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 2xsy_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 L N 2.349 123.574 121.223 0.003 0.000 3.121 2 L HA -0.233 4.107 4.340 0.000 0.000 0.581 2 L C 1.345 178.214 176.870 -0.000 0.000 1.002 2 L CA 0.809 55.651 54.840 0.003 0.000 1.291 2 L CB -0.936 41.128 42.059 0.009 0.000 1.409 2 L HN 0.719 nan 8.230 nan 0.000 0.691 3 T N -1.856 112.696 114.554 -0.003 0.000 2.857 3 T HA -0.102 4.248 4.350 0.000 0.000 0.266 3 T C 0.591 175.288 174.700 -0.004 0.000 1.048 3 T CA 1.248 63.345 62.100 -0.005 0.000 1.139 3 T CB 0.051 68.915 68.868 -0.006 0.000 0.874 3 T HN 0.661 nan 8.240 nan 0.000 0.455 4 D N 1.527 121.926 120.400 -0.001 0.000 2.375 4 D HA 0.395 5.035 4.640 0.000 0.000 0.259 4 D C -2.135 174.175 176.300 0.015 0.000 1.235 4 D CA -2.258 51.745 54.000 0.005 0.000 0.924 4 D CB 1.693 42.494 40.800 0.002 0.000 1.143 4 D HN -0.146 nan 8.370 nan 0.000 0.529 5 P HA -0.233 nan 4.420 nan 0.000 0.219 5 P C 1.322 178.647 177.300 0.041 0.000 1.161 5 P CA 0.829 63.952 63.100 0.038 0.000 0.909 5 P CB 0.220 31.953 31.700 0.056 0.000 0.793 6 I N -0.070 120.541 120.570 0.070 0.000 2.068 6 I HA -0.305 3.865 4.170 0.000 0.000 0.238 6 I C 2.405 178.522 176.117 0.000 0.000 1.046 6 I CA 2.096 63.427 61.300 0.051 0.000 1.306 6 I CB -1.653 36.413 38.000 0.109 0.000 1.023 6 I HN -0.106 nan 8.210 nan 0.000 0.399 7 A N -0.491 122.328 122.820 -0.002 0.000 2.032 7 A HA -0.332 3.988 4.320 0.000 0.000 0.221 7 A C 2.046 179.610 177.584 -0.034 0.000 1.165 7 A CA 2.417 54.438 52.037 -0.027 0.000 0.645 7 A CB -1.065 17.921 19.000 -0.025 0.000 0.807 7 A HN 0.592 nan 8.150 nan 0.000 0.453 8 D N -1.226 119.163 120.400 -0.018 0.000 2.103 8 D HA -0.149 4.492 4.640 0.000 0.000 0.199 8 D C 1.960 178.243 176.300 -0.027 0.000 0.978 8 D CA 1.483 55.472 54.000 -0.019 0.000 0.829 8 D CB -0.231 40.569 40.800 -0.001 0.000 0.981 8 D HN 0.412 nan 8.370 nan 0.000 0.464 9 M N -0.164 119.422 119.600 -0.023 0.000 2.117 9 M HA -0.123 4.357 4.480 0.000 0.000 0.262 9 M C 1.807 178.069 176.300 -0.063 0.000 1.065 9 M CA 1.255 56.534 55.300 -0.036 0.000 1.114 9 M CB -0.072 32.505 32.600 -0.040 0.000 1.361 9 M HN 0.144 nan 8.290 nan 0.000 0.408 10 L N -0.580 120.597 121.223 -0.076 0.000 2.042 10 L HA -0.226 4.114 4.340 0.000 0.000 0.210 10 L C 2.364 179.167 176.870 -0.112 0.000 1.076 10 L CA 1.729 56.505 54.840 -0.107 0.000 0.749 10 L CB -1.202 40.788 42.059 -0.115 0.000 0.893 10 L HN 0.329 nan 8.230 nan 0.000 0.432 11 T N -0.635 113.865 114.554 -0.090 0.000 2.708 11 T HA -0.147 4.203 4.350 0.000 0.000 0.266 11 T C 1.922 176.574 174.700 -0.080 0.000 1.037 11 T CA 1.124 63.172 62.100 -0.086 0.000 1.146 11 T CB -0.178 68.650 68.868 -0.066 0.000 0.865 11 T HN 0.287 nan 8.240 nan 0.000 0.435 12 R N 0.473 120.933 120.500 -0.067 0.000 2.293 12 R HA 0.021 4.361 4.340 0.000 0.000 0.219 12 R C 1.864 178.119 176.300 -0.075 0.000 1.091 12 R CA 0.638 56.699 56.100 -0.065 0.000 1.004 12 R CB -0.248 30.020 30.300 -0.054 0.000 0.865 12 R HN 0.365 nan 8.270 nan 0.000 0.469 13 I N 0.069 120.588 120.570 -0.086 0.000 2.429 13 I HA -0.107 4.063 4.170 0.000 0.000 0.247 13 I C 2.503 178.558 176.117 -0.103 0.000 1.099 13 I CA 0.858 62.101 61.300 -0.095 0.000 1.422 13 I CB -0.833 37.100 38.000 -0.112 0.000 1.112 13 I HN 0.122 nan 8.210 nan 0.000 0.430 14 R N 1.418 121.847 120.500 -0.117 0.000 2.075 14 R HA -0.160 4.180 4.340 0.000 0.000 0.230 14 R C 1.992 178.228 176.300 -0.106 0.000 1.140 14 R CA 1.767 57.792 56.100 -0.125 0.000 0.928 14 R CB -0.178 30.040 30.300 -0.136 0.000 0.834 14 R HN 0.284 nan 8.270 nan 0.000 0.429 15 N N 0.408 119.051 118.700 -0.094 0.000 2.247 15 N HA -0.209 4.531 4.740 0.000 0.000 0.189 15 N C 1.355 176.812 175.510 -0.089 0.000 1.009 15 N CA 1.691 54.690 53.050 -0.086 0.000 0.872 15 N CB -0.228 38.215 38.487 -0.072 0.000 0.980 15 N HN 0.397 nan 8.380 nan 0.000 0.436 16 A N 0.039 122.812 122.820 -0.078 0.000 1.997 16 A HA -0.003 4.317 4.320 0.000 0.000 0.212 16 A C 2.249 179.804 177.584 -0.048 0.000 1.178 16 A CA 1.348 53.347 52.037 -0.063 0.000 0.698 16 A CB -0.781 18.193 19.000 -0.043 0.000 0.842 16 A HN 0.432 nan 8.150 nan 0.000 0.458 17 T N -1.938 112.601 114.554 -0.025 0.000 2.849 17 T HA -0.156 4.194 4.350 0.000 0.000 0.270 17 T C 1.715 176.282 174.700 -0.221 0.000 1.066 17 T CA 1.497 63.642 62.100 0.076 0.000 1.130 17 T CB -0.315 68.574 68.868 0.035 0.000 0.864 17 T HN 0.231 nan 8.240 nan 0.000 0.481 18 R N 1.282 121.628 120.500 -0.256 0.000 2.339 18 R HA 0.191 4.531 4.340 0.000 0.000 0.199 18 R C 1.683 177.722 176.300 -0.436 0.000 1.018 18 R CA 0.489 56.375 56.100 -0.356 0.000 1.036 18 R CB -0.402 29.785 30.300 -0.189 0.000 0.899 