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 1b6m_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVIEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGXTLNF 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 0.000 177.308 177.300 0.013 0.000 1.155 101 P CA 0.000 63.117 63.100 0.027 0.000 0.800 101 P CB 0.000 31.721 31.700 0.035 0.000 0.726 102 Q N 0.766 120.578 119.800 0.020 0.000 2.333 102 Q HA 0.636 4.975 4.340 -0.001 0.000 0.265 102 Q C -0.978 175.037 176.000 0.024 0.000 0.989 102 Q CA -0.630 55.184 55.803 0.018 0.000 0.842 102 Q CB 0.939 29.691 28.738 0.024 0.000 1.262 102 Q HN 0.369 nan 8.270 nan 0.000 0.451 103 I N 3.924 124.503 120.570 0.014 0.000 2.339 103 I HA 0.264 4.434 4.170 -0.001 0.000 0.290 103 I C 0.552 176.674 176.117 0.009 0.000 0.994 103 I CA -0.712 60.599 61.300 0.019 0.000 1.191 103 I CB 1.681 39.685 38.000 0.007 0.000 1.343 103 I HN 0.659 nan 8.210 nan 0.000 0.458 104 T N 3.746 118.320 114.554 0.033 0.000 2.849 104 T HA 0.449 4.799 4.350 -0.001 0.000 0.284 104 T C 0.542 175.202 174.700 -0.068 0.000 1.004 104 T CA -0.681 61.408 62.100 -0.018 0.000 1.021 104 T CB 1.342 70.274 68.868 0.106 0.000 1.013 104 T HN 0.476 nan 8.240 nan 0.000 0.527 105 L N 0.072 121.156 121.223 -0.232 0.000 2.791 105 L HA 0.300 4.639 4.340 -0.001 0.000 0.239 105 L C 1.211 177.975 176.870 -0.177 0.000 1.203 105 L CA -0.547 54.178 54.840 -0.192 0.000 1.002 105 L CB -0.429 41.502 42.059 -0.214 0.000 1.295 105 L HN 0.773 nan 8.230 nan 0.000 0.504 106 W N 1.256 122.551 121.300 -0.009 0.000 2.374 106 W HA -0.084 4.575 4.660 -0.003 0.000 0.288 106 W C 1.170 177.684 176.519 -0.010 0.000 1.218 106 W CA 0.600 57.940 57.345 -0.009 0.000 1.245 106 W CB 0.172 29.629 29.460 -0.006 0.000 1.126 106 W HN 0.042 nan 8.180 nan 0.000 0.545 107 K N -0.461 120.056 120.400 0.195 0.000 2.378 107 K HA 0.419 4.739 4.320 -0.001 0.000 0.244 107 K C -0.323 176.309 176.600 0.052 0.000 1.039 107 K CA -1.192 55.161 56.287 0.109 0.000 0.863 107 K CB 1.471 34.031 32.500 0.101 0.000 1.326 107 K HN -0.359 nan 8.250 nan 0.000 0.460 108 R N 2.253 122.773 120.500 0.033 0.000 2.522 108 R HA 0.055 4.395 4.340 -0.001 0.000 0.284 108 R C -1.988 174.320 176.300 0.013 0.000 1.032 108 R CA -1.150 54.957 56.100 0.012 0.000 1.049 108 R CB -0.075 30.230 30.300 0.008 0.000 0.956 108 R HN 0.301 nan 8.270 nan 0.000 0.422 109 P HA 0.031 nan 4.420 nan 0.000 0.249 109 P C -0.781 176.520 177.300 0.002 0.000 1.737 109 P CA 0.296 63.398 63.100 0.002 0.000 1.128 109 P CB 0.108 31.802 31.700 -0.010 0.000 1.942 110 L N 3.540 124.768 121.223 0.008 0.000 2.289 110 L HA 0.489 4.828 4.340 -0.001 0.000 0.285 110 L C 0.828 177.704 176.870 0.009 0.000 1.049 110 L CA -0.832 54.012 54.840 0.007 0.000 0.804 110 L CB 1.648 43.712 42.059 0.008 0.000 1.195 110 L HN 0.128 nan 8.230 nan 0.000 0.428 111 V N -0.623 119.295 119.914 0.007 0.000 3.102 111 V HA 0.618 4.738 4.120 -0.001 0.000 0.312 111 V C -0.098 176.002 176.094 0.010 0.000 1.135 111 V CA -0.657 61.650 62.300 0.011 0.000 1.022 111 V CB 1.934 33.764 31.823 0.011 0.000 1.056 111 V HN 0.614 nan 8.190 nan 0.000 0.436 112 T N 4.119 118.682 114.554 0.014 0.000 2.817 112 T HA 0.697 5.046 4.350 -0.001 0.000 0.293 112 T C -0.014 174.695 174.700 0.014 0.000 