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 1gzs_1_D DATA FIRST_RESID 77 DATA SEQUENCE SLTNKVVKDF MLQTLNDIDI RGSASKDPAY ASQTREAILS AVYSKNKDQC DATA SEQUENCE CNLLISKGIN IAPFLQEIGE AAKNAGLPGT TKNDVFTPSG AGANPFITPL DATA SEQUENCE ISSANSKYPR MFINQHQQAS FKIYAEKIIM TEVAPLFNEC AMPTPQQFQL DATA SEQUENCE ILENIANKYI QNTP 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 77 S HA 0.000 nan 4.470 nan 0.000 0.327 77 S C 0.000 174.572 174.600 -0.046 0.000 1.055 77 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 77 S CB 0.000 63.178 63.200 -0.038 0.000 0.593 78 L N 1.761 122.962 121.223 -0.037 0.000 2.464 78 L HA 0.327 4.667 4.340 0.000 0.000 0.224 78 L C 2.120 178.967 176.870 -0.037 0.000 1.219 78 L CA 0.862 55.682 54.840 -0.033 0.000 0.831 78 L CB -0.113 41.931 42.059 -0.025 0.000 1.284 78 L HN 0.469 nan 8.230 nan 0.000 0.522 79 T N -1.441 113.089 114.554 -0.039 0.000 9.623 79 T HA -0.291 4.059 4.350 0.000 0.000 0.404 79 T C 1.250 175.910 174.700 -0.067 0.000 1.555 79 T CA 2.044 64.112 62.100 -0.054 0.000 2.508 79 T CB -0.986 67.856 68.868 -0.043 0.000 2.913 79 T HN 0.771 nan 8.240 nan 0.000 1.192 80 N N 0.693 119.375 118.700 -0.030 0.000 2.354 80 N HA 0.055 4.795 4.740 0.000 0.000 0.179 80 N C 1.699 177.204 175.510 -0.009 0.000 1.021 80 N CA 1.356 54.437 53.050 0.051 0.000 0.887 80 N CB -0.320 38.165 38.487 -0.003 0.000 0.974 80 N HN 0.736 nan 8.380 nan 0.000 0.437 81 K N 1.428 121.792 120.400 -0.059 0.000 2.152 81 K HA -0.080 4.240 4.320 0.000 0.000 0.206 81 K C 1.590 178.148 176.600 -0.070 0.000 1.048 81 K CA 0.906 57.152 56.287 -0.069 0.000 0.933 81 K CB 0.125 32.599 32.500 -0.044 0.000 0.721 81 K HN -0.119 nan 8.250 nan 0.000 0.447 82 V N 0.764 120.610 119.914 -0.114 0.000 2.343 82 V HA -0.216 3.904 4.120 0.000 0.000 0.247 82 V C 2.346 178.295 176.094 -0.242 0.000 1.051 82 V CA 1.517 63.719 62.300 -0.165 0.000 1.036 82 V CB -0.147 31.517 31.823 -0.265 0.000 0.654 82 V HN 0.171 nan 8.190 nan 0.000 0.451 83 V N -0.322 119.371 119.914 -0.370 0.000 2.323 83 V HA -0.219 3.901 4.120 0.000 0.000 0.244 83 V C 2.408 178.479 176.094 -0.039 0.000 1.041 83 V CA 1.859 63.935 62.300 -0.373 0.000 1.025 83 V CB -0.704 30.651 31.823 -0.779 0.000 0.656 83 V HN 0.503 nan 8.190 nan 0.000 0.451 84 K N 0.042 120.410 120.400 -0.053 0.000 2.063 84 K HA -0.208 4.112 4.320 0.000 0.000 0.208 84 K C 1.922 178.608 176.600 0.143 0.000 1.048 84 K CA 1.838 58.071 56.287 -0.091 0.000 0.928 84 K CB -0.335 31.833 32.500 -0.553 0.000 0.713 84 K HN 0.430 nan 8.250 nan 0.000 0.442 85 D N 0.230 120.689 120.400 0.098 0.000 2.178 85 D HA -0.152 4.488 4.640 0.000 0.000 0.201 85 D C 1.608 178.022 176.300 0.189 0.000 0.980 85 D CA 0.820 54.905 54.000 0.141 0.000 0.842 85 D CB -0.183 40.678 40.800 0.101 0.000 0.948 85 D HN 0.097 nan 8.370 nan 0.000 0.472 86 F N 1.049 121.056 119.950 0.095 0.000 2.186 86 F HA -0.096 4.431 4.527 0.000 0.000 0.299 86 F C 2.250 178.139 175.800 0.148 0.000 1.090 86 F CA 1.110 59.196 58.000 0.144 0.000 1.307 86 F CB -0.137 39.008 39.000 0.242 0.000 1.019 86 F HN -0.162 nan 8.300 nan 0.000 0.489 87 M N -0.763 118.964 119.600 0.212 0.000 2.132 87 M HA -0.163 4.317 4.480 0.000 0.000 0.263 87 M C 2.150 178.488 176.300 0.062 0.000 1.065 87 M CA 1.179 56.566 55.300 0.145 0.000 1.122 87 M CB -0.731 32.073 32.600 0.340 0.000 1.365 87 M HN 0.234 nan 8.290 nan 0.000 0.411 88 L N 0.839 122.144 121.223 0.137 0.000 2.042 88 L HA -0.238 4.102 4.340 0.000 0.000 0.210 88 L C 2.597 179.468 176.870 0.001 0.000 1.076 88 L CA 2.000 56.894 54.840 0.089 0.000 0.749 88 L CB -0.825 41.316 42.059 0.138 0.000 0.893 88 L HN 0.307 nan 8.230 nan 0.000 0.432 89 Q N -1.485 118.284 119.800 -0.052 0.000 2.167 89 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 89 Q C 1.984 177.890 176.000 -0.157 0.000 0.970 89 Q CA 2.289 58.032 55.803 -0.100 0.000 0.855 89 Q CB -0.265 28.400 28.738 -0.121 0.000 0.911 89 Q HN 0.496 nan 8.270 nan 0.000 0.438 90 T N 0.783 115.185 114.554 -0.253 0.000 2.777 90 T HA -0.099 4.251 4.350 0.000 0.000 0.266 90 T C 1.541 176.201 174.700 -0.068 0.000 1.040 90 T CA 1.081 63.054 62.100 -0.212 0.000 1.141 90 T CB -0.341 68.371 68.868 -0.259 0.000 0.868 90 T HN 0.263 nan 8.240 nan 0.000 0.444 91 L N 2.277 123.481 121.223 -0.031 0.000 2.046 91 L HA -0.046 4.294 4.340 0.000 0.000 0.208 91 L C 2.073 178.947 176.870 0.006 0.000 1.077 91 L CA 1.853 56.702 54.840 0.014 0.000 0.747 91 L CB -1.005 41.062 42.059 0.013 0.000 0.896 91 L HN 0.214 nan 8.230 nan 0.000 0.432 92 N N -0.742 117.951 118.700 -0.012 0.000 2.104 92 N HA -0.225 4.515 4.740 0.000 0.000 0.190 92 N C 1.491 176.995 175.510 -0.010 0.000 1.024 92 N CA 1.758 54.803 53.050 -0.010 0.000 0.853 92 N CB -0.154 38.325 38.487 -0.013 0.000 1.008 92 N HN 0.398 nan 8.380 nan 0.000 0.424 93 D N -0.063 120.325 120.400 -0.020 0.000 2.178 93 D HA -0.052 4.588 4.640 0.000 0.000 0.202 93 D C 1.858 178.162 176.300 0.006 0.000 0.974 93 D CA 0.577 54.569 54.000 -0.015 0.000 0.841 93 D CB -0.134 40.648 40.800 -0.030 0.000 0.953 93 D HN 0.444 nan 8.370 nan 0.000 0.478 94 I N 0.389 120.976 120.570 0.029 0.000 2.286 94 I HA -0.218 3.952 4.170 0.000 0.000 0.248 94 I C 0.222 176.377 176.117 0.063 0.000 1.115 94 I CA 0.640 61.985 61.300 0.076 0.000 1.392 94 I CB -0.133 37.952 38.000 0.142 0.000 1.065 94 I HN -0.029 nan 8.210 nan 0.000 0.418 95 D N 0.753 121.173 120.400 0.033 0.000 2.927 95 D HA -0.203 4.438 4.640 0.000 0.000 0.236 95 D C 0.846 177.147 176.300 0.001 0.000 1.163 95 D CA 0.322 54.322 54.000 0.001 0.000 0.801 95 D CB -0.807 39.975 40.800 -0.031 0.000 0.975 95 D HN 0.329 nan 8.370 nan 0.000 0.413 96 I N 1.120 121.723 120.570 0.056 0.000 2.099 96 I HA -0.320 3.850 4.170 0.000 0.000 0.239 96 I C 2.733 178.880 