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 3nzy_1_C DATA FIRST_RESID 161 DATA SEQUENCE AQPFAHLTIN AASIPSGSHK VTLSSWYHDR GWAKISNMTL SNGKLRVNQD DATA SEQUENCE GFYYLYANIC FRHHETSGSV PTDYLQLMVY VVKTSIKIPS SHNLMKGGST DATA SEQUENCE KNWSGNSEFH FYSINVGGFF KLRAGEEISI QVSNPSLLDP DQDATYFGAF DATA SEQUENCE KVQDI 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 161 A HA 0.000 nan 4.320 nan 0.000 0.244 161 A C 0.000 177.642 177.584 0.097 0.000 1.274 161 A CA 0.000 52.083 52.037 0.076 0.000 0.836 161 A CB 0.000 19.040 19.000 0.067 0.000 0.831 162 Q N 0.827 120.709 119.800 0.136 0.000 2.317 162 Q HA 0.457 4.797 4.340 -0.000 0.000 0.229 162 Q C -2.381 173.708 176.000 0.149 0.000 0.984 162 Q CA -1.734 54.144 55.803 0.126 0.000 0.911 162 Q CB -0.173 28.644 28.738 0.133 0.000 1.217 162 Q HN 0.382 nan 8.270 nan 0.000 0.501 163 P HA 0.014 nan 4.420 nan 0.000 0.266 163 P C -0.862 176.583 177.300 0.242 0.000 1.193 163 P CA 0.375 63.507 63.100 0.054 0.000 0.770 163 P CB 0.212 32.019 31.700 0.178 0.000 0.836 164 F N -0.900 119.169 119.950 0.199 0.000 2.770 164 F HA 0.807 5.334 4.527 -0.000 0.000 0.313 164 F C -2.061 173.825 175.800 0.143 0.000 1.154 164 F CA -1.824 56.318 58.000 0.237 0.000 0.923 164 F CB 0.585 39.738 39.000 0.255 0.000 1.301 164 F HN 0.486 nan 8.300 nan 0.000 0.449 165 A N 1.196 124.392 122.820 0.628 0.000 2.540 165 A HA 0.646 4.966 4.320 -0.000 0.000 0.297 165 A C -2.462 175.294 177.584 0.287 0.000 1.056 165 A CA -0.516 51.724 52.037 0.338 0.000 0.700 165 A CB 1.070 20.047 19.000 -0.038 0.000 1.280 165 A HN 1.305 nan 8.150 nan 0.000 0.398 166 H N 2.046 121.209 119.070 0.154 0.000 2.970 166 H HA 0.646 5.202 4.556 -0.000 0.000 0.315 166 H C -1.483 173.865 175.328 0.033 0.000 0.992 166 H CA -0.392 55.700 56.048 0.074 0.000 1.363 166 H CB 0.638 30.497 29.762 0.161 0.000 1.532 166 H HN 0.559 nan 8.280 nan 0.000 0.514 167 L N 4.633 125.611 121.223 -0.409 0.000 2.295 167 L HA 0.496 4.836 4.340 -0.000 0.000 0.285 167 L C 0.385 177.261 176.870 0.010 0.000 1.035 167 L CA -0.812 53.888 54.840 -0.234 0.000 0.806 167 L CB 1.694 43.420 42.059 -0.555 0.000 1.214 167 L HN 0.662 nan 8.230 nan 0.000 0.426 168 T N -0.259 114.470 114.554 0.293 0.000 2.940 168 T HA 0.601 4.951 4.350 -0.000 0.000 0.288 168 T C -0.336 174.616 174.700 0.420 0.000 1.033 168 T CA -0.758 61.596 62.100 0.423 0.000 1.033 168 T CB 2.170 71.262 68.868 0.373 0.000 1.079 168 T HN 0.337 nan 8.240 nan 0.000 0.496 169 I N 1.739 122.434 120.570 0.208 0.000 2.638 169 I HA 0.266 4.436 4.170 -0.000 0.000 0.286 169 I C 0.490 176.259 176.117 -0.580 0.000 1.088 169 I CA -0.417 60.714 61.300 -0.282 0.000 1.397 169 I CB 0.569 38.331 38.000 -0.397 0.000 1.414 169 I HN 0.879 nan 8.210 nan 0.000 0.566 170 N N 5.492 123.761 118.700 -0.718 0.000 2.448 170 N HA 0.221 4.961 4.740 -0.000 0.000 0.250 170 N C 1.164 176.400 175.510 -0.457 0.000 1.136 170 N CA 0.416 52.925 53.050 -0.902 0.000 0.953 170 N CB 0.690 38.882 38.487 -0.492 0.000 1.251 170 N HN 0.855 nan 8.380 nan 0.000 0.502 171 A N 3.691 126.305 122.820 -0.343 0.000 1.940 171 A HA -0.256 4.064 4.320 -0.000 0.000 0.221 171 A C 1.979 179.517 177.584 -0.078 0.000 1.190 171 A CA 2.120 54.085 52.037 -0.119 0.000 0.647 171 A CB -0.784 18.225 19.000 0.014 0.000 0.821 171 A HN 0.742 nan 8.150 nan 0.000 0.457 172 A N -1.456 121.342 122.820 -0.035 0.000 2.278 172 A HA 0.410 4.730 4.320 -0.000 0.000 0.212 172 A C 0.992 178.552 177.584 -0.040 0.000 1.213 172 A CA 0.884 52.914 52.037 -0.011 0.000 0.840 172 A CB -0.116 18.903 19.000 0.031 0.000 0.866 172 A HN 0.422 nan 8.150 nan 0.000 0.489 173 S N 0.325 115.969 115.700 -0.093 0.000 2.694 173 S HA 0.342 4.812 4.470 -0.000 0.000 0.232 173 S C -0.240 174.278 174.600 -0.136 0.000 1.017 173 S CA -0.453 57.692 58.200 -0.091 0.000 1.139 173 S CB -0.149 63.005 63.200 -0.076 0.000 1.247 173 S HN 0.401 nan 8.310 nan 0.000 0.452 174 I N 3.209 123.699 120.570 -0.134 0.000 2.471 174 I HA 0.227 4.397 4.170 -0.000 0.000 0.286 174 I C -2.055 174.008 176.117 -0.091 0.000 1.079 174 I CA -1.961 59.251 61.300 -0.147 0.000 1.398 174 I CB 0.294 38.218 38.000 -0.128 0.000 1.403 174 I HN 0.090 nan 8.210 nan 0.000 0.530 175 P HA 0.013 nan 4.420 nan 0.000 0.270 175 P C 0.507 177.792 177.300 -0.024 0.000 1.223 175 P CA -0.249 62.824 63.100 -0.044 0.000 0.785 175 P CB 0.598 32.276 31.700 -0.036 0.000 0.923 176 S N -0.412 115.282 115.700 -0.010 0.000 2.503 176 S HA 0.138 4.608 4.470 -0.000 0.000 0.215 176 S C 1.312 175.912 174.600 -0.001 0.000 1.003 176 S CA 0.298 58.497 58.200 -0.001 0.000 0.910 176 S CB -0.910 62.292 63.200 0.005 0.000 0.790 176 S HN 0.551 nan 8.310 nan 0.000 0.514 177 G N 1.480 110.279 108.800 -0.003 0.000 2.394 177 G HA2 0.288 4.248 3.960 -0.000 0.000 0.256 177 G HA3 0.288 4.248 3.960 -0.000 0.000 0.256 177 G C 0.575 175.426 174.900 -0.081 0.000 1.504 177 G CA 0.488 45.567 45.100 -0.034 0.000 1.051 177 G HN 0.964 nan 8.290 nan 0.000 0.550 178 S N -1.731 113.839 115.700 -0.218 0.000 3.053 178 S HA 0.235 4.705 4.470 -0.000 0.000 0.255 178 S C 0.043 174.458 174.600 -0.310 0.000 0.976 178 S CA -0.446 57.621 58.200 -0.221 0.000 1.159 178 S CB -0.216 62.863 63.200 -0.201 0.000 1.110 178 S HN 0.557 nan 8.310 nan 0.000 0.633 179 H N 1.644 120.718 119.070 0.005 0.000 2.508 179 H HA 0.387 4.943 4.556 -0.000 0.000 0.358 179 H C 0.116 175.448 175.328 0.007 0.000 1.212 179 H CA -0.400 55.648 56.048 0.001 0.000 1.356 179 H CB 0.641 30.398 29.762 -0.008 0.000 1.525 179 H HN 0.307 nan 8.280 nan 0.000 0.578 