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 1iqa_1_B DATA FIRST_RESID 161 DATA SEQUENCE AQPFAHLTIN AASIPSGSHK VTLSSWYHDR GWAKISNXTL SNGKLRVNQD DATA SEQUENCE GFYYLYANIC FRHHETSGSV PTDYLQLXVY VVKTSIKIPS SHNLXKGGST DATA SEQUENCE KNWSGNSEFH FYSINVGGFF KLRAGEEISI QVSNPSLLDP DQDATYFGAF DATA SEQUENCE KVQDID 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 0.000 177.604 177.584 0.034 0.000 1.274 161 A CA 0.000 52.060 52.037 0.039 0.000 0.836 161 A CB 0.000 19.044 19.000 0.074 0.000 0.831 162 Q N 1.244 121.087 119.800 0.071 0.000 2.304 162 Q HA 0.325 4.666 4.340 0.001 0.000 0.301 162 Q C -2.126 173.903 176.000 0.050 0.000 1.063 162 Q CA -0.518 55.328 55.803 0.072 0.000 0.947 162 Q CB 0.092 28.894 28.738 0.106 0.000 1.201 162 Q HN 0.486 nan 8.270 nan 0.000 0.389 163 P HA 0.222 nan 4.420 nan 0.000 0.270 163 P C -0.944 176.356 177.300 0.000 0.000 1.223 163 P CA -0.072 62.963 63.100 -0.109 0.000 0.785 163 P CB 0.380 32.052 31.700 -0.046 0.000 0.923 164 F N -2.870 117.082 119.950 0.003 0.000 2.829 164 F HA 0.736 5.264 4.527 0.001 0.000 0.319 164 F C -2.300 173.538 175.800 0.062 0.000 1.153 164 F CA -1.675 56.358 58.000 0.055 0.000 0.912 164 F CB 0.323 39.383 39.000 0.100 0.000 1.292 164 F HN 0.597 nan 8.300 nan 0.000 0.447 165 A N 1.109 124.233 122.820 0.507 0.000 2.566 165 A HA 0.691 5.011 4.320 0.001 0.000 0.297 165 A C -2.459 175.261 177.584 0.227 0.000 1.059 165 A CA -0.555 51.662 52.037 0.301 0.000 0.691 165 A CB 1.320 20.330 19.000 0.016 0.000 1.282 165 A HN 1.583 nan 8.150 nan 0.000 0.401 166 H N 1.158 120.286 119.070 0.096 0.000 3.108 166 H HA 0.676 5.233 4.556 0.001 0.000 0.329 166 H C -1.846 173.487 175.328 0.008 0.000 0.978 166 H CA -0.307 55.771 56.048 0.050 0.000 1.413 166 H CB 0.757 30.598 29.762 0.130 0.000 1.670 166 H HN 0.568 nan 8.280 nan 0.000 0.512 167 L N 4.348 125.274 121.223 -0.494 0.000 2.346 167 L HA 0.558 4.899 4.340 0.001 0.000 0.276 167 L C 0.080 176.933 176.870 -0.028 0.000 1.006 167 L CA -0.850 53.826 54.840 -0.274 0.000 0.817 167 L CB 2.159 43.857 42.059 -0.602 0.000 1.272 167 L HN 0.715 nan 8.230 nan 0.000 0.421 168 T N -0.469 114.288 114.554 0.339 0.000 2.895 168 T HA 0.597 4.948 4.350 0.001 0.000 0.283 168 T C -0.214 174.890 174.700 0.673 0.000 1.014 168 T CA -0.722 61.702 62.100 0.539 0.000 1.037 168 T CB 1.867 70.994 68.868 0.433 0.000 1.006 168 T HN 0.329 nan 8.240 nan 0.000 0.468 169 I N 2.517 123.392 120.570 0.508 0.000 2.598 169 I HA 0.153 4.324 4.170 0.001 0.000 0.284 169 I C 0.449 176.457 176.117 -0.181 0.000 1.140 169 I CA 0.033 61.298 61.300 -0.057 0.000 1.420 169 I CB 0.078 37.992 38.000 -0.144 0.000 1.387 169 I HN 0.832 nan 8.210 nan 0.000 0.553 170 N N 5.522 123.900 118.700 -0.535 0.000 2.500 170 N HA 0.329 5.070 4.740 0.001 0.000 0.236 170 N C 0.997 176.297 175.510 -0.351 0.000 1.022 170 N CA -0.006 52.610 53.050 -0.722 0.000 0.935 170 N CB 0.953 38.857 38.487 -0.971 0.000 1.147 170 N HN 0.839 nan 8.380 nan 0.000 0.512 171 A N 3.151 125.881 122.820 -0.150 0.000 2.310 171 A HA -0.220 4.101 4.320 0.001 0.000 0.216 171 A C 1.951 179.484 177.584 -0.084 0.000 1.197 171 A CA 1.804 53.794 52.037 -0.078 0.000 0.690 171 A CB -0.576 18.431 19.000 0.011 0.000 0.779 171 A HN 0.792 nan 8.150 nan 0.000 0.496 172 A N -0.784 121.963 122.820 -0.122 0.000 1.854 172 A HA 0.068 4.389 4.320 0.001 0.000 0.214 172 A C 1.870 179.391 177.584 -0.106 0.000 1.192 172 A CA 1.213 53.196 52.037 -0.090 0.000 0.611 172 A CB -0.751 18.195 19.000 -0.089 0.000 0.832 172 A HN 0.579 nan 8.150 nan 0.000 0.442 173 S N 1.103 116.699 115.700 -0.174 0.000 4.027 173 S HA 0.323 4.794 4.470 0.001 0.000 0.188 173 S C -0.404 174.108 174.600 -0.146 0.000 1.230 173 S CA 0.085 58.180 58.200 -0.175 0.000 0.920 173 S CB -1.232 61.798 63.200 -0.284 0.000 1.577 173 S HN 0.281 nan 8.310 nan 0.000 0.445 174 I N 3.574 124.096 120.570 -0.080 0.000 2.602 174 I HA 0.276 4.447 4.170 0.001 0.000 0.274 174 I C -2.413 173.700 176.117 -0.007 0.000 1.191 174 I CA -1.572 59.705 61.300 -0.039 0.000 1.068 174 I CB 0.429 38.411 38.000 -0.030 0.000 1.274 174 I HN 0.237 nan 8.210 nan 0.000 0.485 175 P HA 0.345 nan 4.420 nan 0.000 0.312 175 P C 0.573 177.888 177.300 0.025 0.000 1.307 175 P CA -0.162 62.944 63.100 0.011 0.000 0.738 175 P CB 0.724 32.431 31.700 0.011 0.000 1.422 176 S N -1.714 113.999 115.700 0.022 0.000 2.664 176 S HA 0.421 4.891 4.470 0.001 0.000 0.245 176 S C 0.426 175.038 174.600 0.021 0.000 1.019 176 S CA -0.336 57.882 58.200 0.031 0.000 0.996 176 S CB -0.089 63.128 63.200 0.028 0.000 0.878 176 S HN 0.624 nan 8.310 nan 0.000 0.493 177 G N 0.727 109.536 108.800 0.014 0.000 2.601 177 G HA2 0.471 4.432 3.960 0.001 0.000 0.317 177 G HA3 0.471 4.432 3.960 0.001 0.000 0.317 177 G C 0.488 175.396 174.900 0.014 0.000 1.246 177 G CA -0.208 44.886 45.100 -0.010 0.000 1.012 177 G HN 0.213 nan 8.290 nan 0.000 0.494 178 S N -1.832 113.863 115.700 -0.008 0.000 2.512 178 S HA 0.172 4.643 4.470 0.001 0.000 0.216 178 S C 0.612 175.285 174.600 0.121 0.000 1.006 178 S CA -0.281 57.937 58.200 0.030 0.000 0.915 178 S CB -0.397 62.801 63.200 -0.002 0.000 0.824 178 S HN 0.580 nan 8.310 nan 0.000 0.497 179 H N 2.298 121.365 119.070 -0.005 0.000 2.790 179 H HA 0.177 4.734 4.556 0.001 0.000 0.358 179 H C 0.332 175.665 175.328 0.007 0.000 1.103 179 H CA -0.142 55.901 56.048 -0.007 0.000 1.426 179 H CB 0.718 30.473 29.762 -0.012 0.000 1.424 179 H HN 0.386 nan 8.280 nan 0.000 0.599 180 K N 1.938 122.388 120.400 0.084 0.000 2.401 180 K HA 0.264 4.585 4.320 0.001 0.000 0.278 180 K C -0.651 175.975 176.600 0.044 0.000 1.018 180 K CA -0.416 55.909 56.287 0.063 0.000 0.981 180 K CB 0.815 33.323 32.500 0.013 0.000 0.933 180 K HN 0.297 nan 8.250 nan 0.000 0.477 181 V N 0.327 120.278 119.914 0.063 0.000 3.114 181 V HA 0.487 4.608 4.120 0.001 0.000 0.308 181 V C -0.963 175.157 176.094 0.043 0.000 1.168 181 V CA -0.690 61.634 62.300 0.040 0.000 1.015 181 V CB 2.162 34.012 31.823 0.044 0.000 1.050 181 V HN 0.929 nan 8.190 nan 0.000 0.433 182 T N 4.815 119.384 114.554 0.025 0.000 2.817 182 T HA 0.557 4.908 4.350 0.001 0.000 0.293 182 T C -0.063 174.662 174.700 0.041 0.000 0.964 182 T CA -0.132 61.990 62.100 0.037 0.000 1.085 182 T CB 0.687 69.568 68.868 0.022 0.000 0.921 182 T HN 0.643 nan 8.240 nan 0.000 0.502 183 L N 3.111 124.378 121.223 0.073 0.000 2.319 183 L HA 0.252 4.592 4.340 0.001 0.000 0.280 183 L C 1.292 178.194 176.870 0.054 0.000 1.099 183 L CA -0.325 54.509 54.840 -0.010 0.000 0.828 183 L CB 1.041 43.054 42.059 -0.077 0.000 1.150 183 L HN 0.826 nan 8.230 nan 0.000 0.442 184 S N -0.963 114.704 115.700 -0.056 0.000 2.540 184 S HA 0.167 4.638 4.470 0.001 0.000 0.222 184 S C 0.442 175.030 174.600 -0.020 0.000 1.008 184 S CA -0.452 57.759 58.200 0.019 0.000 