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 1kaf_1_A DATA FIRST_RESID 104 DATA SEQUENCE MEITSDMEED KDLMLKLLDK NGFVLKKVEI YRSNYLAILE KRTNGIRNFE DATA SEQUENCE INNNGNMRIF GYKMMEHHIQ KFTDIGMSCK IAKNGNVYLD IKRSAENIEA DATA SEQUENCE VITVASEL 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 104 M HA 0.000 nan 4.480 nan 0.000 0.227 104 M C 0.000 176.258 176.300 -0.070 0.000 1.140 104 M CA 0.000 55.253 55.300 -0.079 0.000 0.988 104 M CB 0.000 32.542 32.600 -0.097 0.000 1.302 105 E N 2.254 122.407 120.200 -0.078 0.000 2.683 105 E HA 0.490 4.847 4.350 0.012 0.000 0.224 105 E C -1.181 175.379 176.600 -0.066 0.000 1.046 105 E CA -0.274 56.091 56.400 -0.059 0.000 0.811 105 E CB 0.653 30.323 29.700 -0.050 0.000 1.296 105 E HN 0.440 nan 8.360 nan 0.000 0.421 106 I N 3.436 123.965 120.570 -0.068 0.000 2.331 106 I HA 0.154 4.331 4.170 0.012 0.000 0.292 106 I C 1.035 177.152 176.117 -0.000 0.000 0.998 106 I CA -0.403 60.860 61.300 -0.061 0.000 1.267 106 I CB 0.962 38.897 38.000 -0.109 0.000 1.386 106 I HN 0.425 nan 8.210 nan 0.000 0.476 107 T N 1.699 116.267 114.554 0.024 0.000 2.874 107 T HA 0.259 4.616 4.350 0.012 0.000 0.281 107 T C 1.214 175.949 174.700 0.058 0.000 0.994 107 T CA -0.548 61.572 62.100 0.034 0.000 1.015 107 T CB 1.257 70.142 68.868 0.028 0.000 1.028 107 T HN 0.483 nan 8.240 nan 0.000 0.523 108 S N 0.592 116.318 115.700 0.043 0.000 2.399 108 S HA -0.096 4.381 4.470 0.012 0.000 0.231 108 S C 1.607 176.235 174.600 0.047 0.000 1.022 108 S CA 1.068 59.295 58.200 0.044 0.000 0.983 108 S CB -0.523 62.694 63.200 0.028 0.000 0.803 108 S HN 0.769 nan 8.310 nan 0.000 0.480 109 D N 1.437 121.862 120.400 0.042 0.000 2.117 109 D HA -0.037 4.610 4.640 0.012 0.000 0.197 109 D C 1.864 178.198 176.300 0.057 0.000 0.987 109 D CA 1.008 55.031 54.000 0.039 0.000 0.829 109 D CB -0.273 40.547 40.800 0.033 0.000 0.961 109 D HN 0.365 nan 8.370 nan 0.000 0.460 110 M N 0.403 120.059 119.600 0.094 0.000 2.117 110 M HA -0.146 4.341 4.480 0.012 0.000 0.262 110 M C 2.032 178.435 176.300 0.171 0.000 1.065 110 M CA 1.320 56.718 55.300 0.165 0.000 1.114 110 M CB -0.210 32.524 32.600 0.223 0.000 1.361 110 M HN 0.019 nan 8.290 nan 0.000 0.408 111 E N 0.223 120.525 120.200 0.171 0.000 2.077 111 E HA -0.208 4.149 4.350 0.012 0.000 0.193 111 E C 1.875 178.455 176.600 -0.034 0.000 0.989 111 E CA 1.296 57.742 56.400 0.078 0.000 0.800 111 E CB -0.196 29.565 29.700 0.102 0.000 0.746 111 E HN 0.599 nan 8.360 nan 0.000 0.452 112 E N 0.805 121.004 120.200 -0.002 0.000 2.077 112 E HA -0.182 4.175 4.350 0.012 0.000 0.193 112 E C 1.758 178.335 176.600 -0.040 0.000 0.989 112 E CA 1.111 57.499 56.400 -0.020 0.000 0.800 112 E CB 0.010 29.709 29.700 -0.002 0.000 0.746 112 E HN 0.193 nan 8.360 nan 0.000 0.452 113 D N 0.590 120.974 120.400 -0.027 0.000 2.117 113 D HA -0.157 4.490 4.640 0.012 0.000 0.198 113 D C 1.802 178.052 176.300 -0.084 0.000 0.982 113 D CA 0.845 54.826 54.000 -0.032 0.000 0.828 113 D CB -0.133 40.670 40.800 0.005 0.000 0.967 113 D HN -0.002 nan 8.370 nan 0.000 0.464 114 K N 1.159 121.463 120.400 -0.161 0.000 2.097 114 K HA -0.148 4.179 4.320 0.012 0.000 0.205 114 K C 1.121 177.579 176.600 -0.238 0.000 1.050 114 K CA 1.133 57.236 56.287 -0.306 0.000 0.938 114 K CB -0.112 31.903 32.500 -0.807 0.000 0.718 114 K HN -0.036 nan 8.250 nan 0.000 0.442 115 D N 1.170 121.459 120.400 -0.184 0.000 2.117 115 D HA -0.170 4.477 4.640 0.012 0.000 0.197 115 D C 1.926 178.167 176.300 -0.098 0.000 0.987 115 D CA 0.808 54.732 54.000 -0.126 0.000 0.829 115 D CB -0.167 40.582 40.800 -0.085 0.000 0.961 115 D HN 0.179 nan 8.370 nan 0.000 0.460 116 L N 0.506 121.678 121.223 -0.085 0.000 2.056 116 L HA -0.062 4.285 4.340 0.012 0.000 0.207 116 L C 2.279 179.094 176.870 -0.092 0.000 1.078 116 L CA 1.479 56.277 54.840 -0.070 0.000 0.749 116 L CB -0.629 41.399 42.059 -0.051 