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 2v4r_1_A DATA FIRST_RESID 1 DATA SEQUENCE HMIVLFVDFD YFYAQVEEVL NPSLKGKPVV VCVFSGRFED SGAVATANYE DATA SEQUENCE ARKFGVKAGI PIVEAKKILP NAVYLPMRKE VYQQVSSRIM NLLREYSEKI DATA SEQUENCE EIASIDEAYL DISDKVRDYR EAYNLGLEIK NKILEKEKIT VTVGISKNKV DATA SEQUENCE FAKIAADMAK PNGIKVIDDE EVKRLIRELD IADVPGIGNI TAEKLKKLGI DATA SEQUENCE NKLVDTLSIE FDKLKGMIGE AKAKYLISLA RDEYNEPIRT RVRKSIGRIV DATA SEQUENCE TMKRNSRNLE EIKPYLFRAI EESYYKLDKR IPKAIHVVAV TEDLDIVSRG DATA SEQUENCE RTFPHGISKE TAYSESVKLL QKILEEDERK IRRIGVRFSK FIE 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 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.313 175.328 -0.025 0.000 0.993 1 H CA 0.000 56.033 56.048 -0.025 0.000 1.023 1 H CB 0.000 29.746 29.762 -0.026 0.000 1.292 2 M N 2.745 122.411 119.600 0.110 0.000 2.248 2 M HA 0.219 4.700 4.480 0.002 0.000 0.345 2 M C -0.845 175.505 176.300 0.084 0.000 1.243 2 M CA 0.675 56.020 55.300 0.075 0.000 1.090 2 M CB 0.399 33.033 32.600 0.056 0.000 1.683 2 M HN 0.141 nan 8.290 nan 0.000 0.450 3 I N 5.189 125.807 120.570 0.080 0.000 2.436 3 I HA 0.403 4.574 4.170 0.002 0.000 0.289 3 I C -1.103 175.109 176.117 0.159 0.000 1.010 3 I CA -0.904 60.465 61.300 0.114 0.000 1.098 3 I CB 1.836 39.855 38.000 0.032 0.000 1.266 3 I HN 0.352 nan 8.210 nan 0.000 0.434 4 V N 7.003 127.050 119.914 0.222 0.000 2.495 4 V HA 0.429 4.550 4.120 0.002 0.000 0.298 4 V C -0.422 175.831 176.094 0.265 0.000 1.031 4 V CA -0.637 61.809 62.300 0.243 0.000 0.871 4 V CB 2.351 34.341 31.823 0.279 0.000 0.988 4 V HN 0.500 nan 8.190 nan 0.000 0.432 5 L N 5.597 126.962 121.223 0.237 0.000 2.305 5 L HA 0.665 5.006 4.340 0.002 0.000 0.284 5 L C -1.228 175.771 176.870 0.215 0.000 1.013 5 L CA -0.369 54.586 54.840 0.192 0.000 0.819 5 L CB 1.173 43.294 42.059 0.103 0.000 1.227 5 L HN 0.622 nan 8.230 nan 0.000 0.417 6 F N 5.815 125.768 119.950 0.005 0.000 2.458 6 F HA 0.696 5.225 4.527 0.003 0.000 0.336 6 F C -1.113 174.589 175.800 -0.163 0.000 1.114 6 F CA -0.604 57.293 58.000 -0.171 0.000 0.987 6 F CB 1.619 40.475 39.000 -0.241 0.000 1.130 6 F HN 0.135 nan 8.300 nan 0.000 0.458 7 V N 5.130 124.473 119.914 -0.950 0.000 2.540 7 V HA 0.402 4.524 4.120 0.002 0.000 0.302 7 V C -1.237 174.202 176.094 -1.091 0.000 1.035 7 V CA -0.667 61.204 62.300 -0.715 0.000 0.873 7 V CB 1.689 33.321 31.823 -0.318 0.000 0.992 7 V HN 0.708 nan 8.190 nan 0.000 0.428 8 D N 3.155 123.130 120.400 -0.707 0.000 2.757 8 D HA 0.461 5.102 4.640 0.002 0.000 0.249 8 D C -1.026 175.142 176.300 -0.219 0.000 1.168 8 D CA -0.444 53.185 54.000 -0.617 0.000 0.870 8 D CB 1.489 42.075 40.800 -0.357 0.000 1.411 8 D HN 0.133 nan 8.370 nan 0.000 0.525 9 F N 1.556 121.324 119.950 -0.303 0.000 2.443 9 F HA 0.245 4.774 4.527 0.002 0.000 0.353 9 F C 1.145 176.869 175.800 -0.125 0.000 1.101 9 F CA -0.801 57.041 58.000 -0.262 0.000 1.226 9 F CB 0.213 38.910 39.000 -0.506 0.000 1.140 9 F HN 0.111 nan 8.300 nan 0.000 0.557 10 D N 2.539 122.990 120.400 0.085 0.000 2.425 10 D HA -0.002 4.639 4.640 0.002 0.000 0.247 10 D C 0.434 176.586 176.300 -0.246 0.000 1.147 10 D CA 0.067 54.096 54.000 0.049 0.000 0.879 10 D CB 0.088 40.952 40.800 0.107 0.000 1.179 10 D HN 0.621 nan 8.370 nan 0.000 0.456 11 Y N 0.301 120.679 120.300 0.129 0.000 2.915 11 Y HA -0.357 4.194 4.550 0.002 0.000 0.223 11 Y C 0.981 176.932 175.900 0.085 0.000 1.055 11 Y CA -0.420 57.676 58.100 -0.006 0.000 0.930 11 Y CB -2.242 36.141 38.460 -0.127 0.000 1.091 11 Y HN 0.284 nan 8.280 nan 0.000 0.517 12 F N 1.240 121.089 119.950 -0.168 0.000 2.039 12 F HA -0.381 4.147 4.527 0.002 0.000 0.296 12 F C 2.175 177.942 175.800 -0.055 0.000 1.119 12 F CA 2.115 60.061 58.000 -0.090 0.000 1.211 12 F CB -0.931 38.121 39.000 0.086 0.000 0.956 12 F HN 0.363 nan 8.300 nan 0.000 0.496 13 Y N 0.278 120.216 120.300 -0.604 0.000 2.053 13 Y HA -0.197 4.354 4.550 0.002 0.000 0.277 13 Y C 2.756 178.269 175.900 -0.644 0.000 1.159 13 Y CA 1.003 58.449 58.100 -1.089 0.000 1.125 13 Y CB -1.835 36.078 38.460 -0.912 0.000 0.969 13 Y HN 0.180 nan 8.280 nan 0.000 0.492 14 A N -0.114 122.648 122.820 -0.097 0.000 1.892 14 A HA -0.332 3.989 4.320 0.002 0.000 0.218 14 A C 2.316 179.942 177.584 0.071 0.000 1.188 14 A CA 2.217 54.279 52.037 0.043 0.000 0.631 14 A CB -1.087 18.026 19.000 0.190 0.000 0.822 14 A HN 0.584 nan 8.150 nan 0.000 0.447 15 Q N -0.491 119.306 119.800 -0.005 0.000 2.096 15 Q HA -0.151 4.190 4.340 0.002 0.000 0.204 15 Q C 2.025 177.979 176.000 -0.078 0.000 0.982 15 Q CA 1.990 57.723 55.803 -0.117 0.000 0.850 15 Q CB -0.238 28.171 28.738 -0.550 0.000 0.901 15 Q HN 0.450 nan 8.270 nan 0.000 0.422 16 V N 1.291 121.092 119.914 -0.189 0.000 2.295 16 V HA -0.243 3.879 4.120 0.002 0.000 0.246 16 V C 2.268 178.367 176.094 0.007 0.000 1.049 16 V CA 1.895 64.133 62.300 -0.103 0.000 1.024 16 V CB -0.550 31.190 31.823 -0.140 0.000 0.648 16 V HN 0.381 nan 8.190 nan 0.000 0.447 17 E N 0.201 120.416 120.200 0.024 0.000 2.097 17 E HA -0.260 4.091 4.350 0.002 0.000 0.196 17 E C 2.187 178.818 176.600 0.052 0.000 1.000 17 E CA 1.656 58.096 56.400 0.067 0.000 0.804 17 E CB -0.255 29.484 29.700 0.065 0.000 0.740 17 E HN 0.728 nan 8.360 nan 0.000 0.454 18 E N 0.234 120.469 120.200 0.059 0.000 2.106 18 E HA -0.095 4.256 4.350 0.002 0.000 0.192 18 E C 2.278 178.908 176.600 0.051 0.000 0.984 18 E CA 0.812 57.253 56.400 0.068 0.000 0.806 18 E CB 0.040 29.808 29.700 0.114 0.000 0.750 18 E HN 0.032 nan 8.360 nan 0.000 0.458 19 V N 1.243 121.180 119.914 0.039 0.000 2.295 19 V HA -0.234 3.887 4.120 0.002 0.000 0.246 19 V C 2.156 178.265 176.094 0.025 0.000 1.049 19 V CA 1.330 63.646 62.300 0.028 0.000 1.024 19 V CB -0.297 31.537 31.823 0.018 0.000 0.648 19 V HN 0.201 nan 8.190 nan 0.000 0.447 20 L N -0.055 121.184 121.223 0.025 0.000 2.362 20 L HA 0.023 4.364 4.340 0.002 0.000 0.219 20 L C 1.197 178.081 176.870 0.023 0.000 1.134 20 L CA 1.567 56.419 54.840 0.020 0.000 0.807 20 L CB -0.745 41.324 42.059 0.018 0.000 0.927 20 L HN 0.491 nan 8.230 nan 0.000 0.447 21 N N -1.400 117.318 118.700 0.030 0.000 2.716 21 N HA 0.144 4.885 4.740 0.002 0.000 0.245 21 N C -2.136 173.393 175.510 0.033 0.000 1.495 21 N CA -0.967 52.100 53.050 0.030 0.000 0.759 21 N CB 1.023 39.530 38.487 0.032 0.000 1.261 21 N HN -0.186 nan 8.380 nan 0.000 0.515 22 P HA -0.244 nan 4.420 nan 0.000 0.218 22 P C 1.350 178.669 177.300 0.033 0.000 1.147 22 P CA 1.404 64.523 63.100 0.033 0.000 0.827 22 P CB 0.182 31.897 31.700 0.026 0.000 0.778 23 S N -1.103 114.614 115.700 0.029 0.000 2.402 23 S HA -0.118 4.353 4.470 0.002 0.000 0.229 23 S C 1.855 176.473 174.600 0.029 0.000 1.021 23 S CA 0.939 59.156 58.200 0.027 0.000 0.974 23 S CB -1.589 61.626 63.200 0.025 0.000 0.800 23 S HN 0.134 nan 8.310 nan 0.000 0.484 24 L N 0.619 121.862 121.223 0.033 0.000 2.187 24 L HA 0.004 4.346 4.340 0.002 0.000 0.213 24 L C 1.325 178.217 176.870 0.035 0.000 1.100 24 L CA 0.790 55.649 54.840 0.032 0.000 0.765 24 L CB -0.659 41.423 42.059 0.037 0.000 0.904 24 L HN 0.249 nan 8.230 nan 0.000 0.437 25 K N 0.324 120.751 120.400 0.046 0.000 2.550 25 K HA 0.036 4.357 4.320 0.002 0.000 0.280 25 K C 1.173 177.792 176.600 0.033 0.000 0.987 25 K CA 0.793 57.110 56.287 0.050 0.000 1.048 25 K CB 0.242 32.776 32.500 0.056 0.000 0.879 25 K HN 0.298 nan 8.250 nan 0.000 0.491 26 G N 2.445 111.260 108.800 0.026 0.000 2.253 26 G HA2 -0.296 3.665 3.960 0.002 0.000 0.251 26 G HA3 -0.296 3.665 3.960 0.002 0.000 0.251 26 G C 0.008 174.918 174.900 0.016 0.000 0.998 26 G CA 0.261 45.372 45.100 0.018 0.000 0.621 26 G HN 0.541 nan 8.290 nan 0.000 0.524 27 K N 1.401 121.808 120.400 0.012 0.000 2.106 27 K HA 0.535 4.856 4.320 0.002 0.000 0.246 27 K C -2.539 174.054 176.600 -0.013 0.000 0.987 27 K CA -1.814 54.476 56.287 0.004 0.000 0.904 27 K CB 1.819 34.320 32.500 0.002 0.000 1.071 27 K HN 0.044 nan 8.250 nan 0.000 0.453 28 P HA 0.141 nan 4.420 nan 0.000 0.293 28 P C -0.905 176.323 177.300 -0.120 0.000 1.313 28 P CA -0.348 62.720 63.100 -0.055 0.000 0.787 28 P CB 1.004 32.687 31.700 -0.028 0.000 0.910 29 V N 4.859 124.703 119.914 -0.118 0.000 2.459 29 V HA 0.359 4.480 4.120 0.002 0.000 0.295 29 V C 0.223 176.215 176.094 -0.171 0.000 1.029 29 V CA -0.673 61.547 62.300 -0.132 0.000 0.874 29 V CB 2.238 34.033 31.823 -0.045 0.000 0.985 29 V HN 0.269 nan 8.190 nan 0.000 0.438 30 V N 5.226 124.994 119.914 -0.245 0.000 2.419 30 V HA 0.339 4.460 4.120 0.002 0.000 0.287 30 V C -0.209 175.835 176.094 -0.084 0.000 1.017 30 V CA -0.639 61.539 62.300 -0.202 0.000 0.844 30 V CB 1.770 33.373 31.823 -0.368 0.000 1.011 30 V HN 0.612 nan 8.190 nan 0.000 0.429 31 V N 4.223 124.114 119.914 -0.039 0.000 2.455 31 V HA 0.342 4.464 4.120 0.002 0.000 0.273 31 V C 0.266 176.345 176.094 -0.025 0.000 1.045 31 V CA -0.090 62.211 62.300 0.001 0.000 0.976 31 V CB 0.686 32.535 31.823 0.043 0.000 0.993 31 V HN 1.017 nan 8.190 nan 0.000 0.475 32 C N 4.146 123.383 119.300 -0.106 0.000 2.779 32 C HA 0.756 5.217 4.460 0.002 0.000 0.314 32 C C -0.038 174.782 174.990 -0.283 0.000 1.231 32 C CA -0.953 57.925 59.018 -0.233 0.000 1.652 32 C CB 1.614 29.086 27.740 -0.447 0.000 2.198 32 C HN 0.551 nan 8.230 nan 0.000 0.483 33 V N 1.905 121.685 119.914 -0.224 0.000 2.293 33 V HA 0.300 4.421 4.120 0.002 0.000 0.275 33 V C -0.820 175.210 176.094 -0.106 0.000 1.021 33 V CA -0.046 62.186 62.300 -0.113 0.000 0.815 33 V CB -0.022 31.793 31.823 -0.014 0.000 1.025 33 V HN 0.666 nan 8.190 nan 0.000 0.448 34 F N 3.493 123.449 119.950 0.010 0.000 2.462 34 F HA 0.179 4.707 4.527 0.002 0.000 0.360 34 F C 1.807 177.574 175.800 -0.056 0.000 1.134 34 F CA -0.189 57.792 58.000 -0.031 0.000 1.148 34 F CB 1.342 40.331 39.000 -0.018 0.000 1.147 34 F HN 0.609 nan 8.300 nan 0.000 0.550 35 S N 1.819 117.575 115.700 0.092 0.000 2.555 35 S HA 0.073 4.544 4.470 0.002 0.000 0.230 35 S C 1.979 176.550 174.600 -0.048 0.000 0.978 35 S CA 0.430 58.621 58.200 -0.015 0.000 0.934 35 S CB -0.700 62.443 63.200 -0.096 0.000 0.766 35 S HN 1.109 nan 8.310 nan 0.000 0.533 36 G N 2.126 110.895 108.800 -0.051 0.000 2.205 36 G HA2 -0.413 3.549 3.960 0.002 0.000 0.269 36 G HA3 -0.413 3.549 3.960 0.002 0.000 0.269 36 G C 1.095 175.934 174.900 -0.101 0.000 0.977 36 G CA 0.785 45.840 45.100 -0.075 0.000 0.652 36 G HN 0.592 nan 8.290 nan 0.000 0.539 37 R N -0.578 119.810 120.500 -0.187 0.000 2.094 37 R HA 0.057 4.398 4.340 0.002 0.000 0.239 37 R C 1.330 177.623 176.300 -0.011 0.000 1.137 37 R CA 1.892 57.914 56.100 -0.129 0.000 0.943 37 R CB -0.337 29.837 30.300 -0.210 0.000 0.850 37 R HN 0.869 nan 8.270 nan 0.000 0.433 38 F N -1.526 118.424 119.950 -0.000 0.000 2.664 38 F HA 0.372 4.900 4.527 0.002 0.000 0.317 38 F C -0.564 175.213 175.800 -0.039 0.000 1.108 38 F CA -2.040 55.950 58.000 -0.017 0.000 0.957 38 F CB 0.720 39.713 39.000 -0.010 0.000 1.365 38 F HN -0.217 nan 8.300 nan 0.000 0.475 39 E N 1.507 121.869 120.200 0.270 0.000 2.585 39 E HA -0.048 4.303 4.350 0.002 0.000 0.252 39 E C -0.508 176.185 176.600 0.155 0.000 0.981 39 E CA 1.164 57.619 56.400 0.091 0.000 0.943 39 E CB -0.182 29.548 29.700 0.050 0.000 0.923 39 E HN 0.723 nan 8.360 nan 0.000 0.486 40 D N 2.078 122.430 120.400 -0.080 0.000 3.068 40 D HA -0.160 4.481 4.640 0.002 0.000 0.218 40 D C -0.403 176.009 176.300 0.187 0.000 1.145 40 D CA 1.246 55.303 54.000 0.095 0.000 0.896 40 D CB -1.525 39.353 40.800 0.129 0.000 1.105 40 D HN 0.497 nan 8.370 nan 0.000 0.423 41 S N -0.597 115.002 115.700 -0.168 0.000 2.601 41 S HA 0.695 5.166 4.470 0.002 0.000 0.271 41 S C 0.869 175.400 174.600 -0.116 0.000 1.305 41 S CA 0.496 58.356 58.200 -0.566 0.000 1.022 41 S CB 2.677 64.871 63.200 -1.675 0.000 0.940 41 S HN 0.890 nan 8.310 nan 0.000 0.525 42 G N 0.334 109.078 108.800 -0.093 0.000 2.293 42 G HA2 0.528 4.489 3.960 0.002 0.000 0.282 42 G HA3 0.528 4.489 3.960 0.002 0.000 0.282 42 G C -0.776 174.118 174.900 -0.010 0.000 1.299 42 G CA -0.180 44.905 45.100 -0.025 0.000 1.018 42 G HN 1.707 nan 8.290 nan 0.000 0.478 43 A N -1.771 121.031 122.820 -0.030 0.000 2.524 43 A HA 0.888 