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 1i9r_1_C DATA FIRST_RESID 119 DATA SEQUENCE NPQIAAHVIS EASSKTTSVL QWAEKGYYTM SNNLVTLENG KQLTVKRQGL DATA SEQUENCE YYIYAQVTFc SNREASSQAP FIASLCLKSP GRFERILLRA ANTHSSAKPc DATA SEQUENCE GQQSIHLGGV FELQPGASVF VNVTDPSQVS HGTGFTSFGL LKL 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 119 N HA 0.000 nan 4.740 nan 0.000 0.220 119 N C 0.000 175.513 175.510 0.005 0.000 1.280 119 N CA 0.000 53.051 53.050 0.001 0.000 0.885 119 N CB 0.000 38.488 38.487 0.002 0.000 1.341 120 P HA 0.262 nan 4.420 nan 0.000 0.286 120 P C -0.874 176.437 177.300 0.018 0.000 1.321 120 P CA 0.225 63.334 63.100 0.015 0.000 0.790 120 P CB 0.612 32.323 31.700 0.018 0.000 0.897 121 Q N 2.535 122.349 119.800 0.023 0.000 2.314 121 Q HA 0.330 4.670 4.340 0.000 0.000 0.258 121 Q C -0.290 175.740 176.000 0.049 0.000 0.954 121 Q CA -0.188 55.633 55.803 0.030 0.000 0.890 121 Q CB 1.123 29.880 28.738 0.032 0.000 1.210 121 Q HN 0.468 nan 8.270 nan 0.000 0.410 122 I N 1.762 122.370 120.570 0.063 0.000 2.382 122 I HA 0.554 4.724 4.170 0.000 0.000 0.286 122 I C -0.482 175.714 176.117 0.131 0.000 1.002 122 I CA -0.088 61.273 61.300 0.101 0.000 1.135 122 I CB 1.768 39.855 38.000 0.146 0.000 1.288 122 I HN 0.717 nan 8.210 nan 0.000 0.448 123 A N 4.832 127.723 122.820 0.118 0.000 2.599 123 A HA 1.013 5.333 4.320 0.000 0.000 0.290 123 A C -1.712 175.934 177.584 0.103 0.000 1.101 123 A CA -0.478 51.639 52.037 0.134 0.000 0.674 123 A CB 1.845 20.931 19.000 0.144 0.000 1.277 123 A HN 0.957 nan 8.150 nan 0.000 0.419 124 A N 0.414 123.288 122.820 0.090 0.000 2.512 124 A HA 0.627 4.947 4.320 0.000 0.000 0.294 124 A C -1.581 176.031 177.584 0.046 0.000 1.054 124 A CA -0.263 51.804 52.037 0.051 0.000 0.756 124 A CB 0.756 19.709 19.000 -0.079 0.000 1.293 124 A HN 1.647 nan 8.150 nan 0.000 0.395 125 H N 1.165 120.289 119.070 0.090 0.000 2.589 125 H HA 0.668 5.224 4.556 0.000 0.000 0.335 125 H C -0.556 174.870 175.328 0.163 0.000 1.019 125 H CA -0.084 56.041 56.048 0.127 0.000 1.213 125 H CB 1.542 31.463 29.762 0.265 0.000 1.472 125 H HN 1.024 nan 8.280 nan 0.000 0.508 126 V N 2.966 122.709 119.914 -0.285 0.000 2.864 126 V HA 0.563 4.683 4.120 0.000 0.000 0.314 126 V C -0.452 175.706 176.094 0.107 0.000 1.073 126 V CA -1.057 61.220 62.300 -0.038 0.000 0.956 126 V CB 1.723 33.532 31.823 -0.022 0.000 1.023 126 V HN 0.523 nan 8.190 nan 0.000 0.435 127 I N 3.353 124.082 120.570 0.266 0.000 2.396 127 I HA 0.483 4.653 4.170 0.000 0.000 0.292 127 I C 1.032 177.389 176.117 0.399 0.000 0.999 127 I CA 0.306 61.814 61.300 0.347 0.000 1.310 127 I CB 1.631 39.796 38.000 0.275 0.000 1.404 127 I HN 1.033 nan 8.210 nan 0.000 0.496 128 S N 4.270 120.195 115.700 0.376 0.000 2.563 128 S HA 0.247 4.717 4.470 0.000 0.000 0.284 128 S C -0.160 174.520 174.600 0.135 0.000 1.331 128 S CA -0.269 57.993 58.200 0.102 0.000 1.047 128 S CB 0.528 63.794 63.200 0.110 0.000 0.859 128 S HN 0.621 nan 8.310 nan 0.000 0.514 129 E N 0.925 121.100 120.200 -0.041 0.000 2.281 129 E HA 0.578 4.928 4.350 0.000 0.000 0.266 129 E C -0.385 176.020 176.600 -0.325 0.000 0.893 129 E CA -0.420 55.868 56.400 -0.187 0.000 0.798 129 E CB 1.509 31.134 29.700 -0.125 0.000 1.245 129 E HN 0.991 nan 8.360 nan 0.000 0.410 130 A N 3.091 125.409 122.820 -0.836 0.000 2.406 130 A HA 0.609 4.929 4.320 0.000 0.000 0.243 130 A C -0.157 177.298 177.584 -0.214 0.000 1.082 130 A CA 0.342 52.058 52.037 -0.535 0.000 0.786 130 A CB 0.595 19.221 19.000 -0.623 0.000 1.029 130 A HN 0.726 nan 8.150 nan 0.000 0.495 131 S N -0.450 115.188 115.700 -0.103 0.000 2.563 131 S HA 0.384 4.854 4.470 0.000 0.000 0.279 131 S C 0.389 174.962 174.600 -0.045 0.000 1.155 131 S CA 0.103 58.257 58.200 -0.076 0.000 0.928 131 S CB 0.962 64.117 63.200 -0.076 0.000 1.107 131 S HN 1.222 nan 8.310 nan 0.000 0.462 132 S N 2.366 118.041 115.700 -0.041 0.000 2.447 132 S HA 0.056 4.526 4.470 0.000 0.000 0.233 132 S C 0.953 175.538 174.600 -0.025 0.000 1.006 132 S CA 0.405 58.587 58.200 -0.029 0.000 0.957 132 S CB -0.485 62.698 63.200 -0.028 0.000 0.773 132 S HN 0.721 nan 8.310 nan 0.000 0.507 133 K N 2.594 122.976 120.400 -0.030 0.000 2.370 133 K HA 0.083 4.403 4.320 0.000 0.000 0.263 133 K C -0.041 176.545 176.600 -0.024 0.000 0.983 133 K CA 0.674 56.944 56.287 -0.028 0.000 0.873 133 K CB -0.238 32.242 32.500 -0.033 0.000 0.979 133 K HN 0.228 nan 8.250 nan 0.000 0.529 134 T N 1.309 115.848 114.554 -0.024 0.000 2.893 134 T HA 0.533 4.883 4.350 0.000 0.000 0.324 134 T C -0.767 173.919 174.700 -0.024 0.000 1.082 134 T CA -0.887 61.201 62.100 -0.021 0.000 0.983 134 T CB 0.390 69.246 68.868 -0.019 0.000 1.005 134 T HN 0.600 nan 8.240 nan 0.000 0.475 135 T N -1.431 113.110 114.554 -0.023 0.000 2.749 135 T HA 0.467 4.817 4.350 0.000 0.000 0.310 135 T C 0.735 175.423 174.700 -0.020 0.000 1.496 135 T CA -0.654 61.432 62.100 -0.024 0.000 1.006 135 T CB 1.326 70.177 68.868 -0.028 0.000 1.457 135 T HN 0.273 nan 8.240 nan 0.000 0.497 136 S N -0.890 114.799 115.700 -0.017 0.000 2.539 136 