176.117 0.049 0.000 1.066 96 I CA 1.085 62.463 61.300 0.130 0.000 1.324 96 I CB -0.283 37.723 38.000 0.010 0.000 1.037 96 I HN 0.258 nan 8.210 nan 0.000 0.401 97 R N 0.829 121.331 120.500 0.003 0.000 2.096 97 R HA -0.163 4.177 4.340 0.000 0.000 0.240 97 R C 2.423 178.694 176.300 -0.049 0.000 1.139 97 R CA 1.762 57.855 56.100 -0.011 0.000 0.952 97 R CB -1.036 29.256 30.300 -0.014 0.000 0.854 97 R HN 0.507 nan 8.270 nan 0.000 0.436 98 G N 0.315 109.074 108.800 -0.069 0.000 2.440 98 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 98 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 98 G C 1.494 176.292 174.900 -0.170 0.000 1.154 98 G CA 0.928 45.971 45.100 -0.094 0.000 0.767 98 G HN 0.257 nan 8.290 nan 0.000 0.552 99 S N 1.019 116.533 115.700 -0.309 0.000 2.387 99 S HA 0.082 4.552 4.470 0.000 0.000 0.226 99 S C 2.787 177.084 174.600 -0.505 0.000 1.026 99 S CA 1.016 58.847 58.200 -0.614 0.000 0.972 99 S CB -0.328 62.049 63.200 -1.372 0.000 0.814 99 S HN 0.582 nan 8.310 nan 0.000 0.477 100 A N 2.127 124.795 122.820 -0.253 0.000 1.883 100 A HA -0.133 4.187 4.320 0.000 0.000 0.217 100 A C 2.367 179.945 177.584 -0.011 0.000 1.186 100 A CA 2.081 54.147 52.037 0.049 0.000 0.624 100 A CB -1.091 17.981 19.000 0.119 0.000 0.822 100 A HN 0.627 nan 8.150 nan 0.000 0.444 101 S N -0.297 115.375 115.700 -0.047 0.000 2.442 101 S HA -0.129 4.341 4.470 0.000 0.000 0.236 101 S C 1.643 176.219 174.600 -0.041 0.000 1.007 101 S CA 1.487 59.664 58.200 -0.037 0.000 0.965 101 S CB -0.272 62.905 63.200 -0.039 0.000 0.773 101 S HN 0.643 nan 8.310 nan 0.000 0.504 102 K N 0.247 120.607 120.400 -0.066 0.000 2.334 102 K HA 0.197 4.518 4.320 0.000 0.000 0.195 102 K C -0.250 176.330 176.600 -0.033 0.000 1.045 102 K CA 0.451 56.705 56.287 -0.055 0.000 1.004 102 K CB 0.171 32.625 32.500 -0.078 0.000 0.837 102 K HN 0.298 nan 8.250 nan 0.000 0.510 103 D N 0.496 120.884 120.400 -0.020 0.000 2.476 103 D HA 0.116 4.756 4.640 0.000 0.000 0.251 103 D C -2.032 174.311 176.300 0.072 0.000 1.291 103 D CA -2.262 51.756 54.000 0.030 0.000 0.939 103 D CB 1.840 42.672 40.800 0.053 0.000 1.221 103 D HN -0.202 nan 8.370 nan 0.000 0.567 104 P HA -0.172 nan 4.420 nan 0.000 0.217 104 P C 1.088 178.418 177.300 0.049 0.000 1.148 104 P CA 0.914 64.036 63.100 0.036 0.000 0.828 104 P CB 0.370 32.078 31.700 0.013 0.000 0.783 105 A N -0.940 121.916 122.820 0.060 0.000 1.930 105 A HA -0.191 4.129 4.320 0.000 0.000 0.217 105 A C 2.371 180.001 177.584 0.077 0.000 1.175 105 A CA 1.195 53.262 52.037 0.050 0.000 0.627 105 A CB -1.805 17.221 19.000 0.043 0.000 0.815 105 A HN 0.162 nan 8.150 nan 0.000 0.443 106 Y N 0.538 120.841 120.300 0.006 0.000 2.145 106 Y HA -0.100 4.450 4.550 0.000 0.000 0.286 106 Y C 2.687 178.606 175.900 0.032 0.000 1.145 106 Y CA 1.499 59.616 58.100 0.029 0.000 1.148 106 Y CB -0.400 38.081 38.460 0.035 0.000 0.981 106 Y HN 0.324 nan 8.280 nan 0.000 0.507 107 A N -0.048 122.927 122.820 0.258 0.000 1.892 107 A HA -0.281 4.039 4.320 0.000 0.000 0.218 107 A C 2.415 179.989 177.584 -0.016 0.000 1.188 107 A CA 2.741 54.851 52.037 0.122 0.000 0.631 107 A CB -1.446 17.589 19.000 0.059 0.000 0.822 107 A HN 0.626 nan 8.150 nan 0.000 0.447 108 S N -0.717 114.966 115.700 -0.028 0.000 2.387 108 S HA -0.197 4.273 4.470 0.000 0.000 0.226 108 S C 1.950 176.510 174.600 -0.067 0.000 1.026 108 S CA 1.273 59.431 58.200 -0.069 0.000 0.972 108 S CB -0.498 62.672 63.200 -0.050 0.000 0.814 108 S HN 0.678 nan 8.310 nan 0.000 0.477 109 Q N 0.806 120.569 119.800 -0.061 0.000 2.119 109 Q HA -0.056 4.284 4.340 0.000 0.000 0.201 109 Q C 2.269 178.243 176.000 -0.043 0.000 0.972 109 Q CA 1.760 57.520 55.803 -0.072 0.000 0.847 109 Q CB -0.549 28.119 28.738 -0.117 0.000 0.903 109 Q HN 0.607 nan 8.270 nan 0.000 0.433 110 T N 0.615 115.142 114.554 -0.045 0.000 2.652 110 T HA -0.155 4.195 4.350 0.000 0.000 0.267 110 T C 1.710 176.456 174.700 0.077 0.000 1.039 110 T CA 1.153 63.308 62.100 0.092 0.000 1.153 110 T CB -0.150 68.746 68.868 0.047 0.000 0.863 110 T HN 0.244 nan 8.240 nan 0.000 0.428 111 R N 0.752 121.206 120.500 -0.077 0.000 2.091 111 R HA -0.099 4.241 4.340 0.000 0.000 0.238 111 R C 2.540 178.890 176.300 0.083 0.000 1.136 111 R CA 1.493 57.496 56.100 -0.161 0.000 0.959 111 R CB -0.194 29.787 30.300 -0.532 0.000 0.856 111 R HN 0.566 nan 8.270 nan 0.000 0.437 112 E N 0.137 120.352 120.200 0.024 0.000 2.046 112 E HA -0.116 4.234 4.350 0.000 0.000 0.190 112 E C 2.086 178.739 176.600 0.087 0.000 0.982 112 E CA 0.891 57.315 56.400 0.039 0.000 0.800 112 E CB -0.084 29.615 29.700 -0.003 0.000 0.756 112 E HN 0.329 nan 8.360 nan 0.000 0.449 113 A N 1.727 124.610 122.820 0.105 0.000 1.892 113 A HA -0.216 4.104 4.320 0.000 0.000 0.218 113 A C 2.148 179.855 177.584 0.204 0.000 1.188 113 A CA 1.267 53.387 52.037 0.139 0.000 0.631 113 A CB -0.555 18.545 19.000 0.166 0.000 0.822 113 A HN 0.129 nan 8.150 nan 0.000 0.447 114 I N -0.036 120.685 120.570 0.252 0.000 2.142 114 I HA -0.232 3.938 4.170 0.000 0.000 0.240 114 I C 2.531 178.778 176.117 0.216 0.000 1.078 114 I CA 1.339 62.784 61.300 0.242 0.000 1.343 114 I CB -1.435 36.731 38.000 0.277 0.000 1.046 114 I HN 0.311 nan 8.210 nan 0.000 0.405 115 L N -0.017 121.331 121.223 0.208 0.000 2.083 115 L HA -0.172 4.168 4.340 0.000 0.000 0.209 115 L C 2.629 179.680 176.870 0.302 0.000 1.083 115 L CA 1.019 55.965 54.840 0.177 0.000 0.752 115 L CB -0.630 41.356 42.059 -0.122 0.000 0.899 115 L HN 0.189 nan 8.230 nan 0.000 0.433 116 S N 0.149 115.974 115.700 0.209 0.000 2.382 116 S HA -0.165 4.305 4.470 0.000 0.000 0.228 116 S C 2.211 176.989 174.600 0.298 0.000 1.027 116 S CA 1.257 59.595 58.200 0.230 0.000 0.991 116 S CB -0.224 63.051 63.200 0.124 0.000 0.823 116 S HN 