5.209 4.320 0.002 0.000 0.286 43 A C -0.793 176.769 177.584 -0.037 0.000 1.203 43 A CA -0.061 51.965 52.037 -0.017 0.000 0.736 43 A CB 1.536 20.531 19.000 -0.008 0.000 1.322 43 A HN 1.832 nan 8.150 nan 0.000 0.424 44 V N 1.604 121.510 119.914 -0.013 0.000 2.348 44 V HA 0.437 4.558 4.120 0.002 0.000 0.270 44 V C 1.344 177.421 176.094 -0.027 0.000 1.037 44 V CA 0.433 62.723 62.300 -0.016 0.000 0.872 44 V CB 0.375 32.200 31.823 0.004 0.000 1.002 44 V HN 1.189 nan 8.190 nan 0.000 0.464 45 A N 4.368 127.176 122.820 -0.020 0.000 1.873 45 A HA 0.093 4.414 4.320 0.002 0.000 0.215 45 A C 1.168 178.693 177.584 -0.098 0.000 1.186 45 A CA 1.938 53.965 52.037 -0.017 0.000 0.616 45 A CB 0.045 19.106 19.000 0.103 0.000 0.823 45 A HN 0.735 nan 8.150 nan 0.000 0.442 46 T N -4.014 110.488 114.554 -0.087 0.000 2.700 46 T HA 0.549 4.900 4.350 0.002 0.000 0.307 46 T C -1.927 172.720 174.700 -0.088 0.000 1.580 46 T CA 0.146 62.173 62.100 -0.122 0.000 0.992 46 T CB 1.210 69.956 68.868 -0.204 0.000 1.577 46 T HN 1.299 nan 8.240 nan 0.000 0.496 47 A N 2.076 124.831 122.820 -0.107 0.000 2.549 47 A HA 0.747 5.069 4.320 0.002 0.000 0.297 47 A C -0.614 176.871 177.584 -0.164 0.000 1.061 47 A CA -0.842 51.126 52.037 -0.115 0.000 0.690 47 A CB 1.249 20.179 19.000 -0.117 0.000 1.287 47 A HN 0.996 nan 8.150 nan 0.000 0.402 48 N N 0.169 118.767 118.700 -0.169 0.000 2.354 48 N HA 0.179 4.920 4.740 0.002 0.000 0.246 48 N C 0.340 175.589 175.510 -0.435 0.000 1.285 48 N CA 0.082 52.892 53.050 -0.400 0.000 0.925 48 N CB -0.106 38.156 38.487 -0.376 0.000 1.174 48 N HN 0.590 nan 8.380 nan 0.000 0.478 49 Y N -1.020 118.980 120.300 -0.500 0.000 2.315 49 Y HA -0.161 4.390 4.550 0.002 0.000 0.288 49 Y C 1.895 177.675 175.900 -0.200 0.000 1.154 49 Y CA 1.354 59.280 58.100 -0.290 0.000 1.229 49 Y CB -0.140 38.147 38.460 -0.289 0.000 0.980 49 Y HN 0.583 nan 8.280 nan 0.000 0.540 50 E N -0.014 120.153 120.200 -0.056 0.000 2.097 50 E HA -0.245 4.106 4.350 0.002 0.000 0.196 50 E C 2.242 178.891 176.600 0.083 0.000 1.000 50 E CA 1.581 57.984 56.400 0.005 0.000 0.804 50 E CB -0.389 29.309 29.700 -0.003 0.000 0.740 50 E HN 0.458 nan 8.360 nan 0.000 0.454 51 A N -0.332 122.502 122.820 0.023 0.000 2.044 51 A HA 0.074 4.395 4.320 0.002 0.000 0.213 51 A C 2.016 179.634 177.584 0.057 0.000 1.169 51 A CA 0.622 52.712 52.037 0.088 0.000 0.724 51 A CB -0.110 18.873 19.000 -0.027 0.000 0.840 51 A HN 0.055 nan 8.150 nan 0.000 0.463 52 R N 0.384 120.850 120.500 -0.056 0.000 2.096 52 R HA -0.095 4.247 4.340 0.002 0.000 0.235 52 R C 1.850 178.119 176.300 -0.051 0.000 1.127 52 R CA 1.604 57.656 56.100 -0.080 0.000 0.968 52 R CB -0.191 29.984 30.300 -0.209 0.000 0.861 52 R HN 0.457 nan 8.270 nan 0.000 0.440 53 K N -0.620 119.713 120.400 -0.111 0.000 2.160 53 K HA -0.169 4.153 4.320 0.002 0.000 0.206 53 K C 1.193 177.594 176.600 -0.331 0.000 1.047 53 K CA 1.378 57.501 56.287 -0.272 0.000 0.930 53 K CB -0.086 32.113 32.500 -0.501 0.000 0.720 53 K HN 0.175 nan 8.250 nan 0.000 0.450 54 F N -0.440 119.509 119.950 -0.002 0.000 2.692 54 F HA 0.185 4.714 4.527 0.002 0.000 0.303 54 F C 1.435 177.236 175.800 0.002 0.000 1.114 54 F CA 0.401 58.401 58.000 0.001 0.000 1.361 54 F CB 0.603 39.603 39.000 -0.000 0.000 1.063 54 F HN 0.176 nan 8.300 nan 0.000 0.550 55 G N -0.338 108.532 108.800 0.116 0.000 2.176 55 G HA2 -0.247 3.714 3.960 0.002 0.000 0.232 55 G HA3 -0.247 3.714 3.960 0.002 0.000 0.232 55 G C 0.056 174.992 174.900 0.060 0.000 0.986 55 G CA -0.017 45.129 45.100 0.075 0.000 0.643 55 G HN 0.089 nan 8.290 nan 0.000 0.522 56 V N 3.021 122.977 119.914 0.069 0.000 2.313 56 V HA 0.461 4.582 4.120 0.002 0.000 0.252 56 V C 0.720 176.810 176.094 -0.007 0.000 1.112 56 V CA 0.774 63.100 62.300 0.043 0.000 0.984 56 V CB 0.178 32.032 31.823 0.051 0.000 1.157 56 V HN 0.653 nan 8.190 nan 0.000 0.493 57 K N 3.303 123.696 120.400 -0.012 0.000 2.346 57 K HA 0.915 5.237 4.320 0.002 0.000 0.238 57 K C -0.188 176.391 176.600 -0.036 0.000 1.039 57 K CA -0.978 55.283 56.287 -0.043 0.000 0.861 57 K CB 1.701 34.175 32.500 -0.042 0.000 1.278 57 K HN 0.356 nan 8.250 nan 0.000 0.460 58 A N 0.149 122.935 122.820 -0.057 0.000 2.566 58 A HA 0.390 4.712 4.320 0.002 0.000 0.245 58 A C 1.168 178.733 177.584 -0.032 0.000 1.056 58 A CA 1.058 53.063 52.037 -0.054 0.000 0.757 58 A CB -1.351 17.601 19.000 -0.080 0.000 0.979 58 A HN 1.196 nan 8.150 nan 0.000 0.508 59 G N 1.533 110.321 108.800 -0.020 0.000 2.307 59 G HA2 -0.197 3.765 3.960 0.002 0.000 0.210 59 G HA3 -0.197 3.765 3.960 0.002 0.000 0.210 59 G C 0.439 175.342 174.900 0.005 0.000 1.005 59 G CA -0.010 45.085 45.100 -0.008 0.000 0.634 59 G HN 1.813 nan 8.290 nan 0.000 0.496 60 I N 0.241 120.818 120.570 0.012 0.000 2.779 60 I HA 0.618 4.789 4.170 0.002 0.000 0.285 60 I C -2.300 173.840 176.117 0.038 0.000 1.134 60 I CA -2.080 59.238 61.300 0.029 0.000 1.398 60 I CB 0.755 38.778 38.000 0.038 0.000 1.404 60 I HN -0.092 nan 8.210 nan 0.000 0.587 61 P HA 0.244 nan 4.420 nan 0.000 0.271 61 P C 0.684 178.030 177.300 0.077 0.000 1.216 61 P CA -0.137 63.002 63.100 0.065 0.000 0.776 61 P CB 0.791 32.544 31.700 0.089 0.000 0.881 62 I N 1.739 122.354 120.570 0.075 0.000 2.399 62 I HA -0.246 3.925 4.170 0.002 0.000 0.254 62 I C 2.064 178.226 176.117 0.075 0.000 1.146 62 I CA 1.237 62.586 61.300 0.081 0.000 1.412 62 I CB -0.391 37.651 38.000 0.071 0.000 1.076 62 I HN 0.201 nan 8.210 nan 0.000 0.432 63 V N 0.857 120.834 119.914 0.105 0.000 2.261 63 V HA -0.289 3.832 4.120 0.002 0.000 0.246 63 V C 2.371 178.504 176.094 0.065 0.000 1.047 63 V CA 2.041 64.397 62.300 0.093 0.000 1.015 63 V CB -0.525 31.382 31.823 0.140 0.000 0.642 63 V HN 0.450 nan 8.190 nan 0.000 0.446 64 E N -0.241 120.002 120.200 0.072 0.000 2.265 64 E HA -0.160 4.191 4.350 0.002 0.000 0.196 64 E C 2.218 178.865 176.600 0.078 0.000 0.996 64 E CA 1.062 57.500 56.400 0.062 0.000 0.832 64 E CB -0.227 29.508 29.700 0.057 0.000 0.756 64 E HN 0.629 nan 8.360 nan 0.000 0.491 65 A N 1.722 124.606 122.820 0.106 0.000 1.872 65 A HA -0.166 4.155 4.320 0.002 0.000 0.214 65 A C 1.947 179.657 177.584 0.209 0.000 1.187 65 A CA 1.132 53.274 52.037 0.174 0.000 0.614 65 A CB -0.169 18.992 19.000 0.269 0.000 0.826 65 A HN 0.016 nan 8.150 nan 0.000 0.442 66 K N -0.144 120.319 120.400 0.105 0.000 2.209 66 K HA -0.097 4.224 4.320 0.002 0.000 0.204 66 K C 1.918 178.549 176.600 0.053 0.000 1.048 66 K CA 1.271 57.577 56.287 0.031 0.000 0.940 66 K CB -0.102 32.313 32.500 -0.141 0.000 0.729 66 K HN 0.405 nan 8.250 nan 0.000 0.451 67 K N 0.513 120.941 120.400 0.046 0.000 2.103 67 K HA -0.029 4.292 4.320 0.002 0.000 0.204 67 K C 2.048 178.666 176.600 0.030 0.000 1.052 67 K CA 0.939 57.244 56.287 0.030 0.000 0.945 67 K CB 0.032 32.547 32.500 0.025 0.000 0.722 67 K HN 0.103 nan 8.250 nan 0.000 0.443 68 I N 0.583 121.182 120.570 0.048 0.000 2.277 68 I HA -0.158 4.013 4.170 0.002 0.000 0.243 68 I C 0.913 177.023 176.117 -0.011 0.000 1.094 68 I CA 1.003 62.319 61.300 0.026 0.000 1.393 68 I CB 0.232 38.266 38.000 0.057 0.000 1.078 68 I HN -0.003 nan 8.210 nan 0.000 0.417 69 L N 2.158 123.411 121.223 0.050 0.000 2.637 69 L HA 0.265 4.606 4.340 0.002 0.000 0.241 69 L C -1.632 175.326 176.870 0.146 0.000 1.398 69 L CA -1.058 53.797 54.840 0.026 0.000 0.895 69 L CB 0.524 42.584 42.059 0.002 0.000 1.183 69 L HN -0.054 nan 8.230 nan 0.000 0.497 70 P HA -0.167 nan 4.420 nan 0.000 0.222 70 P C 0.354 177.741 177.300 0.144 0.000 1.142 70 P CA 1.292 64.455 63.100 0.106 0.000 0.788 70 P CB 0.315 32.038 31.700 0.037 0.000 0.767 71 N N -0.913 117.856 118.700 0.116 0.000 2.204 71 N HA 0.194 4.935 4.740 0.002 0.000 0.219 71 N C 0.580 176.145 175.510 0.091 0.000 1.151 71 N CA -0.112 52.997 53.050 0.098 0.000 0.867 71 N CB 0.782 39.290 38.487 0.035 0.000 1.043 71 N HN 0.112 nan 8.380 nan 0.000 0.516 72 A N 0.579 123.458 122.820 0.098 0.000 2.313 72 A HA 0.424 4.745 4.320 0.002 0.000 0.261 72 A C 0.468 177.987 177.584 -0.109 0.000 1.090 72 A CA -0.253 51.725 52.037 -0.099 0.000 0.807 72 A CB 0.618 19.428 19.000 -0.318 0.000 1.055 72 A HN -0.021 nan 8.150 nan 0.000 0.492 73 V N 1.177 120.992 119.914 -0.164 0.000 2.455 73 V HA 0.164 4.285 4.120 0.002 0.000 0.273 73 V C -0.991 175.000 176.094 -0.172 0.000 1.045 73 V CA 0.381 62.648 62.300 -0.054 0.000 0.976 73 V CB -0.391 31.419 31.823 -0.022 0.000 0.993 73 V HN 0.640 nan 8.190 nan 0.000 0.475 74 Y N 5.560 125.896 120.300 0.059 0.000 2.478 74 Y HA 0.563 5.114 4.550 0.002 0.000 0.329 74 Y C 0.107 176.049 175.900 0.070 0.000 0.967 74 Y CA -0.461 57.673 58.100 0.057 0.000 1.255 74 Y CB 1.071 39.589 38.460 0.098 0.000 1.103 74 Y HN 0.459 nan 8.280 nan 0.000 0.497 75 L N 6.234 127.537 121.223 0.133 0.000 2.343 75 L HA 0.553 4.894 4.340 0.002 0.000 0.275 75 L C -2.224 174.680 176.870 0.058 0.000 1.056 75 L CA -2.245 52.662 54.840 0.111 0.000 0.804 75 L CB 1.456 43.565 42.059 0.082 0.000 1.203 75 L HN 0.324 nan 8.230 nan 0.000 0.440 76 P HA 0.088 nan 4.420 nan 0.000 0.278 76 P C -0.755 176.581 177.300 0.060 0.000 1.238 76 P CA -0.592 62.537 63.100 0.048 0.000 0.794 76 P CB 1.157 32.948 31.700 0.151 0.000 0.955 77 M N 3.613 123.244 119.600 0.052 0.000 2.245 77 M HA 0.101 4.582 4.480 0.002 0.000 0.344 77 M C 0.170 176.494 176.300 0.039 0.000 1.170 77 M CA 0.560 55.938 55.300 0.130 0.000 1.135 77 M CB 0.213 32.900 32.600 0.146 0.000 1.574 77 M HN 0.259 nan 8.290 nan 0.000 0.452 78 R N 3.806 124.251 120.500 -0.090 0.000 2.585 78 R HA 0.190 4.531 4.340 0.002 0.000 0.278 78 R C 0.430 176.191 176.300 -0.898 0.000 1.663 78 R CA -0.731 55.102 56.100 -0.446 0.000 1.592 78 R CB 0.662 30.684 30.300 -0.463 0.000 1.200 78 R HN 0.700 nan 8.270 nan 0.000 0.611 79 K N 1.311 121.463 120.400 -0.414 0.000 2.059 79 K HA -0.198 4.123 4.320 0.002 0.000 0.212 79 K C 1.437 177.855 176.600 -0.303 0.000 1.050 79 K CA 1.618 57.727 56.287 -0.296 0.000 0.927 79 K CB 0.346 32.813 32.500 -0.056 0.000 0.714 79 K HN 0.357 nan 8.250 nan 0.000 0.447 80 E N 0.525 120.582 120.200 -0.238 0.000 2.070 80 E HA -0.153 4.198 4.350 0.002 0.000 0.197 80 E C 2.195 178.670 176.600 -0.208 0.000 1.004 80 E CA 1.014 57.315 56.400 -0.165 0.000 0.805 80 E CB -0.479 29.153 29.700 -0.113 0.000 0.744 80 E HN 0.077 nan 8.360 nan 0.000 0.451 81 V N 0.742 120.436 119.914 -0.367 0.000 2.261 81 V HA -0.273 3.848 4.120 0.002 0.000 0.246 81 V C 2.226 178.175 176.094 -0.242 0.000 1.047 81 V CA 1.982 64.084 62.300 -0.330 0.000 1.015 81 V CB -0.968 30.593 31.823 -0.437 0.000 0.642 81 V HN 0.174 nan 8.190 nan 0.000 0.446 82 Y N 0.685 120.865 120.300 -0.200 0.000 2.193 82 Y HA -0.260 4.291 4.550 0.002 0.000 0.285 82 Y C 2.641 178.612 175.900 0.119 0.000 1.166 82 Y CA 1.545 59.515 58.100 -0.216 0.000 1.181 82 Y CB -1.157 36.958 38.460 -0.575 0.000 0.976 82 Y HN 0.299 nan 8.280 nan 0.000 0.520 83 Q N 0.498 120.393 119.800 0.157 0.000 2.119 83 Q HA -0.155 4.186 4.340 0.002 0.000 0.201 83 Q C 1.850 177.932 176.000 0.137 0.000 0.972 83 Q CA 1.672 57.581 55.803 0.177 0.000 0.847 83 Q CB -0.196 28.593 28.738 0.085 0.000 0.903 83 Q HN 0.576 nan 8.270 nan 0.000 0.433 84 Q N -1.049 118.794 119.800 0.071 0.000 2.311 84 Q HA -0.014 4.327 4.340 0.002 0.000 0.203 84 Q C 1.929 177.980 176.000 0.085 0.000 0.954 84 Q CA 1.155 56.989 55.803 0.052 0.000 0.885 84 Q CB 0.394 29.135 28.738 0.004 0.000 0.963 84 Q HN 0.265 nan 8.270 nan 0.000 0.471 85 V N 0.299 120.299 119.914 0.143 0.000 2.488 85 V HA -0.185 3.936 4.120 0.002 0.000 0.246 85 V C 2.346 178.558 176.094 0.197 0.000 1.046 85 V CA 1.675 64.076 62.300 0.168 0.000 1.053 85 V CB -0.308 31.650 31.823 0.225 0.000 0.679 85 V HN 0.324 nan 8.190 nan 0.000 0.458 86 S N 0.333 116.238 115.700 0.342 0.000 2.353 86 S HA -0.235 4.236 4.470 0.002 0.000 0.222 86 S C 2.273 176.968 174.600 0.159 0.000 1.035 86 S CA 2.275 60.638 58.200 0.271 0.000 1.025 86 S CB -0.407 63.007 63.200 0.355 0.000 0.902 86 S HN 0.598 nan 8.310 nan 0.000 0.440 87 S N 1.892 117.673 115.700 0.135 0.000 2.368 87 S HA -0.169 4.302 4.470 0.002 0.000 0.226 87 S C 2.009 176.642 174.600 0.056 0.000 1.044 87 S CA 