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 1ouu_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLTAKDKSVV KAFWGKISGK ADVVGAEALG RMLTAYPQTK TYFSHWADLS DATA SEQUENCE PGSGPVKKHG GIIMGAIGKA VGLMDDLVGG MSALSDLHAF KLRVDPGNFK DATA SEQUENCE ILSHNILVTL AIHFPSDFTP EVHIAVDKFL AAVSAALADK YR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.612 174.600 0.019 0.000 1.055 1 S CA 0.000 58.206 58.200 0.010 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 L N 4.388 125.630 121.223 0.030 0.000 2.369 2 L HA 0.342 4.684 4.340 0.003 0.000 0.279 2 L C 1.413 178.295 176.870 0.020 0.000 1.108 2 L CA -0.218 54.645 54.840 0.038 0.000 0.852 2 L CB 0.787 42.885 42.059 0.065 0.000 1.169 2 L HN 0.669 nan 8.230 nan 0.000 0.452 3 T N -0.099 114.463 114.554 0.014 0.000 2.732 3 T HA 0.328 4.680 4.350 0.003 0.000 0.287 3 T C 1.292 175.994 174.700 0.003 0.000 0.993 3 T CA -0.118 61.986 62.100 0.006 0.000 0.966 3 T CB 1.336 70.205 68.868 0.003 0.000 1.047 3 T HN 0.575 nan 8.240 nan 0.000 0.527 4 A N 0.207 123.026 122.820 -0.000 0.000 1.930 4 A HA -0.007 4.314 4.320 0.003 0.000 0.217 4 A C 2.415 179.996 177.584 -0.005 0.000 1.175 4 A CA 1.722 53.757 52.037 -0.003 0.000 0.627 4 A CB -0.920 18.079 19.000 -0.003 0.000 0.815 4 A HN 0.944 nan 8.150 nan 0.000 0.443 5 K N -0.346 120.052 120.400 -0.004 0.000 1.985 5 K HA -0.191 4.131 4.320 0.003 0.000 0.210 5 K C 1.587 178.184 176.600 -0.006 0.000 1.047 5 K CA 1.698 57.982 56.287 -0.004 0.000 0.932 5 K CB -0.221 32.276 32.500 -0.005 0.000 0.716 5 K HN 0.380 nan 8.250 nan 0.000 0.439 6 D N 0.658 121.056 120.400 -0.003 0.000 2.116 6 D HA -0.180 4.461 4.640 0.003 0.000 0.193 6 D C 1.775 178.063 176.300 -0.019 0.000 0.998 6 D CA 1.550 55.549 54.000 -0.001 0.000 0.836 6 D CB -0.038 40.771 40.800 0.015 0.000 0.951 6 D HN 0.253 nan 8.370 nan 0.000 0.449 7 K N 0.334 120.719 120.400 -0.025 0.000 2.148 7 K HA 0.019 4.340 4.320 0.003 0.000 0.204 7 K C 2.346 178.917 176.600 -0.049 0.000 1.050 7 K CA 0.713 56.967 56.287 -0.056 0.000 0.942 7 K CB 0.021 32.497 32.500 -0.040 0.000 0.724 7 K HN -0.089 nan 8.250 nan 0.000 0.446 8 S N 0.585 116.271 115.700 -0.022 0.000 2.355 8 S HA -0.094 4.377 4.470 0.003 0.000 0.222 8 S C 2.097 176.701 174.600 0.006 0.000 1.031 8 S CA 1.204 59.399 58.200 -0.007 0.000 0.993 8 S CB -0.172 63.027 63.200 -0.001 0.000 0.859 8 S HN 0.044 nan 8.310 nan 0.000 0.453 9 V N 1.477 121.394 119.914 0.005 0.000 2.407 9 V HA -0.122 3.999 4.120 0.003 0.000 0.248 9 V C 2.269 178.393 176.094 0.051 0.000 1.055 9 V CA 1.258 63.572 62.300 0.023 0.000 1.049 9 V CB -0.935 30.888 31.823 -0.000 0.000 0.662 9 V HN 0.303 nan 8.190 nan 0.000 0.455 10 V N -0.053 119.857 119.914 -0.007 0.000 2.237 10 V HA -0.256 3.865 4.120 0.003 0.000 0.245 10 V C 2.584 178.697 176.094 0.032 0.000 1.046 10 V CA 2.058 64.330 62.300 -0.046 0.000 1.007 10 V CB -0.697 30.943 31.823 -0.306 0.000 0.638 10 V HN 0.506 nan 8.190 nan 0.000 0.445 11 K N 0.188 120.580 120.400 -0.012 0.000 2.032 11 K HA -0.206 4.115 4.320 0.003 0.000 0.209 11 K C 2.305 178.968 176.600 0.105 0.000 1.048 11 K CA 1.659 57.972 56.287 0.043 0.000 0.927 11 K CB -0.576 31.924 32.500 0.001 0.000 0.712 11 K HN 0.481 nan 8.250 nan 0.000 0.441 12 A N 1.488 124.359 122.820 0.085 0.000 1.851 12 A HA -0.204 4.117 4.320 0.003 0.000 0.216 12 A C 2.062 179.702 177.584 0.094 0.000 1.195 12 A CA 1.469 53.553 52.037 0.080 0.000 0.622 12 A CB -0.870 18.176 19.000 0.078 0.000 0.831 12 A HN 0.311 nan 8.150 nan 0.000 0.444 13 F N -0.578 119.362 119.950 -0.015 0.000 2.126 13 F HA -0.201 4.328 4.527 0.003 0.000 0.299 13 F C 2.210 177.943 175.800 -0.112 0.000 1.096 13 F CA 1.516 59.481 58.000 -0.058 0.000 1.255 13 F CB -0.396 38.599 39.000 -0.008 0.000 0.997 13 F HN 0.575 nan 8.300 nan 0.000 0.479 14 W N 1.259 122.470 121.300 -0.149 0.000 2.342 14 W HA -0.166 4.496 4.660 0.002 0.000 0.297 14 W C 2.133 178.503 176.519 -0.249 0.000 1.213 14 W CA 1.640 58.851 57.345 -0.223 0.000 1.251 14 W CB -0.941 28.436 29.460 -0.140 0.000 1.136 14 W HN 0.156 nan 8.180 nan 0.000 0.526 15 G N 1.037 109.719 108.800 -0.198 0.000 2.422 15 G HA2 -0.289 3.673 3.960 0.003 0.000 0.218 15 G HA3 -0.289 3.673 3.960 0.003 0.000 0.218 15 G C 1.619 176.301 174.900 -0.364 0.000 1.146 15 G CA 1.091 46.060 45.100 -0.218 0.000 0.769 15 G HN 0.252 nan 8.290 nan 0.000 0.547 16 K N 0.567 120.701 120.400 -0.443 0.000 2.025 16 K HA 0.009 4.331 4.320 0.003 0.000 0.207 16 K C 2.546 178.729 176.600 -0.694 0.000 1.049 16 K CA 1.413 57.403 56.287 -0.495 0.000 0.933 16 K CB -0.406 31.783 32.500 -0.518 0.000 0.714 16 K HN 0.585 nan 8.250 nan 0.000 0.438 17 I N -1.323 118.589 120.570 -1.096 0.000 2.761 17 I HA -0.073 4.099 4.170 0.003 0.000 0.261 17 I C 2.081 177.688 176.117 -0.850 0.000 1.198 17 I CA 0.671 61.324 61.300 -1.080 0.000 1.482 17 I CB -0.245 36.951 38.000 -1.340 0.000 1.100 17 I HN -0.085 nan 8.210 nan 0.000 0.445 18 S N 2.089 117.156 115.700 -1.054 