0.509 nan 8.310 nan 0.000 0.469 117 A N 1.033 123.994 122.820 0.235 0.000 1.898 117 A HA -0.026 4.294 4.320 0.000 0.000 0.216 117 A C 2.329 180.034 177.584 0.202 0.000 1.181 117 A CA 1.356 53.512 52.037 0.198 0.000 0.620 117 A CB -0.872 18.232 19.000 0.173 0.000 0.819 117 A HN 0.335 nan 8.150 nan 0.000 0.442 118 V N -1.186 118.874 119.914 0.244 0.000 2.332 118 V HA -0.303 3.817 4.120 0.000 0.000 0.248 118 V C 2.357 178.564 176.094 0.188 0.000 1.055 118 V CA 2.222 64.647 62.300 0.209 0.000 1.038 118 V CB -1.017 30.991 31.823 0.308 0.000 0.651 118 V HN 0.747 nan 8.190 nan 0.000 0.450 119 Y N 1.294 121.720 120.300 0.210 0.000 2.114 119 Y HA -0.265 4.285 4.550 0.000 0.000 0.284 119 Y C 2.758 178.707 175.900 0.082 0.000 1.143 119 Y CA 2.068 60.251 58.100 0.137 0.000 1.135 119 Y CB -0.460 38.165 38.460 0.275 0.000 0.980 119 Y HN 0.207 nan 8.280 nan 0.000 0.499 120 S N 0.523 116.314 115.700 0.152 0.000 2.365 120 S HA -0.279 4.191 4.470 0.000 0.000 0.225 120 S C 2.014 176.580 174.600 -0.056 0.000 1.039 120 S CA 1.826 60.037 58.200 0.019 0.000 1.033 120 S CB -0.473 62.811 63.200 0.140 0.000 0.887 120 S HN 0.504 nan 8.310 nan 0.000 0.447 121 K N 1.330 121.728 120.400 -0.003 0.000 2.057 121 K HA -0.154 4.166 4.320 0.000 0.000 0.207 121 K C 2.015 178.590 176.600 -0.041 0.000 1.049 121 K CA 1.674 57.955 56.287 -0.009 0.000 0.931 121 K CB -0.258 32.252 32.500 0.017 0.000 0.714 121 K HN 0.312 nan 8.250 nan 0.000 0.440 122 N N 0.814 119.475 118.700 -0.065 0.000 2.120 122 N HA -0.214 4.526 4.740 0.000 0.000 0.188 122 N C 1.791 177.293 175.510 -0.013 0.000 1.024 122 N CA 1.572 54.593 53.050 -0.049 0.000 0.852 122 N CB -0.029 38.416 38.487 -0.070 0.000 1.003 122 N HN 0.176 nan 8.380 nan 0.000 0.424 123 K N 0.037 120.346 120.400 -0.151 0.000 2.032 123 K HA -0.191 4.129 4.320 0.000 0.000 0.209 123 K C 1.030 177.641 176.600 0.019 0.000 1.048 123 K CA 1.944 58.176 56.287 -0.091 0.000 0.927 123 K CB -0.151 32.068 32.500 -0.468 0.000 0.712 123 K HN 0.205 nan 8.250 nan 0.000 0.441 124 D N 0.146 120.522 120.400 -0.039 0.000 2.097 124 D HA -0.151 4.489 4.640 0.000 0.000 0.197 124 D C 2.051 178.335 176.300 -0.026 0.000 0.984 124 D CA 1.051 55.040 54.000 -0.018 0.000 0.826 124 D CB -0.216 40.575 40.800 -0.015 0.000 0.973 124 D HN 0.206 nan 8.370 nan 0.000 0.460 125 Q N 0.185 119.963 119.800 -0.036 0.000 2.050 125 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 125 Q C 2.243 178.184 176.000 -0.097 0.000 0.980 125 Q CA 1.243 57.014 55.803 -0.054 0.000 0.840 125 Q CB -0.907 27.802 28.738 -0.048 0.000 0.898 125 Q HN 0.349 nan 8.270 nan 0.000 0.424 126 C N -0.977 118.237 119.300 -0.143 0.000 2.432 126 C HA -0.144 4.316 4.460 0.000 0.000 0.277 126 C C 2.804 177.606 174.990 -0.314 0.000 1.249 126 C CA 0.992 59.810 59.018 -0.334 0.000 1.725 126 C CB -1.248 26.054 27.740 -0.729 0.000 2.028 126 C HN 0.740 nan 8.230 nan 0.000 0.477 127 C N 1.208 120.412 119.300 -0.161 0.000 2.413 127 C HA -0.089 4.371 4.460 0.000 0.000 0.277 127 C C 2.528 177.477 174.990 -0.069 0.000 1.265 127 C CA 1.281 60.255 59.018 -0.073 0.000 1.752 127 C CB -1.680 26.079 27.740 0.032 0.000 1.998 127 C HN 0.699 nan 8.230 nan 0.000 0.489 128 N N 0.924 119.587 118.700 -0.062 0.000 2.166 128 N HA -0.045 4.695 4.740 0.000 0.000 0.186 128 N C 1.615 177.090 175.510 -0.059 0.000 1.019 128 N CA 1.167 54.188 53.050 -0.047 0.000 0.856 128 N CB -0.388 38.077 38.487 -0.037 0.000 0.993 128 N HN 0.519 nan 8.380 nan 0.000 0.426 129 L N 0.613 121.784 121.223 -0.087 0.000 2.109 129 L HA -0.042 4.298 4.340 0.000 0.000 0.207 129 L C 2.289 179.109 176.870 -0.083 0.000 1.086 129 L CA 0.590 55.380 54.840 -0.084 0.000 0.760 129 L CB -0.368 41.628 42.059 -0.104 0.000 0.910 129 L HN 0.084 nan 8.230 nan 0.000 0.437 130 L N -0.541 120.615 121.223 -0.112 0.000 2.056 130 L HA -0.215 4.125 4.340 0.000 0.000 0.207 130 L C 2.540 179.383 176.870 -0.045 0.000 1.078 130 L CA 0.870 55.658 54.840 -0.086 0.000 0.749 130 L CB -0.420 41.570 42.059 -0.115 0.000 0.901 130 L HN 0.227 nan 8.230 nan 0.000 0.433 131 I N -0.405 120.141 120.570 -0.040 0.000 2.361 131 I HA -0.241 3.929 4.170 0.000 0.000 0.251 131 I C 2.582 178.688 176.117 -0.019 0.000 1.133 131 I CA 1.327 62.614 61.300 -0.021 0.000 1.413 131 I CB -1.044 36.946 38.000 -0.016 0.000 1.073 131 I HN 0.197 nan 8.210 nan 0.000 0.424 132 S N 0.671 116.356 115.700 -0.026 0.000 2.387 132 S HA -0.095 4.375 4.470 0.000 0.000 0.226 132 S C 1.734 176.323 174.600 -0.018 0.000 1.026 132 S CA 0.942 59.129 58.200 -0.021 0.000 0.972 132 S CB -0.059 63.126 63.200 -0.025 0.000 0.814 132 S HN 0.495 nan 8.310 nan 0.000 0.477 133 K N 0.512 120.899 120.400 -0.022 0.000 2.459 133 K HA 0.185 4.505 4.320 0.000 0.000 0.193 133 K C 1.122 177.717 176.600 -0.008 0.000 1.030 133 K CA 0.533 56.810 56.287 -0.016 0.000 1.026 133 K CB 0.059 32.547 32.500 -0.019 0.000 0.809 133 K HN 0.408 nan 8.250 nan 0.000 0.504 134 G N 2.218 111.013 108.800 -0.007 0.000 2.137 134 G HA2 -0.248 3.712 3.960 0.000 0.000 0.237 134 G HA3 -0.248 3.712 3.960 0.000 0.000 0.237 134 G C -0.004 174.899 174.900 0.005 0.000 1.002 134 G CA -0.219 44.880 45.100 -0.001 0.000 0.702 134 G HN 0.244 nan 8.290 nan 0.000 0.515 135 I N 0.684 121.256 120.570 0.004 0.000 2.353 135 I HA 0.199 4.369 4.170 0.000 0.000 0.293 135 I C 0.689 176.816 176.117 0.017 0.000 0.992 135 I CA -1.013 60.297 61.300 0.017 0.000 1.268 135 I CB 1.193 39.206 38.000 0.022 0.000 1.387 135 I HN 0.202 nan 8.210 nan 0.000 0.478 136 N N 6.278 124.995 118.700 0.028 0.000 2.412 136 N HA -0.024 4.716 4.740 0.000 0.000 0.258 136 N C 0.885 176.412 175.510 0.028 0.000 1.236 136 N CA 0.151 53.217 53.050 0.027 0.000 0.882 136 N CB 0.673 39.178 38.487 0.031 0.000 1.066 136 N HN 0.627 nan 