REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3nuk_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMIRKYRYGA PFDTEALTEK IETAEEAFPY GEISQKEGFA FTYIMDEDDI DATA SEQUENCE VYGLGESNRG INKRGYCYIS NCTDDPIHTE DKRSLYGAHN FIIVSGKTTF DATA SEQUENCE GLFFDYPSKL TFDIGYTRMD TLKVSCENAD LDIYVIEGEN AYDIVKQFRR DATA SEQUENCE VIGRSYIPPK FAFGFGQSRY GYTTKEDFRA VAKGYRENHI PIDMIYMDID DATA SEQUENCE YMQDFKDFTV NEKNFPDFPE FVKEMKDQEL RLIPIIDAGV KVEKGYEVYE DATA SEQUENCE EGVKNNYFCK REDGSDFVAA VWPGDTHFPD MLNPEARKWF GDKYRFLIDQ DATA SEQUENCE GIEGFWNDMN EPAIFYSSEG LAEAKEFAGE FAKDTEGKIH PWAMQAKMKD DATA SEQUENCE IVNSPEDYKR FYHNVNGKKI RHDKVHNLFG YNMTRAAGEA FERIDPEKRF DATA SEQUENCE LMFSRSSYIG MHRYGGIWMG DNKSWWSHIL LNLKMLPSLN MCGFMYTGAD DATA SEQUENCE LGGFGDDTTR DLLLRFLALG VFTPLMRDHA AEGTREQECY QFENIEDFRS DATA SEQUENCE VINARYRLVP YLYSEYMKAA LNDDMYFKPL GFVYPDDKMA IRVEDQLMLG DATA SEQUENCE NEIMIAPVYE QNARGRYVYL PEEMKFIKFM PDGSISEEVL EKGVHYVDVA DATA SEQUENCE LNEVPLFIRS GKCIPVAEAA ECVKDIDTEN MQLIGYEGSS YTLYEDDGIH DATA SEQUENCE KDYDKKENYR VLTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.588 177.584 0.007 0.000 1.274 0 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 0 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 1 M N 0.761 120.371 119.600 0.016 0.000 2.502 1 M HA 0.432 4.911 4.480 -0.002 0.000 0.243 1 M C 0.061 176.398 176.300 0.060 0.000 1.130 1 M CA 0.933 56.253 55.300 0.034 0.000 1.055 1 M CB -0.457 32.160 32.600 0.027 0.000 1.457 1 M HN 0.376 nan 8.290 nan 0.000 0.488 2 I N 0.304 120.910 120.570 0.059 0.000 2.569 2 I HA 0.397 4.566 4.170 -0.002 0.000 0.296 2 I C -0.193 175.961 176.117 0.060 0.000 1.028 2 I CA -0.735 60.626 61.300 0.101 0.000 1.082 2 I CB 2.197 40.277 38.000 0.133 0.000 1.264 2 I HN 0.001 nan 8.210 nan 0.000 0.429 3 R N 3.560 124.087 120.500 0.046 0.000 2.621 3 R HA 0.423 4.762 4.340 -0.002 0.000 0.284 3 R C -1.028 175.108 176.300 -0.272 0.000 0.998 3 R CA -0.975 55.033 56.100 -0.154 0.000 0.895 3 R CB 2.999 33.137 30.300 -0.270 0.000 1.195 3 R HN 0.475 nan 8.270 nan 0.000 0.450 4 K N 2.809 122.946 120.400 -0.437 0.000 2.183 4 K HA 0.298 4.616 4.320 -0.002 0.000 0.274 4 K C -1.354 174.828 176.600 -0.697 0.000 1.009 4 K CA -0.411 55.505 56.287 -0.618 0.000 0.888 4 K CB 0.760 32.912 32.500 -0.580 0.000 1.078 4 K HN 0.471 nan 8.250 nan 0.000 0.459 5 Y N 2.812 122.972 120.300 -0.234 0.000 2.328 5 Y HA 0.320 4.868 4.550 -0.002 0.000 0.337 5 Y C 0.177 175.908 175.900 -0.282 0.000 0.966 5 Y CA -0.786 57.211 58.100 -0.172 0.000 1.136 5 Y CB 1.517 40.035 38.460 0.096 0.000 1.170 5 Y HN 0.491 nan 8.280 nan 0.000 0.470 6 R N 2.620 122.955 120.500 -0.276 0.000 2.428 6 R HA 0.535 4.874 4.340 -0.002 0.000 0.294 6 R C -1.957 174.027 176.300 -0.526 0.000 1.000 6 R CA -0.537 55.402 56.100 -0.269 0.000 0.960 6 R CB 0.713 30.915 30.300 -0.164 0.000 1.076 6 R HN 0.671 nan 8.270 nan 0.000 0.475 7 Y N 3.284 123.567 120.300 -0.029 0.000 2.338 7 Y HA 0.422 4.970 4.550 -0.002 0.000 0.333 7 Y C 0.941 176.822 175.900 -0.032 0.000 0.968 7 Y CA 0.320 58.397 58.100 -0.038 0.000 1.123 7 Y CB 2.151 40.528 38.460 -0.137 0.000 1.165 7 Y HN 1.036 nan 8.280 nan 0.000 0.452 8 G N 2.033 110.907 108.800 0.124 0.000 2.550 8 G HA2 -0.077 3.881 3.960 -0.002 0.000 0.277 8 G HA3 -0.077 3.881 3.960 -0.002 0.000 0.277 8 G C -0.256 174.681 174.900 0.062 0.000 1.190 8 G CA -0.084 45.070 45.100 0.090 0.000 0.971 8 G HN 1.350 nan 8.290 nan 0.000 0.559 9 A N 1.634 124.497 122.820 0.071 0.000 3.064 9 A HA 0.732 5.051 4.320 -0.002 0.000 0.339 9 A C -1.832 175.806 177.584 0.089 0.000 1.078 9 A CA -0.363 51.712 52.037 0.064 0.000 0.869 9 A CB 0.688 19.724 19.000 0.060 0.000 1.067 9 A HN 0.650 nan 8.150 nan 0.000 0.480 10 P HA 0.058 nan 4.420 nan 0.000 0.267 10 P C -0.313 177.078 177.300 0.152 0.000 1.200 10 P CA 0.127 63.312 63.100 0.142 0.000 0.772 10 P CB 0.356 32.133 31.700 0.128 0.000 0.855 11 F N 2.181 122.160 119.950 0.049 0.000 2.495 11 F HA 0.081 4.607 4.527 -0.002 0.000 0.365 11 F C 0.787 176.617 175.800 0.051 0.000 1.090 11 F CA -0.188 57.827 58.000 0.026 0.000 1.235 11 F CB 0.315 39.302 39.000 -0.022 0.000 1.119 11 F HN 0.187 nan 8.300 nan 0.000 0.562 12 D N 4.130 124.234 120.400 -0.493 0.000 2.344 12 D HA 0.031 4.670 4.640 -0.002 0.000 0.253 12 D C 1.126 177.400 176.300 -0.043 0.000 1.255 12 D CA 0.251 54.125 54.000 -0.210 0.000 0.894 12 D CB 0.923 41.582 40.800 -0.236 0.000 1.067 12 D HN 0.674 nan 8.370 nan 0.000 0.492 13 T N 0.393 115.106 114.554 0.265 0.000 3.067 13 T HA -0.014 4.335 4.350 -0.002 0.000 0.261 13 T C 0.715 175.664 174.700 0.416 0.000 1.110 13 T CA 0.184 62.523 62.100 0.399 0.000 1.113 13 T CB -0.286 68.874 68.868 0.486 0.000 0.917 13 T HN 0.631 nan 8.240 nan 0.000 0.499 14 E N 0.005 120.387 120.200 0.304 0.000 2.971 14 E HA -0.292 4.057 4.350 -0.002 0.000 0.278 14 E C 1.306 178.126 176.600 0.366 0.000 1.009 14 E CA 0.222 56.792 56.400 0.284 0.000 0.862 14 E CB -1.846 27.994 29.700 0.233 0.000 1.436 14 E HN 0.728 nan 8.360 nan 0.000 0.434 15 A N 0.120 123.198 122.820 0.429 0.000 1.858 15 A HA -0.034 4.285 4.320 -0.002 0.000 0.216 15 A C 1.086 178.739 177.584 0.114 0.000 1.190 15 A CA 1.064 53.311 52.037 0.350 0.000 0.617 15 A CB 0.026 19.362 19.000 0.559 0.000 0.827 15 A HN 0.153 nan 8.150 nan 0.000 0.443 16 L N -0.023 121.252 121.223 0.087 0.000 2.350 16 L HA 0.265 4.604 4.340 -0.002 0.000 0.275 16 L C 1.732 178.595 176.870 -0.011 0.000 1.099 16 L CA 0.868 55.666 54.840 -0.070 0.000 0.808 16 L CB 1.539 43.511 42.059 -0.145 0.000 1.149 16 L HN 0.442 nan 8.230 nan 0.000 0.442 17 T N -1.981 112.534 114.554 -0.064 0.000 3.040 17 T HA 0.096 4.444 4.350 -0.002 0.000 0.252 17 T C 0.644 175.323 174.700 -0.035 0.000 1.064 17 T CA -0.121 61.958 62.100 -0.035 0.000 1.110 17 T CB -0.029 68.803 68.868 -0.060 0.000 0.921 17 T HN 0.371 nan 8.240 nan 0.000 0.480 18 E N 1.932 122.093 120.200 -0.065 0.000 2.229 18 E HA 0.391 4.740 4.350 -0.002 0.000 0.283 18 E C -0.448 176.152 176.600 -0.000 0.000 1.030 18 E CA -0.550 55.824 56.400 -0.044 0.000 0.836 18 E CB 0.882 30.538 29.700 -0.073 0.000 1.068 18 E HN 0.131 nan 8.360 nan 0.000 0.401 19 K N 5.213 125.625 120.400 0.020 0.000 2.312 19 K HA 0.206 4.525 4.320 -0.002 0.000 0.287 19 K C -0.996 175.640 176.600 0.061 0.000 1.062 19 K CA -0.285 56.032 56.287 0.051 0.000 0.934 19 K CB 0.274 32.794 32.500 0.033 0.000 1.027 19 K HN 0.444 nan 8.250 nan 0.000 0.478 20 I N 3.704 124.346 120.570 0.120 0.000 2.354 20 I HA 0.245 4.414 4.170 -0.002 0.000 0.292 20 I C 0.552 176.695 176.117 0.044 0.000 0.989 20 I CA -0.721 60.645 61.300 0.109 0.000 1.188 20 I CB 1.265 39.415 38.000 0.250 0.000 1.342 20 I HN 0.769 nan 8.210 nan 0.000 0.457 21 E N 4.093 124.288 120.200 -0.009 0.000 2.390 21 E HA 0.126 4.475 4.350 -0.002 0.000 0.261 21 E C -0.629 175.908 176.600 -0.105 0.000 1.076 21 E CA -0.248 56.125 56.400 -0.045 0.000 0.905 21 E CB 0.929 30.602 29.700 -0.045 0.000 0.984 21 E HN 0.521 nan 8.360 nan 0.000 0.427 22 T N 2.504 116.990 114.554 -0.114 0.000 2.799 22 T HA 0.292 4.641 4.350 -0.002 0.000 0.296 22 T C 0.004 174.588 174.700 -0.192 0.000 0.947 22 T CA -0.203 61.794 62.100 -0.172 0.000 1.141 22 T CB 0.913 69.703 68.868 -0.129 0.000 0.891 22 T HN 0.524 nan 8.240 nan 0.000 0.533 23 A N 2.898 125.527 122.820 -0.320 0.000 2.332 23 A HA 0.438 4.756 4.320 -0.002 0.000 0.258 23 A C 1.099 178.602 177.584 -0.134 0.000 1.087 23 A CA -0.436 51.421 52.037 -0.300 0.000 0.802 23 A CB 0.332 18.960 19.000 -0.621 0.000 1.042 23 A HN 0.828 nan 8.150 nan 0.000 0.489 24 E N -0.379 119.792 120.200 -0.048 0.000 2.330 24 E HA 0.031 4.379 4.350 -0.002 0.000 0.200 24 E C 0.647 177.288 176.600 0.069 0.000 0.922 24 E CA 0.494 56.898 56.400 0.007 0.000 0.935 24 E CB 0.128 29.823 29.700 -0.008 0.000 0.917 24 E HN 0.810 nan 8.360 nan 0.000 0.491 25 E N 0.472 120.731 120.200 0.098 0.000 2.369 25 E HA 0.333 4.682 4.350 -0.002 0.000 0.255 25 E C -0.122 176.565 176.600 0.145 0.000 1.172 25 E CA -0.378 56.081 56.400 0.099 0.000 0.932 25 E CB 0.668 30.404 29.700 0.060 0.000 1.040 25 E HN -0.007 nan 8.360 nan 0.000 0.454 26 A N 1.358 124.220 122.820 0.070 0.000 2.555 26 A HA 0.048 4.367 4.320 -0.002 0.000 0.233 26 A C -0.186 177.375 177.584 -0.037 0.000 1.060 26 A CA -0.279 51.788 52.037 0.051 0.000 0.759 26 A CB -0.425 18.594 19.000 0.031 0.000 0.995 26 A HN 0.552 nan 8.150 nan 0.000 0.506 27 F N 3.463 123.290 119.950 -0.205 0.000 2.571 27 F HA 0.263 4.789 4.527 -0.002 0.000 0.384 27 F C -1.238 174.395 175.800 -0.278 0.000 1.058 27 F CA -1.144 56.604 58.000 -0.419 0.000 1.200 27 F CB 0.801 39.659 39.000 -0.236 0.000 1.077 27 F HN 0.445 nan 8.300 nan 0.000 0.558 28 P HA -0.075 nan 4.420 nan 0.000 0.223 28 P C -1.254 175.578 177.300 -0.781 0.000 1.151 28 P CA 1.369 64.047 63.100 -0.702 0.000 0.787 28 P CB 0.100 31.297 31.700 -0.838 0.000 0.788 29 Y N -1.599 118.603 120.300 -0.163 0.000 2.457 29 Y HA 0.510 5.059 4.550 -0.002 0.000 0.343 29 Y C 1.295 177.499 175.900 0.507 0.000 0.994 29 Y CA -0.350 57.761 58.100 0.018 0.000 1.031 29 Y CB 1.555 39.671 38.460 -0.574 0.000 1.246 29 Y HN 0.048 nan 8.280 nan 0.000 0.449 30 G N 2.393 111.565 108.800 0.619 0.000 2.552 30 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.265 30 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.265 30 G C -0.745 174.292 174.900 0.229 0.000 1.234 30 G CA 0.019 45.379 45.100 0.433 0.000 0.944 30 G HN 0.622 nan 8.290 nan 0.000 0.568 31 E N -0.625 119.604 120.200 0.048 0.000 2.340 31 E HA 0.597 4.945 4.350 -0.002 0.000 0.273 31 E C -0.906 175.620 176.600 -0.124 0.000 0.891 31 E CA -1.017 55.375 56.400 -0.013 0.000 0.757 31 E CB 2.315 31.978 29.700 -0.062 0.000 1.231 31 E HN 0.380 nan 8.360 nan 0.000 0.439 32 I N 1.443 121.917 120.570 -0.159 0.000 2.441 32 I HA 0.341 4.510 4.170 -0.002 0.000 0.295 32 I C -0.081 175.858 176.117 -0.297 0.000 0.994 32 I CA -0.464 60.633 61.300 -0.338 0.000 1.144 32 I CB 1.512 39.291 38.000 -0.368 0.000 1.314 32 I HN 0.404 nan 8.210 nan 0.000 0.445 33 S N 4.979 120.418 115.700 -0.434 0.000 2.541 33 S HA 0.449 4.918 4.470 -0.002 0.000 0.280 33 S C -0.137 174.292 174.600 -0.285 0.000 1.112 33 S CA -0.481 57.550 58.200 -0.282 0.000 0.925 33 S CB 1.694 64.758 63.200 -0.226 0.000 1.067 33 S HN 0.623 nan 8.310 nan 0.000 0.479 34 Q N 2.653 122.381 119.800 -0.120 0.000 2.179 34 Q HA 0.186 4.524 4.340 -0.002 0.000 0.213 34 Q C 1.244 177.227 176.000 -0.028 0.000 0.833 34 Q CA -0.355 55.427 55.803 -0.035 0.000 0.990 34 Q CB 0.502 29.267 28.738 0.046 0.000 1.132 34 Q HN 0.693 nan 8.270 nan 0.000 0.493 35 K N 1.561 121.926 120.400 -0.058 0.000 1.969 35 K HA -0.133 4.186 4.320 -0.002 0.000 0.216 35 K C 0.653 177.232 176.600 -0.034 0.000 1.048 35 K CA 1.167 57.429 56.287 -0.042 0.000 0.948 35 K CB 0.309 32.776 32.500 -0.055 0.000 0.726 35 K HN -0.059 nan 8.250 nan 0.000 0.442 36 E N 0.343 120.512 120.200 -0.051 0.000 2.206 36 E HA 0.154 4.503 4.350 -0.002 0.000 0.244 36 E C 0.186 176.767 176.600 -0.031 0.000 1.055 36 E CA 0.357 56.734 56.400 -0.039 0.000 0.970 36 E CB 0.317 29.988 29.700 -0.048 0.000 1.256 36 E HN 0.628 nan 8.360 nan 0.000 0.456 37 G N 3.243 112.041 108.800 -0.002 0.000 2.687 37 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.303 37 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.303 37 G C -0.262 174.681 174.900 0.071 0.000 1.209 37 G CA 0.370 45.488 45.100 0.029 0.000 0.968 37 G HN 0.457 nan 8.290 nan 0.000 0.549 38 F N 1.463 121.327 119.950 -0.142 0.000 2.591 38 F HA 0.733 5.259 4.527 -0.002 0.000 0.309 38 F C -0.308 175.375 175.800 -0.194 0.000 1.098 38 F CA 0.222 58.106 58.000 -0.193 0.000 0.937 38 F CB 1.950 40.799 39.000 -0.252 0.000 1.250 38 F HN 1.436 nan 8.300 nan 0.000 0.447 39 A N 5.101 127.211 122.820 -1.185 0.000 2.488 39 A HA 0.627 4.945 4.320 -0.002 0.000 0.295 39 A C -2.396 174.698 177.584 -0.817 0.000 1.045 39 A CA -0.458 51.118 52.037 -0.768 0.000 0.703 39 A CB 0.755 19.510 19.000 -0.409 0.000 1.271 39 A HN 0.854 nan 8.150 nan 0.000 0.400 40 F N 2.615 122.222 119.950 -0.571 0.000 2.388 40 F HA 0.713 5.238 4.527 -0.002 0.000 0.358 40 F C -0.297 175.434 175.800 -0.116 0.000 1.122 40 F CA -0.048 57.764 58.000 -0.313 0.000 1.056 40 F CB 1.665 40.650 39.000 -0.026 0.000 1.155 40 F HN 0.415 nan 8.300 nan 0.000 0.461 41 T N 6.771 120.857 114.554 -0.780 0.000 2.807 41 T HA 0.368 4.716 4.350 -0.002 0.000 0.279 41 T C -1.869 172.439 174.700 -0.654 0.000 0.993 41 T CA -0.417 61.309 62.100 -0.623 0.000 0.970 41 T CB 1.036 69.715 68.868 -0.314 0.000 0.950 41 T HN 0.611 nan 8.240 nan 0.000 0.441 42 Y N 2.998 122.949 120.300 -0.581 0.000 2.433 42 Y HA 0.526 5.075 4.550 -0.002 0.000 0.337 42 Y C -1.340 174.520 175.900 -0.067 0.000 1.026 42 Y CA -1.348 56.599 58.100 -0.254 0.000 1.037 42 Y CB 1.039 39.464 38.460 -0.059 0.000 1.245 42 Y HN 0.438 nan 8.280 nan 0.000 0.443 43 I N 7.463 127.651 120.570 -0.637 0.000 2.301 43 I HA 0.243 4.411 4.170 -0.002 0.000 0.292 43 I C -0.154 175.561 176.117 -0.669 0.000 1.046 43 I CA -0.137 60.874 61.300 -0.482 0.000 1.282 43 I CB 0.728 38.546 38.000 -0.303 0.000 1.409 43 I HN 0.714 nan 8.210 nan 0.000 0.484 44 M N 4.260 123.671 119.600 -0.315 0.000 2.235 44 M HA 0.151 4.630 4.480 -0.002 0.000 0.351 44 M C 0.244 176.508 176.300 -0.061 0.000 1.178 44 M CA -0.317 54.917 55.300 -0.111 0.000 1.143 44 M CB 0.696 33.328 32.600 0.053 0.000 1.530 44 M HN 0.416 nan 8.290 nan 0.000 0.461 45 D N 1.340 121.743 120.400 0.005 0.000 2.399 45 D HA -0.034 4.605 4.640 -0.002 0.000 0.241 45 D C 1.140 177.449 176.300 0.014 0.000 1.133 45 D CA 0.026 54.035 54.000 0.015 0.000 0.890 45 D CB 0.904 41.734 40.800 0.050 0.000 1.201 45 D HN 0.713 nan 8.370 nan 0.000 0.432 46 E N 1.519 121.722 120.200 0.004 0.000 2.160 46 E HA -0.252 4.096 4.350 -0.002 0.000 0.195 46 E C 0.440 177.041 176.600 0.003 0.000 0.991 46 E CA 1.070 57.470 56.400 0.000 0.000 0.810 46 E CB -0.031 29.666 29.700 -0.005 0.000 0.742 46 E HN 0.433 nan 8.360 nan 0.000 0.466 47 D N 1.135 121.541 120.400 0.010 0.000 2.339 47 D HA 0.045 4.684 4.640 -0.002 0.000 0.217 47 D C -0.418 175.887 176.300 0.009 0.000 1.050 47 D CA 0.147 54.152 54.000 0.008 0.000 0.856 47 D CB -0.091 40.718 40.800 0.014 0.000 0.922 47 D HN 0.129 nan 8.370 nan 0.000 0.518 48 D N 0.348 120.759 120.400 0.018 0.000 2.399 48 D HA 0.150 4.788 4.640 -0.002 0.000 0.241 48 D C 0.580 176.858 176.300 -0.036 0.000 1.133 48 D CA 0.324 54.333 54.000 0.014 0.000 0.890 48 D CB 1.342 42.175 40.800 0.054 0.000 1.201 48 D HN 0.070 nan 8.370 nan 0.000 0.432 49 I N 1.108 121.626 120.570 -0.085 0.000 2.509 49 I HA 0.249 4.418 4.170 -0.002 0.000 0.293 49 I C -0.464 175.490 176.117 -0.272 0.000 1.020 49 I CA -1.032 60.139 61.300 -0.216 0.000 1.088 49 I CB 2.128 39.925 38.000 -0.337 0.000 1.267 49 I HN -0.098 nan 8.210 nan 0.000 0.430 50 V N 6.367 126.108 119.914 -0.288 0.000 2.384 50 V HA 0.376 4.494 4.120 -0.002 0.000 0.287 50 V C -0.780 175.133 176.094 -0.301 0.000 1.020 50 V CA -0.523 61.640 62.300 -0.228 0.000 0.850 50 V CB 1.155 32.914 31.823 -0.106 0.000 0.987 50 V HN 0.422 nan 8.190 nan 0.000 0.436 51 Y N 2.463 122.683 120.300 -0.132 0.000 2.568 51 Y HA 0.890 5.438 4.550 -0.002 0.000 0.327 51 Y C 0.951 176.702 175.900 -0.248 0.000 1.163 51 Y CA 0.637 58.651 58.100 -0.144 0.000 1.219 51 Y CB 1.888 40.319 38.460 -0.049 0.000 1.308 51 Y HN 0.916 nan 8.280 nan 0.000 0.503 52 G N -0.530 108.246 108.800 -0.039 0.000 2.384 52 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.204 52 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.204 52 G C -0.404 174.386 174.900 -0.183 0.000 1.237 52 G CA -0.471 44.528 45.100 -0.169 0.000 1.060 52 G HN 0.984 nan 8.290 nan 0.000 0.514 53 L N -0.128 120.986 121.223 -0.181 0.000 4.560 53 L HA -0.199 4.140 4.340 -0.002 0.000 0.415 53 L C 2.382 179.255 176.870 0.005 0.000 1.123 53 L CA 1.431 56.154 54.840 -0.196 0.000 0.991 53 L CB -1.673 40.106 42.059 -0.467 0.000 2.127 53 L HN 2.944 nan 8.230 nan 0.000 0.765 54 G N 0.698 109.559 108.800 0.102 0.000 2.702 54 G HA2 -0.426 3.533 3.960 -0.002 0.000 0.342 54 G HA3 -0.426 3.533 3.960 -0.002 0.000 0.342 54 G C 0.177 175.196 174.900 0.199 0.000 1.258 54 G CA 0.882 46.112 45.100 0.217 0.000 0.990 54 G HN 0.619 nan 8.290 nan 0.000 0.548 55 E N 1.444 121.860 120.200 0.361 0.000 1.932 55 E HA 0.476 4.825 4.350 -0.002 0.000 0.275 55 E C 0.246 176.834 176.600 -0.020 0.000 1.159 55 E CA 0.346 56.802 56.400 0.093 0.000 0.905 55 E CB -0.180 29.552 29.700 0.054 0.000 1.059 55 E HN 0.789 nan 8.360 nan 0.000 0.400 56 S N 3.238 118.932 115.700 -0.009 0.000 2.656 56 S HA 0.375 4.844 4.470 -0.002 0.000 0.273 56 S C -0.523 174.119 174.600 0.070 0.000 1.168 56 S CA -1.151 57.061 58.200 0.019 0.000 0.817 56 S CB 1.276 64.486 63.200 0.017 0.000 1.146 56 S HN 0.394 nan 8.310 nan 0.000 0.475 57 N N 0.826 119.630 118.700 0.173 0.000 2.347 57 N HA 0.531 5.270 4.740 -0.002 0.000 0.253 57 N C 0.482 176.137 175.510 0.242 0.000 1.274 57 N CA 0.086 53.226 53.050 0.150 0.000 0.941 57 N CB -0.153 38.399 38.487 0.108 0.000 1.200 57 N HN 0.785 nan 8.380 nan 0.000 0.514 58 R N -1.829 118.755 120.500 0.140 0.000 4.061 58 R HA -0.138 4.201 4.340 -0.002 0.000 0.344 58 R C 0.357 176.708 176.300 0.085 0.000 0.241 58 R CA 0.961 57.134 56.100 0.121 0.000 1.129 58 R CB -1.886 28.541 30.300 0.212 0.000 1.090 58 R HN 0.698 nan 8.270 nan 0.000 0.518 59 G N -0.501 108.343 108.800 0.073 0.000 2.532 59 G HA2 0.554 4.512 3.960 -0.002 0.000 0.291 59 G HA3 0.554 4.512 3.960 -0.002 0.000 0.291 59 G C 1.289 176.186 174.900 -0.006 0.000 1.349 59 G CA -0.158 44.953 45.100 0.019 0.000 1.038 59 G HN 0.425 nan 8.290 nan 0.000 0.518 60 I N -0.384 120.173 120.570 -0.023 0.000 2.286 60 I HA -0.070 4.099 4.170 -0.002 0.000 0.245 60 I C 0.921 176.998 176.117 -0.068 0.000 1.104 60 I CA 0.504 61.795 61.300 -0.015 0.000 1.397 60 I CB -0.081 37.926 38.000 0.011 0.000 1.072 60 I HN 0.239 nan 8.210 nan 0.000 0.417 61 N N 2.097 120.728 118.700 -0.115 0.000 2.402 61 N HA -0.002 4.737 4.740 -0.002 0.000 0.252 61 N C 0.683 176.139 175.510 -0.091 0.000 1.118 61 N CA 0.179 53.113 53.050 -0.193 0.000 0.945 61 N CB 0.639 39.021 38.487 -0.174 0.000 1.147 61 N HN 0.001 nan 8.380 nan 0.000 0.495 62 K N 2.492 122.819 120.400 -0.122 0.000 2.439 62 K HA 0.016 4.335 4.320 -0.002 0.000 0.197 62 K C 0.306 176.985 176.600 0.131 0.000 1.041 62 K CA 0.267 56.512 56.287 -0.070 0.000 0.970 62 K CB -0.019 32.253 32.500 -0.380 0.000 0.773 62 K HN 0.494 nan 8.250 nan 0.000 0.479 63 R N 0.429 120.966 120.500 0.062 0.000 2.566 63 R HA 0.024 4.362 4.340 -0.002 0.000 0.273 63 R C 0.878 177.285 176.300 0.179 0.000 0.981 63 R CA 1.189 57.358 56.100 0.115 0.000 1.091 63 R CB -0.088 30.239 30.300 0.044 0.000 0.924 63 R HN 0.481 nan 8.270 nan 0.000 0.411 64 G N 0.863 109.797 108.800 0.223 0.000 2.143 64 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.175 64 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.175 64 G C -0.851 174.284 174.900 0.391 0.000 1.004 64 G CA -0.188 45.049 45.100 0.229 0.000 0.671 64 G HN 0.598 nan 8.290 nan 0.000 0.512 65 Y N -1.372 119.056 120.300 0.213 0.000 2.895 65 Y HA 0.608 5.157 4.550 -0.002 0.000 0.339 65 Y C -0.763 175.075 175.900 -0.102 0.000 1.363 65 Y CA -0.798 57.354 58.100 0.087 0.000 1.085 65 Y CB 0.758 39.127 38.460 -0.153 0.000 1.500 65 Y HN 0.659 nan 8.280 nan 0.000 0.442 66 C N 2.529 121.111 119.300 -1.197 0.000 2.351 66 C HA 0.815 5.273 4.460 -0.002 0.000 0.326 66 C C -1.766 172.739 174.990 -0.808 0.000 1.272 66 C CA -0.457 58.025 59.018 -0.894 0.000 1.650 66 C CB -1.014 26.004 27.740 -1.203 0.000 2.257 66 C HN 0.541 nan 8.230 nan 0.000 0.505 67 Y N 5.706 125.957 120.300 -0.081 0.000 2.346 67 Y HA 0.602 5.151 4.550 -0.002 0.000 0.332 67 Y C 0.182 176.142 175.900 0.100 0.000 0.985 67 Y CA -0.719 57.389 58.100 0.013 0.000 1.112 67 Y CB 0.973 39.437 38.460 0.007 0.000 1.170 67 Y HN 0.451 nan 8.280 nan 0.000 0.447 68 I N 2.633 123.297 120.570 0.156 0.000 2.339 68 I HA 0.257 4.426 4.170 -0.002 0.000 0.290 68 I C -0.196 176.014 176.117 0.155 0.000 0.994 68 I CA -0.600 60.784 61.300 0.140 0.000 1.191 68 I CB 1.540 39.555 38.000 0.026 0.000 1.343 68 I HN 0.550 nan 8.210 nan 0.000 0.458 69 S N 5.516 121.357 115.700 0.236 0.000 2.498 69 S HA 0.155 4.623 4.470 -0.002 0.000 0.314 69 S C -0.034 174.651 174.600 0.142 0.000 1.141 69 S CA -0.073 58.250 58.200 0.204 0.000 1.087 69 S CB -0.634 62.765 63.200 0.332 0.000 1.178 69 S HN 0.568 nan 8.310 nan 0.000 0.533 70 N N 2.398 121.149 118.700 0.086 0.000 2.793 70 N HA 0.134 4.872 4.740 -0.002 0.000 0.251 70 N C -1.140 174.413 175.510 0.072 0.000 1.308 70 N CA -0.482 52.610 53.050 0.070 0.000 0.781 70 N CB 0.297 38.784 38.487 0.000 0.000 1.439 70 N HN 0.382 nan 8.380 nan 0.000 0.562 71 C N 2.231 121.610 119.300 0.131 0.000 2.531 71 C HA 0.259 4.717 4.460 -0.002 0.000 0.401 71 C C 0.497 175.564 174.990 0.128 0.000 1.473 71 C CA 0.246 59.313 59.018 0.081 0.000 1.472 71 C CB -1.844 25.889 27.740 -0.011 0.000 2.429 71 C HN 0.526 nan 8.230 nan 0.000 0.620 72 T N 2.391 116.955 114.554 0.016 0.000 2.881 72 T HA 0.176 4.524 4.350 -0.002 0.000 0.290 72 T C -0.502 174.162 174.700 -0.059 0.000 1.000 72 T CA -0.332 61.770 62.100 0.002 0.000 0.978 72 T CB 1.313 70.157 68.868 -0.040 0.000 0.997 72 T HN 0.646 nan 8.240 nan 0.000 0.443 73 D N 2.918 123.381 120.400 0.106 0.000 2.416 73 D HA 0.166 4.804 4.640 -0.002 0.000 0.240 73 D C -0.748 175.619 176.300 0.111 0.000 1.250 73 D CA -0.030 54.094 54.000 0.207 0.000 0.967 73 D CB 0.205 41.162 40.800 0.261 0.000 1.059 73 D HN 0.308 nan 8.370 nan 0.000 0.512 74 D N 4.126 124.514 120.400 -0.020 0.000 2.473 74 D HA 0.215 4.853 4.640 -0.002 0.000 0.253 74 D C -2.114 174.269 176.300 0.139 0.000 1.233 74 D CA -1.902 52.126 54.000 0.046 0.000 0.908 74 D CB 2.213 43.008 40.800 -0.008 0.000 1.170 74 D HN 0.145 nan 8.370 nan 0.000 0.558 75 P HA 0.185 nan 4.420 nan 0.000 0.249 75 P C 0.357 177.601 177.300 -0.094 0.000 1.229 75 P CA 0.156 63.283 63.100 0.045 0.000 0.788 75 P CB 0.401 32.186 31.700 0.141 0.000 1.072 76 I N 1.318 121.910 120.570 0.037 0.000 2.460 76 I HA 0.179 4.347 4.170 -0.002 0.000 0.277 76 I C 0.148 176.424 176.117 0.264 0.000 1.057 76 I CA -0.815 60.545 61.300 0.101 0.000 1.179 76 I CB 0.389 38.496 38.000 0.178 0.000 1.329 76 I HN -0.170 nan 8.210 nan 0.000 0.478 77 H N 3.888 123.074 119.070 0.194 0.000 2.983 77 H HA 0.113 4.668 4.556 -0.002 0.000 0.222 77 H C 0.865 176.427 175.328 0.391 0.000 1.828 77 H CA -0.393 55.785 56.048 0.216 0.000 1.309 77 H CB -0.894 28.929 29.762 0.103 0.000 1.644 77 H HN 0.482 nan 8.280 nan 0.000 0.561 78 T N -2.312 112.515 114.554 0.455 0.000 2.788 78 T HA 0.053 4.402 4.350 -0.002 0.000 0.287 78 T C 1.402 176.230 174.700 0.214 0.000 1.007 78 T CA -0.781 61.542 62.100 0.370 0.000 1.005 78 T CB 1.301 70.331 68.868 0.270 0.000 1.012 78 T HN 0.583 nan 8.240 nan 0.000 0.530 79 E N 0.289 120.561 120.200 0.120 0.000 2.482 79 E HA -0.101 4.247 4.350 -0.002 0.000 0.196 79 E C 0.956 177.493 176.600 -0.105 0.000 1.047 79 E CA 0.680 57.085 56.400 0.008 0.000 0.869 79 E CB -0.174 29.501 29.700 -0.042 0.000 0.836 79 E HN 0.818 nan 8.360 nan 0.000 0.520 80 D N 1.100 121.493 120.400 -0.012 0.000 2.347 80 D HA -0.056 4.582 4.640 -0.002 0.000 0.213 80 D C 0.276 176.667 176.300 0.152 0.000 0.985 80 D CA 0.119 54.153 54.000 0.057 0.000 0.879 80 D CB 0.034 40.887 40.800 0.088 0.000 0.919 80 D HN -0.103 nan 8.370 nan 0.000 0.526 81 K N 1.218 121.682 120.400 0.107 0.000 2.382 81 K HA 0.148 4.467 4.320 -0.002 0.000 0.275 81 K C 1.269 177.908 176.600 0.064 0.000 1.009 81 K CA -0.153 56.183 56.287 0.081 0.000 0.970 81 K CB 1.408 33.953 32.500 0.075 0.000 0.934 81 K HN 0.078 nan 8.250 nan 0.000 0.479 82 R N 0.281 120.785 120.500 0.007 0.000 2.282 82 R HA 0.127 4.466 4.340 -0.002 0.000 0.195 82 R C -0.016 176.273 176.300 -0.018 0.000 0.909 82 R CA 0.133 56.206 56.100 -0.046 0.000 1.039 82 R CB 0.581 30.809 30.300 -0.119 0.000 1.015 82 R HN 0.361 nan 8.270 nan 0.000 0.513 83 S N 0.889 116.568 115.700 -0.035 0.000 2.619 83 S HA 0.508 4.977 4.470 -0.002 0.000 0.280 83 S C -0.070 174.442 174.600 -0.146 0.000 1.150 83 S CA -0.651 57.516 58.200 -0.055 0.000 0.978 83 S CB 2.148 65.326 63.200 -0.037 0.000 1.041 83 S HN -0.033 nan 8.310 nan 0.000 0.485 84 L N 0.940 122.039 121.223 -0.206 0.000 2.783 84 L HA 0.512 4.850 4.340 -0.002 0.000 0.205 84 L C 0.572 177.213 176.870 -0.380 0.000 1.985 84 L CA -0.810 53.773 54.840 -0.428 0.000 2.546 84 L CB 0.002 41.798 42.059 -0.439 0.000 2.829 84 L HN 0.658 nan 8.230 nan 0.000 0.614 85 Y N -0.249 119.969 120.300 -0.137 0.000 2.490 85 Y HA 0.230 4.779 4.550 -0.002 0.000 0.285 85 Y C 1.267 177.081 175.900 -0.144 0.000 1.117 85 Y CA -0.004 58.026 58.100 -0.118 0.000 1.262 85 Y CB -0.306 38.059 38.460 -0.159 0.000 1.043 85 Y HN 0.372 nan 8.280 nan 0.000 0.553 86 G N -0.074 108.666 108.800 -0.100 0.000 2.434 86 G HA2 0.612 4.571 3.960 -0.002 0.000 0.330 86 G HA3 0.612 4.571 3.960 -0.002 0.000 0.330 86 G C -1.115 173.542 174.900 -0.405 0.000 1.155 86 G CA -0.505 44.375 45.100 -0.367 0.000 0.917 86 G HN 0.178 nan 8.290 nan 0.000 0.493 87 A N 1.461 124.031 122.820 -0.417 0.000 2.646 87 A HA 0.623 4.942 4.320 -0.002 0.000 0.312 87 A C -0.784 176.793 177.584 -0.011 0.000 1.245 87 A CA -0.609 51.385 52.037 -0.071 0.000 0.755 87 A CB 0.160 19.310 19.000 0.251 0.000 1.132 87 A HN 0.822 nan 8.150 nan 0.000 0.458 88 H N 2.372 121.512 119.070 0.118 0.000 2.645 88 H HA 0.223 4.778 4.556 -0.002 0.000 0.257 88 H C -0.274 175.160 175.328 0.177 0.000 1.269 88 H CA -0.900 55.220 56.048 0.120 0.000 1.409 88 H CB 0.781 30.608 29.762 0.109 0.000 1.434 88 H HN 0.555 nan 8.280 nan 0.000 0.505 89 N N 2.331 121.309 118.700 0.463 0.000 2.623 89 N HA -0.014 4.725 4.740 -0.002 0.000 0.263 89 N C -0.896 175.069 175.510 0.758 0.000 1.218 89 N CA 0.054 53.460 53.050 0.593 0.000 0.949 89 N CB -0.047 38.832 38.487 0.654 0.000 1.270 89 N HN 0.387 nan 8.380 nan 0.000 0.507 90 F N 2.281 122.403 119.950 0.287 0.000 2.426 90 F HA 0.515 5.040 4.527 -0.002 0.000 0.348 90 F C -0.217 175.581 175.800 -0.004 0.000 1.124 90 F CA -2.000 56.040 58.000 0.066 0.000 1.008 90 F CB 0.524 39.293 39.000 -0.386 0.000 1.139 90 F HN -0.017 nan 8.300 nan 0.000 0.452 91 I N 4.288 124.732 120.570 -0.210 0.000 2.785 91 I HA 0.704 4.872 4.170 -0.002 0.000 0.302 91 I C -1.559 174.267 176.117 -0.485 0.000 1.069 91 I CA -1.147 59.947 61.300 -0.344 0.000 1.045 91 I CB 2.572 40.551 38.000 -0.035 0.000 1.236 91 I HN 0.424 nan 8.210 nan 0.000 0.429 92 I N 4.629 124.957 120.570 -0.403 0.000 2.447 92 I HA 0.365 4.533 4.170 -0.002 0.000 0.287 92 I C -0.481 175.487 176.117 -0.248 0.000 1.023 92 I CA -0.861 60.244 61.300 -0.325 0.000 1.083 92 I CB 2.003 39.869 38.000 -0.223 0.000 1.245 92 I HN 0.313 nan 8.210 nan 0.000 0.434 93 V N 4.547 124.170 119.914 -0.485 0.000 2.461 93 V HA 0.331 4.449 4.120 -0.002 0.000 0.275 93 V C 0.326 176.268 176.094 -0.253 0.000 1.047 93 V CA -0.091 61.955 62.300 -0.423 0.000 0.955 93 V CB 1.257 32.621 31.823 -0.764 0.000 0.988 93 V HN 0.772 nan 8.190 nan 0.000 0.471 94 S N 3.274 118.929 115.700 -0.075 0.000 2.552 94 S HA 0.888 5.357 4.470 -0.002 0.000 0.314 94 S C 0.122 174.745 174.600 0.037 0.000 1.099 94 S CA 0.393 58.613 58.200 0.034 0.000 1.070 94 S CB 1.107 64.434 63.200 0.212 0.000 0.998 94 S HN 1.285 nan 8.310 nan 0.000 0.474 95 G N 3.978 112.814 108.800 0.060 0.000 2.452 95 G HA2 0.141 4.099 3.960 -0.002 0.000 0.224 95 G HA3 0.141 4.099 3.960 -0.002 0.000 0.224 95 G C -0.042 174.911 174.900 0.087 0.000 1.208 95 G CA -0.429 44.714 45.100 0.071 0.000 0.946 95 G HN 0.540 nan 8.290 nan 0.000 0.481 96 K N -0.304 120.152 120.400 0.095 0.000 2.001 96 K HA -0.009 4.309 4.320 -0.002 0.000 0.214 96 K C 0.741 177.422 176.600 0.134 0.000 1.050 96 K CA 1.754 58.102 56.287 0.102 0.000 0.934 96 K CB -0.450 32.109 32.500 0.098 0.000 0.718 96 K HN 0.319 nan 8.250 nan 0.000 0.443 97 T N 1.504 116.168 114.554 0.183 0.000 2.744 97 T HA 0.214 4.563 4.350 -0.002 0.000 0.291 97 T C -0.457 174.385 174.700 0.236 0.000 0.957 97 T CA -0.226 62.026 62.100 0.252 0.000 1.002 97 T CB 1.558 70.642 68.868 0.360 0.000 0.919 97 T HN -0.007 nan 8.240 nan 0.000 0.468 98 T N 4.766 119.446 114.554 0.210 0.000 2.881 98 T HA 0.746 5.095 4.350 -0.002 0.000 0.290 98 T C -1.008 173.779 174.700 0.144 0.000 1.000 98 T CA -0.620 61.536 62.100 0.093 0.000 0.978 98 T CB 0.461 69.363 68.868 0.057 0.000 0.997 98 T HN 0.573 nan 8.240 nan 0.000 0.443 99 F N -0.310 119.536 119.950 -0.174 0.000 2.770 99 F HA 0.803 5.328 4.527 -0.002 0.000 0.313 99 F C -0.561 175.152 175.800 -0.145 0.000 1.154 99 F CA -1.289 56.588 58.000 -0.205 0.000 0.923 99 F CB 0.806 39.488 39.000 -0.529 0.000 1.301 99 F HN 0.723 nan 8.300 nan 0.000 0.449 100 G N 1.312 110.169 108.800 0.095 0.000 2.524 100 G HA2 0.724 4.683 3.960 -0.002 0.000 0.310 100 G HA3 0.724 4.683 3.960 -0.002 0.000 0.310 100 G C -2.189 172.845 174.900 0.224 0.000 1.279 100 G CA -1.138 43.998 45.100 0.061 0.000 0.974 100 G HN 0.804 nan 8.290 nan 0.000 0.484 101 L N 1.016 122.356 121.223 0.196 0.000 2.408 101 L HA 0.544 4.883 4.340 -0.002 0.000 0.268 101 L C -1.491 175.613 176.870 0.391 0.000 0.986 101 L CA -0.856 54.110 54.840 0.209 0.000 0.820 101 L CB 2.628 44.722 42.059 0.060 0.000 1.303 101 L HN 0.507 nan 8.230 nan 0.000 0.411 102 F N 3.347 123.394 119.950 0.161 0.000 2.445 102 F HA 0.516 5.042 4.527 -0.002 0.000 0.348 102 F C -1.097 174.856 175.800 0.255 0.000 1.125 102 F CA -1.147 57.002 58.000 0.249 0.000 0.983 102 F CB 0.931 40.006 39.000 0.126 0.000 1.198 102 F HN 0.140 nan 8.300 nan 0.000 0.436 103 F N 4.865 124.737 119.950 -0.131 0.000 2.423 103 F HA 0.180 4.706 4.527 -0.002 0.000 0.356 103 F C 0.619 176.146 175.800 -0.455 0.000 1.170 103 F CA -0.454 57.449 58.000 -0.162 0.000 1.163 103 F CB 0.214 39.246 39.000 0.053 0.000 1.318 103 F HN 0.365 nan 8.300 nan 0.000 0.569 104 D N 4.110 124.304 120.400 -0.344 0.000 2.470 104 D HA 0.035 4.673 4.640 -0.002 0.000 0.226 104 D C -1.348 175.120 176.300 0.280 0.000 1.196 104 D CA 0.276 54.214 54.000 -0.103 0.000 0.979 104 D CB -0.252 40.652 40.800 0.173 0.000 1.059 104 D HN 0.396 nan 8.370 nan 0.000 0.515 105 Y N 3.836 124.266 120.300 0.216 0.000 2.401 105 Y HA 0.372 4.921 4.550 -0.002 0.000 0.330 105 Y C -2.307 173.708 175.900 0.192 0.000 1.071 105 Y CA -2.009 56.191 58.100 0.166 0.000 1.049 105 Y CB 2.361 40.885 38.460 0.107 0.000 1.239 105 Y HN 0.073 nan 8.280 nan 0.000 0.437 106 P HA 0.155 nan 4.420 nan 0.000 0.261 106 P C -0.003 176.985 177.300 -0.519 0.000 1.268 106 P CA 0.592 63.420 63.100 -0.454 0.000 0.833 106 P CB 0.890 32.307 31.700 -0.471 0.000 1.231 107 S N -0.364 114.801 115.700 -0.893 0.000 2.776 107 S HA 0.375 4.844 4.470 -0.002 0.000 0.306 107 S C -0.263 174.273 174.600 -0.106 0.000 1.114 107 S CA -0.860 57.011 58.200 -0.548 0.000 0.973 107 S CB 0.691 63.533 63.200 -0.596 0.000 1.250 107 S HN -0.167 nan 8.310 nan 0.000 0.549 108 K N 1.586 122.002 120.400 0.026 0.000 2.402 108 K HA 0.095 4.413 4.320 -0.002 0.000 0.279 108 K C -1.229 175.507 176.600 0.228 0.000 1.082 108 K CA 0.090 56.441 56.287 0.106 0.000 1.080 108 K CB -0.338 32.177 32.500 0.024 0.000 0.899 108 K HN 0.358 nan 8.250 nan 0.000 0.469 109 L N 4.507 125.849 121.223 0.198 0.000 2.349 109 L HA 0.341 4.680 4.340 -0.002 0.000 0.278 109 L C -1.018 175.820 176.870 -0.052 0.000 0.996 109 L CA 0.004 54.889 54.840 0.075 0.000 0.825 109 L CB 2.135 44.277 42.059 0.137 0.000 1.243 109 L HN 0.497 nan 8.230 nan 0.000 0.412 110 T N 5.832 120.269 114.554 -0.195 0.000 2.743 110 T HA 0.441 4.790 4.350 -0.002 0.000 0.292 110 T C -0.482 174.047 174.700 -0.285 0.000 0.972 110 T CA 0.231 62.249 62.100 -0.137 0.000 0.967 110 T CB -0.062 68.741 68.868 -0.108 0.000 0.926 110 T HN 0.264 nan 8.240 nan 0.000 0.459 111 F N 2.813 122.749 119.950 -0.023 0.000 2.334 111 F HA 0.220 4.746 4.527 -0.002 0.000 0.365 111 F C 0.946 176.780 175.800 0.057 0.000 1.124 111 F CA -0.944 57.067 58.000 0.019 0.000 1.166 111 F CB 0.550 39.594 39.000 0.073 0.000 1.355 111 F HN 0.423 nan 8.300 nan 0.000 0.532 112 D N 5.576 126.046 120.400 0.117 0.000 2.494 112 D HA 0.185 4.823 4.640 -0.002 0.000 0.217 112 D C -0.019 176.389 176.300 0.179 0.000 1.153 112 D CA -0.039 54.024 54.000 0.105 0.000 0.954 112 D CB 0.284 41.110 40.800 0.044 0.000 1.034 112 D HN 0.417 nan 8.370 nan 0.000 0.518 113 I N 2.328 123.053 120.570 0.259 0.000 2.243 113 I HA 0.235 4.404 4.170 -0.002 0.000 0.289 113 I C 1.427 177.674 176.117 0.217 0.000 1.140 113 I CA -0.543 60.908 61.300 0.253 0.000 1.289 113 I CB 0.550 38.723 38.000 0.288 0.000 1.498 113 I HN 0.497 nan 8.210 nan 0.000 0.561 114 G N 3.428 112.323 108.800 0.158 0.000 2.143 114 G HA2 -0.379 3.579 3.960 -0.002 0.000 0.248 114 G HA3 -0.379 3.579 3.960 -0.002 0.000 0.248 114 G C 0.456 175.430 174.900 0.123 0.000 0.991 114 G CA 0.635 45.803 45.100 0.113 0.000 0.689 114 G HN 0.634 nan 8.290 nan 0.000 0.522 115 Y N 0.860 121.178 120.300 0.029 0.000 2.201 115 Y HA 0.061 4.610 4.550 -0.002 0.000 0.292 115 Y C 2.837 178.726 175.900 -0.018 0.000 1.119 115 Y CA 2.616 60.714 58.100 -0.004 0.000 1.127 115 Y CB -0.129 38.269 38.460 -0.103 0.000 1.019 115 Y HN 0.189 nan 8.280 nan 0.000 0.514 116 T N 0.449 115.000 114.554 -0.006 0.000 2.770 116 T HA -0.057 4.291 4.350 -0.002 0.000 0.263 116 T C 0.565 175.197 174.700 -0.115 0.000 1.039 116 T CA 1.172 63.209 62.100 -0.105 0.000 1.142 116 T CB -0.203 68.679 68.868 0.023 0.000 0.868 116 T HN 0.037 nan 8.240 nan 0.000 0.435 117 R N 0.560 121.028 120.500 -0.053 0.000 2.575 117 R HA 0.373 4.712 4.340 -0.002 0.000 0.293 117 R C 1.085 177.369 176.300 -0.027 0.000 0.983 117 R CA -0.495 55.574 56.100 -0.051 0.000 0.887 117 R CB 0.791 31.063 30.300 -0.046 0.000 1.184 117 R HN -0.021 nan 8.270 nan 0.000 0.445 118 M N 2.638 122.219 119.600 -0.031 0.000 2.202 118 M HA -0.130 4.348 4.480 -0.002 0.000 0.262 118 M C 0.151 176.449 176.300 -0.003 0.000 1.063 118 M CA 2.296 57.590 55.300 -0.011 0.000 1.097 118 M CB -0.192 32.397 32.600 -0.018 0.000 1.382 118 M HN 0.755 nan 8.290 nan 0.000 0.413 119 D N -0.716 119.672 120.400 -0.020 0.000 2.340 119 D HA 0.062 4.701 4.640 -0.002 0.000 0.217 119 D C -0.450 175.826 176.300 -0.041 0.000 1.081 119 D CA 0.069 54.051 54.000 -0.031 0.000 0.842 119 D CB -0.382 40.389 40.800 -0.049 0.000 0.934 119 D HN 0.133 nan 8.370 nan 0.000 0.511 120 T N 1.205 115.749 114.554 -0.017 0.000 2.809 120 T HA 0.406 4.754 4.350 -0.002 0.000 0.284 120 T C -0.876 173.845 174.700 0.035 0.000 0.992 120 T CA -0.755 61.332 62.100 -0.023 0.000 0.957 120 T CB 1.631 70.475 68.868 -0.039 0.000 0.942 120 T HN 0.073 nan 8.240 nan 0.000 0.439 121 L N 4.019 125.279 121.223 0.063 0.000 2.280 121 L HA 0.669 5.007 4.340 -0.002 0.000 0.287 121 L C -0.357 176.535 176.870 0.036 0.000 1.023 121 L CA -0.225 54.699 54.840 0.140 0.000 0.819 121 L CB 0.563 42.807 42.059 0.308 0.000 1.212 121 L HN 0.510 nan 8.230 nan 0.000 0.420 122 K N 4.595 125.014 120.400 0.032 0.000 2.471 122 K HA 0.678 4.997 4.320 -0.002 0.000 0.252 122 K C -1.922 174.650 176.600 -0.046 0.000 0.938 122 K CA -0.669 55.582 56.287 -0.061 0.000 0.796 122 K CB 1.854 34.302 32.500 -0.087 0.000 1.161 122 K HN 0.501 nan 8.250 nan 0.000 0.425 123 V N 3.271 123.149 119.914 -0.060 0.000 2.448 123 V HA 0.475 4.593 4.120 -0.002 0.000 0.295 123 V C -0.595 175.333 176.094 -0.278 0.000 1.025 123 V CA -0.610 61.510 62.300 -0.301 0.000 0.859 123 V CB 1.382 32.880 31.823 -0.542 0.000 0.988 123 V HN 0.930 nan 8.190 nan 0.000 0.431 124 S N 3.610 119.124 115.700 -0.310 0.000 2.564 124 S HA 0.903 5.371 4.470 -0.002 0.000 0.274 124 S C -0.593 173.904 174.600 -0.173 0.000 1.124 124 S CA -0.662 57.421 58.200 -0.195 0.000 0.869 124 S CB 1.955 65.056 63.200 -0.165 0.000 1.105 124 S HN 1.292 nan 8.310 nan 0.000 0.472 125 C N -0.085 119.154 119.300 -0.101 0.000 3.323 125 C HA 0.663 5.122 4.460 -0.002 0.000 0.324 125 C C 1.276 176.242 174.990 -0.038 0.000 1.428 125 C CA -0.529 58.415 59.018 -0.123 0.000 1.368 125 C CB 0.731 28.195 27.740 -0.460 0.000 1.731 125 C HN 1.117 nan 8.230 nan 0.000 0.455 126 E N 1.242 121.461 120.200 0.031 0.000 2.150 126 E HA -0.082 4.267 4.350 -0.002 0.000 0.193 126 E C 0.146 176.780 176.600 0.057 0.000 0.985 126 E CA 1.080 57.510 56.400 0.049 0.000 0.814 126 E CB 0.044 29.783 29.700 0.065 0.000 0.752 126 E HN 0.811 nan 8.360 nan 0.000 0.466 127 N N -0.802 117.941 118.700 0.072 0.000 2.260 127 N HA 0.332 5.070 4.740 -0.002 0.000 0.293 127 N C -1.158 174.344 175.510 -0.014 0.000 1.058 127 N CA -0.381 52.710 53.050 0.068 0.000 0.824 127 N CB 1.842 40.393 38.487 0.108 0.000 1.551 127 N HN -0.036 nan 8.380 nan 0.000 0.475 128 A N 1.424 124.249 122.820 0.008 0.000 3.052 128 A HA 0.096 4.415 4.320 -0.002 0.000 0.266 128 A C -0.557 177.008 177.584 -0.031 0.000 1.855 128 A CA -0.061 51.917 52.037 -0.099 0.000 1.473 128 A CB -0.692 18.362 19.000 0.090 0.000 1.038 128 A HN 0.606 nan 8.150 nan 0.000 0.619 129 D N 1.900 122.294 120.400 -0.009 0.000 2.412 129 D HA 0.477 5.116 4.640 -0.002 0.000 0.276 129 D C -0.547 175.844 176.300 0.152 0.000 1.196 129 D CA 0.109 54.168 54.000 0.099 0.000 0.905 129 D CB 0.958 41.848 40.800 0.150 0.000 1.081 129 D HN 0.608 nan 8.370 nan 0.000 0.502 130 L N -1.813 119.451 121.223 0.069 0.000 2.710 130 L HA 0.619 4.958 4.340 -0.002 0.000 0.260 130 L C -1.820 175.097 176.870 0.077 0.000 0.993 130 L CA -1.003 53.895 54.840 0.098 0.000 0.877 130 L CB 2.625 44.668 42.059 -0.026 0.000 1.461 130 L HN -0.299 nan 8.230 nan 0.000 0.413 131 D N 2.148 122.597 120.400 0.082 0.000 2.192 131 D HA 0.663 5.302 4.640 -0.002 0.000 0.246 131 D C -0.681 175.598 176.300 -0.035 0.000 1.042 131 D CA 0.173 54.166 54.000 -0.012 0.000 0.847 131 D CB 2.743 43.524 40.800 -0.032 0.000 1.186 131 D HN 0.508 nan 8.370 nan 0.000 0.461 132 I N 2.644 123.188 120.570 -0.044 0.000 2.382 132 I HA 0.203 4.372 4.170 -0.002 0.000 0.286 132 I C -0.736 175.389 176.117 0.013 0.000 1.002 132 I CA -0.850 60.427 61.300 -0.039 0.000 1.135 132 I CB 0.890 38.907 38.000 0.028 0.000 1.288 132 I HN 0.154 nan 8.210 nan 0.000 0.448 133 Y N 5.380 125.755 120.300 0.125 0.000 2.327 133 Y HA 0.381 4.930 4.550 -0.002 0.000 0.336 133 Y C 0.219 176.229 175.900 0.184 0.000 1.035 133 Y CA -0.768 57.447 58.100 0.192 0.000 1.165 133 Y CB 1.282 39.913 38.460 0.285 0.000 1.181 133 Y HN 0.206 nan 8.280 nan 0.000 0.494 134 V N 6.066 126.157 119.914 0.294 0.000 2.370 134 V HA 0.333 4.452 4.120 -0.002 0.000 0.279 134 V C -0.093 176.145 176.094 0.240 0.000 1.029 134 V CA -0.764 61.682 62.300 0.243 0.000 0.870 134 V CB 0.919 32.841 31.823 0.165 0.000 0.984 134 V HN 0.573 nan 8.190 nan 0.000 0.451 135 I N 4.702 125.424 120.570 0.254 0.000 2.382 135 I HA 0.407 4.576 4.170 -0.002 0.000 0.285 135 I C 0.161 176.396 176.117 0.198 0.000 1.007 135 I CA -0.479 60.949 61.300 0.213 0.000 1.142 135 I CB 1.328 39.465 38.000 0.228 0.000 1.289 135 I HN 0.521 nan 8.210 nan 0.000 0.453 136 E N 4.407 124.704 120.200 0.162 0.000 2.349 136 E HA 0.772 5.121 4.350 -0.002 0.000 0.262 136 E C 0.227 176.887 176.600 0.100 0.000 1.088 136 E CA -0.370 56.121 56.400 0.153 0.000 0.899 136 E CB 1.785 31.563 29.700 0.130 0.000 1.044 136 E HN 0.814 nan 8.360 nan 0.000 0.420 137 G N 0.294 109.147 108.800 0.087 0.000 2.338 137 G HA2 0.113 4.071 3.960 -0.002 0.000 0.295 137 G HA3 0.113 4.071 3.960 -0.002 0.000 0.295 137 G C -0.228 174.695 174.900 0.039 0.000 1.461 137 G CA -0.631 44.494 45.100 0.042 0.000 0.817 137 G HN 0.357 nan 8.290 nan 0.000 0.556 138 E N -0.562 119.646 120.200 0.013 0.000 2.299 138 E HA 0.077 4.425 4.350 -0.002 0.000 0.193 138 E C 0.613 177.218 176.600 0.009 0.000 0.998 138 E CA 1.168 57.580 56.400 0.019 0.000 0.851 138 E CB 0.103 29.808 29.700 0.010 0.000 0.795 138 E HN 0.551 nan 8.360 nan 0.000 0.492 139 N N -2.352 116.334 118.700 -0.023 0.000 2.823 139 N HA 0.301 5.040 4.740 -0.002 0.000 0.251 139 N C 0.062 175.493 175.510 -0.131 0.000 1.392 139 N CA -0.078 52.942 53.050 -0.050 0.000 0.864 139 N CB 0.673 39.133 38.487 -0.044 0.000 1.481 139 N HN -0.136 nan 8.380 nan 0.000 0.508 140 A N -0.066 122.640 122.820 -0.191 0.000 1.927 140 A HA -0.261 4.057 4.320 -0.002 0.000 0.220 140 A C 1.679 178.931 177.584 -0.554 0.000 1.185 140 A CA 1.874 53.715 52.037 -0.327 0.000 0.639 140 A CB -1.292 17.501 19.000 -0.346 0.000 0.820 140 A HN 0.711 nan 8.150 nan 0.000 0.451 141 Y N 1.268 120.952 120.300 -1.027 0.000 2.089 141 Y HA -0.208 4.341 4.550 -0.002 0.000 0.282 141 Y C 2.010 177.692 175.900 -0.363 0.000 1.139 141 Y CA 1.773 59.312 58.100 -0.936 0.000 1.123 141 Y CB -0.775 37.251 38.460 -0.723 0.000 0.980 141 Y HN 0.398 nan 8.280 nan 0.000 0.493 142 D N 0.195 120.413 120.400 -0.304 0.000 2.133 142 D HA -0.232 4.407 4.640 -0.002 0.000 0.195 142 D C 2.433 178.643 176.300 -0.150 0.000 0.997 142 D CA 1.927 55.768 54.000 -0.265 0.000 0.840 142 D CB -0.491 40.216 40.800 -0.154 0.000 0.947 142 D HN 0.447 nan 8.370 nan 0.000 0.452 143 I N 0.238 120.759 120.570 -0.083 0.000 2.226 143 I HA -0.223 3.946 4.170 -0.002 0.000 0.245 143 I C 2.393 178.594 176.117 0.139 0.000 1.100 143 I CA 0.530 61.853 61.300 0.037 0.000 1.374 143 I CB -0.063 37.967 38.000 0.050 0.000 1.057 143 I HN -0.094 nan 8.210 nan 0.000 0.413 144 V N 0.936 120.918 119.914 0.113 0.000 2.295 144 V HA -0.283 3.836 4.120 -0.002 0.000 0.246 144 V C 2.387 178.562 176.094 0.134 0.000 1.049 144 V CA 1.851 64.317 62.300 0.276 0.000 1.024 144 V CB -0.595 31.415 31.823 0.312 0.000 0.648 144 V HN 0.388 nan 8.190 nan 0.000 0.447 145 K N -0.473 119.901 120.400 -0.043 0.000 2.097 145 K HA -0.186 4.133 4.320 -0.002 0.000 0.206 145 K C 2.251 178.790 176.600 -0.102 0.000 1.049 145 K CA 1.321 57.537 56.287 -0.119 0.000 0.933 145 K CB -0.195 32.147 32.500 -0.264 0.000 0.717 145 K HN 0.539 nan 8.250 nan 0.000 0.442 146 Q N -0.124 119.638 119.800 -0.063 0.000 2.084 146 Q HA -0.169 4.170 4.340 -0.002 0.000 0.202 146 Q C 2.050 178.011 176.000 -0.065 0.000 0.978 146 Q CA 1.285 57.056 55.803 -0.053 0.000 0.844 146 Q CB -0.209 28.525 28.738 -0.007 0.000 0.898 146 Q HN 0.273 nan 8.270 nan 0.000 0.426 147 F N 1.940 121.761 119.950 -0.214 0.000 2.102 147 F HA -0.165 4.360 4.527 -0.002 0.000 0.298 147 F C 2.215 177.766 175.800 -0.415 0.000 1.105 147 F CA 1.329 59.078 58.000 -0.418 0.000 1.239 147 F CB -0.037 38.494 39.000 -0.782 0.000 0.991 147 F HN -0.104 nan 8.300 nan 0.000 0.474 148 R N 0.458 120.732 120.500 -0.376 0.000 2.127 148 R HA -0.180 4.159 4.340 -0.002 0.000 0.238 148 R C 2.400 178.475 176.300 -0.375 0.000 1.134 148 R CA 1.398 57.242 56.100 -0.427 0.000 0.975 148 R CB -0.933 29.241 30.300 -0.210 0.000 0.865 148 R HN 0.384 nan 8.270 nan 0.000 0.447 149 R N 0.970 121.302 120.500 -0.281 0.000 2.080 149 R HA -0.129 4.210 4.340 -0.002 0.000 0.236 149 R C 2.136 178.278 176.300 -0.263 0.000 1.137 149 R CA 2.261 58.226 56.100 -0.225 0.000 0.943 149 R CB -0.236 29.967 30.300 -0.162 0.000 0.846 149 R HN 0.198 nan 8.270 nan 0.000 0.431 150 V N -0.098 119.617 119.914 -0.331 0.000 3.041 150 V HA -0.014 4.105 4.120 -0.002 0.000 0.260 150 V C 2.029 177.880 176.094 -0.406 0.000 1.105 150 V CA 1.311 63.421 62.300 -0.317 0.000 1.125 150 V CB -0.710 30.947 31.823 -0.275 0.000 0.730 150 V HN 0.511 nan 8.190 nan 0.000 0.479 151 I N -0.797 119.414 120.570 -0.600 0.000 3.428 151 I HA 0.614 4.783 4.170 -0.002 0.000 0.286 151 I C 1.018 177.027 176.117 -0.180 0.000 1.287 151 I CA 0.634 61.623 61.300 -0.519 0.000 1.396 151 I CB -0.704 36.717 38.000 -0.964 0.000 1.062 151 I HN 0.476 nan 8.210 nan 0.000 0.471 152 G N 2.159 110.841 108.800 -0.196 0.000 2.705 152 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.686 152 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.686 152 G C -0.299 174.524 174.900 -0.128 0.000 1.285 152 G CA -0.300 44.709 45.100 -0.153 0.000 0.800 152 G HN 0.706 nan 8.290 nan 0.000 0.611 153 R N 0.680 121.085 120.500 -0.160 0.000 2.566 153 R HA 0.283 4.621 4.340 -0.002 0.000 0.273 153 R C 1.014 177.206 176.300 -0.181 0.000 0.981 153 R CA 0.681 56.685 56.100 -0.160 0.000 1.091 153 R CB 0.013 30.220 30.300 -0.154 0.000 0.924 153 R HN 0.641 nan 8.270 nan 0.000 0.411 154 S N 3.354 118.983 115.700 -0.118 0.000 2.572 154 S HA -0.065 4.403 4.470 -0.002 0.000 0.279 154 S C -0.515 174.057 174.600 -0.046 0.000 1.341 154 S CA -0.412 57.752 58.200 -0.059 0.000 1.043 154 S CB 0.305 63.482 63.200 -0.039 0.000 0.887 154 S HN 0.517 nan 8.310 nan 0.000 0.516 155 Y N 2.576 122.819 120.300 -0.095 0.000 2.805 155 Y HA 0.201 4.749 4.550 -0.002 0.000 0.337 155 Y C -0.390 175.569 175.900 0.099 0.000 1.252 155 Y CA 0.276 58.375 58.100 -0.001 0.000 1.515 155 Y CB 0.075 38.581 38.460 0.075 0.000 1.305 155 Y HN 0.461 nan 8.280 nan 0.000 0.600 156 I N 9.071 129.226 120.570 -0.691 0.000 2.418 156 I HA 0.333 4.501 4.170 -0.002 0.000 0.287 156 I C -2.246 173.277 176.117 -0.989 0.000 1.008 156 I CA -2.233 58.705 61.300 -0.603 0.000 1.104 156 I CB 1.885 39.693 38.000 -0.320 0.000 1.264 156 I HN 0.554 nan 8.210 nan 0.000 0.438 157 P HA 0.348 nan 4.420 nan 0.000 0.278 157 P C -2.739 174.340 177.300 -0.368 0.000 1.258 157 P CA -2.048 60.640 63.100 -0.686 0.000 0.811 157 P CB 0.281 31.472 31.700 -0.848 0.000 1.063 158 P HA 0.039 nan 4.420 nan 0.000 0.269 158 P C 0.867 177.947 177.300 -0.366 0.000 1.215 158 P CA -0.041 62.837 63.100 -0.370 0.000 0.780 158 P CB 0.898 32.249 31.700 -0.581 0.000 0.898 159 K N 1.674 121.946 120.400 -0.213 0.000 2.211 159 K HA -0.155 4.164 4.320 -0.002 0.000 0.204 159 K C 1.792 178.304 176.600 -0.147 0.000 1.047 159 K CA 1.381 57.499 56.287 -0.281 0.000 0.935 159 K CB -0.517 31.609 32.500 -0.623 0.000 0.728 159 K HN 0.491 nan 8.250 nan 0.000 0.452 160 F N -0.527 119.378 119.950 -0.076 0.000 2.451 160 F HA 0.091 4.617 4.527 -0.002 0.000 0.299 160 F C 1.619 177.420 175.800 0.002 0.000 1.101 160 F CA 0.543 58.514 58.000 -0.049 0.000 1.436 160 F CB -0.731 38.219 39.000 -0.085 0.000 1.074 160 F HN -0.100 nan 8.300 nan 0.000 0.553 161 A N -0.436 122.107 122.820 -0.463 0.000 2.206 161 A HA 0.096 4.414 4.320 -0.002 0.000 0.211 161 A C 1.491 179.042 177.584 -0.054 0.000 1.158 161 A CA 0.378 52.250 52.037 -0.276 0.000 0.761 161 A CB -1.439 17.237 19.000 -0.539 0.000 0.801 161 A HN 0.453 nan 8.150 nan 0.000 0.473 162 F N -0.027 119.880 119.950 -0.072 0.000 2.797 162 F HA 0.228 4.753 4.527 -0.002 0.000 0.302 162 F C 1.800 177.523 175.800 -0.128 0.000 1.130 162 F CA -0.013 57.960 58.000 -0.046 0.000 1.387 162 F CB 0.056 39.026 39.000 -0.050 0.000 1.107 162 F HN 0.265 nan 8.300 nan 0.000 0.577 163 G N -0.333 108.495 108.800 0.048 0.000 2.516 163 G HA2 0.162 4.120 3.960 -0.002 0.000 0.276 163 G HA3 0.162 4.120 3.960 -0.002 0.000 0.276 163 G C -1.142 173.824 174.900 0.109 0.000 1.390 163 G CA -0.343 44.734 45.100 -0.038 0.000 1.050 163 G HN 0.054 nan 8.290 nan 0.000 0.519 164 F N -0.281 119.786 119.950 0.195 0.000 2.425 164 F HA 0.677 5.202 4.527 -0.002 0.000 0.331 164 F C 0.340 176.226 175.800 0.144 0.000 1.085 164 F CA -0.597 57.515 58.000 0.186 0.000 1.028 164 F CB 1.837 41.020 39.000 0.305 0.000 1.177 164 F HN 0.570 nan 8.300 nan 0.000 0.487 165 G N 3.697 111.881 