0.939 184 S CB 0.463 63.666 63.200 0.006 0.000 0.865 184 S HN 0.474 nan 8.310 nan 0.000 0.499 185 S N 1.730 117.284 115.700 -0.243 0.000 2.733 185 S HA 0.582 5.052 4.470 0.001 0.000 0.307 185 S C -1.517 172.795 174.600 -0.479 0.000 1.127 185 S CA -0.711 57.340 58.200 -0.247 0.000 1.097 185 S CB 0.335 63.395 63.200 -0.233 0.000 1.003 185 S HN 0.528 nan 8.310 nan 0.000 0.477 186 W N 1.477 122.739 121.300 -0.064 0.000 2.844 186 W HA 0.564 5.225 4.660 0.001 0.000 0.340 186 W C -0.670 175.836 176.519 -0.021 0.000 1.093 186 W CA -0.980 56.334 57.345 -0.053 0.000 1.212 186 W CB 0.775 30.295 29.460 0.100 0.000 1.422 186 W HN 0.537 nan 8.180 nan 0.000 0.515 187 Y N 2.227 122.739 120.300 0.354 0.000 2.301 187 Y HA 0.145 4.696 4.550 0.001 0.000 0.328 187 Y C 1.583 177.655 175.900 0.287 0.000 1.242 187 Y CA -0.114 58.145 58.100 0.264 0.000 1.323 187 Y CB 0.944 39.490 38.460 0.143 0.000 1.266 187 Y HN 0.514 nan 8.280 nan 0.000 0.527 188 H N -0.275 118.968 119.070 0.287 0.000 3.182 188 H HA 0.171 4.728 4.556 0.001 0.000 0.254 188 H C -0.774 174.640 175.328 0.144 0.000 1.197 188 H CA -0.027 56.126 56.048 0.175 0.000 1.061 188 H CB 0.155 29.989 29.762 0.120 0.000 1.722 188 H HN 0.795 nan 8.280 nan 0.000 0.662 189 D N 0.337 120.539 120.400 -0.329 0.000 2.651 189 D HA 0.207 4.847 4.640 0.001 0.000 0.280 189 D C 0.021 176.216 176.300 -0.176 0.000 1.496 189 D CA -0.324 53.496 54.000 -0.299 0.000 0.792 189 D CB 0.486 40.996 40.800 -0.484 0.000 1.144 189 D HN 0.114 nan 8.370 nan 0.000 0.470 190 R N -0.482 119.926 120.500 -0.152 0.000 2.808 190 R HA 0.676 5.017 4.340 0.001 0.000 0.272 190 R C 0.907 177.098 176.300 -0.182 0.000 0.995 190 R CA -0.239 55.738 56.100 -0.206 0.000 0.917 190 R CB 1.551 31.635 30.300 -0.360 0.000 1.217 190 R HN 0.002 nan 8.270 nan 0.000 0.471 191 G N 1.125 109.760 108.800 -0.275 0.000 2.660 191 G HA2 -0.346 3.614 3.960 0.001 0.000 0.321 191 G HA3 -0.346 3.614 3.960 0.001 0.000 0.321 191 G C 0.318 175.107 174.900 -0.185 0.000 1.246 191 G CA 0.854 45.653 45.100 -0.503 0.000 1.000 191 G HN 0.803 nan 8.290 nan 0.000 0.550 192 W N 1.827 123.165 121.300 0.063 0.000 3.290 192 W HA 0.644 5.305 4.660 0.001 0.000 0.287 192 W C 1.635 178.282 176.519 0.213 0.000 1.288 192 W CA -0.320 57.071 57.345 0.076 0.000 1.725 192 W CB 0.114 29.596 29.460 0.036 0.000 1.103 192 W HN 0.688 nan 8.180 nan 0.000 0.670 193 A N 3.034 126.061 122.820 0.345 0.000 2.450 193 A HA 0.492 4.812 4.320 0.001 0.000 0.255 193 A C 0.350 178.076 177.584 0.236 0.000 1.096 193 A CA 0.075 52.290 52.037 0.297 0.000 0.778 193 A CB 0.072 19.216 19.000 0.239 0.000 1.031 193 A HN 0.300 nan 8.150 nan 0.000 0.494 194 K N 1.432 122.000 120.400 0.279 0.000 2.607 194 K HA 0.786 5.107 4.320 0.001 0.000 0.287 194 K C -1.536 175.263 176.600 0.330 0.000 0.996 194 K CA -0.667 55.798 56.287 0.298 0.000 0.876 194 K CB 1.488 34.213 32.500 0.375 0.000 1.496 194 K HN 0.816 nan 8.250 nan 0.000 0.415 195 I N -0.242 120.480 120.570 0.253 0.000 2.828 195 I HA 0.415 4.585 4.170 0.001 0.000 0.295 195 I C -2.140 173.836 176.117 -0.235 0.000 1.459 195 I CA -0.100 61.237 61.300 0.063 0.000 1.015 195 I CB 2.370 40.419 38.000 0.082 0.000 1.345 195 I HN 0.838 nan 8.210 nan 0.000 0.449 196 S N 6.567 121.924 115.700 -0.571 0.000 2.649 196 S HA 0.501 4.972 4.470 0.001 0.000 0.274 196 S C -0.723 173.640 174.600 -0.395 0.000 1.176 196 S CA 