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 1ec0_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 101 P HA 0.000 nan 4.420 nan 0.000 0.216 101 P C 0.000 177.311 177.300 0.018 0.000 1.155 101 P CA 0.000 63.119 63.100 0.032 0.000 0.800 101 P CB 0.000 31.721 31.700 0.036 0.000 0.726 102 Q N 0.806 120.621 119.800 0.025 0.000 2.333 102 Q HA 0.664 5.013 4.340 0.014 0.000 0.265 102 Q C -1.152 174.867 176.000 0.032 0.000 0.989 102 Q CA -0.646 55.172 55.803 0.026 0.000 0.842 102 Q CB 1.039 29.797 28.738 0.034 0.000 1.262 102 Q HN 0.387 nan 8.270 nan 0.000 0.451 103 I N 3.972 124.556 120.570 0.023 0.000 2.378 103 I HA 0.292 4.471 4.170 0.014 0.000 0.291 103 I C 0.474 176.606 176.117 0.026 0.000 0.992 103 I CA -0.743 60.573 61.300 0.027 0.000 1.154 103 I CB 1.828 39.833 38.000 0.009 0.000 1.315 103 I HN 0.710 nan 8.210 nan 0.000 0.448 104 T N 3.575 118.165 114.554 0.059 0.000 2.847 104 T HA 0.496 4.855 4.350 0.014 0.000 0.279 104 T C 0.425 175.099 174.700 -0.043 0.000 0.984 104 T CA -0.645 61.480 62.100 0.042 0.000 0.988 104 T CB 1.338 70.350 68.868 0.240 0.000 1.040 104 T HN 0.479 nan 8.240 nan 0.000 0.528 105 L N -0.328 120.748 121.223 -0.246 0.000 2.965 105 L HA 0.333 4.682 4.340 0.014 0.000 0.254 105 L C 0.960 177.655 176.870 -0.292 0.000 1.220 105 L CA -0.574 54.115 54.840 -0.251 0.000 1.023 105 L CB -0.268 41.626 42.059 -0.275 0.000 1.355 105 L HN 0.752 nan 8.230 nan 0.000 0.545 106 W N 0.653 121.946 121.300 -0.011 0.000 2.425 106 W HA -0.022 4.647 4.660 0.014 0.000 0.277 106 W C 1.126 177.638 176.519 -0.011 0.000 1.231 106 W CA 0.330 57.668 57.345 -0.011 0.000 1.248 106 W CB 0.008 29.463 29.460 -0.008 0.000 1.117 106 W HN 0.226 nan 8.180 nan 0.000 0.568 107 Q N -0.634 119.258 119.800 0.155 0.000 2.496 107 Q HA 0.414 4.763 4.340 0.014 0.000 0.286 107 Q C -0.264 175.755 176.000 0.031 0.000 1.103 107 Q CA -1.268 54.587 55.803 0.087 0.000 0.813 107 Q CB 1.643 30.435 28.738 0.089 0.000 1.444 107 Q HN -0.175 nan 8.270 nan 0.000 0.443 108 R N 2.112 122.622 120.500 0.017 0.000 2.570 108 R HA 0.078 4.427 4.340 0.014 0.000 0.277 108 R C -1.935 174.365 176.300 0.000 0.000 1.039 108 R CA -0.995 55.103 56.100 -0.002 0.000 1.065 108 R CB 0.023 30.321 30.300 -0.003 0.000 0.964 108 R HN 0.306 nan 8.270 nan 0.000 0.428 109 P HA 0.044 nan 4.420 nan 0.000 0.237 109 P C -0.724 176.571 177.300 -0.007 0.000 1.788 109 P CA 0.252 63.346 63.100 -0.009 0.000 1.061 109 P CB 0.048 31.735 31.700 -0.022 0.000 1.967 110 L N 2.791 124.014 121.223 -0.000 0.000 2.305 110 L HA 0.446 4.794 4.340 0.014 0.000 0.281 110 L C 0.915 177.786 176.870 0.002 0.000 1.085 110 L CA -0.752 54.087 54.840 -0.001 0.000 0.813 110 L CB 1.466 43.526 42.059 0.002 0.000 1.157 110 L HN 0.101 nan 8.230 nan 0.000 0.436 111 V N -0.594 119.320 119.914 0.000 0.000 3.141 111 V HA 0.617 4.746 4.120 0.014 0.000 0.312 111 V C -0.134 175.962 176.094 0.005 0.000 1.157 111 V CA -0.670 61.632 62.300 0.004 0.000 1.041 111 V CB 1.928 33.752 31.823 0.001 0.000 1.071 111 V HN 0.618 nan 8.190 nan 0.000 0.441 112 T N 3.620 118.180 114.554 0.010 0.000 2.806 112 T HA 0.716 5.074 4.350 0.014 0.000 0.290 112 T C -0.081 174.626 174.700 0.012 0.000 0.966 112 T CA 0.034 62.139 62.100 0.009 0.000 1.060 112 T CB 0.607 69.481 68.868 0.011 0.000 0.927 112 T HN 0.924 nan 8.240 nan 0.000 0.485 113 I N -0.182 120.392 120.570 0.006 0.000 2.846 113 I HA 0.760 4.938 4.170 0.014 0.000 0.307 113 I C -0.667 175.452 176.117 