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 1d4j_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 0.000 177.310 177.300 0.017 0.000 1.155 101 P CA 0.000 63.118 63.100 0.029 0.000 0.800 101 P CB 0.000 31.719 31.700 0.032 0.000 0.726 102 Q N 1.007 120.822 119.800 0.024 0.000 2.333 102 Q HA 0.666 5.015 4.340 0.014 0.000 0.265 102 Q C -1.151 174.868 176.000 0.031 0.000 0.989 102 Q CA -0.662 55.156 55.803 0.025 0.000 0.842 102 Q CB 1.067 29.826 28.738 0.034 0.000 1.262 102 Q HN 0.408 nan 8.270 nan 0.000 0.451 103 I N 4.000 124.583 120.570 0.022 0.000 2.362 103 I HA 0.286 4.465 4.170 0.014 0.000 0.289 103 I C 0.453 176.585 176.117 0.024 0.000 0.994 103 I CA -0.762 60.553 61.300 0.026 0.000 1.158 103 I CB 1.830 39.835 38.000 0.008 0.000 1.315 103 I HN 0.709 nan 8.210 nan 0.000 0.451 104 T N 3.561 118.149 114.554 0.058 0.000 2.788 104 T HA 0.482 4.840 4.350 0.014 0.000 0.280 104 T C 0.440 175.114 174.700 -0.044 0.000 0.984 104 T CA -0.597 61.527 62.100 0.040 0.000 0.972 104 T CB 1.274 70.287 68.868 0.241 0.000 1.039 104 T HN 0.483 nan 8.240 nan 0.000 0.530 105 L N -0.425 120.650 121.223 -0.247 0.000 3.066 105 L HA 0.335 4.683 4.340 0.014 0.000 0.265 105 L C 0.945 177.641 176.870 -0.289 0.000 1.232 105 L CA -0.571 54.119 54.840 -0.251 0.000 1.031 105 L CB -0.235 41.658 42.059 -0.276 0.000 1.379 105 L HN 0.751 nan 8.230 nan 0.000 0.563 106 W N 1.213 122.507 121.300 -0.011 0.000 2.465 106 W HA -0.063 4.605 4.660 0.014 0.000 0.268 106 W C 1.372 177.884 176.519 -0.011 0.000 1.242 106 W CA 0.207 57.545 57.345 -0.011 0.000 1.248 106 W CB 0.074 29.530 29.460 -0.008 0.000 1.118 106 W HN 0.293 nan 8.180 nan 0.000 0.587 107 Q N -0.599 119.293 119.800 0.153 0.000 2.528 107 Q HA 0.487 4.835 4.340 0.014 0.000 0.289 107 Q C -0.339 175.680 176.000 0.032 0.000 1.091 107 Q CA -1.160 54.695 55.803 0.087 0.000 0.797 107 Q CB 1.091 29.884 28.738 0.091 0.000 1.466 107 Q HN -0.079 nan 8.270 nan 0.000 0.436 108 R N 1.401 121.911 120.500 0.017 0.000 2.585 108 R HA 0.094 4.442 4.340 0.014 0.000 0.275 108 R C -1.855 174.445 176.300 0.000 0.000 1.018 108 R CA -0.916 55.183 56.100 -0.002 0.000 1.072 108 R CB 0.040 30.338 30.300 -0.003 0.000 0.953 108 R HN 0.478 nan 8.270 nan 0.000 0.419 109 P HA 0.063 nan 4.420 nan 0.000 0.237 109 P C -0.694 176.601 177.300 -0.007 0.000 1.788 109 P CA 0.214 63.308 63.100 -0.009 0.000 1.061 109 P CB 0.084 31.771 31.700 -0.022 0.000 1.967 110 L N 2.869 124.092 121.223 -0.000 0.000 2.312 110 L HA 0.477 4.825 4.340 0.014 0.000 0.281 110 L C 0.919 177.790 176.870 0.002 0.000 1.070 110 L CA -0.742 54.097 54.840 -0.001 0.000 0.805 110 L CB 1.531 43.591 42.059 0.002 0.000 1.174 110 L HN 0.113 nan 8.230 nan 0.000 0.434 111 V N -0.703 119.211 119.914 -0.000 0.000 3.160 111 V HA 0.623 4.751 4.120 0.014 0.000 0.310 111 V C -0.216 175.881 176.094 0.005 0.000 1.181 111 V CA -0.659 61.643 62.300 0.004 0.000 1.047 111 V CB 1.974 33.798 31.823 0.001 0.000 1.068 111 V HN 0.625 nan 8.190 nan 0.000 0.441 112 T N 3.557 118.117 114.554 0.010 0.000 2.799 112 T HA 0.723 5.082 4.350 0.014 0.000 0.286 112 T C -0.074 174.633 174.700 0.011 0.000 0.973 112 T CA -0.010 62.096 62.100 0.009 0.000 1.035 112 T CB 0.661 69.536 68.868 0.011 0.000 0.932 112 T HN 0.924 nan 8.240 nan 0.000 0.469 113 I N -0.181 120.392 120.570 0.006 0.000 2.846 113 I HA 0.765 4.943 4.170 0.014 0.000 0.307 113 I C -0.632 175.487 176.117 0.003 0.000 1.053 113 I CA -1.242 