0.041 57.879 58.200 -0.603 0.000 0.988 196 S CB 0.671 63.195 63.200 -1.127 0.000 1.071 196 S HN 1.146 nan 8.310 nan 0.000 0.478 200 L N 3.561 124.735 121.223 -0.082 0.000 2.265 200 L HA 0.728 5.069 4.340 0.001 0.000 0.289 200 L C -0.450 176.395 176.870 -0.041 0.000 1.033 200 L CA -0.200 54.606 54.840 -0.056 0.000 0.814 200 L CB 0.682 42.682 42.059 -0.099 0.000 1.203 200 L HN 0.730 nan 8.230 nan 0.000 0.423 201 S N 3.881 119.589 115.700 0.013 0.000 2.667 201 S HA 0.348 4.819 4.470 0.001 0.000 0.304 201 S C -0.142 174.489 174.600 0.053 0.000 1.135 201 S CA -0.789 57.422 58.200 0.018 0.000 1.125 201 S CB 0.705 63.911 63.200 0.011 0.000 0.996 201 S HN 0.763 nan 8.310 nan 0.000 0.474 202 N N 2.000 120.736 118.700 0.060 0.000 2.650 202 N HA -0.219 4.522 4.740 0.001 0.000 0.272 202 N C 1.139 176.728 175.510 0.132 0.000 1.058 202 N CA 1.444 54.541 53.050 0.079 0.000 0.765 202 N CB -1.194 37.320 38.487 0.046 0.000 0.902 202 N HN 1.447 nan 8.380 nan 0.000 0.551 203 G N -0.899 108.050 108.800 0.249 0.000 2.205 203 G HA2 -0.349 3.611 3.960 0.001 0.000 0.261 203 G HA3 -0.349 3.611 3.960 0.001 0.000 0.261 203 G C 0.055 175.125 174.900 0.282 0.000 0.980 203 G CA 0.958 46.296 45.100 0.397 0.000 0.632 203 G HN 0.516 nan 8.290 nan 0.000 0.533 204 K N -0.214 120.289 120.400 0.171 0.000 2.235 204 K HA 0.718 5.039 4.320 0.001 0.000 0.266 204 K C -0.447 176.219 176.600 0.110 0.000 0.980 204 K CA -0.752 55.602 56.287 0.112 0.000 0.849 204 K CB 2.093 34.627 32.500 0.055 0.000 1.098 204 K HN 0.143 nan 8.250 nan 0.000 0.445 205 L N 3.606 124.907 121.223 0.130 0.000 2.272 205 L HA 0.354 4.695 4.340 0.001 0.000 0.284 205 L C -0.418 176.480 176.870 0.048 0.000 1.045 205 L CA -0.308 54.588 54.840 0.093 0.000 0.842 205 L CB 0.361 42.507 42.059 0.145 0.000 1.224 205 L HN 0.521 nan 8.230 nan 0.000 0.430 206 R N 3.706 124.219 120.500 0.022 0.000 2.390 206 R HA 0.524 4.864 4.340 0.001 0.000 0.291 206 R C -1.143 175.164 176.300 0.011 0.000 1.070 206 R CA -0.528 55.575 56.100 0.004 0.000 1.014 206 R CB 0.976 31.273 30.300 -0.005 0.000 1.007 206 R HN 0.468 nan 8.270 nan 0.000 0.466 207 V N 5.032 124.941 119.914 -0.009 0.000 2.583 207 V HA 0.071 4.191 4.120 0.001 0.000 0.287 207 V C 0.393 176.485 176.094 -0.003 0.000 1.051 207 V CA -0.184 62.115 62.300 -0.001 0.000 1.010 207 V CB 1.345 33.098 31.823 -0.116 0.000 0.988 207 V HN 0.887 nan 8.190 nan 0.000 0.478 208 N N 1.985 120.706 118.700 0.034 0.000 2.482 208 N HA 0.075 4.816 4.740 0.001 0.000 0.179 208 N C 0.463 175.984 175.510 0.019 0.000 1.039 208 N CA 0.340 53.400 53.050 0.017 0.000 0.884 208 N CB 0.368 38.866 38.487 0.018 0.000 1.113 208 N HN 0.784 nan 8.380 nan 0.000 0.440 209 Q N 0.796 120.634 119.800 0.063 0.000 2.337 209 Q HA 0.255 4.595 4.340 0.001 0.000 0.266 209 Q C -1.511 174.509 176.000 0.034 0.000 1.023 209 Q CA -0.745 55.097 55.803 0.064 0.000 0.829 209 Q CB 1.267 30.069 28.738 0.108 0.000 1.306 209 Q HN -0.018 nan 8.270 nan 0.000 0.449 210 D N 1.577 121.956 120.400 -0.035 0.000 2.372 210 D HA 0.574 5.214 4.640 0.001 0.000 0.243 210 D C -0.037 176.205 176.300 -0.098 0.000 1.121 210 D CA 0.929 54.851 54.000 -0.129 0.000 0.898 210 D CB 1.424 42.145 40.800 -0.132 0.000 1.202 210 D HN 0.756 nan 8.370 nan 0.000 0.428 211 G N -0.009 108.640 108.800 -0.252 0.000 2.315 211 G HA2 0.286 4.247 3.960 0.001 0.000 0.294 211 G HA3 0.286 4.247 3.960 