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 3n59_1_L DATA FIRST_RESID 3 DATA SEQUENCE LIVNVINGPN LGRLGRREXX XXGGTTHDEL VALIEREAAE LGLKAVVRQS DATA SEQUENCE DSEAQLLDWI HQAADAAEPV ILNAGGLTHT SVALRDACAE LSAPLIEVHI DATA SEQUENCE SNVHAREEFR RHSYLSPIAT GVIVGLGIQG YLLALRYLAE HV 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.868 176.870 -0.004 0.000 1.165 3 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 3 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 4 I N 2.744 123.313 120.570 -0.003 0.000 2.395 4 I HA 0.689 4.859 4.170 0.000 0.000 0.289 4 I C 0.003 176.119 176.117 -0.002 0.000 1.023 4 I CA -1.061 60.234 61.300 -0.007 0.000 1.350 4 I CB 1.656 39.650 38.000 -0.010 0.000 1.409 4 I HN 0.500 nan 8.210 nan 0.000 0.507 5 V N 6.309 126.219 119.914 -0.007 0.000 2.444 5 V HA 0.294 4.414 4.120 0.000 0.000 0.294 5 V C -0.187 175.897 176.094 -0.017 0.000 1.022 5 V CA -0.887 61.414 62.300 0.001 0.000 0.850 5 V CB 1.687 33.519 31.823 0.015 0.000 0.992 5 V HN 0.628 nan 8.190 nan 0.000 0.426 6 N N 3.504 122.195 118.700 -0.016 0.000 2.408 6 N HA 0.325 5.065 4.740 0.000 0.000 0.257 6 N C -0.644 174.849 175.510 -0.028 0.000 1.064 6 N CA -0.150 52.873 53.050 -0.045 0.000 0.952 6 N CB 2.103 40.565 38.487 -0.042 0.000 1.093 6 N HN 0.397 nan 8.380 nan 0.000 0.490 7 V N 4.713 124.595 119.914 -0.053 0.000 2.333 7 V HA 0.397 4.517 4.120 0.000 0.000 0.274 7 V C 0.431 176.499 176.094 -0.044 0.000 1.028 7 V CA -0.523 61.770 62.300 -0.013 0.000 0.851 7 V CB 0.419 32.226 31.823 -0.026 0.000 1.000 7 V HN 0.458 nan 8.190 nan 0.000 0.456 8 I N 5.200 125.783 120.570 0.022 0.000 2.382 8 I HA 0.452 4.622 4.170 0.000 0.000 0.286 8 I C -0.262 175.930 176.117 0.125 0.000 1.002 8 I CA -0.345 60.981 61.300 0.043 0.000 1.135 8 I CB 1.490 39.547 38.000 0.095 0.000 1.288 8 I HN 0.484 nan 8.210 nan 0.000 0.448 9 N N 4.411 123.202 118.700 0.151 0.000 2.400 9 N HA 0.476 5.216 4.740 0.000 0.000 0.288 9 N C 0.090 175.696 175.510 0.160 0.000 1.024 9 N CA -0.193 52.964 53.050 0.179 0.000 0.894 9 N CB 2.433 41.060 38.487 0.233 0.000 1.173 9 N HN 0.755 nan 8.380 nan 0.000 0.487 10 G N 1.377 110.249 108.800 0.121 0.000 2.543 10 G HA2 0.394 4.354 3.960 0.000 0.000 0.267 10 G HA3 0.394 4.354 3.960 0.000 0.000 0.267 10 G C -2.579 172.361 174.900 0.067 0.000 1.406 10 G CA -1.124 44.031 45.100 0.091 0.000 1.048 10 G HN 0.282 nan 8.290 nan 0.000 0.548 11 P HA 0.043 nan 4.420 nan 0.000 0.265 11 P C -0.054 177.275 177.300 0.047 0.000 1.187 11 P CA 0.438 63.561 63.100 0.037 0.000 0.766 11 P CB 0.344 32.065 31.700 0.036 0.000 0.820 12 N N 0.352 119.073 118.700 0.034 0.000 2.936 12 N HA -0.184 4.556 4.740 0.000 0.000 0.236 12 N C 0.546 176.084 175.510 0.047 0.000 0.930 12 N CA 0.918 53.992 53.050 0.040 0.000 0.966 12 N CB -1.688 36.831 38.487 0.055 0.000 1.090 12 N HN 0.377 nan 8.380 nan 0.000 0.592 13 L N 0.104 121.356 121.223 0.048 0.000 2.558 13 L HA 0.162 4.502 4.340 0.000 0.000 0.225 13 L C 2.314 179.204 176.870 0.034 0.000 1.128 13 L CA 0.921 55.811 54.840 0.083 0.000 0.868 13 L CB -0.015 42.125 42.059 0.135 0.000 1.006 13 L HN 0.266 nan 8.230 nan 0.000 0.454 14 G N -0.353 108.394 108.800 -0.089 0.000 2.572 14 G HA2 -0.128 3.832 3.960 0.000 0.000 0.216 14 G HA3 -0.128 3.832 3.960 0.000 0.000 0.216 14 G C 1.480 176.366 174.900 -0.023 0.000 1.133 14 G CA -0.057 44.939 45.100 -0.174 0.000 0.791 14 G HN 0.144 nan 8.290 nan 0.000 0.538 15 R N 0.024 120.531 120.500 0.012 0.000 2.391 15 R HA 0.256 4.596 4.340 0.000 0.000 0.249 15 R C 0.349 176.680 176.300 0.051 0.000 0.957 15 R CA -0.361 55.758 56.100 0.030 0.000 1.093 15 R CB -0.479 29.837 30.300 0.027 0.000 1.156 15 R HN 0.312 nan 8.270 nan 0.000 0.526 16 L N 0.347 121.615 121.223 0.076 0.000 2.485 16 L HA 0.033 4.373 4.340 0.000 0.000 0.275 16 L C 1.295 178.201 176.870 0.060 0.000 1.207 16 L CA 1.068 55.956 54.840 0.080 0.000 0.855 16 L CB 0.451 42.573 42.059 0.106 0.000 1.114 16 L HN 0.515 nan 8.230 nan 0.000 0.485 17 G N 0.808 109.636 108.800 0.048 0.000 2.148 17 G HA2 -0.074 3.886 3.960 0.000 0.000 0.203 17 G HA3 -0.074 3.886 3.960 0.000 0.000 0.203 17 G C -0.085 174.834 174.900 0.032 0.000 0.993 17 G CA 0.078 45.199 45.100 0.035 0.000 0.661 17 G HN 1.017 nan 8.290 nan 0.000 0.518 18 R N -2.656 117.865 120.500 0.035 0.000 2.728 18 R HA 1.047 5.387 4.340 0.000 0.000 0.274 18 R C 1.188 177.509 176.300 0.035 0.000 1.030 18 R CA 1.347 57.465 56.100 0.031 0.000 0.876 18 R CB -0.269 30.047 30.300 0.028 0.000 1.259 18 R HN 2.345 nan 8.270 nan 0.000 0.468 19 R N -2.995 117.524 120.500 0.031 0.000 3.746 19 R HA 0.024 4.364 4.340 0.000 0.000 0.465 19 R C 0.767 177.087 176.300 0.033 0.000 0.725 19 R CA 3.297 59.417 56.100 0.034 0.000 1.545 19 R CB -2.872 27.453 30.300 0.040 