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 1e0o_1_D DATA FIRST_RESID 149 DATA SEQUENCE NNKRAPYWTN TEKMEKRLHA VPAANTVKFR cPAGGNPMPT MRWLKNGKEF DATA SEQUENCE KQEHRIGGYK VRNQHWSLIM ESVVPSDKGN YTcVVENEYG SINHTYHLDV DATA SEQUENCE VERSPHRPIL QAGLPANAST VVGGDVEFVc KVYSDAQPHI QWIKHXXXXX DATA SEQUENCE XXXXXXXXXX XKVLKAAGVN TTDKEIEVLY IRNVTFEDAG EYTcLAGNSI DATA SEQUENCE GISFHSAWLT VL 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 149 N HA 0.000 nan 4.740 nan 0.000 0.220 149 N C 0.000 175.495 175.510 -0.025 0.000 1.280 149 N CA 0.000 53.028 53.050 -0.036 0.000 0.885 149 N CB 0.000 38.466 38.487 -0.035 0.000 1.341 150 N N 0.555 119.250 118.700 -0.009 0.000 2.378 150 N HA 0.063 4.803 4.740 -0.000 0.000 0.243 150 N C -0.399 175.143 175.510 0.054 0.000 1.137 150 N CA -0.071 52.994 53.050 0.025 0.000 0.862 150 N CB 0.481 38.991 38.487 0.038 0.000 1.116 150 N HN 0.474 nan 8.380 nan 0.000 0.499 151 K N 0.942 121.335 120.400 -0.012 0.000 2.293 151 K HA 0.320 4.640 4.320 -0.000 0.000 0.267 151 K C -1.090 175.512 176.600 0.002 0.000 1.010 151 K CA -0.625 55.617 56.287 -0.074 0.000 0.875 151 K CB 1.269 33.530 32.500 -0.399 0.000 1.106 151 K HN 0.067 nan 8.250 nan 0.000 0.450 152 R N 3.245 123.869 120.500 0.207 0.000 2.518 152 R HA 0.347 4.687 4.340 -0.000 0.000 0.296 152 R C -1.419 175.018 176.300 0.229 0.000 1.080 152 R CA -0.415 55.777 56.100 0.153 0.000 0.922 152 R CB 1.732 32.105 30.300 0.120 0.000 1.184 152 R HN 0.752 nan 8.270 nan 0.000 0.445 153 A N 5.599 128.513 122.820 0.157 0.000 2.401 153 A HA 0.397 4.717 4.320 -0.000 0.000 0.259 153 A C -2.147 175.481 177.584 0.073 0.000 1.103 153 A CA -1.344 50.763 52.037 0.116 0.000 0.789 153 A CB -0.004 19.033 19.000 0.062 0.000 1.035 153 A HN 0.528 nan 8.150 nan 0.000 0.491 154 P HA 0.049 nan 4.420 nan 0.000 0.262 154 P C -1.025 176.123 177.300 -0.253 0.000 1.151 154 P CA 1.332 64.306 63.100 -0.211 0.000 0.757 154 P CB -0.185 31.314 31.700 -0.336 0.000 0.754 155 Y N 0.031 120.059 120.300 -0.454 0.000 2.553 155 Y HA 0.613 5.163 4.550 -0.000 0.000 0.347 155 Y C -1.098 174.510 175.900 -0.487 0.000 1.019 155 Y CA -1.989 55.824 58.100 -0.478 0.000 1.032 155 Y CB 0.678 39.000 38.460 -0.229 0.000 1.284 155 Y HN 0.301 nan 8.280 nan 0.000 0.466 156 W N 2.257 123.510 121.300 -0.078 0.000 2.368 156 W HA 0.338 4.998 4.660 -0.000 0.000 0.316 156 W C 1.065 177.538 176.519 -0.076 0.000 1.375 156 W CA 0.164 57.410 57.345 -0.164 0.000 1.261 156 W CB 1.555 30.942 29.460 -0.121 0.000 1.298 156 W HN 0.849 nan 8.180 nan 0.000 0.539 157 T N -0.761 113.846 114.554 0.088 0.000 3.065 157 T HA 0.039 4.389 4.350 -0.000 0.000 0.252 157 T C 0.317 175.097 174.700 0.134 0.000 1.099 157 T CA 0.137 62.296 62.100 0.099 0.000 1.063 157 T CB -0.132 68.737 68.868 0.001 0.000 0.948 157 T HN 0.498 nan 8.240 nan 0.000 0.506 158 N N 0.244 119.023 118.700 0.131 0.000 2.793 158 N HA 0.156 4.896 4.740 -0.000 0.000 0.251 158 N C 0.309 175.842 175.510 0.038 0.000 1.308 158 N CA -0.044 53.062 53.050 0.094 0.000 0.781 158 N CB 1.056 39.604 38.487 0.102 0.000 1.439 158 N HN 0.097 nan 8.380 nan 0.000 0.562 159 T N -0.705 113.863 114.554 0.023 0.000 2.951 159 T HA -0.071 4.279 4.350 -0.000 0.000 0.268 159 T C 2.071 176.734 174.700 -0.062 0.000 1.073 159 T CA 1.661 63.716 62.100 -0.075 0.000 1.134 159 T CB -0.252 68.593 68.868 -0.038 0.000 0.884 159 T HN 0.615 nan 8.240 nan 0.000 0.479 160 E N 3.003 123.203 120.200 -0.001 0.000 2.013 160 E HA -0.244 4.106 4.350 -0.000 0.000 0.202 160 E C 1.973 178.593 176.600 0.033 0.000 1.018 160 E CA 1.758 58.169 56.400 0.017 0.000 0.834 160 E CB -1.093 28.627 29.700 0.032 0.000 0.770 160 E HN 0.653 nan 8.360 nan 0.000 0.459 161 K N -0.592 119.839 120.400 0.052 0.000 2.304 161 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 161 K C 2.242 178.925 176.600 0.138 0.000 1.044 161 K CA 1.820 58.161 56.287 0.089 0.000 0.932 161 K CB -0.293 32.271 32.500 0.107 0.000 0.735 161 K HN 0.437 nan 8.250 nan 0.000 0.468 162 M N -0.404 119.244 119.600 0.080 0.000 2.502 162 M HA -0.016 4.464 4.480 -0.000 0.000 0.243 162 M C 1.326 177.737 176.300 0.184 0.000 1.130 162 M CA 0.374 55.757 55.300 0.139 0.000 1.055 162 M CB 0.246 32.657 32.600 -0.316 0.000 1.457 162 M HN -0.031 nan 8.290 nan 0.000 0.488 163 E N 1.865 122.126 120.200 0.101 0.000 2.082 163 E HA -0.208 4.142 4.350 -0.000 0.000 0.215 163 E C 0.837 177.537 176.600 0.167 0.000 1.048 163 E CA 1.493 57.949 56.400 0.093 0.000 0.869 163 E CB -0.098 29.640 29.700 0.063 0.000 0.773 163 E HN 0.223 nan 8.360 nan 0.000 0.466 164 K N 0.871 121.394 120.400 0.205 0.000 2.245 164 K HA -0.004 4.316 4.320 -0.000 0.000 0.281 164 K C 0.546 177.386 176.600 0.401 0.000 1.079 164 K CA 0.139 56.563 56.287 0.229 0.000 1.000 164 K CB 0.191 32.766 32.500 0.125 0.000 1.038 164 K HN 0.035 nan 8.250 nan 0.000 0.430 165 R N 2.317 122.996 120.500 0.298 0.000 2.062 165 R HA -0.024 4.316 4.340 -0.000 0.000 0.226 165 R C 0.467 176.953 176.300 0.311 0.000 1.125 165 R CA 0.485 56.751 56.100 0.276 0.000 0.966 165 R CB -0.093 30.273 30.300 0.109 0.000 0.861 165 R HN 0.384 nan 8.270 nan 0.000 0.433 166 L N 2.212 123.587 121.223 0.252 0.000 2.283 166 L HA 0.125 4.465 4.340 -0.000 0.000 0.287 166 L C -0.922 176.103 176.870 0.258 0.000 1.073 166 L CA 0.196 55.184 54.840 0.247 0.000 0.822 166 L CB 0.436 42.596 42.059 0.169 0.000 1.186 166 L HN 0.126 nan 8.230 nan 0.000 0.436 167 H N 5.567 124.684 119.070 0.078 0.000 2.690 167 H HA 0.520 5.076 4.556 -0.000 0.000 0.280 167 H C -0.529 174.808 175.328 0.015 0.000 1.138 167 H CA -0.584 55.496 56.048 0.054 0.000 1.241 167 H CB 1.117 30.956 29.762 0.129 0.000 1.394 167 H HN 0.791 nan 8.280 nan 0.000 0.489 168 A N 4.214 127.060 122.820 0.043 0.000 2.249 168 A HA 0.535 4.855 4.320 -0.000 0.000 0.314 168 A C -0.043 177.529 177.584 -0.019 0.000 1.290 168 A CA -0.573 51.472 52.037 0.015 0.000 0.893 168 A CB 0.274 19.281 19.000 0.013 0.000 1.165 168 A HN 0.464 nan 8.150 nan 0.000 0.530 169 V N 0.066 119.968 119.914 -0.019 0.000 3.087 169 V HA 0.704 4.824 4.120 -0.000 0.000 0.306 169 V C -3.206 172.868 176.094 -0.034 0.000 1.187 169 V CA -2.703 59.574 62.300 -0.039 0.000 0.999 169 V CB 1.616 33.407 31.823 -0.054 0.000 1.049 169 V HN 0.576 nan 8.190 nan 0.000 0.431 170 P HA 0.267 nan 4.420 nan 0.000 0.266 170 P C 0.142 177.424 177.300 -0.029 0.000 1.193 170 P CA 0.722 63.802 63.100 -0.034 0.000 0.770 170 P CB 0.342 32.013 31.700 -0.049 0.000 0.836 171 A N 3.091 125.903 122.820 -0.014 0.000 2.429 171 A HA 0.384 4.704 4.320 -0.000 0.000 0.242 171 A C 1.428 178.999 177.584 -0.020 0.000 1.088 171 A CA 0.774 52.804 52.037 -0.011 0.000 0.784 171 A CB -1.206 17.796 19.000 0.003 0.000 1.038 171 A HN 0.783 nan 8.150 nan 0.000 0.501 172 A N 0.473 123.280 122.820 -0.022 0.000 4.018 172 A HA -0.195 4.125 4.320 -0.000 0.000 0.252 172 A C 0.646 178.203 177.584 -0.045 0.000 