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 2z4o_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 0.000 177.312 177.300 0.020 0.000 1.155 101 P CA 0.000 63.121 63.100 0.035 0.000 0.800 101 P CB 0.000 31.723 31.700 0.039 0.000 0.726 102 Q N 0.925 120.741 119.800 0.026 0.000 2.348 102 Q HA 0.643 4.980 4.340 -0.004 0.000 0.265 102 Q C -1.127 174.893 176.000 0.033 0.000 0.998 102 Q CA -0.587 55.232 55.803 0.026 0.000 0.831 102 Q CB 0.844 29.601 28.738 0.032 0.000 1.251 102 Q HN 0.383 nan 8.270 nan 0.000 0.456 103 I N 4.224 124.808 120.570 0.024 0.000 2.330 103 I HA 0.264 4.432 4.170 -0.004 0.000 0.289 103 I C 0.568 176.699 176.117 0.023 0.000 1.001 103 I CA -0.663 60.654 61.300 0.028 0.000 1.193 103 I CB 1.688 39.695 38.000 0.012 0.000 1.345 103 I HN 0.690 nan 8.210 nan 0.000 0.461 104 T N 3.674 118.263 114.554 0.057 0.000 2.788 104 T HA 0.453 4.800 4.350 -0.004 0.000 0.280 104 T C 0.439 175.112 174.700 -0.044 0.000 0.984 104 T CA -0.543 61.574 62.100 0.029 0.000 0.972 104 T CB 1.213 70.208 68.868 0.211 0.000 1.039 104 T HN 0.482 nan 8.240 nan 0.000 0.530 105 L N -0.351 120.720 121.223 -0.252 0.000 3.066 105 L HA 0.334 4.672 4.340 -0.004 0.000 0.265 105 L C 0.917 177.634 176.870 -0.256 0.000 1.232 105 L CA -0.564 54.134 54.840 -0.237 0.000 1.031 105 L CB -0.160 41.738 42.059 -0.269 0.000 1.379 105 L HN 0.762 nan 8.230 nan 0.000 0.563 106 W N 1.602 122.898 121.300 -0.006 0.000 2.425 106 W HA -0.053 4.605 4.660 -0.003 0.000 0.277 106 W C 1.289 177.803 176.519 -0.008 0.000 1.231 106 W CA 0.271 57.611 57.345 -0.007 0.000 1.248 106 W CB 0.113 29.570 29.460 -0.005 0.000 1.117 106 W HN 0.093 nan 8.180 nan 0.000 0.568 107 K N 0.039 120.543 120.400 0.174 0.000 2.352 107 K HA 0.555 4.872 4.320 -0.004 0.000 0.240 107 K C -0.285 176.339 176.600 0.040 0.000 1.017 107 K CA -1.098 55.246 56.287 0.095 0.000 0.851 107 K CB 1.039 33.594 32.500 0.091 0.000 1.261 107 K HN -0.256 nan 8.250 nan 0.000 0.451 108 R N 1.420 121.935 120.500 0.025 0.000 2.538 108 R HA 0.042 4.379 4.340 -0.004 0.000 0.282 108 R C -1.891 174.413 176.300 0.007 0.000 1.009 108 R CA -1.051 55.052 56.100 0.005 0.000 1.063 108 R CB -0.069 30.233 30.300 0.003 0.000 0.945 108 R HN 0.455 nan 8.270 nan 0.000 0.414 109 P HA 0.055 nan 4.420 nan 0.000 0.244 109 P C -0.718 176.581 177.300 -0.001 0.000 1.769 109 P CA 0.195 63.294 63.100 -0.002 0.000 1.102 109 P CB 0.102 31.793 31.700 -0.014 0.000 1.937 110 L N 3.058 124.284 121.223 0.006 0.000 2.326 110 L HA 0.480 4.817 4.340 -0.004 0.000 0.278 110 L C 0.962 177.837 176.870 0.009 0.000 1.092 110 L CA -0.761 54.082 54.840 0.005 0.000 0.810 110 L CB 1.406 43.469 42.059 0.007 0.000 1.153 110 L HN 0.117 nan 8.230 nan 0.000 0.439 111 V N -0.699 119.219 119.914 0.008 0.000 3.141 111 V HA 0.613 4.730 4.120 -0.004 0.000 0.312 111 V C -0.124 175.977 176.094 0.012 0.000 1.157 111 V CA -0.670 61.638 62.300 0.013 0.000 1.041 111 V CB 1.937 33.770 31.823 0.016 0.000 1.071 111 V HN 0.633 nan 8.190 nan 0.000 0.441 112 T N 3.708 118.271 114.554 0.016 0.000 2.845 112 T HA 0.690 5.037 4.350 -0.004 0.000 0.288 112 T C -0.019 174.690 174.700 0.015 0.000 0.980 112 T CA 0.062 62.169 62.100 0.013 0.000 1.071 112 T CB 0.570 69.445 68.868 0.012 0.000 0.941 112 T HN 0.923 nan 8.240 nan 0.000 0.487 113 I N -0.232 120.343 120.570 0.009 0.000 2.846 113 I HA 0.775 4.943 4.170 -0.004 0.000 0.307 113 I C -0.637 175.482 176.117 0.003 0.000 1.053 113 I CA -1.229 60.076 61.300 0.009 