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 2ffc_1_A DATA FIRST_RESID 20 DATA SEQUENCE NLKIKLQKRR DEVNTCLCIG LDPDEADIKS FMQSEKQNGY QSVKKNLSNS DATA SEQUENCE GXXXXXXXXX XXXXELFAPQ MGGQMLLAXT PPKEAQEKDE FFYFFNHFCF DATA SEQUENCE YIINETKEYA LAYKMNFAFY LPYGSLGVDV LKNVFDYLHH LNVPTILDIK DATA SEQUENCE MNDIGNTVKH YRKFIFDYLR SDSCTANIYM GTQMLRDICL DEECKRYYST DATA SEQUENCE FVLVKTTNAD SHIFQNRLSL DGKEAYVVIA EEVQKMAKQL HLEENGEFVG DATA SEQUENCE FVVGANCYDE IKKIRELFPD CYILAPGVGA QKGDLRKMLC NGYSKNYEKV DATA SEQUENCE LINVGRAITK SGSPQQAARE YHQQIKEVLA EL 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 20 N HA 0.000 nan 4.740 nan 0.000 0.220 20 N C 0.000 175.491 175.510 -0.032 0.000 1.280 20 N CA 0.000 53.016 53.050 -0.057 0.000 0.885 20 N CB 0.000 38.443 38.487 -0.073 0.000 1.341 21 L N 2.495 123.690 121.223 -0.046 0.000 2.141 21 L HA 0.135 4.530 4.340 0.091 0.000 0.209 21 L C 2.019 178.936 176.870 0.078 0.000 1.094 21 L CA 1.729 56.572 54.840 0.005 0.000 0.763 21 L CB -0.542 41.479 42.059 -0.063 0.000 0.908 21 L HN 0.688 nan 8.230 nan 0.000 0.437 22 K N -0.522 119.923 120.400 0.076 0.000 2.026 22 K HA -0.127 4.248 4.320 0.091 0.000 0.208 22 K C 2.050 178.699 176.600 0.082 0.000 1.048 22 K CA 1.882 58.236 56.287 0.112 0.000 0.929 22 K CB -0.259 32.310 32.500 0.115 0.000 0.713 22 K HN 0.317 nan 8.250 nan 0.000 0.439 23 I N 1.124 121.716 120.570 0.038 0.000 2.252 23 I HA -0.276 3.948 4.170 0.091 0.000 0.245 23 I C 2.527 178.653 176.117 0.015 0.000 1.102 23 I CA 1.123 62.432 61.300 0.016 0.000 1.385 23 I CB -0.189 37.809 38.000 -0.003 0.000 1.064 23 I HN 0.154 nan 8.210 nan 0.000 0.414 24 K N 1.371 121.783 120.400 0.020 0.000 2.032 24 K HA -0.180 4.195 4.320 0.091 0.000 0.209 24 K C 2.190 178.809 176.600 0.032 0.000 1.048 24 K CA 1.466 57.763 56.287 0.016 0.000 0.927 24 K CB -0.075 32.435 32.500 0.017 0.000 0.712 24 K HN 0.256 nan 8.250 nan 0.000 0.441 25 L N 0.939 122.203 121.223 0.068 0.000 2.093 25 L HA -0.198 4.196 4.340 0.091 0.000 0.208 25 L C 2.946 179.835 176.870 0.031 0.000 1.085 25 L CA 1.123 56.012 54.840 0.082 0.000 0.755 25 L CB -0.521 41.635 42.059 0.162 0.000 0.904 25 L HN 0.424 nan 8.230 nan 0.000 0.435 26 Q N 1.153 120.965 119.800 0.021 0.000 2.050 26 Q HA -0.239 4.155 4.340 0.091 0.000 0.202 26 Q C 2.049 178.024 176.000 -0.041 0.000 0.980 26 Q CA 1.749 57.532 55.803 -0.033 0.000 0.840 26 Q CB -0.029 28.691 28.738 -0.029 0.000 0.898 26 Q HN 0.456 nan 8.270 nan 0.000 0.424 27 K N 0.080 120.468 120.400 -0.020 0.000 2.032 27 K HA -0.201 4.173 4.320 0.091 0.000 0.209 27 K C 2.342 178.932 176.600 -0.017 0.000 1.048 27 K CA 1.623 57.897 56.287 -0.021 0.000 0.927 27 K CB -0.217 32.272 32.500 -0.019 0.000 0.712 27 K HN 0.015 nan 8.250 nan 0.000 0.441 28 R N 1.689 122.183 120.500 -0.009 0.000 2.081 28 R HA -0.082 4.312 4.340 0.091 0.000 0.235 28 R C 2.148 178.454 176.300 0.011 0.000 1.131 28 R CA 1.469 57.569 56.100 0.001 0.000 0.960 28 R CB -0.335 29.972 30.300 0.011 0.000 0.856 28 R HN 0.098 nan 8.270 nan 0.000 0.436 29 R N 0.130 120.623 120.500 -0.011 0.000 2.083 29 R HA -0.153 4.241 4.340 0.091 0.000 0.237 29 R C 0.951 177.249 176.300 -0.003 0.000 1.137 29 R CA 2.169 58.250 56.100 -0.032 0.000 0.951 29 R CB -0.399 29.784 30.300 -0.196 0.000 0.851 29 R HN 0.249 nan 8.270 nan 0.000 0.434 30 D N -0.022 120.361 120.400 -0.028 0.000 2.219 30 D HA -0.152 4.542 4.640 0.091 0.000 0.205 30 D C 1.657 177.977 176.300 0.034 0.000 0.970 30 D CA 1.032 55.034 54.000 0.004 0.000 0.851 30 D CB -0.056 40.734 40.800 -0.016 0.000 0.943 30 D HN 0.510 nan 8.370 nan 0.000 0.488 31 E N 0.376 120.591 120.200 0.026 0.000 2.076 31 E HA -0.112 4.292 4.350 0.091 0.000 0.190 31 E C 1.764 178.394 176.600 0.051 0.000 0.979 31 E CA 1.000 57.414 56.400 0.024 0.000 0.807 31 E CB 0.370 30.071 29.700 0.001 0.000 0.761 31 E HN 0.197 nan 8.360 nan 0.000 0.454 32 V N -2.348 117.618 119.914 0.087 0.000 3.661 32 V HA 0.245 4.420 4.120 0.091 0.000 0.271 32 V C -0.145 176.117 176.094 0.281 0.000 1.315 32 V CA 0.368 62.755 62.300 0.146 0.000 1.072 32 V CB -0.751 31.151 31.823 0.131 0.000 0.830 32 V HN 0.246 nan 8.190 nan 0.000 0.443 33 N N 0.675 119.515 118.700 0.233 0.000 2.714 33 N HA -0.167 4.627 4.740 0.091 0.000 0.253 33 N C -0.000 175.635 175.510 0.208 0.000 1.024 33 N CA 1.236 54.450 53.050 0.274 0.000 0.726 33 N CB -1.394 37.225 38.487 0.220 0.000 0.908 33 N HN 0.803 nan 8.380 nan 0.000 0.542 34 T N -2.034 112.693 114.554 0.288 0.000 2.749 34 T HA 0.522 4.927 4.350 0.091 0.000 0.310 34 T C -0.231 174.621 174.700 0.254 0.000 1.496 34 T CA -0.197 61.961 62.100 0.097 0.000 1.006 34 T CB 0.669 69.528 68.868 -0.016 0.000 1.457 34 T HN 0.421 nan 8.240 nan 0.000 0.497 35 C N 2.404 121.786 119.300 0.137 0.000 3.115 35 C HA 0.689 5.204 4.460 0.091 0.000 0.277 35 C C 0.338 175.354 174.990 0.043 0.000 1.460 35 C CA -0.746 58.359 59.018 0.145 0.000 1.789 35 C CB -1.927 25.927 27.740 0.190 0.000 2.674 35 C HN 0.718 nan 8.230 nan 0.000 0.582 36 L N 2.152 123.388 121.223 0.021 0.000 2.462 36 L HA 0.419 4.813 4.340 0.091 0.000 0.272 36 L C 0.017 176.839 176.870 -0.080 0.000 1.166 36 L CA 0.209 55.032 54.840 -0.028 0.000 0.880 36 L CB 0.307 42.375 42.059 0.015 0.000 1.142 36 L HN 0.607 nan 8.230 nan 0.000 0.473 37 C N 7.455 126.677 119.300 -0.131 0.000 2.281 37 C HA 0.525 5.040 4.460 0.091 0.000 0.323 37 C C -0.076 174.764 174.990 -0.250 0.000 1.270 37 C CA -1.090 57.815 59.018 -0.188 0.000 1.559 37 C CB -0.430 27.229 27.740 -0.134 0.000 2.239 37 C HN 0.670 nan 8.230 nan 0.000 0.488 38 I N 5.981 126.300 120.570 -0.419 0.000 2.352 38 I HA 0.288 4.512 4.170 0.091 0.000 0.290 38 I C 1.193 177.206 176.117 -0.173 0.000 1.036 38 I CA 0.474 61.563 61.300 -0.351 0.000 1.336 38 I CB 0.443 38.120 38.000 -0.537 0.000 1.407 38 I HN 0.919 nan 8.210 nan 0.000 0.497 39 G N 6.765 115.509 108.800 -0.093 0.000 2.339 39 G HA2 0.422 4.437 3.960 0.091 0.000 0.287 39 G HA3 0.422 4.437 3.960 0.091 0.000 0.287 39 G C -0.729 174.181 174.900 0.017 0.000 1.163 39 G CA -0.304 44.779 45.100 -0.028 0.000 0.872 39 G HN 0.465 nan 8.290 nan 0.000 0.464 40 L N 2.436 123.707 121.223 0.079 0.000 2.356 40 L HA 0.488 4.883 4.340 0.091 0.000 0.264 40 L C -1.013 175.915 176.870 0.097 0.000 1.029 40 L CA -0.874 54.029 54.840 0.106 0.000 0.897 40 L CB 1.245 43.401 42.059 0.162 0.000 1.256 40 L HN 0.292 nan 8.230 nan 0.000 0.444 41 D N 5.483 125.795 120.400 -0.147 0.000 2.517 41 D HA 0.336 5.030 4.640 0.091 0.000 0.301 41 D C -2.549 173.387 176.300 -0.607 0.000 1.202 41 D CA -1.273 52.308 54.000 -0.697 0.000 0.910 41 D CB 0.912 40.921 40.800 -1.318 0.000 1.021 41 D HN 0.298 nan 8.370 nan 0.000 0.499 42 P HA 0.133 nan 4.420 nan 0.000 0.276 42 P C -0.241 177.085 177.300 0.044 0.000 1.235 42 P CA -0.364 62.754 63.100 0.029 0.000 0.772 42 P CB 0.949 32.760 31.700 0.184 0.000 0.871 43 D N 0.252 120.677 120.400 0.041 0.000 2.487 43 D HA 0.126 4.820 4.640 0.091 0.000 0.262 43 D C 1.022 177.313 176.300 -0.015 0.000 1.130 43 D CA -0.691 53.388 54.000 0.131 0.000 1.038 43 D CB 0.481 41.407 40.800 0.209 0.000 1.142 43 D HN 0.328 nan 8.370 nan 0.000 0.575 44 E N -0.448 119.800 120.200 0.081 0.000 2.085 44 E HA -0.229 4.175 4.350 0.091 0.000 0.194 44 E C 1.949 178.550 176.600 0.002 0.000 0.994 44 E CA 1.333 57.792 56.400 0.098 0.000 0.801 44 E CB -0.281 29.508 29.700 0.148 0.000 0.743 44 E HN 0.541 nan 8.360 nan 0.000 0.453 45 A N 1.243 124.054 122.820 -0.015 0.000 1.933 45 A HA -0.226 4.148 4.320 0.091 0.000 0.218 45 A C 1.795 179.307 177.584 -0.120 0.000 1.175 45 A CA 1.838 53.850 52.037 -0.042 0.000 0.628 45 A CB -0.496 18.494 19.000 -0.015 0.000 0.814 45 A HN 0.277 nan 8.150 nan 0.000 0.444 46 D N 0.145 120.419 120.400 -0.209 0.000 2.092 46 D HA -0.147 4.548 4.640 0.091 0.000 0.193 46 D C 1.891 177.805 176.300 -0.645 0.000 0.994 46 D CA 1.502 55.223 54.000 -0.464 0.000 0.828 46 D CB -0.381 40.028 40.800 -0.652 0.000 0.963 46 D HN 0.535 nan 8.370 nan 0.000 0.450 47 I N 0.924 121.162 120.570 -0.553 0.000 2.142 47 I HA -0.230 3.995 4.170 0.091 0.000 0.240 47 I C 2.345 178.373 176.117 -0.149 0.000 1.078 47 I CA 0.994 62.039 61.300 -0.425 0.000 1.343 47 I CB -0.117 37.553 38.000 -0.550 0.000 1.046 47 I HN -0.144 nan 8.210 nan 0.000 0.405 48 K N 0.323 120.674 120.400 -0.082 0.000 2.057 48 K HA -0.148 4.227 4.320 0.091 0.000 0.207 48 K C 2.342 178.894 176.600 -0.080 0.000 1.049 48 K CA 1.568 57.834 56.287 -0.035 0.000 0.931 48 K CB -0.717 31.786 32.500 0.004 0.000 0.714 48 K HN 0.249 nan 8.250 nan 0.000 0.440 49 S N 0.439 116.092 115.700 -0.078 0.000 2.356 49 S HA -0.138 4.386 4.470 0.091 0.000 0.223 49 S C 1.899 176.477 174.600 -0.037 0.000 1.032 49 S CA 0.884 59.050 58.200 -0.057 0.000 1.005 49 S CB -0.337 62.841 63.200 -0.036 0.000 0.867 49 S HN 0.310 nan 8.310 nan 0.000 0.449 50 F N 1.878 121.727 119.950 -0.167 0.000 2.134 50 F HA -0.022 4.561 4.527 0.092 0.000 0.299 50 F C 2.294 178.007 175.800 -0.144 0.000 1.097 50 F CA 2.071 60.017 58.000 -0.091 0.000 1.264 50 F CB -0.498 38.516 39.000 0.024 0.000 1.001 50 F HN 0.254 nan 8.300 nan 0.000 0.479 51 M N 0.073 119.521 119.600 -0.254 0.000 2.080 51 M HA -0.301 4.234 4.480 0.091 0.000 0.260 51 M C 2.254 178.205 176.300 -0.582 0.000 1.068 51 M CA 2.026 56.860 55.300 -0.776 0.000 1.109 51 M CB -0.388 31.794 32.600 -0.696 0.000 1.342 51 M HN 0.303 nan 8.290 nan 0.000 0.405 52 Q N -0.358 119.242 119.800 -0.334 0.000 2.030 52 Q HA -0.204 4.191 4.340 0.091 0.000 0.204 52 Q C 2.155 178.000 176.000 -0.258 0.000 0.986 52 Q CA 2.381 58.038 55.803 -0.242 0.000 0.843 52 Q CB -0.331 28.318 28.738 -0.149 0.000 0.904 52 Q HN 0.734 nan 8.270 nan 0.000 0.420 53 S N 0.269 115.817 115.700 -0.253 0.000 2.402 53 S HA -0.133 4.392 4.470 0.091 0.000 0.229 53 S C 1.710 176.114 174.600 -0.326 0.000 1.021 53 S CA 0.832 58.891 58.200 -0.236 0.000 0.974 53 S CB -0.054 63.048 63.200 -0.164 0.000 0.800 53 S HN 0.219 nan 8.310 nan 0.000 0.484 54 E N 1.713 121.636 120.200 -0.463 0.000 2.107 54 E HA -0.004 4.401 4.350 0.091 0.000 0.191 54 E C 2.066 178.315 176.600 -0.585 0.000 0.982 54 E CA 0.864 56.994 56.400 -0.449 0.000 0.809 54 E CB -0.281 29.205 29.700 -0.357 0.000 0.756 54 E HN 0.651 nan 8.360 nan 0.000 0.459 55 K N 0.578 120.682 120.400 -0.494 0.000 2.103 55 K HA -0.144 4.230 4.320 0.091 0.000 0.207 55 K C 2.219 178.564 176.600 -0.426 0.000 1.048 55 K CA 1.164 57.155 56.287 -0.494 0.000 0.930 55 K CB -0.009 32.349 32.500 -0.237 0.000 0.716 55 K HN 0.170 nan 8.250 nan 0.000 0.444 56 Q N 0.268 119.879 119.800 -0.315 0.000 2.212 56 Q HA -0.079 4.315 4.340 0.091 0.000 0.199 56 Q C 1.307 177.181 176.000 -0.210 0.000 0.950 56 Q CA 1.145 56.818 55.803 -0.218 0.000 0.863 56 Q CB -0.007 28.637 28.738 -0.157 0.000 0.944 56 Q HN 0.376 nan 8.270 nan 0.000 0.465 57 N N -0.365 118.188 118.700 -0.245 0.000 2.336 57 N HA 0.048 4.842 4.740 0.091 0.000 0.189 57 N C 0.607 175.996 175.510 -0.202 0.000 1.113 57 N CA 0.800 53.741 53.050 -0.180 0.000 0.858 57 N CB 0.508 38.912 38.487 -0.138 0.000 0.970 57 N HN 0.183 nan 8.380 nan 0.000 0.471 58 G N 0.408 108.993 108.800 -0.357 0.000 2.256 58 