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 2onf_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXHVYESDVS WIDDRRTEVS VGDHRIEVDS PPEFGGPEGQ LYPETLFPSV DATA SEQUENCE LASCLLTTFL EFKDRXGINL KSWNSHVTAE LGPSPEKGFK FHRIKIHVKI DATA SEQUENCE GVNDEDKEKI PRAXQLAEKY CFISRAIRNN VEEIVDYEFV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 0 G C 0.000 174.881 174.900 -0.031 0.000 0.946 0 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 3 V N 6.324 126.267 119.914 0.049 0.000 2.417 3 V HA 0.353 4.482 4.120 0.015 0.000 0.291 3 V C -0.719 175.306 176.094 -0.114 0.000 1.024 3 V CA -0.461 61.844 62.300 0.007 0.000 0.861 3 V CB 1.078 32.885 31.823 -0.026 0.000 0.985 3 V HN 0.530 nan 8.190 nan 0.000 0.436 4 Y N 2.739 123.100 120.300 0.102 0.000 2.341 4 Y HA 0.581 5.140 4.550 0.015 0.000 0.338 4 Y C 0.399 176.330 175.900 0.051 0.000 0.965 4 Y CA -0.603 57.537 58.100 0.066 0.000 1.108 4 Y CB 1.778 40.252 38.460 0.023 0.000 1.180 4 Y HN 0.595 nan 8.280 nan 0.000 0.458 5 E N 1.690 121.992 120.200 0.170 0.000 2.277 5 E HA 0.759 5.118 4.350 0.015 0.000 0.266 5 E C -1.028 175.637 176.600 0.107 0.000 0.901 5 E CA -0.810 55.656 56.400 0.111 0.000 0.782 5 E CB 2.223 31.965 29.700 0.070 0.000 1.228 5 E HN 0.646 nan 8.360 nan 0.000 0.424 6 S N 1.231 116.982 115.700 0.084 0.000 2.643 6 S HA 0.514 4.993 4.470 0.015 0.000 0.270 6 S C -1.591 173.047 174.600 0.063 0.000 1.166 6 S CA -1.098 57.149 58.200 0.077 0.000 0.815 6 S CB 1.907 65.155 63.200 0.079 0.000 1.139 6 S HN 0.396 nan 8.310 nan 0.000 0.472 7 D N -0.061 120.376 120.400 0.061 0.000 2.732 7 D HA 0.635 5.283 4.640 0.015 0.000 0.229 7 D C -1.418 174.918 176.300 0.060 0.000 1.152 7 D CA -0.395 53.639 54.000 0.056 0.000 0.854 7 D CB 2.373 43.204 40.800 0.051 0.000 1.590 7 D HN 0.444 nan 8.370 nan 0.000 0.468 8 V N 1.291 121.242 119.914 0.062 0.000 2.612 8 V HA 0.388 4.517 4.120 0.015 0.000 0.301 8 V C -0.229 175.916 176.094 0.085 0.000 1.059 8 V CA -0.592 61.751 62.300 0.071 0.000 0.886 8 V CB 1.701 33.564 31.823 0.066 0.000 1.007 8 V HN 0.725 nan 8.190 nan 0.000 0.426 9 S N 3.057 118.818 115.700 0.101 0.000 2.638 9 S HA 0.758 5.237 4.470 0.015 0.000 0.302 9 S C -1.299 173.427 174.600 0.210 0.000 1.096 9 S CA -0.739 57.544 58.200 0.137 0.000 0.953 9 S CB 2.100 65.362 63.200 0.103 0.000 1.107 9 S HN 0.757 nan 8.310 nan 0.000 0.503 10 W N 2.604 123.916 121.300 0.021 0.000 2.322 10 W HA 0.511 5.180 4.660 0.015 0.000 0.307 10 W C 0.335 176.867 176.519 0.022 0.000 1.220 10 W CA -1.662 55.696 57.345 0.022 0.000 1.210 10 W CB -0.200 29.270 29.460 0.018 0.000 1.223 10 W HN 0.713 nan 8.180 nan 0.000 0.511 11 I N 3.375 123.848 120.570 -0.161 0.000 2.185 11 I HA -0.047 4.132 4.170 0.015 0.000 0.235 11 I C 0.161 175.830 176.117 -0.747 0.000 1.069 11 I CA 1.268 62.377 61.300 -0.318 0.000 1.354 11 I CB -0.172 37.749 38.000 -0.132 0.000 1.093 11 I HN 0.415 nan 8.210 nan 0.000 0.411 12 D N -2.689 117.228 120.400 -0.805 0.000 2.808 12 D HA 0.161 4.810 4.640 0.015 0.000 0.294 12 D C -0.595 175.673 176.300 -0.052 0.000 1.278 12 D CA -0.602 52.904 54.000 -0.823 0.000 0.756 12 D CB 0.767 41.305 40.800 -0.436 0.000 1.271 12 D HN 0.011 nan 8.370 nan 0.000 0.425 13 D N -0.640 119.890 120.400 0.216 0.000 3.740 13 D HA -0.228 4.421 4.640 0.015 0.000 0.147 13 D C 0.113 176.664 176.300 0.418 0.000 0.885 13 D CA 1.053 55.230 54.000 0.294 0.000 1.051 13 D CB -0.403 40.479 40.800 0.138 0.000 0.480 13 D HN 0.547 nan 8.370 nan 0.000 0.469 14 R N 1.507 122.163 120.500 0.261 0.000 2.935 14 R HA 0.302 4.651 4.340 0.015 0.000 0.354 14 R C -0.083 176.353 176.300 0.227 0.000 1.206 14 R CA -0.061 56.175 56.100 0.227 0.000 1.082 14 R CB 0.295 30.680 30.300 0.142 0.000 1.431 14 R HN 0.245 nan 8.270 nan 0.000 0.582 15 R N 0.431 121.097 120.500 0.276 0.000 2.534 15 R HA 0.337 4.686 4.340 0.015 0.000 0.301 15 R C -0.008 176.435 176.300 0.237 0.000 0.961 15 R CA -0.385 55.835 56.100 0.200 0.000 0.871 15 R CB 2.251 32.617 30.300 0.109 0.000 1.170 15 R HN 0.067 nan 8.270 nan 0.000 0.446 16 T N -1.318 113.346 114.554 0.183 0.000 2.924 16 T HA 0.382 4.740 4.350 0.015 0.000 0.291 16 T C -0.542 174.224 174.700 0.109 0.000 1.045 16 T CA -0.866 61.337 62.100 0.171 0.000 1.015 16 T CB 2.262 71.224 68.868 0.157 0.000 1.103 16 T HN 0.584 nan 8.240 nan 0.000 0.496 17 E N 1.757 122.015 120.200 0.096 0.000 2.185 17 E HA 0.532 4.891 4.350 0.015 0.000 0.261 17 E C -1.267 175.376 176.600 0.071 0.000 0.879 17 E CA -0.890 55.552 56.400 0.069 0.000 0.756 17 E CB 1.599 31.329 29.700 0.049 0.000 1.152 17 