0.000 0.901 116 L HN 0.005 nan 8.230 nan 0.000 0.433 117 M N -1.319 118.214 119.600 -0.111 0.000 2.065 117 M HA -0.261 4.226 4.480 0.012 0.000 0.259 117 M C 2.058 178.253 176.300 -0.174 0.000 1.069 117 M CA 2.147 57.356 55.300 -0.150 0.000 1.110 117 M CB -0.239 32.279 32.600 -0.137 0.000 1.328 117 M HN 0.313 nan 8.290 nan 0.000 0.405 118 L N 0.897 122.033 121.223 -0.145 0.000 2.042 118 L HA -0.193 4.154 4.340 0.012 0.000 0.210 118 L C 2.537 179.353 176.870 -0.090 0.000 1.076 118 L CA 1.977 56.746 54.840 -0.118 0.000 0.749 118 L CB -1.131 40.867 42.059 -0.103 0.000 0.893 118 L HN 0.418 nan 8.230 nan 0.000 0.432 119 K N -0.185 120.167 120.400 -0.080 0.000 2.032 119 K HA -0.176 4.151 4.320 0.012 0.000 0.209 119 K C 2.069 178.638 176.600 -0.051 0.000 1.048 119 K CA 1.487 57.741 56.287 -0.055 0.000 0.927 119 K CB -0.167 32.304 32.500 -0.048 0.000 0.712 119 K HN 0.275 nan 8.250 nan 0.000 0.441 120 L N 0.878 122.056 121.223 -0.075 0.000 2.156 120 L HA -0.110 4.237 4.340 0.012 0.000 0.208 120 L C 2.361 179.189 176.870 -0.069 0.000 1.095 120 L CA 0.529 55.327 54.840 -0.070 0.000 0.770 120 L CB -0.246 41.757 42.059 -0.093 0.000 0.914 120 L HN 0.209 nan 8.230 nan 0.000 0.439 121 L N -0.501 120.639 121.223 -0.139 0.000 2.056 121 L HA -0.190 4.157 4.340 0.012 0.000 0.207 121 L C 2.182 179.102 176.870 0.083 0.000 1.078 121 L CA 0.995 55.768 54.840 -0.112 0.000 0.749 121 L CB -0.496 41.404 42.059 -0.264 0.000 0.901 121 L HN 0.249 nan 8.230 nan 0.000 0.433 122 D N 0.095 120.507 120.400 0.020 0.000 2.097 122 D HA -0.201 4.446 4.640 0.012 0.000 0.197 122 D C 2.066 178.387 176.300 0.034 0.000 0.984 122 D CA 1.065 55.083 54.000 0.031 0.000 0.826 122 D CB -0.084 40.718 40.800 0.004 0.000 0.973 122 D HN 0.193 nan 8.370 nan 0.000 0.460 123 K N 0.633 121.047 120.400 0.023 0.000 2.074 123 K HA -0.134 4.193 4.320 0.012 0.000 0.209 123 K C 1.055 177.674 176.600 0.032 0.000 1.048 123 K CA 1.182 57.480 56.287 0.019 0.000 0.926 123 K CB 0.044 32.550 32.500 0.011 0.000 0.713 123 K HN 0.021 nan 8.250 nan 0.000 0.444 124 N N -0.096 118.654 118.700 0.082 0.000 2.314 124 N HA 0.028 4.775 4.740 0.012 0.000 0.200 124 N C 0.324 175.814 175.510 -0.034 0.000 1.135 124 N CA 0.881 53.979 53.050 0.080 0.000 0.835 124 N CB 0.945 39.567 38.487 0.225 0.000 0.989 124 N HN 0.515 nan 8.380 nan 0.000 0.478 125 G N 0.950 109.743 108.800 -0.012 0.000 2.160 125 G HA2 -0.287 3.680 3.960 0.012 0.000 0.251 125 G HA3 -0.287 3.680 3.960 0.012 0.000 0.251 125 G C -0.224 174.596 174.900 -0.134 0.000 1.008 125 G CA -0.319 44.730 45.100 -0.085 0.000 0.724 125 G HN 0.290 nan 8.290 nan 0.000 0.514 126 F N 0.500 120.438 119.950 -0.020 0.000 2.444 126 F HA 0.466 4.997 4.527 0.007 0.000 0.360 126 F C 0.984 176.787 175.800 0.005 0.000 1.106 126 F CA -0.526 57.475 58.000 0.002 0.000 1.170 126 F CB 1.401 40.386 39.000 -0.024 0.000 1.113 126 F HN -0.025 nan 8.300 nan 0.000 0.521 127 V N 5.996 125.998 119.914 0.147 0.000 2.488 127 V HA 0.184 4.311 4.120 0.012 0.000 0.277 127 V C 0.225 176.392 176.094 0.122 0.000 1.046 127 V CA -0.570 61.790 62.300 0.100 0.000 0.986 127 V CB 0.887 32.743 31.823 0.055 0.000 0.989 127 V HN 0.489 nan 8.190 nan 0.000 0.475 128 L N 4.782 126.062 121.223 0.094 0.000 2.307 128 L HA 0.472 4.819 4.340 0.012 0.000 0.284 128 L C 1.287 178.196 176.870 0.065 0.000 1.023 128 L CA -0.484 54.410 54.840 0.089 0.000 0.810 128 L CB 1.505 43.607 42.059 0.073 0.000 1.231 128 L HN 0.630 nan 8.230 nan 0.000 0.423 129 K N 2.907 123.346 120.400 0.064 0.000 2.062 129 K HA -0.028 4.299 4.320 0.012 0.000 0.205 129 K C 0.110 176.735 176.600 0.042 0.000 1.051 129 K CA 1.191 57.506 56.287 0.046 0.000 0.941 129 K CB 0.412 32.937 32.500 0.042 0.000 0.719 129 K HN 0.735 nan 8.250 nan 0.000 0.440 130 K N -2.415 118.015 120.400 0.049 0.000 2.809 130 K HA 0.215 4.542 4.320 0.012 0.000 0.293 130 