0.000 1.050 113 I CB 2.163 40.166 38.000 0.005 0.000 1.239 113 I HN 0.356 nan 8.210 nan 0.000 0.439 114 K N 4.877 125.278 120.400 0.003 0.000 2.463 114 K HA 0.674 4.992 4.320 -0.004 0.000 0.255 114 K C -1.879 174.716 176.600 -0.008 0.000 0.942 114 K CA -0.668 55.617 56.287 -0.004 0.000 0.814 114 K CB 2.276 34.776 32.500 -0.002 0.000 1.122 114 K HN 0.825 nan 8.250 nan 0.000 0.425 115 I N 2.363 122.922 120.570 -0.018 0.000 2.656 115 I HA 0.370 4.538 4.170 -0.004 0.000 0.292 115 I C 0.372 176.468 176.117 -0.035 0.000 1.144 115 I CA 0.029 61.313 61.300 -0.027 0.000 1.038 115 I CB 1.842 39.822 38.000 -0.034 0.000 1.244 115 I HN 0.865 nan 8.210 nan 0.000 0.420 116 G N 4.646 113.424 108.800 -0.036 0.000 2.283 116 G HA2 -0.144 3.813 3.960 -0.004 0.000 0.280 116 G HA3 -0.144 3.813 3.960 -0.004 0.000 0.280 116 G C 1.055 175.939 174.900 -0.027 0.000 1.029 116 G CA 0.597 45.674 45.100 -0.037 0.000 0.840 116 G HN 2.113 nan 8.290 nan 0.000 0.505 117 G N -2.578 106.210 108.800 -0.020 0.000 2.184 117 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.264 117 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.264 117 G C 0.209 175.100 174.900 -0.015 0.000 0.975 117 G CA 1.266 46.357 45.100 -0.015 0.000 0.642 117 G HN 1.150 nan 8.290 nan 0.000 0.536 118 Q N -0.299 119.490 119.800 -0.018 0.000 2.342 118 Q HA 0.713 5.051 4.340 -0.004 0.000 0.267 118 Q C 0.458 176.449 176.000 -0.015 0.000 1.038 118 Q CA -0.662 55.131 55.803 -0.017 0.000 0.832 118 Q CB 1.513 30.238 28.738 -0.022 0.000 1.323 118 Q HN 0.397 nan 8.270 nan 0.000 0.448 119 L N 1.950 123.166 121.223 -0.011 0.000 2.326 119 L HA 0.483 4.820 4.340 -0.004 0.000 0.278 119 L C 0.279 177.143 176.870 -0.010 0.000 1.092 119 L CA -0.176 54.659 54.840 -0.008 0.000 0.810 119 L CB 0.611 42.667 42.059 -0.005 0.000 1.153 119 L HN 0.333 nan 8.230 nan 0.000 0.439 120 K N 1.828 122.223 120.400 -0.009 0.000 2.480 120 K HA 0.422 4.739 4.320 -0.004 0.000 0.258 120 K C -1.166 175.430 176.600 -0.005 0.000 0.990 120 K CA -0.882 55.399 56.287 -0.010 0.000 0.857 120 K CB 2.653 35.145 32.500 -0.015 0.000 1.384 120 K HN 0.456 nan 8.250 nan 0.000 0.446 121 E N 0.817 121.013 120.200 -0.006 0.000 2.231 121 E HA 0.599 4.946 4.350 -0.004 0.000 0.277 121 E C -1.520 175.077 176.600 -0.005 0.000 0.999 121 E CA -0.602 55.796 56.400 -0.003 0.000 0.827 121 E CB 1.386 31.085 29.700 -0.002 0.000 1.101 121 E HN 0.621 nan 8.360 nan 0.000 0.393 122 A N 3.635 126.453 122.820 -0.003 0.000 2.587 122 A HA 0.487 4.804 4.320 -0.004 0.000 0.293 122 A C -1.850 175.731 177.584 -0.005 0.000 1.087 122 A CA -0.777 51.257 52.037 -0.005 0.000 0.692 122 A CB 1.340 20.336 19.000 -0.006 0.000 1.291 122 A HN 0.540 nan 8.150 nan 0.000 0.407 123 L N 1.482 122.700 121.223 -0.009 0.000 2.264 123 L HA 0.537 4.875 4.340 -0.004 0.000 0.289 123 L C -0.668 176.194 176.870 -0.014 0.000 1.044 123 L CA -0.256 54.577 54.840 -0.011 0.000 0.807 123 L CB 0.545 42.596 42.059 -0.014 0.000 1.192 123 L HN 0.573 nan 8.230 nan 0.000 0.425 124 L N 5.087 126.301 121.223 -0.015 0.000 2.433 124 L HA 0.240 4.577 4.340 -0.004 0.000 0.275 124 L C -0.305 176.552 176.870 -0.023 0.000 1.128 124 L CA 0.092 54.921 54.840 -0.019 0.000 0.875 124 L CB 0.191 42.237 42.059 -0.022 0.000 1.171 124 L HN 0.586 nan 8.230 nan 0.000 0.463 125 D N 1.929 122.316 120.400 -0.022 0.000 2.420 125 D HA 0.102 4.740 4.640 -0.004 0.000 0.255 125 D C 1.160 177.446 176.300 -0.024 0.000 1.185 125 D CA -0.377 53.608 54.000 -0.025 0.000 0.904 125 D CB 1.351 42.137 40.800 -0.024 0.000 1.102 125 D HN 0.584 nan 8.370 nan 0.000 0.534 126 T N -0.438 114.100 114.554 -0.026 0.000 3.007 126 T HA 0.008 4.356 4.350 -0.004 0.000 0.270 126 T C 1.678 176.365 174.700 -0.022 0.000 1.107 126 T CA 0.696 62.783 62.100 -0.021 0.000 1.118 126 T CB 0.080 68.936 68.868 -0.019 0.000 0.889 126 T HN 0.290 nan 8.240 nan 0.000 0.506 127 G N 0.580 109.363 108.800 -0.028 0.000 2.985 127 G HA2 0.500 4.457 3.960 -0.004 0.000 0.209 127 G HA3 0.500 4.457 3.960 -0.004 0.000 0.209 127 G C 0.420 175.303 174.900 -0.029 0.000 1.165 127 G CA -0.005 45.077 45.100 -0.030 0.000 0.776 127 G HN 0.801 nan 8.290 nan 0.000 0.541 128 A N 0.495 123.300 122.820 -0.025 0.000 2.260 128 A HA 0.522 4.840 4.320 -0.004 0.000 0.314 128 A C 0.703 178.278 177.584 -0.014 0.000 1.257 128 A CA -0.491 51.532 52.037 -0.023 0.000 0.871 128 A CB 0.800 19.787 19.000 -0.022 0.000 1.166 128 A HN 0.056 nan 8.150 nan 0.000 0.522 129 D N 0.973 121.367 120.400 -0.010 0.000 2.144 129 D HA -0.045 4.593 4.640 -0.004 0.000 0.200 129 D C -0.110 176.193 176.300 0.004 0.000 0.978 129 D CA 1.542 55.542 54.000 -0.001 0.000 0.833 129 D CB 0.233 41.035 40.800 0.005 0.000 0.961 129 D HN 0.602 nan 8.370 nan 0.000 0.470 130 D N -0.498 119.904 120.400 0.004 0.000 2.419 130 D HA 0.239 4.876 4.640 -0.004 0.000 0.234 130 D C -0.367 175.938 176.300 0.007 0.000 1.014 130 D CA -0.340 53.667 54.000 0.012 0.000 0.919 130 D CB 1.678 42.489 40.800 0.019 0.000 1.366 130 D HN -0.274 nan 8.370 nan 0.000 0.490 131 T N 0.683 115.245 114.554 0.014 0.000 2.780 131 T HA 0.422 4.769 4.350 -0.004 0.000 0.294 131 T C -0.027 174.682 174.700 0.015 0.000 0.949 131 T CA -0.392 61.715 62.100 0.011 0.000 1.074 131 T CB 0.665 69.543 68.868 0.015 0.000 0.910 131 T HN 0.043 nan 8.240 nan 0.000 0.501 132 V N 5.468 125.385 119.914 0.005 0.000 2.577 132 V HA 0.521 4.639 4.120 -0.004 0.000 0.303 132 V C -0.560 175.531 176.094 -0.005 0.000 1.042 132 V CA -0.948 61.354 62.300 0.004 0.000 0.872 132 V CB 1.679 33.500 31.823 -0.004 0.000 0.998 132 V HN 0.711 nan 8.190 nan 0.000 0.423 133 I N 2.463 123.029 120.570 -0.007 0.000 2.646 133 I HA 0.494 4.662 4.170 -0.004 0.000 0.299 133 I C 0.499 176.600 176.117 -0.026 0.000 1.036 133 I CA -0.784 60.504 61.300 -0.019 0.000 1.074 133 I CB 2.183 40.167 38.000 -0.026 0.000 1.258 133 I HN 0.688 nan 8.210 nan 0.000 0.430 134 E N 1.768 121.951 120.200 -0.029 0.000 2.422 134 E HA -0.018 4.330 4.350 -0.004 0.000 0.260 134 E C -0.162 176.412 176.600 -0.043 0.000 1.108 134 E CA -0.236 56.145 56.400 -0.032 0.000 0.943 134 E CB 0.488 30.171 29.700 -0.028 0.000 0.961 134 E HN 0.374 nan 8.360 nan 0.000 0.443 135 E N 2.378 122.551 120.200 -0.045 0.000 2.765 135 E HA -0.069 4.278 4.350 -0.004 0.000 0.256 135 E C -0.692 175.871 176.600 -0.062 0.000 0.935 135 E CA 0.936 57.302 56.400 -0.057 0.000 0.954 135 E CB 0.026 29.696 29.700 -0.050 0.000 0.908 135 E HN 0.448 nan 8.360 nan 0.000 0.500 136 M N 1.503 121.053 119.600 -0.083 0.000 2.833 136 M HA 0.387 4.865 4.480 -0.004 0.000 0.270 136 M C -1.026 175.198 176.300 -0.127 0.000 1.209 136 M CA -0.976 54.268 55.300 -0.092 0.000 0.826 136 M CB 1.576 34.119 32.600 -0.094 0.000 1.657 136 M HN 0.253 nan 8.290 nan 0.000 0.492 137 S N 1.353 116.983 115.700 -0.117 0.000 2.475 137 S HA 0.768 5.236 4.470 -0.004 0.000 0.281 137 S C -1.052 173.423 174.600 -0.208 0.000 1.198 137 S CA -0.591 57.532 58.200 -0.130 0.000 1.063 137 