18 R HN 0.628 nan 8.270 nan 0.000 0.473 19 V N -4.269 115.415 119.914 -0.383 0.000 2.991 19 V HA 0.247 4.367 4.120 0.000 0.000 0.355 19 V C -0.514 175.434 176.094 -0.243 0.000 1.384 19 V CA -0.814 61.319 62.300 -0.279 0.000 1.171 19 V CB -0.652 31.098 31.823 -0.121 0.000 1.190 19 V HN 0.339 nan 8.190 nan 0.000 0.540 20 Y N -0.935 119.259 120.300 -0.177 0.000 4.396 20 Y HA -0.286 4.264 4.550 0.000 0.000 0.216 20 Y C 1.248 176.992 175.900 -0.259 0.000 1.080 20 Y CA 1.314 59.119 58.100 -0.491 0.000 1.811 20 Y CB -2.144 35.985 38.460 -0.551 0.000 1.591 20 Y HN 0.617 nan 8.280 nan 0.000 0.626 21 K N 1.299 121.694 120.400 -0.008 0.000 2.561 21 K HA -0.085 4.235 4.320 0.000 0.000 0.280 21 K C 1.397 178.094 176.600 0.161 0.000 0.975 21 K CA 0.828 57.145 56.287 0.050 0.000 1.024 21 K CB 0.440 32.949 32.500 0.015 0.000 0.883 21 K HN 0.453 nan 8.250 nan 0.000 0.496 22 E N 1.596 121.873 120.200 0.128 0.000 2.046 22 E HA -0.108 4.242 4.350 0.000 0.000 0.190 22 E C -0.187 176.484 176.600 0.119 0.000 0.982 22 E CA 1.227 57.736 56.400 0.182 0.000 0.800 22 E CB 0.229 30.005 29.700 0.126 0.000 0.756 22 E HN 0.634 nan 8.360 nan 0.000 0.449 23 S N -2.014 113.678 115.700 -0.013 0.000 2.720 23 S HA 0.638 5.108 4.470 0.000 0.000 0.287 23 S C -0.543 173.945 174.600 -0.187 0.000 1.168 23 S CA -0.423 57.656 58.200 -0.201 0.000 0.832 23 S CB 2.033 64.930 63.200 -0.504 0.000 1.166 23 S HN 0.059 nan 8.310 nan 0.000 0.493 24 T N 0.140 114.543 114.554 -0.251 0.000 2.977 24 T HA 0.475 4.825 4.350 0.000 0.000 0.345 24 T C -2.362 172.224 174.700 -0.191 0.000 1.562 24 T CA -0.501 61.490 62.100 -0.181 0.000 1.090 24 T CB 1.341 70.136 68.868 -0.121 0.000 1.383 24 T HN 0.685 nan 8.240 nan 0.000 0.484 25 D N 1.055 121.337 120.400 -0.196 0.000 2.340 25 D HA 0.668 5.308 4.640 0.000 0.000 0.251 25 D C -0.505 175.714 176.300 -0.135 0.000 1.080 25 D CA -0.076 53.797 54.000 -0.212 0.000 0.971 25 D CB 1.817 42.363 40.800 -0.423 0.000 1.137 25 D HN 0.467 nan 8.370 nan 0.000 0.475 26 V N 0.209 120.129 119.914 0.009 0.000 2.924 26 V HA 0.422 4.542 4.120 0.000 0.000 0.300 26 V C -2.911 173.428 176.094 0.409 0.000 1.227 26 V CA -2.171 60.222 62.300 0.156 0.000 0.954 26 V CB 2.313 34.167 31.823 0.052 0.000 1.055 26 V HN 0.320 nan 8.190 nan 0.000 0.429 27 P HA 0.121 nan 4.420 nan 0.000 0.265 27 P C -0.515 176.810 177.300 0.042 0.000 1.167 27 P CA 0.975 64.148 63.100 0.122 0.000 0.760 27 P CB 0.324 32.069 31.700 0.076 0.000 0.783 28 A N 2.838 125.608 122.820 -0.082 0.000 2.310 28 A HA 0.646 4.966 4.320 0.000 0.000 0.299 28 A C -0.024 177.547 177.584 -0.022 0.000 1.147 28 A CA 0.074 52.096 52.037 -0.025 0.000 0.818 28 A CB 0.366 19.347 19.000 -0.031 0.000 1.096 28 A HN 0.545 nan 8.150 nan 0.000 0.495 29 S N 1.202 116.906 115.700 0.007 0.000 2.535 29 S HA 0.469 4.939 4.470 0.000 0.000 0.272 29 S C 0.359 174.983 174.600 0.041 0.000 1.149 29 S CA -0.694 57.527 58.200 0.035 0.000 0.888 29 S CB 1.461 64.713 63.200 0.086 0.000 1.110 29 S HN 0.776 nan 8.310 nan 0.000 0.463 30 R N 0.054 120.589 120.500 0.059 0.000 2.091 30 R HA -0.042 4.298 4.340 0.000 0.000 0.238 30 R C 1.855 178.202 176.300 0.079 0.000 1.136 30 R CA 1.899 58.032 56.100 0.056 0.000 0.959 30 R CB -0.438 29.900 30.300 0.065 0.000 0.856 30 R HN 0.704 nan 8.270 nan 0.000 0.437 31 F N 1.617 121.543 119.950 -0.041 0.000 2.095 31 F HA -0.191 4.336 4.527 0.000 0.000 0.298 31 F C 1.807 177.567 175.800 -0.066 0.000 1.104 31 F CA 1.679 59.653 58.000 -0.044 0.000 1.232 31 F CB -0.140 38.841 39.000 -0.031 0.000 0.987 31 F HN -0.108 nan 8.300 nan 0.000 0.475 32 K N 0.170 120.486 120.400 -0.140 0.000 2.020 32 K HA -0.284 4.036 4.320 0.000 0.000 0.212 32 K C 2.063 178.470 176.600 -0.321 0.000 1.050 32 K CA 1.986 58.116 56.287 -0.262 0.000 0.929 32 K CB -0.558 31.878 32.500 -0.106 0.000 0.714 32 K HN 0.333 nan 8.250 nan 0.000 0.443 33 E N 0.479 120.516 120.200 -0.271 0.000 2.279 33 E HA -0.262 4.088 4.350 0.000 0.000 0.205 33 E C 1.859 178.171 176.600 -0.480 0.000 1.028 33 E CA 1.324 57.457 56.400 -0.445 0.000 0.830 33 E CB 0.179 29.725 29.700 -0.257 0.000 0.736 33 E HN 0.227 nan 8.360 nan 0.000 0.478 34 E N 0.025 120.033 120.200 -0.320 0.000 2.016 34 E HA -0.164 4.186 4.350 0.000 0.000 0.190 34 E C 2.197 178.641 176.600 -0.260 0.000 0.985 34 E CA 0.644 56.892 56.400 -0.253 0.000 0.802 34 E CB -0.186 29.398 29.700 -0.193 0.000 0.762 34 E HN 0.308 nan 8.360 nan 0.000 0.448 35 I N 1.711 122.078 120.570 -0.339 0.000 2.087 35 I HA -0.320 3.850 4.170 0.000 0.000 0.240 35 I C 2.719 178.740 176.117 -0.160 0.000 1.054 35 I CA 1.265 62.413 61.300 -0.253 0.000 1.311 35 I CB -1.686 36.138 38.000 -0.292 0.000 1.024 35 I HN 0.112 nan 8.210 nan 0.000 