0.000 2.197 19 R HN 2.786 nan 8.270 nan 0.000 0.438 26 G N 1.386 110.199 108.800 0.021 0.000 4.433 26 G HA2 0.471 4.432 3.960 0.000 0.000 0.304 26 G HA3 0.471 4.432 3.960 0.000 0.000 0.304 26 G C -0.227 174.683 174.900 0.018 0.000 1.254 26 G CA 0.359 45.471 45.100 0.020 0.000 0.999 26 G HN 0.450 nan 8.290 nan 0.000 0.576 27 T N 1.930 116.496 114.554 0.019 0.000 2.728 27 T HA 0.417 4.767 4.350 0.000 0.000 0.296 27 T C 0.908 175.616 174.700 0.013 0.000 0.940 27 T CA -0.227 61.878 62.100 0.009 0.000 1.013 27 T CB 1.171 70.041 68.868 0.004 0.000 0.912 27 T HN 0.404 nan 8.240 nan 0.000 0.484 28 T N 0.334 114.894 114.554 0.010 0.000 2.828 28 T HA 0.129 4.479 4.350 0.000 0.000 0.290 28 T C 1.275 175.989 174.700 0.023 0.000 1.019 28 T CA -0.642 61.476 62.100 0.030 0.000 1.031 28 T CB 0.741 69.627 68.868 0.030 0.000 1.001 28 T HN 0.655 nan 8.240 nan 0.000 0.531 29 H N 0.493 119.545 119.070 -0.030 0.000 2.423 29 H HA -0.093 4.464 4.556 0.002 0.000 0.297 29 H C 1.232 176.522 175.328 -0.064 0.000 1.075 29 H CA 1.911 57.927 56.048 -0.054 0.000 1.342 29 H CB -0.023 29.716 29.762 -0.038 0.000 1.395 29 H HN 0.674 nan 8.280 nan 0.000 0.530 30 D N 0.673 121.098 120.400 0.042 0.000 2.144 30 D HA -0.130 4.510 4.640 0.000 0.000 0.199 30 D C 2.008 178.265 176.300 -0.071 0.000 0.984 30 D CA 0.921 54.916 54.000 -0.008 0.000 0.834 30 D CB -0.140 40.671 40.800 0.019 0.000 0.955 30 D HN 0.594 nan 8.370 nan 0.000 0.465 31 E N 0.004 120.164 120.200 -0.066 0.000 2.150 31 E HA -0.126 4.224 4.350 0.000 0.000 0.193 31 E C 2.042 178.566 176.600 -0.126 0.000 0.985 31 E CA 0.137 56.492 56.400 -0.074 0.000 0.814 31 E CB 0.029 29.702 29.700 -0.046 0.000 0.752 31 E HN 0.103 nan 8.360 nan 0.000 0.466 32 L N 0.488 121.588 121.223 -0.205 0.000 2.056 32 L HA -0.132 4.208 4.340 0.000 0.000 0.207 32 L C 2.132 178.799 176.870 -0.339 0.000 1.078 32 L CA 1.312 55.965 54.840 -0.312 0.000 0.749 32 L CB -0.284 41.491 42.059 -0.473 0.000 0.901 32 L HN -0.073 nan 8.230 nan 0.000 0.433 33 V N 0.368 120.069 119.914 -0.356 0.000 2.287 33 V HA -0.316 3.804 4.120 0.000 0.000 0.248 33 V C 2.843 178.843 176.094 -0.157 0.000 1.053 33 V CA 1.770 63.916 62.300 -0.256 0.000 1.027 33 V CB -1.530 30.183 31.823 -0.183 0.000 0.646 33 V HN 0.614 nan 8.190 nan 0.000 0.447 34 A N -0.452 122.296 122.820 -0.122 0.000 1.908 34 A HA -0.169 4.152 4.320 0.000 0.000 0.218 34 A C 2.235 179.774 177.584 -0.075 0.000 1.181 34 A CA 1.908 53.897 52.037 -0.080 0.000 0.627 34 A CB -0.547 18.417 19.000 -0.060 0.000 0.818 34 A HN 0.504 nan 8.150 nan 0.000 0.445 35 L N -0.797 120.374 121.223 -0.087 0.000 2.109 35 L HA -0.101 4.239 4.340 0.000 0.000 0.207 35 L C 2.431 179.263 176.870 -0.064 0.000 1.086 35 L CA 0.886 55.686 54.840 -0.066 0.000 0.760 35 L CB -0.368 41.654 42.059 -0.063 0.000 0.910 35 L HN 0.382 nan 8.230 nan 0.000 0.437 36 I N -0.310 120.202 120.570 -0.097 0.000 2.252 36 I HA -0.265 3.905 4.170 0.000 0.000 0.245 36 I C 2.328 178.410 176.117 -0.058 0.000 1.102 36 I CA 1.299 62.551 61.300 -0.080 0.000 1.385 36 I CB -0.190 37.732 38.000 -0.130 0.000 1.064 36 I HN 0.261 nan 8.210 nan 0.000 0.414 37 E N 0.478 120.637 120.200 -0.068 0.000 2.106 37 E HA -0.193 4.157 4.350 0.000 0.000 0.192 37 E C 2.331 178.910 176.600 -0.036 0.000 0.984 37 E CA 0.853 57.222 56.400 -0.051 0.000 0.806 37 E CB -0.005 29.662 29.700 -0.055 0.000 0.750 37 E HN 0.395 nan 8.360 nan 0.000 0.458 38 R N 0.497 120.976 120.500 -0.035 0.000 2.075 38 R HA -0.145 4.195 4.340 0.000 0.000 0.232 38 R C 2.281 178.571 176.300 -0.017 0.000 1.126 38 R CA 1.323 57.408 56.100 -0.024 0.000 0.963 38 R CB -0.081 30.205 30.300 -0.024 0.000 0.858 38 R HN 0.032 nan 8.270 nan 0.000 0.435 39 E N 0.731 120.922 120.200 -0.016 0.000 2.106 39 E HA -0.104 4.247 4.350 0.000 0.000 0.192 39 E C 1.762 178.361 176.600 -0.003 0.000 0.984 39 E CA 1.396 57.793 56.400 -0.005 0.000 0.806 39 E CB -0.064 29.637 29.700 0.002 0.000 0.750 39 E HN 0.322 nan 8.360 nan 0.000 0.458 40 A N 0.793 123.608 122.820 -0.009 0.000 1.902 40 A HA -0.050 4.270 4.320 0.000 0.000 0.217 40 A C 2.438 180.017 177.584 -0.009 0.000 1.181 40 A CA 1.954 53.986 52.037 -0.007 0.000 0.623 40 A CB -1.021 17.970 19.000 -0.015 0.000 0.818 40 A HN 0.383 nan 8.150 nan 0.000 0.443 41 A N -0.261 122.551 122.820 -0.012 0.000 1.933 41 A HA -0.178 4.142 4.320 0.000 0.000 0.218 41 A C 1.917 179.496 177.584 -0.008 0.000 1.175 41 A CA 1.646 53.676 52.037 -0.012 0.000 0.628 41 A CB -0.517 18.475 19.000 -0.014 0.000 0.814 41 A HN 0.638 nan 8.150 nan 0.000 0.444 42 E N -0.449 119.747 120.200 -0.007 0.000 2.150 42 E HA -0.082 4.268 4.350 0.000 0.000 0.193 42 E C 1.550 178.148 176.600 -0.003 0.000 0.985 42 E CA 0.900 57.297 56.400 -0.004 0.000 0.814 42 E CB -0.179 29.519 