8.380 nan 0.000 0.465 137 I N 1.084 121.670 120.570 0.027 0.000 3.251 137 I HA 0.144 4.314 4.170 0.000 0.000 0.277 137 I C 1.614 177.755 176.117 0.040 0.000 1.268 137 I CA 0.367 61.697 61.300 0.051 0.000 1.449 137 I CB -0.277 37.766 38.000 0.071 0.000 1.083 137 I HN 0.482 nan 8.210 nan 0.000 0.464 138 A N 2.591 125.419 122.820 0.013 0.000 1.892 138 A HA -0.082 4.238 4.320 0.000 0.000 0.218 138 A C 0.341 177.896 177.584 -0.049 0.000 1.188 138 A CA 1.984 54.016 52.037 -0.008 0.000 0.631 138 A CB -2.005 16.999 19.000 0.007 0.000 0.822 138 A HN 0.395 nan 8.150 nan 0.000 0.447 139 P HA -0.169 nan 4.420 nan 0.000 0.215 139 P C 1.504 178.575 177.300 -0.382 0.000 1.153 139 P CA 1.252 64.298 63.100 -0.090 0.000 0.853 139 P CB -0.166 31.572 31.700 0.064 0.000 0.788 140 F N 0.447 119.932 119.950 -0.775 0.000 2.075 140 F HA -0.174 4.353 4.527 0.000 0.000 0.297 140 F C 1.921 177.506 175.800 -0.358 0.000 1.113 140 F CA 1.498 58.946 58.000 -0.921 0.000 1.218 140 F CB -1.175 37.445 39.000 -0.633 0.000 0.984 140 F HN -0.261 nan 8.300 nan 0.000 0.472 141 L N 0.108 121.048 121.223 -0.472 0.000 2.079 141 L HA -0.265 4.075 4.340 0.000 0.000 0.210 141 L C 2.670 179.391 176.870 -0.248 0.000 1.081 141 L CA 1.923 56.509 54.840 -0.422 0.000 0.752 141 L CB -1.013 40.961 42.059 -0.142 0.000 0.896 141 L HN 0.347 nan 8.230 nan 0.000 0.433 142 Q N 0.316 120.020 119.800 -0.159 0.000 2.084 142 Q HA -0.272 4.068 4.340 0.000 0.000 0.202 142 Q C 2.137 178.109 176.000 -0.046 0.000 0.978 142 Q CA 1.877 57.648 55.803 -0.054 0.000 0.844 142 Q CB 0.047 28.775 28.738 -0.017 0.000 0.898 142 Q HN 0.490 nan 8.270 nan 0.000 0.426 143 E N 0.195 120.338 120.200 -0.095 0.000 2.072 143 E HA -0.155 4.195 4.350 0.000 0.000 0.190 143 E C 2.030 178.608 176.600 -0.037 0.000 0.982 143 E CA 1.224 57.618 56.400 -0.010 0.000 0.803 143 E CB -0.163 29.616 29.700 0.132 0.000 0.755 143 E HN 0.657 nan 8.360 nan 0.000 0.453 144 I N -2.797 117.658 120.570 -0.192 0.000 2.928 144 I HA 0.122 4.292 4.170 0.000 0.000 0.266 144 I C 2.088 178.290 176.117 0.142 0.000 1.234 144 I CA 0.943 62.189 61.300 -0.090 0.000 1.483 144 I CB -0.271 37.526 38.000 -0.337 0.000 1.097 144 I HN -0.006 nan 8.210 nan 0.000 0.455 145 G N 1.272 110.138 108.800 0.110 0.000 2.402 145 G HA2 -0.152 3.808 3.960 0.000 0.000 0.216 145 G HA3 -0.152 3.808 3.960 0.000 0.000 0.216 145 G C 1.533 176.531 174.900 0.163 0.000 1.162 145 G CA 0.389 45.639 45.100 0.250 0.000 0.777 145 G HN 0.316 nan 8.290 nan 0.000 0.539 146 E N 0.974 121.206 120.200 0.053 0.000 2.110 146 E HA -0.055 4.295 4.350 0.000 0.000 0.193 146 E C 2.925 179.518 176.600 -0.012 0.000 0.988 146 E CA 0.998 57.376 56.400 -0.036 0.000 0.804 146 E CB -0.535 29.160 29.700 -0.008 0.000 0.745 146 E HN 0.340 nan 8.360 nan 0.000 0.458 147 A N 1.453 124.324 122.820 0.085 0.000 1.902 147 A HA -0.113 4.207 4.320 0.000 0.000 0.217 147 A C 2.414 180.179 177.584 0.302 0.000 1.181 147 A CA 2.096 54.243 52.037 0.183 0.000 0.623 147 A CB -0.543 18.567 19.000 0.183 0.000 0.818 147 A HN 0.268 nan 8.150 nan 0.000 0.443 148 A N -0.468 122.532 122.820 0.300 0.000 1.930 148 A HA -0.142 4.178 4.320 0.000 0.000 0.217 148 A C 2.141 179.703 177.584 -0.037 0.000 1.175 148 A CA 1.923 54.120 52.037 0.267 0.000 0.627 148 A CB -0.403 18.725 19.000 0.213 0.000 0.815 148 A HN 0.545 nan 8.150 nan 0.000 0.443 149 K N -0.128 120.077 120.400 -0.326 0.000 2.025 149 K HA -0.119 4.201 4.320 0.000 0.000 0.207 149 K C 1.783 178.208 176.600 -0.293 0.000 1.049 149 K CA 1.552 57.444 56.287 -0.657 0.000 0.933 149 K CB -0.299 31.576 32.500 -1.042 0.000 0.714 149 K HN 0.643 nan 8.250 nan 0.000 0.438 150 N N 0.069 118.667 118.700 -0.170 0.000 2.223 150 N HA -0.151 4.589 4.740 0.000 0.000 0.185 150 N C 1.610 177.080 175.510 -0.066 0.000 1.016 150 N CA 0.723 53.722 53.050 -0.086 0.000 0.863 150 N CB -0.080 38.395 38.487 -0.021 0.000 0.983 150 N HN 0.223 nan 8.380 nan 0.000 0.429 151 A N 0.496 123.270 122.820 -0.077 0.000 2.121 151 A HA 0.180 4.500 4.320 0.000 0.000 0.218 151 A C 1.656 179.148 177.584 -0.152 0.000 1.154 151 A CA 1.214 53.155 52.037 -0.160 0.000 0.679 151 A CB -0.298 18.415 19.000 -0.479 0.000 0.795 151 A HN 0.386 nan 8.150 nan 0.000 0.458 152 G N -1.864 106.857 108.800 -0.131 0.000 2.138 152 G HA2 -0.153 3.807 3.960 0.000 0.000 0.193 152 G HA3 -0.153 3.807 3.960 0.000 0.000 0.193 152 G C -0.037 174.818 174.900 -0.075 0.000 0.998 152 G CA 0.019 45.060 45.100 -0.097 0.000 0.668 152 G HN 0.382 nan 8.290 nan 0.000 0.516 153 L N 2.238 123.419 121.223 -0.069 0.000 2.349 153 L HA 0.436 4.776 4.340 0.000 0.000 0.275 153 L C -1.305 175.644 176.870 0.132 0.000 1.115 153 L CA -1.924 52.920 54.840 0.007 0.000 0.820 153 L CB 0.997 43.059 42.059 0.006 0.000 1.135 153 L HN 0.020 nan 8.230 nan 0.000 0.445 154 P HA 0.391 nan 4.420 nan 0.000 0.278 154 P C -0.432 176.957 177.300 0.148 0.000 1.238 154 P CA -0.062 63.124 63.100 0.143 0.000 0.794 154 P CB 1.985 33.713 31.700 0.046 0.000 0.955 155 G N 0.824 109.720 108.800 0.160 0.000 2.490 155 G HA2 0.616 4.576 3.960 0.000 0.000 0.308 155 G HA3 0.616 4.576 3.960 0.000 0.000 0.308 155 G C -1.470 173.298 174.900 -0.220 0.000 1.286 155 G CA -0.505 44.412 45.100 -0.305 0.000 0.825 155 G HN 0.703 nan 8.290 nan 0.000 0.479 156 T N -2.188 112.100 114.554 -0.444 0.000 2.909 156 T HA 0.723 5.073 4.350 0.000 0.000 0.299 156 T C -0.147 174.427 174.700 -0.210 0.000 1.073 156 T CA 0.061 62.055 62.100 -0.177 0.000 0.999 156 T CB 1.612 70.413 68.868 -0.112 0.000 1.098 156 T HN 1.470 nan 8.240 nan 0.000 0.477 157 T N 0.085 114.635 114.554 -0.007 0.000 2.895 157 T HA 0.723 5.073 4.350 0.000 0.000 0.283 157 T C -0.797 173.905 174.700 0.004 0.000 1.014 157 T CA -0.878 61.239 62.100 0.029 0.000 1.037 