0.003 0.000 1.053 113 I CA -1.224 60.080 61.300 0.008 0.000 1.050 113 I CB 2.193 40.195 38.000 0.002 0.000 1.239 113 I HN 0.351 nan 8.210 nan 0.000 0.439 114 K N 5.254 125.657 120.400 0.005 0.000 2.413 114 K HA 0.706 5.035 4.320 0.014 0.000 0.257 114 K C -1.868 174.729 176.600 -0.006 0.000 0.946 114 K CA -0.688 55.599 56.287 -0.001 0.000 0.823 114 K CB 2.175 34.676 32.500 0.003 0.000 1.109 114 K HN 0.846 nan 8.250 nan 0.000 0.427 115 I N 2.426 122.987 120.570 -0.015 0.000 2.644 115 I HA 0.342 4.520 4.170 0.014 0.000 0.291 115 I C 0.243 176.341 176.117 -0.032 0.000 1.180 115 I CA 0.070 61.355 61.300 -0.024 0.000 1.040 115 I CB 1.878 39.859 38.000 -0.032 0.000 1.255 115 I HN 0.876 nan 8.210 nan 0.000 0.422 116 G N 4.576 113.355 108.800 -0.034 0.000 2.249 116 G HA2 -0.138 3.830 3.960 0.014 0.000 0.273 116 G HA3 -0.138 3.830 3.960 0.014 0.000 0.273 116 G C 1.047 175.932 174.900 -0.025 0.000 1.036 116 G CA 0.514 45.593 45.100 -0.037 0.000 0.824 116 G HN 2.130 nan 8.290 nan 0.000 0.504 117 G N -2.260 106.529 108.800 -0.018 0.000 2.168 117 G HA2 -0.242 3.726 3.960 0.014 0.000 0.263 117 G HA3 -0.242 3.726 3.960 0.014 0.000 0.263 117 G C 0.230 175.122 174.900 -0.013 0.000 0.977 117 G CA 1.244 46.336 45.100 -0.013 0.000 0.659 117 G HN 1.136 nan 8.290 nan 0.000 0.533 118 Q N -0.561 119.229 119.800 -0.017 0.000 2.342 118 Q HA 0.649 4.998 4.340 0.014 0.000 0.267 118 Q C 0.296 176.288 176.000 -0.013 0.000 1.038 118 Q CA -0.647 55.147 55.803 -0.016 0.000 0.832 118 Q CB 1.945 30.670 28.738 -0.021 0.000 1.323 118 Q HN 0.370 nan 8.270 nan 0.000 0.448 119 L N 1.884 123.101 121.223 -0.010 0.000 2.292 119 L HA 0.483 4.832 4.340 0.014 0.000 0.284 119 L C 0.244 177.109 176.870 -0.009 0.000 1.065 119 L CA -0.137 54.699 54.840 -0.006 0.000 0.806 119 L CB 0.710 42.767 42.059 -0.003 0.000 1.175 119 L HN 0.330 nan 8.230 nan 0.000 0.431 120 K N 1.961 122.356 120.400 -0.008 0.000 2.480 120 K HA 0.436 4.764 4.320 0.014 0.000 0.258 120 K C -1.274 175.322 176.600 -0.006 0.000 0.990 120 K CA -0.876 55.406 56.287 -0.010 0.000 0.857 120 K CB 2.796 35.287 32.500 -0.015 0.000 1.384 120 K HN 0.441 nan 8.250 nan 0.000 0.446 121 E N 0.754 120.950 120.200 -0.007 0.000 2.166 121 E HA 0.594 4.953 4.350 0.014 0.000 0.275 121 E C -1.625 174.971 176.600 -0.007 0.000 0.941 121 E CA -0.597 55.801 56.400 -0.005 0.000 0.784 121 E CB 1.516 31.214 29.700 -0.003 0.000 1.115 121 E HN 0.618 nan 8.360 nan 0.000 0.399 122 A N 3.648 126.464 122.820 -0.006 0.000 2.515 122 A HA 0.576 4.905 4.320 0.014 0.000 0.296 122 A C -1.799 175.779 177.584 -0.010 0.000 1.094 122 A CA -0.771 51.261 52.037 -0.009 0.000 0.718 122 A CB 1.315 20.309 19.000 -0.010 0.000 1.307 122 A HN 0.557 nan 8.150 nan 0.000 0.408 123 L N 1.046 122.261 121.223 -0.013 0.000 2.289 123 L HA 0.545 4.893 4.340 0.014 0.000 0.285 123 L C -0.757 176.102 176.870 -0.019 0.000 1.049 123 L CA -0.291 54.540 54.840 -0.016 0.000 0.804 123 L CB 0.876 42.925 42.059 -0.018 0.000 1.195 123 L HN 0.585 nan 8.230 nan 0.000 0.428 124 L N 4.987 126.198 121.223 -0.021 0.000 2.342 124 L HA 0.260 4.608 4.340 0.014 0.000 0.285 124 L C -0.488 176.366 176.870 -0.027 0.000 1.095 124 L CA -0.049 54.776 54.840 -0.025 0.000 0.843 124 L CB 0.266 42.308 42.059 -0.029 0.000 1.201 124 L HN 0.586 nan 8.230 nan 0.000 0.445 125 D N 2.011 122.395 120.400 -0.026 0.000 2.461 125 D HA 0.104 4.752 4.640 0.014 0.000 0.240 125 D C 1.215 177.500 176.300 -0.026 0.000 1.094 