1.639 59.890 58.200 0.085 0.000 1.062 87 S CB -0.530 62.709 63.200 0.064 0.000 0.931 87 S HN 0.578 nan 8.310 nan 0.000 0.440 88 R N 0.621 121.144 120.500 0.039 0.000 2.073 88 R HA -0.003 4.338 4.340 0.002 0.000 0.234 88 R C 2.318 178.619 176.300 0.001 0.000 1.134 88 R CA 1.449 57.558 56.100 0.015 0.000 0.952 88 R CB -0.662 29.641 30.300 0.006 0.000 0.850 88 R HN 0.416 nan 8.270 nan 0.000 0.433 89 I N 0.475 121.026 120.570 -0.032 0.000 2.208 89 I HA -0.286 3.885 4.170 0.002 0.000 0.245 89 I C 2.369 178.499 176.117 0.021 0.000 1.097 89 I CA 1.119 62.370 61.300 -0.082 0.000 1.363 89 I CB -0.208 37.597 38.000 -0.325 0.000 1.051 89 I HN 0.123 nan 8.210 nan 0.000 0.413 90 M N 0.716 120.361 119.600 0.076 0.000 2.213 90 M HA -0.176 4.305 4.480 0.002 0.000 0.263 90 M C 1.816 178.158 176.300 0.070 0.000 1.062 90 M CA 1.666 57.026 55.300 0.101 0.000 1.105 90 M CB -0.816 31.846 32.600 0.102 0.000 1.385 90 M HN 0.162 nan 8.290 nan 0.000 0.417 91 N N -0.498 118.231 118.700 0.048 0.000 2.409 91 N HA 0.031 4.773 4.740 0.002 0.000 0.179 91 N C 1.513 177.041 175.510 0.029 0.000 1.032 91 N CA 0.925 53.995 53.050 0.033 0.000 0.898 91 N CB -0.121 38.377 38.487 0.019 0.000 0.971 91 N HN 0.395 nan 8.380 nan 0.000 0.441 92 L N 0.198 121.446 121.223 0.041 0.000 2.395 92 L HA 0.074 4.415 4.340 0.002 0.000 0.218 92 L C 1.975 178.927 176.870 0.137 0.000 1.130 92 L CA 0.306 55.179 54.840 0.055 0.000 0.826 92 L CB -0.155 41.940 42.059 0.061 0.000 0.941 92 L HN 0.065 nan 8.230 nan 0.000 0.451 93 L N -0.465 120.851 121.223 0.155 0.000 2.240 93 L HA -0.051 4.290 4.340 0.002 0.000 0.211 93 L C 2.603 179.595 176.870 0.203 0.000 1.106 93 L CA 0.669 55.657 54.840 0.247 0.000 0.793 93 L CB -0.285 41.863 42.059 0.150 0.000 0.927 93 L HN 0.227 nan 8.230 nan 0.000 0.446 94 R N -0.028 120.525 120.500 0.089 0.000 2.237 94 R HA -0.108 4.234 4.340 0.002 0.000 0.219 94 R C 1.725 178.011 176.300 -0.024 0.000 1.080 94 R CA 0.618 56.744 56.100 0.043 0.000 0.995 94 R CB -0.070 30.244 30.300 0.023 0.000 0.875 94 R HN 0.382 nan 8.270 nan 0.000 0.462 95 E N -0.040 120.083 120.200 -0.128 0.000 2.268 95 E HA -0.157 4.195 4.350 0.002 0.000 0.195 95 E C 1.075 177.405 176.600 -0.449 0.000 0.995 95 E CA 1.149 57.349 56.400 -0.334 0.000 0.836 95 E CB -0.059 29.321 29.700 -0.533 0.000 0.763 95 E HN 0.502 nan 8.360 nan 0.000 0.491 96 Y N -0.137 120.171 120.300 0.014 0.000 2.478 96 Y HA 0.254 4.805 4.550 0.002 0.000 0.261 96 Y C 0.553 176.469 175.900 0.025 0.000 1.127 96 Y CA -0.012 58.098 58.100 0.018 0.000 1.288 96 Y CB 0.950 39.420 38.460 0.017 0.000 1.084 96 Y HN -0.251 nan 8.280 nan 0.000 0.530 97 S N -1.074 114.701 115.700 0.124 0.000 2.606 97 S HA 0.164 4.635 4.470 0.002 0.000 0.290 97 S C -0.179 174.461 174.600 0.066 0.000 1.103 97 S CA -0.780 57.477 58.200 0.094 0.000 0.870 97 S CB 1.242 64.513 63.200 0.118 0.000 1.077 97 S HN 0.058 nan 8.310 nan 0.000 0.448 98 E N 1.194 121.423 120.200 0.048 0.000 2.190 98 E HA 0.092 4.443 4.350 0.002 0.000 0.191 98 E C -0.256 176.373 176.600 0.049 0.000 0.978 98 E CA 0.725 57.148 56.400 0.038 0.000 0.839 98 E CB 0.050 29.765 29.700 0.026 0.000 0.787 98 E HN 0.371 nan 8.360 nan 0.000 0.473 99 K N 1.332 121.766 120.400 0.056 0.000 2.167 99 K HA 0.250 4.571 4.320 0.002 0.000 0.275 99 K C -0.470 176.181 176.600 0.085 0.000 1.103 99 K CA 0.171 56.495 56.287 0.061 0.000 0.963 99 K CB 0.159 32.694 32.500 0.058 0.000 1.243 99 K HN 0.092 nan 8.250 nan 0.000 0.407 100 I N 1.108 121.729 120.570 0.085 0.000 2.534 100 I HA 0.188 4.359 4.170 0.002 0.000 0.288 100 I C -1.286 174.898 176.117 0.112 0.000 1.077 100 I CA -0.629 60.736 61.300 0.109 0.000 1.051 100 I CB 1.549 39.607 38.000 0.096 0.000 1.234 100 I HN 0.503 nan 8.210 nan 0.000 0.425 101 E N 8.453 128.749 120.200 0.161 0.000 2.063 101 E HA 0.367 4.718 4.350 0.002 0.000 0.265 101 E C -0.979 175.740 176.600 0.199 0.000 0.919 101 E CA -0.663 55.834 56.400 0.163 0.000 0.756 101 E CB 0.947 30.740 29.700 0.156 0.000 1.120 101 E HN 0.618 nan 8.360 nan 0.000 0.414 102 I N 4.961 125.604 120.570 0.122 0.000 2.372 102 I HA 0.048 4.219 4.170 0.002 0.000 0.298 102 I C 1.269 177.447 176.117 0.102 0.000 1.137 102 I CA -0.096 61.256 61.300 0.086 0.000 1.314 102 I CB 0.807 38.841 38.000 0.056 0.000 1.444 102 I HN 0.660 nan 8.210 nan 0.000 0.541 103 A N 4.942 127.849 122.820 0.146 0.000 1.969 103 A HA -0.003 4.318 4.320 0.002 0.000 0.218 103 A C 1.129 178.762 177.584 0.081 0.000 1.169 103 A CA 1.464 53.603 52.037 0.169 0.000 0.635 103 A CB -0.080 19.114 19.000 0.323 0.000 0.810 103 A HN 0.744 nan 8.150 nan 0.000 0.445 104 S N -3.232 112.480 115.700 0.020 0.000 2.671 104 S HA 0.341 4.812 4.470 0.002 0.000 0.270 104 S C 0.536 175.120 174.600 -0.027 0.000 1.166 104 S CA 0.087 58.292 58.200 0.008 0.000 0.868 104 S CB -0.224 62.979 63.200 0.004 0.000 1.190 104 S HN 0.332 nan 8.310 nan 0.000 0.494 105 I N 1.338 121.925 120.570 0.028 0.000 2.530 105 I HA -0.099 4.072 4.170 0.002 0.000 0.257 105 I C 0.785 176.852 176.117 -0.083 0.000 1.179 105 I CA 2.285 63.639 61.300 0.090 0.000 1.440 105 I CB -0.134 38.037 38.000 0.285 0.000 1.087 105 I HN 0.793 nan 8.210 nan 0.000 0.440 106 D N -0.643 119.557 120.400 -0.334 0.000 2.620 106 D HA 0.145 4.786 4.640 0.002 0.000 0.260 106 D C -0.253 175.285 176.300 -1.270 0.000 1.367 106 D CA -0.219 53.189 54.000 -0.987 0.000 0.805 106 D CB 0.052 40.492 40.800 -0.599 0.000 1.096 106 D HN 0.344 nan 8.370 nan 0.000 0.488 107 E N -0.277 119.449 120.200 -0.790 0.000 2.408 107 E HA 0.793 5.144 4.350 0.002 0.000 0.275 107 E C -1.366 174.950 176.600 -0.473 0.000 0.935 107 E CA -1.334 54.638 56.400 -0.715 0.000 0.775 107 E CB 2.493 32.015 29.700 -0.297 0.000 1.277 107 E HN 0.194 nan 8.360 nan 0.000 0.455 108 A N 1.356 123.855 122.820 -0.535 0.000 2.594 108 A HA 0.605 4.926 4.320 0.002 0.000 0.296 108 A C -2.143 175.335 177.584 -0.177 0.000 1.061 108 A CA -0.643 51.277 52.037 -0.195 0.000 0.689 108 A CB 0.845 19.773 19.000 -0.121 0.000 1.280 108 A HN 0.538 nan 8.150 nan 0.000 0.406 109 Y N 0.918 121.288 120.300 0.117 0.000 2.335 109 Y HA 0.635 5.186 4.550 0.002 0.000 0.338 109 Y C -0.090 175.878 175.900 0.114 0.000 0.977 109 Y CA -0.461 57.753 58.100 0.190 0.000 1.114 109 Y CB 1.926 40.517 38.460 0.218 0.000 1.182 109 Y HN 0.556 nan 8.280 nan 0.000 0.463 110 L N 3.583 124.957 121.223 0.252 0.000 2.341 110 L HA 0.368 4.709 4.340 0.002 0.000 0.278 110 L C -0.583 176.391 176.870 0.174 0.000 1.005 110 L CA -0.846 54.100 54.840 0.177 0.000 0.818 110 L CB 1.524 43.660 42.059 0.129 0.000 1.259 110 L HN 0.578 nan 8.230 nan 0.000 0.418 111 D N 4.472 124.956 120.400 0.140 0.000 2.365 111 D HA 0.205 4.846 4.640 0.002 0.000 0.237 111 D C 0.607 176.968 176.300 0.102 0.000 1.190 111 D CA -0.209 53.861 54.000 0.116 0.000 0.867 111 D CB 1.139 41.989 40.800 0.085 0.000 1.050 111 D HN 0.530 nan 8.370 nan 0.000 0.491 112 I N 0.623 121.255 120.570 0.103 0.000 3.914 112 I HA 0.117 4.289 4.170 0.002 0.000 0.333 112 I C 1.206 177.362 176.117 0.065 0.000 1.449 112 I CA -0.511 60.842 61.300 0.089 0.000 1.135 112 I CB 0.237 38.293 38.000 0.093 0.000 1.073 112 I HN -0.022 nan 8.210 nan 0.000 0.401 113 S N 1.672 117.407 115.700 0.059 0.000 2.420 113 S HA -0.152 4.319 4.470 0.002 0.000 0.237 113 S C 1.320 175.940 174.600 0.034 0.000 1.023 113 S CA 1.721 59.946 58.200 0.042 0.000 0.991 113 S CB -0.252 62.974 63.200 0.044 0.000 0.792 113 S HN 0.625 nan 8.310 nan 0.000 0.488 114 D N 1.155 121.579 120.400 0.040 0.000 2.297 114 D HA 0.016 4.658 4.640 0.002 0.000 0.233 114 D C 1.757 178.078 176.300 0.036 0.000 1.056 114 D CA 0.586 54.607 54.000 0.034 0.000 0.938 114 D CB -0.282 40.538 40.800 0.034 0.000 1.048 114 D HN 0.137 nan 8.370 nan 0.000 0.442 115 K N 1.016 121.445 120.400 0.048 0.000 2.318 115 K HA -0.089 4.233 4.320 0.002 0.000 0.204 115 K C 1.118 177.748 176.600 0.050 0.000 1.044 115 K CA 0.541 56.861 56.287 0.055 0.000 0.932 115 K CB -0.714 31.837 32.500 0.084 0.000 0.734 115 K HN 0.159 nan 8.250 nan 0.000 0.473 116 V N -0.339 119.599 119.914 0.040 0.000 3.229 116 V HA 0.409 4.530 4.120 0.002 0.000 0.310 116 V C 1.307 177.403 176.094 0.003 0.000 1.206 116 V CA -0.880 61.437 62.300 0.028 0.000 1.051 116 V CB 2.102 33.944 31.823 0.032 0.000 1.183 116 V HN 0.049 nan 8.190 nan 0.000 0.466 117 R N -0.777 119.714 120.500 -0.016 0.000 2.663 117 R HA 0.266 4.607 4.340 0.002 0.000 0.199 117 R C -0.525 175.723 176.300 -0.086 0.000 0.870 117 R CA 0.265 56.342 56.100 -0.039 0.000 1.040 117 R CB 0.747 31.035 30.300 -0.020 0.000 1.524 117 R HN 0.921 nan 8.270 nan 0.000 0.643 118 D N -2.264 118.088 120.400 -0.080 0.000 2.610 118 D HA 0.141 4.782 4.640 0.002 0.000 0.271 118 D C -0.375 175.876 176.300 -0.082 0.000 1.174 118 D CA -0.608 53.313 54.000 -0.132 0.000 0.949 118 D CB 0.777 41.547 40.800 -0.051 0.000 1.430 118 D HN -0.082 nan 8.370 nan 0.000 0.467 119 Y N 0.266 120.589 120.300 0.039 0.000 2.616 119 Y HA 0.124 4.675 4.550 0.001 0.000 0.296 119 Y C 2.308 178.259 175.900 0.084 0.000 1.154 119 Y CA 0.589 58.725 58.100 0.062 0.000 1.325 119 Y CB -0.147 38.337 38.460 0.040 0.000 1.007 119 Y HN 0.297 nan 8.280 nan 0.000 0.542 120 R N 0.639 121.246 120.500 0.179 0.000 2.062 120 R HA -0.133 4.209 4.340 0.002 0.000 0.229 120 R C 1.485 177.888 176.300 0.172 0.000 1.128 120 R CA 1.738 57.922 56.100 0.140 0.000 0.960 120 R CB 0.031 30.376 30.300 0.075 0.000 0.855 120 R HN 0.335 nan 8.270 nan 0.000 0.432 121 E N -0.112 120.161 120.200 0.121 0.000 2.230 121 E HA -0.011 4.340 4.350 0.002 0.000 0.192 121 E C 1.799 178.467 176.600 0.114 0.000 0.987 121 E CA 0.700 57.161 56.400 0.101 0.000 0.841 121 E CB 0.092 29.829 29.700 0.061 0.000 0.783 121 E HN 0.404 nan 8.360 nan 0.000 0.481 122 A N 1.057 123.965 122.820 0.147 0.000 1.835 122 A HA -0.244 4.077 4.320 0.002 0.000 0.215 122 A C 2.064 179.748 177.584 0.166 0.000 1.199 122 A CA 1.562 53.697 52.037 0.164 0.000 0.615 122 A CB -1.050 18.111 19.000 0.269 0.000 0.838 122 A HN 0.431 nan 8.150 nan 0.000 0.444 123 Y N 1.393 121.752 120.300 0.097 0.000 2.241 123 Y HA -0.275 4.276 4.550 0.002 0.000 0.286 123 Y C 2.054 177.971 175.900 0.028 0.000 1.166 123 Y CA 2.288 60.423 58.100 0.058 0.000 1.203 123 Y CB -0.492 38.004 38.460 0.059 0.000 0.977 123 Y HN 0.495 nan 8.280 nan 0.000 0.529 124 N N -0.542 118.219 118.700 0.101 0.000 2.300 124 N HA -0.110 4.631 4.740 0.002 0.000 0.179 124 N C 1.505 176.982 175.510 -0.056 0.000 1.016 124 N CA 0.756 53.812 53.050 0.010 0.000 0.876 124 N CB -0.155 38.384 38.487 0.087 0.000 0.979 124 N HN 0.279 nan 8.380 nan 0.000 0.432 125 L N 0.822 122.027 121.223 -0.031 0.000 2.395 125 L HA 0.165 4.506 4.340 0.002 0.000 0.218 125 L C 1.895 178.664 176.870 -0.168 0.000 1.130 125 L CA 1.039 55.839 54.840 -0.068 0.000 0.826 125 L CB -0.601 41.450 42.059 -0.014 0.000 0.941 125 L HN 0.030 nan 8.230 nan 0.000 0.451 126 G N -0.529 108.172 108.800 -0.166 0.000 2.395 126 G HA2 -0.150 3.812 3.960 0.002 0.000 0.214 126 G HA3 -0.150 3.812 3.960 0.002 0.000 0.214 126 G C 1.528 176.280 174.900 -0.246 0.000 1.177 126 G CA 0.670 45.645 45.100 -0.207 0.000 0.794 126 G HN 0.376 nan 8.290 nan 0.000 0.532 127 L N 0.256 121.306 121.223 -0.289 0.000 2.131 127 L HA -0.035 4.306 4.340 0.002 0.000 0.210 127 L C 2.737 179.514 176.870 -0.155 0.000 1.092 127 L CA 1.291 55.988 54.840 -0.239 0.000 0.759 127 L CB -0.238 41.667 42.059 -0.257 0.000 0.903 127 L HN 0.377 nan 8.230 nan 0.000 0.435 128 E N 0.691 120.805 120.200 -0.143 0.000 2.107 128 E HA -0.192 4.160 4.350 0.002 0.000 0.191 128 E C 2.285 178.798 176.600 -0.146 0.000 0.982 128 E CA 0.937 57.280 56.400 -0.095 0.000 0.809 128 E CB 0.117 29.791 29.700 -0.043 0.000 0.756 128 E HN 0.490 nan 8.360 nan 0.000 0.459 129 I N 0.472 120.866 120.570 -0.293 0.000 2.333 129 I HA -0.193 3.978 4.170 0.002 0.000 0.246 129 I C 2.451 178.454 176.117 -0.191 0.000 1.106 129 I CA 0.807 61.887 61.300 -0.367 0.000 1.411 129 I CB -0.147 37.528 38.000 -0.542 0.000 1.082 129 I HN 0.018 nan 8.210 nan 0.000 0.420 130 K N 0.619 120.919 120.400 -0.167 0.000 2.063 130 K HA -0.196 4.125 