157 T CB 0.995 69.950 68.868 0.146 0.000 1.006 157 T HN 0.772 nan 8.240 nan 0.000 0.468 158 K N 2.281 122.679 120.400 -0.002 0.000 2.535 158 K HA 0.367 4.687 4.320 0.000 0.000 0.250 158 K C -0.493 176.111 176.600 0.007 0.000 0.948 158 K CA -0.885 55.400 56.287 -0.003 0.000 0.796 158 K CB 1.440 33.929 32.500 -0.018 0.000 1.216 158 K HN 0.914 nan 8.250 nan 0.000 0.432 159 N N 3.325 122.032 118.700 0.012 0.000 2.727 159 N HA -0.199 4.541 4.740 0.000 0.000 0.251 159 N C -1.097 174.425 175.510 0.021 0.000 1.040 159 N CA 0.568 53.626 53.050 0.014 0.000 0.712 159 N CB -0.794 37.699 38.487 0.010 0.000 0.912 159 N HN 0.874 nan 8.380 nan 0.000 0.545 160 D N -3.124 117.293 120.400 0.029 0.000 3.079 160 D HA -0.162 4.478 4.640 0.000 0.000 0.214 160 D C -0.469 175.860 176.300 0.047 0.000 1.145 160 D CA 1.066 55.088 54.000 0.037 0.000 0.958 160 D CB -1.064 39.753 40.800 0.029 0.000 1.117 160 D HN 0.284 nan 8.370 nan 0.000 0.416 161 V N 1.233 121.176 119.914 0.048 0.000 2.444 161 V HA 0.456 4.576 4.120 0.000 0.000 0.294 161 V C -0.131 176.015 176.094 0.087 0.000 1.022 161 V CA -0.955 61.381 62.300 0.059 0.000 0.850 161 V CB 1.770 33.606 31.823 0.022 0.000 0.992 161 V HN 0.109 nan 8.190 nan 0.000 0.426 162 F N 3.906 123.843 119.950 -0.021 0.000 2.404 162 F HA 0.651 5.178 4.527 0.000 0.000 0.345 162 F C 0.359 176.131 175.800 -0.047 0.000 1.110 162 F CA 0.299 58.278 58.000 -0.035 0.000 1.130 162 F CB 1.350 40.326 39.000 -0.041 0.000 1.129 162 F HN 0.463 nan 8.300 nan 0.000 0.500 163 T N 7.442 121.503 114.554 -0.822 0.000 2.840 163 T HA 0.324 4.674 4.350 0.000 0.000 0.287 163 T C -2.766 171.394 174.700 -0.901 0.000 0.991 163 T CA -1.389 60.353 62.100 -0.597 0.000 0.964 163 T CB 1.562 70.272 68.868 -0.263 0.000 0.954 163 T HN 0.295 nan 8.240 nan 0.000 0.438 164 P HA 0.094 nan 4.420 nan 0.000 0.263 164 P C 0.864 177.986 177.300 -0.296 0.000 1.195 164 P CA -0.121 62.711 63.100 -0.447 0.000 0.762 164 P CB 0.433 31.898 31.700 -0.393 0.000 0.799 165 S N 1.947 117.512 115.700 -0.224 0.000 2.500 165 S HA -0.079 4.391 4.470 0.000 0.000 0.239 165 S C 1.926 176.480 174.600 -0.077 0.000 0.989 165 S CA 0.948 59.065 58.200 -0.139 0.000 0.951 165 S CB -0.940 62.196 63.200 -0.107 0.000 0.759 165 S HN 0.562 nan 8.310 nan 0.000 0.523 166 G N 0.841 109.604 108.800 -0.061 0.000 2.985 166 G HA2 0.463 4.423 3.960 0.000 0.000 0.209 166 G HA3 0.463 4.423 3.960 0.000 0.000 0.209 166 G C 0.427 175.340 174.900 0.022 0.000 1.165 166 G CA 0.037 45.127 45.100 -0.016 0.000 0.776 166 G HN 0.751 nan 8.290 nan 0.000 0.541 167 A N -0.171 122.664 122.820 0.024 0.000 2.520 167 A HA 0.611 4.931 4.320 0.000 0.000 0.245 167 A C 1.114 178.751 177.584 0.088 0.000 1.072 167 A CA 0.960 53.072 52.037 0.125 0.000 0.761 167 A CB 0.041 19.159 19.000 0.197 0.000 1.004 167 A HN 1.384 nan 8.150 nan 0.000 0.499 168 G N 0.459 109.319 108.800 0.101 0.000 2.251 168 G HA2 0.539 4.499 3.960 0.000 0.000 0.058 168 G HA3 0.539 4.499 3.960 0.000 0.000 0.058 168 G C -0.071 174.864 174.900 0.059 0.000 0.922 168 G CA 0.123 45.260 45.100 0.062 0.000 1.133 168 G HN 1.977 nan 8.290 nan 0.000 0.410 169 A N 0.291 123.133 122.820 0.038 0.000 2.292 169 A HA 0.665 4.985 4.320 0.000 0.000 0.319 169 A C 0.038 177.642 177.584 0.032 0.000 1.206 169 A CA -0.287 51.771 52.037 0.035 0.000 0.835 169 A CB 0.802 19.811 19.000 0.016 0.000 1.164 169 A HN 0.762 nan 8.150 nan 0.000 0.505 170 N N 3.926 122.661 118.700 0.058 0.000 2.427 170 N HA 0.086 4.826 4.740 0.000 0.000 0.269 170 N C -1.374 174.142 175.510 0.009 0.000 1.235 170 N CA -1.709 51.389 53.050 0.080 0.000 0.934 170 N CB 1.053 39.623 38.487 0.138 0.000 1.121 170 N HN 0.376 nan 8.380 nan 0.000 0.480 171 P HA -0.117 nan 4.420 nan 0.000 0.223 171 P C 0.704 177.764 177.300 -0.400 0.000 1.144 171 P CA 1.197 64.108 63.100 -0.315 0.000 0.783 171 P CB 0.003 31.403 31.700 -0.499 0.000 0.771 172 F N -1.083 118.880 119.950 0.022 0.000 2.698 172 F HA 0.058 4.585 4.527 0.000 0.000 0.295 172 F C 2.483 178.310 175.800 0.043 0.000 1.124 172 F CA 0.076 58.097 58.000 0.034 0.000 1.426 172 F CB -0.512 38.511 39.000 0.038 0.000 1.120 172 F HN -0.245 nan 8.300 nan 0.000 0.583 173 I N 0.154 120.832 120.570 0.181 0.000 2.163 173 I HA -0.225 3.945 4.170 0.000 0.000 0.240 173 I C 2.315 178.495 176.117 0.104 0.000 1.081 173 I CA 1.459 62.846 61.300 0.144 0.000 1.353 173 I CB -1.616 36.458 38.000 0.123 0.000 1.054 173 I HN 0.106 nan 8.210 nan 0.000 0.407 174 T N 2.807 117.397 114.554 0.059 0.000 2.624 174 T HA -0.156 4.194 4.350 0.000 0.000 0.266 174 T C -0.321 174.402 174.700 0.040 0.000 1.050 174 T CA 2.342 64.462 62.100 0.033 0.000 1.163 174 T CB -1.759 67.109 68.868 -0.001 0.000 0.861 174 T HN 0.332 nan 8.240 nan 0.000 0.443 175 P HA -0.002 nan 4.420 nan 0.000 0.218 175 P C 1.642 178.987 177.300 0.075 0.000 1.149 175 P CA 1.048 64.179 63.100 0.053 0.000 0.817 175 P CB -0.275 31.460 31.700 0.057 0.000 0.785 176 L N -1.140 120.144 121.223 0.101 0.000 2.044 176 L HA -0.085 4.255 4.340 0.000 0.000 0.205 176 L C 2.746 179.713 176.870 0.161 0.000 1.075 176 L CA 1.113 56.032 54.840 0.132 0.000 0.747 176 L CB -0.969 41.183 42.059 0.156 0.000 0.903 176 L HN -0.122 nan 8.230 nan 0.000 0.435 177 I N 0.608 121.256 120.570 0.129 0.000 2.163 177 I HA -0.231 3.939 4.170 0.000 0.000 0.240 177 I C 2.958 179.021 176.117 -0.090 0.000 1.081 177 I CA 1.927 63.269 61.300 0.070 0.000 1.353 177 I CB -1.185 36.871 38.000 0.093 0.000 1.054 177 I HN 0.351 nan 8.210 nan 0.000 0.407 178 S N 0.307 115.982 115.700 -0.042 0.000 2.368 178 S HA -0.150 4.321 4.470 0.000 0.000 0.225 178 S C 2.174 176.744 174.600 -0.049 0.000 1.030 178 S CA 1.617 59.772 58.200 -0.075 0.000 0.999 178 S CB -0.728 62.454 63.200 -0.031 0.000 0.844 178 S