108.800 -1.026 0.000 2.566 165 G HA2 0.490 4.449 3.960 -0.002 0.000 0.311 165 G HA3 0.490 4.449 3.960 -0.002 0.000 0.311 165 G C -2.166 172.221 174.900 -0.856 0.000 1.322 165 G CA -0.603 44.138 45.100 -0.599 0.000 0.969 165 G HN 0.654 nan 8.290 nan 0.000 0.490 166 Q N 0.304 119.896 119.800 -0.346 0.000 2.309 166 Q HA 0.746 5.084 4.340 -0.002 0.000 0.264 166 Q C -0.656 175.454 176.000 0.183 0.000 1.008 166 Q CA -0.597 55.142 55.803 -0.106 0.000 0.853 166 Q CB 2.038 30.729 28.738 -0.078 0.000 1.314 166 Q HN 0.622 nan 8.270 nan 0.000 0.448 167 S N 3.209 119.054 115.700 0.241 0.000 2.537 167 S HA 0.815 5.284 4.470 -0.002 0.000 0.270 167 S C -1.929 172.896 174.600 0.375 0.000 1.142 167 S CA -0.742 57.663 58.200 0.342 0.000 0.870 167 S CB 0.980 64.076 63.200 -0.174 0.000 1.112 167 S HN 0.686 nan 8.310 nan 0.000 0.466 168 R N 2.761 123.326 120.500 0.107 0.000 2.522 168 R HA 0.244 4.583 4.340 -0.002 0.000 0.273 168 R C -2.033 174.177 176.300 -0.149 0.000 1.133 168 R CA -0.623 55.322 56.100 -0.258 0.000 0.969 168 R CB 0.645 30.506 30.300 -0.731 0.000 1.235 168 R HN 0.692 nan 8.270 nan 0.000 0.433 169 Y N 4.135 124.420 120.300 -0.025 0.000 2.828 169 Y HA 0.244 4.792 4.550 -0.002 0.000 0.364 169 Y C 0.693 176.501 175.900 -0.154 0.000 1.277 169 Y CA 1.676 59.778 58.100 0.003 0.000 1.713 169 Y CB 0.116 38.603 38.460 0.046 0.000 1.278 169 Y HN 0.867 nan 8.280 nan 0.000 0.502 170 G N 4.220 113.129 108.800 0.181 0.000 3.617 170 G HA2 -0.171 3.787 3.960 -0.002 0.000 0.217 170 G HA3 -0.171 3.787 3.960 -0.002 0.000 0.217 170 G C -0.678 174.244 174.900 0.037 0.000 0.967 170 G CA -0.608 44.503 45.100 0.018 0.000 0.878 170 G HN 0.290 nan 8.290 nan 0.000 0.439 171 Y N 2.549 122.882 120.300 0.056 0.000 2.729 171 Y HA 0.429 4.977 4.550 -0.002 0.000 0.331 171 Y C 1.678 177.632 175.900 0.091 0.000 1.208 171 Y CA 1.179 59.184 58.100 -0.158 0.000 1.521 171 Y CB 0.666 38.731 38.460 -0.658 0.000 1.233 171 Y HN 0.079 nan 8.280 nan 0.000 0.539 172 T N -0.648 114.071 114.554 0.275 0.000 3.105 172 T HA 0.062 4.411 4.350 -0.002 0.000 0.257 172 T C 0.534 175.382 174.700 0.246 0.000 0.949 172 T CA 0.579 62.855 62.100 0.294 0.000 0.959 172 T CB 0.298 69.250 68.868 0.140 0.000 1.205 172 T HN 0.640 nan 8.240 nan 0.000 0.496 173 T N -0.135 114.512 114.554 0.155 0.000 2.949 173 T HA 0.550 4.898 4.350 -0.002 0.000 0.287 173 T C 0.821 175.570 174.700 0.081 0.000 1.034 173 T CA -0.797 61.267 62.100 -0.060 0.000 1.018 173 T CB 2.327 71.149 68.868 -0.077 0.000 1.135 173 T HN -0.107 nan 8.240 nan 0.000 0.532 174 K N 0.277 120.524 120.400 -0.256 0.000 2.044 174 K HA -0.171 4.148 4.320 -0.002 0.000 0.210 174 K C 2.254 178.960 176.600 0.177 0.000 1.049 174 K CA 1.874 58.073 56.287 -0.146 0.000 0.927 174 K CB -0.184 32.118 32.500 -0.330 0.000 0.713 174 K HN 0.740 nan 8.250 nan 0.000 0.443 175 E N 0.651 120.892 120.200 0.068 0.000 2.070 175 E HA -0.239 4.110 4.350 -0.002 0.000 0.197 175 E C 1.599 178.257 176.600 0.096 0.000 1.004 175 E CA 1.729 58.176 56.400 0.078 0.000 0.805 175 E CB 0.011 29.726 29.700 0.025 0.000 0.744 175 E HN 0.269 nan 8.360 nan 0.000 0.451 176 D N -0.564 119.885 120.400 0.082 0.000 2.149 176 D HA -0.158 4.480 4.640 -0.002 0.000 0.198 176 D C 1.649 177.866 176.300 -0.138 0.000 0.990 176 D CA 1.007 55.001 54.000 -0.010 0.000 0.839 176 D CB -0.284 40.501 40.800 -0.024 0.000 0.948 176 D HN 0.198 nan 8.370 nan 0.000 0.460 177 F N 0.647 120.656 119.950 0.098 0.000 2.270 177 F HA 0.100 4.626 4.527 -0.002 0.000 0.295 177 F C 2.493 178.345 175.800 0.087 0.000 1.087 177 F CA 0.494 58.544 58.000 0.083 0.000 1.365 177 F CB -0.077 39.129 39.000 0.343 0.000 1.056 177 F HN -0.211 nan 8.300 nan 0.000 0.506 178 R N 0.184 120.879 120.500 0.326 0.000 2.081 178 R HA -0.116 4.223 4.340 -0.002 0.000 0.235 178 R C 2.438 178.773 176.300 0.059 0.000 1.131 178 R CA 1.200 57.404 56.100 0.175 0.000 0.960 178 R CB -0.746 29.661 30.300 0.179 0.000 0.856 178 R HN 0.262 nan 8.270 nan 0.000 0.436 179 A N 0.601 123.441 122.820 0.033 0.000 1.908 179 A HA -0.132 4.187 4.320 -0.002 0.000 0.218 179 A C 2.335 179.872 177.584 -0.078 0.000 1.181 179 A CA 1.470 53.481 52.037 -0.043 0.000 0.627 179 A CB -0.582 18.406 19.000 -0.021 0.000 0.818 179 A HN 0.128 nan 8.150 nan 0.000 0.445 180 V N -0.176 119.735 119.914 -0.006 0.000 2.343 180 V HA -0.255 3.864 4.120 -0.002 0.000 0.247 180 V C 3.041 179.226 176.094 0.151 0.000 1.051 180 V CA 1.905 64.277 62.300 0.120 0.000 1.036 180 V CB -1.277 30.522 31.823 -0.041 0.000 0.654 180 V HN 0.646 nan 8.190 nan 0.000 0.451 181 A N 0.161 123.019 122.820 0.064 0.000 1.841 181 A HA -0.328 3.991 4.320 -0.002 0.000 0.216 181 A C 2.241 179.836 177.584 0.019 0.000 1.199 181 A CA 2.592 54.654 52.037 0.041 0.000 0.621 181 A CB -0.665 18.336 19.000 0.001 0.000 0.835 181 A HN 0.497 nan 8.150 nan 0.000 0.445 182 K N -0.712 119.663 120.400 -0.042 0.000 2.015 182 K HA -0.143 4.176 4.320 -0.002 0.000 0.216 182 K C 1.961 178.463 176.600 -0.163 0.000 1.052 182 K CA 2.060 58.288 56.287 -0.099 0.000 0.937 182 K CB -1.018 31.413 32.500 -0.115 0.000 0.719 182 K HN 0.379 nan 8.250 nan 0.000 0.446 183 G N -1.227 107.380 108.800 -0.321 0.000 2.562 183 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.223 183 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.223 183 G C 1.187 175.924 174.900 -0.272 0.000 1.102 183 G CA 1.548 46.252 45.100 -0.660 0.000 0.742 183 G HN 0.408 nan 8.290 nan 0.000 0.587 184 Y N -0.607 119.657 120.300 -0.060 0.000 2.353 184 Y HA 0.262 4.811 4.550 -0.002 0.000 0.294 184 Y C 2.996 178.870 175.900 -0.043 0.000 1.135 184 Y CA 0.433 58.561 58.100 0.047 0.000 1.176 184 Y CB 0.178 38.712 38.460 0.123 0.000 1.124 184 Y HN -0.065 nan 8.280 nan 0.000 0.537 185 R N 0.529 121.066 120.500 0.061 0.000 2.073 185 R HA -0.085 4.254 4.340 -0.002 0.000 0.229 185 R C 1.755 177.900 176.300 -0.259 0.000 1.120 185 R CA 1.225 57.289 56.100 -0.060 0.000 0.967 185 R CB -0.355 29.915 30.300 -0.051 0.000 0.862 185 R HN 0.488 nan 8.270 nan 0.000 0.436 186 E N 0.639 120.697 120.200 -0.236 0.000 2.204 186 E HA -0.098 4.251 4.350 -0.002 0.000 0.195 186 E C 0.813 177.178 176.600 -0.393 0.000 0.990 186 E CA 0.645 56.857 56.400 -0.315 0.000 0.821 186 E CB -0.004 29.584 29.700 -0.186 0.000 0.750 186 E HN 0.274 nan 8.360 nan 0.000 0.477 187 N N 0.510 119.056 118.700 -0.255 0.000 2.276 187 N HA -0.020 4.719 4.740 -0.002 0.000 0.212 187 N C -0.542 174.944 175.510 -0.040 0.000 1.127 187 N CA 0.181 53.156 53.050 -0.125 0.000 0.834 187 N CB 0.191 38.637 38.487 -0.069 0.000 1.014 187 N HN 0.214 nan 8.380 nan 0.000 0.491 188 H N -0.429 118.642 119.070 0.002 0.000 2.731 188 H HA -0.176 4.379 4.556 -0.002 0.000 0.305 188 H C -0.021 175.307 175.328 0.000 0.000 1.132 188 H CA 0.630 56.677 56.048 -0.002 0.000 1.148 188 H CB -1.950 27.806 29.762 -0.010 0.000 1.379 188 H HN 0.351 nan 8.280 nan 0.000 0.398 189 I N 1.860 122.480 120.570 0.084 0.000 2.352 189 I HA 0.166 4.335 4.170 -0.002 0.000 0.290 189 I C -1.806 174.380 176.117 0.116 0.000 1.036 189 I CA -1.679 59.682 61.300 0.101 0.000 1.336 189 I CB 1.077 39.142 38.000 0.109 0.000 1.407 189 I HN -0.200 nan 8.210 nan 0.000 0.497 190 P HA 0.369 nan 4.420 nan 0.000 0.272 190 P C -0.607 176.698 177.300 0.009 0.000 1.223 190 P CA -0.112 62.811 63.100 -0.295 0.000 0.784 190 P CB 0.981 32.088 31.700 -0.989 0.000 0.923 191 I N 0.259 120.855 120.570 0.043 0.000 2.714 191 I HA 0.148 4.316 4.170 -0.002 0.000 0.290 191 I C -0.994 175.227 176.117 0.173 0.000 1.663 191 I CA -0.208 61.246 61.300 0.257 0.000 1.011 191 I CB 1.969 40.017 38.000 0.081 0.000 1.462 191 I HN 0.239 nan 8.210 nan 0.000 0.476 192 D N 5.677 126.193 120.400 0.193 0.000 2.473 192 D HA 0.324 4.963 4.640 -0.002 0.000 0.242 192 D C -0.392 175.886 176.300 -0.037 0.000 1.106 192 D CA 0.481 54.541 54.000 0.100 0.000 0.854 192 D CB 0.923 41.854 40.800 0.219 0.000 1.192 192 D HN 0.376 nan 8.370 nan 0.000 0.503 193 M N 1.178 120.740 119.600 -0.063 0.000 2.457 193 M HA 0.447 4.926 4.480 -0.002 0.000 0.300 193 M C -1.111 175.075 176.300 -0.189 0.000 1.141 193 M CA -0.447 54.745 55.300 -0.180 0.000 0.901 193 M CB 3.497 35.978 32.600 -0.198 0.000 1.687 193 M HN -0.274 nan 8.290 nan 0.000 0.449 194 I N 2.244 122.693 120.570 -0.202 0.000 2.418 194 I HA 0.381 4.550 4.170 -0.002 0.000 0.287 194 I C -1.301 174.798 176.117 -0.030 0.000 1.008 194 I CA -0.827 60.451 61.300 -0.036 0.000 1.104 194 I CB 1.326 39.368 38.000 0.070 0.000 1.264 194 I HN 0.542 nan 8.210 nan 0.000 0.438 195 Y N 5.776 126.123 120.300 0.078 0.000 2.309 195 Y HA 0.400 4.948 4.550 -0.002 0.000 0.327 195 Y C 0.409 176.569 175.900 0.432 0.000 1.172 195 Y CA -0.328 57.835 58.100 0.105 0.000 1.280 195 Y CB 0.962 39.282 38.460 -0.234 0.000 1.234 195 Y HN 0.364 nan 8.280 nan 0.000 0.512 196 M N 3.463 123.394 119.600 0.553 0.000 2.101 196 M HA 0.227 4.705 4.480 -0.002 0.000 0.340 196 M C -0.705 175.990 176.300 0.657 0.000 1.057 196 M CA -0.575 55.069 55.300 0.574 0.000 0.984 196 M CB 0.949 33.566 32.600 0.027 0.000 1.560 196 M HN 0.614 nan 8.290 nan 0.000 0.435 197 D N 2.340 123.120 120.400 0.633 0.000 2.478 197 D HA 0.262 4.900 4.640 -0.002 0.000 0.269 197 D C 1.348 177.799 176.300 0.252 0.000 1.232 197 D CA -0.341 53.874 54.000 0.360 0.000 1.059 197 D CB 1.079 42.026 40.800 0.247 0.000 1.104 197 D HN 0.734 nan 8.370 nan 0.000 0.566 198 I N -1.668 118.848 120.570 -0.089 0.000 2.530 198 I HA -0.182 3.987 4.170 -0.002 0.000 0.257 198 I C 0.952 177.019 176.117 -0.083 0.000 1.179 198 I CA 1.102 62.324 61.300 -0.131 0.000 1.440 198 I CB -0.198 37.672 38.000 -0.217 0.000 1.087 198 I HN 0.088 nan 8.210 nan 0.000 0.440 199 D N 1.478 121.915 120.400 0.062 0.000 2.263 199 D HA -0.208 4.431 4.640 -0.002 0.000 0.208 199 D C 1.977 178.303 176.300 0.044 0.000 0.971 199 D CA 1.572 55.597 54.000 0.041 0.000 0.867 199 D CB -0.247 40.660 40.800 0.178 0.000 0.929 199 D HN 0.768 nan 8.370 nan 0.000 0.492 200 Y N 0.262 120.632 120.300 0.116 0.000 2.497 200 Y HA 0.063 4.612 4.550 -0.002 0.000 0.292 200 Y C 1.009 176.899 175.900 -0.016 0.000 1.137 200 Y CA -0.061 58.123 58.100 0.141 0.000 1.285 200 Y CB -0.480 38.011 38.460 0.052 0.000 0.991 200 Y HN -0.191 nan 8.280 nan 0.000 0.556 201 M N 1.144 120.292 119.600 -0.752 0.000 2.227 201 M HA 0.128 4.606 4.480 -0.002 0.000 0.316 201 M C -0.072 175.996 176.300 -0.387 0.000 1.144 201 M CA -0.648 54.259 55.300 -0.654 0.000 1.121 201 M CB 0.560 32.751 32.600 -0.682 0.000 1.440 201 M HN 0.003 nan 8.290 nan 0.000 0.473 202 Q N 1.951 121.571 119.800 -0.301 0.000 2.324 202 Q HA 0.026 4.365 4.340 -0.002 0.000 0.257 202 Q C -0.978 174.815 176.000 -0.346 0.000 1.080 202 Q CA 0.552 56.197 55.803 -0.265 0.000 0.907 202 Q CB -0.240 28.383 28.738 -0.191 0.000 1.274 202 Q HN 0.532 nan 8.270 nan 0.000 0.434 203 D N 5.089 125.237 120.400 -0.420 0.000 2.686 203 D HA -0.274 4.364 4.640 -0.002 0.000 0.235 203 D C -0.677 175.446 176.300 -0.295 0.000 1.160 203 D CA 1.082 54.826 54.000 -0.426 0.000 0.645 203 D CB -1.272 39.410 40.800 -0.197 0.000 1.039 203 D HN 0.798 nan 8.370 nan 0.000 0.423 204 F N -2.619 117.219 119.950 -0.186 0.000 3.084 204 F HA -0.299 4.227 4.527 -0.002 0.000 0.286 204 F C 0.989 176.654 175.800 -0.225 0.000 0.855 204 F CA 0.843 58.729 58.000 -0.190 0.000 1.091 204 F CB -1.992 36.970 39.000 -0.064 0.000 1.177 204 F HN 0.092 nan 8.300 nan 0.000 0.542 205 K N 1.354 121.618 120.400 -0.225 0.000 2.285 205 K HA 0.191 4.509 4.320 -0.002 0.000 0.286 205 K C 0.210 176.684 176.600 -0.210 0.000 1.072 205 K CA -0.781 55.321 56.287 -0.308 0.000 0.913 205 K CB 0.506 32.571 32.500 -0.725 0.000 1.067 205 K HN -0.024 nan 8.250 nan 0.000 0.479 206 D N 2.179 122.517 120.400 -0.104 0.000 2.571 206 D HA -0.117 4.522 4.640 -0.002 0.000 0.231 206 D C 0.197 176.324 176.300 -0.289 0.000 1.133 206 D CA 0.776 54.550 54.000 -0.376 0.000 0.862 206 D CB 0.057 40.601 40.800 -0.428 0.000 1.179 206 D HN 0.411 nan 8.370 nan 0.000 0.474 207 F N -1.402 118.475 119.950 -0.122 0.000 3.080 207 F HA -0.256 4.270 4.527 -0.002 0.000 0.292 207 F C 0.915 176.406 175.800 -0.515 0.000 0.891 207 F CA 0.780 58.641 58.000 -0.231 0.000 1.086 207 F CB -2.609 36.166 39.000 -0.375 0.000 1.095 207 F HN 0.311 nan 8.300 nan 0.000 0.633 208 T N -2.515 111.963 114.554 -0.126 0.000 2.887 208 T HA 0.892 5.240 4.350 -0.002 0.000 0.292 208 T C -0.472 174.279 174.700 0.086 0.000 1.087 208 T CA -0.323 61.710 62.100 -0.113 0.000 1.009 208 T CB 2.633 71.404 68.868 -0.162 0.000 1.203 208 T HN 1.115 nan 8.240 nan 0.000 0.518 209 V N -0.049 119.941 119.914 0.126 0.000 2.709 209 V HA 0.623 4.742 4.120 -0.002 0.000 0.308 209 V C -0.260 175.852 176.094 0.029 0.000 1.062 209 V CA -1.169 61.143 62.300 0.019 0.000 0.901 209 V CB 1.746 33.444 31.823 -0.208 0.000 1.003 209 V HN 1.080 nan 8.190 nan 0.000 0.425 210 N N 3.167 121.898 118.700 0.052 0.000 2.374 210 N HA -0.011 4.728 4.740 -0.002 0.000 0.269 210 N C 1.043 176.597 175.510 0.075 0.000 1.310 210 N CA 1.007 54.078 53.050 0.035 0.000 0.877 210 N CB 1.023 39.528 38.487 0.030 0.000 1.096 210 N HN 0.940 nan 8.380 nan 0.000 0.484 211 E N 3.680 123.897 120.200 0.029 0.000 2.107 211 E HA -0.193 4.156 4.350 -0.002 0.000 0.191 211 E C 1.468 178.073 176.600 0.009 0.000 0.982 211 E CA 0.774 57.200 56.400 0.043 0.000 0.809 211 E CB 0.118 29.836 29.700 0.031 0.000 0.756 211 E HN 0.613 nan 8.360 nan 0.000 0.459 212 K N 0.910 121.291 120.400 -0.032 0.000 2.057 212 K HA -0.129 4.190 4.320 -0.002 0.000 0.206 212 K C 1.573 178.099 176.600 -0.124 0.000 1.050 212 K CA 1.437 57.686 56.287 -0.063 0.000 0.935 212 K CB 0.104 32.562 32.500 -0.069 0.000 0.715 212 K HN -0.000 nan 8.250 nan 0.000 0.439 213 N N -0.455 118.125 118.700 -0.201 0.000 2.368 213 N HA -0.008 4.731 4.740 -0.002 0.000 0.176 213 N C -0.356 174.716 175.510 -0.730 0.000 1.021 213 N CA 0.732 53.495 53.050 -0.478 0.000 0.888 213 N CB 0.335 38.463 38.487 -0.598 0.000 0.995 213 N HN 0.050 nan 8.380 nan 0.000 0.437 214 F N 0.820 120.739 119.950 -0.052 0.000 2.550 214 F HA 0.384 4.910 4.527 -0.002 0.000 0.348 214 F C -1.611 174.216 175.800 0.045 0.000 1.219 214 F CA -1.918 56.072 58.000 -0.016 0.000 1.203 214 F CB 1.732 40.747 39.000 0.025 0.000 1.436 214 F HN -0.114 nan 8.300 nan 0.000 0.541 215 P HA -0.124 nan 4.420 nan 0.000 0.219 215 P C 0.336 177.724 177.300 0.147 0.000 1.150 215 P CA 1.307 64.475 63.100 0.113 0.000 0.814 215 P CB 0.537 32.270 31.700 0.056 0.000 0.787 216 D N -1.210 119.295 120.400 0.175 0.000 2.502 216 D HA 0.078 4.717 4.640 -0.002 0.000 0.301 216 D C 0.591 177.027 176.300 0.227 0.000 1.202 216 D CA -1.024 53.075 54.000 0.165 0.000 0.878 216 D CB -0.469 40.396 40.800 0.108 0.000 1.062 216 D HN -0.249 nan 8.370 nan 0.000 0.499 217 F N 2.791 122.801 119.950 0.100 0.000 2.095 217 F HA -0.002 4.524 4.527 -0.002 0.000 0.298 217 F C -1.044 174.766 175.800 0.018 0.000 1.104 217 F CA 0.972 59.011 58.000 0.066 0.000 1.232 217 F CB -0.979 38.008 39.000 -0.021 0.000 0.987 217 F HN 0.256 nan 8.300 nan 0.000 0.475 218 P HA -0.236 nan 4.420 nan 0.000 0.216 218 P C 1.716 178.903 177.300 -0.189 0.000 1.153 218 P CA 2.053 65.034 63.100 -0.197 0.000 0.858 218 P CB -0.236 31.419 31.700 -0.075 0.000 0.789 219 E N -0.877 119.281 120.200 -0.070 0.000 2.058 219 E HA -0.210 4.139 4.350 -0.002 0.000 0.194 219 E C 1.889 178.451 176.600 -0.065 0.000 0.997 219 E CA 1.275 57.647 56.400 -0.046 0.000 0.801 219 E CB -0.858 28.858 29.700 0.028 0.000 0.746 219 E HN 0.161 nan 8.360 nan 0.000 0.450 220 F N 1.025 120.867 119.950 -0.180 0.000 2.186 220 F HA -0.160 4.365 4.527 -0.002 0.000 0.299 220 F C 2.307 177.897 175.800 -0.350 0.000 1.090 220 F CA 1.115 59.007 58.000 -0.180 0.000 1.307 220 F CB -0.245 38.736 39.000 -0.031 0.000 1.019 220 F HN -0.133 nan 8.300 nan 0.000 0.489 221 V N 0.504 120.095 119.914 -0.539 0.000 2.407 221 V HA -0.323 3.796 4.120 -0.002 0.000 0.248 221 V C 2.423 178.231 176.094 -0.476 0.000 1.055 221 V CA 2.282 64.194 62.300 -0.645 0.000 1.049 221 V CB -0.773 30.593 31.823 -0.761 0.000 0.662 221 V HN 0.316 nan 8.190 nan 0.000 0.455 222 K N 0.384 120.566 120.400 -0.364 0.000 2.062 222 K HA -0.204 4.114 4.320 -0.002 0.000 0.205 222 K C 2.231 178.661 176.600 -0.283 0.000 1.051 222 K CA 1.585 57.704 56.287 -0.280 0.000 0.941 222 K CB -0.168 32.213 32.500 -0.199 0.000 0.719 222 K HN 0.568 nan 8.250 nan 0.000 0.440 223 E N 0.065 120.079 120.200 -0.310 0.000 2.097 223 E HA -0.240 4.109 4.350 -0.002 0.000 0.196 223 E C 1.840 178.222 176.600 -0.363 0.000 1.000 223 E CA 1.414 57.631 56.400 -0.305 0.000 0.804 223 E CB 0.043 29.551 29.700 -0.320 0.000 0.740 223 E HN 0.287 nan 8.360 nan 0.000 0.454 224 M N 0.563 119.861 119.600 -0.503 0.000 2.123 224 M HA -0.076 4.403 4.480 -0.002 0.000 0.263 224 M C 2.384 178.489 176.300 -0.325 0.000 1.069 224 M CA 1.334 56.372 55.300 -0.438 0.000 1.133 224 M CB -0.819 31.459 32.600 -0.536 0.000 1.356 224 M HN 0.066 nan 8.290 nan 0.000 0.415 225 K N 0.516 120.715 120.400 -0.335 0.000 2.097 225 K HA -0.199 4.120 4.320 -0.002 0.000 0.206 225 K C 1.247 177.710 176.600 -0.228 0.000 1.049 225 K CA 1.556 57.666 56.287 -0.293 0.000 0.933 225 K CB -0.020 32.300 32.500 -0.300 0.000 0.717 225 K HN 0.143 nan 8.250 nan 0.000 0.442 226 D N 0.891 121.167 120.400 -0.206 0.000 2.311 226 D HA -0.144 4.495 4.640 -0.002 0.000 0.212 226 D C 0.836 177.054 176.300 -0.136 0.000 0.972 226 D CA 1.110 55.016 54.000 -0.156 0.000 0.887 226 D CB 0.113 40.828 40.800 -0.141 0.000 0.915 226 D HN 0.434 nan 8.370 nan 0.000 0.497 227 Q N 0.053 119.761 119.800 -0.154 0.000 2.188 227 Q HA 0.064 4.403 4.340 -0.002 0.000 0.212 227 Q C -0.371 175.558 176.000 -0.119 0.000 0.846 227 Q CA -0.178 55.551 55.803 -0.123 0.000 0.989 227 Q CB 0.888 29.551 28.738 -0.125 0.000 1.114 227 Q HN -0.017 nan 8.270 nan 0.000 0.488 228 E N 0.207 120.322 120.200 -0.141 0.000 2.440 228 E HA -0.218 4.130 4.350 -0.002 0.000 0.246 228 E C -0.898 175.606 176.600 -0.161 0.000 1.165 228 E CA 0.833 57.146 56.400 -0.145 0.000 0.726 228 E CB -1.629 28.021 29.700 -0.084 0.000 1.271 228 E HN 0.451 nan 8.360 nan 0.000 0.397 229 L N 0.746 121.847 121.223 -0.203 0.000 2.295 229 L HA 0.375 4.713 4.340 -0.002 0.000 0.281 229 L C 0.712 177.399 176.870 -0.304 0.000 1.018 229 L CA -0.352 54.358 54.840 -0.217 0.000 0.841 229 L CB 1.219 43.167 42.059 -0.185 0.000 1.218 229 L HN -0.203 nan 8.230 nan 0.000 0.424 230 R N 3.998 124.286 120.500 -0.353 0.000 2.207 230 R HA 0.483 4.821 4.340 -0.002 0.000 0.334 230 R C -0.744 175.319 176.300 -0.395 0.000 1.013 230 R CA -0.631 55.197 56.100 -0.454 0.000 0.858 230 R CB 1.177 31.047 30.300 -0.716 0.000 1.094 230 R HN 0.519 nan 8.270 nan 0.000 0.457 231 L N 4.951 125.942 121.223 -0.387 0.000 2.410 231 L HA 0.210 4.548 4.340 -0.002 0.000 0.273 231 L C 0.004 176.650 176.870 -0.374 0.000 1.144 231 L CA -0.060 54.569 54.840 -0.352 0.000 0.863 231 L CB 0.548 42.390 42.059 -0.363 0.000 1.140 231 L HN 0.438 nan 8.230 nan 0.000 0.463 232 I N 5.045 125.388 120.570 -0.378 0.000 2.502 232 I HA 0.333 4.502 4.170 -0.002 0.000 0.276 232 I C -2.351 173.763 176.117 -0.006 0.000 1.057 232 I CA -2.428 58.661 61.300 -0.351 0.000 1.163 232 I CB 0.842 38.428 38.000 -0.690 0.000 1.288 232 I HN 0.237 nan 8.210 nan 0.000 0.479 233 P HA 0.337 nan 4.420 nan 0.000 0.278 233 P C 0.108 177.527 177.300 0.199 0.000 1.238 233 P CA -0.398 62.663 63.100 -0.065 0.000 0.794 233 P CB 1.520 32.990 31.700 -0.383 0.000 0.955 234 I N 3.030 123.619 120.570 0.031 0.000 2.519 234 I HA 0.254 4.423 4.170 -0.002 0.000 0.287 234 I C -0.501 175.551 176.117 -0.108 0.000 1.047 234 I CA -0.295 60.689 61.300 -0.527 0.000 1.381 234 I CB 0.294 37.681 38.000 -1.021 0.000 1.417 234 I HN 0.100 nan 8.210 nan 0.000 0.540 235 I N 6.212 126.698 120.570 -0.139 0.000 2.498 235 I HA 0.362 4.531 4.170 -0.002 0.000 0.290 235 I C -0.755 175.348 176.117 -0.024 0.000 1.032 235 I CA -0.556 60.669 61.300 -0.125 0.000 1.073 235 I CB 1.561 39.455 38.000 -0.178 0.000 1.251 235 I HN 0.473 nan 8.210 nan 0.000 0.426 236 D N 3.411 123.808 120.400 -0.006 0.000 2.268 236 D HA 0.470 5.109 4.640 -0.002 0.000 0.249 236 D C 0.907 177.329 176.300 0.203 0.000 1.008 236 D CA -0.381 53.682 54.000 0.106 0.000 0.939 236 D CB 2.166 43.037 40.800 0.119 0.000 1.170 236 D HN 0.585 nan 8.370 nan 0.000 0.468 237 A N 1.405 124.358 122.820 0.222 0.000 1.933 237 A HA 0.085 4.404 4.320 -0.002 0.000 0.218 237 A C 1.293 179.105 177.584 0.381 0.000 1.175 237 A CA 1.408 53.615 52.037 0.284 0.000 0.628 237 A CB -0.715 18.431 19.000 0.243 0.000 0.814 237 A HN 0.498 nan 8.150 nan 0.000 0.444 238 G N -0.483 108.514 108.800 0.328 0.000 2.370 238 G HA2 0.460 4.418 3.960 -0.002 0.000 0.272 238 G HA3 0.460 4.418 3.960 -0.002 0.000 0.272 238 G C -0.587 174.410 174.900 0.161 0.000 1.208 238 G CA -0.218 45.011 45.100 0.216 0.000 0.856 238 G HN 0.196 nan 8.290 nan 0.000 0.500 239 V N 3.531 123.545 119.914 0.166 0.000 2.350 239 V HA 0.213 4.332 4.120 -0.002 0.000 0.276 239 V C 0.739 176.912 176.094 0.131 0.000 1.028 239 V CA -0.927 61.549 62.300 0.293 0.000 0.860 239 V CB 1.185 33.343 31.823 0.558 0.000 0.990 239 V HN 0.843 nan 8.190 nan 0.000 0.453 240 K N 4.059 124.572 120.400 0.188 0.000 2.484 240 K HA 0.136 4.454 4.320 -0.002 0.000 0.280 240 K C -0.417 176.132 176.600 -0.086 0.000 1.013 240 K CA -0.262 56.015 56.287 -0.015 0.000 1.029 240 K CB 0.686 33.138 32.500 -0.079 0.000 0.902 240 K HN 0.483 nan 8.250 nan 0.000 0.481 241 V N 5.391 125.066 119.914 -0.397 0.000 2.397 241 V HA 0.087 4.206 4.120 -0.002 0.000 0.262 241 V C 0.066 175.768 176.094 -0.654 0.000 1.047 241 V CA 0.408 62.253 62.300 -0.758 0.000 1.003 241 V CB 0.060 31.475 31.823 -0.680 0.000 1.037 241 V HN 0.865 nan 8.190 nan 0.000 0.480 242 E N 4.451 124.141 120.200 -0.850 0.000 2.347 242 E HA 0.271 4.620 4.350 -0.002 0.000 0.285 242 E C -0.763 175.751 176.600 -0.142 0.000 0.925 242 E CA -0.847 55.345 56.400 -0.347 0.000 0.779 242 E CB 1.497 31.120 29.700 -0.129 0.000 1.233 242 E HN 0.615 nan 8.360 nan 0.000 0.414 243 K N 2.498 122.895 120.400 -0.006 0.000 2.451 243 K HA 0.243 4.562 4.320 -0.002 0.000 0.280 243 K C 0.764 177.470 176.600 0.177 0.000 1.020 243 K CA 1.476 57.864 56.287 0.169 0.000 1.008 243 K CB 0.312 32.878 32.500 0.111 0.000 0.917 243 K HN 0.763 nan 8.250 nan 0.000 0.478 244 G N 3.082 112.016 108.800 0.223 0.000 2.299 244 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.237 244 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.237 244 G C -0.375 174.674 174.900 0.247 0.000 1.027 244 G CA 0.320 45.529 45.100 0.182 0.000 0.619 244 G HN 0.728 nan 8.290 nan 0.000 0.513 245 Y N 3.147 123.535 120.300 0.148 0.000 2.650 245 Y HA 0.482 5.030 4.550 -0.002 0.000 0.342 245 Y C 1.402 177.435 175.900 0.222 0.000 1.110 245 Y CA 0.371 58.562 58.100 0.150 0.000 1.438 245 Y CB 0.276 38.814 38.460 0.130 0.000 1.181 245 Y HN 0.448 nan 8.280 nan 0.000 0.526 246 E N 3.032 123.292 120.200 0.099 0.000 2.085 246 E HA -0.170 4.178 4.350 -0.002 0.000 0.194 246 E C 1.823 178.362 176.600 -0.101 0.000 0.994 246 E CA 1.788 58.189 56.400 0.002 0.000 0.801 246 E CB 0.124 29.845 29.700 0.035 0.000 0.743 246 E HN 0.699 nan 8.360 nan 0.000 0.453 247 V N 0.482 120.142 119.914 -0.423 0.000 2.295 247 V HA -0.288 3.830 4.120 -0.002 0.000 0.246 247 V C 2.043 178.200 176.094 0.104 0.000 1.049 247 V CA 2.125 64.316 62.300 -0.182 0.000 1.024 247 V CB -0.731 30.916 31.823 -0.294 0.000 0.648 247 V HN 0.398 nan 8.190 nan 0.000 0.447 248 Y N 1.454 121.562 120.300 -0.320 0.000 2.097 248 Y HA -0.234 4.315 4.550 -0.002 0.000 0.282 248 Y C 2.627 178.667 175.900 