S HA 0.287 4.757 4.470 0.000 0.000 0.221 136 S C 0.641 175.237 174.600 -0.007 0.000 0.987 136 S CA -0.037 58.147 58.200 -0.027 0.000 0.929 136 S CB 0.093 63.267 63.200 -0.043 0.000 0.832 136 S HN 0.998 nan 8.310 nan 0.000 0.492 137 V N 3.801 123.728 119.914 0.021 0.000 2.432 137 V HA 0.448 4.568 4.120 0.000 0.000 0.271 137 V C -0.355 175.757 176.094 0.031 0.000 1.046 137 V CA -0.945 61.402 62.300 0.079 0.000 0.945 137 V CB 0.369 32.241 31.823 0.082 0.000 0.992 137 V HN 0.466 nan 8.190 nan 0.000 0.471 138 L N 6.911 128.154 121.223 0.034 0.000 2.426 138 L HA 0.389 4.729 4.340 0.000 0.000 0.271 138 L C 0.622 177.347 176.870 -0.241 0.000 1.169 138 L CA -0.255 54.506 54.840 -0.132 0.000 0.836 138 L CB 0.441 42.372 42.059 -0.213 0.000 1.112 138 L HN 0.597 nan 8.230 nan 0.000 0.465 139 Q N 1.257 120.797 119.800 -0.435 0.000 2.256 139 Q HA 0.384 4.724 4.340 0.000 0.000 0.232 139 Q C -1.312 174.133 176.000 -0.924 0.000 0.965 139 Q CA -0.114 55.454 55.803 -0.392 0.000 0.908 139 Q CB 1.785 30.395 28.738 -0.213 0.000 1.209 139 Q HN 0.501 nan 8.270 nan 0.000 0.489 140 W N -0.957 120.389 121.300 0.078 0.000 3.213 140 W HA 0.618 5.278 4.660 0.000 0.000 0.318 140 W C -1.057 175.477 176.519 0.024 0.000 1.248 140 W CA -0.673 56.723 57.345 0.085 0.000 1.187 140 W CB 1.412 30.956 29.460 0.140 0.000 1.403 140 W HN 0.650 nan 8.180 nan 0.000 0.556 141 A N 0.764 123.699 122.820 0.191 0.000 2.401 141 A HA 0.646 4.966 4.320 0.000 0.000 0.310 141 A C -0.845 176.713 177.584 -0.044 0.000 1.075 141 A CA -0.764 51.303 52.037 0.051 0.000 0.746 141 A CB 1.712 20.723 19.000 0.017 0.000 1.277 141 A HN 0.697 nan 8.150 nan 0.000 0.425 142 E N 1.266 121.337 120.200 -0.214 0.000 2.232 142 E HA 0.173 4.524 4.350 0.000 0.000 0.296 142 E C 0.151 176.331 176.600 -0.699 0.000 1.372 142 E CA -0.035 55.965 56.400 -0.667 0.000 1.527 142 E CB -0.296 29.027 29.700 -0.630 0.000 1.424 142 E HN 0.603 nan 8.360 nan 0.000 0.485 143 K N -0.811 119.468 120.400 -0.202 0.000 2.082 143 K HA 0.743 5.063 4.320 0.000 0.000 0.242 143 K C 0.739 177.544 176.600 0.342 0.000 1.070 143 K CA -0.614 55.742 56.287 0.114 0.000 0.892 143 K CB 0.189 32.733 32.500 0.073 0.000 1.417 143 K HN 0.107 nan 8.250 nan 0.000 0.541 144 G N 0.193 109.144 108.800 0.251 0.000 2.581 144 G HA2 -0.368 3.592 3.960 0.000 0.000 0.289 144 G HA3 -0.368 3.592 3.960 0.000 0.000 0.289 144 G C -0.788 174.279 174.900 0.277 0.000 1.303 144 G CA 0.652 45.900 45.100 0.248 0.000 0.931 144 G HN 0.702 nan 8.290 nan 0.000 0.555 145 Y N 2.218 122.631 120.300 0.189 0.000 2.532 145 Y HA 0.487 5.037 4.550 -0.000 0.000 0.337 145 Y C 1.065 177.098 175.900 0.221 0.000 1.274 145 Y CA -0.204 57.970 58.100 0.124 0.000 1.817 145 Y CB -0.804 37.704 38.460 0.081 0.000 1.769 145 Y HN 0.612 nan 8.280 nan 0.000 0.447 146 Y N 0.311 120.738 120.300 0.212 0.000 2.654 146 Y HA 0.856 5.406 4.550 0.000 0.000 0.328 146 Y C -0.656 175.372 175.900 0.213 0.000 1.174 146 Y CA -1.188 57.079 58.100 0.277 0.000 1.293 146 Y CB 0.987 39.554 38.460 0.178 0.000 1.464 146 Y HN 0.052 nan 8.280 nan 0.000 0.559 147 T N 2.440 117.307 114.554 0.521 0.000 2.933 147 T HA 0.521 4.871 4.350 0.000 0.000 0.305 147 T C -1.499 173.443 174.700 0.404 0.000 1.092 147 T CA -0.507 61.766 62.100 0.287 0.000 1.008 147 T CB 1.357 70.384 68.868 0.264 0.000 1.102 147 T HN 0.692 nan 8.240 nan 0.000 0.469 148 M N 3.046 122.808 119.600 0.270 0.000 2.571 148 M HA 0.239 4.719 4.480 0.000 0.000 0.179 148 M C 1.009 177.389 176.300 0.133 0.000 1.009 148 M CA -0.362 55.069 55.300 0.218 0.000 0.864 148 M CB 0.362 33.153 32.600 0.318 0.000 3.064 148 M HN 0.560 nan 8.290 nan 0.000 0.364 149 S N 1.634 117.392 115.700 0.096 0.000 2.419 149 S HA -0.020 4.450 4.470 0.000 0.000 0.235 149 S C 0.579 175.215 174.600 0.059 0.000 1.019 149 S CA 1.519 59.760 58.200 0.068 0.000 0.982 149 S CB -0.780 62.459 63.200 0.066 0.000 0.789 149 S HN 0.863 nan 8.310 nan 0.000 0.490 150 N N -0.463 118.274 118.700 0.062 0.000 3.514 150 N HA 0.118 4.859 4.740 0.000 0.000 0.268 150 N C -0.959 174.577 175.510 0.044 0.000 1.391 150 N CA -0.432 52.648 53.050 0.050 0.000 0.821 150 N CB -0.591 37.921 38.487 0.042 0.000 1.563 150 N HN -0.006 nan 8.380 nan 0.000 0.426 151 N N -0.752 117.969 118.700 0.035 0.000 2.571 151 N HA 0.045 4.785 4.740 0.000 0.000 0.189 151 N C 0.406 175.932 175.510 0.027 0.000 1.154 151 N CA 0.087 53.153 53.050 0.027 0.000 0.907 151 N CB -0.025 38.475 38.487 0.022 0.000 0.977 151 N HN 0.281 nan 8.380 nan 0.000 0.449 152 L N 0.387 121.633 121.223 0.038 0.000 2.465 152 L HA 0.136 4.476 4.340 0.000 0.000 0.224 152 L C 0.443 177.343 176.870 0.050 0.000 1.145 152 L CA 0.753 55.622 54.840 0.049 0.000 0.834 152 L CB -0.635 41.461 42.059 0.063 0.000 0.944 152 L HN -0.007 nan 8.230 nan 0.000 0.451 153 V N -1.011 118.923 119.914 0.033 0.000 2.733 153 V HA 0.563 4.683 4.120 0.000 0.000 0.306 153 V C -0.563 175.524 176.094 -0.012 0.000 1.084 153 V CA -0.369 61.931 62.300 0.000 0.000 0.905 153 V CB 2.472 34.296 31.823 0.003 0.000 1.010 153 V HN 0.358 nan 8.190 