60.062 61.300 0.007 0.000 1.050 113 I CB 2.168 40.169 38.000 0.002 0.000 1.239 113 I HN 0.362 nan 8.210 nan 0.000 0.439 114 K N 5.017 125.420 120.400 0.004 0.000 2.463 114 K HA 0.690 5.019 4.320 0.014 0.000 0.255 114 K C -1.896 174.700 176.600 -0.006 0.000 0.942 114 K CA -0.663 55.624 56.287 -0.001 0.000 0.814 114 K CB 2.177 34.678 32.500 0.002 0.000 1.122 114 K HN 0.843 nan 8.250 nan 0.000 0.425 115 I N 2.609 123.170 120.570 -0.015 0.000 2.644 115 I HA 0.352 4.530 4.170 0.014 0.000 0.291 115 I C 0.250 176.348 176.117 -0.032 0.000 1.180 115 I CA 0.052 61.338 61.300 -0.024 0.000 1.040 115 I CB 1.830 39.811 38.000 -0.032 0.000 1.255 115 I HN 0.882 nan 8.210 nan 0.000 0.422 116 G N 4.677 113.457 108.800 -0.033 0.000 2.305 116 G HA2 -0.134 3.835 3.960 0.014 0.000 0.287 116 G HA3 -0.134 3.835 3.960 0.014 0.000 0.287 116 G C 1.040 175.925 174.900 -0.025 0.000 1.036 116 G CA 0.519 45.598 45.100 -0.035 0.000 0.887 116 G HN 2.105 nan 8.290 nan 0.000 0.505 117 G N -2.061 106.728 108.800 -0.018 0.000 2.189 117 G HA2 -0.266 3.702 3.960 0.014 0.000 0.267 117 G HA3 -0.266 3.702 3.960 0.014 0.000 0.267 117 G C 0.263 175.155 174.900 -0.013 0.000 0.975 117 G CA 1.320 46.412 45.100 -0.013 0.000 0.644 117 G HN 1.225 nan 8.290 nan 0.000 0.537 118 Q N -0.684 119.106 119.800 -0.017 0.000 2.306 118 Q HA 0.728 5.076 4.340 0.014 0.000 0.265 118 Q C 0.023 176.015 176.000 -0.013 0.000 1.022 118 Q CA -0.854 54.940 55.803 -0.015 0.000 0.853 118 Q CB 1.973 30.698 28.738 -0.020 0.000 1.327 118 Q HN 0.299 nan 8.270 nan 0.000 0.449 119 L N 2.034 123.252 121.223 -0.010 0.000 2.307 119 L HA 0.521 4.869 4.340 0.014 0.000 0.282 119 L C -0.240 176.625 176.870 -0.009 0.000 1.051 119 L CA -0.270 54.566 54.840 -0.007 0.000 0.804 119 L CB 0.803 42.860 42.059 -0.003 0.000 1.197 119 L HN 0.465 nan 8.230 nan 0.000 0.431 120 K N 2.145 122.540 120.400 -0.008 0.000 2.509 120 K HA 0.490 4.818 4.320 0.014 0.000 0.266 120 K C -1.282 175.314 176.600 -0.006 0.000 0.987 120 K CA -0.928 55.353 56.287 -0.010 0.000 0.868 120 K CB 2.587 35.078 32.500 -0.015 0.000 1.421 120 K HN 0.449 nan 8.250 nan 0.000 0.444 121 E N 0.637 120.833 120.200 -0.007 0.000 2.191 121 E HA 0.607 4.966 4.350 0.014 0.000 0.278 121 E C -1.136 175.460 176.600 -0.007 0.000 0.972 121 E CA -0.800 55.597 56.400 -0.005 0.000 0.804 121 E CB 1.951 31.648 29.700 -0.004 0.000 1.110 121 E HN 0.572 nan 8.360 nan 0.000 0.394 122 A N 2.400 125.216 122.820 -0.007 0.000 2.556 122 A HA 0.567 4.895 4.320 0.014 0.000 0.294 122 A C -1.679 175.898 177.584 -0.010 0.000 1.091 122 A CA -0.711 51.320 52.037 -0.010 0.000 0.704 122 A CB 1.273 20.267 19.000 -0.010 0.000 1.300 122 A HN 0.458 nan 8.150 nan 0.000 0.406 123 L N 1.040 122.255 121.223 -0.013 0.000 2.295 123 L HA 0.558 4.907 4.340 0.014 0.000 0.285 123 L C -0.783 176.076 176.870 -0.019 0.000 1.035 123 L CA -0.306 54.525 54.840 -0.016 0.000 0.806 123 L CB 0.918 42.966 42.059 -0.018 0.000 1.214 123 L HN 0.589 nan 8.230 nan 0.000 0.426 124 L N 5.006 126.216 121.223 -0.021 0.000 2.342 124 L HA 0.262 4.610 4.340 0.014 0.000 0.285 124 L C -0.470 176.383 176.870 -0.027 0.000 1.095 124 L CA -0.023 54.802 54.840 -0.025 0.000 0.843 124 L CB 0.251 42.293 42.059 -0.028 0.000 1.201 124 L HN 0.581 nan 8.230 nan 0.000 0.445 125 D N 2.016 122.401 120.400 -0.026 0.000 2.461 125 D HA 0.101 4.749 4.640 0.014 0.000 0.240 125 D C 1.229 177.513 176.300 -0.027 0.000 1.094 125 D CA -0.340 53.643 