0.233 0.000 1.152 248 Y CA 2.091 60.314 58.100 0.205 0.000 1.136 248 Y CB -0.315 38.255 38.460 0.183 0.000 0.975 248 Y HN 0.253 nan 8.280 nan 0.000 0.498 249 E N 0.575 120.735 120.200 -0.066 0.000 2.085 249 E HA -0.226 4.123 4.350 -0.002 0.000 0.194 249 E C 2.040 178.522 176.600 -0.197 0.000 0.994 249 E CA 1.801 58.087 56.400 -0.190 0.000 0.801 249 E CB -0.300 29.397 29.700 -0.005 0.000 0.743 249 E HN 0.726 nan 8.360 nan 0.000 0.453 250 E N 0.045 120.194 120.200 -0.084 0.000 2.106 250 E HA -0.103 4.245 4.350 -0.002 0.000 0.192 250 E C 2.169 178.460 176.600 -0.516 0.000 0.984 250 E CA 0.894 57.199 56.400 -0.158 0.000 0.806 250 E CB -0.230 29.566 29.700 0.159 0.000 0.750 250 E HN 0.295 nan 8.360 nan 0.000 0.458 251 G N 0.821 109.291 108.800 -0.551 0.000 2.418 251 G HA2 -0.218 3.740 3.960 -0.002 0.000 0.217 251 G HA3 -0.218 3.740 3.960 -0.002 0.000 0.217 251 G C 1.727 176.102 174.900 -0.875 0.000 1.158 251 G CA 0.615 44.968 45.100 -1.245 0.000 0.771 251 G HN 0.106 nan 8.290 nan 0.000 0.545 252 V N 0.593 120.266 119.914 -0.402 0.000 2.270 252 V HA -0.078 4.041 4.120 -0.002 0.000 0.245 252 V C 2.815 178.703 176.094 -0.342 0.000 1.043 252 V CA 1.765 63.909 62.300 -0.259 0.000 1.014 252 V CB -0.295 31.350 31.823 -0.296 0.000 0.645 252 V HN 0.151 nan 8.190 nan 0.000 0.447 253 K N 0.469 120.651 120.400 -0.363 0.000 2.147 253 K HA -0.087 4.232 4.320 -0.002 0.000 0.205 253 K C 1.558 177.906 176.600 -0.420 0.000 1.049 253 K CA 1.204 57.301 56.287 -0.317 0.000 0.936 253 K CB -0.392 31.956 32.500 -0.253 0.000 0.722 253 K HN 0.477 nan 8.250 nan 0.000 0.446 254 N N 1.207 119.501 118.700 -0.677 0.000 2.230 254 N HA -0.011 4.728 4.740 -0.002 0.000 0.202 254 N C -0.632 174.291 175.510 -0.979 0.000 1.119 254 N CA -0.030 52.445 53.050 -0.958 0.000 0.851 254 N CB 0.243 37.755 38.487 -1.625 0.000 0.990 254 N HN 0.092 nan 8.380 nan 0.000 0.497 255 N N 0.821 119.130 118.700 -0.650 0.000 2.714 255 N HA -0.206 4.533 4.740 -0.002 0.000 0.253 255 N C -0.435 174.851 175.510 -0.372 0.000 1.024 255 N CA 0.520 53.327 53.050 -0.404 0.000 0.726 255 N CB -1.456 36.875 38.487 -0.259 0.000 0.908 255 N HN 0.387 nan 8.380 nan 0.000 0.542 256 Y N -1.317 118.678 120.300 -0.508 0.000 2.482 256 Y HA 0.284 4.832 4.550 -0.002 0.000 0.270 256 Y C 0.847 176.571 175.900 -0.294 0.000 1.152 256 Y CA -0.177 57.610 58.100 -0.521 0.000 1.292 256 Y CB 0.265 38.105 38.460 -1.034 0.000 1.070 256 Y HN 0.078 nan 8.280 nan 0.000 0.528 257 F N -1.119 118.869 119.950 0.063 0.000 2.403 257 F HA 0.350 4.876 4.527 -0.002 0.000 0.326 257 F C 0.611 176.468 175.800 0.096 0.000 1.081 257 F CA -1.985 56.075 58.000 0.099 0.000 1.041 257 F CB 0.326 39.323 39.000 -0.005 0.000 1.234 257 F HN -0.302 nan 8.300 nan 0.000 0.503 258 C N 2.541 122.066 119.300 0.375 0.000 2.653 258 C HA 0.332 4.791 4.460 -0.002 0.000 0.421 258 C C 0.384 175.511 174.990 0.228 0.000 1.334 258 C CA -0.749 58.424 59.018 0.258 0.000 1.885 258 C CB -0.871 26.996 27.740 0.212 0.000 2.645 258 C HN 0.623 nan 8.230 nan 0.000 0.601 259 K N 2.066 122.609 120.400 0.238 0.000 2.281 259 K HA 0.526 4.844 4.320 -0.002 0.000 0.242 259 K C -0.075 176.708 176.600 0.305 0.000 0.971 259 K CA -0.657 55.753 56.287 0.206 0.000 0.834 259 K CB 1.415 33.977 32.500 0.103 0.000 1.181 259 K HN 0.587 nan 8.250 nan 0.000 0.435 260 R N 1.161 121.822 120.500 0.270 0.000 2.726 260 R HA -0.015 4.324 4.340 -0.002 0.000 0.272 260 R C 1.202 177.573 176.300 0.119 0.000 1.097 260 R CA -0.007 56.269 56.100 0.295 0.000 1.198 260 R CB 0.266 30.715 30.300 0.247 0.000 1.114 260 R HN 0.794 nan 8.270 nan 0.000 0.550 261 E N 0.857 121.097 120.200 0.065 0.000 2.209 261 E HA -0.222 4.127 4.350 -0.002 0.000 0.196 261 E C 0.649 177.158 176.600 -0.152 0.000 0.993 261 E CA 1.481 57.714 56.400 -0.279 0.000 0.819 261 E CB -0.156 29.432 29.700 -0.186 0.000 0.745 261 E HN 0.621 nan 8.360 nan 0.000 0.477 262 D N 0.150 120.528 120.400 -0.036 0.000 2.349 262 D HA 0.014 4.653 4.640 -0.002 0.000 0.224 262 D C 1.413 177.697 176.300 -0.027 0.000 1.029 262 D CA 0.755 54.740 54.000 -0.026 0.000 0.879 262 D CB 0.273 41.077 40.800 0.006 0.000 0.906 262 D HN 0.354 nan 8.370 nan 0.000 0.528 263 G N 0.163 108.946 108.800 -0.028 0.000 2.195 263 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.246 263 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.246 263 G C 0.407 175.304 174.900 -0.005 0.000 0.984 263 G CA 0.372 45.458 45.100 -0.023 0.000 0.633 263 G HN 0.823 nan 8.290 nan 0.000 0.525 264 S N 0.708 116.416 115.700 0.013 0.000 2.572 264 S HA 0.452 4.921 4.470 -0.002 0.000 0.279 264 S C -0.190 174.414 174.600 0.007 0.000 1.341 264 S CA -0.233 57.972 58.200 0.008 0.000 1.043 264 S CB 1.466 64.681 63.200 0.026 0.000 0.887 264 S HN 0.221 nan 8.310 nan 0.000 0.516 265 D N 1.730 122.079 120.400 -0.085 0.000 2.343 265 D HA 0.170 4.809 4.640 -0.002 0.000 0.255 265 D C -0.229 175.984 176.300 -0.146 0.000 1.187 265 D CA -0.020 53.842 54.000 -0.230 0.000 0.875 265 D CB 0.238 40.631 40.800 -0.679 0.000 1.136 265 D HN 0.559 nan 8.370 nan 0.000 0.469 266 F N 2.975 122.836 119.950 -0.148 0.000 2.572 266 F HA 0.084 4.609 4.527 -0.002 0.000 0.370 266 F C -0.292 175.445 175.800 -0.105 0.000 1.103 266 F CA -0.186 57.755 58.000 -0.097 0.000 1.286 266 F CB 0.587 39.517 39.000 -0.116 0.000 1.105 266 F HN 0.010 nan 8.300 nan 0.000 0.583 267 V N 6.141 125.487 119.914 -0.946 0.000 2.398 267 V HA 0.732 4.851 4.120 -0.002 0.000 0.286 267 V C -0.151 175.237 176.094 -1.177 0.000 1.026 267 V CA -0.460 61.370 62.300 -0.784 0.000 0.868 267 V CB 0.934 32.488 31.823 -0.448 0.000 0.982 267 V HN 1.012 nan 8.190 nan 0.000 0.443 268 A N 4.117 126.367 122.820 -0.950 0.000 2.374 268 A HA 0.894 5.213 4.320 -0.002 0.000 0.305 268 A C -0.108 177.046 177.584 -0.716 0.000 1.053 268 A CA -0.418 51.158 52.037 -0.769 0.000 0.726 268 A CB 1.495 20.104 19.000 -0.652 0.000 1.229 268 A HN 1.232 nan 8.150 nan 0.000 0.431 269 A N 1.995 124.356 122.820 -0.766 0.000 2.366 269 A HA 0.653 4.972 4.320 -0.002 0.000 0.272 269 A C 0.257 177.295 177.584 -0.911 0.000 1.135 269 A CA -0.009 51.511 52.037 -0.861 0.000 0.804 269 A CB -0.078 18.021 19.000 -1.501 0.000 1.064 269 A HN 1.532 nan 8.150 nan 0.000 0.499 270 V N 0.475 119.855 119.914 -0.891 0.000 4.087 270 V HA 0.307 4.426 4.120 -0.002 0.000 0.307 270 V C 0.890 176.476 176.094 -0.847 0.000 1.472 270 V CA -0.734 60.685 62.300 -1.469 0.000 0.924 270 V CB -0.457 30.768 31.823 -0.996 0.000 1.193 270 V HN 1.067 nan 8.190 nan 0.000 0.472 271 W N 0.222 121.228 121.300 -0.491 0.000 2.325 271 W HA -0.026 4.632 4.660 -0.003 0.000 0.299 271 W C -0.655 175.539 176.519 -0.542 0.000 1.215 271 W CA 1.739 58.833 57.345 -0.418 0.000 1.244 271 W CB -1.608 27.537 29.460 -0.526 0.000 1.140 271 W HN 0.475 nan 8.180 nan 0.000 0.523 272 P HA 0.133 nan 4.420 nan 0.000 0.241 272 P C 0.834 178.102 177.300 -0.053 0.000 1.191 272 P CA 1.832 64.928 63.100 -0.008 0.000 0.771 272 P CB 0.200 31.895 31.700 -0.008 0.000 0.929 273 G N -0.291 108.429 108.800 -0.133 0.000 2.513 273 G HA2 -0.176 3.782 3.960 -0.002 0.000 0.227 273 G HA3 -0.176 3.782 3.960 -0.002 0.000 0.227 273 G C -1.224 173.505 174.900 -0.286 0.000 1.176 273 G CA -0.522 44.491 45.100 -0.144 0.000 0.967 273 G HN 0.067 nan 8.290 nan 0.000 0.587 274 D N 2.306 122.545 120.400 -0.268 0.000 2.487 274 D HA 0.488 5.127 4.640 -0.002 0.000 0.243 274 D C 1.036 177.060 176.300 -0.461 0.000 1.154 274 D CA 1.490 55.264 54.000 -0.378 0.000 0.876 274 D CB 0.932 41.541 40.800 -0.318 0.000 1.161 274 D HN 0.908 nan 8.370 nan 0.000 0.478 275 T N -0.337 113.859 114.554 -0.597 0.000 2.865 275 T HA 0.477 4.826 4.350 -0.002 0.000 0.294 275 T C -0.524 173.647 174.700 -0.882 0.000 1.119 275 T CA -0.951 60.761 62.100 -0.647 0.000 1.007 275 T CB 1.773 70.341 68.868 -0.500 0.000 1.225 275 T HN 0.266 nan 8.240 nan 0.000 0.515 276 H N -0.037 118.618 119.070 -0.690 0.000 2.616 276 H HA 0.584 5.139 4.556 -0.002 0.000 0.353 276 H C -1.008 173.925 175.328 -0.659 0.000 1.170 276 H CA -1.139 54.367 56.048 -0.904 0.000 1.212 276 H CB 0.939 29.819 29.762 -1.470 0.000 1.653 276 H HN 0.491 nan 8.280 nan 0.000 0.537 277 F N 1.865 121.791 119.950 -0.040 0.000 2.404 277 F HA 0.293 4.819 4.527 -0.002 0.000 0.354 277 F C -1.881 174.204 175.800 0.474 0.000 1.122 277 F CA -2.999 55.101 58.000 0.166 0.000 1.080 277 F CB 0.694 39.725 39.000 0.052 0.000 1.131 277 F HN 0.196 nan 8.300 nan 0.000 0.471 278 P HA -0.093 nan 4.420 nan 0.000 0.265 278 P C -0.252 177.274 177.300 0.376 0.000 1.187 278 P CA 0.123 63.557 63.100 0.556 0.000 0.766 278 P CB 0.520 32.291 31.700 0.117 0.000 0.820 279 D N 3.961 124.560 120.400 0.332 0.000 2.470 279 D HA 0.033 4.672 4.640 -0.002 0.000 0.226 279 D C 1.050 177.441 176.300 0.152 0.000 1.196 279 D CA 0.005 54.206 54.000 0.336 0.000 0.979 279 D CB 0.125 41.116 40.800 0.317 0.000 1.059 279 D HN 0.119 nan 8.370 nan 0.000 0.515 280 M N 2.494 122.064 119.600 -0.050 0.000 2.358 280 M HA -0.110 4.369 4.480 -0.002 0.000 0.264 280 M C 1.558 177.717 176.300 -0.235 0.000 1.064 280 M CA 0.826 55.945 55.300 -0.302 0.000 1.093 280 M CB -0.367 31.804 32.600 -0.715 0.000 1.401 280 M HN 0.428 nan 8.290 nan 0.000 0.440 281 L N -0.320 120.800 121.223 -0.171 0.000 2.567 281 L HA 0.058 4.397 4.340 -0.002 0.000 0.225 281 L C 1.058 177.929 176.870 0.001 0.000 1.119 281 L CA -0.164 54.589 54.840 -0.144 0.000 0.871 281 L CB -0.393 41.506 42.059 -0.267 0.000 1.036 281 L HN 0.243 nan 8.230 nan 0.000 0.459 282 N N 1.152 119.884 118.700 0.053 0.000 2.406 282 N HA 0.097 4.835 4.740 -0.002 0.000 0.251 282 N C -1.928 173.591 175.510 0.015 0.000 1.069 282 N CA -1.678 51.414 53.050 0.071 0.000 0.947 282 N CB 1.678 40.242 38.487 0.128 0.000 1.111 282 N HN -0.163 nan 8.380 nan 0.000 0.497 283 P HA -0.131 nan 4.420 nan 0.000 0.215 283 P C 0.869 178.151 177.300 -0.030 0.000 1.157 283 P CA 1.238 64.323 63.100 -0.025 0.000 0.874 283 P CB 0.454 32.145 31.700 -0.015 0.000 0.790 284 E N -0.636 119.561 120.200 -0.005 0.000 2.106 284 E HA -0.106 4.242 4.350 -0.002 0.000 0.192 284 E C 2.097 178.564 176.600 -0.221 0.000 0.984 284 E CA 1.315 57.696 56.400 -0.032 0.000 0.806 284 E CB -0.987 28.762 29.700 0.081 0.000 0.750 284 E HN 0.147 nan 8.360 nan 0.000 0.458 285 A N 1.456 124.164 122.820 -0.185 0.000 1.908 285 A HA -0.225 4.093 4.320 -0.002 0.000 0.218 285 A C 2.251 179.815 177.584 -0.033 0.000 1.181 285 A CA 1.820 53.698 52.037 -0.265 0.000 0.627 285 A CB -0.518 18.500 19.000 0.030 0.000 0.818 285 A HN 0.133 nan 8.150 nan 0.000 0.445 286 R N -0.328 120.149 120.500 -0.038 0.000 2.083 286 R HA -0.164 4.174 4.340 -0.002 0.000 0.237 286 R C 2.373 178.655 176.300 -0.030 0.000 1.137 286 R CA 1.957 58.035 56.100 -0.037 0.000 0.951 286 R CB -0.238 30.002 30.300 -0.101 0.000 0.851 286 R HN 0.574 nan 8.270 nan 0.000 0.434 287 K N -0.534 119.831 120.400 -0.060 0.000 2.057 287 K HA -0.217 4.101 4.320 -0.002 0.000 0.207 287 K C 1.945 178.513 176.600 -0.054 0.000 1.049 287 K CA 1.728 57.975 56.287 -0.067 0.000 0.931 287 K CB -0.362 32.106 32.500 -0.053 0.000 0.714 287 K HN 0.306 nan 8.250 nan 0.000 0.440 288 W N 0.811 121.936 121.300 -0.291 0.000 2.335 288 W HA -0.254 4.404 4.660 -0.002 0.000 0.311 288 W C 1.732 178.127 176.519 -0.207 0.000 1.213 288 W CA 1.617 58.771 57.345 -0.319 0.000 1.274 288 W CB -0.621 28.441 29.460 -0.663 0.000 1.148 288 W HN 0.113 nan 8.180 nan 0.000 0.498 289 F N 1.349 121.065 119.950 -0.390 0.000 2.113 289 F HA 0.010 4.536 4.527 -0.002 0.000 0.297 289 F C 2.445 178.025 175.800 -0.367 0.000 1.103 289 F CA 2.705 60.376 58.000 -0.549 0.000 1.248 289 F CB -1.017 37.895 39.000 -0.147 0.000 0.999 289 F HN -0.060 nan 8.300 nan 0.000 0.475 290 G N -0.150 108.573 108.800 -0.128 0.000 2.476 290 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.218 290 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.218 290 G C 1.376 176.106 174.900 -0.283 0.000 1.164 290 G CA 1.159 46.127 45.100 -0.220 0.000 0.768 290 G HN 0.323 nan 8.290 nan 0.000 0.560 291 D N 0.546 120.764 120.400 -0.302 0.000 2.228 291 D HA -0.078 4.561 4.640 -0.002 0.000 0.203 291 D C 2.420 178.485 176.300 -0.392 0.000 0.988 291 D CA 0.655 54.493 54.000 -0.270 0.000 0.864 291 D CB -0.012 40.664 40.800 -0.207 0.000 0.928 291 D HN 0.147 nan 8.370 nan 0.000 0.469 292 K N 0.121 120.069 120.400 -0.753 0.000 2.209 292 K HA -0.140 4.179 4.320 -0.002 0.000 0.204 292 K C 1.938 177.968 176.600 -0.950 0.000 1.048 292 K CA 0.520 56.091 56.287 -1.192 0.000 0.940 292 K CB -0.672 30.378 32.500 -2.416 0.000 0.729 292 K HN 0.375 nan 8.250 nan 0.000 0.451 293 Y N 1.219 121.072 120.300 -0.744 0.000 2.315 293 Y HA -0.181 4.368 4.550 -0.002 0.000 0.288 293 Y C 2.507 178.360 175.900 -0.079 0.000 1.154 293 Y CA 1.293 59.196 58.100 -0.329 0.000 1.229 293 Y CB -0.403 37.819 38.460 -0.396 0.000 0.980 293 Y HN 0.092 nan 8.280 nan 0.000 0.540 294 R N 0.022 120.539 120.500 0.028 0.000 2.117 294 R HA -0.255 4.084 4.340 -0.002 0.000 0.243 294 R C 2.103 178.481 176.300 0.129 0.000 1.143 294 R CA 1.737 57.882 56.100 0.074 0.000 0.968 294 R CB -0.804 29.508 30.300 0.019 0.000 0.863 294 R HN 0.380 nan 8.270 nan 0.000 0.444 295 F N 0.481 120.419 119.950 -0.020 0.000 2.202 295 F HA -0.177 4.348 4.527 -0.002 0.000 0.301 295 F C 1.380 177.269 175.800 0.148 0.000 1.082 295 F CA 1.519 59.546 58.000 0.045 0.000 1.313 295 F CB -0.033 38.977 39.000 0.016 0.000 1.024 295 F HN 0.032 nan 8.300 nan 0.000 0.495 296 L N -0.496 120.798 121.223 0.119 0.000 2.168 296 L HA -0.053 4.285 4.340 -0.002 0.000 0.203 296 L C 2.426 179.392 176.870 0.161 0.000 1.078 296 L CA 0.748 55.661 54.840 0.121 0.000 0.780 296 L CB -0.481 41.900 42.059 0.538 0.000 0.939 296 L HN 0.089 nan 8.230 nan 0.000 0.451 297 I N 0.230 120.967 120.570 0.279 0.000 2.264 297 I HA -0.303 3.865 4.170 -0.002 0.000 0.248 297 I C 1.678 177.863 176.117 0.113 0.000 1.111 297 I CA 1.200 62.644 61.300 0.239 0.000 1.382 297 I CB -0.325 37.828 38.000 0.256 0.000 1.060 297 I HN 0.236 nan 8.210 nan 0.000 0.418 298 D N 0.426 120.866 120.400 0.068 0.000 2.351 298 D HA -0.154 4.484 4.640 -0.002 0.000 0.216 298 D C 1.799 178.082 176.300 -0.029 0.000 0.968 298 D CA 0.923 54.937 54.000 0.023 0.000 0.899 298 D CB -0.094 40.720 40.800 0.024 0.000 0.907 298 D HN 0.484 nan 8.370 nan 0.000 0.514 299 Q N -1.234 118.529 119.800 -0.062 0.000 2.282 299 Q HA 0.300 4.639 4.340 -0.002 0.000 0.206 299 Q C 0.926 176.825 176.000 -0.168 0.000 0.878 299 Q CA 0.300 56.036 55.803 -0.111 0.000 0.944 299 Q CB 1.204 29.882 28.738 -0.100 0.000 1.100 299 Q HN 0.244 nan 8.270 nan 0.000 0.509 300 G N 0.770 109.498 108.800 -0.121 0.000 2.168 300 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.197 300 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.197 300 G C 0.007 174.794 174.900 -0.188 0.000 0.997 300 G CA -0.614 44.389 45.100 -0.163 0.000 0.658 300 G HN 0.191 nan 8.290 nan 0.000 0.513 301 I N 1.522 122.008 120.570 -0.140 0.000 2.496 301 I HA 0.250 4.419 4.170 -0.002 0.000 0.285 301 I C 1.013 177.055 176.117 -0.126 0.000 1.080 301 I CA 0.145 61.321 61.300 -0.206 0.000 1.404 301 I CB 0.923 38.791 38.000 -0.220 0.000 1.403 301 I HN 0.269 nan 8.210 nan 0.000 0.539 302 E N 4.105 124.186 120.200 -0.197 0.000 2.569 302 E HA 0.432 4.780 4.350 -0.002 0.000 0.205 302 E C 0.445 177.100 176.600 0.092 0.000 1.006 302 E CA -0.300 56.084 56.400 -0.026 0.000 0.985 302 E CB 0.965 30.574 29.700 -0.152 0.000 1.060 302 E HN 0.844 nan 8.360 nan 0.000 0.460 303 G N 0.603 109.255 108.800 -0.246 0.000 2.404 303 G HA2 0.430 4.388 3.960 -0.002 0.000 0.298 303 G HA3 0.430 4.388 3.960 -0.002 0.000 0.298 303 G C -1.578 173.003 174.900 -0.533 0.000 1.577 303 G CA -0.883 44.131 45.100 -0.143 0.000 0.847 303 G HN 0.029 nan 8.290 nan 0.000 0.598 304 F N -0.064 120.014 119.950 0.213 0.000 2.629 304 F HA 0.837 5.363 4.527 -0.002 0.000 0.316 304 F C -0.670 175.249 175.800 0.199 0.000 1.081 304 F CA -0.990 57.176 58.000 0.277 0.000 0.954 304 F CB 2.138 41.398 39.000 0.434 0.000 1.337 304 F HN 0.673 nan 8.300 nan 0.000 0.474 305 W N 0.693 122.008 121.300 0.026 0.000 2.739 305 W HA 0.556 5.214 4.660 -0.003 0.000 0.331 305 W C -1.946 174.628 176.519 0.092 0.000 1.049 305 W CA -1.718 55.475 57.345 -0.252 0.000 1.234 305 W CB 0.390 29.378 29.460 -0.787 0.000 1.404 305 W HN 0.500 nan 8.180 nan 0.000 0.477 306 N N 2.372 121.246 118.700 0.290 0.000 2.426 306 N HA 0.248 4.987 4.740 -0.002 0.000 0.275 306 N C -1.187 174.529 175.510 0.343 0.000 1.019 306 N CA -0.229 52.988 53.050 0.278 0.000 0.941 306 N CB 1.497 40.173 38.487 0.316 0.000 1.123 306 N HN 0.362 nan 8.380 nan 0.000 0.486 307 D N 1.272 121.803 120.400 0.218 0.000 2.493 307 D HA 0.368 5.006 4.640 -0.002 0.000 0.239 307 D C 0.216 176.634 176.300 0.198 0.000 1.049 307 D CA -0.355 53.805 54.000 0.267 0.000 1.008 307 D CB 0.861 41.766 40.800 0.175 0.000 1.398 307 D HN 0.295 nan 8.370 nan 0.000 0.513 308 M N 0.545 120.256 119.600 0.185 0.000 2.703 308 M HA -0.233 4.245 4.480 -0.002 0.000 0.186 308 M C -0.063 176.280 176.300 0.072 0.000 0.582 308 M CA 0.568 55.945 55.300 0.129 0.000 0.578 308 M CB -2.960 29.708 32.600 0.112 0.000 2.115 308 M HN 0.563 nan 8.290 nan 0.000 0.611 309 N N -0.276 118.494 118.700 0.116 0.000 2.327 309 N HA 0.236 4.974 4.740 -0.002 0.000 0.231 309 N C 0.724 176.300 175.510 0.110 0.000 1.130 309 N CA 0.040 53.189 53.050 0.165 0.000 0.845 309 N CB 0.162 38.817 38.487 0.280 0.000 1.073 309 N HN 0.280 nan 8.380 nan 0.000 0.496 310 E N 0.697 120.887 120.200 -0.015 0.000 2.077 310 E HA 0.013 4.361 4.350 -0.002 0.000 0.193 310 E C -1.679 174.732 176.600 -0.316 0.000 0.989 310 E CA 0.887 57.244 56.400 -0.072 0.000 0.800 310 E CB -1.179 28.555 29.700 0.058 0.000 0.746 310 E HN 0.541 nan 8.360 nan 0.000 0.452 311 P HA 0.194 nan 4.420 nan 0.000 0.284 311 P C -1.110 176.107 177.300 -0.138 0.000 1.253 311 P CA -0.192 62.524 63.100 -0.640 0.000 0.800 311 P CB 1.507 32.178 31.700 -1.715 0.000 0.961 312 A N 3.997 126.783 122.820 -0.057 0.000 2.401 312 A HA 0.551 4.869 4.320 -0.002 0.000 0.259 312 A C 0.013 177.616 177.584 0.033 0.000 1.103 312 A CA -0.369 51.714 52.037 0.077 0.000 0.789 312 A CB -0.412 18.635 19.000 0.077 0.000 1.035 312 A HN 0.505 nan 8.150 nan 0.000 0.491 313 I N 2.572 123.196 120.570 0.091 0.000 2.478 313 I HA 0.246 4.414 4.170 -0.002 0.000 0.287 313 I C -0.150 176.018 176.117 0.086 0.000 1.042 313 I CA -0.457 60.844 61.300 0.001 0.000 1.067 313 I CB 1.628 39.649 38.000 0.036 0.000 1.233 313 I HN 0.643 nan 8.210 nan 0.000 0.431 314 F N 5.115 124.939 119.950 -0.211 0.000 2.163 314 F HA -0.017 4.509 4.527 -0.002 0.000 0.297 314 F C 0.581 176.382 175.800 0.001 0.000 1.094 314 F CA 0.308 58.210 58.000 -0.164 0.000 1.290 314 F CB -0.485 38.343 39.000 -0.287 0.000 1.017 314 F HN 0.496 nan 8.300 nan 0.000 0.483 315 Y N -3.528 116.828 120.300 0.093 0.000 2.638 315 Y HA 0.465 5.014 4.550 -0.002 0.000 0.334 315 Y C -0.515 175.346 175.900 -0.064 0.000 1.182 315 Y CA -2.135 55.972 58.100 0.011 0.000 1.102 315 Y CB 0.128 38.592 38.460 0.008 0.000 1.343 315 Y HN -0.120 nan 8.280 nan 0.000 0.463 316 S N 0.304 116.076 115.700 0.119 0.000 2.713 316 S HA 0.472 4.940 4.470 -0.002 0.000 0.277 316 S C 0.469 175.111 174.600 0.070 0.000 1.168 316 S CA -0.058 58.117 58.200 -0.040 0.000 0.994 316 S CB 1.416 64.639 63.200 0.037 0.000 1.054 316 S HN 0.757 nan 8.310 nan 0.000 0.555 317 S N 0.732 116.387 115.700 -0.075 0.000 2.383 317 S HA -0.074 4.395 4.470 -0.002 0.000 0.227 317 S C 1.651 176.261 174.600 0.017 0.000 1.026 317 S CA 1.453 59.645 58.200 -0.013 0.000 0.981 317 S CB -0.574 62.579 63.200 -0.078 0.000 0.818 317 S HN 0.788 nan 8.310 nan 0.000 0.472 318 E N 1.237 121.455 120.200 0.029 0.000 2.072 318 E HA 0.012 4.361 4.350 -0.002 0.000 0.191 318 E C 2.310 178.938 176.600 0.047 0.000 0.985 318 E CA 0.989 57.419 56.400 0.050 0.000 0.801 318 E CB -0.749 29.003 29.700 0.086 0.000 0.750 318 E HN 0.490 nan 8.360 nan 0.000 0.452 319 G N 1.059 109.897 108.800 0.064 0.000 2.421 319 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.216 319 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.216 319 G C 1.510 176.417 174.900 0.011 0.000 1.171 319 G CA 0.468 45.599 45.100 0.053 0.000 0.775 319 G HN 0.162 nan 8.290 nan 0.000 0.543 320 L N 0.573 121.793 121.223 -0.005 0.000 2.012 320 L HA -0.139 4.199 4.340 -0.002 0.000 0.210 320 L C 3.302 180.129 176.870 -0.072 0.000 1.073 320 L CA 1.863 56.623 54.840 -0.133 0.000 0.748 320 L CB -0.535 41.409 42.059 -0.192 0.000 0.891 320 L HN 0.352 nan 8.230 nan 0.000 0.431 321 A N -0.434 122.370 122.820 -0.027 0.000 1.902 321 A HA -0.241 4.078 4.320 -0.002 0.000 0.217 321 A C 1.982 179.573 177.584 0.013 0.000 1.181 321 A CA 1.672 53.705 52.037 -0.007 0.000 0.623 321 A CB -0.476 18.526 19.000 0.004 0.000 0.818 321 A HN 0.551 nan 8.150 nan 0.000 0.443 322 E N -0.183 120.028 120.200 0.019 0.000 2.058 322 E HA -0.162 4.187 4.350 -0.002 0.000 0.194 322 E C 2.322 178.954 176.600 0.054 0.000 0.997 322 E CA 1.128 57.550 56.400 0.037 0.000 0.801 322 E CB -0.317 29.395 29.700 0.021 0.000 0.746 322 E HN 0.626 nan 8.360 nan 0.000 0.450 323 A N 1.600 124.430 122.820 0.017 0.000 1.898 323 A HA -0.200 4.119 4.320 -0.002 0.000 0.216 323 A C 1.954 179.577 177.584 0.065 0.000 1.181 323 A CA 1.357 53.410 52.037 0.027 0.000 0.620 323 A CB -0.260 18.718 19.000 -0.036 0.000 0.819 323 A HN 0.039 nan 8.150 nan 0.000 0.442 324 K N -0.657 119.754 120.400 0.019 0.000 2.097 324 K HA -0.176 4.142 4.320 -0.002 0.000 0.206 324 K C 2.061 178.689 176.600 0.047 0.000 1.049 324 K CA 1.531 57.829 56.287 0.019 0.000 0.933 324 K CB -0.071 32.420 32.500 -0.015 0.000 0.717 324 K HN 0.628 nan 8.250 nan 0.000 0.442 325 E N 0.728 120.965 120.200 0.062 0.000 2.028 325 E HA -0.177 4.171 4.350 -0.002 0.000 0.191 325 E C 1.732 178.387 176.600 0.093 0.000 0.988 325 E CA 1.012 57.450 56.400 0.064 0.000 0.799 325 E CB -0.223 29.518 29.700 0.068 0.000 0.755 325 E HN 0.207 nan 8.360 nan 0.000 0.447 326 F N 0.759 120.709 119.950 -0.001 0.000 2.126 326 F HA -0.172 4.354 4.527 -0.003 0.000 0.299 326 F C 2.067 177.890 175.800 0.037 0.000 1.096 326 F CA 1.707 59.710 58.000 0.006 0.000 1.255 326 F CB -0.573 38.417 39.000 -0.016 0.000 0.997 326 F HN 0.157 nan 8.300 nan 0.000 0.479 327 A N 0.141 123.064 122.820 0.171 0.000 1.902 327 A HA -0.090 4.228 4.320 -0.002 0.000 0.217 327 A C 2.512 180.133 177.584 0.062 0.000 1.181 327 A CA 1.691 53.811 52.037 0.138 0.000 0.623 327 A CB -1.821 17.253 19.000 0.124 0.000 0.818 327 A HN 0.497 nan 8.150 nan 0.000 0.443 328 G N -0.581 108.227 108.800 0.015 0.000 2.469 328 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.219 328 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.219 328 G C 1.472 176.331 174.900 -0.068 0.000 1.150 328 G CA 1.082 46.168 45.100 -0.024 0.000 0.763 328 G HN 0.662 nan 8.290 nan 0.000 0.561 329 E N -0.550 119.582 120.200 -0.113 0.000 2.028 329 E HA -0.077 4.271 4.350 -0.002 0.000 0.191 329 E C 2.134 178.634 176.600 -0.166 0.000 0.988 329 E CA 0.633 56.931 56.400 -0.171 0.000 0.799 329 E CB -0.253 29.280 29.700 -0.279 0.000 0.755 329 E HN 0.395 nan 8.360 nan 0.000 0.447 330 F N 1.936 121.665 119.950 -0.368 0.000 2.091 330 F HA -0.269 4.257 4.527 -0.003 0.000 0.299 330 F C 2.184 177.876 175.800 -0.182 0.000 1.103 330 F CA 1.550 59.373 58.000 -0.295 0.000 1.228 330 F CB -0.627 38.219 39.000 -0.255 0.000 0.984 330 F HN -0.053 nan 8.300 nan 0.000 0.477 331 A N 0.229 122.911 122.820 -0.231 0.000 1.883 331 A HA -0.236 4.082 4.320 -0.002 0.000 0.217 331 A C 2.233 179.658 177.584 -0.266 0.000 