0.000 2.407 18 S HA -0.285 4.187 4.470 0.003 0.000 0.244 18 S C 2.064 176.426 174.600 -0.398 0.000 1.077 18 S CA 2.490 60.197 58.200 -0.821 0.000 1.159 18 S CB -1.192 61.684 63.200 -0.541 0.000 1.045 18 S HN 0.778 nan 8.310 nan 0.000 0.438 19 G N 0.916 109.555 108.800 -0.268 0.000 2.503 19 G HA2 -0.236 3.725 3.960 0.003 0.000 0.221 19 G HA3 -0.236 3.725 3.960 0.003 0.000 0.221 19 G C 1.311 176.148 174.900 -0.106 0.000 1.131 19 G CA 0.901 45.916 45.100 -0.143 0.000 0.756 19 G HN 0.438 nan 8.290 nan 0.000 0.572 20 K N 0.425 120.764 120.400 -0.101 0.000 2.374 20 K HA 0.358 4.679 4.320 0.003 0.000 0.196 20 K C 2.645 179.183 176.600 -0.104 0.000 1.023 20 K CA 0.514 56.761 56.287 -0.066 0.000 1.103 20 K CB 0.283 32.803 32.500 0.033 0.000 0.848 20 K HN 0.234 nan 8.250 nan 0.000 0.528 21 A N 2.382 125.115 122.820 -0.146 0.000 1.944 21 A HA -0.280 4.042 4.320 0.003 0.000 0.222 21 A C 1.559 179.116 177.584 -0.045 0.000 1.237 21 A CA 2.373 54.347 52.037 -0.105 0.000 0.668 21 A CB -0.469 18.484 19.000 -0.078 0.000 0.830 21 A HN 0.222 nan 8.150 nan 0.000 0.471 22 D N -0.770 119.606 120.400 -0.040 0.000 2.178 22 D HA -0.057 4.585 4.640 0.003 0.000 0.201 22 D C 2.019 178.286 176.300 -0.055 0.000 0.980 22 D CA 1.351 55.331 54.000 -0.033 0.000 0.842 22 D CB -0.363 40.421 40.800 -0.027 0.000 0.948 22 D HN 0.324 nan 8.370 nan 0.000 0.472 23 V N 0.219 120.084 119.914 -0.082 0.000 2.379 23 V HA -0.151 3.970 4.120 0.003 0.000 0.245 23 V C 2.604 178.596 176.094 -0.169 0.000 1.044 23 V CA 0.831 63.063 62.300 -0.113 0.000 1.036 23 V CB -0.548 31.188 31.823 -0.145 0.000 0.664 23 V HN 0.049 nan 8.190 nan 0.000 0.453 24 V N 1.267 121.063 119.914 -0.197 0.000 2.307 24 V HA -0.148 3.974 4.120 0.003 0.000 0.245 24 V C 2.674 178.719 176.094 -0.082 0.000 1.045 24 V CA 2.250 64.436 62.300 -0.189 0.000 1.024 24 V CB -1.372 30.373 31.823 -0.130 0.000 0.651 24 V HN 0.595 nan 8.190 nan 0.000 0.449 25 G N -0.328 108.447 108.800 -0.042 0.000 2.459 25 G HA2 -0.252 3.709 3.960 0.003 0.000 0.217 25 G HA3 -0.252 3.709 3.960 0.003 0.000 0.217 25 G C 1.818 176.704 174.900 -0.023 0.000 1.183 25 G CA 1.188 46.279 45.100 -0.016 0.000 0.776 25 G HN 0.604 nan 8.290 nan 0.000 0.552 26 A N 0.853 123.651 122.820 -0.038 0.000 1.873 26 A HA -0.170 4.152 4.320 0.003 0.000 0.218 26 A C 2.207 179.776 177.584 -0.025 0.000 1.193 26 A CA 2.322 54.338 52.037 -0.035 0.000 0.629 26 A CB -0.637 18.335 19.000 -0.046 0.000 0.826 26 A HN 0.532 nan 8.150 nan 0.000 0.447 27 E N -0.422 119.757 120.200 -0.035 0.000 2.106 27 E HA -0.062 4.289 4.350 0.003 0.000 0.192 27 E C 2.080 178.683 176.600 0.005 0.000 0.984 27 E CA 1.039 57.432 56.400 -0.012 0.000 0.806 27 E CB -0.284 29.406 29.700 -0.016 0.000 0.750 27 E HN 0.537 nan 8.360 nan 0.000 0.458 28 A N 0.883 123.700 122.820 -0.004 0.000 1.930 28 A HA -0.140 4.181 4.320 0.003 0.000 0.217 28 A C 2.119 179.725 177.584 0.038 0.000 1.175 28 A CA 1.176 53.222 52.037 0.015 0.000 0.627 28 A CB -0.618 18.386 19.000 0.007 0.000 0.815 28 A HN 0.388 nan 8.150 nan 0.000 0.443 29 L N 0.139 121.381 121.223 0.032 0.000 2.017 29 L HA -0.024 4.318 4.340 0.003 0.000 0.208 29 L C 2.436 179.332 176.870 0.044 0.000 1.073 29 L CA 2.291 57.156 54.840 0.042 0.000 0.745 29 L CB -1.051 41.036 42.059 0.046 0.000 0.894 29 L HN 0.309 nan 8.230 nan 0.000 0.432 30 G N -1.165 107.655 108.800 0.033 0.000 2.450 30 G HA2 -0.264 3.697 3.960 0.003 0.000 0.220 30 G HA3 -0.264 3.697 3.960 0.003 0.000 0.220 30 G C 1.803 176.741 174.900 0.063 0.000 1.130 30 G CA 0.760 45.883 45.100 0.038 0.000 0.760 30 G HN 0.371 nan 8.290 nan 0.000 0.557 31 R N -0.903 119.642 120.500 0.075 0.000 2.093 31 R HA 0.208 4.549 4.340 0.003 0.000 0.224 31 R C 2.515 178.929 176.300 0.190 0.000 1.101 31 R CA 1.009 57.174 56.100 0.108 0.000 0.979 31 R CB -0.277 30.078 30.300 0.092 0.000 0.877 31 R HN 0.420 nan 8.270 nan 0.000 0.441 32 M N 0.711 120.424 119.600 0.188 0.000 2.099 32 M HA -0.145 4.337 4.480 0.003 0.000 0.262 32 M C 1.681 178.140 176.300 0.265 0.000 1.067 32 M CA 1.719 57.175 55.300 0.260 0.000 1.124 32 M CB 0.072 32.754 32.600 0.137 0.000 1.353 32 M HN 0.100 nan 8.290 nan 0.000 0.410 33 L N -0.856 120.470 121.223 0.170 0.000 2.156 33 L HA -0.121 4.221 4.340 0.003 0.000 0.208 33 L C 2.182 179.135 176.870 0.138 0.000 1.095 33 L CA 1.326 56.261 54.840 0.157 0.000 0.770 33 L CB -1.147 40.980 42.059 0.113 0.000 0.914 33 L HN 0.337 nan 8.230 nan 0.000 0.439 34 T N -0.294 114.328 114.554 0.113 0.000 2.852 34 T HA 0.055 4.406 4.350 0.003 0.000 0.256 34 T C 2.024 176.751 174.700 0.045 0.000 1.038 34 T CA 0.999 63.142 62.100 0.072 0.000 1.141 34 T CB -0.118 68.782 68.868 0.052 0.000 0.869 34 T HN 0.355 nan 8.240 nan 0.000 0.439 35 A N 0.294 123.142 122.820 0.047 0.000 2.021 35 A HA 0.196 4.517 4.320 0.003 0.000 0.216 35 A C 0.282 177.689 177.584 -0.295 0.000 1.163 35 A CA 0.501 52.447 52.037 -0.151 0.000 0.676 35 A CB -0.329 18.527 19.000 -0.240 0.000 0.818 35 A HN 0.581 nan 8.150 nan 0.000 0.453 36 Y N -0.352 119.995 120.300 0.078 0.000 2.748 36 Y HA 0.296 4.848 4.550 0.002 0.000 0.359 36 Y C -1.808 174.144 175.900 0.086 0.000 1.030 36 Y CA -2.271 55.876 58.100 0.079 0.000 1.169 36 Y CB 1.051 39.564 38.460 0.088 0.000 1.127 36 Y HN 0.184 nan 8.280 nan 0.000 0.644 37 P HA -0.233 nan 4.420 nan 0.000 0.225 37 P C 0.818 178.204 177.300 0.143 0.000 1.148 37 P CA 1.348 64.530 63.100 0.137 0.000 0.779 37 P CB 0.310 32.060 31.700 0.083 0.000 0.780 38 Q N 0.371 120.262 119.800 0.151 0.000 2.500 38 Q HA -0.076 4.266 4.340 0.003 0.000 0.213 38 Q C 1.585 177.706 176.000 0.201 0.000 0.974 38 Q CA 1.722 57.608 55.803 0.139 0.000 0.918 38 Q CB -1.288 27.525 28.738 0.125 0.000 0.980 38 Q HN 0.253 nan 8.270 nan 0.000 0.505 39 T N -2.131 112.571 114.554 0.246 0.000 3.043 39 T HA 0.100 4.452 4.350 0.003 0.000 0.263 39 T C 1.505 176.464 174.700 0.432 0.000 1.094 39 T CA 0.423 62.726 62.100 0.339 0.000 1.127 39 T CB 0.029 69.061 68.868 0.273 0.000 0.905 39 T HN 0.258 nan 8.240 nan 0.000 0.490 40 K N 1.445 122.022 120.400 0.296 0.000 2.211 40 K HA -0.103 4.218 4.320 0.003 0.000 0.204 40 K C 2.646 179.343 176.600 0.162 0.000 1.047 40 K CA 1.748 58.191 56.287 0.260 0.000 0.935 40 K CB -0.459 32.139 32.500 0.164 0.000 0.728 40 K HN 0.683 nan 8.250 nan 0.000 0.452 41 T N -1.770 112.804 114.554 0.033 0.000 2.915 41 T HA -0.159 4.193 4.350 0.003 0.000 0.269 41 T C 1.677 176.202 174.700 -0.293 0.000 1.071 41 T CA 0.887 62.886 62.100 -0.169 0.000 1.132 41 T CB -0.397 68.289 68.868 -0.303 0.000 0.878 41 T HN 0.191 nan 8.240 nan 0.000 0.479 42 Y N 0.326 120.481 120.300 -0.241 0.000 2.509 42 Y HA 0.275 4.826 4.550 0.002 0.000 0.293 42 Y C 0.977 176.445 175.900 -0.720 0.000 1.133 42 Y CA 0.088 57.867 58.100 -0.535 0.000 1.283 42 Y CB -0.290 37.700 38.460 -0.782 0.000 1.001 42 Y HN 0.275 nan 8.280 nan 0.000 0.555 43 F N -2.096 117.791 119.950 -0.105 0.000 2.791 43 F HA 0.226 4.754 4.527 0.002 0.000 0.308 43 F C 1.588 177.186 175.800 -0.337 0.000 1.138 43 F CA -0.354 57.352 58.000 -0.490 0.000 1.294 43 F CB -0.061 38.444 39.000 -0.824 0.000 0.975 43 F HN -0.218 nan 8.300 nan 0.000 0.512 44 S N -0.386 115.362 115.700 0.081 0.000 2.440 44 S HA -0.213 4.258 4.470 0.003 0.000 0.238 44 S C 1.889 176.586 174.600 0.162 0.000 1.010 44 S CA 1.511 59.776 58.200 0.108 0.000 0.972 44 S CB -0.573 62.662 63.200 0.058 0.000 0.774 44 S HN 0.574 nan 8.310 nan 0.000 0.501 45 H N -1.768 117.302 119.070 -0.000 0.000 2.547 45 H HA 0.117 4.674 4.556 0.002 0.000 0.266 45 H C -0.336 175.150 175.328 0.263 0.000 0.988 45 H CA -0.254 55.842 56.048 0.080 0.000 1.147 45 H CB -0.508 29.275 29.762 0.034 0.000 1.365 45 H HN 0.334 nan 8.280 nan 0.000 0.589 46 W N 1.115 122.282 121.300 -0.221 0.000 2.365 46 W HA 0.574 5.235 4.660 0.002 0.000 0.316 46 W C 1.200 177.687 176.519 -0.053 0.000 1.164 46 W CA -0.765 56.478 57.345 -0.170 0.000 1.204 46 W CB 1.222 30.569 29.460 -0.188 0.000 1.213 46 W HN 0.165 nan 8.180 nan 0.000 0.539 47 A N 1.941 124.854 122.820 0.154 0.000 1.851 47 A HA -0.163 4.159 4.320 0.003 0.000 0.216 47 A C 0.564 178.186 177.584 0.064 0.000 1.195 47 A CA 1.633 53.715 52.037 0.075 0.000 0.622 47 A CB -0.402 18.605 19.000 0.013 0.000 0.831 47 A HN 0.480 nan 8.150 nan 0.000 0.444 48 D N -0.956 119.463 120.400 0.032 0.000 2.502 48 D HA 0.481 5.122 4.640 0.003 0.000 0.249 48 D C 0.067 176.404 176.300 0.062 0.000 1.092 48 D CA -0.336 53.679 54.000 0.026 0.000 0.839 48 D CB 1.479 42.264 40.800 -0.025 0.000 1.264 48 D HN 0.129 nan 8.370 nan 0.000 0.511 49 L N 1.928 123.213 121.223 0.103 0.000 2.640 49 L HA 0.075 4.416 4.340 0.003 0.000 0.230 49 L C 1.030 177.949 176.870 0.082 0.000 1.123 49 L CA 0.074 55.003 54.840 0.148 0.000 0.900 49 L CB 0.130 42.297 42.059 0.179 0.000 1.146 49 L HN 0.267 nan 8.230 nan 0.000 0.484 50 S N 0.764 116.489 115.700 0.042 0.000 2.580 50 S HA 0.321 4.793 4.470 0.003 0.000 0.274 50 S C -2.392 172.211 174.600 0.004 0.000 1.329 50 S CA -1.285 56.930 58.200 0.025 0.000 1.036 50 S CB 0.713 63.924 63.200 0.017 0.000 0.919 50 S HN -0.051 nan 8.310 nan 0.000 0.515 51 P HA 0.153 nan 4.420 nan 0.000 0.258 51 P C 1.054 178.346 177.300 -0.013 0.000 1.172 51 P CA 1.472 64.574 63.100 0.003 0.000 0.762 51 P CB -0.196 31.512 31.700 0.012 0.000 0.764 52 G N 2.149 110.932 108.800 -0.028 0.000 2.175 52 G HA2 -0.249 3.713 3.960 0.003 0.000 0.244 52 G HA3 -0.249 3.713 3.960 0.003 0.000 0.244 52 G C 0.383 175.248 174.900 -0.058 0.000 0.982 52 G CA 0.243 45.321 45.100 -0.038 0.000 0.641 52 G HN 0.854 nan 8.290 nan 0.000 0.527 53 S N 0.184 115.841 115.700 -0.072 0.000 2.589 53 S HA 0.539 5.010 4.470 0.003 0.000 0.265 53 S C 1.908 176.417 174.600 -0.152 0.000 1.342 53 S CA 0.694 58.832 58.200 -0.103 0.000 1.005 53 S CB 1.282 64.421 63.200 -0.102 0.000 0.909 53 S HN 1.567 nan 8.310 nan 0.000 0.555 54 G N 1.680 110.383 108.800 -0.161 0.000 2.459 54 G