0.964 112 T CA 0.117 62.224 62.100 0.012 0.000 1.085 112 T CB 0.483 69.358 68.868 0.012 0.000 0.921 112 T HN 0.947 nan 8.240 nan 0.000 0.502 113 I N 0.044 120.619 120.570 0.008 0.000 2.892 113 I HA 0.772 4.942 4.170 -0.001 0.000 0.306 113 I C -0.541 175.578 176.117 0.003 0.000 1.078 113 I CA -1.513 59.792 61.300 0.009 0.000 1.032 113 I CB 2.360 40.363 38.000 0.005 0.000 1.229 113 I HN 0.396 nan 8.210 nan 0.000 0.435 114 R N 4.490 124.992 120.500 0.004 0.000 2.439 114 R HA 0.751 5.090 4.340 -0.001 0.000 0.310 114 R C -1.885 174.411 176.300 -0.008 0.000 0.955 114 R CA -0.646 55.452 56.100 -0.003 0.000 0.853 114 R CB 1.806 32.106 30.300 0.000 0.000 1.171 114 R HN 0.918 nan 8.270 nan 0.000 0.449 115 I N 3.329 123.888 120.570 -0.017 0.000 2.571 115 I HA 0.355 4.524 4.170 -0.001 0.000 0.289 115 I C 0.323 176.417 176.117 -0.039 0.000 1.115 115 I CA 0.070 61.353 61.300 -0.027 0.000 1.045 115 I CB 1.918 39.898 38.000 -0.034 0.000 1.238 115 I HN 0.904 nan 8.210 nan 0.000 0.424 116 G N 4.682 113.458 108.800 -0.041 0.000 2.249 116 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.273 116 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.273 116 G C 1.030 175.911 174.900 -0.033 0.000 1.036 116 G CA 0.514 45.586 45.100 -0.046 0.000 0.824 116 G HN 2.081 nan 8.290 nan 0.000 0.504 117 G N -2.161 106.625 108.800 -0.023 0.000 2.179 117 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.260 117 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.260 117 G C 0.239 175.129 174.900 -0.016 0.000 0.977 117 G CA 1.144 46.234 45.100 -0.017 0.000 0.641 117 G HN 1.174 nan 8.290 nan 0.000 0.533 118 Q N -0.533 119.254 119.800 -0.021 0.000 2.301 118 Q HA 0.737 5.076 4.340 -0.001 0.000 0.267 118 Q C -0.095 175.896 176.000 -0.015 0.000 1.035 118 Q CA -0.817 54.975 55.803 -0.018 0.000 0.856 118 Q CB 1.972 30.696 28.738 -0.024 0.000 1.337 118 Q HN 0.297 nan 8.270 nan 0.000 0.450 119 L N 1.996 123.212 121.223 -0.011 0.000 2.295 119 L HA 0.539 4.879 4.340 -0.001 0.000 0.285 119 L C -0.280 176.585 176.870 -0.009 0.000 1.035 119 L CA -0.348 54.487 54.840 -0.007 0.000 0.806 119 L CB 0.935 42.992 42.059 -0.004 0.000 1.214 119 L HN 0.453 nan 8.230 nan 0.000 0.426 120 K N 2.103 122.498 120.400 -0.007 0.000 2.480 120 K HA 0.467 4.787 4.320 -0.001 0.000 0.258 120 K C -1.235 175.362 176.600 -0.004 0.000 0.990 120 K CA -1.036 55.246 56.287 -0.008 0.000 0.857 120 K CB 2.470 34.962 32.500 -0.013 0.000 1.384 120 K HN 0.352 nan 8.250 nan 0.000 0.446 121 E N 1.004 121.201 120.200 -0.004 0.000 2.174 121 E HA 0.489 4.838 4.350 -0.001 0.000 0.282 121 E C -1.095 175.503 176.600 -0.003 0.000 0.992 121 E CA -0.430 55.969 56.400 -0.001 0.000 0.803 121 E CB 1.868 31.568 29.700 -0.001 0.000 1.090 121 E HN 0.640 nan 8.360 nan 0.000 0.396 122 A N 3.040 125.859 122.820 -0.002 0.000 2.454 122 A HA 0.575 4.895 4.320 -0.001 0.000 0.302 122 A C -1.212 176.369 177.584 -0.004 0.000 1.079 122 A CA -0.754 51.280 52.037 -0.004 0.000 0.731 122 A CB 1.196 20.193 19.000 -0.005 0.000 1.299 122 A HN 0.479 nan 8.150 nan 0.000 0.413 123 L N 1.730 122.949 121.223 -0.007 0.000 2.264 123 L HA 0.523 4.862 4.340 -0.001 0.000 0.289 123 L C -1.061 175.802 176.870 -0.011 0.000 1.044 123 L CA -0.484 54.351 54.840 -0.009 0.000 