K C -1.623 175.014 176.600 0.062 0.000 1.061 130 K CA -1.064 55.252 56.287 0.048 0.000 0.837 130 K CB 1.198 33.721 32.500 0.039 0.000 1.524 130 K HN -0.194 nan 8.250 nan 0.000 0.370 131 V N 1.004 120.960 119.914 0.070 0.000 2.604 131 V HA 0.424 4.551 4.120 0.012 0.000 0.305 131 V C -0.788 175.379 176.094 0.121 0.000 1.043 131 V CA -0.599 61.762 62.300 0.102 0.000 0.888 131 V CB 1.577 33.459 31.823 0.097 0.000 0.995 131 V HN 0.721 nan 8.190 nan 0.000 0.429 132 E N 3.901 124.184 120.200 0.138 0.000 2.244 132 E HA 0.627 4.984 4.350 0.012 0.000 0.266 132 E C -1.268 175.418 176.600 0.144 0.000 0.914 132 E CA -0.834 55.636 56.400 0.117 0.000 0.794 132 E CB 3.052 32.790 29.700 0.063 0.000 1.210 132 E HN 0.495 nan 8.360 nan 0.000 0.414 133 I N 2.678 123.295 120.570 0.079 0.000 2.382 133 I HA 0.254 4.431 4.170 0.012 0.000 0.285 133 I C -1.367 174.794 176.117 0.073 0.000 1.007 133 I CA -0.738 60.536 61.300 -0.044 0.000 1.142 133 I CB 0.616 38.527 38.000 -0.149 0.000 1.289 133 I HN 0.449 nan 8.210 nan 0.000 0.453 134 Y N 6.083 126.333 120.300 -0.083 0.000 2.386 134 Y HA 0.418 4.978 4.550 0.016 0.000 0.334 134 Y C 0.421 176.280 175.900 -0.069 0.000 1.002 134 Y CA -1.341 56.723 58.100 -0.059 0.000 1.068 134 Y CB 1.051 39.489 38.460 -0.036 0.000 1.203 134 Y HN 0.541 nan 8.280 nan 0.000 0.443 135 R N 3.643 123.851 120.500 -0.486 0.000 3.516 135 R HA -0.225 4.122 4.340 0.012 0.000 0.271 135 R C 0.192 176.356 176.300 -0.226 0.000 1.098 135 R CA 0.965 56.809 56.100 -0.426 0.000 0.732 135 R CB -2.073 27.886 30.300 -0.569 0.000 1.152 135 R HN 0.785 nan 8.270 nan 0.000 0.455 136 S N -1.775 113.816 115.700 -0.181 0.000 3.698 136 S HA -0.215 4.262 4.470 0.012 0.000 0.338 136 S C -0.202 174.306 174.600 -0.154 0.000 1.089 136 S CA 1.495 59.597 58.200 -0.164 0.000 0.991 136 S CB -0.880 62.242 63.200 -0.129 0.000 0.909 136 S HN 0.694 nan 8.310 nan 0.000 0.485 137 N N -0.851 117.769 118.700 -0.134 0.000 2.229 137 N HA 0.565 5.312 4.740 0.012 0.000 0.298 137 N C -1.146 174.334 175.510 -0.050 0.000 1.114 137 N CA -0.714 52.302 53.050 -0.058 0.000 0.776 137 N CB 1.154 39.648 38.487 0.012 0.000 1.501 137 N HN 0.185 nan 8.380 nan 0.000 0.474 138 Y N 1.360 121.689 120.300 0.048 0.000 2.326 138 Y HA 0.411 4.967 4.550 0.010 0.000 0.337 138 Y C -0.359 175.581 175.900 0.066 0.000 1.023 138 Y CA -0.667 57.465 58.100 0.054 0.000 1.143 138 Y CB 0.859 39.343 38.460 0.040 0.000 1.183 138 Y HN 0.166 nan 8.280 nan 0.000 0.485 139 L N 4.254 125.628 121.223 0.251 0.000 2.343 139 L HA 0.621 4.968 4.340 0.012 0.000 0.278 139 L C -0.402 176.561 176.870 0.155 0.000 0.996 139 L CA -1.000 53.944 54.840 0.173 0.000 0.831 139 L CB 1.627 43.760 42.059 0.123 0.000 1.232 139 L HN 0.634 nan 8.230 nan 0.000 0.413 140 A N 5.532 128.444 122.820 0.154 0.000 2.316 140 A HA 0.611 4.938 4.320 0.012 0.000 0.311 140 A C -0.139 177.538 177.584 0.155 0.000 1.339 140 A CA -0.298 51.819 52.037 0.134 0.000 0.960 140 A CB -0.173 18.896 19.000 0.114 0.000 1.152 140 A HN 0.696 nan 8.150 nan 0.000 0.547 141 I N 3.982 124.623 120.570 0.118 0.000 2.312 141 I HA 0.130 4.307 4.170 0.012 0.000 0.291 141 I C -0.065 176.123 176.117 0.118 0.000 1.031 141 I CA -0.182 61.183 61.300 0.109 0.000 1.293 141 I CB 0.899 38.942 38.000 0.072 0.000 1.403 141 I HN 0.505 nan 8.210 nan 0.000 0.484 142 L N 6.328 127.636 121.223 0.143 0.000 2.453 142 L HA 0.079 4.426 4.340 0.012 0.000 0.272 142 L C 1.504 178.438 176.870 0.107 0.000 1.182 142 L CA 0.283 55.220 54.840 0.162 0.000 0.858 142 L CB 0.722 42.906 42.059 0.209 0.000 1.120 142 L HN 0.711 nan 8.230 nan 0.000 0.474 143 E N 2.580 122.839 120.200 0.099 0.000 2.140 143 E HA -0.018 4.339 4.350 0.012 0.000 0.191 143 E C 0.029 176.666 176.600 0.060 0.000 0.973 143 E CA 0.638 57.077 56.400 0.066 0.000 0.829 143 E CB 0.456 30.189 29.700 0.055 0.000 0.781 143 E HN 0.491 nan 