1.186 331 A CA 2.078 53.943 52.037 -0.287 0.000 0.624 331 A CB -0.683 18.240 19.000 -0.129 0.000 0.822 331 A HN 0.500 nan 8.150 nan 0.000 0.444 332 K N -0.232 120.054 120.400 -0.190 0.000 2.426 332 K HA 0.012 4.330 4.320 -0.002 0.000 0.193 332 K C -0.096 176.406 176.600 -0.164 0.000 1.028 332 K CA 0.272 56.468 56.287 -0.153 0.000 1.047 332 K CB -0.144 32.291 32.500 -0.109 0.000 0.821 332 K HN 0.606 nan 8.250 nan 0.000 0.513 333 D N 1.242 121.519 120.400 -0.205 0.000 2.493 333 D HA -0.059 4.579 4.640 -0.002 0.000 0.240 333 D C 0.927 177.117 176.300 -0.184 0.000 1.142 333 D CA 0.551 54.439 54.000 -0.188 0.000 0.872 333 D CB 0.914 41.595 40.800 -0.198 0.000 1.173 333 D HN 0.153 nan 8.370 nan 0.000 0.467 334 T N -0.176 114.297 114.554 -0.135 0.000 2.954 334 T HA 0.061 4.410 4.350 -0.002 0.000 0.252 334 T C 1.022 175.666 174.700 -0.094 0.000 0.983 334 T CA -0.420 61.612 62.100 -0.114 0.000 0.941 334 T CB 0.144 68.959 68.868 -0.089 0.000 1.141 334 T HN 0.351 nan 8.240 nan 0.000 0.500 335 E N 1.918 122.063 120.200 -0.092 0.000 2.478 335 E HA 0.234 4.582 4.350 -0.002 0.000 0.194 335 E C 1.513 178.064 176.600 -0.082 0.000 1.045 335 E CA 0.568 56.925 56.400 -0.072 0.000 0.868 335 E CB -0.246 29.417 29.700 -0.062 0.000 0.885 335 E HN 0.729 nan 8.360 nan 0.000 0.505 336 G N 2.910 111.639 108.800 -0.119 0.000 2.225 336 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.264 336 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.264 336 G C 0.840 175.584 174.900 -0.260 0.000 1.060 336 G CA 0.830 45.836 45.100 -0.156 0.000 0.833 336 G HN 0.328 nan 8.290 nan 0.000 0.498 337 K N -0.348 119.915 120.400 -0.229 0.000 2.211 337 K HA 0.199 4.518 4.320 -0.002 0.000 0.201 337 K C 0.964 177.366 176.600 -0.331 0.000 1.052 337 K CA 0.377 56.527 56.287 -0.228 0.000 0.973 337 K CB 0.059 32.486 32.500 -0.121 0.000 0.766 337 K HN 0.494 nan 8.250 nan 0.000 0.466 338 I N 3.629 124.029 120.570 -0.284 0.000 2.330 338 I HA 0.169 4.338 4.170 -0.002 0.000 0.286 338 I C -0.262 175.722 176.117 -0.220 0.000 1.025 338 I CA -0.796 60.382 61.300 -0.202 0.000 1.197 338 I CB 0.902 38.838 38.000 -0.106 0.000 1.358 338 I HN 0.102 nan 8.210 nan 0.000 0.467 339 H N 6.790 125.711 119.070 -0.247 0.000 2.615 339 H HA 0.146 4.701 4.556 -0.002 0.000 0.363 339 H C -1.562 173.326 175.328 -0.734 0.000 1.148 339 H CA -1.705 53.947 56.048 -0.660 0.000 1.401 339 H CB 0.870 29.799 29.762 -1.388 0.000 1.461 339 H HN 0.315 nan 8.280 nan 0.000 0.588 340 P HA -0.184 nan 4.420 nan 0.000 0.216 340 P C 1.276 178.386 177.300 -0.317 0.000 1.153 340 P CA 1.781 64.625 63.100 -0.428 0.000 0.858 340 P CB -0.145 31.493 31.700 -0.103 0.000 0.789 341 W N -0.348 120.959 121.300 0.013 0.000 2.425 341 W HA 0.191 4.851 4.660 -0.001 0.000 0.277 341 W C 2.119 178.631 176.519 -0.012 0.000 1.231 341 W CA 0.769 58.110 57.345 -0.007 0.000 1.248 341 W CB -1.884 27.576 29.460 -0.001 0.000 1.117 341 W HN -0.145 nan 8.180 nan 0.000 0.568 342 A N 1.261 124.053 122.820 -0.047 0.000 1.902 342 A HA -0.157 4.161 4.320 -0.002 0.000 0.217 342 A C 2.118 179.686 177.584 -0.027 0.000 1.181 342 A CA 2.264 54.330 52.037 0.048 0.000 0.623 342 A CB -0.817 18.269 19.000 0.143 0.000 0.818 342 A HN 0.363 nan 8.150 nan 0.000 0.443 343 M N -0.386 119.168 119.600 -0.076 0.000 2.086 343 M HA -0.183 4.295 4.480 -0.002 0.000 0.261 343 M C 2.219 178.445 176.300 -0.124 0.000 1.067 343 M CA 2.368 57.612 55.300 -0.094 0.000 1.116 343 M CB -0.502 31.707 32.600 -0.653 0.000 1.348 343 M HN 0.556 nan 8.290 nan 0.000 0.407 344 Q N -0.627 119.112 119.800 -0.101 0.000 2.135 344 Q HA -0.167 4.171 4.340 -0.002 0.000 0.204 344 Q C 1.876 177.860 176.000 -0.027 0.000 0.981 344 Q CA 1.903 57.687 55.803 -0.031 0.000 0.856 344 Q CB -0.242 28.518 28.738 0.038 0.000 0.902 344 Q HN 0.679 nan 8.270 nan 0.000 0.425 345 A N 0.550 123.353 122.820 -0.028 0.000 1.930 345 A HA -0.170 4.148 4.320 -0.002 0.000 0.217 345 A C 1.974 179.491 177.584 -0.112 0.000 1.175 345 A CA 1.620 53.632 52.037 -0.042 0.000 0.627 345 A CB -0.400 18.590 19.000 -0.017 0.000 0.815 345 A HN 0.242 nan 8.150 nan 0.000 0.443 346 K N -0.472 119.797 120.400 -0.218 0.000 2.057 346 K HA -0.098 4.220 4.320 -0.002 0.000 0.207 346 K C 1.859 178.374 176.600 -0.141 0.000 1.049 346 K CA 1.744 57.863 56.287 -0.280 0.000 0.931 346 K CB -0.416 31.751 32.500 -0.555 0.000 0.714 346 K HN 0.290 nan 8.250 nan 0.000 0.440 347 M N 0.969 120.511 119.600 -0.097 0.000 2.106 347 M HA -0.154 4.324 4.480 -0.002 0.000 0.259 347 M C 1.894 178.177 176.300 -0.029 0.000 1.068 347 M CA 1.750 57.019 55.300 -0.051 0.000 1.100 347 M CB -0.827 31.752 32.600 -0.035 0.000 1.351 347 M HN 0.146 nan 8.290 nan 0.000 0.404 348 K N -0.441 119.944 120.400 -0.025 0.000 2.155 348 K HA -0.148 4.171 4.320 -0.002 0.000 0.203 348 K C 1.619 178.220 176.600 0.001 0.000 1.052 348 K CA 1.252 57.537 56.287 -0.002 0.000 0.948 348 K CB -0.196 32.308 32.500 0.006 0.000 0.728 348 K HN 0.255 nan 8.250 nan 0.000 0.448 349 D N 1.476 121.863 120.400 -0.023 0.000 2.218 349 D HA -0.134 4.504 4.640 -0.002 0.000 0.204 349 D C 1.648 177.947 176.300 -0.002 0.000 0.976 349 D CA 0.727 54.715 54.000 -0.020 0.000 0.853 349 D CB -0.012 40.755 40.800 -0.054 0.000 0.939 349 D HN 0.339 nan 8.370 nan 0.000 0.481 350 I N -1.815 118.758 120.570 0.004 0.000 3.444 350 I HA 0.101 4.270 4.170 -0.002 0.000 0.287 350 I C -0.333 175.832 176.117 0.079 0.000 1.302 350 I CA -0.127 61.195 61.300 0.037 0.000 1.368 350 I CB -0.044 37.982 38.000 0.044 0.000 1.048 350 I HN -0.260 nan 8.210 nan 0.000 0.487 351 V N 3.309 123.266 119.914 0.071 0.000 2.407 351 V HA 0.268 4.386 4.120 -0.002 0.000 0.278 351 V C 0.263 176.413 176.094 0.094 0.000 1.037 351 V CA -0.611 61.750 62.300 0.101 0.000 0.900 351 V CB 0.660 32.535 31.823 0.086 0.000 0.983 351 V HN 0.532 nan 8.190 nan 0.000 0.459 352 N N 1.941 120.706 118.700 0.108 0.000 2.714 352 N HA -0.175 4.564 4.740 -0.002 0.000 0.252 352 N C 0.292 175.877 175.510 0.124 0.000 1.014 352 N CA 1.193 54.339 53.050 0.159 0.000 0.735 352 N CB -0.590 38.036 38.487 0.232 0.000 0.924 352 N HN 0.831 nan 8.380 nan 0.000 0.540 353 S N 0.195 115.866 115.700 -0.048 0.000 2.499 353 S HA 0.369 4.837 4.470 -0.002 0.000 0.275 353 S C -1.058 173.507 174.600 -0.058 0.000 1.257 353 S CA -1.367 56.812 58.200 -0.035 0.000 1.050 353 S CB 1.269 64.446 63.200 -0.038 0.000 0.937 353 S HN -0.004 nan 8.310 nan 0.000 0.490 354 P HA -0.071 nan 4.420 nan 0.000 0.219 354 P C 1.201 178.515 177.300 0.023 0.000 1.146 354 P CA 0.783 63.953 63.100 0.118 0.000 0.808 354 P CB 0.169 31.896 31.700 0.045 0.000 0.779 355 E N -0.145 120.045 120.200 -0.017 0.000 2.077 355 E HA -0.167 4.181 4.350 -0.002 0.000 0.193 355 E C 1.622 178.192 176.600 -0.051 0.000 0.989 355 E CA 1.107 57.492 56.400 -0.025 0.000 0.800 355 E CB -0.893 28.803 29.700 -0.006 0.000 0.746 355 E HN 0.280 nan 8.360 nan 0.000 0.452 356 D N 0.005 120.348 120.400 -0.095 0.000 2.123 356 D HA -0.166 4.472 4.640 -0.002 0.000 0.196 356 D C 1.723 177.878 176.300 -0.241 0.000 0.992 356 D CA 0.919 54.860 54.000 -0.098 0.000 0.833 356 D CB -0.371 40.356 40.800 -0.121 0.000 0.954 356 D HN 0.279 nan 8.370 nan 0.000 0.455 357 Y N 0.708 120.952 120.300 -0.094 0.000 2.574 357 Y HA -0.007 4.541 4.550 -0.002 0.000 0.294 357 Y C 1.862 177.500 175.900 -0.437 0.000 1.142 357 Y CA 0.646 58.586 58.100 -0.267 0.000 1.314 357 Y CB -0.158 38.216 38.460 -0.142 0.000 0.991 357 Y HN -0.033 nan 8.280 nan 0.000 0.555 358 K N -0.512 119.760 120.400 -0.213 0.000 2.374 358 K HA 0.128 4.446 4.320 -0.002 0.000 0.196 358 K C 1.601 178.027 176.600 -0.289 0.000 1.023 358 K CA 0.055 56.188 56.287 -0.256 0.000 1.103 358 K CB 0.261 32.681 32.500 -0.133 0.000 0.848 358 K HN 0.193 nan 8.250 nan 0.000 0.528 359 R N 0.265 120.595 120.500 -0.283 0.000 2.280 359 R HA 0.109 4.447 4.340 -0.002 0.000 0.195 359 R C 0.008 176.264 176.300 -0.074 0.000 0.935 359 R CA 0.281 56.326 56.100 -0.092 0.000 1.033 359 R CB 0.328 30.690 30.300 0.103 0.000 0.964 359 R HN 0.085 nan 8.270 nan 0.000 0.489 360 F N -2.694 116.998 119.950 -0.430 0.000 2.620 360 F HA 0.591 5.117 4.527 -0.002 0.000 0.320 360 F C -0.945 174.690 175.800 -0.275 0.000 1.069 360 F CA -1.717 56.111 58.000 -0.287 0.000 0.953 360 F CB 0.836 39.466 39.000 -0.616 0.000 1.322 360 F HN -0.304 nan 8.300 nan 0.000 0.479 361 Y N -0.572 119.761 120.300 0.054 0.000 2.605 361 Y HA 0.497 5.046 4.550 -0.002 0.000 0.343 361 Y C -0.342 175.523 175.900 -0.057 0.000 1.036 361 Y CA -1.096 56.998 58.100 -0.010 0.000 1.065 361 Y CB 1.859 40.343 38.460 0.040 0.000 1.288 361 Y HN 0.519 nan 8.280 nan 0.000 0.481 362 H N 1.047 120.308 119.070 0.319 0.000 2.499 362 H HA 0.208 4.763 4.556 -0.002 0.000 0.340 362 H C -1.042 174.414 175.328 0.214 0.000 1.148 362 H CA -0.748 55.454 56.048 0.257 0.000 1.215 362 H CB 2.021 31.893 29.762 0.184 0.000 1.529 362 H HN 0.465 nan 8.280 nan 0.000 0.510 363 N N 2.439 121.315 118.700 0.293 0.000 2.501 363 N HA 0.104 4.843 4.740 -0.002 0.000 0.245 363 N C -1.314 174.301 175.510 0.175 0.000 0.974 363 N CA -0.391 52.776 53.050 0.195 0.000 0.941 363 N CB 0.523 39.090 38.487 0.133 0.000 1.122 363 N HN 0.230 nan 8.380 nan 0.000 0.507 364 V N 4.416 124.431 119.914 0.170 0.000 2.240 364 V HA 0.301 4.420 4.120 -0.002 0.000 0.265 364 V C -0.078 176.069 176.094 0.090 0.000 1.073 364 V CA -0.863 61.521 62.300 0.140 0.000 0.857 364 V CB -0.289 31.653 31.823 0.198 0.000 1.114 364 V HN 0.735 nan 8.190 nan 0.000 0.469 365 N N 3.885 122.624 118.700 0.065 0.000 2.756 365 N HA -0.202 4.537 4.740 -0.002 0.000 0.248 365 N C 1.241 176.775 175.510 0.040 0.000 1.062 365 N CA 1.382 54.457 53.050 0.042 0.000 0.696 365 N CB -1.222 37.280 38.487 0.025 0.000 0.946 365 N HN 1.293 nan 8.380 nan 0.000 0.548 366 G N -1.245 107.582 108.800 0.046 0.000 2.267 366 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.257 366 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.257 366 G C 0.043 174.971 174.900 0.047 0.000 0.998 366 G CA 0.851 45.972 45.100 0.036 0.000 0.620 366 G HN 0.515 nan 8.290 nan 0.000 0.529 367 K N 1.379 121.820 120.400 0.068 0.000 2.248 367 K HA 0.425 4.744 4.320 -0.002 0.000 0.281 367 K C 0.163 176.839 176.600 0.125 0.000 1.054 367 K CA -0.396 55.941 56.287 0.085 0.000 0.903 367 K CB 1.074 33.627 32.500 0.088 0.000 1.077 367 K HN 0.175 nan 8.250 nan 0.000 0.474 368 K N 2.950 123.421 120.400 0.118 0.000 2.249 368 K HA 0.326 4.645 4.320 -0.002 0.000 0.280 368 K C -0.406 176.350 176.600 0.261 0.000 1.033 368 K CA -0.373 56.020 56.287 0.176 0.000 0.946 368 K CB 0.905 33.443 32.500 0.063 0.000 1.005 368 K HN 0.498 nan 8.250 nan 0.000 0.469 369 I N 1.760 122.525 120.570 0.325 0.000 2.499 369 I HA 0.226 4.394 4.170 -0.002 0.000 0.288 369 I C -0.533 175.647 176.117 0.104 0.000 1.048 369 I CA -0.861 60.577 61.300 0.230 0.000 1.062 369 I CB 1.433 39.514 38.000 0.136 0.000 1.238 369 I HN 0.518 nan 8.210 nan 0.000 0.426 370 R N 5.565 125.973 120.500 -0.154 0.000 2.522 370 R HA 0.018 4.356 4.340 -0.002 0.000 0.284 370 R C 1.367 177.427 176.300 -0.400 0.000 1.032 370 R CA 0.273 55.980 56.100 -0.655 0.000 1.049 370 R CB 0.305 30.242 30.300 -0.606 0.000 0.956 370 R HN 0.764 nan 8.270 nan 0.000 0.422 371 H N 4.465 123.176 119.070 -0.599 0.000 2.352 371 H HA -0.194 4.361 4.556 -0.002 0.000 0.299 371 H C 0.909 176.062 175.328 -0.293 0.000 1.097 371 H CA 2.335 58.129 56.048 -0.425 0.000 1.311 371 H CB 0.279 29.459 29.762 -0.970 0.000 1.377 371 H HN 0.821 nan 8.280 nan 0.000 0.504 372 D N 1.083 121.214 120.400 -0.449 0.000 2.190 372 D HA -0.209 4.429 4.640 -0.002 0.000 0.200 372 D C 1.739 177.821 176.300 -0.365 0.000 0.992 372 D CA 1.139 54.910 54.000 -0.382 0.000 0.854 372 D CB -0.551 40.105 40.800 -0.239 0.000 0.936 372 D HN 0.393 nan 8.370 nan 0.000 0.462 373 K N -0.026 120.175 120.400 -0.332 0.000 2.442 373 K HA -0.009 4.310 4.320 -0.002 0.000 0.198 373 K C 1.280 177.624 176.600 -0.426 0.000 1.042 373 K CA 1.011 57.115 56.287 -0.305 0.000 0.958 373 K CB 0.349 32.719 32.500 -0.215 0.000 0.766 373 K HN 0.311 nan 8.250 nan 0.000 0.474 374 V N -3.042 116.578 119.914 -0.490 0.000 3.157 374 V HA 0.164 4.282 4.120 -0.002 0.000 0.361 374 V C 0.988 176.775 176.094 -0.512 0.000 1.421 374 V CA -0.483 61.468 62.300 -0.581 0.000 1.213 374 V CB -0.097 31.250 31.823 -0.793 0.000 1.164 374 V HN 0.118 nan 8.190 nan 0.000 0.559 375 H N 2.391 121.076 119.070 -0.641 0.000 2.352 375 H HA -0.067 4.488 4.556 -0.002 0.000 0.299 375 H C 1.785 176.941 175.328 -0.286 0.000 1.097 375 H CA 2.585 58.223 56.048 -0.684 0.000 1.311 375 H CB 0.155 29.525 29.762 -0.654 0.000 1.377 375 H HN 0.472 nan 8.280 nan 0.000 0.504 376 N N 0.216 118.733 118.700 -0.304 0.000 2.571 376 N HA -0.039 4.699 4.740 -0.002 0.000 0.189 376 N C 0.997 176.423 175.510 -0.140 0.000 1.154 376 N CA 0.517 53.458 53.050 -0.182 0.000 0.907 376 N CB 0.112 38.608 38.487 0.016 0.000 0.977 376 N HN 0.489 nan 8.380 nan 0.000 0.449 377 L N -1.441 119.647 121.223 -0.224 0.000 2.616 377 L HA 0.168 4.506 4.340 -0.002 0.000 0.229 377 L C 1.608 178.436 176.870 -0.070 0.000 1.110 377 L CA -0.103 54.651 54.840 -0.142 0.000 0.884 377 L CB -0.127 41.747 42.059 -0.309 0.000 1.115 377 L HN -0.012 nan 8.230 nan 0.000 0.481 378 F N 1.430 121.283 119.950 -0.162 0.000 2.084 378 F HA -0.087 4.438 4.527 -0.002 0.000 0.296 378 F C 2.286 178.059 175.800 -0.046 0.000 1.111 378 F CA 1.854 59.798 58.000 -0.094 0.000 1.224 378 F CB -0.216 38.773 39.000 -0.020 0.000 0.991 378 F HN 0.004 nan 8.300 nan 0.000 0.471 379 G N -0.808 108.166 108.800 0.291 0.000 2.421 379 G HA2 -0.363 3.595 3.960 -0.002 0.000 0.216 379 G HA3 -0.363 3.595 3.960 -0.002 0.000 0.216 379 G C 1.558 176.581 174.900 0.206 0.000 1.171 379 G CA 0.947 46.192 45.100 0.241 0.000 0.775 379 G HN 0.514 nan 8.290 nan 0.000 0.543 380 Y N 2.259 122.630 120.300 0.119 0.000 2.102 380 Y HA -0.179 4.369 4.550 -0.002 0.000 0.280 380 Y C 2.359 178.262 175.900 0.006 0.000 1.178 380 Y CA 1.928 60.118 58.100 0.152 0.000 1.146 380 Y CB -0.741 37.871 38.460 0.254 0.000 0.968 380 Y HN 0.220 nan 8.280 nan 0.000 0.504 381 N N -0.081 118.445 118.700 -0.291 0.000 2.354 381 N HA -0.138 4.600 4.740 -0.002 0.000 0.179 381 N C 2.089 177.393 175.510 -0.342 0.000 1.021 381 N CA 1.057 53.823 53.050 -0.473 0.000 0.887 381 N CB -0.235 37.932 38.487 -0.533 0.000 0.974 381 N HN 0.486 nan 8.380 nan 0.000 0.437 382 M N 0.909 120.329 119.600 -0.300 0.000 2.117 382 M HA -0.135 4.344 4.480 -0.002 0.000 0.262 382 M C 1.607 177.875 176.300 -0.052 0.000 1.065 382 M CA 1.406 56.596 55.300 -0.184 0.000 1.114 382 M CB -0.093 32.421 32.600 -0.143 0.000 1.361 382 M HN -0.047 nan 8.290 nan 0.000 0.408 383 T N -0.062 114.486 114.554 -0.010 0.000 2.857 383 T HA -0.105 4.244 4.350 -0.002 0.000 0.266 383 T C 1.735 176.327 174.700 -0.180 0.000 1.048 383 T CA 1.330 63.431 62.100 0.001 0.000 1.139 383 T CB -0.330 68.634 68.868 0.161 0.000 0.874 383 T HN 0.463 nan 8.240 nan 0.000 0.455 384 R N 1.203 121.525 120.500 -0.297 0.000 2.091 384 R HA -0.113 4.225 4.340 -0.002 0.000 0.238 384 R C 2.555 178.515 176.300 -0.567 0.000 1.136 384 R CA 1.570 57.211 56.100 -0.765 0.000 0.959 384 R CB -0.512 29.325 30.300 -0.772 0.000 0.856 384 R HN 0.357 nan 8.270 nan 0.000 0.437 385 A N 0.839 123.436 122.820 -0.371 0.000 1.873 385 A HA -0.207 4.112 4.320 -0.002 0.000 0.218 385 A C 2.415 179.744 177.584 -0.426 0.000 1.193 385 A CA 2.134 54.006 52.037 -0.275 0.000 0.629 385 A CB -1.035 17.927 19.000 -0.063 0.000 0.826 385 A HN 0.590 nan 8.150 nan 0.000 0.447 386 A N -0.780 121.687 122.820 -0.589 0.000 1.873 386 A HA 0.156 4.474 4.320 -0.002 0.000 0.215 386 A C 2.493 179.196 177.584 -1.469 0.000 1.186 386 A CA 1.998 53.279 52.037 -1.260 0.000 0.616 386 A CB -1.529 16.607 19.000 -1.440 0.000 0.823 386 A HN 0.832 nan 8.150 nan 0.000 0.442 387 G N -0.366 107.933 108.800 -0.835 0.000 2.476 387 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.218 387 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.218 387 G C 1.428 176.193 174.900 -0.225 0.000 1.164 387 G CA 1.105 45.974 45.100 -0.385 0.000 0.768 387 G HN 0.662 nan 8.290 nan 0.000 0.560 388 E N 0.447 120.506 120.200 -0.234 0.000 2.150 388 E HA 0.049 4.397 4.350 -0.002 0.000 0.193 388 E C 2.877 179.384 176.600 -0.156 0.000 0.985 388 E CA 0.545 56.878 56.400 -0.112 0.000 0.814 388 E CB -0.123 29.502 29.700 -0.126 0.000 0.752 388 E HN 0.432 nan 8.360 nan 0.000 0.466 389 A N 0.969 123.593 122.820 -0.327 0.000 1.930 389 A HA -0.152 4.167 4.320 -0.002 0.000 0.217 389 A C 1.755 179.264 177.584 -0.125 0.000 1.175 389 A CA 0.965 52.840 52.037 -0.271 0.000 0.627 389 A CB -0.571 18.193 19.000 -0.393 0.000 0.815 389 A HN 0.140 nan 8.150 nan 0.000 0.443 390 F N 0.802 120.630 119.950 -0.203 0.000 2.126 390 F HA -0.134 4.391 4.527 -0.002 0.000 0.299 390 F C 2.387 178.211 175.800 0.040 0.000 1.096 390 F CA 1.050 58.938 58.000 -0.187 0.000 1.255 390 F CB -1.102 37.785 39.000 -0.188 0.000 0.997 390 F HN 0.374 nan 8.300 nan 0.000 0.479 391 E N 0.029 120.360 120.200 0.218 0.000 2.072 391 E HA -0.170 4.178 4.350 -0.002 0.000 0.191 391 E C 2.353 179.031 176.600 0.130 0.000 0.985 391 E CA 0.887 57.398 56.400 0.186 0.000 0.801 391 E CB -0.257 29.531 29.700 0.147 0.000 0.750 391 E HN 0.425 nan 8.360 nan 0.000 0.452 392 R N 0.509 121.057 120.500 0.080 0.000 2.073 392 R HA -0.091 4.247 4.340 -0.002 0.000 0.234 392 R C 2.478 178.824 176.300 0.077 0.000 1.134 392 R CA 1.112 57.246 56.100 0.057 0.000 0.952 392 R CB -0.355 29.955 30.300 0.017 0.000 0.850 392 R HN 0.184 nan 8.270 nan 0.000 0.433 393 I N 0.025 120.652 120.570 0.095 0.000 2.202 393 I HA -0.178 3.991 4.170 -0.002 0.000 0.242 393 I C 0.567 176.779 176.117 0.159 0.000 1.091 393 I CA 1.132 62.500 61.300 0.113 0.000 1.368 393 I CB 0.055 38.122 38.000 0.112 0.000 1.058 393 I HN 0.071 nan 8.210 nan 0.000 0.410 394 D N -0.898 119.639 120.400 0.229 0.000 2.411 394 D HA 0.169 4.808 4.640 -0.002 0.000 0.239 394 D C -2.051 174.396 176.300 0.245 0.000 1.307 394 D CA -1.575 52.571 54.000 0.243 0.000 0.930 394 D CB 1.108 42.101 40.800 0.321 0.000 1.395 394 D HN -0.160 nan 8.370 nan 0.000 0.536 395 P HA -0.069 nan 4.420 nan 0.000 0.218 395 P C 0.784 178.162 177.300 0.130 0.000 1.148 395 P CA 0.978 64.165 63.100 0.144 0.000 0.822 395 P CB 0.448 32.204 31.700 0.092 0.000 0.784 396 E N -0.722 119.547 120.200 0.116 0.000 2.358 396 E HA -0.050 4.299 4.350 -0.002 0.000 0.195 396 E C 0.906 177.601 176.600 0.157 0.000 1.010 396 E CA 0.393 56.858 56.400 0.109 0.000 0.856 396 E CB -0.038 29.705 29.700 0.071 0.000 0.795 396 E HN 0.246 nan 8.360 nan 0.000 0.504 397 K N 1.204 121.679 120.400 0.124 0.000 2.164 397 K HA 0.284 4.602 4.320 -0.002 0.000 0.258 397 K C -0.658 175.902 176.600 -0.067 0.000 0.951 397 K CA -0.586 55.678 56.287 -0.039 0.000 0.844 397 K CB 1.131 33.514 32.500 -0.195 0.000 1.099 397 K HN -0.187 nan 8.250 nan 0.000 0.435 398 R N 2.929 123.331 120.500 -0.162 0.000 2.357 398 R HA 0.261 4.600 4.340 -0.002 0.000 0.296 398 R C -0.880 175.264 176.300 -0.260 0.000 1.052 398 R CA -0.235 55.817 56.100 -0.080 0.000 0.988 398 R CB 0.549 30.805 30.300 -0.075 0.000 1.025 398 R HN 0.402 nan 8.270 nan 0.000 0.469 399 F N 2.213 122.172 119.950 0.014 0.000 2.508 399 F HA 0.260 4.786 4.527 -0.002 0.000 0.325 399 F C 0.076 175.916 175.800 0.067 0.000 1.090 399 F CA -1.171 56.786 58.000 -0.071 0.000 0.945 399 F CB 1.264 39.975 39.000 -0.481 0.000 1.156 399 F HN 0.242 nan 8.300 nan 0.000 0.463 400 L N 4.408 125.740 121.223 0.181 0.000 2.455 400 L HA 0.415 4.753 4.340 -0.002 0.000 0.272 400 L C -0.584 176.486 176.870 0.333 0.000 1.174 400 L CA 0.252 55.201 54.840 0.181 0.000 0.869 400 L CB 0.285 42.392 42.059 0.080 0.000 1.130 400 L HN 0.710 nan 8.230 nan 0.000 0.474 401 M N 7.104 126.914 119.600 0.350 0.000 2.284 401 M HA 0.616 5.094 4.480 -0.002 0.000 0.281 401 M C -1.871 174.582 176.300 0.256 0.000 1.083 401 M CA -0.400 55.064 55.300 0.274 0.000 0.965 401 M CB 1.493 34.275 32.600 0.303 0.000 1.717 401 M HN 0.469 nan 8.290 nan 0.000 0.479 402 F N 1.031 121.182 119.950 0.335 0.000 2.686 402 F HA 0.929 5.454 4.527 -0.002 0.000 0.311 402 F C -1.113 174.998 175.800 0.519 0.000 1.128 402 F CA -0.854 57.377 58.000 0.385 0.000 0.946 402 F CB 1.233 40.520 39.000 0.478 0.000 1.336 402 F HN 0.600 nan 8.300 nan 0.000 0.457 403 S N 0.289 116.416 115.700 0.712 0.000 2.627 403 S HA 0.508 4.977 4.470 -0.002 0.000 0.283 403 S C 0.230 175.065 174.600 0.392 0.000 1.127 403 S CA -0.697 57.835 58.200 0.553 0.000 0.863 403 S CB 2.200 65.615 63.200 0.359 0.000 1.121 403 S HN 0.987 nan 8.310 nan 0.000 0.479 404 R N 1.167 121.722 120.500 0.092 0.000 2.052 404 R HA 0.238 4.577 4.340 -0.002 0.000 0.224 404 R C 0.719 176.875 176.300 -0.240 0.000 1.149 404 R CA 0.783 56.553 56.100 -0.550 0.000 0.962 404 R CB -0.520 29.356 30.300 -0.707 0.000 0.856 404 R HN 0.545 nan 8.270 nan 0.000 0.433 405 S N -0.385 115.304 115.700 -0.018 0.000 2.616 405 S HA 0.440 4.909 4.470 -0.002 0.000 0.277 405 S C -0.917 173.769 174.600 0.143 0.000 1.234 405 S CA -0.189 58.057 58.200 0.078 0.000 1.028 405 S CB 1.257 64.523 63.200 0.111 0.000 0.988 405 S HN 0.495 nan 8.310 nan 0.000 0.522 406 S N 2.492 118.288 115.700 0.160 0.000 2.615 406 S HA 0.633 5.102 4.470 -0.002 0.000 0.268 406 S C -1.744 173.091 174.600 0.392 0.000 1.146 406 S CA -0.796 57.576 58.200 0.288 0.000 0.818 406 S CB 1.032 64.352 63.200 0.199 0.000 1.111 406 S HN 0.852 nan 8.310 nan 0.000 0.465 407 Y N 0.204 120.720 120.300 0.361 0.000 2.581 407 Y HA 0.621 5.170 4.550 -0.002 0.000 0.337 407 Y C -1.098 174.991 175.900 0.315 0.000 1.108 407 Y CA -1.157 57.156 58.100 0.355 0.000 1.033 407 Y CB 1.194 39.837 38.460 0.304 0.000 1.318 407 Y HN 0.925 nan 8.280 nan 0.000 0.459 408 I N 4.979 125.446 120.570 -0.172 0.000 2.668 408 I HA 0.232 4.401 4.170 -0.002 0.000 0.285 408 I C 0.981 177.006 176.117 -0.153 0.000 1.168 408 I CA 2.081 63.297 61.300 -0.140 0.000 1.424 408 I CB 0.107 37.959 38.000 -0.246 0.000 1.377 408 I HN 0.958 nan 8.210 nan 0.000 0.560 409 G N 4.861 113.641 108.800 -0.033 0.000 2.909 409 G HA2 -0.255 3.703 3.960 -0.002 0.000 0.198 409 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.198 409 G C 0.854 175.645 174.900 -0.182 0.000 1.124 409 G CA 0.205 45.233 45.100 -0.120 0.000 0.796 409 G HN 0.503 nan 8.290 nan 0.000 0.489 410 M N 1.885 121.288 119.600 -0.328 0.000 2.279 410 M HA -0.041 4.437 4.480 -0.002 0.000 0.264 410 M C 2.439 178.848 176.300 0.182 0.000 1.062 410 M CA 2.212 57.655 55.300 0.239 0.000 1.099 410 M CB -0.524 32.344 32.600 0.448 0.000 1.394 410 M HN 0.645 nan 8.290 nan 0.000 0.426 411 H N -0.388 118.490 119.070 -0.320 0.000 2.492 411 H HA -0.156 4.399 4.556 -0.002 0.000 0.296 411 H C 1.378 176.568 175.328 -0.229 0.000 1.095 411 H CA 1.338 57.010 56.048 -0.627 0.000 1.281 411 H CB -0.814 28.169 29.762 -1.300 0.000 1.374 411 H HN 0.474 nan 8.280 nan 0.000 0.545 412 R N -0.406 119.548 120.500 -0.911 0.000 2.235 412 R HA -0.020 4.319 4.340 -0.002 0.000 0.213 412 R C 0.878 176.893 176.300 -0.475 0.000 1.059 412 R CA 1.119 56.748 56.100 -0.784 0.000 0.997 412 R CB 0.075 29.751 30.300 -1.040 0.000 0.884 412 R HN 0.413 nan 8.270 nan 0.000 0.462 413 Y N -1.363 118.940 120.300 0.004 0.000 2.430 413 Y HA 0.384 4.933 4.550 -0.002 0.000 0.254 413 Y C 1.067 176.876 175.900 -0.151 0.000 1.088 413 Y CA -0.061 58.063 58.100 0.040 0.000 1.267 413 Y CB 1.387 39.868 38.460 0.035 0.000 1.204 413 Y HN 0.006 nan 8.280 nan 0.000 0.515 414 G N -0.856 107.867 108.800 -0.128 0.000 2.559 414 G HA2 0.474 4.432 3.960 -0.002 0.000 