4.320 0.002 0.000 0.208 130 K C 2.037 178.583 176.600 -0.089 0.000 1.048 130 K CA 1.366 57.581 56.287 -0.119 0.000 0.928 130 K CB -0.165 32.266 32.500 -0.115 0.000 0.713 130 K HN 0.230 nan 8.250 nan 0.000 0.442 131 N N 1.033 119.684 118.700 -0.082 0.000 2.216 131 N HA -0.131 4.610 4.740 0.002 0.000 0.183 131 N C 1.533 177.023 175.510 -0.033 0.000 1.017 131 N CA 1.100 54.119 53.050 -0.051 0.000 0.861 131 N CB 0.180 38.641 38.487 -0.044 0.000 0.986 131 N HN 0.058 nan 8.380 nan 0.000 0.428 132 K N 0.361 120.746 120.400 -0.024 0.000 2.365 132 K HA 0.131 4.452 4.320 0.002 0.000 0.199 132 K C 1.942 178.541 176.600 -0.001 0.000 1.045 132 K CA 0.347 56.642 56.287 0.014 0.000 0.962 132 K CB 0.154 32.706 32.500 0.087 0.000 0.759 132 K HN 0.152 nan 8.250 nan 0.000 0.469 133 I N 0.065 120.613 120.570 -0.037 0.000 2.277 133 I HA -0.203 3.968 4.170 0.002 0.000 0.243 133 I C 1.939 178.014 176.117 -0.071 0.000 1.094 133 I CA 0.366 61.625 61.300 -0.070 0.000 1.393 133 I CB -0.111 37.816 38.000 -0.120 0.000 1.078 133 I HN 0.159 nan 8.210 nan 0.000 0.417 134 L N 1.142 122.328 121.223 -0.060 0.000 2.042 134 L HA -0.222 4.119 4.340 0.002 0.000 0.210 134 L C 2.331 179.183 176.870 -0.030 0.000 1.076 134 L CA 1.911 56.724 54.840 -0.045 0.000 0.749 134 L CB -0.612 41.427 42.059 -0.034 0.000 0.893 134 L HN 0.204 nan 8.230 nan 0.000 0.432 135 E N -0.438 119.749 120.200 -0.022 0.000 2.013 135 E HA -0.280 4.071 4.350 0.002 0.000 0.202 135 E C 2.141 178.733 176.600 -0.013 0.000 1.018 135 E CA 1.936 58.329 56.400 -0.012 0.000 0.834 135 E CB -0.225 29.472 29.700 -0.004 0.000 0.770 135 E HN 0.482 nan 8.360 nan 0.000 0.459 136 K N 0.332 120.724 120.400 -0.014 0.000 1.991 136 K HA -0.153 4.168 4.320 0.002 0.000 0.212 136 K C 2.058 178.645 176.600 -0.023 0.000 1.049 136 K CA 1.230 57.508 56.287 -0.015 0.000 0.932 136 K CB -0.028 32.465 32.500 -0.013 0.000 0.717 136 K HN 0.060 nan 8.250 nan 0.000 0.441 137 E N 0.081 120.257 120.200 -0.039 0.000 2.452 137 E HA 0.015 4.366 4.350 0.002 0.000 0.197 137 E C -0.250 176.328 176.600 -0.036 0.000 1.022 137 E CA 0.179 56.554 56.400 -0.043 0.000 0.890 137 E CB 0.653 30.309 29.700 -0.073 0.000 0.918 137 E HN 0.110 nan 8.360 nan 0.000 0.496 138 K N 0.384 120.761 120.400 -0.037 0.000 3.263 138 K HA -0.131 4.190 4.320 0.002 0.000 0.277 138 K C -0.415 176.164 176.600 -0.035 0.000 1.207 138 K CA 0.377 56.649 56.287 -0.025 0.000 0.818 138 K CB -1.882 30.614 32.500 -0.007 0.000 1.313 138 K HN 0.126 nan 8.250 nan 0.000 0.512 139 I N 1.429 121.956 120.570 -0.071 0.000 2.436 139 I HA 0.180 4.352 4.170 0.002 0.000 0.289 139 I C 1.012 177.070 176.117 -0.098 0.000 1.010 139 I CA -0.417 60.824 61.300 -0.098 0.000 1.098 139 I CB 1.947 39.837 38.000 -0.184 0.000 1.266 139 I HN 0.163 nan 8.210 nan 0.000 0.434 140 T N 4.186 118.702 114.554 -0.064 0.000 2.897 140 T HA 0.668 5.019 4.350 0.002 0.000 0.294 140 T C 0.014 174.698 174.700 -0.028 0.000 1.004 140 T CA -0.573 61.510 62.100 -0.029 0.000 1.106 140 T CB 1.551 70.440 68.868 0.034 0.000 0.949 140 T HN 0.496 nan 8.240 nan 0.000 0.520 141 V N -0.681 119.226 119.914 -0.013 0.000 3.130 141 V HA 0.876 4.997 4.120 0.002 0.000 0.310 141 V C -0.534 175.561 176.094 0.002 0.000 1.158 141 V CA -0.950 61.362 62.300 0.020 0.000 1.029 141 V CB 1.952 33.792 31.823 0.029 0.000 1.057 141 V HN 0.975 nan 8.190 nan 0.000 0.436 142 T N 1.792 116.343 114.554 -0.005 0.000 2.792 142 T HA 0.692 5.043 4.350 0.002 0.000 0.280 142 T C -0.480 174.192 174.700 -0.047 0.000 0.990 142 T CA -0.323 61.773 62.100 -0.006 0.000 0.960 142 T CB 1.457 70.346 68.868 0.035 0.000 0.939 142 T HN 0.752 nan 8.240 nan 0.000 0.439 143 V N 2.233 122.127 119.914 -0.034 0.000 2.612 143 V HA 0.854 4.975 4.120 0.002 0.000 0.301 143 V C 0.622 176.747 176.094 0.053 0.000 1.046 143 V CA -0.643 61.635 62.300 -0.036 0.000 0.946 143 V CB 1.893 33.677 31.823 -0.065 0.000 1.003 143 V HN 1.036 nan 8.190 nan 0.000 0.459 144 G N 3.731 112.606 108.800 0.125 0.000 2.683 144 G HA2 0.739 4.700 3.960 0.002 0.000 0.299 144 G HA3 0.739 4.700 3.960 0.002 0.000 0.299 144 G C -1.311 173.704 174.900 0.193 0.000 1.432 144 G CA -0.369 44.842 45.100 0.185 0.000 0.978 144 G HN 0.561 nan 8.290 nan 0.000 0.513 145 I N 1.755 122.418 120.570 0.155 0.000 2.436 145 I HA 0.641 4.812 4.170 0.002 0.000 0.289 145 I C 0.094 176.300 176.117 0.148 0.000 1.010 145 I CA -0.362 61.049 61.300 0.185 0.000 1.098 145 I CB 2.213 40.333 38.000 0.199 0.000 1.266 145 I HN 0.524 nan 8.210 nan 0.000 0.434 146 S N 3.479 119.321 115.700 0.237 0.000 2.757 146 S HA 0.316 4.788 4.470 0.002 0.000 0.285 146 S C 0.510 175.298 174.600 0.314 0.000 1.196 146 S CA -0.726 57.601 58.200 0.213 0.000 0.856 146 S CB 1.324 64.657 63.200 0.221 0.000 1.212 146 S HN 0.707 nan 8.310 nan 0.000 0.516 147 K N 0.417 120.970 120.400 0.255 0.000 2.211 147 K HA -0.012 4.309 4.320 0.002 0.000 0.203 147 K C 0.406 177.141 176.600 0.225 0.000 1.050 147 K CA 1.375 57.797 56.287 0.225 0.000 0.945 147 K CB -0.548 32.029 32.500 0.129 0.000 0.732 147 K HN 0.524 nan 8.250 nan 0.000 0.451 148 N N -0.665 118.220 118.700 0.309 0.000 3.229 148 N HA 0.169 4.910 4.740 0.002 0.000 0.315 148 N C -0.081 175.630 175.510 0.336 0.000 1.520 148 N CA -1.028 52.214 53.050 0.320 0.000 0.769 148 N CB 0.991 39.747 38.487 0.448 0.000 1.766 148 N HN -0.265 nan 8.380 nan 0.000 0.618 149 K N -0.507 120.070 120.400 0.295 0.000 2.001 149 K HA -0.021 4.301 4.320 0.002 0.000 0.208 149 K C 1.563 178.271 176.600 0.181 0.000 1.048 149 K CA 1.535 57.928 56.287 0.177 0.000 0.932 149 K CB -0.489 31.874 32.500 -0.228 0.000 0.715 149 K HN 0.312 nan 8.250 nan 0.000 0.437 150 V N 1.037 120.980 119.914 0.047 0.000 2.282 150 V HA -0.264 3.857 4.120 0.002 0.000 0.249 150 V C 2.042 177.984 176.094 -0.255 0.000 1.057 150 V CA 1.894 64.053 62.300 -0.234 0.000 1.032 150 V CB -0.588 30.867 31.823 -0.613 0.000 0.645 150 V HN 0.210 nan 8.190 nan 0.000 0.447 151 F N 0.358 120.311 119.950 0.006 0.000 2.365 151 F HA -0.021 4.507 4.527 0.001 0.000 0.300 151 F C 2.321 178.139 175.800 0.028 0.000 1.090 151 F CA 0.993 58.997 58.000 0.007 0.000 1.408 151 F CB -0.586 38.432 39.000 0.029 0.000 1.060 151 F HN 0.093 nan 8.300 nan 0.000 0.534 152 A N -0.006 122.948 122.820 0.224 0.000 1.929 152 A HA -0.181 4.140 4.320 0.002 0.000 0.216 152 A C 2.203 179.805 177.584 0.030 0.000 1.176 152 A CA 1.532 53.693 52.037 0.206 0.000 0.628 152 A CB -0.558 18.642 19.000 0.333 0.000 0.816 152 A HN 0.324 nan 8.150 nan 0.000 0.444 153 K N -0.239 120.017 120.400 -0.239 0.000 2.097 153 K HA -0.024 4.297 4.320 0.002 0.000 0.205 153 K C 1.721 178.189 176.600 -0.221 0.000 1.050 153 K CA 1.328 57.237 56.287 -0.630 0.000 0.938 153 K CB -0.280 31.789 32.500 -0.718 0.000 0.718 153 K HN 0.489 nan 8.250 nan 0.000 0.442 154 I N 0.902 121.398 120.570 -0.123 0.000 2.252 154 I HA -0.235 3.936 4.170 0.002 0.000 0.245 154 I C 2.425 178.555 176.117 0.021 0.000 1.102 154 I CA 1.059 62.327 61.300 -0.053 0.000 1.385 154 I CB -0.335 37.635 38.000 -0.050 0.000 1.064 154 I HN 0.246 nan 8.210 nan 0.000 0.414 155 A N 0.815 123.672 122.820 0.062 0.000 1.908 155 A HA -0.217 4.104 4.320 0.002 0.000 0.218 155 A C 2.531 180.168 177.584 0.088 0.000 1.181 155 A CA 2.041 54.125 52.037 0.079 0.000 0.627 155 A CB -0.821 18.236 19.000 0.096 0.000 0.818 155 A HN 0.444 nan 8.150 nan 0.000 0.445 156 A N -0.102 122.796 122.820 0.130 0.000 1.873 156 A HA -0.169 4.152 4.320 0.002 0.000 0.215 156 A C 1.819 179.470 177.584 0.111 0.000 1.186 156 A CA 1.781 53.916 52.037 0.163 0.000 0.616 156 A CB -0.653 18.561 19.000 0.356 0.000 0.823 156 A HN 0.453 nan 8.150 nan 0.000 0.442 157 D N -0.066 120.384 120.400 0.083 0.000 2.116 157 D HA -0.192 4.450 4.640 0.002 0.000 0.193 157 D C 1.953 178.282 176.300 0.048 0.000 0.998 157 D CA 1.732 55.765 54.000 0.056 0.000 0.836 157 D CB -0.374 40.435 40.800 0.016 0.000 0.951 157 D HN 0.520 nan 8.370 nan 0.000 0.449 158 M N -0.195 119.428 119.600 0.039 0.000 2.476 158 M HA -0.010 4.471 4.480 0.002 0.000 0.262 158 M C 1.607 177.925 176.300 0.030 0.000 1.079 158 M CA 0.784 56.102 55.300 0.030 0.000 1.104 158 M CB 0.217 32.833 32.600 0.026 0.000 1.409 158 M HN -0.080 nan 8.290 nan 0.000 0.467 159 A N 1.143 123.988 122.820 0.041 0.000 2.465 159 A HA 0.137 4.458 4.320 0.002 0.000 0.255 159 A C 0.480 178.081 177.584 0.029 0.000 1.274 159 A CA -0.473 51.584 52.037 0.034 0.000 0.920 159 A CB -0.237 18.790 19.000 0.044 0.000 1.033 159 A HN 0.439 nan 8.150 nan 0.000 0.516 160 K N 0.841 121.267 120.400 0.043 0.000 2.098 160 K HA 0.645 4.966 4.320 0.002 0.000 0.261 160 K C -2.779 173.805 176.600 -0.026 0.000 0.987 160 K CA -1.580 54.739 56.287 0.052 0.000 0.916 160 K CB 0.972 33.550 32.500 0.130 0.000 1.039 160 K HN 0.024 nan 8.250 nan 0.000 0.455 161 P HA 0.128 nan 4.420 nan 0.000 0.280 161 P C -0.761 176.536 177.300 -0.006 0.000 1.272 161 P CA -0.536 62.561 63.100 -0.004 0.000 0.819 161 P CB 0.436 32.111 31.700 -0.041 0.000 1.122 162 N N -1.534 117.195 118.700 0.049 0.000 2.701 162 N HA -0.153 4.588 4.740 0.002 0.000 0.250 162 N C 0.210 175.719 175.510 -0.001 0.000 1.046 162 N CA 1.204 54.267 53.050 0.023 0.000 0.733 162 N CB -1.240 37.262 38.487 0.025 0.000 0.973 162 N HN 0.749 nan 8.380 nan 0.000 0.541 163 G N -0.416 108.387 108.800 0.004 0.000 2.753 163 G HA2 0.745 4.706 3.960 0.002 0.000 0.285 163 G HA3 0.745 4.706 3.960 0.002 0.000 0.285 163 G C -0.721 174.180 174.900 0.001 0.000 1.344 163 G CA -0.401 44.702 45.100 0.005 0.000 1.050 163 G HN 0.518 nan 8.290 nan 0.000 0.532 164 I N -0.711 119.872 120.570 0.021 0.000 2.667 164 I HA 0.571 4.742 4.170 0.002 0.000 0.288 164 I C -1.340 174.838 176.117 0.101 0.000 1.267 164 I CA -0.739 60.573 61.300 0.020 0.000 1.055 164 I CB 1.851 39.801 38.000 -0.084 0.000 1.294 164 I HN 0.510 nan 8.210 nan 0.000 0.429 165 K N 5.857 126.317 120.400 0.099 0.000 2.435 165 K HA 0.793 5.114 4.320 0.002 0.000 0.251 165 K C -1.964 174.690 176.600 0.089 0.000 0.954 165 K CA -0.709 55.639 56.287 0.102 0.000 0.820 165 K CB 2.575 35.113 32.500 0.064 0.000 1.292 165 K HN 0.404 nan 8.250 nan 0.000 0.436 166 V N 4.750 124.683 119.914 0.031 0.000 2.419 166 V HA 0.359 4.480 4.120 0.002 0.000 0.287 166 V C -0.451 175.524 176.094 -0.199 0.000 1.017 166 V CA -0.662 61.585 62.300 -0.089 0.000 0.844 166 V CB 1.302 33.059 31.823 -0.110 0.000 1.011 166 V HN 0.678 nan 8.190 nan 0.000 0.429 167 I N 5.143 125.601 120.570 -0.187 0.000 2.276 167 I HA 0.222 4.393 4.170 0.002 0.000 0.290 167 I C 0.526 176.444 176.117 -0.331 0.000 1.109 167 I CA -0.401 60.795 61.300 -0.173 0.000 1.229 167 I CB 0.541 38.521 38.000 -0.033 0.000 1.452 167 I HN 0.738 nan 8.210 nan 0.000 0.497 168 D N 2.789 122.938 120.400 -0.418 0.000 2.393 168 D HA 0.006 4.647 4.640 0.002 0.000 0.246 168 D C 0.529 176.744 176.300 -0.142 0.000 1.275 168 D CA -0.362 53.389 54.000 -0.414 0.000 0.979 168 D CB 0.726 41.375 40.800 -0.251 0.000 1.101 168 D HN 0.314 nan 8.370 nan 0.000 0.505 169 D N -1.337 119.069 120.400 0.011 0.000 2.263 169 D HA -0.152 4.489 4.640 0.002 0.000 0.208 169 D C 1.545 177.806 176.300 -0.064 0.000 0.971 169 D CA 0.934 54.916 54.000 -0.029 0.000 0.867 169 D CB -0.098 40.719 40.800 0.029 0.000 0.929 169 D HN 0.624 nan 8.370 nan 0.000 0.492 170 E N 1.107 121.278 120.200 -0.049 0.000 2.015 170 E HA -0.250 4.101 4.350 0.002 0.000 0.191 170 E C 1.866 178.424 176.600 -0.070 0.000 0.991 170 E CA 0.949 57.319 56.400 -0.050 0.000 0.802 170 E CB -0.034 29.643 29.700 -0.039 0.000 0.759 170 E HN 0.261 nan 8.360 nan 0.000 0.447 171 E N -0.032 120.118 120.200 -0.084 0.000 2.118 171 E HA -0.166 4.185 4.350 0.002 0.000 0.195 171 E C 2.229 178.768 176.600 -0.101 0.000 0.992 171 E CA 1.293 57.645 56.400 -0.080 0.000 0.804 171 E CB 0.128 29.779 29.700 -0.082 0.000 0.741 171 E HN 0.187 nan 8.360 nan 0.000 0.458 172 V N 1.778 121.579 119.914 -0.188 0.000 2.282 172 V HA -0.303 3.819 4.120 0.002 0.000 0.249 172 V C 2.219 178.196 176.094 -0.195 0.000 1.057 172 V CA 1.837 63.931 62.300 -0.343 0.000 1.032 172 V CB -0.503 30.962 31.823 -0.597 0.000 0.645 172 V HN 