HA2 -0.112 3.849 3.960 0.003 0.000 0.217 54 G HA3 -0.112 3.849 3.960 0.003 0.000 0.217 54 G C -0.715 174.023 174.900 -0.270 0.000 1.183 54 G CA 0.940 45.934 45.100 -0.176 0.000 0.776 54 G HN 0.716 nan 8.290 nan 0.000 0.552 55 P HA 0.035 nan 4.420 nan 0.000 0.220 55 P C 2.076 178.836 177.300 -0.899 0.000 1.152 55 P CA 0.471 63.101 63.100 -0.784 0.000 0.812 55 P CB -0.067 30.882 31.700 -1.251 0.000 0.792 56 V N 0.824 120.343 119.914 -0.659 0.000 2.295 56 V HA -0.234 3.888 4.120 0.003 0.000 0.246 56 V C 2.589 178.565 176.094 -0.195 0.000 1.049 56 V CA 1.976 64.053 62.300 -0.371 0.000 1.024 56 V CB -0.963 30.747 31.823 -0.187 0.000 0.648 56 V HN 0.112 nan 8.190 nan 0.000 0.447 57 K N 0.137 120.434 120.400 -0.171 0.000 2.002 57 K HA -0.219 4.102 4.320 0.003 0.000 0.209 57 K C 2.331 178.880 176.600 -0.086 0.000 1.048 57 K CA 1.700 57.924 56.287 -0.105 0.000 0.930 57 K CB -0.350 32.094 32.500 -0.094 0.000 0.714 57 K HN 0.329 nan 8.250 nan 0.000 0.438 58 K N 0.916 121.248 120.400 -0.112 0.000 2.032 58 K HA -0.259 4.062 4.320 0.003 0.000 0.209 58 K C 2.033 178.643 176.600 0.018 0.000 1.048 58 K CA 2.004 58.259 56.287 -0.054 0.000 0.927 58 K CB -0.344 32.112 32.500 -0.073 0.000 0.712 58 K HN 0.215 nan 8.250 nan 0.000 0.441 59 H N -0.097 118.927 119.070 -0.076 0.000 2.389 59 H HA 0.050 4.607 4.556 0.003 0.000 0.299 59 H C 1.946 177.324 175.328 0.083 0.000 1.081 59 H CA 2.019 58.116 56.048 0.081 0.000 1.345 59 H CB -0.529 29.397 29.762 0.274 0.000 1.393 59 H HN 0.426 nan 8.280 nan 0.000 0.520 60 G N -0.840 107.942 108.800 -0.030 0.000 2.462 60 G HA2 -0.227 3.735 3.960 0.003 0.000 0.220 60 G HA3 -0.227 3.735 3.960 0.003 0.000 0.220 60 G C 1.871 176.728 174.900 -0.072 0.000 1.121 60 G CA 0.714 45.776 45.100 -0.064 0.000 0.758 60 G HN 0.564 nan 8.290 nan 0.000 0.559 61 G N 0.583 109.349 108.800 -0.056 0.000 2.494 61 G HA2 -0.002 3.959 3.960 0.003 0.000 0.216 61 G HA3 -0.002 3.959 3.960 0.003 0.000 0.216 61 G C 1.694 176.576 174.900 -0.030 0.000 1.140 61 G CA 0.360 45.445 45.100 -0.026 0.000 0.801 61 G HN 0.428 nan 8.290 nan 0.000 0.536 62 I N 0.692 121.215 120.570 -0.079 0.000 2.179 62 I HA -0.139 4.032 4.170 0.003 0.000 0.242 62 I C 2.612 178.676 176.117 -0.089 0.000 1.088 62 I CA 0.933 62.193 61.300 -0.067 0.000 1.357 62 I CB -0.215 37.766 38.000 -0.031 0.000 1.051 62 I HN 0.142 nan 8.210 nan 0.000 0.409 63 I N 0.111 120.568 120.570 -0.188 0.000 2.208 63 I HA -0.309 3.863 4.170 0.003 0.000 0.245 63 I C 2.539 178.652 176.117 -0.006 0.000 1.097 63 I CA 1.252 62.498 61.300 -0.088 0.000 1.363 63 I CB -0.295 37.651 38.000 -0.091 0.000 1.051 63 I HN 0.254 nan 8.210 nan 0.000 0.413 64 M N 0.212 119.828 119.600 0.026 0.000 2.319 64 M HA -0.014 4.467 4.480 0.003 0.000 0.265 64 M C 2.338 178.720 176.300 0.137 0.000 1.068 64 M CA 1.344 56.717 55.300 0.121 0.000 1.118 64 M CB -1.453 31.240 32.600 0.155 0.000 1.395 64 M HN 0.299 nan 8.290 nan 0.000 0.435 65 G N -0.338 108.510 108.800 0.081 0.000 2.448 65 G HA2 0.047 4.008 3.960 0.003 0.000 0.218 65 G HA3 0.047 4.008 3.960 0.003 0.000 0.218 65 G C 1.631 176.541 174.900 0.018 0.000 1.135 65 G CA 0.893 46.035 45.100 0.071 0.000 0.784 65 G HN 0.512 nan 8.290 nan 0.000 0.543 66 A N 0.813 123.635 122.820 0.004 0.000 1.897 66 A HA 0.171 4.492 4.320 0.003 0.000 0.215 66 A C 2.329 179.875 177.584 -0.064 0.000 1.181 66 A CA 0.903 52.929 52.037 -0.018 0.000 0.620 66 A CB -0.248 18.750 19.000 -0.002 0.000 0.821 66 A HN 0.341 nan 8.150 nan 0.000 0.443 67 I N -0.190 120.340 120.570 -0.067 0.000 2.252 67 I HA -0.159 4.013 4.170 0.003 0.000 0.245 67 I C 2.700 178.655 176.117 -0.269 0.000 1.102 67 I CA 1.007 62.243 61.300 -0.105 0.000 1.385 67 I CB -0.723 37.262 38.000 -0.026 0.000 1.064 67 I HN 0.379 nan 8.210 nan 0.000 0.414 68 G N 1.043 109.601 108.800 -0.402 0.000 2.469 68 G HA2 -0.317 3.644 3.960 0.003 0.000 0.220 68 G HA3 -0.317 3.644 3.960 0.003 0.000 0.220 68 G C 1.736 176.362 174.900 -0.457 0.000 1.136 68 G CA 0.983 45.627 45.100 -0.760 0.000 0.759 68 G HN 0.338 nan 8.290 nan 0.000 0.562 69 K N 0.454 120.730 120.400 -0.207 0.000 2.155 69 K HA 0.206 4.528 4.320 0.003 0.000 0.203 69 K C 2.735 179.274 176.600 -0.101 0.000 1.052 69 K CA 0.929 57.143 56.287 -0.121 0.000 0.948 69 K CB -0.223 32.241 32.500 -0.059 0.000 0.728 69 K HN 0.203 nan 8.250 nan 0.000 0.448 70 A N 0.702 123.475 122.820 -0.078 0.000 2.015 70 A HA -0.066 4.255 4.320 0.003 0.000 0.219 70 A C 2.088 179.735 177.584 0.106 0.000 1.163 70 A CA 1.118 53.161 52.037 0.010 0.000 0.646 70 A CB -0.421 18.560 19.000 -0.032 0.000 0.806 70 A HN 0.155 nan 8.150 nan 0.000 0.448 71 V N -0.216 119.669 119.914 -0.048 0.000 2.392 71 V HA -0.215 3.907 4.120 0.003 0.000 0.249 71 V C 2.665 178.657 176.094 -0.170 0.000 1.059 71 V CA 2.058 64.194 62.300 -0.273 0.000 1.051 71 V CB -1.142 30.301 31.823 -0.634 0.000 0.658 71 V HN 0.618 nan 8.190 nan 0.000 0.455 72 G N -0.928 107.793 108.800 -0.131 0.000 