0.807 123 L CB 0.790 42.843 42.059 -0.011 0.000 1.192 123 L HN 0.550 nan 8.230 nan 0.000 0.425 124 L N 5.205 126.420 121.223 -0.012 0.000 2.407 124 L HA 0.266 4.605 4.340 -0.001 0.000 0.282 124 L C -0.323 176.535 176.870 -0.019 0.000 1.110 124 L CA 0.403 55.233 54.840 -0.016 0.000 0.863 124 L CB 0.032 42.080 42.059 -0.018 0.000 1.207 124 L HN 0.560 nan 8.230 nan 0.000 0.454 125 D N 1.198 121.587 120.400 -0.019 0.000 2.461 125 D HA 0.172 4.812 4.640 -0.001 0.000 0.240 125 D C 1.178 177.465 176.300 -0.021 0.000 1.094 125 D CA -0.172 53.815 54.000 -0.022 0.000 0.868 125 D CB 1.213 41.999 40.800 -0.023 0.000 1.062 125 D HN 0.602 nan 8.370 nan 0.000 0.530 126 T N -0.124 114.417 114.554 -0.022 0.000 3.035 126 T HA 0.038 4.388 4.350 -0.001 0.000 0.268 126 T C 1.635 176.324 174.700 -0.018 0.000 1.109 126 T CA 0.590 62.679 62.100 -0.017 0.000 1.119 126 T CB 0.079 68.938 68.868 -0.014 0.000 0.900 126 T HN 0.311 nan 8.240 nan 0.000 0.503 127 G N 0.508 109.293 108.800 -0.024 0.000 3.042 127 G HA2 0.525 4.485 3.960 -0.001 0.000 0.212 127 G HA3 0.525 4.485 3.960 -0.001 0.000 0.212 127 G C 0.375 175.258 174.900 -0.028 0.000 1.166 127 G CA -0.015 45.069 45.100 -0.027 0.000 0.767 127 G HN 0.790 nan 8.290 nan 0.000 0.546 128 A N 0.357 123.162 122.820 -0.025 0.000 2.271 128 A HA 0.542 4.862 4.320 -0.001 0.000 0.317 128 A C 0.574 178.148 177.584 -0.016 0.000 1.245 128 A CA -0.482 51.540 52.037 -0.025 0.000 0.857 128 A CB 0.909 19.895 19.000 -0.023 0.000 1.175 128 A HN 0.027 nan 8.150 nan 0.000 0.512 129 D N 0.904 121.294 120.400 -0.016 0.000 2.144 129 D HA -0.036 4.603 4.640 -0.001 0.000 0.200 129 D C 0.136 176.436 176.300 0.000 0.000 0.978 129 D CA 1.557 55.554 54.000 -0.006 0.000 0.833 129 D CB 0.295 41.092 40.800 -0.004 0.000 0.961 129 D HN 0.644 nan 8.370 nan 0.000 0.470 130 D N -0.860 119.539 120.400 -0.002 0.000 2.467 130 D HA 0.278 4.918 4.640 -0.001 0.000 0.245 130 D C -0.374 175.929 176.300 0.004 0.000 1.038 130 D CA -0.359 53.645 54.000 0.007 0.000 1.038 130 D CB 1.478 42.286 40.800 0.014 0.000 1.278 130 D HN -0.267 nan 8.370 nan 0.000 0.564 131 T N 0.542 115.104 114.554 0.013 0.000 2.771 131 T HA 0.445 4.794 4.350 -0.001 0.000 0.281 131 T C -0.257 174.451 174.700 0.014 0.000 0.982 131 T CA -0.512 61.594 62.100 0.010 0.000 0.978 131 T CB 1.028 69.905 68.868 0.015 0.000 0.930 131 T HN 0.041 nan 8.240 nan 0.000 0.447 132 V N 5.499 125.415 119.914 0.004 0.000 2.444 132 V HA 0.497 4.617 4.120 -0.001 0.000 0.294 132 V C -0.483 175.609 176.094 -0.004 0.000 1.022 132 V CA -0.949 61.353 62.300 0.003 0.000 0.850 132 V CB 1.433 33.253 31.823 -0.005 0.000 0.992 132 V HN 0.717 nan 8.190 nan 0.000 0.426 133 I N 3.671 124.239 120.570 -0.005 0.000 2.493 133 I HA 0.394 4.563 4.170 -0.001 0.000 0.298 133 I C 0.712 176.815 176.117 -0.023 0.000 0.998 133 I CA -0.711 60.579 61.300 -0.017 0.000 1.137 133 I CB 1.973 39.957 38.000 -0.027 0.000 1.310 133 I HN 0.870 nan 8.210 nan 0.000 0.445 134 E N 3.456 123.641 120.200 -0.025 0.000 2.436 134 E HA -0.066 4.283 4.350 -0.001 0.000 0.262 134 E C -0.262 176.316 176.600 -0.037 0.000 1.063 134 E CA -0.457 55.926 56.400 -0.027 0.000 0.944 134 E CB 0.604 30.289 29.700 -0.024 0.000 0.950 134 E HN 0.404 nan 8.360 nan 0.000 0.444 135 E N 