54.000 -0.028 0.000 0.868 125 D CB 1.487 42.270 40.800 -0.028 0.000 1.062 125 D HN 0.568 nan 8.370 nan 0.000 0.530 126 T N -0.282 114.256 114.554 -0.028 0.000 3.007 126 T HA 0.006 4.365 4.350 0.014 0.000 0.270 126 T C 1.674 176.360 174.700 -0.024 0.000 1.107 126 T CA 0.696 62.782 62.100 -0.023 0.000 1.118 126 T CB 0.089 68.945 68.868 -0.021 0.000 0.889 126 T HN 0.291 nan 8.240 nan 0.000 0.506 127 G N 0.605 109.387 108.800 -0.030 0.000 2.985 127 G HA2 0.490 4.459 3.960 0.014 0.000 0.209 127 G HA3 0.490 4.459 3.960 0.014 0.000 0.209 127 G C 0.463 175.343 174.900 -0.033 0.000 1.165 127 G CA 0.031 45.111 45.100 -0.033 0.000 0.776 127 G HN 0.809 nan 8.290 nan 0.000 0.541 128 A N 0.504 123.306 122.820 -0.029 0.000 2.260 128 A HA 0.524 4.853 4.320 0.014 0.000 0.314 128 A C 0.692 178.265 177.584 -0.019 0.000 1.257 128 A CA -0.483 51.538 52.037 -0.028 0.000 0.871 128 A CB 0.810 19.794 19.000 -0.026 0.000 1.166 128 A HN 0.045 nan 8.150 nan 0.000 0.522 129 D N 1.030 121.419 120.400 -0.017 0.000 2.144 129 D HA -0.055 4.594 4.640 0.014 0.000 0.200 129 D C 0.117 176.416 176.300 -0.001 0.000 0.978 129 D CA 1.544 55.539 54.000 -0.007 0.000 0.833 129 D CB 0.281 41.078 40.800 -0.004 0.000 0.961 129 D HN 0.633 nan 8.370 nan 0.000 0.470 130 D N -0.685 119.715 120.400 -0.001 0.000 2.525 130 D HA 0.278 4.926 4.640 0.014 0.000 0.249 130 D C -0.347 175.956 176.300 0.004 0.000 1.072 130 D CA -0.345 53.660 54.000 0.008 0.000 1.067 130 D CB 1.371 42.181 40.800 0.017 0.000 1.282 130 D HN -0.266 nan 8.370 nan 0.000 0.587 131 T N 0.473 115.034 114.554 0.012 0.000 2.767 131 T HA 0.445 4.803 4.350 0.014 0.000 0.284 131 T C -0.575 174.133 174.700 0.014 0.000 0.973 131 T CA -0.506 61.600 62.100 0.009 0.000 0.996 131 T CB 1.139 70.015 68.868 0.013 0.000 0.927 131 T HN 0.117 nan 8.240 nan 0.000 0.456 132 V N 6.139 126.055 119.914 0.004 0.000 2.638 132 V HA 0.679 4.807 4.120 0.014 0.000 0.306 132 V C -1.355 174.736 176.094 -0.005 0.000 1.052 132 V CA -0.777 61.526 62.300 0.005 0.000 0.885 132 V CB 1.286 33.108 31.823 -0.001 0.000 0.999 132 V HN 0.778 nan 8.190 nan 0.000 0.424 133 L N 4.497 125.715 121.223 -0.007 0.000 2.319 133 L HA 0.647 4.995 4.340 0.014 0.000 0.267 133 L C 0.202 177.057 176.870 -0.025 0.000 1.011 133 L CA -0.890 53.938 54.840 -0.019 0.000 0.818 133 L CB 2.042 44.084 42.059 -0.027 0.000 1.316 133 L HN 0.586 nan 8.230 nan 0.000 0.432 134 E N 0.479 120.662 120.200 -0.028 0.000 2.418 134 E HA -0.004 4.355 4.350 0.014 0.000 0.261 134 E C -0.437 176.139 176.600 -0.040 0.000 1.070 134 E CA -0.289 56.093 56.400 -0.031 0.000 0.931 134 E CB 0.474 30.158 29.700 -0.027 0.000 0.954 134 E HN 0.330 nan 8.360 nan 0.000 0.439 135 E N 2.587 122.761 120.200 -0.042 0.000 2.900 135 E HA -0.099 4.259 4.350 0.014 0.000 0.259 135 E C -0.670 175.896 176.600 -0.057 0.000 0.918 135 E CA 1.035 57.404 56.400 -0.052 0.000 0.960 135 E CB -0.001 29.672 29.700 -0.046 0.000 0.908 135 E HN 0.462 nan 8.360 nan 0.000 0.511 136 M N 1.272 120.827 119.600 -0.075 0.000 3.012 136 M HA 0.369 4.858 4.480 0.014 0.000 0.272 136 M C -1.147 175.084 176.300 -0.115 0.000 1.187 136 M CA -0.925 54.325 55.300 -0.085 0.000 0.813 136 M CB 1.532 34.078 32.600 -0.090 0.000 1.626 136 M HN 0.199 nan 8.290 nan 0.000 0.507 137 S N 1.103 116.737 115.700 -0.110 0.000 2.457 137 S HA 0.807 5.286 4.470 0.014 0.000 0.289 137 S C -1.093 173.388 174.600 -0.198 0.000 1.163 137 S CA -0.635 57.493 58.200 -0.120 