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 2f0i_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MYKGQPMTFR LLLVDTPETK HPKKGVEKYG DATA SEQUENCE PEASAFTKKM VENAKKLEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY KPNNTHEQHL RKSEAQAKKE KLNIWS 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.687 176.600 0.145 0.000 0.988 6 K CA 0.000 56.347 56.287 0.100 0.000 0.838 6 K CB 0.000 32.557 32.500 0.095 0.000 1.064 7 L N 4.320 125.596 121.223 0.088 0.000 2.506 7 L HA 0.098 4.439 4.340 0.001 0.000 0.281 7 L C 0.663 177.589 176.870 0.093 0.000 1.228 7 L CA 0.470 55.336 54.840 0.044 0.000 0.850 7 L CB -0.117 41.977 42.059 0.059 0.000 1.110 7 L HN 0.677 nan 8.230 nan 0.000 0.496 8 H N 0.972 120.117 119.070 0.125 0.000 2.851 8 H HA 0.465 5.021 4.556 0.001 0.000 0.372 8 H C -1.301 174.093 175.328 0.110 0.000 1.158 8 H CA -1.222 54.882 56.048 0.092 0.000 1.159 8 H CB 1.398 31.211 29.762 0.085 0.000 1.757 8 H HN 0.417 nan 8.280 nan 0.000 0.546 9 K N 1.656 122.146 120.400 0.150 0.000 2.185 9 K HA 0.287 4.608 4.320 0.001 0.000 0.271 9 K C -0.251 176.454 176.600 0.175 0.000 1.013 9 K CA -0.390 55.949 56.287 0.086 0.000 0.943 9 K CB 1.257 33.710 32.500 -0.077 0.000 0.998 9 K HN 0.591 nan 8.250 nan 0.000 0.468 10 E N 2.578 122.889 120.200 0.186 0.000 2.317 10 E HA 0.306 4.656 4.350 0.001 0.000 0.270 10 E C -2.549 174.151 176.600 0.166 0.000 0.885 10 E CA -2.314 54.221 56.400 0.226 0.000 0.760 10 E CB 1.956 31.899 29.700 0.404 0.000 1.227 10 E HN 0.352 nan 8.360 nan 0.000 0.434 11 P HA 0.280 nan 4.420 nan 0.000 0.274 11 P C -1.232 176.143 177.300 0.124 0.000 1.237 11 P CA -0.193 62.960 63.100 0.089 0.000 0.793 11 P CB 1.065 32.798 31.700 0.056 0.000 0.977 12 A N 1.003 123.869 122.820 0.077 0.000 2.609 12 A HA 0.734 5.055 4.320 0.001 0.000 0.291 12 A C -1.018 176.588 177.584 0.037 0.000 1.096 12 A CA -0.432 51.654 52.037 0.082 0.000 0.684 12 A CB 1.070 20.084 19.000 0.023 0.000 1.282 12 A HN 0.417 nan 8.150 nan 0.000 0.412 13 T N 1.144 115.725 114.554 0.045 0.000 2.841 13 T HA 0.511 4.861 4.350 0.001 0.000 0.283 13 T C -0.479 174.236 174.700 0.026 0.000 1.000 13 T CA -0.367 61.750 62.100 0.029 0.000 0.977 13 T CB 1.233 70.122 68.868 0.035 0.000 0.979 13 T HN 0.806 nan 8.240 nan 0.000 0.446 14 L N 3.668 124.898 121.223 0.013 0.000 2.453 14 L HA 0.375 4.715 4.340 0.001 0.000 0.272 14 L C 0.375 177.262 176.870 0.028 0.000 1.182 14 L CA 0.571 55.419 54.840 0.012 0.000 0.858 14 L CB -0.061 41.999 42.059 0.001 0.000 1.120 14 L HN 0.763 nan 8.230 nan 0.000 0.474 15 I N 2.160 122.753 120.570 0.039 0.000 3.345 15 I HA 0.220 4.391 4.170 0.001 0.000 0.258 15 I C 0.272 176.409 176.117 0.033 0.000 1.134 15 I CA -0.081 61.244 61.300 0.042 0.000 1.457 15 I CB 0.170 38.205 38.000 0.059 0.000 1.425 15 I HN 0.560 nan 8.210 nan 0.000 0.461 16 K N 1.073 121.495 120.400 0.037 0.000 2.557 16 K HA 0.575 4.896 4.320 0.001 0.000 0.257 16 K C -1.523 175.094 176.600 0.029 0.000 0.933 16 K CA -0.586 55.718 56.287 0.029 0.000 0.820 16 K CB 2.098 34.616 32.500 0.030 0.000 1.330 16 K HN 0.072 nan 8.250 nan 0.000 0.432 17 A N 4.066 126.899 122.820 0.021 0.000 2.401 17 A HA 0.369 4.689 4.320 0.001 0.000 0.259 17 A C 0.484 178.083 177.584 0.025 0.000 1.103 17 A CA -0.239 51.811 52.037 0.023 0.000 0.789 17 A CB 0.054 19.064 19.000 0.016 0.000 1.035 17 A HN 0.785 nan 8.150 nan 0.000 0.491 18 I N 0.189 120.777 120.570 0.029 0.000 3.445 18 I HA 0.185 4.356 4.170 0.001 0.000 0.288 18 I C 0.307 176.437 176.117 0.021 0.000 1.198 18 I CA 0.691 62.005 61.300 0.023 0.000 1.417 18 I CB 0.395 38.408 38.000 0.022 0.000 1.205 18 I HN 0.672 nan 8.210 nan 0.000 0.448 19 D N -1.936 118.480 120.400 0.027 0.000 2.713 19 D HA 0.260 4.900 4.640 0.001 0.000 0.306 19 D C 0.641 176.965 176.300 0.041 0.000 1.299 19 D CA 0.123 54.141 54.000 0.029 0.000 0.823 19 D CB 0.878 41.690 40.800 0.021 0.000 1.353 19 D HN -0.081 nan 8.370 nan 0.000 0.447 20 G N -0.233 108.594 108.800 0.045 0.000 2.448 20 G HA2 -0.163 3.797 3.960 0.001 0.000 0.219 20 G HA3 -0.163 3.797 3.960 0.001 0.000 0.219 20 G C 0.733 175.664 174.900 0.052 0.000 1.127 20 G CA 1.509 46.644 45.100 0.059 0.000 0.766 20 G HN 0.548 nan 8.290 nan 0.000 0.552 21 D N -1.396 119.028 120.400 0.039 0.000 2.469 21 D HA 0.123 4.763 4.640 0.001 0.000 0.213 21 D C 0.224 176.546 176.300 0.037 0.000 1.135 21 D CA -0.002 54.019 54.000 0.035 0.000 0.834 21 D CB 0.087 40.905 40.800 0.030 0.000 1.009 21 D HN 0.019 nan 8.370 nan 0.000 0.507 22 T N 0.253 114.829 114.554 0.038 0.000 2.921 22 T HA 0.533 4.883 4.350 0.001 0.000 0.297 22 T C -1.293 173.440 174.700 0.054 0.000 1.013 22 T CA -0.679 61.449 62.100 0.046 0.000 0.990 22 T CB 2.515 71.398 68.868 0.026 0.000 