E HN 0.573 nan 8.360 nan 0.000 0.416 18 V N 3.657 123.611 119.914 0.067 0.000 2.432 18 V HA 0.227 4.356 4.120 0.015 0.000 0.275 18 V C 0.060 176.195 176.094 0.068 0.000 1.043 18 V CA -0.256 62.084 62.300 0.066 0.000 0.925 18 V CB 1.278 33.138 31.823 0.063 0.000 0.985 18 V HN 0.613 nan 8.190 nan 0.000 0.466 19 S N 5.115 120.856 115.700 0.069 0.000 2.530 19 S HA 0.712 5.191 4.470 0.015 0.000 0.322 19 S C -1.018 173.632 174.600 0.083 0.000 1.085 19 S CA -0.473 57.770 58.200 0.072 0.000 1.096 19 S CB 1.212 64.446 63.200 0.056 0.000 0.988 19 S HN 0.473 nan 8.310 nan 0.000 0.466 20 V N 5.499 125.479 119.914 0.110 0.000 2.488 20 V HA 0.671 4.800 4.120 0.015 0.000 0.293 20 V C 1.133 177.327 176.094 0.166 0.000 1.027 20 V CA 0.147 62.523 62.300 0.127 0.000 0.862 20 V CB 0.558 32.455 31.823 0.122 0.000 1.008 20 V HN 1.318 nan 8.190 nan 0.000 0.428 21 G N 4.905 113.775 108.800 0.116 0.000 2.629 21 G HA2 -0.292 3.677 3.960 0.015 0.000 0.313 21 G HA3 -0.292 3.677 3.960 0.015 0.000 0.313 21 G C 0.375 175.285 174.900 0.016 0.000 1.217 21 G CA 0.858 46.005 45.100 0.078 0.000 0.994 21 G HN 0.641 nan 8.290 nan 0.000 0.549 22 D N 1.441 121.787 120.400 -0.091 0.000 2.363 22 D HA 0.189 4.837 4.640 0.015 0.000 0.214 22 D C 0.566 176.716 176.300 -0.249 0.000 1.093 22 D CA 0.232 54.126 54.000 -0.175 0.000 0.837 22 D CB -0.093 40.572 40.800 -0.225 0.000 0.948 22 D HN 0.551 nan 8.370 nan 0.000 0.507 23 H N 0.920 120.002 119.070 0.021 0.000 2.472 23 H HA 0.456 5.021 4.556 0.015 0.000 0.335 23 H C 0.476 175.816 175.328 0.020 0.000 1.136 23 H CA -0.160 55.899 56.048 0.018 0.000 1.264 23 H CB 1.465 31.238 29.762 0.019 0.000 1.486 23 H HN -0.261 nan 8.280 nan 0.000 0.517 24 R N 2.657 123.236 120.500 0.133 0.000 2.514 24 R HA 0.455 4.804 4.340 0.015 0.000 0.296 24 R C -0.638 175.704 176.300 0.071 0.000 1.012 24 R CA -0.526 55.623 56.100 0.081 0.000 0.897 24 R CB 1.659 31.987 30.300 0.048 0.000 1.184 24 R HN 0.587 nan 8.270 nan 0.000 0.440 25 I N 1.057 121.664 120.570 0.061 0.000 2.465 25 I HA 0.291 4.470 4.170 0.015 0.000 0.291 25 I C 0.286 176.426 176.117 0.039 0.000 1.014 25 I CA -0.913 60.413 61.300 0.043 0.000 1.093 25 I CB 2.527 40.549 38.000 0.036 0.000 1.267 25 I HN 0.434 nan 8.210 nan 0.000 0.431 26 E N 5.776 125.993 120.200 0.028 0.000 2.223 26 E HA 0.441 4.799 4.350 0.015 0.000 0.282 26 E C -1.550 175.068 176.600 0.030 0.000 1.046 26 E CA -0.406 56.014 56.400 0.033 0.000 0.857 26 E CB 1.187 30.901 29.700 0.024 0.000 1.055 26 E HN 0.403 nan 8.360 nan 0.000 0.409 27 V N 5.569 125.521 119.914 0.063 0.000 2.482 27 V HA 0.311 4.440 4.120 0.015 0.000 0.295 27 V C -0.690 175.489 176.094 0.142 0.000 1.026 27 V CA -0.904 61.445 62.300 0.083 0.000 0.856 27 V CB 1.723 33.599 31.823 0.089 0.000 1.001 27 V HN 0.744 nan 8.190 nan 0.000 0.424 28 D N 1.737 122.265 120.400 0.213 0.000 2.414 28 D HA 0.503 5.152 4.640 0.015 0.000 0.241 28 D C -0.066 176.436 176.300 0.338 0.000 1.008 28 D CA -0.501 53.664 54.000 0.275 0.000 1.001 28 D CB 1.945 42.919 40.800 0.291 0.000 1.277 28 D HN 0.408 nan 8.370 nan 0.000 0.538 29 S N 1.445 117.271 115.700 0.210 0.000 2.572 29 S HA 0.265 4.744 4.470 0.015 0.000 0.279 29 S C -2.166 172.412 174.600 -0.036 0.000 1.341 29 S CA -0.675 57.597 58.200 0.119 0.000 1.043 29 S CB 0.527 63.783 63.200 0.093 0.000 0.887 29 S HN 0.319 nan 8.310 nan 0.000 0.516 30 P HA 0.264 nan 4.420 nan 0.000 0.276 30 P C -2.235 174.805 177.300 -0.434 0.000 1.252 30 P CA -1.807 60.730 63.100 -0.938 0.000 0.802 30 P CB -0.028 31.192 31.700 -0.799 0.000 1.035 31 P HA -0.232 nan 4.420 nan 0.000 0.217 31 P C 1.464 178.609 177.300 -0.258 0.000 1.151 31 P CA 1.933 64.902 63.100 -0.219 0.000 0.849 31 P CB -0.313 31.292 31.700 -0.158 0.000 0.787 32 E N -1.304 118.645 120.200 -0.418 0.000 2.265 32 E HA -0.156 4.202 4.350 0.015 0.000 0.196 32 E C 0.570 176.744 176.600 -0.711 0.000 0.996 32 E CA 1.011 57.053 56.400 -0.597 0.000 0.832 32 E CB -0.793 28.423 29.700 -0.807 0.000 0.756 32 E HN 0.222 nan 8.360 nan 0.000 0.491 33 F N -0.100 119.737 119.950 -0.190 0.000 2.668 33 F HA 0.460 4.995 4.527 0.014 0.000 0.301 33 F C 1.300 177.042 175.800 -0.096 0.000 1.106 33 F CA -0.082 57.826 58.000 -0.153 0.000 1.289 33 F CB 1.402 40.291 39.000 -0.185 0.000 1.006 33 F HN 0.188 nan 8.300 nan 0.000 0.535 34 G N -0.137 108.671 108.800 0.014 0.000 2.176 34 G HA2 -0.145 3.824 3.960 0.015 0.000 0.232 34 G HA3 -0.145 3.824 3.960 0.015 0.000 0.232 34 G C 0.698 175.615 174.900 0.028 0.000 0.986 34 G CA -0.296 44.817 45.100 0.022 0.000 0.643 34 