2.646 122.824 120.200 -0.037 0.000 2.820 135 E HA -0.064 4.286 4.350 -0.001 0.000 0.251 135 E C -0.523 176.046 176.600 -0.052 0.000 0.944 135 E CA 0.888 57.260 56.400 -0.046 0.000 0.955 135 E CB -0.047 29.629 29.700 -0.041 0.000 0.904 135 E HN 0.542 nan 8.360 nan 0.000 0.513 136 M N 2.475 122.033 119.600 -0.070 0.000 2.471 136 M HA 0.416 4.896 4.480 -0.001 0.000 0.284 136 M C -1.133 175.108 176.300 -0.099 0.000 1.203 136 M CA -0.675 54.579 55.300 -0.078 0.000 0.915 136 M CB 1.702 34.252 32.600 -0.083 0.000 1.734 136 M HN 0.068 nan 8.290 nan 0.000 0.485 137 N N 3.164 121.818 118.700 -0.075 0.000 2.739 137 N HA 0.314 5.054 4.740 -0.001 0.000 0.266 137 N C -1.326 174.128 175.510 -0.093 0.000 1.168 137 N CA 0.037 53.050 53.050 -0.062 0.000 1.055 137 N CB 0.264 38.737 38.487 -0.023 0.000 1.393 137 N HN 0.556 nan 8.380 nan 0.000 0.514 138 L N 3.715 124.820 121.223 -0.198 0.000 2.292 138 L HA 0.397 4.737 4.340 -0.001 0.000 0.284 138 L C -1.518 175.285 176.870 -0.111 0.000 1.065 138 L CA -1.538 53.138 54.840 -0.274 0.000 0.806 138 L CB 0.978 42.649 42.059 -0.647 0.000 1.175 138 L HN 0.203 nan 8.230 nan 0.000 0.431 139 P HA 0.432 nan 4.420 nan 0.000 0.276 139 P C -0.145 177.271 177.300 0.194 0.000 1.261 139 P CA 0.024 63.183 63.100 0.098 0.000 0.800 139 P CB 1.286 33.020 31.700 0.057 0.000 1.066 140 G N -1.861 107.079 108.800 0.234 0.000 2.555 140 G HA2 0.345 4.305 3.960 -0.001 0.000 0.686 140 G HA3 0.345 4.305 3.960 -0.001 0.000 0.686 140 G C -0.566 174.522 174.900 0.313 0.000 1.275 140 G CA -0.291 44.962 45.100 0.255 0.000 0.871 140 G HN 0.661 nan 8.290 nan 0.000 0.603 141 K N 0.328 120.824 120.400 0.160 0.000 2.237 141 K HA 0.698 5.018 4.320 -0.001 0.000 0.270 141 K C 0.475 177.063 176.600 -0.021 0.000 1.015 141 K CA 0.683 56.973 56.287 0.004 0.000 0.949 141 K CB 0.585 33.046 32.500 -0.065 0.000 0.976 141 K HN 1.852 nan 8.250 nan 0.000 0.472 142 W N -1.893 119.248 121.300 -0.265 0.000 3.029 142 W HA 0.761 5.422 4.660 0.002 0.000 0.339 142 W C -0.473 175.886 176.519 -0.267 0.000 1.198 142 W CA -0.765 56.283 57.345 -0.496 0.000 1.148 142 W CB 0.620 29.485 29.460 -0.992 0.000 1.451 142 W HN 0.813 nan 8.180 nan 0.000 0.564 143 K N 2.400 122.871 120.400 0.118 0.000 2.324 143 K HA 0.616 4.936 4.320 -0.001 0.000 0.253 143 K C -2.855 173.922 176.600 0.294 0.000 0.932 143 K CA -1.703 54.628 56.287 0.073 0.000 0.799 143 K CB 1.192 33.694 32.500 0.004 0.000 1.154 143 K HN 0.364 nan 8.250 nan 0.000 0.425 144 P HA 0.268 nan 4.420 nan 0.000 0.271 144 P C -0.971 176.415 177.300 0.145 0.000 1.216 144 P CA -0.018 63.260 63.100 0.295 0.000 0.776 144 P CB 0.859 32.711 31.700 0.253 0.000 0.881 145 K N 2.337 122.805 120.400 0.114 0.000 2.551 145 K HA 0.513 4.833 4.320 -0.001 0.000 0.269 145 K C -1.264 175.392 176.600 0.094 0.000 0.949 145 K CA -0.753 55.587 56.287 0.090 0.000 0.849 145 K CB 1.626 34.175 32.500 0.082 0.000 1.411 145 K HN 0.333 nan 8.250 nan 0.000 0.432 146 M N 5.158 124.828 119.600 0.118 0.000 2.190 146 M HA 0.401 4.881 4.480 -0.001 0.000 0.312 146 M C -0.446 176.023 176.300 0.281 0.000 0.990 146 M CA -0.717 54.696 55.300 0.188 0.000 0.927 146 M CB 1.004 33.702 32.600 0.163 0.000 1.571 146 M HN 0.567 nan 8.290 nan 0.000 0.427 147 I N -0.214 120.485 120.570 0.215 