nan 0.000 0.424 154 T N 4.821 119.354 114.554 -0.036 0.000 2.952 154 T HA 0.507 4.857 4.350 0.000 0.000 0.305 154 T C -1.206 173.468 174.700 -0.044 0.000 1.064 154 T CA -0.526 61.557 62.100 -0.028 0.000 1.008 154 T CB 1.539 70.398 68.868 -0.014 0.000 1.078 154 T HN 0.666 nan 8.240 nan 0.000 0.459 155 L N 4.699 125.899 121.223 -0.038 0.000 2.282 155 L HA 0.496 4.836 4.340 0.000 0.000 0.287 155 L C 0.274 177.145 176.870 0.002 0.000 1.075 155 L CA -0.387 54.437 54.840 -0.026 0.000 0.839 155 L CB 0.089 42.131 42.059 -0.029 0.000 1.219 155 L HN 0.862 nan 8.230 nan 0.000 0.434 156 E N 3.292 123.500 120.200 0.013 0.000 2.207 156 E HA 0.283 4.633 4.350 0.000 0.000 0.270 156 E C -0.060 176.558 176.600 0.029 0.000 0.927 156 E CA -0.762 55.645 56.400 0.012 0.000 0.799 156 E CB 1.368 31.066 29.700 -0.003 0.000 1.172 156 E HN 0.650 nan 8.360 nan 0.000 0.404 157 N N 0.647 119.357 118.700 0.016 0.000 2.815 157 N HA -0.228 4.512 4.740 0.000 0.000 0.247 157 N C 0.811 176.345 175.510 0.040 0.000 1.030 157 N CA 1.534 54.592 53.050 0.014 0.000 0.881 157 N CB -1.044 37.439 38.487 -0.005 0.000 1.134 157 N HN 1.023 nan 8.380 nan 0.000 0.582 158 G N -0.671 108.174 108.800 0.075 0.000 2.187 158 G HA2 -0.404 3.556 3.960 0.000 0.000 0.261 158 G HA3 -0.404 3.556 3.960 0.000 0.000 0.261 158 G C 0.871 175.888 174.900 0.195 0.000 1.000 158 G CA 1.312 46.485 45.100 0.121 0.000 0.718 158 G HN 0.542 nan 8.290 nan 0.000 0.519 159 K N -0.808 119.714 120.400 0.204 0.000 2.380 159 K HA 0.165 4.485 4.320 0.000 0.000 0.200 159 K C 1.137 177.958 176.600 0.368 0.000 1.201 159 K CA 0.892 57.325 56.287 0.244 0.000 0.916 159 K CB 0.200 32.740 32.500 0.066 0.000 1.187 159 K HN 0.692 nan 8.250 nan 0.000 0.498 160 Q N 0.713 120.665 119.800 0.252 0.000 2.605 160 Q HA 0.498 4.839 4.340 0.000 0.000 0.296 160 Q C -1.228 174.855 176.000 0.138 0.000 1.056 160 Q CA -0.812 55.156 55.803 0.276 0.000 0.778 160 Q CB 1.744 30.606 28.738 0.207 0.000 1.497 160 Q HN 0.052 nan 8.270 nan 0.000 0.443 161 L N 0.995 122.254 121.223 0.060 0.000 2.322 161 L HA 0.548 4.888 4.340 0.000 0.000 0.281 161 L C -0.543 176.271 176.870 -0.095 0.000 1.014 161 L CA -0.461 54.302 54.840 -0.127 0.000 0.815 161 L CB 2.231 44.048 42.059 -0.404 0.000 1.247 161 L HN 0.696 nan 8.230 nan 0.000 0.421 162 T N 2.382 116.882 114.554 -0.091 0.000 2.829 162 T HA 0.555 4.905 4.350 0.000 0.000 0.280 162 T C -0.492 174.146 174.700 -0.104 0.000 0.999 162 T CA -0.491 61.560 62.100 -0.082 0.000 0.983 162 T CB 1.949 70.790 68.868 -0.044 0.000 0.968 162 T HN 0.342 nan 8.240 nan 0.000 0.446 163 V N 1.681 121.517 119.914 -0.129 0.000 2.581 163 V HA 0.593 4.713 4.120 0.000 0.000 0.303 163 V C 0.617 176.695 176.094 -0.027 0.000 1.041 163 V CA -0.791 61.444 62.300 -0.108 0.000 0.907 163 V CB 1.739 33.399 31.823 -0.273 0.000 0.994 163 V HN 0.808 nan 8.190 nan 0.000 0.442 164 K N 1.627 122.039 120.400 0.021 0.000 2.356 164 K HA 0.263 4.583 4.320 0.000 0.000 0.195 164 K C 0.372 177.009 176.600 0.062 0.000 1.037 164 K CA 0.152 56.458 56.287 0.032 0.000 1.014 164 K CB 0.395 32.914 32.500 0.030 0.000 0.815 164 K HN 0.598 nan 8.250 nan 0.000 0.507 165 R N 2.248 122.817 120.500 0.115 0.000 2.445 165 R HA 0.084 4.424 4.340 0.000 0.000 0.308 165 R C -0.099 176.322 176.300 0.200 0.000 0.961 165 R CA -0.424 55.758 56.100 0.136 0.000 0.862 165 R CB 1.413 31.791 30.300 0.131 0.000 1.144 165 R HN 0.131 nan 8.270 nan 0.000 0.447 166 Q N 1.651 121.535 119.800 0.140 0.000 2.524 166 Q HA 0.460 4.800 4.340 0.000 0.000 0.246 166 Q C -0.045 176.073 176.000 0.198 0.000 1.063 166 Q CA -0.078 55.824 55.803 0.165 0.000 0.945 166 Q CB 0.881 29.678 28.738 0.097 0.000 1.292 166 Q HN 0.720 nan 8.270 nan 0.000 0.518 167 G N 0.001 108.939 108.800 0.231 0.000 2.356 167 G HA2 0.210 4.170 3.960 0.000 0.000 0.300 167 G HA3 0.210 4.170 3.960 0.000 0.000 0.300 167 G C -1.903 173.087 174.900 0.150 0.000 1.331 167 G CA -0.937 44.216 45.100 0.087 0.000 0.905 167 G HN 0.443 nan 8.290 nan 0.000 0.587 168 L N 0.045 121.242 121.223 -0.043 0.000 2.334 168 L HA 0.814 5.154 4.340 0.000 0.000 0.277 168 L C -0.616 176.221 176.870 -0.056 0.000 1.075 168 L CA -0.729 54.144 54.840 0.055 0.000 0.804 168 L CB 0.686 42.751 42.059 0.010 0.000 1.174 168 L HN 0.605 nan 8.230 nan 0.000 0.438 169 Y N 2.085 122.464 120.300 0.133 0.000 2.562 169 Y HA 0.287 4.837 4.550 0.000 0.000 0.345 169 Y C -0.851 175.175 175.900 0.210 0.000 1.045 169 Y CA -0.782 57.406 58.100 0.147 0.000 1.028 169 Y CB 1.802 40.327 38.460 0.109 0.000 1.297 169 Y HN 0.417 nan 8.280 nan 0.000 0.463 170 Y N 3.841 124.308 120.300 0.278 0.000 2.353 170 Y HA 0.694 5.244 4.550 0.000 0.000 0.340 170 Y C -1.087 175.003 175.900 0.317 0.000 0.972 170 Y CA -1.142 57.105 58.100 0.245 0.000 1.157 170 Y CB 0.328 38.900 38.460 0.186 0.000 1.157 170 Y HN 0.460 nan 8.280 nan 0.000 0.495 171 I N 8.271 128.664 120.570 -0.296 0.000 2.474 171 I HA 0.380 4.550 4.170 0.000 0.000 0.294 171 I C -1.231 174.734 176.117 -0.254 0.000 1.005 171 I CA -1.089 60.101 61.300 -0.183 0.000 1.113 171 