1.023 22 T HN -0.046 nan 8.240 nan 0.000 0.447 23 V N 2.976 122.939 119.914 0.081 0.000 2.841 23 V HA 0.626 4.746 4.120 0.001 0.000 0.310 23 V C -1.111 175.061 176.094 0.130 0.000 1.090 23 V CA -0.922 61.423 62.300 0.075 0.000 0.930 23 V CB 2.171 34.017 31.823 0.038 0.000 1.014 23 V HN 0.785 nan 8.190 nan 0.000 0.425 24 K N 5.298 125.762 120.400 0.107 0.000 2.211 24 K HA 0.721 5.041 4.320 0.001 0.000 0.275 24 K C -1.288 175.391 176.600 0.133 0.000 1.024 24 K CA -0.316 56.054 56.287 0.138 0.000 0.887 24 K CB 0.980 33.536 32.500 0.092 0.000 1.084 24 K HN 0.609 nan 8.250 nan 0.000 0.463 25 L N 3.207 124.552 121.223 0.203 0.000 2.371 25 L HA 0.513 4.854 4.340 0.001 0.000 0.262 25 L C -0.626 176.367 176.870 0.204 0.000 1.006 25 L CA -1.335 53.590 54.840 0.141 0.000 0.818 25 L CB 1.868 43.927 42.059 0.001 0.000 1.354 25 L HN 0.535 nan 8.230 nan 0.000 0.415 26 M N 2.486 122.177 119.600 0.152 0.000 2.105 26 M HA 0.296 4.776 4.480 0.001 0.000 0.350 26 M C -1.468 174.974 176.300 0.236 0.000 1.308 26 M CA 0.030 55.432 55.300 0.170 0.000 1.108 26 M CB 0.202 32.862 32.600 0.101 0.000 1.622 26 M HN 0.370 nan 8.290 nan 0.000 0.468 27 Y N 4.555 124.952 120.300 0.161 0.000 2.338 27 Y HA 0.386 4.936 4.550 0.001 0.000 0.333 27 Y C -0.167 175.830 175.900 0.163 0.000 0.968 27 Y CA -0.958 57.253 58.100 0.185 0.000 1.123 27 Y CB 1.042 39.714 38.460 0.353 0.000 1.165 27 Y HN 0.800 nan 8.280 nan 0.000 0.452 28 K N 5.011 125.145 120.400 -0.444 0.000 3.311 28 K HA -0.237 4.084 4.320 0.001 0.000 0.270 28 K C 0.964 177.494 176.600 -0.117 0.000 0.927 28 K CA 1.181 57.259 56.287 -0.347 0.000 0.706 28 K CB -1.474 30.706 32.500 -0.532 0.000 1.418 28 K HN 1.324 nan 8.250 nan 0.000 0.459 29 G N -1.029 107.749 108.800 -0.038 0.000 2.184 29 G HA2 -0.323 3.638 3.960 0.001 0.000 0.264 29 G HA3 -0.323 3.638 3.960 0.001 0.000 0.264 29 G C -0.176 174.751 174.900 0.044 0.000 0.975 29 G CA 0.388 45.492 45.100 0.008 0.000 0.642 29 G HN 0.308 nan 8.290 nan 0.000 0.536 30 Q N 0.556 120.406 119.800 0.083 0.000 2.316 30 Q HA 0.514 4.854 4.340 0.001 0.000 0.264 30 Q C -2.522 173.569 176.000 0.151 0.000 0.987 30 Q CA -2.196 53.673 55.803 0.112 0.000 0.852 30 Q CB 2.010 30.828 28.738 0.132 0.000 1.287 30 Q HN 0.195 nan 8.270 nan 0.000 0.448 31 P HA 0.216 nan 4.420 nan 0.000 0.271 31 P C -0.623 176.767 177.300 0.151 0.000 1.216 31 P CA 0.219 63.399 63.100 0.133 0.000 0.771 31 P CB 0.612 32.366 31.700 0.090 0.000 0.864 32 M N 1.450 121.174 119.600 0.206 0.000 2.433 32 M HA 0.271 4.751 4.480 0.001 0.000 0.290 32 M C -0.669 175.722 176.300 0.153 0.000 1.173 32 M CA -0.422 54.966 55.300 0.146 0.000 0.905 32 M CB 2.550 35.246 32.600 0.161 0.000 1.692 32 M HN 0.127 nan 8.290 nan 0.000 0.462 33 T N 2.964 117.531 114.554 0.022 0.000 2.817 33 T HA 0.516 4.866 4.350 0.001 0.000 0.293 33 T C -0.990 173.664 174.700 -0.076 0.000 0.964 33 T CA 0.084 62.211 62.100 0.046 0.000 1.085 33 T CB 0.106 68.984 68.868 0.016 0.000 0.921 33 T HN 0.237 nan 8.240 nan 0.000 0.502 34 F N 2.132 122.078 119.950 -0.007 0.000 2.469 34 F HA 0.584 5.112 4.527 0.000 0.000 0.332 34 F C 0.443 176.225 175.800 -0.031 0.000 1.103 34 F CA -1.251 56.728 58.000 -0.035 0.000 0.979 34 F CB 1.567 40.515 39.000 -0.086 0.000 1.137 34 F HN 0.280 nan 8.300 nan 0.000 0.463 35 R N 3.334 123.893 120.500 0.099 0.000 2.312 35 R HA 0.501 4.841 4.340 0.001 0.000 0.311 35 R C -1.351 174.981 176.300 0.054 0.000 1.004 35 R CA -0.359 55.778 56.100 0.061 0.000 0.902 35 R CB 0.446 30.767 30.300 0.035 0.000 1.073 35 R HN 0.735 nan 8.270 nan 0.000 0.457 36 L N 5.858 127.101 121.223 0.034 0.000 2.418 36 L HA 0.173 4.513 4.340 0.001 0.000 0.274 36 L C 0.322 177.176 176.870 -0.027 0.000 1.135 36 L CA -0.226 54.613 54.840 -0.001 0.000 0.870 36 L CB 0.348 42.415 42.059 0.013 0.000 1.154 36 L HN 0.537 nan 8.230 nan 0.000 0.462 37 L N 5.649 126.799 121.223 -0.122 0.000 2.490 37 L HA -0.039 4.301 4.340 0.001 0.000 0.274 37 L C 1.007 177.866 176.870 -0.018 0.000 1.201 37 L CA 0.267 55.011 54.840 -0.160 0.000 0.869 37 L CB 0.350 42.078 42.059 -0.552 0.000 1.123 37 L HN 0.696 nan 8.230 nan 0.000 0.484 38 L N 1.957 123.198 121.223 0.029 0.000 4.950 38 L HA -0.175 4.165 4.340 0.001 0.000 0.413 38 L C -0.258 176.646 176.870 0.058 0.000 1.020 38 L CA 0.321 55.202 54.840 0.067 0.000 1.239 38 L CB -1.916 40.233 42.059 0.150 0.000 2.004 38 L HN 0.550 nan 8.230 nan 0.000 0.658 39 V N -3.853 116.091 119.914 0.049 0.000 2.735 39 V HA 0.777 4.897 4.120 0.001 0.000 0.310 39 V C -0.468 175.648 176.094 0.038 0.000 1.061 39 V CA -0.670 61.654 62.300 0.041 0.000 0.913 39 V CB 2.705 34.546 31.823 0.031 0.000 1.005 39 V HN 0.092 nan 8.190 nan 0.000 0.428 40 D N 3.559 123.980 120.400 0.033 