0.872 172 A CA 1.409 53.428 52.037 -0.028 0.000 1.417 172 A CB -2.775 16.210 19.000 -0.024 0.000 1.002 172 A HN 1.013 nan 8.150 nan 0.000 0.777 173 N N 0.491 119.158 118.700 -0.055 0.000 2.354 173 N HA 0.489 5.229 4.740 -0.000 0.000 0.246 173 N C 0.021 175.477 175.510 -0.090 0.000 1.285 173 N CA 1.175 54.182 53.050 -0.072 0.000 0.925 173 N CB 0.277 38.719 38.487 -0.076 0.000 1.174 173 N HN 0.348 nan 8.380 nan 0.000 0.478 174 T N 0.530 115.021 114.554 -0.106 0.000 2.770 174 T HA 0.456 4.806 4.350 -0.000 0.000 0.283 174 T C -0.336 174.253 174.700 -0.186 0.000 0.988 174 T CA -0.563 61.455 62.100 -0.137 0.000 0.957 174 T CB 0.716 69.514 68.868 -0.116 0.000 0.930 174 T HN 0.025 nan 8.240 nan 0.000 0.443 175 V N 3.877 123.624 119.914 -0.277 0.000 2.713 175 V HA 0.610 4.730 4.120 -0.000 0.000 0.307 175 V C 0.070 175.811 176.094 -0.587 0.000 1.052 175 V CA -0.761 61.289 62.300 -0.416 0.000 0.967 175 V CB 1.900 33.403 31.823 -0.534 0.000 1.019 175 V HN 0.706 nan 8.190 nan 0.000 0.459 176 K N 2.806 122.833 120.400 -0.622 0.000 2.507 176 K HA 0.552 4.872 4.320 -0.000 0.000 0.251 176 K C -2.082 174.149 176.600 -0.616 0.000 0.943 176 K CA -0.493 55.450 56.287 -0.575 0.000 0.794 176 K CB 1.373 33.716 32.500 -0.262 0.000 1.188 176 K HN 0.418 nan 8.250 nan 0.000 0.428 177 F N 2.752 122.465 119.950 -0.395 0.000 2.443 177 F HA 0.543 5.070 4.527 -0.000 0.000 0.335 177 F C 0.226 176.070 175.800 0.074 0.000 1.104 177 F CA -0.775 56.980 58.000 -0.407 0.000 1.013 177 F CB 1.652 40.416 39.000 -0.393 0.000 1.136 177 F HN 0.324 nan 8.300 nan 0.000 0.470 178 R N 1.485 122.263 120.500 0.463 0.000 2.599 178 R HA 0.714 5.054 4.340 -0.000 0.000 0.295 178 R C -1.569 175.056 176.300 0.542 0.000 0.963 178 R CA -0.533 55.871 56.100 0.507 0.000 0.883 178 R CB 1.846 32.335 30.300 0.315 0.000 1.171 178 R HN 0.644 nan 8.270 nan 0.000 0.450 179 c N 3.391 122.280 118.600 0.481 0.000 3.498 179 c HA 0.272 4.842 4.570 -0.000 0.000 0.218 179 c C -2.516 171.687 174.090 0.189 0.000 1.284 179 c CA -1.712 54.754 56.329 0.229 0.000 1.343 179 c CB 0.518 43.145 42.510 0.195 0.000 1.825 179 c HN 0.581 nan 8.230 nan 0.000 0.518 180 P HA 0.217 nan 4.420 nan 0.000 0.260 180 P C -0.218 176.837 177.300 -0.408 0.000 1.207 180 P CA 1.083 64.139 63.100 -0.073 0.000 0.780 180 P CB 0.415 32.191 31.700 0.126 0.000 0.789 181 A N 3.814 125.769 122.820 -1.442 0.000 2.365 181 A HA 0.794 5.114 4.320 -0.000 0.000 0.318 181 A C 0.143 177.164 177.584 -0.938 0.000 1.091 181 A CA -0.494 50.783 52.037 -1.266 0.000 0.763 181 A CB 1.482 19.495 19.000 -1.645 0.000 1.248 181 A HN 0.501 nan 8.150 nan 0.000 0.442 182 G N -0.551 107.585 108.800 -1.107 0.000 2.498 182 G HA2 0.828 4.788 3.960 -0.000 0.000 0.312 182 G HA3 0.828 4.788 3.960 -0.000 0.000 0.312 182 G C -0.179 174.175 174.900 -0.909 0.000 1.230 182 G CA -0.502 43.863 45.100 -1.226 0.000 0.968 182 G HN 1.945 nan 8.290 nan 0.000 0.481 183 G N -0.495 108.240 108.800 -0.108 0.000 2.351 183 G HA2 0.368 4.328 3.960 -0.000 0.000 0.296 183 G HA3 0.368 4.328 3.960 -0.000 0.000 0.296 183 G C -1.898 173.088 174.900 0.143 0.000 1.685 183 G CA -0.931 44.264 45.100 0.159 0.000 0.936 183 G HN 0.847 nan 8.290 nan 0.000 0.714 184 N N 1.744 120.544 118.700 0.167 0.000 2.399 184 N HA 0.747 5.487 4.740 -0.000 0.000 0.280 184 N C -2.355 173.235 175.510 0.133 0.000 1.008 184 N CA -1.546 51.582 53.050 0.129 0.000 0.894 184 N CB 2.666 41.232 38.487 0.132 0.000 1.273 184 N HN 0.313 nan 8.380 nan 0.000 0.486 185 P HA 0.010 nan 4.420 nan 0.000 0.271 185 P C -0.249 177.068 177.300 0.028 0.000 1.238 185 P CA -0.289 62.819 63.100 0.012 0.000 0.794 185 P CB 0.431 32.097 31.700 -0.056 0.000 0.959 186 M N 2.329 121.956 119.600 0.046 0.000 2.248 186 M HA 0.197 4.677 4.480 -0.000 0.000 0.345 186 M C -2.270 174.078 176.300 0.080 0.000 1.243 186 M CA -1.394 53.959 55.300 0.089 0.000 1.090 186 M CB -0.475 32.182 32.600 0.096 0.000 1.683 186 M HN 0.205 nan 8.290 nan 0.000 0.450 187 P HA 0.369 nan 4.420 nan 0.000 0.277 187 P C -1.286 176.131 177.300 0.195 0.000 1.276 187 P CA -0.481 62.666 63.100 0.078 0.000 0.788 187 P CB 0.510 32.187 31.700 -0.039 0.000 1.114 188 T N -2.762 111.874 114.554 0.138 0.000 2.924 188 T HA 0.748 5.098 4.350 -0.000 0.000 0.291 188 T C -0.593 174.237 174.700 0.216 0.000 1.045 188 T CA -0.850 61.349 62.100 0.164 0.000 1.015 188 T CB 1.132 70.043 68.868 0.073 0.000 1.103 188 T HN 0.382 nan 8.240 nan 0.000 0.496 189 M N 2.262 122.013 119.600 0.252 0.000 2.395 189 M HA 0.627 5.107 4.480 -0.000 0.000 0.307 189 M C -1.215 175.160 176.300 0.125 0.000 1.091 189 M CA -0.744 54.688 55.300 0.220 0.000 0.919 189 M CB 1.825 34.700 32.600 0.459 0.000 1.662 189 M HN 0.982 nan 8.290 nan 0.000 0.440 190 R N 2.520 123.012 120.500 -0.014 0.000 2.698 190 R HA 0.619 4.959 4.340 -0.000 0.000 0.275 190 R C -2.370 173.850 176.300 -0.133 0.000 1.001 190 R CA -0.788 55.342 56.100 0.051 0.000 0.896 190 R CB 1.174 31.524 30.300 0.083 0.000 1.218 190 R HN 0.691 nan 8.270 nan 0.000 0.462 191 W N 1.573 122.986 121.300 0.188 0.000 2.578 191 W HA 0.582 5.242 4.660 -0.000 0.000 0.346 191 W C -0.941 175.660 176.519 0.137 0.000 1.075 191 W CA -0.852 56.592 57.345 0.164 0.000 1.233 191 W CB 1.631 31.206 29.460 0.191 0.000 1.358 191 W HN 0.258 nan 8.180 nan 0.000 0.574 192 L N 2.643 124.040 121.223 0.290 0.000 2.406 192 L HA 0.346 4.686 4.340 -0.000 0.000 0.272 192 L C -0.295 176.548 176.870 -0.044 0.000 0.980 192 L CA -1.207 53.716 54.840 0.139 0.000 0.831 192 L CB 1.698 43.790 42.059 0.056 0.000 1.253 192 L HN 0.280 nan 8.230 nan 0.000 0.406 193 K N 3.336 123.673 120.400 -0.105 0.000 2.211 193 K HA 0.298 4.618 4.320 -0.000 0.000 0.275 193 K C -0.200 176.267 176.600 -0.222 0.000 1.024 193 K CA -0.421 55.586 56.287 -0.467 0.000 0.887 193 K CB 0.525 32.768 32.500 -0.428 0.000 1.084 193 K HN 0.585 nan 8.250 nan 0.000 0.463 194 N N 3.316 121.852 118.700 -0.273 0.000 2.678 194 N HA -0.230 4.510 4.740 -0.000 0.000 0.268 194 N C 0.699 176.172 175.510 -0.063 0.000 1.010 194 N CA 1.423 54.396 53.050 -0.128 0.000 0.784 194 N CB -1.236 37.195 38.487 -0.093 0.000 0.905 194 N HN 1.065 nan 8.380 nan 0.000 0.552 195 G N -2.495 106.271 108.800 -0.055 0.000 2.382 195 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.259 195 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.259 195 G C 0.394 175.304 174.900 0.017 0.000 1.009 195 G CA 1.931 47.020 45.100 -0.019 0.000 0.625 195 G HN 1.024 nan 8.290 nan 0.000 0.541 196 K N 0.693 121.117 120.400 0.040 0.000 2.210 196 K HA 0.814 5.134 4.320 -0.000 0.000 0.236 196 K C 0.322 177.022 176.600 0.166 0.000 1.016 196 K CA 0.239 56.582 56.287 0.094 0.000 0.913 196 K CB 0.408 32.967 32.500 0.099 0.000 1.141 196 K HN 0.676 nan 8.250 nan 0.000 0.462 197 E N 0.786 121.103 120.200 0.195 0.000 2.415 197 E HA 0.047 4.397 4.350 -0.000 0.000 0.260 197 E C -1.099 175.702 176.600 