G HN 0.748 nan 8.290 nan 0.000 0.522 35 G N 0.041 108.847 108.800 0.010 0.000 2.557 35 G HA2 0.725 4.694 3.960 0.015 0.000 0.292 35 G HA3 0.725 4.694 3.960 0.015 0.000 0.292 35 G C -2.039 172.888 174.900 0.045 0.000 1.237 35 G CA -0.606 44.519 45.100 0.042 0.000 0.978 35 G HN 0.260 nan 8.290 nan 0.000 0.498 36 P HA 0.255 nan 4.420 nan 0.000 0.281 36 P C -0.361 177.054 177.300 0.192 0.000 1.249 36 P CA -0.396 62.779 63.100 0.125 0.000 0.810 36 P CB 1.445 33.221 31.700 0.127 0.000 1.008 37 E N 0.044 120.327 120.200 0.139 0.000 2.390 37 E HA 0.340 4.699 4.350 0.015 0.000 0.261 37 E C 0.905 177.602 176.600 0.162 0.000 1.076 37 E CA 0.277 56.776 56.400 0.165 0.000 0.905 37 E CB -0.073 29.679 29.700 0.087 0.000 0.984 37 E HN 0.793 nan 8.360 nan 0.000 0.427 38 G N 1.581 110.473 108.800 0.153 0.000 2.160 38 G HA2 -0.231 3.738 3.960 0.015 0.000 0.251 38 G HA3 -0.231 3.738 3.960 0.015 0.000 0.251 38 G C 0.016 174.893 174.900 -0.038 0.000 1.008 38 G CA 0.065 45.195 45.100 0.050 0.000 0.724 38 G HN 0.310 nan 8.290 nan 0.000 0.514 39 Q N -1.058 118.652 119.800 -0.150 0.000 2.495 39 Q HA 0.687 5.036 4.340 0.015 0.000 0.283 39 Q C 0.670 176.199 176.000 -0.785 0.000 1.097 39 Q CA -0.891 54.724 55.803 -0.315 0.000 0.836 39 Q CB 1.330 29.995 28.738 -0.122 0.000 1.426 39 Q HN 0.318 nan 8.270 nan 0.000 0.459 40 L N 1.234 122.153 121.223 -0.506 0.000 2.417 40 L HA 0.298 4.647 4.340 0.015 0.000 0.268 40 L C -0.776 175.793 176.870 -0.501 0.000 1.158 40 L CA -0.189 54.376 54.840 -0.459 0.000 0.819 40 L CB 0.032 41.996 42.059 -0.158 0.000 1.112 40 L HN 0.440 nan 8.230 nan 0.000 0.458 41 Y N 0.919 121.268 120.300 0.082 0.000 2.576 41 Y HA 0.355 4.914 4.550 0.015 0.000 0.346 41 Y C -1.873 174.105 175.900 0.130 0.000 1.018 41 Y CA -2.486 55.675 58.100 0.102 0.000 1.050 41 Y CB 0.585 39.109 38.460 0.107 0.000 1.280 41 Y HN 0.325 nan 8.280 nan 0.000 0.474 42 P HA -0.127 nan 4.420 nan 0.000 0.218 42 P C 0.648 178.194 177.300 0.409 0.000 1.148 42 P CA 1.630 64.905 63.100 0.291 0.000 0.822 42 P CB 0.433 32.264 31.700 0.220 0.000 0.784 43 E N -1.059 119.392 120.200 0.420 0.000 2.204 43 E HA -0.137 4.222 4.350 0.015 0.000 0.195 43 E C 1.830 178.671 176.600 0.402 0.000 0.990 43 E CA 1.937 58.638 56.400 0.502 0.000 0.821 43 E CB -0.989 28.914 29.700 0.338 0.000 0.750 43 E HN 0.441 nan 8.360 nan 0.000 0.477 44 T N -2.106 112.625 114.554 0.294 0.000 3.034 44 T HA 0.084 4.442 4.350 0.015 0.000 0.248 44 T C 1.675 176.425 174.700 0.084 0.000 1.040 44 T CA -0.112 62.081 62.100 0.155 0.000 1.107 44 T CB -0.199 68.744 68.868 0.124 0.000 0.932 44 T HN 0.025 nan 8.240 nan 0.000 0.474 45 L N 0.794 122.094 121.223 0.129 0.000 2.072 45 L HA 0.261 4.610 4.340 0.015 0.000 0.205 45 L C 2.057 178.998 176.870 0.118 0.000 1.079 45 L CA 1.250 56.146 54.840 0.094 0.000 0.752 45 L CB -1.205 40.913 42.059 0.098 0.000 0.906 45 L HN 0.331 nan 8.230 nan 0.000 0.436 46 F N 1.786 121.763 119.950 0.045 0.000 2.075 46 F HA -0.042 4.494 4.527 0.014 0.000 0.297 46 F C -0.682 175.062 175.800 -0.093 0.000 1.113 46 F CA 0.990 58.987 58.000 -0.005 0.000 1.218 46 F CB -2.183 36.843 39.000 0.044 0.000 0.984 46 F HN 0.145 nan 8.300 nan 0.000 0.472 47 P HA -0.109 nan 4.420 nan 0.000 0.218 47 P C 1.915 178.992 177.300 -0.372 0.000 1.149 47 P CA 2.114 64.757 63.100 -0.761 0.000 0.817 47 P CB -0.163 31.193 31.700 -0.573 0.000 0.785 48 S N -0.613 114.964 115.700 -0.205 0.000 2.368 48 S HA -0.086 4.393 4.470 0.015 0.000 0.224 48 S C 1.982 176.527 174.600 -0.092 0.000 1.029 48 S CA 1.184 59.315 58.200 -0.116 0.000 0.988 48 S CB -1.153 62.010 63.200 -0.062 0.000 0.838 48 S HN -0.020 nan 8.310 nan 0.000 0.462 49 V N 2.073 121.944 119.914 -0.070 0.000 2.515 49 V HA -0.106 4.023 4.120 0.015 0.000 0.250 49 V C 2.218 178.282 176.094 -0.049 0.000 1.058 49 V CA 1.229 63.510 62.300 -0.032 0.000 1.064 49 V CB -0.746 31.098 31.823 0.034 0.000 0.675 49 V HN 0.355 nan 8.190 nan 0.000 0.461 50 L N 1.389 122.542 121.223 -0.117 0.000 1.990 50 L HA -0.180 4.169 4.340 0.015 0.000 0.213 50 L C 2.433 179.252 176.870 -0.085 0.000 1.072 50 L CA 2.644 57.409 54.840 -0.124 0.000 0.755 50 L CB -0.954 40.932 42.059 -0.289 0.000 0.889 50 L HN 0.221 nan 8.230 nan 0.000 0.432 51 A N -1.715 121.048 122.820 -0.095 0.000 1.930 51 A HA -0.131 4.198 4.320 0.015 0.000 0.217 51 A C 2.341 179.921 177.584 -0.006 0.000 1.175 51 A CA 1.700 53.721 52.037 -0.026 0.000 0.627 51 A CB -0.847 18.137 19.000 -0.027 0.000 0.815 51 A HN 0.556 nan 8.150 nan 0.000 0.443 52 S N -1.053 114.624 115.700 -0.040 0.000 