0.000 2.381 40 D HA 0.518 5.158 4.640 0.001 0.000 0.235 40 D C 0.179 176.481 176.300 0.003 0.000 1.068 40 D CA 0.095 54.112 54.000 0.030 0.000 0.832 40 D CB 2.108 42.932 40.800 0.039 0.000 1.101 40 D HN 0.986 nan 8.370 nan 0.000 0.515 41 T N -0.742 113.815 114.554 0.006 0.000 2.943 41 T HA 0.625 4.976 4.350 0.001 0.000 0.284 41 T C -2.608 172.089 174.700 -0.004 0.000 1.015 41 T CA -2.164 59.928 62.100 -0.014 0.000 1.042 41 T CB 1.620 70.487 68.868 -0.001 0.000 1.055 41 T HN -0.058 nan 8.240 nan 0.000 0.500 42 P HA 0.305 nan 4.420 nan 0.000 0.268 42 P C -0.430 176.883 177.300 0.022 0.000 1.205 42 P CA -0.234 62.864 63.100 -0.002 0.000 0.771 42 P CB 0.390 32.098 31.700 0.013 0.000 0.858 43 E N -0.113 120.108 120.200 0.035 0.000 2.222 43 E HA 0.276 4.626 4.350 0.001 0.000 0.267 43 E C 0.689 177.316 176.600 0.045 0.000 0.963 43 E CA -0.473 55.961 56.400 0.057 0.000 0.837 43 E CB 1.032 30.798 29.700 0.109 0.000 1.183 43 E HN 0.442 nan 8.360 nan 0.000 0.403 44 T N -1.636 112.941 114.554 0.038 0.000 3.040 44 T HA 0.097 4.447 4.350 0.001 0.000 0.252 44 T C 0.632 175.351 174.700 0.031 0.000 1.064 44 T CA 0.108 62.224 62.100 0.026 0.000 1.110 44 T CB 0.104 68.983 68.868 0.018 0.000 0.921 44 T HN 0.229 nan 8.240 nan 0.000 0.480 45 K N 1.939 122.360 120.400 0.035 0.000 3.122 45 K HA 0.234 4.554 4.320 0.001 0.000 0.193 45 K C -0.546 176.071 176.600 0.028 0.000 1.141 45 K CA -0.550 55.749 56.287 0.020 0.000 0.975 45 K CB 0.377 32.872 32.500 -0.007 0.000 1.173 45 K HN 0.410 nan 8.250 nan 0.000 0.546 46 H N 1.646 120.701 119.070 -0.026 0.000 2.610 46 H HA 0.106 4.663 4.556 0.001 0.000 0.336 46 H C -1.770 173.540 175.328 -0.030 0.000 1.087 46 H CA -1.558 54.473 56.048 -0.028 0.000 1.405 46 H CB 1.501 31.250 29.762 -0.022 0.000 1.460 46 H HN 0.039 nan 8.280 nan 0.000 0.538 47 P HA -0.160 nan 4.420 nan 0.000 0.215 47 P C 0.720 177.952 177.300 -0.113 0.000 1.163 47 P CA 1.902 64.797 63.100 -0.342 0.000 0.894 47 P CB 0.468 31.909 31.700 -0.431 0.000 0.791 48 K N -1.845 118.587 120.400 0.053 0.000 2.225 48 K HA 0.047 4.367 4.320 0.001 0.000 0.204 48 K C 2.048 178.801 176.600 0.255 0.000 1.047 48 K CA 0.495 56.915 56.287 0.221 0.000 0.970 48 K CB -0.228 32.422 32.500 0.249 0.000 0.939 48 K HN -0.203 nan 8.250 nan 0.000 0.472 49 K N -0.044 120.566 120.400 0.350 0.000 2.031 49 K HA 0.038 4.358 4.320 0.001 0.000 0.205 49 K C 0.975 177.604 176.600 0.049 0.000 1.049 49 K CA 1.915 58.214 56.287 0.019 0.000 0.939 49 K CB -0.174 32.157 32.500 -0.282 0.000 0.717 49 K HN 0.296 nan 8.250 nan 0.000 0.438 50 G N -1.135 107.737 108.800 0.120 0.000 2.952 50 G HA2 -0.218 3.742 3.960 0.001 0.000 0.226 50 G HA3 -0.218 3.742 3.960 0.001 0.000 0.226 50 G C -1.082 173.845 174.900 0.046 0.000 1.462 50 G CA -0.214 44.928 45.100 0.071 0.000 1.157 50 G HN 0.129 nan 8.290 nan 0.000 0.544 51 V N 3.387 123.306 119.914 0.007 0.000 2.247 51 V HA 0.416 4.537 4.120 0.001 0.000 0.262 51 V C 0.473 176.547 176.094 -0.033 0.000 1.096 51 V CA -0.135 62.161 62.300 -0.007 0.000 0.895 51 V CB 0.238 32.054 31.823 -0.013 0.000 1.141 51 V HN 0.579 nan 8.190 nan 0.000 0.478 52 E N 2.326 122.502 120.200 -0.040 0.000 2.376 52 E HA 0.294 4.644 4.350 0.001 0.000 0.254 52 E C -0.086 176.477 176.600 -0.061 0.000 1.213 52 E CA -0.975 55.386 56.400 -0.064 0.000 0.945 52 E CB 0.824 30.474 29.700 -0.083 0.000 1.057 52 E HN 0.240 nan 8.360 nan 0.000 0.479 53 K N 1.051 121.406 120.400 -0.075 0.000 2.338 53 K HA 0.012 4.332 4.320 0.001 0.000 0.290 53 K C -1.344 175.226 176.600 -0.049 0.000 1.069 53 K CA 0.238 56.441 56.287 -0.140 0.000 0.941 53 K CB -0.664 31.748 32.500 -0.147 0.000 1.023 53 K HN 0.640 nan 8.250 nan 0.000 0.477 54 Y N 0.711 120.965 120.300 -0.076 0.000 4.885 54 Y HA -0.242 4.308 4.550 0.000 0.000 0.283 54 Y C 1.371 177.234 175.900 -0.062 0.000 0.850 54 Y CA 0.960 59.013 58.100 -0.079 0.000 1.689 54 Y CB -1.765 36.623 38.460 -0.121 0.000 1.083 54 Y HN 0.699 nan 8.280 nan 0.000 0.478 55 G N 0.391 109.222 108.800 0.051 0.000 2.459 55 G HA2 -0.191 3.769 3.960 0.001 0.000 0.217 55 G HA3 -0.191 3.769 3.960 0.001 0.000 0.217 55 G C -0.566 174.353 174.900 0.032 0.000 1.183 55 G CA 1.714 46.833 45.100 0.031 0.000 0.776 55 G HN 0.377 nan 8.290 nan 0.000 0.552 56 P HA -0.007 nan 4.420 nan 0.000 0.216 56 P C 1.470 178.799 177.300 0.048 0.000 1.153 56 P CA 1.310 64.422 63.100 0.020 0.000 0.848 56 P CB 0.057 31.755 31.700 -0.003 0.000 0.787 57 E N -0.341 119.895 120.200 0.061 0.000 2.077 57 E HA -0.116 4.234 4.350 0.001 0.000 0.193 57 E C 2.142 178.815 176.600 0.121 0.000 0.989 57 E CA 1.506 57.967 56.400 0.102 0.000 0.800 57 E CB -1.096 28.693 29.700 0.147 0.000 0.746 57 E HN 0.128 nan 8.360 nan 0.000 0.452 58 A N 