G HA2 -0.318 3.697 3.960 0.091 0.000 0.272 58 G HA3 -0.318 3.697 3.960 0.091 0.000 0.272 58 G C -0.430 174.324 174.900 -0.244 0.000 1.076 58 G CA -0.002 44.875 45.100 -0.371 0.000 0.882 58 G HN 0.420 nan 8.290 nan 0.000 0.497 59 Y N -3.217 117.073 120.300 -0.017 0.000 3.477 59 Y HA -0.299 4.305 4.550 0.091 0.000 0.216 59 Y C 1.809 177.704 175.900 -0.009 0.000 1.296 59 Y CA 1.243 59.341 58.100 -0.003 0.000 1.535 59 Y CB -2.417 36.073 38.460 0.050 0.000 1.482 59 Y HN 0.581 nan 8.280 nan 0.000 0.597 60 Q N -0.398 119.423 119.800 0.036 0.000 2.084 60 Q HA -0.164 4.231 4.340 0.091 0.000 0.202 60 Q C 2.023 178.081 176.000 0.096 0.000 0.978 60 Q CA 1.850 57.686 55.803 0.055 0.000 0.844 60 Q CB -0.101 28.650 28.738 0.022 0.000 0.898 60 Q HN 0.646 nan 8.270 nan 0.000 0.426 61 S N 0.326 116.077 115.700 0.085 0.000 2.395 61 S HA -0.102 4.422 4.470 0.091 0.000 0.225 61 S C 2.072 176.819 174.600 0.245 0.000 1.027 61 S CA 0.998 59.318 58.200 0.199 0.000 0.965 61 S CB -0.255 63.045 63.200 0.167 0.000 0.812 61 S HN 0.413 nan 8.310 nan 0.000 0.482 62 V N 2.161 122.173 119.914 0.163 0.000 2.343 62 V HA -0.169 4.006 4.120 0.091 0.000 0.247 62 V C 2.129 178.241 176.094 0.030 0.000 1.051 62 V CA 2.190 64.478 62.300 -0.020 0.000 1.036 62 V CB -0.604 30.929 31.823 -0.484 0.000 0.654 62 V HN 0.421 nan 8.190 nan 0.000 0.451 63 K N -0.037 120.409 120.400 0.077 0.000 2.032 63 K HA -0.275 4.099 4.320 0.091 0.000 0.209 63 K C 2.316 178.972 176.600 0.093 0.000 1.048 63 K CA 2.286 58.620 56.287 0.079 0.000 0.927 63 K CB -0.239 32.313 32.500 0.087 0.000 0.712 63 K HN 0.540 nan 8.250 nan 0.000 0.441 64 K N 0.410 120.884 120.400 0.123 0.000 2.063 64 K HA -0.117 4.257 4.320 0.091 0.000 0.208 64 K C 1.928 178.612 176.600 0.139 0.000 1.048 64 K CA 1.721 58.088 56.287 0.134 0.000 0.928 64 K CB -0.120 32.481 32.500 0.170 0.000 0.713 64 K HN 0.180 nan 8.250 nan 0.000 0.442 65 N N 0.849 119.657 118.700 0.181 0.000 2.094 65 N HA -0.165 4.630 4.740 0.091 0.000 0.191 65 N C 1.644 177.202 175.510 0.080 0.000 1.023 65 N CA 1.192 54.347 53.050 0.175 0.000 0.857 65 N CB -0.220 38.489 38.487 0.369 0.000 1.013 65 N HN 0.170 nan 8.380 nan 0.000 0.426 66 L N 0.343 121.621 121.223 0.092 0.000 2.217 66 L HA -0.030 4.364 4.340 0.091 0.000 0.211 66 L C 2.059 178.952 176.870 0.039 0.000 1.107 66 L CA 0.978 55.850 54.840 0.054 0.000 0.783 66 L CB -0.268 41.826 42.059 0.058 0.000 0.919 66 L HN 0.239 nan 8.230 nan 0.000 0.442 67 S N -2.091 113.641 115.700 0.054 0.000 2.497 67 S HA 0.078 4.603 4.470 0.091 0.000 0.221 67 S C 1.269 175.905 174.600 0.060 0.000 1.037 67 S CA -0.190 58.041 58.200 0.052 0.000 0.920 67 S CB -0.007 63.225 63.200 0.054 0.000 0.800 67 S HN 0.307 nan 8.310 nan 0.000 0.505 68 N N 2.328 121.071 118.700 0.072 0.000 2.279 68 N HA 0.185 4.979 4.740 0.091 0.000 0.226 68 N C 0.597 176.176 175.510 0.115 0.000 1.126 68 N CA 0.575 53.675 53.050 0.083 0.000 0.846 68 N CB 0.690 39.229 38.487 0.087 0.000 1.050 68 N HN 0.639 nan 8.380 nan 0.000 0.502 69 S N -1.438 114.332 115.700 0.118 0.000 2.634 69 S HA 0.225 4.749 4.470 0.091 0.000 0.221 69 S C 1.128 175.937 174.600 0.348 0.000 0.952 69 S CA -0.671 57.658 58.200 0.214 0.000 0.930 69 S CB -0.082 63.112 63.200 -0.010 0.000 0.780 69 S HN 0.191 nan 8.310 nan 0.000 0.498 85 L N 2.183 123.512 121.223 0.178 0.000 2.483 85 L HA 0.254 4.648 4.340 0.091 0.000 0.275 85 L C 0.349 177.252 176.870 0.056 0.000 1.220 85 L CA -0.416 54.517 54.840 0.154 0.000 0.833 85 L CB 0.119 42.209 42.059 0.053 0.000 1.102 85 L HN 0.146 nan 8.230 nan 0.000 0.490 86 F N 2.168 121.948 119.950 -0.284 0.000 2.443 86 F HA 0.449 5.030 4.527 0.091 0.000 0.353 86 F C 0.210 175.777 175.800 -0.389 0.000 1.101 86 F CA -0.912 56.689 58.000 -0.666 0.000 1.226 86 F CB 0.859 39.424 39.000 -0.725 0.000 1.140 86 F HN 0.400 nan 8.300 nan 0.000 0.557 87 A N 7.782 129.945 122.820 -1.095 0.000 2.328 87 A HA 0.584 4.958 4.320 0.091 0.000 0.318 87 A C -2.679 174.153 177.584 -1.253 0.000 1.347 87 A CA -1.712 49.795 52.037 -0.884 0.000 0.842 87 A CB -0.245 18.495 19.000 -0.434 0.000 1.148 87 A HN 0.560 nan 8.150 nan 0.000 0.499 88 P HA 0.061 nan 4.420 nan 0.000 0.265 88 P C 0.469 177.606 177.300 -0.271 0.000 1.193 88 P CA 0.258 62.995 63.100 -0.605 0.000 0.765 88 P CB 0.605 32.203 31.700 -0.170 0.000 0.823 89 Q N 1.503 121.236 119.800 -0.112 0.000 2.269 89 Q HA 0.088 4.483 4.340 0.091 0.000 0.201 89 Q C 0.144 176.169 176.000 0.042 0.000 0.946 89 Q CA 0.843 56.624 55.803 -0.037 0.000 0.877 89 Q CB 0.071 28.805 28.738 -0.007 0.000 0.963 89 Q HN 0.478 nan 8.270 nan 0.000 0.472 90 M N 0.345 120.015 119.600 0.118 0.000 2.055 90 M HA 0.321 4.856 4.480 0.091 0.000 0.347 90 M C 0.382 176.847 176.300 0.276 0.000 1.123 90 M CA 0.039 55.454 55.300 0.191 0.000 1.035 90 M CB 0.418 33.184 32.600 0.276 0.000 1.484 90 M HN 0.373 nan 8.290 nan 0.000 0.428 91 G N 2.380 111.277 108.800 0.161 0.000 2.176 91 G HA2 -0.252 3.763 3.960 0.091 0.000 0.252 91 G HA3 -0.252 3.763 3.960 0.091 0.000 0.252 91 G C 0.881 175.899 174.900 0.197 0.000 1.024 91 G CA 0.392 45.610 45.100 0.197 0.000 0.755 91 G HN 0.933 nan 8.290 nan 0.000 0.507 92 G N -0.244 108.609 108.800 0.090 0.000 2.491 92 G HA2 -0.260 3.755 3.960 0.091 0.000 0.218 92 G HA3 -0.260 3.755 3.960 0.091 0.000 0.218 92 G C 1.454 176.372 174.900 0.030 0.000 1.180 92 G CA 1.786 46.892 45.100 0.011 0.000 0.774 92 G HN 0.806 nan 8.290 nan 0.000 0.562 93 Q N 0.104 119.924 119.800 0.033 0.000 2.061 93 Q HA -0.218 4.177 4.340 0.091 0.000 0.204 93 Q C 2.518 178.567 176.000 0.081 0.000 0.984 93 Q CA 2.477 58.303 55.803 0.037 0.000 0.846 93 Q CB -0.280 28.472 28.738 0.022 0.000 0.902 93 Q HN 0.638 nan 8.270 nan 0.000 0.421 94 M N -1.003 118.670 119.600 0.122 0.000 2.175 94 M HA -0.034 4.501 4.480 0.091 0.000 0.264 94 M C 1.647 178.138 176.300 0.318 0.000 1.063 94 M CA 1.594 56.998 55.300 0.174 0.000 1.119 94 M CB -0.388 32.315 32.600 0.172 0.000 1.377 94 M HN 0.150 nan 8.290 nan 0.000 0.415 95 L N -0.025 121.376 121.223 0.297 0.000 2.141 95 L HA -0.018 4.376 4.340 0.091 0.000 0.209 95 L C 2.251 179.307 176.870 0.310 0.000 1.094 95 L CA 0.916 55.926 54.840 0.284 0.000 0.763 95 L CB -0.577 41.528 42.059 0.077 0.000 0.908 95 L HN 0.399 nan 8.230 nan 0.000 0.437 96 L N -0.617 120.707 121.223 0.168 0.000 2.554 96 L HA 0.112 4.507 4.340 0.091 0.000 0.226 96 L C 1.514 178.448 176.870 0.106 0.000 1.137 96 L CA -0.482 54.421 54.840 0.105 0.000 0.863 96 L CB -0.437 41.632 42.059 0.015 0.000 0.985 96 L HN 0.147 nan 8.230 nan 0.000 0.451 100 P HA 0.289 nan 4.420 nan 0.000 0.269 100 P C -2.530 174.418 177.300 -0.587 0.000 1.211 100 P CA -0.679 61.808 63.100 -1.022 0.000 0.781 100 P CB -0.350 30.809 31.700 -0.902 0.000 0.877 101 P HA 0.137 nan 4.420 nan 0.000 0.269 101 P C -0.470 176.777 177.300 -0.089 0.000 1.215 101 P CA 0.015 62.987 63.100 -0.212 0.000 0.780 101 P CB 0.427 32.062 31.700 -0.107 0.000 0.898 102 K N 1.250 121.631 120.400 -0.032 0.000 2.258 102 K HA 0.066 4.440 4.320 0.091 0.000 0.264 102 K C 1.408 178.038 176.600 0.050 0.000 1.007 102 K CA 0.160 56.453 56.287 0.010 0.000 0.941 102 K CB 0.056 32.559 32.500 0.006 0.000 0.966 102 K HN 0.394 nan 8.250 nan 0.000 0.480 103 E N 1.145 121.382 120.200 0.062 0.000 2.209 103 E HA -0.247 4.157 4.350 0.091 0.000 0.196 103 E C 1.542 178.179 176.600 0.061 0.000 0.993 103 E CA 1.221 57.665 56.400 0.074 0.000 0.819 103 E CB -0.114 29.621 29.700 0.058 0.000 0.745 103 E HN 0.665 nan 8.360 nan 0.000 0.477 104 A N 1.127 123.973 122.820 0.044 0.000 1.972 104 A HA -0.159 4.215 4.320 0.091 0.000 0.219 104 A C 1.377 178.987 177.584 0.043 0.000 1.169 104 A CA 0.969 53.028 52.037 0.036 0.000 0.635 104 A CB -0.057 18.958 19.000 0.025 0.000 0.810 104 A HN 0.048 nan 8.150 nan 0.000 0.446 105 Q N 0.214 120.045 119.800 0.052 0.000 2.835 105 Q HA 0.242 4.637 4.340 0.091 0.000 0.235 105 Q C 0.764 176.824 176.000 0.101 0.000 1.313 105 Q CA 0.016 55.857 55.803 0.063 0.000 1.053 105 Q CB 0.548 29.317 28.738 0.052 0.000 1.443 105 Q HN 0.692 nan 8.270 nan 0.000 0.576 106 E N 1.638 121.895 120.200 0.095 0.000 2.077 106 E HA -0.247 4.158 4.350 0.091 0.000 0.193 106 E C 1.342 178.050 176.600 0.179 0.000 0.989 106 E CA 0.981 57.454 56.400 0.122 0.000 0.800 106 E CB 0.366 30.109 29.700 0.073 0.000 0.746 106 E HN 0.416 nan 8.360 nan 0.000 0.452 107 K N 0.395 120.884 120.400 0.149 0.000 2.026 107 K HA -0.181 4.193 4.320 0.091 0.000 0.208 107 K C 1.672 178.439 176.600 0.279 0.000 1.048 107 K CA 1.892 58.297 56.287 0.197 0.000 0.929 107 K CB 0.021 32.595 32.500 0.123 0.000 0.713 107 K HN 0.038 nan 8.250 nan 0.000 0.439 108 D N 0.533 121.055 120.400 0.204 0.000 2.144 108 D HA -0.185 4.510 4.640 0.091 0.000 0.199 108 D C 1.779 178.279 176.300 0.334 0.000 0.984 108 D CA 1.027 55.165 54.000 0.230 0.000 0.834 108 D CB -0.113 40.764 40.800 0.127 0.000 0.955 108 D HN 0.433 nan 8.370 nan 0.000 0.465 109 E N -0.399 119.982 120.200 0.302 0.000 2.051 109 E HA -0.193 4.211 4.350 0.091 0.000 0.192 109 E C 2.028 178.959 176.600 0.553 0.000 0.991 109 E CA 0.601 57.232 56.400 0.386 0.000 0.799 109 E CB -0.211 29.696 29.700 0.346 0.000 0.748 109 E HN 0.181 nan 8.360 nan 0.000 0.449 110 F N 0.529 120.680 119.950 0.335 0.000 2.095 110 F HA -0.215 4.366 4.527 0.090 0.000 0.298 110 F C 2.020 178.040 175.800 0.366 0.000 1.104 110 F CA 1.770 59.946 58.000 0.293 0.000 1.232 110 F CB -0.544 38.538 39.000 0.137 0.000 0.987 110 F HN 0.132 nan 8.300 nan 0.000 0.475 111 F N -0.428 119.690 119.950 0.280 0.000 2.095 111 F HA -0.274 4.307 4.527 0.090 0.000 0.298 111 F C 2.333 178.188 175.800 0.091 0.000 1.104 111 F CA 2.077 60.176 58.000 0.164 0.000 1.232 111 F CB -1.129 37.978 39.000 0.179 0.000 0.987 111 F HN 0.150 nan 8.300 nan 0.000 0.475 112 Y N -0.220 120.127 120.300 0.078 0.000 2.097 112 Y HA -0.284 4.321 4.550 0.091 0.000 0.282 112 Y C 1.992 177.754 175.900 -0.229 0.000 1.152 112 Y CA 2.224 60.239 58.100 -0.141 0.000 1.136 112 Y CB -0.826 37.522 38.460 -0.187 0.000 0.975 112 Y HN 0.074 nan 8.280 nan 0.000 0.498 113 F N -1.708 118.376 119.950 0.224 0.000 2.325 113 F HA -0.115 4.466 4.527 0.090 0.000 0.299 113 F C 2.134 177.970 175.800 0.060 0.000 1.090 113 F CA 0.732 58.862 58.000 0.216 0.000 1.392 113 F CB -0.855 38.303 39.000 0.263 0.000 1.053 113 F HN 0.122 nan 8.300 nan 0.000 0.521 114 F N 1.515 121.302 119.950 -0.271 0.000 2.075 114 F HA -0.194 4.386 4.527 0.089 0.000 0.297 114 F C 2.257 177.810 175.800 -0.412 0.000 1.113 114 F CA 1.506 59.271 58.000 -0.392 0.000 1.218 114 F CB -1.065 37.582 39.000 -0.589 0.000 0.984 114 F HN -0.057 nan 8.300 nan 0.000 0.472 115 N N -0.467 117.903 118.700 -0.550 0.000 2.069 115 N HA -0.219 4.575 4.740 0.091 0.000 0.191 115 N C 1.876 176.634 175.510 -1.253 0.000 1.031 115 N CA 1.480 53.880 53.050 -1.084 0.000 0.852 115 N CB -0.629 37.099 38.487 -1.266 0.000 1.018 115 N HN 0.425 nan 8.380 nan 0.000 0.423 116 H N -0.534 118.155 119.070 -0.635 0.000 2.462 116 H HA -0.059 4.552 4.556 0.091 0.000 0.292 116 H C 1.829 176.975 175.328 -0.303 0.000 1.049 116 H CA 0.451 56.303 56.048 -0.326 0.000 1.334 116 H CB -0.314 29.373 29.762 -0.125 0.000 1.404 116 H HN 0.207 nan 8.280 nan 0.000 0.544 117 F N 1.238 120.877 119.950 -0.517 0.000 2.069 117 F HA -0.256 4.325 4.527 0.089 0.000 0.298 117 F C 2.472 178.078 175.800 -0.322 0.000 1.113 117 F CA 1.170 58.653 58.000 -0.861 0.000 1.214 117 F CB -0.783 37.872 39.000 -0.575 0.000 0.978 117 F HN 0.075 nan 8.300 nan 0.000 0.474 118 C N 0.330 119.424 119.300 -0.344 0.000 2.413 118 C HA -0.202 4.313 4.460 0.091 0.000 0.276 118 C C 2.708 177.573 174.990 -0.208 0.000 1.236 118 C CA 0.884 59.715 59.018 -0.312 0.000 1.735 118 C CB -1.739 25.877 27.740 -0.206 0.000 2.031 118 C HN 0.480 nan 8.230 nan 0.000 0.474 119 F N 0.145 119.982 119.950 -0.189 0.000 2.186 119 F HA -0.062 4.519 4.527 0.091 0.000 0.299 119 F C 2.278 178.049 175.800 -0.048 0.000 1.090 119 F CA 0.989 58.908 58.000 -0.135 0.000 1.307 119 F CB -1.788 37.082 39.000 -0.215 0.000 1.019 119 F HN 0.337 nan 8.300 nan 0.000 0.489 120 Y N 0.805 121.081 120.300 -0.040 0.000 2.181 120 Y HA -0.204 4.400 4.550 0.091 0.000 0.288 120 Y C 2.208 178.034 175.900 -0.125 0.000 1.146 120 Y CA 1.345 59.409 58.100 -0.059 0.000 1.164 120 Y CB -0.525 37.841 38.460 -0.157 0.000 0.982 120 Y HN -0.077 nan 8.280 nan 0.000 0.515 121 I N 0.410 120.682 120.570 -0.496 0.000 2.252 121 I HA -0.288 3.937 4.170 0.091 0.000 0.245 121 I C 2.510 178.501 176.117 -0.211 0.000 1.102 121 I CA 1.442 62.438 61.300 -0.507 0.000 1.385 121 I CB -1.182 36.527 38.000 -0.484 0.000 1.064 121 I HN 0.350 nan 8.210 nan 0.000 0.414 122 I N 1.025 121.502 120.570 -0.155 0.000 2.142 122 I HA -0.321 3.904 4.170 0.091 0.000 0.240 122 I C 2.209 178.305 176.117 -0.034 0.000 1.078 122 I CA 1.336 62.540 61.300 -0.161 0.000 1.343 122 I CB -0.487 37.358 38.000 -0.258 0.000 1.046 122 I HN 0.260 nan 8.210 nan 0.000 0.405 123 N N 0.540 119.252 118.700 0.021 0.000 2.223 123 N HA -0.158 4.637 4.740 0.091 0.000 0.185 123 N C 1.669 177.179 175.510 0.000 0.000 1.016 123 N CA 1.035 54.113 53.050 0.047 0.000 0.863 123 N CB -0.254 38.306 38.487 0.121 0.000 0.983 123 N HN 0.370 nan 8.380 nan 0.000 0.429 124 E N -0.323 119.831 120.200 -0.076 0.000 2.285 124 E HA -0.028 4.377 4.350 0.091 0.000 0.194 124 E C 1.451 178.061 176.600 0.016 0.000 0.997 124 E CA 0.976 57.330 56.400 -0.077 0.000 0.845 124 E CB 0.035 29.571 29.700 -0.274 0.000 0.782 124 E HN 0.593 nan 8.360 nan 0.000 0.491 125 T N -2.756 111.827 114.554 0.048 0.000 2.975 125 T HA 0.085 4.490 4.350 0.091 0.000 0.261 125 T C 1.594 176.376 174.700 0.136 0.000 0.984 125 T CA -0.127 62.066 62.100 0.156 0.000 0.911 125 T CB 0.112 69.067 68.868 0.146 0.000 1.127 125 T HN 0.116 nan 8.240 nan 0.000 0.514 126 K N 2.507 122.974 120.400 0.110 0.000 2.152 126 K HA -0.202 4.173 4.320 0.091 0.000 0.206 126 K C 1.998 178.563 176.600 -0.058 0.000 1.048 126 K CA 1.862 58.212 56.287 0.104 0.000 0.933 126 K CB -0.583 31.929 32.500 0.020 0.000 0.721 126 K HN 0.680 nan 8.250 nan 0.000 0.447 127 E N 0.226 120.285 120.200 -0.235 0.000 2.265 127 E HA -0.202 4.203 4.350 0.091 0.000 0.196 127 E C 0.676 176.998 176.600 -0.463 0.000 0.996 127 E CA 0.987 57.130 56.400 -0.428 0.000 0.832 127 E CB -0.308 28.995 29.700 -0.662 0.000 0.756 127 E HN 0.551 nan 8.360 nan 0.000 0.491 128 Y N 0.664 120.936 120.300 -0.047 0.000 2.467 128 Y HA 0.452 5.056 4.550 0.090 0.000 0.250 128 Y C 0.643 176.578 175.900 0.058 0.000 1.155 128 Y CA -0.307 57.787 58.100 -0.010 0.000 1.249 128 Y CB 0.726 39.170 38.460 -0.027 0.000 1.146 128 Y HN 0.074 nan 8.280 nan 0.000 0.524 129 A N 0.494 123.359 122.820 0.075 0.000 2.271 129 A HA 0.440 4.814 4.320 0.091 0.000 0.317 129 A C 0.814 178.378 177.584 -0.034 0.000 1.245 129 A CA -0.405 51.585 52.037 -0.078 0.000 0.857 129 A CB 0.615 19.382 19.000 -0.389 0.000 1.175 129 A HN 0.304 nan 8.150 nan 0.000 0.512 130 L N 2.656 123.870 121.223 -0.016 0.000 2.156 130 L HA 0.361 4.756 4.340 0.091 0.000 0.208 130 L C 0.841 177.704 176.870 -0.011 0.000 1.095 130 L CA 2.244 57.093 54.840 0.015 0.000 0.770 130 L CB -0.471 41.616 42.059 0.048 0.000 0.914 130 L HN 0.932 nan 8.230 nan 0.000 0.439 131 A N -3.161 119.601 122.820 -0.097 0.000 2.599 131 A HA 0.580 4.955 4.320 0.091 0.000 0.290 131 A C -1.882 175.542 177.584 -0.267 0.000 1.101 131 A CA -0.543 51.455 52.037 -0.064 0.000 0.674 131 A CB 0.436 19.440 19.000 0.006 0.000 1.277 131 A HN 0.039 nan 8.150 nan 0.000 0.419 132 Y N 0.249 120.498 120.300 -0.085 0.000 2.429 132 Y HA 0.645 5.248 4.550 0.090 0.000 0.342 132 Y C 0.230 176.067 175.900 -0.104 0.000 1.004 132 Y CA -0.350 57.682 58.100 -0.113 0.000 1.075 132 Y CB 2.356 40.708 38.460 -0.179 0.000 1.214 132 Y HN 0.676 nan 8.280 nan 0.000 0.455 133 K N 3.231 123.661 120.400 0.050 0.000 2.413 133 K HA 0.594 4.969 4.320 0.091 0.000 0.257 133 K C -1.664 174.998 176.600 0.103 0.000 0.946 133 K CA -0.783 55.536 56.287 0.054 0.000 0.823 133 K CB 0.813 33.319 32.500 0.009 0.000 1.109 133 K HN 0.634 nan 8.250 nan 0.000 0.427 134 M N 3.374 123.064 119.600 0.151 0.000 2.149 134 M HA 0.271 4.805 4.480 0.091 0.000 0.342 134 M C -0.413 176.115 176.300 0.381 0.000 1.068 134 M CA -0.598 54.862 55.300 0.266 0.000 0.991 134 M CB 1.375 34.092 32.600 0.194 0.000 1.596 134 M HN 0.403 nan 8.290 nan 0.000 0.439 135 N N 2.110 121.090 118.700 0.467 0.000 2.422 135 N HA 0.067 4.862 4.740 0.091 0.000 0.264 135 N C 0.480 176.461 175.510 0.786 0.000 1.063 135 N CA 0.038 53.413 53.050 0.542 0.000 0.959 135 N CB 0.489 39.303 38.487 0.545 0.000 1.087 135 N HN 0.589 nan 8.380 nan 0.000 0.483 136 F N 4.437 124.655 119.950 0.445 0.000 2.154 136 F HA -0.162 4.415 4.527 0.084 0.000 0.301 136 F C 2.062 178.138 175.800 0.460 0.000 1.087 136 F CA 1.510 59.775 58.000 0.441 0.000 1.274 136 F CB -0.717 38.456 39.000 0.289 0.000 1.009 136 F HN 0.662 nan 8.300 nan 0.000 0.485 137 A N -0.196 122.829 122.820 0.342 0.000 1.917 137 A HA -0.250 4.125 4.320 0.091 0.000 0.219 137 A C 2.164 179.690 177.584 -0.096 0.000 1.182 137 A CA 1.886 53.907 52.037 -0.028 0.000 0.633 137 A CB -1.657 17.263 19.000 -0.134 0.000 0.819 137 A HN 0.390 nan 8.150 nan 0.000 0.448 138 F N -2.144 117.897 119.950 0.153 0.000 2.333 138 F HA -0.105 4.475 4.527 0.088 0.000 0.300 138 F C 1.495 177.308 175.800 0.021 0.000 1.083 138 F CA 1.028 59.040 58.000 0.019 0.000 1.395 138 F CB -0.337 38.633 39.000 -0.050 0.000 1.056 138 F HN 0.313 nan 8.300 nan 0.000 0.529 139 Y N -1.173 119.397 120.300 0.450 0.000 2.468 139 Y HA 0.215 4.818 4.550 0.088 0.000 0.268 139 Y C 1.515 177.578 175.900 0.272 0.000 1.177 139 Y CA 0.024 58.423 58.100 0.499 0.000 1.265 139 Y CB -0.110 38.634 38.460 0.472 0.000 1.103 139 Y HN 0.022 nan 8.280 nan 0.000 0.522 140 L N -0.476 120.814 121.223 0.111 0.000 2.537 140 L HA 0.139 4.534 4.340 0.091 0.000 0.224 140 L C -0.800 175.960 176.870 -0.183 0.000 1.065 140 L CA -0.034 54.758 54.840 -0.079 0.000 0.860 140 L CB -0.794 41.101 42.059 -0.272 0.000 1.086 140 L HN 0.027 nan 8.230 nan 0.000 0.482 141 P HA -0.128 nan 4.420 nan 0.000 0.228 141 P C 0.320 177.290 177.300 -0.549 0.000 1.151 141 P CA 1.260 64.011 63.100 -0.582 0.000 0.770 141 P CB -0.051 31.162 31.700 -0.813 0.000 0.786 142 Y N -1.663 118.705 120.300 0.114 0.000 2.555 142 Y HA 0.454 5.060 4.550 0.093 0.000 0.259 142 Y C 1.774 177.748 175.900 0.123 0.000 1.179 142 Y CA -0.044 58.130 58.100 0.123 0.000 1.230 142 Y CB -0.527 38.094 38.460 0.269 0.000 1.146 142 Y HN -0.045 nan 8.280 nan 0.000 0.526 143 G N 0.988 109.872 108.800 0.140 0.000 2.539 143 G HA2 -0.386 3.629 3.960 0.091 0.000 0.256 143 G HA3 -0.386 3.629 3.960 0.091 0.000 0.256 143 G C 1.342 176.349 174.900 0.178 0.000 1.233 143 G CA 0.540 45.709 45.100 0.116 0.000 0.936 143 G HN 0.571 nan 8.290 nan 0.000 0.571 144 S N -0.070 115.715 115.700 0.143 0.000 2.419 144 S HA -0.031 4.494 4.470 0.091 0.000 0.233 144 S C 2.511 177.247 174.600 0.227 0.000 1.016 144 S CA 1.839 60.129 58.200 0.151 0.000 0.974 144 S CB -0.218 63.036 63.200 0.091 0.000 0.786 144 S HN 1.467 nan 8.310 nan 0.000 0.492 145 L N 1.941 123.327 121.223 0.271 0.000 1.997 145 L HA -0.102 4.292 4.340 0.091 0.000 0.216 145 L C 2.552 179.707 176.870 0.476 0.000 1.074 145 L CA 2.045 57.108 54.840 0.372 0.000 0.763 145 L CB -1.209 41.117 42.059 0.446 0.000 0.890 145 L HN 0.459 nan 8.230 nan 0.000 0.434 146 G N -1.334 107.791 108.800 0.541 0.000 2.443 146 G HA2 -0.168 3.847 3.960 0.091 0.000 0.219 146 G HA3 -0.168 3.847 3.960 0.091 0.000 0.219 146 G C 1.439 176.601 174.900 0.436 0.000 1.131 146 G CA 0.830 46.257 45.100 0.545 0.000 0.775 146 G HN 0.366 nan 8.290 nan 0.000 0.547 147 V N 1.002 121.152 119.914 0.393 0.000 2.548 147 V HA -0.099 4.075 4.120 0.091 0.000 0.249 147 V C 2.453 178.756 176.094 0.348 0.000 1.055 147 V CA 1.818 64.353 62.300 0.390 0.000 1.065 147 V CB -0.261 31.767 31.823 0.341 0.000 0.681 147 V HN 0.219 nan 8.190 nan 0.000 0.462 148 D N 0.307 120.909 120.400 0.336 0.000 2.117 148 D HA -0.122 4.572 4.640 0.091 0.000 0.197 148 D C 2.218 178.696 176.300 0.297 0.000 0.987 148 D CA 1.207 55.422 54.000 0.359 0.000 0.829 148 D CB -0.260 40.789 40.800 0.415 0.000 0.961 148 D HN 0.294 nan 8.370 nan 0.000 0.460 149 V N 1.120 121.143 119.914 0.182 0.000 2.287 149 V HA -0.243 3.932 4.120 0.091 0.000 0.248 149 V C 2.544 178.606 176.094 -0.054 0.000 1.053 149 V CA 1.244 63.437 62.300 -0.178 0.000 1.027 149 V CB -0.523 30.887 31.823 -0.688 0.000 0.646 149 V HN 0.150 nan 8.190 nan 0.000 0.447 150 L N 0.412 121.658 121.223 0.038 0.000 2.012 150 L HA -0.182 4.212 4.340 0.091 0.000 0.210 150 L C 2.441 179.386 176.870 0.125 0.000 1.073 150 L CA 2.285 57.088 54.840 -0.062 0.000 0.748 150 L CB -0.762 41.255 42.059 -0.071 0.000 0.891 150 L HN 0.269 nan 8.230 nan 0.000 0.431 151 K N 0.059 120.555 120.400 0.161 0.000 2.044 151 K HA -0.208 4.166 4.320 0.091 0.000 0.210 151 K C 1.896 178.589 176.600 0.155 0.000 1.049 151 K CA 1.949 58.309 56.287 0.121 0.000 0.927 151 K CB -0.522 32.085 32.500 0.178 0.000 0.713 151 K HN 0.401 nan 8.250 nan 0.000 0.443 152 N N -0.071 118.743 118.700 0.190 0.000 2.188 152 N HA -0.113 4.681 4.740 0.091 0.000 0.184 152 N C 1.754 177.449 175.510 0.309 0.000 1.018 152 N CA 1.323 54.553 53.050 0.300 0.000 0.858 152 N CB -0.346 38.322 38.487 0.301 0.000 0.989 152 N HN 0.030 nan 8.380 nan 0.000 0.426 153 V N 0.708 120.731 119.914 0.182 0.000 2.261 153 V HA -0.207 3.967 4.120 0.091 0.000 0.246 153 V C 1.916 177.992 176.094 -0.030 0.000 1.047 153 V CA 1.455 63.806 62.300 0.086 0.000 1.015 153 V CB -0.677 31.122 31.823 -0.040 0.000 0.642 153 V HN 0.110 nan 8.190 nan 0.000 0.446 154 F N 0.445 120.349 119.950 -0.078 0.000 2.171 154 F HA -0.159 4.421 4.527 0.089 0.000 0.300 154 F C 2.308 178.077 175.800 -0.051 0.000 1.090 154 F CA 1.799 59.741 58.000 -0.096 0.000 1.293 154 F CB -0.470 38.438 39.000 -0.155 0.000 1.013 154 F HN 0.203 nan 8.300 nan 0.000 0.486 155 D N -1.248 119.248 120.400 0.160 0.000 2.144 155 D HA -0.215 4.479 4.640 0.091 0.000 0.199 155 D C 2.013 178.306 176.300 -0.012 0.000 0.984 155 D CA 1.071 55.169 54.000 0.164 0.000 0.834 155 D CB -0.558 40.423 40.800 0.302 0.000 0.955 155 D HN 0.233 nan 8.370 nan 