2.623 72 G HA2 -0.012 3.950 3.960 0.003 0.000 0.214 72 G HA3 -0.012 3.950 3.960 0.003 0.000 0.214 72 G C 1.178 176.054 174.900 -0.039 0.000 1.138 72 G CA 0.061 45.115 45.100 -0.077 0.000 0.794 72 G HN 0.517 nan 8.290 nan 0.000 0.535 73 L N 0.301 121.511 121.223 -0.022 0.000 2.741 73 L HA 0.344 4.686 4.340 0.003 0.000 0.237 73 L C 2.130 179.010 176.870 0.017 0.000 1.178 73 L CA -0.237 54.599 54.840 -0.005 0.000 0.973 73 L CB 0.071 42.123 42.059 -0.011 0.000 1.255 73 L HN 0.151 nan 8.230 nan 0.000 0.498 74 M N -0.276 119.342 119.600 0.030 0.000 2.539 74 M HA -0.167 4.314 4.480 0.003 0.000 0.261 74 M C 1.138 177.455 176.300 0.029 0.000 1.069 74 M CA 1.356 56.691 55.300 0.058 0.000 1.081 74 M CB -0.099 32.521 32.600 0.034 0.000 1.412 74 M HN 0.303 nan 8.290 nan 0.000 0.482 75 D N -0.125 120.281 120.400 0.010 0.000 2.289 75 D HA -0.046 4.595 4.640 0.003 0.000 0.207 75 D C 0.078 176.380 176.300 0.003 0.000 0.966 75 D CA 1.054 55.057 54.000 0.005 0.000 0.868 75 D CB 0.207 41.007 40.800 -0.000 0.000 0.943 75 D HN 0.254 nan 8.370 nan 0.000 0.514 76 D N 0.032 120.433 120.400 0.001 0.000 2.411 76 D HA 0.133 4.775 4.640 0.003 0.000 0.239 76 D C 0.685 176.977 176.300 -0.013 0.000 1.307 76 D CA -0.246 53.750 54.000 -0.006 0.000 0.930 76 D CB 0.436 41.232 40.800 -0.006 0.000 1.395 76 D HN -0.137 nan 8.370 nan 0.000 0.536 77 L N 1.960 123.170 121.223 -0.021 0.000 2.127 77 L HA -0.024 4.318 4.340 0.003 0.000 0.203 77 L C 2.583 179.418 176.870 -0.059 0.000 1.080 77 L CA 0.807 55.620 54.840 -0.045 0.000 0.768 77 L CB -0.236 41.783 42.059 -0.066 0.000 0.924 77 L HN 0.423 nan 8.230 nan 0.000 0.444 78 V N -1.976 117.905 119.914 -0.054 0.000 2.332 78 V HA -0.133 3.988 4.120 0.003 0.000 0.248 78 V C 2.227 178.302 176.094 -0.031 0.000 1.055 78 V CA 2.081 64.351 62.300 -0.051 0.000 1.038 78 V CB -1.584 30.215 31.823 -0.040 0.000 0.651 78 V HN 0.377 nan 8.190 nan 0.000 0.450 79 G N 0.403 109.191 108.800 -0.021 0.000 2.404 79 G HA2 -0.019 3.943 3.960 0.003 0.000 0.215 79 G HA3 -0.019 3.943 3.960 0.003 0.000 0.215 79 G C 1.600 176.493 174.900 -0.012 0.000 1.174 79 G CA 0.737 45.831 45.100 -0.010 0.000 0.780 79 G HN 0.810 nan 8.290 nan 0.000 0.537 80 G N 0.424 109.212 108.800 -0.019 0.000 2.432 80 G HA2 -0.105 3.856 3.960 0.003 0.000 0.219 80 G HA3 -0.105 3.856 3.960 0.003 0.000 0.219 80 G C 1.458 176.344 174.900 -0.025 0.000 1.135 80 G CA 0.793 45.881 45.100 -0.020 0.000 0.767 80 G HN 0.386 nan 8.290 nan 0.000 0.550 81 M N 0.853 120.430 119.600 -0.039 0.000 2.484 81 M HA 0.287 4.769 4.480 0.003 0.000 0.307 81 M C 1.944 178.230 176.300 -0.024 0.000 1.149 81 M CA -0.085 55.188 55.300 -0.045 0.000 0.972 81 M CB 0.425 32.966 32.600 -0.097 0.000 1.400 81 M HN 0.050 nan 8.290 nan 0.000 0.508 82 S N 2.225 117.922 115.700 -0.006 0.000 2.369 82 S HA -0.216 4.256 4.470 0.003 0.000 0.225 82 S C 2.121 176.743 174.600 0.037 0.000 1.043 82 S CA 2.229 60.440 58.200 0.017 0.000 1.074 82 S CB -0.128 63.087 63.200 0.024 0.000 0.962 82 S HN 0.656 nan 8.310 nan 0.000 0.433 83 A N 0.715 123.559 122.820 0.041 0.000 1.917 83 A HA -0.096 4.225 4.320 0.003 0.000 0.219 83 A C 2.154 179.782 177.584 0.072 0.000 1.182 83 A CA 1.494 53.566 52.037 0.058 0.000 0.633 83 A CB -0.738 18.292 19.000 0.050 0.000 0.819 83 A HN 0.477 nan 8.150 nan 0.000 0.448 84 L N -0.979 120.287 121.223 0.072 0.000 2.201 84 L HA -0.112 4.230 4.340 0.003 0.000 0.212 84 L C 2.855 179.813 176.870 0.146 0.000 1.105 84 L CA 1.248 56.168 54.840 0.133 0.000 0.775 84 L CB -0.168 41.938 42.059 0.078 0.000 0.913 84 L HN 0.460 nan 8.230 nan 0.000 0.440 85 S N -0.493 115.236 115.700 0.048 0.000 2.368 85 S HA -0.185 4.286 4.470 0.003 0.000 0.224 85 S C 1.557 176.123 174.600 -0.057 0.000 1.029 85 S CA 1.415 59.633 58.200 0.029 0.000 0.988 85 S CB -0.120 63.087 63.200 0.013 0.000 0.838 85 S HN 0.424 nan 8.310 nan 0.000 0.462 86 D N 1.298 121.667 120.400 -0.051 0.000 2.092 86 D HA -0.098 4.543 4.640 0.003 0.000 0.193 86 D C 1.941 178.128 176.300 -0.189 0.000 0.994 86 D CA 1.048 54.980 54.000 -0.113 0.000 0.828 86 D CB -0.754 40.157 40.800 0.185 0.000 0.963 86 D HN 0.332 nan 8.370 nan 0.000 0.450 87 L N 0.633 121.852 121.223 -0.007 0.000 1.990 87 L HA -0.239 4.103 4.340 0.003 0.000 0.213 87 L C 1.986 178.792 176.870 -0.107 0.000 1.072 87 L CA 2.065 56.888 54.840 -0.028 0.000 0.755 87 L CB -0.892 41.168 42.059 0.002 0.000 0.889 87 L HN 0.106 nan 8.230 nan 0.000 0.432 88 H N -0.859 118.168 119.070 -0.071 0.000 2.462 88 H HA 0.163 4.721 4.556 0.003 0.000 0.292 88 H C 2.063 177.282 175.328 -0.182 0.000 1.049 88 H CA 1.134 57.174 56.048 -0.013 0.000 1.334 88 H CB -0.250 29.627 29.762 0.191 0.000 1.404 88 H HN 0.534 nan 8.280 nan 0.000 0.544 89 A N 0.274 122.837 122.820 -0.428 0.000 1.840 89 A HA -0.063 4.258 4.320 0.003 0.000 0.214 89 A C 1.442 178.418 177.584 -1.013 0.000 1.198 89 A CA 1.491 52.744 52.037 -1.307 0.000 0.608 89 A CB -0.451 17.466 19.000 -1.805 