0.200 nan 8.190 nan 0.000 0.447 173 K N 0.092 120.413 120.400 -0.131 0.000 2.209 173 K HA -0.138 4.183 4.320 0.002 0.000 0.204 173 K C 2.156 178.736 176.600 -0.033 0.000 1.048 173 K CA 1.149 57.395 56.287 -0.069 0.000 0.940 173 K CB -0.378 32.090 32.500 -0.054 0.000 0.729 173 K HN 0.450 nan 8.250 nan 0.000 0.451 174 R N 0.691 121.172 120.500 -0.032 0.000 2.210 174 R HA 0.120 4.461 4.340 0.002 0.000 0.203 174 R C 2.107 178.412 176.300 0.009 0.000 1.010 174 R CA 0.215 56.307 56.100 -0.012 0.000 1.008 174 R CB 0.113 30.403 30.300 -0.017 0.000 0.923 174 R HN 0.066 nan 8.270 nan 0.000 0.469 175 L N 0.245 121.484 121.223 0.027 0.000 2.131 175 L HA -0.009 4.332 4.340 0.002 0.000 0.206 175 L C 2.035 178.961 176.870 0.093 0.000 1.087 175 L CA 0.786 55.673 54.840 0.078 0.000 0.767 175 L CB -0.096 42.061 42.059 0.163 0.000 0.917 175 L HN 0.185 nan 8.230 nan 0.000 0.441 176 I N -0.261 120.368 120.570 0.099 0.000 3.083 176 I HA -0.233 3.939 4.170 0.002 0.000 0.273 176 I C 2.487 178.628 176.117 0.041 0.000 1.297 176 I CA 0.753 62.107 61.300 0.090 0.000 1.452 176 I CB -0.125 37.924 38.000 0.081 0.000 1.078 176 I HN 0.227 nan 8.210 nan 0.000 0.484 177 R N 1.030 121.547 120.500 0.028 0.000 2.194 177 R HA -0.044 4.297 4.340 0.002 0.000 0.194 177 R C 2.018 178.325 176.300 0.012 0.000 0.985 177 R CA 1.031 57.140 56.100 0.015 0.000 1.104 177 R CB 0.122 30.427 30.300 0.007 0.000 1.092 177 R HN 0.317 nan 8.270 nan 0.000 0.555 178 E N -0.230 119.979 120.200 0.014 0.000 2.290 178 E HA 0.038 4.389 4.350 0.002 0.000 0.197 178 E C -0.052 176.555 176.600 0.011 0.000 0.948 178 E CA -0.063 56.343 56.400 0.010 0.000 0.895 178 E CB -0.261 29.444 29.700 0.007 0.000 0.865 178 E HN 0.119 nan 8.360 nan 0.000 0.486 179 L N 3.046 124.280 121.223 0.020 0.000 2.559 179 L HA 0.082 4.423 4.340 0.002 0.000 0.274 179 L C -0.271 176.598 176.870 -0.001 0.000 1.205 179 L CA 0.447 55.294 54.840 0.013 0.000 0.907 179 L CB 0.388 42.462 42.059 0.025 0.000 1.153 179 L HN 0.166 nan 8.230 nan 0.000 0.490 180 D N 4.225 124.621 120.400 -0.006 0.000 2.412 180 D HA -0.116 4.525 4.640 0.002 0.000 0.257 180 D C 1.419 177.707 176.300 -0.021 0.000 1.217 180 D CA 0.004 53.997 54.000 -0.011 0.000 0.897 180 D CB 0.634 41.428 40.800 -0.010 0.000 1.132 180 D HN 0.693 nan 8.370 nan 0.000 0.493 181 I N 5.475 126.032 120.570 -0.021 0.000 2.143 181 I HA -0.369 3.803 4.170 0.002 0.000 0.245 181 I C 2.147 178.246 176.117 -0.030 0.000 1.068 181 I CA 2.261 63.544 61.300 -0.029 0.000 1.326 181 I CB -0.292 37.696 38.000 -0.021 0.000 1.028 181 I HN 0.560 nan 8.210 nan 0.000 0.412 182 A N -0.687 122.120 122.820 -0.021 0.000 2.084 182 A HA -0.229 4.092 4.320 0.002 0.000 0.221 182 A C 1.759 179.328 177.584 -0.026 0.000 1.161 182 A CA 2.040 54.065 52.037 -0.020 0.000 0.653 182 A CB -0.821 18.170 19.000 -0.015 0.000 0.802 182 A HN 0.584 nan 8.150 nan 0.000 0.457 183 D N -0.521 119.860 120.400 -0.032 0.000 2.328 183 D HA 0.152 4.794 4.640 0.002 0.000 0.226 183 D C -0.077 176.185 176.300 -0.063 0.000 1.066 183 D CA 0.213 54.191 54.000 -0.038 0.000 0.861 183 D CB 0.202 40.984 40.800 -0.029 0.000 0.912 183 D HN 0.177 nan 8.370 nan 0.000 0.521 184 V N 2.368 122.241 119.914 -0.069 0.000 2.432 184 V HA 0.177 4.299 4.120 0.002 0.000 0.275 184 V C -2.078 173.981 176.094 -0.059 0.000 1.043 184 V CA -1.776 60.464 62.300 -0.100 0.000 0.925 184 V CB 1.297 33.053 31.823 -0.111 0.000 0.985 184 V HN -0.135 nan 8.190 nan 0.000 0.466 185 P HA 0.178 nan 4.420 nan 0.000 0.258 185 P C 0.937 178.219 177.300 -0.030 0.000 1.172 185 P CA 1.504 64.566 63.100 -0.062 0.000 0.762 185 P CB 0.367 32.011 31.700 -0.094 0.000 0.764 186 G N 3.151 111.915 108.800 -0.060 0.000 2.218 186 G HA2 -0.167 3.795 3.960 0.002 0.000 0.216 186 G HA3 -0.167 3.795 3.960 0.002 0.000 0.216 186 G C -0.014 174.861 174.900 -0.042 0.000 0.994 186 G CA -0.526 44.519 45.100 -0.092 0.000 0.637 186 G HN 0.469 nan 8.290 nan 0.000 0.505 187 I N 2.966 123.527 120.570 -0.014 0.000 2.377 187 I HA 0.523 4.694 4.170 0.002 0.000 0.282 187 I C 1.303 177.408 176.117 -0.020 0.000 1.091 187 I CA -0.623 60.672 61.300 -0.009 0.000 1.207 187 I CB -0.218 37.782 38.000 0.001 0.000 1.429 187 I HN 0.153 nan 8.210 nan 0.000 0.491 188 G N 4.222 113.008 108.800 -0.024 0.000 2.494 188 G HA2 0.112 4.073 3.960 0.002 0.000 0.270 188 G HA3 0.112 4.073 3.960 0.002 0.000 0.270 188 G C 0.903 175.792 174.900 -0.018 0.000 1.423 188 G CA -0.359 44.727 45.100 -0.023 0.000 1.055 188 G HN 0.509 nan 8.290 nan 0.000 0.536 189 N N -0.603 118.087 118.700 -0.017 0.000 2.149 189 N HA -0.107 4.634 4.740 0.002 0.000 0.188 189 N C 2.222 177.723 175.510 -0.013 0.000 1.019 189 N CA 1.022 54.063 53.050 -0.014 0.000 0.857 189 N CB -0.028 38.452 38.487 -0.012 0.000 0.997 189 N HN 0.430 nan 8.380 nan 0.000 0.426 190 I N 0.519 121.080 120.570 -0.015 0.000 2.500 190 I HA -0.112 4.059 4.170 0.002 0.000 0.252 190 I C 1.757 177.865 176.117 -0.015 0.000 1.142 190 I CA 0.869 62.160 61.300 -0.015 0.000 1.451 190 I CB -0.238 37.752 38.000 -0.017 0.000 1.093 190 I HN 0.016 nan 8.210 nan 0.000 0.430 191 T N 0.658 115.203 114.554 -0.016 0.000 3.014 191 T HA 0.070 4.421 4.350 0.002 0.000 0.263 191 T C 2.051 176.744 174.700 -0.010 0.000 1.078 191 T CA 1.019 63.111 62.100 -0.013 0.000 1.135 191 T CB -0.018 68.844 68.868 -0.011 0.000 0.895 191 T HN 0.396 nan 8.240 nan 0.000 0.480 192 A N 1.644 124.458 122.820 -0.011 0.000 1.898 192 A HA -0.091 4.230 4.320 0.002 0.000 0.216 192 A C 2.223 179.801 177.584 -0.010 0.000 1.181 192 A CA 1.597 53.628 52.037 -0.010 0.000 0.620 192 A CB -0.475 18.518 19.000 -0.011 0.000 0.819 192 A HN 0.559 nan 8.150 nan 0.000 0.442 193 E N 0.098 120.291 120.200 -0.011 0.000 2.047 193 E HA -0.207 4.144 4.350 0.002 0.000 0.191 193 E C 1.923 178.516 176.600 -0.011 0.000 0.987 193 E CA 1.343 57.737 56.400 -0.010 0.000 0.799 193 E CB -0.130 29.564 29.700 -0.010 0.000 0.752 193 E HN 0.601 nan 8.360 nan 0.000 0.449 194 K N 0.199 120.591 120.400 -0.013 0.000 2.103 194 K HA -0.129 4.192 4.320 0.002 0.000 0.207 194 K C 2.269 178.861 176.600 -0.014 0.000 1.048 194 K CA 1.234 57.512 56.287 -0.015 0.000 0.930 194 K CB -0.099 32.390 32.500 -0.017 0.000 0.716 194 K HN 0.211 nan 8.250 nan 0.000 0.444 195 L N 0.827 122.043 121.223 -0.012 0.000 2.156 195 L HA -0.143 4.198 4.340 0.002 0.000 0.208 195 L C 2.223 179.087 176.870 -0.009 0.000 1.095 195 L CA 1.113 55.947 54.840 -0.010 0.000 0.770 195 L CB -0.261 41.794 42.059 -0.007 0.000 0.914 195 L HN 0.086 nan 8.230 nan 0.000 0.439 196 K N 0.553 120.948 120.400 -0.009 0.000 2.063 196 K HA -0.189 4.133 4.320 0.002 0.000 0.208 196 K C 2.029 178.624 176.600 -0.008 0.000 1.048 196 K CA 1.435 57.718 56.287 -0.008 0.000 0.928 196 K CB -0.074 32.421 32.500 -0.008 0.000 0.713 196 K HN 0.242 nan 8.250 nan 0.000 0.442 197 K N 0.574 120.968 120.400 -0.010 0.000 2.360 197 K HA -0.091 4.230 4.320 0.002 0.000 0.201 197 K C 1.544 178.137 176.600 -0.011 0.000 1.046 197 K CA 0.812 57.093 56.287 -0.010 0.000 0.945 197 K CB 0.018 32.511 32.500 -0.012 0.000 0.750 197 K HN 0.154 nan 8.250 nan 0.000 0.464 198 L N -0.347 120.869 121.223 -0.011 0.000 2.607 198 L HA 0.156 4.498 4.340 0.002 0.000 0.228 198 L C 0.869 177.735 176.870 -0.007 0.000 1.123 198 L CA 0.017 54.850 54.840 -0.011 0.000 0.890 198 L CB 0.224 42.274 42.059 -0.014 0.000 1.103 198 L HN 0.345 nan 8.230 nan 0.000 0.468 199 G N 1.384 110.180 108.800 -0.006 0.000 2.176 199 G HA2 -0.285 3.676 3.960 0.002 0.000 0.252 199 G HA3 -0.285 3.676 3.960 0.002 0.000 0.252 199 G C 0.141 175.039 174.900 -0.003 0.000 1.024 199 G CA -0.112 44.986 45.100 -0.004 0.000 0.755 199 G HN 0.346 nan 8.290 nan 0.000 0.507 200 I N 0.773 121.340 120.570 -0.004 0.000 2.377 200 I HA 0.213 4.384 4.170 0.002 0.000 0.282 200 I C 1.037 177.150 176.117 -0.006 0.000 1.091 200 I CA -0.426 60.872 61.300 -0.004 0.000 1.207 200 I CB 0.180 38.178 38.000 -0.004 0.000 1.429 200 I HN 0.212 nan 8.210 nan 0.000 0.491 201 N N 3.949 122.646 118.700 -0.005 0.000 2.325 201 N HA 0.098 4.840 4.740 0.002 0.000 0.182 201 N C 0.050 175.556 175.510 -0.007 0.000 1.088 201 N CA 0.069 53.116 53.050 -0.006 0.000 0.879 201 N CB 0.547 39.032 38.487 -0.005 0.000 0.983 201 N HN 0.364 nan 8.380 nan 0.000 0.471 202 K N 0.443 120.839 120.400 -0.006 0.000 2.444 202 K HA 0.269 4.591 4.320 0.002 0.000 0.252 202 K C 0.403 176.997 176.600 -0.010 0.000 0.993 202 K CA -0.641 55.642 56.287 -0.006 0.000 0.847 202 K CB 1.671 34.171 32.500 -0.000 0.000 1.340 202 K HN -0.189 nan 8.250 nan 0.000 0.446 203 L N 0.608 121.823 121.223 -0.013 0.000 2.141 203 L HA -0.066 4.275 4.340 0.002 0.000 0.209 203 L C 2.228 179.095 176.870 -0.006 0.000 1.094 203 L CA 1.054 55.880 54.840 -0.023 0.000 0.763 203 L CB -0.886 41.156 42.059 -0.029 0.000 0.908 203 L HN 0.513 nan 8.230 nan 0.000 0.437 204 V N 0.006 119.922 119.914 0.005 0.000 2.626 204 V HA -0.249 3.872 4.120 0.002 0.000 0.252 204 V C 1.696 177.794 176.094 0.008 0.000 1.067 204 V CA 1.796 64.101 62.300 0.009 0.000 1.081 204 V CB -0.346 31.483 31.823 0.010 0.000 0.686 204 V HN 0.440 nan 8.190 nan 0.000 0.468 205 D N -0.131 120.272 120.400 0.005 0.000 2.310 205 D HA -0.115 4.526 4.640 0.002 0.000 0.212 205 D C 2.263 178.569 176.300 0.010 0.000 0.965 205 D CA 1.485 55.489 54.000 0.006 0.000 0.879 205 D CB -0.237 40.564 40.800 0.002 0.000 0.921 205 D HN 0.687 nan 8.370 nan 0.000 0.510 206 T N -1.557 113.003 114.554 0.011 0.000 2.915 206 T HA -0.067 4.284 4.350 0.002 0.000 0.269 206 T C 1.994 176.715 174.700 0.036 0.000 1.071 206 T CA 0.538 62.651 62.100 0.022 0.000 1.132 206 T CB -0.396 68.482 68.868 0.018 0.000 0.878 206 T HN 0.148 nan 8.240 nan 0.000 0.479 207 L N 2.019 123.259 121.223 0.028 0.000 2.156 207 L HA 0.071 4.412 4.340 0.002 0.000 0.208 207 L C 2.390 179.280 176.870 0.032 0.000 1.095 207 L CA 1.114 55.973 54.840 0.032 0.000 0.770 207 L CB -0.488 41.584 42.059 0.022 0.000 0.914 207 L HN 0.394 nan 8.230 nan 0.000 0.439 208 S N -0.289 115.426 115.700 0.025 0.000 2.815 208 S HA 0.401 4.872 4.470 0.002 0.000 0.254 208 S C 0.113 174.727 174.600 0.023 0.000 1.197 208 S CA -0.335 57.878 58.200 0.021 0.000 1.216 208 S CB -0.720 62.488 63.200 0.014 0.000 0.871 208 S HN 0.214 nan 8.310 nan 0.000 0.473 209 I N 1.026 121.616 120.570 0.034 0.000 2.649 209 I HA 0.204 4.375 4.170 0.002 0.000 0.289 209 I C -0.813 175.335 176.117 0.052 0.000 1.222 209 I CA -0.653 60.666 61.300 0.031 0.000 1.046 209 I CB 2.015 40.027 38.000 0.019 0.000 1.272 209 I HN 0.095 nan 8.210 nan 0.000 0.425 210 E N 4.952 125.179 120.200 0.045 0.000 2.694 210 E HA -0.136 4.215 4.350 0.002 0.000 0.250 210 E C 0.701 177.351 176.600 0.084 0.000 0.963 210 E CA 0.433 56.875 56.400 0.069 0.000 0.949 210 E CB 0.324 30.049 29.700 0.042 0.000 0.911 210 E HN 0.499 nan 8.360 nan 0.000 0.500 211 F N 4.284 124.237 119.950 0.005 0.000 2.147 211 F HA -0.293 4.234 4.527 -0.001 0.000 0.301 211 F C 1.489 177.293 175.800 0.007 0.000 1.084 211 F CA 1.904 59.908 58.000 0.007 0.000 1.268 211 F CB 0.254 39.259 39.000 0.009 0.000 1.009 211 F HN 0.417 nan 8.300 nan 0.000 0.486 212 D N 0.105 120.445 120.400 -0.100 0.000 2.144 212 D HA -0.174 4.468 4.640 0.002 0.000 0.200 212 D C 2.084 178.263 176.300 -0.201 0.000 0.978 212 D CA 1.139 55.027 54.000 -0.187 0.000 0.833 212 D CB -0.146 40.639 40.800 -0.025 0.000 0.961 212 D HN 0.198 nan 8.370 nan 0.000 0.470 213 K N 0.488 120.813 120.400 -0.126 0.000 2.366 213 K HA -0.035 4.286 4.320 0.002 0.000 0.198 213 K C 1.757 178.281 176.600 -0.128 0.000 1.044 213 K CA 0.188 56.415 56.287 -0.099 0.000 0.973 213 K CB -0.176 32.294 32.500 -0.051 0.000 0.767 213 K HN 0.041 nan 8.250 nan 0.000 0.475 214 L N 0.527 121.639 121.223 -0.186 0.000 2.127 214 L HA 0.075 4.416 4.340 0.002 0.000 0.203 214 L C 2.016 178.741 176.870 -0.241 0.000 1.080 214 L CA 1.633 56.369 54.840 -0.174 0.000 0.768 214 L CB -0.492 41.486 42.059 -0.134 0.000 0.924 214 L HN 0.053 nan 8.230 nan 0.000 0.444 215 K N -0.284 119.851 120.400 -0.441 0.000 2.026 215 K HA -0.132 4.189 4.320 0.002 0.000 0.208 215 K C 1.898 178.376 176.600 -0.203 