0.253 123.128 122.820 0.091 0.000 1.930 58 A HA -0.176 4.145 4.320 0.001 0.000 0.217 58 A C 2.288 179.947 177.584 0.125 0.000 1.175 58 A CA 1.752 53.833 52.037 0.072 0.000 0.627 58 A CB -0.757 18.256 19.000 0.020 0.000 0.815 58 A HN 0.255 nan 8.150 nan 0.000 0.443 59 S N -0.322 115.432 115.700 0.090 0.000 2.383 59 S HA -0.014 4.456 4.470 0.001 0.000 0.227 59 S C 2.120 176.773 174.600 0.089 0.000 1.026 59 S CA 1.512 59.760 58.200 0.078 0.000 0.981 59 S CB -0.418 62.812 63.200 0.050 0.000 0.818 59 S HN 0.785 nan 8.310 nan 0.000 0.472 60 A N 0.176 123.055 122.820 0.098 0.000 1.968 60 A HA 0.091 4.411 4.320 0.001 0.000 0.217 60 A C 1.915 179.565 177.584 0.110 0.000 1.169 60 A CA 1.174 53.261 52.037 0.084 0.000 0.638 60 A CB -0.913 18.131 19.000 0.073 0.000 0.812 60 A HN 0.662 nan 8.150 nan 0.000 0.446 61 F N 1.286 121.242 119.950 0.010 0.000 2.102 61 F HA -0.145 4.383 4.527 0.001 0.000 0.298 61 F C 2.496 178.296 175.800 -0.000 0.000 1.105 61 F CA 2.315 60.318 58.000 0.005 0.000 1.239 61 F CB -0.556 38.448 39.000 0.006 0.000 0.991 61 F HN 0.199 nan 8.300 nan 0.000 0.474 62 T N 0.583 115.268 114.554 0.219 0.000 2.746 62 T HA -0.246 4.104 4.350 0.001 0.000 0.267 62 T C 1.986 176.681 174.700 -0.008 0.000 1.039 62 T CA 1.741 63.899 62.100 0.096 0.000 1.142 62 T CB -0.348 68.588 68.868 0.115 0.000 0.866 62 T HN 0.250 nan 8.240 nan 0.000 0.444 63 K N 1.082 121.485 120.400 0.005 0.000 2.009 63 K HA -0.152 4.169 4.320 0.001 0.000 0.210 63 K C 2.299 178.866 176.600 -0.056 0.000 1.049 63 K CA 1.503 57.780 56.287 -0.016 0.000 0.929 63 K CB -0.086 32.415 32.500 0.002 0.000 0.714 63 K HN 0.164 nan 8.250 nan 0.000 0.440 64 K N 0.312 120.660 120.400 -0.087 0.000 2.063 64 K HA -0.165 4.155 4.320 0.001 0.000 0.208 64 K C 2.207 178.715 176.600 -0.154 0.000 1.048 64 K CA 1.991 58.208 56.287 -0.116 0.000 0.928 64 K CB -0.130 32.284 32.500 -0.143 0.000 0.713 64 K HN 0.240 nan 8.250 nan 0.000 0.442 65 M N 0.615 120.073 119.600 -0.238 0.000 2.117 65 M HA -0.159 4.321 4.480 0.001 0.000 0.262 65 M C 1.931 178.158 176.300 -0.121 0.000 1.065 65 M CA 1.588 56.749 55.300 -0.232 0.000 1.114 65 M CB 0.114 32.513 32.600 -0.334 0.000 1.361 65 M HN 0.098 nan 8.290 nan 0.000 0.408 66 V N -3.109 116.753 119.914 -0.087 0.000 2.788 66 V HA -0.048 4.073 4.120 0.001 0.000 0.251 66 V C 1.625 177.694 176.094 -0.042 0.000 1.068 66 V CA 1.512 63.780 62.300 -0.053 0.000 1.090 66 V CB -0.973 30.826 31.823 -0.039 0.000 0.710 66 V HN 0.491 nan 8.190 nan 0.000 0.467 67 E N 0.941 121.114 120.200 -0.045 0.000 2.152 67 E HA -0.063 4.287 4.350 0.001 0.000 0.192 67 E C 1.469 178.049 176.600 -0.033 0.000 0.983 67 E CA 0.978 57.359 56.400 -0.032 0.000 0.818 67 E CB -0.044 29.639 29.700 -0.029 0.000 0.758 67 E HN 0.603 nan 8.360 nan 0.000 0.467 68 N N 0.260 118.932 118.700 -0.047 0.000 2.336 68 N HA 0.076 4.816 4.740 0.001 0.000 0.189 68 N C -0.291 175.198 175.510 -0.035 0.000 1.113 68 N CA 0.050 53.075 53.050 -0.042 0.000 0.858 68 N CB 0.645 39.099 38.487 -0.056 0.000 0.970 68 N HN -0.003 nan 8.380 nan 0.000 0.471 69 A N 0.825 123.626 122.820 -0.032 0.000 2.340 69 A HA 0.223 4.543 4.320 0.001 0.000 0.268 69 A C 1.219 178.796 177.584 -0.012 0.000 1.100 69 A CA -0.309 51.715 52.037 -0.021 0.000 0.803 69 A CB 0.981 19.970 19.000 -0.018 0.000 1.043 69 A HN 0.055 nan 8.150 nan 0.000 0.488 70 K N 0.665 121.061 120.400 -0.007 0.000 2.044 70 K HA -0.010 4.311 4.320 0.001 0.000 0.204 70 K C -0.017 176.584 176.600 0.002 0.000 1.049 70 K CA 1.091 57.377 56.287 -0.003 0.000 0.945 70 K CB -0.045 32.455 32.500 -0.001 0.000 0.724 70 K HN 0.582 nan 8.250 nan 0.000 0.440 71 K N 1.165 121.569 120.400 0.005 0.000 2.426 71 K HA 0.404 4.724 4.320 0.001 0.000 0.254 71 K C -0.978 175.632 176.600 0.017 0.000 0.936 71 K CA -0.332 55.962 56.287 0.011 0.000 0.801 71 K CB 2.082 34.589 32.500 0.012 0.000 1.139 71 K HN -0.076 nan 8.250 nan 0.000 0.424 72 L N 2.571 123.803 121.223 0.014 0.000 2.325 72 L HA 0.474 4.814 4.340 0.001 0.000 0.278 72 L C -0.342 176.542 176.870 0.023 0.000 1.023 72 L CA -0.603 54.245 54.840 0.013 0.000 0.811 72 L CB 1.745 43.794 42.059 -0.017 0.000 1.249 72 L HN 0.596 nan 8.230 nan 0.000 0.431 73 E N 1.328 121.559 120.200 0.052 0.000 2.340 73 E HA 0.547 4.897 4.350 0.001 0.000 0.273 73 E C -1.354 175.272 176.600 0.045 0.000 0.891 73 E CA -0.765 55.669 56.400 0.057 0.000 0.757 73 E CB 3.209 32.943 29.700 0.056 0.000 1.231 73 E HN 0.352 nan 8.360 nan 0.000 0.439 74 V N -1.021 118.871 119.914 -0.037 0.000 2.667 74 V HA 0.626 4.747 4.120 0.001 0.000 0.308 74 V C -0.463 175.589 176.094 -0.070 0.000 1.048 74 V CA -0.639 61.540 62.300 -0.202 0.000 0.928 74 V CB 1.742 33.190 31.823 -0.626 0.000 1.004 74 V HN 0.784 