8.360 nan 0.000 0.466 144 K N 1.642 122.088 120.400 0.076 0.000 2.414 144 K HA 0.313 4.640 4.320 0.012 0.000 0.251 144 K C -0.981 175.671 176.600 0.087 0.000 1.037 144 K CA -0.390 55.934 56.287 0.062 0.000 0.980 144 K CB 1.443 33.967 32.500 0.041 0.000 1.280 144 K HN -0.021 nan 8.250 nan 0.000 0.451 145 R N 1.372 121.914 120.500 0.070 0.000 2.489 145 R HA 0.103 4.450 4.340 0.012 0.000 0.287 145 R C -0.224 176.119 176.300 0.073 0.000 1.053 145 R CA 0.427 56.571 56.100 0.073 0.000 1.036 145 R CB 0.478 30.799 30.300 0.035 0.000 0.966 145 R HN 0.377 nan 8.270 nan 0.000 0.432 146 T N 3.148 117.766 114.554 0.106 0.000 2.861 146 T HA 0.196 4.553 4.350 0.012 0.000 0.287 146 T C -0.094 174.663 174.700 0.095 0.000 1.003 146 T CA -0.929 61.226 62.100 0.091 0.000 0.977 146 T CB 1.174 70.094 68.868 0.086 0.000 0.996 146 T HN 0.666 nan 8.240 nan 0.000 0.448 147 N N 1.546 120.292 118.700 0.077 0.000 2.708 147 N HA -0.253 4.494 4.740 0.012 0.000 0.249 147 N C 1.153 176.700 175.510 0.061 0.000 1.097 147 N CA 1.505 54.613 53.050 0.097 0.000 0.710 147 N CB -1.234 37.300 38.487 0.078 0.000 1.032 147 N HN 1.345 nan 8.380 nan 0.000 0.551 148 G N -0.798 108.016 108.800 0.023 0.000 2.205 148 G HA2 -0.341 3.626 3.960 0.012 0.000 0.261 148 G HA3 -0.341 3.626 3.960 0.012 0.000 0.261 148 G C 0.248 175.087 174.900 -0.102 0.000 0.980 148 G CA 0.428 45.511 45.100 -0.029 0.000 0.632 148 G HN 0.518 nan 8.290 nan 0.000 0.533 149 I N 0.737 121.253 120.570 -0.089 0.000 2.556 149 I HA 0.227 4.404 4.170 0.012 0.000 0.284 149 I C 1.734 177.750 176.117 -0.168 0.000 1.114 149 I CA -0.128 61.051 61.300 -0.203 0.000 1.418 149 I CB 0.865 38.742 38.000 -0.204 0.000 1.394 149 I HN 0.105 nan 8.210 nan 0.000 0.552 150 R N 4.484 124.828 120.500 -0.260 0.000 2.164 150 R HA 0.184 4.531 4.340 0.012 0.000 0.198 150 R C 0.077 176.358 176.300 -0.031 0.000 1.028 150 R CA 0.349 56.373 56.100 -0.128 0.000 1.083 150 R CB 0.263 30.453 30.300 -0.184 0.000 1.026 150 R HN 0.811 nan 8.270 nan 0.000 0.514 151 N N -0.760 117.887 118.700 -0.088 0.000 2.710 151 N HA 0.210 4.957 4.740 0.012 0.000 0.257 151 N C -1.517 173.873 175.510 -0.201 0.000 1.327 151 N CA -0.657 52.386 53.050 -0.012 0.000 0.861 151 N CB 1.465 40.024 38.487 0.121 0.000 1.532 151 N HN -0.242 nan 8.380 nan 0.000 0.499 152 F N 0.299 120.241 119.950 -0.015 0.000 2.469 152 F HA 0.449 4.981 4.527 0.007 0.000 0.332 152 F C -0.026 175.776 175.800 0.003 0.000 1.103 152 F CA -0.356 57.615 58.000 -0.048 0.000 0.979 152 F CB 1.907 40.836 39.000 -0.120 0.000 1.137 152 F HN 0.376 nan 8.300 nan 0.000 0.463 153 E N 3.488 123.791 120.200 0.171 0.000 2.317 153 E HA 0.535 4.892 4.350 0.012 0.000 0.270 153 E C -1.312 175.366 176.600 0.130 0.000 0.885 153 E CA -0.867 55.620 56.400 0.144 0.000 0.760 153 E CB 2.840 32.607 29.700 0.111 0.000 1.227 153 E HN 0.271 nan 8.360 nan 0.000 0.434 154 I N 3.029 123.692 120.570 0.154 0.000 2.405 154 I HA 0.274 4.451 4.170 0.012 0.000 0.280 154 I C -0.731 175.474 176.117 0.146 0.000 1.027 154 I CA -0.726 60.661 61.300 0.146 0.000 1.161 154 I CB 0.538 38.641 38.000 0.172 0.000 1.300 154 I HN 0.425 nan 8.210 nan 0.000 0.463 155 N N 4.409 123.164 118.700 0.091 0.000 2.456 155 N HA 0.154 4.901 4.740 0.012 0.000 0.296 155 N C 1.001 176.534 175.510 0.038 0.000 1.102 155 N CA -0.379 52.705 53.050 0.056 0.000 0.924 155 N CB 1.242 39.752 38.487 0.038 0.000 1.186 155 N HN 0.471 nan 8.380 nan 0.000 0.492 156 N N 0.572 119.278 118.700 0.010 0.000 2.573 156 N HA -0.169 4.578 4.740 0.012 0.000 0.187 156 N C 0.462 175.971 175.510 -0.001 0.000 1.107 156 N CA 0.765 53.815 53.050 -0.001 0.000 0.918 156 N CB -0.249 38.221 38.487 -0.028 0.000 0.966 156 N HN 0.481 nan 8.380 nan 0.000 0.448 157 N N -0.885 117.814 118.700 -0.001 0.000 2.461 157 N HA 0.116 4.863 4.740 0.012 0.000 0.188 157 N C 1.201 176.716 175.510 0.007 0.000 