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 1ibm_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.378 176.300 0.129 0.000 2.045 5 D CA 0.000 53.981 54.000 -0.032 0.000 0.868 5 D CB 0.000 40.666 40.800 -0.224 0.000 0.688 6 F N 1.872 121.822 119.950 0.000 0.000 2.557 6 F HA 0.170 4.697 4.527 -0.000 0.000 0.384 6 F C 1.362 177.164 175.800 0.004 0.000 1.057 6 F CA -0.004 57.997 58.000 0.002 0.000 1.169 6 F CB 0.556 39.557 39.000 0.002 0.000 1.070 6 F HN 0.160 nan 8.300 nan 0.000 0.554 7 E N 4.296 124.609 120.200 0.188 0.000 2.250 7 E HA 0.234 4.584 4.350 0.000 0.000 0.269 7 E C -0.981 175.660 176.600 0.067 0.000 1.018 7 E CA -0.747 55.713 56.400 0.100 0.000 0.873 7 E CB 1.211 30.949 29.700 0.064 0.000 1.134 7 E HN 0.702 nan 8.360 nan 0.000 0.403 8 E N 2.828 123.058 120.200 0.049 0.000 2.279 8 E HA 0.299 4.649 4.350 0.000 0.000 0.252 8 E C -1.154 175.460 176.600 0.023 0.000 0.894 8 E CA -0.844 55.574 56.400 0.031 0.000 0.785 8 E CB 1.445 31.171 29.700 0.043 0.000 1.237 8 E HN 0.153 nan 8.360 nan 0.000 0.418 9 K N 3.966 124.374 120.400 0.013 0.000 2.227 9 K HA 0.238 4.558 4.320 0.000 0.000 0.280 9 K C -0.443 176.167 176.600 0.017 0.000 1.041 9 K CA -0.681 55.613 56.287 0.012 0.000 0.905 9 K CB 1.140 33.642 32.500 0.005 0.000 1.068 9 K HN 0.585 nan 8.250 nan 0.000 0.470 10 M N 7.944 127.556 119.600 0.022 0.000 2.069 10 M HA 0.074 4.554 4.480 0.000 0.000 0.349 10 M C 0.342 176.660 176.300 0.030 0.000 1.194 10 M CA -0.442 54.877 55.300 0.032 0.000 1.081 10 M CB 0.444 33.063 32.600 0.032 0.000 1.500 10 M HN 0.732 nan 8.290 nan 0.000 0.438 11 I N 4.750 125.340 120.570 0.033 0.000 2.032 11 I HA -0.182 3.988 4.170 0.000 0.000 0.231 11 I C 0.946 177.082 176.117 0.032 0.000 1.035 11 I CA 1.351 62.664 61.300 0.022 0.000 1.312 11 I CB -0.959 37.048 38.000 0.010 0.000 1.041 11 I HN 0.636 nan 8.210 nan 0.000 0.390 12 L N 0.177 121.435 121.223 0.059 0.000 2.424 12 L HA 0.596 4.936 4.340 0.000 0.000 0.258 12 L C -0.903 176.036 176.870 0.115 0.000 0.995 12 L CA -1.016 53.865 54.840 0.069 0.000 0.821 12 L CB 1.752 43.842 42.059 0.051 0.000 1.383 12 L HN 0.292 nan 8.230 nan 0.000 0.410 13 I N 0.576 121.209 120.570 0.105 0.000 2.478 13 I HA 0.708 4.878 4.170 0.000 0.000 0.287 13 I C -0.381 175.822 176.117 0.142 0.000 1.042 13 I CA -0.723 60.658 61.300 0.136 0.000 1.067 13 I CB 1.927 39.992 38.000 0.108 0.000 1.233 13 I HN 0.876 nan 8.210 nan 0.000 0.431 14 R N 4.616 125.212 120.500 0.160 0.000 2.832 14 R HA 0.611 4.951 4.340 0.000 0.000 0.271 14 R C 0.053 176.383 176.300 0.050 0.000 0.996 14 R CA -0.979 55.180 56.100 0.098 0.000 0.977 14 R CB 2.361 32.710 30.300 0.082 0.000 1.168 14 R HN 0.675 nan 8.270 nan 0.000 0.482 15 R N 0.602 121.046 120.500 -0.093 0.000 2.094 15 R HA 0.016 4.356 4.340 0.000 0.000 0.214 15 R C -0.439 175.632 176.300 -0.382 0.000 1.174 15 R CA 1.804 57.668 56.100 -0.394 0.000 0.919 15 R CB -0.299 29.741 30.300 -0.433 0.000 0.795 15 R HN 0.841 nan 8.270 nan 0.000 0.465 16 T N -1.721 112.680 114.554 -0.255 0.000 0.542 16 T HA 0.015 4.365 4.350 0.000 0.000 0.774 16 T C -1.252 173.405 174.700 -0.072 0.000 0.992 16 T CA 0.159 62.181 62.100 -0.129 0.000 4.076 16 T CB -0.623 68.200 68.868 -0.075 0.000 2.302 16 T HN 0.757 nan 8.240 nan 0.000 0.398 17 A N 3.841 126.683 122.820 0.036 0.000 2.437 17 A HA 1.040 5.360 4.320 0.000 0.000 0.288 17 A C -0.158 177.479 177.584 0.089 0.000 1.201 17 A CA -0.344 51.796 52.037 0.172 0.000 0.795 17 A CB 1.966 21.108 19.000 0.237 0.000 1.359 17 A HN 1.029 nan 8.150 nan 0.000 0.435 18 R N -0.097 120.447 120.500 0.074 0.000 2.664 18 R HA 0.473 4.813 4.340 0.000 0.000 0.266 18 R C -2.032 174.269 176.300 0.003 0.000 1.046 18 R CA -0.647 55.469 56.100 0.027 0.000 0.885 18 R CB 1.276 31.585 30.300 0.015 0.000 1.254 18 R HN 0.687 nan 8.270 nan 0.000 0.465 19 M N 2.284 121.882 119.600 -0.003 0.000 2.508 19 M HA 0.469 4.949 4.480 0.000 0.000 0.327 19 M C -0.733 175.552 176.300 -0.025 0.000 1.160 19 M CA -0.644 54.646 55.300 -0.017 0.000 0.980 19 M CB 1.834 34.431 32.600 -0.006 0.000 1.693 19 M HN 0.501 nan 8.290 nan 0.000 0.452 20 Q N 0.633 120.411 119.800 -0.037 0.000 2.377 20 Q HA 0.638 4.978 4.340 0.000 0.000 0.279 20 Q C -0.909 175.071 176.000 -0.033 0.000 1.049 20 Q CA -0.607 55.175 55.803 -0.034 0.000 0.825 20 Q CB 2.288 31.000 28.738 -0.044 0.000 1.401 20 Q HN 0.892 nan 8.270 nan 0.000 0.404 21 A N 0.355 123.160 122.820 -0.024 0.000 2.583 21 A HA 0.386 4.706 4.320 0.000 0.000 0.231 21 A C 1.289 178.855 177.584 -0.029 0.000 1.065 21 A CA 1.645 53.669 52.037 -0.022 0.000 0.760 21 A CB -0.474 18.516 19.000 -0.017 0.000 1.001 21 A HN 1.232 nan 8.150 nan 0.000 0.509 22 G N 0.525 109.309 108.800 -0.028 0.000 2.640 22 G HA2 0.203 4.163 3.960 0.000 0.000 0.226 22 G HA3 0.203 4.163 3.960 0.000 0.000 0.226 22 G C 1.341 176.212 174.900 -0.048 0.000 1.222 22 G CA 0.958 46.037 45.100 -0.034 0.000 0.729 22 G HN 2.845 nan 8.290 nan 0.000 0.516 23 G N -1.118 107.645 108.800 -0.062 0.000 2.427 23 G HA2 0.582 4.542 3.960 0.000 0.000 0.306 23 G HA3 0.582 4.542 3.960 0.000 0.000 0.306 23 G C -1.070 173.760 174.900 -0.117 0.000 1.280 23 G CA -0.231 44.817 45.100 -0.088 