2.356 52 S HA -0.222 4.257 4.470 0.015 0.000 0.223 52 S C 2.025 176.569 174.600 -0.093 0.000 1.032 52 S CA 1.337 59.499 58.200 -0.063 0.000 1.005 52 S CB -0.880 62.282 63.200 -0.063 0.000 0.867 52 S HN 0.767 nan 8.310 nan 0.000 0.449 53 C N 1.420 120.671 119.300 -0.081 0.000 2.425 53 C HA 0.035 4.504 4.460 0.015 0.000 0.277 53 C C 2.476 177.401 174.990 -0.109 0.000 1.280 53 C CA 0.687 59.638 59.018 -0.111 0.000 1.744 53 C CB -1.427 26.265 27.740 -0.081 0.000 1.989 53 C HN 0.568 nan 8.230 nan 0.000 0.491 54 L N 0.916 122.110 121.223 -0.047 0.000 2.046 54 L HA -0.051 4.298 4.340 0.015 0.000 0.208 54 L C 2.220 179.076 176.870 -0.023 0.000 1.077 54 L CA 2.185 57.034 54.840 0.014 0.000 0.747 54 L CB -0.924 41.185 42.059 0.083 0.000 0.896 54 L HN 0.427 nan 8.230 nan 0.000 0.432 55 L N -0.667 120.468 121.223 -0.147 0.000 2.005 55 L HA -0.139 4.210 4.340 0.015 0.000 0.207 55 L C 2.605 179.261 176.870 -0.357 0.000 1.072 55 L CA 2.576 57.105 54.840 -0.520 0.000 0.744 55 L CB -1.490 40.185 42.059 -0.640 0.000 0.895 55 L HN 0.596 nan 8.230 nan 0.000 0.433 56 T N -4.208 110.200 114.554 -0.243 0.000 2.803 56 T HA -0.183 4.176 4.350 0.015 0.000 0.269 56 T C 1.722 176.312 174.700 -0.184 0.000 1.052 56 T CA 1.902 63.880 62.100 -0.204 0.000 1.136 56 T CB -1.299 67.459 68.868 -0.183 0.000 0.864 56 T HN 0.450 nan 8.240 nan 0.000 0.467 57 T N 1.255 115.720 114.554 -0.148 0.000 2.777 57 T HA 0.054 4.413 4.350 0.015 0.000 0.266 57 T C 1.335 176.067 174.700 0.052 0.000 1.040 57 T CA 1.146 63.194 62.100 -0.086 0.000 1.141 57 T CB -0.664 68.197 68.868 -0.011 0.000 0.868 57 T HN 0.441 nan 8.240 nan 0.000 0.444 58 F N 2.015 121.933 119.950 -0.053 0.000 2.126 58 F HA -0.096 4.440 4.527 0.016 0.000 0.299 58 F C 1.880 177.637 175.800 -0.071 0.000 1.096 58 F CA 1.156 59.152 58.000 -0.006 0.000 1.255 58 F CB -0.513 38.369 39.000 -0.196 0.000 0.997 58 F HN 0.038 nan 8.300 nan 0.000 0.479 59 L N 0.035 121.182 121.223 -0.127 0.000 2.079 59 L HA -0.231 4.118 4.340 0.015 0.000 0.210 59 L C 2.452 179.160 176.870 -0.270 0.000 1.081 59 L CA 1.721 56.446 54.840 -0.193 0.000 0.752 59 L CB -0.874 41.094 42.059 -0.152 0.000 0.896 59 L HN 0.182 nan 8.230 nan 0.000 0.433 60 E N 0.614 120.626 120.200 -0.312 0.000 2.038 60 E HA -0.242 4.117 4.350 0.015 0.000 0.195 60 E C 1.944 178.241 176.600 -0.504 0.000 1.000 60 E CA 1.870 58.012 56.400 -0.430 0.000 0.803 60 E CB -0.320 29.035 29.700 -0.575 0.000 0.750 60 E HN 0.348 nan 8.360 nan 0.000 0.448 61 F N 1.140 120.903 119.950 -0.311 0.000 2.216 61 F HA -0.063 4.484 4.527 0.035 0.000 0.300 61 F C 2.303 177.868 175.800 -0.391 0.000 1.085 61 F CA 1.243 59.046 58.000 -0.328 0.000 1.326 61 F CB -0.484 38.326 39.000 -0.316 0.000 1.027 61 F HN 0.063 nan 8.300 nan 0.000 0.497 62 K N 0.834 120.977 120.400 -0.429 0.000 2.009 62 K HA -0.203 4.126 4.320 0.015 0.000 0.210 62 K C 1.525 178.020 176.600 -0.174 0.000 1.049 62 K CA 2.096 58.158 56.287 -0.375 0.000 0.929 62 K CB -0.588 31.665 32.500 -0.410 0.000 0.714 62 K HN 0.149 nan 8.250 nan 0.000 0.440 63 D N 0.567 120.863 120.400 -0.172 0.000 2.117 63 D HA -0.088 4.560 4.640 0.015 0.000 0.197 63 D C 1.056 177.292 176.300 -0.106 0.000 0.987 63 D CA 0.822 54.749 54.000 -0.121 0.000 0.829 63 D CB -0.087 40.635 40.800 -0.128 0.000 0.961 63 D HN 0.203 nan 8.370 nan 0.000 0.460 67 I N 1.574 122.138 120.570 -0.010 0.000 2.371 67 I HA 0.185 4.364 4.170 0.015 0.000 0.290 67 I C 0.404 176.540 176.117 0.032 0.000 1.028 67 I CA -0.513 60.800 61.300 0.022 0.000 1.345 67 I CB 1.370 39.395 38.000 0.042 0.000 1.407 67 I HN 0.186 nan 8.210 nan 0.000 0.501 68 N N 7.560 126.284 118.700 0.039 0.000 2.602 68 N HA 0.119 4.868 4.740 0.015 0.000 0.238 68 N C -0.906 174.650 175.510 0.076 0.000 1.084 68 N CA -0.707 52.369 53.050 0.043 0.000 0.952 68 N CB 0.581 39.084 38.487 0.026 0.000 1.244 68 N HN 0.383 nan 8.380 nan 0.000 0.512 69 L N 4.100 125.386 121.223 0.105 0.000 2.360 69 L HA 0.169 4.518 4.340 0.015 0.000 0.276 69 L C 1.023 177.962 176.870 0.116 0.000 1.121 69 L CA 0.470 55.404 54.840 0.158 0.000 0.845 69 L CB 0.845 43.038 42.059 0.223 0.000 1.143 69 L HN 0.419 nan 8.230 nan 0.000 0.452 70 K N 1.923 122.392 120.400 0.115 0.000 2.244 70 K HA 0.228 4.557 4.320 0.015 0.000 0.200 70 K C -0.084 176.575 176.600 0.098 0.000 1.052 70 K CA 0.725 57.064 56.287 0.087 0.000 0.980 70 K CB 0.319 32.861 32.500 0.069 0.000 0.838 70 K HN 0.766 nan 8.250 nan 0.000 0.481 71 S N -0.804 114.974 115.700 0.131 0.000 2.567 71 S HA 0.438 4.917 4.470 0.015 0.000 0.270 71 S C -2.161 