1.134 157 N CA 0.580 53.629 53.050 -0.003 0.000 0.878 157 N CB -0.196 38.286 38.487 -0.008 0.000 0.972 157 N HN 0.367 nan 8.380 nan 0.000 0.456 158 G N -1.079 107.731 108.800 0.016 0.000 2.176 158 G HA2 -0.251 3.716 3.960 0.012 0.000 0.232 158 G HA3 -0.251 3.716 3.960 0.012 0.000 0.232 158 G C -0.460 174.456 174.900 0.027 0.000 0.986 158 G CA -0.099 45.014 45.100 0.022 0.000 0.643 158 G HN 0.476 nan 8.290 nan 0.000 0.522 159 N N 0.122 118.840 118.700 0.030 0.000 2.443 159 N HA 0.634 5.381 4.740 0.012 0.000 0.293 159 N C -0.140 175.398 175.510 0.047 0.000 1.159 159 N CA -0.475 52.596 53.050 0.035 0.000 0.904 159 N CB 1.422 39.928 38.487 0.032 0.000 1.214 159 N HN 0.395 nan 8.380 nan 0.000 0.513 160 M N 1.036 120.665 119.600 0.048 0.000 2.336 160 M HA 0.379 4.866 4.480 0.012 0.000 0.342 160 M C -0.643 175.687 176.300 0.050 0.000 1.128 160 M CA -0.557 54.779 55.300 0.060 0.000 1.016 160 M CB 1.691 34.327 32.600 0.061 0.000 1.665 160 M HN 0.516 nan 8.290 nan 0.000 0.445 161 R N 4.741 125.273 120.500 0.054 0.000 2.807 161 R HA 0.716 5.063 4.340 0.012 0.000 0.276 161 R C -2.006 174.275 176.300 -0.032 0.000 0.979 161 R CA -0.639 55.477 56.100 0.027 0.000 0.928 161 R CB 1.807 32.148 30.300 0.068 0.000 1.191 161 R HN 0.867 nan 8.270 nan 0.000 0.471 162 I N 3.840 124.329 120.570 -0.135 0.000 2.389 162 I HA 0.318 4.495 4.170 0.012 0.000 0.288 162 I C -1.098 174.899 176.117 -0.201 0.000 0.999 162 I CA -0.834 60.263 61.300 -0.338 0.000 1.129 162 I CB 1.666 39.313 38.000 -0.588 0.000 1.288 162 I HN 0.517 nan 8.210 nan 0.000 0.444 163 F N 6.403 126.140 119.950 -0.355 0.000 2.411 163 F HA 0.808 5.344 4.527 0.015 0.000 0.352 163 F C 0.109 175.704 175.800 -0.342 0.000 1.123 163 F CA -0.650 57.139 58.000 -0.351 0.000 1.044 163 F CB 1.150 40.014 39.000 -0.227 0.000 1.135 163 F HN 0.386 nan 8.300 nan 0.000 0.461 164 G N 4.092 112.353 108.800 -0.899 0.000 2.949 164 G HA2 0.489 4.456 3.960 0.012 0.000 0.285 164 G HA3 0.489 4.456 3.960 0.012 0.000 0.285 164 G C -2.594 171.918 174.900 -0.646 0.000 1.395 164 G CA -0.728 43.944 45.100 -0.714 0.000 0.901 164 G HN 0.618 nan 8.290 nan 0.000 0.519 165 Y N 0.650 120.660 120.300 -0.484 0.000 2.396 165 Y HA 0.460 5.013 4.550 0.004 0.000 0.332 165 Y C 0.203 175.992 175.900 -0.185 0.000 1.034 165 Y CA -1.229 56.673 58.100 -0.330 0.000 1.057 165 Y CB 1.522 39.805 38.460 -0.295 0.000 1.220 165 Y HN 0.523 nan 8.280 nan 0.000 0.440 166 K N 5.421 125.434 120.400 -0.645 0.000 3.278 166 K HA -0.209 4.118 4.320 0.012 0.000 0.270 166 K C -0.645 175.782 176.600 -0.288 0.000 0.955 166 K CA 1.075 57.033 56.287 -0.548 0.000 0.723 166 K CB -1.333 30.669 32.500 -0.830 0.000 1.382 166 K HN 0.888 nan 8.250 nan 0.000 0.461 167 M N 0.528 120.014 119.600 -0.189 0.000 2.241 167 M HA 0.183 4.670 4.480 0.012 0.000 0.335 167 M C 1.088 177.333 176.300 -0.090 0.000 1.122 167 M CA -0.019 55.227 55.300 -0.090 0.000 1.164 167 M CB 0.425 32.999 32.600 -0.044 0.000 1.459 167 M HN -0.026 nan 8.290 nan 0.000 0.461 168 M N 1.645 121.177 119.600 -0.113 0.000 2.238 168 M HA 0.010 4.497 4.480 0.012 0.000 0.347 168 M C 1.279 177.472 176.300 -0.179 0.000 1.173 168 M CA 0.369 55.530 55.300 -0.232 0.000 1.147 168 M CB 0.414 32.657 32.600 -0.594 0.000 1.547 168 M HN 0.683 nan 8.290 nan 0.000 0.455 169 E N 2.149 122.299 120.200 -0.083 0.000 2.085 169 E HA -0.231 4.126 4.350 0.012 0.000 0.194 169 E C 1.653 178.259 176.600 0.011 0.000 0.994 169 E CA 2.031 58.424 56.400 -0.011 0.000 0.801 169 E CB -0.188 29.524 29.700 0.021 0.000 0.743 169 E HN 0.854 nan 8.360 nan 0.000 0.453 170 H N -2.246 116.789 119.070 -0.058 0.000 2.545 170 H HA -0.006 4.557 4.556 0.012 0.000 0.282 170 H C 1.686 177.058 175.328 0.073 0.000 1.020 170 H CA 1.415 57.450 56.048 -0.022 0.000 1.243 170 H CB -0.133 29.593 29.762 -0.059 0.000 1.377 170 H HN 0.138 nan 8.280 nan 0.000 0.581 