0.000 0.837 23 G HN 0.630 nan 8.290 nan 0.000 0.482 24 R N 0.264 120.655 120.500 -0.182 0.000 2.357 24 R HA 0.575 4.915 4.340 0.000 0.000 0.296 24 R C -0.644 175.382 176.300 -0.458 0.000 1.052 24 R CA -0.612 55.350 56.100 -0.229 0.000 0.988 24 R CB 1.020 31.231 30.300 -0.149 0.000 1.025 24 R HN 0.157 nan 8.270 nan 0.000 0.469 25 R N 3.724 124.047 120.500 -0.295 0.000 2.352 25 R HA 0.244 4.584 4.340 0.000 0.000 0.304 25 R C -0.496 175.736 176.300 -0.112 0.000 1.104 25 R CA -0.479 55.456 56.100 -0.275 0.000 0.991 25 R CB 0.252 30.477 30.300 -0.124 0.000 1.140 25 R HN 0.538 nan 8.270 nan 0.000 0.540 26 F N 1.768 121.675 119.950 -0.072 0.000 2.490 26 F HA 0.283 4.810 4.527 0.000 0.000 0.336 26 F C 1.394 177.094 175.800 -0.167 0.000 1.178 26 F CA -0.122 57.782 58.000 -0.161 0.000 1.301 26 F CB 0.781 39.659 39.000 -0.204 0.000 1.175 26 F HN 0.207 nan 8.300 nan 0.000 0.593 27 R N 0.905 121.346 120.500 -0.097 0.000 2.766 27 R HA 0.618 4.958 4.340 0.000 0.000 0.270 27 R C -2.201 173.859 176.300 -0.400 0.000 1.035 27 R CA -0.710 55.340 56.100 -0.084 0.000 0.911 27 R CB 1.653 31.954 30.300 0.001 0.000 1.243 27 R HN 0.505 nan 8.270 nan 0.000 0.460 28 F N -0.781 119.180 119.950 0.019 0.000 2.588 28 F HA 0.693 5.220 4.527 -0.000 0.000 0.314 28 F C 0.376 176.137 175.800 -0.065 0.000 1.069 28 F CA -0.583 57.411 58.000 -0.011 0.000 0.931 28 F CB 2.765 41.758 39.000 -0.011 0.000 1.260 28 F HN 0.613 nan 8.300 nan 0.000 0.465 29 G N 0.431 109.305 108.800 0.123 0.000 2.617 29 G HA2 0.745 4.705 3.960 0.000 0.000 0.306 29 G HA3 0.745 4.705 3.960 0.000 0.000 0.306 29 G C -2.032 172.873 174.900 0.008 0.000 1.360 29 G CA -0.927 44.110 45.100 -0.105 0.000 0.983 29 G HN 0.865 nan 8.290 nan 0.000 0.496 30 A N 2.002 124.747 122.820 -0.125 0.000 2.422 30 A HA 0.771 5.091 4.320 0.000 0.000 0.302 30 A C -1.007 176.733 177.584 0.260 0.000 1.041 30 A CA -0.546 51.547 52.037 0.094 0.000 0.708 30 A CB 1.550 20.582 19.000 0.053 0.000 1.257 30 A HN 0.695 nan 8.150 nan 0.000 0.414 31 L N 2.862 124.276 121.223 0.318 0.000 2.282 31 L HA 0.658 4.998 4.340 0.000 0.000 0.288 31 L C -1.127 175.835 176.870 0.153 0.000 1.033 31 L CA -0.665 54.355 54.840 0.300 0.000 0.807 31 L CB 1.643 43.792 42.059 0.150 0.000 1.209 31 L HN 0.522 nan 8.230 nan 0.000 0.423 32 V N 4.548 124.546 119.914 0.140 0.000 2.709 32 V HA 0.452 4.572 4.120 0.000 0.000 0.308 32 V C -0.372 175.752 176.094 0.051 0.000 1.062 32 V CA -0.711 61.639 62.300 0.084 0.000 0.901 32 V CB 2.375 34.251 31.823 0.087 0.000 1.003 32 V HN 0.415 nan 8.190 nan 0.000 0.425 33 V N 4.361 124.286 119.914 0.018 0.000 2.459 33 V HA 0.682 4.802 4.120 0.000 0.000 0.295 33 V C -0.399 175.673 176.094 -0.037 0.000 1.029 33 V CA -0.660 61.630 62.300 -0.016 0.000 0.874 33 V CB 1.715 33.524 31.823 -0.022 0.000 0.985 33 V HN 0.591 nan 8.190 nan 0.000 0.438 34 V N 3.329 123.187 119.914 -0.093 0.000 2.531 34 V HA 0.967 5.087 4.120 0.000 0.000 0.301 34 V C 0.443 176.371 176.094 -0.278 0.000 1.034 34 V CA -0.018 62.195 62.300 -0.145 0.000 0.865 34 V CB 1.623 33.348 31.823 -0.164 0.000 0.995 34 V HN 1.108 nan 8.190 nan 0.000 0.424 35 G N 2.276 110.957 108.800 -0.199 0.000 2.695 35 G HA2 0.600 4.560 3.960 0.000 0.000 0.290 35 G HA3 0.600 4.560 3.960 0.000 0.000 0.290 35 G C -0.474 174.433 174.900 0.012 0.000 1.410 35 G CA -0.059 44.924 45.100 -0.195 0.000 0.844 35 G HN 0.631 nan 8.290 nan 0.000 0.478 36 D N -1.859 118.609 120.400 0.114 0.000 2.417 36 D HA 0.082 4.722 4.640 0.000 0.000 0.207 36 D C 1.164 177.527 176.300 0.105 0.000 1.075 36 D CA -0.357 53.779 54.000 0.226 0.000 0.851 36 D CB 0.311 41.309 40.800 0.329 0.000 0.976 36 D HN 0.542 nan 8.370 nan 0.000 0.505 37 R N -1.626 118.909 120.500 0.058 0.000 3.854 37 R HA -0.181 4.159 4.340 0.000 0.000 0.430 37 R C 0.610 176.929 176.300 0.031 0.000 1.068 37 R CA 0.995 57.114 56.100 0.032 0.000 1.104 37 R CB -1.681 28.637 30.300 0.031 0.000 1.729 37 R HN 0.173 nan 8.270 nan 0.000 0.533 38 Q N -1.386 118.441 119.800 0.045 0.000 2.263 38 Q HA 0.394 4.734 4.340 0.000 0.000 0.258 38 Q C 1.660 177.674 176.000 0.023 0.000 0.993 38 Q CA 1.649 57.474 55.803 0.037 0.000 0.820 38 Q CB 0.115 28.885 28.738 0.053 0.000 1.737 38 Q HN 0.275 nan 8.270 nan 0.000 0.522 39 G N -0.465 108.352 108.800 0.029 0.000 3.829 39 G HA2 0.236 4.196 3.960 0.000 0.000 0.279 39 G HA3 0.236 4.196 3.960 0.000 0.000 0.279 39 G C -0.612 174.290 174.900 0.004 0.000 1.008 39 G CA -0.323 44.783 45.100 0.010 0.000 0.840 39 G HN -0.027 nan 8.290 nan 0.000 0.474 40 R N 0.703 121.213 120.500 0.016 0.000 2.343 40 R HA 0.625 4.965 4.340 0.000 0.000 0.320 40 R C -1.279 174.945 176.300 -0.128 0.000 0.956 40 R CA -0.445 55.640 56.100 -0.025 0.000 0.836 40 R CB 2.411 32.755 30.300 0.072 0.000 1.151 40 R HN 0.028 nan 8.270 nan 0.000 0.450 41 V N 0.364 120.187 119.914 -0.151 0.000 2.925 41 V HA 0.843 4.963 4.120 0.000 0.000 0.311 41 V C 0.105 176.090 176.094 -0.182 0.000 1.104 41 V CA -1.054 61.140 62.300 -0.176 0.000 0.954 41 V CB 2.276 34.038 31.823 -0.102 0.000 1.022 41 V HN 0.930 nan 8.190 nan 0.000 0.427 42 G N 1.610 110.294 108.800 -0.194 0.000 2.659 42 G HA2 0.698 4.658 3.960 0.000 0.000 0.296 42 G