0.000 0.839 89 A HN 0.313 nan 8.150 nan 0.000 0.443 90 F N -0.939 118.889 119.950 -0.203 0.000 2.500 90 F HA 0.282 4.810 4.527 0.002 0.000 0.285 90 F C 2.000 177.739 175.800 -0.101 0.000 1.088 90 F CA 0.610 58.523 58.000 -0.145 0.000 1.432 90 F CB -0.462 38.475 39.000 -0.105 0.000 1.131 90 F HN -0.072 nan 8.300 nan 0.000 0.582 91 K N 1.254 121.675 120.400 0.036 0.000 1.984 91 K HA 0.042 4.364 4.320 0.003 0.000 0.209 91 K C 1.918 178.481 176.600 -0.061 0.000 1.046 91 K CA 1.507 57.790 56.287 -0.007 0.000 0.934 91 K CB -0.803 31.683 32.500 -0.024 0.000 0.717 91 K HN 0.205 nan 8.250 nan 0.000 0.438 92 L N -0.037 121.124 121.223 -0.103 0.000 2.416 92 L HA 0.202 4.543 4.340 0.003 0.000 0.216 92 L C -0.261 176.596 176.870 -0.022 0.000 1.098 92 L CA -0.169 54.613 54.840 -0.096 0.000 0.840 92 L CB -0.329 41.626 42.059 -0.174 0.000 0.981 92 L HN 0.113 nan 8.230 nan 0.000 0.462 93 R N 0.638 121.106 120.500 -0.053 0.000 2.884 93 R HA -0.131 4.210 4.340 0.003 0.000 0.251 93 R C -0.804 175.573 176.300 0.128 0.000 0.870 93 R CA -0.137 55.946 56.100 -0.027 0.000 0.647 93 R CB -2.015 28.275 30.300 -0.016 0.000 1.415 93 R HN 0.043 nan 8.270 nan 0.000 0.513 94 V N 1.859 121.840 119.914 0.112 0.000 2.465 94 V HA 0.062 4.184 4.120 0.003 0.000 0.279 94 V C 0.899 176.991 176.094 -0.002 0.000 1.045 94 V CA -0.516 61.747 62.300 -0.062 0.000 0.938 94 V CB 1.550 33.132 31.823 -0.402 0.000 0.986 94 V HN 0.366 nan 8.190 nan 0.000 0.467 95 D N 7.322 127.728 120.400 0.010 0.000 2.434 95 D HA 0.076 4.718 4.640 0.003 0.000 0.252 95 D C -1.543 174.589 176.300 -0.280 0.000 1.185 95 D CA -1.610 52.381 54.000 -0.015 0.000 0.886 95 D CB 1.816 42.645 40.800 0.049 0.000 1.148 95 D HN 0.264 nan 8.370 nan 0.000 0.483 96 P HA 0.017 nan 4.420 nan 0.000 0.236 96 P C 1.075 178.223 177.300 -0.254 0.000 1.172 96 P CA 0.435 63.297 63.100 -0.397 0.000 0.759 96 P CB 0.134 31.667 31.700 -0.278 0.000 0.843 97 G N -0.444 108.241 108.800 -0.191 0.000 2.813 97 G HA2 -0.125 3.836 3.960 0.003 0.000 0.209 97 G HA3 -0.125 3.836 3.960 0.003 0.000 0.209 97 G C 1.336 176.148 174.900 -0.148 0.000 1.150 97 G CA 0.009 45.041 45.100 -0.113 0.000 0.785 97 G HN 0.246 nan 8.290 nan 0.000 0.535 98 N N 0.043 118.571 118.700 -0.285 0.000 2.422 98 N HA 0.027 4.768 4.740 0.003 0.000 0.181 98 N C 1.212 176.568 175.510 -0.256 0.000 1.080 98 N CA 0.156 53.033 53.050 -0.289 0.000 0.893 98 N CB -0.042 38.203 38.487 -0.403 0.000 0.973 98 N HN 0.223 nan 8.380 nan 0.000 0.456 99 F N 1.930 121.804 119.950 -0.127 0.000 2.259 99 F HA 0.001 4.530 4.527 0.002 0.000 0.298 99 F C 2.056 177.791 175.800 -0.107 0.000 1.088 99 F CA 0.772 58.693 58.000 -0.131 0.000 1.358 99 F CB 0.006 38.908 39.000 -0.164 0.000 1.040 99 F HN -0.130 nan 8.300 nan 0.000 0.505 100 K N 0.305 120.741 120.400 0.060 0.000 2.155 100 K HA 0.025 4.346 4.320 0.003 0.000 0.203 100 K C 2.160 178.739 176.600 -0.035 0.000 1.052 100 K CA 0.906 57.202 56.287 0.014 0.000 0.948 100 K CB -0.800 31.693 32.500 -0.012 0.000 0.728 100 K HN 0.296 nan 8.250 nan 0.000 0.448 101 I N 0.702 121.199 120.570 -0.122 0.000 2.202 101 I HA -0.245 3.926 4.170 0.003 0.000 0.242 101 I C 2.245 178.260 176.117 -0.170 0.000 1.091 101 I CA 0.594 61.716 61.300 -0.296 0.000 1.368 101 I CB -0.282 37.455 38.000 -0.439 0.000 1.058 101 I HN -0.017 nan 8.210 nan 0.000 0.410 102 L N 0.411 121.595 121.223 -0.064 0.000 1.989 102 L HA -0.214 4.127 4.340 0.003 0.000 0.211 102 L C 2.622 179.508 176.870 0.027 0.000 1.071 102 L CA 1.942 56.788 54.840 0.008 0.000 0.749 102 L CB -0.756 41.342 42.059 0.065 0.000 0.890 102 L HN 0.093 nan 8.230 nan 0.000 0.431 103 S N -1.314 114.411 115.700 0.041 0.000 2.374 103 S HA -0.324 4.148 4.470 0.003 0.000 0.227 103 S C 1.972 176.626 174.600 0.089 0.000 1.037 103 S CA 1.642 59.874 58.200 0.054 0.000 1.024 103 S CB -0.700 62.529 63.200 0.049 0.000 0.861 103 S HN 0.799 nan 8.310 nan 0.000 0.456 104 H N 2.114 121.183 119.070 -0.003 0.000 2.353 104 H HA 0.060 4.618 4.556 0.003 0.000 0.300 104 H C 1.936 177.291 175.328 0.045 0.000 1.090 104 H CA 1.777 57.843 56.048 0.030 0.000 1.327 104 H CB -0.325 29.445 29.762 0.014 0.000 1.383 104 H HN 0.248 nan 8.280 nan 0.000 0.508 105 N N 0.054 118.723 118.700 -0.051 0.000 2.309 105 N HA -0.095 4.646 4.740 0.003 0.000 0.182 105 N C 1.948 177.412 175.510 -0.077 0.000 1.018 105 N CA 1.247 54.242 53.050 -0.091 0.000 0.876 105 N CB 0.084 38.594 38.487 0.038 0.000 0.972 105 N HN 0.444 nan 8.380 nan 0.000 0.434 106 I N 1.029 121.576 120.570 -0.038 0.000 2.353 106 I HA -0.166 4.006 4.170 0.003 0.000 0.248 106 I C 2.115 178.178 176.117 -0.088 0.000 1.119 106 I CA 0.612 61.896 61.300 -0.027 0.000 1.417 106 I CB -0.021 37.993 38.000 0.023 0.000 1.078 106 I HN 0.046 nan 8.210 nan 0.000 0.421 107 L N -0.331 120.828 121.223 -0.107 0.000 2.141 107 L HA -0.159 4.182 4.340 0.003 0.000 0.209 107 L C 2.534 179.255 176.870 -0.248 0.000 1.094 107 L CA 0.878 55.598 54.840 -0.200 0.000 0.763 107 L CB -0.536 41.494 42.059 -0.048 0.000 0.908 107 L HN 0.106 nan 8.230 nan 0.000 0.437 108 V N -0.536 119.250 119.914 -0.212 0.000 2.427 108 V HA -0.243 3.879 4.120 0.003 0.000 0.248 108 V C 2.466 178.510 176.094 -0.084 0.000 1.051 108 V CA 2.187 64.392 62.300 -0.158 0.000 1.048 108 V CB -0.581 31.111 31.823 -0.218 0.000 0.666 108 V HN 0.456 nan 8.190 nan 0.000 0.456 109 T N 0.011 114.525 114.554 -0.067 0.000 2.985 109 T HA 0.046 4.398 4.350 0.003 0.000 0.266 109 T C 1.828 176.563 174.700 0.059 0.000 1.076 109 T CA 0.925 63.037 62.100 0.020 0.000 1.135 109 T CB -0.098 68.763 68.868 -0.012 0.000 0.890 109 T HN 0.277 nan 8.240 nan 0.000 0.480 110 L N 0.651 121.829 121.223 -0.075 0.000 2.072 110 L HA 0.013 4.354 4.340 0.003 0.000 0.205 110 L C 3.046 179.907 176.870 -0.014 0.000 1.079 110 L CA 1.105 55.929 54.840 -0.028 0.000 0.752 110 L CB -0.636 41.164 42.059 -0.431 0.000 0.906 110 L HN 0.228 nan 8.230 nan 0.000 0.436 111 A N 0.447 123.134 122.820 -0.223 0.000 1.877 111 A HA -0.187 4.135 4.320 0.003 0.000 0.216 111 A C 2.215 179.851 177.584 0.086 0.000 1.186 111 A CA 1.438 53.526 52.037 0.086 0.000 0.620 111 A CB -0.665 18.453 19.000 0.197 0.000 0.822 111 A HN 0.303 nan 8.150 nan 0.000 0.443 112 I N -1.039 119.553 120.570 0.037 0.000 2.118 112 I HA -0.306 3.866 4.170 0.003 0.000 0.241 112 I C 2.445 178.465 176.117 -0.162 0.000 1.070 112 I CA 1.700 62.979 61.300 -0.035 0.000 1.327 112 I CB -0.582 37.401 38.000 -0.028 0.000 1.034 112 I HN 0.466 nan 8.210 nan 0.000 0.405 113 H N -0.818 118.137 119.070 -0.192 0.000 2.502 113 H HA 0.037 4.595 4.556 0.003 0.000 0.283 113 H C 0.037 174.899 175.328 -0.778 0.000 1.015 113 H CA 0.884 56.620 56.048 -0.521 0.000 1.298 113 H CB 0.359 29.700 29.762 -0.702 0.000 1.411 113 H HN 0.255 nan 8.280 nan 0.000 0.556 114 F N 0.485 120.512 119.950 0.129 0.000 2.593 114 F HA 0.243 4.772 4.527 0.002 0.000 0.336 114 F C -1.857 174.073 175.800 0.217 0.000 1.491 114 F CA -1.866 56.229 58.000 0.160 0.000 1.114 114 F CB 1.227 40.359 39.000 0.220 0.000 1.468 114 F HN -0.070 nan 8.300 nan 0.000 0.579 115 P HA -0.110 nan 4.420 nan 0.000 0.220 115 P C 1.343 178.760 177.300 0.196 0.000 1.148 115 P CA 1.252 64.478 63.100 0.209 0.000 0.803 115 P CB 0.492 32.251 31.700 0.099 0.000 0.782 116 S N 0.066 115.878 115.700 0.186 0.000 2.406 116 S HA -0.055 4.417 4.470 0.003 0.000 0.224 116 S C 1.384 176.093 174.600 0.181 0.000 1.030 116 S CA 1.324 59.613 58.200 0.148 0.000 0.958 116 S CB -0.643 62.628 63.200 0.118 0.000 0.811 116 S HN 0.237 nan 8.310 nan 0.000 0.489 117 D N 0.404 120.978 120.400 0.290 0.000 2.249 117 D HA 0.040 4.681 4.640 0.003 0.000 0.205 117 D C 0.347 176.833 176.300 0.309 0.000 0.962 117 D CA 0.398 54.602 54.000 0.339 0.000 0.860 117 D CB -0.029 41.069 40.800 0.497 0.000 0.955 117 D HN 0.233 nan 8.370 nan 0.000 0.505 118 F N 2.887 122.935 119.950 0.163 0.000 2.659 118 F HA 0.156 4.685 4.527 0.003 0.000 0.360 118 F C 0.422 176.218 175.800 -0.007 0.000 1.218 118 F CA -0.746 57.253 58.000 -0.002 0.000 1.317 118 F CB -1.172 37.887 39.000 0.098 0.000 1.697 118 F HN -0.223 nan 8.300 nan 0.000 0.637 119 T N 1.509 115.920 114.554 -0.238 0.000 2.828 119 T HA 0.229 4.581 4.350 0.003 0.000 0.290 119 T C -1.589 172.922 174.700 -0.315 0.000 1.019 119 T CA -1.581 60.396 62.100 -0.205 0.000 1.031 119 T CB 1.091 69.894 68.868 -0.108 0.000 1.001 119 T HN 0.088 nan 8.240 nan 0.000 0.531 120 P HA -0.094 nan 4.420 nan 0.000 0.215 120 P C 1.270 178.475 177.300 -0.159 0.000 1.157 120 P CA 1.104 64.104 63.100 -0.166 0.000 0.874 120 P CB 0.031 31.664 31.700 -0.111 0.000 0.790 121 E N -1.079 119.043 120.200 -0.129 0.000 2.268 121 E HA -0.090 4.262 4.350 0.003 0.000 0.195 121 E C 1.839 178.366 176.600 -0.121 0.000 0.995 121 E CA 0.642 56.980 56.400 -0.103 0.000 0.836 121 E CB -0.593 29.064 29.700 -0.071 0.000 0.763 121 E HN 0.043 nan 8.360 nan 0.000 0.491 122 V N -0.108 119.687 119.914 -0.200 0.000 2.649 122 V HA -0.186 3.935 4.120 0.003 0.000 0.248 122 V C 2.019 177.992 176.094 -0.202 0.000 1.054 122 V CA 1.574 63.718 62.300 -0.261 0.000 1.073 122 V CB -0.358 31.208 31.823 -0.429 0.000 0.699 122 V HN 0.404 nan 8.190 nan 0.000 0.463 123 H N -0.395 118.414 119.070 -0.436 0.000 2.293 123 H HA -0.142 4.416 4.556 0.003 0.000 0.300 123 H C 2.438 177.713 175.328 -0.087 0.000 1.082 123 H CA 1.796 57.653 56.048 -0.318 0.000 1.308 123 H CB 0.204 29.663 29.762 -0.504 0.000 1.375 123 H HN 0.206 nan 8.280 nan 0.000 0.495 124 I N 0.941 121.509 120.570 -0.003 0.000 2.118 124 I HA -0.299 3.873 4.170 0.003 0.000 0.241 124 I C 2.703 178.849 176.117 0.048 0.000 1.070 124 I CA 1.480 62.771 61.300 -0.016 0.000 1.327 124 I CB -1.117 36.851 38.000 -0.053 0.000 1.034 124 I HN 0.442 nan 8.210 nan 0.000 0.405 125 A N -0.105 122.737 122.820 0.037 0.000 1.968 125 A HA -0.096 4.225 4.320 0.003 0.000 0.217 125 A C 2.365 180.024 177.584 0.126 0.000 1.169 125 A CA 