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 3qd6_1_A DATA FIRST_RESID 119 DATA SEQUENCE NPQIAAHVIS EASSKTTSVL QWAEKGYYTM SNNLVTLENG KQLTVKRQGL DATA SEQUENCE YYIYAQVTFc SXXXXXXXXP 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 0.000 175.515 175.510 0.009 0.000 1.280 119 N CA 0.000 53.054 53.050 0.006 0.000 0.885 119 N CB 0.000 38.490 38.487 0.005 0.000 1.341 120 P HA -0.013 nan 4.420 nan 0.000 0.222 120 P C -0.629 176.677 177.300 0.010 0.000 1.157 120 P CA 0.746 63.850 63.100 0.007 0.000 0.816 120 P CB 0.187 31.888 31.700 0.002 0.000 0.813 121 Q N 0.964 120.771 119.800 0.012 0.000 2.286 121 Q HA 0.414 4.753 4.340 -0.000 0.000 0.257 121 Q C -0.737 175.285 176.000 0.037 0.000 0.941 121 Q CA -0.674 55.139 55.803 0.018 0.000 0.912 121 Q CB 0.853 29.600 28.738 0.014 0.000 1.192 121 Q HN 0.006 nan 8.270 nan 0.000 0.410 122 I N 2.399 123.003 120.570 0.058 0.000 2.291 122 I HA 0.517 4.687 4.170 -0.000 0.000 0.290 122 I C -0.307 175.888 176.117 0.130 0.000 1.050 122 I CA -0.006 61.356 61.300 0.103 0.000 1.245 122 I CB 1.113 39.216 38.000 0.171 0.000 1.405 122 I HN 0.780 nan 8.210 nan 0.000 0.478 123 A N 4.777 127.654 122.820 0.095 0.000 2.587 123 A HA 1.015 5.335 4.320 -0.000 0.000 0.293 123 A C -1.317 176.305 177.584 0.062 0.000 1.087 123 A CA -0.519 51.579 52.037 0.102 0.000 0.692 123 A CB 1.846 20.903 19.000 0.095 0.000 1.291 123 A HN 0.856 nan 8.150 nan 0.000 0.407 124 A N 0.622 123.476 122.820 0.057 0.000 2.540 124 A HA 0.696 5.016 4.320 -0.000 0.000 0.297 124 A C -1.501 176.112 177.584 0.048 0.000 1.056 124 A CA -0.286 51.758 52.037 0.012 0.000 0.700 124 A CB 1.148 20.100 19.000 -0.081 0.000 1.280 124 A HN 1.861 nan 8.150 nan 0.000 0.398 125 H N 0.998 120.064 119.070 -0.007 0.000 3.013 125 H HA 0.646 5.202 4.556 -0.000 0.000 0.326 125 H C -1.423 173.966 175.328 0.102 0.000 0.973 125 H CA -0.313 55.761 56.048 0.043 0.000 1.369 125 H CB 1.339 31.212 29.762 0.185 0.000 1.598 125 H HN 0.518 nan 8.280 nan 0.000 0.518 126 V N 5.275 124.982 119.914 -0.346 0.000 2.881 126 V HA 0.409 4.529 4.120 -0.000 0.000 0.316 126 V C -0.008 176.049 176.094 -0.063 0.000 1.070 126 V CA -1.000 61.239 62.300 -0.102 0.000 0.976 126 V CB 1.871 33.702 31.823 0.014 0.000 1.038 126 V HN 0.635 nan 8.190 nan 0.000 0.446 127 I N 1.944 122.620 120.570 0.178 0.000 2.437 127 I HA 0.350 4.520 4.170 -0.000 0.000 0.298 127 I C 0.724 177.126 176.117 0.474 0.000 0.984 127 I CA -0.035 61.436 61.300 0.285 0.000 1.214 127 I CB 1.653 39.776 38.000 0.205 0.000 1.365 127 I HN 0.868 nan 8.210 nan 0.000 0.469 128 S N 4.970 120.985 115.700 0.525 0.000 2.579 128 S HA 0.322 4.792 4.470 -0.000 0.000 0.275 128 S C -0.300 174.338 174.600 0.064 0.000 1.345 128 S CA -0.304 58.026 58.200 0.215 0.000 1.031 128 S CB 1.500 64.830 63.200 0.217 0.000 0.892 128 S HN 0.721 nan 8.310 nan 0.000 0.529 129 E N 0.583 120.656 120.200 -0.213 0.000 2.340 129 E HA 0.542 4.892 4.350 -0.000 0.000 0.273 129 E C -0.753 175.392 176.600 -0.758 0.000 0.891 129 E CA -1.173 55.019 56.400 -0.347 0.000 0.757 129 E CB 1.763 31.354 29.700 -0.182 0.000 1.231 129 E HN 0.971 nan 8.360 nan 0.000 0.439 130 A N 3.074 125.468 122.820 -0.710 0.000 2.509 130 A HA 0.030 4.350 4.320 -0.000 0.000 0.282 130 A C 0.398 177.781 177.584 -0.335 0.000 1.159 130 A CA 0.662 52.347 52.037 -0.586 0.000 0.863 130 A CB -0.638 18.213 19.000 -0.248 0.000 1.029 130 A HN 0.402 nan 8.150 nan 0.000 0.542 131 S N 3.149 118.673 115.700 -0.293 0.000 2.507 131 S HA 0.095 4.564 4.470 -0.000 0.000 0.299 131 S C 1.721 176.265 174.600 -0.094 0.000 1.214 131 S CA 0.434 58.540 58.200 -0.157 0.000 1.137 131 S CB -0.219 62.921 63.200 -0.100 0.000 1.009 131 S HN 1.067 nan 8.310 nan 0.000 0.512 132 S N 4.078 119.724 115.700 -0.090 0.000 2.502 132 S HA -0.242 4.228 4.470 -0.000 0.000 0.288 132 S C 0.547 175.120 174.600 -0.044 0.000 1.186 132 S CA 2.380 60.542 58.200 -0.062 0.000 1.182 132 S CB -0.433 62.734 63.200 -0.055 0.000 1.135 132 S HN 0.921 nan 8.310 nan 0.000 0.442 133 K N -1.697 118.679 120.400 -0.041 0.000 3.778 133 K HA -0.061 4.258 4.320 -0.000 0.000 0.491 133 K C -1.250 175.333 176.600 -0.028 0.000 1.236 133 K CA 0.710 56.981 56.287 -0.027 0.000 0.985 133 K CB -0.696 31.791 32.500 -0.022 0.000 1.146 133 K HN 0.291 nan 8.250 nan 0.000 0.452 134 T N 1.550 116.091 114.554 -0.023 0.000 3.389 134 T HA -0.138 4.211 4.350 -0.000 0.000 0.422 134 T C -0.792 173.890 174.700 -0.030 0.000 0.767 134 T CA 1.612 63.698 62.100 -0.024 0.000 2.199 134 T CB -1.623 67.231 68.868 -0.023 0.000 1.700 134 T HN 0.816 nan 8.240 nan 0.000 0.698 135 T N -1.632 112.903 114.554 -0.032 0.000 3.509 135 T HA 0.521 4.871 4.350 -0.000 0.000 0.330 135 T C 0.772 175.451 174.700 -0.034 0.000 