0.000 0.465 156 Y N 1.455 121.404 120.300 -0.585 0.000 2.145 156 Y HA -0.102 4.502 4.550 0.090 0.000 0.286 156 Y C 2.166 177.749 175.900 -0.529 0.000 1.145 156 Y CA 1.054 58.429 58.100 -1.209 0.000 1.148 156 Y CB -0.634 37.117 38.460 -1.180 0.000 0.981 156 Y HN -0.081 nan 8.280 nan 0.000 0.507 157 L N -0.825 120.129 121.223 -0.448 0.000 2.083 157 L HA -0.276 4.119 4.340 0.091 0.000 0.209 157 L C 2.690 179.415 176.870 -0.240 0.000 1.083 157 L CA 1.729 56.306 54.840 -0.437 0.000 0.752 157 L CB -0.851 40.957 42.059 -0.418 0.000 0.899 157 L HN 0.339 nan 8.230 nan 0.000 0.433 158 H N -0.601 118.374 119.070 -0.159 0.000 2.353 158 H HA -0.226 4.384 4.556 0.090 0.000 0.300 158 H C 2.252 177.557 175.328 -0.039 0.000 1.090 158 H CA 1.923 57.939 56.048 -0.054 0.000 1.327 158 H CB -0.057 29.718 29.762 0.022 0.000 1.383 158 H HN 0.437 nan 8.280 nan 0.000 0.508 159 H N 0.718 119.773 119.070 -0.026 0.000 2.352 159 H HA -0.098 4.512 4.556 0.090 0.000 0.299 159 H C 2.171 177.403 175.328 -0.161 0.000 1.097 159 H CA 1.501 57.535 56.048 -0.024 0.000 1.311 159 H CB 0.022 29.797 29.762 0.021 0.000 1.377 159 H HN 0.324 nan 8.280 nan 0.000 0.504 160 L N 0.278 121.299 121.223 -0.336 0.000 2.492 160 L HA -0.064 4.330 4.340 0.091 0.000 0.223 160 L C 0.911 177.608 176.870 -0.288 0.000 1.132 160 L CA 0.521 55.128 54.840 -0.388 0.000 0.850 160 L CB -0.244 41.505 42.059 -0.518 0.000 0.966 160 L HN 0.346 nan 8.230 nan 0.000 0.454 161 N N -0.082 118.453 118.700 -0.275 0.000 2.725 161 N HA -0.172 4.623 4.740 0.091 0.000 0.249 161 N C -0.534 174.876 175.510 -0.166 0.000 1.103 161 N CA 0.349 53.254 53.050 -0.241 0.000 0.707 161 N CB -1.185 37.176 38.487 -0.211 0.000 1.043 161 N HN 0.038 nan 8.380 nan 0.000 0.553 162 V N 0.777 120.594 119.914 -0.162 0.000 2.498 162 V HA 0.360 4.534 4.120 0.091 0.000 0.279 162 V C -1.661 174.415 176.094 -0.030 0.000 1.048 162 V CA -1.238 61.019 62.300 -0.071 0.000 0.967 162 V CB 1.289 33.093 31.823 -0.032 0.000 0.988 162 V HN 0.106 nan 8.190 nan 0.000 0.473 163 P HA 0.134 nan 4.420 nan 0.000 0.265 163 P C -0.278 177.064 177.300 0.069 0.000 1.187 163 P CA 0.333 63.467 63.100 0.057 0.000 0.766 163 P CB 0.270 32.019 31.700 0.082 0.000 0.820 164 T N 0.647 115.254 114.554 0.088 0.000 2.893 164 T HA 0.804 5.209 4.350 0.091 0.000 0.291 164 T C -0.478 174.323 174.700 0.168 0.000 1.028 164 T CA -0.787 61.347 62.100 0.057 0.000 0.995 164 T CB 0.998 69.851 68.868 -0.026 0.000 1.051 164 T HN 0.136 nan 8.240 nan 0.000 0.470 165 I N 2.172 122.831 120.570 0.147 0.000 2.569 165 I HA 0.412 4.636 4.170 0.091 0.000 0.290 165 I C -1.308 174.958 176.117 0.249 0.000 1.088 165 I CA -1.169 60.254 61.300 0.206 0.000 1.047 165 I CB 2.226 40.306 38.000 0.134 0.000 1.237 165 I HN 0.498 nan 8.210 nan 0.000 0.421 166 L N 5.597 126.957 121.223 0.229 0.000 2.272 166 L HA 0.435 4.830 4.340 0.091 0.000 0.289 166 L C -0.346 176.598 176.870 0.123 0.000 1.032 166 L CA 0.134 55.091 54.840 0.194 0.000 0.810 166 L CB 0.922 42.913 42.059 -0.112 0.000 1.205 166 L HN 0.428 nan 8.230 nan 0.000 0.422 167 D N 4.981 125.491 120.400 0.183 0.000 2.468 167 D HA 0.119 4.813 4.640 0.091 0.000 0.218 167 D C 0.585 177.009 176.300 0.206 0.000 1.155 167 D CA 0.377 54.481 54.000 0.173 0.000 0.924 167 D CB 0.525 41.436 40.800 0.184 0.000 1.029 167 D HN 0.687 nan 8.370 nan 0.000 0.515 168 I N 1.739 122.383 120.570 0.124 0.000 4.323 168 I HA 0.091 4.316 4.170 0.091 0.000 0.328 168 I C 0.223 176.379 176.117 0.064 0.000 1.310 168 I CA -0.235 61.136 61.300 0.118 0.000 1.186 168 I CB 0.083 38.054 38.000 -0.048 0.000 1.130 168 I HN 0.177 nan 8.210 nan 0.000 0.411 169 K N 2.715 123.148 120.400 0.054 0.000 3.311 169 K HA -0.200 4.174 4.320 0.091 0.000 0.270 169 K C 0.113 176.696 176.600 -0.028 0.000 0.927 169 K CA 0.728 57.042 56.287 0.045 0.000 0.706 169 K CB -1.609 30.937 32.500 0.077 0.000 1.418 169 K HN 0.550 nan 8.250 nan 0.000 0.459 170 M N 0.370 119.893 119.600 -0.128 0.000 2.238 170 M HA 0.209 4.744 4.480 0.091 0.000 0.347 170 M C 0.026 176.242 176.300 -0.140 0.000 1.173 170 M CA 0.482 55.583 55.300 -0.331 0.000 1.147 170 M CB 0.508 32.763 32.600 -0.574 0.000 1.547 170 M HN 0.309 nan 8.290 nan 0.000 0.455 171 N N 0.304 118.947 118.700 -0.094 0.000 2.537 171 N HA 0.609 5.404 4.740 0.091 0.000 0.281 171 N C -2.048 173.540 175.510 0.130 0.000 1.097 171 N CA -0.820 52.258 53.050 0.047 0.000 0.964 171 N CB 1.907 40.442 38.487 0.081 0.000 1.588 171 N HN 0.790 nan 8.380 nan 0.000 0.511 172 D N 0.623 121.114 120.400 0.152 0.000 2.865 172 D HA 0.304 4.999 4.640 0.091 0.000 0.343 172 D C -0.807 175.567 176.300 0.123 0.000 1.372 172 D CA -0.546 53.553 54.000 0.166 0.000 0.862 172 D CB 1.534 42.484 40.800 0.249 0.000 1.425 172 D HN 0.554 nan 8.370 nan 0.000 0.501 173 I N -1.062 119.568 120.570 0.100 0.000 2.945 173 I HA 0.486 4.710 4.170 0.091 0.000 0.292 173 I C 1.625 177.794 176.117 0.086 0.000 1.093 173 I CA -0.047 61.297 61.300 0.074 0.000 1.336 173 I CB 0.597 38.628 38.000 0.051 0.000 1.435 173 I HN 0.396 nan 8.210 nan 0.000 0.593 174 G N 2.421 111.262 108.800 0.068 0.000 2.476 174 G HA2 -0.344 3.671 3.960 0.091 0.000 0.218 174 G HA3 -0.344 3.671 3.960 0.091 0.000 0.218 174 G C 1.337 176.287 174.900 0.084 0.000 1.164 174 G CA 1.244 46.386 45.100 0.071 0.000 0.768 174 G HN 0.940 nan 8.290 nan 0.000 0.560 175 N N -0.051 118.695 118.700 0.076 0.000 2.104 175 N HA -0.136 4.659 4.740 0.091 0.000 0.190 175 N C 2.130 177.738 175.510 0.164 0.000 1.024 175 N CA 1.868 54.977 53.050 0.098 0.000 0.853 175 N CB -0.151 38.377 38.487 0.070 0.000 1.008 175 N HN 0.278 nan 8.380 nan 0.000 0.424 176 T N 0.608 115.230 114.554 0.113 0.000 2.812 176 T HA -0.029 4.375 4.350 0.091 0.000 0.264 176 T C 2.070 176.866 174.700 0.160 0.000 1.042 176 T CA 0.695 62.846 62.100 0.085 0.000 1.140 176 T CB -0.228 68.653 68.868 0.023 0.000 0.870 176 T HN 0.023 nan 8.240 nan 0.000 0.445 177 V N 1.863 121.904 119.914 0.212 0.000 2.380 177 V HA -0.266 3.909 4.120 0.091 0.000 0.251 177 V C 2.400 178.619 176.094 0.209 0.000 1.063 177 V CA 1.677 64.148 62.300 0.285 0.000 1.055 177 V CB -0.575 31.369 31.823 0.202 0.000 0.657 177 V HN 0.522 nan 8.190 nan 0.000 0.455 178 K N -0.839 119.639 120.400 0.129 0.000 2.113 178 K HA -0.231 4.143 4.320 0.091 0.000 0.208 178 K C 2.030 178.584 176.600 -0.076 0.000 1.047 178 K CA 2.017 58.310 56.287 0.010 0.000 0.928 178 K CB -0.316 32.143 32.500 -0.069 0.000 0.716 178 K HN 0.610 nan 8.250 nan 0.000 0.446 179 H N -1.060 118.001 119.070 -0.015 0.000 2.395 179 H HA -0.042 4.567 4.556 0.089 0.000 0.299 179 H C 1.622 176.931 175.328 -0.031 0.000 1.070 179 H CA 1.408 57.415 56.048 -0.068 0.000 1.356 179 H CB -0.265 29.399 29.762 -0.163 0.000 1.401 179 H HN 0.235 nan 8.280 nan 0.000 0.524 180 Y N 0.580 120.958 120.300 0.129 0.000 2.128 180 Y HA -0.254 4.356 4.550 0.100 0.000 0.284 180 Y C 2.854 178.774 175.900 0.032 0.000 1.154 180 Y CA 1.098 59.248 58.100 0.084 0.000 1.149 180 Y CB 0.015 38.513 38.460 0.063 0.000 0.976 180 Y HN 0.057 nan 8.280 nan 0.000 0.505 181 R N 0.979 121.597 120.500 0.197 0.000 2.096 181 R HA -0.228 4.166 4.340 0.091 0.000 0.240 181 R C 2.038 178.358 176.300 0.032 0.000 1.139 181 R CA 2.057 58.226 56.100 0.115 0.000 0.952 181 R CB -0.142 30.211 30.300 0.088 0.000 0.854 181 R HN 0.320 nan 8.270 nan 0.000 0.436 182 K N -0.451 119.966 120.400 0.029 0.000 2.009 182 K HA -0.204 4.170 4.320 0.091 0.000 0.210 182 K C 1.995 178.640 176.600 0.076 0.000 1.049 182 K CA 1.795 58.097 56.287 0.026 0.000 0.929 182 K CB -0.458 32.040 32.500 -0.004 0.000 0.714 182 K HN 0.131 nan 8.250 nan 0.000 0.440 183 F N 2.002 121.912 119.950 -0.067 0.000 2.069 183 F HA -0.186 4.393 4.527 0.087 0.000 0.298 183 F C 1.910 177.591 175.800 -0.198 0.000 1.113 183 F CA 1.374 59.322 58.000 -0.087 0.000 1.214 183 F CB -0.298 38.636 39.000 -0.111 0.000 0.978 183 F HN -0.093 nan 8.300 nan 0.000 0.474 184 I N -1.315 118.968 120.570 -0.480 0.000 2.202 184 I HA -0.275 3.950 4.170 0.091 0.000 0.242 184 I C 1.903 177.452 176.117 -0.947 0.000 1.091 184 I CA 1.324 62.050 61.300 -0.957 0.000 1.368 184 I CB -0.458 36.909 38.000 -1.054 0.000 1.058 184 I HN 0.058 nan 8.210 nan 0.000 0.410 185 F N -0.095 119.627 119.950 -0.380 0.000 2.559 185 F HA 0.033 4.612 4.527 0.087 0.000 0.286 185 F C 2.050 177.714 175.800 -0.227 0.000 1.108 185 F CA 0.383 58.148 58.000 -0.392 0.000 1.436 185 F CB -0.316 38.165 39.000 -0.865 0.000 1.130 185 F HN -0.033 nan 8.300 nan 0.000 0.584 186 D N -1.230 119.160 120.400 -0.016 0.000 2.197 186 D HA -0.113 4.581 4.640 0.091 0.000 0.212 186 D C 1.845 178.139 176.300 -0.010 0.000 0.963 186 D CA 1.054 55.068 54.000 0.023 0.000 0.864 186 D CB -0.504 40.329 40.800 0.054 0.000 1.009 186 D HN 0.188 nan 8.370 nan 0.000 0.479 187 Y N 1.347 121.557 120.300 -0.150 0.000 2.177 187 Y HA 0.068 4.672 4.550 0.090 0.000 0.291 187 Y C 2.142 177.892 175.900 -0.249 0.000 1.117 187 Y CA 1.141 59.153 58.100 -0.147 0.000 1.114 187 Y CB -0.329 38.096 38.460 -0.058 0.000 1.017 187 Y HN -0.187 nan 8.280 nan 0.000 0.505 188 L N -0.045 120.877 121.223 -0.501 0.000 2.313 188 L HA -0.031 4.364 4.340 0.091 0.000 0.214 188 L C 0.667 177.313 176.870 -0.373 0.000 1.119 188 L CA 0.842 55.288 54.840 -0.656 0.000 0.809 188 L CB -0.310 41.008 42.059 -1.236 0.000 0.933 188 L HN 0.189 nan 8.230 nan 0.000 0.449 189 R N -0.132 120.219 120.500 -0.249 0.000 3.525 189 R HA -0.154 4.240 4.340 0.091 0.000 0.276 189 R C 0.498 176.869 176.300 0.119 0.000 1.116 189 R CA 0.401 56.486 56.100 -0.024 0.000 0.745 189 R CB -2.201 28.055 30.300 -0.074 0.000 1.185 189 R HN 0.264 nan 8.270 nan 0.000 0.454 190 S N -0.056 115.619 115.700 -0.043 0.000 2.573 190 S HA -0.003 4.522 4.470 0.091 0.000 0.277 190 S C 1.220 176.005 174.600 0.309 0.000 1.346 190 S CA -0.436 57.845 58.200 0.135 0.000 1.034 190 S CB 0.699 63.783 63.200 -0.192 0.000 0.879 190 S HN 0.199 nan 8.310 nan 0.000 0.528 191 D N 1.014 121.599 120.400 0.309 0.000 2.234 191 D HA 0.089 4.784 4.640 0.091 0.000 0.205 191 D C 0.612 177.132 176.300 0.368 0.000 0.962 191 D CA 0.959 55.136 54.000 0.296 0.000 0.855 191 D CB 0.152 41.069 40.800 0.195 0.000 0.951 191 D HN 0.607 nan 8.370 nan 0.000 0.500 192 S N -1.170 114.748 115.700 0.364 0.000 2.611 192 S HA 0.584 5.109 4.470 0.091 0.000 0.268 192 S C -0.537 174.199 174.600 0.226 0.000 1.156 192 S CA -1.008 57.406 58.200 0.357 0.000 0.817 192 S CB 2.044 65.432 63.200 0.314 0.000 1.122 192 S HN 0.303 nan 8.310 nan 0.000 0.466 193 C N -0.254 119.190 119.300 0.241 0.000 3.340 193 C HA 0.979 5.494 4.460 0.091 0.000 0.333 193 C C 0.065 175.198 174.990 0.238 0.000 1.464 193 C CA -0.070 59.022 59.018 0.123 0.000 1.337 193 C CB 0.744 28.422 27.740 -0.103 0.000 1.740 193 C HN 1.348 nan 8.230 nan 0.000 0.450 194 T N -0.405 114.247 114.554 0.163 0.000 2.945 194 T HA 0.849 5.254 4.350 0.091 0.000 0.286 194 T C -0.301 174.467 174.700 0.113 0.000 1.025 194 T CA 0.121 62.337 62.100 0.194 0.000 1.039 194 T CB 1.483 70.448 68.868 0.162 0.000 1.068 194 T HN 2.246 nan 8.240 nan 0.000 0.497 195 A N 1.670 124.568 122.820 0.130 0.000 2.539 195 A HA 