I CB 1.539 39.518 38.000 -0.035 0.000 1.289 171 I HN 0.645 nan 8.210 nan 0.000 0.436 172 Y N 4.018 124.195 120.300 -0.206 0.000 2.625 172 Y HA 0.918 5.468 4.550 0.000 0.000 0.338 172 Y C -1.247 174.645 175.900 -0.014 0.000 1.123 172 Y CA -1.450 56.563 58.100 -0.146 0.000 1.046 172 Y CB 1.660 40.070 38.460 -0.084 0.000 1.299 172 Y HN 0.569 nan 8.280 nan 0.000 0.464 173 A N 2.310 125.153 122.820 0.038 0.000 2.480 173 A HA 0.467 4.787 4.320 0.000 0.000 0.289 173 A C -1.861 175.736 177.584 0.022 0.000 1.044 173 A CA -0.695 51.350 52.037 0.013 0.000 0.761 173 A CB 1.861 20.777 19.000 -0.140 0.000 1.289 173 A HN 0.713 nan 8.150 nan 0.000 0.401 174 Q N 1.524 121.428 119.800 0.172 0.000 2.271 174 Q HA 0.636 4.976 4.340 0.000 0.000 0.258 174 Q C -1.539 174.629 176.000 0.280 0.000 0.936 174 Q CA -0.279 55.654 55.803 0.217 0.000 0.909 174 Q CB 1.853 30.804 28.738 0.355 0.000 1.253 174 Q HN 0.628 nan 8.270 nan 0.000 0.440 175 V N 2.968 123.040 119.914 0.263 0.000 2.612 175 V HA 0.334 4.454 4.120 0.000 0.000 0.301 175 V C -0.217 176.037 176.094 0.266 0.000 1.059 175 V CA -0.560 61.901 62.300 0.269 0.000 0.886 175 V CB 2.110 34.091 31.823 0.263 0.000 1.007 175 V HN 0.864 nan 8.190 nan 0.000 0.426 176 T N 4.689 119.364 114.554 0.203 0.000 2.912 176 T HA 0.902 5.252 4.350 0.000 0.000 0.288 176 T C -0.928 173.774 174.700 0.003 0.000 1.030 176 T CA -0.394 61.759 62.100 0.089 0.000 1.020 176 T CB 1.487 70.369 68.868 0.024 0.000 1.056 176 T HN 0.747 nan 8.240 nan 0.000 0.480 177 F N 0.470 120.205 119.950 -0.359 0.000 2.685 177 F HA 0.825 5.352 4.527 0.000 0.000 0.315 177 F C -1.182 174.404 175.800 -0.358 0.000 1.126 177 F CA -1.821 55.920 58.000 -0.431 0.000 0.950 177 F CB 0.760 39.294 39.000 -0.778 0.000 1.360 177 F HN 0.750 nan 8.300 nan 0.000 0.469 178 c N 2.320 120.729 118.600 -0.317 0.000 2.431 178 c HA 0.895 5.465 4.570 0.000 0.000 0.321 178 c C -0.392 173.602 174.090 -0.160 0.000 1.202 178 c CA 0.586 56.721 56.329 -0.323 0.000 1.398 178 c CB 0.256 42.624 42.510 -0.237 0.000 2.047 178 c HN 1.205 nan 8.230 nan 0.000 0.465 179 S N 4.997 120.596 115.700 -0.169 0.000 2.929 179 S HA 0.627 5.097 4.470 0.000 0.000 0.311 179 S C -1.454 173.083 174.600 -0.106 0.000 1.213 179 S CA -0.657 57.480 58.200 -0.105 0.000 0.908 179 S CB 1.294 64.447 63.200 -0.078 0.000 1.287 179 S HN 0.827 nan 8.310 nan 0.000 0.594 180 N N -0.464 118.156 118.700 -0.134 0.000 2.321 180 N HA 0.357 5.097 4.740 0.000 0.000 0.290 180 N C 0.814 176.317 175.510 -0.010 0.000 1.212 180 N CA -0.607 52.404 53.050 -0.063 0.000 0.767 180 N CB 2.387 40.838 38.487 -0.059 0.000 1.494 180 N HN 0.793 nan 8.380 nan 0.000 0.479 181 R N 1.161 121.687 120.500 0.044 0.000 2.107 181 R HA -0.083 4.258 4.340 0.000 0.000 0.223 181 R C 1.445 177.788 176.300 0.072 0.000 1.138 181 R CA 1.466 57.623 56.100 0.095 0.000 0.900 181 R CB -0.716 29.624 30.300 0.066 0.000 0.814 181 R HN 0.464 nan 8.270 nan 0.000 0.437 182 E N 1.034 121.256 120.200 0.036 0.000 2.106 182 E HA -0.052 4.298 4.350 0.000 0.000 0.192 182 E C 1.799 178.404 176.600 0.008 0.000 0.984 182 E CA 1.412 57.829 56.400 0.028 0.000 0.806 182 E CB -0.434 29.277 29.700 0.018 0.000 0.750 182 E HN 0.489 nan 8.360 nan 0.000 0.458 183 A N 0.133 122.943 122.820 -0.017 0.000 2.371 183 A HA -0.344 3.977 4.320 0.000 0.000 0.222 183 A C 2.517 180.079 177.584 -0.036 0.000 1.456 183 A CA 2.902 54.917 52.037 -0.037 0.000 0.945 183 A CB -1.487 17.472 19.000 -0.068 0.000 0.769 183 A HN 0.344 nan 8.150 nan 0.000 0.531 184 S N -2.314 113.337 115.700 -0.081 0.000 2.446 184 S HA 0.109 4.579 4.470 0.000 0.000 0.225 184 S C 1.611 176.228 174.600 0.028 0.000 1.016 184 S CA 1.267 59.440 58.200 -0.044 0.000 0.943 184 S CB -0.282 62.861 63.200 -0.096 0.000 0.786 184 S HN 0.829 nan 8.310 nan 0.000 0.508 185 S N 0.688 116.413 115.700 0.043 0.000 4.157 185 S HA -0.460 4.010 4.470 0.000 0.000 0.538 185 S C 1.045 175.790 174.600 0.240 0.000 1.476 185 S CA 2.885 61.187 58.200 0.171 0.000 3.851 185 S CB -1.535 61.718 63.200 0.089 0.000 1.659 185 S HN 0.889 nan 8.310 nan 0.000 0.454 186 Q N 0.007 119.886 119.800 0.131 0.000 2.046 186 Q HA -0.193 4.147 4.340 0.000 0.000 0.437 186 Q C 0.423 176.482 176.000 0.098 0.000 0.778 186 Q CA 1.883 57.748 55.803 0.103 0.000 0.836 186 Q CB -1.659 27.141 28.738 0.103 0.000 3.591 186 Q HN 1.736 nan 8.270 nan 0.000 0.849 187 A N 0.487 123.349 122.820 0.071 0.000 2.298 187 A HA 0.784 5.104 4.320 0.000 0.000 0.302 187 A C -2.188 175.366 177.584 -0.050 0.000 1.177 187 A CA -0.926 51.119 52.037 0.013 0.000 0.912 187 A CB 0.001 18.997 19.000 -0.007 0.000 1.331 187 A HN 0.695 nan 8.150 nan 0.000 0.504 188 P HA 0.122 nan 4.420 nan 0.000 0.280 188 P C -0.886 176.279 177.300 -0.224 0.000 1.278 188 P CA 0.144 63.112 63.100 -0.221 0.000 0.787 188 P CB 0.260 31.895 31.700 -0.108 0.000 1.163 189 F N 1.279 120.991 119.950 -0.396 0.000 2.325 189 F HA 0.438 4.965 4.527 0.000 0.000 0.369 189 F C -0.375 175.221 175.800 -0.340 0.000 1.095 189 F CA -1.287 56.482 58.000 -0.384 0.000 1.082 189 F CB -0.185 