HN 0.354 nan 8.310 nan 0.000 0.459 179 S N 2.450 118.187 115.700 0.061 0.000 2.368 179 S HA 0.104 4.574 4.470 0.000 0.000 0.225 179 S C 2.372 177.126 174.600 0.256 0.000 1.030 179 S CA 1.065 59.380 58.200 0.192 0.000 0.999 179 S CB -0.886 62.485 63.200 0.285 0.000 0.844 179 S HN 0.793 nan 8.310 nan 0.000 0.459 180 A N 2.153 125.146 122.820 0.288 0.000 1.898 180 A HA -0.151 4.169 4.320 0.000 0.000 0.216 180 A C 1.919 179.409 177.584 -0.155 0.000 1.181 180 A CA 1.935 54.099 52.037 0.211 0.000 0.620 180 A CB -0.945 18.290 19.000 0.391 0.000 0.819 180 A HN 0.531 nan 8.150 nan 0.000 0.442 181 N N -0.118 118.222 118.700 -0.599 0.000 2.166 181 N HA -0.147 4.593 4.740 0.000 0.000 0.186 181 N C 1.887 177.211 175.510 -0.310 0.000 1.019 181 N CA 1.870 54.432 53.050 -0.813 0.000 0.856 181 N CB -0.260 37.733 38.487 -0.823 0.000 0.993 181 N HN 0.359 nan 8.380 nan 0.000 0.426 182 S N -0.660 114.901 115.700 -0.232 0.000 2.383 182 S HA -0.014 4.456 4.470 0.000 0.000 0.227 182 S C 1.842 176.293 174.600 -0.249 0.000 1.026 182 S CA 0.786 58.880 58.200 -0.176 0.000 0.981 182 S CB -0.250 62.882 63.200 -0.113 0.000 0.818 182 S HN 0.189 nan 8.310 nan 0.000 0.472 183 K N 0.160 120.317 120.400 -0.405 0.000 2.044 183 K HA 0.065 4.385 4.320 0.000 0.000 0.204 183 K C -0.213 175.878 176.600 -0.850 0.000 1.049 183 K CA 0.991 56.812 56.287 -0.777 0.000 0.945 183 K CB -0.146 31.510 32.500 -1.406 0.000 0.724 183 K HN 0.545 nan 8.250 nan 0.000 0.440 184 Y N 0.169 120.363 120.300 -0.177 0.000 2.638 184 Y HA 0.262 4.812 4.550 0.000 0.000 0.367 184 Y C -1.925 174.030 175.900 0.091 0.000 1.001 184 Y CA -2.133 55.938 58.100 -0.049 0.000 1.133 184 Y CB 1.254 39.681 38.460 -0.054 0.000 1.199 184 Y HN 0.084 nan 8.280 nan 0.000 0.642 185 P HA -0.234 nan 4.420 nan 0.000 0.216 185 P C 1.210 178.629 177.300 0.199 0.000 1.157 185 P CA 1.996 65.171 63.100 0.125 0.000 0.880 185 P CB 0.272 31.992 31.700 0.033 0.000 0.791 186 R N -1.634 118.958 120.500 0.154 0.000 2.189 186 R HA -0.001 4.339 4.340 0.000 0.000 0.223 186 R C 1.828 178.214 176.300 0.144 0.000 1.092 186 R CA 1.031 57.208 56.100 0.129 0.000 0.989 186 R CB -0.890 29.463 30.300 0.089 0.000 0.876 186 R HN 0.221 nan 8.270 nan 0.000 0.457 187 M N -0.209 119.499 119.600 0.179 0.000 2.618 187 M HA 0.089 4.570 4.480 0.000 0.000 0.240 187 M C 0.146 176.423 176.300 -0.037 0.000 1.123 187 M CA 1.053 56.391 55.300 0.064 0.000 1.060 187 M CB 0.281 32.846 32.600 -0.057 0.000 1.535 187 M HN -0.034 nan 8.290 nan 0.000 0.507 188 F N -2.094 117.928 119.950 0.121 0.000 2.724 188 F HA 0.320 4.847 4.527 0.000 0.000 0.310 188 F C 1.306 177.173 175.800 0.111 0.000 1.107 188 F CA -0.207 57.879 58.000 0.143 0.000 1.218 188 F CB -0.257 38.802 39.000 0.098 0.000 1.042 188 F HN -0.032 nan 8.300 nan 0.000 0.540 189 I N -0.061 120.637 120.570 0.213 0.000 2.179 189 I HA -0.259 3.911 4.170 0.000 0.000 0.242 189 I C 1.119 177.309 176.117 0.122 0.000 1.088 189 I CA 0.973 62.360 61.300 0.145 0.000 1.357 189 I CB -0.293 37.767 38.000 0.100 0.000 1.051 189 I HN 0.122 nan 8.210 nan 0.000 0.409 190 N N 1.295 120.059 118.700 0.107 0.000 2.497 190 N HA -0.012 4.728 4.740 0.000 0.000 0.271 190 N C 0.787 176.367 175.510 0.117 0.000 1.142 190 N CA 0.153 53.259 53.050 0.092 0.000 0.965 190 N CB 0.843 39.370 38.487 0.065 0.000 1.077 190 N HN 0.115 nan 8.380 nan 0.000 0.462 191 Q N 1.214 121.079 119.800 0.108 0.000 2.181 191 Q HA -0.266 4.074 4.340 0.000 0.000 0.205 191 Q C 1.215 177.274 176.000 0.098 0.000 0.980 191 Q CA 1.320 57.185 55.803 0.104 0.000 0.862 191 Q CB -0.355 28.431 28.738 0.080 0.000 0.905 191 Q HN 0.736 nan 8.270 nan 0.000 0.429 192 H N 1.136 120.207 119.070 0.001 0.000 2.353 192 H HA -0.109 4.447 4.556 0.000 0.000 0.300 192 H C 1.753 177.037 175.328 -0.075 0.000 1.090 192 H CA 1.679 57.707 56.048 -0.034 0.000 1.327 192 H CB 0.285 30.020 29.762 -0.046 0.000 1.383 192 H HN 0.332 nan 8.280 nan 0.000 0.508 193 Q N 0.107 119.979 119.800 0.120 0.000 2.079 193 Q HA -0.137 4.204 4.340 0.000 0.000 0.200 193 Q C 2.595 178.578 176.000 -0.027 0.000 0.974 193 Q CA 1.255 57.038 55.803 -0.035 0.000 0.840 193 Q CB 0.131 28.883 28.738 0.024 0.000 0.898 193 Q HN 0.614 nan 8.270 nan 0.000 0.430 194 Q N -0.049 119.819 119.800 0.114 0.000 2.030 194 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 194 Q C 2.137 178.239 176.000 0.171 0.000 0.986 194 Q CA 1.525 57.483 55.803 0.258 0.000 0.843 194 Q CB -0.271 28.624 28.738 0.261 0.000 0.904 194 Q HN 0.381 nan 8.270 nan 0.000 0.420 195 A N 0.359 123.207 122.820 0.047 0.000 1.908 195 A HA -0.253 4.067 4.320 0.000 0.000 0.218 195 A C 2.190 179.739 177.584 -0.059 0.000 1.181 195 A CA 1.949 53.981 52.037 -0.008 0.000 0.627 195 A CB -0.929 18.024 19.000 -0.078 0.000 0.818 195 A HN 0.354 nan 8.150 nan 0.000 0.445 196 S N -1.402 114.176 115.700 -0.204 0.000 2.368 196 S HA -0.130 4.340 4.470 0.000 0.000 0.225 196 S C 1.726 176.215 174.600 -0.186 0.000 1.030 196 S CA 1.525 59.551 58.200 -0.290 0.000 0.999 196 S CB -0.540 62.360 63.200 -0.500 0.000 0.844 196 S HN 0.529 nan 8.310 nan 0.000 0.459 197 F N 1.239 121.189 119.950 0.000 0.000 2.325 197 F HA 0.138 4.665 4.527 0.000 0.000 0.299 197 F C 2.418 178.346 175.800 0.215 0.000 1.090 197 F CA 0.962 59.019 58.000 0.095 0.000 1.392 197 F CB -0.052 38.946 39.000 -0.003 0.000 1.053 197 F HN 0.186 nan 8.300 nan 0.000 0.521 198 K N 0.508 121.106 120.400 0.331 0.000 2.155 198 K HA -0.124 4.196 4.320 0.000 0.000 0.203 198 K C 1.966 178.675 176.600 0.181 0.000 1.052 198 K CA 0.856 57.296 56.287 0.255 0.000 0.948 198 K CB 0.036 32.651 32.500 0.191 0.000 0.728 198 K HN 0.101 nan 8.250 nan 0.000 0.448 199 I N 0.781 121.431 120.570 0.134 0.000 2.179 199 I HA -0.268 3.902 4.170 0.000 0.000 0.242 