0.738 5.112 4.320 0.091 0.000 0.296 195 A C -1.049 176.600 177.584 0.108 0.000 1.073 195 A CA -0.963 51.124 52.037 0.083 0.000 0.700 195 A CB 1.668 20.717 19.000 0.081 0.000 1.296 195 A HN 0.832 nan 8.150 nan 0.000 0.405 196 N N 1.321 120.074 118.700 0.089 0.000 2.407 196 N HA 0.395 5.189 4.740 0.091 0.000 0.277 196 N C -0.248 175.337 175.510 0.126 0.000 0.995 196 N CA -0.533 52.586 53.050 0.115 0.000 0.903 196 N CB 1.274 39.821 38.487 0.101 0.000 1.218 196 N HN 0.754 nan 8.380 nan 0.000 0.487 197 I N 1.582 122.238 120.570 0.143 0.000 3.856 197 I HA 0.215 4.439 4.170 0.091 0.000 0.333 197 I C 0.838 177.032 176.117 0.128 0.000 1.525 197 I CA -0.639 60.733 61.300 0.121 0.000 1.173 197 I CB -0.276 37.787 38.000 0.104 0.000 1.175 197 I HN 0.359 nan 8.210 nan 0.000 0.424 198 Y N 2.012 122.336 120.300 0.040 0.000 2.241 198 Y HA -0.216 4.350 4.550 0.027 0.000 0.286 198 Y C 2.170 178.078 175.900 0.014 0.000 1.166 198 Y CA 1.932 60.043 58.100 0.019 0.000 1.203 198 Y CB -0.112 38.349 38.460 0.000 0.000 0.977 198 Y HN 0.282 nan 8.280 nan 0.000 0.529 199 M N -0.379 119.206 119.600 -0.025 0.000 2.296 199 M HA 0.088 4.622 4.480 0.091 0.000 0.265 199 M C 1.007 177.241 176.300 -0.109 0.000 1.064 199 M CA 1.235 56.473 55.300 -0.102 0.000 1.109 199 M CB -0.351 32.262 32.600 0.021 0.000 1.396 199 M HN 0.402 nan 8.290 nan 0.000 0.430 200 G N -0.787 107.978 108.800 -0.058 0.000 2.351 200 G HA2 -0.068 3.946 3.960 0.091 0.000 0.353 200 G HA3 -0.068 3.946 3.960 0.091 0.000 0.353 200 G C 0.076 174.982 174.900 0.011 0.000 1.358 200 G CA -0.199 44.881 45.100 -0.032 0.000 0.995 200 G HN 0.156 nan 8.290 nan 0.000 0.611 201 T N -2.507 112.058 114.554 0.018 0.000 3.065 201 T HA 0.113 4.517 4.350 0.091 0.000 0.252 201 T C 1.891 176.609 174.700 0.031 0.000 1.099 201 T CA 1.545 63.665 62.100 0.033 0.000 1.063 201 T CB 0.325 69.216 68.868 0.038 0.000 0.948 201 T HN 0.459 nan 8.240 nan 0.000 0.506 202 Q N 1.892 121.707 119.800 0.024 0.000 2.234 202 Q HA -0.051 4.343 4.340 0.091 0.000 0.206 202 Q C 2.259 178.278 176.000 0.031 0.000 0.980 202 Q CA 1.738 57.556 55.803 0.024 0.000 0.869 202 Q CB -0.743 28.006 28.738 0.018 0.000 0.912 202 Q HN 0.879 nan 8.270 nan 0.000 0.436 203 M N -1.821 117.802 119.600 0.038 0.000 2.267 203 M HA -0.152 4.382 4.480 0.091 0.000 0.263 203 M C 1.369 177.700 176.300 0.051 0.000 1.063 203 M CA 1.558 56.889 55.300 0.052 0.000 1.090 203 M CB -0.393 32.245 32.600 0.063 0.000 1.392 203 M HN 0.164 nan 8.290 nan 0.000 0.422 204 L N 0.213 121.462 121.223 0.042 0.000 2.187 204 L HA -0.145 4.249 4.340 0.091 0.000 0.213 204 L C 3.020 179.905 176.870 0.024 0.000 1.100 204 L CA 1.182 56.043 54.840 0.034 0.000 0.765 204 L CB -0.932 41.143 42.059 0.026 0.000 0.904 204 L HN 0.464 nan 8.230 nan 0.000 0.437 205 R N 0.331 120.844 120.500 0.022 0.000 2.120 205 R HA -0.164 4.231 4.340 0.091 0.000 0.234 205 R C 1.132 177.433 176.300 0.002 0.000 1.123 205 R CA 1.548 57.653 56.100 0.007 0.000 0.975 205 R CB -0.145 30.161 30.300 0.011 0.000 0.866 205 R HN 0.423 nan 8.270 nan 0.000 0.446 206 D N -0.314 120.103 120.400 0.027 0.000 2.360 206 D HA -0.034 4.660 4.640 0.091 0.000 0.210 206 D C 1.405 177.741 176.300 0.061 0.000 1.047 206 D CA 0.232 54.254 54.000 0.037 0.000 0.854 206 D CB 0.385 41.215 40.800 0.051 0.000 0.936 206 D HN 0.205 nan 8.370 nan 0.000 0.514 207 I N -0.212 120.401 120.570 0.071 0.000 3.081 207 I HA -0.030 4.195 4.170 0.091 0.000 0.274 207 I C 1.674 177.838 176.117 0.077 0.000 1.178 207 I CA 0.723 62.089 61.300 0.109 0.000 1.460 207 I CB 0.219 38.301 38.000 0.136 0.000 1.137 207 I HN -0.136 nan 8.210 nan 0.000 0.443 208 C N 0.584 119.900 119.300 0.027 0.000 2.594 208 C HA 0.387 4.901 4.460 0.091 0.000 0.265 208 C C 0.491 175.425 174.990 -0.094 0.000 1.351 208 C CA -0.239 58.762 59.018 -0.028 0.000 1.744 208 C CB -1.198 26.513 27.740 -0.048 0.000 1.890 208 C HN 0.196 nan 8.230 nan 0.000 0.551 209 L N 1.256 122.422 121.223 -0.095 0.000 2.422 209 L HA 0.427 4.821 4.340 0.091 0.000 0.264 209 L C -0.198 176.609 176.870 -0.104 0.000 0.984 209 L CA -0.265 54.395 54.840 -0.301 0.000 0.819 209 L CB 1.228 43.070 42.059 -0.363 0.000 1.330 209 L HN 0.070 nan 8.230 nan 0.000 0.410 210 D N 0.954 121.277 120.400 -0.128 0.000 2.380 210 D HA 0.039 4.734 4.640 0.091 0.000 0.254 210 D C 0.919 177.174 176.300 -0.074 0.000 1.288 210 D CA -0.246 53.745 54.000 -0.015 0.000 1.008 210 D CB 0.526 41.340 40.800 0.023 0.000 1.099 210 D HN 0.611 nan 8.370 nan 0.000 0.537 211 E N 0.632 120.806 120.200 -0.044 0.000 2.038 211 E HA -0.299 4.106 4.350 0.091 0.000 0.195 211 E C 1.406 177.971 176.600 -0.058 0.000 1.000 211 E CA 1.581 57.954 56.400 -0.046 0.000 0.803 211 E CB -0.913 28.766 29.700 -0.035 0.000 0.750 211 E HN 0.861 nan 8.360 nan 0.000 0.448 212 E N 0.432 120.596 120.200 -0.060 0.000 2.472 212 E HA -0.033 4.372 4.350 0.091 0.000 0.200 212 E C 0.443 176.994 176.600 -0.082 0.000 1.046 212 E CA 0.680 57.045 56.400 -0.058 0.000 0.871 212 E CB -0.594 29.079 29.700 -0.045 0.000 0.806 212 E HN 0.260 nan 8.360 nan 0.000 0.533 213 C N 0.303 119.520 119.300 -0.138 0.000 4.456 213 C HA -0.158 4.357 4.460 0.091 0.000 0.288 213 C C 1.281 176.155 174.990 -0.194 0.000 1.374 213 C CA 1.329 60.224 59.018 -0.205 0.000 1.956 213 C CB -1.911 25.769 27.740 -0.100 0.000 1.255 213 C HN 0.549 nan 8.230 nan 0.000 0.788 214 K N -0.909 119.382 120.400 -0.181 0.000 2.399 214 K HA 0.206 4.581 4.320 0.091 0.000 0.196 214 K C 0.905 177.457 176.600 -0.080 0.000 1.117 214 K CA 0.269 56.518 56.287 -0.062 0.000 0.965 214 K CB 0.303 32.780 32.500 -0.037 0.000 0.983 214 K HN 0.479 nan 8.250 nan 0.000 0.531 215 R N 0.103 120.439 120.500 -0.273 0.000 2.532 215 R HA 0.352 4.746 4.340 0.091 0.000 0.295 215 R C -1.231 174.570 176.300 -0.832 0.000 0.968 215 R CA -0.624 55.236 56.100 -0.400 0.000 0.916 215 R CB 1.286 31.352 30.300 -0.390 0.000 1.124 215 R HN -0.066 nan 8.270 nan 0.000 0.463 216 Y N 1.219 121.048 120.300 -0.785 0.000 2.446 216 Y HA 0.420 5.024 4.550 0.090 0.000 0.345 216 Y C -0.749 174.541 175.900 -1.018 0.000 0.984 216 Y CA -0.701 56.978 58.100 -0.701 0.000 1.058 216 Y CB 1.735 39.962 38.460 -0.387 0.000 1.220 216 Y HN 0.422 nan 8.280 nan 0.000 0.455 217 Y N -0.289 119.788 120.300 -0.371 0.000 2.553 217 Y HA 0.553 5.157 4.550 0.091 0.000 0.347 217 Y C -0.229 175.346 175.900 -0.540 0.000 1.019 217 Y CA -1.252 56.442 58.100 -0.677 0.000 1.032 217 Y CB 2.242 39.859 38.460 -1.404 0.000 1.284 217 Y HN 0.404 nan 8.280 nan 0.000 0.466 218 S N 0.560 116.026 115.700 -0.391 0.000 2.565 218 S HA 0.728 5.253 4.470 0.091 0.000 0.290 218 S C -0.412 173.991 174.600 -0.328 0.000 1.150 218 S CA -0.562 57.264 58.200 -0.624 0.000 1.058 218 S CB 1.752 64.183 63.200 -1.281 0.000 1.032 218 S HN 0.633 nan 8.310 nan 0.000 0.510 219 T N 1.193 115.514 114.554 -0.387 0.000 2.864 219 T HA 0.695 5.100 4.350 0.091 0.000 0.299 219 T C -1.943 172.602 174.700 -0.258 0.000 1.166 219 T CA -0.529 61.493 62.100 -0.129 0.000 1.007 219 T CB 0.454 69.339 68.868 0.028 0.000 1.219 219 T HN 0.343 nan 8.240 nan 0.000 0.506 220 F N 1.833 121.838 119.950 0.091 0.000 2.449 220 F HA 0.610 5.186 4.527 0.082 0.000 0.342 220 F C 0.124 176.000 175.800 0.128 0.000 1.127 220 F CA -0.798 57.278 58.000 0.126 0.000 0.975 220 F CB 1.878 40.974 39.000 0.160 0.000 1.146 220 F HN 0.203 nan 8.300 nan 0.000 0.444 221 V N 4.804 124.901 119.914 0.305 0.000 2.509 221 V HA 0.208 4.383 4.120 0.091 0.000 0.284 221 V C -0.045 176.236 176.094 0.311 0.000 1.047 221 V CA -0.780 61.684 62.300 0.274 0.000 0.952 221 V CB 1.295 33.272 31.823 0.258 0.000 0.988 221 V HN 0.378 nan 8.190 nan 0.000 0.469 222 L N 5.260 126.621 121.223 0.229 0.000 2.462 222 L HA 0.131 4.526 4.340 0.091 0.000 0.272 222 L C 0.804 177.789 176.870 0.192 0.000 1.166 222 L CA 0.959 55.915 54.840 0.193 0.000 0.880 222 L CB 0.823 42.970 42.059 0.147 0.000 1.142 222 L HN 0.503 nan 8.230 nan 0.000 0.473 223 V N 1.559 121.575 119.914 0.170 0.000 2.950 223 V HA 0.283 4.457 4.120 0.091 0.000 0.231 223 V C 0.582 176.729 176.094 0.087 0.000 1.205 223 V CA 0.330 62.707 62.300 0.128 0.000 1.239 223 V CB 0.272 32.123 31.823 0.046 0.000 1.050 223 V HN 0.579 nan 8.190 nan 0.000 0.498 224 K N 1.777 122.188 120.400 0.019 0.000 2.471 224 K HA 0.522 4.897 4.320 0.091 0.000 0.252 224 K C -0.760 175.820 176.600 -0.034 0.000 0.938 224 K CA -0.015 56.233 56.287 -0.066 0.000 0.796 224 K CB 2.256 34.620 32.500 -0.227 0.000 1.161 224 K HN 0.545 nan 8.250 nan 0.000 0.425 225 T N -1.817 112.722 114.554 -0.024 0.000 2.950 225 T HA 0.270 4.675 4.350 0.091 0.000 0.288 225 T C 1.221 175.900 174.700 -0.036 0.000 1.035 225 T CA -0.524 61.569 62.100 -0.011 0.000 1.028 225 T CB 1.316 70.195 68.868 0.019 0.000 1.109 225 T HN 0.534 nan 8.240 nan 0.000 0.514 226 T N -1.461 113.077 114.554 -0.026 0.000 3.081 226 T HA 0.063 4.467 4.350 0.091 0.000 0.255 226 T C 0.841 175.529 174.700 -0.021 0.000 1.113 226 T CA -0.391 61.687 62.100 -0.038 0.000 1.082 226 T CB -0.653 68.199 68.868 -0.026 0.000 0.939 226 T HN 0.788 nan 8.240 nan 0.000 0.506 227 N N 1.670 120.364 118.700 -0.011 0.000 2.453 227 N HA 0.238 5.032 4.740 0.091 0.000 0.253 227 N C 1.410 176.915 175.510 -0.008 0.000 1.252 227 N CA 0.335 53.381 53.050 -0.007 0.000 0.917 227 N CB 1.140 39.621 38.487 -0.010 0.000 1.117 227 N HN 0.152 nan 8.380 nan 0.000 0.442 228 A N 0.939 123.761 122.820 0.003 0.000 1.940 228 A HA -0.223 4.152 4.320 0.091 0.000 0.219 228 A C 1.175 178.788 177.584 0.048 0.000 1.176 228 A CA 1.780 53.834 52.037 0.029 0.000 0.631 228 A CB -0.522 18.495 19.000 0.028 0.000 0.814 228 A HN 0.868 nan 8.150 nan 0.000 0.446 229 D N -0.277 120.089 120.400 -0.056 0.000 2.395 229 D HA 0.017 4.711 4.640 0.091 0.000 0.226 229 D C 1.278 177.330 176.300 -0.414 0.000 1.146 229 D CA 0.764 54.611 54.000 -0.255 0.000 0.830 229 D CB -0.638 40.009 40.800 -0.255 0.000 0.958 229 D HN 0.424 nan 8.370 nan 0.000 0.501 230 S N 0.702 116.297 115.700 -0.175 0.000 2.474 230 S HA -0.228 4.297 4.470 0.091 0.000 0.235 230 S C 1.823 176.333 174.600 -0.150 0.000 0.997 230 S CA 0.646 58.767 58.200 -0.132 0.000 0.949 230 S CB -1.057 62.118 63.200 -0.042 0.000 0.766 230 S HN 0.592 nan 8.310 nan 0.000 0.517 231 H N 2.063 121.086 119.070 -0.079 0.000 2.524 231 H HA 0.098 4.713 4.556 0.098 0.000 0.282 231 H C 2.176 177.455 175.328 -0.081 0.000 1.016 231 H CA 1.028 57.044 56.048 -0.053 0.000 1.270 231 H CB -0.849 28.887 29.762 -0.043 0.000 1.394 231 H HN 0.700 nan 8.280 nan 0.000 0.568 232 I N -1.750 118.429 120.570 -0.651 0.000 2.264 232 I HA -0.211 4.014 4.170 0.091 0.000 0.248 232 I C 1.228 177.091 176.117 -0.423 0.000 1.111 232 I CA 1.638 62.576 61.300 -0.604 0.000 1.382 232 I CB -0.457 37.021 38.000 -0.870 0.000 1.060 232 I HN -0.072 nan 8.210 nan 0.000 0.418 233 F N 0.598 120.529 119.950 -0.032 0.000 2.557 233 F HA 0.231 4.822 4.527 0.106 0.000 0.278 233 F C 2.568 178.410 175.800 0.070 0.000 1.051 233 F CA 0.037 58.051 58.000 0.023 0.000 1.357 233 F CB -0.859 38.145 39.000 0.007 0.000 1.104 233 F HN -0.088 nan 8.300 nan 0.000 0.654 234 Q N 0.483 120.420 119.800 