0.335 0.000 1.016 197 E CA -0.170 56.367 56.400 0.229 0.000 0.924 197 E CB -0.013 29.789 29.700 0.169 0.000 0.961 197 E HN 0.416 nan 8.360 nan 0.000 0.459 198 F N 4.971 125.003 119.950 0.137 0.000 2.619 198 F HA 0.225 4.752 4.527 -0.000 0.000 0.350 198 F C 0.245 176.041 175.800 -0.007 0.000 1.259 198 F CA -0.279 57.790 58.000 0.115 0.000 1.204 198 F CB -0.635 38.419 39.000 0.091 0.000 1.556 198 F HN 0.360 nan 8.300 nan 0.000 0.650 199 K N 4.153 124.085 120.400 -0.780 0.000 2.270 199 K HA 0.195 4.515 4.320 -0.000 0.000 0.276 199 K C 1.130 177.385 176.600 -0.575 0.000 1.023 199 K CA -0.395 55.472 56.287 -0.700 0.000 0.955 199 K CB 0.271 32.306 32.500 -0.776 0.000 0.975 199 K HN 0.681 nan 8.250 nan 0.000 0.471 200 Q N 0.604 120.179 119.800 -0.375 0.000 2.118 200 Q HA -0.240 4.100 4.340 -0.000 0.000 0.211 200 Q C 2.126 177.970 176.000 -0.261 0.000 0.998 200 Q CA 2.654 58.162 55.803 -0.493 0.000 0.872 200 Q CB -0.466 27.984 28.738 -0.480 0.000 0.925 200 Q HN 1.009 nan 8.270 nan 0.000 0.414 201 E N 0.567 120.673 120.200 -0.158 0.000 2.461 201 E HA -0.099 4.251 4.350 -0.000 0.000 0.196 201 E C 0.967 177.658 176.600 0.152 0.000 1.129 201 E CA 0.378 56.773 56.400 -0.008 0.000 0.902 201 E CB -1.107 28.605 29.700 0.021 0.000 0.963 201 E HN 0.614 nan 8.360 nan 0.000 0.503 202 H N -0.552 118.493 119.070 -0.042 0.000 2.553 202 H HA 0.164 4.720 4.556 -0.000 0.000 0.265 202 H C 1.076 176.451 175.328 0.079 0.000 0.964 202 H CA 0.345 56.409 56.048 0.028 0.000 1.156 202 H CB 0.466 30.265 29.762 0.063 0.000 1.411 202 H HN 0.444 nan 8.280 nan 0.000 0.558 203 R N 0.384 120.985 120.500 0.168 0.000 2.680 203 R HA 0.222 4.562 4.340 -0.000 0.000 0.269 203 R C -1.488 174.864 176.300 0.086 0.000 1.026 203 R CA -1.075 55.119 56.100 0.156 0.000 0.889 203 R CB 1.148 31.592 30.300 0.240 0.000 1.241 203 R HN -0.071 nan 8.270 nan 0.000 0.463 204 I N 2.331 122.944 120.570 0.072 0.000 2.598 204 I HA 0.316 4.486 4.170 -0.000 0.000 0.284 204 I C 1.106 177.241 176.117 0.031 0.000 1.140 204 I CA 1.417 62.741 61.300 0.039 0.000 1.420 204 I CB 0.616 38.636 38.000 0.033 0.000 1.387 204 I HN 0.987 nan 8.210 nan 0.000 0.553 205 G N 4.400 113.203 108.800 0.005 0.000 2.141 205 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.242 205 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.242 205 G C 1.053 175.940 174.900 -0.022 0.000 0.982 205 G CA 0.351 45.446 45.100 -0.008 0.000 0.662 205 G HN 1.864 nan 8.290 nan 0.000 0.527 206 G N -0.275 108.503 108.800 -0.037 0.000 2.549 206 G HA2 0.253 4.213 3.960 -0.000 0.000 0.338 206 G HA3 0.253 4.213 3.960 -0.000 0.000 0.338 206 G C 0.104 174.997 174.900 -0.011 0.000 1.342 206 G CA 1.361 46.392 45.100 -0.114 0.000 0.935 206 G HN 2.345 nan 8.290 nan 0.000 0.534 207 Y N -2.824 117.417 120.300 -0.098 0.000 2.552 207 Y HA 0.794 5.344 4.550 -0.000 0.000 0.337 207 Y C -0.416 175.450 175.900 -0.056 0.000 1.094 207 Y CA -1.478 56.586 58.100 -0.059 0.000 1.028 207 Y CB 0.889 39.355 38.460 0.009 0.000 1.321 207 Y HN 0.623 nan 8.280 nan 0.000 0.456 208 K N 2.091 122.559 120.400 0.113 0.000 2.118 208 K HA 0.796 5.116 4.320 -0.000 0.000 0.254 208 K C -1.269 175.422 176.600 0.151 0.000 0.961 208 K CA -1.135 55.186 56.287 0.057 0.000 0.876 208 K CB 2.408 34.914 32.500 0.010 0.000 1.077 208 K HN 0.555 nan 8.250 nan 0.000 0.440 209 V N 1.588 121.580 119.914 0.129 0.000 2.823 209 V HA 0.448 4.568 4.120 -0.000 0.000 0.312 209 V C -0.681 175.481 176.094 0.115 0.000 1.072 209 V CA -0.984 61.417 62.300 0.169 0.000 0.937 209 V CB 1.831 33.800 31.823 0.242 0.000 1.013 209 V HN 0.678 nan 8.190 nan 0.000 0.430 210 R N 2.321 122.903 120.500 0.137 0.000 2.415 210 R HA 0.396 4.736 4.340 -0.000 0.000 0.292 210 R C 0.896 177.216 176.300 0.033 0.000 1.295 210 R CA -0.258 55.901 56.100 0.098 0.000 1.137 210 R CB 0.328 30.730 30.300 0.170 0.000 1.135 210 R HN 0.790 nan 8.270 nan 0.000 0.560 211 N N 2.116 120.773 118.700 -0.071 0.000 2.043 211 N HA -0.298 4.442 4.740 -0.000 0.000 0.193 211 N C 1.384 176.588 175.510 -0.509 0.000 1.037 211 N CA 1.722 54.606 53.050 -0.275 0.000 0.851 211 N CB 0.054 38.397 38.487 -0.240 0.000 1.027 211 N HN 0.639 nan 8.380 nan 0.000 0.422 212 Q N 0.726 120.295 119.800 -0.384 0.000 2.096 212 Q HA -0.196 4.144 4.340 -0.000 0.000 0.208 212 Q C 0.804 176.456 176.000 -0.580 0.000 0.993 212 Q CA 1.618 57.117 55.803 -0.505 0.000 0.862 212 Q CB -0.152 28.279 28.738 -0.512 0.000 0.915 212 Q HN 0.520 nan 8.270 nan 0.000 0.416 213 H N -2.246 116.772 119.070 -0.087 0.000 2.520 213 H HA 0.042 4.597 4.556 -0.000 0.000 0.284 213 H C -0.582 174.904 175.328 0.263 0.000 1.037 213 H CA 0.263 56.358 56.048 0.078 0.000 1.168 213 H CB -0.261 29.558 29.762 0.094 0.000 1.497 213 H HN 0.421 nan 8.280 nan 0.000 0.547 214 W N 2.349 123.779 121.300 0.215 0.000 5.963 214 W HA -0.245 4.415 4.660 -0.000 0.000 0.400 214 W C 0.123 176.873 176.519 0.384 0.000 1.530 214 W CA 0.644 58.149 57.345 0.267 0.000 1.004 214 W CB -2.139 27.462 29.460 0.235 0.000 2.706 214 W HN 0.186 nan 8.180 nan 0.000 1.495 215 S N -0.825 115.183 115.700 0.513 0.000 2.667 215 S HA 0.884 5.354 4.470 -0.000 0.000 0.292 215 S C -1.050 173.707 174.600 0.261 0.000 1.126 215 S CA -1.347 57.115 58.200 0.437 0.000 0.881 215 S CB 2.689 66.044 63.200 0.258 0.000 1.132 215 S HN 0.432 nan 8.310 nan 0.000 0.492 216 L N 0.817 121.998 121.223 -0.069 0.000 2.385 216 L HA 0.739 5.079 4.340 -0.000 0.000 0.273 216 L C -1.650 174.999 176.870 -0.369 0.000 0.990 216 L CA -0.732 53.866 54.840 -0.404 0.000 0.821 216 L CB 1.246 42.544 42.059 -1.268 0.000 1.279 216 L HN 0.864 nan 8.230 nan 0.000 0.412 217 I N 5.559 125.999 120.570 -0.217 0.000 2.498 217 I HA 0.459 4.629 4.170 -0.000 0.000 0.290 217 I C -0.799 175.221 176.117 -0.161 0.000 1.032 217 I CA -0.516 60.649 61.300 -0.226 0.000 1.073 217 I CB 2.042 39.971 38.000 -0.119 0.000 1.251 217 I HN 0.607 nan 8.210 nan 0.000 0.426 218 M N 5.533 124.983 119.600 -0.250 0.000 2.190 218 M HA 0.386 4.866 4.480 -0.000 0.000 0.312 218 M C -0.807 175.413 176.300 -0.132 0.000 0.990 218 M CA -0.524 54.690 55.300 -0.143 0.000 0.927 218 M CB 2.154 34.636 32.600 -0.197 0.000 1.571 218 M HN 0.456 nan 8.290 nan 0.000 0.427 219 E N 0.748 120.908 120.200 -0.067 0.000 2.283 219 E HA 0.376 4.726 4.350 -0.000 0.000 0.267 219 E C -0.088 176.484 176.600 -0.047 0.000 1.045 219 E CA -0.481 55.880 56.400 -0.065 0.000 0.884 219 E CB 1.098 30.770 29.700 -0.047 0.000 1.106 219 E HN 0.657 nan 8.360 nan 0.000 0.408 220 S N 0.358 116.029 115.700 -0.048 0.000 3.378 220 S HA -0.147 4.323 4.470 -0.000 0.000 0.365 220 S C 0.045 174.630 174.600 -0.024 0.000 0.951 220 S CA -0.211 57.969 58.200 -0.033 0.000 1.274 220 S CB -1.198 61.990 63.200 -0.020 0.000 0.915 220 S HN 0.352 nan 8.310 nan 0.000 0.513 221 V N 1.684 121.573 119.914 -0.041 0.000 2.814 221 V HA 0.172 4.292 4.120 -0.000 0.000 0.307 221 V