125 D CA -0.386 53.597 54.000 -0.028 0.000 0.868 125 D CB 1.504 42.287 40.800 -0.028 0.000 1.062 125 D HN 0.560 nan 8.370 nan 0.000 0.530 126 T N -0.164 114.373 114.554 -0.028 0.000 3.051 126 T HA 0.017 4.376 4.350 0.014 0.000 0.269 126 T C 1.678 176.364 174.700 -0.023 0.000 1.127 126 T CA 0.672 62.759 62.100 -0.023 0.000 1.107 126 T CB 0.074 68.930 68.868 -0.020 0.000 0.898 126 T HN 0.302 nan 8.240 nan 0.000 0.517 127 G N 0.627 109.409 108.800 -0.030 0.000 2.880 127 G HA2 0.487 4.456 3.960 0.014 0.000 0.209 127 G HA3 0.487 4.456 3.960 0.014 0.000 0.209 127 G C 0.475 175.356 174.900 -0.032 0.000 1.157 127 G CA 0.032 45.113 45.100 -0.032 0.000 0.779 127 G HN 0.807 nan 8.290 nan 0.000 0.539 128 A N 0.509 123.312 122.820 -0.028 0.000 2.260 128 A HA 0.523 4.852 4.320 0.014 0.000 0.314 128 A C 0.693 178.267 177.584 -0.016 0.000 1.257 128 A CA -0.479 51.543 52.037 -0.026 0.000 0.871 128 A CB 0.800 19.786 19.000 -0.024 0.000 1.166 128 A HN 0.052 nan 8.150 nan 0.000 0.522 129 D N 1.004 121.395 120.400 -0.014 0.000 2.144 129 D HA -0.045 4.604 4.640 0.014 0.000 0.200 129 D C 0.074 176.376 176.300 0.002 0.000 0.978 129 D CA 1.486 55.484 54.000 -0.004 0.000 0.833 129 D CB 0.281 41.081 40.800 0.000 0.000 0.961 129 D HN 0.633 nan 8.370 nan 0.000 0.470 130 D N -0.580 119.822 120.400 0.003 0.000 2.467 130 D HA 0.280 4.928 4.640 0.014 0.000 0.245 130 D C -0.350 175.954 176.300 0.007 0.000 1.038 130 D CA -0.343 53.663 54.000 0.011 0.000 1.038 130 D CB 1.439 42.252 40.800 0.020 0.000 1.278 130 D HN -0.271 nan 8.370 nan 0.000 0.564 131 T N 0.525 115.088 114.554 0.015 0.000 2.771 131 T HA 0.495 4.854 4.350 0.014 0.000 0.281 131 T C -0.293 174.417 174.700 0.017 0.000 0.982 131 T CA -0.501 61.606 62.100 0.012 0.000 0.978 131 T CB 0.988 69.864 68.868 0.014 0.000 0.930 131 T HN 0.051 nan 8.240 nan 0.000 0.447 132 V N 5.175 125.093 119.914 0.006 0.000 2.638 132 V HA 0.545 4.673 4.120 0.014 0.000 0.306 132 V C -0.468 175.624 176.094 -0.004 0.000 1.052 132 V CA -0.900 61.404 62.300 0.007 0.000 0.885 132 V CB 1.735 33.558 31.823 0.001 0.000 0.999 132 V HN 0.727 nan 8.190 nan 0.000 0.424 133 L N 2.524 123.744 121.223 -0.006 0.000 2.319 133 L HA 0.618 4.966 4.340 0.014 0.000 0.267 133 L C 0.309 177.165 176.870 -0.025 0.000 1.011 133 L CA -0.852 53.977 54.840 -0.019 0.000 0.818 133 L CB 2.143 44.186 42.059 -0.028 0.000 1.316 133 L HN 0.600 nan 8.230 nan 0.000 0.432 134 E N 0.488 120.671 120.200 -0.028 0.000 2.422 134 E HA -0.005 4.353 4.350 0.014 0.000 0.260 134 E C -0.428 176.148 176.600 -0.040 0.000 1.108 134 E CA -0.295 56.087 56.400 -0.030 0.000 0.943 134 E CB 0.478 30.162 29.700 -0.026 0.000 0.961 134 E HN 0.330 nan 8.360 nan 0.000 0.443 135 E N 2.406 122.580 120.200 -0.042 0.000 2.900 135 E HA -0.097 4.261 4.350 0.014 0.000 0.259 135 E C -0.694 175.871 176.600 -0.057 0.000 0.918 135 E CA 1.048 57.416 56.400 -0.053 0.000 0.960 135 E CB -0.009 29.663 29.700 -0.046 0.000 0.908 135 E HN 0.453 nan 8.360 nan 0.000 0.511 136 M N 0.943 120.498 119.600 -0.076 0.000 2.895 136 M HA 0.428 4.917 4.480 0.014 0.000 0.271 136 M C -1.243 174.988 176.300 -0.116 0.000 1.174 136 M CA -0.855 54.394 55.300 -0.085 0.000 0.816 136 M CB 1.460 34.006 32.600 -0.089 0.000 1.647 136 M HN 0.101 nan 8.290 nan 0.000 0.506 137 S N 1.737 117.371 115.700 -0.109 0.000 2.457 137 S HA 0.792 5.271 4.470 0.014 0.000 0.289 137 S C -0.725 173.757 174.600 -0.196 0.000 1.163 137 S CA -0.706 57.422 58.200 -0.119 0.000 1.078 137 S CB 0.605 63.769 63.200 -0.060 0.000 0.987 137 S HN 0.489 nan 8.310 nan 0.000 0.482 138 L N 4.125 125.153 121.223 -0.326 0.000 2.354 138 L HA 0.591 4.940 4.340 0.014 0.000 0.264 138 L C -2.083 174.657 176.870 -0.217 0.000 1.008 138 L CA -2.241 52.337 54.840 -0.438 0.000 0.819 138 L CB 2.059 43.512 42.059 -1.010 0.000 1.339 138 L HN 0.421 nan 8.230 nan 0.000 0.420 139 P HA 0.366 nan 4.420 nan 0.000 0.274 139 P C 0.009 177.424 177.300 0.191 0.000 1.231 139 P CA 0.284 63.418 63.100 0.056 0.000 0.790 139 P CB 1.301 33.020 31.700 0.031 0.000 0.951 140 G N 1.424 110.340 108.800 0.193 0.000 2.698 140 G HA2 -0.157 3.812 3.960 0.014 0.000 0.225 140 G HA3 -0.157 3.812 3.960 0.014 0.000 0.225 140 G C -0.721 174.339 174.900 0.265 0.000 1.345 140 G CA -0.755 44.469 45.100 0.207 0.000 0.871 140 G HN 0.744 nan 8.290 nan 0.000 0.540 141 R N -0.244 120.347 120.500 0.151 0.000 2.528 141 R HA 0.593 4.941 4.340 0.014 0.000 0.271 141 R C 0.398 176.700 176.300 0.003 0.000 1.056 141 R CA -0.013 56.117 56.100 0.049 0.000 1.117 141 R CB 0.877 31.140 30.300 -0.062 0.000 1.085 141 R HN 0.720 nan 8.270 nan 0.000 0.530 142 W N 0.615 121.749 121.300 -0.276 0.000 2.820 142 W HA 0.582 5.245 4.660 0.006 0.000 0.350 142 W C -1.198 175.162 176.519 -0.265 0.000 1.116 142 W CA -1.040 55.999 57.345 -0.510 0.000 1.146 142 W CB 0.643 29.527 29.460 -0.960 0.000 1.433 142 W HN 0.306 nan 8.180 nan 0.000 0.561 143 K N 1.848 122.252 120.400 0.007 0.000 2.340 143 K HA 0.489 4.818 4.320 0.014 0.000 0.244 143 K C -2.462 174.254 176.600 0.194 0.000 0.973 143 K CA -1.734 54.521 56.287 -0.052 0.000 0.828 143 K CB 2.627 35.105 32.500 -0.038 0.000 1.226 143 K HN 0.094 nan 8.250 nan 0.000 0.437 144 P HA 0.221 nan 4.420 nan 0.000 0.282 144 P C -1.430 175.949 177.300 0.132 0.000 1.249 144 P CA -0.361 62.873 63.100 0.225 0.000 0.806 144 P CB 1.214 32.999 31.700 0.142 0.000 0.984 145 K N 2.135 122.615 120.400 0.133 0.000 2.546 145 K HA 0.513 4.841 4.320 0.014 0.000 0.264 145 K C -1.203 175.459 176.600 0.103 0.000 0.937 145 K CA -0.677 55.669 56.287 0.098 0.000 0.833 145 K CB 1.724 34.276 32.500 0.087 0.000 1.378 145 K HN 0.368 nan 8.250 nan 0.000 0.432 146 M N 5.537 125.206 119.600 0.114 0.000 2.243 146 M HA 0.433 4.921 4.480 0.014 0.000 0.324 146 M C -0.529 175.906 176.300 0.224 0.000 1.031 146 M CA -0.802 54.599 55.300 0.168 0.000 0.949 146 M CB 1.234 33.923 32.600 0.148 0.000 1.615 146 M HN 0.589 nan 8.290 nan 0.000 0.430 147 I N -0.199 120.491 120.570 0.200 0.000 2.509 147 I HA 0.899 5.077 4.170 0.014 0.000 0.293 147 I C 0.017 176.078 176.117 -0.092 0.000 1.020 147 I CA -0.823 60.532 61.300 0.091 0.000 1.088 147 I CB 2.091 40.103 38.000 0.020 0.000 1.267 147 I HN 0.654 nan 8.210 nan 0.000 0.430 148 G N 3.141 111.678 108.800 -0.438 0.000 2.372 148 G HA2 0.678 4.646 3.960 0.014 0.000 0.323 148 G HA3 0.678 4.646 3.960 0.014 0.000 0.323 148 G C -0.345 174.226 174.900 -0.549 0.000 1.152 148 G CA -0.506 43.899 45.100 -1.158 0.000 0.906 148 G HN 1.035 nan 8.290 nan 0.000 0.460 149 G N 0.523 109.062 108.800 -0.435 0.000 3.217 149 G HA2 0.420 4.388 3.960 0.014 0.000 0.213 149 G HA3 0.420 4.388 3.960 0.014 0.000 0.213 149 G C 0.698 175.482 174.900 -0.192 0.000 1.294 149 G CA -0.542 44.417 45.100 -0.234 0.000 0.987 149 G HN 0.476 nan 8.290 nan 0.000 0.584 150 I N 0.510 121.009 120.570 -0.118 0.000 2.286 150 I HA 0.062 4.240 4.170 0.014 0.000 0.248 150 I C 2.372 178.448 176.117 -0.067 0.000 1.115 150 I CA 1.974 63.225 61.300 -0.082 0.000 1.392 150 I CB -0.039 37.926 38.000 -0.058 0.000 1.065 150 I HN 0.443 nan 8.210 nan 0.000 0.418 151 G N -0.961 107.800 108.800 -0.064 0.000 3.337 151 G HA2 0.541 4.509 3.960 0.014 0.000 0.246 151 G HA3 0.541 4.509 3.960 0.014 0.000 0.246 151 G C 0.570 175.460 174.900 -0.017 0.000 1.131 151 G CA 0.364 45.444 45.100 -0.033 0.000 0.773 151 G HN 0.764 nan 8.290 nan 0.000 0.544 152 G N -0.656 108.108 108.800 -0.060 0.000 2.298 152 G HA2 0.186 4.154 3.960 0.014 0.000 0.309 152 G HA3 0.186 4.154 3.960 0.014 0.000 0.309 152 G C -1.180 173.660 174.900 -0.099 0.000 1.279 152 G CA -1.090 44.023 45.100 0.023 0.000 1.042 152 G HN 0.164 nan 8.290 nan 0.000 0.480 153 F N 0.621 120.572 119.950 0.002 0.000 2.523 153 F HA 0.855 5.389 4.527 0.011 0.000 0.329 153 F C 0.960 176.762 175.800 0.003 0.000 1.061 153 F CA -0.560 57.442 58.000 0.004 0.000 0.967 153 F CB 1.873 40.877 39.000 0.006 0.000 1.218 153 F HN 0.652 nan 8.300 nan 0.000 0.480 154 I N -1.821 118.859 120.570 0.184 0.000 2.769 154 I HA 0.827 5.006 4.170 0.014 0.000 0.298 154 I C -0.810 175.370 176.117 0.106 0.000 1.128 154 I CA -1.233 60.130 61.300 0.105 0.000 1.031 154 I CB 1.589 39.615 38.000 0.045 0.000 1.235 154 I HN 0.526 nan 8.210 nan 0.000 0.423 155 K N 4.311 124.755 120.400 0.074 0.000 2.201 155 K HA 0.790 5.119 4.320 0.014 0.000 0.278 155 K C -0.509 176.109 176.600 0.030 0.000 1.027 155 K CA -0.078 56.249 56.287 0.067 0.000 0.909 155 K CB 1.140 33.677 32.500 0.063 0.000 1.062 155 K HN 1.028 nan 8.250 nan 0.000 0.465 156 V N -1.519 118.414 119.914 0.032 0.000 3.141 156 V HA 0.722 4.851 4.120 0.014 0.000 0.312 156 V C -0.478 175.591 176.094 -0.041 0.000 1.157 156 V CA -1.476 60.815 62.300 -0.016 0.000 1.041 156 V CB 2.018 33.849 31.823 0.013 0.000 1.071 156 V HN 0.824 nan 8.190 nan 0.000 0.441 157 R N 1.466 121.879 120.500 -0.147 0.000 2.294 157 R HA 0.486 4.835 4.340 0.014 0.000 0.319 157 R C -0.723 175.552 176.300 -0.041 0.000 0.984 157 R CA -0.429 55.518 56.100 -0.254 0.000 0.861 157 R CB 1.822 31.633 30.300 -0.814 0.000 1.104 157 R HN 0.888 nan 8.270 nan 0.000 0.451 158 Q N 3.317 123.138 119.800 0.034 0.000 2.303 158 Q HA 0.239 4.587 4.340 0.014 0.000 0.257 158 Q C -1.472 174.485 176.000 -0.072 0.000 0.941 158 Q CA -0.468 55.362 55.803 0.045 0.000 0.931 158 Q CB 0.811 29.593 28.738 0.073 0.000 1.215 158 Q HN 0.499 nan 8.270 nan 0.000 0.437 159 Y N 2.034 122.402 120.300 0.113 0.000 2.393 159 Y HA 0.360 4.917 4.550 0.011 0.000 0.341 159 Y C -0.218 175.725 175.900 0.071 0.000 0.988 159 Y CA -0.808 57.356 58.100 0.107 0.000 1.078 159 Y CB 1.684 40.192 38.460 0.080 0.000 1.203 159 Y HN 0.575 nan 8.280 nan 0.000 0.453 160 D N 1.539 122.056 120.400 0.196 0.000 2.272 160 D HA 0.173 4.822 4.640 0.014 0.000 0.247 160 D C -0.424 175.942 176.300 0.110 0.000 0.990 160 D CA -0.574 53.500 54.000 0.124 0.000 0.931 160 D CB 1.628 42.475 40.800 0.080 0.000 1.195 160 D HN 0.622 nan 8.370 nan 0.000 0.477 161 Q N 0.207 120.054 119.800 0.078 0.000 2.452 161 Q HA -0.171 4.178 4.340 0.014 0.000 0.318 161 Q C -0.970 175.065 176.000 0.059 0.000 1.386 161 Q CA 0.277 56.115 55.803 0.059 0.000 0.872 161 Q CB -0.631 28.139 28.738 0.052 0.000 1.151 161 Q HN 0.328 nan 8.270 nan 0.000 0.417 162 I N 1.579 122.184 120.570 0.059 0.000 2.353 162 I HA 0.206 4.385 4.170 0.014 0.000 0.293 162 I C 0.357 176.489 176.117 0.024 0.000 0.992 162 I CA -0.725 60.599 