29.700 -0.002 0.000 0.752 42 E HN 0.634 nan 8.360 nan 0.000 0.466 43 L N -0.659 120.563 121.223 -0.001 0.000 2.558 43 L HA 0.158 4.499 4.340 0.000 0.000 0.225 43 L C 1.120 177.988 176.870 -0.004 0.000 1.128 43 L CA 0.284 55.124 54.840 0.000 0.000 0.868 43 L CB 0.231 42.294 42.059 0.007 0.000 1.006 43 L HN 0.208 nan 8.230 nan 0.000 0.454 44 G N 0.913 109.710 108.800 -0.006 0.000 2.204 44 G HA2 -0.228 3.732 3.960 0.000 0.000 0.244 44 G HA3 -0.228 3.732 3.960 0.000 0.000 0.244 44 G C -0.321 174.574 174.900 -0.008 0.000 1.062 44 G CA -0.128 44.967 45.100 -0.008 0.000 0.798 44 G HN 0.204 nan 8.290 nan 0.000 0.496 45 L N -1.263 119.956 121.223 -0.007 0.000 2.309 45 L HA 0.758 5.098 4.340 0.000 0.000 0.261 45 L C 0.229 177.093 176.870 -0.011 0.000 1.021 45 L CA -1.223 53.613 54.840 -0.006 0.000 0.823 45 L CB 2.216 44.275 42.059 -0.001 0.000 1.366 45 L HN 0.072 nan 8.230 nan 0.000 0.423 46 K N 1.281 121.673 120.400 -0.013 0.000 2.425 46 K HA 0.712 5.032 4.320 0.000 0.000 0.259 46 K C -1.168 175.417 176.600 -0.025 0.000 0.978 46 K CA -0.464 55.811 56.287 -0.020 0.000 0.883 46 K CB 1.655 34.143 32.500 -0.019 0.000 1.110 46 K HN 0.695 nan 8.250 nan 0.000 0.436 47 A N 3.824 126.624 122.820 -0.033 0.000 2.274 47 A HA 0.404 4.724 4.320 0.000 0.000 0.309 47 A C -0.598 176.947 177.584 -0.066 0.000 1.226 47 A CA -0.635 51.376 52.037 -0.044 0.000 0.853 47 A CB 0.908 19.882 19.000 -0.044 0.000 1.146 47 A HN 0.469 nan 8.150 nan 0.000 0.518 48 V N 4.521 124.386 119.914 -0.082 0.000 2.318 48 V HA 0.265 4.385 4.120 0.000 0.000 0.271 48 V C -0.173 175.823 176.094 -0.163 0.000 1.030 48 V CA -0.352 61.875 62.300 -0.122 0.000 0.844 48 V CB 0.900 32.644 31.823 -0.132 0.000 1.015 48 V HN 0.594 nan 8.190 nan 0.000 0.460 49 V N 6.539 126.356 119.914 -0.162 0.000 2.370 49 V HA 0.600 4.721 4.120 0.000 0.000 0.279 49 V C 0.163 176.142 176.094 -0.193 0.000 1.029 49 V CA -0.596 61.603 62.300 -0.168 0.000 0.870 49 V CB 1.328 33.053 31.823 -0.163 0.000 0.984 49 V HN 0.830 nan 8.190 nan 0.000 0.451 50 R N 3.059 123.400 120.500 -0.265 0.000 2.698 50 R HA 0.599 4.940 4.340 0.000 0.000 0.275 50 R C -1.309 174.896 176.300 -0.158 0.000 1.001 50 R CA -0.781 55.076 56.100 -0.404 0.000 0.896 50 R CB 2.539 32.103 30.300 -1.226 0.000 1.218 50 R HN 0.623 nan 8.270 nan 0.000 0.462 51 Q N 1.520 121.327 119.800 0.010 0.000 2.347 51 Q HA 0.520 4.860 4.340 0.000 0.000 0.271 51 Q C -1.711 174.452 176.000 0.272 0.000 1.064 51 Q CA -0.265 55.591 55.803 0.088 0.000 0.800 51 Q CB 2.600 31.127 28.738 -0.352 0.000 1.304 51 Q HN 0.610 nan 8.270 nan 0.000 0.438 52 S N 2.221 118.069 115.700 0.247 0.000 2.533 52 S HA 0.352 4.822 4.470 0.000 0.000 0.271 52 S C -0.828 173.791 174.600 0.031 0.000 1.143 52 S CA -0.464 57.801 58.200 0.109 0.000 0.891 52 S CB 1.066 64.248 63.200 -0.030 0.000 1.105 52 S HN 0.578 nan 8.310 nan 0.000 0.468 53 D N 1.633 122.029 120.400 -0.007 0.000 2.340 53 D HA 0.156 4.796 4.640 0.000 0.000 0.220 53 D C 0.341 176.621 176.300 -0.034 0.000 1.039 53 D CA 0.527 54.520 54.000 -0.012 0.000 0.866 53 D CB 0.464 41.257 40.800 -0.011 0.000 0.913 53 D HN 0.307 nan 8.370 nan 0.000 0.523 54 S N 0.321 115.979 115.700 -0.070 0.000 2.457 54 S HA 0.090 4.560 4.470 0.000 0.000 0.289 54 S C 1.092 175.620 174.600 -0.119 0.000 1.163 54 S CA -0.607 57.534 58.200 -0.098 0.000 1.078 54 S CB 1.724 64.844 63.200 -0.133 0.000 0.987 54 S HN 0.050 nan 8.310 nan 0.000 0.482 55 E N 4.263 124.410 120.200 -0.089 0.000 2.072 55 E HA -0.117 4.234 4.350 0.000 0.000 0.191 55 E C 1.977 178.504 176.600 -0.123 0.000 0.985 55 E CA 1.225 57.574 56.400 -0.085 0.000 0.801 55 E CB -0.242 29.424 29.700 -0.057 0.000 0.750 55 E HN 0.850 nan 8.360 nan 0.000 0.452 56 A N 0.781 123.526 122.820 -0.124 0.000 1.940 56 A HA -0.269 4.051 4.320 0.000 0.000 0.219 56 A C 2.105 179.554 177.584 -0.226 0.000 1.176 56 A CA 1.864 53.821 52.037 -0.133 0.000 0.631 56 A CB -0.610 18.329 19.000 -0.102 0.000 0.814 56 A HN 0.307 nan 8.150 nan 0.000 0.446 57 Q N -0.032 119.569 119.800 -0.331 0.000 2.079 57 Q HA -0.035 4.305 4.340 0.000 0.000 0.200 57 Q C 1.826 177.370 176.000 -0.760 0.000 0.974 57 Q CA 1.626 57.050 55.803 -0.632 0.000 0.840 57 Q CB -0.479 27.815 28.738 -0.739 0.000 0.898 57 Q HN 0.660 nan 8.270 nan 0.000 0.430 58 L N -0.500 120.475 121.223 -0.414 0.000 2.056 58 L HA -0.165 4.176 4.340 0.000 0.000 0.207 58 L C 2.077 178.861 176.870 -0.143 0.000 1.078 58 L CA 0.461 55.219 54.840 -0.137 0.000 0.749 58 L CB -0.540 41.504 42.059 -0.026 0.000 0.901 58 L HN 0.251 nan 8.230 nan 0.000 0.433 59 L N 0.172 121.259 121.223 -0.226 0.000 2.012 59 L HA -0.265 4.075 4.340 0.000 0.000 0.210 59 L C 2.244 178.740 176.870 -0.624 0.000 1.073 59 L CA 1.938 56.555 54.840 -0.371 0.000 0.748 59 L