nan 8.190 nan 0.000 0.444 75 E N 2.744 122.927 120.200 -0.030 0.000 2.279 75 E HA 0.467 4.817 4.350 0.001 0.000 0.252 75 E C -1.553 175.063 176.600 0.026 0.000 0.894 75 E CA -0.633 55.837 56.400 0.116 0.000 0.785 75 E CB 1.154 31.117 29.700 0.439 0.000 1.237 75 E HN 0.670 nan 8.360 nan 0.000 0.418 76 F N 2.051 122.041 119.950 0.068 0.000 2.450 76 F HA 0.142 4.670 4.527 0.001 0.000 0.339 76 F C 1.348 177.176 175.800 0.046 0.000 1.146 76 F CA 0.109 58.122 58.000 0.022 0.000 1.267 76 F CB 0.502 39.496 39.000 -0.009 0.000 1.178 76 F HN 0.464 nan 8.300 nan 0.000 0.585 77 D N 0.746 121.281 120.400 0.225 0.000 2.507 77 D HA 0.139 4.779 4.640 0.001 0.000 0.280 77 D C 0.819 177.188 176.300 0.115 0.000 1.219 77 D CA -0.215 53.889 54.000 0.173 0.000 1.085 77 D CB 0.853 41.728 40.800 0.126 0.000 1.134 77 D HN 0.577 nan 8.370 nan 0.000 0.583 78 K N -0.661 119.786 120.400 0.078 0.000 2.393 78 K HA 0.273 4.593 4.320 0.001 0.000 0.193 78 K C 1.037 177.661 176.600 0.040 0.000 1.026 78 K CA -0.340 55.978 56.287 0.053 0.000 1.064 78 K CB 0.564 33.089 32.500 0.042 0.000 0.833 78 K HN 0.200 nan 8.250 nan 0.000 0.521 79 G N 1.183 110.008 108.800 0.043 0.000 2.849 79 G HA2 0.165 4.126 3.960 0.001 0.000 0.174 79 G HA3 0.165 4.126 3.960 0.001 0.000 0.174 79 G C -1.028 173.878 174.900 0.011 0.000 1.370 79 G CA -0.728 44.389 45.100 0.029 0.000 1.040 79 G HN 0.127 nan 8.290 nan 0.000 0.582 80 Q N -0.043 119.759 119.800 0.004 0.000 2.315 80 Q HA 0.218 4.559 4.340 0.001 0.000 0.289 80 Q C 1.047 177.044 176.000 -0.006 0.000 1.044 80 Q CA 0.514 56.306 55.803 -0.017 0.000 0.920 80 Q CB 0.818 29.542 28.738 -0.023 0.000 1.214 80 Q HN 0.424 nan 8.270 nan 0.000 0.392 81 R N 0.703 121.173 120.500 -0.051 0.000 2.362 81 R HA 0.100 4.440 4.340 0.001 0.000 0.227 81 R C 0.082 176.391 176.300 0.014 0.000 0.905 81 R CA 0.446 56.529 56.100 -0.029 0.000 1.067 81 R CB 0.404 30.474 30.300 -0.382 0.000 1.078 81 R HN 0.780 nan 8.270 nan 0.000 0.516 82 T N -0.969 113.566 114.554 -0.032 0.000 2.906 82 T HA 0.327 4.677 4.350 0.001 0.000 0.295 82 T C -0.657 174.025 174.700 -0.031 0.000 1.061 82 T CA -1.085 60.990 62.100 -0.041 0.000 1.000 82 T CB 2.625 71.452 68.868 -0.068 0.000 1.103 82 T HN 0.008 nan 8.240 nan 0.000 0.486 83 D N 0.450 120.839 120.400 -0.017 0.000 2.539 83 D HA 0.256 4.896 4.640 0.001 0.000 0.276 83 D C 1.264 177.529 176.300 -0.058 0.000 1.206 83 D CA -1.000 52.994 54.000 -0.010 0.000 1.081 83 D CB 0.752 41.589 40.800 0.060 0.000 1.142 83 D HN 0.758 nan 8.370 nan 0.000 0.595 84 K N -1.157 119.161 120.400 -0.136 0.000 2.442 84 K HA -0.130 4.191 4.320 0.001 0.000 0.198 84 K C 0.716 177.074 176.600 -0.404 0.000 1.042 84 K CA 0.974 57.081 56.287 -0.300 0.000 0.958 84 K CB -0.492 31.749 32.500 -0.433 0.000 0.766 84 K HN 0.363 nan 8.250 nan 0.000 0.474 85 Y N 0.581 120.857 120.300 -0.040 0.000 2.468 85 Y HA 0.253 4.803 4.550 0.000 0.000 0.268 85 Y C 1.428 177.301 175.900 -0.044 0.000 1.177 85 Y CA 0.181 58.258 58.100 -0.038 0.000 1.265 85 Y CB 0.839 39.279 38.460 -0.034 0.000 1.103 85 Y HN 0.359 nan 8.280 nan 0.000 0.522 86 G N 0.653 109.472 108.800 0.031 0.000 2.176 86 G HA2 -0.288 3.672 3.960 0.001 0.000 0.253 86 G HA3 -0.288 3.672 3.960 0.001 0.000 0.253 86 G C 0.317 175.196 174.900 -0.034 0.000 0.979 86 G CA -0.422 44.674 45.100 -0.006 0.000 0.641 86 G HN 0.320 nan 8.290 nan 0.000 0.530 87 R N 0.705 121.198 120.500 -0.012 0.000 2.340 87 R HA 0.476 4.816 4.340 0.001 0.000 0.300 87 R C 1.192 177.383 176.300 -0.181 0.000 1.069 87 R CA 0.076 56.119 56.100 -0.094 0.000 0.984 87 R CB 0.777 31.065 30.300 -0.021 0.000 1.003 87 R HN 0.314 nan 8.270 nan 0.000 0.459 88 G N 3.006 111.530 108.800 -0.459 0.000 2.321 88 G HA2 0.081 4.042 3.960 0.001 0.000 0.237 88 G HA3 0.081 4.042 3.960 0.001 0.000 0.237 88 G C -0.196 174.607 174.900 -0.161 0.000 1.282 88 G CA -0.383 44.389 45.100 -0.548 0.000 0.886 88 G HN 0.410 nan 8.290 nan 0.000 0.528 89 L N 2.130 123.391 121.223 0.063 0.000 2.295 89 L HA 0.645 4.986 4.340 0.001 0.000 0.281 89 L C 0.392 177.266 176.870 0.007 0.000 1.018 89 L CA -0.378 54.491 54.840 0.049 0.000 0.841 89 L CB 1.082 43.169 42.059 0.047 0.000 1.218 89 L HN 0.731 nan 8.230 nan 0.000 0.424 90 A N 2.662 125.417 122.820 -0.109 0.000 2.609 90 A HA 0.735 5.055 4.320 0.001 0.000 0.291 90 A C -1.878 175.496 177.584 -0.350 0.000 1.096 90 A CA -0.529 51.337 52.037 -0.285 0.000 0.684 90 A CB 1.075 19.866 19.000 -0.347 0.000 1.282 90 A HN 0.416 nan 8.150 nan 0.000 0.412 91 Y N 0.798 121.073 120.300 -0.042 0.000 2.313 91 Y HA 0.550 5.101 4.550 0.000 0.000 0.332 91 Y C 0.341 176.128 175.900 -0.189 0.000 1.071 91 Y CA -0.648 57.399 58.100 -0.088 0.000 1.169 91 Y CB 0.844 39.318 38.460 0.023 