38.390 39.000 -0.709 0.000 1.289 189 F HN 0.084 nan 8.300 nan 0.000 0.462 190 I N 4.708 124.958 120.570 -0.533 0.000 2.498 190 I HA 0.886 5.056 4.170 0.000 0.000 0.301 190 I C -0.965 174.814 176.117 -0.563 0.000 0.984 190 I CA -0.480 60.596 61.300 -0.374 0.000 1.204 190 I CB 1.393 39.268 38.000 -0.208 0.000 1.362 190 I HN 0.587 nan 8.210 nan 0.000 0.471 191 A N 4.484 127.129 122.820 -0.291 0.000 2.374 191 A HA 0.914 5.234 4.320 0.000 0.000 0.317 191 A C -0.786 176.705 177.584 -0.155 0.000 1.094 191 A CA -0.527 51.371 52.037 -0.231 0.000 0.765 191 A CB 1.146 20.129 19.000 -0.029 0.000 1.268 191 A HN 0.843 nan 8.150 nan 0.000 0.438 192 S N 1.279 116.873 115.700 -0.177 0.000 2.548 192 S HA 0.511 4.982 4.470 0.000 0.000 0.276 192 S C -0.952 173.482 174.600 -0.276 0.000 1.129 192 S CA -0.520 57.565 58.200 -0.192 0.000 0.931 192 S CB 1.453 64.537 63.200 -0.193 0.000 1.068 192 S HN 0.768 nan 8.310 nan 0.000 0.480 193 L N 2.884 123.939 121.223 -0.281 0.000 2.261 193 L HA 0.451 4.791 4.340 0.000 0.000 0.289 193 L C -0.971 175.607 176.870 -0.486 0.000 1.059 193 L CA -0.213 54.403 54.840 -0.373 0.000 0.816 193 L CB -0.256 41.646 42.059 -0.261 0.000 1.191 193 L HN 0.798 nan 8.230 nan 0.000 0.431 194 C N 4.981 123.808 119.300 -0.789 0.000 2.397 194 C HA 0.616 5.076 4.460 0.000 0.000 0.343 194 C C 0.072 174.622 174.990 -0.734 0.000 1.188 194 C CA -0.819 57.631 59.018 -0.946 0.000 1.992 194 C CB 1.517 28.273 27.740 -1.639 0.000 2.358 194 C HN 0.709 nan 8.230 nan 0.000 0.518 195 L N 2.495 123.501 121.223 -0.361 0.000 2.362 195 L HA 0.805 5.145 4.340 0.000 0.000 0.271 195 L C -0.719 176.184 176.870 0.056 0.000 1.002 195 L CA -0.292 54.466 54.840 -0.137 0.000 0.818 195 L CB 1.299 43.236 42.059 -0.204 0.000 1.298 195 L HN 0.552 nan 8.230 nan 0.000 0.420 196 K N 2.694 123.170 120.400 0.126 0.000 2.621 196 K HA 0.501 4.821 4.320 0.000 0.000 0.233 196 K C -1.102 175.521 176.600 0.038 0.000 0.972 196 K CA -0.122 56.238 56.287 0.122 0.000 0.988 196 K CB 0.981 33.577 32.500 0.160 0.000 1.187 196 K HN 0.724 nan 8.250 nan 0.000 0.471 197 S N 4.414 120.125 115.700 0.018 0.000 2.586 197 S HA 0.583 5.053 4.470 0.000 0.000 0.274 197 S C -2.290 172.303 174.600 -0.011 0.000 1.281 197 S CA -1.326 56.874 58.200 0.001 0.000 1.035 197 S CB 0.456 63.660 63.200 0.008 0.000 0.962 197 S HN 0.508 nan 8.310 nan 0.000 0.512 198 P HA 0.173 nan 4.420 nan 0.000 0.264 198 P C 0.712 177.992 177.300 -0.034 0.000 1.193 198 P CA 0.959 64.041 63.100 -0.030 0.000 0.763 198 P CB 0.065 31.752 31.700 -0.022 0.000 0.810 199 G N 2.398 111.160 108.800 -0.062 0.000 2.198 199 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 199 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 199 G C 0.012 174.873 174.900 -0.064 0.000 1.025 199 G CA -0.208 44.850 45.100 -0.071 0.000 0.769 199 G HN 0.661 nan 8.290 nan 0.000 0.507 200 R N -1.437 119.018 120.500 -0.075 0.000 2.740 200 R HA 0.600 4.940 4.340 0.000 0.000 0.273 200 R C -0.131 176.143 176.300 -0.043 0.000 0.998 200 R CA -1.024 55.077 56.100 0.003 0.000 0.900 200 R CB 0.755 31.090 30.300 0.058 0.000 1.223 200 R HN 0.061 nan 8.270 nan 0.000 0.466 201 F N 1.213 121.167 119.950 0.007 0.000 2.435 201 F HA 0.121 4.648 4.527 0.000 0.000 0.316 201 F C 1.774 177.587 175.800 0.022 0.000 1.220 201 F CA 0.121 58.128 58.000 0.011 0.000 1.241 201 F CB 0.452 39.456 39.000 0.007 0.000 1.234 201 F HN 0.316 nan 8.300 nan 0.000 0.569 202 E N 0.097 120.433 120.200 0.227 0.000 2.683 202 E HA 0.250 4.600 4.350 0.000 0.000 0.266 202 E C -0.369 176.310 176.600 0.132 0.000 1.434 202 E CA -0.020 56.489 56.400 0.183 0.000 1.137 202 E CB 0.420 30.255 29.700 0.224 0.000 0.992 202 E HN 0.470 nan 8.360 nan 0.000 0.607 203 R N -0.626 119.913 120.500 0.065 0.000 3.112 203 R HA 0.224 4.564 4.340 0.000 0.000 0.271 203 R C -2.083 174.164 176.300 -0.089 0.000 1.008 203 R CA -0.356 55.744 56.100 -0.001 0.000 0.903 203 R CB 0.329 30.631 30.300 0.004 0.000 1.267 203 R HN 0.447 nan 8.270 nan 0.000 0.514 204 I N 5.506 126.018 120.570 -0.097 0.000 2.359 204 I HA 0.229 4.399 4.170 0.000 0.000 0.294 204 I C 0.708 176.734 176.117 -0.152 0.000 0.987 204 I CA -0.684 60.524 61.300 -0.153 0.000 1.225 204 I CB 1.645 39.578 38.000 -0.112 0.000 1.366 204 I HN 0.634 nan 8.210 nan 0.000 0.466 205 L N 5.540 126.624 121.223 -0.230 0.000 2.262 205 L HA 0.217 4.557 4.340 0.000 0.000 0.197 205 L C -0.194 176.652 176.870 -0.040 0.000 1.073 205 L CA 0.659 55.361 54.840 -0.230 0.000 0.800 205 L CB 0.095 41.742 42.059 -0.686 0.000 0.987 205 L HN 0.393 nan 8.230 nan 0.000 0.470 206 L N -1.107 120.074 121.223 -0.071 0.000 2.277 206 L HA 0.595 4.935 4.340 0.000 0.000 0.254 206 L C -0.656 176.187 176.870 -0.045 0.000 1.044 206 L CA -0.654 54.190 54.840 0.008 0.000 0.842 206 L CB 1.655 43.750 42.059 0.060 0.000 1.422 206 L HN 0.055 nan 8.230 nan 0.000 0.422 207 R N -0.377 120.114 120.500 -0.014 0.000 2.633 207 R HA 0.762 5.102 4.340 0.000 0.000 0.255 207 R C -1.607 174.694 176.300 0.003 0.000 1.106 207 R CA -0.563 55.516 56.100 -0.034 0.000 