CB -0.796 41.127 42.059 -0.226 0.000 0.891 59 L HN 0.278 nan 8.230 nan 0.000 0.431 60 D N -1.736 118.478 120.400 -0.310 0.000 2.117 60 D HA -0.245 4.396 4.640 0.000 0.000 0.197 60 D C 2.019 178.326 176.300 0.012 0.000 0.987 60 D CA 1.091 55.034 54.000 -0.095 0.000 0.829 60 D CB -0.107 40.618 40.800 -0.127 0.000 0.961 60 D HN 0.246 nan 8.370 nan 0.000 0.460 61 W N 0.606 121.865 121.300 -0.068 0.000 2.363 61 W HA -0.018 4.641 4.660 -0.000 0.000 0.296 61 W C 2.308 178.796 176.519 -0.051 0.000 1.212 61 W CA 0.332 57.654 57.345 -0.039 0.000 1.260 61 W CB -0.969 28.472 29.460 -0.031 0.000 1.131 61 W HN 0.147 nan 8.180 nan 0.000 0.530 62 I N -1.110 119.514 120.570 0.090 0.000 2.353 62 I HA -0.277 3.893 4.170 0.000 0.000 0.248 62 I C 2.194 178.333 176.117 0.037 0.000 1.119 62 I CA 1.284 62.593 61.300 0.015 0.000 1.417 62 I CB -0.614 37.349 38.000 -0.061 0.000 1.078 62 I HN -0.012 nan 8.210 nan 0.000 0.421 63 H N 0.237 119.353 119.070 0.077 0.000 2.319 63 H HA -0.214 4.342 4.556 0.000 0.000 0.299 63 H C 2.303 177.669 175.328 0.065 0.000 1.092 63 H CA 1.363 57.444 56.048 0.055 0.000 1.302 63 H CB -0.077 29.707 29.762 0.036 0.000 1.373 63 H HN 0.370 nan 8.280 nan 0.000 0.497 64 Q N 0.247 120.172 119.800 0.209 0.000 2.096 64 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 64 Q C 2.615 178.681 176.000 0.110 0.000 0.982 64 Q CA 1.192 57.087 55.803 0.153 0.000 0.850 64 Q CB -0.074 28.770 28.738 0.176 0.000 0.901 64 Q HN 0.515 nan 8.270 nan 0.000 0.422 65 A N 0.540 123.422 122.820 0.104 0.000 2.014 65 A HA -0.002 4.318 4.320 0.000 0.000 0.218 65 A C 2.163 179.788 177.584 0.068 0.000 1.163 65 A CA 1.327 53.407 52.037 0.071 0.000 0.652 65 A CB -0.462 18.574 19.000 0.061 0.000 0.808 65 A HN 0.386 nan 8.150 nan 0.000 0.449 66 A N 0.072 122.943 122.820 0.085 0.000 1.898 66 A HA -0.078 4.243 4.320 0.000 0.000 0.214 66 A C 1.817 179.440 177.584 0.067 0.000 1.183 66 A CA 1.803 53.886 52.037 0.077 0.000 0.622 66 A CB -0.568 18.491 19.000 0.097 0.000 0.824 66 A HN 0.495 nan 8.150 nan 0.000 0.444 67 D N 0.124 120.570 120.400 0.076 0.000 2.149 67 D HA -0.034 4.606 4.640 0.000 0.000 0.198 67 D C 1.600 177.928 176.300 0.046 0.000 0.990 67 D CA 1.606 55.641 54.000 0.058 0.000 0.839 67 D CB -0.113 40.726 40.800 0.065 0.000 0.948 67 D HN 0.323 nan 8.370 nan 0.000 0.460 68 A N -0.681 122.169 122.820 0.049 0.000 2.308 68 A HA 0.609 4.929 4.320 0.000 0.000 0.217 68 A C 1.174 178.777 177.584 0.033 0.000 1.216 68 A CA 0.773 52.832 52.037 0.037 0.000 0.864 68 A CB -0.285 18.737 19.000 0.036 0.000 0.902 68 A HN 0.678 nan 8.150 nan 0.000 0.499 69 A N 0.161 123.003 122.820 0.037 0.000 2.610 69 A HA -0.176 4.144 4.320 0.000 0.000 0.299 69 A C -0.101 177.502 177.584 0.032 0.000 1.487 69 A CA 1.326 53.384 52.037 0.035 0.000 0.743 69 A CB -2.169 16.849 19.000 0.029 0.000 1.070 69 A HN 0.658 nan 8.150 nan 0.000 0.439 70 E N -0.063 120.157 120.200 0.034 0.000 2.195 70 E HA 0.525 4.875 4.350 0.000 0.000 0.271 70 E C -2.630 173.991 176.600 0.034 0.000 0.923 70 E CA -2.457 53.961 56.400 0.029 0.000 0.790 70 E CB 1.233 30.946 29.700 0.022 0.000 1.155 70 E HN 0.311 nan 8.360 nan 0.000 0.402 71 P HA -0.013 nan 4.420 nan 0.000 0.267 71 P C -1.023 176.299 177.300 0.037 0.000 1.200 71 P CA -0.022 63.105 63.100 0.046 0.000 0.772 71 P CB 0.524 32.257 31.700 0.055 0.000 0.855 72 V N 4.679 124.616 119.914 0.039 0.000 2.531 72 V HA 0.366 4.486 4.120 0.000 0.000 0.301 72 V C 0.155 176.265 176.094 0.026 0.000 1.034 72 V CA -0.441 61.877 62.300 0.029 0.000 0.865 72 V CB 1.580 33.421 31.823 0.029 0.000 0.995 72 V HN 0.372 nan 8.190 nan 0.000 0.424 73 I N 5.923 126.512 120.570 0.031 0.000 2.307 73 I HA 0.432 4.602 4.170 0.000 0.000 0.289 73 I C -0.744 175.396 176.117 0.039 0.000 1.021 73 I CA -0.441 60.878 61.300 0.031 0.000 1.224 73 I CB 1.446 39.491 38.000 0.075 0.000 1.376 73 I HN 0.395 nan 8.210 nan 0.000 0.470 74 L N 7.837 129.054 121.223 -0.011 0.000 2.349 74 L HA 0.524 4.865 4.340 0.000 0.000 0.278 74 L C -0.771 176.053 176.870 -0.077 0.000 0.996 74 L CA -0.132 54.704 54.840 -0.008 0.000 0.825 74 L CB 1.416 43.467 42.059 -0.013 0.000 1.243 74 L HN 0.445 nan 8.230 nan 0.000 0.412 75 N N 3.778 122.472 118.700 -0.010 0.000 2.564 75 N HA 0.450 5.190 4.740 0.000 0.000 0.248 75 N C 0.166 175.671 175.510 -0.007 0.000 0.986 75 N CA 0.200 53.205 53.050 -0.075 0.000 0.921 75 N CB 1.881 40.390 38.487 0.036 0.000 1.136 75 N HN 0.757 nan 8.380 nan 0.000 0.509 76 A N 2.279 125.066 122.820 -0.056 0.000 2.251 76 A HA 0.414 4.734 4.320 0.000 0.000 0.209 76 A C 1.345 178.939 177.584 0.017 0.000 1.187 76 A CA 0.721 52.753 52.037 -0.007 0.000 0.823 76 A CB -0.769 18.214 19.000 -0.028 0.000 0.846 76 A HN 0.926 nan 8.150 nan 0.000 0.486 77 G N -0.685 