HA3 0.698 4.658 3.960 0.000 0.000 0.296 42 G C -1.996 172.858 174.900 -0.077 0.000 1.369 42 G CA -0.649 44.367 45.100 -0.141 0.000 0.937 42 G HN 0.701 nan 8.290 nan 0.000 0.485 43 L N 1.199 122.410 121.223 -0.020 0.000 2.341 43 L HA 0.819 5.159 4.340 0.000 0.000 0.278 43 L C 0.158 177.089 176.870 0.103 0.000 1.005 43 L CA -0.737 54.126 54.840 0.038 0.000 0.818 43 L CB 1.898 43.993 42.059 0.060 0.000 1.259 43 L HN 0.742 nan 8.230 nan 0.000 0.418 44 G N 2.926 111.813 108.800 0.144 0.000 2.591 44 G HA2 0.552 4.512 3.960 0.000 0.000 0.306 44 G HA3 0.552 4.512 3.960 0.000 0.000 0.306 44 G C -2.107 172.990 174.900 0.329 0.000 1.334 44 G CA -0.297 44.943 45.100 0.232 0.000 0.981 44 G HN 0.362 nan 8.290 nan 0.000 0.491 45 F N 2.275 122.322 119.950 0.161 0.000 2.577 45 F HA 0.706 5.233 4.527 0.000 0.000 0.344 45 F C 0.140 176.048 175.800 0.180 0.000 1.145 45 F CA -1.079 57.001 58.000 0.132 0.000 0.996 45 F CB 1.864 40.923 39.000 0.099 0.000 1.248 45 F HN 0.662 nan 8.300 nan 0.000 0.447 46 G N 4.670 113.382 108.800 -0.148 0.000 2.566 46 G HA2 0.604 4.564 3.960 0.000 0.000 0.311 46 G HA3 0.604 4.564 3.960 0.000 0.000 0.311 46 G C -1.658 173.098 174.900 -0.239 0.000 1.322 46 G CA -0.890 44.194 45.100 -0.026 0.000 0.969 46 G HN 0.435 nan 8.290 nan 0.000 0.490 47 K N 0.129 120.440 120.400 -0.148 0.000 2.203 47 K HA 0.891 5.211 4.320 0.000 0.000 0.251 47 K C -0.183 176.427 176.600 0.017 0.000 0.944 47 K CA -0.383 55.841 56.287 -0.105 0.000 0.829 47 K CB 2.410 34.849 32.500 -0.102 0.000 1.125 47 K HN 0.942 nan 8.250 nan 0.000 0.430 48 A N 1.836 124.696 122.820 0.067 0.000 2.581 48 A HA 0.398 4.718 4.320 0.000 0.000 0.294 48 A C -2.323 175.367 177.584 0.176 0.000 1.035 48 A CA -1.117 50.972 52.037 0.087 0.000 0.684 48 A CB 0.460 19.486 19.000 0.044 0.000 1.282 48 A HN 0.488 nan 8.150 nan 0.000 0.417 49 P HA -0.216 nan 4.420 nan 0.000 0.220 49 P C 0.253 177.732 177.300 0.297 0.000 1.155 49 P CA 2.005 65.233 63.100 0.214 0.000 0.880 49 P CB -0.117 31.651 31.700 0.114 0.000 0.790 50 E N -1.389 118.866 120.200 0.093 0.000 2.183 50 E HA 0.325 4.675 4.350 0.000 0.000 0.271 50 E C 0.835 177.234 176.600 -0.334 0.000 0.919 50 E CA -0.943 55.377 56.400 -0.133 0.000 0.781 50 E CB 2.006 31.650 29.700 -0.093 0.000 1.140 50 E HN -0.292 nan 8.360 nan 0.000 0.402 51 V N 3.124 122.542 119.914 -0.826 0.000 2.218 51 V HA -0.277 3.843 4.120 0.000 0.000 0.251 51 V C -0.829 175.114 176.094 -0.251 0.000 1.057 51 V CA 2.576 64.502 62.300 -0.623 0.000 1.022 51 V CB -1.562 29.901 31.823 -0.600 0.000 0.645 51 V HN 0.740 nan 8.190 nan 0.000 0.451 52 P HA -0.253 nan 4.420 nan 0.000 0.214 52 P C 2.017 179.267 177.300 -0.084 0.000 1.164 52 P CA 1.842 64.873 63.100 -0.114 0.000 0.942 52 P CB -0.172 31.467 31.700 -0.102 0.000 0.791 53 L N -1.502 119.672 121.223 -0.082 0.000 2.021 53 L HA -0.308 4.032 4.340 0.000 0.000 0.215 53 L C 2.259 179.101 176.870 -0.047 0.000 1.074 53 L CA 2.066 56.870 54.840 -0.060 0.000 0.760 53 L CB -0.936 41.094 42.059 -0.048 0.000 0.889 53 L HN -0.038 nan 8.230 nan 0.000 0.433 54 A N -0.958 121.840 122.820 -0.037 0.000 1.877 54 A HA -0.185 4.135 4.320 0.000 0.000 0.216 54 A C 2.155 179.733 177.584 -0.009 0.000 1.186 54 A CA 1.966 53.997 52.037 -0.011 0.000 0.620 54 A CB -0.959 18.051 19.000 0.017 0.000 0.822 54 A HN 0.315 nan 8.150 nan 0.000 0.443 55 V N -0.287 119.617 119.914 -0.017 0.000 2.332 55 V HA -0.311 3.809 4.120 0.000 0.000 0.248 55 V C 2.696 178.798 176.094 0.014 0.000 1.055 55 V CA 2.382 64.685 62.300 0.005 0.000 1.038 55 V CB -0.945 30.873 31.823 -0.008 0.000 0.651 55 V HN 0.617 nan 8.190 nan 0.000 0.450 56 Q N 0.688 120.482 119.800 -0.010 0.000 1.967 56 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 56 Q C 2.325 178.317 176.000 -0.014 0.000 0.985 56 Q CA 2.104 57.900 55.803 -0.013 0.000 0.839 56 Q CB -0.492 28.220 28.738 -0.044 0.000 0.906 56 Q HN 0.576 nan 8.270 nan 0.000 0.423 57 K N -0.778 119.584 120.400 -0.063 0.000 2.160 57 K HA -0.222 4.098 4.320 0.000 0.000 0.206 57 K C 1.766 178.359 176.600 -0.012 0.000 1.047 57 K CA 1.224 57.424 56.287 -0.145 0.000 0.930 57 K CB -0.263 32.171 32.500 -0.110 0.000 0.720 57 K HN 0.275 nan 8.250 nan 0.000 0.450 58 A N 0.644 123.525 122.820 0.102 0.000 1.835 58 A HA -0.089 4.231 4.320 0.000 0.000 0.215 58 A C 2.394 180.090 177.584 0.186 0.000 1.199 58 A CA 1.963 54.119 52.037 0.199 0.000 0.615 58 A CB -1.567 17.509 19.000 0.126 0.000 0.838 58 A HN 0.508 nan 8.150 nan 0.000 0.444 59 G N -1.465 107.407 108.800 0.120 0.000 2.505 59 G HA2 -0.364 3.596 3.960 0.000 0.000 0.220 59 G HA3 -0.364 3.596 3.960 0.000 0.000 0.220 59 G C 1.494 176.463 174.900 0.115 0.000 1.145 59 G CA 1.609 46.769 45.100 0.101 0.000 0.761 59 G HN 0.619 nan 8.290 nan 0.000 0.571 60 Y N 0.764 121.046 120.300 -0.029 0.000 1.979 60 Y HA -0.297 4.253 4.550 0.000 0.000 0.262 60 Y C 2.727 178.628 175.900 0.001 0.000 1.142 60 Y CA 2.048 60.104 58.100 -0.074 0.000 1.096 60 Y CB -0.880 37.435 38.460 -0.240 0.000 0.958 60 Y HN 0.241 nan 8.280 nan 0.000 0.484 61 Y N 0.186 120.542 120.300 0.093 0.000 2.228 61 Y HA -0.322 4.228 4.550 -0.000 0.000 0.285 61 Y C 2.654 178.516 175.900 -0.063 0.000 