0.959 207 R CB 2.277 32.545 30.300 -0.053 0.000 1.259 207 R HN 0.860 nan 8.270 nan 0.000 0.453 208 A N 1.398 124.224 122.820 0.009 0.000 2.423 208 A HA 0.981 5.301 4.320 0.000 0.000 0.304 208 A C -1.491 176.119 177.584 0.042 0.000 1.104 208 A CA -0.428 51.641 52.037 0.053 0.000 0.757 208 A CB 2.107 21.167 19.000 0.100 0.000 1.313 208 A HN 0.759 nan 8.150 nan 0.000 0.423 209 A N 1.634 124.494 122.820 0.066 0.000 2.512 209 A HA 0.673 4.993 4.320 0.000 0.000 0.294 209 A C -1.183 176.458 177.584 0.095 0.000 1.054 209 A CA -0.618 51.454 52.037 0.057 0.000 0.756 209 A CB 0.963 19.956 19.000 -0.011 0.000 1.293 209 A HN 0.782 nan 8.150 nan 0.000 0.395 210 N N -0.138 118.656 118.700 0.156 0.000 2.531 210 N HA 0.781 5.521 4.740 0.000 0.000 0.290 210 N C -0.886 174.685 175.510 0.102 0.000 1.257 210 N CA -0.366 52.787 53.050 0.171 0.000 0.863 210 N CB 1.553 40.221 38.487 0.301 0.000 1.320 210 N HN 0.509 nan 8.380 nan 0.000 0.538 211 T N -0.521 114.078 114.554 0.075 0.000 2.772 211 T HA 0.311 4.661 4.350 0.000 0.000 0.288 211 T C -0.570 174.173 174.700 0.071 0.000 0.994 211 T CA -0.537 61.563 62.100 0.000 0.000 0.951 211 T CB -0.353 68.525 68.868 0.016 0.000 0.933 211 T HN 0.381 nan 8.240 nan 0.000 0.447 212 H N 1.779 120.959 119.070 0.184 0.000 3.212 212 H HA 0.076 4.632 4.556 0.000 0.000 0.292 212 H C 1.308 176.667 175.328 0.052 0.000 0.922 212 H CA 0.274 56.407 56.048 0.142 0.000 1.389 212 H CB 0.350 30.194 29.762 0.137 0.000 1.321 212 H HN 0.708 nan 8.280 nan 0.000 0.563 213 S N 1.680 117.453 115.700 0.122 0.000 2.661 213 S HA 0.098 4.568 4.470 0.000 0.000 0.265 213 S C 1.643 176.264 174.600 0.036 0.000 1.225 213 S CA -0.196 58.027 58.200 0.038 0.000 0.986 213 S CB 1.540 64.721 63.200 -0.032 0.000 1.008 213 S HN 0.725 nan 8.310 nan 0.000 0.565 214 S N 0.901 116.609 115.700 0.012 0.000 2.441 214 S HA 0.297 4.767 4.470 0.000 0.000 0.224 214 S C 1.162 175.754 174.600 -0.013 0.000 1.043 214 S CA 0.350 58.554 58.200 0.006 0.000 0.948 214 S CB -1.425 61.780 63.200 0.008 0.000 0.810 214 S HN 1.693 nan 8.310 nan 0.000 0.504 215 A N 3.327 126.132 122.820 -0.024 0.000 2.407 215 A HA 0.014 4.334 4.320 0.000 0.000 0.303 215 A C 0.355 177.916 177.584 -0.038 0.000 0.910 215 A CA 0.524 52.540 52.037 -0.034 0.000 1.219 215 A CB -0.429 18.540 19.000 -0.052 0.000 0.726 215 A HN 0.431 nan 8.150 nan 0.000 0.375 216 K N 3.800 124.183 120.400 -0.028 0.000 2.144 216 K HA 0.284 4.605 4.320 0.000 0.000 0.270 216 K C -1.065 175.517 176.600 -0.030 0.000 1.005 216 K CA -1.493 54.778 56.287 -0.028 0.000 0.932 216 K CB 0.836 33.325 32.500 -0.019 0.000 1.021 216 K HN 0.570 nan 8.250 nan 0.000 0.462 217 P HA -0.054 nan 4.420 nan 0.000 0.217 217 P C 0.451 177.724 177.300 -0.046 0.000 1.151 217 P CA 0.693 63.773 63.100 -0.033 0.000 0.828 217 P CB 0.164 31.846 31.700 -0.030 0.000 0.788 218 c N -2.635 115.929 118.600 -0.061 0.000 3.170 218 c HA 0.868 5.438 4.570 0.000 0.000 0.319 218 c C -0.116 173.910 174.090 -0.107 0.000 1.260 218 c CA -0.635 55.642 56.329 -0.086 0.000 1.374 218 c CB 1.571 44.023 42.510 -0.097 0.000 1.739 218 c HN 0.284 nan 8.230 nan 0.000 0.479 219 G N 1.693 110.412 108.800 -0.135 0.000 2.478 219 G HA2 0.571 4.531 3.960 0.000 0.000 0.317 219 G HA3 0.571 4.531 3.960 0.000 0.000 0.317 219 G C -0.825 173.911 174.900 -0.274 0.000 1.259 219 G CA -0.238 44.767 45.100 -0.158 0.000 0.933 219 G HN 0.960 nan 8.290 nan 0.000 0.478 220 Q N 0.443 120.070 119.800 -0.289 0.000 2.443 220 Q HA 0.383 4.723 4.340 0.000 0.000 0.232 220 Q C -0.256 175.467 176.000 -0.460 0.000 1.026 220 Q CA 0.249 55.793 55.803 -0.432 0.000 0.924 220 Q CB 0.891 29.402 28.738 -0.378 0.000 1.256 220 Q HN 0.525 nan 8.270 nan 0.000 0.519 221 Q N 0.107 119.520 119.800 -0.644 0.000 2.386 221 Q HA 0.348 4.689 4.340 0.000 0.000 0.274 221 Q C -1.584 174.233 176.000 -0.304 0.000 1.011 221 Q CA -0.327 55.189 55.803 -0.479 0.000 0.867 221 Q CB 2.492 30.851 28.738 -0.631 0.000 1.409 221 Q HN 0.528 nan 8.270 nan 0.000 0.395 222 S N 1.313 116.992 115.700 -0.035 0.000 2.681 222 S HA 0.731 5.201 4.470 0.000 0.000 0.299 222 S C -0.710 174.018 174.600 0.213 0.000 1.113 222 S CA -0.483 57.787 58.200 0.116 0.000 1.013 222 S CB 0.895 64.188 63.200 0.156 0.000 1.076 222 S HN 0.435 nan 8.310 nan 0.000 0.534 223 I N 1.008 121.737 120.570 0.265 0.000 2.722 223 I HA 0.361 4.531 4.170 0.000 0.000 0.295 223 I C -1.313 174.976 176.117 0.286 0.000 1.161 223 I CA -0.480 60.982 61.300 0.271 0.000 1.032 223 I CB 2.292 40.465 38.000 0.288 0.000 1.244 223 I HN 0.690 nan 8.210 nan 0.000 0.421 224 H N 6.150 125.321 119.070 0.168 0.000 2.934 224 H HA 0.708 5.264 4.556 0.000 0.000 0.340 224 H C -1.854 173.569 175.328 0.158 0.000 1.008 224 H CA -0.490 55.662 56.048 0.174 0.000 1.317 224 H CB 1.346 31.204 29.762 0.159 0.000 1.670 224 H HN 0.350 nan 8.280 nan 0.000 0.516 225 L N 3.556 124.743 121.223 -0.061 0.000 2.439 225 L HA 0.826 5.166 4.340 0.000 0.000 0.270 225 L C 0.248 177.154 176.870 0.059 0.000 0.972 225 L CA -0.556 54.330 54.840 0.077 0.000 0.836 225 L CB 