171 H N 0.443 119.267 119.070 -0.410 0.000 2.355 171 H HA 0.091 4.652 4.556 0.008 0.000 0.303 171 H C 2.319 177.630 175.328 -0.028 0.000 1.061 171 H CA 1.138 57.026 56.048 -0.266 0.000 1.368 171 H CB -0.103 29.526 29.762 -0.222 0.000 1.412 171 H HN 0.374 nan 8.280 nan 0.000 0.523 172 I N 0.972 121.656 120.570 0.190 0.000 2.194 172 I HA -0.333 3.844 4.170 0.012 0.000 0.246 172 I C 2.288 178.519 176.117 0.190 0.000 1.093 172 I CA 1.357 62.802 61.300 0.243 0.000 1.355 172 I CB -0.281 37.792 38.000 0.122 0.000 1.046 172 I HN 0.298 nan 8.210 nan 0.000 0.413 173 Q N 0.639 120.504 119.800 0.107 0.000 2.135 173 Q HA -0.248 4.099 4.340 0.012 0.000 0.204 173 Q C 2.149 178.179 176.000 0.049 0.000 0.981 173 Q CA 1.471 57.322 55.803 0.080 0.000 0.856 173 Q CB -0.155 28.627 28.738 0.073 0.000 0.902 173 Q HN 0.516 nan 8.270 nan 0.000 0.425 174 K N -0.203 120.187 120.400 -0.017 0.000 2.148 174 K HA -0.096 4.231 4.320 0.012 0.000 0.204 174 K C 1.719 178.225 176.600 -0.156 0.000 1.050 174 K CA 1.045 57.252 56.287 -0.133 0.000 0.942 174 K CB -0.024 32.312 32.500 -0.273 0.000 0.724 174 K HN 0.159 nan 8.250 nan 0.000 0.446 175 F N 0.808 120.777 119.950 0.032 0.000 2.187 175 F HA -0.144 4.388 4.527 0.009 0.000 0.295 175 F C 2.794 178.612 175.800 0.030 0.000 1.091 175 F CA 1.208 59.225 58.000 0.028 0.000 1.308 175 F CB -0.484 38.529 39.000 0.020 0.000 1.030 175 F HN 0.083 nan 8.300 nan 0.000 0.487 176 T N -2.973 111.709 114.554 0.213 0.000 2.915 176 T HA -0.208 4.149 4.350 0.012 0.000 0.269 176 T C 1.712 176.467 174.700 0.092 0.000 1.071 176 T CA 1.273 63.452 62.100 0.132 0.000 1.132 176 T CB -0.463 68.466 68.868 0.102 0.000 0.878 176 T HN 0.279 nan 8.240 nan 0.000 0.479 177 D N 2.052 122.497 120.400 0.075 0.000 2.264 177 D HA -0.075 4.572 4.640 0.012 0.000 0.208 177 D C 1.717 178.045 176.300 0.046 0.000 0.966 177 D CA 1.095 55.122 54.000 0.045 0.000 0.864 177 D CB -0.061 40.752 40.800 0.022 0.000 0.933 177 D HN 0.755 nan 8.370 nan 0.000 0.499 178 I N -4.385 116.224 120.570 0.066 0.000 3.904 178 I HA 0.429 4.606 4.170 0.012 0.000 0.333 178 I C 1.152 177.314 176.117 0.075 0.000 1.361 178 I CA 0.254 61.593 61.300 0.066 0.000 1.116 178 I CB 0.700 38.745 38.000 0.075 0.000 1.028 178 I HN 0.007 nan 8.210 nan 0.000 0.398 179 G N 1.322 110.169 108.800 0.077 0.000 2.184 179 G HA2 -0.179 3.788 3.960 0.012 0.000 0.206 179 G HA3 -0.179 3.788 3.960 0.012 0.000 0.206 179 G C 0.085 175.030 174.900 0.075 0.000 0.995 179 G CA -0.272 44.869 45.100 0.068 0.000 0.651 179 G HN 0.318 nan 8.290 nan 0.000 0.511 180 M N 1.553 121.213 119.600 0.101 0.000 2.235 180 M HA 0.465 4.952 4.480 0.012 0.000 0.351 180 M C 0.602 176.946 176.300 0.074 0.000 1.178 180 M CA 0.079 55.433 55.300 0.089 0.000 1.143 180 M CB 1.246 33.912 32.600 0.110 0.000 1.530 180 M HN 0.109 nan 8.290 nan 0.000 0.461 181 S N 0.919 116.653 115.700 0.056 0.000 2.632 181 S HA 0.479 4.956 4.470 0.012 0.000 0.271 181 S C -0.836 173.797 174.600 0.056 0.000 1.260 181 S CA -0.783 57.448 58.200 0.052 0.000 1.010 181 S CB 1.388 64.614 63.200 0.042 0.000 0.965 181 S HN 0.848 nan 8.310 nan 0.000 0.534 182 C N 2.818 122.154 119.300 0.060 0.000 2.686 182 C HA 0.738 5.205 4.460 0.012 0.000 0.318 182 C C -1.189 173.849 174.990 0.080 0.000 1.160 182 C CA -0.743 58.316 59.018 0.069 0.000 1.396 182 C CB 0.777 28.556 27.740 0.064 0.000 1.924 182 C HN 0.982 nan 8.230 nan 0.000 0.471 183 K N 5.879 126.352 120.400 0.121 0.000 2.507 183 K HA 0.682 5.009 4.320 0.012 0.000 0.252 183 K C -1.460 175.252 176.600 0.186 0.000 0.943 183 K CA -0.487 55.878 56.287 0.130 0.000 0.808 183 K CB 1.065 33.632 32.500 0.112 0.000 1.142 183 K HN 0.797 nan 8.250 nan 0.000 0.426 184 I N 3.979 124.626 120.570 0.128 0.000 2.339 184 I HA 0.318 4.495 4.170 0.012 0.000 0.290 184 I C 0.358 176.556 176.117 0.135 0.000 0.994 184 I CA -0.718 60.655 61.300 