0.402 36 L N 0.062 121.161 121.223 -0.206 0.000 1.991 36 L HA -0.301 4.039 4.340 0.000 0.000 0.221 36 L C 2.843 179.694 176.870 -0.032 0.000 1.079 36 L CA 1.966 56.720 54.840 -0.143 0.000 0.778 36 L CB -0.890 40.983 42.059 -0.310 0.000 0.893 36 L HN 0.301 nan 8.230 nan 0.000 0.437 37 R N 0.377 120.793 120.500 -0.140 0.000 2.178 37 R HA -0.244 4.096 4.340 0.000 0.000 0.257 37 R C 2.118 178.476 176.300 0.096 0.000 1.163 37 R CA 2.062 58.224 56.100 0.103 0.000 0.981 37 R CB -0.321 30.000 30.300 0.035 0.000 0.878 37 R HN 0.439 nan 8.270 nan 0.000 0.454 38 I N -0.019 120.571 120.570 0.032 0.000 2.494 38 I HA -0.204 3.966 4.170 0.000 0.000 0.250 38 I C 1.937 178.108 176.117 0.091 0.000 1.112 38 I CA 0.185 61.515 61.300 0.051 0.000 1.438 38 I CB -0.175 37.843 38.000 0.031 0.000 1.111 38 I HN 0.137 nan 8.210 nan 0.000 0.431 39 L N 1.111 122.402 121.223 0.113 0.000 2.079 39 L HA -0.181 4.159 4.340 0.000 0.000 0.210 39 L C 2.845 179.812 176.870 0.162 0.000 1.081 39 L CA 2.105 57.073 54.840 0.214 0.000 0.752 39 L CB -1.832 40.334 42.059 0.179 0.000 0.896 39 L HN 0.222 nan 8.230 nan 0.000 0.433 40 A N 0.079 122.977 122.820 0.129 0.000 1.845 40 A HA -0.240 4.080 4.320 0.000 0.000 0.215 40 A C 2.437 180.050 177.584 0.049 0.000 1.195 40 A CA 1.728 53.828 52.037 0.105 0.000 0.616 40 A CB -0.654 18.435 19.000 0.149 0.000 0.832 40 A HN 0.397 nan 8.150 nan 0.000 0.443 41 R N -0.535 119.997 120.500 0.053 0.000 2.341 41 R HA -0.094 4.246 4.340 0.000 0.000 0.213 41 R C 0.332 176.622 176.300 -0.018 0.000 1.082 41 R CA 1.365 57.476 56.100 0.019 0.000 1.017 41 R CB -0.111 30.209 30.300 0.034 0.000 0.860 41 R HN 0.382 nan 8.270 nan 0.000 0.473 42 E N -0.562 119.618 120.200 -0.035 0.000 2.481 42 E HA 0.113 4.463 4.350 0.000 0.000 0.198 42 E C 0.882 177.288 176.600 -0.324 0.000 1.027 42 E CA 0.551 56.865 56.400 -0.144 0.000 0.900 42 E CB 0.953 30.585 29.700 -0.114 0.000 0.993 42 E HN 0.581 nan 8.360 nan 0.000 0.482 43 G N 0.785 109.460 108.800 -0.208 0.000 2.217 43 G HA2 -0.315 3.645 3.960 0.000 0.000 0.246 43 G HA3 -0.315 3.645 3.960 0.000 0.000 0.246 43 G C 0.849 175.629 174.900 -0.202 0.000 0.990 43 G CA 0.244 45.212 45.100 -0.221 0.000 0.627 43 G HN 0.269 nan 8.290 nan 0.000 0.522 44 F N 1.343 121.303 119.950 0.017 0.000 2.293 44 F HA 0.306 4.833 4.527 0.000 0.000 0.300 44 F C 1.836 177.616 175.800 -0.033 0.000 1.086 44 F CA 1.176 59.174 58.000 -0.003 0.000 1.375 44 F CB -0.088 38.914 39.000 0.004 0.000 1.045 44 F HN 0.566 nan 8.300 nan 0.000 0.516 45 I N -4.120 116.534 120.570 0.139 0.000 3.191 45 I HA 0.360 4.530 4.170 0.000 0.000 0.313 45 I C 0.369 176.522 176.117 0.061 0.000 1.193 45 I CA -0.993 60.355 61.300 0.081 0.000 0.968 45 I CB 2.169 40.226 38.000 0.094 0.000 1.262 45 I HN -0.332 nan 8.210 nan 0.000 0.456 46 K N 1.890 122.327 120.400 0.062 0.000 2.487 46 K HA 0.442 4.762 4.320 0.000 0.000 0.192 46 K C 0.531 177.164 176.600 0.054 0.000 1.027 46 K CA 0.534 56.849 56.287 0.047 0.000 1.054 46 K CB 0.083 32.608 32.500 0.041 0.000 0.824 46 K HN 0.971 nan 8.250 nan 0.000 0.510 47 G N 0.864 109.741 108.800 0.128 0.000 2.381 47 G HA2 -0.088 3.872 3.960 0.000 0.000 0.672 47 G HA3 -0.088 3.872 3.960 0.000 0.000 0.672 47 G C -1.463 173.601 174.900 0.273 0.000 1.324 47 G CA -0.898 44.284 45.100 0.137 0.000 0.975 47 G HN 0.193 nan 8.290 nan 0.000 0.593 48 Y N -0.915 119.466 120.300 0.136 0.000 2.659 48 Y HA 0.923 5.473 4.550 0.000 0.000 0.333 48 Y C -0.092 175.899 175.900 0.151 0.000 1.064 48 Y CA -0.393 57.802 58.100 0.158 0.000 1.141 48 Y CB 1.999 40.507 38.460 0.081 0.000 1.316 48 Y HN 1.128 nan 8.280 nan 0.000 0.509 49 E N 0.211 120.577 120.200 0.277 0.000 2.431 49 E HA 0.333 4.683 4.350 0.000 0.000 0.287 49 E C -1.870 174.862 176.600 0.219 0.000 1.032 49 E CA -1.082 55.383 56.400 0.109 0.000 0.839 49 E CB 1.182 30.930 29.700 0.079 0.000 1.218 49 E HN 0.772 nan 8.360 nan 0.000 0.424 50 R N 1.598 122.203 120.500 0.176 0.000 2.401 50 R HA 0.353 4.693 4.340 0.000 0.000 0.299 50 R C 0.392 176.772 176.300 0.133 0.000 1.064 50 R CA 0.208 56.405 56.100 0.163 0.000 1.000 50 R CB 0.953 31.327 30.300 0.124 0.000 0.973 50 R HN 0.497 nan 8.270 nan 0.000 0.438 51 V N -0.911 119.091 119.914 0.146 0.000 3.204 51 V HA 0.680 4.800 4.120 0.000 0.000 0.308 51 V C -0.840 175.338 176.094 0.141 0.000 1.324 51 V CA -0.744 61.634 62.300 0.131 0.000 1.042 51 V CB 2.253 34.153 31.823 0.128 0.000 1.167 51 V HN 0.724 nan 8.190 nan 0.000 0.478 52 D N -1.961 118.523 120.400 0.139 0.000 2.654 52 D HA 0.704 5.344 4.640 0.000 0.000 0.231 52 D C -1.933 174.468 176.300 0.168 0.000 1.239 52 D CA -0.219 53.877 54.000 0.159 0.000 0.790 52 D CB 2.441 43.299 40.800 0.097 0.000 1.480 52 D HN 0.689 