1.178 61 Y CA 1.251 59.340 58.100 -0.017 0.000 1.202 61 Y CB -1.464 37.072 38.460 0.128 0.000 0.974 61 Y HN 0.343 nan 8.280 nan 0.000 0.527 62 A N -0.003 122.900 122.820 0.139 0.000 1.841 62 A HA -0.201 4.119 4.320 0.000 0.000 0.214 62 A C 2.268 179.825 177.584 -0.045 0.000 1.195 62 A CA 1.568 53.636 52.037 0.051 0.000 0.611 62 A CB -0.767 18.263 19.000 0.050 0.000 0.835 62 A HN 0.374 nan 8.150 nan 0.000 0.443 63 R N -0.416 120.049 120.500 -0.058 0.000 2.355 63 R HA -0.058 4.282 4.340 0.000 0.000 0.219 63 R C 1.114 177.376 176.300 -0.065 0.000 1.107 63 R CA 1.009 57.073 56.100 -0.060 0.000 1.021 63 R CB -0.133 30.198 30.300 0.051 0.000 0.852 63 R HN 0.481 nan 8.270 nan 0.000 0.475 64 R N -0.952 119.479 120.500 -0.114 0.000 2.509 64 R HA 0.095 4.435 4.340 0.000 0.000 0.300 64 R C -0.206 176.061 176.300 -0.055 0.000 0.985 64 R CA -0.020 56.014 56.100 -0.110 0.000 1.092 64 R CB 0.382 30.549 30.300 -0.221 0.000 1.237 64 R HN 0.016 nan 8.270 nan 0.000 0.546 65 N N 0.762 119.432 118.700 -0.051 0.000 2.733 65 N HA 0.116 4.856 4.740 0.000 0.000 0.271 65 N C -0.796 174.674 175.510 -0.066 0.000 1.720 65 N CA -0.177 52.847 53.050 -0.044 0.000 0.803 65 N CB 0.518 38.991 38.487 -0.024 0.000 1.208 65 N HN -0.151 nan 8.380 nan 0.000 0.498 66 M N 0.843 120.402 119.600 -0.068 0.000 2.314 66 M HA 0.465 4.945 4.480 0.000 0.000 0.342 66 M C -0.377 175.888 176.300 -0.059 0.000 1.171 66 M CA -0.917 54.329 55.300 -0.089 0.000 1.098 66 M CB 1.436 33.989 32.600 -0.079 0.000 1.559 66 M HN -0.054 nan 8.290 nan 0.000 0.459 67 V N 1.467 121.342 119.914 -0.066 0.000 2.656 67 V HA 0.293 4.413 4.120 0.000 0.000 0.307 67 V C -0.387 175.683 176.094 -0.038 0.000 1.051 67 V CA -0.795 61.477 62.300 -0.047 0.000 0.893 67 V CB 2.107 33.900 31.823 -0.050 0.000 0.999 67 V HN 0.800 nan 8.190 nan 0.000 0.426 68 E N 3.435 123.621 120.200 -0.023 0.000 2.044 68 E HA 0.360 4.710 4.350 0.000 0.000 0.282 68 E C -0.827 175.760 176.600 -0.021 0.000 1.031 68 E CA -0.220 56.171 56.400 -0.015 0.000 0.824 68 E CB 1.079 30.776 29.700 -0.004 0.000 1.076 68 E HN 0.442 nan 8.360 nan 0.000 0.395 69 V N 7.689 127.589 119.914 -0.025 0.000 2.389 69 V HA 0.242 4.362 4.120 0.000 0.000 0.264 69 V C -1.950 174.126 176.094 -0.031 0.000 1.049 69 V CA -1.690 60.590 62.300 -0.032 0.000 0.932 69 V CB 0.930 32.732 31.823 -0.034 0.000 1.011 69 V HN 0.689 nan 8.190 nan 0.000 0.475 70 P HA 0.163 nan 4.420 nan 0.000 0.244 70 P C -0.123 177.151 177.300 -0.045 0.000 1.723 70 P CA 0.049 63.125 63.100 -0.039 0.000 1.110 70 P CB -0.125 31.546 31.700 -0.049 0.000 1.972 71 L N 1.966 123.170 121.223 -0.031 0.000 2.462 71 L HA 0.050 4.390 4.340 0.000 0.000 0.272 71 L C 1.096 177.951 176.870 -0.025 0.000 1.166 71 L CA 0.489 55.311 54.840 -0.029 0.000 0.880 71 L CB 0.161 42.209 42.059 -0.018 0.000 1.142 71 L HN 0.196 nan 8.230 nan 0.000 0.473 72 Q N 5.079 124.862 119.800 -0.028 0.000 2.788 72 Q HA 0.165 4.505 4.340 0.000 0.000 0.278 72 Q C -0.498 175.494 176.000 -0.014 0.000 1.126 72 Q CA -0.181 55.610 55.803 -0.020 0.000 1.017 72 Q CB 0.381 29.105 28.738 -0.023 0.000 1.219 72 Q HN 0.696 nan 8.270 nan 0.000 0.503 73 N N 0.335 119.028 118.700 -0.011 0.000 2.744 73 N HA -0.183 4.557 4.740 0.000 0.000 0.263 73 N C 0.603 176.108 175.510 -0.008 0.000 1.150 73 N CA 0.081 53.127 53.050 -0.007 0.000 0.668 73 N CB -0.724 37.760 38.487 -0.005 0.000 0.908 73 N HN 0.820 nan 8.380 nan 0.000 0.562 74 G N 0.147 108.942 108.800 -0.009 0.000 2.300 74 G HA2 -0.390 3.571 3.960 0.000 0.000 0.267 74 G HA3 -0.390 3.571 3.960 0.000 0.000 0.267 74 G C 0.411 175.303 174.900 -0.013 0.000 0.980 74 G CA 1.621 46.715 45.100 -0.009 0.000 0.635 74 G HN 0.770 nan 8.290 nan 0.000 0.552 75 T N -0.734 113.810 114.554 -0.016 0.000 2.762 75 T HA 0.721 5.071 4.350 0.000 0.000 0.272 75 T C 0.064 174.742 174.700 -0.036 0.000 0.982 75 T CA -0.502 61.586 62.100 -0.021 0.000 1.013 75 T CB 1.055 69.914 68.868 -0.015 0.000 1.309 75 T HN 0.272 nan 8.240 nan 0.000 0.572 76 I N 2.494 123.036 120.570 -0.046 0.000 2.607 76 I HA 0.354 4.524 4.170 0.000 0.000 0.305 76 I C -1.386 174.669 176.117 -0.104 0.000 0.995 76 I CA -2.580 58.669 61.300 -0.085 0.000 1.148 76 I CB 2.371 40.315 38.000 -0.094 0.000 1.323 76 I HN 0.515 nan 8.210 nan 0.000 0.461 77 P HA -0.030 nan 4.420 nan 0.000 0.258 77 P C -0.854 176.352 177.300 -0.157 0.000 1.319 77 P CA 0.855 63.856 63.100 -0.165 0.000 0.785 77 P CB -0.450 31.140 31.700 -0.184 0.000 1.252 78 H N -3.920 115.150 119.070 -0.000 0.000 2.915 78 H HA 0.148 4.704 4.556 -0.000 0.000 0.218 78 H C -1.356 173.972 175.328 0.000 0.000 1.279 78 H CA -1.135 54.913 56.048 0.000 0.000 1.370 78 H CB -1.113 28.650 29.762 0.001 0.000 1.776 78 H HN -0.228 nan 8.280 nan 0.000 0.394 79 E N 0.948 121.347 120.200 0.331 0.000 2.373 79 E HA 0.588 4.938 4.350 0.000 0.000 0.263 79 E C -0.241 176.511 176.600 0.254 0.000 1.073 79 E CA -0.297 56.228 56.400 0.208 0.000 0.894 79 E CB 0.868 30.620 29.700 0.088 0.000 1.008 79 E HN 0.649 nan 8.360 nan 0.000 0.420 80 I N -1.841 118.817 120.570 0.146 0.000 2.775 80 I HA 0.389 4.559 4.170 0.000 0.000 0.295 80 I C -0.987 175.166 176.117 0.061 0.000 1.287 80 I CA -0.896 60.469 