0.851 135 T CA -0.126 61.952 62.100 -0.037 0.000 1.057 135 T CB 1.604 70.442 68.868 -0.051 0.000 1.023 135 T HN 0.127 nan 8.240 nan 0.000 0.470 136 S N 1.771 117.454 115.700 -0.029 0.000 2.469 136 S HA -0.009 4.461 4.470 -0.000 0.000 0.238 136 S C 0.997 175.586 174.600 -0.018 0.000 0.998 136 S CA 0.726 58.906 58.200 -0.034 0.000 0.957 136 S CB -0.208 62.972 63.200 -0.034 0.000 0.764 136 S HN 0.864 nan 8.310 nan 0.000 0.514 137 V N 2.947 122.864 119.914 0.004 0.000 2.383 137 V HA 0.438 4.558 4.120 -0.000 0.000 0.275 137 V C -0.212 175.868 176.094 -0.023 0.000 1.036 137 V CA -0.935 61.395 62.300 0.051 0.000 0.889 137 V CB 0.741 32.624 31.823 0.100 0.000 0.985 137 V HN 0.315 nan 8.190 nan 0.000 0.459 138 L N 6.093 127.282 121.223 -0.057 0.000 2.499 138 L HA 0.241 4.581 4.340 -0.000 0.000 0.281 138 L C 0.447 177.025 176.870 -0.486 0.000 1.234 138 L CA 0.115 54.777 54.840 -0.298 0.000 0.839 138 L CB 0.230 42.012 42.059 -0.462 0.000 1.104 138 L HN 0.603 nan 8.230 nan 0.000 0.500 139 Q N 1.308 120.732 119.800 -0.626 0.000 2.230 139 Q HA 0.364 4.704 4.340 -0.000 0.000 0.253 139 Q C -1.369 174.169 176.000 -0.769 0.000 0.919 139 Q CA -0.173 55.332 55.803 -0.495 0.000 0.908 139 Q CB 1.907 30.470 28.738 -0.292 0.000 1.245 139 Q HN 0.429 nan 8.270 nan 0.000 0.437 140 W N 0.282 121.613 121.300 0.050 0.000 2.915 140 W HA 0.713 5.373 4.660 -0.000 0.000 0.337 140 W C -0.647 175.885 176.519 0.023 0.000 1.102 140 W CA -0.830 56.556 57.345 0.069 0.000 1.224 140 W CB 1.729 31.278 29.460 0.148 0.000 1.416 140 W HN 0.625 nan 8.180 nan 0.000 0.503 141 A N 0.991 123.940 122.820 0.215 0.000 2.414 141 A HA 0.548 4.868 4.320 -0.000 0.000 0.306 141 A C -0.364 177.229 177.584 0.015 0.000 1.054 141 A CA -0.809 51.272 52.037 0.073 0.000 0.724 141 A CB 1.245 20.246 19.000 0.001 0.000 1.267 141 A HN 0.750 nan 8.150 nan 0.000 0.418 142 E N 1.317 121.452 120.200 -0.108 0.000 2.528 142 E HA 0.004 4.354 4.350 -0.000 0.000 0.237 142 E C 0.498 176.609 176.600 -0.815 0.000 1.408 142 E CA 0.166 56.318 56.400 -0.415 0.000 1.571 142 E CB -0.274 29.193 29.700 -0.388 0.000 1.395 142 E HN 0.597 nan 8.360 nan 0.000 0.438 143 K N -1.432 118.752 120.400 -0.360 0.000 2.502 143 K HA 0.678 4.998 4.320 -0.000 0.000 0.256 143 K C 0.915 177.491 176.600 -0.040 0.000 1.053 143 K CA -0.504 55.634 56.287 -0.249 0.000 1.002 143 K CB 0.480 32.920 32.500 -0.099 0.000 1.384 143 K HN 0.023 nan 8.250 nan 0.000 0.537 144 G N 0.155 108.985 108.800 0.050 0.000 2.578 144 G HA2 -0.367 3.592 3.960 -0.000 0.000 0.284 144 G HA3 -0.367 3.592 3.960 -0.000 0.000 0.284 144 G C -0.667 174.395 174.900 0.269 0.000 1.283 144 G CA 0.654 45.852 45.100 0.163 0.000 0.944 144 G HN 0.677 nan 8.290 nan 0.000 0.558 145 Y N 2.175 122.617 120.300 0.237 0.000 2.851 145 Y HA 0.476 5.026 4.550 -0.000 0.000 0.369 145 Y C 1.060 177.161 175.900 0.336 0.000 1.226 145 Y CA -0.420 57.830 58.100 0.249 0.000 1.949 145 Y CB -1.181 37.385 38.460 0.176 0.000 2.059 145 Y HN 0.611 nan 8.280 nan 0.000 0.420 146 Y N -1.085 119.347 120.300 0.221 0.000 2.344 146 Y HA 0.794 5.344 4.550 -0.000 0.000 0.330 146 Y C -0.471 175.550 175.900 0.202 0.000 1.330 146 Y CA -1.830 56.397 58.100 0.211 0.000 1.479 146 Y CB 0.535 39.052 38.460 0.095 0.000 1.428 146 Y HN 0.048 nan 8.280 nan 0.000 0.544 147 T N 3.020 117.470 114.554 -0.174 0.000 3.172 147 T HA 0.425 4.775 4.350 -0.000 0.000 0.320 147 T C -1.404 173.210 174.700 -0.144 0.000 1.085 147 T CA -0.433 61.492 62.100 -0.291 0.000 1.052 147 T CB 0.970 69.836 68.868 -0.004 0.000 1.107 147 T HN 0.711 nan 8.240 nan 0.000 0.458 148 M N 3.496 122.983 119.600 -0.188 0.000 2.073 148 M HA 0.299 4.778 4.480 -0.000 0.000 0.218 148 M C 1.313 177.599 176.300 -0.024 0.000 0.949 148 M CA -0.424 54.861 55.300 -0.023 0.000 0.722 148 M CB 0.346 33.001 32.600 0.092 0.000 1.762 148 M HN 0.638 nan 8.290 nan 0.000 0.348 149 S N 2.215 117.907 115.700 -0.013 0.000 2.414 149 S HA -0.232 4.238 4.470 -0.000 0.000 0.241 149 S C 0.602 175.207 174.600 0.009 0.000 1.079 149 S CA 2.072 60.272 58.200 -0.000 0.000 1.087 149 S CB -0.971 62.243 63.200 0.023 0.000 0.927 149 S HN 0.871 nan 8.310 nan 0.000 0.456 150 N N -0.140 118.573 118.700 0.021 0.000 3.413 150 N HA 0.121 4.860 4.740 -0.000 0.000 0.273 150 N C -0.812 174.716 175.510 0.030 0.000 1.458 150 N CA -0.225 52.840 53.050 0.025 0.000 0.860 150 N CB -0.356 38.145 38.487 0.024 0.000 1.556 150 N HN 0.114 nan 8.380 nan 0.000 0.475 151 N N -0.184 118.533 118.700 0.028 0.000 2.601 151 N HA -0.017 4.723 4.740 -0.000 0.000 0.201 151 N C 0.013 175.541 175.510 0.029 0.000 1.355 151 N CA 0.322 53.388 53.050 0.027 0.000 0.880 151 N CB -0.154 38.348 38.487 0.024 0.000 1.071 151 N HN 0.564 nan 8.380 nan 