0.001 0.000 0.294 211 G C -1.729 172.970 174.900 -0.335 0.000 1.300 211 G CA -0.965 44.044 45.100 -0.152 0.000 0.843 211 G HN 0.292 nan 8.290 nan 0.000 0.527 212 F N 1.297 121.275 119.950 0.046 0.000 2.361 212 F HA 0.594 5.122 4.527 0.001 0.000 0.364 212 F C -0.485 175.338 175.800 0.039 0.000 1.117 212 F CA -0.685 57.180 58.000 -0.225 0.000 1.071 212 F CB 1.388 40.156 39.000 -0.387 0.000 1.188 212 F HN 0.239 nan 8.300 nan 0.000 0.464 213 Y N 2.135 122.339 120.300 -0.159 0.000 2.487 213 Y HA 0.281 4.832 4.550 0.001 0.000 0.337 213 Y C -0.679 175.161 175.900 -0.099 0.000 1.076 213 Y CA -2.168 55.877 58.100 -0.092 0.000 1.115 213 Y CB 0.926 39.369 38.460 -0.030 0.000 1.235 213 Y HN 0.392 nan 8.280 nan 0.000 0.468 214 Y N 3.005 123.209 120.300 -0.160 0.000 2.326 214 Y HA 0.587 5.137 4.550 0.001 0.000 0.337 214 Y C -1.159 174.738 175.900 -0.005 0.000 1.023 214 Y CA -0.775 57.236 58.100 -0.149 0.000 1.143 214 Y CB 0.473 38.581 38.460 -0.586 0.000 1.183 214 Y HN 0.441 nan 8.280 nan 0.000 0.485 215 L N 7.792 128.807 121.223 -0.346 0.000 2.342 215 L HA 0.559 4.900 4.340 0.001 0.000 0.271 215 L C -1.227 175.610 176.870 -0.055 0.000 1.008 215 L CA -1.294 53.496 54.840 -0.084 0.000 0.818 215 L CB 1.727 43.824 42.059 0.064 0.000 1.296 215 L HN 0.737 nan 8.230 nan 0.000 0.427 216 Y N 0.531 120.876 120.300 0.075 0.000 2.638 216 Y HA 0.891 5.442 4.550 0.001 0.000 0.335 216 Y C -1.241 174.784 175.900 0.208 0.000 1.155 216 Y CA -1.191 56.997 58.100 0.147 0.000 1.046 216 Y CB 1.682 40.320 38.460 0.297 0.000 1.303 216 Y HN 0.669 nan 8.280 nan 0.000 0.460 217 A N 1.948 124.987 122.820 0.366 0.000 2.594 217 A HA 0.691 5.011 4.320 0.001 0.000 0.295 217 A C -2.160 175.469 177.584 0.075 0.000 1.071 217 A CA -0.737 51.414 52.037 0.190 0.000 0.685 217 A CB 1.927 20.945 19.000 0.030 0.000 1.285 217 A HN 0.902 nan 8.150 nan 0.000 0.405 218 N N 0.486 119.048 118.700 -0.230 0.000 2.310 218 N HA 0.711 5.451 4.740 0.001 0.000 0.292 218 N C -1.560 173.761 175.510 -0.314 0.000 1.049 218 N CA -0.383 52.453 53.050 -0.356 0.000 0.849 218 N CB 1.234 39.276 38.487 -0.742 0.000 1.532 218 N HN 0.490 nan 8.380 nan 0.000 0.479 219 I N 2.634 123.066 120.570 -0.229 0.000 2.534 219 I HA 0.343 4.514 4.170 0.001 0.000 0.288 219 I C -0.732 175.138 176.117 -0.412 0.000 1.077 219 I CA -0.494 60.633 61.300 -0.288 0.000 1.051 219 I CB 1.277 39.111 38.000 -0.277 0.000 1.234 219 I HN 0.544 nan 8.210 nan 0.000 0.425 220 C N 6.138 125.200 119.300 -0.397 0.000 2.411 220 C HA 0.697 5.158 4.460 0.001 0.000 0.330 220 C C -0.226 174.473 174.990 -0.486 0.000 1.224 220 C CA -0.494 58.295 59.018 -0.383 0.000 1.770 220 C CB 0.954 28.698 27.740 0.007 0.000 2.297 220 C HN 0.531 nan 8.230 nan 0.000 0.507 221 F N 3.373 123.209 119.950 -0.190 0.000 2.551 221 F HA 0.763 5.291 4.527 0.001 0.000 0.316 221 F C 0.402 176.249 175.800 0.077 0.000 1.089 221 F CA -0.645 57.389 58.000 0.057 0.000 0.915 221 F CB 1.401 40.507 39.000 0.177 0.000 1.186 221 F HN 0.558 nan 8.300 nan 0.000 0.456 222 R N 2.023 122.745 120.500 0.371 0.000 2.764 222 R HA 0.534 4.875 4.340 0.001 0.000 0.270 222 R C -2.189 174.132 176.300 0.035 0.000 1.014 222 R CA -0.700 55.452 56.100 0.086 0.000 0.904 222 R CB 2.236 32.658 30.300 0.203 0.000 1.236 222 R HN 0.865 nan 8.270 nan 0.000 0.466 223 H N 0.922 119.691 119.070 -0.501 0.000 3.042 223 H HA 0.340 4.897 4.556 0.001 