0.229 0.000 2.167 234 Q HA -0.137 4.258 4.340 0.091 0.000 0.202 234 Q C 1.029 177.199 176.000 0.284 0.000 0.970 234 Q CA 1.863 57.805 55.803 0.233 0.000 0.855 234 Q CB -0.264 28.567 28.738 0.157 0.000 0.911 234 Q HN 0.477 nan 8.270 nan 0.000 0.438 235 N N -1.193 117.644 118.700 0.228 0.000 2.516 235 N HA 0.060 4.855 4.740 0.091 0.000 0.197 235 N C 1.248 176.866 175.510 0.180 0.000 1.064 235 N CA -0.115 53.080 53.050 0.243 0.000 0.866 235 N CB 0.378 38.991 38.487 0.210 0.000 1.255 235 N HN -0.057 nan 8.380 nan 0.000 0.447 236 R N 0.634 121.231 120.500 0.161 0.000 2.115 236 R HA 0.124 4.519 4.340 0.091 0.000 0.226 236 R C 0.291 176.671 176.300 0.132 0.000 1.100 236 R CA 0.353 56.533 56.100 0.134 0.000 0.980 236 R CB -0.646 29.724 30.300 0.118 0.000 0.875 236 R HN 0.255 nan 8.270 nan 0.000 0.445 237 L N 1.476 122.797 121.223 0.163 0.000 2.417 237 L HA 0.103 4.498 4.340 0.091 0.000 0.268 237 L C 0.590 177.522 176.870 0.104 0.000 1.158 237 L CA -0.097 54.828 54.840 0.142 0.000 0.819 237 L CB 1.092 43.255 42.059 0.172 0.000 1.112 237 L HN 0.137 nan 8.230 nan 0.000 0.458 238 S N 2.374 118.119 115.700 0.074 0.000 2.625 238 S HA 0.765 5.290 4.470 0.091 0.000 0.271 238 S C -1.371 173.248 174.600 0.031 0.000 1.161 238 S CA -0.890 57.336 58.200 0.044 0.000 0.820 238 S CB 2.056 65.278 63.200 0.037 0.000 1.137 238 S HN 0.413 nan 8.310 nan 0.000 0.470 239 L N 1.111 122.342 121.223 0.014 0.000 2.476 239 L HA 0.646 5.040 4.340 0.091 0.000 0.269 239 L C -1.179 175.693 176.870 0.002 0.000 0.965 239 L CA 0.338 55.184 54.840 0.010 0.000 0.845 239 L CB 1.106 43.170 42.059 0.009 0.000 1.259 239 L HN 0.849 nan 8.230 nan 0.000 0.403 240 D N 4.483 124.886 120.400 0.006 0.000 2.723 240 D HA -0.161 4.534 4.640 0.091 0.000 0.236 240 D C 1.089 177.388 176.300 -0.002 0.000 1.138 240 D CA 1.796 55.798 54.000 0.002 0.000 0.676 240 D CB -1.094 39.706 40.800 0.000 0.000 1.069 240 D HN 1.369 nan 8.370 nan 0.000 0.430 241 G N -0.816 107.985 108.800 0.000 0.000 2.176 241 G HA2 -0.360 3.655 3.960 0.091 0.000 0.253 241 G HA3 -0.360 3.655 3.960 0.091 0.000 0.253 241 G C 0.293 175.184 174.900 -0.014 0.000 0.979 241 G CA 0.629 45.728 45.100 -0.002 0.000 0.641 241 G HN 0.471 nan 8.290 nan 0.000 0.530 242 K N 1.093 121.478 120.400 -0.026 0.000 2.206 242 K HA 0.444 4.818 4.320 0.091 0.000 0.264 242 K C 0.235 176.794 176.600 -0.067 0.000 0.967 242 K CA -0.582 55.668 56.287 -0.062 0.000 0.844 242 K CB 1.465 33.923 32.500 -0.069 0.000 1.099 242 K HN 0.383 nan 8.250 nan 0.000 0.441 243 E N 0.924 121.058 120.200 -0.110 0.000 2.418 243 E HA -0.041 4.363 4.350 0.091 0.000 0.261 243 E C 1.017 177.556 176.600 -0.101 0.000 1.070 243 E CA -0.109 56.252 56.400 -0.066 0.000 0.931 243 E CB 0.770 30.457 29.700 -0.021 0.000 0.954 243 E HN 0.722 nan 8.360 nan 0.000 0.439 244 A N 2.896 125.739 122.820 0.039 0.000 1.927 244 A HA -0.282 4.093 4.320 0.091 0.000 0.220 244 A C 1.992 179.609 177.584 0.055 0.000 1.185 244 A CA 2.264 54.344 52.037 0.071 0.000 0.639 244 A CB -1.025 18.066 19.000 0.151 0.000 0.820 244 A HN 0.826 nan 8.150 nan 0.000 0.451 245 Y N -1.197 119.133 120.300 0.049 0.000 2.352 245 Y HA 0.009 4.606 4.550 0.079 0.000 0.292 245 Y C 1.877 177.769 175.900 -0.014 0.000 1.136 245 Y CA 1.054 59.166 58.100 0.019 0.000 1.227 245 Y CB -0.864 37.602 38.460 0.011 0.000 0.991 245 Y HN -0.000 nan 8.280 nan 0.000 0.545 246 V N 0.132 119.639 119.914 -0.679 0.000 2.379 246 V HA -0.225 3.949 4.120 0.091 0.000 0.245 246 V C 2.485 178.497 176.094 -0.137 0.000 1.044 246 V CA 1.572 63.602 62.300 -0.450 0.000 1.036 246 V CB -0.582 30.931 31.823 -0.516 0.000 0.664 246 V HN 0.413 nan 8.190 nan 0.000 0.453 247 V N 0.050 119.902 119.914 -0.103 0.000 2.287 247 V HA -0.280 3.894 4.120 0.091 0.000 0.248 247 V C 2.252 178.358 176.094 0.020 0.000 1.053 247 V CA 2.205 64.495 62.300 -0.017 0.000 1.027 247 V CB -0.512 31.306 31.823 -0.008 0.000 0.646 247 V HN 0.417 nan 8.190 nan 0.000 0.447 248 I N 0.394 120.979 120.570 0.025 0.000 2.118 248 I HA -0.314 3.911 4.170 0.091 0.000 0.241 248 I C 2.721 178.867 176.117 0.048 0.000 1.070 248 I CA 1.843 63.178 61.300 0.058 0.000 1.327 248 I CB -0.764 37.292 38.000 0.093 0.000 1.034 248 I HN 0.344 nan 8.210 nan 0.000 0.405 249 A N 0.455 123.246 122.820 -0.048 0.000 1.877 249 A HA -0.231 4.143 4.320 0.091 0.000 0.216 249 A C 2.210 179.797 177.584 0.004 0.000 1.186 249 A CA 1.749 53.661 52.037 -0.209 0.000 0.620 249 A CB -0.630 18.036 19.000 -0.556 0.000 0.822 249 A HN 0.468 nan 8.150 nan 0.000 0.443 250 E N -0.533 119.768 120.200 0.167 0.000 2.051 250 E HA -0.184 4.220 4.350 0.091 0.000 0.192 250 E C 2.017 178.720 176.600 0.171 0.000 0.991 250 E CA 1.179 57.763 56.400 0.306 0.000 0.799 250 E CB -0.161 29.678 29.700 0.232 0.000 0.748 250 E HN 0.536 nan 8.360 nan 0.000 0.449 251 E N 0.503 120.768 120.200 0.109 0.000 2.106 251 E HA -0.123 4.282 4.350 0.091 0.000 0.192 251 E C 2.328 178.977 176.600 0.083 0.000 0.984 251 E CA 0.520 56.970 56.400 0.083 0.000 0.806 251 E CB -0.158 29.578 29.700 0.061 0.000 0.750 251 E HN 0.108 nan 8.360 nan 0.000 0.458 252 V N 1.785 121.762 119.914 0.104 0.000 2.295 252 V HA -0.255 3.919 4.120 0.091 0.000 0.246 252 V C 2.408 178.530 176.094 0.046 0.000 1.049 252 V CA 1.646 64.008 62.300 0.104 0.000 1.024 252 V CB -0.399 31.560 31.823 0.227 0.000 0.648 252 V HN 0.211 nan 8.190 nan 0.000 0.447 253 Q N -0.157 119.659 119.800 0.027 0.000 2.172 253 Q HA -0.173 4.222 4.340 0.091 0.000 0.200 253 Q C 2.217 178.248 176.000 0.051 0.000 0.964 253 Q CA 1.453 57.249 55.803 -0.012 0.000 0.855 253 Q CB -0.410 28.282 28.738 -0.076 0.000 0.918 253 Q HN 0.691 nan 8.270 nan 0.000 0.444 254 K N 0.358 120.809 120.400 0.084 0.000 2.044 254 K HA -0.216 4.158 4.320 0.091 0.000 0.210 254 K C 2.052 178.676 176.600 0.041 0.000 1.049 254 K CA 1.745 58.072 56.287 0.068 0.000 0.927 254 K CB -0.091 32.453 32.500 0.073 0.000 0.713 254 K HN 0.045 nan 8.250 nan 0.000 0.443 255 M N 0.866 120.490 119.600 0.039 0.000 2.132 255 M HA -0.025 4.509 4.480 0.091 0.000 0.263 255 M C 1.948 178.260 176.300 0.019 0.000 1.065 255 M CA 1.895 57.214 55.300 0.031 0.000 1.122 255 M CB -0.512 32.108 32.600 0.033 0.000 1.365 255 M HN 0.260 nan 8.290 nan 0.000 0.411 256 A N -0.221 122.599 122.820 0.001 0.000 1.940 256 A HA -0.230 4.145 4.320 0.091 0.000 0.219 256 A C 2.191 179.758 177.584 -0.029 0.000 1.176 256 A CA 2.124 54.149 52.037 -0.020 0.000 0.631 256 A CB -0.701 18.268 19.000 -0.051 0.000 0.814 256 A HN 0.622 nan 8.150 nan 0.000 0.446 257 K N -0.785 119.595 120.400 -0.033 0.000 2.103 257 K HA -0.093 4.282 4.320 0.091 0.000 0.204 257 K C 2.227 178.751 176.600 -0.126 0.000 1.052 257 K CA 1.373 57.602 56.287 -0.095 0.000 0.945 257 K CB -0.140 32.325 32.500 -0.059 0.000 0.722 257 K HN 0.597 nan 8.250 nan 0.000 0.443 258 Q N 0.402 120.196 119.800 -0.009 0.000 2.224 258 Q HA -0.031 4.364 4.340 0.091 0.000 0.203 258 Q C 1.619 177.731 176.000 0.186 0.000 0.970 258 Q CA 0.807 56.656 55.803 0.077 0.000 0.865 258 Q CB 0.129 28.909 28.738 0.069 0.000 0.922 258 Q HN 0.288 nan 8.270 nan 0.000 0.445 259 L N -0.434 120.867 121.223 0.130 0.000 2.591 259 L HA 0.032 4.426 4.340 0.091 0.000 0.228 259 L C -0.048 177.004 176.870 0.302 0.000 1.133 259 L CA 0.033 54.986 54.840 0.188 0.000 0.880 259 L CB -0.185 41.940 42.059 0.109 0.000 1.033 259 L HN 0.397 nan 8.230 nan 0.000 0.450 260 H N -0.897 118.195 119.070 0.037 0.000 2.741 260 H HA -0.194 4.416 4.556 0.090 0.000 0.305 260 H C 1.467 176.736 175.328 -0.098 0.000 1.169 260 H CA 0.328 56.362 56.048 -0.024 0.000 1.144 260 H CB -1.382 28.359 29.762 -0.035 0.000 1.397 260 H HN 0.387 nan 8.280 nan 0.000 0.409 261 L N -0.079 121.148 121.223 0.007 0.000 2.046 261 L HA -0.170 4.225 4.340 0.091 0.000 0.208 261 L C 2.403 179.193 176.870 -0.135 0.000 1.077 261 L CA 1.587 56.397 54.840 -0.050 0.000 0.747 261 L CB -0.316 41.722 42.059 -0.035 0.000 0.896 261 L HN 0.357 nan 8.230 nan 0.000 0.432 262 E N 0.274 120.421 120.200 -0.089 0.000 2.150 262 E HA -0.206 4.198 4.350 0.091 0.000 0.193 262 E C 1.871 178.417 176.600 -0.089 0.000 0.985 262 E CA 0.992 57.355 56.400 -0.061 0.000 0.814 262 E CB -0.042 29.647 29.700 -0.019 0.000 0.752 262 E HN 0.605 nan 8.360 nan 0.000 0.466 263 E N 0.630 120.762 120.200 -0.113 0.000 2.347 263 E HA -0.037 4.367 4.350 0.091 0.000 0.196 263 E C 1.117 177.601 176.600 -0.194 0.000 1.008 263 E CA 0.303 56.636 56.400 -0.112 0.000 0.852 263 E CB 0.089 29.755 29.700 -0.056 0.000 0.783 263 E HN 0.150 nan 8.360 nan 0.000 0.505 264 N N -0.133 118.375 118.700 -0.319 0.000 2.238 264 N HA 0.057 4.852 4.740 0.091 0.000 0.222 264 N C 0.520 175.857 175.510 -0.289 0.000 1.133 264 N CA 0.632 53.409 53.050 -0.455 0.000 0.854 264 N CB 1.588 39.396 38.487 -1.132 0.000 1.041 264 N HN 0.216 nan 8.380 nan 0.000 0.510 265 G N 0.905 109.597 108.800 -0.179 0.000 2.132 265 G HA2 -0.201 3.813 3.960 0.091 0.000 0.234 265 G HA3 -0.201 3.813 3.960 0.091 0.000 0.234 265 G C -0.064 174.772 174.900 -0.106 0.000 0.989 265 G CA 0.079 45.113 45.100 -0.109 0.000 0.676 265 G HN 0.271 nan 8.290 nan 0.000 0.522 266 E N -1.140 118.976 120.200 -0.140 0.000 2.431 266 E HA 0.854 5.259 4.350 0.091 0.000 0.268 266 E C -0.256 176.244 176.600 -0.166 0.000 0.953 266 E CA -0.475 55.778 56.400 -0.246 0.000 0.810 266 E CB 1.781 31.310 29.700 -0.285 0.000 1.369 266 E HN 0.678 nan 8.360 nan 0.000 0.440 267 F N -2.822 116.945 119.950 -0.305 0.000 2.693 267 F HA 0.571 5.150 4.527 0.087 0.000 0.309 267 F C -1.226 174.359 175.800 -0.358 0.000 1.129 267 F CA -1.236 56.566 58.000 -0.330 0.000 0.948 267 F CB 0.692 39.408 39.000 -0.473 0.000 1.315 267 F HN 0.028 nan 8.300 nan 0.000 0.447 268 V N 2.315 122.173 119.914 -0.092 0.000 2.328 268 V HA 0.732 4.906 4.120 0.091 0.000 0.278 268 V C 0.522 176.459 176.094 -0.263 0.000 1.021 268 V CA -0.054 62.128 62.300 -0.197 0.000 0.838 268 V CB 0.601 32.320 31.823 -0.173 0.000 0.999 268 V HN 1.176 nan 8.190 nan 0.000 0.447 269 G N 3.248 111.882 108.800 -0.277 0.000 2.568 269 G HA2 0.707 4.721 3.960 0.091 0.000 0.293 269 G HA3 0.707 4.721 3.960 0.091 0.000 0.293 269 G C -1.264 173.490 174.900 -0.244 0.000 1.347 269 G CA -0.388 44.514 45.100 -0.330 0.000 1.039 269 G HN 0.377 nan 8.290 nan 0.000 0.523 270 F N -1.192 118.990 119.950 0.386 0.000 2.540 270 F HA 0.443 5.020 4.527 0.082 0.000 0.317 270 F C 0.039 176.033 175.800 0.324 0.000 1.104 270 F CA -1.076 57.099 58.000 0.292 0.000 0.913 270 F CB 2.267 41.371 39.000 0.172 0.000 1.170 270 F HN 0.146 nan 8.300 nan 0.000 0.450 271 V N 3.979 124.153 119.914 0.433 0.000 2.432 271 V HA 0.485 4.660 4.120 0.091 0.000 0.271 271 V C -0.382 175.815 176.094 0.172 0.000 1.046 271 V CA -0.461 61.978 62.300 0.231 0.000 0.945 271 V CB 1.057 32.977 31.823 0.161 0.000 0.992 271 V HN 0.530 nan 8.190 nan 0.000 0.471 272 V N 4.322 124.302 119.914 0.110 0.000 2.524 272 V HA 0.542 4.716 4.120 0.091 0.000 0.297 272 V C 0.709 176.794 176.094 -0.015 0.000 1.035 272 V CA -0.581 61.742 62.300 0.038 0.000 0.867 272 V CB 1.736 33.593 31.823 0.057 0.000 1.004 272 V HN 0.939 nan 8.190 nan 0.000 0.426 273 G N 