61.300 0.109 0.000 1.029 80 I CB 2.007 40.089 38.000 0.137 0.000 1.282 80 I HN 0.362 nan 8.210 nan 0.000 0.426 81 E N 3.095 123.321 120.200 0.043 0.000 2.218 81 E HA 0.728 5.078 4.350 0.000 0.000 0.263 81 E C -1.490 175.134 176.600 0.039 0.000 0.879 81 E CA -0.876 55.545 56.400 0.035 0.000 0.762 81 E CB 3.154 32.868 29.700 0.024 0.000 1.166 81 E HN 0.468 nan 8.360 nan 0.000 0.415 82 V N 3.030 122.972 119.914 0.046 0.000 2.769 82 V HA 0.318 4.438 4.120 0.000 0.000 0.312 82 V C -1.166 174.974 176.094 0.077 0.000 1.061 82 V CA -0.605 61.731 62.300 0.060 0.000 0.931 82 V CB 2.048 33.909 31.823 0.063 0.000 1.010 82 V HN 0.711 nan 8.190 nan 0.000 0.433 83 E N 4.618 124.873 120.200 0.092 0.000 2.165 83 E HA 0.501 4.851 4.350 0.000 0.000 0.266 83 E C -1.474 175.233 176.600 0.178 0.000 0.889 83 E CA -0.523 55.936 56.400 0.099 0.000 0.756 83 E CB 1.876 31.606 29.700 0.050 0.000 1.131 83 E HN 0.407 nan 8.360 nan 0.000 0.411 84 F N 3.549 123.509 119.950 0.016 0.000 2.500 84 F HA 0.508 5.035 4.527 -0.000 0.000 0.349 84 F C 0.860 176.672 175.800 0.020 0.000 1.127 84 F CA 0.461 58.477 58.000 0.027 0.000 0.998 84 F CB 1.029 40.062 39.000 0.054 0.000 1.237 84 F HN 0.868 nan 8.300 nan 0.000 0.439 85 G N 4.060 112.602 108.800 -0.430 0.000 2.565 85 G HA2 -0.264 3.696 3.960 0.000 0.000 0.295 85 G HA3 -0.264 3.696 3.960 0.000 0.000 0.295 85 G C 0.704 175.531 174.900 -0.122 0.000 1.165 85 G CA 0.348 45.257 45.100 -0.318 0.000 0.977 85 G HN 1.538 nan 8.290 nan 0.000 0.546 86 A N -0.266 122.512 122.820 -0.070 0.000 2.423 86 A HA 0.690 5.010 4.320 0.000 0.000 0.246 86 A C 0.938 178.525 177.584 0.005 0.000 1.278 86 A CA 1.461 53.480 52.037 -0.029 0.000 0.903 86 A CB 0.112 19.095 19.000 -0.028 0.000 0.997 86 A HN 1.301 nan 8.150 nan 0.000 0.510 87 S N 0.472 116.195 115.700 0.038 0.000 2.462 87 S HA 0.503 4.973 4.470 0.000 0.000 0.294 87 S C -0.327 174.323 174.600 0.083 0.000 1.144 87 S CA -0.552 57.688 58.200 0.067 0.000 1.088 87 S CB 1.444 64.708 63.200 0.106 0.000 1.009 87 S HN 0.456 nan 8.310 nan 0.000 0.484 88 K N 2.974 123.407 120.400 0.054 0.000 2.376 88 K HA 0.529 4.849 4.320 0.000 0.000 0.257 88 K C -1.416 175.209 176.600 0.041 0.000 0.939 88 K CA -0.635 55.683 56.287 0.052 0.000 0.809 88 K CB 0.818 33.338 32.500 0.033 0.000 1.121 88 K HN 0.408 nan 8.250 nan 0.000 0.425 89 I N 4.949 125.545 120.570 0.044 0.000 2.474 89 I HA 0.388 4.558 4.170 0.000 0.000 0.294 89 I C -1.171 174.962 176.117 0.027 0.000 1.005 89 I CA -1.029 60.288 61.300 0.028 0.000 1.113 89 I CB 1.935 39.948 38.000 0.022 0.000 1.289 89 I HN 0.405 nan 8.210 nan 0.000 0.436 90 V N 7.829 127.755 119.914 0.021 0.000 2.487 90 V HA 0.502 4.622 4.120 0.000 0.000 0.298 90 V C -0.285 175.822 176.094 0.020 0.000 1.028 90 V CA -0.645 61.669 62.300 0.023 0.000 0.860 90 V CB 1.895 33.730 31.823 0.019 0.000 0.991 90 V HN 0.437 nan 8.190 nan 0.000 0.427 91 L N 4.594 125.833 121.223 0.028 0.000 2.362 91 L HA 0.691 5.031 4.340 0.000 0.000 0.275 91 L C -0.403 176.488 176.870 0.034 0.000 0.998 91 L CA -0.554 54.300 54.840 0.023 0.000 0.820 91 L CB 2.004 44.072 42.059 0.016 0.000 1.270 91 L HN 0.564 nan 8.230 nan 0.000 0.415 92 K N 5.048 125.462 120.400 0.023 0.000 2.471 92 K HA 0.524 4.844 4.320 0.000 0.000 0.252 92 K C -2.691 173.918 176.600 0.016 0.000 0.938 92 K CA -1.704 54.599 56.287 0.027 0.000 0.796 92 K CB 2.695 35.208 32.500 0.023 0.000 1.161 92 K HN 0.190 nan 8.250 nan 0.000 0.425 93 P HA 0.150 nan 4.420 nan 0.000 0.271 93 P C -1.328 175.976 177.300 0.006 0.000 1.218 93 P CA -0.269 62.834 63.100 0.005 0.000 0.780 93 P CB 1.447 33.150 31.700 0.005 0.000 0.901 94 A N 1.773 124.594 122.820 0.001 0.000 2.539 94 A HA 0.702 5.022 4.320 0.000 0.000 0.296 94 A C -0.333 177.252 177.584 0.001 0.000 1.073 94 A CA -0.707 51.332 52.037 0.002 0.000 0.700 94 A CB 1.316 20.317 19.000 0.002 0.000 1.296 94 A HN 0.587 nan 8.150 nan 0.000 0.405 95 A N 1.289 124.111 122.820 0.002 0.000 2.386 95 A HA 0.612 4.932 4.320 0.000 0.000 0.246 95 A C -2.459 175.125 177.584 0.000 0.000 1.089 95 A CA -0.910 51.128 52.037 0.001 0.000 0.790 95 A CB -0.751 18.250 19.000 0.002 0.000 1.042 95 A HN 0.524 nan 8.150 nan 0.000 0.497 96 P HA 0.344 nan 4.420 nan 0.000 0.271 96 P C 0.904 178.204 177.300 0.000 0.000 1.218 96 P CA 1.693 64.793 63.100 -0.000 0.000 0.780 96 P CB 0.829 32.529 31.700 -0.000 0.000 0.901 97 G N 1.270 110.070 108.800 -0.000 0.000 2.195 97 G HA2 -0.277 3.683 3.960 0.000 0.000 0.246 97 G HA3 -0.277 3.683 3.960 0.000 0.000 0.246 97 G C 1.190 176.090 174.900 0.000 0.000 0.984 97 G CA 0.590 45.690 45.100 0.000 0.000 0.633 97 G HN 0.473 nan 8.290 nan 0.000 0.525 98 T N 0.438 114.992 114.554 -0.000 0.000 2.770 98 T HA 0.404 4.754 4.350 0.000 0.000 0.263 98 T C 1.829 176.528 174.700 -0.001 0.000 1.039 98 T CA 2.428 64.528 62.100 0.000 0.000 1.142 98 T CB -0.444 68.424 68.868 0.000 0.000 0.868 98 T HN 2.257 nan 8.240 nan 0.000 0.435 99 G N 0.097 108.896 108.800 -0.001 0.000 2.631 99 G HA2 -0.130 3.830 3.960 0.000 0.000 0.504 99 G HA3 -0.130 3.830 3.960 0.000 0.000 0.504 99 G C -0.669 174.229 174.900 -0.003 0.000 1.306 99 G CA -0.621 44.478 45.100 -0.002 0.000 0.897 99 G HN 