180 K N 1.503 121.990 120.400 0.145 0.000 2.451 180 K HA 0.226 4.546 4.320 -0.000 0.000 0.280 180 K C -0.433 176.202 176.600 0.057 0.000 1.020 180 K CA -0.164 56.173 56.287 0.083 0.000 1.008 180 K CB 0.161 32.685 32.500 0.040 0.000 0.917 180 K HN 0.436 nan 8.250 nan 0.000 0.478 181 V N 0.190 120.131 119.914 0.045 0.000 3.130 181 V HA 0.439 4.558 4.120 -0.000 0.000 0.310 181 V C -0.491 175.609 176.094 0.010 0.000 1.158 181 V CA -1.004 61.307 62.300 0.017 0.000 1.029 181 V CB 1.807 33.639 31.823 0.014 0.000 1.057 181 V HN 0.682 nan 8.190 nan 0.000 0.436 182 T N 3.622 118.174 114.554 -0.005 0.000 2.761 182 T HA 0.498 4.847 4.350 -0.000 0.000 0.296 182 T C 0.048 174.753 174.700 0.009 0.000 0.934 182 T CA -0.031 62.071 62.100 0.003 0.000 1.091 182 T CB 0.180 69.044 68.868 -0.007 0.000 0.896 182 T HN 0.580 nan 8.240 nan 0.000 0.515 183 L N 3.616 124.855 121.223 0.026 0.000 2.462 183 L HA 0.178 4.518 4.340 -0.000 0.000 0.272 183 L C 1.284 178.163 176.870 0.016 0.000 1.166 183 L CA -0.152 54.651 54.840 -0.062 0.000 0.880 183 L CB 0.679 42.627 42.059 -0.186 0.000 1.142 183 L HN 0.764 nan 8.230 nan 0.000 0.473 184 S N -0.230 115.428 115.700 -0.071 0.000 2.651 184 S HA 0.332 4.802 4.470 -0.000 0.000 0.246 184 S C -0.033 174.576 174.600 0.015 0.000 1.039 184 S CA -0.536 57.682 58.200 0.030 0.000 1.013 184 S CB 0.301 63.512 63.200 0.017 0.000 0.861 184 S HN 0.498 nan 8.310 nan 0.000 0.485 185 S N 0.683 116.291 115.700 -0.154 0.000 2.592 185 S HA 0.581 5.051 4.470 -0.000 0.000 0.275 185 S C -1.665 172.770 174.600 -0.274 0.000 1.169 185 S CA -0.780 57.367 58.200 -0.088 0.000 0.958 185 S CB 0.618 63.748 63.200 -0.116 0.000 1.095 185 S HN 0.573 nan 8.310 nan 0.000 0.471 186 W N 1.145 122.463 121.300 0.029 0.000 3.033 186 W HA 0.566 5.226 4.660 -0.000 0.000 0.336 186 W C -0.802 175.754 176.519 0.060 0.000 1.173 186 W CA -0.913 56.432 57.345 -0.000 0.000 1.185 186 W CB 0.808 30.358 29.460 0.150 0.000 1.425 186 W HN 0.608 nan 8.180 nan 0.000 0.536 187 Y N 2.198 122.660 120.300 0.271 0.000 2.326 187 Y HA 0.088 4.638 4.550 -0.000 0.000 0.333 187 Y C 1.700 177.671 175.900 0.117 0.000 1.240 187 Y CA -0.102 58.057 58.100 0.099 0.000 1.365 187 Y CB 0.855 39.346 38.460 0.052 0.000 1.289 187 Y HN 0.507 nan 8.280 nan 0.000 0.548 188 H N -0.133 119.101 119.070 0.275 0.000 2.885 188 H HA 0.230 4.786 4.556 -0.000 0.000 0.254 188 H C -0.899 174.511 175.328 0.138 0.000 1.185 188 H CA 0.247 56.396 56.048 0.169 0.000 1.029 188 H CB 0.109 29.937 29.762 0.111 0.000 1.743 188 H HN 0.888 nan 8.280 nan 0.000 0.632 189 D N 0.001 120.368 120.400 -0.056 0.000 2.475 189 D HA 0.097 4.737 4.640 -0.000 0.000 0.306 189 D C 0.498 176.729 176.300 -0.117 0.000 1.304 189 D CA -0.370 53.544 54.000 -0.142 0.000 0.862 189 D CB 0.630 41.122 40.800 -0.515 0.000 1.306 189 D HN 0.389 nan 8.370 nan 0.000 0.494 190 R N -0.734 119.704 120.500 -0.103 0.000 2.712 190 R HA 0.588 4.928 4.340 -0.000 0.000 0.272 190 R C 0.638 176.843 176.300 -0.158 0.000 1.032 190 R CA -0.645 55.357 56.100 -0.164 0.000 0.874 190 R CB 0.366 30.475 30.300 -0.320 0.000 1.256 190 R HN 0.079 nan 8.270 nan 0.000 0.468 191 G N 1.184 109.829 108.800 -0.258 0.000 2.661 191 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.327 191 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.327 191 G C 0.098 174.854 174.900 -0.239 0.000 1.320 191 G CA 0.847 45.646 45.100 -0.501 0.000 0.997 191 G HN 0.826 nan 8.290 nan 0.000 0.543 192 W N 1.889 123.267 121.300 0.131 0.000 3.180 192 W HA 0.615 5.275 4.660 -0.000 0.000 0.254 192 W C 1.541 178.219 176.519 0.266 0.000 1.318 192 W CA -0.369 57.071 57.345 0.158 0.000 1.608 192 W CB -0.106 29.460 29.460 0.176 0.000 1.124 192 W HN 0.687 nan 8.180 nan 0.000 0.694 193 A N 2.768 125.811 122.820 0.371 0.000 2.340 193 A HA 0.611 4.930 4.320 -0.000 0.000 0.268 193 A C 0.282 178.049 177.584 0.305 0.000 1.100 193 A CA -0.271 51.978 52.037 0.353 0.000 0.803 193 A CB 0.362 19.535 19.000 0.289 0.000 1.043 193 A HN 0.294 nan 8.150 nan 0.000 0.488 194 K N 1.988 122.593 120.400 0.342 0.000 2.575 194 K HA 0.520 4.840 4.320 -0.000 0.000 0.271 194 K C -2.022 174.833 176.600 0.425 0.000 1.013 194 K CA -0.404 56.120 56.287 0.396 0.000 0.939 194 K CB 0.658 33.399 32.500 0.401 0.000 1.328 194 K HN 0.621 nan 8.250 nan 0.000 0.450 195 I N 1.234 121.960 120.570 0.259 0.000 3.002 195 I HA 0.594 4.764 4.170 -0.000 0.000 0.310 195 I C -1.405 174.543 176.117 -0.281 0.000 1.087 195 I CA -0.635 60.677 61.300 0.019 0.000 1.017 195 I CB 2.420 40.412 38.000 -0.013 0.000 1.226 195 I HN 0.838 nan 8.210 nan 0.000 0.443 196 S N 5.742 121.095 115.700 -0.579 0.000 2.392 196 S HA 0.233 4.702 4.470 -0.000 0.000 0.246 196 S C -0.227 174.096 174.600 -0.461 0.000 0.999 196 S CA -0.298 57.517 58.200 -0.642 0.000 1.059 196 S CB 0.110 62.523 63.200 -1.311 0.000 1.194 196 S HN 0.963 nan 8.310 nan 0.000 0.421 197 N N 3.247 121.802 118.700 -0.243 0.000 2.829 197 N HA -0.167 4.573 4.740 -0.000 0.000 0.250 197 N C -0.874 174.567 175.510 -0.114 0.000 1.090 197 N CA 1.345 54.307 53.050 -0.148 0.000 0.781 197 N CB -1.300 37.110 38.487 -0.129 0.000 1.124 197 N HN 0.738 nan 8.380 nan 0.000 0.559 198 M N 0.552 120.067 119.600 -0.141 0.000 2.572 198 M HA 0.354 4.834 4.480 -0.000 0.000 0.299 198 M C -0.058 176.170 176.300 -0.120 0.000 1.205 198 M CA -0.541 54.693 55.300 -0.111 0.000 0.876 198 M CB 2.276 34.805 32.600 -0.118 0.000 1.728 198 M HN 0.190 nan 8.290 nan 0.000 0.458 199 T N 0.192 114.684 114.554 -0.104 0.000 2.912 199 T HA 