0.000 0.345 223 H C -1.293 173.849 175.328 -0.311 0.000 1.052 223 H CA -0.434 55.444 56.048 -0.282 0.000 1.311 223 H CB 1.579 31.264 29.762 -0.128 0.000 1.810 223 H HN 0.816 nan 8.280 nan 0.000 0.505 224 H N 2.835 121.670 119.070 -0.392 0.000 2.459 224 H HA 0.120 4.677 4.556 0.001 0.000 0.332 224 H C 0.923 176.096 175.328 -0.259 0.000 1.094 224 H CA -0.534 55.421 56.048 -0.156 0.000 1.224 224 H CB 1.965 31.711 29.762 -0.026 0.000 1.449 224 H HN 0.662 nan 8.280 nan 0.000 0.484 225 E N 1.111 121.345 120.200 0.056 0.000 2.204 225 E HA -0.197 4.154 4.350 0.001 0.000 0.195 225 E C 1.871 178.500 176.600 0.049 0.000 0.990 225 E CA 1.583 58.028 56.400 0.075 0.000 0.821 225 E CB 0.197 29.957 29.700 0.100 0.000 0.750 225 E HN 0.777 nan 8.360 nan 0.000 0.477 226 T N -1.540 113.041 114.554 0.045 0.000 2.881 226 T HA -0.098 4.253 4.350 0.001 0.000 0.270 226 T C 1.883 176.588 174.700 0.007 0.000 1.068 226 T CA 1.587 63.697 62.100 0.016 0.000 1.131 226 T CB -0.125 68.731 68.868 -0.020 0.000 0.871 226 T HN -0.059 nan 8.240 nan 0.000 0.479 227 S N 0.538 116.236 115.700 -0.003 0.000 2.522 227 S HA 0.475 4.946 4.470 0.001 0.000 0.227 227 S C 1.321 175.946 174.600 0.042 0.000 0.986 227 S CA 0.324 58.526 58.200 0.003 0.000 0.929 227 S CB -0.451 62.736 63.200 -0.022 0.000 0.769 227 S HN 1.161 nan 8.310 nan 0.000 0.529 228 G N 0.430 109.263 108.800 0.056 0.000 2.301 228 G HA2 0.051 4.012 3.960 0.001 0.000 0.194 228 G HA3 0.051 4.012 3.960 0.001 0.000 0.194 228 G C -0.675 174.351 174.900 0.211 0.000 1.266 228 G CA -0.316 44.853 45.100 0.114 0.000 1.210 228 G HN 0.274 nan 8.290 nan 0.000 0.524 229 S N -1.207 114.636 115.700 0.238 0.000 2.671 229 S HA 0.769 5.240 4.470 0.001 0.000 0.299 229 S C 0.308 174.995 174.600 0.146 0.000 1.116 229 S CA 0.072 58.427 58.200 0.258 0.000 0.912 229 S CB 1.499 64.778 63.200 0.133 0.000 1.130 229 S HN 1.785 nan 8.310 nan 0.000 0.501 230 V N 1.476 121.370 119.914 -0.034 0.000 2.881 230 V HA 0.389 4.510 4.120 0.001 0.000 0.303 230 V C -1.329 174.724 176.094 -0.068 0.000 1.070 230 V CA -1.027 61.167 62.300 -0.177 0.000 1.074 230 V CB -0.253 31.430 31.823 -0.234 0.000 1.012 230 V HN 0.827 nan 8.190 nan 0.000 0.482 231 P HA -0.002 nan 4.420 nan 0.000 0.218 231 P C 0.410 177.687 177.300 -0.038 0.000 1.148 231 P CA 1.263 64.338 63.100 -0.043 0.000 0.822 231 P CB -0.029 31.641 31.700 -0.050 0.000 0.784 232 T N -2.362 112.159 114.554 -0.056 0.000 2.802 232 T HA 0.179 4.529 4.350 0.001 0.000 0.311 232 T C -0.132 174.542 174.700 -0.044 0.000 1.405 232 T CA -0.624 61.456 62.100 -0.034 0.000 1.016 232 T CB 1.357 70.212 68.868 -0.022 0.000 1.352 232 T HN -0.284 nan 8.240 nan 0.000 0.498 233 D N -0.282 120.118 120.400 0.000 0.000 2.104 233 D HA -0.037 4.603 4.640 0.001 0.000 0.194 233 D C -0.065 176.208 176.300 -0.044 0.000 0.994 233 D CA 1.709 55.715 54.000 0.009 0.000 0.830 233 D CB -0.153 40.698 40.800 0.086 0.000 0.959 233 D HN 0.460 nan 8.370 nan 0.000 0.452 234 Y N 0.186 120.413 120.300 -0.123 0.000 2.353 234 Y HA 0.410 4.960 4.550 0.001 0.000 0.340 234 Y C 0.011 175.783 175.900 -0.213 0.000 0.972 234 Y CA -0.488 57.510 58.100 -0.169 0.000 1.157 234 Y CB 0.586 38.965 38.460 -0.134 0.000 1.157 234 Y HN -0.164 nan 8.280 nan 0.000 0.495 235 L N 3.098 124.110 121.223 -0.351 0.000 2.331 235 L HA 0.526 4.867 4.340 0.001 0.000 0.268 235 L C -0.571 176.063 176.870 -0.393 