0.122 0.000 1.191 184 I CB 1.679 39.714 38.000 0.058 0.000 1.343 184 I HN 0.711 nan 8.210 nan 0.000 0.458 185 A N 6.695 129.634 122.820 0.199 0.000 2.272 185 A HA 0.350 4.677 4.320 0.012 0.000 0.275 185 A C 1.243 178.900 177.584 0.121 0.000 1.096 185 A CA -0.407 51.736 52.037 0.177 0.000 0.822 185 A CB 0.538 19.704 19.000 0.277 0.000 1.088 185 A HN 0.697 nan 8.150 nan 0.000 0.495 186 K N 0.665 121.124 120.400 0.098 0.000 2.147 186 K HA -0.158 4.169 4.320 0.012 0.000 0.205 186 K C 1.158 177.811 176.600 0.089 0.000 1.049 186 K CA 1.898 58.230 56.287 0.075 0.000 0.936 186 K CB -0.411 32.124 32.500 0.060 0.000 0.722 186 K HN 0.874 nan 8.250 nan 0.000 0.446 187 N N -0.553 118.221 118.700 0.123 0.000 2.521 187 N HA -0.010 4.737 4.740 0.012 0.000 0.188 187 N C 1.039 176.670 175.510 0.202 0.000 1.146 187 N CA 1.005 54.145 53.050 0.150 0.000 0.893 187 N CB 0.208 38.790 38.487 0.157 0.000 0.975 187 N HN 0.221 nan 8.380 nan 0.000 0.451 188 G N -0.757 108.128 108.800 0.142 0.000 2.194 188 G HA2 -0.295 3.672 3.960 0.012 0.000 0.236 188 G HA3 -0.295 3.672 3.960 0.012 0.000 0.236 188 G C -0.397 174.548 174.900 0.074 0.000 0.987 188 G CA -0.151 44.984 45.100 0.058 0.000 0.635 188 G HN 0.533 nan 8.290 nan 0.000 0.520 189 N N -0.085 118.734 118.700 0.198 0.000 2.492 189 N HA 0.412 5.159 4.740 0.012 0.000 0.260 189 N C -0.223 175.266 175.510 -0.035 0.000 1.215 189 N CA 0.242 53.349 53.050 0.094 0.000 0.923 189 N CB 1.303 39.953 38.487 0.273 0.000 1.092 189 N HN 0.117 nan 8.380 nan 0.000 0.448 190 V N 2.847 122.583 119.914 -0.297 0.000 2.495 190 V HA 0.320 4.447 4.120 0.012 0.000 0.298 190 V C -1.141 174.713 176.094 -0.400 0.000 1.031 190 V CA -0.675 61.500 62.300 -0.208 0.000 0.871 190 V CB 0.868 32.587 31.823 -0.173 0.000 0.988 190 V HN 0.527 nan 8.190 nan 0.000 0.432 191 Y N 4.682 125.017 120.300 0.059 0.000 2.326 191 Y HA 0.661 5.221 4.550 0.017 0.000 0.331 191 Y C -0.207 175.688 175.900 -0.007 0.000 0.962 191 Y CA -0.677 57.462 58.100 0.065 0.000 1.167 191 Y CB 1.509 40.018 38.460 0.083 0.000 1.148 191 Y HN 0.416 nan 8.280 nan 0.000 0.463 192 L N 4.722 125.958 121.223 0.022 0.000 2.313 192 L HA 0.563 4.910 4.340 0.012 0.000 0.283 192 L C -0.727 176.137 176.870 -0.011 0.000 1.013 192 L CA -0.526 54.289 54.840 -0.042 0.000 0.816 192 L CB 1.311 43.232 42.059 -0.229 0.000 1.236 192 L HN 0.573 nan 8.230 nan 0.000 0.419 193 D N 3.932 124.346 120.400 0.022 0.000 2.527 193 D HA 0.687 5.334 4.640 0.012 0.000 0.233 193 D C -0.877 175.443 176.300 0.033 0.000 1.063 193 D CA -0.280 53.739 54.000 0.031 0.000 0.880 193 D CB 3.480 44.306 40.800 0.043 0.000 1.457 193 D HN 0.319 nan 8.370 nan 0.000 0.475 194 I N 0.197 120.789 120.570 0.036 0.000 2.908 194 I HA 0.125 4.302 4.170 0.012 0.000 0.300 194 I C -1.244 174.896 176.117 0.038 0.000 1.385 194 I CA -0.804 60.521 61.300 0.042 0.000 1.004 194 I CB 1.978 40.010 38.000 0.053 0.000 1.309 194 I HN -0.049 nan 8.210 nan 0.000 0.449 195 K N 4.954 125.375 120.400 0.035 0.000 2.382 195 K HA 0.235 4.562 4.320 0.012 0.000 0.275 195 K C -0.434 176.186 176.600 0.033 0.000 1.009 195 K CA -0.118 56.188 56.287 0.031 0.000 0.970 195 K CB 0.409 32.925 32.500 0.026 0.000 0.934 195 K HN 0.520 nan 8.250 nan 0.000 0.479 196 R N 0.957 121.477 120.500 0.032 0.000 2.537 196 R HA 0.123 4.470 4.340 0.012 0.000 0.280 196 R C 0.141 176.457 176.300 0.026 0.000 1.058 196 R CA 0.270 56.389 56.100 0.032 0.000 1.057 196 R CB 0.456 30.777 30.300 0.034 0.000 0.973 196 R HN 0.875 nan 8.270 nan 0.000 0.438 197 S N 0.284 115.998 115.700 0.023 0.000 2.586 197 S HA 0.325 4.802 4.470 0.012 0.000 0.277 197 S C 0.211 174.820 174.600 0.014 0.000 1.131 197 S CA -0.465 57.746 58.200 0.018 0.000 0.848 197 S CB 1.204 64.415 63.200 0.019 0.000 1.091 197 S HN 0.528 nan 8.310 nan 0.000 0.453 198 A N 1.359 124.184 122.820 0.009 0.000 1.908 198 A HA -0.044 