0.000 0.454 152 L N 0.006 121.250 121.223 0.035 0.000 2.640 152 L HA 0.218 4.557 4.340 -0.000 0.000 0.230 152 L C -0.150 176.745 176.870 0.042 0.000 1.123 152 L CA -0.208 54.660 54.840 0.047 0.000 0.900 152 L CB 0.422 42.521 42.059 0.065 0.000 1.146 152 L HN 0.030 nan 8.230 nan 0.000 0.484 153 V N -2.854 117.073 119.914 0.022 0.000 2.653 153 V HA 0.507 4.627 4.120 -0.000 0.000 0.298 153 V C -0.320 175.772 176.094 -0.004 0.000 1.097 153 V CA -0.586 61.708 62.300 -0.010 0.000 0.908 153 V CB 0.872 32.684 31.823 -0.020 0.000 1.024 153 V HN 0.140 nan 8.190 nan 0.000 0.435 154 T N 1.442 115.991 114.554 -0.010 0.000 2.930 154 T HA 0.757 5.107 4.350 -0.000 0.000 0.290 154 T C -0.402 174.302 174.700 0.007 0.000 1.052 154 T CA -0.742 61.363 62.100 0.009 0.000 1.017 154 T CB 2.430 71.305 68.868 0.012 0.000 1.137 154 T HN 0.725 nan 8.240 nan 0.000 0.511 155 L N 2.050 123.291 121.223 0.031 0.000 2.494 155 L HA 0.291 4.631 4.340 -0.000 0.000 0.251 155 L C -0.015 176.885 176.870 0.051 0.000 1.119 155 L CA -0.636 54.235 54.840 0.051 0.000 1.026 155 L CB 0.175 42.282 42.059 0.080 0.000 1.370 155 L HN 0.709 nan 8.230 nan 0.000 0.426 156 E N 3.671 123.893 120.200 0.036 0.000 2.498 156 E HA -0.175 4.175 4.350 -0.000 0.000 0.252 156 E C 0.655 177.268 176.600 0.022 0.000 1.025 156 E CA 0.409 56.821 56.400 0.020 0.000 0.938 156 E CB 0.205 29.907 29.700 0.003 0.000 0.947 156 E HN 0.645 nan 8.360 nan 0.000 0.478 157 N N 2.150 120.857 118.700 0.011 0.000 2.708 157 N HA -0.283 4.457 4.740 -0.000 0.000 0.251 157 N C 0.779 176.302 175.510 0.022 0.000 1.123 157 N CA 0.456 53.508 53.050 0.002 0.000 0.739 157 N CB -0.768 37.706 38.487 -0.021 0.000 1.113 157 N HN 0.820 nan 8.380 nan 0.000 0.561 158 G N -0.253 108.579 108.800 0.054 0.000 2.244 158 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.274 158 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.274 158 G C 0.691 175.673 174.900 0.137 0.000 1.002 158 G CA 1.267 46.422 45.100 0.091 0.000 0.740 158 G HN 0.662 nan 8.290 nan 0.000 0.516 159 K N -0.828 119.654 120.400 0.138 0.000 2.464 159 K HA 0.161 4.480 4.320 -0.000 0.000 0.206 159 K C 1.006 177.790 176.600 0.307 0.000 1.186 159 K CA 0.724 57.112 56.287 0.168 0.000 0.990 159 K CB 0.526 33.033 32.500 0.011 0.000 1.003 159 K HN 0.681 nan 8.250 nan 0.000 0.562 160 Q N 0.510 120.456 119.800 0.243 0.000 2.482 160 Q HA 0.352 4.692 4.340 -0.000 0.000 0.286 160 Q C -1.433 174.672 176.000 0.176 0.000 1.007 160 Q CA -0.789 55.185 55.803 0.285 0.000 0.801 160 Q CB 1.322 30.154 28.738 0.157 0.000 1.455 160 Q HN -0.037 nan 8.270 nan 0.000 0.398 161 L N 1.386 122.690 121.223 0.134 0.000 2.307 161 L HA 0.564 4.903 4.340 -0.000 0.000 0.282 161 L C -0.547 176.299 176.870 -0.041 0.000 1.051 161 L CA -0.473 54.339 54.840 -0.048 0.000 0.804 161 L CB 1.898 43.787 42.059 -0.284 0.000 1.197 161 L HN 0.723 nan 8.230 nan 0.000 0.431 162 T N 2.229 116.749 114.554 -0.056 0.000 2.892 162 T HA 0.343 4.693 4.350 -0.000 0.000 0.311 162 T C -0.166 174.486 174.700 -0.079 0.000 1.033 162 T CA -0.566 61.501 62.100 -0.055 0.000 0.991 162 T CB 1.351 70.207 68.868 -0.020 0.000 0.981 162 T HN 0.350 nan 8.240 nan 0.000 0.457 163 V N 2.121 121.952 119.914 -0.139 0.000 2.775 163 V HA 0.470 4.590 4.120 -0.000 0.000 0.299 163 V C 0.896 176.980 176.094 -0.017 0.000 1.062 163 V CA -0.294 61.930 62.300 -0.127 0.000 1.063 163 V CB 1.155 32.762 31.823 -0.361 0.000 0.994 163 V HN 0.763 nan 8.190 nan 0.000 0.483 164 K N 1.620 122.044 120.400 0.041 0.000 2.214 164 K HA 0.263 4.582 4.320 -0.000 0.000 0.201 164 K C 0.707 177.357 176.600 0.082 0.000 1.049 164 K CA 0.229 56.546 56.287 0.051 0.000 0.978 164 K CB 0.260 32.785 32.500 0.042 0.000 0.842 164 K HN 0.609 nan 8.250 nan 0.000 0.474 165 R N 2.262 122.840 120.500 0.130 0.000 2.202 165 R HA 0.105 4.445 4.340 -0.000 0.000 0.334 165 R C -0.087 176.328 176.300 0.192 0.000 1.036 165 R CA -0.320 55.856 56.100 0.127 0.000 0.878 165 R CB 0.992 31.348 30.300 0.094 0.000 1.067 165 R HN 0.096 nan 8.270 nan 0.000 0.457 166 Q N 1.907 121.788 119.800 0.135 0.000 2.333 166 Q HA 0.125 4.465 4.340 -0.000 0.000 0.299 166 Q C -0.186 175.882 176.000 0.115 0.000 1.067 166 Q CA 0.983 56.876 55.803 0.151 0.000 0.943 166 Q CB 1.078 29.869 28.738 0.088 0.000 1.233 166 Q HN 0.914 nan 8.270 nan 0.000 0.401 167 G N 2.081 110.970 108.800 0.148 0.000 2.348 167 G HA2 0.278 4.238 3.960 -0.000 0.000 0.296 167 G HA3 0.278 4.238 3.960 -0.000 0.000 0.296 167 G C -2.185 172.704 174.900 -0.019 0.000 1.258 167 G CA -0.774 44.296 45.100 -0.049 0.000 0.868 167 G HN 0.495 nan 8.290 nan 0.000 0.488 168 L N 1.075 122.201 121.223 -0.161 0.000 2.294 168 L HA 0.753 5.093 4.340 -0.000 0.000 0.283 168 L C -1.227 175.575 