S CB 0.313 63.473 63.200 -0.066 0.000 0.972 137 S HN 0.648 nan 8.310 nan 0.000 0.486 138 L N 5.271 126.286 121.223 -0.347 0.000 2.354 138 L HA 0.638 4.975 4.340 -0.004 0.000 0.264 138 L C -2.010 174.729 176.870 -0.219 0.000 1.008 138 L CA -2.276 52.304 54.840 -0.434 0.000 0.819 138 L CB 2.414 43.895 42.059 -0.963 0.000 1.339 138 L HN 0.584 nan 8.230 nan 0.000 0.420 139 P HA 0.425 nan 4.420 nan 0.000 0.276 139 P C -0.047 177.365 177.300 0.187 0.000 1.244 139 P CA 0.207 63.340 63.100 0.054 0.000 0.801 139 P CB 1.468 33.186 31.700 0.031 0.000 1.006 140 G N 0.989 109.908 108.800 0.199 0.000 2.660 140 G HA2 -0.135 3.823 3.960 -0.004 0.000 0.247 140 G HA3 -0.135 3.823 3.960 -0.004 0.000 0.247 140 G C -0.754 174.306 174.900 0.267 0.000 1.328 140 G CA -0.811 44.414 45.100 0.209 0.000 0.884 140 G HN 0.714 nan 8.290 nan 0.000 0.531 141 R N -0.236 120.360 120.500 0.160 0.000 2.528 141 R HA 0.581 4.918 4.340 -0.004 0.000 0.271 141 R C 0.335 176.649 176.300 0.023 0.000 1.056 141 R CA 0.082 56.220 56.100 0.063 0.000 1.117 141 R CB 0.852 31.124 30.300 -0.047 0.000 1.085 141 R HN 0.729 nan 8.270 nan 0.000 0.530 142 W N 0.468 121.596 121.300 -0.288 0.000 2.902 142 W HA 0.591 5.248 4.660 -0.005 0.000 0.346 142 W C -1.241 175.123 176.519 -0.259 0.000 1.139 142 W CA -1.079 55.962 57.345 -0.506 0.000 1.139 142 W CB 0.595 29.484 29.460 -0.951 0.000 1.439 142 W HN 0.324 nan 8.180 nan 0.000 0.558 143 K N 1.697 122.103 120.400 0.010 0.000 2.340 143 K HA 0.503 4.821 4.320 -0.004 0.000 0.244 143 K C -2.490 174.213 176.600 0.173 0.000 0.973 143 K CA -1.732 54.524 56.287 -0.051 0.000 0.828 143 K CB 2.606 35.085 32.500 -0.035 0.000 1.226 143 K HN 0.074 nan 8.250 nan 0.000 0.437 144 P HA 0.207 nan 4.420 nan 0.000 0.282 144 P C -1.466 175.910 177.300 0.126 0.000 1.249 144 P CA -0.392 62.829 63.100 0.201 0.000 0.806 144 P CB 1.154 32.922 31.700 0.113 0.000 0.984 145 K N 1.949 122.428 120.400 0.132 0.000 2.546 145 K HA 0.538 4.855 4.320 -0.004 0.000 0.264 145 K C -1.228 175.437 176.600 0.108 0.000 0.937 145 K CA -0.605 55.742 56.287 0.100 0.000 0.833 145 K CB 1.802 34.356 32.500 0.089 0.000 1.378 145 K HN 0.360 nan 8.250 nan 0.000 0.432 146 M N 5.703 125.375 119.600 0.121 0.000 2.227 146 M HA 0.468 4.946 4.480 -0.004 0.000 0.335 146 M C -0.554 175.890 176.300 0.240 0.000 1.053 146 M CA -0.951 54.459 55.300 0.183 0.000 0.973 146 M CB 1.327 34.031 32.600 0.173 0.000 1.623 146 M HN 0.590 nan 8.290 nan 0.000 0.434 147 I N -0.570 120.123 120.570 0.206 0.000 2.689 147 I HA 0.945 5.112 4.170 -0.004 0.000 0.299 147 I C -0.237 175.776 176.117 -0.172 0.000 1.059 147 I CA -0.899 60.448 61.300 0.079 0.000 1.055 147 I CB 2.196 40.201 38.000 0.008 0.000 1.243 147 I HN 0.673 nan 8.210 nan 0.000 0.425 148 G N 2.673 111.158 108.800 -0.525 0.000 2.422 148 G HA2 0.669 4.626 3.960 -0.004 0.000 0.317 148 G HA3 0.669 4.626 3.960 -0.004 0.000 0.317 148 G C -0.432 174.121 174.900 -0.578 0.000 1.210 148 G CA -0.543 43.790 45.100 -1.278 0.000 0.930 148 G HN 1.071 nan 8.290 nan 0.000 0.468 149 G N 0.751 109.291 108.800 -0.434 0.000 3.209 149 G HA2 0.551 4.508 3.960 -0.004 0.000 0.236 149 G HA3 0.551 4.508 3.960 -0.004 0.000 0.236 149 G C -0.392 174.394 174.900 -0.189 0.000 1.329 149 G CA -1.055 43.904 45.100 -0.236 0.000 1.015 149 G HN 0.671 nan 8.290 nan 0.000 0.571 150 I N 0.907 121.407 120.570 -0.116 0.000 2.598 150 I HA 0.312 4.480 4.170 -0.004 0.000 0.284 150 I C 1.464 177.539 176.117 -0.069 0.000 1.140 