61.300 0.039 0.000 1.268 162 I CB 1.090 39.111 38.000 0.034 0.000 1.387 162 I HN 0.267 nan 8.210 nan 0.000 0.478 163 L N 8.393 129.625 121.223 0.014 0.000 2.331 163 L HA 0.496 4.845 4.340 0.014 0.000 0.278 163 L C -0.496 176.377 176.870 0.006 0.000 1.106 163 L CA 0.388 55.235 54.840 0.012 0.000 0.824 163 L CB 0.507 42.571 42.059 0.009 0.000 1.142 163 L HN 0.548 nan 8.230 nan 0.000 0.443 164 I N 4.165 124.742 120.570 0.012 0.000 2.644 164 I HA 0.366 4.545 4.170 0.014 0.000 0.291 164 I C -1.298 174.831 176.117 0.021 0.000 1.180 164 I CA -0.480 60.826 61.300 0.010 0.000 1.040 164 I CB 1.752 39.757 38.000 0.008 0.000 1.255 164 I HN 0.763 nan 8.210 nan 0.000 0.422 165 E N 7.733 127.945 120.200 0.021 0.000 2.156 165 E HA 0.534 4.893 4.350 0.014 0.000 0.279 165 E C -1.444 175.181 176.600 0.042 0.000 0.965 165 E CA -0.669 55.752 56.400 0.036 0.000 0.789 165 E CB 1.392 31.108 29.700 0.026 0.000 1.098 165 E HN 0.561 nan 8.360 nan 0.000 0.397 166 I N 4.597 125.207 120.570 0.066 0.000 2.411 166 I HA 0.182 4.361 4.170 0.014 0.000 0.284 166 I C -0.179 175.997 176.117 0.099 0.000 1.012 166 I CA -0.791 60.541 61.300 0.052 0.000 1.119 166 I CB 1.266 39.277 38.000 0.018 0.000 1.261 166 I HN 0.744 nan 8.210 nan 0.000 0.448 167 C N 5.104 124.454 119.300 0.083 0.000 4.365 167 C HA -0.164 4.305 4.460 0.014 0.000 0.299 167 C C 1.643 176.761 174.990 0.212 0.000 1.409 167 C CA 0.703 59.794 59.018 0.121 0.000 2.007 167 C CB -2.475 25.321 27.740 0.094 0.000 1.264 167 C HN 1.315 nan 8.230 nan 0.000 0.777 168 G N -1.479 107.399 108.800 0.130 0.000 2.199 168 G HA2 -0.246 3.722 3.960 0.014 0.000 0.254 168 G HA3 -0.246 3.722 3.960 0.014 0.000 0.254 168 G C -0.305 174.598 174.900 0.004 0.000 0.982 168 G CA 0.627 45.760 45.100 0.054 0.000 0.632 168 G HN 0.860 nan 8.290 nan 0.000 0.529 169 H N 1.253 120.324 119.070 0.003 0.000 2.604 169 H HA 0.552 5.117 4.556 0.014 0.000 0.306 169 H C 0.517 175.846 175.328 0.003 0.000 1.075 169 H CA -0.114 55.936 56.048 0.003 0.000 1.357 169 H CB 0.869 30.633 29.762 0.004 0.000 1.426 169 H HN 0.220 nan 8.280 nan 0.000 0.470 170 K N 2.223 122.669 120.400 0.076 0.000 2.276 170 K HA 0.628 4.956 4.320 0.014 0.000 0.283 170 K C -0.398 176.236 176.600 0.057 0.000 1.044 170 K CA -0.464 55.854 56.287 0.051 0.000 0.944 170 K CB 1.126 33.639 32.500 0.021 0.000 1.012 170 K HN 0.664 nan 8.250 nan 0.000 0.472 171 A N 3.607 126.455 122.820 0.045 0.000 2.498 171 A HA 0.733 5.061 4.320 0.014 0.000 0.298 171 A C -0.972 176.630 177.584 0.030 0.000 1.075 171 A CA -0.827 51.234 52.037 0.039 0.000 0.714 171 A CB 1.029 20.051 19.000 0.037 0.000 1.299 171 A HN 0.689 nan 8.150 nan 0.000 0.407 172 I N 1.421 122.008 120.570 0.028 0.000 2.497 172 I HA 0.621 4.800 4.170 0.014 0.000 0.284 172 I C 0.389 176.525 176.117 0.031 0.000 1.060 172 I CA -0.135 61.181 61.300 0.028 0.000 1.071 172 I CB 1.955 39.971 38.000 0.026 0.000 1.216 172 I HN 0.951 nan 8.210 nan 0.000 0.442 173 G N 3.245 112.067 108.800 0.036 0.000 2.570 173 G HA2 0.366 4.334 3.960 0.014 0.000 0.310 173 G HA3 0.366 4.334 3.960 0.014 0.000 0.310 173 G C -1.202 173.731 174.900 0.054 0.000 1.266 173 G CA -0.423 44.701 45.100 0.041 0.000 0.825 173 G HN 0.262 nan 8.290 nan 0.000 0.483 174 T N 0.484 115.072 114.554 0.057 0.000 2.814 174 T HA 0.493 4.851 4.350 0.014 0.000 0.297 174 T C -0.227 174.519 174.700 0.077 0.000 0.956 174 T CA 0.118 62.263 62.100 0.076 0.000 1.123 174 T CB 1.142 70.049 68.868 0.065 0.000 