108.137 108.800 0.035 0.000 2.574 77 G HA2 -0.178 3.782 3.960 0.000 0.000 0.286 77 G HA3 -0.178 3.782 3.960 0.000 0.000 0.286 77 G C 1.330 176.268 174.900 0.064 0.000 1.212 77 G CA 0.311 45.458 45.100 0.080 0.000 0.979 77 G HN 1.278 nan 8.290 nan 0.000 0.557 78 G N -0.276 108.583 108.800 0.099 0.000 2.470 78 G HA2 0.103 4.063 3.960 0.000 0.000 0.220 78 G HA3 0.103 4.063 3.960 0.000 0.000 0.220 78 G C 1.823 176.775 174.900 0.087 0.000 1.121 78 G CA 1.305 46.494 45.100 0.148 0.000 0.766 78 G HN 0.768 nan 8.290 nan 0.000 0.553 79 L N 0.748 121.992 121.223 0.035 0.000 2.465 79 L HA -0.031 4.309 4.340 0.000 0.000 0.224 79 L C 2.915 179.783 176.870 -0.003 0.000 1.145 79 L CA 0.811 55.666 54.840 0.025 0.000 0.834 79 L CB -0.582 41.485 42.059 0.013 0.000 0.944 79 L HN 0.145 nan 8.230 nan 0.000 0.451 80 T N -1.520 112.962 114.554 -0.119 0.000 2.720 80 T HA -0.185 4.165 4.350 0.000 0.000 0.268 80 T C 1.555 176.163 174.700 -0.153 0.000 1.037 80 T CA 1.333 63.306 62.100 -0.211 0.000 1.144 80 T CB -0.261 68.377 68.868 -0.383 0.000 0.864 80 T HN 0.438 nan 8.240 nan 0.000 0.444 81 H N 0.320 119.499 119.070 0.182 0.000 2.539 81 H HA 0.235 4.791 4.556 0.000 0.000 0.269 81 H C 2.195 177.748 175.328 0.375 0.000 0.980 81 H CA 1.356 57.532 56.048 0.213 0.000 1.152 81 H CB 0.005 29.903 29.762 0.227 0.000 1.407 81 H HN 0.568 nan 8.280 nan 0.000 0.564 82 T N -3.421 111.367 114.554 0.390 0.000 3.057 82 T HA 0.077 4.427 4.350 0.000 0.000 0.254 82 T C 1.075 175.829 174.700 0.091 0.000 0.965 82 T CA -0.157 62.119 62.100 0.293 0.000 0.978 82 T CB -0.027 68.938 68.868 0.161 0.000 1.169 82 T HN 0.049 nan 8.240 nan 0.000 0.489 83 S N 1.510 117.229 115.700 0.032 0.000 2.399 83 S HA 0.440 4.910 4.470 0.000 0.000 0.301 83 S C 1.140 175.595 174.600 -0.243 0.000 1.093 83 S CA -0.608 57.535 58.200 -0.096 0.000 1.077 83 S CB 0.525 63.703 63.200 -0.038 0.000 0.980 83 S HN 0.256 nan 8.310 nan 0.000 0.494 84 V N 5.919 125.601 119.914 -0.387 0.000 2.453 84 V HA -0.086 4.034 4.120 0.000 0.000 0.247 84 V C 2.687 178.684 176.094 -0.161 0.000 1.048 84 V CA 1.998 64.067 62.300 -0.384 0.000 1.049 84 V CB -1.217 30.381 31.823 -0.374 0.000 0.672 84 V HN 0.927 nan 8.190 nan 0.000 0.457 85 A N 0.122 122.873 122.820 -0.115 0.000 1.873 85 A HA -0.260 4.061 4.320 0.000 0.000 0.218 85 A C 2.186 179.746 177.584 -0.040 0.000 1.193 85 A CA 2.335 54.338 52.037 -0.057 0.000 0.629 85 A CB -0.699 18.274 19.000 -0.045 0.000 0.826 85 A HN 0.439 nan 8.150 nan 0.000 0.447 86 L N -0.119 121.074 121.223 -0.050 0.000 2.042 86 L HA -0.165 4.175 4.340 0.000 0.000 0.210 86 L C 2.552 179.411 176.870 -0.018 0.000 1.076 86 L CA 2.435 57.252 54.840 -0.038 0.000 0.749 86 L CB -0.564 41.476 42.059 -0.030 0.000 0.893 86 L HN 0.525 nan 8.230 nan 0.000 0.432 87 R N -0.650 119.842 120.500 -0.015 0.000 2.073 87 R HA -0.186 4.155 4.340 0.000 0.000 0.234 87 R C 1.846 178.157 176.300 0.018 0.000 1.134 87 R CA 1.992 58.102 56.100 0.016 0.000 0.952 87 R CB -0.407 29.915 30.300 0.037 0.000 0.850 87 R HN 0.386 nan 8.270 nan 0.000 0.433 88 D N 0.425 120.828 120.400 0.006 0.000 2.117 88 D HA -0.125 4.515 4.640 0.000 0.000 0.197 88 D C 1.779 178.105 176.300 0.045 0.000 0.987 88 D CA 1.550 55.564 54.000 0.023 0.000 0.829 88 D CB -0.323 40.486 40.800 0.014 0.000 0.961 88 D HN 0.413 nan 8.370 nan 0.000 0.460 89 A N 0.334 123.181 122.820 0.044 0.000 1.877 89 A HA -0.202 4.118 4.320 0.000 0.000 0.216 89 A C 2.502 180.114 177.584 0.047 0.000 1.186 89 A CA 1.428 53.502 52.037 0.062 0.000 0.620 89 A CB -0.972 18.003 19.000 -0.042 0.000 0.822 89 A HN 0.368 nan 8.150 nan 0.000 0.443 90 C N -0.950 118.364 119.300 0.023 0.000 2.432 90 C HA 0.129 4.589 4.460 0.000 0.000 0.280 90 C C 3.202 178.214 174.990 0.037 0.000 1.353 90 C CA 0.490 59.524 59.018 0.026 0.000 1.766 90 C CB -1.365 26.385 27.740 0.017 0.000 1.924 90 C HN 0.694 nan 8.230 nan 0.000 0.509 91 A N 0.002 122.846 122.820 0.040 0.000 2.070 91 A HA -0.194 4.126 4.320 0.000 0.000 0.220 91 A C 2.125 179.735 177.584 0.044 0.000 1.159 91 A CA 1.452 53.513 52.037 0.040 0.000 0.656 91 A CB -0.550 18.474 19.000 0.039 0.000 0.800 91 A HN 0.717 nan 8.150 nan 0.000 0.453 92 E N -0.477 119.755 120.200 0.055 0.000 2.285 92 E HA 0.016 4.366 4.350 0.000 0.000 0.194 92 E C -0.203 176.430 176.600 0.055 0.000 0.997 92 E CA -0.256 56.179 56.400 0.059 0.000 0.845 92 E CB -0.126 29.623 29.700 0.082 0.000 0.782 92 E HN 0.627 nan 8.360 nan 0.000 0.491 93 L N 1.486 122.741 121.223 0.054 0.000 2.499 93 L HA -0.028 4.312 4.340 0.000 0.000 0.273 93 L C 1.520 178.417 176.870 0.044 0.000 1.195 93 L CA -0.119 54.751 54.840 0.050 0.000 0.882 93 L CB 1.044 43.130 42.059 0.045 0.000 1.133 93 L HN 0.081 nan 8.230 nan 0.000 0.483 94 S N 1.238 116.963 115.700 0.043 