0.735 5.085 4.350 -0.000 0.000 0.288 199 T C -1.101 173.545 174.700 -0.090 0.000 1.030 199 T CA -0.864 61.172 62.100 -0.106 0.000 1.020 199 T CB 1.928 70.744 68.868 -0.087 0.000 1.056 199 T HN 0.481 nan 8.240 nan 0.000 0.480 200 L N 1.961 123.127 121.223 -0.096 0.000 2.319 200 L HA 0.716 5.055 4.340 -0.000 0.000 0.281 200 L C -0.336 176.538 176.870 0.006 0.000 1.005 200 L CA -0.192 54.630 54.840 -0.030 0.000 0.828 200 L CB 1.588 43.649 42.059 0.003 0.000 1.227 200 L HN 0.864 nan 8.230 nan 0.000 0.415 201 S N 4.836 120.558 115.700 0.037 0.000 2.733 201 S HA 0.472 4.942 4.470 -0.000 0.000 0.307 201 S C -0.295 174.356 174.600 0.085 0.000 1.127 201 S CA -0.488 57.741 58.200 0.049 0.000 1.097 201 S CB -0.200 63.011 63.200 0.020 0.000 1.003 201 S HN 0.816 nan 8.310 nan 0.000 0.477 202 N N 3.657 122.426 118.700 0.114 0.000 2.642 202 N HA -0.207 4.533 4.740 -0.000 0.000 0.269 202 N C 0.919 176.534 175.510 0.175 0.000 1.073 202 N CA 0.663 53.788 53.050 0.125 0.000 0.748 202 N CB -1.023 37.510 38.487 0.076 0.000 0.894 202 N HN 1.220 nan 8.380 nan 0.000 0.548 203 G N -0.417 108.570 108.800 0.311 0.000 2.322 203 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.264 203 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.264 203 G C 0.109 175.157 174.900 0.248 0.000 0.992 203 G CA 1.230 46.591 45.100 0.434 0.000 0.624 203 G HN 0.529 nan 8.290 nan 0.000 0.543 204 K N -0.064 120.420 120.400 0.140 0.000 2.205 204 K HA 0.634 4.954 4.320 -0.000 0.000 0.279 204 K C -0.345 176.290 176.600 0.058 0.000 1.027 204 K CA -0.792 55.541 56.287 0.077 0.000 0.932 204 K CB 1.881 34.401 32.500 0.032 0.000 1.032 204 K HN 0.177 nan 8.250 nan 0.000 0.466 205 L N 3.503 124.748 121.223 0.037 0.000 2.301 205 L HA 0.318 4.658 4.340 -0.000 0.000 0.278 205 L C -0.568 176.258 176.870 -0.073 0.000 1.022 205 L CA -0.379 54.447 54.840 -0.024 0.000 0.854 205 L CB 0.695 42.736 42.059 -0.030 0.000 1.226 205 L HN 0.483 nan 8.230 nan 0.000 0.429 206 R N 3.425 123.879 120.500 -0.077 0.000 2.298 206 R HA 0.457 4.797 4.340 -0.000 0.000 0.310 206 R C -0.927 175.301 176.300 -0.121 0.000 1.068 206 R CA -0.432 55.615 56.100 -0.087 0.000 0.957 206 R CB 0.871 31.133 30.300 -0.064 0.000 1.003 206 R HN 0.555 nan 8.270 nan 0.000 0.454 207 V N 5.732 125.556 119.914 -0.151 0.000 2.479 207 V HA -0.007 4.113 4.120 -0.000 0.000 0.281 207 V C 0.533 176.582 176.094 -0.076 0.000 1.031 207 V CA 0.129 62.325 62.300 -0.173 0.000 1.038 207 V CB 1.069 32.755 31.823 -0.230 0.000 0.981 207 V HN 0.847 nan 8.190 nan 0.000 0.478 208 N N 3.638 122.318 118.700 -0.034 0.000 2.336 208 N HA 0.048 4.788 4.740 -0.000 0.000 0.189 208 N C 0.349 175.869 175.510 0.017 0.000 1.113 208 N CA 0.331 53.373 53.050 -0.013 0.000 0.858 208 N CB 0.378 38.852 38.487 -0.020 0.000 0.970 208 N HN 0.826 nan 8.380 nan 0.000 0.471 209 Q N 1.156 120.992 119.800 0.059 0.000 2.605 209 Q HA 0.096 4.436 4.340 -0.000 0.000 0.228 209 Q C -1.782 174.291 176.000 0.122 0.000 0.805 209 Q CA -0.535 55.313 55.803 0.076 0.000 0.894 209 Q CB 0.602 29.385 28.738 0.076 0.000 1.469 209 Q HN -0.067 nan 8.270 nan 0.000 0.445 210 D N 1.673 122.112 120.400 0.065 0.000 2.770 210 D HA 0.276 4.916 4.640 -0.000 0.000 0.211 210 D C 0.554 176.886 176.300 0.053 0.000 1.177 210 D CA 2.450 56.477 54.000 0.045 0.000 0.839 210 D CB 0.402 41.199 40.800 -0.005 0.000 1.210 210 D HN 0.864 nan 8.370 nan 0.000 0.530 211 G N -0.748 108.041 108.800 -0.017 0.000 2.350 211 G HA2 0.298 4.258 3.960 -0.000 0.000 0.304 211 G HA3 0.298 4.258 3.960 -0.000 0.000 0.304 211 G C -1.639 173.132 174.900 -0.214 0.000 1.421 211 G CA -1.170 43.867 45.100 -0.105 0.000 0.934 211 G HN 0.226 nan 8.290 nan 0.000 0.632 212 F N 0.553 120.426 119.950 -0.127 0.000 2.405 212 F HA 0.683 5.210 4.527 -0.000 0.000 0.355 212 F C -0.054 175.506 175.800 -0.399 0.000 1.121 212 F CA -0.234 57.582 58.000 -0.307 0.000 1.112 212 F CB 1.475 40.231 39.000 -0.408 0.000 1.126 212 F HN 0.383 nan 8.300 nan 0.000 0.481 213 Y N 1.976 122.123 120.300 -0.254 0.000 2.425 213 Y HA 0.303 4.853 4.550 -0.000 0.000 0.344 213 Y C -0.813 175.005 175.900 -0.137 0.000 0.969 213 Y CA -1.216 56.805 58.100 -0.132 0.000 1.052 213 Y CB 1.444 39.859 38.460 -0.075 0.000 1.215 213 Y HN 0.428 nan 8.280 nan 0.000 0.451 214 Y N 4.582 124.781 120.300 -0.169 0.000 2.436 214 Y HA 0.423 4.973 4.550 -0.000 0.000 0.343 214 Y C -0.873 174.988 175.900 -0.065 0.000 1.008 214 Y CA -0.672 57.337 58.100 -0.152 0.000 1.241 214 Y CB 0.153 38.313 38.460 -0.500 0.000 1.153 214 Y HN 0.435 nan 8.280 nan 0.000 0.521 215 L N 8.183 129.262 121.223 -0.240 0.000 2.322 215 L HA 0.438 4.778 4.340 -0.000 0.000 0.279 215 L C -0.993 175.687 176.870 -0.318 0.000 1.036 215 L CA -1.075 53.626 54.840 -0.232 0.000 0.807 215 L CB 0.903 42.887 42.059 -0.125 0.000 1.226 215 L HN 0.662 nan 8.230 nan 0.000 0.433 216 Y N 1.109 121.328 120.300 -0.135 0.000 2.597 216 Y HA 0.903 5.453 4.550 -0.000 0.000 0.340 216 Y C -1.045 174.950 175.900 0.158 0.000 1.097 216 Y CA -1.314 56.783 58.100 -0.004 0.000 1.037 216 Y CB 1.778 40.319 38.460 0.135 0.000 1.305 216 Y HN 0.590 nan 8.280 nan 0.000 0.463 217 A N 2.168 125.197 122.820 0.349 0.000 2.547 217 A HA 0.647 4.967 4.320 -0.000 0.000 0.297 217 A C -2.101 175.534 177.584 0.086 0.000 1.056 217 A CA -0.777 51.389 52.037 0.215 0.000 0.688 217 A CB 1.694 20.724 19.000 0.049 0.000 1.282 217 A HN 0.795 nan 8.150 nan 0.000 0.400 218 N N 1.313 119.890 118.700 -0.205 0.000 2.442 218 N HA 0.606 5.346 4.740 -0.000 0.000 0.274 218 N C -1.250 174.054 175.510 -0.343 0.000 1.002 218 N CA -0.347 52.472 53.050 -0.385 0.000 0.910 218 N CB 0.847 38.816 38.487 -0.863 0.000 1.244 218 N HN 0.462 nan 8.380 nan 0.000 0.492 219 I N 2.654 123.079 120.570 -0.242 0.000 2.378 219 I HA 0.359 4.529 4.170 -0.000 0.000 0.291 219 I C -0.202 175.661 176.117 -0.424 0.000 0.992 219 I CA -0.794 60.310 61.300 -0.326 0.000 1.154 219 I CB 0.837 38.639 38.000 -0.330 0.000 1.315 219 I HN 0.450 nan 8.210 nan 0.000 0.448 220 C N 6.747 125.786 119.300 -0.436 0.000 2.303 220 C HA 0.607 5.067 4.460 -0.000 0.000 0.326 220 C C -0.013 174.629 174.990 -0.580 0.000 1.285 220 C CA -0.426 58.337 59.018 -0.425 0.000 1.675 220 C CB 0.053 27.728 27.740 -0.108 0.000 2.289 220 C HN 0.503 nan 8.230 nan 0.000 0.512 221 F N 3.243 123.030 119.950 -0.272 0.000 2.480 221 F HA 0.750 5.277 4.527 -0.000 0.000 0.329 221 F C 0.458 176.262 175.800 0.006 0.000 1.091 221 F CA -0.609 57.378 58.000 -0.022 0.000 0.972 221 F CB 1.279 40.339 39.000 0.100 0.000 1.150 221 F HN 0.564 nan 8.300 nan 0.000 0.467 222 R N 0.569 121.299 120.500 0.383 0.000 2.668 222 R HA 0.684 5.024 4.340 -0.000 0.000 0.272 222 R C -2.178 174.268 176.300 0.243 0.000 1.019 222 R CA -1.069 55.164 56.100 0.222 0.000 0.894 222 R CB 1.548 32.096 30.300 0.414 0.000 1.228 222 R HN 0.744 nan 8.270 nan 0.000 0.460 223 H N 0.530 119.466 119.070 -0.222 0.000 2.865 223 H HA 0.410 4.966 4.556 -0.000 0.000 0.362 223 H C -1.607 173.766 175.328 0.076 0.000 1.114 223 H CA -0.695 55.369 56.048 0.026 0.000 1.208 223 H CB 1.552 31.351 29.762 0.062 0.000 1.727 223 H HN 0.695 nan 8.280 nan 0.000 0.534 224 H N 3.852 122.790 119.070 -0.221 0.000 2.524 224 H HA 0.107 4.663 4.556 -0.000 0.000 0.353 224 H C 0.718 175.944 175.328 -0.171 0.000 1.136 224 H CA -0.020 56.042 56.048 0.023 0.000 1.193 224 H CB 1.747 31.581 29.762 0.120 0.000 1.558 224 H HN 1.004 nan 8.280 nan 0.000 0.515 225 E N 1.489 121.590 120.200 -0.165 0.000 2.160 225 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 225 E C 1.024 177.686 176.600 0.103 0.000 0.991 225 E CA 1.684 58.103 56.400 0.032 0.000 0.810 225 E CB -0.161 29.520 29.700 -0.033 0.000 0.742 225 E HN 0.637 nan 8.360 nan 0.000 0.466 226 T N -1.974 112.732 114.554 0.254 0.000 3.139 226 T HA 0.033 4.383 4.350 -0.000 0.000 0.267 226 T C 1.679 176.439 174.700 0.100 0.000 1.164 226 T CA 0.939 63.145 62.100 0.178 0.000 1.075 226 T CB -0.029 68.941 68.868 0.169 0.000 0.904 226 T HN 0.022 nan 8.240 nan 0.000 0.540 227 S N 0.265 115.995 115.700 0.050 0.000 2.548 227 S HA 0.550 5.020 4.470 -0.000 0.000 0.215 227 S C 0.924 175.577 174.600 0.087 0.000 0.976 227 S CA 0.237 58.442 58.200 0.009 0.000 0.908 227 S CB -0.038 63.062 63.200 -0.166 0.000 0.781 227 S HN 1.137 nan 8.310 nan 0.000 0.519 228 G N 0.793 109.676 108.800 0.139 0.000 2.362 228 G HA2 0.127 4.086 3.960 -0.000 0.000 0.656 228 G HA3 0.127 4.086 3.960 -0.000 0.000 0.656 228 G C -0.659 174.391 174.900 0.250 0.000 1.376 228 G CA -0.502 44.699 45.100 0.168 0.000 0.971 228 G HN 0.429 nan 8.290 nan 0.000 0.636 229 S N -1.700 114.095 115.700 0.159 0.000 2.745 229 S HA 0.785 5.255 4.470 -0.000 0.000 0.292 229 S C -0.143 174.481 174.600 0.039 0.000 1.133 229 S CA -0.334 57.942 58.200 0.127 0.000 0.998 229 S CB 2.082 65.322 63.200 0.067 0.000 1.087 229 S HN 1.959 nan 8.310 nan 0.000 0.551 230 V N 3.196 123.065 119.914 -0.074 0.000 2.334 230 V HA 0.373 4.493 4.120 -0.000 0.000 0.267 230 V C -2.235 173.809 176.094 -0.084 0.000 1.040 230 V CA -2.284 59.918 62.300 -0.163 0.000 0.866 230 V CB 0.443 32.071 31.823 -0.325 0.000 1.019 230 V HN 0.878 nan 8.190 nan 0.000 0.468 231 P HA -0.070 nan 4.420 nan 0.000 0.259 231 P C 0.118 177.390 177.300 -0.047 0.000 1.155 231 P CA 0.519 63.596 63.100 -0.037 0.000 0.759 231 P CB 0.084 31.764 31.700 -0.033 0.000 0.753 232 T N 3.177 117.713 114.554 -0.030 0.000 2.829 232 T HA 0.170 4.520 4.350 -0.000 0.000 0.293 232 T C -0.174 174.512 174.700 -0.025 0.000 0.970 232 T CA 0.883 62.965 62.100 -0.030 0.000 1.168 232 T CB -0.581 68.278 68.868 -0.017 0.000 0.911 232 T HN 0.588 nan 8.240 nan 0.000 0.535 233 D N 2.689 123.067 120.400 -0.036 0.000 3.064 233 D HA -0.003 4.637 4.640 -0.000 0.000 0.288 233 D C -1.844 174.430 176.300 -0.043 0.000 1.140 233 D CA -0.604 53.385 54.000 -0.017 0.000 0.725 233 D CB 0.243 41.026 40.800 -0.028 0.000 1.295 233 D HN 0.427 nan 8.370 nan 0.000 0.448 234 Y N 1.972 122.207 120.300 -0.109 0.000 2.584 234 Y HA 0.469 5.019 4.550 -0.000 0.000 0.351 234 Y C -0.535 175.260 175.900 -0.175 0.000 1.030 234 Y CA 0.096 58.121 58.100 -0.126 0.000 1.332 234 Y CB 0.157 38.560 38.460 -0.095 0.000 1.148 234 Y HN 0.284 nan 8.280 nan 0.000 0.528 235 L N 7.360 128.058 121.223 -0.875 0.000 2.316 235 L HA 0.400 4.740 4.340 -0.000 0.000 0.280 235 L C -0.978 175.360 176.870 -0.885 0.000 1.006 235 L CA -0.421 53.963 54.840 -0.760 0.000 0.836 235 L CB 1.312 42.966 42.059 -0.675 0.000 1.221 235 L HN 0.585 nan 8.230 nan 0.000 0.418 236 Q N 5.258 124.630 119.800 -0.712 0.000 2.363 236 Q HA 0.409 4.749 4.340 -0.000 0.000 0.265 236 Q C -1.098 174.594 176.000 -0.512 0.000 1.032 236 Q CA -0.563 54.912 55.803 -0.545 0.000 0.746 236 Q CB 1.831 30.384 28.738 -0.308 0.000 1.237 236 Q HN 0.606 nan 8.270 nan 0.000 0.475 237 L N 4.422 125.243 121.223 -0.671 0.000 2.312 237 L HA 0.330 4.670 4.340 -0.000 0.000 0.287 237 L C -0.420 176.223 176.870 -0.379 0.000 1.091 237 L CA -0.086 54.237 54.840 -0.861 0.000 0.846 237 L CB 0.148 41.496 42.059 -1.185 0.000 1.219 237 L HN 0.440 nan 