0.902 174 T HN 0.488 nan 8.240 nan 0.000 0.528 175 V N 5.227 125.207 119.914 0.110 0.000 2.588 175 V HA 0.461 4.590 4.120 0.014 0.000 0.304 175 V C -0.187 175.997 176.094 0.150 0.000 1.042 175 V CA -0.908 61.449 62.300 0.096 0.000 0.877 175 V CB 1.747 33.607 31.823 0.062 0.000 0.996 175 V HN 0.717 nan 8.190 nan 0.000 0.425 176 L N 4.661 125.945 121.223 0.102 0.000 2.334 176 L HA 0.756 5.105 4.340 0.014 0.000 0.275 176 L C -0.735 176.183 176.870 0.080 0.000 1.036 176 L CA -0.871 54.033 54.840 0.106 0.000 0.807 176 L CB 1.915 44.011 42.059 0.061 0.000 1.231 176 L HN 0.323 nan 8.230 nan 0.000 0.438 177 V N 1.267 121.230 119.914 0.082 0.000 2.531 177 V HA 0.927 5.055 4.120 0.014 0.000 0.301 177 V C 0.206 176.282 176.094 -0.029 0.000 1.034 177 V CA -0.261 62.052 62.300 0.022 0.000 0.865 177 V CB 1.468 33.312 31.823 0.036 0.000 0.995 177 V HN 1.008 nan 8.190 nan 0.000 0.424 178 G N 4.591 113.371 108.800 -0.034 0.000 2.428 178 G HA2 0.487 4.456 3.960 0.014 0.000 0.304 178 G HA3 0.487 4.456 3.960 0.014 0.000 0.304 178 G C -3.053 171.829 174.900 -0.031 0.000 1.303 178 G CA -0.551 44.523 45.100 -0.043 0.000 0.825 178 G HN 0.398 nan 8.290 nan 0.000 0.484 179 P HA 0.143 nan 4.420 nan 0.000 0.238 179 P C 0.324 177.615 177.300 -0.015 0.000 1.714 179 P CA 0.417 63.506 63.100 -0.018 0.000 0.908 179 P CB -0.375 31.318 31.700 -0.012 0.000 1.893 180 T N 1.158 115.701 114.554 -0.017 0.000 2.910 180 T HA 0.263 4.621 4.350 0.014 0.000 0.293 180 T C -1.358 173.331 174.700 -0.018 0.000 1.015 180 T CA -1.694 60.395 62.100 -0.018 0.000 1.094 180 T CB 0.659 69.516 68.868 -0.018 0.000 0.968 180 T HN -0.026 nan 8.240 nan 0.000 0.521 181 P HA 0.073 nan 4.420 nan 0.000 0.220 181 P C -0.192 177.098 177.300 -0.016 0.000 1.148 181 P CA 0.575 63.665 63.100 -0.017 0.000 0.803 181 P CB 0.045 31.734 31.700 -0.018 0.000 0.782 182 V N -5.683 114.221 119.914 -0.017 0.000 3.216 182 V HA 0.487 4.616 4.120 0.014 0.000 0.302 182 V C -1.061 175.023 176.094 -0.017 0.000 1.286 182 V CA -1.416 60.874 62.300 -0.016 0.000 1.048 182 V CB 1.779 33.592 31.823 -0.016 0.000 1.081 182 V HN -0.285 nan 8.190 nan 0.000 0.442 183 N N 1.707 120.397 118.700 -0.016 0.000 2.475 183 N HA 0.544 5.292 4.740 0.014 0.000 0.267 183 N C -0.799 174.702 175.510 -0.015 0.000 1.169 183 N CA 0.226 53.266 53.050 -0.016 0.000 0.947 183 N CB 1.065 39.542 38.487 -0.015 0.000 1.061 183 N HN 0.721 nan 8.380 nan 0.000 0.466 184 I N 3.096 123.658 120.570 -0.014 0.000 2.436 184 I HA 0.287 4.465 4.170 0.014 0.000 0.289 184 I C -0.277 175.833 176.117 -0.011 0.000 1.010 184 I CA -0.720 60.571 61.300 -0.015 0.000 1.098 184 I CB 1.725 39.715 38.000 -0.017 0.000 1.266 184 I HN 0.158 nan 8.210 nan 0.000 0.434 185 I N 5.603 126.165 120.570 -0.013 0.000 2.297 185 I HA 0.348 4.527 4.170 0.014 0.000 0.291 185 I C 0.857 176.967 176.117 -0.012 0.000 1.033 185 I CA 0.079 61.373 61.300 -0.010 0.000 1.253 185 I CB 0.582 38.574 38.000 -0.013 0.000 1.396 185 I HN 0.618 nan 8.210 nan 0.000 0.476 186 G N 5.698 114.494 108.800 -0.007 0.000 2.537 186 G HA2 0.363 4.332 3.960 0.014 0.000 0.297 186 G HA3 0.363 4.332 3.960 0.014 0.000 0.297 186 G C 0.924 175.821 174.900 -0.006 0.000 1.310 186 G CA -0.523 44.572 45.100 -0.008 0.000 1.027 186 G HN 0.564 nan 8.290 nan 0.000 0.505 187 R N 0.132 120.628 120.500 -0.006 0.000 2.127 187 R HA -0.156 4.193 4.340 0.014 0.000 0.238 187 R C 2.420 178.721 176.300 0.001 0.000 1.134 187 R CA 1.556 57.653 56.100 -0.004 0.000 0.975 187 R CB -0.189 30.109 30.300 -0.002 0.000 0.865 187 R HN 0.716 nan 8.270 nan 0.000 0.447 188 N N 1.176 119.879 118.700 0.006 0.000 2.205 188 N HA -0.196 4.553 4.740 0.014 0.000 0.186 188 N C 1.572 177.088 175.510 0.010 0.000 1.015 188 N CA 1.489 54.546 53.050 0.011 0.000 0.862 188 N CB -0.292 38.206 38.487 0.017 0.000 0.986 188 N HN 0.302 nan 8.380 nan 0.000 0.429 189 L N -0.149 121.078 121.223 0.007 0.000 2.408 189 L HA 0.210 4.558 4.340 0.014 0.000 0.215 189 L C 2.453 179.321 176.870 -0.004 0.000 1.081 189 L CA 0.011 54.855 54.840 0.006 0.000 0.840 189 L CB -0.152 41.911 42.059 0.007 0.000 1.002 189 L HN 0.002 nan 8.230 nan 0.000 0.468 190 L N 0.203 121.420 121.223 -0.011 0.000 2.079 190 L HA -0.194 4.155 4.340 0.014 0.000 0.210 190 L C 2.806 179.664 176.870 -0.019 0.000 1.081 190 L CA 1.992 56.818 54.840 -0.022 0.000 0.752 190 L CB -0.976 41.071 42.059 -0.021 0.000 0.896 190 L HN 0.448 nan 8.230 nan 0.000 0.433 191 T N -3.633 110.917 114.554 -0.007 0.000 2.867 191 T HA -0.208 4.151 4.350 0.014 0.000 0.268 191 T C 1.764 176.466 174.700 0.003 0.000 1.057 191 T CA 0.856 62.954 62.100 -0.002 0.000 1.136 191 T CB -0.247 68.622 68.868 0.003 0.000 0.874 191 T HN 0.364 nan 8.240 nan 0.000 0.466 192 Q N 0.908 120.712 119.800 0.007 0.000 2.167 192 Q HA 0.053 4.402 4.340 0.014 0.000 0.202 192 Q C 2.320 178.335 176.000 0.024 0.000 0.970 192 Q CA 1.401 57.215 55.803 0.018 0.000 0.855 192 Q CB -0.405 28.346 28.738 0.022 0.000 0.911 192 Q HN 0.849 nan 8.270 nan 0.000 0.438 193 I N -4.257 116.315 120.570 0.003 0.000 3.793 193 I HA 0.348 4.527 4.170 0.014 0.000 0.315 193 I C 0.847 176.944 176.117 -0.033 0.000 1.275 193 I CA 0.496 61.789 61.300 -0.012 0.000 1.214 193 I CB 0.007 37.939 38.000 -0.114 0.000 1.018 193 I HN 0.126 nan 8.210 nan 0.000 0.439 194 G N 1.603 110.395 108.800 -0.014 0.000 2.176 194 G HA2 -0.311 3.657 3.960 0.014 0.000 0.252 194 G HA3 -0.311 3.657 3.960 0.014 0.000 0.252 194 G C 0.234 175.116 174.900 -0.030 0.000 1.024 194 G CA 0.117 45.211 45.100 -0.011 0.000 0.755 194 G HN 0.617 nan 8.290 nan 0.000 0.507 195 C N 1.951 121.224 119.300 -0.045 0.000 2.585 195 C HA 0.797 5.266 4.460 0.014 0.000 0.406 195 C C 1.174 176.151 174.990 -0.023 0.000 1.312 195 C CA 0.810 59.800 59.018 -0.046 0.000 1.924 195 C CB -0.371 27.335 27.740 -0.057 0.000 2.578 195 C HN 1.131 nan 8.230 nan 0.000 0.580 196 T N 4.665 119.210 114.554 -0.015 0.000 2.901 196 T HA 0.595 4.954 4.350 0.014 0.000 0.293 196 T C -0.861 173.846 174.700 0.011 0.000 1.084 196 T CA -0.824 61.275 62.100 -0.002 0.000 1.008 196 T CB 0.999 69.865 68.868 -0.004 0.000 1.170 196 T HN 0.630 nan 8.240 nan 0.000 0.509 197 L N 2.023 123.265 121.223 0.031 0.000 2.307 197 L HA 0.575 4.924 4.340 0.014 0.000 0.282 197 L C -0.046 176.880 176.870 0.093 0.000 1.051 197 L CA -0.852 54.031 54.840 0.072 0.000 0.804 197 L CB 1.049 43.170 42.059 0.103 0.000 1.197 197 L HN 0.697 nan 8.230 nan 0.000 0.431 198 N N 3.659 122.437 118.700 0.130 0.000 2.235 198 N HA 0.674 5.422 4.740 0.014 0.000 0.293 198 N C -1.235 174.413 175.510 0.229 0.000 1.083 198 N CA -0.313 52.787 53.050 0.084 0.000 0.801 198 N CB 2.983 41.484 38.487 0.023 0.000 1.559 198 N HN 0.432 nan 8.380 nan 0.000 0.472 199 F N 0.000 119.941 119.950 -0.015 0.000 2.286 199 F HA 0.000 4.535 4.527 0.014 0.000 0.279 199 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 199 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574