0.000 1.078 137 S CB 0.343 63.508 63.200 -0.059 0.000 0.987 137 S HN 0.588 nan 8.310 nan 0.000 0.482 138 L N 4.820 125.842 121.223 -0.335 0.000 2.354 138 L HA 0.595 4.943 4.340 0.014 0.000 0.264 138 L C -2.241 174.503 176.870 -0.210 0.000 1.008 138 L CA -2.362 52.215 54.840 -0.438 0.000 0.819 138 L CB 2.108 43.571 42.059 -0.994 0.000 1.339 138 L HN 0.486 nan 8.230 nan 0.000 0.420 139 P HA 0.469 nan 4.420 nan 0.000 0.276 139 P C -0.061 177.360 177.300 0.202 0.000 1.244 139 P CA 0.169 63.307 63.100 0.064 0.000 0.801 139 P CB 0.974 32.695 31.700 0.035 0.000 1.006 140 G N 0.703 109.621 108.800 0.197 0.000 2.698 140 G HA2 -0.162 3.806 3.960 0.014 0.000 0.225 140 G HA3 -0.162 3.806 3.960 0.014 0.000 0.225 140 G C -0.798 174.255 174.900 0.255 0.000 1.345 140 G CA -0.845 44.378 45.100 0.205 0.000 0.871 140 G HN 0.634 nan 8.290 nan 0.000 0.540 141 R N -0.301 120.283 120.500 0.140 0.000 2.528 141 R HA 0.617 4.965 4.340 0.014 0.000 0.271 141 R C 0.381 176.671 176.300 -0.017 0.000 1.056 141 R CA -0.021 56.099 56.100 0.034 0.000 1.117 141 R CB 0.902 31.158 30.300 -0.074 0.000 1.085 141 R HN 0.734 nan 8.270 nan 0.000 0.530 142 W N 0.404 121.533 121.300 -0.284 0.000 2.902 142 W HA 0.585 5.249 4.660 0.006 0.000 0.346 142 W C -1.247 175.115 176.519 -0.263 0.000 1.139 142 W CA -1.038 56.003 57.345 -0.507 0.000 1.139 142 W CB 0.666 29.557 29.460 -0.949 0.000 1.439 142 W HN 0.314 nan 8.180 nan 0.000 0.558 143 K N 1.868 122.277 120.400 0.015 0.000 2.340 143 K HA 0.494 4.823 4.320 0.014 0.000 0.244 143 K C -2.466 174.261 176.600 0.212 0.000 0.973 143 K CA -1.733 54.528 56.287 -0.043 0.000 0.828 143 K CB 2.658 35.137 32.500 -0.035 0.000 1.226 143 K HN 0.091 nan 8.250 nan 0.000 0.437 144 P HA 0.221 nan 4.420 nan 0.000 0.282 144 P C -1.404 175.980 177.300 0.139 0.000 1.249 144 P CA -0.362 62.882 63.100 0.240 0.000 0.806 144 P CB 1.225 33.021 31.700 0.161 0.000 0.984 145 K N 1.926 122.407 120.400 0.135 0.000 2.562 145 K HA 0.516 4.845 4.320 0.014 0.000 0.267 145 K C -1.232 175.431 176.600 0.106 0.000 0.938 145 K CA -0.696 55.651 56.287 0.100 0.000 0.840 145 K CB 1.575 34.128 32.500 0.088 0.000 1.390 145 K HN 0.338 nan 8.250 nan 0.000 0.428 146 M N 5.308 124.981 119.600 0.122 0.000 2.243 146 M HA 0.439 4.927 4.480 0.014 0.000 0.324 146 M C -0.409 176.024 176.300 0.222 0.000 1.031 146 M CA -0.729 54.681 55.300 0.183 0.000 0.949 146 M CB 1.017 33.729 32.600 0.188 0.000 1.615 146 M HN 0.587 nan 8.290 nan 0.000 0.430 147 I N -0.347 120.329 120.570 0.177 0.000 2.569 147 I HA 0.945 5.123 4.170 0.014 0.000 0.296 147 I C 0.023 176.018 176.117 -0.204 0.000 1.028 147 I CA -0.835 60.490 61.300 0.040 0.000 1.082 147 I CB 2.206 40.201 38.000 -0.008 0.000 1.264 147 I HN 0.659 nan 8.210 nan 0.000 0.429 148 G N 3.086 111.549 108.800 -0.561 0.000 2.372 148 G HA2 0.675 4.643 3.960 0.014 0.000 0.323 148 G HA3 0.675 4.643 3.960 0.014 0.000 0.323 148 G C -0.375 174.186 174.900 -0.565 0.000 1.152 148 G CA -0.540 43.817 45.100 -1.239 0.000 0.906 148 G HN 1.046 nan 8.290 nan 0.000 0.460 149 G N 0.645 109.185 108.800 -0.434 0.000 3.209 149 G HA2 0.467 4.436 3.960 0.014 0.000 0.236 149 G HA3 0.467 4.436 3.960 0.014 0.000 0.236 149 G C 1.219 176.011 174.900 -0.180 0.000 1.329 149 G CA -0.239 44.724 45.100 -0.229 0.000 1.015 149 G HN 0.927 nan 8.290 nan 0.000 0.571 150 I N -2.128 118.376 120.570 -0.109 0.000 2.493 150 I HA 0.148 4.326 4.170 0.014 0.000 0.254 150 I C 1.887 177.972 