1.810 43.904 42.059 0.058 0.000 1.255 225 L HN 0.683 nan 8.230 nan 0.000 0.404 226 G N 0.562 109.464 108.800 0.170 0.000 3.211 226 G HA2 0.887 4.847 3.960 0.000 0.000 0.167 226 G HA3 0.887 4.847 3.960 0.000 0.000 0.167 226 G C -0.288 174.644 174.900 0.053 0.000 1.212 226 G CA -0.904 44.211 45.100 0.024 0.000 0.928 226 G HN 1.207 nan 8.290 nan 0.000 0.607 227 G N -2.231 106.566 108.800 -0.006 0.000 2.931 227 G HA2 0.356 4.316 3.960 0.000 0.000 0.675 227 G HA3 0.356 4.316 3.960 0.000 0.000 0.675 227 G C -0.997 173.718 174.900 -0.307 0.000 1.339 227 G CA -0.304 44.745 45.100 -0.084 0.000 0.866 227 G HN 1.119 nan 8.290 nan 0.000 0.616 228 V N 2.318 122.040 119.914 -0.319 0.000 2.546 228 V HA 0.785 4.905 4.120 0.000 0.000 0.284 228 V C 0.166 175.909 176.094 -0.586 0.000 1.050 228 V CA 0.196 62.377 62.300 -0.197 0.000 0.981 228 V CB 0.767 32.577 31.823 -0.021 0.000 0.990 228 V HN 0.602 nan 8.190 nan 0.000 0.474 229 F N 1.844 121.864 119.950 0.116 0.000 2.650 229 F HA 0.538 5.065 4.527 0.000 0.000 0.320 229 F C -0.025 175.857 175.800 0.137 0.000 1.091 229 F CA -0.967 57.090 58.000 0.094 0.000 0.962 229 F CB 1.837 40.870 39.000 0.054 0.000 1.363 229 F HN 0.381 nan 8.300 nan 0.000 0.482 230 E N 1.748 122.143 120.200 0.325 0.000 2.133 230 E HA 0.602 4.952 4.350 0.000 0.000 0.274 230 E C -1.712 175.023 176.600 0.225 0.000 0.930 230 E CA -0.369 56.178 56.400 0.244 0.000 0.770 230 E CB 0.966 30.760 29.700 0.157 0.000 1.104 230 E HN 0.517 nan 8.360 nan 0.000 0.403 231 L N 3.627 125.005 121.223 0.257 0.000 2.317 231 L HA 0.395 4.735 4.340 0.000 0.000 0.281 231 L C 0.192 177.137 176.870 0.124 0.000 1.024 231 L CA -1.191 53.728 54.840 0.133 0.000 0.810 231 L CB 1.616 43.666 42.059 -0.014 0.000 1.240 231 L HN 0.469 nan 8.230 nan 0.000 0.427 232 Q N 3.487 123.326 119.800 0.065 0.000 2.299 232 Q HA 0.289 4.629 4.340 0.000 0.000 0.246 232 Q C -2.239 173.790 176.000 0.048 0.000 0.935 232 Q CA -1.816 54.022 55.803 0.058 0.000 0.887 232 Q CB 1.117 29.878 28.738 0.038 0.000 1.223 232 Q HN 0.277 nan 8.270 nan 0.000 0.439 233 P HA 0.003 nan 4.420 nan 0.000 0.267 233 P C 0.352 177.662 177.300 0.017 0.000 1.205 233 P CA 0.791 63.917 63.100 0.043 0.000 0.765 233 P CB 0.534 32.260 31.700 0.044 0.000 0.828 234 G N 1.850 110.651 108.800 0.002 0.000 2.195 234 G HA2 -0.126 3.834 3.960 0.000 0.000 0.224 234 G HA3 -0.126 3.834 3.960 0.000 0.000 0.224 234 G C 0.410 175.295 174.900 -0.026 0.000 0.990 234 G CA 0.018 45.111 45.100 -0.012 0.000 0.639 234 G HN 0.841 nan 8.290 nan 0.000 0.514 235 A N -0.008 122.791 122.820 -0.035 0.000 2.547 235 A HA 0.644 4.964 4.320 0.000 0.000 0.233 235 A C 0.875 178.417 177.584 -0.071 0.000 1.067 235 A CA 1.611 53.616 52.037 -0.053 0.000 0.763 235 A CB 0.365 19.318 19.000 -0.079 0.000 1.007 235 A HN 2.178 nan 8.150 nan 0.000 0.506 236 S N 0.298 115.972 115.700 -0.044 0.000 2.562 236 S HA 0.548 5.018 4.470 0.000 0.000 0.274 236 S C -0.775 173.862 174.600 0.061 0.000 1.160 236 S CA -0.078 58.111 58.200 -0.018 0.000 0.933 236 S CB 0.815 64.018 63.200 0.005 0.000 1.100 236 S HN 2.040 nan 8.310 nan 0.000 0.468 237 V N 1.454 121.403 119.914 0.058 0.000 2.881 237 V HA 1.038 5.158 4.120 0.000 0.000 0.316 237 V C -0.655 175.650 176.094 0.352 0.000 1.070 237 V CA -1.022 61.351 62.300 0.121 0.000 0.976 237 V CB 0.884 32.700 31.823 -0.012 0.000 1.038 237 V HN 1.259 nan 8.190 nan 0.000 0.446 238 F N 0.430 120.377 119.950 -0.005 0.000 2.615 238 F HA 0.858 5.385 4.527 0.000 0.000 0.312 238 F C -1.053 174.579 175.800 -0.281 0.000 1.119 238 F CA -1.303 56.639 58.000 -0.096 0.000 0.979 238 F CB 1.071 40.065 39.000 -0.009 0.000 1.266 238 F HN 0.408 nan 8.300 nan 0.000 0.444 239 V N 3.021 122.702 119.914 -0.387 0.000 2.546 239 V HA 0.453 4.573 4.120 0.000 0.000 0.284 239 V C -0.582 175.489 176.094 -0.038 0.000 1.050 239 V CA -0.288 61.810 62.300 -0.337 0.000 0.981 239 V CB 1.298 32.949 31.823 -0.287 0.000 0.990 239 V HN 0.844 nan 8.190 nan 0.000 0.474 240 N N 2.899 121.536 118.700 -0.104 0.000 2.260 240 N HA 0.703 5.443 4.740 0.000 0.000 0.293 240 N C -1.026 174.409 175.510 -0.124 0.000 1.058 240 N CA -0.435 52.599 53.050 -0.027 0.000 0.824 240 N CB 2.295 40.796 38.487 0.024 0.000 1.551 240 N HN 0.632 nan 8.380 nan 0.000 0.475 241 V N 0.348 120.173 119.914 -0.149 0.000 3.141 241 V HA 0.624 4.744 4.120 0.000 0.000 0.312 241 V C 1.241 177.124 176.094 -0.351 0.000 1.157 241 V CA 0.037 62.130 62.300 -0.345 0.000 1.041 241 V CB 0.965 32.564 31.823 -0.373 0.000 1.071 241 V HN 0.778 nan 8.190 nan 0.000 0.441 242 T N -1.089 113.109 114.554 -0.593 0.000 2.777 242 T HA -0.039 4.311 4.350 0.000 0.000 0.266 242 T C 0.535 175.111 174.700 -0.206 0.000 1.040 242 T CA 1.917 63.788 62.100 -0.383 0.000 1.141 242 T CB -0.374 68.238 68.868 -0.427 0.000 0.868 242 T HN 0.990 nan 8.240 nan 0.000 0.444 243 D N 1.092 121.400 120.400 -0.154 0.000 2.364 243 D HA 0.334 4.974 4.640 0.000 0.000 0.251 243 D C -2.060 174.314 176.300 0.123 0.000 1.282 243 D CA -2.242 51.781 54.000 0.038 0.000 0.927 243 D CB 1.837 42.710 