176.870 -0.113 0.000 1.015 168 L CA -1.139 53.684 54.840 -0.028 0.000 0.831 168 L CB 0.307 42.352 42.059 -0.023 0.000 1.217 168 L HN 0.493 nan 8.230 nan 0.000 0.420 169 Y N 3.146 123.509 120.300 0.104 0.000 2.567 169 Y HA 0.425 4.975 4.550 -0.000 0.000 0.333 169 Y C -0.867 175.143 175.900 0.184 0.000 1.106 169 Y CA -0.546 57.631 58.100 0.128 0.000 1.157 169 Y CB 1.510 40.032 38.460 0.104 0.000 1.277 169 Y HN 0.464 nan 8.280 nan 0.000 0.490 170 Y N 3.953 124.417 120.300 0.273 0.000 2.388 170 Y HA 0.552 5.102 4.550 -0.000 0.000 0.328 170 Y C -0.808 175.263 175.900 0.286 0.000 0.963 170 Y CA -1.354 56.875 58.100 0.216 0.000 1.240 170 Y CB 0.434 38.982 38.460 0.146 0.000 1.118 170 Y HN 0.554 nan 8.280 nan 0.000 0.484 171 I N 7.018 127.503 120.570 -0.142 0.000 2.607 171 I HA 0.728 4.898 4.170 -0.000 0.000 0.305 171 I C -1.704 174.284 176.117 -0.215 0.000 0.995 171 I CA -0.768 60.457 61.300 -0.125 0.000 1.148 171 I CB 1.579 39.546 38.000 -0.055 0.000 1.323 171 I HN 0.642 nan 8.210 nan 0.000 0.461 172 Y N 3.696 123.889 120.300 -0.178 0.000 2.705 172 Y HA 0.933 5.483 4.550 -0.000 0.000 0.332 172 Y C -1.373 174.544 175.900 0.029 0.000 1.221 172 Y CA -0.898 57.121 58.100 -0.135 0.000 1.059 172 Y CB 0.922 39.344 38.460 -0.063 0.000 1.298 172 Y HN 0.920 nan 8.280 nan 0.000 0.459 173 A N 1.480 124.328 122.820 0.046 0.000 2.583 173 A HA 0.548 4.868 4.320 -0.000 0.000 0.298 173 A C -2.092 175.502 177.584 0.016 0.000 1.055 173 A CA -0.611 51.462 52.037 0.059 0.000 0.714 173 A CB 1.710 20.693 19.000 -0.027 0.000 1.277 173 A HN 0.975 nan 8.150 nan 0.000 0.406 174 Q N 1.537 121.448 119.800 0.185 0.000 2.330 174 Q HA 0.700 5.040 4.340 -0.000 0.000 0.269 174 Q C -1.910 174.279 176.000 0.315 0.000 1.022 174 Q CA -0.595 55.358 55.803 0.250 0.000 0.796 174 Q CB 2.068 31.030 28.738 0.375 0.000 1.271 174 Q HN 0.703 nan 8.270 nan 0.000 0.450 175 V N 3.486 123.578 119.914 0.296 0.000 2.444 175 V HA 0.446 4.565 4.120 -0.000 0.000 0.294 175 V C -0.523 175.730 176.094 0.265 0.000 1.022 175 V CA -0.511 61.976 62.300 0.312 0.000 0.850 175 V CB 2.003 34.034 31.823 0.346 0.000 0.992 175 V HN 0.870 nan 8.190 nan 0.000 0.426 176 T N 6.497 121.161 114.554 0.182 0.000 2.794 176 T HA 0.770 5.119 4.350 -0.000 0.000 0.280 176 T C -0.598 174.036 174.700 -0.110 0.000 0.987 176 T CA -0.178 61.932 62.100 0.016 0.000 0.993 176 T CB 0.790 69.711 68.868 0.088 0.000 0.939 176 T HN 0.552 nan 8.240 nan 0.000 0.449 177 F N 0.262 119.995 119.950 -0.362 0.000 2.692 177 F HA 0.860 5.387 4.527 -0.000 0.000 0.320 177 F C -0.726 174.869 175.800 -0.341 0.000 1.123 177 F CA -1.833 55.899 58.000 -0.447 0.000 0.961 177 F CB 0.699 39.157 39.000 -0.903 0.000 1.383 177 F HN 0.745 nan 8.300 nan 0.000 0.483 178 c N 1.299 119.787 118.600 -0.186 0.000 2.880 178 c HA 0.967 5.537 4.570 -0.000 0.000 0.320 178 c C -0.802 173.315 174.090 0.046 0.000 1.176 178 c CA 0.162 56.376 56.329 -0.192 0.000 1.390 178 c CB 0.901 43.286 42.510 -0.210 0.000 1.846 178 c HN 1.786 nan 8.230 nan 0.000 0.478 189 F N 2.853 122.435 119.950 -0.612 0.000 2.548 189 F HA 0.065 4.592 4.527 -0.000 0.000 0.403 189 F C -0.082 175.489 175.800 -0.382 0.000 1.004 189 F CA 0.854 58.534 58.000 -0.533 0.000 1.177 189 F CB 0.295 38.640 39.000 -1.092 0.000 0.974 189 F HN 0.174 nan 8.300 nan 0.000 0.541 190 I N 6.597 126.794 120.570 -0.621 0.000 2.439 190 I HA 0.354 4.524 4.170 -0.000 0.000 0.285 190 I C -0.492 175.396 176.117 -0.381 0.000 1.021 190 I CA -0.840 60.263 61.300 -0.329 0.000 1.091 190 I CB 1.620 39.487 38.000 -0.220 0.000 1.242 190 I HN 0.694 nan 8.210 nan 0.000 0.439 191 A N 5.088 127.836 122.820 -0.119 0.000 2.279 191 A HA 0.692 5.012 4.320 -0.000 0.000 0.306 191 A C -0.167 177.373 177.584 -0.074 0.000 1.300 191 A CA -0.223 51.783 52.037 -0.052 0.000 0.925 191 A CB 0.303 19.389 19.000 0.144 0.000 1.152 191 A HN 0.627 nan 8.150 nan 0.000 0.544 192 S N 1.373 116.997 115.700 -0.126 0.000 2.549 192 S HA 0.495 4.965 4.470 -0.000 0.000 0.297 192 S C -0.267 174.214 174.600 -0.199 0.000 1.115 192 S CA -0.440 57.674 58.200 -0.145 0.000 1.059 192 S CB 1.417 64.523 63.200 -0.157 0.000 1.046 192 S HN 0.736 nan 8.310 nan 0.000 0.506 193 L N 2.669 123.755 121.223 -0.229 0.000 2.956 193 L HA 0.433 4.773 4.340 -0.000 0.000 0.232 193 L C -0.444 176.158 176.870 -0.447 0.000 1.291 193 L CA -0.281 54.369 54.840 -0.317 0.000 1.122 193 L CB -0.712 41.206 42.059 -0.236 0.000 1.461 193 L HN 0.693 nan 8.230 nan 0.000 0.470 194 C N 1.809 120.759 119.300 -0.584 0.000 2.611 194 C HA 0.243 4.703 4.460 -0.000 0.000 0.416 194 C C 0.433 174.897 174.990 -0.877 0.000 1.366 194 C CA -0.258 58.364 59.018 -0.660 0.000 1.761 194 C CB -0.443 26.952 27.740 -0.575 0.000 2.619 194 