nan 8.370 nan 0.000 0.442 53 V N 2.651 122.708 119.914 0.239 0.000 2.655 53 V HA 0.335 4.455 4.120 0.000 0.000 0.301 53 V C -0.712 175.481 176.094 0.165 0.000 1.082 53 V CA -0.713 61.703 62.300 0.194 0.000 0.899 53 V CB 1.695 33.676 31.823 0.263 0.000 1.014 53 V HN 0.882 nan 8.190 nan 0.000 0.429 54 D N 3.503 123.961 120.400 0.095 0.000 3.017 54 D HA -0.134 4.506 4.640 0.000 0.000 0.220 54 D C 1.389 177.718 176.300 0.048 0.000 1.141 54 D CA 2.201 56.241 54.000 0.067 0.000 0.848 54 D CB -1.145 39.698 40.800 0.073 0.000 1.102 54 D HN 1.546 nan 8.370 nan 0.000 0.427 55 G N -0.610 108.219 108.800 0.048 0.000 2.302 55 G HA2 -0.428 3.532 3.960 0.000 0.000 0.263 55 G HA3 -0.428 3.532 3.960 0.000 0.000 0.263 55 G C 0.301 175.208 174.900 0.013 0.000 0.995 55 G CA 0.785 45.903 45.100 0.029 0.000 0.622 55 G HN 0.466 nan 8.290 nan 0.000 0.538 56 K N 2.595 122.999 120.400 0.006 0.000 2.267 56 K HA 0.380 4.700 4.320 0.000 0.000 0.282 56 K C -2.145 174.383 176.600 -0.118 0.000 1.078 56 K CA -1.624 54.622 56.287 -0.068 0.000 0.903 56 K CB 1.471 33.910 32.500 -0.101 0.000 1.111 56 K HN 0.205 nan 8.250 nan 0.000 0.475 57 P HA -0.153 nan 4.420 nan 0.000 0.264 57 P C -1.076 176.106 177.300 -0.197 0.000 1.173 57 P CA 0.830 63.885 63.100 -0.074 0.000 0.761 57 P CB 0.341 32.008 31.700 -0.055 0.000 0.794 58 Y N 0.215 120.533 120.300 0.031 0.000 2.624 58 Y HA 0.416 4.966 4.550 0.000 0.000 0.334 58 Y C -0.050 175.877 175.900 0.044 0.000 1.155 58 Y CA -1.171 56.945 58.100 0.026 0.000 1.046 58 Y CB 1.838 40.307 38.460 0.016 0.000 1.316 58 Y HN 0.097 nan 8.280 nan 0.000 0.457 59 L N 2.568 123.955 121.223 0.273 0.000 2.329 59 L HA 0.629 4.969 4.340 0.000 0.000 0.279 59 L C -0.569 176.382 176.870 0.134 0.000 1.014 59 L CA -0.871 54.085 54.840 0.194 0.000 0.814 59 L CB 2.010 44.150 42.059 0.134 0.000 1.257 59 L HN 0.500 nan 8.230 nan 0.000 0.424 60 R N 2.385 122.961 120.500 0.127 0.000 2.265 60 R HA 0.527 4.867 4.340 0.000 0.000 0.328 60 R C -1.290 174.992 176.300 -0.031 0.000 0.969 60 R CA -0.519 55.568 56.100 -0.022 0.000 0.832 60 R CB 1.358 31.616 30.300 -0.070 0.000 1.139 60 R HN 0.455 nan 8.270 nan 0.000 0.457 61 V N 5.930 125.773 119.914 -0.119 0.000 2.461 61 V HA 0.187 4.307 4.120 0.000 0.000 0.275 61 V C -0.522 175.419 176.094 -0.254 0.000 1.047 61 V CA -0.403 61.859 62.300 -0.063 0.000 0.955 61 V CB 0.596 32.394 31.823 -0.041 0.000 0.988 61 V HN 0.636 nan 8.190 nan 0.000 0.471 62 Y N 4.728 125.046 120.300 0.031 0.000 2.350 62 Y HA 0.387 4.937 4.550 0.000 0.000 0.340 62 Y C 0.441 176.327 175.900 -0.024 0.000 1.006 62 Y CA -0.669 57.437 58.100 0.010 0.000 1.166 62 Y CB 0.742 39.208 38.460 0.009 0.000 1.168 62 Y HN 0.371 nan 8.280 nan 0.000 0.502 63 L N 3.498 124.737 121.223 0.026 0.000 2.479 63 L HA 0.378 4.718 4.340 0.000 0.000 0.248 63 L C 0.037 176.814 176.870 -0.156 0.000 1.205 63 L CA -0.390 54.362 54.840 -0.147 0.000 0.817 63 L CB 0.960 42.835 42.059 -0.307 0.000 1.162 63 L HN 0.605 nan 8.230 nan 0.000 0.486 64 K N 0.328 120.496 120.400 -0.387 0.000 2.501 64 K HA 0.510 4.830 4.320 0.000 0.000 0.252 64 K C -1.917 174.397 176.600 -0.478 0.000 0.934 64 K CA -0.470 55.656 56.287 -0.268 0.000 0.797 64 K CB 1.917 34.364 32.500 -0.089 0.000 1.270 64 K HN 0.346 nan 8.250 nan 0.000 0.431 65 Y N -0.338 120.008 120.300 0.076 0.000 2.638 65 Y HA 0.499 5.049 4.550 0.000 0.000 0.339 65 Y C 0.662 176.589 175.900 0.045 0.000 1.084 65 Y CA -0.936 57.212 58.100 0.079 0.000 1.068 65 Y CB 1.716 40.257 38.460 0.135 0.000 1.294 65 Y HN 0.688 nan 8.280 nan 0.000 0.480 66 G N 0.783 109.709 108.800 0.210 0.000 2.528 66 G HA2 0.511 4.471 3.960 0.000 0.000 0.289 66 G HA3 0.511 4.471 3.960 0.000 0.000 0.289 66 G C -2.641 172.301 174.900 0.069 0.000 1.192 66 G CA -1.631 43.537 45.100 0.113 0.000 0.921 66 G HN 0.395 nan 8.290 nan 0.000 0.512 67 P HA 0.074 nan 4.420 nan 0.000 0.266 67 P C 0.206 177.494 177.300 -0.020 0.000 1.195 67 P CA -0.254 62.852 63.100 0.010 0.000 0.768 67 P CB 1.056 32.765 31.700 0.015 0.000 0.838 68 R N 2.444 122.913 120.500 -0.050 0.000 2.944 68 R HA 0.109 4.449 4.340 0.000 0.000 0.279 68 R C 0.330 176.600 176.300 -0.050 0.000 1.048 68 R CA 0.300 56.352 56.100 -0.081 0.000 1.196 68 R CB 0.390 30.640 30.300 -0.085 0.000 1.134 68 R HN 0.540 nan 8.270 nan 0.000 0.525 69 R N 0.778 121.246 120.500 -0.052 0.000 2.740 69 R HA 0.251 4.591 4.340 0.000 0.000 0.273 69 R C -1.102 175.183 176.300 -0.024 0.000 0.998 69 R CA -1.122 54.961 56.100 -0.027 0.000 0.900 69 R CB 1.628 31.917 30.300 -0.019 0.000 1.223 69 R HN 0.485 nan 8.270 nan 0.000 0.466 70 Q N 0.725 120.517 119.800 -0.012 0.000 2.230 70 Q HA 0.610 4.950 4.340 0.000 0.000 0.248 70 Q C 0.558 176.554 176.000 -0.006 0.000 0.915 70 Q CA -0.067 55.730 55.803 -0.010 0.000 0.900 70 Q CB 1.773 30.508 28.738 -0.005 0.000 1.229 70 Q HN 0.902 nan 8.270 nan 0.000 0.439 71 G N 1.878 110.674 108.800 -0.006 0.000 2.384 71 G HA2 -0.030 3.930 3.960 0.000 0.000 0.668 71 G HA3 -0.030 3.930 3.960 0.000 0.000 0.668 71 G C -2.851 172.046 174.900 -0.005 0.000 1.280 71 G CA -1.145 43.953 45.100 -0.003 0.000 0.992 71 G HN 0.466 nan 8.290 nan 0.000 0.512 72 P HA 0.493 nan 4.420 nan 0.000 0.276 72 P C -0.228 177.070 177.300 -0.002 0.000 1.261 72 P CA 0.851 63.950 63.100 -0.002 0.000 0.800 72 P CB 0.500 32.201 31.700 0.002 0.000 1.066 73 D N 0.187 120.585 120.400 -0.003 0.000 3.082 73 D HA -0.113 4.527 4.640 0.000 0.000 0.234 73 D C -1.417 174.873 176.300 -0.017 0.000 1.159 73 D CA 0.288 54.287 54.000 -0.001 0.000 0.875 73 D CB -0.475 40.334 40.800 0.015 0.000 0.946 73 D HN 0.225 nan 8.370 nan 0.000 0.411 74 P HA -0.074 nan 4.420 nan 0.000 0.235 74 P C 0.125 177.355 177.300 -0.117 0.000 1.177 74 P CA -0.011 63.051 63.100 -0.064 0.000 0.785 74 P CB 0.168 31.830 31.700 -0.063 0.000 0.885 75 R N 2.275 122.680 120.500 -0.158 0.000 3.411 75 R HA -0.074 4.266 4.340 0.000 0.000 0.241 75 R C -1.601 174.504 176.300 -0.325 0.000 0.689 75 R CA -0.374 55.527 56.100 -0.331 0.000 1.022 75 R CB -0.955 29.265 30.300 -0.132 0.000 0.958 75 R HN 0.351 nan 8.270 nan 0.000 0.361 76 P HA -0.154 nan 4.420 nan 0.000 0.271 76 P C -0.391 176.906 177.300 -0.005 0.000 1.228 76 P CA 0.245 63.216 63.100 -0.216 0.000 0.797 76 P CB 0.572 32.120 31.700 -0.253 0.000 0.914 77 E N 0.252 120.500 120.200 0.081 0.000 2.283 77 E HA 0.082 4.432 4.350 0.000 0.000 0.271 77 E C -0.169 176.525 176.600 0.156 0.000 1.031 77 E CA -0.624 55.855 56.400 0.131 0.000 0.868 77 E CB 0.629 30.398 29.700 0.115 0.000 1.094 77 E HN 0.283 nan 8.360 nan 0.000 0.401 78 Q N 1.763 121.602 119.800 0.065 0.000 2.354 78 Q HA 0.086 4.426 4.340 0.000 0.000 0.244 78 Q C 0.717 176.550 176.000 -0.279 0.000 0.969 78 Q CA -0.041 55.750 55.803 -0.020 0.000 0.885 78 Q CB 1.866 30.564 28.738 -0.066 0.000 1.241 78 Q HN 0.490 nan 8.270 nan 0.000 0.461 79 V N 1.818 121.652 119.914 -0.134 0.000 2.649 79 V HA -0.044 4.076 4.120 0.000 0.000 0.248 79 V C 0.911 177.009 176.094 0.006 0.000 1.054 79 V CA 1.029 63.299 62.300 -0.049 0.000 1.073 79 V CB 0.189 32.043 31.823 0.051 0.000 0.699 79 V HN 0.552 nan 8.190 nan 0.000 0.463 80 I N 0.007 120.513 120.570 -0.107 0.000 2.395 80 I HA 0.249 4.419 4.170 0.000 0.000 0.282 80 I C 1.076 177.095 176.117 -0.163 0.000 1.107 80 I CA -0.156 61.053 61.300 -0.152 0.000 1.210 80 I CB 0.565 38.450 38.000 -0.191 0.000 1.456 80 I HN 0.219 nan 8.210 nan 0.000 0.504 81 H N 1.373 120.398 119.070 -0.075 0.000 2.389 81 H HA -0.026 4.530 4.556 0.000 0.000 0.299 81 H C 0.366 175.518 175.328 -0.294 0.000 1.081 81 H CA 1.159 57.144 56.048 -0.106 0.000 1.345 81 H CB -0.060 29.716 29.762 0.024 0.000 1.393 81 H HN 0.572 nan 8.280 nan 0.000 0.520 82 H N -1.224 117.547 119.070 -0.498 0.000 3.026 82 H HA 0.442 4.998 4.556 0.000 0.000 0.352 82 H C -1.929 173.052 175.328 -0.578 0.000 1.090 82 H CA -1.166 54.445 56.048 -0.729 0.000 1.268 82 H CB 1.175 29.965 29.762 -1.620 0.000 1.816 82 H HN 0.098 nan 8.280 nan 0.000 0.518 83 I N 4.565 124.629 120.570 -0.845 0.000 2.610 83 I HA 0.532 4.702 4.170 0.000 0.000 0.289 83 I C -1.773 173.997 176.117 -0.578 0.000 1.163 83 I CA -0.190 60.748 61.300 -0.604 0.000 1.044 83 I CB 1.201 38.969 38.000 -0.387 0.000 1.251 83 I HN 0.756 nan 8.210 nan 0.000 0.424 84 R N 5.840 126.080 120.500 -0.433 0.000 2.561 84 R HA 0.508 4.848 4.340 0.000 0.000 0.266 84 R C -1.409 174.804 176.300 -0.145 0.000 1.091 84 R CA -0.899 55.028 56.100 -0.289 0.000 0.927 84 R CB 1.479 31.593 30.300 -0.310 0.000 1.240 84 R HN 0.732 nan 8.270 nan 0.000 0.449 85 R N 4.782 125.220 120.500 -0.103 0.000 2.347 85 R HA 0.170 4.510 4.340 0.000 0.000 0.304 85 R C 0.722 176.998 176.300 -0.040 0.000 1.072 85 R CA -0.249 55.814 56.100 -0.062 0.000 0.980 85 R CB 0.549 30.819 30.300 -0.050 0.000 0.986 85 R HN 0.592 nan 8.270 nan 0.000 0.448 86 I N 1.402 121.954 120.570 -0.030 0.000 2.405 86 I HA -0.034 4.136 4.170 0.000 0.000 0.236 86 I C 0.906 176.999 176.117 -0.039 0.000 1.071 86 I CA 0.818 62.105 61.300 -0.022 0.000 1.398 86 I CB -0.882 37.109 38.000 -0.014 0.000 1.162 86 I HN 0.519 nan 8.210 nan 0.000 0.432 87 S N 1.761 117.427 115.700 -0.056 0.000 2.523 87 S HA 0.280 4.751 4.470 0.000 0.000 0.275 87 S C -0.239 174.327 174.600 -0.057 0.000 1.281 87 S CA -0.368 57.780 58.200 -0.086 0.000 1.050 87 S CB 0.225 63.341 63.200 -0.140 0.000 0.937 87 S HN 0.187 nan 8.310 nan 0.000 0.492 88 K N 4.637 125.005 120.400 -0.053 0.000 2.395 88 K