0.000 1.048 215 K CA 1.470 57.520 56.287 -0.394 0.000 0.929 215 K CB -0.697 31.455 32.500 -0.580 0.000 0.713 215 K HN 0.492 nan 8.250 nan 0.000 0.439 216 G N 0.967 109.661 108.800 -0.178 0.000 2.501 216 G HA2 -0.247 3.714 3.960 0.002 0.000 0.220 216 G HA3 -0.247 3.714 3.960 0.002 0.000 0.220 216 G C 1.282 176.134 174.900 -0.080 0.000 1.114 216 G CA 0.889 45.925 45.100 -0.106 0.000 0.757 216 G HN 0.315 nan 8.290 nan 0.000 0.559 217 M N 0.305 119.853 119.600 -0.086 0.000 2.556 217 M HA 0.324 4.805 4.480 0.002 0.000 0.259 217 M C 2.020 178.290 176.300 -0.051 0.000 1.175 217 M CA 0.942 56.206 55.300 -0.060 0.000 1.202 217 M CB 0.095 32.663 32.600 -0.054 0.000 1.298 217 M HN 0.251 nan 8.290 nan 0.000 0.492 218 I N -2.190 118.346 120.570 -0.055 0.000 3.976 218 I HA 0.561 4.732 4.170 0.002 0.000 0.337 218 I C 0.508 176.604 176.117 -0.034 0.000 1.359 218 I CA -0.013 61.265 61.300 -0.036 0.000 1.098 218 I CB -0.601 37.388 38.000 -0.018 0.000 1.027 218 I HN 0.370 nan 8.210 nan 0.000 0.394 219 G N 2.131 110.899 108.800 -0.054 0.000 2.705 219 G HA2 -0.232 3.729 3.960 0.002 0.000 0.686 219 G HA3 -0.232 3.729 3.960 0.002 0.000 0.686 219 G C 0.083 174.963 174.900 -0.033 0.000 1.285 219 G CA 0.159 45.234 45.100 -0.041 0.000 0.800 219 G HN 0.490 nan 8.290 nan 0.000 0.611 220 E N 0.567 120.762 120.200 -0.008 0.000 2.031 220 E HA -0.068 4.284 4.350 0.002 0.000 0.193 220 E C 2.920 179.607 176.600 0.146 0.000 0.994 220 E CA 2.075 58.519 56.400 0.074 0.000 0.800 220 E CB -0.244 29.530 29.700 0.124 0.000 0.752 220 E HN 1.173 nan 8.360 nan 0.000 0.447 221 A N 1.442 124.318 122.820 0.094 0.000 1.892 221 A HA -0.241 4.080 4.320 0.002 0.000 0.218 221 A C 2.120 179.778 177.584 0.123 0.000 1.188 221 A CA 1.744 53.837 52.037 0.093 0.000 0.631 221 A CB -0.476 18.543 19.000 0.033 0.000 0.822 221 A HN 0.095 nan 8.150 nan 0.000 0.447 222 K N -0.507 119.947 120.400 0.090 0.000 2.097 222 K HA -0.018 4.303 4.320 0.002 0.000 0.205 222 K C 2.337 179.056 176.600 0.198 0.000 1.050 222 K CA 1.165 57.530 56.287 0.130 0.000 0.938 222 K CB -0.588 31.949 32.500 0.061 0.000 0.718 222 K HN 0.468 nan 8.250 nan 0.000 0.442 223 A N 2.068 124.987 122.820 0.164 0.000 1.835 223 A HA -0.188 4.133 4.320 0.002 0.000 0.215 223 A C 2.029 179.796 177.584 0.305 0.000 1.199 223 A CA 1.675 53.838 52.037 0.211 0.000 0.615 223 A CB -0.425 18.669 19.000 0.158 0.000 0.838 223 A HN 0.242 nan 8.150 nan 0.000 0.444 224 K N -1.669 118.948 120.400 0.361 0.000 2.211 224 K HA -0.202 4.119 4.320 0.002 0.000 0.204 224 K C 1.913 178.634 176.600 0.203 0.000 1.047 224 K CA 1.729 58.154 56.287 0.229 0.000 0.935 224 K CB -0.391 32.211 32.500 0.170 0.000 0.728 224 K HN 0.664 nan 8.250 nan 0.000 0.452 225 Y N 1.771 122.128 120.300 0.095 0.000 2.092 225 Y HA -0.154 4.398 4.550 0.003 0.000 0.282 225 Y C 1.894 177.806 175.900 0.021 0.000 1.126 225 Y CA 1.291 59.428 58.100 0.061 0.000 1.111 225 Y CB -0.477 37.991 38.460 0.013 0.000 0.987 225 Y HN -0.127 nan 8.280 nan 0.000 0.489 226 L N -0.173 121.000 121.223 -0.084 0.000 2.131 226 L HA -0.233 4.109 4.340 0.002 0.000 0.210 226 L C 2.498 179.308 176.870 -0.101 0.000 1.092 226 L CA 1.344 56.067 54.840 -0.195 0.000 0.759 226 L CB -0.565 41.476 42.059 -0.029 0.000 0.903 226 L HN 0.338 nan 8.230 nan 0.000 0.435 227 I N -0.944 119.633 120.570 0.011 0.000 2.179 227 I HA -0.312 3.859 4.170 0.002 0.000 0.242 227 I C 2.859 178.979 176.117 0.005 0.000 1.088 227 I CA 1.386 62.706 61.300 0.034 0.000 1.357 227 I CB -0.271 37.778 38.000 0.082 0.000 1.051 227 I HN 0.236 nan 8.210 nan 0.000 0.409 228 S N 1.138 116.844 115.700 0.011 0.000 2.365 228 S HA -0.191 4.280 4.470 0.002 0.000 0.225 228 S C 2.057 176.687 174.600 0.050 0.000 1.039 228 S CA 1.532 59.763 58.200 0.051 0.000 1.033 228 S CB -0.345 62.936 63.200 0.136 0.000 0.887 228 S HN 0.339 nan 8.310 nan 0.000 0.447 229 L N 0.834 122.011 121.223 -0.077 0.000 2.141 229 L HA 0.007 4.348 4.340 0.002 0.000 0.209 229 L C 2.899 179.795 176.870 0.043 0.000 1.094 229 L CA 0.996 55.803 54.840 -0.054 0.000 0.763 229 L CB -0.601 41.243 42.059 -0.359 0.000 0.908 229 L HN 0.424 nan 8.230 nan 0.000 0.437 230 A N -0.228 122.589 122.820 -0.005 0.000 1.930 230 A HA -0.194 4.127 4.320 0.002 0.000 0.217 230 A C 2.359 179.964 177.584 0.034 0.000 1.175 230 A CA 1.266 53.315 52.037 0.019 0.000 0.627 230 A CB -0.418 18.585 19.000 0.005 0.000 0.815 230 A HN 0.289 nan 8.150 nan 0.000 0.443 231 R N -0.810 119.711 120.500 0.034 0.000 2.320 231 R HA -0.016 4.325 4.340 0.002 0.000 0.211 231 R C -0.105 176.220 176.300 0.041 0.000 0.931 231 R CA 0.711 56.830 56.100 0.030 0.000 1.071 231 R CB -0.085 30.228 30.300 0.021 0.000 1.025 231 R HN 0.433 nan 8.270 nan 0.000 0.495 232 D N 1.489 121.931 120.400 0.070 0.000 2.772 232 D HA -0.201 4.440 4.640 0.002 0.000 0.233 232 D C -0.012 176.334 176.300 0.077 0.000 1.143 232 D CA 1.569 55.611 54.000 0.071 0.000 0.700 232 D CB -0.868 39.934 40.800 0.002 0.000 1.076 232 D HN 0.786 nan 8.370 nan 0.000 0.430 233 E N -0.857 119.402 120.200 0.098 0.000 2.758 233 E HA 0.025 4.376 4.350 0.002 0.000 0.215 233 E C 0.011 176.664 176.600 0.088 0.000 0.985 233 E CA -0.817 55.624 56.400 0.068 0.000 1.102 233 E CB -0.061 29.658 29.700 0.032 0.000 1.042 233 E HN 0.376 nan 8.360 nan 0.000 0.480 234 Y N 1.880 122.207 120.300 0.045 0.000 2.402 234 Y HA 0.294 4.845 4.550 0.001 0.000 0.333 234 Y C -0.402 175.534 175.900 0.060 0.000 1.076 234 Y CA 0.003 58.129 58.100 0.044 0.000 1.299 234 Y CB 0.833 39.316 38.460 0.039 0.000 1.197 234 Y HN 0.084 nan 8.280 nan 0.000 0.517 235 N N 3.616 121.982 118.700 -0.555 0.000 2.604 235 N HA 0.073 4.814 4.740 0.002 0.000 0.284 235 N C -1.623 173.640 175.510 -0.411 0.000 1.716 235 N CA -0.204 52.627 53.050 -0.365 0.000 0.859 235 N CB 0.167 38.563 38.487 -0.151 0.000 1.403 235 N HN 0.545 nan 8.380 nan 0.000 0.501 236 E N 1.314 121.098 120.200 -0.694 0.000 2.392 236 E HA 0.182 4.534 4.350 0.002 0.000 0.264 236 E C -1.948 174.530 176.600 -0.204 0.000 1.024 236 E CA -1.178 54.991 56.400 -0.385 0.000 0.903 236 E CB 0.345 29.835 29.700 -0.350 0.000 0.963 236 E HN 0.395 nan 8.360 nan 0.000 0.432 237 P HA 0.224 nan 4.420 nan 0.000 0.274 237 P C -0.136 177.126 177.300 -0.062 0.000 1.256 237 P CA -0.230 62.825 63.100 -0.075 0.000 0.795 237 P CB 0.836 32.502 31.700 -0.056 0.000 1.038 238 I N 1.026 121.579 120.570 -0.028 0.000 2.339 238 I HA 0.363 4.534 4.170 0.002 0.000 0.290 238 I C 0.952 177.073 176.117 0.007 0.000 0.994 238 I CA -0.756 60.538 61.300 -0.010 0.000 1.191 238 I CB 1.049 39.071 38.000 0.037 0.000 1.343 238 I HN 0.361 nan 8.210 nan 0.000 0.458 239 R N 2.715 123.220 120.500 0.009 0.000 2.750 239 R HA 0.560 4.901 4.340 0.002 0.000 0.281 239 R C -0.972 175.349 176.300 0.036 0.000 0.972 239 R CA -0.731 55.380 56.100 0.018 0.000 0.912 239 R CB 1.319 31.622 30.300 0.007 0.000 1.187 239 R HN 0.344 nan 8.270 nan 0.000 0.464 240 T N 2.971 117.548 114.554 0.038 0.000 3.945 240 T HA 0.169 4.520 4.350 0.002 0.000 0.306 240 T C 0.174 174.900 174.700 0.043 0.000 1.475 240 T CA -0.378 61.750 62.100 0.046 0.000 1.177 240 T CB -0.477 68.416 68.868 0.042 0.000 1.272 240 T HN 0.310 nan 8.240 nan 0.000 0.930 241 R N 1.198 121.725 120.500 0.044 0.000 2.619 241 R HA 0.207 4.548 4.340 0.002 0.000 0.268 241 R C 0.005 176.334 176.300 0.049 0.000 0.990 241 R CA 0.050 56.175 56.100 0.042 0.000 1.092 241 R CB 0.263 30.588 30.300 0.041 0.000 0.935 241 R HN 0.264 nan 8.270 nan 0.000 0.415 242 V N 3.152 123.097 119.914 0.052 0.000 2.881 242 V HA 0.328 4.449 4.120 0.002 0.000 0.316 242 V C 0.597 176.744 176.094 0.088 0.000 1.070 242 V CA -1.117 61.222 62.300 0.066 0.000 0.976 242 V CB 1.708 33.573 31.823 0.068 0.000 1.038 242 V HN 0.644 nan 8.190 nan 0.000 0.446 243 R N 1.743 122.310 120.500 0.111 0.000 2.538 243 R HA 0.133 4.474 4.340 0.002 0.000 0.282 243 R C 0.331 176.784 176.300 0.255 0.000 1.009 243 R CA 0.413 56.613 56.100 0.167 0.000 1.063 243 R CB 0.215 30.617 30.300 0.170 0.000 0.945 243 R HN 0.671 nan 8.270 nan 0.000 0.414 244 K N -0.023 120.482 120.400 0.174 0.000 2.438 244 K HA 0.081 4.402 4.320 0.002 0.000 0.206 244 K C -0.200 176.290 176.600 -0.183 0.000 1.081 244 K CA 0.019 56.311 56.287 0.008 0.000 1.053 244 K CB 0.876 33.350 32.500 -0.043 0.000 0.908 244 K HN 0.654 nan 8.250 nan 0.000 0.556 245 S N 0.259 116.010 115.700 0.085 0.000 2.542 245 S HA 0.533 5.004 4.470 0.002 0.000 0.276 245 S C -1.509 173.272 174.600 0.301 0.000 1.148 245 S CA -0.978 57.271 58.200 0.082 0.000 0.886 245 S CB 1.458 64.637 63.200 -0.034 0.000 1.109 245 S HN -0.051 nan 8.310 nan 0.000 0.458 246 I N 2.104 122.909 120.570 0.392 0.000 2.534 246 I HA 0.864 5.035 4.170 0.002 0.000 0.288 246 I C 0.555 176.843 176.117 0.286 0.000 1.077 246 I CA -0.113 61.366 61.300 0.298 0.000 1.051 246 I CB 1.188 39.340 38.000 0.255 0.000 1.234 246 I HN 1.186 nan 8.210 nan 0.000 0.425 247 G N 4.956 113.871 108.800 0.192 0.000 2.506 247 G HA2 0.711 4.672 3.960 0.002 0.000 0.292 247 G HA3 0.711 4.672 3.960 0.002 0.000 0.292 247 G C -1.796 173.182 174.900 0.131 0.000 1.425 247 G CA -0.806 44.398 45.100 0.173 0.000 0.788 247 G HN 0.591 nan 8.290 nan 0.000 0.490 248 R N -0.795 119.776 120.500 0.120 0.000 2.668 248 R HA 0.744 5.086 4.340 0.002 0.000 0.272 248 R C -1.695 174.652 176.300 0.079 0.000 1.019 248 R CA -0.687 55.475 56.100 0.103 0.000 0.894 248 R CB 1.677 32.053 30.300 0.127 0.000 1.228 248 R HN 0.496 nan 8.270 nan 0.000 0.460 249 I N 4.715 125.322 120.570 0.062 0.000 2.582 249 I HA 0.483 4.654 4.170 0.002 0.000 0.292 249 I C -0.450 175.691 176.117 0.040 0.000 1.066 249 I CA -1.158 60.166 61.300 0.041 0.000 1.053 249 I CB 2.174 40.185 38.000 0.018 0.000 1.241 249 I HN 0.555 nan 8.210 nan 0.000 0.421 250 V N 1.608 121.540 119.914 0.030 0.000 3.046 250 V HA 0.678 4.799 4.120 0.002 0.000 0.316 250 V C -0.261 175.787 176.094 -0.076 0.000 1.104 250 V CA -0.377 61.934 62.300 0.018 0.000 1.006 250 V CB 1.908 33.786 31.823 0.092 0.000 1.058 250 V HN 0.688 nan 8.190 nan 0.000 0.440 251 T N 3.781 118.270 114.554 -0.109 0.000 2.867 251 T HA 0.589 4.940 4.350 0.002 0.000 0.282 251 T C -0.020 174.438 174.700 -0.403 0.000 1.000 251 T CA -0.331 61.653 62.100 -0.193 0.000 1.042 251 T CB 1.160 69.956 68.868 -0.121 0.000 0.973 251 T HN 0.721 nan 8.240 nan 0.000 0.465 252 M N 2.001 121.278 119.600 -0.538 0.000 2.227 252 M HA 0.311 4.792 4.480 0.002 0.000 0.316 252 M C 1.473 177.573 176.300 -0.332 0.000 1.144 252 M CA -0.630 54.149 55.300 -0.869 0.000 1.121 252 M CB 0.706 32.895 32.600 -0.684 0.000 1.440 252 M HN 0.453 nan 8.290 nan 0.000 0.473 253 K N 0.868 121.199 120.400 -0.115 0.000 2.209 253 K HA -0.084 4.237 4.320 0.002 0.000 0.204 253 K C -0.010 176.593 176.600 0.005 0.000 1.048 253 K CA 1.278 57.582 56.287 0.029 0.000 0.940 253 K CB 0.138 32.721 32.500 0.138 0.000 0.729 253 K HN 0.636 nan 8.250 nan 0.000 0.451 254 R N -1.437 119.054 120.500 -0.015 0.000 2.664 254 R HA 0.247 4.588 4.340 0.002 0.000 0.266 254 R C -1.389 174.899 176.300 -0.021 0.000 1.046 254 R CA -0.813 55.287 56.100 0.001 0.000 0.885 254 R CB 0.409 30.730 30.300 0.034 0.000 1.254 254 R HN -0.117 nan 8.270 nan 0.000 0.465 255 N N 0.515 119.206 118.700 -0.014 0.000 2.416 255 N HA 0.183 4.924 4.740 0.002 0.000 0.246 255 N C -0.618 174.889 175.510 -0.006 0.000 1.260 255 N CA 0.406 53.444 53.050 -0.020 0.000 0.897 255 N CB 0.929 39.410 38.487 -0.010 0.000 1.110 255 N HN 0.553 nan 8.380 nan 0.000 0.439 256 S N -0.559 115.136 115.700 -0.009 0.000 2.636 256 S HA 0.415 4.886 4.470 0.002 0.000 0.268 256 S C -0.545 174.055 174.600 -0.000 0.000 1.159 256 S CA -0.742 57.460 58.200 0.003 0.000 0.815 256 S CB 1.511 64.721 63.200 0.018 0.000 1.130 256 S HN 0.641 nan 8.310 nan 0.000 0.471 257 R N 0.367 120.870 120.500 0.004 0.000 2.556 257 R HA 0.230 4.572 4.340 0.002 0.000 0.276 257 R C -0.168 176.135 176.300 0.004 0.000 0.931 257 R CA -0.387 55.714 56.100 0.002 0.000 1.061 257 R CB 0.090 30.392 30.300 0.002 0.000 1.432 257 R HN 0.576 nan 8.270 nan 0.000 0.547 258 N N 2.366 121.072 118.700 0.010 0.000 2.452 258 N HA -0.048 4.693 4.740 0.002 0.000 0.266 258 N C 1.000 176.514 175.510 0.007 0.000 1.175 258 N CA 0.050 53.106 53.050 0.011 0.000 0.945 258 N CB 1.282 39.780 38.487 0.017 0.000 1.063 258 N HN 0.027 nan 8.380 nan 0.000 0.472 259 L N 4.297 125.522 121.223 0.003 0.000 2.042 259 L HA -0.095 4.246 4.340 0.002 0.000 0.210 259 L C 1.740 178.599 176.870 -0.018 0.000 1.076 259 L CA 1.833 56.668 54.840 -0.008 0.000 0.749 259 L CB -0.317 41.744 42.059 0.003 0.000 0.893 259 L HN 0.573 nan 8.230 nan 0.000 0.432 260 E N -0.562 119.638 120.200 0.000 0.000 2.347 260 E HA -0.184 4.167 4.350 0.002 0.000 0.196 260 E C 1.976 178.576 176.600 -0.001 0.000 1.008 260 E CA 0.661 57.063 56.400 0.002 0.000 0.852 260 E CB 0.008 29.719 29.700 0.020 0.000 0.783 260 E HN 0.671 nan 8.360 nan 0.000 0.505 261 E N 0.116 120.324 120.200 0.015 0.000 2.170 261 E HA 0.001 4.352 4.350 0.002 0.000 0.191 261 E C 1.833 178.487 176.600 0.089 0.000 0.981 261 E CA 0.234 56.661 56.400 0.046 0.000 0.830 261 E CB 0.230 29.963 29.700 0.055 0.000 0.775 261 E HN 0.191 nan 8.360 nan 0.000 0.470 262 I N 0.398 120.998 120.570 0.050 0.000 2.852 262 I HA -0.116 4.055 4.170 0.002 0.000 0.264 262 I C 2.111 178.205 176.117 -0.039 0.000 1.179 262 I CA 0.272 61.617 61.300 0.074 0.000 1.480 262 I CB -0.007 37.998 38.000 0.008 0.000 1.111 262 I HN -0.070 nan 8.210 nan 0.000 0.441 263 K N 1.291 121.576 120.400 -0.192 0.000 2.015 263 K HA -0.208 4.113 4.320 0.002 0.000 0.216 263 K C -0.413 175.840 176.600 -0.578 0.000 1.052 263 K CA 1.983 57.940 56.287 -0.550 0.000 0.937 263 K CB -1.545 30.670 32.500 -0.474 0.000 0.719 263 K HN 0.229 nan 8.250 nan 0.000 0.446 264 P HA -0.184 nan 4.420 nan 0.000 0.217 264 P C 0.909 178.106 177.300 -0.172 0.000 1.148 264 P CA 1.409 64.416 63.100 -0.155 0.000 0.828 264 P CB -0.031 31.515 31.700 -0.255 0.000 0.783 265 Y N -1.413 118.848 120.300 -0.064 0.000 2.184 265 Y HA -0.068 4.483 4.550 0.002 0.000 0.290 265 Y C 2.239 178.116 175.900 -0.039 0.000 1.129 265 Y CA 0.708 58.789 58.100 -0.031 0.000 1.144 265 Y CB -1.324 37.113 38.460 -0.039 0.000 0.995 265 Y HN -0.147 nan 8.280 nan 0.000 0.513 266 L N -0.977 120.259 121.223 0.021 0.000 2.046 266 L HA -0.192 4.150 4.340 0.002 0.000 0.208 266 L C 1.892 178.782 176.870 0.034 0.000 1.077 266 L CA 1.779 56.593 54.840 -0.045 0.000 0.747 266 L CB -1.015 40.927 42.059 -0.195 0.000 0.896 266 L HN 0.059 nan 8.230 nan 0.000 0.432 267 F N -0.030 119.923 119.950 0.005 0.000 2.234 267 F HA -0.093 4.435 4.527 0.002 0.000 0.299 267 F C 2.784 178.588 175.800 0.007 0.000 1.087 267 F CA 1.298 59.267 58.000 -0.052 0.000 1.340 267 F CB -1.022 38.046 39.000 0.113 0.000 1.031 267 F HN 0.153 nan 8.300 nan 0.000 0.500 268 R N 0.359 120.994 120.500 0.227 0.000 2.066 268 R HA -0.080 4.261 4.340 0.002 0.000 0.232 268 R C 2.410 178.812 176.300 0.171 0.000 1.131 268 R CA 1.252 57.457 56.100 0.174 0.000 0.955 268 R CB -0.471 29.909 30.300 0.134 0.000 0.851 268 R HN 0.168 nan 8.270 nan 0.000 0.432 269 A N 0.934 123.852 122.820 0.163 0.000 1.948 269 A HA -0.186 4.136 4.320 0.002 0.000 0.220 269 A C 2.113 179.820 177.584 0.206 0.000 1.177 269 A CA 1.559 53.693 52.037 0.161 0.000 0.636 269 A CB -0.554 18.521 19.000 0.126 0.000 0.815 269 A HN 0.382 nan 8.150 nan 0.000 0.449 270 I N -0.852 119.835 120.570 0.195 0.000 2.202 270 I HA -0.184 3.988 4.170 0.002 0.000 0.242 270 I C 2.548 178.857 176.117 0.320 0.000 1.091 270 I CA 1.089 62.555 61.300 0.277 0.000 1.368 270 I CB -0.370 37.634 38.000 0.007 0.000 1.058 270 I HN 0.278 nan 8.210 nan 0.000 0.410 271 E N 1.024 121.353 120.200 0.215 0.000 2.049 271 E HA -0.273 4.078 4.350 0.002 0.000 0.198 271 E C 2.061 178.822 176.600 0.269 0.000 1.007 271 E CA 1.618 58.156 56.400 0.229 0.000 0.809 271 E CB -0.299 29.507 29.700 0.176 0.000 0.749 271 E HN 0.541 nan 8.360 nan 0.000 0.450 272 E N 0.313 120.659 120.200 0.243 0.000 2.110 272 E HA -0.115 4.236 4.350 0.002 0.000 0.193 272 E C 2.215 178.974 176.600 0.266 0.000 0.988 272 E CA 1.121 57.680 56.400 0.265 0.000 0.804 272 E CB -0.004 29.822 29.700 0.210 0.000 0.745 272 E HN 0.056 nan 8.360 nan 0.000 0.458 273 S N 0.079 115.948 115.700 0.282 0.000 2.370 273 S HA -0.177 4.294 4.470 0.002 0.000 0.226 273 S C 1.715 176.368 174.600 0.088 0.000 1.033 273 S CA 1.127 59.486 58.200 0.266 0.000 1.011 273 S CB -0.321 63.191 63.200 0.520 0.000 0.852 273 S HN 0.322 nan 8.310 nan 0.000 0.457 274 Y N -0.257 120.078 120.300 0.058 0.000 2.220 274 Y HA -0.101 4.450 4.550 0.002 0.000 0.291 274 Y C 2.365 178.302 175.900 0.062 0.000 1.129 274 Y CA 1.365 59.445 58.100 -0.034 0.000 1.161 274 Y CB -0.436 38.008 38.460 -0.026 0.000 0.997 274 Y HN 0.303 nan 8.280 nan 0.000 0.522 275 Y N 1.021 121.396 120.300 0.124 0.000 2.315 275 Y HA -0.216 4.335 4.550 0.002 0.000 0.288 275 Y C 1.743 177.648 175.900 0.009 0.000 1.154 275 Y CA 1.318 59.455 58.100 0.062 0.000 1.229 275 Y CB -0.211 38.289 38.460 0.066 0.000 0.980 275 Y HN -0.098 nan 8.280 nan 0.000 0.540 276 K N -0.033 120.351 120.400 -0.026 0.000 2.166 276 K HA 0.078 4.400 4.320 0.002 0.000 0.201 276 K C 2.156 178.646 176.600 -0.183 0.000 1.052 276 K CA 0.886 57.077 56.287 -0.160 0.000 0.969 276 K CB -0.595 31.871 32.500 -0.056 0.000 0.761 276 K HN 0.310 nan 8.250 nan 0.000 0.459 277 L N 0.757 121.852 121.223 -0.212 0.000 1.997 277 L HA -0.261 4.080 4.340 0.002 0.000 0.216 277 L C 0.097 176.800 176.870 -0.279 0.000 1.074 277 L CA 1.543 56.182 54.840 -0.335 0.000 0.763 277 L CB -0.685 41.078 42.059 -0.492 0.000 0.890 277 L HN 0.478 nan 8.230 nan 0.000 0.434 278 D N -0.365 119.923 120.400 -0.187 0.000 3.617 278 D HA -0.230 4.411 4.640 0.002 0.000 0.226 278 D C 0.556 176.774 176.300 -0.137 0.000 1.125 278 D CA 0.589 54.509 54.000 -0.134 0.000 1.083 278 D CB 0.016 40.724 40.800 -0.155 0.000 0.833 278 D HN 0.340 nan 8.370 nan 0.000 0.399 279 K N -0.458 119.880 120.400 -0.103 0.000 3.578 279 K HA -0.230 4.091 4.320 0.002 0.000 0.270 279 K C 0.393 176.919 176.600 -0.123 0.000 1.003 279 K CA 1.529 57.763 56.287 -0.088 0.000 1.128 279 K CB -1.379 31.076 32.500 -0.075 0.000 1.341 279 K HN 0.672 nan 8.250 nan 0.000 0.499 280 R N 1.026 121.394 120.500 -0.220 0.000 2.340 280 R HA 0.467 4.808 4.340 0.002 0.000 0.300 280 R C 0.384 176.542 176.300 -0.237 0.000 1.069 280 R CA -0.265 55.661 56.100 -0.291 0.000 0.984 280 R CB 0.569 30.502 30.300 -0.612 0.000 1.003 280 R HN 0.084 nan 8.270 nan 0.000 0.459 281 I N 5.702 126.228 120.570 -0.074 0.000 2.339 281 I HA 0.309 4.480 4.170 0.002 0.000 0.290 281 I C -2.011 174.221 176.117 0.191 0.000 0.994 281 I CA -2.250 59.061 61.300 0.019 0.000 1.191 281 I CB 1.869 39.901 38.000 0.053 0.000 1.343 281 I HN 0.337 nan 8.210 nan 0.000 0.458 282 P HA 0.318 nan 4.420 nan 0.000 0.293 282 P C -0.718 176.722 177.300 0.232 0.000 1.291 282 P CA -0.698 62.622 63.100 0.367 0.000 0.867 282 P CB 2.062 34.034 31.700 0.453 0.000 1.074 283 K N 0.738 121.253 120.400 0.191 0.000 2.354 283 K HA 0.366 4.687 4.320 0.002 0.000 0.194 283 K C 0.653 177.404 176.600 0.251 0.000 1.038 283 K CA 0.090 56.481 56.287 0.174 0.000 1.052 283 K CB 0.749 33.324 32.500 0.126 0.000 0.861 283 K HN 0.509 nan 8.250 nan 0.000 0.535 284 A N 1.554 124.517 122.820 0.238 0.000 2.401 284 A HA 0.690 5.011 4.320 0.002 0.000 0.310 284 A C -1.291 176.471 177.584 0.298 0.000 1.075 284 A CA -0.701 51.488 52.037 0.254 0.000 0.746 284 A CB 1.270 20.379 19.000 0.181 0.000 1.277 284 A HN 0.210 nan 8.150 nan 0.000 0.425 285 I N 0.843 121.549 120.570 0.226 0.000 2.769 285 I HA 0.679 4.850 4.170 0.002 0.000 0.298 285 I C -1.696 174.376 176.117 -0.075 0.000 1.128 285 I CA -0.648 60.679 61.300 0.044 0.000 1.031 285 I CB 2.018 40.047 38.000 0.049 0.000 1.235 285 I HN 0.835 nan 8.210 nan 0.000 0.423 286 H N 4.945 123.885 119.070 -0.216 0.000 2.782 286 H HA 0.438 4.995 4.556 0.002 0.000 0.347 286 H C -1.030 174.207 175.328 -0.151 0.000 1.038 286 H CA -0.372 55.593 56.048 -0.138 0.000 1.255 286 H CB 2.203 31.899 29.762 -0.110 0.000 1.623 286 H HN 0.230 nan 8.280 nan 0.000 0.525 287 V N 4.675 124.570 119.914 -0.031 0.000 2.432 287 V HA 0.261 4.382 4.120 0.002 0.000 0.271 287 V C -0.156 175.936 176.094 -0.003 0.000 1.046 287 V CA -0.464 61.818 62.300 -0.030 0.000 0.945 287 V CB 1.038 32.843 31.823 -0.029 0.000 0.992 287 V HN 0.501 nan 8.190 nan 0.000 0.471 288 V N 4.314 124.225 119.914 -0.006 0.000 2.495 288 V HA 0.898 5.019 4.120 0.002 0.000 0.298 288 V C 0.194 176.281 176.094 -0.010 0.000 1.031 288 V CA -0.488 61.811 62.300 -0.001 0.000 0.871 288 V CB 1.592 33.413 31.823 -0.002 0.000 0.988 288 V HN 0.977 nan 8.190 nan 0.000 0.432 289 A N 3.737 126.550 122.820 -0.012 0.000 2.449 289 A HA 0.874 5.195 4.320 0.002 0.000 0.302 289 A C -1.115 176.457 177.584 -0.019 0.000 1.048 289 A CA -0.592 51.434 52.037 -0.019 0.000 0.708 289 A CB 2.062 21.050 19.000 -0.020 0.000 1.274 289 A HN 0.671 nan 8.150 nan 0.000 0.410 290 V N 2.735 122.633 119.914 -0.025 0.000 2.328 290 V HA 0.435 4.556 4.120 0.002 0.000 0.278 290 V C 0.738 176.817 176.094 -0.024 0.000 1.021 290 V CA -0.159 62.127 62.300 -0.023 0.000 0.838 290 V CB 1.059 32.867 31.823 -0.025 0.000 0.999 290 V HN 1.072 nan 8.190 nan 0.000 0.447 291 T N 0.841 115.384 114.554 -0.018 0.000 2.898 291 T HA 0.141 4.493 4.350 0.002 0.000 0.301 291 T C 1.305 175.997 174.700 -0.014 0.000 1.049 291 T CA 0.043 62.133 62.100 -0.016 0.000 1.095 291 T CB 0.780 69.642 68.868 -0.011 0.000 0.976 291 T HN 0.865 nan 8.240 nan 0.000 0.539 292 E N 1.265 121.458 120.200 -0.012 0.000 2.253 292 E HA -0.268 4.083 4.350 0.002 0.000 0.202 292 E C 0.673 177.271 176.600 -0.002 0.000 1.014 292 E CA 1.608 58.004 56.400 -0.007 0.000 0.823 292 E CB -0.457 29.241 29.700 -0.003 0.000 0.736 292 E HN 0.853 nan 8.360 nan 0.000 0.478 293 D N 1.664 122.062 120.400 -0.003 0.000 2.706 293 D HA 0.021 4.662 4.640 0.002 0.000 0.236 293 D C 0.650 176.948 176.300 -0.003 0.000 1.231 293 D CA -0.415 53.585 54.000 -0.001 0.000 0.828 293 D CB 0.165 40.964 40.800 -0.001 0.000 1.015 293 D HN 0.105 nan 8.370 nan 0.000 0.484 294 L N -0.075 121.146 121.223 -0.004 0.000 4.269 294 L HA -0.251 4.090 4.340 0.002 0.000 0.431 294 L C -0.106 176.759 176.870 -0.008 0.000 1.139 294 L CA 1.039 55.876 54.840 -0.006 0.000 0.982 294 L CB -2.032 40.026 42.059 -0.003 0.000 1.915 294 L HN 0.320 nan 8.230 nan 0.000 1.015 295 D N 0.174 120.569 120.400 -0.008 0.000 2.304 295 D HA 0.439 5.080 4.640 0.002 0.000 0.250 295 D C 0.383 176.677 176.300 -0.010 0.000 1.107 295 D CA -0.219 53.776 54.000 -0.009 0.000 0.885 295 D CB 0.706 41.501 40.800 -0.008 0.000 1.192 295 D HN 0.194 nan 8.370 nan 0.000 0.436 296 I N 4.167 124.731 120.570 -0.010 0.000 2.312 296 I HA 0.223 4.394 4.170 0.002 0.000 0.290 296 I C -0.092 176.020 176.117 -0.008 0.000 1.008 296 I CA -0.970 60.324 61.300 -0.010 0.000 1.226 296 I CB 1.133 39.127 38.000 -0.011 0.000 1.371 296 I HN 0.163 nan 8.210 nan 0.000 0.468 297 V N 3.032 122.942 119.914 -0.007 0.000 2.715 297 V HA 0.917 5.038 4.120 0.002 0.000 0.310 297 V C -0.170 175.924 176.094 0.000 0.000 1.054 297 V CA -0.408 61.889 62.300 -0.005 0.000 0.928 297 V CB 1.677 33.496 31.823 -0.007 0.000 1.007 297 V HN 0.811 nan 8.190 nan 0.000 0.437 298 S N 3.411 119.116 115.700 0.008 0.000 2.537 298 S HA 0.824 5.295 4.470 0.002 0.000 0.270 298 S C -1.226 173.384 174.600 0.017 0.000 1.142 298 S CA -1.014 57.199 58.200 0.021 0.000 0.870 298 S CB 2.543 65.774 63.200 0.052 0.000 1.112 298 S HN 0.930 nan 8.310 nan 0.000 0.466 299 R N 1.037 121.533 120.500 -0.007 0.000 2.538 299 R HA 0.779 5.121 4.340 0.002 0.000 0.292 299 R C 0.023 176.225 176.300 -0.164 0.000 1.008 299 R CA -0.304 55.761 56.100 -0.058 0.000 0.896 299 R CB 1.525 31.794 30.300 -0.051 0.000 1.187 299 R HN 1.053 nan 8.270 nan 0.000 0.440 300 G N 0.750 109.361 108.800 -0.315 0.000 2.798 300 G HA2 0.748 4.709 3.960 0.002 0.000 0.286 300 G HA3 0.748 4.709 3.960 0.002 0.000 0.286 300 G C -1.373 173.254 174.900 -0.455 0.000 1.389 300 G CA -0.575 44.110 45.100 -0.693 0.000 0.894 300 G HN 0.370 nan 8.290 nan 0.000 0.488 301 R N -0.639 119.605 120.500 -0.427 0.000 2.561 