C 0.881 176.971 176.094 -0.007 0.000 1.089 221 V CA 0.658 62.939 62.300 -0.030 0.000 1.212 221 V CB 0.793 32.579 31.823 -0.063 0.000 0.912 221 V HN 0.573 nan 8.190 nan 0.000 0.497 222 V N 2.513 122.437 119.914 0.016 0.000 3.126 222 V HA 0.543 4.663 4.120 -0.000 0.000 0.314 222 V C -2.246 173.867 176.094 0.033 0.000 1.138 222 V CA -2.006 60.308 62.300 0.024 0.000 1.034 222 V CB 1.514 33.358 31.823 0.034 0.000 1.075 222 V HN 0.545 nan 8.190 nan 0.000 0.442 223 P HA -0.118 nan 4.420 nan 0.000 0.218 223 P C 1.818 179.146 177.300 0.048 0.000 1.148 223 P CA 2.092 65.213 63.100 0.034 0.000 0.822 223 P CB 0.075 31.792 31.700 0.029 0.000 0.784 224 S N -1.366 114.367 115.700 0.056 0.000 2.547 224 S HA -0.130 4.340 4.470 -0.000 0.000 0.235 224 S C 1.414 176.078 174.600 0.107 0.000 0.980 224 S CA 1.060 59.303 58.200 0.071 0.000 0.941 224 S CB -1.034 62.208 63.200 0.070 0.000 0.763 224 S HN 0.074 nan 8.310 nan 0.000 0.532 225 D N 1.544 122.012 120.400 0.114 0.000 2.323 225 D HA 0.157 4.797 4.640 -0.000 0.000 0.209 225 D C 1.094 177.512 176.300 0.198 0.000 0.973 225 D CA 0.795 54.904 54.000 0.181 0.000 0.874 225 D CB -0.457 40.419 40.800 0.128 0.000 0.930 225 D HN 0.709 nan 8.370 nan 0.000 0.521 226 K N 1.169 121.633 120.400 0.106 0.000 2.543 226 K HA 0.392 4.712 4.320 -0.000 0.000 0.279 226 K C 0.779 177.424 176.600 0.075 0.000 1.001 226 K CA 0.847 57.170 56.287 0.061 0.000 1.088 226 K CB -0.386 32.136 32.500 0.037 0.000 0.863 226 K HN 0.337 nan 8.250 nan 0.000 0.488 227 G N 0.872 109.692 108.800 0.032 0.000 2.343 227 G HA2 0.241 4.201 3.960 -0.000 0.000 0.289 227 G HA3 0.241 4.201 3.960 -0.000 0.000 0.289 227 G C -1.630 173.299 174.900 0.049 0.000 1.295 227 G CA -0.728 44.380 45.100 0.013 0.000 0.869 227 G HN 0.729 nan 8.290 nan 0.000 0.522 228 N N -0.178 118.495 118.700 -0.044 0.000 2.400 228 N HA 0.565 5.305 4.740 -0.000 0.000 0.288 228 N C -1.590 173.742 175.510 -0.297 0.000 1.024 228 N CA -0.083 52.964 53.050 -0.006 0.000 0.894 228 N CB 1.647 40.137 38.487 0.005 0.000 1.173 228 N HN 0.374 nan 8.380 nan 0.000 0.487 229 Y N 0.410 120.616 120.300 -0.157 0.000 2.328 229 Y HA 0.291 4.841 4.550 -0.000 0.000 0.336 229 Y C 0.318 176.210 175.900 -0.013 0.000 0.960 229 Y CA -0.479 57.555 58.100 -0.110 0.000 1.134 229 Y CB 1.741 40.084 38.460 -0.195 0.000 1.166 229 Y HN 0.226 nan 8.280 nan 0.000 0.464 230 T N 3.356 117.997 114.554 0.146 0.000 2.807 230 T HA 0.447 4.797 4.350 -0.000 0.000 0.279 230 T C -0.530 174.063 174.700 -0.178 0.000 0.993 230 T CA -0.691 61.391 62.100 -0.030 0.000 0.970 230 T CB 0.265 69.085 68.868 -0.080 0.000 0.950 230 T HN 0.760 nan 8.240 nan 0.000 0.441 231 c N 1.748 120.020 118.600 -0.547 0.000 2.358 231 c HA 0.911 5.481 4.570 -0.000 0.000 0.342 231 c C -0.114 173.744 174.090 -0.386 0.000 1.234 231 c CA -0.830 54.904 56.329 -0.992 0.000 1.969 231 c CB -0.240 41.498 42.510 -1.288 0.000 2.346 231 c HN 0.626 nan 8.230 nan 0.000 0.525 232 V N 4.045 123.768 119.914 -0.318 0.000 2.419 232 V HA 0.379 4.499 4.120 -0.000 0.000 0.287 232 V C -0.140 175.880 176.094 -0.123 0.000 1.017 232 V CA -0.210 62.002 62.300 -0.146 0.000 0.844 232 V CB 1.207 32.974 31.823 -0.094 0.000 1.011 232 V HN 0.879 nan 8.190 nan 0.000 0.429 233 V N 5.699 125.531 119.914 -0.137 0.000 2.439 233 V HA 0.659 4.779 4.120 -0.000 0.000 0.282 233 V C 0.041 176.034 176.094 -0.168 0.000 1.039 233 V CA -0.258 61.939 62.300 -0.171 0.000 0.913 233 V CB 1.461 33.055 31.823 -0.381 0.000 0.983 233 V HN 1.031 nan 8.190 nan 0.000 0.460 234 E N 4.045 124.183 120.200 -0.102 0.000 2.390 234 E HA 0.587 4.936 4.350 -0.000 0.000 0.280 234 E C -1.725 174.829 176.600 -0.077 0.000 0.992 234 E CA -0.964 55.379 56.400 -0.096 0.000 0.790 234 E CB 2.737 32.395 29.700 -0.070 0.000 1.248 234 E HN 0.663 nan 8.360 nan 0.000 0.447 235 N N -0.534 118.105 118.700 -0.101 0.000 2.853 235 N HA 0.056 4.796 4.740 -0.000 0.000 0.258 235 N C 0.358 175.749 175.510 -0.198 0.000 1.444 235 N CA -0.274 52.689 53.050 -0.145 0.000 0.837 235 N CB 0.592 38.981 38.487 -0.163 0.000 1.489 235 N HN 0.693 nan 8.380 nan 0.000 0.529 236 E N -1.179 118.819 120.200 -0.338 0.000 2.333 236 E HA -0.238 4.112 4.350 -0.000 0.000 0.200 236 E C -0.037 176.452 176.600 -0.186 0.000 1.010 236 E CA 1.427 57.629 56.400 -0.331 0.000 0.841 236 E CB -0.548 28.896 29.700 -0.427 0.000 0.757 236 E HN 0.594 nan 8.360 nan 0.000 0.508 237 Y N 0.521 120.808 120.300 -0.021 0.000 2.457 237 Y HA 0.459 5.009 4.550 -0.000 0.000 0.263 237 Y C 1.133 177.011 175.900 -0.037 0.000 1.164 237 Y CA -0.052 58.033 58.100 -0.025 0.000 1.274 237 Y CB 0.953 39.400 38.460 -0.021 0.000 1.097 237 Y HN 0.223 nan 8.280 nan 0.000 0.523 238 G N -0.621 108.212 108.800 0.055 0.000 2.341 238 G HA2 0.399 4.359 3.960 -0.000 0.000 0.293 238 G HA3 0.399 4.359 3.960 -0.000 0.000 0.293 238 G C -1.346 173.521 174.900 -0.056 0.000 1.298 238 G CA -0.439 44.663 45.100 0.002 0.000 0.868 238 G HN 0.313 nan 8.290 nan 0.000 0.540 239 S N -1.330 114.324 115.700 -0.077 0.000 2.579 239 S HA 0.863 5.333 4.470 -0.000 0.000 0.272 239 S C -0.610 173.900 174.600 -0.150 0.000 1.141 239 S CA -0.172 57.958 58.200 -0.117 0.000 0.843 239 S CB 1.867 65.019 63.200 -0.080 0.000 1.122 239 S HN 2.007 nan 8.310 nan 0.000 0.468 240 I N -0.633 119.808 120.570 -0.215 0.000 2.969 240 I HA 0.735 4.905 4.170 -0.000 0.000 0.307 240 I C -1.577 174.507 176.117 -0.054 0.000 1.149 240 I CA -0.995 60.177 61.300 -0.213 0.000 1.008 240 I CB 2.472 40.107 38.000 -0.609 0.000 1.232 240 I HN 0.925 nan 8.210 nan 0.000 0.435 241 N N 1.297 120.103 118.700 0.176 0.000 2.591 241 N HA 0.453 5.193 4.740 -0.000 0.000 0.263 241 N C -1.995 173.678 175.510 0.271 0.000 1.308 241 N CA -0.666 52.501 53.050 0.194 0.000 0.837 241 N CB 2.487 40.992 38.487 0.031 0.000 1.548 241 N HN 0.961 nan 8.380 nan 0.000 0.493 242 H N -0.555 118.457 119.070 -0.095 0.000 2.895 242 H HA 0.490 5.046 4.556 -0.000 0.000 0.373 242 H C -1.292 173.804 175.328 -0.386 0.000 1.174 242 H CA -0.447 55.403 56.048 -0.329 0.000 1.144 242 H CB 2.449 31.820 29.762 -0.651 0.000 1.793 242 H HN 0.598 nan 8.280 nan 0.000 0.551 243 T N 3.580 117.699 114.554 -0.724 0.000 2.879 243 T HA 0.260 4.610 4.350 -0.000 0.000 0.290 243 T C -1.377 172.839 174.700 -0.808 0.000 0.993 243 T CA -0.521 61.217 62.100 -0.604 0.000 0.975 243 T CB 0.474 69.172 68.868 -0.284 0.000 0.981 243 T HN 0.265 nan 8.240 nan 0.000 0.439 244 Y N 1.663 121.656 120.300 -0.512 0.000 2.387 244 Y HA 0.483 5.033 4.550 -0.000 0.000 0.336 244 Y C 0.346 176.055 175.900 -0.318 0.000 1.067 244 Y CA -1.061 56.681 58.100 -0.596 0.000 1.114 244 Y CB 1.014 38.699 38.460 -1.292 0.000 1.208 244 Y HN 0.655 nan 8.280 nan 0.000 0.458 245 H N 3.211 122.243 119.070 -0.063 0.000 2.504 245 H HA 0.482 5.038 4.556 -0.000 0.000 0.322 245 H C -1.606 173.782 175.328 0.101 0.000 1.055 245 H CA -0.869 55.189 56.048 0.017 0.000 