C HN 0.664 nan 8.230 nan 0.000 0.606 195 L N 4.542 125.506 121.223 -0.431 0.000 2.346 195 L HA 0.719 5.059 4.340 -0.000 0.000 0.276 195 L C -0.566 176.320 176.870 0.027 0.000 1.006 195 L CA -0.279 54.439 54.840 -0.203 0.000 0.817 195 L CB 1.181 43.122 42.059 -0.196 0.000 1.272 195 L HN 0.551 nan 8.230 nan 0.000 0.421 196 K N 3.075 123.595 120.400 0.200 0.000 2.483 196 K HA 0.600 4.919 4.320 -0.000 0.000 0.256 196 K C -1.117 175.537 176.600 0.090 0.000 0.961 196 K CA -0.205 56.197 56.287 0.193 0.000 0.873 196 K CB 1.324 33.996 32.500 0.287 0.000 1.107 196 K HN 0.702 nan 8.250 nan 0.000 0.432 197 S N 4.594 120.321 115.700 0.045 0.000 2.593 197 S HA 0.670 5.140 4.470 -0.000 0.000 0.297 197 S C -2.528 172.068 174.600 -0.006 0.000 1.112 197 S CA -1.732 56.479 58.200 0.017 0.000 1.043 197 S CB 0.739 63.946 63.200 0.012 0.000 1.054 197 S HN 0.593 nan 8.310 nan 0.000 0.516 198 P HA 0.230 nan 4.420 nan 0.000 0.271 198 P C 0.653 177.921 177.300 -0.053 0.000 1.226 198 P CA 0.775 63.858 63.100 -0.030 0.000 0.765 198 P CB 0.341 32.030 31.700 -0.018 0.000 0.835 199 G N 3.184 111.931 108.800 -0.088 0.000 2.143 199 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.249 199 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.249 199 G C 0.013 174.797 174.900 -0.193 0.000 0.981 199 G CA -0.279 44.744 45.100 -0.129 0.000 0.665 199 G HN 0.660 nan 8.290 nan 0.000 0.528 200 R N -1.037 119.349 120.500 -0.191 0.000 2.673 200 R HA 0.575 4.915 4.340 -0.000 0.000 0.281 200 R C -0.506 175.680 176.300 -0.191 0.000 0.991 200 R CA -1.042 54.932 56.100 -0.209 0.000 0.896 200 R CB 1.106 31.366 30.300 -0.067 0.000 1.201 200 R HN 0.023 nan 8.270 nan 0.000 0.457 201 F N 2.038 121.998 119.950 0.017 0.000 2.563 201 F HA -0.002 4.524 4.527 -0.000 0.000 0.363 201 F C 1.369 177.185 175.800 0.026 0.000 1.123 201 F CA -0.217 57.794 58.000 0.020 0.000 1.307 201 F CB 0.355 39.363 39.000 0.013 0.000 1.115 201 F HN 0.502 nan 8.300 nan 0.000 0.592 202 E N 3.378 123.718 120.200 0.233 0.000 2.418 202 E HA 0.322 4.672 4.350 -0.000 0.000 0.261 202 E C 0.088 176.752 176.600 0.107 0.000 1.070 202 E CA -0.590 55.909 56.400 0.165 0.000 0.931 202 E CB 0.907 30.752 29.700 0.240 0.000 0.954 202 E HN 0.724 nan 8.360 nan 0.000 0.439 203 R N 2.034 122.547 120.500 0.020 0.000 2.926 203 R HA 0.596 4.935 4.340 -0.000 0.000 0.106 203 R C -0.308 175.928 176.300 -0.107 0.000 0.788 203 R CA -0.912 55.173 56.100 -0.025 0.000 0.536 203 R CB 0.513 30.805 30.300 -0.013 0.000 0.665 203 R HN 0.529 nan 8.270 nan 0.000 0.348 204 I N 1.735 122.231 120.570 -0.124 0.000 2.531 204 I HA 0.185 4.355 4.170 -0.000 0.000 0.283 204 I C 0.675 176.675 176.117 -0.196 0.000 1.083 204 I CA -0.410 60.791 61.300 -0.164 0.000 1.071 204 I CB 2.342 40.279 38.000 -0.105 0.000 1.210 204 I HN 0.498 nan 8.210 nan 0.000 0.450 205 L N 5.176 126.205 121.223 -0.324 0.000 2.022 205 L HA 0.152 4.492 4.340 -0.000 0.000 0.204 205 L C -0.039 176.707 176.870 -0.207 0.000 1.076 205 L CA 1.159 55.699 54.840 -0.501 0.000 0.749 205 L CB 0.141 41.594 42.059 -1.009 0.000 0.903 205 L HN 0.391 nan 8.230 nan 0.000 0.439 206 L N -1.289 119.840 121.223 -0.157 0.000 2.359 206 L HA 0.515 4.855 4.340 -0.000 0.000 0.256 206 L C -0.758 176.079 176.870 -0.055 0.000 1.026 206 L CA -0.474 54.353 54.840 -0.022 0.000 0.828 206 L CB 1.910 44.000 42.059 0.053 0.000 1.406 206 L HN 0.080 nan 8.230 nan 0.000 0.413 207 R N 0.397 120.888 120.500 -0.015 0.000 2.515 207 R HA 0.792 5.132 4.340 -0.000 0.000 0.278 207 R C -1.307 175.000 176.300 0.011 0.000 1.107 207 R CA -0.639 55.444 56.100 -0.027 0.000 0.945 207 R CB 2.230 32.503 30.300 -0.045 0.000 1.219 207 R HN 0.750 nan 8.270 nan 0.000 0.434 208 A N 1.960 124.796 122.820 0.027 0.000 2.318 208 A HA 0.844 5.163 4.320 -0.000 0.000 0.317 208 A C -0.676 176.949 177.584 0.067 0.000 1.159 208 A CA -0.524 51.554 52.037 0.067 0.000 0.799 208 A CB 1.454 20.520 19.000 0.110 0.000 1.194 208 A HN 0.735 nan 8.150 nan 0.000 0.479 209 A N 2.322 125.179 122.820 0.061 0.000 2.294 209 A HA 0.807 5.127 4.320 -0.000 0.000 0.330 209 A C -0.143 177.500 177.584 0.099 0.000 1.133 209 A CA -0.708 51.358 52.037 0.048 0.000 0.836 209 A CB 0.829 19.836 19.000 0.010 0.000 1.190 209 A HN 0.933 nan 8.150 nan 0.000 0.492 210 N N -0.651 118.108 118.700 0.098 0.000 2.406 210 N HA 0.297 5.037 4.740 -0.000 0.000 0.283 210 N C -1.266 174.287 175.510 0.071 0.000 1.074 210 N CA -0.299 52.847 53.050 0.161 0.000 0.916 210 N CB 1.741 40.456 38.487 0.381 0.000 1.639 210 N HN 0.583 nan 8.380 nan 0.000 0.485 211 T N 1.758 116.352 114.554 0.066 0.000 2.870 211 T HA 0.068 4.417 4.350 -0.000 0.000 0.300 211 T C -0.377 174.371 174.700 0.080 0.000 0.989 211 T CA -0.017 62.093 