0.000 1.192 91 Y HN 0.334 nan 8.280 nan 0.000 0.487 92 I N 4.071 124.548 120.570 -0.154 0.000 2.412 92 I HA 0.250 4.420 4.170 0.001 0.000 0.296 92 I C -0.857 175.092 176.117 -0.281 0.000 0.987 92 I CA -1.726 59.474 61.300 -0.167 0.000 1.180 92 I CB 0.849 38.759 38.000 -0.150 0.000 1.340 92 I HN 0.526 nan 8.210 nan 0.000 0.455 93 Y N 3.724 124.005 120.300 -0.031 0.000 2.341 93 Y HA 0.655 5.206 4.550 0.001 0.000 0.338 93 Y C 0.343 176.225 175.900 -0.030 0.000 0.965 93 Y CA -0.936 57.154 58.100 -0.017 0.000 1.108 93 Y CB 1.974 40.428 38.460 -0.010 0.000 1.180 93 Y HN 0.613 nan 8.280 nan 0.000 0.458 94 A N 2.582 125.458 122.820 0.094 0.000 2.267 94 A HA 0.492 4.813 4.320 0.001 0.000 0.315 94 A C -0.417 177.198 177.584 0.052 0.000 1.297 94 A CA -0.756 51.305 52.037 0.040 0.000 0.865 94 A CB 0.039 19.032 19.000 -0.011 0.000 1.165 94 A HN 0.893 nan 8.150 nan 0.000 0.513 95 D N 2.220 122.646 120.400 0.043 0.000 2.704 95 D HA -0.226 4.415 4.640 0.001 0.000 0.232 95 D C 1.254 177.586 176.300 0.053 0.000 1.183 95 D CA 2.466 56.487 54.000 0.035 0.000 0.647 95 D CB -1.185 39.624 40.800 0.015 0.000 1.013 95 D HN 1.809 nan 8.370 nan 0.000 0.415 96 G N -0.728 108.125 108.800 0.089 0.000 2.234 96 G HA2 -0.382 3.579 3.960 0.001 0.000 0.260 96 G HA3 -0.382 3.579 3.960 0.001 0.000 0.260 96 G C 0.285 175.302 174.900 0.195 0.000 0.987 96 G CA 0.712 45.870 45.100 0.096 0.000 0.625 96 G HN 0.491 nan 8.290 nan 0.000 0.532 97 K N 0.528 121.030 120.400 0.169 0.000 2.213 97 K HA 0.619 4.939 4.320 0.001 0.000 0.270 97 K C 0.425 177.069 176.600 0.074 0.000 1.002 97 K CA -0.589 55.776 56.287 0.130 0.000 0.868 97 K CB 1.592 34.129 32.500 0.062 0.000 1.093 97 K HN 0.226 nan 8.250 nan 0.000 0.454 98 M N 4.654 124.238 119.600 -0.027 0.000 2.251 98 M HA -0.022 4.459 4.480 0.001 0.000 0.346 98 M C 0.567 176.764 176.300 -0.170 0.000 1.499 98 M CA 0.025 55.096 55.300 -0.382 0.000 1.128 98 M CB 0.695 33.001 32.600 -0.490 0.000 1.809 98 M HN 0.546 nan 8.290 nan 0.000 0.464 99 V N 4.874 124.697 119.914 -0.151 0.000 2.407 99 V HA -0.299 3.821 4.120 0.001 0.000 0.248 99 V C 1.621 177.718 176.094 0.007 0.000 1.055 99 V CA 2.137 64.425 62.300 -0.019 0.000 1.049 99 V CB -1.077 30.735 31.823 -0.019 0.000 0.662 99 V HN 0.827 nan 8.190 nan 0.000 0.455 100 N N 0.238 118.910 118.700 -0.046 0.000 2.120 100 N HA -0.176 4.564 4.740 0.001 0.000 0.188 100 N C 1.894 177.389 175.510 -0.024 0.000 1.024 100 N CA 1.352 54.403 53.050 0.001 0.000 0.852 100 N CB -0.366 38.162 38.487 0.069 0.000 1.003 100 N HN 0.498 nan 8.380 nan 0.000 0.424 101 E N 0.867 121.023 120.200 -0.074 0.000 2.072 101 E HA -0.047 4.304 4.350 0.001 0.000 0.191 101 E C 1.779 178.339 176.600 -0.067 0.000 0.985 101 E CA 0.891 57.217 56.400 -0.124 0.000 0.801 101 E CB -0.112 29.466 29.700 -0.203 0.000 0.750 101 E HN 0.310 nan 8.360 nan 0.000 0.452 102 A N 1.416 124.242 122.820 0.011 0.000 1.908 102 A HA -0.176 4.145 4.320 0.001 0.000 0.218 102 A C 2.414 179.987 177.584 -0.018 0.000 1.181 102 A CA 1.320 53.418 52.037 0.101 0.000 0.627 102 A CB -0.774 18.397 19.000 0.285 0.000 0.818 102 A HN 0.301 nan 8.150 nan 0.000 0.445 103 L N -0.792 120.407 121.223 -0.040 0.000 2.046 103 L HA -0.176 4.165 4.340 0.001 0.000 0.208 103 L C 2.542 179.283 176.870 -0.216 0.000 1.077 103 L CA 1.205 55.898 54.840 -0.245 0.000 0.747 103 L CB -0.430 41.575 42.059 -0.090 0.000 0.896 103 L HN 0.267 nan 8.230 nan 0.000 0.432 104 V N -0.538 119.312 119.914 -0.106 0.000 2.379 104 V HA -0.223 3.897 4.120 0.001 0.000 0.245 104 V C 2.603 178.668 176.094 -0.048 0.000 1.044 104 V CA 1.501 63.769 62.300 -0.053 0.000 1.036 104 V CB -0.506 31.292 31.823 -0.041 0.000 0.664 104 V HN 0.387 nan 8.190 nan 0.000 0.453 105 R N 0.516 120.968 120.500 -0.080 0.000 2.120 105 R HA -0.123 4.218 4.340 0.001 0.000 0.234 105 R C 1.983 178.245 176.300 -0.064 0.000 1.123 105 R CA 1.413 57.475 56.100 -0.063 0.000 0.975 105 R CB -0.417 29.853 30.300 -0.050 0.000 0.866 105 R HN 0.407 nan 8.270 nan 0.000 0.446 106 Q N -0.644 119.070 119.800 -0.143 0.000 2.403 106 Q HA 0.207 4.548 4.340 0.001 0.000 0.203 106 Q C 0.558 176.457 176.000 -0.167 0.000 0.932 106 Q CA 0.760 56.449 55.803 -0.189 0.000 0.945 106 Q CB 0.486 28.970 28.738 -0.424 0.000 1.045 106 Q HN 0.565 nan 8.270 nan 0.000 0.511 107 G N 1.187 109.940 108.800 -0.077 0.000 2.198 107 G HA2 -0.260 3.701 3.960 0.001 0.000 0.260 107 G HA3 -0.260 3.701 3.960 0.001 0.000 0.260 107 G C 0.490 175.181 174.900 -0.348 0.000 1.025 107 G CA 0.455 45.504 45.100 -0.085 0.000 0.769 107 G HN 0.424 nan 8.290 nan 0.000 0.507 108 L N -0.684 120.353 121.223 -0.310 0.000 2.808 108 L HA 0.653 4.994 4.340 0.001 0.000 0.246 108 L C 1.070 177.807 176.870 -0.221 0.000 