1.335 53.406 52.037 0.057 0.000 0.638 125 A CB -0.655 18.352 19.000 0.013 0.000 0.812 125 A HN 0.292 nan 8.150 nan 0.000 0.446 126 V N 0.079 120.088 119.914 0.157 0.000 2.488 126 V HA -0.168 3.953 4.120 0.003 0.000 0.246 126 V C 2.228 178.494 176.094 0.286 0.000 1.046 126 V CA 2.040 64.495 62.300 0.259 0.000 1.053 126 V CB -0.709 31.271 31.823 0.262 0.000 0.679 126 V HN 0.564 nan 8.190 nan 0.000 0.458 127 D N 0.683 121.241 120.400 0.263 0.000 2.087 127 D HA -0.196 4.445 4.640 0.003 0.000 0.192 127 D C 2.240 178.631 176.300 0.152 0.000 0.993 127 D CA 1.572 55.707 54.000 0.226 0.000 0.828 127 D CB -0.128 40.812 40.800 0.234 0.000 0.968 127 D HN 0.290 nan 8.370 nan 0.000 0.448 128 K N -0.851 119.630 120.400 0.134 0.000 2.074 128 K HA -0.193 4.129 4.320 0.003 0.000 0.209 128 K C 2.183 178.863 176.600 0.134 0.000 1.048 128 K CA 1.197 57.546 56.287 0.103 0.000 0.926 128 K CB -0.411 32.140 32.500 0.085 0.000 0.713 128 K HN 0.237 nan 8.250 nan 0.000 0.444 129 F N 1.281 121.242 119.950 0.019 0.000 2.146 129 F HA -0.139 4.390 4.527 0.002 0.000 0.298 129 F C 1.747 177.536 175.800 -0.018 0.000 1.096 129 F CA 0.911 58.909 58.000 -0.002 0.000 1.275 129 F CB -0.165 38.841 39.000 0.010 0.000 1.008 129 F HN -0.133 nan 8.300 nan 0.000 0.480 130 L N 0.601 121.761 121.223 -0.106 0.000 2.141 130 L HA -0.015 4.327 4.340 0.003 0.000 0.209 130 L C 2.646 179.402 176.870 -0.191 0.000 1.094 130 L CA 1.752 56.463 54.840 -0.215 0.000 0.763 130 L CB -1.736 40.321 42.059 -0.003 0.000 0.908 130 L HN 0.275 nan 8.230 nan 0.000 0.437 131 A N -1.082 121.681 122.820 -0.095 0.000 1.929 131 A HA -0.023 4.298 4.320 0.003 0.000 0.216 131 A C 2.412 179.911 177.584 -0.143 0.000 1.176 131 A CA 1.380 53.364 52.037 -0.088 0.000 0.628 131 A CB -0.656 18.326 19.000 -0.030 0.000 0.816 131 A HN 0.365 nan 8.150 nan 0.000 0.444 132 A N -0.802 121.927 122.820 -0.151 0.000 2.014 132 A HA 0.137 4.458 4.320 0.003 0.000 0.218 132 A C 2.095 179.527 177.584 -0.252 0.000 1.163 132 A CA 1.471 53.414 52.037 -0.156 0.000 0.652 132 A CB -0.504 18.449 19.000 -0.080 0.000 0.808 132 A HN 0.315 nan 8.150 nan 0.000 0.449 133 V N -0.467 119.216 119.914 -0.385 0.000 2.591 133 V HA -0.126 3.996 4.120 0.003 0.000 0.249 133 V C 2.666 178.501 176.094 -0.432 0.000 1.053 133 V CA 2.071 64.104 62.300 -0.445 0.000 1.068 133 V CB -0.270 31.183 31.823 -0.618 0.000 0.689 133 V HN 0.543 nan 8.190 nan 0.000 0.462 134 S N 0.538 115.990 115.700 -0.413 0.000 2.371 134 S HA -0.076 4.396 4.470 0.003 0.000 0.224 134 S C 2.168 176.482 174.600 -0.476 0.000 1.029 134 S CA 1.282 59.165 58.200 -0.527 0.000 0.978 134 S CB -0.328 62.696 63.200 -0.295 0.000 0.833 134 S HN 0.624 nan 8.310 nan 0.000 0.466 135 A N 1.293 123.935 122.820 -0.296 0.000 2.014 135 A HA 0.294 4.616 4.320 0.003 0.000 0.218 135 A C 2.248 179.700 177.584 -0.221 0.000 1.163 135 A CA 1.361 53.265 52.037 -0.222 0.000 0.652 135 A CB -0.755 18.159 19.000 -0.143 0.000 0.808 135 A HN 0.480 nan 8.150 nan 0.000 0.449 136 A N -0.175 122.502 122.820 -0.238 0.000 1.897 136 A HA 0.045 4.366 4.320 0.003 0.000 0.215 136 A C 2.091 179.546 177.584 -0.214 0.000 1.181 136 A CA 1.228 53.151 52.037 -0.189 0.000 0.620 136 A CB -0.517 18.378 19.000 -0.176 0.000 0.821 136 A HN 0.436 nan 8.150 nan 0.000 0.443 137 L N -0.861 120.147 121.223 -0.359 0.000 2.131 137 L HA -0.166 4.176 4.340 0.003 0.000 0.210 137 L C 2.617 179.305 176.870 -0.304 0.000 1.092 137 L CA 1.094 55.679 54.840 -0.424 0.000 0.759 137 L CB -0.365 41.186 42.059 -0.848 0.000 0.903 137 L HN 0.456 nan 8.230 nan 0.000 0.435 138 A N -1.473 121.130 122.820 -0.362 0.000 2.278 138 A HA -0.087 4.234 4.320 0.003 0.000 0.212 138 A C 1.530 179.065 177.584 -0.082 0.000 1.213 138 A CA 0.426 52.274 52.037 -0.316 0.000 0.840 138 A CB -0.315 18.465 19.000 -0.367 0.000 0.866 138 A HN 0.287 nan 8.150 nan 0.000 0.489 139 D N 0.246 120.636 120.400 -0.017 0.000 2.117 139 D HA -0.104 4.537 4.640 0.003 0.000 0.197 139 D C 1.292 177.669 176.300 0.129 0.000 0.987 139 D CA 1.048 55.069 54.000 0.036 0.000 0.829 139 D CB 0.210 41.011 40.800 0.003 0.000 0.961 139 D HN 0.077 nan 8.370 nan 0.000 0.460 140 K N -0.170 120.336 120.400 0.176 0.000 2.476 140 K HA 0.017 4.338 4.320 0.003 0.000 0.196 140 K C 0.809 177.540 176.600 0.218 0.000 1.025 140 K CA 0.013 56.417 56.287 0.195 0.000 1.138 140 K CB -0.522 32.067 32.500 0.148 0.000 0.860 140 K HN 0.367 nan 8.250 nan 0.000 0.515 141 Y N 1.314 121.630 120.300 0.027 0.000 2.263 141 Y HA -0.128 4.424 4.550 0.003 0.000 0.292 141 Y C 1.052 177.033 175.900 0.135 0.000 1.130 141 Y CA 0.793 58.927 58.100 0.056 0.000 1.179 141 Y CB 0.210 38.686 38.460 0.027 0.000 0.998 141 Y HN 0.140 nan 8.280 nan 0.000 0.532 142 R N 0.000 120.649 120.500 0.249 0.000 2.786 142 R HA 0.000 4.342 4.340 0.003 0.000 0.208 142 R CA 0.000 56.200 56.100 0.166 0.000 0.921 142 R CB 0.000 30.386 30.300 0.144 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535