172.572 174.600 0.222 0.000 1.152 71 S CA -1.106 57.179 58.200 0.142 0.000 0.835 71 S CB 1.634 64.891 63.200 0.094 0.000 1.115 71 S HN 0.289 nan 8.310 nan 0.000 0.459 72 W N 2.655 123.942 121.300 -0.022 0.000 3.216 72 W HA 0.494 5.158 4.660 0.008 0.000 0.335 72 W C -2.318 174.168 176.519 -0.054 0.000 1.077 72 W CA -0.397 56.908 57.345 -0.068 0.000 1.252 72 W CB 1.334 30.735 29.460 -0.099 0.000 1.312 72 W HN 0.867 nan 8.180 nan 0.000 0.446 73 N N 3.719 122.401 118.700 -0.031 0.000 2.296 73 N HA 0.424 5.173 4.740 0.015 0.000 0.294 73 N C -1.099 174.310 175.510 -0.167 0.000 1.033 73 N CA -0.144 52.907 53.050 0.002 0.000 0.839 73 N CB 2.540 41.029 38.487 0.004 0.000 1.395 73 N HN 0.336 nan 8.380 nan 0.000 0.479 74 S N 0.402 116.083 115.700 -0.031 0.000 2.536 74 S HA 0.380 4.859 4.470 0.015 0.000 0.287 74 S C -1.142 173.493 174.600 0.059 0.000 1.101 74 S CA -0.735 57.425 58.200 -0.067 0.000 0.950 74 S CB 2.097 65.281 63.200 -0.027 0.000 1.056 74 S HN 0.638 nan 8.310 nan 0.000 0.481 75 H N 1.263 120.322 119.070 -0.019 0.000 2.476 75 H HA 0.682 5.246 4.556 0.014 0.000 0.328 75 H C -1.115 174.217 175.328 0.006 0.000 1.073 75 H CA -0.476 55.577 56.048 0.008 0.000 1.229 75 H CB 1.302 31.078 29.762 0.023 0.000 1.432 75 H HN 0.599 nan 8.280 nan 0.000 0.477 76 V N 5.341 124.940 119.914 -0.526 0.000 2.398 76 V HA 0.349 4.478 4.120 0.015 0.000 0.286 76 V C -0.184 175.667 176.094 -0.404 0.000 1.026 76 V CA -0.613 61.481 62.300 -0.343 0.000 0.868 76 V CB 1.628 33.309 31.823 -0.237 0.000 0.982 76 V HN 0.930 nan 8.190 nan 0.000 0.443 77 T N 4.374 118.810 114.554 -0.197 0.000 2.892 77 T HA 0.680 5.039 4.350 0.015 0.000 0.311 77 T C -0.122 174.553 174.700 -0.041 0.000 1.033 77 T CA -0.266 61.781 62.100 -0.089 0.000 0.991 77 T CB 1.354 70.223 68.868 0.001 0.000 0.981 77 T HN 0.887 nan 8.240 nan 0.000 0.457 78 A N 3.337 126.153 122.820 -0.006 0.000 2.317 78 A HA 0.727 5.056 4.320 0.015 0.000 0.327 78 A C -0.262 177.436 177.584 0.191 0.000 1.178 78 A CA -0.803 51.274 52.037 0.067 0.000 0.817 78 A CB 0.821 19.841 19.000 0.033 0.000 1.189 78 A HN 0.776 nan 8.150 nan 0.000 0.489 79 E N 1.361 121.716 120.200 0.258 0.000 2.145 79 E HA 0.395 4.754 4.350 0.015 0.000 0.262 79 E C -1.477 175.328 176.600 0.341 0.000 0.883 79 E CA -0.506 56.032 56.400 0.231 0.000 0.748 79 E CB 1.957 31.755 29.700 0.164 0.000 1.140 79 E HN 0.525 nan 8.360 nan 0.000 0.417 80 L N 3.032 124.396 121.223 0.236 0.000 2.282 80 L HA 0.684 5.033 4.340 0.015 0.000 0.288 80 L C -0.050 176.948 176.870 0.214 0.000 1.033 80 L CA 0.179 55.120 54.840 0.168 0.000 0.807 80 L CB 1.134 43.189 42.059 -0.007 0.000 1.209 80 L HN 0.585 nan 8.230 nan 0.000 0.423 81 G N 3.786 112.811 108.800 0.375 0.000 2.788 81 G HA2 0.567 4.536 3.960 0.015 0.000 0.293 81 G HA3 0.567 4.536 3.960 0.015 0.000 0.293 81 G C -3.196 171.951 174.900 0.411 0.000 1.392 81 G CA -1.296 43.965 45.100 0.269 0.000 0.810 81 G HN 0.360 nan 8.290 nan 0.000 0.508 82 P HA 0.243 nan 4.420 nan 0.000 0.265 82 P C -0.171 177.184 177.300 0.092 0.000 1.193 82 P CA 0.109 63.151 63.100 -0.097 0.000 0.765 82 P CB 1.252 32.876 31.700 -0.127 0.000 0.823 83 S N 3.509 119.162 115.700 -0.080 0.000 2.578 83 S HA 0.425 4.904 4.470 0.015 0.000 0.283 83 S C -1.507 173.053 174.600 -0.066 0.000 1.195 83 S CA -1.955 56.212 58.200 -0.054 0.000 1.050 83 S CB 0.318 63.474 63.200 -0.074 0.000 1.012 83 S HN 0.293 nan 8.310 nan 0.000 0.511 84 P HA 0.038 nan 4.420 nan 0.000 0.237 84 P C 0.086 177.358 177.300 -0.046 0.000 1.178 84 P CA 0.668 63.745 63.100 -0.038 0.000 0.766 84 P CB -0.005 31.681 31.700 -0.023 0.000 0.876 85 E N 0.383 120.550 120.200 -0.054 0.000 2.403 85 E HA 0.077 4.436 4.350 0.015 0.000 0.188 85 E C -0.171 176.389 176.600 -0.066 0.000 1.056 85 E CA -0.184 56.186 56.400 -0.051 0.000 0.892 85 E CB -0.189 29.484 29.700 -0.044 0.000 1.049 85 E HN 0.228 nan 8.360 nan 0.000 0.465 86 K N -1.241 119.106 120.400 -0.089 0.000 1.399 86 K HA -0.182 4.146 4.320 0.015 0.000 0.763 86 K C 0.578 177.079 176.600 -0.165 0.000 2.532 86 K CA 0.168 56.380 56.287 -0.125 0.000 1.659 86 K CB -1.219 31.229 32.500 -0.087 0.000 2.789 86 K HN 0.398 nan 8.250 nan 0.000 0.162 87 G N -0.182 108.475 108.800 -0.238 0.000 2.575 87 G HA2 -0.250 3.719 3.960 0.015 0.000 0.267 87 G HA3 -0.250 3.719 3.960 0.015 0.000 0.267 87 G C -0.617 173.928 174.900 -0.592 0.000 1.264 87 G CA 0.424 45.358 45.100 -0.277 0.000 0.935 87 G HN 0.569 nan 8.290 nan 0.000 0.568 88 F N 0.812 120.742 119.950 -0.033 0.000 2.611 88 F HA 0.785 5.321 4.527 0.014 0.000 