0.000 1.015 235 L CA -0.832 53.779 54.840 -0.382 0.000 0.807 235 L CB 1.741 43.445 42.059 -0.591 0.000 1.293 235 L HN 0.443 nan 8.230 nan 0.000 0.451 236 Q N 1.843 121.428 119.800 -0.359 0.000 2.397 236 Q HA 0.495 4.836 4.340 0.001 0.000 0.260 236 Q C -1.453 174.299 176.000 -0.413 0.000 1.002 236 Q CA -0.327 55.282 55.803 -0.323 0.000 0.716 236 Q CB 1.291 29.926 28.738 -0.172 0.000 1.258 236 Q HN 0.472 nan 8.270 nan 0.000 0.477 240 Y N 4.268 124.568 120.300 -0.001 0.000 2.373 240 Y HA 0.708 5.259 4.550 0.001 0.000 0.336 240 Y C -0.110 175.738 175.900 -0.086 0.000 0.979 240 Y CA -0.981 57.098 58.100 -0.035 0.000 1.080 240 Y CB 2.353 40.790 38.460 -0.039 0.000 1.190 240 Y HN 0.447 nan 8.280 nan 0.000 0.446 241 V N 5.014 124.937 119.914 0.015 0.000 2.333 241 V HA 0.384 4.505 4.120 0.001 0.000 0.274 241 V C -0.279 175.751 176.094 -0.107 0.000 1.028 241 V CA -0.749 61.489 62.300 -0.103 0.000 0.851 241 V CB 1.030 32.769 31.823 -0.140 0.000 1.000 241 V HN 0.569 nan 8.190 nan 0.000 0.456 242 V N 5.562 125.407 119.914 -0.114 0.000 2.472 242 V HA 0.491 4.612 4.120 0.001 0.000 0.290 242 V C 0.166 176.187 176.094 -0.123 0.000 1.037 242 V CA -0.703 61.538 62.300 -0.098 0.000 0.908 242 V CB 1.822 33.602 31.823 -0.072 0.000 0.985 242 V HN 0.828 nan 8.190 nan 0.000 0.454 243 K N 2.836 123.175 120.400 -0.101 0.000 2.259 243 K HA 0.710 5.030 4.320 0.001 0.000 0.252 243 K C -1.011 175.560 176.600 -0.047 0.000 0.936 243 K CA -0.239 55.985 56.287 -0.105 0.000 0.810 243 K CB 2.089 34.496 32.500 -0.154 0.000 1.143 243 K HN 0.778 nan 8.250 nan 0.000 0.427 244 T N 0.766 115.287 114.554 -0.055 0.000 2.896 244 T HA 0.314 4.664 4.350 0.001 0.000 0.297 244 T C -1.259 173.411 174.700 -0.050 0.000 1.108 244 T CA -0.704 61.375 62.100 -0.035 0.000 1.004 244 T CB 1.672 70.524 68.868 -0.027 0.000 1.159 244 T HN 0.513 nan 8.240 nan 0.000 0.499 245 S N 0.622 116.296 115.700 -0.043 0.000 2.526 245 S HA 0.545 5.016 4.470 0.001 0.000 0.293 245 S C 0.903 175.481 174.600 -0.037 0.000 1.092 245 S CA -0.750 57.420 58.200 -0.050 0.000 0.980 245 S CB 0.802 63.965 63.200 -0.062 0.000 1.048 245 S HN 0.701 nan 8.310 nan 0.000 0.483 246 I N 4.010 124.557 120.570 -0.037 0.000 4.049 246 I HA -0.177 3.994 4.170 0.001 0.000 0.119 246 I C 1.052 177.155 176.117 -0.024 0.000 0.741 246 I CA 2.088 63.370 61.300 -0.029 0.000 0.998 246 I CB -0.462 37.519 38.000 -0.030 0.000 0.801 246 I HN 0.757 nan 8.210 nan 0.000 0.322 247 K N -0.256 120.130 120.400 -0.024 0.000 2.761 247 K HA 0.376 4.697 4.320 0.001 0.000 0.286 247 K C 0.661 177.248 176.600 -0.022 0.000 1.019 247 K CA 0.305 56.581 56.287 -0.020 0.000 1.070 247 K CB -0.053 32.437 32.500 -0.018 0.000 1.387 247 K HN 0.624 nan 8.250 nan 0.000 0.509 248 I N -2.571 117.988 120.570 -0.019 0.000 6.267 248 I HA -0.208 3.963 4.170 0.001 0.000 0.126 248 I C -2.426 173.682 176.117 -0.014 0.000 1.812 248 I CA -0.039 61.250 61.300 -0.018 0.000 2.110 248 I CB -1.702 36.282 38.000 -0.027 0.000 3.441 248 I HN 0.349 nan 8.210 nan 0.000 0.191 249 P HA 0.299 nan 4.420 nan 0.000 0.266 249 P C -0.526 176.781 177.300 0.011 0.000 1.186 249 P CA 1.044 64.141 63.100 -0.005 0.000 0.767 249 P CB 0.571 32.267 31.700 -0.008 0.000 0.820 250 S N -0.827 114.891 115.700 0.030 0.000 2.354 250 S HA 0.232 4.703 4.470 0.001 0.000 0.306 250 S C -0.673 174.004 174.600 0.129 0.000 0.900 250 S CA -1.040 57.210 