0.291 414 G HA3 0.474 4.432 3.960 -0.002 0.000 0.291 414 G C -0.686 174.198 174.900 -0.027 0.000 1.424 414 G CA -0.229 44.561 45.100 -0.516 0.000 0.786 414 G HN 0.201 nan 8.290 nan 0.000 0.485 415 G N -1.333 107.583 108.800 0.194 0.000 2.531 415 G HA2 0.778 4.736 3.960 -0.002 0.000 0.281 415 G HA3 0.778 4.736 3.960 -0.002 0.000 0.281 415 G C -0.300 174.931 174.900 0.553 0.000 1.382 415 G CA -0.118 45.327 45.100 0.574 0.000 1.045 415 G HN 1.504 nan 8.290 nan 0.000 0.533 416 I N -3.594 117.230 120.570 0.424 0.000 2.865 416 I HA 0.793 4.961 4.170 -0.002 0.000 0.302 416 I C -1.198 175.069 176.117 0.250 0.000 1.140 416 I CA -1.439 60.062 61.300 0.336 0.000 1.021 416 I CB 2.392 40.427 38.000 0.058 0.000 1.233 416 I HN 0.748 nan 8.210 nan 0.000 0.427 417 W N 4.819 126.156 121.300 0.061 0.000 2.627 417 W HA 0.696 5.355 4.660 -0.002 0.000 0.339 417 W C -0.526 175.979 176.519 -0.023 0.000 1.058 417 W CA -1.433 55.858 57.345 -0.090 0.000 1.223 417 W CB 1.425 30.784 29.460 -0.169 0.000 1.389 417 W HN 0.504 nan 8.180 nan 0.000 0.541 418 M N 5.113 124.671 119.600 -0.070 0.000 2.704 418 M HA 0.197 4.676 4.480 -0.002 0.000 0.215 418 M C 1.237 177.443 176.300 -0.156 0.000 1.156 418 M CA 1.200 56.438 55.300 -0.104 0.000 1.002 418 M CB -1.136 31.481 32.600 0.029 0.000 1.781 418 M HN 0.964 nan 8.290 nan 0.000 0.486 419 G N 0.916 109.291 108.800 -0.709 0.000 2.552 419 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.265 419 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.265 419 G C -0.548 174.318 174.900 -0.057 0.000 1.234 419 G CA -0.278 44.380 45.100 -0.735 0.000 0.944 419 G HN 0.483 nan 8.290 nan 0.000 0.568 420 D N 2.515 122.906 120.400 -0.017 0.000 2.801 420 D HA 0.258 4.897 4.640 -0.002 0.000 0.232 420 D C 1.349 177.566 176.300 -0.138 0.000 1.128 420 D CA 0.258 54.164 54.000 -0.157 0.000 1.003 420 D CB -0.731 39.978 40.800 -0.153 0.000 1.110 420 D HN 0.629 nan 8.370 nan 0.000 0.477 421 N N 0.184 118.887 118.700 0.005 0.000 2.262 421 N HA 0.067 4.806 4.740 -0.002 0.000 0.260 421 N C 0.134 175.683 175.510 0.065 0.000 1.305 421 N CA 0.115 53.136 53.050 -0.049 0.000 0.913 421 N CB 1.053 39.554 38.487 0.024 0.000 1.116 421 N HN -0.025 nan 8.380 nan 0.000 0.512 422 K N -1.838 118.655 120.400 0.155 0.000 2.433 422 K HA 0.351 4.669 4.320 -0.002 0.000 0.252 422 K C -0.718 175.772 176.600 -0.184 0.000 1.015 422 K CA -0.873 55.228 56.287 -0.310 0.000 0.860 422 K CB 1.614 33.431 32.500 -1.137 0.000 1.359 422 K HN 0.458 nan 8.250 nan 0.000 0.452 423 S N 1.606 117.206 115.700 -0.167 0.000 4.053 423 S HA 0.088 4.556 4.470 -0.002 0.000 0.184 423 S C -1.070 173.681 174.600 0.251 0.000 1.324 423 S CA -0.130 58.102 58.200 0.055 0.000 0.956 423 S CB -0.470 62.765 63.200 0.057 0.000 1.503 423 S HN 0.228 nan 8.310 nan 0.000 0.440 424 W N -0.251 121.086 121.300 0.062 0.000 2.666 424 W HA 0.382 5.042 4.660 -0.001 0.000 0.334 424 W C 0.348 176.905 176.519 0.064 0.000 1.051 424 W CA -2.521 54.832 57.345 0.013 0.000 1.224 424 W CB 0.118 29.446 29.460 -0.220 0.000 1.405 424 W HN 0.481 nan 8.180 nan 0.000 0.513 425 W N 1.016 122.486 121.300 0.283 0.000 2.363 425 W HA -0.236 4.423 4.660 -0.002 0.000 0.296 425 W C 2.556 179.180 176.519 0.175 0.000 1.212 425 W CA 2.621 60.072 57.345 0.178 0.000 1.260 425 W CB -0.776 28.763 29.460 0.131 0.000 1.131 425 W HN 0.362 nan 8.180 nan 0.000 0.530 426 S N -1.337 114.607 115.700 0.406 0.000 2.442 426 S HA -0.234 4.235 4.470 -0.002 0.000 0.236 426 S C 1.441 176.266 174.600 0.376 0.000 1.007 426 S CA 1.470 59.863 58.200 0.322 0.000 0.965 426 S CB -0.672 62.678 63.200 0.251 0.000 0.773 426 S HN 0.297 nan 8.310 nan 0.000 0.504 427 H N 1.080 120.329 119.070 0.299 0.000 2.529 427 H HA 0.340 4.895 4.556 -0.002 0.000 0.277 427 H C 1.821 177.191 175.328 0.070 0.000 0.999 427 H CA 0.359 56.568 56.048 0.268 0.000 1.256 427 H CB -0.353 29.653 29.762 0.407 0.000 1.402 427 H HN 0.450 nan 8.280 nan 0.000 0.566 428 I N -0.385 120.119 120.570 -0.111 0.000 2.202 428 I HA -0.238 3.930 4.170 -0.002 0.000 0.242 428 I C 2.212 178.247 176.117 -0.137 0.000 1.091 428 I CA 0.862 61.917 61.300 -0.409 0.000 1.368 428 I CB -0.102 37.615 38.000 -0.471 0.000 1.058 428 I HN 0.163 nan 8.210 nan 0.000 0.410 429 L N 0.371 121.524 121.223 -0.117 0.000 2.109 429 L HA -0.152 4.187 4.340 -0.002 0.000 0.207 429 L C 2.177 178.982 176.870 -0.107 0.000 1.086 429 L CA 1.480 56.161 54.840 -0.264 0.000 0.760 429 L CB -0.503 41.266 42.059 -0.485 0.000 0.910 429 L HN 0.129 nan 8.230 nan 0.000 0.437 430 L N 0.030 121.266 121.223 0.020 0.000 2.012 430 L HA -0.217 4.122 4.340 -0.002 0.000 0.210 430 L C 2.221 179.104 176.870 0.020 0.000 1.073 430 L CA 1.840 56.712 54.840 0.052 0.000 0.748 430 L CB -1.111 41.032 42.059 0.140 0.000 0.891 430 L HN 0.381 nan 8.230 nan 0.000 0.431 431 N N -0.496 118.234 118.700 0.050 0.000 2.244 431 N HA -0.161 4.578 4.740 -0.002 0.000 0.183 431 N C 1.833 177.339 175.510 -0.007 0.000 1.016 431 N CA 1.389 54.474 53.050 0.059 0.000 0.866 431 N CB -0.328 38.264 38.487 0.174 0.000 0.980 431 N HN 0.318 nan 8.380 nan 0.000 0.430 432 L N 2.053 123.245 121.223 -0.052 0.000 1.970 432 L HA -0.152 4.186 4.340 -0.002 0.000 0.212 432 L C 1.938 178.720 176.870 -0.146 0.000 1.071 432 L CA 1.852 56.618 54.840 -0.123 0.000 0.751 432 L CB -0.477 41.501 42.059 -0.134 0.000 0.889 432 L HN -0.035 nan 8.230 nan 0.000 0.432 433 K N -1.121 119.215 120.400 -0.107 0.000 2.152 433 K HA -0.165 4.153 4.320 -0.002 0.000 0.206 433 K C 2.049 178.610 176.600 -0.064 0.000 1.048 433 K CA 1.816 58.051 56.287 -0.086 0.000 0.933 433 K CB -0.268 32.196 32.500 -0.060 0.000 0.721 433 K HN 0.410 nan 8.250 nan 0.000 0.447 434 M N 0.659 120.234 119.600 -0.042 0.000 2.296 434 M HA -0.118 4.361 4.480 -0.002 0.000 0.265 434 M C 1.949 178.245 176.300 -0.007 0.000 1.064 434 M CA 1.194 56.486 55.300 -0.014 0.000 1.109 434 M CB -0.274 32.329 32.600 0.005 0.000 1.396 434 M HN 0.128 nan 8.290 nan 0.000 0.430 435 L N 0.430 121.623 121.223 -0.050 0.000 1.971 435 L HA -0.207 4.131 4.340 -0.002 0.000 0.215 435 L C -0.339 176.570 176.870 0.064 0.000 1.072 435 L CA 1.740 56.568 54.840 -0.020 0.000 0.758 435 L CB -2.417 39.472 42.059 -0.283 0.000 0.889 435 L HN 0.198 nan 8.230 nan 0.000 0.433 436 P HA -0.083 nan 4.420 nan 0.000 0.219 436 P C 1.588 178.893 177.300 0.008 0.000 1.150 436 P CA 1.374 64.475 63.100 0.003 0.000 0.814 436 P CB 0.087 31.703 31.700 -0.140 0.000 0.787 437 S N 0.373 116.076 115.700 0.005 0.000 2.368 437 S HA -0.069 4.399 4.470 -0.002 0.000 0.225 437 S C 2.063 176.719 174.600 0.092 0.000 1.030 437 S CA 1.011 59.231 58.200 0.033 0.000 0.999 437 S CB -1.146 62.060 63.200 0.011 0.000 0.844 437 S HN 0.122 nan 8.310 nan 0.000 0.459 438 L N 1.840 123.127 121.223 0.107 0.000 2.131 438 L HA -0.099 4.240 4.340 -0.002 0.000 0.210 438 L C 2.307 179.292 176.870 0.191 0.000 1.092 438 L CA 0.871 55.802 54.840 0.153 0.000 0.759 438 L CB -0.528 41.621 42.059 0.150 0.000 0.903 438 L HN 0.365 nan 8.230 nan 0.000 0.435 439 N N -0.092 118.711 118.700 0.172 0.000 2.188 439 N HA -0.148 4.591 4.740 -0.002 0.000 0.184 439 N C 1.874 177.472 175.510 0.147 0.000 1.018 439 N CA 1.321 54.468 53.050 0.160 0.000 0.858 439 N CB -0.084 38.517 38.487 0.190 0.000 0.989 439 N HN 0.387 nan 8.380 nan 0.000 0.426 440 M N -0.090 119.621 119.600 0.186 0.000 2.358 440 M HA -0.099 4.379 4.480 -0.002 0.000 0.264 440 M C 1.477 177.986 176.300 0.348 0.000 1.064 440 M CA 0.937 56.416 55.300 0.298 0.000 1.093 440 M CB -0.039 32.731 32.600 0.285 0.000 1.401 440 M HN 0.165 nan 8.290 nan 0.000 0.440 441 C N 0.086 119.513 119.300 0.211 0.000 2.884 441 C HA 0.458 4.917 4.460 -0.002 0.000 0.287 441 C C 1.668 176.470 174.990 -0.314 0.000 1.310 441 C CA 0.071 59.162 59.018 0.122 0.000 1.725 441 C CB -0.830 27.007 27.740 0.162 0.000 2.060 441 C HN 0.846 nan 8.230 nan 0.000 0.618 442 G N 0.578 109.201 108.800 -0.294 0.000 2.175 442 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.244 442 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.244 442 G C -0.170 174.523 174.900 -0.346 0.000 0.982 442 G CA -0.363 44.437 45.100 -0.499 0.000 0.641 442 G HN 0.441 nan 8.290 nan 0.000 0.527 443 F N 1.099 121.029 119.950 -0.033 0.000 2.335 443 F HA 0.667 5.193 4.527 -0.002 0.000 0.365 443 F C 1.557 177.417 175.800 0.100 0.000 1.122 443 F CA -0.483 57.556 58.000 0.064 0.000 1.151 443 F CB 1.092 40.093 39.000 0.000 0.000 1.282 443 F HN -0.015 nan 8.300 nan 0.000 0.513 444 M N 1.347 121.110 119.600 0.271 0.000 2.653 444 M HA 0.050 4.528 4.480 -0.002 0.000 0.259 444 M C 0.005 176.489 176.300 0.307 0.000 1.244 444 M CA 0.310 55.720 55.300 0.183 0.000 1.163 444 M CB 0.385 32.924 32.600 -0.101 0.000 1.309 444 M HN 0.358 nan 8.290 nan 0.000 0.509 445 Y N 3.474 123.989 120.300 0.358 0.000 2.616 445 Y HA 0.212 4.761 4.550 -0.002 0.000 0.350 445 Y C 0.182 176.168 175.900 0.144 0.000 1.119 445 Y CA -0.062 58.172 58.100 0.223 0.000 1.467 445 Y CB -0.067 38.549 38.460 0.260 0.000 1.287 445 Y HN 0.084 nan 8.280 nan 0.000 0.504 446 T N 1.352 115.771 114.554 -0.226 0.000 2.816 446 T HA 0.949 5.297 4.350 -0.002 0.000 0.299 446 T C -0.302 174.252 174.700 -0.243 0.000 1.230 446 T CA -0.357 61.645 62.100 -0.164 0.000 1.007 446 T CB 1.767 70.662 68.868 0.045 0.000 1.289 446 T HN 0.799 nan 8.240 nan 0.000 0.508 447 G N -0.617 108.091 108.800 -0.154 0.000 2.430 447 G HA2 0.756 4.715 3.960 -0.002 0.000 0.300 447 G HA3 0.756 4.715 3.960 -0.002 0.000 0.300 447 G C -1.544 173.362 174.900 0.010 0.000 1.330 447 G CA -0.316 44.736 45.100 -0.080 0.000 0.813 447 G HN 1.284 nan 8.290 nan 0.000 0.487 448 A N -0.543 122.316 122.820 0.066 0.000 2.384 448 A HA 0.727 5.046 4.320 -0.002 0.000 0.312 448 A C -0.935 176.688 177.584 0.064 0.000 1.113 448 A CA -0.587 51.527 52.037 0.128 0.000 0.779 448 A CB 1.342 20.469 19.000 0.211 0.000 1.307 448 A HN 0.436 nan 8.150 nan 0.000 0.436 449 D N 1.968 122.425 120.400 0.095 0.000 2.357 449 D HA 0.229 4.867 4.640 -0.002 0.000 0.265 449 D C -0.009 176.114 176.300 -0.294 0.000 1.334 449 D CA 0.748 54.757 54.000 0.016 0.000 0.984 449 D CB -0.079 40.851 40.800 0.216 0.000 1.077 449 D HN 0.374 nan 8.370 nan 0.000 0.514 450 L N 1.420 122.485 121.223 -0.265 0.000 2.499 450 L HA 0.216 4.555 4.340 -0.002 0.000 0.273 450 L C 1.806 178.396 176.870 -0.467 0.000 1.195 450 L CA 0.117 54.700 54.840 -0.428 0.000 0.882 450 L CB 0.499 42.571 42.059 0.022 0.000 1.133 450 L HN 0.646 nan 8.230 nan 0.000 0.483 451 G N 1.858 110.165 108.800 -0.822 0.000 2.241 451 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.244 451 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.244 451 G C 0.572 175.240 174.900 -0.387 0.000 0.998 451 G CA -0.071 44.819 45.100 -0.349 0.000 0.621 451 G HN 1.553 nan 8.290 nan 0.000 0.519 452 G N -1.412 107.003 108.800 -0.643 0.000 3.172 452 G HA2 0.178 4.136 3.960 -0.002 0.000 0.686 452 G HA3 0.178 4.136 3.960 -0.002 0.000 0.686 452 G C 0.211 175.058 174.900 -0.089 0.000 1.009 452 G CA 0.234 45.194 45.100 -0.233 0.000 0.787 452 G HN 1.521 nan 8.290 nan 0.000 0.559 453 F N 2.761 122.642 119.950 -0.114 0.000 2.022 453 F HA 0.291 4.816 4.527 -0.002 0.000 0.293 453 F C 2.001 177.740 175.800 -0.102 0.000 1.142 453 F CA 2.362 60.310 58.000 -0.088 0.000 1.177 453 F CB -0.356 38.664 39.000 0.034 0.000 0.982 453 F HN 0.858 nan 8.300 nan 0.000 0.473 454 G N 0.406 109.161 108.800 -0.075 0.000 2.539 454 G HA2 0.412 4.370 3.960 -0.002 0.000 0.258 454 G HA3 0.412 4.370 3.960 -0.002 0.000 0.258 454 G C -1.207 173.583 174.900 -0.182 0.000 1.202 454 G CA 0.193 45.175 45.100 -0.196 0.000 0.851 454 G HN 0.525 nan 8.290 nan 0.000 0.556 455 D N -0.913 119.406 120.400 -0.136 0.000 5.019 455 D HA -0.145 4.494 4.640 -0.002 0.000 0.304 455 D C -1.028 175.248 176.300 -0.040 0.000 2.360 455 D CA 0.558 54.533 54.000 -0.043 0.000 1.276 455 D CB -0.326 40.495 40.800 0.036 0.000 1.079 455 D HN 0.425 nan 8.370 nan 0.000 1.254 456 D N 0.277 120.695 120.400 0.030 0.000 2.193 456 D HA 0.455 5.094 4.640 -0.002 0.000 0.244 456 D C -0.180 176.175 176.300 0.092 0.000 1.064 456 D CA 0.008 54.035 54.000 0.045 0.000 0.845 456 D CB 1.135 41.969 40.800 0.057 0.000 1.148 456 D HN 0.114 nan 8.370 nan 0.000 0.464 457 T N 0.822 115.434 114.554 0.098 0.000 2.907 457 T HA 0.513 4.862 4.350 -0.002 0.000 0.284 457 T C 0.585 175.392 174.700 0.179 0.000 1.004 457 T CA -0.743 61.428 62.100 0.119 0.000 1.063 457 T CB 1.273 70.197 68.868 0.092 0.000 0.992 457 T HN 0.388 nan 8.240 nan 0.000 0.483 458 T N -0.522 114.122 114.554 0.150 0.000 2.934 458 T HA 0.405 4.754 4.350 -0.002 0.000 0.283 458 T C 1.317 176.016 174.700 -0.002 0.000 1.005 458 T CA -1.073 61.126 62.100 0.165 0.000 1.041 458 T CB 1.593 70.588 68.868 0.212 0.000 1.042 458 T HN 0.589 nan 8.240 nan 0.000 0.505 459 R N 0.930 121.390 120.500 -0.068 0.000 2.113 459 R HA -0.209 4.129 4.340 -0.002 0.000 0.244 459 R C 1.829 178.045 176.300 -0.141 0.000 1.142 459 R CA 2.652 58.538 56.100 -0.357 0.000 0.953 459 R CB -0.583 29.701 30.300 -0.027 0.000 0.860 459 R HN 0.913 nan 8.270 nan 0.000 0.438 460 D N 0.240 120.657 120.400 0.028 0.000 2.183 460 D HA -0.176 4.462 4.640 -0.002 0.000 0.203 460 D C 2.010 178.372 176.300 0.104 0.000 0.969 460 D CA 0.614 54.681 54.000 0.112 0.000 0.842 460 D CB -0.473 40.470 40.800 0.239 0.000 0.957 460 D HN 0.294 nan 8.370 nan 0.000 0.484 461 L N 0.373 121.604 121.223 0.012 0.000 2.017 461 L HA -0.046 4.292 4.340 -0.002 0.000 0.208 461 L C 2.302 179.064 176.870 -0.180 0.000 1.073 461 L CA 1.248 55.817 54.840 -0.451 0.000 0.745 461 L CB -1.079 40.728 42.059 -0.420 0.000 0.894 461 L HN 0.107 nan 8.230 nan 0.000 0.432 462 L N -0.689 120.504 121.223 -0.050 0.000 2.012 462 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 462 L C 2.375 179.309 176.870 0.107 0.000 1.073 462 L CA 1.911 56.788 54.840 0.062 0.000 0.748 462 L CB -0.771 41.295 42.059 0.011 0.000 0.891 462 L HN 0.319 nan 8.230 nan 0.000 0.431 463 L N -0.820 120.403 121.223 0.000 0.000 2.042 463 L HA -0.217 4.121 4.340 -0.002 0.000 0.210 463 L C 2.809 179.681 176.870 0.003 0.000 1.076 463 L CA 1.075 55.860 54.840 -0.092 0.000 0.749 463 L CB -0.553 41.336 42.059 -0.283 0.000 0.893 463 L HN 0.267 nan 8.230 nan 0.000 0.432 464 R N -0.985 119.525 120.500 0.018 0.000 2.090 464 R HA -0.099 4.240 4.340 -0.002 0.000 0.228 464 R C 2.191 178.527 176.300 0.061 0.000 1.110 464 R CA 1.162 57.292 56.100 0.050 0.000 0.973 464 R CB -0.910 29.433 30.300 0.071 0.000 0.869 464 R HN 0.219 nan 8.270 nan 0.000 0.440 465 F N 1.467 121.394 119.950 -0.039 0.000 2.095 465 F HA -0.139 4.386 4.527 -0.002 0.000 0.298 465 F C 2.357 178.198 175.800 0.069 0.000 1.104 465 F CA 1.204 59.213 58.000 0.015 0.000 1.232 465 F CB -0.534 38.460 39.000 -0.009 0.000 0.987 465 F HN -0.092 nan 8.300 nan 0.000 0.475 466 L N -0.869 120.525 121.223 0.285 0.000 2.079 466 L HA -0.257 4.082 4.340 -0.002 0.000 0.210 466 L C 2.585 179.533 176.870 0.130 0.000 1.081 466 L CA 1.245 56.203 54.840 0.197 0.000 0.752 466 L CB -0.984 41.156 42.059 0.136 0.000 0.896 466 L HN 0.150 nan 8.230 nan 0.000 0.433 467 A N -0.496 122.391 122.820 0.112 0.000 2.067 467 A HA -0.164 4.155 4.320 -0.002 0.000 0.219 467 A C 2.130 179.819 177.584 0.174 0.000 1.158 467 A CA 1.197 53.289 52.037 0.092 0.000 0.661 467 A CB -0.387 18.681 19.000 0.112 0.000 0.801 467 A HN 0.339 nan 8.150 nan 0.000 0.452 468 L N -0.091 121.265 121.223 0.222 0.000 2.068 468 L HA 0.126 4.464 4.340 -0.002 0.000 0.204 468 L C 2.333 179.382 176.870 0.298 0.000 1.076 468 L CA 2.281 57.301 54.840 0.300 0.000 0.753 468 L CB -1.252 40.937 42.059 0.216 0.000 0.910 468 L HN 0.251 nan 8.230 nan 0.000 0.439 469 G N -0.630 108.315 108.800 0.242 0.000 2.475 469 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.220 469 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.220 469 G C 1.608 176.579 174.900 0.118 0.000 1.125 469 G CA 1.128 46.349 45.100 0.202 0.000 0.755 469 G HN 0.338 nan 8.290 nan 0.000 0.565 470 V N 0.194 120.096 119.914 -0.020 0.000 2.311 470 V HA -0.260 3.858 4.120 -0.002 0.000 0.256 470 V C 2.370 178.305 176.094 -0.266 0.000 1.077 470 V CA 2.071 64.210 62.300 -0.268 0.000 1.067 470 V CB -0.514 30.943 31.823 -0.610 0.000 0.659 470 V HN 0.422 nan 8.190 nan 0.000 0.451 471 F N -0.202 119.910 119.950 0.270 0.000 2.746 471 F HA 0.136 4.662 4.527 -0.002 0.000 0.297 471 F C 1.424 177.527 175.800 0.506 0.000 1.113 471 F CA 0.285 58.523 58.000 0.397 0.000 1.367 471 F CB -0.577 38.726 39.000 0.505 0.000 1.111 471 F HN 0.155 nan 8.300 nan 0.000 0.590 472 T N -1.857 112.990 114.554 0.489 0.000 2.780 472 T HA 0.236 4.585 4.350 -0.002 0.000 0.294 472 T C -1.922 172.785 174.700 0.012 0.000 0.949 472 T CA -2.052 60.259 62.100 0.352 0.000 1.074 472 T CB 1.725 70.728 68.868 0.224 0.000 0.910 472 T HN -0.204 nan 8.240 nan 0.000 0.501 473 P HA -0.065 nan 4.420 nan 0.000 0.216 473 P C 0.439 177.197 177.300 -0.904 0.000 1.154 473 P CA 0.495 63.169 63.100 -0.710 0.000 0.865 473 P CB 0.024 31.258 31.700 -0.777 0.000 0.789 474 L N -0.294 120.351 121.223 -0.963 0.000 2.278 474 L HA 0.364 4.703 4.340 -0.002 0.000 0.287 474 L C -0.278 176.385 176.870 -0.345 0.000 1.072 474 L CA 0.145 54.514 54.840 -0.785 0.000 0.819 474 L CB -0.091 41.407 42.059 -0.935 0.000 1.176 474 L HN -0.140 nan 8.230 nan 0.000 0.435 475 M N 7.422 126.893 119.600 -0.215 0.000 2.007 475 M HA 0.469 4.947 4.480 -0.002 0.000 0.285 475 M C -1.282 174.942 176.300 -0.126 0.000 0.893 475 M CA -0.517 54.759 55.300 -0.039 0.000 0.925 475 M CB 0.427 33.097 32.600 0.117 0.000 1.568 475 M HN 0.806 nan 8.290 nan 0.000 0.414 476 R N 1.596 121.982 120.500 -0.189 0.000 2.651 476 R HA 0.474 4.812 4.340 -0.002 0.000 0.278 476 R C -1.614 174.585 176.300 -0.168 0.000 1.010 476 R CA -0.863 55.011 56.100 -0.376 0.000 0.896 476 R CB 1.406 31.374 30.300 -0.554 0.000 1.211 476 R HN 0.376 nan 8.270 nan 0.000 0.456 477 D N 1.906 122.245 120.400 -0.101 0.000 2.339 477 D HA 0.150 4.788 4.640 -0.002 0.000 0.241 477 D C -1.151 175.179 176.300 0.051 0.000 1.183 477 D CA 0.153 54.208 54.000 0.091 0.000 0.859 477 D CB 0.600 41.605 40.800 0.343 0.000 1.067 477 D HN 0.586 nan 8.370 nan 0.000 0.484 478 H N 1.882 120.895 119.070 -0.096 0.000 2.679 478 H HA 0.755 5.309 4.556 -0.002 0.000 0.367 478 H C -1.480 173.850 175.328 0.003 0.000 1.162 478 H CA -0.787 55.226 56.048 -0.059 0.000 1.181 478 H CB 1.782 31.492 29.762 -0.087 0.000 1.693 478 H HN 0.366 nan 8.280 nan 0.000 0.538 479 A N 2.492 124.956 122.820 -0.592 0.000 2.455 479 A HA 0.743 5.062 4.320 -0.002 0.000 0.300 479 A C -0.758 176.346 177.584 -0.801 0.000 1.040 479 A CA -0.190 51.517 52.037 -0.550 0.000 0.697 479 A CB 1.001 19.821 19.000 -0.300 0.000 1.265 479 A HN 0.936 nan 8.150 nan 0.000 0.407 480 A N 0.866 123.034 122.820 -1.087 0.000 2.346 480 A HA 0.539 4.858 4.320 -0.002 0.000 0.252 480 A C 0.431 177.712 177.584 -0.506 0.000 1.089 480 A CA -0.096 51.276 52.037 -1.108 0.000 0.797 480 A CB 0.060 18.261 19.000 -1.332 0.000 1.047 480 A HN 0.910 nan 8.150 nan 0.000 0.494 481 E N -0.248 119.691 120.200 -0.434 0.000 2.376 481 E HA 0.358 4.706 4.350 -0.002 0.000 0.266 481 E C 1.162 177.572 176.600 -0.316 0.000 1.009 481 E CA 0.872 56.974 56.400 -0.497 0.000 0.902 481 E CB 0.020 29.197 29.700 -0.873 0.000 0.972 481 E HN 1.409 nan 8.360 nan 0.000 0.439 482 G N 3.240 111.892 108.800 -0.247 0.000 2.184 482 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.264 482 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.264 482 G C 0.459 175.273 174.900 -0.144 0.000 0.975 482 G CA 0.673 45.674 45.100 -0.166 0.000 0.642 482 G HN 0.792 nan 8.290 nan 0.000 0.536 483 T N -1.798 112.645 114.554 -0.184 0.000 2.766 483 T HA 0.480 4.829 4.350 -0.002 0.000 0.295 483 T C 0.710 175.341 174.700 -0.116 0.000 1.024 483 T CA 0.283 62.290 62.100 -0.154 0.000 1.018 483 T CB 1.175 69.915 68.868 -0.215 0.000 1.002 483 T HN 0.710 nan 8.240 nan 0.000 0.532 484 R N 0.916 121.370 120.500 -0.076 0.000 2.538 484 R HA -0.013 4.326 4.340 -0.002 0.000 0.282 484 R C -0.137 176.109 176.300 -0.090 0.000 1.009 484 R CA 0.063 56.127 56.100 -0.060 0.000 1.063 484 R CB 0.015 30.313 30.300 -0.004 0.000 0.945 484 R HN 0.717 nan 8.270 nan 0.000 0.414 485 E N 3.503 123.627 120.200 -0.128 0.000 2.498 485 E HA -0.144 4.204 4.350 -0.002 0.000 0.252 485 E C 0.119 176.601 176.600 -0.196 0.000 1.025 485 E CA 0.416 56.721 56.400 -0.158 0.000 0.938 485 E CB 0.529 30.126 29.700 -0.172 0.000 0.947 485 E HN 0.570 nan 8.360 nan 0.000 0.478 486 Q N 2.223 121.966 119.800 -0.096 0.000 2.206 486 Q HA 0.155 4.494 4.340 -0.002 0.000 0.265 486 Q C -0.614 175.401 176.000 0.025 0.000 0.866 486 Q CA -0.389 55.441 55.803 0.046 0.000 1.073 486 Q CB 0.353 29.174 28.738 0.138 0.000 1.165 486 Q HN 0.276 nan 8.270 nan 0.000 0.465 487 E N 0.146 120.236 120.200 -0.183 0.000 2.425 487 E HA 0.012 4.361 4.350 -0.002 0.000 0.258 487 E C 0.420 176.772 176.600 -0.412 0.000 1.151 487 E CA -0.017 56.200 56.400 -0.304 0.000 0.958 487 E CB 0.603 29.780 29.700 -0.871 0.000 0.968 487 E HN 0.297 nan 8.360 nan 0.000 0.451 488 C N 0.845 119.903 119.300 -0.403 0.000 2.432 488 C HA -0.101 4.357 4.460 -0.002 0.000 0.280 488 C C 1.772 176.413 174.990 -0.582 0.000 1.353 488 C CA 0.473 59.143 59.018 -0.579 0.000 1.766 488 C CB -1.187 26.315 27.740 -0.395 0.000 1.924 488 C HN 0.782 nan 8.230 nan 0.000 0.509 489 Y N -0.545 119.532 120.300 -0.370 0.000 2.462 489 Y HA 0.233 4.782 4.550 -0.002 0.000 0.293 489 Y C 1.927 177.685 175.900 -0.236 0.000 1.195 489 Y CA 0.087 58.019 58.100 -0.279 0.000 1.276 489 Y CB -0.792 37.508 38.460 -0.267 0.000 1.082 489 Y HN 0.203 nan 8.280 nan 0.000 0.514 490 Q N 0.364 119.896 119.800 -0.447 0.000 2.384 490 Q HA 0.187 4.526 4.340 -0.002 0.000 0.207 490 Q C -0.668 174.991 176.000 -0.568 0.000 0.904 490 Q CA 0.239 55.732 55.803 -0.516 0.000 0.933 490 Q CB 0.190 28.459 28.738 -0.781 0.000 1.077 490 Q HN 0.444 nan 8.270 nan 0.000 0.522 491 F N 1.288 121.138 119.950 -0.167 0.000 2.497 491 F HA 0.263 4.789 4.527 -0.002 0.000 0.331 491 F C 0.646 176.483 175.800 0.061 0.000 1.060 491 F CA -1.376 56.604 58.000 -0.033 0.000 0.989 491 F CB 0.766 39.770 39.000 0.005 0.000 1.245 491 F HN -0.211 nan 8.300 nan 0.000 0.486 492 E N -0.350 120.041 120.200 0.318 0.000 2.404 492 E HA 0.150 4.499 4.350 -0.002 0.000 0.261 492 E C -0.637 176.118 176.600 0.258 0.000 1.074 492 E CA -0.224 56.309 56.400 0.221 0.000 0.917 492 E CB -0.159 29.645 29.700 0.174 0.000 0.965 492 E HN 0.544 nan 8.360 nan 0.000 0.433 493 N N 0.611 119.419 118.700 0.179 0.000 2.714 493 N HA -0.241 4.498 4.740 -0.002 0.000 0.253 493 N C 0.383 176.029 175.510 0.226 0.000 1.024 493 N CA 0.454 53.598 53.050 0.157 0.000 0.726 493 N CB -0.969 37.584 38.487 0.110 0.000 0.908 493 N HN 0.658 nan 8.380 nan 0.000 0.542 494 I N 0.085 120.811 120.570 0.259 0.000 2.800 494 I HA -0.280 3.889 4.170 -0.002 0.000 0.266 494 I C 2.243 178.518 176.117 0.264 0.000 1.249 494 I CA 1.508 63.018 61.300 0.350 0.000 1.458 494 I CB -0.061 38.045 38.000 0.177 0.000 1.093 494 I HN 0.352 nan 8.210 nan 0.000 0.466 495 E N 0.728 121.020 120.200 0.154 0.000 2.118 495 E HA -0.301 4.048 4.350 -0.002 0.000 0.195 495 E C 1.197 177.831 176.600 0.056 0.000 0.992 495 E CA 1.691 58.146 56.400 0.093 0.000 0.804 495 E CB -0.653 29.083 29.700 0.061 0.000 0.741 495 E HN 0.545 nan 8.360 nan 0.000 0.458 496 D N 0.497 120.903 120.400 0.010 0.000 2.144 496 D HA -0.100 4.538 4.640 -0.002 0.000 0.199 496 D C 1.825 177.989 176.300 -0.227 0.000 0.984 496 D CA 0.904 54.814 54.000 -0.151 0.000 0.834 496 D CB -0.490 40.135 