4.283 4.320 0.012 0.000 0.218 198 A C 1.733 179.321 177.584 0.007 0.000 1.181 198 A CA 2.229 54.268 52.037 0.004 0.000 0.627 198 A CB -1.232 17.769 19.000 0.001 0.000 0.818 198 A HN 0.931 nan 8.150 nan 0.000 0.445 199 E N 0.490 120.697 120.200 0.012 0.000 2.077 199 E HA -0.146 4.211 4.350 0.012 0.000 0.193 199 E C 1.848 178.463 176.600 0.024 0.000 0.989 199 E CA 1.414 57.823 56.400 0.016 0.000 0.800 199 E CB -0.244 29.466 29.700 0.017 0.000 0.746 199 E HN 0.570 nan 8.360 nan 0.000 0.452 200 N N 0.305 119.022 118.700 0.029 0.000 2.216 200 N HA -0.044 4.703 4.740 0.012 0.000 0.183 200 N C 1.828 177.365 175.510 0.045 0.000 1.017 200 N CA 0.784 53.859 53.050 0.042 0.000 0.861 200 N CB -0.083 38.431 38.487 0.044 0.000 0.986 200 N HN 0.186 nan 8.380 nan 0.000 0.428 201 I N 0.944 121.531 120.570 0.029 0.000 2.226 201 I HA -0.247 3.930 4.170 0.012 0.000 0.245 201 I C 2.361 178.483 176.117 0.009 0.000 1.100 201 I CA 1.109 62.419 61.300 0.017 0.000 1.374 201 I CB -0.148 37.849 38.000 -0.005 0.000 1.057 201 I HN 0.100 nan 8.210 nan 0.000 0.413 202 E N 1.343 121.548 120.200 0.007 0.000 2.051 202 E HA -0.212 4.145 4.350 0.012 0.000 0.192 202 E C 2.162 178.776 176.600 0.025 0.000 0.991 202 E CA 1.698 58.101 56.400 0.005 0.000 0.799 202 E CB -0.151 29.552 29.700 0.005 0.000 0.748 202 E HN 0.415 nan 8.360 nan 0.000 0.449 203 A N 0.037 122.881 122.820 0.039 0.000 1.902 203 A HA -0.144 4.183 4.320 0.012 0.000 0.217 203 A C 2.490 180.132 177.584 0.095 0.000 1.181 203 A CA 1.649 53.718 52.037 0.054 0.000 0.623 203 A CB -0.802 18.231 19.000 0.055 0.000 0.818 203 A HN 0.214 nan 8.150 nan 0.000 0.443 204 V N 0.565 120.557 119.914 0.130 0.000 2.295 204 V HA -0.238 3.889 4.120 0.012 0.000 0.246 204 V C 2.424 178.674 176.094 0.261 0.000 1.049 204 V CA 1.804 64.250 62.300 0.243 0.000 1.024 204 V CB -0.621 31.322 31.823 0.201 0.000 0.648 204 V HN 0.519 nan 8.190 nan 0.000 0.447 205 I N 0.064 120.694 120.570 0.101 0.000 2.315 205 I HA -0.173 4.004 4.170 0.012 0.000 0.248 205 I C 2.530 178.696 176.117 0.081 0.000 1.117 205 I CA 1.680 62.981 61.300 0.001 0.000 1.404 205 I CB -1.739 36.170 38.000 -0.151 0.000 1.071 205 I HN 0.330 nan 8.210 nan 0.000 0.419 206 T N 1.188 115.782 114.554 0.067 0.000 2.684 206 T HA -0.109 4.248 4.350 0.012 0.000 0.267 206 T C 2.218 176.947 174.700 0.047 0.000 1.036 206 T CA 1.273 63.406 62.100 0.055 0.000 1.148 206 T CB -0.280 68.606 68.868 0.030 0.000 0.863 206 T HN 0.102 nan 8.240 nan 0.000 0.436 207 V N 1.598 121.529 119.914 0.028 0.000 2.307 207 V HA -0.148 3.979 4.120 0.012 0.000 0.245 207 V C 2.868 178.901 176.094 -0.100 0.000 1.045 207 V CA 1.666 63.890 62.300 -0.128 0.000 1.024 207 V CB -1.164 30.457 31.823 -0.336 0.000 0.651 207 V HN 0.524 nan 8.190 nan 0.000 0.449 208 A N -0.438 122.503 122.820 0.200 0.000 1.978 208 A HA -0.207 4.120 4.320 0.012 0.000 0.220 208 A C 2.420 180.240 177.584 0.394 0.000 1.170 208 A CA 2.258 54.554 52.037 0.431 0.000 0.636 208 A CB -0.569 18.805 19.000 0.622 0.000 0.810 208 A HN 0.528 nan 8.150 nan 0.000 0.448 209 S N -0.117 115.777 115.700 0.324 0.000 2.461 209 S HA -0.080 4.397 4.470 0.012 0.000 0.228 209 S C 1.533 176.171 174.600 0.063 0.000 1.005 209 S CA 1.103 59.447 58.200 0.241 0.000 0.942 209 S CB -0.187 63.142 63.200 0.216 0.000 0.776 209 S HN 0.917 nan 8.310 nan 0.000 0.514 210 E N 0.456 120.667 120.200 0.019 0.000 2.474 210 E HA 0.175 4.532 4.350 0.012 0.000 0.195 210 E C 0.126 176.688 176.600 -0.064 0.000 1.039 210 E CA -0.324 56.061 56.400 -0.026 0.000 0.881 210 E CB -0.088 29.592 29.700 -0.033 0.000 0.970 210 E HN 0.163 nan 8.360 nan 0.000 0.486 211 L N 0.000 121.155 121.223 -0.114 0.000 2.949 211 L HA 0.000 4.347 4.340 0.012 0.000 0.249 211 L CA 0.000 54.681 54.840 -0.266 0.000 0.813 211 L CB 0.000 41.790 42.059 -0.448 0.000 0.961 211 L HN 0.000 nan 8.230 nan 0.000 0.502