2.935 111.699 108.800 -0.060 0.000 2.414 273 G HA2 0.338 4.353 3.960 0.091 0.000 0.236 273 G HA3 0.338 4.353 3.960 0.091 0.000 0.236 273 G C 1.102 175.921 174.900 -0.135 0.000 1.293 273 G CA 0.296 45.343 45.100 -0.088 0.000 0.869 273 G HN 1.166 nan 8.290 nan 0.000 0.556 274 A N 2.071 124.826 122.820 -0.109 0.000 2.125 274 A HA -0.094 4.280 4.320 0.091 0.000 0.219 274 A C 1.977 179.411 177.584 -0.250 0.000 1.156 274 A CA 1.571 53.550 52.037 -0.097 0.000 0.671 274 A CB -0.205 18.777 19.000 -0.030 0.000 0.794 274 A HN 0.741 nan 8.150 nan 0.000 0.459 275 N N -1.354 117.122 118.700 -0.374 0.000 2.270 275 N HA 0.061 4.855 4.740 0.091 0.000 0.198 275 N C -0.192 174.698 175.510 -1.032 0.000 1.117 275 N CA 0.069 52.698 53.050 -0.701 0.000 0.845 275 N CB -0.929 37.416 38.487 -0.237 0.000 0.980 275 N HN 0.208 nan 8.380 nan 0.000 0.486 276 C N 2.051 120.898 119.300 -0.756 0.000 2.572 276 C HA 0.363 4.877 4.460 0.091 0.000 0.428 276 C C 0.813 175.576 174.990 -0.379 0.000 1.269 276 C CA -0.840 57.897 59.018 -0.469 0.000 1.640 276 C CB -2.256 25.308 27.740 -0.294 0.000 1.977 276 C HN 0.281 nan 8.230 nan 0.000 0.571 277 Y N 0.324 120.608 120.300 -0.026 0.000 2.163 277 Y HA -0.132 4.476 4.550 0.097 0.000 0.288 277 Y C 2.064 177.962 175.900 -0.003 0.000 1.136 277 Y CA 1.450 59.545 58.100 -0.007 0.000 1.147 277 Y CB -0.450 38.009 38.460 -0.002 0.000 0.987 277 Y HN 0.364 nan 8.280 nan 0.000 0.509 278 D N 0.148 120.621 120.400 0.121 0.000 2.117 278 D HA -0.136 4.559 4.640 0.091 0.000 0.197 278 D C 1.880 178.212 176.300 0.054 0.000 0.987 278 D CA 1.486 55.537 54.000 0.085 0.000 0.829 278 D CB -0.209 40.633 40.800 0.069 0.000 0.961 278 D HN 0.395 nan 8.370 nan 0.000 0.460 279 E N 0.264 120.427 120.200 -0.061 0.000 2.107 279 E HA -0.012 4.393 4.350 0.091 0.000 0.191 279 E C 2.163 178.767 176.600 0.007 0.000 0.982 279 E CA 0.116 56.434 56.400 -0.137 0.000 0.809 279 E CB -0.052 29.294 29.700 -0.591 0.000 0.756 279 E HN 0.272 nan 8.360 nan 0.000 0.459 280 I N 0.694 121.265 120.570 0.002 0.000 2.315 280 I HA -0.285 3.939 4.170 0.091 0.000 0.248 280 I C 2.221 178.402 176.117 0.107 0.000 1.117 280 I CA 1.117 62.454 61.300 0.062 0.000 1.404 280 I CB 0.044 38.076 38.000 0.052 0.000 1.071 280 I HN 0.043 nan 8.210 nan 0.000 0.419 281 K N 0.877 121.341 120.400 0.107 0.000 2.032 281 K HA -0.300 4.075 4.320 0.091 0.000 0.209 281 K C 2.226 178.892 176.600 0.111 0.000 1.048 281 K CA 1.856 58.208 56.287 0.108 0.000 0.927 281 K CB -0.077 32.483 32.500 0.100 0.000 0.712 281 K HN -0.003 nan 8.250 nan 0.000 0.441 282 K N 1.050 121.529 120.400 0.131 0.000 2.057 282 K HA -0.093 4.281 4.320 0.091 0.000 0.207 282 K C 1.864 178.552 176.600 0.147 0.000 1.049 282 K CA 1.279 57.650 56.287 0.140 0.000 0.931 282 K CB -0.237 32.395 32.500 0.220 0.000 0.714 282 K HN 0.133 nan 8.250 nan 0.000 0.440 283 I N 0.816 121.503 120.570 0.196 0.000 2.252 283 I HA -0.162 4.062 4.170 0.091 0.000 0.245 283 I C 2.284 178.560 176.117 0.264 0.000 1.102 283 I CA 1.120 62.563 61.300 0.239 0.000 1.385 283 I CB -0.935 37.175 38.000 0.183 0.000 1.064 283 I HN 0.223 nan 8.210 nan 0.000 0.414 284 R N 1.413 122.026 120.500 0.188 0.000 2.115 284 R HA -0.172 4.222 4.340 0.091 0.000 0.230 284 R C 2.147 178.508 176.300 0.102 0.000 1.111 284 R CA 1.584 57.777 56.100 0.155 0.000 0.976 284 R CB -0.497 29.873 30.300 0.117 0.000 0.870 284 R HN 0.480 nan 8.270 nan 0.000 0.445 285 E N -0.075 120.167 120.200 0.071 0.000 2.047 285 E HA -0.152 4.252 4.350 0.091 0.000 0.191 285 E C 1.772 178.336 176.600 -0.060 0.000 0.987 285 E CA 1.305 57.714 56.400 0.015 0.000 0.799 285 E CB -0.094 29.617 29.700 0.018 0.000 0.752 285 E HN 0.413 nan 8.360 nan 0.000 0.449 286 L N -0.447 120.705 121.223 -0.117 0.000 2.156 286 L HA -0.035 4.360 4.340 0.091 0.000 0.208 286 L C 0.450 176.878 176.870 -0.736 0.000 1.095 286 L CA 0.574 55.151 54.840 -0.438 0.000 0.770 286 L CB 0.085 41.828 42.059 -0.526 0.000 0.914 286 L HN 0.077 nan 8.230 nan 0.000 0.439 287 F N -1.377 118.633 119.950 0.100 0.000 2.660 287 F HA 0.327 4.911 4.527 0.095 0.000 0.352 287 F C -1.790 174.057 175.800 0.078 0.000 1.257 287 F CA -1.942 56.133 58.000 0.125 0.000 1.200 287 F CB 0.359 39.518 39.000 0.265 0.000 1.473 287 F HN -0.243 nan 8.300 nan 0.000 0.561 288 P HA -0.160 nan 4.420 nan 0.000 0.217 288 P C 0.730 178.040 177.300 0.016 0.000 1.148 288 P CA 1.540 64.671 63.100 0.052 0.000 0.828 288 P CB 0.316 32.024 31.700 0.013 0.000 0.783 289 D N -1.830 118.591 120.400 0.036 0.000 2.349 289 D HA 0.017 4.712 4.640 0.091 0.000 0.214 289 D C 0.579 176.813 176.300 -0.111 0.000 1.063 289 D CA 0.027 53.994 54.000 -0.055 0.000 0.847 289 D CB -0.673 40.115 40.800 -0.020 0.000 0.933 289 D HN 0.253 nan 8.370 nan 0.000 0.513 290 C N 0.116 119.419 119.300 0.004 0.000 2.700 290 C HA 0.349 4.863 4.460 0.091 0.000 0.397 290 C C 0.416 175.286 174.990 -0.199 0.000 1.301 290 C CA -0.969 58.033 59.018 -0.027 0.000 2.219 290 C CB -0.693 27.142 27.740 0.158 0.000 2.699 290 C HN 0.146 nan 8.230 nan 0.000 0.669 291 Y N 1.608 121.746 120.300 -0.270 0.000 2.328 291 Y HA 0.660 5.264 4.550 0.089 0.000 0.337 291 Y C 0.630 176.584 175.900 0.091 0.000 1.008 291 Y CA -0.387 57.574 58.100 -0.233 0.000 1.129 291 Y CB 0.858 38.874 38.460 -0.740 0.000 1.185 291 Y HN 0.545 nan 8.280 nan 0.000 0.476 292 I N 4.838 125.577 120.570 0.282 0.000 2.441 292 I HA 0.283 4.507 4.170 0.091 0.000 0.295 292 I C -1.164 175.082 176.117 0.215 0.000 0.994 292 I CA -1.051 60.439 61.300 0.317 0.000 1.144 292 I CB 1.823 39.957 38.000 0.223 0.000 1.314 292 I HN 0.347 nan 8.210 nan 0.000 0.445 293 L N 6.599 127.874 121.223 0.087 0.000 2.305 293 L HA 0.771 5.165 4.340 0.091 0.000 0.284 293 L C -0.457 176.373 176.870 -0.066 0.000 1.013 293 L CA -0.230 54.490 54.840 -0.199 0.000 0.819 293 L CB 1.328 42.960 42.059 -0.712 0.000 1.227 293 L HN 0.667 nan 8.230 nan 0.000 0.417 294 A N 7.603 130.387 122.820 -0.060 0.000 2.586 294 A HA 0.763 5.137 4.320 0.091 0.000 0.320 294 A C -2.774 174.777 177.584 -0.055 0.000 1.281 294 A CA -1.152 50.866 52.037 -0.032 0.000 0.775 294 A CB 0.160 19.157 19.000 -0.004 0.000 1.122 294 A HN 0.554 nan 8.150 nan 0.000 0.470 295 P HA 0.579 nan 4.420 nan 0.000 0.278 295 P C 0.753 178.026 177.300 -0.046 0.000 1.258 295 P CA 0.783 63.851 63.100 -0.053 0.000 0.811 295 P CB 1.689 33.371 31.700 -0.031 0.000 1.063 296 G N -0.975 107.798 108.800 -0.045 0.000 2.336 296 G HA2 -0.146 3.869 3.960 0.091 0.000 0.194 296 G HA3 -0.146 3.869 3.960 0.091 0.000 0.194 296 G C -0.219 174.668 174.900 -0.021 0.000 0.999 296 G CA -0.253 44.828 45.100 -0.030 0.000 0.669 296 G HN 0.494 nan 8.290 nan 0.000 0.482 297 V N 1.641 121.527 119.914 -0.048 0.000 2.637 297 V HA 0.566 4.740 4.120 0.091 0.000 0.296 297 V C 1.500 177.560 176.094 -0.058 0.000 1.046 297 V CA 1.698 63.973 62.300 -0.041 0.000 1.066 297 V CB 0.533 32.296 31.823 -0.100 0.000 0.968 297 V HN 1.995 nan 8.190 nan 0.000 0.483 298 G N 4.613 113.438 108.800 0.042 0.000 3.110 298 G HA2 -0.117 3.898 3.960 0.091 0.000 0.238 298 G HA3 -0.117 3.898 3.960 0.091 0.000 0.238 298 G C 1.043 175.984 174.900 0.069 0.000 1.647 298 G CA 0.167 45.319 45.100 0.088 0.000 1.146 298 G HN 1.274 nan 8.290 nan 0.000 0.545 299 A N -0.048 122.799 122.820 0.045 0.000 1.940 299 A HA 0.066 4.440 4.320 0.091 0.000 0.219 299 A C 2.123 179.733 177.584 0.043 0.000 1.176 299 A CA 2.486 54.551 52.037 0.047 0.000 0.631 299 A CB -0.447 18.578 19.000 0.043 0.000 0.814 299 A HN 0.697 nan 8.150 nan 0.000 0.446 300 Q N -1.452 118.369 119.800 0.034 0.000 2.360 300 Q HA 0.138 4.533 4.340 0.091 0.000 0.202 300 Q C -0.359 175.665 176.000 0.040 0.000 0.915 300 Q CA 0.188 56.010 55.803 0.032 0.000 0.943 300 Q CB 0.245 28.995 28.738 0.020 0.000 1.064 300 Q HN 0.641 nan 8.270 nan 0.000 0.511 301 K N -1.147 119.284 120.400 0.053 0.000 3.391 301 K HA -0.136 4.239 4.320 0.091 0.000 0.307 301 K C 0.241 176.897 176.600 0.092 0.000 1.304 301 K CA 0.261 56.589 56.287 0.069 0.000 0.904 301 K CB -2.012 30.525 32.500 0.061 0.000 1.293 301 K HN 0.409 nan 8.250 nan 0.000 0.470 302 G N 1.508 110.358 108.800 0.083 0.000 2.432 302 G HA2 0.078 4.093 3.960 0.091 0.000 0.239 302 G HA3 0.078 4.093 3.960 0.091 0.000 0.239 302 G C -0.324 174.680 174.900 0.173 0.000 1.291 302 G CA -0.173 45.001 45.100 0.124 0.000 0.863 302 G HN 0.209 nan 8.290 nan 0.000 0.560 303 D N 2.369 122.944 120.400 0.292 0.000 2.402 303 D HA 0.019 4.714 4.640 0.091 0.000 0.235 303 D C 1.585 177.990 176.300 0.175 0.000 1.226 303 D CA -0.404 53.704 54.000 0.180 0.000 0.918 303 D CB 0.742 41.562 40.800 0.033 0.000 1.043 303 D HN 0.254 nan 8.370 nan 0.000 0.506 304 L N 4.667 125.965 121.223 0.126 0.000 1.990 304 L HA -0.197 4.198 4.340 0.091 0.000 0.213 304 L C 2.497 179.414 176.870 0.079 0.000 1.072 304 L CA 1.417 56.320 54.840 0.105 0.000 0.755 304 L CB -0.104 42.025 42.059 0.117 0.000 0.889 304 L HN 0.370 nan 8.230 nan 0.000 0.432 305 R N 0.076 120.602 120.500 0.044 0.000 2.081 305 R HA -0.253 4.141 4.340 0.091 0.000 0.235 305 R C 2.419 178.721 176.300 0.004 0.000 1.131 305 R CA 2.070 58.175 56.100 0.009 0.000 0.960 305 R CB -0.317 29.971 30.300 -0.020 0.000 0.856 305 R HN 0.372 nan 8.270 nan 0.000 0.436 306 K N 0.618 121.005 120.400 -0.023 0.000 2.026 306 K HA -0.182 4.193 4.320 0.091 0.000 0.208 306 K C 2.373 179.030 176.600 0.094 0.000 1.048 306 K CA 1.995 58.237 56.287 -0.075 0.000 0.929 306 K CB -0.145 32.129 32.500 -0.377 0.000 0.713 306 K HN 0.322 nan 8.250 nan 0.000 0.439 307 M N -0.100 119.640 119.600 0.234 0.000 2.132 307 M HA -0.101 4.434 4.480 0.091 0.000 0.263 307 M C 1.934 178.326 176.300 0.153 0.000 1.065 307 M CA 1.409 56.866 55.300 0.261 0.000 1.122 307 M CB -0.492 32.241 32.600 0.222 0.000 1.365 307 M HN 0.070 nan 8.290 nan 0.000 0.411 308 L N 0.807 122.099 121.223 0.115 0.000 2.056 308 L HA -0.056 4.339 4.340 0.091 0.000 0.207 308 L C 2.255 179.204 176.870 0.133 0.000 1.078 308 L CA 1.545 56.452 54.840 0.112 0.000 0.749 308 L CB -0.960 41.144 42.059 0.076 0.000 0.901 308 L HN 0.629 nan 8.230 nan 0.000 0.433 309 C N 0.131 119.475 119.300 0.073 0.000 2.393 309 C HA -0.167 4.348 4.460 0.091 0.000 0.276 309 C C 2.522 177.571 174.990 0.098 0.000 1.215 309 C CA 1.199 60.241 59.018 0.041 0.000 1.743 309 C CB -1.469 26.261 27.740 -0.016 0.000 2.044 309 C HN 0.625 nan 8.230 nan 0.000 0.464 310 N N 0.572 119.337 118.700 0.108 0.000 2.188 310 N HA -0.026 4.768 4.740 0.091 0.000 0.184 310 N C 1.667 177.260 175.510 0.138 0.000 1.018 310 N CA 1.602 54.724 53.050 0.120 0.000 0.858 310 N CB -0.544 38.028 38.487 0.142 0.000 0.989 310 N HN 0.624 nan 8.380 nan 0.000 0.426 311 G N -1.555 107.334 108.800 0.149 0.000 3.088 311 G HA2 -0.078 3.936 3.960 0.091 0.000 0.217 311 G HA3 -0.078 3.936 3.960 0.091 0.000 0.217 311 G C -0.035 174.949 174.900 0.140 0.000 1.159 311 G CA -0.438 44.743 45.100 0.135 0.000 0.760 311 G HN 0.266 nan 8.290 nan 0.000 0.550 312 Y N 2.143 122.469 120.300 0.044 0.000 2.810 312 Y HA 0.322 4.927 4.550 0.091 0.000 0.332 312 Y C 0.339 176.258 175.900 0.031 0.000 1.243 312 Y CA -0.145 57.975 58.100 0.034 0.000 1.537 