176.117 -0.054 0.000 1.160 150 I CA 1.569 62.826 61.300 -0.073 0.000 1.445 150 I CB -0.099 37.870 38.000 -0.051 0.000 1.086 150 I HN 0.395 nan 8.210 nan 0.000 0.433 151 G N 0.394 109.162 108.800 -0.053 0.000 2.939 151 G HA2 0.535 4.504 3.960 0.014 0.000 0.210 151 G HA3 0.535 4.504 3.960 0.014 0.000 0.210 151 G C 0.624 175.523 174.900 -0.002 0.000 1.160 151 G CA 0.442 45.528 45.100 -0.023 0.000 0.770 151 G HN 0.829 nan 8.290 nan 0.000 0.543 152 G N -0.871 107.910 108.800 -0.032 0.000 2.260 152 G HA2 0.227 4.196 3.960 0.014 0.000 0.250 152 G HA3 0.227 4.196 3.960 0.014 0.000 0.250 152 G C -1.354 173.521 174.900 -0.042 0.000 1.340 152 G CA -1.022 44.116 45.100 0.064 0.000 1.056 152 G HN 0.135 nan 8.290 nan 0.000 0.471 153 F N 0.805 120.756 119.950 0.002 0.000 2.523 153 F HA 0.853 5.387 4.527 0.011 0.000 0.329 153 F C 0.854 176.656 175.800 0.003 0.000 1.061 153 F CA -0.628 57.374 58.000 0.003 0.000 0.967 153 F CB 1.950 40.953 39.000 0.006 0.000 1.218 153 F HN 0.640 nan 8.300 nan 0.000 0.480 154 I N -0.411 120.264 120.570 0.176 0.000 2.865 154 I HA 0.575 4.754 4.170 0.014 0.000 0.302 154 I C -1.462 174.719 176.117 0.106 0.000 1.140 154 I CA -1.226 60.135 61.300 0.103 0.000 1.021 154 I CB 2.505 40.529 38.000 0.041 0.000 1.233 154 I HN 0.573 nan 8.210 nan 0.000 0.427 155 K N 4.288 124.733 120.400 0.074 0.000 2.156 155 K HA 0.752 5.081 4.320 0.014 0.000 0.271 155 K C -0.644 175.973 176.600 0.028 0.000 0.995 155 K CA -0.639 55.689 56.287 0.068 0.000 0.890 155 K CB 2.081 34.620 32.500 0.065 0.000 1.073 155 K HN 0.676 nan 8.250 nan 0.000 0.454 156 V N -0.762 119.170 119.914 0.031 0.000 3.141 156 V HA 0.587 4.716 4.120 0.014 0.000 0.312 156 V C -0.872 175.200 176.094 -0.036 0.000 1.157 156 V CA -1.474 60.816 62.300 -0.016 0.000 1.041 156 V CB 1.787 33.616 31.823 0.011 0.000 1.071 156 V HN 0.817 nan 8.190 nan 0.000 0.441 157 R N 1.453 121.870 120.500 -0.139 0.000 2.294 157 R HA 0.493 4.842 4.340 0.014 0.000 0.319 157 R C -0.725 175.559 176.300 -0.028 0.000 0.984 157 R CA -0.441 55.520 56.100 -0.231 0.000 0.861 157 R CB 1.846 31.662 30.300 -0.808 0.000 1.104 157 R HN 0.890 nan 8.270 nan 0.000 0.451 158 Q N 3.283 123.112 119.800 0.047 0.000 2.303 158 Q HA 0.234 4.583 4.340 0.014 0.000 0.257 158 Q C -1.473 174.495 176.000 -0.054 0.000 0.941 158 Q CA -0.467 55.369 55.803 0.055 0.000 0.931 158 Q CB 0.809 29.593 28.738 0.076 0.000 1.215 158 Q HN 0.505 nan 8.270 nan 0.000 0.437 159 Y N 2.166 122.533 120.300 0.113 0.000 2.364 159 Y HA 0.347 4.904 4.550 0.011 0.000 0.340 159 Y C -0.225 175.717 175.900 0.071 0.000 0.975 159 Y CA -0.795 57.369 58.100 0.107 0.000 1.089 159 Y CB 1.655 40.163 38.460 0.080 0.000 1.192 159 Y HN 0.584 nan 8.280 nan 0.000 0.454 160 D N 1.777 122.294 120.400 0.194 0.000 2.272 160 D HA 0.194 4.843 4.640 0.014 0.000 0.247 160 D C -0.452 175.914 176.300 0.110 0.000 0.990 160 D CA -0.494 53.580 54.000 0.123 0.000 0.931 160 D CB 1.426 42.273 40.800 0.079 0.000 1.195 160 D HN 0.582 nan 8.370 nan 0.000 0.477 161 Q N -0.035 119.811 119.800 0.077 0.000 2.452 161 Q HA -0.169 4.179 4.340 0.014 0.000 0.318 161 Q C -0.666 175.370 176.000 0.059 0.000 1.386 161 Q CA 0.346 56.185 55.803 0.060 0.000 0.872 161 Q CB -0.652 28.116 28.738 0.051 0.000 1.151 161 Q HN 0.336 nan 8.270 nan 0.000 0.417 162 I N 1.219 121.824 120.570 0.060 0.000 2.353 162 I HA 0.211 4.389 4.170 0.014 0.000 0.293 162 I C 0.355 176.487 176.117 0.024 0.000 0.992 162 