199 I C 2.215 178.407 176.117 0.125 0.000 1.088 199 I CA 1.346 62.700 61.300 0.089 0.000 1.357 199 I CB -1.221 36.800 38.000 0.036 0.000 1.051 199 I HN 0.220 nan 8.210 nan 0.000 0.409 200 Y N 2.099 122.441 120.300 0.070 0.000 2.128 200 Y HA -0.257 4.293 4.550 0.000 0.000 0.284 200 Y C 2.636 178.607 175.900 0.118 0.000 1.154 200 Y CA 1.978 60.134 58.100 0.094 0.000 1.149 200 Y CB -0.454 38.092 38.460 0.142 0.000 0.976 200 Y HN 0.131 nan 8.280 nan 0.000 0.505 201 A N 0.080 123.011 122.820 0.186 0.000 1.892 201 A HA -0.292 4.028 4.320 0.000 0.000 0.218 201 A C 2.198 179.785 177.584 0.005 0.000 1.188 201 A CA 2.104 54.201 52.037 0.099 0.000 0.631 201 A CB -1.037 18.090 19.000 0.212 0.000 0.822 201 A HN 0.644 nan 8.150 nan 0.000 0.447 202 E N -0.648 119.579 120.200 0.045 0.000 2.058 202 E HA -0.249 4.101 4.350 0.000 0.000 0.194 202 E C 2.152 178.733 176.600 -0.031 0.000 0.997 202 E CA 1.679 58.097 56.400 0.031 0.000 0.801 202 E CB -0.105 29.626 29.700 0.051 0.000 0.746 202 E HN 0.636 nan 8.360 nan 0.000 0.450 203 K N 0.638 120.989 120.400 -0.082 0.000 2.026 203 K HA -0.156 4.164 4.320 0.000 0.000 0.208 203 K C 2.292 178.792 176.600 -0.168 0.000 1.048 203 K CA 1.677 57.894 56.287 -0.118 0.000 0.929 203 K CB -0.268 32.157 32.500 -0.124 0.000 0.713 203 K HN 0.277 nan 8.250 nan 0.000 0.439 204 I N -1.718 118.680 120.570 -0.287 0.000 2.493 204 I HA -0.153 4.017 4.170 0.000 0.000 0.254 204 I C 1.900 177.939 176.117 -0.130 0.000 1.160 204 I CA 1.012 62.169 61.300 -0.238 0.000 1.445 204 I CB -0.300 37.502 38.000 -0.328 0.000 1.086 204 I HN 0.062 nan 8.210 nan 0.000 0.433 205 I N 0.687 121.196 120.570 -0.101 0.000 2.202 205 I HA -0.207 3.963 4.170 0.000 0.000 0.242 205 I C 2.704 178.762 176.117 -0.097 0.000 1.091 205 I CA 1.205 62.452 61.300 -0.087 0.000 1.368 205 I CB -0.283 37.699 38.000 -0.031 0.000 1.058 205 I HN 0.214 nan 8.210 nan 0.000 0.410 206 M N 0.018 119.576 119.600 -0.070 0.000 2.080 206 M HA -0.196 4.284 4.480 0.000 0.000 0.260 206 M C 2.434 178.699 176.300 -0.058 0.000 1.068 206 M CA 2.008 57.272 55.300 -0.059 0.000 1.109 206 M CB -1.600 30.970 32.600 -0.051 0.000 1.342 206 M HN 0.236 nan 8.290 nan 0.000 0.405 207 T N 0.093 114.609 114.554 -0.062 0.000 2.746 207 T HA -0.133 4.217 4.350 0.000 0.000 0.267 207 T C 1.864 176.541 174.700 -0.038 0.000 1.039 207 T CA 1.131 63.203 62.100 -0.047 0.000 1.142 207 T CB -0.131 68.706 68.868 -0.053 0.000 0.866 207 T HN 0.286 nan 8.240 nan 0.000 0.444 208 E N 0.675 120.842 120.200 -0.056 0.000 2.058 208 E HA -0.087 4.263 4.350 0.000 0.000 0.194 208 E C 2.240 178.814 176.600 -0.043 0.000 0.997 208 E CA 0.931 57.299 56.400 -0.054 0.000 0.801 208 E CB -0.252 29.401 29.700 -0.079 0.000 0.746 208 E HN 0.306 nan 8.360 nan 0.000 0.450 209 V N 0.859 120.741 119.914 -0.053 0.000 3.129 209 V HA -0.045 4.075 4.120 0.000 0.000 0.259 209 V C 2.314 178.491 176.094 0.138 0.000 1.116 209 V CA 0.898 63.203 62.300 0.007 0.000 1.127 209 V CB -0.467 31.343 31.823 -0.022 0.000 0.742 209 V HN 0.201 nan 8.190 nan 0.000 0.474 210 A N 1.274 124.143 122.820 0.082 0.000 1.896 210 A HA -0.223 4.097 4.320 0.000 0.000 0.220 210 A C 0.543 178.233 177.584 0.176 0.000 1.206 210 A CA 2.513 54.610 52.037 0.101 0.000 0.647 210 A CB -1.991 17.019 19.000 0.017 0.000 0.828 210 A HN 0.526 nan 8.150 nan 0.000 0.455 211 P HA -0.112 nan 4.420 nan 0.000 0.219 211 P C 1.019 178.372 177.300 0.089 0.000 1.146 211 P CA 0.725 63.874 63.100 0.083 0.000 0.808 211 P CB -0.112 31.612 31.700 0.041 0.000 0.779 212 L N -2.912 118.368 121.223 0.096 0.000 2.353 212 L HA -0.086 4.254 4.340 0.000 0.000 0.220 212 L C 1.573 178.362 176.870 -0.134 0.000 1.133 212 L CA 1.559 56.381 54.840 -0.030 0.000 0.798 212 L CB -1.254 40.747 42.059 -0.097 0.000 0.922 212 L HN -0.039 nan 8.230 nan 0.000 0.445 213 F N -1.554 118.389 119.950 -0.012 0.000 2.727 213 F HA 0.163 4.690 4.527 0.000 0.000 0.302 213 F C 1.023 176.819 175.800 -0.008 0.000 1.097 213 F CA -0.701 57.292 58.000 -0.012 0.000 1.330 213 F CB -0.459 38.534 39.000 -0.012 0.000 1.084 213 F HN -0.021 nan 8.300 nan 0.000 0.578 214 N N 1.585 120.362 118.700 0.128 0.000 2.492 214 N HA -0.032 4.708 4.740 0.000 0.000 0.262 214 N C 0.449 175.984 175.510 0.042 0.000 1.202 214 N CA 0.446 53.542 53.050 0.076 0.000 0.926 214 N CB 0.098 38.614 38.487 0.049 0.000 1.078 214 N HN 0.250 nan 8.380 nan 0.000 0.454 215 E N -1.270 118.953 120.200 0.038 0.000 2.360 215 E HA -0.231 4.119 4.350 0.000 0.000 0.238 215 E C -0.604 176.002 176.600 0.010 0.000 1.186 215 E CA 0.345 56.757 56.400 0.020 0.000 0.719 215 E CB -1.457 28.248 29.700 0.009 0.000 1.236 215 E HN 0.714 nan 8.360 nan 0.000 0.386 216 C N -3.792 115.522 119.300 0.022 0.000 2.898 216 C HA 0.814 5.274 4.460 0.000 0.000 0.304 216 C C 1.880 176.886 174.990 0.026 0.000 1.237 216 C CA -0.068 58.952 59.018 0.002 0.000 1.529 216 C CB 1.767 29.480 27.740 -0.044 0.000 2.021 216 C HN 0.302 nan 8.230 nan 0.000 0.474 217 A N 2.586 125.411 122.820 0.008 0.000 1.972 217 A HA 0.000 4.320 4.320 0.000 0.000 0.219 217 A C 1.258 178.859 177.584 0.028 0.000 1.169 217 A CA 1.217 53.261 52.037 0.013 0.000 0.635 217 A CB -0.510 18.488 19.000 -0.004 0.000 0.810 217 A HN 0.985 nan 8.150 nan 0.000 0.446 218 M N 1.803 121.425 119.600 0.036 0.000 2.252 218 M HA 0.133 4.613 4.480 0.000 0.000 0.348 218 M C -2.107 174.286 176.300 0.154 0.000 1.334 218 M CA -1.775 53.566 55.300 0.069 0.000 1.071 218 M CB 0.687 33.331 32.600 0.073 0.000 1.763 218 M HN 0.084 nan 8.290 nan 0.000 0.452 219 P HA 0.074 nan 4.420 nan 0.000 0.271 219 P C -0.730 176.570 177.300 -0.000 0.000 1.218 219 P CA -0.257 62.881 63.100 0.063 0.000 0.780 219 P CB 0.208 31.942 31.700 0.057 0.000 0.901 220 T N -0.197 114.305 114.554 -0.086 0.000 2.856 220 T HA 0.125 4.475 4.350 0.000 0.000 0.306 220 T C -1.742 172.697 174.700 -0.436 0.000 1.062 220 T CA -1.196 60.652 62.100 -0.419 0.000 1.083 220 T CB -0.409 68.335 68.868 -0.206 0.000 0.984 220 T HN 0.199 nan 8.240 nan 0.000 0.542 221 P HA -0.170 nan 4.420 nan 0.000 0.216 221 P C 1.803 179.050 177.300 -0.088 0.000 1.153 221 P CA 1.299 64.220 63.100 -0.298 0.000 0.858 221 P CB 0.003 31.516 31.700 -0.313 0.000 0.789 222 Q N -0.310 119.423 119.800 -0.112 0.000 2.084 222 Q HA -0.259 4.081 4.340 0.000 0.000 0.202 222 Q C 2.192 178.187 176.000 -0.008 0.000 0.978 222 Q CA 1.684 57.458 55.803 -0.047 0.000 0.844 222 Q CB -0.373 28.335 28.738 -0.050 0.000 0.898 222 Q HN 0.271 nan 8.270 nan 0.000 0.426 223 Q N -0.556 119.245 119.800 0.000 0.000 2.046 223 Q HA -0.154 4.186 4.340 0.000 0.000 0.200 223 Q C 1.844 177.912 176.000 0.113 0.000 0.975 223 Q CA 1.573 57.403 55.803 0.045 0.000 0.836 223 Q CB -0.211 28.554 28.738 0.044 0.000 0.896 223 Q HN 0.366 nan 8.270 nan 0.000 0.428 224 F N 1.609 121.534 119.950 -0.043 0.000 2.171 224 F HA -0.215 4.312 4.527 0.000 0.000 0.300 224 F C 2.311 178.119 175.800 0.014 0.000 1.090 224 F CA 1.530 59.526 58.000 -0.005 0.000 1.293 224 F CB -0.192 38.803 39.000 -0.009 0.000 1.013 224 F HN 0.089 nan 8.300 nan 0.000 0.486 225 Q N -0.265 119.535 119.800 0.000 0.000 2.079 225 Q HA -0.170 4.170 4.340 0.000 0.000 0.200 225 Q C 2.261 178.212 176.000 -0.081 0.000 0.974 225 Q CA 1.186 56.939 55.803 -0.084 0.000 0.840 225 Q CB -0.333 28.390 28.738 -0.025 0.000 0.898 225 Q HN 0.349 nan 8.270 nan 0.000 0.430 226 L N 0.975 122.177 121.223 -0.035 0.000 2.046 226 L HA -0.169 4.171 4.340 0.000 0.000 0.208 226 L C 2.279 179.132 176.870 -0.028 0.000 1.077 226 L CA 1.423 56.250 54.840 -0.022 0.000 0.747 226 L CB -0.984 41.074 42.059 -0.003 0.000 0.896 226 L HN 0.320 nan 8.230 nan 0.000 0.432 227 I N -0.638 119.913 120.570 -0.032 0.000 2.163 227 I HA -0.368 3.802 4.170 0.000 0.000 0.243 227 I C 2.446 178.526 176.117 -0.063 0.000 1.085 227 I CA 1.155 62.440 61.300 -0.025 0.000 1.347 227 I CB -0.219 37.792 38.000 0.019 0.000 1.044 227 I HN 0.218 nan 8.210 nan 0.000 0.408 228 L N 0.053 121.169 121.223 -0.179 0.000 2.093 228 L HA -0.197 4.143 4.340 0.000 0.000 0.208 228 L C 2.521 179.388 176.870 -0.004 0.000 1.085 228 L CA 1.306 56.062 54.840 -0.140 0.000 0.755 228 L CB -0.629 41.252 42.059 -0.297 0.000 0.904 228 L HN 0.316 nan 8.230 nan 0.000 0.435 229 E N 0.518 120.701 120.200 -0.028 0.000 2.072 229 E HA -0.204 4.146 4.350 0.000 0.000 0.191 229 E C 1.919 178.533 176.600 0.023 0.000 0.985 229 E CA 1.115 57.514 56.400 -0.002 0.000 0.801 229 E CB 0.190 29.878 29.700 -0.020 0.000 0.750 229 E HN 0.412 nan 8.360 nan 0.000 0.452 230 N N 0.460 119.172 118.700 0.020 0.000 2.188 230 N HA -0.123 4.617 4.740 0.000 0.000 0.184 230 N C 1.854 177.404 175.510 0.067 0.000 1.018 230 N CA 0.935 54.002 53.050 0.028 0.000 0.858 230 N CB -0.136 38.362 38.487 0.018 0.000 0.989 230 N HN 0.285 nan 8.380 nan 0.000 0.426 231 I N 0.826 121.466 120.570 0.116 0.000 2.202 231 I HA -0.200 3.970 4.170 0.000 0.000 0.242 231 I C 2.279 178.616 176.117 0.367 0.000 1.091 231 I CA 0.870 62.311 61.300 0.235 0.000 1.368 231 I CB -0.333 37.817 38.000 0.250 0.000 1.058 231 I HN 0.053 nan 8.210 nan 0.000 0.410 232 A N 1.127 124.130 122.820 0.305 0.000 1.883 232 A HA -0.230 4.090 4.320 0.000 0.000 0.217 232 A C 2.010 179.617 177.584 0.039 0.000 1.186 232 A CA 1.980 54.100 52.037 0.137 0.000 0.624 232 A CB -0.727 18.272 19.000 -0.001 0.000 0.822 232 A HN 0.419 nan 8.150 nan 0.000 0.444 233 N N -0.321 118.396 118.700 0.028 0.000 2.453 233 N HA -0.130 4.610 4.740 0.000 0.000 0.183 233 N C 1.591 177.091 175.510 -0.016 0.000 1.041 233 N CA 1.338 54.383 53.050 -0.009 0.000 0.900 233 N CB -0.266 38.213 38.487 -0.014 0.000 0.961 233 N HN 0.739 nan 8.380 nan 0.000 0.443 234 K N 0.088 120.481 120.400 -0.012 0.000 2.062 234 K HA -0.103 4.217 4.320 0.000 0.000 0.205 234 K C 1.178 177.656 176.600 -0.204 0.000 1.051 234 K CA 1.033 57.238 56.287 -0.137 0.000 0.941 234 K CB -0.078 32.288 32.500 -0.225 0.000 0.719 234 K HN 0.133 nan 8.250 nan 0.000 0.440 235 Y N 0.472 120.770 120.300 -0.003 0.000 2.519 235 Y HA 0.063 4.613 4.550 0.000 0.000 0.287 235 Y C 1.865 177.721 175.900 -0.074 0.000 1.128 235 Y CA 0.393 58.481 58.100 -0.020 0.000 1.282 235 Y CB 0.137 38.603 38.460 0.009 0.000 1.027 235 Y HN 0.007 nan 8.280 nan 0.000 0.551 236 I N -0.463 120.122 120.570 0.024 0.000 2.339 236 I HA -0.200 3.970 4.170 0.000 0.000 0.245 236 I C 1.381 177.483 176.117 -0.025 0.000 1.096 236 I CA 1.120 62.401 61.300 -0.031 0.000 1.408 236 I CB -0.252 37.706 38.000 -0.070 0.000 1.092 236 I HN 0.148 nan 8.210 nan 0.000 0.423 237 Q N 0.799 120.581 119.800 -0.031 0.000 2.282 237 Q HA 0.096 4.436 4.340 0.000 0.000 0.205 237 Q C -0.011 175.969 176.000 -0.034 0.000 0.915 237 Q CA 0.089 55.873 55.803 -0.032 0.000 0.949 237 Q CB -0.246 28.472 28.738 -0.035 0.000 1.035 237 Q HN 0.429 nan 8.270 nan 0.000 0.484 238 N N 0.267 118.948 118.700 -0.031 0.000 2.480 238 N HA 0.213 4.953 4.740 0.000 0.000 0.289 238 N C -1.536 173.970 175.510 -0.007 0.000 1.073 238 N CA -0.094 52.936 53.050 -0.033 0.000 0.885 238 N CB 1.402 39.846 38.487 -0.072 0.000 1.421 238 N HN -0.183 nan 8.380 nan 0.000 0.503 239 T N 3.280 117.832 114.554 -0.004 0.000 3.365 239 T HA 0.205 4.555 4.350 0.000 0.000 0.290 239 T C -2.000 172.702 174.700 0.002 0.000 0.941 239 T CA -0.678 61.426 62.100 0.007 0.000 1.522 239 T CB 0.677 69.550 68.868 0.009 0.000 0.865 239 T HN 0.516 nan 8.240 nan 0.000 0.572 240 P HA 0.000 nan 4.420 nan 0.000 0.216 240 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 240 P CB 0.000 31.699 31.700 -0.002 0.000 0.726