301 R HA 0.540 4.881 4.340 0.002 0.000 0.266 301 R C -1.594 174.558 176.300 -0.247 0.000 1.091 301 R CA -0.463 55.441 56.100 -0.327 0.000 0.927 301 R CB 1.918 31.988 30.300 -0.384 0.000 1.240 301 R HN 0.535 nan 8.270 nan 0.000 0.449 302 T N 4.348 118.747 114.554 -0.258 0.000 2.771 302 T HA 0.499 4.850 4.350 0.002 0.000 0.281 302 T C -0.938 173.611 174.700 -0.251 0.000 0.982 302 T CA -0.159 61.877 62.100 -0.106 0.000 0.978 302 T CB 0.314 69.157 68.868 -0.043 0.000 0.930 302 T HN 0.244 nan 8.240 nan 0.000 0.447 303 F N 3.927 123.816 119.950 -0.101 0.000 2.432 303 F HA 0.401 4.929 4.527 0.002 0.000 0.329 303 F C -1.176 174.521 175.800 -0.172 0.000 1.076 303 F CA -2.475 55.400 58.000 -0.208 0.000 1.018 303 F CB 1.092 39.806 39.000 -0.477 0.000 1.201 303 F HN 0.342 nan 8.300 nan 0.000 0.489 304 P HA -0.055 nan 4.420 nan 0.000 0.242 304 P C -0.437 176.968 177.300 0.174 0.000 1.197 304 P CA 1.171 64.340 63.100 0.115 0.000 0.765 304 P CB -0.147 31.643 31.700 0.150 0.000 0.936 305 H N -2.642 116.539 119.070 0.185 0.000 2.960 305 H HA 0.598 5.155 4.556 0.002 0.000 0.303 305 H C -0.145 175.255 175.328 0.120 0.000 1.412 305 H CA -0.982 55.141 56.048 0.125 0.000 1.227 305 H CB 0.524 30.340 29.762 0.091 0.000 1.912 305 H HN -0.170 nan 8.280 nan 0.000 0.583 306 G N 0.131 109.075 108.800 0.239 0.000 2.539 306 G HA2 0.425 4.386 3.960 0.002 0.000 0.258 306 G HA3 0.425 4.386 3.960 0.002 0.000 0.258 306 G C -0.218 174.758 174.900 0.126 0.000 1.202 306 G CA -0.742 44.448 45.100 0.150 0.000 0.851 306 G HN 0.504 nan 8.290 nan 0.000 0.556 307 I N 1.485 122.089 120.570 0.058 0.000 2.315 307 I HA 0.195 4.366 4.170 0.002 0.000 0.291 307 I C 0.998 177.179 176.117 0.106 0.000 1.006 307 I CA -0.503 60.794 61.300 -0.005 0.000 1.265 307 I CB 1.502 39.518 38.000 0.026 0.000 1.387 307 I HN 0.578 nan 8.210 nan 0.000 0.475 308 S N 5.444 121.179 115.700 0.058 0.000 2.634 308 S HA 0.213 4.684 4.470 0.002 0.000 0.261 308 S C 1.014 175.611 174.600 -0.004 0.000 1.271 308 S CA -0.450 57.779 58.200 0.048 0.000 0.985 308 S CB 1.497 64.697 63.200 -0.000 0.000 0.968 308 S HN 0.724 nan 8.310 nan 0.000 0.568 309 K N 0.312 120.605 120.400 -0.179 0.000 2.025 309 K HA -0.093 4.228 4.320 0.002 0.000 0.207 309 K C 1.850 178.429 176.600 -0.034 0.000 1.049 309 K CA 1.574 57.607 56.287 -0.423 0.000 0.933 309 K CB -0.362 31.848 32.500 -0.484 0.000 0.714 309 K HN 0.698 nan 8.250 nan 0.000 0.438 310 E N -0.304 119.859 120.200 -0.062 0.000 2.209 310 E HA -0.130 4.221 4.350 0.002 0.000 0.196 310 E C 1.672 178.300 176.600 0.047 0.000 0.993 310 E CA 1.589 57.965 56.400 -0.040 0.000 0.819 310 E CB -0.146 29.499 29.700 -0.092 0.000 0.745 310 E HN 0.265 nan 8.360 nan 0.000 0.477 311 T N -0.223 114.352 114.554 0.035 0.000 3.043 311 T HA 0.110 4.461 4.350 0.002 0.000 0.263 311 T C 1.823 176.580 174.700 0.095 0.000 1.094 311 T CA 0.733 62.853 62.100 0.034 0.000 1.127 311 T CB -0.013 68.811 68.868 -0.074 0.000 0.905 311 T HN 0.269 nan 8.240 nan 0.000 0.490 312 A N 0.370 123.281 122.820 0.151 0.000 1.872 312 A HA 0.019 4.340 4.320 0.002 0.000 0.214 312 A C 1.931 179.643 177.584 0.213 0.000 1.187 312 A CA 1.060 53.257 52.037 0.266 0.000 0.614 312 A CB -0.909 18.327 19.000 0.393 0.000 0.826 312 A HN 0.492 nan 8.150 nan 0.000 0.442 313 Y N 0.161 120.508 120.300 0.078 0.000 2.070 313 Y HA -0.229 4.322 4.550 0.002 0.000 0.280 313 Y C 3.263 179.257 175.900 0.157 0.000 1.148 313 Y CA 2.079 60.222 58.100 0.071 0.000 1.125 313 Y CB -0.414 37.933 38.460 -0.188 0.000 0.975 313 Y HN 0.387 nan 8.280 nan 0.000 0.492 314 S N -0.346 115.509 115.700 0.258 0.000 2.370 314 S HA -0.269 4.202 4.470 0.002 0.000 0.226 314 S C 2.012 176.730 174.600 0.196 0.000 1.033 314 S CA 1.840 60.159 58.200 0.199 0.000 1.011 314 S CB -0.317 62.966 63.200 0.138 0.000 0.852 314 S HN 0.500 nan 8.310 nan 0.000 0.457 315 E N 1.270 121.592 120.200 0.204 0.000 2.072 315 E HA -0.058 4.293 4.350 0.002 0.000 0.190 315 E C 2.242 178.941 176.600 0.164 0.000 0.982 315 E CA 1.525 58.051 56.400 0.210 0.000 0.803 315 E CB -0.488 29.393 29.700 0.302 0.000 0.755 315 E HN 0.685 nan 8.360 nan 0.000 0.453 316 S N -0.441 115.361 115.700 0.169 0.000 2.374 316 S HA -0.220 4.251 4.470 0.002 0.000 0.227 316 S C 2.103 176.763 174.600 0.099 0.000 1.037 316 S CA 1.584 59.855 58.200 0.119 0.000 1.024 316 S CB -0.974 62.309 63.200 0.138 0.000 0.861 316 S HN 0.127 nan 8.310 nan 0.000 0.456 317 V N 2.457 122.464 119.914 0.155 0.000 2.237 317 V HA -0.184 3.937 4.120 0.002 0.000 0.245 317 V C 2.750 178.890 176.094 0.077 0.000 1.046 317 V CA 2.249 64.616 62.300 0.113 0.000 1.007 317 V CB -0.872 31.058 31.823 0.179 0.000 0.638 317 V HN 0.478 nan 8.190 nan 0.000 0.445 318 K N -0.187 120.268 120.400 0.093 0.000 2.089 318 K HA -0.216 4.105 4.320 0.002 0.000 0.210 318 K C 2.022 178.644 176.600 0.037 0.000 1.048 318 K CA 1.699 58.025 56.287 0.066 0.000 0.926 318 K CB -0.402 32.146 32.500 0.080 0.000 0.714 318 K HN 0.374 nan 8.250 nan 0.000 0.448 319 L N 0.284 121.527 121.223 0.034 0.000 2.156 319 L HA -0.144 4.197 4.340 0.002 0.000 0.208 319 L C 2.306 179.173 176.870 -0.004 0.000 1.095 319 L CA 0.260 55.101 54.840 0.001 0.000 0.770 319 L CB -0.340 41.711 42.059 -0.013 0.000 0.914 319 L HN 0.180 nan 8.230 nan 0.000 0.439 320 L N -0.128 121.097 121.223 0.003 0.000 2.056 320 L HA -0.197 4.145 4.340 0.002 0.000 0.207 320 L C 2.507 179.375 176.870 -0.004 0.000 1.078 320 L CA 1.726 56.561 54.840 -0.008 0.000 0.749 320 L CB -0.615 41.432 42.059 -0.020 0.000 0.901 320 L HN 0.245 nan 8.230 nan 0.000 0.433 321 Q N -0.463 119.341 119.800 0.007 0.000 2.124 321 Q HA -0.275 4.066 4.340 0.002 0.000 0.202 321 Q C 2.259 178.260 176.000 0.003 0.000 0.977 321 Q CA 1.911 57.718 55.803 0.008 0.000 0.850 321 Q CB -0.267 28.482 28.738 0.018 0.000 0.901 321 Q HN 0.514 nan 8.270 nan 0.000 0.429 322 K N 0.943 121.343 120.400 -0.000 0.000 2.057 322 K HA -0.152 4.169 4.320 0.002 0.000 0.207 322 K C 1.963 178.558 176.600 -0.008 0.000 1.049 322 K CA 1.052 57.335 56.287 -0.006 0.000 0.931 322 K CB -0.041 32.451 32.500 -0.013 0.000 0.714 322 K HN 0.154 nan 8.250 nan 0.000 0.440 323 I N 1.039 121.603 120.570 -0.010 0.000 2.179 323 I HA -0.318 3.853 4.170 0.002 0.000 0.242 323 I C 2.138 178.250 176.117 -0.008 0.000 1.088 323 I CA 1.239 62.533 61.300 -0.010 0.000 1.357 323 I CB -0.240 37.753 38.000 -0.012 0.000 1.051 323 I HN 0.192 nan 8.210 nan 0.000 0.409 324 L N 0.304 121.523 121.223 -0.007 0.000 2.141 324 L HA -0.200 4.141 4.340 0.002 0.000 0.209 324 L C 2.596 179.465 176.870 -0.003 0.000 1.094 324 L CA 1.132 55.969 54.840 -0.005 0.000 0.763 324 L CB -0.616 41.441 42.059 -0.003 0.000 0.908 324 L HN 0.279 nan 8.230 nan 0.000 0.437 325 E N 1.328 121.527 120.200 -0.002 0.000 2.047 325 E HA -0.231 4.120 4.350 0.002 0.000 0.191 325 E C 1.626 178.224 176.600 -0.003 0.000 0.987 325 E CA 1.573 57.972 56.400 -0.001 0.000 0.799 325 E CB -0.102 29.597 29.700 -0.001 0.000 0.752 325 E HN 0.442 nan 8.360 nan 0.000 0.449 326 E N 0.048 120.245 120.200 -0.005 0.000 2.445 326 E HA 0.074 4.425 4.350 0.002 0.000 0.189 326 E C -0.503 176.094 176.600 -0.006 0.000 1.069 326 E CA 0.086 56.483 56.400 -0.006 0.000 0.871 326 E CB 0.268 29.963 29.700 -0.008 0.000 0.991 326 E HN 0.134 nan 8.360 nan 0.000 0.481 327 D N 0.216 120.613 120.400 -0.005 0.000 2.931 327 D HA 0.031 4.672 4.640 0.002 0.000 0.215 327 D C -0.387 175.910 176.300 -0.004 0.000 1.297 327 D CA -0.205 53.792 54.000 -0.005 0.000 0.892 327 D CB 1.377 42.173 40.800 -0.007 0.000 1.642 327 D HN -0.146 nan 8.370 nan 0.000 0.560 328 E N 1.426 121.623 120.200 -0.004 0.000 2.479 328 E HA 0.169 4.520 4.350 0.002 0.000 0.193 328 E C 0.508 177.106 176.600 -0.003 0.000 1.049 328 E CA 0.067 56.466 56.400 -0.003 0.000 0.870 328 E CB 0.119 29.818 29.700 -0.002 0.000 0.944 328 E HN 0.177 nan 8.360 nan 0.000 0.492 329 R N 1.263 121.760 120.500 -0.004 0.000 2.615 329 R HA 0.289 4.630 4.340 0.002 0.000 0.270 329 R C 0.063 176.360 176.300 -0.006 0.000 1.081 329 R CA -0.321 55.776 56.100 -0.005 0.000 1.154 329 R CB 0.682 30.978 30.300 -0.006 0.000 1.063 329 R HN -0.006 nan 8.270 nan 0.000 0.519 330 K N 1.539 121.936 120.400 -0.005 0.000 2.185 330 K HA 0.242 4.563 4.320 0.002 0.000 0.271 330 K C -0.040 176.552 176.600 -0.013 0.000 1.013 330 K CA -0.175 56.108 56.287 -0.007 0.000 0.943 330 K CB 0.777 33.275 32.500 -0.004 0.000 0.998 330 K HN 0.355 nan 8.250 nan 0.000 0.468 331 I N 2.847 123.406 120.570 -0.019 0.000 2.342 331 I HA 0.139 4.310 4.170 0.002 0.000 0.291 331 I C 1.503 177.592 176.117 -0.047 0.000 1.010 331 I CA -0.097 61.185 61.300 -0.030 0.000 1.308 331 I CB 1.281 39.262 38.000 -0.032 0.000 1.400 331 I HN 0.686 nan 8.210 nan 0.000 0.488 332 R N 5.620 126.089 120.500 -0.052 0.000 2.103 332 R HA 0.266 4.607 4.340 0.002 0.000 0.212 332 R C 0.194 176.430 176.300 -0.106 0.000 1.107 332 R CA 0.367 56.426 56.100 -0.069 0.000 1.025 332 R CB 0.561 30.834 30.300 -0.045 0.000 0.929 332 R HN 0.557 nan 8.270 nan 0.000 0.456 333 R N 0.137 120.586 120.500 -0.085 0.000 2.686 333 R HA 0.427 4.769 4.340 0.002 0.000 0.286 333 R C -1.470 174.788 176.300 -0.071 0.000 0.969 333 R CA -0.812 55.232 56.100 -0.094 0.000 0.898 333 R CB 2.295 32.557 30.300 -0.063 0.000 1.183 333 R HN 0.022 nan 8.270 nan 0.000 0.456 334 I N 0.379 120.907 120.570 -0.070 0.000 2.730 334 I HA 0.765 4.936 4.170 0.002 0.000 0.298 334 I C -0.640 175.474 176.117 -0.005 0.000 1.089 334 I CA -0.110 61.170 61.300 -0.034 0.000 1.041 334 I CB 2.416 40.398 38.000 -0.031 0.000 1.235 334 I HN 0.769 nan 8.210 nan 0.000 0.423 335 G N 4.894 113.693 108.800 -0.000 0.000 2.495 335 G HA2 0.613 4.574 3.960 0.002 0.000 0.294 335 G HA3 0.613 4.574 3.960 0.002 0.000 0.294 335 G C -1.792 173.105 174.900 -0.006 0.000 1.397 335 G CA -0.053 45.057 45.100 0.016 0.000 0.790 335 G HN 1.076 nan 8.290 nan 0.000 0.486 336 V N -2.406 117.503 119.914 -0.009 0.000 3.074 336 V HA 0.994 5.115 4.120 0.002 0.000 0.314 336 V C -0.463 175.553 176.094 -0.131 0.000 1.117 336 V CA -1.340 60.895 62.300 -0.109 0.000 1.014 336 V CB 2.011 33.729 31.823 -0.175 0.000 1.057 336 V HN 1.173 nan 8.190 nan 0.000 0.438 337 R N 1.148 121.481 120.500 -0.279 0.000 2.515 337 R HA 0.630 4.971 4.340 0.002 0.000 0.278 337 R C -2.345 173.776 176.300 -0.299 0.000 1.107 337 R CA -0.427 55.570 56.100 -0.171 0.000 0.945 337 R CB 1.696 31.946 30.300 -0.084 0.000 1.219 337 R HN 0.705 nan 8.270 nan 0.000 0.434 338 F N 2.899 122.912 119.950 0.106 0.000 2.427 338 F HA 0.534 5.063 4.527 0.002 0.000 0.346 338 F C 0.414 176.206 175.800 -0.013 0.000 1.120 338 F CA -0.139 57.933 58.000 0.119 0.000 1.033 338 F CB 2.183 41.276 39.000 0.155 0.000 1.126 338 F HN 0.651 nan 8.300 nan 0.000 0.462 339 S N 0.824 116.521 115.700 -0.005 0.000 2.811 339 S HA 0.629 5.100 4.470 0.002 0.000 0.311 339 S C -0.792 173.551 174.600 -0.429 0.000 1.152 339 S CA -1.285 56.653 58.200 -0.437 0.000 0.864 339 S CB 1.682 64.713 63.200 -0.281 0.000 1.226 339 S HN 0.604 nan 8.310 nan 0.000 0.541 340 K N 0.255 120.361 120.400 -0.491 0.000 3.244 340 K HA -0.130 4.192 4.320 0.002 0.000 0.270 340 K C -1.159 175.366 176.600 -0.125 0.000 1.016 340 K CA 0.225 56.372 56.287 -0.233 0.000 0.754 340 K CB -2.054 30.407 32.500 -0.064 0.000 1.326 340 K HN 0.435 nan 8.250 nan 0.000 0.465 341 F N 0.751 120.730 119.950 0.048 0.000 2.553 341 F HA 0.063 4.591 4.527 0.002 0.000 0.356 341 F C 1.752 177.570 175.800 0.031 0.000 1.142 341 F CA -0.671 57.349 58.000 0.032 0.000 1.322 341 F CB 0.160 39.169 39.000 0.014 0.000 1.126 341 F HN 0.057 nan 8.300 nan 0.000 0.599 342 I N 2.587 123.301 120.570 0.239 0.000 2.453 342 I HA 0.390 4.561 4.170 0.002 0.000 0.300 342 I C 0.332 176.519 176.117 0.117 0.000 1.159 342 I CA 0.720 62.104 61.300 0.140 0.000 1.379 342 I CB -1.036 37.029 38.000 0.109 0.000 1.460 342 I HN 0.810 nan 8.210 nan 0.000 0.601 343 E N 0.000 120.265 120.200 0.108 0.000 2.725 343 E HA 0.000 4.351 4.350 0.002 0.000 0.291 343 E CA 0.000 nan 56.400 nan 0.000 0.976 343 E CB 0.000 nan 29.700 nan 0.000 0.812 343 E HN 0.000 nan 8.360 nan 0.000 0.440