8.230 nan 0.000 0.439 238 M N 3.406 122.886 119.600 -0.199 0.000 2.528 238 M HA 0.495 4.975 4.480 -0.000 0.000 0.321 238 M C -0.637 175.673 176.300 0.017 0.000 1.153 238 M CA -0.828 54.412 55.300 -0.101 0.000 0.951 238 M CB 2.365 34.916 32.600 -0.082 0.000 1.705 238 M HN 0.178 nan 8.290 nan 0.000 0.451 239 V N 4.232 124.037 119.914 -0.182 0.000 2.577 239 V HA 0.609 4.728 4.120 -0.000 0.000 0.303 239 V C -2.010 173.826 176.094 -0.431 0.000 1.042 239 V CA -0.403 61.823 62.300 -0.124 0.000 0.872 239 V CB 1.774 33.580 31.823 -0.028 0.000 0.998 239 V HN 0.715 nan 8.190 nan 0.000 0.423 240 Y N 4.775 125.072 120.300 -0.004 0.000 2.335 240 Y HA 0.607 5.157 4.550 -0.000 0.000 0.338 240 Y C 0.160 176.005 175.900 -0.092 0.000 0.977 240 Y CA -1.095 56.983 58.100 -0.038 0.000 1.114 240 Y CB 1.891 40.328 38.460 -0.038 0.000 1.182 240 Y HN 0.385 nan 8.280 nan 0.000 0.463 241 V N 5.246 125.165 119.914 0.008 0.000 2.368 241 V HA 0.333 4.453 4.120 -0.000 0.000 0.266 241 V C -0.099 175.928 176.094 -0.112 0.000 1.045 241 V CA -0.572 61.664 62.300 -0.108 0.000 0.899 241 V CB 0.699 32.430 31.823 -0.153 0.000 1.006 241 V HN 0.581 nan 8.190 nan 0.000 0.470 242 V N 5.300 125.139 119.914 -0.125 0.000 2.628 242 V HA 0.481 4.601 4.120 -0.000 0.000 0.306 242 V C -0.032 175.985 176.094 -0.128 0.000 1.045 242 V CA -0.958 61.282 62.300 -0.101 0.000 0.905 242 V CB 2.153 33.927 31.823 -0.081 0.000 0.997 242 V HN 0.839 nan 8.190 nan 0.000 0.436 243 K N 2.161 122.500 120.400 -0.103 0.000 2.235 243 K HA 0.594 4.914 4.320 -0.000 0.000 0.266 243 K C -0.625 175.952 176.600 -0.038 0.000 0.980 243 K CA -0.256 55.976 56.287 -0.093 0.000 0.849 243 K CB 1.485 33.923 32.500 -0.104 0.000 1.098 243 K HN 0.808 nan 8.250 nan 0.000 0.445 244 T N 1.584 116.110 114.554 -0.047 0.000 2.812 244 T HA 0.133 4.483 4.350 -0.000 0.000 0.282 244 T C -0.416 174.269 174.700 -0.026 0.000 0.990 244 T CA -0.604 61.483 62.100 -0.020 0.000 0.960 244 T CB 1.296 70.146 68.868 -0.030 0.000 0.948 244 T HN 0.489 nan 8.240 nan 0.000 0.438 245 S N 5.116 120.809 115.700 -0.011 0.000 2.780 245 S HA -0.015 4.455 4.470 -0.000 0.000 0.339 245 S C 1.402 175.991 174.600 -0.018 0.000 1.183 245 S CA -0.417 57.771 58.200 -0.019 0.000 1.358 245 S CB -1.421 61.772 63.200 -0.012 0.000 1.167 245 S HN 0.838 nan 8.310 nan 0.000 0.556 246 I N 3.403 123.957 120.570 -0.026 0.000 3.359 246 I HA -0.325 3.845 4.170 -0.000 0.000 0.319 246 I C 1.123 177.230 176.117 -0.016 0.000 1.180 246 I CA 1.741 63.028 61.300 -0.022 0.000 1.338 246 I CB -0.283 37.702 38.000 -0.024 0.000 1.070 246 I HN 0.781 nan 8.210 nan 0.000 0.608 247 K N -0.450 119.943 120.400 -0.013 0.000 2.937 247 K HA 0.238 4.557 4.320 -0.000 0.000 0.194 247 K C 0.234 176.830 176.600 -0.006 0.000 1.589 247 K CA -0.004 56.277 56.287 -0.010 0.000 1.303 247 K CB -0.125 32.369 32.500 -0.010 0.000 1.864 247 K HN 0.131 nan 8.250 nan 0.000 0.608 248 I N 3.919 124.488 120.570 -0.002 0.000 2.257 248 I HA 0.321 4.491 4.170 -0.000 0.000 0.290 248 I C -1.966 174.157 176.117 0.011 0.000 1.137 248 I CA -1.815 59.490 61.300 0.009 0.000 1.255 248 I CB 0.426 38.437 38.000 0.019 0.000 1.485 248 I HN 0.193 nan 8.210 nan 0.000 0.534 249 P HA -0.294 nan 4.420 nan 0.000 0.276 249 P C 0.043 177.323 177.300 -0.033 0.000 0.812 249 P CA 1.549 64.640 63.100 -0.015 0.000 1.000 249 P CB -0.878 30.818 31.700 -0.006 0.000 0.900 250 S N -0.481 115.194 115.700 -0.041 0.000 2.457 250 S HA 0.525 4.995 4.470 -0.000 0.000 0.289 250 S C 0.306 174.795 174.600 -0.185 0.000 1.163 250 S CA -0.126 57.995 58.200 -0.131 0.000 1.078 250 S CB 0.888 63.979 63.200 -0.181 0.000 0.987 250 S HN 0.444 nan 8.310 nan 0.000 0.482 251 S N 3.124 118.717 115.700 -0.178 0.000 2.598 251 S HA 0.297 4.767 4.470 -0.000 0.000 0.256 251 S C -0.111 174.240 174.600 -0.416 0.000 1.350 251 S CA -0.385 57.728 58.200 -0.145 0.000 0.984 251 S CB -0.127 63.004 63.200 -0.116 0.000 0.930 251 S HN 0.893 nan 8.310 nan 0.000 0.577 252 H N -0.459 118.575 119.070 -0.059 0.000 2.946 252 H HA 0.434 4.990 4.556 -0.000 0.000 0.365 252 H C -0.708 174.589 175.328 -0.052 0.000 1.197 252 H CA -0.778 55.243 56.048 -0.046 0.000 1.131 252 H CB 1.467 31.211 29.762 -0.030 0.000 1.849 252 H HN 0.676 nan 8.280 nan 0.000 0.555 253 N N 0.510 119.264 118.700 0.091 0.000 2.487 253 N HA 0.236 4.976 4.740 -0.000 0.000 0.292 253 N C 0.768 176.294 175.510 0.027 0.000 1.108 253 N CA -0.427 52.652 53.050 0.049 0.000 0.956 253 N CB 2.060 40.612 38.487 0.108 0.000 1.176 253 N HN 0.313 nan 8.380 nan 0.000 0.484 254 L N 0.704 121.884 121.223 -0.072 0.000 2.445 254 L HA 0.340 4.680 4.340 -0.000 0.000 0.207 254 L C 0.291 177.157 176.870 -0.006 0.000 1.053 254 L CA 0.751 55.493 54.840 -0.163 0.000 0.841 254 L CB 0.215 41.887 42.059 -0.645 0.000 1.074 254 L HN 0.433 nan 8.230 nan 0.000 0.479 255 M N -0.176 119.407 119.600 -0.027 0.000 2.518 255 M HA 0.373 4.853 4.480 -0.000 0.000 0.300 255 M C -1.035 175.272 176.300 0.013 0.000 1.175 255 M CA -0.378 54.947 55.300 0.042 0.000 0.890 255 M CB 3.217 35.836 32.600 0.032 0.000 1.710 255 M HN -0.183 nan 8.290 nan 0.000 0.453 256 K N 1.026 121.421 120.400 -0.009 0.000 2.468 256 K HA 0.830 5.150 4.320 -0.000 0.000 0.252 256 K C -1.348 175.181 176.600 -0.119 0.000 0.932 256 K CA -0.486 55.718 56.287 -0.138 0.000 0.794 256 K CB 2.386 34.851 32.500 -0.058 0.000 1.241 256 K HN 0.876 nan 8.250 nan 0.000 0.428 257 G N 0.917 109.604 108.800 -0.188 0.000 2.690 257 G HA2 0.805 4.765 3.960 -0.000 0.000 0.291 257 G HA3 0.805 4.765 3.960 -0.000 0.000 0.291 257 G C -0.685 174.163 174.900 -0.086 0.000 1.403 257 G CA -0.375 44.674 45.100 -0.086 0.000 0.864 257 G HN 0.978 nan 8.290 nan 0.000 0.480 258 G N -1.188 107.618 108.800 0.010 0.000 2.332 258 G HA2 0.521 4.481 3.960 -0.000 0.000 0.265 258 G HA3 0.521 4.481 3.960 -0.000 0.000 0.265 258 G C -1.088 173.839 174.900 0.044 0.000 1.329 258 G CA 0.478 45.635 45.100 0.094 0.000 0.949 258 G HN 1.610 nan 8.290 nan 0.000 0.476 259 S N -0.482 115.141 115.700 -0.129 0.000 2.562 259 S HA 0.645 5.115 4.470 -0.000 0.000 0.274 259 S C -0.134 174.206 174.600 -0.433 0.000 1.160 259 S CA 0.263 58.289 58.200 -0.289 0.000 0.933 259 S CB 1.185 64.090 63.200 -0.492 0.000 1.100 259 S HN 1.704 nan 8.310 nan 0.000 0.468 260 T N 2.525 116.876 114.554 -0.339 0.000 2.888 260 T HA 0.529 4.879 4.350 -0.000 0.000 0.301 260 T C -0.323 174.093 174.700 -0.473 0.000 1.001 260 T CA -0.396 61.445 62.100 -0.432 0.000 1.147 260 T CB 0.348 69.028 68.868 -0.312 0.000 0.931 260 T HN 0.261 nan 8.240 nan 0.000 0.541 261 K N 2.074 122.107 120.400 -0.611 0.000 2.400 261 K HA 0.502 4.821 4.320 -0.000 0.000 0.246 261 K C -0.857 175.453 176.600 -0.483 0.000 0.995 261 K CA -0.972 54.955 56.287 -0.600 0.000 0.840 261 K CB 2.259 34.132 32.500 -1.046 0.000 1.293 261 K HN 0.827 nan 8.250 nan 0.000 0.445 262 N N 0.453 118.982 118.700 -0.284 0.000 2.399 262 N HA 0.316 5.056 4.740 -0.000 0.000 0.284 262 N C -1.009 174.502 175.510 0.001 0.000 1.025 262 N CA -0.298 52.650 53.050 -0.169 0.000 0.885 262 N CB 0.746 39.182 38.487 -0.085 0.000 1.339 262 N HN 0.353 nan 8.380 nan 0.000 0.487 263 W N 2.595 123.664 121.300 -0.385 0.000 2.075 263 W HA 0.298 4.958 4.660 -0.000 0.000 0.332 263 W C -0.417 175.727 176.519 -0.625 0.000 0.905 263 W CA -0.640 56.296 57.345 -0.681 0.000 2.126 263 W CB -0.055 28.948 29.460 -0.761 0.000 1.143 263 W HN 0.415 nan 8.180 nan 0.000 0.542 264 S N 0.134 115.761 115.700 -0.122 0.000 2.520 264 S HA 0.881 5.351 4.470 -0.000 0.000 0.324 264 S C 0.097 174.693 174.600 -0.007 0.000 1.069 264 S CA -0.400 57.755 58.200 -0.074 0.000 1.121 264 S CB 1.999 65.167 63.200 -0.053 0.000 0.971 264 S HN 0.109 nan 8.310 nan 0.000 0.463 265 G N 1.575 110.409 108.800 0.056 0.000 2.682 265 G HA2 0.451 4.411 3.960 -0.000 0.000 0.303 265 G HA3 0.451 4.411 3.960 -0.000 0.000 0.303 265 G C -0.355 174.607 174.900 0.104 0.000 1.341 265 G CA -0.754 44.410 45.100 0.107 0.000 0.784 265 G HN 0.427 nan 8.290 nan 0.000 0.497 266 N N -0.366 118.380 118.700 0.076 0.000 2.368 266 N HA 0.125 4.865 4.740 -0.000 0.000 0.178 266 N C 0.998 176.514 175.510 0.011 0.000 1.076 266 N CA 0.115 53.189 53.050 0.041 0.000 0.889 266 N CB 0.425 38.924 38.487 0.021 0.000 1.040 266 N HN 0.333 nan 8.380 nan 0.000 0.463 267 S N 1.535 117.220 115.700 -0.024 0.000 2.573 267 S HA -0.064 4.406 4.470 -0.000 0.000 0.297 267 S C 1.175 175.682 174.600 -0.155 0.000 1.280 267 S CA 0.098 58.216 58.200 -0.137 0.000 1.061 267 S CB 0.697 63.695 63.200 -0.337 0.000 0.812 267 S HN 0.199 nan 8.310 nan 0.000 0.500 268 E N 1.362 121.469 120.200 -0.155 0.000 2.171 268 E HA -0.064 4.286 4.350 -0.000 0.000 0.197 268 E C -0.023 176.408 176.600 -0.281 0.000 0.997 268 E CA 1.107 57.361 56.400 -0.243 0.000 0.810 268 E CB 0.088 29.659 29.700 -0.215 0.000 0.738 268 E HN 0.510 nan 8.360 nan 0.000 0.467 269 F N 0.422 120.104 119.950 -0.447 0.000 2.557 269 F HA 0.305 4.832 4.527 -0.000 0.000 0.316 269 F C -0.913 174.500 175.800 -0.645 0.000 1.141 269 F CA -0.947 56.834 58.000 -0.365 0.000 0.922 269 F CB 1.282 40.189 39.000 -0.155 0.000 1.194 269 F HN -0.123 nan 8.300 nan 0.000 0.443 270 H N 5.716 124.169 119.070 -1.029 0.000 2.524 270 H HA 0.438 4.994 4.556 -0.000 0.000 0.353 270 H C -1.530 173.028 175.328 -1.283 0.000 1.136 270 H CA -0.583 54.658 56.048 -1.344 0.000 1.193 270 H CB 2.530 30.881 29.762 -2.353 0.000 1.558 270 H HN 0.589 nan 8.280 nan 0.000 0.515 271 F N 2.855 122.418 119.950 -0.645 0.000 2.565 271 F HA 0.396 4.923 4.527 -0.000 0.000 0.313 271 F C -1.594 174.472 175.800 0.444 0.000 1.091 271 F CA -0.749 57.202 58.000 -0.081 0.000 0.915 271 F CB 1.779 40.769 39.000 -0.016 0.000 1.208 271 F HN 0.503 nan 8.300 nan 0.000 0.453 272 Y N 3.473 123.540 120.300 -0.389 0.000 2.521 272 Y HA 0.535 5.085 4.550 -0.000 0.000 0.332 272 Y C -1.671 174.087 175.900 -0.236 0.000 1.121 272 Y CA -0.730 57.302 58.100 -0.114 0.000 1.037 272 Y CB 1.634 40.218 38.460 0.207 0.000 1.330 272 Y HN 0.639 nan 8.280 nan 0.000 0.452 273 S N 5.988 121.225 115.700 -0.771 0.000 2.526 273 S HA 0.912 5.382 4.470 -0.000 0.000 0.293 273 S C -1.246 172.930 174.600 -0.706 0.000 1.092 273 S CA -0.690 57.169 58.200 -0.570 0.000 0.980 273 S CB 1.659 64.768 63.200 -0.150 0.000 1.048 273 S HN 0.658 nan 8.310 nan 0.000 0.483 274 I N 1.771 122.093 120.570 -0.414 0.000 2.785 274 I HA 0.572 4.742 4.170 -0.000 0.000 0.302 274 I C -0.551 175.510 176.117 -0.094 0.000 1.069 274 I CA -0.903 60.270 61.300 -0.212 0.000 1.045 274 I CB 2.136 40.094 38.000 -0.071 0.000 1.236 274 I HN 0.690 nan 8.210 nan 0.000 0.429 275 N N 3.513 122.201 118.700 -0.020 0.000 2.310 275 N HA 0.644 5.384 4.740 -0.000 0.000 0.292 275 N C -1.563 173.990 175.510 0.072 0.000 1.049 275 N CA -0.276 52.799 53.050 0.041 0.000 0.849 275 N CB 2.904 41.437 38.487 0.077 0.000 1.532 275 N HN 0.573 nan 8.380 nan 0.000 0.479 276 V N -0.438 119.535 119.914 0.099 0.000 3.040 276 V HA 1.021 5.141 4.120 -0.000 0.000 0.312 276 V C -0.005 176.179 176.094 0.149 0.000 1.115 276 V CA -0.776 61.589 62.300 0.108 