0.324 88 F C 0.608 176.377 175.800 -0.052 0.000 1.061 88 F CA -0.063 57.933 58.000 -0.007 0.000 0.954 88 F CB 2.569 41.568 39.000 -0.002 0.000 1.301 88 F HN 0.866 nan 8.300 nan 0.000 0.482 89 K N -0.080 120.424 120.400 0.173 0.000 2.556 89 K HA 0.593 4.922 4.320 0.015 0.000 0.274 89 K C -1.928 174.718 176.600 0.077 0.000 0.966 89 K CA -0.800 55.516 56.287 0.047 0.000 0.865 89 K CB 1.470 33.963 32.500 -0.012 0.000 1.444 89 K HN 0.314 nan 8.250 nan 0.000 0.433 90 F N 2.758 122.821 119.950 0.189 0.000 2.504 90 F HA 0.161 4.698 4.527 0.017 0.000 0.369 90 F C 1.787 177.673 175.800 0.143 0.000 1.082 90 F CA 0.115 58.248 58.000 0.222 0.000 1.216 90 F CB 0.440 39.593 39.000 0.255 0.000 1.108 90 F HN 0.580 nan 8.300 nan 0.000 0.554 91 H N 2.935 122.179 119.070 0.291 0.000 2.329 91 H HA 0.223 4.788 4.556 0.015 0.000 0.306 91 H C 0.401 175.827 175.328 0.163 0.000 1.062 91 H CA 1.010 57.168 56.048 0.183 0.000 1.364 91 H CB 0.509 30.352 29.762 0.135 0.000 1.409 91 H HN 0.402 nan 8.280 nan 0.000 0.519 92 R N 0.167 120.842 120.500 0.290 0.000 2.626 92 R HA 0.488 4.837 4.340 0.015 0.000 0.274 92 R C -1.285 175.081 176.300 0.111 0.000 1.031 92 R CA -0.502 55.696 56.100 0.162 0.000 0.898 92 R CB 2.570 32.949 30.300 0.132 0.000 1.222 92 R HN -0.013 nan 8.270 nan 0.000 0.455 93 I N 2.371 122.951 120.570 0.017 0.000 2.447 93 I HA 0.355 4.534 4.170 0.015 0.000 0.287 93 I C -0.575 175.511 176.117 -0.053 0.000 1.023 93 I CA -0.730 60.525 61.300 -0.075 0.000 1.083 93 I CB 2.019 39.879 38.000 -0.233 0.000 1.245 93 I HN 0.302 nan 8.210 nan 0.000 0.434 94 K N 7.074 127.449 120.400 -0.042 0.000 2.206 94 K HA 0.707 5.036 4.320 0.015 0.000 0.264 94 K C -0.981 175.598 176.600 -0.034 0.000 0.967 94 K CA -0.554 55.722 56.287 -0.019 0.000 0.844 94 K CB 2.365 34.870 32.500 0.007 0.000 1.099 94 K HN 0.476 nan 8.250 nan 0.000 0.441 95 I N 2.564 123.124 120.570 -0.016 0.000 2.411 95 I HA 0.157 4.336 4.170 0.015 0.000 0.284 95 I C -0.834 175.289 176.117 0.010 0.000 1.012 95 I CA -0.789 60.499 61.300 -0.020 0.000 1.119 95 I CB 1.291 39.273 38.000 -0.030 0.000 1.261 95 I HN 0.594 nan 8.210 nan 0.000 0.448 96 H N 6.066 125.096 119.070 -0.066 0.000 2.541 96 H HA 0.594 5.159 4.556 0.016 0.000 0.316 96 H C -1.316 173.917 175.328 -0.159 0.000 1.043 96 H CA -0.429 55.566 56.048 -0.088 0.000 1.232 96 H CB 1.176 30.911 29.762 -0.046 0.000 1.406 96 H HN 0.274 nan 8.280 nan 0.000 0.469 97 V N 6.022 125.506 119.914 -0.717 0.000 2.435 97 V HA 0.291 4.420 4.120 0.015 0.000 0.290 97 V C -0.166 175.465 176.094 -0.772 0.000 1.030 97 V CA -0.933 60.891 62.300 -0.794 0.000 0.881 97 V CB 1.386 32.516 31.823 -1.155 0.000 0.983 97 V HN 0.743 nan 8.190 nan 0.000 0.445 98 K N 5.514 125.579 120.400 -0.557 0.000 2.281 98 K HA 0.611 4.940 4.320 0.015 0.000 0.272 98 K C -0.962 175.438 176.600 -0.335 0.000 1.048 98 K CA -0.198 55.878 56.287 -0.352 0.000 0.898 98 K CB 1.282 33.682 32.500 -0.168 0.000 1.128 98 K HN 0.565 nan 8.250 nan 0.000 0.460 99 I N 1.821 122.229 120.570 -0.270 0.000 2.354 99 I HA 0.259 4.438 4.170 0.015 0.000 0.292 99 I C 0.523 176.708 176.117 0.113 0.000 0.989 99 I CA -0.756 60.467 61.300 -0.129 0.000 1.188 99 I CB 1.886 39.774 38.000 -0.187 0.000 1.342 99 I HN 0.618 nan 8.210 nan 0.000 0.457 100 G N 6.387 115.259 108.800 0.120 0.000 2.377 100 G HA2 0.594 4.563 3.960 0.015 0.000 0.316 100 G HA3 0.594 4.563 3.960 0.015 0.000 0.316 100 G C -0.529 174.452 174.900 0.135 0.000 1.115 100 G CA -0.320 44.858 45.100 0.131 0.000 0.952 100 G HN 0.496 nan 8.290 nan 0.000 0.441 101 V N -0.115 119.863 119.914 0.107 0.000 3.130 101 V HA 0.594 4.723 4.120 0.015 0.000 0.310 101 V C -0.356 175.733 176.094 -0.008 0.000 1.158 101 V CA -1.872 60.469 62.300 0.069 0.000 1.029 101 V CB 1.777 33.655 31.823 0.091 0.000 1.057 101 V HN 0.447 nan 8.190 nan 0.000 0.436 102 N N 1.374 120.069 118.700 -0.007 0.000 2.407 102 N HA 0.087 4.836 4.740 0.015 0.000 0.250 102 N C 0.577 176.033 175.510 -0.090 0.000 1.236 102 N CA 0.565 53.594 53.050 -0.036 0.000 0.879 102 N CB 0.517 38.993 38.487 -0.017 0.000 1.088 102 N HN 0.902 nan 8.380 nan 0.000 0.450 103 D N 0.538 120.880 120.400 -0.098 0.000 2.158 103 D HA -0.199 4.450 4.640 0.015 0.000 0.197 103 D C 1.531 177.766 176.300 -0.108 0.000 0.995 103 D CA 1.138 55.058 54.000 -0.133 0.000 0.846 103 D CB 0.169 40.913 40.800 -0.094 0.000 0.941 103 D HN 0.670 nan 8.370 nan 0.000 0.456 104 E N 0.635 120.797 120.200 -0.064 0.000 2.338 104 E HA -0.184 4.175 4.350 0.015 0.000 0.197 104 E C 0.568 177.147 176.600 -0.035 0.000 