40.800 0.121 0.000 1.267 243 D HN 0.056 nan 8.370 nan 0.000 0.531 244 P HA -0.149 nan 4.420 nan 0.000 0.220 244 P C 1.267 178.618 177.300 0.085 0.000 1.148 244 P CA 0.697 63.840 63.100 0.072 0.000 0.803 244 P CB 0.028 31.739 31.700 0.018 0.000 0.782 245 S N 0.008 115.749 115.700 0.069 0.000 2.559 245 S HA -0.174 4.297 4.470 0.000 0.000 0.250 245 S C 1.365 176.007 174.600 0.070 0.000 0.977 245 S CA 0.911 59.146 58.200 0.059 0.000 0.958 245 S CB -1.154 62.070 63.200 0.039 0.000 0.751 245 S HN 0.506 nan 8.310 nan 0.000 0.534 246 Q N -0.241 119.620 119.800 0.101 0.000 1.989 246 Q HA 0.353 4.693 4.340 0.000 0.000 0.215 246 Q C -0.077 175.966 176.000 0.071 0.000 0.809 246 Q CA -0.325 55.529 55.803 0.083 0.000 1.024 246 Q CB -0.092 28.702 28.738 0.093 0.000 1.236 246 Q HN 0.409 nan 8.270 nan 0.000 0.429 247 V N -0.293 119.646 119.914 0.041 0.000 2.953 247 V HA 0.547 4.667 4.120 0.000 0.000 0.304 247 V C -0.152 175.832 176.094 -0.184 0.000 1.073 247 V CA -0.046 62.231 62.300 -0.039 0.000 1.064 247 V CB 1.789 33.562 31.823 -0.084 0.000 1.047 247 V HN 0.290 nan 8.190 nan 0.000 0.478 248 S N 2.658 118.215 115.700 -0.238 0.000 2.525 248 S HA 0.509 4.979 4.470 0.000 0.000 0.278 248 S C 0.257 174.719 174.600 -0.231 0.000 1.234 248 S CA -0.423 57.616 58.200 -0.268 0.000 1.058 248 S CB 0.406 63.289 63.200 -0.528 0.000 0.983 248 S HN 0.944 nan 8.310 nan 0.000 0.495 249 H N 1.276 120.373 119.070 0.045 0.000 2.672 249 H HA 0.209 4.765 4.556 0.000 0.000 0.277 249 H C 1.329 176.787 175.328 0.217 0.000 1.074 249 H CA -0.139 55.980 56.048 0.119 0.000 1.173 249 H CB 0.189 29.982 29.762 0.050 0.000 1.558 249 H HN 0.725 nan 8.280 nan 0.000 0.539 250 G N 1.695 110.758 108.800 0.438 0.000 2.474 250 G HA2 -0.034 3.926 3.960 0.000 0.000 0.233 250 G HA3 -0.034 3.926 3.960 0.000 0.000 0.233 250 G C 0.554 175.668 174.900 0.357 0.000 1.278 250 G CA 0.143 45.521 45.100 0.463 0.000 0.861 250 G HN 0.251 nan 8.290 nan 0.000 0.567 251 T N -0.153 114.507 114.554 0.177 0.000 2.923 251 T HA 0.336 4.687 4.350 0.000 0.000 0.304 251 T C 1.762 176.453 174.700 -0.015 0.000 1.044 251 T CA 1.340 63.503 62.100 0.106 0.000 1.141 251 T CB 0.135 69.047 68.868 0.073 0.000 1.023 251 T HN 2.357 nan 8.240 nan 0.000 0.533 252 G N 3.177 112.016 108.800 0.065 0.000 2.184 252 G HA2 -0.289 3.671 3.960 0.000 0.000 0.264 252 G HA3 -0.289 3.671 3.960 0.000 0.000 0.264 252 G C 0.559 175.479 174.900 0.033 0.000 0.975 252 G CA 0.522 45.633 45.100 0.018 0.000 0.642 252 G HN 0.671 nan 8.290 nan 0.000 0.536 253 F N 1.416 121.457 119.950 0.151 0.000 2.074 253 F HA 0.241 4.768 4.527 0.000 0.000 0.290 253 F C 1.959 177.864 175.800 0.174 0.000 1.118 253 F CA 1.884 59.963 58.000 0.132 0.000 1.199 253 F CB -0.479 38.569 39.000 0.080 0.000 1.012 253 F HN 0.061 nan 8.300 nan 0.000 0.472 254 T N 1.750 116.539 114.554 0.390 0.000 2.756 254 T HA 0.545 4.895 4.350 0.000 0.000 0.290 254 T C -0.432 174.562 174.700 0.491 0.000 0.985 254 T CA -0.546 61.768 62.100 0.356 0.000 0.955 254 T CB 1.044 70.011 68.868 0.165 0.000 0.930 254 T HN 0.090 nan 8.240 nan 0.000 0.451 255 S N 2.544 118.560 115.700 0.526 0.000 2.704 255 S HA 0.907 5.377 4.470 0.000 0.000 0.296 255 S C -1.400 173.315 174.600 0.192 0.000 1.138 255 S CA -0.977 57.482 58.200 0.431 0.000 0.875 255 S CB 2.038 65.447 63.200 0.349 0.000 1.151 255 S HN 0.560 nan 8.310 nan 0.000 0.500 256 F N -0.410 119.208 119.950 -0.553 0.000 2.650 256 F HA 0.746 5.273 4.527 0.000 0.000 0.310 256 F C -0.444 174.802 175.800 -0.924 0.000 1.112 256 F CA 0.173 57.593 58.000 -0.967 0.000 0.986 256 F CB 1.305 39.099 39.000 -2.009 0.000 1.285 256 F HN 1.173 nan 8.300 nan 0.000 0.440 257 G N 3.446 111.430 108.800 -1.361 0.000 2.368 257 G HA2 0.648 4.609 3.960 0.000 0.000 0.293 257 G HA3 0.648 4.609 3.960 0.000 0.000 0.293 257 G C -2.722 171.546 174.900 -1.054 0.000 1.467 257 G CA -0.316 44.046 45.100 -1.230 0.000 0.804 257 G HN 1.362 nan 8.290 nan 0.000 0.535 258 L N -1.510 119.468 121.223 -0.409 0.000 2.506 258 L HA 0.958 5.298 4.340 0.000 0.000 0.257 258 L C -0.977 175.997 176.870 0.174 0.000 0.964 258 L CA -1.177 53.624 54.840 -0.065 0.000 0.836 258 L CB 1.799 43.766 42.059 -0.154 0.000 1.384 258 L HN 1.016 nan 8.230 nan 0.000 0.410 259 L N -0.701 120.715 121.223 0.322 0.000 2.401 259 L HA 0.797 5.137 4.340 0.000 0.000 0.266 259 L C -0.511 176.532 176.870 0.288 0.000 0.991 259 L CA -0.759 54.257 54.840 0.294 0.000 0.818 259 L CB 1.846 44.069 42.059 0.274 0.000 1.321 259 L HN 0.798 nan 8.230 nan 0.000 0.413 260 K N 3.084 123.569 120.400 0.142 0.000 2.156 260 K HA 0.684 5.004 4.320 0.000 0.000 0.271 260 K C -0.639 175.886 176.600 -0.125 0.000 0.995 260 K CA -0.682 55.478 56.287 -0.212 0.000 0.890 260 K CB 0.967 33.187 32.500 -0.465 0.000 1.073 260 K HN 0.807 nan 8.250 nan 0.000 0.454 261 L N 0.000 121.134 121.223 -0.148 0.000 2.949 261 L HA 0.000 4.340 4.340 0.000 0.000 0.249 261 L CA 0.000 54.794 54.840 -0.076 0.000 0.813 261 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 261 L HN 0.000 nan 8.230 nan 0.000 0.502