0.441 nan 8.290 nan 0.000 0.520 100 V N 0.879 120.791 119.914 -0.003 0.000 2.284 100 V HA 0.413 4.533 4.120 0.000 0.000 0.260 100 V C 0.834 176.926 176.094 -0.004 0.000 1.084 100 V CA -0.246 62.052 62.300 -0.005 0.000 0.894 100 V CB 0.512 32.331 31.823 -0.006 0.000 1.119 100 V HN 0.554 nan 8.190 nan 0.000 0.484 101 I N 4.739 125.307 120.570 -0.003 0.000 2.294 101 I HA 0.672 4.842 4.170 0.000 0.000 0.295 101 I C 0.553 176.668 176.117 -0.003 0.000 1.098 101 I CA 0.418 61.716 61.300 -0.002 0.000 1.277 101 I CB 0.453 38.453 38.000 -0.001 0.000 1.434 101 I HN 0.724 nan 8.210 nan 0.000 0.498 102 A N 4.607 127.425 122.820 -0.004 0.000 2.483 102 A HA 0.751 5.071 4.320 0.000 0.000 0.294 102 A C -0.459 177.121 177.584 -0.007 0.000 1.077 102 A CA -0.409 51.625 52.037 -0.006 0.000 0.633 102 A CB 0.303 19.298 19.000 -0.008 0.000 1.318 102 A HN 0.603 nan 8.150 nan 0.000 0.455 103 G N -1.111 107.684 108.800 -0.008 0.000 2.537 103 G HA2 0.614 4.574 3.960 0.000 0.000 0.273 103 G HA3 0.614 4.574 3.960 0.000 0.000 0.273 103 G C 1.177 176.070 174.900 -0.012 0.000 1.189 103 G CA 0.492 45.586 45.100 -0.010 0.000 0.881 103 G HN 2.004 nan 8.290 nan 0.000 0.535 104 A N 0.392 123.205 122.820 -0.011 0.000 1.894 104 A HA -0.176 4.144 4.320 0.000 0.000 0.220 104 A C 2.592 180.166 177.584 -0.017 0.000 1.237 104 A CA 2.635 54.665 52.037 -0.012 0.000 0.660 104 A CB -1.019 17.975 19.000 -0.010 0.000 0.835 104 A HN 0.727 nan 8.150 nan 0.000 0.461 105 V N 0.431 120.330 119.914 -0.024 0.000 2.233 105 V HA -0.186 3.934 4.120 0.000 0.000 0.247 105 V C 0.046 176.120 176.094 -0.033 0.000 1.050 105 V CA 2.617 64.897 62.300 -0.034 0.000 1.010 105 V CB -1.685 30.109 31.823 -0.050 0.000 0.637 105 V HN 0.413 nan 8.190 nan 0.000 0.444 106 P HA -0.164 nan 4.420 nan 0.000 0.215 106 P C 1.692 178.980 177.300 -0.021 0.000 1.153 106 P CA 1.516 64.601 63.100 -0.025 0.000 0.853 106 P CB -0.075 31.614 31.700 -0.018 0.000 0.788 107 R N 0.224 120.714 120.500 -0.017 0.000 2.126 107 R HA -0.158 4.182 4.340 0.000 0.000 0.224 107 R C 2.136 178.426 176.300 -0.016 0.000 1.128 107 R CA 2.052 58.143 56.100 -0.014 0.000 0.895 107 R CB -1.331 28.962 30.300 -0.011 0.000 0.817 107 R HN -0.008 nan 8.270 nan 0.000 0.435 108 A N 1.119 123.931 122.820 -0.015 0.000 1.968 108 A HA -0.299 4.021 4.320 0.000 0.000 0.227 108 A C 2.282 179.854 177.584 -0.020 0.000 1.381 108 A CA 2.506 54.535 52.037 -0.014 0.000 0.697 108 A CB -1.073 17.919 19.000 -0.013 0.000 0.836 108 A HN 0.561 nan 8.150 nan 0.000 0.497 109 I N -1.013 119.541 120.570 -0.025 0.000 2.163 109 I HA -0.219 3.951 4.170 0.000 0.000 0.240 109 I C 2.425 178.523 176.117 -0.031 0.000 1.081 109 I CA 1.265 62.546 61.300 -0.032 0.000 1.353 109 I CB -0.403 37.575 38.000 -0.036 0.000 1.054 109 I HN 0.311 nan 8.210 nan 0.000 0.407 110 L N 0.449 121.656 121.223 -0.026 0.000 2.127 110 L HA -0.222 4.118 4.340 0.000 0.000 0.211 110 L C 2.506 179.364 176.870 -0.020 0.000 1.089 110 L CA 1.396 56.221 54.840 -0.023 0.000 0.757 110 L CB -0.518 41.529 42.059 -0.019 0.000 0.899 110 L HN 0.323 nan 8.230 nan 0.000 0.434 111 E N 0.194 120.384 120.200 -0.016 0.000 2.008 111 E HA -0.155 4.195 4.350 0.000 0.000 0.191 111 E C 2.076 178.670 176.600 -0.011 0.000 0.986 111 E CA 0.943 57.336 56.400 -0.011 0.000 0.807 111 E CB -0.144 29.552 29.700 -0.007 0.000 0.766 111 E HN 0.440 nan 8.360 nan 0.000 0.450 112 L N 0.761 121.975 121.223 -0.015 0.000 2.633 112 L HA -0.008 4.332 4.340 0.000 0.000 0.235 112 L C 2.222 179.077 176.870 -0.025 0.000 1.163 112 L CA 0.154 54.985 54.840 -0.015 0.000 0.859 112 L CB -0.604 41.440 42.059 -0.025 0.000 0.973 112 L HN 0.108 nan 8.230 nan 0.000 0.451 113 A N 0.353 123.157 122.820 -0.027 0.000 2.066 113 A HA 0.195 4.515 4.320 0.000 0.000 0.218 113 A C 1.953 179.527 177.584 -0.018 0.000 1.157 113 A CA 1.134 53.152 52.037 -0.031 0.000 0.670 113 A CB -0.287 18.694 19.000 -0.032 0.000 0.804 113 A HN 0.540 nan 8.150 nan 0.000 0.453 114 G N -2.234 106.561 108.800 -0.009 0.000 2.159 114 G HA2 -0.155 3.805 3.960 0.000 0.000 0.227 114 G HA3 -0.155 3.805 3.960 0.000 0.000 0.227 114 G C 0.253 175.150 174.900 -0.006 0.000 0.986 114 G CA 0.123 45.222 45.100 -0.001 0.000 0.651 114 G HN 0.666 nan 8.290 nan 0.000 0.523 115 V N -0.229 119.678 119.914 -0.012 0.000 3.214 115 V HA 0.782 4.902 4.120 0.000 0.000 0.306 115 V C 1.429 177.517 176.094 -0.009 0.000 1.078 115 V CA 1.279 63.571 62.300 -0.013 0.000 1.077 115 V CB 1.743 33.555 31.823 -0.018 0.000 1.121 115 V HN 0.479 nan 8.190 nan 0.000 0.468 116 T N 0.303 114.852 114.554 -0.009 0.000 3.416 116 T HA 0.180 4.530 4.350 0.000 0.000 0.298 116 T C -0.616 174.081 174.700 -0.005 0.000 0.874 116 T CA -0.067 62.029 62.100 -0.006 0.000 0.901 116 T CB -0.269 68.597 68.868 -0.003 0.000 1.215 116 T HN 0.766 nan 8.240 nan 0.000 0.677 117 D N 1.596 121.992 120.400 -0.007 0.000 2.333 117 D HA 0.398 5.038 4.640 0.000 0.000 0.225 117 D C -0.936 175.360 176.300 -0.006 0.000 1.345 117 D CA -0.113 53.884 54.000 -0.005 0.000 0.971 117 D CB 1.356 42.153 40.800 -0.004 0.000 1.451 117 D HN 0.443 nan 8.370 nan 0.000 0.561 118 I N 0.009 120.575 120.570 -0.005 0.000 3.093 118 I HA 0.468 4.638 