1.007 104 E CA 0.978 57.353 56.400 -0.042 0.000 0.849 104 E CB -0.006 29.680 29.700 -0.024 0.000 0.774 104 E HN 0.340 nan 8.360 nan 0.000 0.506 105 D N 1.048 121.421 120.400 -0.044 0.000 2.360 105 D HA 0.061 4.710 4.640 0.015 0.000 0.210 105 D C 1.430 177.720 176.300 -0.017 0.000 1.047 105 D CA 0.122 54.114 54.000 -0.014 0.000 0.854 105 D CB 0.191 40.998 40.800 0.012 0.000 0.936 105 D HN 0.239 nan 8.370 nan 0.000 0.514 106 K N 0.951 121.284 120.400 -0.111 0.000 2.103 106 K HA -0.162 4.167 4.320 0.015 0.000 0.207 106 K C 1.877 178.513 176.600 0.060 0.000 1.048 106 K CA 0.792 56.983 56.287 -0.160 0.000 0.930 106 K CB 0.037 32.255 32.500 -0.469 0.000 0.716 106 K HN 0.167 nan 8.250 nan 0.000 0.444 107 E N 1.514 121.734 120.200 0.034 0.000 2.209 107 E HA -0.201 4.158 4.350 0.015 0.000 0.196 107 E C 1.244 177.895 176.600 0.085 0.000 0.993 107 E CA 1.227 57.667 56.400 0.066 0.000 0.819 107 E CB 0.188 29.908 29.700 0.035 0.000 0.745 107 E HN 0.225 nan 8.360 nan 0.000 0.477 108 K N -0.066 120.381 120.400 0.079 0.000 2.418 108 K HA 0.026 4.355 4.320 0.015 0.000 0.195 108 K C 1.807 178.473 176.600 0.110 0.000 1.035 108 K CA -0.008 56.324 56.287 0.076 0.000 1.003 108 K CB 0.336 32.869 32.500 0.055 0.000 0.793 108 K HN 0.174 nan 8.250 nan 0.000 0.494 109 I N 1.394 122.064 120.570 0.167 0.000 2.252 109 I HA -0.110 4.069 4.170 0.015 0.000 0.245 109 I C -0.835 175.357 176.117 0.125 0.000 1.102 109 I CA 0.938 62.345 61.300 0.179 0.000 1.385 109 I CB -1.976 36.165 38.000 0.236 0.000 1.064 109 I HN -0.032 nan 8.210 nan 0.000 0.414 110 P HA -0.181 nan 4.420 nan 0.000 0.215 110 P C 1.819 179.181 177.300 0.104 0.000 1.157 110 P CA 1.459 64.669 63.100 0.184 0.000 0.874 110 P CB -0.056 31.750 31.700 0.177 0.000 0.790 111 R N 0.512 121.054 120.500 0.069 0.000 2.073 111 R HA 0.015 4.364 4.340 0.015 0.000 0.234 111 R C 1.056 177.329 176.300 -0.045 0.000 1.134 111 R CA 1.375 57.481 56.100 0.009 0.000 0.952 111 R CB -1.540 28.761 30.300 0.002 0.000 0.850 111 R HN 0.081 nan 8.270 nan 0.000 0.433 115 L N 1.708 122.840 121.223 -0.151 0.000 2.017 115 L HA -0.062 4.287 4.340 0.015 0.000 0.208 115 L C 2.606 179.395 176.870 -0.135 0.000 1.073 115 L CA 1.869 56.514 54.840 -0.326 0.000 0.745 115 L CB -0.541 40.855 42.059 -1.106 0.000 0.894 115 L HN 0.349 nan 8.230 nan 0.000 0.432 116 A N -0.198 122.587 122.820 -0.058 0.000 1.892 116 A HA -0.312 4.017 4.320 0.015 0.000 0.218 116 A C 2.257 179.950 177.584 0.183 0.000 1.188 116 A CA 2.259 54.436 52.037 0.234 0.000 0.631 116 A CB -0.628 18.594 19.000 0.370 0.000 0.822 116 A HN 0.518 nan 8.150 nan 0.000 0.447 117 E N -0.368 119.904 120.200 0.121 0.000 2.107 117 E HA -0.211 4.148 4.350 0.015 0.000 0.191 117 E C 2.084 178.709 176.600 0.043 0.000 0.982 117 E CA 1.330 57.778 56.400 0.080 0.000 0.809 117 E CB -0.137 29.599 29.700 0.062 0.000 0.756 117 E HN 0.645 nan 8.360 nan 0.000 0.459 118 K N -0.520 119.884 120.400 0.008 0.000 2.057 118 K HA -0.180 4.149 4.320 0.015 0.000 0.207 118 K C 1.178 177.656 176.600 -0.203 0.000 1.049 118 K CA 1.495 57.702 56.287 -0.134 0.000 0.931 118 K CB -0.105 32.249 32.500 -0.243 0.000 0.714 118 K HN 0.207 nan 8.250 nan 0.000 0.440 119 Y N -0.027 120.334 120.300 0.102 0.000 2.457 119 Y HA 0.142 4.690 4.550 -0.003 0.000 0.263 119 Y C 0.622 176.581 175.900 0.098 0.000 1.164 119 Y CA -0.634 57.562 58.100 0.159 0.000 1.274 119 Y CB 0.122 38.740 38.460 0.264 0.000 1.097 119 Y HN 0.117 nan 8.280 nan 0.000 0.523 120 C N 1.823 121.204 119.300 0.135 0.000 2.651 120 C HA -0.009 4.460 4.460 0.015 0.000 0.410 120 C C 1.758 176.809 174.990 0.101 0.000 1.372 120 C CA -0.613 58.403 59.018 -0.003 0.000 1.707 120 C CB -1.296 26.454 27.740 0.017 0.000 2.501 120 C HN 0.507 nan 8.230 nan 0.000 0.598 121 F N 4.321 124.312 119.950 0.068 0.000 2.171 121 F HA -0.040 4.495 4.527 0.014 0.000 0.300 121 F C 1.957 177.785 175.800 0.046 0.000 1.090 121 F CA 1.340 59.370 58.000 0.050 0.000 1.293 121 F CB -0.859 38.157 39.000 0.026 0.000 1.013 121 F HN 0.587 nan 8.300 nan 0.000 0.486 122 I N -1.068 119.624 120.570 0.203 0.000 2.406 122 I HA -0.198 3.981 4.170 0.015 0.000 0.249 122 I C 2.319 178.518 176.117 0.137 0.000 1.122 122 I CA 0.888 62.287 61.300 0.165 0.000 1.431 122 I CB -0.690 37.395 38.000 0.142 0.000 1.087 122 I HN -0.009 nan 8.210 nan 0.000 0.424 123 S N 0.951 116.708 115.700 0.096 0.000 2.359 123 S HA -0.197 4.282 4.470 0.015 0.000 0.224 123 S C 2.081 176.728 174.600 0.079 0.000 1.035 123 S CA 1.415 59.659 58.200 0.073 0.000 1.018 123 S CB -0.343 62.886 63.200 0.049 