0.000 2.603 147 I HA 0.978 5.148 4.170 -0.001 0.000 0.300 147 I C 0.135 176.120 176.117 -0.220 0.000 1.017 147 I CA -0.805 60.534 61.300 0.065 0.000 1.098 147 I CB 2.108 40.108 38.000 0.000 0.000 1.279 147 I HN 0.639 nan 8.210 nan 0.000 0.437 148 G N 2.545 110.952 108.800 -0.655 0.000 2.416 148 G HA2 0.722 4.682 3.960 -0.001 0.000 0.329 148 G HA3 0.722 4.682 3.960 -0.001 0.000 0.329 148 G C -0.529 174.055 174.900 -0.527 0.000 1.173 148 G CA -0.567 43.824 45.100 -1.181 0.000 0.929 148 G HN 1.055 nan 8.290 nan 0.000 0.475 149 G N 0.012 108.577 108.800 -0.391 0.000 3.243 149 G HA2 0.438 4.398 3.960 -0.001 0.000 0.248 149 G HA3 0.438 4.398 3.960 -0.001 0.000 0.248 149 G C 0.562 175.362 174.900 -0.166 0.000 1.267 149 G CA -0.511 44.464 45.100 -0.210 0.000 0.906 149 G HN 0.415 nan 8.290 nan 0.000 0.592 150 I N 1.024 121.534 120.570 -0.100 0.000 2.127 150 I HA 0.011 4.180 4.170 -0.001 0.000 0.241 150 I C 2.688 178.776 176.117 -0.047 0.000 1.075 150 I CA 2.145 63.405 61.300 -0.066 0.000 1.334 150 I CB -0.352 37.621 38.000 -0.046 0.000 1.040 150 I HN 0.489 nan 8.210 nan 0.000 0.405 151 G N -1.057 107.719 108.800 -0.039 0.000 3.181 151 G HA2 0.488 4.448 3.960 -0.001 0.000 0.219 151 G HA3 0.488 4.448 3.960 -0.001 0.000 0.219 151 G C 0.624 175.529 174.900 0.010 0.000 1.182 151 G CA 0.514 45.607 45.100 -0.012 0.000 0.791 151 G HN 0.785 nan 8.290 nan 0.000 0.537 152 G N -0.854 107.940 108.800 -0.010 0.000 2.270 152 G HA2 0.179 4.139 3.960 -0.001 0.000 0.268 152 G HA3 0.179 4.139 3.960 -0.001 0.000 0.268 152 G C -1.203 173.690 174.900 -0.012 0.000 1.312 152 G CA -1.122 44.024 45.100 0.078 0.000 1.050 152 G HN 0.132 nan 8.290 nan 0.000 0.474 153 F N 0.686 120.637 119.950 0.001 0.000 2.470 153 F HA 0.831 5.357 4.527 -0.002 0.000 0.329 153 F C 0.956 176.757 175.800 0.001 0.000 1.072 153 F CA -0.543 57.459 58.000 0.002 0.000 0.989 153 F CB 1.868 40.870 39.000 0.004 0.000 1.193 153 F HN 0.629 nan 8.300 nan 0.000 0.481 154 I N -1.080 119.594 120.570 0.172 0.000 2.828 154 I HA 0.593 4.763 4.170 -0.001 0.000 0.302 154 I C -1.399 174.777 176.117 0.099 0.000 1.101 154 I CA -1.200 60.159 61.300 0.098 0.000 1.031 154 I CB 2.332 40.355 38.000 0.039 0.000 1.231 154 I HN 0.407 nan 8.210 nan 0.000 0.427 155 K N 4.228 124.667 120.400 0.064 0.000 2.234 155 K HA 0.628 4.948 4.320 -0.001 0.000 0.282 155 K C -0.534 176.075 176.600 0.016 0.000 1.039 155 K CA -0.652 55.664 56.287 0.049 0.000 0.928 155 K CB 1.826 34.348 32.500 0.036 0.000 1.039 155 K HN 0.592 nan 8.250 nan 0.000 0.470 156 V N -0.232 119.691 119.914 0.016 0.000 3.130 156 V HA 0.582 4.702 4.120 -0.001 0.000 0.310 156 V C -0.889 175.177 176.094 -0.046 0.000 1.158 156 V CA -1.406 60.884 62.300 -0.017 0.000 1.029 156 V CB 1.964 33.795 31.823 0.014 0.000 1.057 156 V HN 0.665 nan 8.190 nan 0.000 0.436 157 R N 1.500 121.933 120.500 -0.112 0.000 2.295 157 R HA 0.481 4.821 4.340 -0.001 0.000 0.324 157 R C -0.493 175.774 176.300 -0.055 0.000 0.968 157 R CA -0.352 55.619 56.100 -0.215 0.000 0.837 157 R CB 1.625 31.523 30.300 -0.671 0.000 1.133 157 R HN 0.885 nan 8.270 nan 0.000 0.450 158 Q N 3.486 123.284 119.800 -0.004 0.000 2.296 158 Q HA 0.182 4.522 4.340 -0.001 0.000 0.257 158 Q C -1.369 174.593 176.000 -0.064 0.000 0.942 158 