62.100 0.018 0.000 1.139 211 T CB -0.082 68.814 68.868 0.047 0.000 0.920 211 T HN 0.319 nan 8.240 nan 0.000 0.537 212 H N 2.913 122.084 119.070 0.169 0.000 2.964 212 H HA 0.121 4.676 4.556 -0.000 0.000 0.328 212 H C 0.800 176.189 175.328 0.102 0.000 1.030 212 H CA 0.088 56.240 56.048 0.174 0.000 1.445 212 H CB 0.301 30.141 29.762 0.130 0.000 1.449 212 H HN 0.594 nan 8.280 nan 0.000 0.581 213 S N 1.730 117.546 115.700 0.193 0.000 2.452 213 S HA 0.194 4.664 4.470 -0.000 0.000 0.284 213 S C 0.348 174.989 174.600 0.069 0.000 1.171 213 S CA -1.033 57.219 58.200 0.086 0.000 1.064 213 S CB 0.703 63.912 63.200 0.014 0.000 0.967 213 S HN 0.566 nan 8.310 nan 0.000 0.484 214 S N 2.879 118.613 115.700 0.056 0.000 2.701 214 S HA 0.599 5.069 4.470 -0.000 0.000 0.317 214 S C 0.231 174.840 174.600 0.016 0.000 1.149 214 S CA -0.597 57.624 58.200 0.035 0.000 1.052 214 S CB -0.393 62.827 63.200 0.033 0.000 1.257 214 S HN 1.128 nan 8.310 nan 0.000 0.532 215 A N 3.762 126.585 122.820 0.005 0.000 2.309 215 A HA 0.752 5.072 4.320 -0.000 0.000 0.317 215 A C 0.689 178.268 177.584 -0.008 0.000 1.134 215 A CA -1.086 50.948 52.037 -0.006 0.000 0.866 215 A CB 0.731 19.719 19.000 -0.020 0.000 1.329 215 A HN 0.620 nan 8.150 nan 0.000 0.477 216 K N 0.493 120.887 120.400 -0.011 0.000 1.980 216 K HA -0.092 4.228 4.320 -0.000 0.000 0.229 216 K C -1.138 175.454 176.600 -0.014 0.000 1.026 216 K CA 2.284 58.565 56.287 -0.010 0.000 1.055 216 K CB -1.688 30.806 32.500 -0.010 0.000 0.741 216 K HN 0.520 nan 8.250 nan 0.000 0.448 217 P HA -0.064 nan 4.420 nan 0.000 0.216 217 P C 0.950 178.235 177.300 -0.025 0.000 1.153 217 P CA 1.581 64.668 63.100 -0.021 0.000 0.844 217 P CB 0.152 31.836 31.700 -0.026 0.000 0.787 218 c N -6.935 111.646 118.600 -0.031 0.000 5.362 218 c HA 0.548 5.117 4.570 -0.000 0.000 0.423 218 c C 0.794 174.857 174.090 -0.046 0.000 0.913 218 c CA 0.079 56.390 56.329 -0.030 0.000 2.429 218 c CB -0.492 41.997 42.510 -0.035 0.000 2.750 218 c HN 0.511 nan 8.230 nan 0.000 0.380 219 G N 2.680 111.437 108.800 -0.072 0.000 3.450 219 G HA2 0.020 3.980 3.960 -0.000 0.000 0.668 219 G HA3 0.020 3.980 3.960 -0.000 0.000 0.668 219 G C -0.758 174.033 174.900 -0.183 0.000 0.941 219 G CA 0.007 45.049 45.100 -0.098 0.000 0.766 219 G HN 0.923 nan 8.290 nan 0.000 0.451 220 Q N 0.660 120.334 119.800 -0.211 0.000 2.352 220 Q HA 0.480 4.820 4.340 -0.000 0.000 0.260 220 Q C 0.275 176.057 176.000 -0.363 0.000 0.976 220 Q CA 0.250 55.857 55.803 -0.327 0.000 0.881 220 Q CB 1.340 29.904 28.738 -0.290 0.000 1.235 220 Q HN 0.660 nan 8.270 nan 0.000 0.419 221 Q N 0.486 119.915 119.800 -0.618 0.000 2.345 221 Q HA 0.389 4.729 4.340 -0.000 0.000 0.275 221 Q C -1.606 174.086 176.000 -0.513 0.000 1.063 221 Q CA -0.200 55.249 55.803 -0.590 0.000 0.819 221 Q CB 2.373 30.590 28.738 -0.869 0.000 1.356 221 Q HN 0.580 nan 8.270 nan 0.000 0.418 222 S N 2.314 117.917 115.700 -0.162 0.000 2.578 222 S HA 0.726 5.196 4.470 -0.000 0.000 0.301 222 S C -0.792 173.885 174.600 0.128 0.000 1.091 222 S CA -0.570 57.644 58.200 0.024 0.000 1.032 222 S CB 0.842 64.112 63.200 0.117 0.000 1.064 222 S HN 0.530 nan 8.310 nan 0.000 0.508 223 I N 1.690 122.393 120.570 0.222 0.000 2.569 223 I HA 0.338 4.508 4.170 -0.000 0.000 0.290 223 I C -1.009 175.274 176.117 0.277 0.000 1.088 223 I CA -0.525 60.928 61.300 0.256 0.000 1.047 223 I CB 2.160 40.343 38.000 0.305 0.000 1.237 223 I HN 0.656 nan 8.210 nan 0.000 0.421 224 H N 5.691 124.861 119.070 0.167 0.000 2.529 224 H HA 0.731 5.287 4.556 -0.000 0.000 0.348 224 H C -1.655 173.772 175.328 0.165 0.000 1.079 224 H CA -0.416 55.737 56.048 0.176 0.000 1.198 224 H CB 1.385 31.239 29.762 0.154 0.000 1.521 224 H HN 0.317 nan 8.280 nan 0.000 0.514 225 L N 3.684 124.816 121.223 -0.151 0.000 2.354 225 L HA 0.783 5.123 4.340 -0.000 0.000 0.269 225 L C 0.022 176.880 176.870 -0.019 0.000 1.005 225 L CA -0.271 54.570 54.840 0.001 0.000 0.819 225 L CB 2.206 44.266 42.059 0.001 0.000 1.311 225 L HN 0.880 nan 8.230 nan 0.000 0.423 226 G N 0.098 108.968 108.800 0.117 0.000 2.717 226 G HA2 0.632 4.591 3.960 -0.000 0.000 0.300 226 G HA3 0.632 4.591 3.960 -0.000 0.000 0.300 226 G C -1.236 173.696 174.900 0.053 0.000 1.424 226 G CA 0.026 45.153 45.100 0.045 0.000 1.033 226 G HN 0.855 nan 8.290 nan 0.000 0.577 227 G N -0.990 107.726 108.800 -0.140 0.000 2.608 227 G HA2 0.662 4.621 3.960 -0.000 0.000 0.291 227 G HA3 0.662 4.621 3.960 -0.000 0.000 0.291 227 G C -1.615 173.063 174.900 -0.370 0.000 1.425 227 G CA -0.499 44.503 45.100 -0.163 0.000 0.787 227 G HN 1.140 nan 8.290 nan 0.000 0.484 228 V N 0.730 120.333 119.914 -0.518 0.000 2.370 228 V HA 0.681 4.801 4.120 -0.000 0.000 0.279 228 V C -0.887 174.798 176.094 -0.682 0.000 1.029 228 V CA -0.221 61.895 62.300 -0.307 0.000 0.870 228 V CB 0.242 32.013 31.823 -0.087 0.000 0.984 228 V HN 0.486 nan 8.190 nan 0.000 0.451 229 F N 1.609 121.621 119.950 0.103 0.000 2.588 229 F HA 0.462 4.989 4.527 -0.000 0.000 0.314 229 F C 0.250 176.124 175.800 0.122 0.000 1.069 229 F CA -0.903 57.148 58.000 0.086 0.000 0.931 229 F CB 1.654 40.684 39.000 0.050 0.000 1.260 229 F HN 0.326 nan 8.300 nan 0.000 0.465 230 E N 3.400 123.776 120.200 0.292 0.000 2.105 230 E HA 0.323 4.673 4.350 -0.000 0.000 0.285 230 E C -1.469 175.260 176.600 0.216 0.000 1.055 230 E CA -0.095 56.432 56.400 0.212 0.000 0.843 230 E CB 0.528 30.312 29.700 0.139 0.000 1.067 230 E HN 0.601 nan 8.360 nan 0.000 0.398 231 L N 5.092 126.480 121.223 0.275 0.000 2.307 231 L HA 0.244 4.584 4.340 -0.000 0.000 0.284 231 L C 0.451 177.434 176.870 0.187 0.000 1.023 231 L CA -0.915 54.045 54.840 0.201 0.000 0.810 231 L CB 1.573 43.709 42.059 0.128 0.000 1.231 231 L HN 0.468 nan 8.230 nan 0.000 0.423 232 Q N 2.698 122.562 119.800 0.106 0.000 2.205 232 Q HA 0.530 4.869 4.340 -0.000 0.000 0.249 232 Q C -2.728 173.314 176.000 0.070 0.000 0.948 232 Q CA -2.717 53.137 55.803 0.086 0.000 0.895 232 Q CB 0.430 29.201 28.738 0.055 0.000 1.249 232 Q HN 0.231 nan 8.270 nan 0.000 0.458 233 P HA 0.033 nan 4.420 nan 0.000 0.264 233 P C 0.601 177.916 177.300 0.025 0.000 1.183 233 P CA 1.847 64.976 63.100 0.048 0.000 0.763 233 P CB 0.123 31.849 31.700 0.043 0.000 0.807 234 G N 1.467 110.275 108.800 0.014 0.000 2.179 234 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.260 234 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.260 234 G C 0.448 175.347 174.900 -0.001 0.000 0.977 234 G CA 0.035 45.137 45.100 0.003 0.000 0.641 234 G HN 0.860 nan 8.290 nan 0.000 0.533 235 A N -0.094 122.724 122.820 -0.003 0.000 2.371 235 A HA 0.753 5.073 4.320 -0.000 0.000 0.257 235 A C 0.599 178.177 177.584 -0.010 0.000 1.089 235 A CA 0.988 53.025 52.037 -0.001 0.000 0.794 235 A CB 0.655 19.654 19.000 -0.002 0.000 1.029 235 A HN 1.116 nan 8.150 nan 0.000 0.488 236 S N -0.355 115.366 115.700 0.036 0.000 2.536 236 S HA 0.680 5.150 4.470 -0.000 0.000 0.298 236 S C -0.304 174.397 174.600 0.169 0.000 1.083 236 S CA -0.395 57.853 58.200 0.079 0.000 0.995 236 S CB 1.643 64.899 63.200 0.094 0.000 1.058 236 S HN 1.467 nan 8.310 nan 0.000 0.488 237 V N 0.261 120.294 119.914 0.199 0.000 2.864 237 V HA 1.017 5.137 4.120 -0.000 0.000 0.314 237 V C -1.178 175.225 176.094 0.515 0.000 1.073 237 V CA -1.040 61.398 62.300 0.230 0.000 0.956 237 V CB 1.063 32.936 31.823 0.083 0.000 1.023 237 V HN 0.905 nan 8.190 nan 0.000 0.435 238 F N 0.825 120.828 119.950 0.087 0.000 2.678 238 F HA 0.856 5.383 4.527 -0.000 0.000 0.308 238 F C -1.220 174.456 175.800 -0.207 0.000 1.118 238 F CA -1.430 56.555 58.000 -0.025 0.000 0.959 238 F CB 1.106 40.139 39.000 0.055 0.000 1.305 238 F HN 0.415 nan 8.300 nan 0.000 0.443 239 V N 2.652 122.433 119.914 -0.223 0.000 2.439 239 V HA 0.428 4.548 4.120 -0.000 0.000 0.282 239 V C -0.682 175.416 176.094 0.008 0.000 1.039 239 V CA -0.460 61.721 62.300 -0.198 0.000 0.913 239 V CB 1.299 33.038 31.823 -0.139 0.000 0.983 239 V HN 0.794 nan 8.190 nan 0.000 0.460 240 N N 4.035 122.697 118.700 -0.063 0.000 2.448 240 N HA 0.481 5.221 4.740 -0.000 0.000 0.279 240 N C -0.847 174.598 175.510 -0.108 0.000 1.025 240 N CA -0.249 52.785 53.050 -0.027 0.000 0.898 240 N CB 2.137 40.616 38.487 -0.014 0.000 1.303 240 N HN 0.532 nan 8.380 nan 0.000 0.495 241 V N 1.195 121.030 119.914 -0.131 0.000 2.975 241 V HA 0.582 4.702 4.120 -0.000 0.000 0.318 241 V C 1.625 177.496 176.094 -0.372 0.000 1.077 241 V CA -0.267 61.847 62.300 -0.310 0.000 1.000 241 V CB 0.865 32.529 31.823 -0.267 0.000 1.066 241 V HN 0.678 nan 8.190 nan 0.000 0.452 242 T N -2.516 111.660 114.554 -0.630 0.000 2.942 242 T HA 0.052 4.401 4.350 -0.000 0.000 0.265 242 T C 0.442 174.957 174.700 -0.308 0.000 1.062 242 T CA 1.140 62.977 62.100 -0.439 0.000 1.139 242 T CB -0.249 68.341 68.868 -0.463 0.000 0.883 242 T HN 0.754 nan 8.240 nan 0.000 0.468 243 D N 2.536 122.727 120.400 -0.348 0.000 2.502 243 D HA 0.235 4.874 4.640 -0.000 0.000 0.301 243 D C -1.898 174.458 176.300 0.094 0.000 1.202 243 D CA -1.562 52.425 54.000 -0.023 0.000 0.878 243 D CB 1.670 42.578 40.800 0.180 0.000 1.062 243 D HN 0.267 nan 8.370 nan 0.000 0.499 244 P HA -0.133 nan 4.420 nan 0.000 0.226 244 P C 1.131 178.475 177.300 0.074 0.000 1.146 244 P CA 0.757 63.888 63.100 0.052 0.000 0.773 244 P CB 0.202 31.904 31.700 0.002 0.000 0.772 245 S N -2.091 113.650 115.700 0.069 0.000 2.631 245 S HA 0.095 4.564 4.470 -0.000 0.000 0.217 245 S C 1.599 176.238 174.600 0.064 0.000 0.958 245 S CA -0.067 58.169 58.200 0.059 0.000 0.920 245 S CB -0.440 62.783 63.200 0.038 0.000 0.776 245 S HN 0.224 nan 8.310 nan 0.000 0.517 246 Q N 0.148 120.011 119.800 0.105 0.000 2.422 246 Q HA 0.295 4.635 4.340 -0.000 0.000 0.255 246 Q C 0.444 176.458 176.000 0.022 0.000 0.864 246 Q CA 0.035 55.895 55.803 0.096 0.000 0.968 246 Q CB 0.458 29.317 28.738 0.201 0.000 1.130 246 Q HN 0.475 nan 8.270 nan 0.000 0.556 247 V N 2.718 122.652 119.914 0.033 0.000 2.583 247 V HA -0.057 4.063 4.120 -0.000 0.000 0.302 247 V C -0.297 175.567 176.094 -0.384 0.000 1.033 247 V CA 0.390 62.626 62.300 -0.107 0.000 1.194 247 V CB 0.585 32.359 31.823 -0.082 0.000 0.879 247 V HN 0.149 nan 8.190 nan 0.000 0.482 248 S N 7.316 122.813 115.700 -0.339 0.000 2.523 248 S HA 0.377 4.847 4.470 -0.000 0.000 0.275 248 S C 0.501 174.884 174.600 -0.362 0.000 1.281 248 S CA -0.466 57.506 58.200 -0.380 0.000 1.050 248 S CB 0.564 63.471 63.200 -0.489 0.000 0.937 248 S HN 0.910 nan 8.310 nan 0.000 0.492 249 H N 1.323 120.398 119.070 0.007 0.000 2.549 249 H HA 0.200 4.756 4.556 -0.000 0.000 0.279 249 H C 1.461 176.889 175.328 0.167 0.000 1.018 249 H CA -0.096 56.002 56.048 0.082 0.000 1.175 249 H CB -0.287 29.495 29.762 0.033 0.000 1.485 249 H HN 0.727 nan 8.280 nan 0.000 0.543 250 G N 1.092 110.065 108.800 0.288 0.000 2.474 250 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.233 250 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.233 250 G C 0.152 175.310 174.900 0.430 0.000 1.278 250 G CA -0.124 45.222 45.100 0.411 0.000 0.861 250 G HN 0.142 nan 8.290 nan 0.000 0.567 251 T N 1.224 115.934 114.554 0.261 0.000 2.750 251 T HA 0.324 4.674 4.350 -0.000 0.000 0.277 251 T C 1.621 176.370 174.700 0.083 0.000 0.996 251 T CA 1.889 64.091 62.100 0.171 0.000 1.195 251 T CB -0.046 68.894 68.868 0.120 0.000 0.963 251 T HN 1.873 nan 8.240 nan 0.000 0.516 252 G N 2.955 111.832 108.800 0.129 0.000 2.159 252 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.256 252 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.256 252 G C 0.658 175.570 174.900 0.019 0.000 0.977 252 G CA 0.106 45.246 45.100 0.066 0.000 0.652 252 G HN 0.662 nan 8.290 nan 0.000 0.531 253 F N 1.083 121.123 119.950 0.151 0.000 2.219 253 F HA 0.270 4.797 4.527 -0.000 0.000 0.294 253 F C 1.708 177.614 175.800 0.177 0.000 1.086 253 F CA 1.833 59.908 58.000 0.125 0.000 1.330 253 F CB 0.394 39.434 39.000 0.068 0.000 1.047 253 F HN 0.088 nan 8.300 nan 0.000 0.495 254 T N 1.017 115.825 114.554 0.423 0.000 2.864 254 T HA 0.493 4.843 4.350 -0.000 0.000 0.299 254 T C -0.397 174.648 174.700 0.575 0.000 1.011 254 T CA -0.626 61.740 62.100 0.443 0.000 0.975 254 T CB 1.201 70.282 68.868 0.356 0.000 0.962 254 T HN 0.045 nan 8.240 nan 0.000 0.448 255 S N 2.447 118.463 115.700 0.527 0.000 2.745 255 S HA 0.936 5.406 4.470 -0.000 0.000 0.306 255 S C -1.340 173.296 174.600 0.059 0.000 1.137 255 S CA -0.950 57.483 58.200 0.388 0.000 0.900 255 S CB 2.039 65.492 63.200 0.421 0.000 1.176 255 S HN 0.498 nan 8.310 nan 0.000 0.520 256 F N -0.504 119.119 119.950 -0.545 0.000 2.654 256 F HA 0.718 5.245 4.527 -0.000 0.000 0.314 256 F C -0.382 174.955 175.800 -0.771 0.000 1.116 256 F CA 0.127 57.576 58.000 -0.918 0.000 1.017 256 F CB 1.335 39.172 39.000 -1.938 0.000 1.285 256 F HN 1.174 nan 8.300 nan 0.000 0.448 257 G N 3.614 111.569 108.800 -1.408 0.000 2.506 257 G HA2 0.687 4.647 3.960 -0.000 0.000 0.292 257 G HA3 0.687 4.647 3.960 -0.000 0.000 0.292 257 G C -2.576 171.637 174.900 -1.146 0.000 1.425 257 G CA -0.273 44.093 45.100 -1.223 0.000 0.788 257 G HN 1.298 nan 8.290 nan 0.000 0.490 258 L N -1.736 119.272 121.223 -0.359 0.000 2.600 258 L HA 1.002 5.342 4.340 -0.000 0.000 0.257 258 L C -1.325 175.669 176.870 0.206 0.000 1.048 258 L CA -1.281 53.541 54.840 -0.031 0.000 0.869 258 L CB 1.786 43.727 42.059 -0.197 0.000 1.482 258 L HN 1.249 nan 8.230 nan 0.000 0.408 259 L N -1.817 119.604 121.223 0.329 0.000 2.505 259 L HA 0.693 5.033 4.340 -0.000 0.000 0.259 259 L C -0.861 176.211 176.870 0.337 0.000 0.952 259 L CA -0.794 54.227 54.840 0.302 0.000 0.840 259 L CB 1.881 44.093 42.059 0.256 0.000 1.358 259 L HN 0.803 nan 8.230 nan 0.000 0.409 260 K N 2.622 123.143 120.400 0.202 0.000 2.248 260 K HA 0.658 4.978 4.320 -0.000 0.000 0.281 260 K C -0.567 175.972 176.600 -0.102 0.000 1.054 260 K CA -0.567 55.646 56.287 -0.123 0.000 0.903 260 K CB 0.736 33.014 32.500 -0.370 0.000 1.077 260 K HN 0.784 nan 8.250 nan 0.000 0.474 261 L N 0.000 121.156 121.223 -0.112 0.000 2.949 261 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 261 L CA 0.000 54.800 54.840 -0.067 0.000 0.813 261 L CB 0.000 42.038 42.059 -0.036 0.000 0.961 261 L HN 0.000 nan 8.230 nan 0.000 0.502