0.000 0.998 276 V CB 1.564 33.423 31.823 0.061 0.000 1.042 276 V HN 0.708 nan 8.190 nan 0.000 0.433 277 G N -0.123 108.759 108.800 0.137 0.000 2.739 277 G HA2 0.834 4.794 3.960 -0.000 0.000 0.292 277 G HA3 0.834 4.794 3.960 -0.000 0.000 0.292 277 G C -0.557 174.374 174.900 0.052 0.000 1.444 277 G CA 0.017 45.152 45.100 0.060 0.000 1.144 277 G HN 1.592 nan 8.290 nan 0.000 0.550 278 G N -0.270 108.414 108.800 -0.194 0.000 2.608 278 G HA2 0.575 4.535 3.960 -0.000 0.000 0.291 278 G HA3 0.575 4.535 3.960 -0.000 0.000 0.291 278 G C -2.020 172.928 174.900 0.080 0.000 1.425 278 G CA -0.791 44.375 45.100 0.111 0.000 0.787 278 G HN 0.782 nan 8.290 nan 0.000 0.484 279 F N 1.071 120.852 119.950 -0.282 0.000 2.361 279 F HA 0.795 5.321 4.527 -0.000 0.000 0.364 279 F C -1.262 174.264 175.800 -0.457 0.000 1.117 279 F CA -1.385 56.556 58.000 -0.099 0.000 1.071 279 F CB 0.655 39.642 39.000 -0.023 0.000 1.188 279 F HN 0.224 nan 8.300 nan 0.000 0.464 280 F N 3.617 123.508 119.950 -0.099 0.000 2.577 280 F HA 0.413 4.940 4.527 -0.000 0.000 0.318 280 F C -0.334 175.395 175.800 -0.119 0.000 1.065 280 F CA -1.261 56.721 58.000 -0.030 0.000 0.929 280 F CB 1.754 40.734 39.000 -0.032 0.000 1.237 280 F HN 0.206 nan 8.300 nan 0.000 0.468 281 K N 2.939 123.370 120.400 0.050 0.000 2.316 281 K HA 0.604 4.924 4.320 -0.000 0.000 0.289 281 K C -1.475 175.033 176.600 -0.154 0.000 1.070 281 K CA 0.055 56.142 56.287 -0.333 0.000 0.928 281 K CB 0.203 32.509 32.500 -0.324 0.000 1.039 281 K HN 0.620 nan 8.250 nan 0.000 0.480 282 L N 3.499 124.644 121.223 -0.130 0.000 2.301 282 L HA 0.650 4.990 4.340 -0.000 0.000 0.264 282 L C -0.139 176.683 176.870 -0.080 0.000 1.016 282 L CA -1.426 53.356 54.840 -0.097 0.000 0.821 282 L CB 1.887 43.847 42.059 -0.165 0.000 1.346 282 L HN 0.505 nan 8.230 nan 0.000 0.429 283 R N 0.784 121.238 120.500 -0.078 0.000 2.686 283 R HA 0.599 4.939 4.340 -0.000 0.000 0.286 283 R C -0.706 175.566 176.300 -0.047 0.000 0.969 283 R CA -0.982 55.087 56.100 -0.053 0.000 0.898 283 R CB 1.947 32.215 30.300 -0.053 0.000 1.183 283 R HN 0.758 nan 8.270 nan 0.000 0.456 284 A N 0.665 123.470 122.820 -0.025 0.000 2.603 284 A HA 0.288 4.608 4.320 -0.000 0.000 0.235 284 A C 1.374 178.934 177.584 -0.039 0.000 1.035 284 A CA 1.546 53.567 52.037 -0.027 0.000 0.755 284 A CB -0.489 18.503 19.000 -0.013 0.000 0.954 284 A HN 1.045 nan 8.150 nan 0.000 0.511 285 G N 1.300 110.073 108.800 -0.046 0.000 2.253 285 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.251 285 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.251 285 G C 0.148 175.016 174.900 -0.053 0.000 0.998 285 G CA 0.561 45.634 45.100 -0.044 0.000 0.621 285 G HN 0.959 nan 8.290 nan 0.000 0.524 286 E N 1.177 121.335 120.200 -0.070 0.000 2.373 286 E HA 0.452 4.802 4.350 -0.000 0.000 0.267 286 E C 0.072 176.613 176.600 -0.098 0.000 1.032 286 E CA 0.263 56.614 56.400 -0.082 0.000 0.889 286 E CB 0.584 30.226 29.700 -0.096 0.000 0.984 286 E HN 0.567 nan 8.360 nan 0.000 0.425 287 E N 1.981 122.131 120.200 -0.084 0.000 2.212 287 E HA 0.398 4.748 4.350 -0.000 0.000 0.268 287 E C -0.719 175.826 176.600 -0.092 0.000 0.902 287 E CA -0.777 55.575 56.400 -0.080 0.000 0.779 287 E CB 1.582 31.252 29.700 -0.051 0.000 1.172 287 E HN 0.224 nan 8.360 nan 0.000 0.409 288 I N 2.102 122.621 120.570 -0.084 0.000 2.474 288 I HA 0.399 4.568 4.170 -0.000 0.000 0.294 288 I C 0.024 176.100 176.117 -0.068 0.000 1.005 288 I CA -0.416 60.827 61.300 -0.095 0.000 1.113 288 I CB 1.165 39.117 38.000 -0.080 0.000 1.289 288 I HN 0.641 nan 8.210 nan 0.000 0.436 289 S N 6.163 121.772 115.700 -0.151 0.000 2.643 289 S HA 0.691 5.161 4.470 -0.000 0.000 0.270 289 S C -1.333 173.090 174.600 -0.295 0.000 1.166 289 S CA -0.863 57.193 58.200 -0.241 0.000 0.815 289 S CB 2.195 65.340 63.200 -0.091 0.000 1.139 289 S HN 0.262 nan 8.310 nan 0.000 0.472 290 I N 1.606 121.992 120.570 -0.306 0.000 2.355 290 I HA 0.405 4.575 4.170 -0.000 0.000 0.288 290 I C -0.340 175.770 176.117 -0.011 0.000 0.999 290 I CA -0.272 60.901 61.300 -0.212 0.000 1.163 290 I CB 1.026 38.862 38.000 -0.273 0.000 1.316 290 I HN 0.750 nan 8.210 nan 0.000 0.454 291 Q N 5.076 124.904 119.800 0.046 0.000 2.282 291 Q HA 0.658 4.998 4.340 -0.000 0.000 0.260 291 Q C -0.425 175.693 176.000 0.196 0.000 0.964 291 Q CA -0.709 55.154 55.803 0.101 0.000 0.880 291 Q CB 3.124 31.897 28.738 0.058 0.000 1.286 291 Q HN 0.593 nan 8.270 nan 0.000 0.445 292 V N -1.123 118.885 119.914 0.156 0.000 2.864 292 V HA 0.479 4.599 4.120 -0.000 0.000 0.314 292 V C 0.860 177.076 176.094 0.204 0.000 1.073 292 V CA -0.314 62.116 62.300 0.216 0.000 0.956 292 V CB 1.796 33.733 31.823 0.191 0.000 1.023 292 V HN 0.926 nan 8.190 nan 0.000 0.435 293 S N 2.122 117.953 115.700 0.219 0.000 2.387 293 S HA 0.051 4.521 4.470 -0.000 0.000 0.226 293 S C 0.632 175.275 174.600 0.071 0.000 1.026 293 S CA 1.157 59.425 58.200 0.113 0.000 0.972 293 S CB -0.640 62.575 63.200 0.025 0.000 0.814 293 S HN 0.894 nan 8.310 nan 0.000 0.477 294 N N 1.640 120.423 118.700 0.139 0.000 2.690 294 N HA 0.377 5.117 4.740 -0.000 0.000 0.255 294 N C -2.515 173.092 175.510 0.161 0.000 1.195 294 N CA -1.491 51.606 53.050 0.079 0.000 0.790 294 N CB 2.162 40.634 38.487 -0.025 0.000 1.216 294 N HN 0.079 nan 8.380 nan 0.000 0.528 295 P HA -0.207 nan 4.420 nan 0.000 0.216 295 P C 1.120 178.456 177.300 0.059 0.000 1.153 295 P CA 1.392 64.525 63.100 0.055 0.000 0.858 295 P CB 0.198 31.906 31.700 0.012 0.000 0.789 296 S N -1.584 114.153 115.700 0.062 0.000 