0.000 2.483 94 S HA 0.211 4.681 4.470 0.000 0.000 0.221 94 S C 0.795 175.421 174.600 0.043 0.000 1.030 94 S CA 0.051 58.274 58.200 0.040 0.000 0.925 94 S CB 0.288 63.509 63.200 0.035 0.000 0.795 94 S HN 0.640 nan 8.310 nan 0.000 0.511 95 A N 2.730 125.577 122.820 0.045 0.000 2.286 95 A HA 0.704 5.024 4.320 0.000 0.000 0.286 95 A C -2.573 175.046 177.584 0.058 0.000 1.097 95 A CA -1.755 50.312 52.037 0.051 0.000 0.821 95 A CB -0.498 18.529 19.000 0.046 0.000 1.076 95 A HN 0.269 nan 8.150 nan 0.000 0.490 96 P HA 0.283 nan 4.420 nan 0.000 0.267 96 P C -0.961 176.379 177.300 0.065 0.000 1.201 96 P CA 0.125 63.280 63.100 0.092 0.000 0.775 96 P CB 0.314 32.111 31.700 0.161 0.000 0.854 97 L N 3.322 124.568 121.223 0.039 0.000 2.406 97 L HA 0.549 4.889 4.340 0.000 0.000 0.272 97 L C -1.483 175.369 176.870 -0.031 0.000 0.980 97 L CA -0.362 54.484 54.840 0.011 0.000 0.831 97 L CB 1.247 43.310 42.059 0.008 0.000 1.253 97 L HN 0.104 nan 8.230 nan 0.000 0.406 98 I N 4.054 124.598 120.570 -0.044 0.000 2.362 98 I HA 0.415 4.585 4.170 0.000 0.000 0.289 98 I C 0.013 176.063 176.117 -0.112 0.000 0.994 98 I CA -0.202 61.038 61.300 -0.101 0.000 1.158 98 I CB 1.718 39.646 38.000 -0.120 0.000 1.315 98 I HN 0.616 nan 8.210 nan 0.000 0.451 99 E N 5.625 125.745 120.200 -0.134 0.000 2.259 99 E HA 0.535 4.886 4.350 0.000 0.000 0.281 99 E C -1.437 175.005 176.600 -0.264 0.000 1.027 99 E CA -0.422 55.869 56.400 -0.183 0.000 0.838 99 E CB 1.215 30.833 29.700 -0.136 0.000 1.066 99 E HN 0.390 nan 8.360 nan 0.000 0.401 100 V N 5.411 125.084 119.914 -0.402 0.000 2.588 100 V HA 0.309 4.429 4.120 0.000 0.000 0.304 100 V C -0.743 174.976 176.094 -0.625 0.000 1.042 100 V CA -0.791 61.227 62.300 -0.470 0.000 0.877 100 V CB 1.813 33.257 31.823 -0.631 0.000 0.996 100 V HN 0.690 nan 8.190 nan 0.000 0.425 101 H N 4.559 123.525 119.070 -0.173 0.000 2.589 101 H HA 0.490 5.046 4.556 0.000 0.000 0.351 101 H C 0.616 175.883 175.328 -0.102 0.000 1.074 101 H CA -0.486 55.498 56.048 -0.107 0.000 1.203 101 H CB 2.600 32.322 29.762 -0.067 0.000 1.558 101 H HN 0.489 nan 8.280 nan 0.000 0.522 102 I N 1.270 121.873 120.570 0.055 0.000 2.233 102 I HA -0.176 3.994 4.170 0.000 0.000 0.243 102 I C 1.317 177.466 176.117 0.054 0.000 1.093 102 I CA 0.919 62.250 61.300 0.051 0.000 1.380 102 I CB 0.095 38.160 38.000 0.108 0.000 1.067 102 I HN 0.423 nan 8.210 nan 0.000 0.413 103 S N 0.832 116.568 115.700 0.061 0.000 2.652 103 S HA 0.161 4.632 4.470 0.000 0.000 0.270 103 S C 0.119 174.725 174.600 0.011 0.000 1.243 103 S CA -0.766 57.452 58.200 0.030 0.000 0.999 103 S CB 0.993 64.203 63.200 0.017 0.000 0.973 103 S HN 0.194 nan 8.310 nan 0.000 0.544 104 N N 1.184 119.882 118.700 -0.004 0.000 2.399 104 N HA 0.052 4.792 4.740 0.000 0.000 0.259 104 N C 0.592 176.053 175.510 -0.082 0.000 1.160 104 N CA -0.103 52.940 53.050 -0.011 0.000 0.946 104 N CB 0.783 39.279 38.487 0.014 0.000 1.156 104 N HN 0.544 nan 8.380 nan 0.000 0.489 105 V N 4.746 124.546 119.914 -0.189 0.000 3.141 105 V HA -0.080 4.041 4.120 0.000 0.000 0.265 105 V C 1.251 177.074 176.094 -0.452 0.000 1.126 105 V CA 1.311 63.384 62.300 -0.378 0.000 1.141 105 V CB -0.687 30.780 31.823 -0.593 0.000 0.743 105 V HN 0.699 nan 8.190 nan 0.000 0.492 106 H N -0.903 118.091 119.070 -0.128 0.000 2.575 106 H HA 0.350 4.907 4.556 0.001 0.000 0.267 106 H C 1.766 177.034 175.328 -0.100 0.000 0.966 106 H CA 0.811 56.791 56.048 -0.113 0.000 1.165 106 H CB 0.431 30.143 29.762 -0.083 0.000 1.433 106 H HN 0.485 nan 8.280 nan 0.000 0.544 107 A N 0.982 123.796 122.820 -0.010 0.000 2.460 107 A HA 0.220 4.540 4.320 0.000 0.000 0.258 107 A C 1.122 178.663 177.584 -0.071 0.000 1.300 107 A CA -0.226 51.794 52.037 -0.029 0.000 0.913 107 A CB 0.121 19.112 19.000 -0.015 0.000 1.031 107 A HN 0.157 nan 8.150 nan 0.000 0.512 108 R N -0.507 119.917 120.500 -0.126 0.000 3.378 108 R HA 0.465 4.805 4.340 0.000 0.000 0.224 108 R C -0.764 175.399 176.300 -0.228 0.000 1.689 108 R CA -0.981 55.017 56.100 -0.170 0.000 0.985 108 R CB 0.068 30.243 30.300 -0.208 0.000 1.957 108 R HN 0.228 nan 8.270 nan 0.000 0.541 109 E N 1.735 121.726 120.200 -0.349 0.000 2.415 109 E HA -0.076 4.274 4.350 0.000 0.000 0.262 109 E C 0.580 176.891 176.600 -0.482 0.000 1.038 109 E CA 0.153 56.293 56.400 -0.434 0.000 0.921 109 E CB 0.481 29.762 29.700 -0.698 0.000 0.950 109 E HN 0.380 nan 8.360 nan 0.000 0.438 110 E N 1.862 121.899 120.200 -0.272 0.000 2.204 110 E HA -0.147 4.203 4.350 0.000 0.000 0.194 110 E C 1.518 178.025 176.600 -0.156 0.000 0.989 110 E CA 0.667 56.971 56.400 -0.161 0.000 0.824 110 E CB -0.016 29.656 29.700 -0.047 0.000 0.756 110 E HN 0.657 nan 8.360 nan 0.000 0.477 111 F N -0.307 119.568 119.950 -0.124 0.000 2.502 111 F HA 0.097 