Q CA -0.310 55.512 55.803 0.032 0.000 0.939 158 Q CB 0.652 29.426 28.738 0.060 0.000 1.198 158 Q HN 0.538 nan 8.270 nan 0.000 0.429 159 Y N 2.528 122.893 120.300 0.109 0.000 2.341 159 Y HA 0.319 4.868 4.550 -0.002 0.000 0.338 159 Y C -0.306 175.636 175.900 0.071 0.000 0.965 159 Y CA -0.864 57.300 58.100 0.107 0.000 1.108 159 Y CB 1.606 40.116 38.460 0.082 0.000 1.180 159 Y HN 0.607 nan 8.280 nan 0.000 0.458 160 D N 2.233 122.749 120.400 0.193 0.000 2.268 160 D HA 0.184 4.824 4.640 -0.001 0.000 0.249 160 D C -0.244 176.122 176.300 0.111 0.000 1.008 160 D CA -0.226 53.847 54.000 0.122 0.000 0.939 160 D CB 1.045 41.892 40.800 0.079 0.000 1.170 160 D HN 0.459 nan 8.370 nan 0.000 0.468 161 Q N 0.062 119.909 119.800 0.078 0.000 2.451 161 Q HA -0.166 4.173 4.340 -0.001 0.000 0.305 161 Q C -0.582 175.454 176.000 0.060 0.000 1.345 161 Q CA 0.640 56.479 55.803 0.060 0.000 0.854 161 Q CB -1.143 27.627 28.738 0.053 0.000 1.162 161 Q HN 0.405 nan 8.270 nan 0.000 0.440 162 I N 2.249 122.856 120.570 0.061 0.000 2.325 162 I HA 0.222 4.392 4.170 -0.001 0.000 0.291 162 I C -1.632 174.500 176.117 0.025 0.000 1.019 162 I CA -2.218 59.106 61.300 0.040 0.000 1.302 162 I CB 0.846 38.865 38.000 0.031 0.000 1.401 162 I HN -0.093 nan 8.210 nan 0.000 0.485 163 P HA 0.208 nan 4.420 nan 0.000 0.276 163 P C -0.710 176.596 177.300 0.009 0.000 1.253 163 P CA -0.101 63.007 63.100 0.015 0.000 0.766 163 P CB 1.348 33.055 31.700 0.012 0.000 0.845 164 V N 3.829 123.751 119.914 0.014 0.000 2.531 164 V HA 0.291 4.411 4.120 -0.001 0.000 0.301 164 V C 0.241 176.348 176.094 0.022 0.000 1.034 164 V CA -0.646 61.661 62.300 0.012 0.000 0.865 164 V CB 1.992 33.822 31.823 0.011 0.000 0.995 164 V HN 0.520 nan 8.190 nan 0.000 0.424 165 E N 4.708 124.920 120.200 0.020 0.000 2.115 165 E HA 0.605 4.954 4.350 -0.001 0.000 0.282 165 E C -0.992 175.633 176.600 0.041 0.000 0.987 165 E CA -0.325 56.094 56.400 0.032 0.000 0.797 165 E CB 0.994 30.706 29.700 0.020 0.000 1.086 165 E HN 0.623 nan 8.360 nan 0.000 0.397 169 H N 1.584 120.655 119.070 0.003 0.000 2.519 169 H HA 0.498 5.054 4.556 -0.000 0.000 0.316 169 H C 0.114 175.444 175.328 0.003 0.000 1.065 169 H CA -0.153 55.897 56.048 0.003 0.000 1.264 169 H CB 1.107 30.871 29.762 0.004 0.000 1.413 169 H HN -0.003 nan 8.280 nan 0.000 0.465 170 K N 2.194 122.638 120.400 0.074 0.000 2.326 170 K HA 0.620 4.940 4.320 -0.001 0.000 0.275 170 K C -0.431 176.205 176.600 0.060 0.000 1.018 170 K CA -0.302 56.015 56.287 0.049 0.000 0.962 170 K CB 0.989 33.501 32.500 0.020 0.000 0.953 170 K HN 0.657 nan 8.250 nan 0.000 0.475 171 A N 2.849 125.695 122.820 0.044 0.000 2.602 171 A HA 0.776 5.095 4.320 -0.001 0.000 0.290 171 A C -1.659 175.942 177.584 0.029 0.000 1.114 171 A CA -0.767 51.292 52.037 0.038 0.000 0.683 171 A CB 1.397 20.420 19.000 0.038 0.000 1.281 171 A HN 0.739 nan 8.150 nan 0.000 0.416 172 I N -0.052 120.535 120.570 0.028 0.000 2.710 172 I HA 0.663 4.833 4.170 -0.001 0.000 0.290 172 I C -0.227 175.908 176.117 0.030 0.000 1.318 172 I CA 0.476 61.792 61.300 0.028 0.000 1.045 172 I CB 1.857 39.873 38.000 0.026 0.000 1.307 172 I HN 1.510 nan 8.210 nan 0.000 0.424 173 G N 3.699 112.521 108.800 0.036 0.000 2.428 173 G HA2 0.284 4.243 3.960 -0.001 0.000 0.305 