1.153 108 L CA 0.583 55.231 54.840 -0.320 0.000 0.956 108 L CB 0.307 42.151 42.059 -0.359 0.000 1.270 108 L HN 0.594 nan 8.230 nan 0.000 0.528 109 A N -0.212 122.502 122.820 -0.177 0.000 2.604 109 A HA 0.654 4.974 4.320 0.001 0.000 0.295 109 A C -1.157 176.407 177.584 -0.032 0.000 1.067 109 A CA -0.647 51.331 52.037 -0.098 0.000 0.683 109 A CB 1.596 20.562 19.000 -0.056 0.000 1.281 109 A HN -0.004 nan 8.150 nan 0.000 0.407 110 K N 0.276 120.675 120.400 -0.002 0.000 2.123 110 K HA 0.624 4.944 4.320 0.001 0.000 0.248 110 K C -0.690 175.960 176.600 0.083 0.000 0.969 110 K CA -0.744 55.607 56.287 0.107 0.000 0.882 110 K CB 1.967 34.527 32.500 0.099 0.000 1.080 110 K HN 0.431 nan 8.250 nan 0.000 0.441 111 V N 2.778 122.749 119.914 0.094 0.000 2.521 111 V HA 0.095 4.215 4.120 0.001 0.000 0.286 111 V C 0.535 176.657 176.094 0.046 0.000 1.034 111 V CA -0.249 62.082 62.300 0.051 0.000 1.045 111 V CB 0.609 32.449 31.823 0.028 0.000 0.974 111 V HN 0.896 nan 8.190 nan 0.000 0.480 112 A N 4.787 127.629 122.820 0.037 0.000 2.310 112 A HA 0.366 4.686 4.320 0.001 0.000 0.260 112 A C -0.277 177.313 177.584 0.010 0.000 1.112 112 A CA -0.303 51.762 52.037 0.046 0.000 0.804 112 A CB 0.018 19.050 19.000 0.054 0.000 1.081 112 A HN 0.812 nan 8.150 nan 0.000 0.499 113 Y N 0.485 120.725 120.300 -0.101 0.000 2.544 113 Y HA 0.355 4.905 4.550 0.001 0.000 0.330 113 Y C 0.000 175.640 175.900 -0.433 0.000 1.136 113 Y CA 0.458 58.421 58.100 -0.229 0.000 1.417 113 Y CB 0.328 38.651 38.460 -0.229 0.000 1.229 113 Y HN 0.367 nan 8.280 nan 0.000 0.532 114 V N 7.425 126.763 119.914 -0.960 0.000 2.539 114 V HA 0.191 4.312 4.120 0.001 0.000 0.292 114 V C -1.076 174.569 176.094 -0.748 0.000 1.045 114 V CA -0.794 61.120 62.300 -0.643 0.000 0.945 114 V CB 1.022 32.630 31.823 -0.358 0.000 0.993 114 V HN 0.572 nan 8.190 nan 0.000 0.464 115 Y N 2.440 122.699 120.300 -0.068 0.000 2.338 115 Y HA 0.479 5.029 4.550 0.001 0.000 0.328 115 Y C 0.374 176.271 175.900 -0.006 0.000 0.965 115 Y CA -1.060 57.036 58.100 -0.006 0.000 1.208 115 Y CB 1.211 39.706 38.460 0.059 0.000 1.132 115 Y HN 0.507 nan 8.280 nan 0.000 0.469 116 K N 4.448 124.920 120.400 0.120 0.000 2.414 116 K HA 0.114 4.434 4.320 0.001 0.000 0.272 116 K C -1.753 174.902 176.600 0.091 0.000 0.993 116 K CA -1.144 55.189 56.287 0.077 0.000 0.964 116 K CB 0.460 32.989 32.500 0.048 0.000 0.925 116 K HN 0.356 nan 8.250 nan 0.000 0.487 117 P HA 0.115 nan 4.420 nan 0.000 0.254 117 P C -0.965 176.370 177.300 0.059 0.000 1.494 117 P CA -0.026 63.105 63.100 0.051 0.000 0.961 117 P CB 0.301 32.025 31.700 0.039 0.000 1.493 118 N N 2.481 121.227 118.700 0.077 0.000 3.188 118 N HA 0.051 4.792 4.740 0.001 0.000 0.279 118 N C 0.287 175.848 175.510 0.085 0.000 1.213 118 N CA 0.098 53.195 53.050 0.078 0.000 1.138 118 N CB -0.409 38.121 38.487 0.073 0.000 1.417 118 N HN 0.251 nan 8.380 nan 0.000 0.526 119 N N -1.845 116.901 118.700 0.078 0.000 2.301 119 N HA 0.038 4.778 4.740 0.001 0.000 0.247 119 N C 0.652 176.196 175.510 0.057 0.000 1.347 119 N CA -0.275 52.816 53.050 0.069 0.000 0.844 119 N CB -0.220 38.276 38.487 0.016 0.000 1.332 119 N HN -0.168 nan 8.380 nan 0.000 0.494 120 T N 0.050 114.623 114.554 0.032 0.000 2.665 120 T HA -0.140 4.210 4.350 0.001 0.000 0.268 120 T C 0.544 175.155 174.700 -0.149 0.000 1.035 120 T CA 1.457 63.490 62.100 -0.112 0.000 1.151 120 T CB -0.311 68.415 68.868 -0.236 0.000 0.862 120 T HN 0.416 nan 8.240 nan 0.000 0.438 121 H N 0.714 119.785 119.070 0.002 0.000 2.537 121 H HA 0.299 4.856 4.556 0.000 0.000 0.295 121 H C 1.814 177.161 175.328 0.032 0.000 1.054 121 H CA -0.148 55.858 56.048 -0.070 0.000 1.156 121 H CB -0.138 29.422 29.762 -0.335 0.000 1.468 121 H HN 0.564 nan 8.280 nan 0.000 0.551 122 E N 0.742 121.020 120.200 0.130 0.000 2.051 122 E HA -0.182 4.168 4.350 0.001 0.000 0.192 122 E C 1.709 178.349 176.600 0.066 0.000 0.991 122 E CA 0.808 57.259 56.400 0.085 0.000 0.799 122 E CB 0.418 30.138 29.700 0.033 0.000 0.748 122 E HN 0.267 nan 8.360 nan 0.000 0.449 123 Q N -0.044 119.799 119.800 0.071 0.000 2.079 123 Q HA -0.198 4.143 4.340 0.001 0.000 0.200 123 Q C 2.095 178.153 176.000 0.097 0.000 0.974 123 Q CA 1.481 57.319 55.803 0.060 0.000 0.840 123 Q CB -0.464 28.304 28.738 0.050 0.000 0.898 123 Q HN 0.590 nan 8.270 nan 0.000 0.430 124 H N -0.005 119.071 119.070 0.010 0.000 2.319 124 H HA -0.114 4.442 4.556 0.001 0.000 0.297 124 H C 2.142 177.460 175.328 -0.017 0.000 1.097 124 H CA 1.198 57.239 56.048 -0.011 0.000 1.285 124 H CB 0.140 29.884 29.762 -0.031 0.000 1.368 124 H HN 0.168 nan 8.280 nan 0.000 0.495 125 L N 0.161 121.336 121.223 -0.080 0.000 2.056 125 L HA -0.153 4.188 4.340 0.001 0.000 0.207 125 L C 2.937 