4.624 4.527 0.000 0.000 0.298 111 F C 1.837 177.442 175.800 -0.324 0.000 1.111 111 F CA 0.389 58.299 58.000 -0.150 0.000 1.445 111 F CB -0.404 38.532 39.000 -0.107 0.000 1.081 111 F HN -0.175 nan 8.300 nan 0.000 0.558 112 R N 0.606 120.616 120.500 -0.818 0.000 2.275 112 R HA 0.141 4.482 4.340 0.000 0.000 0.199 112 R C 1.584 177.547 176.300 -0.562 0.000 0.989 112 R CA 0.285 55.786 56.100 -0.999 0.000 1.016 112 R CB -0.203 29.578 30.300 -0.866 0.000 0.918 112 R HN 0.348 nan 8.270 nan 0.000 0.473 113 R N -0.068 120.232 120.500 -0.333 0.000 2.313 113 R HA 0.043 4.383 4.340 0.000 0.000 0.199 113 R C 0.414 176.726 176.300 0.020 0.000 0.958 113 R CA 0.240 56.233 56.100 -0.179 0.000 1.047 113 R CB 0.045 30.340 30.300 -0.008 0.000 0.955 113 R HN 0.214 nan 8.270 nan 0.000 0.481 114 H N 0.020 119.053 119.070 -0.061 0.000 2.469 114 H HA 0.341 4.898 4.556 0.000 0.000 0.342 114 H C -1.372 174.007 175.328 0.086 0.000 1.115 114 H CA -0.250 55.788 56.048 -0.017 0.000 1.204 114 H CB 2.053 31.773 29.762 -0.071 0.000 1.492 114 H HN -0.102 nan 8.280 nan 0.000 0.499 115 S N 4.018 119.290 115.700 -0.714 0.000 2.571 115 S HA 0.222 4.693 4.470 0.000 0.000 0.284 115 S C -0.358 173.864 174.600 -0.630 0.000 1.128 115 S CA -0.596 57.327 58.200 -0.462 0.000 0.970 115 S CB 0.776 63.901 63.200 -0.125 0.000 1.039 115 S HN 0.595 nan 8.310 nan 0.000 0.485 116 Y N 3.474 123.605 120.300 -0.281 0.000 2.457 116 Y HA 0.208 4.758 4.550 0.000 0.000 0.292 116 Y C 1.720 177.581 175.900 -0.066 0.000 1.125 116 Y CA 0.855 58.886 58.100 -0.115 0.000 1.254 116 Y CB -0.005 38.449 38.460 -0.010 0.000 1.012 116 Y HN 0.589 nan 8.280 nan 0.000 0.555 117 L N -1.945 119.315 121.223 0.061 0.000 2.209 117 L HA -0.100 4.241 4.340 0.000 0.000 0.207 117 L C 2.317 179.191 176.870 0.007 0.000 1.094 117 L CA 0.641 55.501 54.840 0.033 0.000 0.790 117 L CB -0.551 41.511 42.059 0.006 0.000 0.932 117 L HN -0.007 nan 8.230 nan 0.000 0.447 118 S N 0.587 116.279 115.700 -0.012 0.000 2.365 118 S HA -0.125 4.345 4.470 0.000 0.000 0.225 118 S C -0.390 174.207 174.600 -0.005 0.000 1.039 118 S CA 1.680 59.873 58.200 -0.011 0.000 1.033 118 S CB -1.202 61.992 63.200 -0.010 0.000 0.887 118 S HN 0.318 nan 8.310 nan 0.000 0.447 119 P HA -0.007 nan 4.420 nan 0.000 0.222 119 P C 1.072 178.386 177.300 0.022 0.000 1.147 119 P CA 0.794 63.905 63.100 0.018 0.000 0.790 119 P CB -0.200 31.522 31.700 0.037 0.000 0.780 120 I N -5.683 114.902 120.570 0.024 0.000 4.018 120 I HA 0.391 4.561 4.170 0.000 0.000 0.337 120 I C 0.833 176.958 176.117 0.013 0.000 1.327 120 I CA -0.863 60.452 61.300 0.025 0.000 1.100 120 I CB -0.759 37.263 38.000 0.037 0.000 1.025 120 I HN -0.269 nan 8.210 nan 0.000 0.396 121 A N 0.785 123.604 122.820 -0.001 0.000 2.287 121 A HA 0.536 4.856 4.320 0.000 0.000 0.273 121 A C 1.356 178.924 177.584 -0.026 0.000 1.091 121 A CA 0.220 52.247 52.037 -0.018 0.000 0.817 121 A CB 0.107 19.085 19.000 -0.037 0.000 1.069 121 A HN 0.296 nan 8.150 nan 0.000 0.492 122 T N 0.387 114.918 114.554 -0.039 0.000 2.737 122 T HA 0.276 4.626 4.350 0.000 0.000 0.265 122 T C 0.983 175.613 174.700 -0.118 0.000 1.038 122 T CA 1.580 63.647 62.100 -0.055 0.000 1.144 122 T CB -0.219 68.626 68.868 -0.038 0.000 0.866 122 T HN 1.200 nan 8.240 nan 0.000 0.434 123 G N -0.476 108.225 108.800 -0.165 0.000 2.682 123 G HA2 0.559 4.520 3.960 0.000 0.000 0.290 123 G HA3 0.559 4.520 3.960 0.000 0.000 0.290 123 G C -2.072 172.737 174.900 -0.152 0.000 1.425 123 G CA -0.588 44.397 45.100 -0.190 0.000 0.807 123 G HN 0.143 nan 8.290 nan 0.000 0.482 124 V N 0.456 120.296 119.914 -0.124 0.000 2.686 124 V HA 0.536 4.656 4.120 0.000 0.000 0.306 124 V C -0.566 175.482 176.094 -0.076 0.000 1.065 124 V CA -0.527 61.724 62.300 -0.081 0.000 0.894 124 V CB 1.666 33.483 31.823 -0.009 0.000 1.004 124 V HN 0.650 nan 8.190 nan 0.000 0.424 125 I N 4.367 124.884 120.570 -0.089 0.000 2.406 125 I HA 0.633 4.804 4.170 0.000 0.000 0.290 125 I C -0.852 175.249 176.117 -0.027 0.000 0.999 125 I CA -0.804 60.451 61.300 -0.075 0.000 1.124 125 I CB 2.035 39.963 38.000 -0.120 0.000 1.289 125 I HN 0.286 nan 8.210 nan 0.000 0.441 126 V N 4.684 124.611 119.914 0.021 0.000 2.638 126 V HA 0.591 4.712 4.120 0.000 0.000 0.306 126 V C 0.708 176.826 176.094 0.040 0.000 1.052 126 V CA -0.066 62.278 62.300 0.073 0.000 0.885 126 V CB 1.567 33.464 31.823 0.122 0.000 0.999 126 V HN 1.030 nan 8.190 nan 0.000 0.424 127 G N 4.083 112.904 108.800 0.036 0.000 2.162 127 G HA2 -0.222 3.739 3.960 0.000 0.000 0.260 127 G HA3 -0.222 3.739 3.960 0.000 0.000 0.260 127 G C 0.363 175.272 174.900 0.014 0.000 0.976 127 G CA 0.446 45.561 45.100 0.025 0.000 0.655 127 G HN 0.681 nan 8.290 nan 0.000 0.533 128 L N 0.756 121.981 121.223 0.004 0.000 2.728 128 