173 G HA3 0.284 4.243 3.960 -0.001 0.000 0.305 173 G C -1.324 173.609 174.900 0.054 0.000 1.260 173 G CA -0.501 44.623 45.100 0.040 0.000 0.853 173 G HN 0.448 nan 8.290 nan 0.000 0.480 174 T N 0.462 115.050 114.554 0.056 0.000 2.851 174 T HA 0.497 4.846 4.350 -0.001 0.000 0.298 174 T C -0.193 174.553 174.700 0.076 0.000 0.977 174 T CA 0.114 62.260 62.100 0.075 0.000 1.126 174 T CB 1.178 70.085 68.868 0.065 0.000 0.916 174 T HN 0.573 nan 8.240 nan 0.000 0.529 175 V N 5.216 125.196 119.914 0.110 0.000 2.588 175 V HA 0.429 4.548 4.120 -0.001 0.000 0.304 175 V C -0.264 175.919 176.094 0.148 0.000 1.042 175 V CA -0.902 61.457 62.300 0.097 0.000 0.877 175 V CB 1.725 33.587 31.823 0.064 0.000 0.996 175 V HN 0.717 nan 8.190 nan 0.000 0.425 176 L N 5.126 126.409 121.223 0.100 0.000 2.282 176 L HA 0.646 4.986 4.340 -0.001 0.000 0.288 176 L C -0.578 176.339 176.870 0.078 0.000 1.033 176 L CA -0.757 54.144 54.840 0.102 0.000 0.807 176 L CB 1.734 43.829 42.059 0.059 0.000 1.209 176 L HN 0.331 nan 8.230 nan 0.000 0.423 177 V N 2.430 122.404 119.914 0.100 0.000 2.398 177 V HA 0.903 5.022 4.120 -0.001 0.000 0.286 177 V C 0.458 176.545 176.094 -0.013 0.000 1.026 177 V CA -0.203 62.119 62.300 0.036 0.000 0.868 177 V CB 1.248 33.099 31.823 0.047 0.000 0.982 177 V HN 0.991 nan 8.190 nan 0.000 0.443 178 G N 5.096 113.882 108.800 -0.024 0.000 2.489 178 G HA2 0.527 4.487 3.960 -0.001 0.000 0.305 178 G HA3 0.527 4.487 3.960 -0.001 0.000 0.305 178 G C -3.336 171.548 174.900 -0.027 0.000 1.311 178 G CA -0.908 44.172 45.100 -0.033 0.000 0.813 178 G HN 0.413 nan 8.290 nan 0.000 0.480 179 P HA 0.266 nan 4.420 nan 0.000 0.249 179 P C -0.401 176.891 177.300 -0.013 0.000 1.737 179 P CA 0.384 63.474 63.100 -0.017 0.000 1.128 179 P CB 0.557 32.250 31.700 -0.012 0.000 1.942 180 T N 2.265 116.809 114.554 -0.016 0.000 2.829 180 T HA 0.398 4.747 4.350 -0.001 0.000 0.280 180 T C -1.406 173.285 174.700 -0.015 0.000 0.999 180 T CA -2.436 59.655 62.100 -0.015 0.000 0.983 180 T CB 1.032 69.890 68.868 -0.016 0.000 0.968 180 T HN 0.051 nan 8.240 nan 0.000 0.446 181 P HA 0.080 nan 4.420 nan 0.000 0.221 181 P C -0.036 177.257 177.300 -0.012 0.000 1.150 181 P CA 0.462 63.555 63.100 -0.012 0.000 0.800 181 P CB 0.239 31.933 31.700 -0.011 0.000 0.787 182 V N 0.344 120.250 119.914 -0.013 0.000 2.925 182 V HA 0.270 4.389 4.120 -0.001 0.000 0.311 182 V C -0.219 175.867 176.094 -0.014 0.000 1.104 182 V CA -1.062 61.230 62.300 -0.012 0.000 0.954 182 V CB 2.082 33.898 31.823 -0.012 0.000 1.022 182 V HN -0.087 nan 8.190 nan 0.000 0.427 183 N N 2.975 121.668 118.700 -0.013 0.000 2.470 183 N HA 0.478 5.218 4.740 -0.001 0.000 0.268 183 N C -0.834 174.669 175.510 -0.012 0.000 1.136 183 N CA 0.088 53.130 53.050 -0.013 0.000 0.961 183 N CB 1.379 39.858 38.487 -0.013 0.000 1.067 183 N HN 0.548 nan 8.380 nan 0.000 0.468 184 I N 3.320 123.883 120.570 -0.011 0.000 2.389 184 I HA 0.284 4.454 4.170 -0.001 0.000 0.288 184 I C -0.206 175.906 176.117 -0.009 0.000 0.999 184 I CA -0.722 60.571 61.300 -0.012 0.000 1.129 184 I CB 1.550 39.541 38.000 -0.016 0.000 1.288 184 I HN 0.161 nan 8.210 nan 0.000 0.444 185 I N 5.699 126.263 120.570 -0.009 0.000 2.297 185 I HA 0.340 4.509 4.170 -0.001 0.000 0.291 185 I C 0.905 177.017 