40.800 -0.293 0.000 0.955 496 D HN 0.247 nan 8.370 nan 0.000 0.465 497 F N 0.745 120.686 119.950 -0.015 0.000 2.146 497 F HA -0.011 4.515 4.527 -0.002 0.000 0.298 497 F C 2.539 178.307 175.800 -0.054 0.000 1.096 497 F CA 0.675 58.651 58.000 -0.041 0.000 1.275 497 F CB -0.325 38.655 39.000 -0.034 0.000 1.008 497 F HN -0.152 nan 8.300 nan 0.000 0.480 498 R N 0.408 120.988 120.500 0.134 0.000 2.091 498 R HA -0.154 4.185 4.340 -0.002 0.000 0.238 498 R C 2.253 178.568 176.300 0.024 0.000 1.136 498 R CA 1.815 57.954 56.100 0.065 0.000 0.959 498 R CB -0.367 29.974 30.300 0.069 0.000 0.856 498 R HN 0.203 nan 8.270 nan 0.000 0.437 499 S N -0.014 115.692 115.700 0.010 0.000 2.356 499 S HA -0.114 4.355 4.470 -0.002 0.000 0.223 499 S C 1.966 176.550 174.600 -0.027 0.000 1.032 499 S CA 1.432 59.631 58.200 -0.002 0.000 1.005 499 S CB -0.192 63.003 63.200 -0.009 0.000 0.867 499 S HN 0.157 nan 8.310 nan 0.000 0.449 500 V N 2.273 122.155 119.914 -0.054 0.000 2.358 500 V HA -0.110 4.008 4.120 -0.002 0.000 0.246 500 V C 2.075 178.120 176.094 -0.082 0.000 1.047 500 V CA 1.372 63.627 62.300 -0.075 0.000 1.035 500 V CB -0.686 31.087 31.823 -0.084 0.000 0.658 500 V HN 0.468 nan 8.190 nan 0.000 0.452 501 I N 0.380 120.913 120.570 -0.061 0.000 2.394 501 I HA -0.165 4.003 4.170 -0.002 0.000 0.251 501 I C 2.310 178.466 176.117 0.065 0.000 1.136 501 I CA 1.093 62.369 61.300 -0.041 0.000 1.425 501 I CB -0.621 37.301 38.000 -0.130 0.000 1.079 501 I HN 0.342 nan 8.210 nan 0.000 0.425 502 N N 1.555 120.265 118.700 0.016 0.000 2.149 502 N HA -0.158 4.581 4.740 -0.002 0.000 0.188 502 N C 1.920 177.407 175.510 -0.038 0.000 1.019 502 N CA 1.677 54.744 53.050 0.029 0.000 0.857 502 N CB -0.305 38.193 38.487 0.018 0.000 0.997 502 N HN 0.373 nan 8.380 nan 0.000 0.426 503 A N 1.020 123.724 122.820 -0.193 0.000 1.898 503 A HA -0.132 4.186 4.320 -0.002 0.000 0.216 503 A C 2.253 179.558 177.584 -0.464 0.000 1.181 503 A CA 1.592 53.275 52.037 -0.591 0.000 0.620 503 A CB -0.434 18.156 19.000 -0.683 0.000 0.819 503 A HN 0.222 nan 8.150 nan 0.000 0.442 504 R N -0.835 119.529 120.500 -0.227 0.000 2.097 504 R HA -0.194 4.144 4.340 -0.002 0.000 0.236 504 R C 1.772 178.013 176.300 -0.099 0.000 1.135 504 R CA 2.326 58.335 56.100 -0.151 0.000 0.934 504 R CB -1.224 29.046 30.300 -0.050 0.000 0.846 504 R HN 0.525 nan 8.270 nan 0.000 0.431 505 Y N 0.472 120.745 120.300 -0.045 0.000 2.224 505 Y HA -0.075 4.474 4.550 -0.002 0.000 0.289 505 Y C 2.383 178.285 175.900 0.004 0.000 1.146 505 Y CA 1.915 60.021 58.100 0.011 0.000 1.182 505 Y CB -0.166 38.311 38.460 0.028 0.000 0.983 505 Y HN 0.083 nan 8.280 nan 0.000 0.524 506 R N -0.278 120.277 120.500 0.091 0.000 2.152 506 R HA -0.133 4.206 4.340 -0.002 0.000 0.232 506 R C 1.729 178.076 176.300 0.079 0.000 1.117 506 R CA 1.254 57.403 56.100 0.081 0.000 0.981 506 R CB -0.414 29.937 30.300 0.086 0.000 0.870 506 R HN 0.368 nan 8.270 nan 0.000 0.451 507 L N -0.095 121.130 121.223 0.003 0.000 2.567 507 L HA 0.008 4.347 4.340 -0.002 0.000 0.225 507 L C 1.993 178.946 176.870 0.139 0.000 1.119 507 L CA -0.089 54.809 54.840 0.096 0.000 0.871 507 L CB 0.210 42.295 42.059 0.044 0.000 1.036 507 L HN -0.036 nan 8.230 nan 0.000 0.459 508 V N 1.138 121.089 119.914 0.062 0.000 2.332 508 V HA -0.181 3.937 4.120 -0.002 0.000 0.248 508 V C -0.214 175.916 176.094 0.061 0.000 1.055 508 V CA 2.086 64.410 62.300 0.040 0.000 1.038 508 V CB -1.184 30.603 31.823 -0.061 0.000 0.651 508 V HN 0.354 nan 8.190 nan 0.000 0.450 509 P HA -0.184 nan 4.420 nan 0.000 0.216 509 P C 1.535 178.959 177.300 0.207 0.000 1.153 509 P CA 1.454 64.634 63.100 0.134 0.000 0.848 509 P CB -0.128 31.656 31.700 0.141 0.000 0.787 510 Y N 0.665 121.025 120.300 0.101 0.000 2.133 510 Y HA -0.164 4.385 4.550 -0.002 0.000 0.287 510 Y C 2.035 178.015 175.900 0.133 0.000 1.134 510 Y CA 1.474 59.627 58.100 0.089 0.000 1.133 510 Y CB -1.184 37.266 38.460 -0.016 0.000 0.987 510 Y HN -0.236 nan 8.280 nan 0.000 0.502 511 L N -1.102 120.099 121.223 -0.037 0.000 2.012 511 L HA -0.251 4.087 4.340 -0.002 0.000 0.210 511 L C 2.376 179.198 176.870 -0.080 0.000 1.073 511 L CA 1.920 56.752 54.840 -0.012 0.000 0.748 511 L CB -1.091 41.161 42.059 0.323 0.000 0.891 511 L HN 0.295 nan 8.230 nan 0.000 0.431 512 Y N 0.440 120.455 120.300 -0.476 0.000 2.128 512 Y HA -0.328 4.221 4.550 -0.002 0.000 0.284 512 Y C 3.035 178.752 175.900 -0.305 0.000 1.154 512 Y CA 1.693 59.306 58.100 -0.812 0.000 1.149 512 Y CB -0.447 37.597 38.460 -0.693 0.000 0.976 512 Y HN 0.118 nan 8.280 nan 0.000 0.505 513 S N -0.134 115.526 115.700 -0.067 0.000 2.368 513 S HA -0.250 4.219 4.470 -0.002 0.000 0.226 513 S C 1.989 176.512 174.600 -0.129 0.000 1.044 513 S CA 1.869 60.063 58.200 -0.010 0.000 1.062 513 S CB -0.423 62.923 63.200 0.244 0.000 0.931 513 S HN 0.594 nan 8.310 nan 0.000 0.440 514 E N -0.194 119.910 120.200 -0.159 0.000 2.110 514 E HA -0.112 4.236 4.350 -0.002 0.000 0.193 514 E C 1.719 178.313 176.600 -0.010 0.000 0.988 514 E CA 1.074 57.390 56.400 -0.141 0.000 0.804 514 E CB -0.674 28.804 29.700 -0.370 0.000 0.745 514 E HN 0.810 nan 8.360 nan 0.000 0.458 515 Y N 0.944 121.225 120.300 -0.030 0.000 2.097 515 Y HA -0.268 4.280 4.550 -0.002 0.000 0.282 515 Y C 2.307 178.029 175.900 -0.298 0.000 1.152 515 Y CA 1.832 59.909 58.100 -0.039 0.000 1.136 515 Y CB -0.063 38.365 38.460 -0.053 0.000 0.975 515 Y HN -0.054 nan 8.280 nan 0.000 0.498 516 M N 0.442 119.840 119.600 -0.338 0.000 2.067 516 M HA -0.234 4.244 4.480 -0.002 0.000 0.260 516 M C 2.008 177.947 176.300 -0.602 0.000 1.069 516 M CA 1.872 56.774 55.300 -0.663 0.000 1.117 516 M CB -1.199 30.613 32.600 -1.314 0.000 1.334 516 M HN 0.219 nan 8.290 nan 0.000 0.407 517 K N 0.334 120.450 120.400 -0.474 0.000 2.044 517 K HA -0.140 4.179 4.320 -0.002 0.000 0.210 517 K C 2.135 178.618 176.600 -0.195 0.000 1.049 517 K CA 1.822 57.966 56.287 -0.240 0.000 0.927 517 K CB -0.464 31.984 32.500 -0.086 0.000 0.713 517 K HN 0.352 nan 8.250 nan 0.000 0.443 518 A N 1.313 124.013 122.820 -0.200 0.000 1.877 518 A HA -0.138 4.181 4.320 -0.002 0.000 0.216 518 A C 2.377 179.812 177.584 -0.248 0.000 1.186 518 A CA 1.981 53.910 52.037 -0.180 0.000 0.620 518 A CB -0.807 18.104 19.000 -0.147 0.000 0.822 518 A HN 0.357 nan 8.150 nan 0.000 0.443 519 A N -0.455 122.142 122.820 -0.371 0.000 1.929 519 A HA 0.084 4.402 4.320 -0.002 0.000 0.216 519 A C 2.065 179.482 177.584 -0.278 0.000 1.176 519 A CA 1.278 53.101 52.037 -0.356 0.000 0.628 519 A CB -0.530 18.215 19.000 -0.424 0.000 0.816 519 A HN 0.459 nan 8.150 nan 0.000 0.444 520 L N -0.314 120.735 121.223 -0.291 0.000 2.376 520 L HA -0.051 4.287 4.340 -0.002 0.000 0.219 520 L C 1.026 177.812 176.870 -0.140 0.000 1.133 520 L CA 0.639 55.347 54.840 -0.220 0.000 0.816 520 L CB -0.303 41.636 42.059 -0.199 0.000 0.933 520 L HN 0.368 nan 8.230 nan 0.000 0.449 521 N N -0.658 117.959 118.700 -0.138 0.000 2.234 521 N HA 0.011 4.750 4.740 -0.002 0.000 0.227 521 N C -0.505 174.936 175.510 -0.114 0.000 1.151 521 N CA 0.083 53.069 53.050 -0.105 0.000 0.865 521 N CB 0.522 38.961 38.487 -0.080 0.000 1.066 521 N HN 0.066 nan 8.380 nan 0.000 0.515 522 D N 1.202 121.521 120.400 -0.136 0.000 2.708 522 D HA -0.184 4.455 4.640 -0.002 0.000 0.236 522 D C -0.261 175.974 176.300 -0.108 0.000 1.146 522 D CA 1.317 55.234 54.000 -0.139 0.000 0.662 522 D CB -0.668 40.044 40.800 -0.147 0.000 1.059 522 D HN 0.363 nan 8.370 nan 0.000 0.428 523 D N -0.951 119.397 120.400 -0.087 0.000 2.506 523 D HA 0.523 5.161 4.640 -0.002 0.000 0.254 523 D C 0.385 176.698 176.300 0.022 0.000 1.089 523 D CA -0.515 53.475 54.000 -0.016 0.000 1.050 523 D CB 1.005 41.804 40.800 -0.003 0.000 1.221 523 D HN -0.079 nan 8.370 nan 0.000 0.589 524 M N 1.350 121.026 119.600 0.127 0.000 2.318 524 M HA 0.175 4.654 4.480 -0.002 0.000 0.347 524 M C 0.198 176.549 176.300 0.085 0.000 1.175 524 M CA -0.591 54.788 55.300 0.132 0.000 1.075 524 M CB 1.911 34.641 32.600 0.217 0.000 1.614 524 M HN 0.499 nan 8.290 nan 0.000 0.456 525 Y N 1.899 122.150 120.300 -0.082 0.000 2.262 525 Y HA 0.225 4.773 4.550 -0.002 0.000 0.295 525 Y C -0.207 175.558 175.900 -0.225 0.000 1.121 525 Y CA 0.965 58.955 58.100 -0.184 0.000 1.144 525 Y CB 0.582 38.903 38.460 -0.231 0.000 1.043 525 Y HN 0.428 nan 8.280 nan 0.000 0.528 526 F N 2.185 122.231 119.950 0.161 0.000 2.421 526 F HA 0.459 4.985 4.527 -0.002 0.000 0.337 526 F C -0.520 175.245 175.800 -0.058 0.000 1.105 526 F CA -0.911 57.103 58.000 0.022 0.000 1.049 526 F CB 1.497 40.559 39.000 0.103 0.000 1.139 526 F HN -0.208 nan 8.300 nan 0.000 0.479 527 K N 3.745 124.193 120.400 0.080 0.000 2.371 527 K HA 0.508 4.826 4.320 -0.002 0.000 0.251 527 K C -2.899 173.549 176.600 -0.253 0.000 0.934 527 K CA -2.142 54.041 56.287 -0.173 0.000 0.798 527 K CB 1.952 34.332 32.500 -0.200 0.000 1.204 527 K HN 0.186 nan 8.250 nan 0.000 0.427 528 P HA 0.043 nan 4.420 nan 0.000 0.271 528 P C 0.411 177.607 177.300 -0.174 0.000 1.218 528 P CA -0.416 62.470 63.100 -0.358 0.000 0.780 528 P CB 0.509 31.888 31.700 -0.535 0.000 0.901 529 L N 2.743 123.969 121.223 0.005 0.000 2.043 529 L HA -0.174 4.164 4.340 -0.002 0.000 0.212 529 L C 2.555 179.543 176.870 0.197 0.000 1.075 529 L CA 2.564 57.496 54.840 0.155 0.000 0.752 529 L CB -1.669 40.521 42.059 0.218 0.000 0.891 529 L HN 0.589 nan 8.230 nan 0.000 0.432 530 G N -1.492 107.423 108.800 0.192 0.000 2.469 530 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.220 530 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.220 530 G C 1.431 176.500 174.900 0.282 0.000 1.136 530 G CA 0.643 45.906 45.100 0.272 0.000 0.759 530 G HN 0.280 nan 8.290 nan 0.000 0.562 531 F N 0.412 120.271 119.950 -0.151 0.000 2.234 531 F HA 0.024 4.550 4.527 -0.002 0.000 0.299 531 F C 2.676 178.256 175.800 -0.366 0.000 1.087 531 F CA 0.088 57.898 58.000 -0.316 0.000 1.340 531 F CB -0.491 38.164 39.000 -0.574 0.000 1.031 531 F HN 0.030 nan 8.300 nan 0.000 0.500 532 V N -2.562 117.249 119.914 -0.171 0.000 2.825 532 V HA -0.114 4.004 4.120 -0.002 0.000 0.246 532 V C -0.112 175.652 176.094 -0.550 0.000 1.068 532 V CA 0.822 62.849 62.300 -0.455 0.000 1.088 532 V CB -0.490 30.927 31.823 -0.677 0.000 0.733 532 V HN 0.153 nan 8.190 nan 0.000 0.468 533 Y N -0.103 120.230 120.300 0.056 0.000 2.638 533 Y HA 0.398 4.947 4.550 -0.002 0.000 0.367 533 Y C -1.932 174.016 175.900 0.079 0.000 1.001 533 Y CA -2.705 55.434 58.100 0.066 0.000 1.133 533 Y CB 0.164 38.670 38.460 0.077 0.000 1.199 533 Y HN 0.228 nan 8.280 nan 0.000 0.642 534 P HA -0.099 nan 4.420 nan 0.000 0.218 534 P C 0.542 177.916 177.300 0.123 0.000 1.149 534 P CA 1.507 64.685 63.100 0.129 0.000 0.817 534 P CB 0.475 32.224 31.700 0.082 0.000 0.785 535 D N -1.249 119.224 120.400 0.122 0.000 2.328 535 D HA -0.004 4.635 4.640 -0.002 0.000 0.221 535 D C 0.108 176.469 176.300 0.101 0.000 1.072 535 D CA 0.527 54.586 54.000 0.098 0.000 0.850 535 D CB -0.288 40.563 40.800 0.084 0.000 0.922 535 D HN 0.168 nan 8.370 nan 0.000 0.516 536 D N 1.323 121.802 120.400 0.131 0.000 2.467 536 D HA 0.039 4.678 4.640 -0.002 0.000 0.220 536 D C 1.193 177.532 176.300 0.064 0.000 1.103 536 D CA -0.398 53.667 54.000 0.108 0.000 0.886 536 D CB 0.818 41.707 40.800 0.148 0.000 1.025 536 D HN -0.313 nan 8.370 nan 0.000 0.514 537 K N 2.977 123.392 120.400 0.026 0.000 2.160 537 K HA -0.203 4.116 4.320 -0.002 0.000 0.206 537 K C 1.533 178.098 176.600 -0.058 0.000 1.047 537 K CA 1.074 57.358 56.287 -0.004 0.000 0.930 537 K CB -0.094 32.396 32.500 -0.015 0.000 0.720 537 K HN 0.454 nan 8.250 nan 0.000 0.450 538 M N 0.395 119.916 119.600 -0.132 0.000 2.248 538 M HA 0.045 4.524 4.480 -0.002 0.000 0.265 538 M C 2.035 178.167 176.300 -0.280 0.000 1.079 538 M CA 1.476 56.589 55.300 -0.312 0.000 1.150 538 M CB -0.237 31.988 32.600 -0.627 0.000 1.366 538 M HN 0.057 nan 8.290 nan 0.000 0.433 539 A N 1.110 123.856 122.820 -0.123 0.000 1.908 539 A HA -0.133 4.186 4.320 -0.002 0.000 0.218 539 A C 2.173 179.812 177.584 0.091 0.000 1.181 539 A CA 1.981 54.062 52.037 0.073 0.000 0.627 539 A CB -1.558 17.573 19.000 0.219 0.000 0.818 539 A HN 0.828 nan 8.150 nan 0.000 0.445 540 I N -3.714 116.909 120.570 0.089 0.000 2.567 540 I HA -0.151 4.018 4.170 -0.002 0.000 0.257 540 I C 1.767 177.929 176.117 0.075 0.000 1.184 540 I CA 1.388 62.764 61.300 0.125 0.000 1.451 540 I CB -0.264 37.815 38.000 0.131 0.000 1.089 540 I HN 0.130 nan 8.210 nan 0.000 0.441 541 R N 1.179 121.683 120.500 0.007 0.000 2.312 541 R HA 0.317 4.656 4.340 -0.002 0.000 0.205 541 R C 0.404 176.693 176.300 -0.020 0.000 0.904 541 R CA -0.052 56.035 56.100 -0.022 0.000 1.052 541 R CB 0.254 30.523 30.300 -0.053 0.000 1.014 541 R HN 0.223 nan 8.270 nan 0.000 0.503 542 V N 2.790 122.701 119.914 -0.005 0.000 2.540 542 V HA -0.049 4.070 4.120 -0.002 0.000 0.297 542 V C 1.129 177.235 176.094 0.019 0.000 1.024 542 V CA 0.953 63.261 62.300 0.013 0.000 1.105 542 V CB 0.772 32.627 31.823 0.053 0.000 0.938 542 V HN 0.297 nan 8.190 nan 0.000 0.482 543 E N 2.164 122.369 120.200 0.008 0.000 2.601 543 E HA 0.047 4.395 4.350 -0.002 0.000 0.219 543 E C 0.113 176.696 176.600 -0.029 0.000 0.964 543 E CA 0.245 56.638 56.400 -0.011 0.000 1.050 543 E CB 0.561 30.248 29.700 -0.021 0.000 1.068 543 E HN 0.952 nan 8.360 nan 0.000 0.496 544 D N 0.408 120.810 120.400 0.003 0.000 2.501 544 D HA 0.046 4.685 4.640 -0.002 0.000 0.224 544 D C 0.118 176.447 176.300 0.049 0.000 1.202 544 D CA -0.084 53.916 54.000 0.001 0.000 0.829 544 D CB 0.164 41.007 40.800 0.071 0.000 1.023 544 D HN -0.028 nan 8.370 nan 0.000 0.499 545 Q N -0.078 119.739 119.800 0.029 0.000 2.423 545 Q HA 0.704 5.043 4.340 -0.002 0.000 0.278 545 Q C -1.001 175.000 176.000 0.002 0.000 1.097 545 Q CA -0.844 54.978 55.803 0.032 0.000 0.809 545 Q CB 3.096 31.856 28.738 0.038 0.000 1.391 545 Q HN 0.045 nan 8.270 nan 0.000 0.428 546 L N 1.507 122.733 121.223 0.004 0.000 2.422 546 L HA 0.542 4.881 4.340 -0.002 0.000 0.264 546 L C -0.903 176.020 176.870 0.087 0.000 0.984 546 L CA -1.118 53.732 54.840 0.016 0.000 0.819 546 L CB 1.902 43.924 42.059 -0.061 0.000 1.330 546 L HN 0.457 nan 8.230 nan 0.000 0.410 547 M N 3.591 123.240 119.600 0.082 0.000 2.250 547 M HA 0.424 4.903 4.480 -0.002 0.000 0.344 547 M C -0.543 175.807 176.300 0.083 0.000 1.150 547 M CA -0.112 55.231 55.300 0.072 0.000 1.147 547 M CB 1.121 33.727 32.600 0.011 0.000 1.498 547 M HN 0.448 nan 8.290 nan 0.000 0.461 548 L N 1.265 122.494 121.223 0.009 0.000 2.365 548 L HA 0.676 5.014 4.340 -0.002 0.000 0.273 548 L C 0.814 177.599 176.870 -0.143 0.000 1.000 548 L CA 0.059 54.785 54.840 -0.190 0.000 0.819 548 L CB 1.650 43.555 42.059 -0.257 0.000 1.284 548 L HN 0.946 nan 8.230 nan 0.000 0.418 549 G N 3.800 112.447 108.800 -0.255 0.000 2.661 549 G HA2 -0.383 3.576 3.960 -0.002 0.000 0.327 549 G HA3 -0.383 3.576 3.960 -0.002 0.000 0.327 549 G C 0.444 175.352 174.900 0.014 0.000 1.320 549 G CA 0.697 45.740 45.100 -0.094 0.000 0.997 549 G HN 0.792 nan 8.290 nan 0.000 0.543 550 N N 0.927 119.688 118.700 0.102 0.000 2.200 550 N HA 0.217 4.955 4.740 -0.002 0.000 0.224 550 N C 1.143 176.728 175.510 0.126 0.000 1.179 550 N CA 0.633 53.739 53.050 0.094 0.000 0.877 550 N CB 1.176 39.722 38.487 0.099 0.000 1.072 550 N HN 0.549 nan 8.380 nan 0.000 0.519 551 E N 0.433 120.733 120.200 0.167 0.000 2.354 551 E HA 0.268 4.616 4.350 -0.002 0.000 0.203 551 E C 0.848 177.509 176.600 0.102 0.000 0.841 551 E CA 0.306 56.789 56.400 0.138 0.000 1.046 551 E CB 0.980 30.749 29.700 0.115 0.000 1.040 551 E HN 0.362 nan 8.360 nan 0.000 0.504 552 I N -2.728 117.911 120.570 0.116 0.000 3.206 552 I HA 0.591 4.759 4.170 -0.002 0.000 0.313 552 I C -0.886 175.301 176.117 0.118 0.000 1.103 552 I CA -1.386 59.981 61.300 0.113 0.000 0.985 552 I CB 2.344 40.395 38.000 0.085 0.000 1.240 552 I HN -0.072 nan 8.210 nan 0.000 0.464 553 M N 4.037 123.729 119.600 0.154 0.000 2.518 553 M HA 0.656 5.135 4.480 -0.002 0.000 0.300 553 M C -1.694 174.696 176.300 0.149 0.000 1.175 553 M CA -0.783 54.599 55.300 0.137 0.000 0.890 553 M CB 2.541 35.215 32.600 0.124 0.000 1.710 553 M HN 0.759 nan 8.290 nan 0.000 0.453 554 I N 1.159 121.756 120.570 0.044 0.000 2.797 554 I HA 0.994 5.163 4.170 -0.002 0.000 0.307 554 I C -0.988 175.196 176.117 0.112 0.000 1.033 554 I CA -0.806 60.479 61.300 -0.026 0.000 1.071 554 I CB 2.337 40.085 38.000 -0.419 0.000 1.255 554 I HN 0.774 nan 8.210 nan 0.000 0.445 555 A N 3.965 126.905 122.820 0.200 0.000 2.969 555 A HA 0.643 4.961 4.320 -0.002 0.000 0.303 555 A C -2.936 174.795 177.584 0.245 0.000 1.198 555 A CA -0.927 51.242 52.037 0.220 0.000 0.819 555 A CB -0.160 18.991 19.000 0.252 0.000 1.385 555 A HN 0.560 nan 8.150 nan 0.000 0.479 556 P HA 0.355 nan 4.420 nan 0.000 0.274 556 P C 0.002 177.467 177.300 0.275 0.000 1.231 556 P CA -0.205 63.054 63.100 0.265 0.000 0.790 556 P CB 0.972 32.825 31.700 0.255 0.000 0.951 557 V N 3.190 123.225 119.914 0.203 0.000 2.508 557 V HA 0.041 4.160 4.120 -0.002 0.000 0.281 557 V C 0.452 176.696 176.094 0.249 0.000 1.041 557 V CA 0.376 62.751 62.300 0.125 0.000 1.016 557 V CB -0.509 31.358 31.823 0.073 0.000 0.984 557 V HN 0.625 nan 8.190 nan 0.000 0.478 558 Y N 1.267 121.680 120.300 0.187 0.000 2.707 558 Y HA 0.627 5.176 4.550 -0.003 0.000 0.249 558 Y C 0.241 176.358 175.900 0.362 0.000 1.166 558 Y CA -0.874 57.394 58.100 0.280 0.000 1.184 558 Y CB 0.043 38.598 38.460 0.157 0.000 1.240 558 Y HN 0.529 nan 8.280 nan 0.000 0.547 559 E N 1.868 122.031 120.200 -0.062 0.000 2.187 559 E HA 0.222 4.571 4.350 -0.002 0.000 0.268 559 E C -1.058 175.072 176.600 -0.783 0.000 0.896 559 E CA -1.041 55.169 56.400 -0.318 0.000 0.766 559 E CB 1.987 31.495 29.700 -0.320 0.000 1.142 559 E HN 0.328 nan 8.360 nan 0.000 0.408 560 Q N 2.380 121.269 119.800 -1.519 0.000 2.392 560 Q HA -0.012 4.326 4.340 -0.002 0.000 0.262 560 Q C -0.066 175.562 176.000 -0.619 0.000 1.003 560 Q CA 0.280 55.112 55.803 -1.619 0.000 0.888 560 Q CB 0.348 28.105 28.738 -1.634 0.000 1.260 560 Q HN 0.555 nan 8.270 nan 0.000 0.435 561 N N -0.577 117.917 118.700 -0.344 0.000 2.929 561 N HA -0.229 4.510 4.740 -0.002 0.000 0.234 561 N C -0.842 174.595 175.510 -0.121 0.000 0.908 561 N CA 1.190 54.142 53.050 -0.164 0.000 0.993 561 N CB -1.593 36.807 38.487 -0.145 0.000 1.075 561 N HN 0.657 nan 8.380 nan 0.000 0.603 562 A N 0.572 123.298 122.820 -0.155 0.000 2.483 562 A HA 0.406 4.724 4.320 -0.002 0.000 0.238 562 A C 1.144 178.712 177.584 -0.026 0.000 1.070 562 A CA 0.411 52.397 52.037 -0.085 0.000 0.770 562 A CB 0.281 19.210 19.000 -0.119 0.000 1.008 562 A HN 0.317 nan 8.150 nan 0.000 0.497 563 R N 0.507 121.019 120.500 0.020 0.000 2.543 563 R HA 0.384 4.723 4.340 -0.002 0.000 0.323 563 R C 0.614 176.938 176.300 0.040 0.000 1.002 563 R CA 0.669 56.791 56.100 0.038 0.000 1.106 563 R CB 0.879 31.209 30.300 0.050 0.000 1.280 563 R HN 1.038 nan 8.270 nan 0.000 0.549 564 G N 0.188 108.974 108.800 -0.024 0.000 2.341 564 G HA2 0.372 4.331 3.960 -0.002 0.000 0.299 564 G HA3 0.372 4.331 3.960 -0.002 0.000 0.299 564 G C -1.726 172.888 174.900 -0.477 0.000 1.274 564 G CA -1.002 43.922 45.100 -0.293 0.000 0.853 564 G HN 0.173 nan 8.290 nan 0.000 0.493 565 R N -1.811 118.138 120.500 -0.917 0.000 2.712 565 R HA 0.561 4.899 4.340 -0.002 0.000 0.272 565 R C -1.706 174.218 176.300 -0.627 0.000 1.032 565 R CA -1.106 54.639 56.100 -0.591 0.000 0.874 565 R CB 0.608 30.765 30.300 -0.239 0.000 1.256 565 R HN 0.488 nan 8.270 nan 0.000 0.468 566 Y N 0.612 120.878 120.300 -0.056 0.000 2.346 566 Y HA 0.435 4.983 4.550 -0.003 0.000 0.330 566 Y C 0.769 176.668 175.900 -0.001 0.000 1.178 566 Y CA -0.080 58.042 58.100 0.037 0.000 1.331 566 Y CB 1.482 40.007 38.460 0.108 0.000 1.253 566 Y HN 0.512 nan 8.280 nan 0.000 0.529 567 V N 0.393 120.393 119.914 0.143 0.000 3.078 567 V HA 0.581 4.700 4.120 -0.002 0.000 0.311 567 V C -1.860 174.283 176.094 0.082 0.000 1.138 567 V CA -1.338 60.991 62.300 0.048 0.000 1.007 567 V CB 2.084 33.818 31.823 -0.148 0.000 1.045 567 V HN 0.620 nan 8.190 nan 0.000 0.432 568 Y N 3.333 123.578 120.300 -0.091 0.000 2.328 568 Y HA 0.769 5.318 4.550 -0.002 0.000 0.336 568 Y C -0.950 174.839 175.900 -0.186 0.000 0.960 568 Y CA -1.149 56.886 58.100 -0.108 0.000 1.134 568 Y CB 1.681 40.087 38.460 -0.089 0.000 1.166 568 Y HN 0.771 nan 8.280 nan 0.000 0.464 569 L N 9.228 129.945 121.223 -0.845 0.000 2.280 569 L HA 0.390 4.729 4.340 -0.002 0.000 0.287 569 L C -2.055 174.209 176.870 -1.010 0.000 1.023 569 L CA -1.899 52.494 54.840 -0.746 0.000 0.819 569 L CB 1.679 43.482 42.059 -0.426 0.000 1.212 569 L HN 0.560 nan 8.230 nan 0.000 0.420 570 P HA -0.032 nan 4.420 nan 0.000 0.241 570 P C -0.313 176.658 177.300 -0.548 0.000 1.191 570 P CA 0.700 63.324 63.100 -0.792 0.000 0.771 570 P CB 0.387 31.288 31.700 -1.331 0.000 0.929 571 E N -2.072 117.881 120.200 -0.413 0.000 2.437 571 E HA 0.247 4.596 4.350 -0.002 0.000 0.280 571 E C -1.009 175.511 176.600 -0.132 0.000 1.044 571 E CA -1.097 55.192 56.400 -0.185 0.000 0.826 571 E CB 0.729 30.392 29.700 -0.061 0.000 1.358 571 E HN -0.173 nan 8.360 nan 0.000 0.459 572 E N 1.218 121.382 120.200 -0.061 0.000 2.481 572 E HA 0.046 4.395 4.350 -0.002 0.000 0.263 572 E C -0.850 175.785 176.600 0.058 0.000 0.992 572 E CA 0.745 57.146 56.400 0.003 0.000 0.938 572 E CB 0.531 30.246 29.700 0.025 0.000 0.933 572 E HN 0.381 nan 8.360 nan 0.000 0.453 573 M N 2.868 122.558 119.600 0.150 0.000 2.520 573 M HA 0.277 4.755 4.480 -0.002 0.000 0.280 573 M C -1.050 175.443 176.300 0.321 0.000 1.232 573 M CA -0.795 54.668 55.300 0.272 0.000 0.892 573 M CB 2.433 35.161 32.600 0.214 0.000 1.728 573 M HN 0.250 nan 8.290 nan 0.000 0.475 574 K N 1.787 122.373 120.400 0.309 0.000 2.284 574 K HA 0.285 4.604 4.320 -0.002 0.000 0.287 574 K C -1.014 175.695 176.600 0.181 0.000 1.081 574 K CA -0.294 56.065 56.287 0.120 0.000 0.910 574 K CB 0.634 33.062 32.500 -0.121 0.000 1.088 574 K HN 0.393 nan 8.250 nan 0.000 0.478 575 F N 5.913 125.852 119.950 -0.019 0.000 2.494 575 F HA 0.130 4.656 4.527 -0.002 0.000 0.369 575 F C -0.320 175.299 175.800 -0.303 0.000 1.098 575 F CA -0.857 56.981 58.000 -0.270 0.000 1.154 575 F CB 0.094 38.992 39.000 -0.171 0.000 1.103 575 F HN 0.291 nan 8.300 nan 0.000 0.549 576 I N 6.675 126.972 120.570 -0.454 0.000 2.441 576 I HA 0.367 4.535 4.170 -0.002 0.000 0.295 576 I C -0.427 175.333 176.117 -0.595 0.000 0.994 576 I CA -0.886 60.127 61.300 -0.479 0.000 1.144 576 I CB 1.763 39.603 38.000 -0.267 0.000 1.314 576 I HN 0.490 nan 8.210 nan 0.000 0.445 577 K N 5.433 125.492 120.400 -0.569 0.000 2.443 577 K HA 0.460 4.778 4.320 -0.002 0.000 0.252 577 K C -1.246 175.185 176.600 -0.281 0.000 0.933 577 K CA -0.592 55.476 56.287 -0.366 0.000 0.792 577 K CB 2.245 34.496 32.500 -0.414 0.000 1.185 577 K HN 0.177 nan 8.250 nan 0.000 0.425 578 F N 3.753 123.630 119.950 -0.121 0.000 2.466 578 F HA 0.143 4.669 4.527 -0.002 0.000 0.363 578 F C 0.666 176.418 175.800 -0.080 0.000 1.109 578 F CA -0.126 57.825 58.000 -0.082 0.000 1.161 578 F CB 0.395 39.368 39.000 -0.045 0.000 1.117 578 F HN 0.205 nan 8.300 nan 0.000 0.539 579 M N 5.846 125.457 119.600 0.019 0.000 2.247 579 M HA 0.207 4.686 4.480 -0.002 0.000 0.326 579 M C -1.364 174.954 176.300 0.030 0.000 1.134 579 M CA -2.521 52.776 55.300 -0.004 0.000 1.136 579 M CB 0.488 33.056 32.600 -0.053 0.000 1.454 579 M HN 0.187 nan 8.290 nan 0.000 0.467 580 P HA -0.106 nan 4.420 nan 0.000 0.223 580 P C 0.480 177.787 177.300 0.012 0.000 1.151 580 P CA 1.066 64.172 63.100 0.010 0.000 0.787 580 P CB -0.080 31.616 31.700 -0.006 