L HA 0.451 4.791 4.340 0.000 0.000 0.235 128 L C 1.871 178.749 176.870 0.013 0.000 1.197 128 L CA 0.209 55.051 54.840 0.003 0.000 0.992 128 L CB -0.646 41.408 42.059 -0.007 0.000 1.263 128 L HN 0.858 nan 8.230 nan 0.000 0.484 129 G N 0.978 109.791 108.800 0.022 0.000 2.575 129 G HA2 -0.378 3.583 3.960 0.000 0.000 0.267 129 G HA3 -0.378 3.583 3.960 0.000 0.000 0.267 129 G C 0.492 175.437 174.900 0.075 0.000 1.264 129 G CA 0.246 45.374 45.100 0.046 0.000 0.935 129 G HN 0.148 nan 8.290 nan 0.000 0.568 130 I N 1.035 121.673 120.570 0.113 0.000 2.756 130 I HA -0.005 4.165 4.170 0.000 0.000 0.262 130 I C 2.672 178.914 176.117 0.208 0.000 1.225 130 I CA 2.159 63.583 61.300 0.207 0.000 1.472 130 I CB -0.096 37.976 38.000 0.121 0.000 1.094 130 I HN 0.599 nan 8.210 nan 0.000 0.454 131 Q N -0.220 119.642 119.800 0.104 0.000 2.369 131 Q HA -0.105 4.236 4.340 0.000 0.000 0.206 131 Q C 2.177 178.211 176.000 0.056 0.000 0.963 131 Q CA 0.981 56.829 55.803 0.075 0.000 0.894 131 Q CB -0.193 28.570 28.738 0.042 0.000 0.965 131 Q HN 0.612 nan 8.270 nan 0.000 0.475 132 G N -0.115 108.691 108.800 0.009 0.000 2.440 132 G HA2 -0.285 3.676 3.960 0.000 0.000 0.218 132 G HA3 -0.285 3.676 3.960 0.000 0.000 0.218 132 G C 0.832 175.665 174.900 -0.111 0.000 1.154 132 G CA 0.870 45.915 45.100 -0.093 0.000 0.767 132 G HN 0.406 nan 8.290 nan 0.000 0.552 133 Y N 0.562 120.849 120.300 -0.021 0.000 2.181 133 Y HA -0.027 4.524 4.550 0.001 0.000 0.288 133 Y C 2.826 178.717 175.900 -0.015 0.000 1.146 133 Y CA 0.957 59.041 58.100 -0.026 0.000 1.164 133 Y CB -0.286 38.151 38.460 -0.038 0.000 0.982 133 Y HN 0.074 nan 8.280 nan 0.000 0.515 134 L N -0.720 120.596 121.223 0.155 0.000 2.093 134 L HA -0.198 4.142 4.340 0.000 0.000 0.208 134 L C 2.117 179.027 176.870 0.066 0.000 1.085 134 L CA 1.087 55.979 54.840 0.088 0.000 0.755 134 L CB -0.678 41.420 42.059 0.064 0.000 0.904 134 L HN 0.290 nan 8.230 nan 0.000 0.435 135 L N -0.240 121.014 121.223 0.052 0.000 2.156 135 L HA -0.104 4.236 4.340 0.000 0.000 0.208 135 L C 2.871 179.778 176.870 0.061 0.000 1.095 135 L CA 0.813 55.680 54.840 0.046 0.000 0.770 135 L CB -0.656 41.416 42.059 0.021 0.000 0.914 135 L HN 0.208 nan 8.230 nan 0.000 0.439 136 A N 0.256 123.100 122.820 0.040 0.000 1.930 136 A HA -0.139 4.181 4.320 0.000 0.000 0.217 136 A C 2.260 179.915 177.584 0.117 0.000 1.175 136 A CA 1.240 53.306 52.037 0.048 0.000 0.627 136 A CB -0.577 18.419 19.000 -0.007 0.000 0.815 136 A HN 0.330 nan 8.150 nan 0.000 0.443 137 L N -1.178 120.102 121.223 0.096 0.000 2.046 137 L HA -0.186 4.154 4.340 0.000 0.000 0.208 137 L C 2.806 179.730 176.870 0.091 0.000 1.077 137 L CA 1.830 56.721 54.840 0.086 0.000 0.747 137 L CB -0.397 41.698 42.059 0.061 0.000 0.896 137 L HN 0.429 nan 8.230 nan 0.000 0.432 138 R N -0.964 119.591 120.500 0.093 0.000 2.096 138 R HA -0.239 4.101 4.340 0.000 0.000 0.235 138 R C 2.439 178.809 176.300 0.116 0.000 1.127 138 R CA 1.526 57.676 56.100 0.084 0.000 0.968 138 R CB -0.379 29.966 30.300 0.074 0.000 0.861 138 R HN 0.306 nan 8.270 nan 0.000 0.440 139 Y N 0.910 121.233 120.300 0.038 0.000 2.165 139 Y HA -0.182 4.368 4.550 0.000 0.000 0.286 139 Y C 1.612 177.586 175.900 0.122 0.000 1.155 139 Y CA 1.702 59.834 58.100 0.054 0.000 1.164 139 Y CB -0.161 38.279 38.460 -0.034 0.000 0.978 139 Y HN 0.041 nan 8.280 nan 0.000 0.513 140 L N -0.075 121.207 121.223 0.099 0.000 2.465 140 L HA -0.057 4.283 4.340 0.000 0.000 0.224 140 L C 2.561 179.426 176.870 -0.008 0.000 1.145 140 L CA 0.646 55.507 54.840 0.035 0.000 0.834 140 L CB -0.649 41.477 42.059 0.111 0.000 0.944 140 L HN 0.350 nan 8.230 nan 0.000 0.451 141 A N -0.127 122.689 122.820 -0.007 0.000 2.014 141 A HA -0.126 4.194 4.320 0.000 0.000 0.218 141 A C 1.858 179.401 177.584 -0.067 0.000 1.163 141 A CA 1.223 53.246 52.037 -0.023 0.000 0.652 141 A CB -0.107 18.890 19.000 -0.005 0.000 0.808 141 A HN 0.348 nan 8.150 nan 0.000 0.449 142 E N -1.321 118.814 120.200 -0.108 0.000 2.501 142 E HA 0.242 4.593 4.350 0.000 0.000 0.201 142 E C -0.702 175.598 176.600 -0.500 0.000 1.016 142 E CA 0.034 56.290 56.400 -0.240 0.000 0.920 142 E CB 0.351 29.915 29.700 -0.228 0.000 1.023 142 E HN 0.766 nan 8.360 nan 0.000 0.474 143 H N -1.768 117.143 119.070 -0.265 0.000 2.985 143 H HA 0.641 5.197 4.556 0.000 0.000 0.360 143 H C 0.125 175.375 175.328 -0.130 0.000 1.221 143 H CA -0.416 55.473 56.048 -0.266 0.000 1.121 143 H CB 1.501 30.917 29.762 -0.576 0.000 1.854 143 H HN -0.079 nan 8.280 nan 0.000 0.551 144 V N 0.000 119.948 119.914 0.057 0.000 2.409 144 V HA 0.000 4.120 4.120 0.000 0.000 0.244 144 V CA 0.000 62.358 62.300 0.097 0.000 1.235 144 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 144 V HN 0.000 nan 8.190 nan 0.000 0.556