4.170 0.000 0.000 0.308 118 I C -1.036 175.080 176.117 -0.001 0.000 1.303 118 I CA -1.021 60.277 61.300 -0.004 0.000 0.975 118 I CB 2.544 40.540 38.000 -0.007 0.000 1.286 118 I HN -0.006 nan 8.210 nan 0.000 0.459 119 L N 2.516 123.740 121.223 0.002 0.000 2.349 119 L HA 0.653 4.993 4.340 0.000 0.000 0.278 119 L C -0.323 176.550 176.870 0.005 0.000 0.996 119 L CA -0.333 54.509 54.840 0.003 0.000 0.825 119 L CB 2.005 44.067 42.059 0.006 0.000 1.243 119 L HN 0.777 nan 8.230 nan 0.000 0.412 120 T N -0.553 114.002 114.554 0.003 0.000 2.916 120 T HA 0.796 5.146 4.350 0.000 0.000 0.292 120 T C -0.782 173.921 174.700 0.004 0.000 1.064 120 T CA -0.935 61.167 62.100 0.004 0.000 1.011 120 T CB 2.798 71.666 68.868 -0.000 0.000 1.152 120 T HN 0.296 nan 8.240 nan 0.000 0.510 121 K N 0.621 121.025 120.400 0.006 0.000 2.565 121 K HA 0.335 4.655 4.320 0.000 0.000 0.251 121 K C -1.394 175.210 176.600 0.006 0.000 0.956 121 K CA -0.339 55.951 56.287 0.005 0.000 0.809 121 K CB 1.818 34.322 32.500 0.007 0.000 1.267 121 K HN 0.754 nan 8.250 nan 0.000 0.438 122 E N 4.740 124.943 120.200 0.004 0.000 2.130 122 E HA 0.293 4.643 4.350 0.000 0.000 0.284 122 E C -0.386 176.218 176.600 0.007 0.000 1.018 122 E CA -0.478 55.925 56.400 0.005 0.000 0.817 122 E CB 0.949 30.649 29.700 -0.000 0.000 1.078 122 E HN 0.381 nan 8.360 nan 0.000 0.396 123 L N 1.916 123.146 121.223 0.011 0.000 2.333 123 L HA 0.568 4.908 4.340 0.000 0.000 0.269 123 L C 0.887 177.764 176.870 0.012 0.000 1.010 123 L CA -0.491 54.355 54.840 0.010 0.000 0.818 123 L CB 1.641 43.706 42.059 0.011 0.000 1.306 123 L HN 0.850 nan 8.230 nan 0.000 0.430 124 G N 1.469 110.274 108.800 0.007 0.000 2.539 124 G HA2 -0.284 3.676 3.960 0.000 0.000 0.256 124 G HA3 -0.284 3.676 3.960 0.000 0.000 0.256 124 G C -0.012 174.890 174.900 0.004 0.000 1.233 124 G CA -0.001 45.102 45.100 0.005 0.000 0.936 124 G HN 0.844 nan 8.290 nan 0.000 0.571 125 S N 0.217 115.919 115.700 0.004 0.000 2.573 125 S HA 0.227 4.697 4.470 0.000 0.000 0.297 125 S C 1.263 175.865 174.600 0.004 0.000 1.280 125 S CA 1.009 59.210 58.200 0.001 0.000 1.061 125 S CB 0.349 63.549 63.200 0.001 0.000 0.812 125 S HN 0.701 nan 8.310 nan 0.000 0.500 126 R N 2.908 123.405 120.500 -0.004 0.000 2.507 126 R HA 0.173 4.513 4.340 0.000 0.000 0.298 126 R C 0.155 176.444 176.300 -0.019 0.000 0.999 126 R CA -0.276 55.819 56.100 -0.008 0.000 1.082 126 R CB -0.865 29.429 30.300 -0.010 0.000 1.246 126 R HN 0.654 nan 8.270 nan 0.000 0.553 127 N N 3.633 122.321 118.700 -0.020 0.000 2.423 127 N HA -0.022 4.718 4.740 0.000 0.000 0.275 127 N C -1.440 174.028 175.510 -0.070 0.000 1.283 127 N CA -1.046 51.980 53.050 -0.040 0.000 0.932 127 N CB 1.178 39.642 38.487 -0.038 0.000 1.185 127 N HN 0.009 nan 8.380 nan 0.000 0.483 128 P HA -0.253 nan 4.420 nan 0.000 0.218 128 P C 1.630 178.805 177.300 -0.208 0.000 1.165 128 P CA 1.530 64.562 63.100 -0.115 0.000 0.922 128 P CB 0.173 31.817 31.700 -0.094 0.000 0.794 129 I N -0.377 120.021 120.570 -0.287 0.000 2.248 129 I HA -0.258 3.912 4.170 0.000 0.000 0.248 129 I C 2.237 178.034 176.117 -0.533 0.000 1.107 129 I CA 1.639 62.618 61.300 -0.535 0.000 1.373 129 I CB -0.831 36.785 38.000 -0.641 0.000 1.055 129 I HN 0.018 nan 8.210 nan 0.000 0.418 130 N N 0.444 119.027 118.700 -0.195 0.000 2.376 130 N HA -0.019 4.721 4.740 0.000 0.000 0.177 130 N C 1.882 177.422 175.510 0.050 0.000 1.024 130 N CA 0.871 53.979 53.050 0.097 0.000 0.893 130 N CB 0.150 38.781 38.487 0.240 0.000 0.980 130 N HN 0.264 nan 8.380 nan 0.000 0.439 131 I N 1.696 122.237 120.570 -0.048 0.000 2.252 131 I HA -0.120 4.050 4.170 0.000 0.000 0.245 131 I C 2.319 178.375 176.117 -0.102 0.000 1.102 131 I CA 0.485 61.761 61.300 -0.039 0.000 1.385 131 I CB -1.136 36.839 38.000 -0.043 0.000 1.064 131 I HN -0.026 nan 8.210 nan 0.000 0.414 132 A N 0.518 123.224 122.820 -0.190 0.000 1.849 132 A HA -0.271 4.049 4.320 0.000 0.000 0.217 132 A C 2.310 179.793 177.584 -0.168 0.000 1.202 132 A CA 1.697 53.615 52.037 -0.197 0.000 0.629 132 A CB -1.470 17.353 19.000 -0.295 0.000 0.834 132 A HN 0.459 nan 8.150 nan 0.000 0.447 133 Y N -0.262 119.816 120.300 -0.369 0.000 2.241 133 Y HA -0.245 4.305 4.550 -0.000 0.000 0.286 133 Y C 2.912 178.458 175.900 -0.591 0.000 1.166 133 Y CA 0.315 58.032 58.100 -0.638 0.000 1.203 133 Y CB -0.277 37.398 38.460 -1.309 0.000 0.977 133 Y HN 0.440 nan 8.280 nan 0.000 0.529 134 A N 0.107 122.786 122.820 -0.236 0.000 1.832 134 A HA -0.187 4.133 4.320 0.000 0.000 0.214 134 A C 2.232 179.787 177.584 -0.048 0.000 1.200 134 A CA 2.154 54.153 52.037 -0.063 0.000 0.610 134 A CB -1.312 17.721 19.000 0.055 0.000 0.842 134 A HN 0.333 nan 8.150 nan 0.000 0.444 135 T N 0.269 114.795 114.554 -0.047 0.000 2.624 135 T HA -0.234 4.116 4.350 0.000 0.000 0.268 135 T C 2.016 176.691 174.700 -0.042 0.000 1.041 135 T CA 1.975 64.054 62.100 -0.035 0.000 1.159 135 T CB -0.351 68.494 68.868 -0.040 0.000 0.863 135 T HN 0.274 nan 8.240 nan 0.000 0.434 136 M N 0.926 120.492 119.600 -0.056 0.000 2.088 136 M HA -0.116 4.364 4.480 0.000 0.000 0.256 136 M C 2.346 178.611 176.300 -0.057 0.000 1.071 136 M CA 1.610 56.877 55.300 -0.055 0.000 1.097 