HA 0.481 4.801 4.320 0.000 0.000 0.245 88 K C -2.113 174.468 176.600 -0.032 0.000 1.017 88 K CA -2.243 54.023 56.287 -0.034 0.000 0.852 88 K CB 0.949 33.434 32.500 -0.025 0.000 1.311 88 K HN 0.224 nan 8.250 nan 0.000 0.452 89 P HA -0.157 nan 4.420 nan 0.000 0.225 89 P C 0.958 178.252 177.300 -0.010 0.000 1.148 89 P CA 1.169 64.260 63.100 -0.015 0.000 0.779 89 P CB 0.086 31.779 31.700 -0.013 0.000 0.780 90 G N 0.655 109.448 108.800 -0.012 0.000 2.434 90 G HA2 -0.179 3.781 3.960 0.000 0.000 0.214 90 G HA3 -0.179 3.781 3.960 0.000 0.000 0.214 90 G C 0.960 175.857 174.900 -0.006 0.000 1.202 90 G CA 0.135 45.230 45.100 -0.008 0.000 0.788 90 G HN 0.317 nan 8.290 nan 0.000 0.539 91 R N 0.219 120.711 120.500 -0.014 0.000 2.539 91 R HA 0.229 4.569 4.340 0.000 0.000 0.295 91 R C -0.563 175.708 176.300 -0.049 0.000 1.138 91 R CA -0.768 55.324 56.100 -0.015 0.000 0.936 91 R CB 0.996 31.290 30.300 -0.010 0.000 1.182 91 R HN 0.058 nan 8.270 nan 0.000 0.459 92 R N 1.747 122.213 120.500 -0.056 0.000 2.827 92 R HA 0.296 4.636 4.340 0.000 0.000 0.269 92 R C -0.191 175.910 176.300 -0.330 0.000 1.048 92 R CA -0.509 55.480 56.100 -0.186 0.000 1.173 92 R CB 0.386 30.621 30.300 -0.109 0.000 1.070 92 R HN 0.314 nan 8.270 nan 0.000 0.498 93 V N 2.012 121.547 119.914 -0.632 0.000 2.623 93 V HA 0.339 4.459 4.120 0.000 0.000 0.304 93 V C -1.408 174.222 176.094 -0.773 0.000 1.054 93 V CA -0.738 61.260 62.300 -0.503 0.000 0.882 93 V CB 1.436 33.124 31.823 -0.225 0.000 1.002 93 V HN 0.554 nan 8.190 nan 0.000 0.424 94 Y N 3.636 123.946 120.300 0.018 0.000 2.391 94 Y HA 0.755 5.305 4.550 0.000 0.000 0.341 94 Y C -0.049 175.862 175.900 0.018 0.000 0.965 94 Y CA -1.084 57.027 58.100 0.018 0.000 1.067 94 Y CB 2.310 40.777 38.460 0.013 0.000 1.199 94 Y HN 0.515 nan 8.280 nan 0.000 0.450 95 V N -0.252 119.760 119.914 0.163 0.000 2.876 95 V HA 1.054 5.174 4.120 0.000 0.000 0.312 95 V C 0.026 176.174 176.094 0.090 0.000 1.085 95 V CA -0.935 61.425 62.300 0.100 0.000 0.945 95 V CB 1.617 33.478 31.823 0.063 0.000 1.017 95 V HN 0.889 nan 8.190 nan 0.000 0.428 96 G N 0.475 109.314 108.800 0.066 0.000 2.477 96 G HA2 0.464 4.424 3.960 0.000 0.000 0.304 96 G HA3 0.464 4.424 3.960 0.000 0.000 0.304 96 G C 0.713 175.638 174.900 0.042 0.000 1.175 96 G CA -0.013 45.117 45.100 0.050 0.000 0.907 96 G HN 1.343 nan 8.290 nan 0.000 0.509 97 V N 0.851 120.786 119.914 0.035 0.000 2.278 97 V HA -0.253 3.867 4.120 0.000 0.000 0.251 97 V C 2.720 178.830 176.094 0.026 0.000 1.062 97 V CA 2.998 65.316 62.300 0.030 0.000 1.038 97 V CB -0.493 31.345 31.823 0.025 0.000 0.646 97 V HN 0.865 nan 8.190 nan 0.000 0.447 98 K N -0.504 119.910 120.400 0.023 0.000 2.211 98 K HA -0.128 4.192 4.320 0.000 0.000 0.203 98 K C 1.886 178.499 176.600 0.021 0.000 1.050 98 K CA 1.758 58.057 56.287 0.020 0.000 0.945 98 K CB -0.235 32.275 32.500 0.017 0.000 0.732 98 K HN 0.592 nan 8.250 nan 0.000 0.451 99 E N 1.111 121.327 120.200 0.026 0.000 2.250 99 E HA 0.092 4.442 4.350 0.000 0.000 0.192 99 E C 0.490 177.106 176.600 0.028 0.000 0.986 99 E CA -0.241 56.175 56.400 0.027 0.000 0.849 99 E CB 0.144 29.864 29.700 0.034 0.000 0.797 99 E HN 0.180 nan 8.360 nan 0.000 0.482 100 I N 3.377 123.966 120.570 0.031 0.000 3.075 100 I HA -0.134 4.036 4.170 0.000 0.000 0.320 100 I C -1.932 174.202 176.117 0.028 0.000 1.211 100 I CA -0.669 60.651 61.300 0.033 0.000 1.463 100 I CB -0.079 37.941 38.000 0.034 0.000 1.308 100 I HN -0.104 nan 8.210 nan 0.000 0.553 101 P HA 0.240 nan 4.420 nan 0.000 0.274 101 P C -1.096 176.218 177.300 0.024 0.000 1.256 101 P CA -0.379 62.737 63.100 0.027 0.000 0.795 101 P CB 0.558 32.280 31.700 0.036 0.000 1.038 102 R N 0.278 120.786 120.500 0.013 0.000 2.585 102 R HA 0.327 4.667 4.340 0.000 0.000 0.278 102 R C -1.043 175.251 176.300 -0.010 0.000 1.663 102 R CA -0.480 55.623 56.100 0.005 0.000 1.592 102 R CB -0.003 30.293 30.300 -0.007 0.000 1.200 102 R HN 0.125 nan 8.270 nan 0.000 0.611 103 V N 2.659 122.583 119.914 0.016 0.000 2.681 103 V HA -0.132 3.988 4.120 0.000 0.000 0.306 103 V C 0.923 176.950 176.094 -0.112 0.000 1.077 103 V CA 0.446 62.741 62.300 -0.008 0.000 1.224 103 V CB -0.073 31.812 31.823 0.105 0.000 0.879 103 V HN 0.705 nan 8.190 nan 0.000 0.494 104 R N 3.467 123.809 120.500 -0.263 0.000 2.788 104 R HA -0.210 4.130 4.340 0.000 0.000 0.258 104 R C 0.723 176.906 176.300 -0.195 0.000 0.895 104 R CA 0.735 56.629 56.100 -0.343 0.000 0.702 104 R CB -1.221 28.774 30.300 -0.508 0.000 1.661 104 R HN 0.787 nan 8.270 nan 0.000 0.520 105 R N 1.429 121.839 120.500 -0.150 0.000 1.746 105 R HA -0.272 4.068 4.340 0.000 0.000 0.183 105 R C 1.397 177.654 176.300 -0.071 0.000 0.558 105 R CA 2.180 58.223 