I CA -0.786 60.538 61.300 0.040 0.000 1.268 162 I CB 1.098 39.119 38.000 0.035 0.000 1.387 162 I HN 0.201 nan 8.210 nan 0.000 0.478 163 L N 8.341 129.573 121.223 0.014 0.000 2.319 163 L HA 0.500 4.848 4.340 0.014 0.000 0.280 163 L C -0.515 176.358 176.870 0.006 0.000 1.099 163 L CA 0.379 55.227 54.840 0.012 0.000 0.828 163 L CB 0.516 42.580 42.059 0.009 0.000 1.150 163 L HN 0.548 nan 8.230 nan 0.000 0.442 164 I N 4.063 124.640 120.570 0.012 0.000 2.644 164 I HA 0.372 4.550 4.170 0.014 0.000 0.291 164 I C -1.232 174.897 176.117 0.021 0.000 1.180 164 I CA -0.463 60.843 61.300 0.010 0.000 1.040 164 I CB 1.754 39.759 38.000 0.008 0.000 1.255 164 I HN 0.723 nan 8.210 nan 0.000 0.422 165 E N 7.719 127.931 120.200 0.021 0.000 2.134 165 E HA 0.519 4.878 4.350 0.014 0.000 0.278 165 E C -1.384 175.241 176.600 0.041 0.000 0.959 165 E CA -0.664 55.757 56.400 0.035 0.000 0.783 165 E CB 1.357 31.072 29.700 0.025 0.000 1.095 165 E HN 0.522 nan 8.360 nan 0.000 0.399 166 I N 4.209 124.818 120.570 0.065 0.000 2.382 166 I HA 0.175 4.354 4.170 0.014 0.000 0.285 166 I C -0.061 176.113 176.117 0.096 0.000 1.007 166 I CA -0.800 60.531 61.300 0.051 0.000 1.142 166 I CB 1.350 39.362 38.000 0.020 0.000 1.289 166 I HN 0.727 nan 8.210 nan 0.000 0.453 167 C N 5.525 124.874 119.300 0.080 0.000 4.235 167 C HA -0.173 4.295 4.460 0.014 0.000 0.301 167 C C 1.684 176.804 174.990 0.217 0.000 1.409 167 C CA 0.845 59.934 59.018 0.119 0.000 2.024 167 C CB -2.394 25.398 27.740 0.087 0.000 1.286 167 C HN 1.307 nan 8.230 nan 0.000 0.746 168 G N -1.289 107.588 108.800 0.129 0.000 2.234 168 G HA2 -0.265 3.703 3.960 0.014 0.000 0.260 168 G HA3 -0.265 3.703 3.960 0.014 0.000 0.260 168 G C -0.249 174.661 174.900 0.016 0.000 0.987 168 G CA 0.709 45.844 45.100 0.058 0.000 0.625 168 G HN 0.864 nan 8.290 nan 0.000 0.532 169 H N 1.428 120.500 119.070 0.002 0.000 2.668 169 H HA 0.546 5.110 4.556 0.014 0.000 0.303 169 H C 0.569 175.899 175.328 0.003 0.000 1.074 169 H CA 0.007 56.056 56.048 0.003 0.000 1.406 169 H CB 0.798 30.562 29.762 0.004 0.000 1.442 169 H HN 0.264 nan 8.280 nan 0.000 0.482 170 K N 2.273 122.719 120.400 0.076 0.000 2.276 170 K HA 0.623 4.951 4.320 0.014 0.000 0.283 170 K C -0.371 176.263 176.600 0.057 0.000 1.044 170 K CA -0.475 55.842 56.287 0.050 0.000 0.944 170 K CB 1.164 33.676 32.500 0.020 0.000 1.012 170 K HN 0.656 nan 8.250 nan 0.000 0.472 171 A N 3.585 126.432 122.820 0.045 0.000 2.469 171 A HA 0.745 5.074 4.320 0.014 0.000 0.299 171 A C -0.953 176.649 177.584 0.030 0.000 1.098 171 A CA -0.847 51.213 52.037 0.039 0.000 0.737 171 A CB 1.028 20.050 19.000 0.037 0.000 1.312 171 A HN 0.694 nan 8.150 nan 0.000 0.414 172 I N 1.376 121.963 120.570 0.028 0.000 2.497 172 I HA 0.611 4.790 4.170 0.014 0.000 0.284 172 I C 0.376 176.511 176.117 0.031 0.000 1.060 172 I CA -0.155 61.162 61.300 0.028 0.000 1.071 172 I CB 1.887 39.903 38.000 0.026 0.000 1.216 172 I HN 0.931 nan 8.210 nan 0.000 0.442 173 G N 3.297 112.118 108.800 0.036 0.000 2.650 173 G HA2 0.409 4.377 3.960 0.014 0.000 0.310 173 G HA3 0.409 4.377 3.960 0.014 0.000 0.310 173 G C -1.207 173.725 174.900 0.054 0.000 1.270 173 G CA -0.389 44.734 45.100 0.040 0.000 0.810 173 G HN 0.261 nan 8.290 nan 0.000 0.493 174 T N 0.389 114.976 114.554 0.056 0.000 2.832 174 T HA 0.515 4.874 4.350 0.014 0.000 0.296 174 T C -0.287 174.458 174.700 0.076 0.000 0.968 174 T CA 0.072 62.217 62.100 0.075 0.000 1.107 174 T CB 