0.000 0.876 123 S HN 0.382 nan 8.310 nan 0.000 0.448 124 R N 1.137 121.694 120.500 0.095 0.000 2.081 124 R HA -0.033 4.316 4.340 0.015 0.000 0.235 124 R C 2.612 178.959 176.300 0.078 0.000 1.131 124 R CA 1.261 57.409 56.100 0.080 0.000 0.960 124 R CB -0.560 29.805 30.300 0.109 0.000 0.856 124 R HN 0.427 nan 8.270 nan 0.000 0.436 125 A N 1.484 124.364 122.820 0.100 0.000 1.978 125 A HA -0.144 4.185 4.320 0.015 0.000 0.220 125 A C 2.034 179.664 177.584 0.076 0.000 1.170 125 A CA 1.578 53.664 52.037 0.082 0.000 0.636 125 A CB -0.564 18.492 19.000 0.093 0.000 0.810 125 A HN 0.535 nan 8.150 nan 0.000 0.448 126 I N -4.281 116.349 120.570 0.100 0.000 4.018 126 I HA 0.332 4.511 4.170 0.015 0.000 0.337 126 I C 0.658 176.822 176.117 0.078 0.000 1.327 126 I CA -0.569 60.795 61.300 0.108 0.000 1.100 126 I CB -0.023 38.092 38.000 0.191 0.000 1.025 126 I HN 0.015 nan 8.210 nan 0.000 0.396 127 R N 2.837 123.372 120.500 0.058 0.000 2.537 127 R HA -0.050 4.298 4.340 0.015 0.000 0.281 127 R C 0.497 176.817 176.300 0.033 0.000 0.988 127 R CA 1.198 57.322 56.100 0.040 0.000 1.077 127 R CB 0.072 30.387 30.300 0.026 0.000 0.932 127 R HN 0.509 nan 8.270 nan 0.000 0.409 128 N N 1.521 120.238 118.700 0.029 0.000 2.955 128 N HA -0.259 4.490 4.740 0.015 0.000 0.230 128 N C -0.220 175.305 175.510 0.024 0.000 0.891 128 N CA 1.647 54.710 53.050 0.022 0.000 1.002 128 N CB -0.889 37.607 38.487 0.015 0.000 1.063 128 N HN 0.665 nan 8.380 nan 0.000 0.601 129 N N 0.222 118.945 118.700 0.038 0.000 2.348 129 N HA 0.169 4.918 4.740 0.015 0.000 0.183 129 N C 0.025 175.571 175.510 0.060 0.000 1.094 129 N CA 0.515 53.589 53.050 0.040 0.000 0.885 129 N CB 1.328 39.845 38.487 0.049 0.000 1.065 129 N HN 0.076 nan 8.380 nan 0.000 0.472 130 V N 1.067 121.030 119.914 0.082 0.000 2.733 130 V HA 0.193 4.322 4.120 0.015 0.000 0.306 130 V C -0.230 175.909 176.094 0.075 0.000 1.084 130 V CA -1.149 61.217 62.300 0.110 0.000 0.905 130 V CB 2.958 34.888 31.823 0.177 0.000 1.010 130 V HN 0.010 nan 8.190 nan 0.000 0.424 131 E N 3.141 123.384 120.200 0.071 0.000 2.324 131 E HA 0.190 4.548 4.350 0.015 0.000 0.271 131 E C -0.349 176.275 176.600 0.040 0.000 1.028 131 E CA -0.020 56.413 56.400 0.054 0.000 0.890 131 E CB 0.725 30.463 29.700 0.062 0.000 1.004 131 E HN 0.747 nan 8.360 nan 0.000 0.431 132 E N 5.343 125.558 120.200 0.025 0.000 2.145 132 E HA 0.291 4.650 4.350 0.015 0.000 0.262 132 E C -1.193 175.412 176.600 0.009 0.000 0.883 132 E CA -0.585 55.819 56.400 0.006 0.000 0.748 132 E CB 0.780 30.483 29.700 0.005 0.000 1.140 132 E HN 0.503 nan 8.360 nan 0.000 0.417 133 I N 5.119 125.692 120.570 0.005 0.000 2.390 133 I HA 0.261 4.440 4.170 0.015 0.000 0.283 133 I C -0.900 175.223 176.117 0.010 0.000 1.016 133 I CA -0.850 60.456 61.300 0.010 0.000 1.151 133 I CB 1.673 39.681 38.000 0.012 0.000 1.293 133 I HN 0.279 nan 8.210 nan 0.000 0.458 134 V N 6.021 125.944 119.914 0.016 0.000 2.384 134 V HA 0.485 4.614 4.120 0.015 0.000 0.287 134 V C -0.465 175.643 176.094 0.024 0.000 1.020 134 V CA -0.368 61.943 62.300 0.019 0.000 0.850 134 V CB 1.604 33.449 31.823 0.036 0.000 0.987 134 V HN 0.802 nan 8.190 nan 0.000 0.436 135 D N 3.994 124.397 120.400 0.005 0.000 2.610 135 D HA 0.609 5.258 4.640 0.015 0.000 0.271 135 D C -1.076 175.138 176.300 -0.144 0.000 1.174 135 D CA -0.622 53.353 54.000 -0.042 0.000 0.949 135 D CB 2.297 43.071 40.800 -0.042 0.000 1.430 135 D HN 0.462 nan 8.370 nan 0.000 0.467 136 Y N -2.798 117.282 120.300 -0.365 0.000 2.656 136 Y HA 0.661 5.218 4.550 0.012 0.000 0.334 136 Y C -1.437 174.142 175.900 -0.535 0.000 1.179 136 Y CA -1.137 56.582 58.100 -0.635 0.000 1.050 136 Y CB 1.267 39.343 38.460 -0.640 0.000 1.308 136 Y HN 0.638 nan 8.280 nan 0.000 0.456 137 E N 1.084 121.036 120.200 -0.414 0.000 2.383 137 E HA 0.565 4.924 4.350 0.015 0.000 0.275 137 E C -2.077 174.334 176.600 -0.315 0.000 0.918 137 E CA -0.941 55.258 56.400 -0.333 0.000 0.764 137 E CB 2.302 31.936 29.700 -0.110 0.000 1.252 137 E HN 0.405 nan 8.360 nan 0.000 0.449 138 F N 1.254 121.226 119.950 0.037 0.000 2.396 138 F HA 0.358 4.890 4.527 0.008 0.000 0.343 138 F C 0.595 176.396 175.800 0.001 0.000 1.104 138 F CA -0.562 57.451 58.000 0.022 0.000 1.161 138 F CB 1.556 40.583 39.000 0.044 0.000 1.146 138 F HN 0.440 nan 8.300 nan 0.000 0.522 139 V N 0.000 120.029 119.914 0.191 0.000 2.409 139 V HA 0.000 4.129 4.120 0.015 0.000 0.244 139 V CA 0.000 62.363 62.300 0.106 0.000 1.235 139 V CB 0.000 31.854 31.823 0.051 0.000 1.184 139 V HN 0.000 nan 8.190 nan 0.000 0.556