136 M CB -1.236 31.332 32.600 -0.053 0.000 1.315 136 M HN 0.186 nan 8.290 nan 0.000 0.406 137 E N 0.088 120.246 120.200 -0.071 0.000 2.038 137 E HA -0.133 4.217 4.350 0.000 0.000 0.195 137 E C 2.068 178.662 176.600 -0.011 0.000 1.000 137 E CA 1.555 57.931 56.400 -0.041 0.000 0.803 137 E CB -0.452 29.234 29.700 -0.022 0.000 0.750 137 E HN 0.467 nan 8.360 nan 0.000 0.448 138 A N 1.526 124.344 122.820 -0.004 0.000 1.882 138 A HA -0.271 4.049 4.320 0.000 0.000 0.220 138 A C 2.484 180.070 177.584 0.003 0.000 1.253 138 A CA 2.324 54.368 52.037 0.011 0.000 0.664 138 A CB -1.192 17.812 19.000 0.007 0.000 0.838 138 A HN 0.284 nan 8.150 nan 0.000 0.460 139 L N -1.547 119.666 121.223 -0.017 0.000 1.990 139 L HA -0.262 4.078 4.340 0.000 0.000 0.213 139 L C 2.793 179.650 176.870 -0.022 0.000 1.072 139 L CA 1.977 56.800 54.840 -0.028 0.000 0.755 139 L CB -0.715 41.323 42.059 -0.036 0.000 0.889 139 L HN 0.378 nan 8.230 nan 0.000 0.432 140 R N -0.016 120.472 120.500 -0.021 0.000 2.204 140 R HA -0.238 4.102 4.340 0.000 0.000 0.253 140 R C 2.079 178.379 176.300 0.001 0.000 1.172 140 R CA 1.597 57.687 56.100 -0.016 0.000 0.994 140 R CB -0.307 29.980 30.300 -0.021 0.000 0.874 140 R HN 0.605 nan 8.270 nan 0.000 0.462 141 Q N -0.031 119.778 119.800 0.016 0.000 2.356 141 Q HA 0.158 4.498 4.340 0.000 0.000 0.205 141 Q C 0.263 176.305 176.000 0.070 0.000 0.901 141 Q CA -0.179 55.649 55.803 0.042 0.000 0.938 141 Q CB 0.390 29.161 28.738 0.055 0.000 1.081 141 Q HN 0.292 nan 8.270 nan 0.000 0.517 142 L N 2.041 123.278 121.223 0.023 0.000 2.529 142 L HA 0.004 4.344 4.340 0.000 0.000 0.287 142 L C 0.276 177.149 176.870 0.005 0.000 1.241 142 L CA 0.519 55.330 54.840 -0.048 0.000 0.857 142 L CB 0.135 42.105 42.059 -0.149 0.000 1.113 142 L HN 0.051 nan 8.230 nan 0.000 0.504 143 R N 1.111 121.631 120.500 0.035 0.000 2.621 143 R HA 0.421 4.761 4.340 0.000 0.000 0.284 143 R C -0.750 175.574 176.300 0.041 0.000 0.998 143 R CA -0.717 55.425 56.100 0.070 0.000 0.895 143 R CB 1.893 32.275 30.300 0.137 0.000 1.195 143 R HN 0.501 nan 8.270 nan 0.000 0.450 144 T N 1.660 116.226 114.554 0.021 0.000 2.913 144 T HA 0.133 4.483 4.350 0.000 0.000 0.287 144 T C 1.472 176.194 174.700 0.035 0.000 1.008 144 T CA -0.516 61.594 62.100 0.016 0.000 1.067 144 T CB 1.480 70.350 68.868 0.004 0.000 0.996 144 T HN 0.463 nan 8.240 nan 0.000 0.513 145 K N 1.365 121.785 120.400 0.034 0.000 2.218 145 K HA -0.174 4.146 4.320 0.000 0.000 0.205 145 K C 2.075 178.689 176.600 0.024 0.000 1.046 145 K CA 1.415 57.721 56.287 0.033 0.000 0.933 145 K CB -0.359 32.157 32.500 0.026 0.000 0.728 145 K HN 0.642 nan 8.250 nan 0.000 0.454 146 A N 2.170 125.001 122.820 0.018 0.000 1.844 146 A HA -0.271 4.049 4.320 0.000 0.000 0.214 146 A C 1.599 179.193 177.584 0.016 0.000 1.217 146 A CA 2.305 54.351 52.037 0.014 0.000 0.644 146 A CB -1.283 17.723 19.000 0.010 0.000 0.850 146 A HN 0.577 nan 8.150 nan 0.000 0.456 147 D N -0.059 120.351 120.400 0.017 0.000 2.191 147 D HA -0.207 4.433 4.640 0.000 0.000 0.190 147 D C 1.728 178.040 176.300 0.020 0.000 1.007 147 D CA 1.834 55.845 54.000 0.018 0.000 0.865 147 D CB -1.051 39.762 40.800 0.021 0.000 0.929 147 D HN 0.243 nan 8.370 nan 0.000 0.447 148 V N 1.447 121.376 119.914 0.026 0.000 2.214 148 V HA -0.328 3.792 4.120 0.000 0.000 0.247 148 V C 2.512 178.615 176.094 0.015 0.000 1.051 148 V CA 2.456 64.770 62.300 0.023 0.000 1.003 148 V CB -1.143 30.698 31.823 0.029 0.000 0.635 148 V HN 0.439 nan 8.190 nan 0.000 0.447 149 E N 0.235 120.443 120.200 0.014 0.000 2.204 149 E HA -0.251 4.099 4.350 0.000 0.000 0.195 149 E C 2.295 178.900 176.600 0.009 0.000 0.990 149 E CA 0.951 57.358 56.400 0.010 0.000 0.821 149 E CB -0.315 29.391 29.700 0.010 0.000 0.750 149 E HN 0.317 nan 8.360 nan 0.000 0.477 150 R N 0.973 121.479 120.500 0.010 0.000 2.148 150 R HA 0.050 4.390 4.340 0.000 0.000 0.227 150 R C 2.045 178.349 176.300 0.008 0.000 1.103 150 R CA 0.730 56.835 56.100 0.009 0.000 0.983 150 R CB -0.272 30.034 30.300 0.009 0.000 0.874 150 R HN 0.374 nan 8.270 nan 0.000 0.451 151 L N 0.141 121.369 121.223 0.009 0.000 2.418 151 L HA 0.029 4.369 4.340 0.000 0.000 0.218 151 L C 1.030 177.903 176.870 0.005 0.000 1.125 151 L CA 0.701 55.546 54.840 0.007 0.000 0.835 151 L CB -0.008 42.056 42.059 0.009 0.000 0.953 151 L HN 0.040 nan 8.230 nan 0.000 0.454 152 R N -0.577 119.926 120.500 0.005 0.000 2.586 152 R HA 0.125 4.465 4.340 0.000 0.000 0.336 152 R C 0.960 177.262 176.300 0.003 0.000 1.060 152 R CA -0.164 55.939 56.100 0.004 0.000 1.079 152 R CB 0.520 30.822 30.300 0.003 0.000 1.317 152 R HN 0.178 nan 8.270 nan 0.000 0.568 153 K N 1.155 121.557 120.400 0.004 0.000 2.849 153 K HA 0.259 4.579 4.320 0.000 0.000 0.175 153 K C 0.610 177.211 176.600 0.003 0.000 1.113 153 K CA 0.879 57.168 56.287 0.003 0.000 1.286 153 K CB -0.060 32.442 32.500 0.004 0.000 1.776 153 K HN 0.166 nan 8.250 nan 0.000 0.472 154 G N 0.000 108.802 108.800 0.003 0.000 5.446 154 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 154 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 154 G CA 0.000 45.101 45.100 0.002 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925