2.555 296 S HA -0.014 4.456 4.470 -0.000 0.000 0.230 296 S C 1.600 176.282 174.600 0.138 0.000 0.978 296 S CA 0.411 58.655 58.200 0.074 0.000 0.934 296 S CB -0.972 62.263 63.200 0.059 0.000 0.766 296 S HN -0.078 nan 8.310 nan 0.000 0.533 297 L N 1.062 122.404 121.223 0.198 0.000 2.591 297 L HA 0.452 4.792 4.340 -0.000 0.000 0.228 297 L C 0.677 177.711 176.870 0.274 0.000 1.133 297 L CA 0.113 55.139 54.840 0.310 0.000 0.880 297 L CB -0.986 41.324 42.059 0.417 0.000 1.033 297 L HN 0.418 nan 8.230 nan 0.000 0.450 298 L N 0.551 121.840 121.223 0.111 0.000 2.453 298 L HA 0.026 4.366 4.340 -0.000 0.000 0.272 298 L C 0.321 177.177 176.870 -0.023 0.000 1.182 298 L CA -0.050 54.743 54.840 -0.079 0.000 0.858 298 L CB 0.579 42.557 42.059 -0.135 0.000 1.120 298 L HN 0.093 nan 8.230 nan 0.000 0.474 299 D N 6.065 126.437 120.400 -0.047 0.000 2.312 299 D HA 0.139 4.778 4.640 -0.000 0.000 0.252 299 D C -1.833 174.491 176.300 0.040 0.000 1.150 299 D CA -1.853 52.192 54.000 0.076 0.000 0.870 299 D CB 1.563 42.465 40.800 0.170 0.000 1.153 299 D HN 0.220 nan 8.370 nan 0.000 0.457 300 P HA 0.155 nan 4.420 nan 0.000 0.262 300 P C -0.600 176.736 177.300 0.061 0.000 1.304 300 P CA -0.308 62.798 63.100 0.010 0.000 0.859 300 P CB 0.346 32.048 31.700 0.003 0.000 1.310 301 D N 1.137 121.607 120.400 0.115 0.000 2.425 301 D HA -0.036 4.603 4.640 -0.000 0.000 0.247 301 D C 1.676 178.108 176.300 0.220 0.000 1.147 301 D CA 0.246 54.341 54.000 0.159 0.000 0.879 301 D CB 0.859 41.767 40.800 0.180 0.000 1.179 301 D HN 0.265 nan 8.370 nan 0.000 0.456 302 Q N 2.184 122.129 119.800 0.241 0.000 2.181 302 Q HA -0.210 4.130 4.340 -0.000 0.000 0.205 302 Q C 0.648 176.947 176.000 0.499 0.000 0.980 302 Q CA 1.469 57.474 55.803 0.335 0.000 0.862 302 Q CB -0.002 28.876 28.738 0.233 0.000 0.905 302 Q HN 0.498 nan 8.270 nan 0.000 0.429 303 D N -0.243 120.432 120.400 0.458 0.000 2.363 303 D HA -0.019 4.621 4.640 -0.000 0.000 0.226 303 D C 1.233 177.814 176.300 0.467 0.000 1.020 303 D CA 0.914 55.217 54.000 0.505 0.000 0.892 303 D CB 0.341 41.383 40.800 0.405 0.000 0.900 303 D HN 0.445 nan 8.370 nan 0.000 0.531 304 A N 0.145 123.178 122.820 0.356 0.000 1.988 304 A HA 0.215 4.535 4.320 -0.000 0.000 0.201 304 A C 0.987 178.601 177.584 0.051 0.000 1.410 304 A CA 0.282 52.451 52.037 0.219 0.000 0.832 304 A CB 0.418 19.553 19.000 0.225 0.000 0.981 304 A HN 0.153 nan 8.150 nan 0.000 0.492 305 T N 0.877 115.496 114.554 0.109 0.000 2.840 305 T HA 0.610 4.959 4.350 -0.000 0.000 0.287 305 T C -1.279 173.627 174.700 0.344 0.000 0.991 305 T CA -0.198 61.930 62.100 0.046 0.000 0.964 305 T CB 0.831 69.698 68.868 -0.002 0.000 0.954 305 T HN 0.579 nan 8.240 nan 0.000 0.438 306 Y N 1.309 121.844 120.300 0.392 0.000 2.583 306 Y HA 0.698 5.248 4.550 -0.000 0.000 0.330 306 Y C -1.755 174.272 175.900 0.212 0.000 1.185 306 Y CA -2.762 55.522 58.100 0.307 0.000 1.107 306 Y CB 0.355 38.871 38.460 0.093 0.000 1.344 306 Y HN 0.675 nan 8.280 nan 0.000 0.463 307 F N 0.195 120.050 119.950 -0.159 0.000 2.706 307 F HA 1.113 5.640 4.527 -0.000 0.000 0.328 307 F C -0.328 175.177 175.800 -0.492 0.000 1.123 307 F CA -1.128 56.689 58.000 -0.305 0.000 0.978 307 F CB 1.951 40.663 39.000 -0.480 0.000 1.404 307 F HN 0.998 nan 8.300 nan 0.000 0.497 308 G N -0.221 107.978 108.800 -1.001 0.000 2.601 308 G HA2 0.739 4.699 3.960 -0.000 0.000 0.291 308 G HA3 0.739 4.699 3.960 -0.000 0.000 0.291 308 G C -2.435 172.013 174.900 -0.753 0.000 1.456 308 G CA -0.490 43.967 45.100 -1.072 0.000 0.804 308 G HN 1.541 nan 8.290 nan 0.000 0.499 309 A N -0.300 122.435 122.820 -0.141 0.000 2.532 309 A HA 0.811 5.131 4.320 -0.000 0.000 0.296 309 A C -1.331 176.523 177.584 0.450 0.000 1.058 309 A CA -0.663 51.421 52.037 0.078 0.000 0.729 309 A CB 0.805 19.803 19.000 -0.004 0.000 1.285 309 A HN 2.072 nan 8.150 nan 0.000 0.396 310 F N 0.259 120.506 119.950 0.495 0.000 2.556 310 F HA 0.750 5.277 4.527 -0.000 0.000 0.314 310 F C -0.216 175.761 175.800 0.295 0.000 1.106 310 F CA -1.099 57.165 58.000 0.439 0.000 0.911 310 F CB 1.610 40.816 39.000 0.342 0.000 1.190 310 F HN 0.589 nan 8.300 nan 0.000 0.448 311 K N 2.029 122.557 120.400 0.212 0.000 2.412 311 K HA 0.316 4.636 4.320 -0.000 0.000 0.281 311 K C 0.165 176.809 176.600 0.073 0.000 1.027 311 K CA -0.015 56.052 56.287 -0.367 0.000 0.989 311 K CB 1.457 33.602 32.500 -0.591 0.000 0.935 311 K HN 0.826 nan 8.250 nan 0.000 0.475 312 V N 3.316 123.264 119.914 0.057 0.000 3.570 312 V HA 0.181 4.301 4.120 -0.000 0.000 0.257 312 V C -0.436 175.756 176.094 0.165 0.000 1.272 312 V CA 0.708 63.145 62.300 0.229 0.000 1.079 312 V CB 0.211 32.273 31.823 0.399 0.000 0.829 312 V HN 0.886 nan 8.190 nan 0.000 0.454 313 Q N 0.527 120.411 119.800 0.140 0.000 2.386 313 Q HA 0.317 4.657 4.340 -0.000 0.000 0.274 313 Q C -1.811 174.305 176.000 0.194 0.000 1.011 313 Q CA -0.732 55.179 55.803 0.179 0.000 0.867 313 Q CB 2.142 31.024 28.738 0.240 0.000 1.409 313 Q HN 0.280 nan 8.270 nan 0.000 0.395 314 D N 1.416 121.908 120.400 0.153 0.000 2.357 314 D HA 0.259 4.899 4.640 -0.000 0.000 0.242 314 D C 0.493 176.938 176.300 0.241 0.000 1.153 314 D CA 0.142 54.219 54.000 0.128 0.000 0.918 314 D CB 0.769 41.623 40.800 0.090 0.000 1.181 314 D HN 0.334 nan 8.370 nan 0.000 0.435 315 I N 0.000 120.657 120.570 0.145 0.000 2.984 315 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 315 I CA 0.000 61.406 61.300 0.177 0.000 1.566 315 I CB 0.000 37.992 38.000 -0.014 0.000 1.214 315 I HN 0.000 nan 8.210 nan 0.000 0.494