1.232 70.139 68.868 0.065 0.000 0.916 174 T HN 0.480 nan 8.240 nan 0.000 0.517 175 V N 4.982 124.961 119.914 0.109 0.000 2.588 175 V HA 0.461 4.589 4.120 0.014 0.000 0.304 175 V C -0.276 175.906 176.094 0.147 0.000 1.042 175 V CA -0.914 61.443 62.300 0.095 0.000 0.877 175 V CB 1.768 33.629 31.823 0.063 0.000 0.996 175 V HN 0.714 nan 8.190 nan 0.000 0.425 176 L N 4.599 125.882 121.223 0.100 0.000 2.322 176 L HA 0.748 5.097 4.340 0.014 0.000 0.279 176 L C -0.710 176.207 176.870 0.078 0.000 1.036 176 L CA -0.850 54.051 54.840 0.102 0.000 0.807 176 L CB 1.917 44.011 42.059 0.059 0.000 1.226 176 L HN 0.334 nan 8.230 nan 0.000 0.433 177 V N 1.438 121.401 119.914 0.081 0.000 2.588 177 V HA 0.938 5.067 4.120 0.014 0.000 0.304 177 V C 0.246 176.323 176.094 -0.028 0.000 1.042 177 V CA -0.258 62.056 62.300 0.023 0.000 0.877 177 V CB 1.460 33.306 31.823 0.038 0.000 0.996 177 V HN 1.005 nan 8.190 nan 0.000 0.425 178 G N 4.553 113.333 108.800 -0.034 0.000 2.428 178 G HA2 0.468 4.436 3.960 0.014 0.000 0.304 178 G HA3 0.468 4.436 3.960 0.014 0.000 0.304 178 G C -3.068 171.813 174.900 -0.032 0.000 1.303 178 G CA -0.534 44.540 45.100 -0.043 0.000 0.825 178 G HN 0.405 nan 8.290 nan 0.000 0.484 179 P HA 0.154 nan 4.420 nan 0.000 0.232 179 P C 0.248 177.539 177.300 -0.016 0.000 1.738 179 P CA 0.440 63.529 63.100 -0.019 0.000 0.948 179 P CB -0.309 31.383 31.700 -0.013 0.000 1.943 180 T N 1.161 115.704 114.554 -0.019 0.000 2.909 180 T HA 0.302 4.660 4.350 0.014 0.000 0.289 180 T C -1.411 173.278 174.700 -0.018 0.000 1.005 180 T CA -1.830 60.258 62.100 -0.019 0.000 1.084 180 T CB 0.755 69.612 68.868 -0.020 0.000 0.975 180 T HN -0.038 nan 8.240 nan 0.000 0.509 181 P HA 0.082 nan 4.420 nan 0.000 0.221 181 P C -0.247 177.043 177.300 -0.016 0.000 1.150 181 P CA 0.536 63.626 63.100 -0.016 0.000 0.800 181 P CB 0.057 31.747 31.700 -0.017 0.000 0.787 182 V N -5.669 114.235 119.914 -0.018 0.000 3.178 182 V HA 0.477 4.606 4.120 0.014 0.000 0.302 182 V C -1.084 175.000 176.094 -0.017 0.000 1.262 182 V CA -1.416 60.874 62.300 -0.017 0.000 1.030 182 V CB 1.769 33.582 31.823 -0.016 0.000 1.074 182 V HN -0.290 nan 8.190 nan 0.000 0.438 183 N N 1.792 120.482 118.700 -0.016 0.000 2.475 183 N HA 0.535 5.283 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 0.236 53.277 53.050 -0.016 0.000 0.947 183 N CB 1.039 39.517 38.487 -0.016 0.000 1.061 183 N HN 0.724 nan 8.380 nan 0.000 0.466 184 I N 3.273 123.834 120.570 -0.015 0.000 2.418 184 I HA 0.283 4.461 4.170 0.014 0.000 0.287 184 I C -0.288 175.822 176.117 -0.012 0.000 1.008 184 I CA -0.732 60.559 61.300 -0.016 0.000 1.104 184 I CB 1.671 39.660 38.000 -0.019 0.000 1.264 184 I HN 0.157 nan 8.210 nan 0.000 0.438 185 I N 5.690 126.252 120.570 -0.013 0.000 2.297 185 I HA 0.346 4.525 4.170 0.014 0.000 0.291 185 I C 0.866 176.975 176.117 -0.013 0.000 1.033 185 I CA 0.063 61.356 61.300 -0.011 0.000 1.253 185 I CB 0.582 38.574 38.000 -0.013 0.000 1.396 185 I HN 0.601 nan 8.210 nan 0.000 0.476 186 G N 5.733 114.528 108.800 -0.008 0.000 2.537 186 G HA2 0.362 4.330 3.960 0.014 0.000 0.297 186 G HA3 0.362 4.330 3.960 0.014 0.000 0.297 186 G C 0.919 175.814 174.900 -0.007 0.000 1.310 186 G CA -0.528 44.567 45.100 -0.009 0.000 1.027 186 G HN 0.566 nan 8.290 nan 0.000 0.505 187 R N 0.141 120.637 120.500 -0.007 0.000 2.127 187 R HA -0.153 4.196 4.340 0.014 0.000 0.238 187 R C 2.412 178.712 176.300 0.000 0.000 1.134 187 R CA 1.526 