150 I CA 1.967 63.220 61.300 -0.079 0.000 1.420 150 I CB 0.941 38.907 38.000 -0.056 0.000 1.387 150 I HN 0.973 nan 8.210 nan 0.000 0.553 151 G N 3.836 112.606 108.800 -0.050 0.000 2.308 151 G HA2 -0.068 3.889 3.960 -0.004 0.000 0.221 151 G HA3 -0.068 3.889 3.960 -0.004 0.000 0.221 151 G C 0.436 175.323 174.900 -0.021 0.000 1.032 151 G CA -0.226 44.856 45.100 -0.030 0.000 0.623 151 G HN 1.515 nan 8.290 nan 0.000 0.506 152 G N -1.263 107.500 108.800 -0.063 0.000 2.315 152 G HA2 0.464 4.422 3.960 -0.004 0.000 0.296 152 G HA3 0.464 4.422 3.960 -0.004 0.000 0.296 152 G C -0.839 173.983 174.900 -0.131 0.000 1.289 152 G CA -0.195 44.903 45.100 -0.004 0.000 0.996 152 G HN 0.991 nan 8.290 nan 0.000 0.487 153 F N 0.722 120.673 119.950 0.003 0.000 2.397 153 F HA 0.788 5.314 4.527 -0.001 0.000 0.331 153 F C 1.128 176.931 175.800 0.005 0.000 1.090 153 F CA -0.192 57.811 58.000 0.005 0.000 1.065 153 F CB 1.643 40.647 39.000 0.007 0.000 1.184 153 F HN 0.603 nan 8.300 nan 0.000 0.499 154 I N -1.032 119.633 120.570 0.159 0.000 2.934 154 I HA 0.567 4.734 4.170 -0.004 0.000 0.306 154 I C -1.312 174.872 176.117 0.111 0.000 1.110 154 I CA -1.237 60.124 61.300 0.101 0.000 1.019 154 I CB 2.275 40.298 38.000 0.038 0.000 1.227 154 I HN 0.370 nan 8.210 nan 0.000 0.434 155 K N 3.322 123.771 120.400 0.081 0.000 2.205 155 K HA 0.631 4.948 4.320 -0.004 0.000 0.279 155 K C -0.575 176.047 176.600 0.038 0.000 1.027 155 K CA -0.593 55.738 56.287 0.074 0.000 0.932 155 K CB 1.880 34.422 32.500 0.071 0.000 1.032 155 K HN 0.587 nan 8.250 nan 0.000 0.466 156 V N -0.359 119.577 119.914 0.038 0.000 3.160 156 V HA 0.559 4.676 4.120 -0.004 0.000 0.310 156 V C -0.856 175.218 176.094 -0.032 0.000 1.181 156 V CA -1.374 60.919 62.300 -0.011 0.000 1.047 156 V CB 1.927 33.757 31.823 0.012 0.000 1.068 156 V HN 0.671 nan 8.190 nan 0.000 0.441 157 R N 1.565 121.977 120.500 -0.147 0.000 2.255 157 R HA 0.467 4.804 4.340 -0.004 0.000 0.326 157 R C -0.647 175.629 176.300 -0.040 0.000 0.986 157 R CA -0.388 55.554 56.100 -0.265 0.000 0.847 157 R CB 1.670 31.458 30.300 -0.854 0.000 1.111 157 R HN 0.887 nan 8.270 nan 0.000 0.452 158 Q N 3.518 123.349 119.800 0.052 0.000 2.331 158 Q HA 0.196 4.534 4.340 -0.004 0.000 0.257 158 Q C -1.425 174.546 176.000 -0.048 0.000 0.957 158 Q CA -0.462 55.375 55.803 0.057 0.000 0.923 158 Q CB 0.695 29.481 28.738 0.079 0.000 1.212 158 Q HN 0.488 nan 8.270 nan 0.000 0.443 159 Y N 2.445 122.814 120.300 0.116 0.000 2.331 159 Y HA 0.318 4.867 4.550 -0.003 0.000 0.338 159 Y C -0.175 175.768 175.900 0.072 0.000 0.992 159 Y CA -0.781 57.383 58.100 0.108 0.000 1.121 159 Y CB 1.384 39.891 38.460 0.077 0.000 1.184 159 Y HN 0.573 nan 8.280 nan 0.000 0.469 160 D N 1.864 122.376 120.400 0.188 0.000 2.217 160 D HA 0.170 4.807 4.640 -0.004 0.000 0.248 160 D C -0.215 176.152 176.300 0.112 0.000 1.008 160 D CA -0.453 53.620 54.000 0.121 0.000 0.914 160 D CB 1.478 42.325 40.800 0.078 0.000 1.182 160 D HN 0.603 nan 8.370 nan 0.000 0.451 161 Q N 0.060 119.907 119.800 0.079 0.000 2.468 161 Q HA -0.165 4.172 4.340 -0.004 0.000 0.289 161 Q C -0.828 175.208 176.000 0.061 0.000 1.299 161 Q CA 0.235 56.074 55.803 0.061 0.000 0.838 161 Q CB -0.548 28.222 28.738 0.054 0.000 1.195 161 Q HN 0.354 nan 8.270 nan 0.000 0.456 162 I N 1.420 122.027 120.570 0.062 0.000 2.365 162 I HA 0.253 4.420 4.170 -0.004 0.000 0.291 162 I C 0.904 177.036 176.117 0.025 0.000 1.004 162 I CA -0.357 60.967 61.300 0.041 0.000 