1.231 245 H CB 0.905 30.677 29.762 0.016 0.000 1.417 245 H HN 0.583 nan 8.280 nan 0.000 0.472 246 L N 4.809 125.905 121.223 -0.212 0.000 2.282 246 L HA 0.389 4.729 4.340 -0.000 0.000 0.288 246 L C -1.074 175.639 176.870 -0.261 0.000 1.033 246 L CA -0.201 54.591 54.840 -0.080 0.000 0.807 246 L CB 1.235 43.366 42.059 0.121 0.000 1.209 246 L HN 0.656 nan 8.230 nan 0.000 0.423 247 D N 4.326 124.653 120.400 -0.123 0.000 2.420 247 D HA 0.209 4.849 4.640 -0.000 0.000 0.255 247 D C -0.777 175.512 176.300 -0.018 0.000 1.185 247 D CA -0.004 53.949 54.000 -0.078 0.000 0.904 247 D CB 1.882 42.668 40.800 -0.024 0.000 1.102 247 D HN 0.354 nan 8.370 nan 0.000 0.534 248 V N 2.677 122.584 119.914 -0.011 0.000 2.614 248 V HA 0.407 4.527 4.120 -0.000 0.000 0.291 248 V C -0.596 175.500 176.094 0.003 0.000 1.049 248 V CA 0.001 62.298 62.300 -0.005 0.000 1.038 248 V CB 1.200 33.023 31.823 -0.000 0.000 0.980 248 V HN 0.221 nan 8.190 nan 0.000 0.481 249 V N 6.171 126.086 119.914 0.001 0.000 2.376 249 V HA 0.462 4.582 4.120 -0.000 0.000 0.287 249 V C -0.107 175.995 176.094 0.013 0.000 1.015 249 V CA -0.756 61.549 62.300 0.008 0.000 0.834 249 V CB 1.320 33.145 31.823 0.004 0.000 1.001 249 V HN 0.865 nan 8.190 nan 0.000 0.428 250 E N 4.132 124.345 120.200 0.022 0.000 2.104 250 E HA 0.221 4.571 4.350 -0.000 0.000 0.278 250 E C 0.894 177.523 176.600 0.049 0.000 1.127 250 E CA -0.205 56.214 56.400 0.032 0.000 0.897 250 E CB 0.735 30.453 29.700 0.030 0.000 1.043 250 E HN 0.355 nan 8.360 nan 0.000 0.410 251 R N 1.367 121.907 120.500 0.068 0.000 2.307 251 R HA 0.017 4.357 4.340 -0.000 0.000 0.199 251 R C 0.702 177.134 176.300 0.220 0.000 1.000 251 R CA 0.157 56.318 56.100 0.102 0.000 1.023 251 R CB -0.099 30.224 30.300 0.038 0.000 0.908 251 R HN 0.209 nan 8.270 nan 0.000 0.473 252 S N 1.537 117.346 115.700 0.181 0.000 2.525 252 S HA 0.392 4.862 4.470 -0.000 0.000 0.278 252 S C -2.415 172.199 174.600 0.023 0.000 1.234 252 S CA -1.421 56.825 58.200 0.075 0.000 1.058 252 S CB 1.110 64.313 63.200 0.006 0.000 0.983 252 S HN -0.078 nan 8.310 nan 0.000 0.495 253 P HA 0.330 nan 4.420 nan 0.000 0.276 253 P C -1.213 176.084 177.300 -0.004 0.000 1.243 253 P CA -0.011 63.048 63.100 -0.068 0.000 0.768 253 P CB 0.285 31.961 31.700 -0.041 0.000 0.856 254 H N -0.166 118.909 119.070 0.008 0.000 2.894 254 H HA 0.646 5.202 4.556 -0.000 0.000 0.368 254 H C -0.086 175.250 175.328 0.013 0.000 1.181 254 H CA -1.446 54.608 56.048 0.009 0.000 1.146 254 H CB 0.949 30.715 29.762 0.006 0.000 1.839 254 H HN 0.218 nan 8.280 nan 0.000 0.557 255 R N 0.413 121.054 120.500 0.235 0.000 2.861 255 R HA 0.257 4.597 4.340 -0.000 0.000 0.268 255 R C -2.421 174.025 176.300 0.243 0.000 1.027 255 R CA -1.356 54.842 56.100 0.163 0.000 1.163 255 R CB -0.768 29.600 30.300 0.113 0.000 1.060 255 R HN 0.384 nan 8.270 nan 0.000 0.483 256 P HA 0.060 nan 4.420 nan 0.000 0.271 256 P C -0.539 176.848 177.300 0.146 0.000 1.244 256 P CA 0.162 63.338 63.100 0.127 0.000 0.793 256 P CB 0.471 32.205 31.700 0.057 0.000 0.984 257 I N 0.581 121.247 120.570 0.161 0.000 2.619 257 I HA 0.259 4.429 4.170 -0.000 0.000 0.292 257 I C -1.079 175.145 176.117 0.177 0.000 1.100 257 I CA -0.839 60.544 61.300 0.138 0.000 1.043 257 I CB 1.866 39.944 38.000 0.130 0.000 1.239 257 I HN 0.018 nan 8.210 nan 0.000 0.420 258 L N 5.232 126.519 121.223 0.107 0.000 2.287 258 L HA 0.339 4.679 4.340 -0.000 0.000 0.287 258 L C 0.269 177.213 176.870 0.123 0.000 1.022 258 L CA -0.170 54.733 54.840 0.105 0.000 0.814 258 L CB 1.341 43.431 42.059 0.052 0.000 1.217 258 L HN 0.530 nan 8.230 nan 0.000 0.420 259 Q N 2.968 122.903 119.800 0.226 0.000 2.388 259 Q HA 0.188 4.528 4.340 -0.000 0.000 0.302 259 Q C 0.222 176.259 176.000 0.061 0.000 1.149 259 Q CA -0.137 55.782 55.803 0.193 0.000 1.014 259 Q CB 0.425 29.325 28.738 0.269 0.000 1.072 259 Q HN 0.769 nan 8.270 nan 0.000 0.395 260 A N 3.796 126.614 122.820 -0.005 0.000 2.613 260 A HA 0.310 4.630 4.320 -0.000 0.000 0.230 260 A C 1.264 178.821 177.584 -0.044 0.000 1.051 260 A CA 0.719 52.712 52.037 -0.073 0.000 0.754 260 A CB -0.351 18.603 19.000 -0.077 0.000 0.979 260 A HN 1.532 nan 8.150 nan 0.000 0.510 261 G N -0.184 108.565 108.800 -0.085 0.000 2.136 261 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.242 261 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.242 261 G C -0.214 174.730 174.900 0.074 0.000 0.989 261 G CA 0.430 45.531 45.100 0.001 0.000 0.682 261 G HN 1.212 nan 8.290 nan 0.000 0.522 262 L N -0.359 120.928 121.223 0.105 0.000 2.526 262 L HA 0.416 4.756 4.340 -0.000 0.000 0.263 262 L C -2.518 174.558 176.870 0.343 0.000 0.943 262 L CA -2.237 52.725 54.840 0.203 0.000 0.859 262 L CB 2.791 44.943 42.059 0.155 0.000 1.313 262 L HN -0.137 nan 8.230 nan 0.000 0.406 263 P HA 0.157 nan 4.420 nan 0.000 0.269 263 P C -0.968 176.510 177.300 0.298 0.000 1.209 263 P CA -0.246 63.112 63.100 0.430 0.000 0.776 263 P CB 0.804 32.879 31.700 0.624 0.000 0.876 264 A N 3.017 125.904 122.820 0.112 0.000 2.260 264 A HA 0.328 4.648 4.320 -0.000 0.000 0.308 264 A C 0.196 177.704 177.584 -0.128 0.000 1.254 264 A CA -0.591 51.458 52.037 0.019 0.000 0.874 264 A CB -0.236 18.745 19.000 -0.033 0.000 1.153 264 A HN 0.472 nan 8.150 nan 0.000 0.527 265 N N 0.640 119.339 118.700 -0.002 0.000 2.265 265 N HA 0.328 5.068 4.740 -0.000 0.000 0.231 265 N C 0.205 175.616 175.510 -0.165 0.000 1.266 265 N CA 1.185 54.237 53.050 0.002 0.000 0.862 265 N CB 0.569 39.135 38.487 0.131 0.000 1.100 265 N HN 0.909 nan 8.380 nan 0.000 0.439 266 A N -0.406 122.317 122.820 -0.161 0.000 2.567 266 A HA 0.791 5.111 4.320 -0.000 0.000 0.289 266 A C -0.850 176.727 177.584 -0.011 0.000 1.177 266 A CA -0.514 51.410 52.037 -0.188 0.000 0.694 266 A CB 1.672 20.406 19.000 -0.444 0.000 1.292 266 A HN 0.553 nan 8.150 nan 0.000 0.425 267 S N -1.234 114.449 115.700 -0.027 0.000 2.602 267 S HA 0.618 5.088 4.470 -0.000 0.000 0.301 267 S C -1.099 173.487 174.600 -0.023 0.000 1.091 267 S CA 0.419 58.632 58.200 0.022 0.000 0.895 267 S CB 1.335 64.568 63.200 0.055 0.000 1.090 267 S HN 1.805 nan 8.310 nan 0.000 0.449 268 T N 2.510 117.041 114.554 -0.038 0.000 2.821 268 T HA 0.610 4.960 4.350 -0.000 0.000 0.306 268 T C -1.106 173.540 174.700 -0.090 0.000 1.313 268 T CA -0.351 61.713 62.100 -0.060 0.000 1.012 268 T CB 1.313 70.140 68.868 -0.069 0.000 1.298 268 T HN 0.626 nan 8.240 nan 0.000 0.502 269 V N 3.291 123.160 119.914 -0.075 0.000 2.775 269 V HA 0.312 4.432 4.120 -0.000 0.000 0.299 269 V C 0.857 176.885 176.094 -0.110 0.000 1.062 269 V CA -0.499 61.750 62.300 -0.084 0.000 1.063 269 V CB 1.135 32.937 31.823 -0.036 0.000 0.994 269 V HN 0.807 nan 8.190 nan 0.000 0.483 270 V N 2.390 122.218 119.914 -0.144 0.000 2.617 270 V HA 0.548 4.668 4.120 -0.000 0.000 0.304 270 V C 1.207 177.269 176.094 -0.053 0.000 1.040 270 V CA 0.779 63.006 62.300 -0.122 0.000 