56.100 -0.095 0.000 0.355 105 R CB -1.443 28.802 30.300 -0.091 0.000 1.539 105 R HN 1.094 nan 8.270 nan 0.000 0.566 106 G N -1.206 107.560 108.800 -0.057 0.000 2.345 106 G HA2 -0.352 3.609 3.960 0.000 0.000 0.218 106 G HA3 -0.352 3.609 3.960 0.000 0.000 0.218 106 G C 0.895 175.785 174.900 -0.017 0.000 1.058 106 G CA 0.110 45.192 45.100 -0.029 0.000 0.632 106 G HN 0.335 nan 8.290 nan 0.000 0.508 107 L N 1.488 122.689 121.223 -0.036 0.000 2.017 107 L HA 0.213 4.553 4.340 0.000 0.000 0.208 107 L C 2.134 179.046 176.870 0.070 0.000 1.073 107 L CA 1.380 56.221 54.840 0.000 0.000 0.745 107 L CB -0.748 41.293 42.059 -0.031 0.000 0.894 107 L HN 0.477 nan 8.230 nan 0.000 0.432 108 G N -0.609 108.224 108.800 0.054 0.000 2.420 108 G HA2 0.430 4.390 3.960 0.000 0.000 0.284 108 G HA3 0.430 4.390 3.960 0.000 0.000 0.284 108 G C -0.690 174.336 174.900 0.210 0.000 1.177 108 G CA -0.467 44.756 45.100 0.204 0.000 0.841 108 G HN 0.031 nan 8.290 nan 0.000 0.527 109 I N 0.391 121.148 120.570 0.311 0.000 2.934 109 I HA 0.662 4.832 4.170 0.000 0.000 0.315 109 I C 0.085 176.318 176.117 0.194 0.000 0.997 109 I CA -0.931 60.514 61.300 0.242 0.000 1.184 109 I CB 1.866 40.060 38.000 0.323 0.000 1.400 109 I HN 0.554 nan 8.210 nan 0.000 0.549 110 A N 7.051 129.953 122.820 0.136 0.000 2.667 110 A HA 0.434 4.754 4.320 0.000 0.000 0.291 110 A C -0.741 176.887 177.584 0.073 0.000 1.123 110 A CA -0.502 51.597 52.037 0.103 0.000 0.832 110 A CB 0.072 19.131 19.000 0.099 0.000 1.396 110 A HN 0.559 nan 8.150 nan 0.000 0.401 111 I N 2.787 123.391 120.570 0.057 0.000 2.752 111 I HA 0.367 4.537 4.170 0.000 0.000 0.287 111 I C 0.209 176.348 176.117 0.036 0.000 1.188 111 I CA 0.343 61.665 61.300 0.037 0.000 1.427 111 I CB 0.667 38.672 38.000 0.007 0.000 1.365 111 I HN 0.694 nan 8.210 nan 0.000 0.585 112 L N 2.989 124.238 121.223 0.043 0.000 2.549 112 L HA 0.529 4.869 4.340 0.000 0.000 0.259 112 L C -0.735 176.178 176.870 0.072 0.000 0.934 112 L CA -0.610 54.262 54.840 0.054 0.000 0.865 112 L CB 2.051 44.141 42.059 0.052 0.000 1.352 112 L HN 0.485 nan 8.230 nan 0.000 0.410 113 S N 1.959 117.719 115.700 0.100 0.000 2.465 113 S HA 0.735 5.205 4.470 0.000 0.000 0.279 113 S C 0.028 174.694 174.600 0.110 0.000 1.201 113 S CA 0.495 58.772 58.200 0.128 0.000 1.053 113 S CB 0.266 63.575 63.200 0.182 0.000 0.953 113 S HN 0.955 nan 8.310 nan 0.000 0.488 114 T N 0.935 115.544 114.554 0.091 0.000 2.864 114 T HA 0.442 4.792 4.350 0.000 0.000 0.289 114 T C 1.008 175.746 174.700 0.063 0.000 1.082 114 T CA -0.241 61.904 62.100 0.075 0.000 1.009 114 T CB 0.928 69.832 68.868 0.061 0.000 1.234 114 T HN 0.564 nan 8.240 nan 0.000 0.526 115 S N -0.862 114.867 115.700 0.049 0.000 2.595 115 S HA 0.097 4.567 4.470 0.000 0.000 0.235 115 S C 0.621 175.243 174.600 0.036 0.000 0.974 115 S CA 0.137 58.360 58.200 0.037 0.000 0.942 115 S CB -0.643 62.572 63.200 0.026 0.000 0.766 115 S HN 0.691 nan 8.310 nan 0.000 0.536 116 K N 1.531 121.956 120.400 0.041 0.000 3.163 116 K HA 0.460 4.780 4.320 0.000 0.000 0.186 116 K C 0.627 177.253 176.600 0.043 0.000 1.111 116 K CA 0.028 56.338 56.287 0.037 0.000 0.918 116 K CB 0.572 33.092 32.500 0.032 0.000 1.059 116 K HN 0.398 nan 8.250 nan 0.000 0.558 117 G N 0.066 108.897 108.800 0.052 0.000 2.697 117 G HA2 -0.276 3.684 3.960 0.000 0.000 0.240 117 G HA3 -0.276 3.684 3.960 0.000 0.000 0.240 117 G C -0.380 174.560 174.900 0.068 0.000 1.346 117 G CA -0.598 44.538 45.100 0.061 0.000 0.887 117 G HN 0.150 nan 8.290 nan 0.000 0.569 118 V N 0.745 120.696 119.914 0.061 0.000 2.385 118 V HA 0.654 4.774 4.120 0.000 0.000 0.269 118 V C 0.896 177.009 176.094 0.032 0.000 1.043 118 V CA -0.077 62.252 62.300 0.048 0.000 0.906 118 V CB 0.342 32.170 31.823 0.007 0.000 0.995 118 V HN 0.729 nan 8.190 nan 0.000 0.467 119 L N 3.469 124.714 121.223 0.038 0.000 2.250 119 L HA 0.813 5.153 4.340 0.000 0.000 0.252 119 L C 0.381 177.275 176.870 0.040 0.000 1.054 119 L CA -0.729 54.133 54.840 0.036 0.000 0.856 119 L CB 2.417 44.499 42.059 0.038 0.000 1.443 119 L HN 0.674 nan 8.230 nan 0.000 0.427 120 T N -4.093 110.488 114.554 0.044 0.000 2.937 120 T HA 0.214 4.564 4.350 0.000 0.000 0.283 120 T C 0.615 175.345 174.700 0.051 0.000 1.012 120 T CA -0.247 61.886 62.100 0.054 0.000 0.997 120 T CB 1.324 70.231 68.868 0.065 0.000 1.136 120 T HN 0.766 nan 8.240 nan 0.000 0.551 121 D N 1.180 121.614 120.400 0.056 0.000 2.212 121 D HA -0.263 4.377 4.640 0.000 0.000 0.197 121 D C 1.884 178.208 176.300 0.040 0.000 1.004 121 D CA 1.200 55.228 54.000 0.048 0.000 0.864 121 D CB -0.601 40.229 40.800 0.050 0.000 1.027 121 D HN 0.583 nan 8.370 nan 0.000 0.455 122 R N 0.984 121.507 120.500 0.038 0.000 2.133 122 R