1.311 162 I CB 0.974 38.996 38.000 0.036 0.000 1.401 162 I HN 0.182 nan 8.210 nan 0.000 0.491 163 I N 7.275 127.854 120.570 0.015 0.000 2.416 163 I HA 0.304 4.472 4.170 -0.004 0.000 0.288 163 I C 0.137 176.257 176.117 0.006 0.000 1.051 163 I CA 0.145 61.452 61.300 0.012 0.000 1.375 163 I CB 0.735 38.741 38.000 0.009 0.000 1.407 163 I HN 0.440 nan 8.210 nan 0.000 0.516 164 I N 5.942 126.519 120.570 0.012 0.000 2.644 164 I HA 0.336 4.503 4.170 -0.004 0.000 0.291 164 I C -0.932 175.197 176.117 0.019 0.000 1.180 164 I CA -0.432 60.873 61.300 0.010 0.000 1.040 164 I CB 2.099 40.103 38.000 0.008 0.000 1.255 164 I HN 0.613 nan 8.210 nan 0.000 0.422 165 E N 7.202 127.413 120.200 0.018 0.000 2.197 165 E HA 0.546 4.893 4.350 -0.004 0.000 0.281 165 E C -1.370 175.254 176.600 0.039 0.000 0.995 165 E CA -0.647 55.771 56.400 0.030 0.000 0.808 165 E CB 1.408 31.120 29.700 0.019 0.000 1.093 165 E HN 0.523 nan 8.360 nan 0.000 0.394 166 I N 3.662 124.272 120.570 0.067 0.000 2.439 166 I HA 0.310 4.477 4.170 -0.004 0.000 0.283 166 I C 0.186 176.367 176.117 0.107 0.000 1.023 166 I CA -0.449 60.888 61.300 0.062 0.000 1.100 166 I CB 1.760 39.784 38.000 0.040 0.000 1.238 166 I HN 0.771 nan 8.210 nan 0.000 0.445 167 A N 4.712 127.583 122.820 0.084 0.000 2.783 167 A HA -0.092 4.225 4.320 -0.004 0.000 0.292 167 A C 1.516 179.207 177.584 0.179 0.000 1.495 167 A CA 1.077 53.181 52.037 0.112 0.000 0.787 167 A CB -1.856 17.202 19.000 0.097 0.000 1.017 167 A HN 1.895 nan 8.150 nan 0.000 0.516 168 G N -2.496 106.363 108.800 0.099 0.000 2.176 168 G HA2 -0.277 3.680 3.960 -0.004 0.000 0.253 168 G HA3 -0.277 3.680 3.960 -0.004 0.000 0.253 168 G C -0.035 174.820 174.900 -0.075 0.000 0.979 168 G CA 0.668 45.774 45.100 0.011 0.000 0.641 168 G HN 1.528 nan 8.290 nan 0.000 0.530 169 H N 0.930 120.001 119.070 0.003 0.000 2.467 169 H HA 0.349 4.902 4.556 -0.004 0.000 0.326 169 H C 0.148 175.478 175.328 0.003 0.000 1.094 169 H CA -0.416 55.634 56.048 0.003 0.000 1.253 169 H CB 1.044 30.808 29.762 0.004 0.000 1.439 169 H HN 0.180 nan 8.280 nan 0.000 0.479 170 K N 1.898 122.345 120.400 0.080 0.000 2.276 170 K HA 0.539 4.856 4.320 -0.004 0.000 0.283 170 K C -0.432 176.205 176.600 0.060 0.000 1.044 170 K CA -0.429 55.889 56.287 0.051 0.000 0.944 170 K CB 1.354 33.867 32.500 0.021 0.000 1.012 170 K HN 0.579 nan 8.250 nan 0.000 0.472 171 A N 3.503 126.350 122.820 0.046 0.000 2.469 171 A HA 0.769 5.087 4.320 -0.004 0.000 0.299 171 A C -0.948 176.653 177.584 0.030 0.000 1.098 171 A CA -0.865 51.195 52.037 0.038 0.000 0.737 171 A CB 1.061 20.083 19.000 0.036 0.000 1.312 171 A HN 0.696 nan 8.150 nan 0.000 0.414 172 I N 1.166 121.753 120.570 0.029 0.000 2.529 172 I HA 0.623 4.790 4.170 -0.004 0.000 0.284 172 I C 0.316 176.452 176.117 0.032 0.000 1.088 172 I CA -0.161 61.156 61.300 0.029 0.000 1.062 172 I CB 1.896 39.912 38.000 0.027 0.000 1.218 172 I HN 0.975 nan 8.210 nan 0.000 0.442 173 G N 3.198 112.021 108.800 0.037 0.000 2.490 173 G HA2 0.398 4.355 3.960 -0.004 0.000 0.308 173 G HA3 0.398 4.355 3.960 -0.004 0.000 0.308 173 G C -1.287 173.646 174.900 0.055 0.000 1.286 173 G CA -0.430 44.694 45.100 0.041 0.000 0.825 173 G HN 0.258 nan 8.290 nan 0.000 0.479 174 T N 0.432 115.020 114.554 0.056 0.000 2.832 174 T HA 0.519 4.866 4.350 -0.004 0.000 0.296 174 T C -0.260 174.486 174.700 0.076 0.000 0.968 174 T CA 0.024 62.170 62.100 0.076 0.000 1.107 174 T CB 1.262 70.170 68.868 0.067 0.000 0.916 174 T HN 