1.149 270 V CB -0.304 31.468 31.823 -0.085 0.000 0.914 270 V HN 1.522 nan 8.190 nan 0.000 0.487 271 G N 2.592 111.363 108.800 -0.048 0.000 2.391 271 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.204 271 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.204 271 G C 0.646 175.524 174.900 -0.036 0.000 1.012 271 G CA 0.052 45.134 45.100 -0.030 0.000 0.651 271 G HN 1.687 nan 8.290 nan 0.000 0.494 272 G N -0.189 108.583 108.800 -0.047 0.000 2.543 272 G HA2 0.505 4.465 3.960 -0.000 0.000 0.290 272 G HA3 0.505 4.465 3.960 -0.000 0.000 0.290 272 G C -1.034 173.831 174.900 -0.058 0.000 1.310 272 G CA 0.093 45.162 45.100 -0.052 0.000 1.025 272 G HN 0.184 nan 8.290 nan 0.000 0.502 273 D N 0.082 120.441 120.400 -0.069 0.000 2.414 273 D HA 0.291 4.931 4.640 -0.000 0.000 0.232 273 D C -0.104 176.139 176.300 -0.094 0.000 1.070 273 D CA -0.201 53.752 54.000 -0.078 0.000 0.839 273 D CB 2.176 42.919 40.800 -0.096 0.000 1.079 273 D HN 0.144 nan 8.370 nan 0.000 0.521 274 V N 1.836 121.706 119.914 -0.073 0.000 3.083 274 V HA 0.325 4.445 4.120 -0.000 0.000 0.306 274 V C -0.025 176.035 176.094 -0.057 0.000 1.077 274 V CA 0.020 62.276 62.300 -0.073 0.000 1.073 274 V CB 1.858 33.666 31.823 -0.025 0.000 1.081 274 V HN 0.561 nan 8.190 nan 0.000 0.474 275 E N 1.944 122.088 120.200 -0.094 0.000 2.408 275 E HA 0.546 4.896 4.350 -0.000 0.000 0.275 275 E C -2.157 174.371 176.600 -0.121 0.000 0.935 275 E CA -0.604 55.785 56.400 -0.018 0.000 0.775 275 E CB 2.173 31.812 29.700 -0.101 0.000 1.277 275 E HN 0.534 nan 8.360 nan 0.000 0.455 276 F N 0.821 120.681 119.950 -0.151 0.000 2.591 276 F HA 0.511 5.037 4.527 -0.000 0.000 0.309 276 F C -0.800 175.008 175.800 0.014 0.000 1.098 276 F CA -0.603 57.284 58.000 -0.188 0.000 0.937 276 F CB 2.092 40.756 39.000 -0.559 0.000 1.250 276 F HN 0.158 nan 8.300 nan 0.000 0.447 277 V N 1.485 121.590 119.914 0.318 0.000 2.789 277 V HA 0.581 4.701 4.120 -0.000 0.000 0.311 277 V C -1.305 175.069 176.094 0.467 0.000 1.073 277 V CA -0.917 61.610 62.300 0.378 0.000 0.921 277 V CB 2.205 34.153 31.823 0.207 0.000 1.009 277 V HN 0.908 nan 8.190 nan 0.000 0.426 278 c N 4.634 123.466 118.600 0.387 0.000 2.505 278 c HA 0.591 5.161 4.570 -0.000 0.000 0.342 278 c C -0.516 173.601 174.090 0.044 0.000 1.121 278 c CA -0.849 55.590 56.329 0.183 0.000 1.306 278 c CB 0.551 43.027 42.510 -0.057 0.000 1.897 278 c HN 0.983 nan 8.230 nan 0.000 0.446 279 K N 4.458 124.861 120.400 0.005 0.000 2.235 279 K HA 0.767 5.087 4.320 -0.000 0.000 0.266 279 K C -0.953 175.491 176.600 -0.260 0.000 0.980 279 K CA -0.478 55.725 56.287 -0.139 0.000 0.849 279 K CB 1.975 34.413 32.500 -0.102 0.000 1.098 279 K HN 0.485 nan 8.250 nan 0.000 0.445 280 V N 3.423 123.096 119.914 -0.401 0.000 2.680 280 V HA 0.409 4.529 4.120 -0.000 0.000 0.309 280 V C -1.251 174.518 176.094 -0.541 0.000 1.052 280 V CA -0.993 61.108 62.300 -0.332 0.000 0.908 280 V CB 1.183 32.906 31.823 -0.167 0.000 1.001 280 V HN 0.588 nan 8.190 nan 0.000 0.431 281 Y N 1.968 122.278 120.300 0.018 0.000 2.350 281 Y HA 0.739 5.289 4.550 -0.000 0.000 0.338 281 Y C 0.330 176.261 175.900 0.051 0.000 0.961 281 Y CA -0.331 57.789 58.100 0.033 0.000 1.100 281 Y CB 2.176 40.666 38.460 0.051 0.000 1.179 281 Y HN 0.639 nan 8.280 nan 0.000 0.454 282 S N 0.958 116.720 115.700 0.103 0.000 2.570 282 S HA 0.265 4.735 4.470 -0.000 0.000 0.270 282 S C -0.085 174.471 174.600 -0.073 0.000 1.149 282 S CA -0.779 57.419 58.200 -0.003 0.000 0.837 282 S CB 1.125 64.298 63.200 -0.046 0.000 1.124 282 S HN 0.720 nan 8.310 nan 0.000 0.465 283 D N 1.508 121.799 120.400 -0.181 0.000 2.178 283 D HA 0.133 4.773 4.640 -0.000 0.000 0.202 283 D C 0.827 177.067 176.300 -0.100 0.000 0.974 283 D CA 1.174 55.081 54.000 -0.155 0.000 0.841 283 D CB 0.018 40.691 40.800 -0.211 0.000 0.953 283 D HN 0.603 nan 8.370 nan 0.000 0.478 284 A N -0.243 122.512 122.820 -0.108 0.000 2.469 284 A HA 0.549 4.869 4.320 -0.000 0.000 0.299 284 A C -0.047 177.457 177.584 -0.132 0.000 1.098 284 A CA -0.420 51.554 52.037 -0.104 0.000 0.737 284 A CB 0.805 19.743 19.000 -0.104 0.000 1.312 284 A HN 0.045 nan 8.150 nan 0.000 0.414 285 Q N 1.183 120.904 119.800 -0.132 0.000 2.362 285 Q HA 0.394 4.734 4.340 -0.000 0.000 0.305 285 Q C -2.427 173.410 176.000 -0.271 0.000 1.120 285 Q CA -0.363 55.347 55.803 -0.156 0.000 1.011 285 Q CB -1.427 27.238 28.738 -0.122 0.000 1.048 285 Q HN 0.561 nan 8.270 nan 0.000 0.386 286 P HA 0.192 nan 4.420 nan 0.000 0.276 286 P C -0.838 176.318 177.300 -0.240 0.000 1.230 286 P CA -0.403 62.549 63.100 -0.246 0.000 0.776 286 P CB 0.633 32.252 31.700 -0.135 0.000 0.888 287 H N 3.266 122.310 119.070 -0.044 0.000 2.864 287 H HA 0.305 4.861 4.556 -0.000 0.000 0.281 287 H C 0.255 175.541 175.328 -0.070 0.000 1.093 287 H CA 0.211 56.229 56.048 -0.049 0.000 1.453 287 H CB -0.082 29.658 29.762 -0.037 0.000 1.462 287 H HN 0.328 nan 8.280 nan 0.000 0.480 288 I N 3.663 124.235 120.570 0.003 0.000 2.465 288 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 288 I C -0.631 175.407 176.117 -0.132 0.000 1.014 288 I CA -0.829 60.409 61.300 -0.103 0.000 1.093 288 I CB 1.863 39.755 38.000 -0.179 0.000 1.267 288 I HN 0.405 nan 8.210 nan 0.000 0.431 289 Q N 4.527 124.221 119.800 -0.177 0.000 2.315 289 Q HA 0.395 4.735 4.340 -0.000 0.000 0.273 289 Q C -1.795 174.113 176.000 -0.153 0.000 1.053 289 Q CA -0.533 55.192 55.803 -0.129 0.000 0.817 289 Q CB 1.573 30.284 28.738 -0.046 0.000 1.326 289 Q HN 0.424 nan 8.270 nan 0.000 0.423 290 W N 3.070 124.368 121.300 -0.003 0.000 2.287 290 W HA 0.537 5.197 4.660 -0.000 0.000 0.313 290 W C -0.213 176.281 176.519 -0.041 0.000 1.267 290 W CA -0.292 57.049 57.345 -0.006 0.000 1.201 290 W CB 0.721 30.180 29.460 -0.003 0.000 1.196 290 W HN 0.426 nan 8.180 nan 0.000 0.536 291 I N 4.224 124.930 120.570 0.226 0.000 2.448 291 I HA 0.257 4.427 4.170 -0.000 0.000 0.281 291 I C 0.219 176.306 176.117 -0.050 0.000 1.027 291 I CA -0.841 60.489 61.300 0.050 0.000 1.111 291 I CB 0.560 38.556 38.000 -0.007 0.000 1.236 291 I HN 0.371 nan 8.210 nan 0.000 0.452 292 K N 3.418 123.722 120.400 -0.160 0.000 2.205 292 K HA 0.750 5.070 4.320 -0.000 0.000 0.279 292 K C -0.367 176.044 176.600 -0.316 0.000 1.027 292 K CA 0.214 56.255 56.287 -0.410 0.000 0.932 292 K CB 0.382 32.588 32.500 -0.490 0.000 1.032 292 K HN 0.857 nan 8.250 nan 0.000 0.466 311 V N 4.339 124.232 119.914 -0.035 0.000 2.320 311 V HA 0.247 4.367 4.120 -0.000 0.000 0.265 311 V C 1.476 177.575 176.094 0.008 0.000 1.048 311 V CA -0.528 61.766 62.300 -0.010 0.000 0.865 311 V CB 0.525 32.342 31.823 -0.009 0.000 1.043 311 V HN 0.896 nan 8.190 nan 0.000 0.474 312 L N 6.053 127.292 121.223 0.027 0.000 1.886 312 L HA 0.114 4.454 4.340 -0.000 0.000 0.226 312 L C 1.412 178.320 176.870 0.063 0.000 1.091 312 L CA 2.261 57.121 54.840 0.033 0.000 0.799 312 L CB -0.536 41.541 42.059 0.030 