57.623 56.100 -0.005 0.000 0.975 187 R CB -0.198 30.099 30.300 -0.003 0.000 0.865 187 R HN 0.718 nan 8.270 nan 0.000 0.447 188 N N 1.240 119.942 118.700 0.005 0.000 2.149 188 N HA -0.195 4.554 4.740 0.014 0.000 0.188 188 N C 1.576 177.091 175.510 0.009 0.000 1.019 188 N CA 1.494 54.549 53.050 0.010 0.000 0.857 188 N CB -0.283 38.214 38.487 0.016 0.000 0.997 188 N HN 0.300 nan 8.380 nan 0.000 0.426 189 L N -0.119 121.107 121.223 0.006 0.000 2.408 189 L HA 0.203 4.552 4.340 0.014 0.000 0.215 189 L C 2.468 179.335 176.870 -0.005 0.000 1.081 189 L CA 0.023 54.866 54.840 0.005 0.000 0.840 189 L CB -0.170 41.893 42.059 0.006 0.000 1.002 189 L HN 0.004 nan 8.230 nan 0.000 0.468 190 L N 0.224 121.440 121.223 -0.011 0.000 2.079 190 L HA -0.192 4.156 4.340 0.014 0.000 0.210 190 L C 2.814 179.672 176.870 -0.020 0.000 1.081 190 L CA 1.981 56.808 54.840 -0.023 0.000 0.752 190 L CB -0.996 41.050 42.059 -0.022 0.000 0.896 190 L HN 0.449 nan 8.230 nan 0.000 0.433 191 T N -3.663 110.886 114.554 -0.008 0.000 2.867 191 T HA -0.206 4.152 4.350 0.014 0.000 0.268 191 T C 1.766 176.467 174.700 0.001 0.000 1.057 191 T CA 0.859 62.957 62.100 -0.003 0.000 1.136 191 T CB -0.228 68.641 68.868 0.002 0.000 0.874 191 T HN 0.365 nan 8.240 nan 0.000 0.466 192 Q N 0.879 120.682 119.800 0.005 0.000 2.167 192 Q HA 0.067 4.416 4.340 0.014 0.000 0.202 192 Q C 2.307 178.320 176.000 0.022 0.000 0.970 192 Q CA 1.370 57.183 55.803 0.016 0.000 0.855 192 Q CB -0.372 28.379 28.738 0.021 0.000 0.911 192 Q HN 0.845 nan 8.270 nan 0.000 0.438 193 I N -4.080 116.490 120.570 -0.001 0.000 3.812 193 I HA 0.341 4.519 4.170 0.014 0.000 0.320 193 I C 0.787 176.880 176.117 -0.039 0.000 1.276 193 I CA 0.466 61.753 61.300 -0.020 0.000 1.164 193 I CB -0.097 37.827 38.000 -0.126 0.000 1.009 193 I HN 0.117 nan 8.210 nan 0.000 0.431 194 G N 1.709 110.499 108.800 -0.017 0.000 2.198 194 G HA2 -0.304 3.665 3.960 0.014 0.000 0.257 194 G HA3 -0.304 3.665 3.960 0.014 0.000 0.257 194 G C 0.163 175.044 174.900 -0.031 0.000 1.042 194 G CA 0.126 45.218 45.100 -0.013 0.000 0.791 194 G HN 0.613 nan 8.290 nan 0.000 0.502 195 C N 1.691 120.966 119.300 -0.042 0.000 2.527 195 C HA 0.852 5.320 4.460 0.014 0.000 0.396 195 C C 1.123 176.100 174.990 -0.022 0.000 1.289 195 C CA 0.773 59.765 59.018 -0.043 0.000 2.047 195 C CB -0.128 27.580 27.740 -0.053 0.000 2.568 195 C HN 1.173 nan 8.230 nan 0.000 0.573 196 T N 4.533 119.078 114.554 -0.015 0.000 2.883 196 T HA 0.585 4.944 4.350 0.014 0.000 0.296 196 T C -0.918 173.789 174.700 0.011 0.000 1.117 196 T CA -0.808 61.291 62.100 -0.002 0.000 1.006 196 T CB 0.961 69.826 68.868 -0.005 0.000 1.191 196 T HN 0.627 nan 8.240 nan 0.000 0.508 197 L N 2.093 123.334 121.223 0.031 0.000 2.307 197 L HA 0.573 4.921 4.340 0.014 0.000 0.282 197 L C -0.054 176.872 176.870 0.094 0.000 1.051 197 L CA -0.879 54.005 54.840 0.073 0.000 0.804 197 L CB 1.053 43.176 42.059 0.105 0.000 1.197 197 L HN 0.692 nan 8.230 nan 0.000 0.431 198 N N 3.687 122.465 118.700 0.131 0.000 2.235 198 N HA 0.686 5.434 4.740 0.014 0.000 0.293 198 N C -1.192 174.462 175.510 0.240 0.000 1.083 198 N CA -0.296 52.807 53.050 0.089 0.000 0.801 198 N CB 2.977 41.481 38.487 0.028 0.000 1.559 198 N HN 0.438 nan 8.380 nan 0.000 0.472 199 F N 0.000 119.940 119.950 -0.016 0.000 2.286 199 F HA 0.000 4.535 4.527 0.014 0.000 0.279 199 F CA 0.000 57.991 58.000 -0.015 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