312 Y CB 0.689 39.162 38.460 0.023 0.000 1.265 312 Y HN 0.014 nan 8.280 nan 0.000 0.572 313 S N 5.451 120.745 115.700 -0.676 0.000 2.526 313 S HA 0.306 4.830 4.470 0.091 0.000 0.293 313 S C 0.587 174.568 174.600 -1.031 0.000 1.092 313 S CA -0.580 57.190 58.200 -0.717 0.000 0.980 313 S CB 1.049 64.032 63.200 -0.360 0.000 1.048 313 S HN 0.824 nan 8.310 nan 0.000 0.483 314 K N 3.056 123.031 120.400 -0.708 0.000 2.113 314 K HA -0.085 4.289 4.320 0.091 0.000 0.208 314 K C -0.026 176.477 176.600 -0.163 0.000 1.047 314 K CA 1.059 57.164 56.287 -0.303 0.000 0.928 314 K CB -0.603 31.861 32.500 -0.060 0.000 0.716 314 K HN 0.447 nan 8.250 nan 0.000 0.446 315 N N 1.914 120.473 118.700 -0.236 0.000 2.605 315 N HA 0.000 4.795 4.740 0.091 0.000 0.258 315 N C 0.014 175.361 175.510 -0.272 0.000 1.156 315 N CA -0.110 52.783 53.050 -0.262 0.000 1.008 315 N CB 0.338 38.667 38.487 -0.263 0.000 1.354 315 N HN 0.438 nan 8.380 nan 0.000 0.509 316 Y N 0.407 120.609 120.300 -0.163 0.000 2.529 316 Y HA 0.110 4.714 4.550 0.090 0.000 0.290 316 Y C 1.816 177.662 175.900 -0.091 0.000 1.177 316 Y CA -0.126 57.888 58.100 -0.143 0.000 1.305 316 Y CB 0.041 38.461 38.460 -0.068 0.000 1.047 316 Y HN 0.255 nan 8.280 nan 0.000 0.522 317 E N 2.131 122.223 120.200 -0.181 0.000 2.401 317 E HA -0.183 4.221 4.350 0.091 0.000 0.199 317 E C 0.775 177.360 176.600 -0.025 0.000 1.023 317 E CA 0.853 57.228 56.400 -0.041 0.000 0.859 317 E CB -0.303 29.379 29.700 -0.030 0.000 0.780 317 E HN 0.605 nan 8.360 nan 0.000 0.523 318 K N 0.680 120.967 120.400 -0.189 0.000 2.444 318 K HA 0.158 4.532 4.320 0.091 0.000 0.193 318 K C -0.175 176.371 176.600 -0.091 0.000 1.024 318 K CA 0.094 56.184 56.287 -0.329 0.000 1.077 318 K CB 0.852 33.008 32.500 -0.574 0.000 0.833 318 K HN -0.061 nan 8.250 nan 0.000 0.517 319 V N 2.508 122.423 119.914 0.002 0.000 2.385 319 V HA 0.208 4.382 4.120 0.091 0.000 0.277 319 V C -0.594 175.535 176.094 0.059 0.000 1.012 319 V CA -0.623 61.707 62.300 0.049 0.000 0.832 319 V CB 1.175 33.032 31.823 0.057 0.000 1.028 319 V HN 0.150 nan 8.190 nan 0.000 0.436 320 L N 5.574 126.826 121.223 0.049 0.000 2.315 320 L HA 0.454 4.848 4.340 0.091 0.000 0.283 320 L C -0.085 176.765 176.870 -0.033 0.000 1.089 320 L CA 0.007 54.852 54.840 0.008 0.000 0.833 320 L CB 0.888 42.930 42.059 -0.029 0.000 1.170 320 L HN 0.496 nan 8.230 nan 0.000 0.442 321 I N 4.401 124.950 120.570 -0.036 0.000 2.281 321 I HA 0.095 4.320 4.170 0.091 0.000 0.293 321 I C 0.487 176.533 176.117 -0.118 0.000 1.085 321 I CA -0.018 61.242 61.300 -0.066 0.000 1.257 321 I CB 0.272 38.242 38.000 -0.051 0.000 1.430 321 I HN 0.612 nan 8.210 nan 0.000 0.489 322 N N 6.456 125.082 118.700 -0.124 0.000 2.458 322 N HA 0.242 5.037 4.740 0.091 0.000 0.270 322 N C -1.255 174.145 175.510 -0.183 0.000 1.102 322 N CA -0.101 52.863 53.050 -0.143 0.000 0.967 322 N CB 1.362 39.781 38.487 -0.113 0.000 1.078 322 N HN 0.242 nan 8.380 nan 0.000 0.471 323 V N 3.122 122.902 119.914 -0.224 0.000 2.482 323 V HA 0.399 4.574 4.120 0.091 0.000 0.295 323 V C 0.956 176.947 176.094 -0.173 0.000 1.026 323 V CA -0.603 61.530 62.300 -0.279 0.000 0.856 323 V CB 1.220 32.704 31.823 -0.564 0.000 1.001 323 V HN 0.876 nan 8.190 nan 0.000 0.424 324 G N 3.500 112.232 108.800 -0.113 0.000 2.543 324 G HA2 0.086 4.101 3.960 0.091 0.000 0.221 324 G HA3 0.086 4.101 3.960 0.091 0.000 0.221 324 G C 1.138 176.020 174.900 -0.030 0.000 1.902 324 G CA -0.088 44.971 45.100 -0.069 0.000 0.838 324 G HN 0.541 nan 8.290 nan 0.000 0.650 325 R N 0.606 121.097 120.500 -0.015 0.000 2.105 325 R HA -0.021 4.373 4.340 0.091 0.000 0.239 325 R C 2.783 179.118 176.300 0.058 0.000 1.135 325 R CA 1.199 57.316 56.100 0.028 0.000 0.967 325 R CB -0.359 29.961 30.300 0.034 0.000 0.861 325 R HN 0.343 nan 8.270 nan 0.000 0.442 326 A N 0.512 123.365 122.820 0.055 0.000 2.070 326 A HA -0.117 4.257 4.320 0.091 0.000 0.220 326 A C 1.939 179.619 177.584 0.159 0.000 1.159 326 A CA 1.192 53.305 52.037 0.127 0.000 0.656 326 A CB -0.300 18.816 19.000 0.194 0.000 0.800 326 A HN 0.222 nan 8.150 nan 0.000 0.453 327 I N -1.058 119.571 120.570 0.099 0.000 2.685 327 I HA -0.097 4.127 4.170 0.091 0.000 0.251 327 I C 2.667 178.837 176.117 0.089 0.000 1.102 327 I CA 1.394 62.751 61.300 0.094 0.000 1.442 327 I CB -0.423 37.609 38.000 0.054 0.000 1.194 327 I HN 0.406 nan 8.210 nan 0.000 0.448 328 T N -1.501 113.107 114.554 0.089 0.000 2.995 328 T HA -0.060 4.345 4.350 0.091 0.000 0.269 328 T C 1.536 176.382 174.700 0.243 0.000 1.091 328 T CA 0.906 63.103 62.100 0.162 0.000 1.128 328 T CB -0.203 68.771 68.868 0.177 0.000 0.891 328 T HN 0.217 nan 8.240 nan 0.000 0.492 329 K N 1.835 122.332 120.400 0.163 0.000 2.373 329 K HA 0.231 4.605 4.320 0.091 0.000 0.202 329 K C 0.668 177.346 176.600 0.131 0.000 1.025 329 K CA -0.165 56.209 56.287 0.145 0.000 1.115 329 K CB 0.579 33.139 32.500 0.100 0.000 0.858 329 K HN 0.511 nan 8.250 nan 0.000 0.525 330 S N -1.042 114.739 115.700 0.135 0.000 2.632 330 S HA 0.194 4.719 4.470 0.091 0.000 0.267 330 S C 1.452 176.129 174.600 0.128 0.000 1.276 330 S CA -0.396 57.872 58.200 0.113 0.000 0.998 330 S CB 1.482 64.742 63.200 0.101 0.000 0.953 330 S HN 0.213 nan 8.310 nan 0.000 0.547 331 G N 0.112 108.974 108.800 0.102 0.000 2.462 331 G HA2 0.032 4.046 3.960 0.091 0.000 0.220 331 G HA3 0.032 4.046 3.960 0.091 0.000 0.220 331 G C 0.522 175.504 174.900 0.137 0.000 1.121 331 G CA 0.789 45.955 45.100 0.110 0.000 0.758 331 G HN 1.006 nan 8.290 nan 0.000 0.559 332 S N -0.250 115.520 115.700 0.117 0.000 2.571 332 S HA 0.511 5.036 4.470 0.091 0.000 0.238 332 S C -1.945 172.704 174.600 0.081 0.000 1.153 332 S CA -1.024 57.245 58.200 0.115 0.000 1.141 332 S CB 1.823 65.073 63.200 0.084 0.000 1.133 332 S HN -0.103 nan 8.310 nan 0.000 0.464 333 P HA -0.174 nan 4.420 nan 0.000 0.216 333 P C 1.499 178.808 177.300 0.014 0.000 1.153 333 P CA 1.001 64.107 63.100 0.011 0.000 0.858 333 P CB 0.183 31.809 31.700 -0.123 0.000 0.789 334 Q N -0.465 119.347 119.800 0.020 0.000 2.050 334 Q HA -0.277 4.117 4.340 0.091 0.000 0.202 334 Q C 2.376 178.398 176.000 0.037 0.000 0.980 334 Q CA 1.611 57.463 55.803 0.081 0.000 0.840 334 Q CB -0.373 28.430 28.738 0.108 0.000 0.898 334 Q HN 0.022 nan 8.270 nan 0.000 0.424 335 Q N 0.239 120.050 119.800 0.018 0.000 2.084 335 Q HA -0.119 4.276 4.340 0.091 0.000 0.202 335 Q C 1.767 177.720 176.000 -0.077 0.000 0.978 335 Q CA 2.041 57.824 55.803 -0.032 0.000 0.844 335 Q CB -0.567 28.166 28.738 -0.007 0.000 0.898 335 Q HN 0.464 nan 8.270 nan 0.000 0.426 336 A N 0.238 123.043 122.820 -0.026 0.000 1.902 336 A HA -0.070 4.305 4.320 0.091 0.000 0.217 336 A C 2.288 179.886 177.584 0.025 0.000 1.181 336 A CA 2.048 54.081 52.037 -0.007 0.000 0.623 336 A CB -1.172 17.876 19.000 0.080 0.000 0.818 336 A HN 0.519 nan 8.150 nan 0.000 0.443 337 A N -0.531 122.291 122.820 0.004 0.000 1.898 337 A HA -0.144 4.231 4.320 0.091 0.000 0.216 337 A C 2.266 179.664 177.584 -0.310 0.000 1.181 337 A CA 1.620 53.648 52.037 -0.015 0.000 0.620 337 A CB -0.501 18.533 19.000 0.057 0.000 0.819 337 A HN 0.537 nan 8.150 nan 0.000 0.442 338 R N -0.447 119.681 120.500 -0.620 0.000 2.096 338 R HA -0.193 4.201 4.340 0.091 0.000 0.235 338 R C 2.078 178.159 176.300 -0.364 0.000 1.127 338 R CA 1.867 57.414 56.100 -0.923 0.000 0.968 338 R CB -0.214 29.683 30.300 -0.671 0.000 0.861 338 R HN 0.561 nan 8.270 nan 0.000 0.440 339 E N -0.450 119.597 120.200 -0.255 0.000 2.051 339 E HA -0.196 4.209 4.350 0.091 0.000 0.192 339 E C 1.632 178.096 176.600 -0.227 0.000 0.991 339 E CA 1.591 57.849 56.400 -0.236 0.000 0.799 339 E CB -0.255 29.256 29.700 -0.316 0.000 0.748 339 E HN 0.377 nan 8.360 nan 0.000 0.449 340 Y N -0.269 119.977 120.300 -0.089 0.000 2.181 340 Y HA -0.196 4.410 4.550 0.093 0.000 0.288 340 Y C 2.520 178.388 175.900 -0.054 0.000 1.146 340 Y CA 1.763 59.826 58.100 -0.062 0.000 1.164 340 Y CB -0.604 37.824 38.460 -0.053 0.000 0.982 340 Y HN 0.331 nan 8.280 nan 0.000 0.515 341 H N 0.119 119.180 119.070 -0.014 0.000 2.352 341 H HA -0.218 4.393 4.556 0.091 0.000 0.299 341 H C 2.074 177.381 175.328 -0.036 0.000 1.097 341 H CA 2.096 58.127 56.048 -0.028 0.000 1.311 341 H CB 0.076 29.785 29.762 -0.089 0.000 1.377 341 H HN 0.321 nan 8.280 nan 0.000 0.504 342 Q N 0.798 120.633 119.800 0.058 0.000 2.046 342 Q HA -0.126 4.269 4.340 0.091 0.000 0.200 342 Q C 2.542 178.514 176.000 -0.047 0.000 0.975 342 Q CA 1.830 57.642 55.803 0.014 0.000 0.836 342 Q CB -0.151 28.580 28.738 -0.013 0.000 0.896 342 Q HN 0.590 nan 8.270 nan 0.000 0.428 343 Q N -0.401 119.367 119.800 -0.053 0.000 2.061 343 Q HA -0.153 4.241 4.340 0.091 0.000 0.204 343 Q C 2.165 178.134 176.000 -0.051 0.000 0.984 343 Q CA 1.710 57.484 55.803 -0.047 0.000 0.846 343 Q CB -0.218 28.505 28.738 -0.026 0.000 0.902 343 Q HN 0.440 nan 8.270 nan 0.000 0.421 344 I N 0.684 121.220 120.570 -0.058 0.000 2.226 344 I HA -0.288 3.937 4.170 0.091 0.000 0.245 344 I C 2.504 178.517 176.117 -0.173 0.000 1.100 344 I CA 1.100 62.339 61.300 -0.102 0.000 1.374 344 I CB -0.241 37.690 38.000 -0.115 0.000 1.057 344 I HN 0.157 nan 8.210 nan 0.000 0.413 345 K N 1.313 121.588 120.400 -0.208 0.000 2.020 345 K HA -0.259 4.116 4.320 0.091 0.000 0.212 345 K C 1.959 178.482 176.600 -0.128 0.000 1.050 345 K CA 1.983 58.155 56.287 -0.192 0.000 0.929 345 K CB -0.057 32.357 32.500 -0.143 0.000 0.714 345 K HN 0.313 nan 8.250 nan 0.000 0.443 346 E N -0.190 119.955 120.200 -0.092 0.000 2.110 346 E HA -0.168 4.237 4.350 0.091 0.000 0.193 346 E C 1.966 178.516 176.600 -0.084 0.000 0.988 346 E CA 1.450 57.806 56.400 -0.073 0.000 0.804 346 E CB 0.064 29.730 29.700 -0.057 0.000 0.745 346 E HN 0.118 nan 8.360 nan 0.000 0.458 347 V N 1.232 121.093 119.914 -0.088 0.000 2.453 347 V HA -0.212 3.962 4.120 0.091 0.000 0.247 347 V C 2.230 178.250 176.094 -0.123 0.000 1.048 347 V CA 1.276 63.521 62.300 -0.091 0.000 1.049 347 V CB -0.378 31.407 31.823 -0.063 0.000 0.672 347 V HN 0.255 nan 8.190 nan 0.000 0.457 348 L N 0.209 121.349 121.223 -0.139 0.000 2.046 348 L HA -0.155 4.240 4.340 0.091 0.000 0.208 348 L C 2.782 179.574 176.870 -0.131 0.000 1.077 348 L CA 1.542 56.294 54.840 -0.148 0.000 0.747 348 L CB -0.834 41.064 42.059 -0.268 0.000 0.896 348 L HN 0.360 nan 8.230 nan 0.000 0.432 349 A N 0.096 122.849 122.820 -0.113 0.000 1.917 349 A HA -0.262 4.113 4.320 0.091 0.000 0.219 349 A C 2.144 179.672 177.584 -0.094 0.000 1.182 349 A CA 1.935 53.923 52.037 -0.081 0.000 0.633 349 A CB -0.531 18.431 19.000 -0.063 0.000 0.819 349 A HN 0.479 nan 8.150 nan 0.000 0.448 350 E N -0.487 119.646 120.200 -0.111 0.000 2.118 350 E HA -0.106 4.298 4.350 0.091 0.000 0.195 350 E C 0.438 176.936 176.600 -0.170 0.000 0.992 350 E CA 0.546 56.875 56.400 -0.119 0.000 0.804 350 E CB -0.260 29.370 29.700 -0.116 0.000 0.741 350 E HN 0.610 nan 8.360 nan 0.000 0.458 351 L N 0.000 121.066 121.223 -0.262 0.000 2.949 351 L HA 0.000 4.395 4.340 0.091 0.000 0.249 351 L CA 0.000 54.558 54.840 -0.470 0.000 0.813 351 L CB 0.000 41.485 42.059 -0.956 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502