0.000 0.788 581 D N -1.283 119.119 120.400 0.003 0.000 2.371 581 D HA 0.024 4.663 4.640 -0.002 0.000 0.221 581 D C 1.526 177.830 176.300 0.008 0.000 0.986 581 D CA 1.023 55.024 54.000 0.001 0.000 0.899 581 D CB -0.903 39.890 40.800 -0.011 0.000 0.902 581 D HN 0.263 nan 8.370 nan 0.000 0.530 582 G N -0.253 108.562 108.800 0.024 0.000 2.218 582 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.216 582 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.216 582 G C 0.435 175.348 174.900 0.022 0.000 0.994 582 G CA 0.313 45.440 45.100 0.043 0.000 0.637 582 G HN 0.827 nan 8.290 nan 0.000 0.505 583 S N -0.106 115.580 115.700 -0.023 0.000 2.645 583 S HA 0.758 5.227 4.470 -0.002 0.000 0.266 583 S C 0.119 174.629 174.600 -0.149 0.000 1.258 583 S CA -0.384 57.771 58.200 -0.075 0.000 0.990 583 S CB 1.511 64.664 63.200 -0.077 0.000 0.967 583 S HN 0.715 nan 8.310 nan 0.000 0.556 584 I N 2.074 122.508 120.570 -0.227 0.000 2.439 584 I HA 0.284 4.453 4.170 -0.002 0.000 0.285 584 I C 0.118 176.051 176.117 -0.306 0.000 1.021 584 I CA -0.560 60.511 61.300 -0.381 0.000 1.091 584 I CB 2.000 39.685 38.000 -0.525 0.000 1.242 584 I HN 0.832 nan 8.210 nan 0.000 0.439 585 S N 5.088 120.599 115.700 -0.315 0.000 2.586 585 S HA 0.572 5.041 4.470 -0.002 0.000 0.274 585 S C -0.460 173.941 174.600 -0.331 0.000 1.281 585 S CA -0.597 57.433 58.200 -0.282 0.000 1.035 585 S CB 1.489 64.529 63.200 -0.267 0.000 0.962 585 S HN 0.618 nan 8.310 nan 0.000 0.512 586 E N 0.566 120.611 120.200 -0.259 0.000 2.314 586 E HA 0.509 4.858 4.350 -0.002 0.000 0.272 586 E C -1.276 175.223 176.600 -0.168 0.000 0.884 586 E CA -0.665 55.592 56.400 -0.239 0.000 0.753 586 E CB 2.206 31.781 29.700 -0.209 0.000 1.213 586 E HN 0.812 nan 8.360 nan 0.000 0.432 587 E N 2.164 122.296 120.200 -0.114 0.000 2.307 587 E HA 0.217 4.566 4.350 -0.002 0.000 0.280 587 E C -1.429 175.192 176.600 0.035 0.000 0.900 587 E CA -0.584 55.803 56.400 -0.022 0.000 0.790 587 E CB 1.653 31.375 29.700 0.036 0.000 1.261 587 E HN 0.251 nan 8.360 nan 0.000 0.405 588 V N 5.364 125.286 119.914 0.014 0.000 2.521 588 V HA 0.223 4.342 4.120 -0.002 0.000 0.286 588 V C 0.263 176.387 176.094 0.051 0.000 1.034 588 V CA 0.134 62.465 62.300 0.052 0.000 1.045 588 V CB 0.359 32.215 31.823 0.055 0.000 0.974 588 V HN 0.589 nan 8.190 nan 0.000 0.480 589 L N 4.449 125.698 121.223 0.044 0.000 2.362 589 L HA 0.566 4.904 4.340 -0.002 0.000 0.271 589 L C 0.207 177.072 176.870 -0.009 0.000 1.002 589 L CA -0.566 54.216 54.840 -0.096 0.000 0.818 589 L CB 2.332 44.174 42.059 -0.361 0.000 1.298 589 L HN 0.624 nan 8.230 nan 0.000 0.420 590 E N 1.542 121.785 120.200 0.071 0.000 2.312 590 E HA 0.164 4.512 4.350 -0.002 0.000 0.259 590 E C -0.514 176.157 176.600 0.117 0.000 1.122 590 E CA -0.789 55.672 56.400 0.102 0.000 0.922 590 E CB 1.219 30.979 29.700 0.100 0.000 1.109 590 E HN 0.323 nan 8.360 nan 0.000 0.442 591 K N 0.675 121.073 120.400 -0.004 0.000 2.511 591 K HA 0.133 4.452 4.320 -0.002 0.000 0.280 591 K C -0.061 176.464 176.600 -0.124 0.000 1.008 591 K CA 0.835 57.050 56.287 -0.121 0.000 1.050 591 K CB -0.111 32.316 32.500 -0.122 0.000 0.889 591 K HN 0.676 nan 8.250 nan 0.000 0.484 592 G N 1.278 109.897 108.800 -0.301 0.000 2.346 592 G HA2 -0.051 3.907 3.960 -0.002 0.000 0.294 592 G HA3 -0.051 3.907 3.960 -0.002 0.000 0.294 592 G C -1.378 173.332 174.900 -0.316 0.000 1.294 592 G CA -0.673 44.277 45.100 -0.250 0.000 0.962 592 G HN 0.499 nan 8.290 nan 0.000 0.508 593 V N 2.221 122.015 119.914 -0.201 0.000 2.555 593 V HA 0.537 4.655 4.120 -0.002 0.000 0.286 593 V C 0.130 175.968 176.094 -0.428 0.000 1.044 593 V CA -0.021 62.206 62.300 -0.122 0.000 1.026 593 V CB 0.923 32.747 31.823 0.001 0.000 0.981 593 V HN 0.721 nan 8.190 nan 0.000 0.480 594 H N 3.119 122.228 119.070 0.065 0.000 2.961 594 H HA 0.330 4.885 4.556 -0.002 0.000 0.371 594 H C -1.521 173.882 175.328 0.124 0.000 1.190 594 H CA -0.550 55.538 56.048 0.066 0.000 1.138 594 H CB 2.264 32.006 29.762 -0.033 0.000 1.816 594 H HN 0.627 nan 8.280 nan 0.000 0.551 595 Y N 2.412 122.784 120.300 0.119 0.000 2.331 595 Y HA 0.372 4.920 4.550 -0.002 0.000 0.338 595 Y C -0.503 175.369 175.900 -0.047 0.000 0.976 595 Y CA -0.710 57.358 58.100 -0.054 0.000 1.137 595 Y CB 0.748 39.102 38.460 -0.177 0.000 1.172 595 Y HN 0.379 nan 8.280 nan 0.000 0.478 596 V N 2.470 122.081 119.914 -0.505 0.000 2.483 596 V HA 0.477 4.596 4.120 -0.002 0.000 0.295 596 V C -0.594 175.316 176.094 -0.306 0.000 1.035 596 V CA -0.995 61.104 62.300 -0.334 0.000 0.896 596 V CB 1.657 33.101 31.823 -0.632 0.000 0.986 596 V HN 0.662 nan 8.190 nan 0.000 0.447 597 D N 3.332 123.751 120.400 0.032 0.000 2.317 597 D HA 0.446 5.085 4.640 -0.002 0.000 0.252 597 D C -0.473 175.894 176.300 0.112 0.000 1.174 597 D CA 0.219 54.261 54.000 0.070 0.000 0.866 597 D CB 1.799 42.673 40.800 0.123 0.000 1.127 597 D HN 0.513 nan 8.370 nan 0.000 0.467 598 V N 2.298 122.242 119.914 0.049 0.000 2.398 598 V HA 0.434 4.553 4.120 -0.002 0.000 0.282 598 V C 0.511 176.630 176.094 0.041 0.000 1.014 598 V CA -0.976 61.367 62.300 0.072 0.000 0.838 598 V CB 1.306 33.182 31.823 0.089 0.000 1.018 598 V HN 0.646 nan 8.190 nan 0.000 0.432 599 A N 3.797 126.636 122.820 0.031 0.000 2.327 599 A HA 0.534 4.853 4.320 -0.002 0.000 0.255 599 A C 1.356 178.952 177.584 0.020 0.000 1.099 599 A CA -0.209 51.841 52.037 0.021 0.000 0.801 599 A CB 0.357 19.361 19.000 0.008 0.000 1.062 599 A HN 0.844 nan 8.150 nan 0.000 0.496 600 L N 0.059 121.289 121.223 0.011 0.000 2.043 600 L HA -0.187 4.152 4.340 -0.002 0.000 0.212 600 L C 1.518 178.362 176.870 -0.042 0.000 1.075 600 L CA 2.077 56.917 54.840 -0.001 0.000 0.752 600 L CB -0.349 41.702 42.059 -0.014 0.000 0.891 600 L HN 0.996 nan 8.230 nan 0.000 0.432 601 N N -0.606 118.063 118.700 -0.052 0.000 2.327 601 N HA 0.031 4.770 4.740 -0.002 0.000 0.231 601 N C -0.552 174.940 175.510 -0.030 0.000 1.130 601 N CA -0.026 52.980 53.050 -0.074 0.000 0.845 601 N CB 0.105 38.543 38.487 -0.082 0.000 1.073 601 N HN 0.338 nan 8.380 nan 0.000 0.496 602 E N -0.211 119.988 120.200 -0.003 0.000 2.210 602 E HA 0.405 4.754 4.350 -0.002 0.000 0.266 602 E C -1.117 175.519 176.600 0.060 0.000 0.883 602 E CA -0.988 55.426 56.400 0.023 0.000 0.761 602 E CB 2.735 32.437 29.700 0.004 0.000 1.156 602 E HN -0.097 nan 8.360 nan 0.000 0.412 603 V N 4.674 124.651 119.914 0.104 0.000 2.370 603 V HA 0.376 4.495 4.120 -0.002 0.000 0.283 603 V C -2.238 173.987 176.094 0.219 0.000 1.023 603 V CA -1.711 60.683 62.300 0.156 0.000 0.857 603 V CB 1.072 32.952 31.823 0.095 0.000 0.985 603 V HN 0.565 nan 8.190 nan 0.000 0.443 604 P HA 0.804 nan 4.420 nan 0.000 0.292 604 P C -1.449 176.000 177.300 0.248 0.000 1.300 604 P CA -0.766 62.444 63.100 0.183 0.000 0.900 604 P CB 2.217 34.068 31.700 0.251 0.000 1.139 605 L N -1.509 119.742 121.223 0.045 0.000 2.869 605 L HA 0.672 5.010 4.340 -0.002 0.000 0.265 605 L C -1.846 174.929 176.870 -0.157 0.000 1.011 605 L CA -0.880 53.999 54.840 0.064 0.000 0.913 605 L CB 0.736 42.938 42.059 0.238 0.000 1.490 605 L HN 0.114 nan 8.230 nan 0.000 0.410 606 F N 1.194 121.230 119.950 0.144 0.000 2.520 606 F HA 0.761 5.286 4.527 -0.002 0.000 0.322 606 F C -0.157 175.696 175.800 0.088 0.000 1.103 606 F CA -0.567 57.514 58.000 0.135 0.000 0.926 606 F CB 2.049 41.108 39.000 0.098 0.000 1.154 606 F HN 0.345 nan 8.300 nan 0.000 0.453 607 I N 3.653 124.370 120.570 0.245 0.000 2.321 607 I HA 0.354 4.523 4.170 -0.002 0.000 0.291 607 I C 0.157 176.440 176.117 0.278 0.000 0.998 607 I CA -0.721 60.689 61.300 0.184 0.000 1.227 607 I CB 1.017 39.073 38.000 0.092 0.000 1.368 607 I HN 0.500 nan 8.210 nan 0.000 0.466 608 R N 3.395 124.024 120.500 0.214 0.000 2.698 608 R HA 0.058 4.397 4.340 -0.002 0.000 0.266 608 R C 0.460 176.818 176.300 0.096 0.000 1.026 608 R CA -0.146 56.055 56.100 0.168 0.000 1.102 608 R CB 0.462 30.837 30.300 0.124 0.000 0.978 608 R HN 0.636 nan 8.270 nan 0.000 0.436 609 S N 0.748 116.356 115.700 -0.152 0.000 2.593 609 S HA 0.046 4.514 4.470 -0.002 0.000 0.300 609 S C 1.297 175.648 174.600 -0.416 0.000 1.267 609 S CA 1.072 58.858 58.200 -0.690 0.000 1.065 609 S CB 0.019 62.967 63.200 -0.421 0.000 0.807 609 S HN 0.832 nan 8.310 nan 0.000 0.499 610 G N 3.800 112.292 108.800 -0.514 0.000 2.162 610 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.260 610 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.260 610 G C -0.001 174.925 174.900 0.043 0.000 0.976 610 G CA 0.561 45.589 45.100 -0.120 0.000 0.655 610 G HN 0.701 nan 8.290 nan 0.000 0.533 611 K N -0.336 120.135 120.400 0.119 0.000 2.295 611 K HA 0.834 5.153 4.320 -0.002 0.000 0.239 611 K C 0.342 177.049 176.600 0.179 0.000 0.991 611 K CA -0.008 56.372 56.287 0.154 0.000 0.845 611 K CB 1.907 34.485 32.500 0.131 0.000 1.197 611 K HN 0.847 nan 8.250 nan 0.000 0.441 612 C N -0.966 118.399 119.300 0.107 0.000 3.173 612 C HA 0.827 5.286 4.460 -0.002 0.000 0.310 612 C C -0.403 174.499 174.990 -0.145 0.000 1.306 612 C CA -1.131 57.897 59.018 0.016 0.000 1.426 612 C CB 0.411 28.180 27.740 0.048 0.000 1.800 612 C HN 0.890 nan 8.230 nan 0.000 0.470 613 I N -0.995 119.412 120.570 -0.271 0.000 2.828 613 I HA 0.869 5.038 4.170 -0.002 0.000 0.302 613 I C -2.938 173.001 176.117 -0.296 0.000 1.101 613 I CA -2.481 58.488 61.300 -0.551 0.000 1.031 613 I CB 2.634 40.120 38.000 -0.855 0.000 1.231 613 I HN 0.521 nan 8.210 nan 0.000 0.427 614 P HA 0.294 nan 4.420 nan 0.000 0.290 614 P C -0.965 176.348 177.300 0.022 0.000 1.276 614 P CA -0.368 62.714 63.100 -0.031 0.000 0.808 614 P CB 2.076 33.827 31.700 0.085 0.000 0.966 615 V N 3.002 122.949 119.914 0.055 0.000 2.443 615 V HA 0.510 4.629 4.120 -0.002 0.000 0.293 615 V C 0.599 176.763 176.094 0.116 0.000 1.021 615 V CA -0.779 61.596 62.300 0.125 0.000 0.848 615 V CB 1.245 33.159 31.823 0.152 0.000 0.998 615 V HN 0.739 nan 8.190 nan 0.000 0.424 616 A N 4.361 127.257 122.820 0.127 0.000 2.272 616 A HA 0.671 4.989 4.320 -0.002 0.000 0.275 616 A C 0.291 177.942 177.584 0.112 0.000 1.096 616 A CA -0.451 51.649 52.037 0.106 0.000 0.822 616 A CB 0.315 19.377 19.000 0.103 0.000 1.088 616 A HN 0.723 nan 8.150 nan 0.000 0.495 617 E N 0.182 120.434 120.200 0.086 0.000 2.390 617 E HA 0.376 4.725 4.350 -0.002 0.000 0.261 617 E C 0.460 177.113 176.600 0.088 0.000 1.076 617 E CA 0.258 56.705 56.400 0.080 0.000 0.905 617 E CB 0.713 30.443 29.700 0.050 0.000 0.984 617 E HN 0.720 nan 8.360 nan 0.000 0.427 618 A N 1.300 124.170 122.820 0.082 0.000 2.540 618 A HA 0.407 4.726 4.320 -0.002 0.000 0.239 618 A C 0.039 177.652 177.584 0.048 0.000 1.061 618 A CA 0.612 52.694 52.037 0.075 0.000 0.758 618 A CB 0.040 19.071 19.000 0.051 0.000 0.991 618 A HN 0.562 nan 8.150 nan 0.000 0.502 619 A N 1.610 124.461 122.820 0.051 0.000 2.479 619 A HA 0.689 5.008 4.320 -0.002 0.000 0.296 619 A C 0.308 177.797 177.584 -0.159 0.000 1.121 619 A CA -0.490 51.547 52.037 0.001 0.000 0.743 619 A CB 0.914 19.953 19.000 0.064 0.000 1.323 619 A HN 0.799 nan 8.150 nan 0.000 0.415 620 E N -0.787 119.322 120.200 -0.150 0.000 2.447 620 E HA 0.126 4.474 4.350 -0.002 0.000 0.195 620 E C 0.066 176.495 176.600 -0.285 0.000 1.028 620 E CA 0.710 56.962 56.400 -0.248 0.000 0.876 620 E CB 0.183 29.836 29.700 -0.077 0.000 0.885 620 E HN 0.748 nan 8.360 nan 0.000 0.500 621 C N -3.460 115.775 119.300 -0.108 0.000 3.288 621 C HA 0.382 4.841 4.460 -0.002 0.000 0.318 621 C C 1.721 176.861 174.990 0.251 0.000 1.356 621 C CA -1.018 58.055 59.018 0.092 0.000 1.359 621 C CB 0.775 28.542 27.740 0.044 0.000 1.688 621 C HN -0.048 nan 8.230 nan 0.000 0.467 622 V N 1.620 121.739 119.914 0.340 0.000 2.287 622 V HA -0.215 3.904 4.120 -0.002 0.000 0.248 622 V C 2.808 178.961 176.094 0.098 0.000 1.053 622 V CA 2.585 65.016 62.300 0.219 0.000 1.027 622 V CB -0.744 31.163 31.823 0.139 0.000 0.646 622 V HN 1.059 nan 8.190 nan 0.000 0.447 623 K N -0.226 120.210 120.400 0.060 0.000 2.218 623 K HA -0.243 4.076 4.320 -0.002 0.000 0.205 623 K C 1.228 177.839 176.600 0.019 0.000 1.046 623 K CA 1.880 58.176 56.287 0.015 0.000 0.933 623 K CB -0.157 32.337 32.500 -0.010 0.000 0.728 623 K HN 0.463 nan 8.250 nan 0.000 0.454 624 D N 0.357 120.779 120.400 0.037 0.000 2.339 624 D HA 0.100 4.739 4.640 -0.002 0.000 0.217 624 D C 0.168 176.494 176.300 0.044 0.000 1.050 624 D CA 0.134 54.151 54.000 0.029 0.000 0.856 624 D CB 0.129 40.939 40.800 0.017 0.000 0.922 624 D HN 0.217 nan 8.370 nan 0.000 0.518 625 I N 1.371 121.981 120.570 0.067 0.000 2.533 625 I HA -0.045 4.124 4.170 -0.002 0.000 0.284 625 I C 0.611 176.758 176.117 0.050 0.000 1.109 625 I CA -0.148 61.199 61.300 0.078 0.000 1.412 625 I CB 0.538 38.598 38.000 0.100 0.000 1.396 625 I HN -0.266 nan 8.210 nan 0.000 0.543 626 D N 5.231 125.661 120.400 0.049 0.000 2.393 626 D HA 0.053 4.691 4.640 -0.002 0.000 0.232 626 D C 1.077 177.405 176.300 0.045 0.000 1.192 626 D CA -0.254 53.769 54.000 0.038 0.000 0.882 626 D CB 0.841 41.660 40.800 0.032 0.000 1.038 626 D HN 0.638 nan 8.370 nan 0.000 0.499 627 T N 0.300 114.878 114.554 0.041 0.000 3.086 627 T HA 0.056 4.404 4.350 -0.002 0.000 0.250 627 T C 1.323 176.051 174.700 0.047 0.000 1.074 627 T CA -0.163 61.968 62.100 0.051 0.000 0.988 627 T CB 0.271 69.168 68.868 0.048 0.000 0.988 627 T HN 0.143 nan 8.240 nan 0.000 0.530 628 E N 2.565 122.786 120.200 0.035 0.000 2.031 628 E HA 0.005 4.354 4.350 -0.002 0.000 0.193 628 E C 0.114 176.736 176.600 0.035 0.000 0.994 628 E CA 1.070 57.488 56.400 0.030 0.000 0.800 628 E CB -0.139 29.573 29.700 0.021 0.000 0.752 628 E HN 0.586 nan 8.360 nan 0.000 0.447 629 N N -0.349 118.373 118.700 0.036 0.000 2.609 629 N HA 0.223 4.962 4.740 -0.002 0.000 0.268 629 N C -0.950 174.584 175.510 0.041 0.000 1.106 629 N CA -0.042 53.030 53.050 0.037 0.000 0.823 629 N CB 1.207 39.711 38.487 0.027 0.000 1.263 629 N HN -0.092 nan 8.380 nan 0.000 0.533 630 M N 0.871 120.503 119.600 0.052 0.000 2.471 630 M HA 0.340 4.818 4.480 -0.002 0.000 0.309 630 M C 0.155 176.480 176.300 0.042 0.000 1.186 630 M CA -0.848 54.485 55.300 0.055 0.000 1.008 630 M CB 1.339 33.984 32.600 0.075 0.000 1.551 630 M HN 0.325 nan 8.290 nan 0.000 0.477 631 Q N 1.105 120.924 119.800 0.032 0.000 2.259 631 Q HA 0.617 4.956 4.340 -0.002 0.000 0.246 631 Q C -1.387 174.615 176.000 0.003 0.000 0.920 631 Q CA -0.486 55.323 55.803 0.010 0.000 0.895 631 Q CB 0.937 29.669 28.738 -0.009 0.000 1.220 631 Q HN 0.612 nan 8.270 nan 0.000 0.439 632 L N 3.021 124.241 121.223 -0.004 0.000 2.264 632 L HA 0.418 4.757 4.340 -0.002 0.000 0.289 632 L C -0.589 176.252 176.870 -0.048 0.000 1.044 632 L CA -0.793 54.039 54.840 -0.013 0.000 0.807 632 L CB 0.884 42.953 42.059 0.017 0.000 1.192 632 L HN 0.595 nan 8.230 nan 0.000 0.425 633 I N 2.672 123.194 120.570 -0.081 0.000 2.441 633 I HA 0.788 4.957 4.170 -0.002 0.000 0.295 633 I C 0.651 176.702 176.117 -0.110 0.000 0.994 633 I CA -0.174 61.057 61.300 -0.115 0.000 1.144 633 I CB 1.020 38.930 38.000 -0.151 0.000 1.314 633 I HN 0.801 nan 8.210 nan 0.000 0.445 634 G N 5.558 114.275 108.800 -0.138 0.000 2.247 634 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.229 634 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.229 634 G C -1.712 173.061 174.900 -0.211 0.000 1.345 634 G CA -0.803 44.213 45.100 -0.140 0.000 1.100 634 G HN 0.316 nan 8.290 nan 0.000 0.473 635 Y N 2.164 122.464 120.300 0.000 0.000 2.316 635 Y HA 0.485 5.033 4.550 -0.002 0.000 0.331 635 Y C 1.022 176.930 175.900 0.013 0.000 1.083 635 Y CA -0.383 57.722 58.100 0.010 0.000 1.206 635 Y CB 1.059 39.532 38.460 0.021 0.000 1.195 635 Y HN 0.292 nan 8.280 nan 0.000 0.497 636 E N 1.633 121.909 120.200 0.126 0.000 2.481 636 E HA 0.055 4.404 4.350 -0.002 0.000 0.263 636 E C 1.128 177.790 176.600 0.103 0.000 0.992 636 E CA 1.149 57.600 56.400 0.085 0.000 0.938 636 E CB 0.532 30.267 29.700 0.058 0.000 0.933 636 E HN 0.959 nan 8.360 nan 0.000 0.453 637 G N 2.361 111.207 108.800 0.076 0.000 2.179 637 G HA2 -0.315 3.643 3.960 -0.002 0.000 0.260 637 G HA3 -0.315 3.643 3.960 -0.002 0.000 0.260 637 G C 0.451 175.396 174.900 0.076 0.000 0.977 637 G CA 0.678 45.819 45.100 0.068 0.000 0.641 637 G HN 0.701 nan 8.290 nan 0.000 0.533 638 S N -0.342 115.416 115.700 0.098 0.000 2.669 638 S HA 0.843 5.312 4.470 -0.002 0.000 0.270 638 S C 0.172 174.836 174.600 0.106 0.000 1.225 638 S CA 0.633 58.896 58.200 0.105 0.000 0.991 638 S CB 2.100 65.382 63.200 0.137 0.000 0.987 638 S HN 1.817 nan 8.310 nan 0.000 0.552 639 S N -0.005 115.767 115.700 0.119 0.000 2.595 639 S HA 0.666 5.134 4.470 -0.002 0.000 0.281 639 S C -1.591 173.134 174.600 0.208 0.000 1.117 639 S CA -0.808 57.474 58.200 0.137 0.000 0.873 639 S CB 1.137 64.393 63.200 0.092 0.000 1.108 639 S HN 0.956 nan 8.310 nan 0.000 0.477 640 Y N 0.629 120.979 120.300 0.082 0.000 2.406 640 Y HA 0.553 5.101 4.550 -0.002 0.000 0.340 640 Y C -0.822 175.151 175.900 0.121 0.000 0.975 640 Y CA -0.425 57.740 58.100 0.109 0.000 1.056 640 Y CB 2.102 40.635 38.460 0.120 0.000 1.210 640 Y HN 0.786 nan 8.280 nan 0.000 0.448 641 T N 8.123 122.310 114.554 -0.611 0.000 2.794 641 T HA 0.259 4.608 4.350 -0.002 0.000 0.304 641 T C -0.694 173.629 174.700 -0.628 0.000 0.973 641 T CA -0.277 61.576 62.100 -0.412 0.000 0.972 641 T CB -0.187 68.581 68.868 -0.167 0.000 0.952 641 T HN 0.542 nan 8.240 nan 0.000 0.509 642 L N 5.256 126.328 121.223 -0.251 0.000 2.319 642 L HA 0.438 4.776 4.340 -0.002 0.000 0.280 642 L C -0.665 176.230 176.870 0.041 0.000 1.099 642 L CA -0.563 54.282 54.840 0.008 0.000 0.828 642 L CB 0.184 42.361 42.059 0.197 0.000 1.150 642 L HN 0.616 nan 8.230 nan 0.000 0.442 643 Y N 5.161 125.419 120.300 -0.070 0.000 2.330 643 Y HA 0.563 5.112 4.550 -0.002 0.000 0.336 643 Y C -0.505 175.343 175.900 -0.086 0.000 1.036 643 Y CA -0.343 57.621 58.100 -0.228 0.000 1.125 643 Y CB 0.931 39.194 38.460 -0.329 0.000 1.194 643 Y HN 0.771 nan 8.280 nan 0.000 0.469 644 E N 4.094 124.028 120.200 -0.442 0.000 2.363 644 E HA 0.392 4.741 4.350 -0.002 0.000 0.281 644 E C -2.050 174.367 176.600 -0.305 0.000 0.953 644 E CA -0.942 55.387 56.400 -0.118 0.000 0.778 644 E CB 2.026 31.737 29.700 0.019 0.000 1.220 644 E HN 0.584 nan 8.360 nan 0.000 0.431 645 D N 1.303 121.693 120.400 -0.017 0.000 2.846 645 D HA 0.169 4.807 4.640 -0.002 0.000 0.273 645 D C 0.375 176.689 176.300 0.023 0.000 1.145 645 D CA -0.321 53.663 54.000 -0.026 0.000 1.091 645 D CB -0.083 40.772 40.800 0.092 0.000 1.364 645 D HN 0.459 nan 8.370 nan 0.000 0.613 646 D N -1.653 118.764 120.400 0.029 0.000 2.363 646 D HA 0.110 4.748 4.640 -0.002 0.000 0.220 646 D C 1.600 177.881 176.300 -0.032 0.000 0.994 646 D CA 0.924 54.926 54.000 0.004 0.000 0.890 646 D CB -0.473 40.352 40.800 0.041 0.000 0.906 646 D HN 0.856 nan 8.370 nan 0.000 0.530 647 G N 0.161 108.972 108.800 0.018 0.000 2.168 647 G HA2 -0.310 3.648 3.960 -0.002 0.000 0.263 647 G HA3 -0.310 3.648 3.960 -0.002 0.000 0.263 647 G C 0.864 175.720 174.900 -0.073 0.000 0.977 647 G CA 0.708 45.789 45.100 -0.032 0.000 0.659 647 G HN 0.493 nan 8.290 nan 0.000 0.533 648 I N -1.580 118.907 120.570 -0.139 0.000 3.873 648 I HA 0.257 4.426 4.170 -0.002 0.000 0.284 648 I C 1.479 177.339 176.117 -0.428 0.000 1.186 648 I CA -0.062 61.036 61.300 -0.337 0.000 1.362 648 I CB 0.113 37.784 38.000 -0.549 0.000 1.432 648 I HN 0.208 nan 8.210 nan 0.000 0.454 649 H N 0.641 119.680 119.070 -0.053 0.000 2.885 649 H HA 0.358 4.913 4.556 -0.002 0.000 0.263 649 H C -0.115 175.109 175.328 -0.174 0.000 1.564 649 H CA -0.570 55.421 56.048 -0.095 0.000 1.632 649 H CB 0.623 30.326 29.762 -0.099 0.000 1.650 649 H HN -0.173 nan 8.280 nan 0.000 0.928 650 K N 0.558 120.858 120.400 -0.166 0.000 2.861 650 K HA 0.090 4.409 4.320 -0.002 0.000 0.210 650 K C -0.671 175.411 176.600 -0.864 0.000 1.112 650 K CA -0.045 55.809 56.287 -0.721 0.000 1.076 650 K CB 0.511 32.792 32.500 -0.364 0.000 0.853 650 K HN 0.372 nan 8.250 nan 0.000 0.463 651 D N 0.459 120.568 120.400 -0.484 0.000 2.631 651 D HA 0.040 4.679 4.640 -0.002 0.000 0.227 651 D C 0.192 176.417 176.300 -0.125 0.000 1.146 651 D CA -0.319 53.525 54.000 -0.260 0.000 1.009 651 D CB 0.144 40.878 40.800 -0.110 0.000 1.057 651 D HN 0.145 nan 8.370 nan 0.000 0.509 652 Y N -0.135 120.223 120.300 0.097 0.000 2.475 652 Y HA 0.049 4.598 4.550 -0.002 0.000 0.289 652 Y C 2.095 178.102 175.900 0.179 0.000 1.121 652 Y CA 0.075 58.270 58.100 0.158 0.000 1.257 652 Y CB 0.016 38.547 38.460 0.118 0.000 1.026 652 Y HN 0.289 nan 8.280 nan 0.000 0.555 653 D N 0.312 120.856 120.400 0.241 0.000 2.234 653 D HA -0.067 4.572 4.640 -0.002 0.000 0.205 653 D C 0.147 176.565 176.300 0.196 0.000 0.962 653 D CA 0.395 54.521 54.000 0.211 0.000 0.855 653 D CB 0.260 41.137 40.800 0.128 0.000 0.951 653 D HN 0.061 nan 8.370 nan 0.000 0.500 654 K N 1.763 122.240 120.400 0.129 0.000 2.484 654 K HA -0.086 4.233 4.320 -0.002 0.000 0.280 654 K C 1.376 178.062 176.600 0.144 0.000 1.013 654 K CA 0.086 56.426 56.287 0.088 0.000 1.029 654 K CB 0.573 33.088 32.500 0.026 0.000 0.902 654 K HN 0.288 nan 8.250 nan 0.000 0.481 655 K N 1.670 122.143 120.400 0.122 0.000 2.218 655 K HA -0.212 4.107 4.320 -0.002 0.000 0.205 655 K C 0.718 177.397 176.600 0.132 0.000 1.046 655 K CA 1.524 57.899 56.287 0.146 0.000 0.933 655 K CB 0.045 32.582 32.500 0.061 0.000 0.728 655 K HN 0.312 nan 8.250 nan 0.000 0.454 656 E N 1.172 121.401 120.200 0.048 0.000 2.265 656 E HA -0.106 4.242 4.350 -0.002 0.000 0.196 656 E C 1.354 177.904 176.600 -0.085 0.000 0.996 656 E CA 0.886 57.281 56.400 -0.007 0.000 0.832 656 E CB -0.169 29.517 29.700 -0.024 0.000 0.756 656 E HN 0.403 nan 8.360 nan 0.000 0.491 657 N N -0.399 118.199 118.700 -0.170 0.000 2.453 657 N HA -0.093 4.645 4.740 -0.002 0.000 0.183 657 N C -0.472 174.609 175.510 -0.715 0.000 1.041 657 N CA 0.694 53.400 53.050 -0.573 0.000 0.900 657 N CB 0.069 38.008 38.487 -0.914 0.000 0.961 657 N HN 0.244 nan 8.380 nan 0.000 0.443 658 Y N -0.234 119.959 120.300 -0.178 0.000 2.409 658 Y HA 0.491 5.039 4.550 -0.002 0.000 0.339 658 Y C 0.530 176.391 175.900 -0.065 0.000 1.033 658 Y CA -0.883 57.157 58.100 -0.101 0.000 1.094 658 Y CB 1.773 40.207 38.460 -0.042 0.000 1.210 658 Y HN -0.340 nan 8.280 nan 0.000 0.456 659 R N 1.758 122.312 120.500 0.091 0.000 2.564 659 R HA 0.579 4.917 4.340 -0.002 0.000 0.284 659 R C -2.052 174.280 176.300 0.054 0.000 1.031 659 R CA -0.769 55.366 56.100 0.059 0.000 0.904 659 R CB 1.929 32.253 30.300 0.039 0.000 1.199 659 R HN 0.573 nan 8.270 nan 0.000 0.443 660 V N 6.518 126.460 119.914 0.047 0.000 2.368 660 V HA 0.299 4.418 4.120 -0.002 0.000 0.266 660 V C 0.049 176.181 176.094 0.063 0.000 1.045 660 V CA -0.302 62.022 62.300 0.039 0.000 0.899 660 V CB 1.078 32.918 31.823 0.028 0.000 1.006 660 V HN 0.541 nan 8.190 nan 0.000 0.470 661 L N 5.366 126.647 121.223 0.097 0.000 2.317 661 L HA 0.736 5.075 4.340 -0.002 0.000 0.281 661 L C 0.292 177.234 176.870 0.120 0.000 1.024 661 L CA -0.366 54.546 54.840 0.120 0.000 0.810 661 L CB 2.003 44.166 42.059 0.173 0.000 1.240 661 L HN 0.693 nan 8.230 nan 0.000 0.427 662 T N -0.909 113.700 114.554 0.091 0.000 2.848 662 T HA 0.412 4.761 4.350 -0.002 0.000 0.285 662 T C -0.464 174.279 174.700 0.070 0.000 0.995 662 T CA -0.927 61.222 62.100 0.082 0.000 0.970 662 T CB 2.148 71.053 68.868 0.062 0.000 0.976 662 T HN 0.590 nan 8.240 nan 0.000 0.441 663 K N 0.000 120.443 120.400 0.072 0.000 2.780 663 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 663 K CA 0.000 56.318 56.287 0.052 0.000 0.838 663 K CB 0.000 32.531 32.500 0.052 0.000 1.064 663 K HN 0.000 nan 8.250 nan 0.000 0.543