HA -0.222 4.118 4.340 0.000 0.000 0.245 122 R C 2.554 178.871 176.300 0.028 0.000 1.137 122 R CA 2.060 58.178 56.100 0.030 0.000 0.947 122 R CB -0.420 29.897 30.300 0.028 0.000 0.865 122 R HN 0.469 nan 8.270 nan 0.000 0.437 123 E N -0.513 119.706 120.200 0.031 0.000 2.019 123 E HA -0.239 4.111 4.350 0.000 0.000 0.208 123 E C 1.781 178.398 176.600 0.028 0.000 1.030 123 E CA 1.847 58.264 56.400 0.028 0.000 0.856 123 E CB -0.210 29.509 29.700 0.031 0.000 0.781 123 E HN 0.440 nan 8.360 nan 0.000 0.471 124 A N 0.530 123.370 122.820 0.032 0.000 2.172 124 A HA -0.131 4.189 4.320 0.000 0.000 0.216 124 A C 1.944 179.546 177.584 0.030 0.000 1.154 124 A CA 0.929 52.986 52.037 0.032 0.000 0.701 124 A CB -0.345 18.678 19.000 0.039 0.000 0.789 124 A HN 0.115 nan 8.150 nan 0.000 0.465 125 R N -0.105 120.412 120.500 0.028 0.000 2.119 125 R HA -0.034 4.307 4.340 0.000 0.000 0.222 125 R C 2.109 178.421 176.300 0.021 0.000 1.088 125 R CA 1.396 57.511 56.100 0.025 0.000 0.984 125 R CB -0.140 30.174 30.300 0.024 0.000 0.884 125 R HN 0.536 nan 8.270 nan 0.000 0.447 126 K N 0.079 120.492 120.400 0.020 0.000 2.228 126 K HA -0.024 4.296 4.320 0.000 0.000 0.202 126 K C 1.398 178.008 176.600 0.017 0.000 1.051 126 K CA 0.587 56.885 56.287 0.017 0.000 0.960 126 K CB 0.291 32.801 32.500 0.016 0.000 0.743 126 K HN 0.135 nan 8.250 nan 0.000 0.458 127 L N 0.475 121.710 121.223 0.019 0.000 2.509 127 L HA 0.152 4.492 4.340 0.000 0.000 0.222 127 L C 0.887 177.768 176.870 0.018 0.000 1.123 127 L CA 1.355 56.207 54.840 0.019 0.000 0.856 127 L CB -0.546 41.526 42.059 0.021 0.000 0.985 127 L HN 0.538 nan 8.230 nan 0.000 0.456 128 G N 1.252 110.064 108.800 0.020 0.000 2.291 128 G HA2 -0.159 3.801 3.960 0.000 0.000 0.271 128 G HA3 -0.159 3.801 3.960 0.000 0.000 0.271 128 G C 0.012 174.925 174.900 0.021 0.000 1.099 128 G CA 0.388 45.500 45.100 0.019 0.000 0.919 128 G HN 0.373 nan 8.290 nan 0.000 0.496 129 V N -2.416 117.513 119.914 0.026 0.000 3.078 129 V HA 1.077 5.197 4.120 0.000 0.000 0.311 129 V C 0.397 176.514 176.094 0.039 0.000 1.138 129 V CA 0.115 62.433 62.300 0.031 0.000 1.007 129 V CB 2.137 33.979 31.823 0.032 0.000 1.045 129 V HN 1.598 nan 8.190 nan 0.000 0.432 130 G N -0.265 108.562 108.800 0.045 0.000 2.818 130 G HA2 0.989 4.949 3.960 0.000 0.000 0.286 130 G HA3 0.989 4.949 3.960 0.000 0.000 0.286 130 G C -0.270 174.677 174.900 0.078 0.000 1.364 130 G CA -0.337 44.799 45.100 0.059 0.000 0.938 130 G HN 1.863 nan 8.290 nan 0.000 0.490 131 G N -1.398 107.467 108.800 0.108 0.000 2.364 131 G HA2 0.432 4.392 3.960 0.000 0.000 0.286 131 G HA3 0.432 4.392 3.960 0.000 0.000 0.286 131 G C -1.338 173.684 174.900 0.204 0.000 1.241 131 G CA -0.438 44.755 45.100 0.154 0.000 0.887 131 G HN 0.714 nan 8.290 nan 0.000 0.484 132 E N -0.018 120.299 120.200 0.195 0.000 2.316 132 E HA 0.409 4.759 4.350 0.000 0.000 0.275 132 E C -0.509 176.093 176.600 0.003 0.000 1.029 132 E CA -0.468 55.959 56.400 0.045 0.000 0.871 132 E CB 0.955 30.688 29.700 0.055 0.000 1.022 132 E HN 0.411 nan 8.360 nan 0.000 0.418 133 L N 6.339 127.522 121.223 -0.067 0.000 2.290 133 L HA 0.107 4.447 4.340 0.000 0.000 0.284 133 L C 0.924 177.778 176.870 -0.027 0.000 1.078 133 L CA -0.638 54.188 54.840 -0.024 0.000 0.815 133 L CB 0.653 42.694 42.059 -0.030 0.000 1.162 133 L HN 0.758 nan 8.230 nan 0.000 0.435 134 I N 3.400 123.977 120.570 0.012 0.000 2.429 134 I HA 0.007 4.177 4.170 0.000 0.000 0.247 134 I C 0.971 177.085 176.117 -0.006 0.000 1.099 134 I CA 0.780 62.089 61.300 0.015 0.000 1.422 134 I CB -0.994 37.025 38.000 0.031 0.000 1.112 134 I HN 0.810 nan 8.210 nan 0.000 0.430 135 C N 0.191 119.489 119.300 -0.004 0.000 3.301 135 C HA 0.585 5.045 4.460 0.000 0.000 0.324 135 C C -1.397 173.600 174.990 0.012 0.000 1.543 135 C CA -0.808 58.201 59.018 -0.015 0.000 1.114 135 C CB 1.275 28.984 27.740 -0.053 0.000 1.760 135 C HN 0.594 nan 8.230 nan 0.000 0.402 136 E N 0.404 120.604 120.200 -0.000 0.000 2.412 136 E HA 0.773 5.123 4.350 0.000 0.000 0.279 136 E C -1.841 174.761 176.600 0.003 0.000 0.984 136 E CA -0.784 55.658 56.400 0.070 0.000 0.788 136 E CB 2.156 31.965 29.700 0.182 0.000 1.277 136 E HN 1.040 nan 8.360 nan 0.000 0.455 137 V N 1.611 121.571 119.914 0.078 0.000 2.851 137 V HA 0.637 4.757 4.120 0.000 0.000 0.307 137 V C -0.974 175.223 176.094 0.171 0.000 1.129 137 V CA -0.548 61.679 62.300 -0.123 0.000 0.932 137 V CB 1.470 33.004 31.823 -0.481 0.000 1.024 137 V HN 0.834 nan 8.190 nan 0.000 0.426 138 W N 0.000 121.253 121.300 -0.078 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.416 57.345 0.118 0.000 1.226 138 W CB 0.000 29.522 29.460 0.103 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535