179.750 176.870 -0.093 0.000 1.078 125 L CA 0.999 55.748 54.840 -0.152 0.000 0.749 125 L CB -0.364 41.673 42.059 -0.036 0.000 0.901 125 L HN 0.269 nan 8.230 nan 0.000 0.433 126 R N 0.119 120.596 120.500 -0.039 0.000 2.115 126 R HA -0.159 4.181 4.340 0.001 0.000 0.230 126 R C 2.274 178.538 176.300 -0.060 0.000 1.111 126 R CA 1.186 57.260 56.100 -0.042 0.000 0.976 126 R CB 0.024 30.307 30.300 -0.028 0.000 0.870 126 R HN 0.281 nan 8.270 nan 0.000 0.445 127 K N -0.498 119.876 120.400 -0.042 0.000 2.057 127 K HA -0.025 4.295 4.320 0.001 0.000 0.206 127 K C 2.031 178.588 176.600 -0.071 0.000 1.050 127 K CA 1.554 57.819 56.287 -0.038 0.000 0.935 127 K CB 0.098 32.611 32.500 0.022 0.000 0.715 127 K HN -0.001 nan 8.250 nan 0.000 0.439 128 S N 0.869 116.502 115.700 -0.112 0.000 2.402 128 S HA -0.147 4.323 4.470 0.001 0.000 0.229 128 S C 1.828 176.367 174.600 -0.102 0.000 1.021 128 S CA 0.968 59.098 58.200 -0.117 0.000 0.974 128 S CB -0.073 63.021 63.200 -0.176 0.000 0.800 128 S HN 0.342 nan 8.310 nan 0.000 0.484 129 E N 1.399 121.539 120.200 -0.099 0.000 2.072 129 E HA -0.105 4.246 4.350 0.001 0.000 0.191 129 E C 2.156 178.609 176.600 -0.244 0.000 0.985 129 E CA 0.874 57.211 56.400 -0.105 0.000 0.801 129 E CB -0.207 29.459 29.700 -0.056 0.000 0.750 129 E HN 0.483 nan 8.360 nan 0.000 0.452 130 A N 0.809 123.506 122.820 -0.206 0.000 1.908 130 A HA -0.262 4.059 4.320 0.001 0.000 0.218 130 A C 2.112 179.562 177.584 -0.223 0.000 1.181 130 A CA 1.802 53.696 52.037 -0.238 0.000 0.627 130 A CB -0.595 18.312 19.000 -0.154 0.000 0.818 130 A HN 0.265 nan 8.150 nan 0.000 0.445 131 Q N -0.199 119.510 119.800 -0.152 0.000 2.050 131 Q HA -0.031 4.309 4.340 0.001 0.000 0.202 131 Q C 2.110 178.037 176.000 -0.121 0.000 0.980 131 Q CA 2.248 57.983 55.803 -0.113 0.000 0.840 131 Q CB -0.661 28.035 28.738 -0.070 0.000 0.898 131 Q HN 0.557 nan 8.270 nan 0.000 0.424 132 A N 0.436 123.182 122.820 -0.122 0.000 1.972 132 A HA -0.193 4.128 4.320 0.001 0.000 0.219 132 A C 1.900 179.394 177.584 -0.150 0.000 1.169 132 A CA 1.622 53.625 52.037 -0.057 0.000 0.635 132 A CB -0.404 18.637 19.000 0.067 0.000 0.810 132 A HN 0.358 nan 8.150 nan 0.000 0.446 133 K N -0.222 119.868 120.400 -0.517 0.000 2.103 133 K HA -0.128 4.192 4.320 0.001 0.000 0.204 133 K C 2.122 178.564 176.600 -0.263 0.000 1.052 133 K CA 1.488 57.372 56.287 -0.673 0.000 0.945 133 K CB -0.163 31.704 32.500 -1.054 0.000 0.722 133 K HN 0.608 nan 8.250 nan 0.000 0.443 134 K N 2.020 122.289 120.400 -0.218 0.000 2.211 134 K HA -0.128 4.192 4.320 0.001 0.000 0.203 134 K C 1.236 177.796 176.600 -0.068 0.000 1.050 134 K CA 1.421 57.634 56.287 -0.123 0.000 0.945 134 K CB 0.123 32.559 32.500 -0.107 0.000 0.732 134 K HN 0.100 nan 8.250 nan 0.000 0.451 135 E N 0.891 121.058 120.200 -0.055 0.000 2.502 135 E HA 0.011 4.362 4.350 0.001 0.000 0.194 135 E C -0.598 176.012 176.600 0.017 0.000 1.062 135 E CA -0.005 56.386 56.400 -0.015 0.000 0.867 135 E CB 0.164 29.858 29.700 -0.010 0.000 0.888 135 E HN 0.223 nan 8.360 nan 0.000 0.510 136 K N 0.854 121.275 120.400 0.035 0.000 3.071 136 K HA -0.201 4.119 4.320 0.001 0.000 0.262 136 K C -0.582 176.087 176.600 0.115 0.000 0.977 136 K CA 0.252 56.601 56.287 0.104 0.000 0.721 136 K CB -1.646 30.895 32.500 0.067 0.000 1.293 136 K HN 0.248 nan 8.250 nan 0.000 0.475 137 L N 1.143 122.445 121.223 0.132 0.000 2.331 137 L HA 0.120 4.461 4.340 0.001 0.000 0.278 137 L C 1.494 178.323 176.870 -0.070 0.000 1.106 137 L CA -0.310 54.559 54.840 0.049 0.000 0.824 137 L CB 0.618 42.699 42.059 0.038 0.000 1.142 137 L HN 0.349 nan 8.230 nan 0.000 0.443 138 N N 1.730 120.328 118.700 -0.171 0.000 1.866 138 N HA -0.347 4.393 4.740 0.001 0.000 0.151 138 N C 1.132 176.112 175.510 -0.885 0.000 0.464 138 N CA 2.266 54.991 53.050 -0.541 0.000 1.302 138 N CB -0.735 37.360 38.487 -0.654 0.000 1.343 138 N HN 0.511 nan 8.380 nan 0.000 0.418 139 I N 0.411 120.262 120.570 -1.198 0.000 2.300 139 I HA -0.212 3.958 4.170 0.001 0.000 0.252 139 I C 2.001 177.656 176.117 -0.770 0.000 1.119 139 I CA 1.481 62.150 61.300 -1.051 0.000 1.384 139 I CB -0.502 36.750 38.000 -1.248 0.000 1.062 139 I HN 0.435 nan 8.210 nan 0.000 0.426 140 W N 0.018 121.200 121.300 -0.196 0.000 3.316 140 W HA 0.246 4.906 4.660 -0.000 0.000 0.327 140 W C 1.449 177.930 176.519 -0.064 0.000 1.232 140 W CA -0.062 57.220 57.345 -0.105 0.000 1.805 140 W CB -0.263 29.137 29.460 -0.100 0.000 1.090 140 W HN -0.024 nan 8.180 nan 0.000 0.654 141 S N 0.000 115.754 115.700 0.090 0.000 2.498 141 S HA 0.000 4.470 4.470 0.001 0.000 0.327 141 S CA 0.000 58.254 58.200 0.090 0.000 1.107 141 S CB 0.000 63.242 63.200 0.070 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517