0.000 0.889 312 L HN 0.608 nan 8.230 nan 0.000 0.429 313 K N -1.058 119.423 120.400 0.135 0.000 2.210 313 K HA 0.854 5.174 4.320 -0.000 0.000 0.236 313 K C -0.667 176.010 176.600 0.128 0.000 1.016 313 K CA -0.323 56.041 56.287 0.129 0.000 0.913 313 K CB 0.802 33.401 32.500 0.166 0.000 1.141 313 K HN 1.024 nan 8.250 nan 0.000 0.462 314 A N -0.128 122.737 122.820 0.076 0.000 2.511 314 A HA 0.628 4.948 4.320 -0.000 0.000 0.292 314 A C -0.293 177.304 177.584 0.022 0.000 1.045 314 A CA -0.156 51.901 52.037 0.034 0.000 0.870 314 A CB 0.444 19.453 19.000 0.015 0.000 1.361 314 A HN 2.069 nan 8.150 nan 0.000 0.396 315 A N 1.547 124.374 122.820 0.012 0.000 2.553 315 A HA 0.512 4.832 4.320 -0.000 0.000 0.258 315 A C 1.109 178.710 177.584 0.029 0.000 1.069 315 A CA 1.397 53.443 52.037 0.015 0.000 0.767 315 A CB -0.366 18.635 19.000 0.001 0.000 0.997 315 A HN 2.403 nan 8.150 nan 0.000 0.512 316 G N 0.364 109.178 108.800 0.022 0.000 3.554 316 G HA2 0.360 4.320 3.960 -0.000 0.000 0.168 316 G HA3 0.360 4.320 3.960 -0.000 0.000 0.168 316 G C 0.750 175.660 174.900 0.016 0.000 1.271 316 G CA 0.723 45.836 45.100 0.022 0.000 1.339 316 G HN 1.421 nan 8.290 nan 0.000 0.731 317 V N -0.442 119.477 119.914 0.008 0.000 3.048 317 V HA 0.201 4.321 4.120 -0.000 0.000 0.241 317 V C 1.778 177.874 176.094 0.004 0.000 1.129 317 V CA 1.564 63.867 62.300 0.005 0.000 1.128 317 V CB -0.115 31.709 31.823 0.002 0.000 0.849 317 V HN 0.514 nan 8.190 nan 0.000 0.475 318 N N 2.233 120.934 118.700 0.003 0.000 2.353 318 N HA 0.020 4.760 4.740 -0.000 0.000 0.185 318 N C 0.597 176.108 175.510 0.002 0.000 1.098 318 N CA 1.020 54.071 53.050 0.002 0.000 0.872 318 N CB -0.073 38.414 38.487 0.001 0.000 0.970 318 N HN 0.734 nan 8.380 nan 0.000 0.467 319 T N -1.747 112.810 114.554 0.004 0.000 2.890 319 T HA 0.409 4.759 4.350 -0.000 0.000 0.295 319 T C 0.037 174.739 174.700 0.003 0.000 0.993 319 T CA -0.766 61.337 62.100 0.004 0.000 0.979 319 T CB 1.609 70.485 68.868 0.014 0.000 0.967 319 T HN 0.201 nan 8.240 nan 0.000 0.441 320 T N 0.602 115.155 114.554 -0.003 0.000 2.788 320 T HA 0.279 4.629 4.350 -0.000 0.000 0.280 320 T C 0.747 175.441 174.700 -0.010 0.000 0.984 320 T CA -0.393 61.704 62.100 -0.005 0.000 0.972 320 T CB 0.614 69.478 68.868 -0.006 0.000 1.039 320 T HN 0.451 nan 8.240 nan 0.000 0.530 321 D N 0.954 121.344 120.400 -0.017 0.000 2.097 321 D HA -0.062 4.578 4.640 -0.000 0.000 0.195 321 D C 2.523 178.808 176.300 -0.024 0.000 0.989 321 D CA 2.083 56.065 54.000 -0.029 0.000 0.827 321 D CB -0.604 40.171 40.800 -0.041 0.000 0.966 321 D HN 0.798 nan 8.370 nan 0.000 0.456 322 K N 1.507 121.897 120.400 -0.017 0.000 2.209 322 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 322 K C 1.947 178.543 176.600 -0.007 0.000 1.048 322 K CA 1.292 57.574 56.287 -0.008 0.000 0.940 322 K CB -0.724 31.775 32.500 -0.001 0.000 0.729 322 K HN 0.349 nan 8.250 nan 0.000 0.451 323 E N -0.487 119.704 120.200 -0.016 0.000 2.051 323 E HA -0.025 4.325 4.350 -0.000 0.000 0.189 323 E C 2.056 178.647 176.600 -0.016 0.000 0.979 323 E CA 0.865 57.242 56.400 -0.039 0.000 0.803 323 E CB -0.185 29.494 29.700 -0.036 0.000 0.761 323 E HN 0.431 nan 8.360 nan 0.000 0.451 324 I N 2.105 122.687 120.570 0.019 0.000 2.335 324 I HA -0.273 3.897 4.170 -0.000 0.000 0.251 324 I C 2.192 178.397 176.117 0.148 0.000 1.129 324 I CA 1.425 62.771 61.300 0.076 0.000 1.402 324 I CB -0.101 37.901 38.000 0.004 0.000 1.069 324 I HN 0.086 nan 8.210 nan 0.000 0.424 325 E N -0.050 120.196 120.200 0.077 0.000 2.086 325 E HA -0.187 4.163 4.350 -0.000 0.000 0.200 325 E C 0.568 177.322 176.600 0.257 0.000 1.012 325 E CA 1.654 58.119 56.400 0.109 0.000 0.812 325 E CB -0.007 29.722 29.700 0.048 0.000 0.743 325 E HN 0.395 nan 8.360 nan 0.000 0.453 326 V N 0.376 120.394 119.914 0.173 0.000 2.384 326 V HA 0.429 4.549 4.120 -0.000 0.000 0.287 326 V C -0.584 175.485 176.094 -0.042 0.000 1.020 326 V CA -1.014 61.384 62.300 0.164 0.000 0.850 326 V CB 1.500 33.436 31.823 0.189 0.000 0.987 326 V HN 0.099 nan 8.190 nan 0.000 0.436 327 L N 7.125 128.327 121.223 -0.035 0.000 2.264 327 L HA 0.614 4.954 4.340 -0.000 0.000 0.287 327 L C -0.826 175.996 176.870 -0.080 0.000 1.039 327 L CA -0.075 54.549 54.840 -0.360 0.000 0.829 327 L CB 0.284 41.589 42.059 -1.257 0.000 1.211 327 L HN 0.676 nan 8.230 nan 0.000 0.427 328 Y N 5.339 125.559 120.300 -0.134 0.000 2.354 328 Y HA 0.526 5.076 4.550 -0.000 0.000 0.322 328 Y C 0.453 176.280 175.900 -0.122 0.000 1.253 328 Y CA -1.497 56.545 58.100 -0.098 0.000 1.272 328 Y CB 1.030 39.458 38.460 -0.052 0.000 1.255 328 Y HN 0.396 nan 8.280 nan 0.000 0.500 329 I N 2.082 122.697 120.570 0.074 0.000 2.719 329 I HA 0.253 4.423 4.170 -0.000 0.000 0.275 329 I C 0.284 176.399 176.117 -0.004 0.000 1.228 329 I CA -0.572 60.726 61.300 -0.003 0.000 1.035 329 I CB 0.561 38.521 38.000 -0.068 0.000 1.286 329 I HN 0.684 nan 8.210 nan 0.000 0.531 330 R N 2.869 123.376 120.500 0.011 0.000 2.623 330 R HA 0.196 4.536 4.340 -0.000 0.000 0.271 330 R C 0.558 176.849 176.300 -0.015 0.000 1.043 330 R CA 0.064 56.160 56.100 -0.007 0.000 1.083 330 R CB -0.535 29.768 30.300 0.006 0.000 0.974 330 R HN 0.766 nan 8.270 nan 0.000 0.436 331 N N -0.172 118.513 118.700 -0.024 0.000 2.620 331 N HA -0.173 4.567 4.740 -0.000 0.000 0.293 331 N C 0.626 176.120 175.510 -0.027 0.000 1.178 331 N CA 0.693 53.728 53.050 -0.025 0.000 0.750 331 N CB -1.216 37.263 38.487 -0.014 0.000 0.949 331 N HN 0.998 nan 8.380 nan 0.000 0.555 332 V N -0.489 119.399 119.914 -0.042 0.000 3.681 332 V HA 0.592 4.712 4.120 -0.000 0.000 0.298 332 V C 1.092 177.153 176.094 -0.055 0.000 1.097 332 V CA 0.566 62.835 62.300 -0.052 0.000 1.125 332 V CB 1.343 33.118 31.823 -0.080 0.000 1.140 332 V HN 0.651 nan 8.190 nan 0.000 0.476 333 T N -2.728 111.788 114.554 -0.064 0.000 2.769 333 T HA 0.521 4.871 4.350 -0.000 0.000 0.306 333 T C -0.203 174.465 174.700 -0.053 0.000 1.400 333 T CA -0.374 61.708 62.100 -0.030 0.000 1.007 333 T CB 1.050 69.937 68.868 0.031 0.000 1.392 333 T HN 0.394 nan 8.240 nan 0.000 0.500 334 F N 0.916 120.881 119.950 0.025 0.000 2.722 334 F HA 0.216 4.743 4.527 -0.000 0.000 0.298 334 F C 2.668 178.480 175.800 0.021 0.000 1.175 334 F CA 1.464 59.485 58.000 0.034 0.000 1.462 334 F CB -0.420 38.602 39.000 0.037 0.000 1.111 334 F HN 0.921 nan 8.300 nan 0.000 0.592 335 E N -0.356 119.928 120.200 0.140 0.000 2.140 335 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 335 E C 1.651 178.252 176.600 0.001 0.000 0.973 335 E CA 1.209 57.649 56.400 0.066 0.000 0.829 335 E CB -0.640 29.084 29.700 0.040 0.000 0.781 335 E HN 0.268 nan 8.360 nan 0.000 0.466 336 D N 0.577 120.976 120.400 -0.002 0.000 2.309 336 D HA 0.076 4.716 4.640 -0.000 0.000 0.212 336 D C 1.006 177.290 176.300 -0.026 0.000 0.968 336 D CA 0.915 54.911 54.000 -0.007 0.000 0.882 336 D CB -0.430 40.390 40.800 