176.117 -0.008 0.000 1.033 185 I CA 0.110 61.407 61.300 -0.006 0.000 1.253 185 I CB 0.625 38.621 38.000 -0.006 0.000 1.396 185 I HN 0.608 nan 8.210 nan 0.000 0.476 186 G N 5.832 114.629 108.800 -0.005 0.000 2.537 186 G HA2 0.355 4.314 3.960 -0.001 0.000 0.297 186 G HA3 0.355 4.314 3.960 -0.001 0.000 0.297 186 G C 0.899 175.796 174.900 -0.005 0.000 1.310 186 G CA -0.519 44.577 45.100 -0.007 0.000 1.027 186 G HN 0.571 nan 8.290 nan 0.000 0.505 187 R N 0.170 120.667 120.500 -0.005 0.000 2.159 187 R HA -0.132 4.207 4.340 -0.001 0.000 0.237 187 R C 2.373 178.674 176.300 0.001 0.000 1.131 187 R CA 1.397 57.495 56.100 -0.003 0.000 0.982 187 R CB -0.169 30.129 30.300 -0.002 0.000 0.868 187 R HN 0.703 nan 8.270 nan 0.000 0.453 188 N N 0.825 119.528 118.700 0.005 0.000 2.205 188 N HA -0.185 4.554 4.740 -0.001 0.000 0.186 188 N C 1.395 176.912 175.510 0.011 0.000 1.015 188 N CA 1.389 54.445 53.050 0.011 0.000 0.862 188 N CB -0.075 38.421 38.487 0.016 0.000 0.986 188 N HN 0.173 nan 8.380 nan 0.000 0.429 189 L N 0.230 121.458 121.223 0.008 0.000 2.470 189 L HA 0.318 4.658 4.340 -0.001 0.000 0.219 189 L C 2.422 179.291 176.870 -0.001 0.000 1.071 189 L CA 0.267 55.111 54.840 0.008 0.000 0.850 189 L CB -0.345 41.720 42.059 0.010 0.000 1.040 189 L HN 0.025 nan 8.230 nan 0.000 0.475 190 L N -0.613 120.605 121.223 -0.008 0.000 2.083 190 L HA -0.202 4.137 4.340 -0.001 0.000 0.209 190 L C 2.465 179.323 176.870 -0.021 0.000 1.083 190 L CA 1.827 56.655 54.840 -0.020 0.000 0.752 190 L CB -1.056 40.991 42.059 -0.020 0.000 0.899 190 L HN 0.422 nan 8.230 nan 0.000 0.433 191 T N -3.418 111.131 114.554 -0.009 0.000 2.833 191 T HA -0.233 4.116 4.350 -0.001 0.000 0.269 191 T C 1.730 176.429 174.700 -0.002 0.000 1.054 191 T CA 1.013 63.109 62.100 -0.006 0.000 1.135 191 T CB -0.279 68.589 68.868 -0.000 0.000 0.869 191 T HN 0.386 nan 8.240 nan 0.000 0.466 192 Q N 0.842 120.644 119.800 0.003 0.000 2.297 192 Q HA 0.146 4.485 4.340 -0.001 0.000 0.204 192 Q C 2.157 178.168 176.000 0.018 0.000 0.962 192 Q CA 1.082 56.893 55.803 0.014 0.000 0.879 192 Q CB -0.357 28.394 28.738 0.021 0.000 0.947 192 Q HN 0.858 nan 8.270 nan 0.000 0.462 193 I N -3.969 116.596 120.570 -0.009 0.000 3.904 193 I HA 0.392 4.561 4.170 -0.001 0.000 0.333 193 I C 0.712 176.778 176.117 -0.085 0.000 1.361 193 I CA -0.045 61.228 61.300 -0.044 0.000 1.116 193 I CB -0.178 37.744 38.000 -0.130 0.000 1.028 193 I HN 0.041 nan 8.210 nan 0.000 0.398 197 L N 1.678 122.917 121.223 0.027 0.000 2.307 197 L HA 0.666 5.006 4.340 -0.001 0.000 0.282 197 L C -0.522 176.399 176.870 0.085 0.000 1.051 197 L CA -0.764 54.119 54.840 0.072 0.000 0.804 197 L CB 1.230 43.358 42.059 0.115 0.000 1.197 197 L HN 0.725 nan 8.230 nan 0.000 0.431 198 N N 3.334 122.104 118.700 0.115 0.000 2.310 198 N HA 0.725 5.464 4.740 -0.001 0.000 0.292 198 N C -1.198 174.427 175.510 0.191 0.000 1.049 198 N CA -0.458 52.628 53.050 0.061 0.000 0.849 198 N CB 2.025 40.517 38.487 0.008 0.000 1.532 198 N HN 0.401 nan 8.380 nan 0.000 0.479 199 F N 0.000 119.931 119.950 -0.032 0.000 2.286 199 F HA 0.000 4.528 4.527 0.002 0.000 0.279 199 F CA 0.000 57.980 58.000 -0.034 0.000 1.383 199 F CB 0.000 38.974 39.000 -0.044 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574