0.510 nan 8.240 nan 0.000 0.517 175 V N 5.279 125.258 119.914 0.109 0.000 2.487 175 V HA 0.427 4.545 4.120 -0.004 0.000 0.298 175 V C -0.185 175.999 176.094 0.150 0.000 1.028 175 V CA -0.908 61.450 62.300 0.097 0.000 0.860 175 V CB 1.564 33.425 31.823 0.063 0.000 0.991 175 V HN 0.717 nan 8.190 nan 0.000 0.427 176 L N 4.992 126.275 121.223 0.099 0.000 2.307 176 L HA 0.690 5.027 4.340 -0.004 0.000 0.282 176 L C -0.579 176.333 176.870 0.070 0.000 1.051 176 L CA -0.760 54.137 54.840 0.096 0.000 0.804 176 L CB 1.700 43.793 42.059 0.058 0.000 1.197 176 L HN 0.330 nan 8.230 nan 0.000 0.431 177 V N 1.940 121.898 119.914 0.073 0.000 2.487 177 V HA 0.931 5.049 4.120 -0.004 0.000 0.298 177 V C 0.338 176.412 176.094 -0.034 0.000 1.028 177 V CA -0.214 62.096 62.300 0.016 0.000 0.860 177 V CB 1.285 33.125 31.823 0.028 0.000 0.991 177 V HN 1.022 nan 8.190 nan 0.000 0.427 178 G N 5.192 113.971 108.800 -0.035 0.000 2.340 178 G HA2 0.442 4.400 3.960 -0.004 0.000 0.299 178 G HA3 0.442 4.400 3.960 -0.004 0.000 0.299 178 G C -3.185 171.697 174.900 -0.030 0.000 1.291 178 G CA -0.540 44.535 45.100 -0.042 0.000 0.841 178 G HN 0.388 nan 8.290 nan 0.000 0.500 179 P HA 0.203 nan 4.420 nan 0.000 0.226 179 P C 0.170 177.459 177.300 -0.018 0.000 1.783 179 P CA 0.284 63.372 63.100 -0.020 0.000 0.980 179 P CB -0.022 31.670 31.700 -0.014 0.000 1.967 180 T N 1.574 116.116 114.554 -0.020 0.000 2.889 180 T HA 0.293 4.641 4.350 -0.004 0.000 0.291 180 T C -1.558 173.130 174.700 -0.020 0.000 0.995 180 T CA -1.929 60.158 62.100 -0.021 0.000 1.092 180 T CB 0.754 69.609 68.868 -0.021 0.000 0.954 180 T HN -0.029 nan 8.240 nan 0.000 0.506 181 P HA 0.136 nan 4.420 nan 0.000 0.223 181 P C -0.202 177.088 177.300 -0.016 0.000 1.151 181 P CA 0.278 63.367 63.100 -0.018 0.000 0.787 181 P CB 0.289 31.977 31.700 -0.018 0.000 0.788 182 V N -0.868 119.036 119.914 -0.018 0.000 3.087 182 V HA 0.350 4.467 4.120 -0.004 0.000 0.306 182 V C -1.423 174.661 176.094 -0.017 0.000 1.187 182 V CA -1.158 61.133 62.300 -0.016 0.000 0.999 182 V CB 2.202 34.016 31.823 -0.015 0.000 1.049 182 V HN -0.253 nan 8.190 nan 0.000 0.431 183 N N 4.165 122.856 118.700 -0.015 0.000 2.468 183 N HA 0.413 5.150 4.740 -0.004 0.000 0.265 183 N C -0.754 174.749 175.510 -0.013 0.000 1.199 183 N CA 0.427 53.468 53.050 -0.015 0.000 0.928 183 N CB 0.860 39.339 38.487 -0.014 0.000 1.059 183 N HN 0.569 nan 8.380 nan 0.000 0.467 184 I N 2.954 123.516 120.570 -0.013 0.000 2.436 184 I HA 0.278 4.445 4.170 -0.004 0.000 0.289 184 I C -0.331 175.781 176.117 -0.009 0.000 1.010 184 I CA -0.709 60.583 61.300 -0.013 0.000 1.098 184 I CB 1.768 39.758 38.000 -0.017 0.000 1.266 184 I HN 0.190 nan 8.210 nan 0.000 0.434 185 I N 5.591 126.156 120.570 -0.009 0.000 2.297 185 I HA 0.376 4.544 4.170 -0.004 0.000 0.291 185 I C 0.826 176.937 176.117 -0.009 0.000 1.033 185 I CA 0.018 61.314 61.300 -0.007 0.000 1.253 185 I CB 0.389 38.384 38.000 -0.007 0.000 1.396 185 I HN 0.606 nan 8.210 nan 0.000 0.476 186 G N 5.735 114.532 108.800 -0.005 0.000 2.557 186 G HA2 0.396 4.353 3.960 -0.004 0.000 0.302 186 G HA3 0.396 4.353 3.960 -0.004 0.000 0.302 186 G C 0.847 175.744 174.900 -0.004 0.000 1.311 186 G CA -0.552 44.545 45.100 -0.006 0.000 1.030 186 G HN 0.562 nan 8.290 nan 0.000 0.509 187 R N 0.124 120.621 120.500 -0.004 0.000 2.152 187 R HA -0.125 4.212 4.340 -0.004 0.000 0.232 187 R C 2.344 178.645 176.300 0.001 0.000 1.117 187 R CA 1.362 57.460 56.100 -0.003 0.000 