0.034 0.000 0.918 336 D HN 0.516 nan 8.370 nan 0.000 0.503 337 A N 0.276 123.069 122.820 -0.045 0.000 2.524 337 A HA 0.491 4.811 4.320 -0.000 0.000 0.250 337 A C 1.024 178.340 177.584 -0.447 0.000 1.078 337 A CA 0.894 52.850 52.037 -0.135 0.000 0.761 337 A CB 0.121 19.165 19.000 0.073 0.000 1.012 337 A HN 0.296 nan 8.150 nan 0.000 0.500 338 G N 0.888 109.067 108.800 -1.035 0.000 2.351 338 G HA2 0.326 4.286 3.960 -0.000 0.000 0.279 338 G HA3 0.326 4.286 3.960 -0.000 0.000 0.279 338 G C -1.026 173.026 174.900 -1.412 0.000 1.297 338 G CA -0.265 44.037 45.100 -1.329 0.000 0.886 338 G HN 0.840 nan 8.290 nan 0.000 0.493 339 E N 0.368 120.081 120.200 -0.812 0.000 2.046 339 E HA 0.481 4.831 4.350 -0.000 0.000 0.279 339 E C -1.133 175.271 176.600 -0.326 0.000 0.989 339 E CA -0.466 55.700 56.400 -0.390 0.000 0.798 339 E CB 0.396 30.066 29.700 -0.049 0.000 1.086 339 E HN 0.340 nan 8.360 nan 0.000 0.399 340 Y N 2.338 122.495 120.300 -0.237 0.000 2.313 340 Y HA 0.234 4.784 4.550 -0.000 0.000 0.332 340 Y C 0.477 176.427 175.900 0.085 0.000 1.071 340 Y CA -0.247 57.730 58.100 -0.205 0.000 1.169 340 Y CB 1.817 39.888 38.460 -0.647 0.000 1.192 340 Y HN 0.267 nan 8.280 nan 0.000 0.487 341 T N 2.423 117.161 114.554 0.307 0.000 2.863 341 T HA 0.314 4.664 4.350 -0.000 0.000 0.285 341 T C -1.195 173.707 174.700 0.338 0.000 1.009 341 T CA -0.647 61.641 62.100 0.312 0.000 0.989 341 T CB 1.256 70.218 68.868 0.156 0.000 1.004 341 T HN 0.747 nan 8.240 nan 0.000 0.455 342 c N 5.158 123.842 118.600 0.140 0.000 2.264 342 c HA 0.778 5.348 4.570 -0.000 0.000 0.322 342 c C -0.550 173.491 174.090 -0.082 0.000 1.210 342 c CA -0.800 55.324 56.329 -0.341 0.000 1.539 342 c CB -1.687 40.515 42.510 -0.513 0.000 2.167 342 c HN 0.797 nan 8.230 nan 0.000 0.463 343 L N 6.664 127.819 121.223 -0.112 0.000 2.307 343 L HA 0.912 5.252 4.340 -0.000 0.000 0.284 343 L C -0.144 176.697 176.870 -0.049 0.000 1.023 343 L CA -0.059 54.786 54.840 0.009 0.000 0.810 343 L CB 1.366 43.394 42.059 -0.052 0.000 1.231 343 L HN 0.867 nan 8.230 nan 0.000 0.423 344 A N 2.894 125.728 122.820 0.023 0.000 2.475 344 A HA 0.991 5.311 4.320 -0.000 0.000 0.301 344 A C -0.509 177.104 177.584 0.048 0.000 1.059 344 A CA 0.057 52.092 52.037 -0.003 0.000 0.710 344 A CB 1.636 20.612 19.000 -0.040 0.000 1.288 344 A HN 1.206 nan 8.150 nan 0.000 0.408 345 G N 0.245 109.073 108.800 0.047 0.000 2.608 345 G HA2 0.661 4.621 3.960 -0.000 0.000 0.291 345 G HA3 0.661 4.621 3.960 -0.000 0.000 0.291 345 G C -1.594 173.340 174.900 0.058 0.000 1.425 345 G CA -0.205 44.935 45.100 0.068 0.000 0.787 345 G HN 1.581 nan 8.290 nan 0.000 0.484 346 N N -2.586 116.149 118.700 0.058 0.000 2.825 346 N HA 0.382 5.122 4.740 -0.000 0.000 0.253 346 N C 0.990 176.534 175.510 0.056 0.000 1.426 346 N CA -0.009 53.063 53.050 0.037 0.000 0.851 346 N CB 0.985 39.452 38.487 -0.034 0.000 1.470 346 N HN 0.551 nan 8.380 nan 0.000 0.517 347 S N -0.573 115.156 115.700 0.049 0.000 2.434 347 S HA -0.225 4.245 4.470 -0.000 0.000 0.243 347 S C 1.389 176.008 174.600 0.032 0.000 1.045 347 S CA 1.142 59.367 58.200 0.041 0.000 1.019 347 S CB -0.666 62.551 63.200 0.027 0.000 0.811 347 S HN 0.567 nan 8.310 nan 0.000 0.485 348 I N 1.005 121.593 120.570 0.029 0.000 2.731 348 I HA 0.344 4.514 4.170 -0.000 0.000 0.260 348 I C 1.465 177.611 176.117 0.048 0.000 1.138 348 I CA 0.936 62.257 61.300 0.035 0.000 1.461 348 I CB -1.599 36.422 38.000 0.035 0.000 1.128 348 I HN 0.538 nan 8.210 nan 0.000 0.438 349 G N 1.163 109.997 108.800 0.057 0.000 2.428 349 G HA2 0.531 4.491 3.960 -0.000 0.000 0.305 349 G HA3 0.531 4.491 3.960 -0.000 0.000 0.305 349 G C -1.813 173.135 174.900 0.081 0.000 1.260 349 G CA -0.154 44.987 45.100 0.068 0.000 0.853 349 G HN 0.081 nan 8.290 nan 0.000 0.480 350 I N -2.070 118.562 120.570 0.102 0.000 3.006 350 I HA 0.912 5.082 4.170 -0.000 0.000 0.306 350 I C -0.279 175.944 176.117 0.176 0.000 1.250 350 I CA -0.988 60.392 61.300 0.134 0.000 0.996 350 I CB 2.054 40.140 38.000 0.142 0.000 1.261 350 I HN 1.032 nan 8.210 nan 0.000 0.442 351 S N 2.121 117.940 115.700 0.197 0.000 2.651 351 S HA 0.972 5.442 4.470 -0.000 0.000 0.279 351 S C -1.022 173.741 174.600 0.272 0.000 1.148 351 S CA -0.734 57.537 58.200 0.118 0.000 0.837 351 S CB 1.890 65.102 63.200 0.021 0.000 1.138 351 S HN 1.585 nan 8.310 nan 0.000 0.478 352 F N -1.984 117.999 119.950 0.056 0.000 2.704 352 F HA 0.632 5.159 4.527 -0.000 0.000 0.312 352 F C -1.307 174.585 175.800 0.153 0.000 1.108 352 F CA -0.811 57.228 58.000 0.065 0.000 1.005 352 F CB 0.713 39.735 39.000 0.036 0.000 1.277 352 F HN 0.982 nan 8.300 nan 0.000 0.445 353 H N 1.346 120.514 119.070 0.163 0.000 2.717 353 H HA 0.732 5.288 4.556 -0.000 0.000 0.366 353 H C -1.337 174.148 175.328 0.261 0.000 1.132 353 H CA -0.637 55.496 56.048 0.141 0.000 1.180 353 H CB 2.383 32.197 29.762 0.088 0.000 1.678 353 H HN 0.860 nan 8.280 nan 0.000 0.537 354 S N 1.459 116.991 115.700 -0.279 0.000 2.730 354 S HA 0.819 5.289 4.470 -0.000 0.000 0.284 354 S C -0.592 173.946 174.600 -0.103 0.000 1.153 354 S CA -0.444 57.723 58.200 -0.055 0.000 0.995 354 S CB 1.722 64.963 63.200 0.069 0.000 1.058 354 S HN 0.754 nan 8.310 nan 0.000 0.552 355 A N 0.143 123.095 122.820 0.219 0.000 2.566 355 A HA 0.612 4.932 4.320 -0.000 0.000 0.297 355 A C -2.331 175.554 177.584 0.501 0.000 1.059 355 A CA -0.653 51.607 52.037 0.370 0.000 0.691 355 A CB 0.804 20.134 19.000 0.550 0.000 1.282 355 A HN 0.767 nan 8.150 nan 0.000 0.401 356 W N 1.923 123.403 121.300 0.299 0.000 2.475 356 W HA 0.589 5.249 4.660 -0.000 0.000 0.317 356 W C -0.696 176.008 176.519 0.308 0.000 1.046 356 W CA -0.333 57.188 57.345 0.294 0.000 1.215 356 W CB 1.930 31.489 29.460 0.166 0.000 1.335 356 W HN 0.623 nan 8.180 nan 0.000 0.471 357 L N 6.077 127.523 121.223 0.371 0.000 2.262 357 L HA 0.523 4.863 4.340 -0.000 0.000 0.288 357 L C -0.178 176.873 176.870 0.302 0.000 1.035 357 L CA 0.174 55.209 54.840 0.325 0.000 0.820 357 L CB 0.625 42.828 42.059 0.241 0.000 1.204 357 L HN 0.245 nan 8.230 nan 0.000 0.424 358 T N 4.666 119.451 114.554 0.385 0.000 2.767 358 T HA 0.490 4.840 4.350 -0.000 0.000 0.288 358 T C -0.079 174.713 174.700 0.153 0.000 0.963 358 T CA -0.419 61.926 62.100 0.407 0.000 1.019 358 T CB 1.205 70.273 68.868 0.333 0.000 0.923 358 T HN 0.359 nan 8.240 nan 0.000 0.468 359 V N 5.274 125.238 119.914 0.083 0.000 2.465 359 V HA 0.433 4.553 4.120 -0.000 0.000 0.279 359 V C 0.254 176.214 176.094 -0.224 0.000 1.045 359 V CA -0.648 61.520 62.300 -0.220 0.000 0.938 359 V CB 0.840 32.324 31.823 -0.566 0.000 0.986 359 V HN 0.715 nan 8.190 nan 0.000 0.467 360 L N 0.000 121.080 121.223 -0.238 0.000 2.949 360 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 360 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 360 L CB 0.000 42.061 42.059 0.003 0.000 0.961 360 L HN 0.000 nan 8.230 nan 0.000 0.502