0.981 187 R CB -0.142 30.157 30.300 -0.002 0.000 0.870 187 R HN 0.699 nan 8.270 nan 0.000 0.451 188 N N 1.234 119.938 118.700 0.007 0.000 2.289 188 N HA -0.185 4.552 4.740 -0.004 0.000 0.184 188 N C 1.485 177.001 175.510 0.011 0.000 1.016 188 N CA 1.408 54.465 53.050 0.012 0.000 0.872 188 N CB -0.191 38.307 38.487 0.018 0.000 0.973 188 N HN 0.304 nan 8.380 nan 0.000 0.433 189 L N -0.276 120.952 121.223 0.008 0.000 2.515 189 L HA 0.234 4.572 4.340 -0.004 0.000 0.223 189 L C 2.345 179.213 176.870 -0.004 0.000 1.079 189 L CA -0.037 54.807 54.840 0.007 0.000 0.857 189 L CB -0.108 41.957 42.059 0.010 0.000 1.050 189 L HN -0.028 nan 8.230 nan 0.000 0.476 190 L N 0.298 121.514 121.223 -0.011 0.000 2.083 190 L HA -0.182 4.155 4.340 -0.004 0.000 0.209 190 L C 2.808 179.664 176.870 -0.024 0.000 1.083 190 L CA 1.959 56.784 54.840 -0.025 0.000 0.752 190 L CB -0.959 41.086 42.059 -0.023 0.000 0.899 190 L HN 0.439 nan 8.230 nan 0.000 0.433 191 T N -3.592 110.955 114.554 -0.011 0.000 2.867 191 T HA -0.207 4.141 4.350 -0.004 0.000 0.268 191 T C 1.757 176.454 174.700 -0.005 0.000 1.057 191 T CA 0.879 62.974 62.100 -0.008 0.000 1.136 191 T CB -0.251 68.617 68.868 -0.001 0.000 0.874 191 T HN 0.377 nan 8.240 nan 0.000 0.466 192 Q N 0.884 120.685 119.800 0.001 0.000 2.224 192 Q HA 0.093 4.431 4.340 -0.004 0.000 0.203 192 Q C 2.339 178.348 176.000 0.014 0.000 0.970 192 Q CA 1.278 57.088 55.803 0.012 0.000 0.865 192 Q CB -0.411 28.339 28.738 0.020 0.000 0.922 192 Q HN 0.851 nan 8.270 nan 0.000 0.445 193 I N -4.258 116.303 120.570 -0.014 0.000 3.793 193 I HA 0.337 4.504 4.170 -0.004 0.000 0.315 193 I C 0.865 176.924 176.117 -0.097 0.000 1.275 193 I CA 0.587 61.854 61.300 -0.055 0.000 1.214 193 I CB 0.100 38.015 38.000 -0.142 0.000 1.018 193 I HN 0.125 nan 8.210 nan 0.000 0.439 194 G N 1.703 110.472 108.800 -0.051 0.000 2.149 194 G HA2 -0.167 3.790 3.960 -0.004 0.000 0.235 194 G HA3 -0.167 3.790 3.960 -0.004 0.000 0.235 194 G C 0.276 175.143 174.900 -0.056 0.000 1.018 194 G CA -0.038 45.038 45.100 -0.041 0.000 0.728 194 G HN 0.918 nan 8.290 nan 0.000 0.508 195 A N 0.130 122.911 122.820 -0.064 0.000 2.354 195 A HA 0.874 5.192 4.320 -0.004 0.000 0.269 195 A C 0.746 178.311 177.584 -0.031 0.000 1.109 195 A CA 0.974 52.977 52.037 -0.057 0.000 0.800 195 A CB 0.645 19.608 19.000 -0.061 0.000 1.045 195 A HN 1.871 nan 8.150 nan 0.000 0.489 196 T N 0.018 114.558 114.554 -0.023 0.000 2.906 196 T HA 0.652 5.000 4.350 -0.004 0.000 0.295 196 T C -0.538 174.164 174.700 0.003 0.000 1.075 196 T CA -0.699 61.395 62.100 -0.009 0.000 1.005 196 T CB 0.861 69.722 68.868 -0.012 0.000 1.136 196 T HN 0.446 nan 8.240 nan 0.000 0.498 197 L N 2.298 123.534 121.223 0.023 0.000 2.312 197 L HA 0.536 4.874 4.340 -0.004 0.000 0.281 197 L C 0.070 176.986 176.870 0.077 0.000 1.070 197 L CA -0.757 54.119 54.840 0.060 0.000 0.805 197 L CB 0.888 43.003 42.059 0.094 0.000 1.174 197 L HN 0.705 nan 8.230 nan 0.000 0.434 198 N N 3.869 122.631 118.700 0.104 0.000 2.310 198 N HA 0.600 5.337 4.740 -0.004 0.000 0.292 198 N C -1.275 174.341 175.510 0.177 0.000 1.049 198 N CA -0.326 52.755 53.050 0.052 0.000 0.849 198 N CB 2.714 41.204 38.487 0.006 0.000 1.532 198 N HN 0.353 nan 8.380 nan 0.000 0.479 199 F N 0.000 119.937 119.950 -0.021 0.000 2.286 199 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 199 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 199 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574