58.200 0.085 0.000 0.921 250 S CB -0.857 62.428 63.200 0.141 0.000 1.209 250 S HN 0.344 nan 8.310 nan 0.000 0.433 251 S N 3.207 118.929 115.700 0.036 0.000 2.537 251 S HA 0.405 4.876 4.470 0.001 0.000 0.286 251 S C -0.329 174.246 174.600 -0.042 0.000 1.299 251 S CA -0.154 58.042 58.200 -0.006 0.000 1.067 251 S CB 0.009 63.168 63.200 -0.068 0.000 0.864 251 S HN 0.792 nan 8.310 nan 0.000 0.494 252 H N 1.985 121.013 119.070 -0.071 0.000 2.840 252 H HA 0.295 4.852 4.556 0.001 0.000 0.340 252 H C -0.833 174.450 175.328 -0.076 0.000 1.004 252 H CA -0.753 55.257 56.048 -0.065 0.000 1.288 252 H CB 1.330 31.055 29.762 -0.062 0.000 1.607 252 H HN 0.572 nan 8.280 nan 0.000 0.522 253 N N 3.453 122.135 118.700 -0.030 0.000 2.475 253 N HA 0.122 4.863 4.740 0.001 0.000 0.267 253 N C 0.171 175.679 175.510 -0.003 0.000 1.169 253 N CA 0.059 53.106 53.050 -0.005 0.000 0.947 253 N CB 0.921 39.423 38.487 0.026 0.000 1.061 253 N HN 0.408 nan 8.380 nan 0.000 0.466 257 G N 0.440 109.152 108.800 -0.146 0.000 2.684 257 G HA2 0.841 4.802 3.960 0.001 0.000 0.290 257 G HA3 0.841 4.802 3.960 0.001 0.000 0.290 257 G C -0.696 174.168 174.900 -0.060 0.000 1.425 257 G CA -0.301 44.767 45.100 -0.054 0.000 0.822 257 G HN 1.040 nan 8.290 nan 0.000 0.482 258 G N -1.510 107.315 108.800 0.042 0.000 2.356 258 G HA2 0.613 4.574 3.960 0.001 0.000 0.288 258 G HA3 0.613 4.574 3.960 0.001 0.000 0.288 258 G C -1.053 173.860 174.900 0.021 0.000 1.302 258 G CA 0.763 45.904 45.100 0.069 0.000 0.887 258 G HN 1.908 nan 8.290 nan 0.000 0.521 259 S N -1.716 113.869 115.700 -0.192 0.000 2.567 259 S HA 0.788 5.259 4.470 0.001 0.000 0.270 259 S C -0.433 173.894 174.600 -0.456 0.000 1.152 259 S CA 0.628 58.613 58.200 -0.360 0.000 0.835 259 S CB 1.353 64.162 63.200 -0.652 0.000 1.115 259 S HN 2.063 nan 8.310 nan 0.000 0.459 260 T N 1.606 115.945 114.554 -0.359 0.000 2.829 260 T HA 0.778 5.129 4.350 0.001 0.000 0.282 260 T C -1.020 173.360 174.700 -0.533 0.000 0.990 260 T CA -0.730 61.167 62.100 -0.338 0.000 1.028 260 T CB 1.122 69.961 68.868 -0.048 0.000 0.951 260 T HN 0.446 nan 8.240 nan 0.000 0.460 261 K N 2.282 122.213 120.400 -0.782 0.000 2.469 261 K HA 0.415 4.736 4.320 0.001 0.000 0.254 261 K C -1.138 174.824 176.600 -1.062 0.000 0.939 261 K CA -0.867 54.863 56.287 -0.927 0.000 0.812 261 K CB 2.158 33.865 32.500 -1.322 0.000 1.301 261 K HN 0.737 nan 8.250 nan 0.000 0.433 262 N N 1.855 120.074 118.700 -0.801 0.000 2.609 262 N HA 0.152 4.892 4.740 0.001 0.000 0.234 262 N C -1.355 174.050 175.510 -0.175 0.000 1.001 262 N CA -0.381 52.299 53.050 -0.617 0.000 0.926 262 N CB 0.326 38.561 38.487 -0.420 0.000 1.130 262 N HN 0.340 nan 8.380 nan 0.000 0.510 263 W N 3.518 124.513 121.300 -0.508 0.000 2.296 263 W HA 0.412 5.072 4.660 0.001 0.000 0.333 263 W C -0.146 176.054 176.519 -0.532 0.000 0.931 263 W CA -0.916 55.970 57.345 -0.763 0.000 1.538 263 W CB -0.449 28.538 29.460 -0.789 0.000 1.417 263 W HN 0.475 nan 8.180 nan 0.000 0.380 264 S N -0.605 115.017 115.700 -0.130 0.000 2.570 264 S HA 0.740 5.211 4.470 0.001 0.000 0.270 264 S C 0.772 175.447 174.600 0.125 0.000 1.149 264 S CA -0.169 58.044 58.200 0.022 0.000 0.837 264 S CB 1.739 64.953 63.200 0.023 0.000 1.124 264 S HN 0.861 nan 8.310 nan 0.000 0.465 265 G N 3.245 112.125 108.800 0.132 0.000 3.815 265 G HA2 -0.535 3.426 3.960 0.001 0.000 0.371 265 G HA3 -0.535 3.426 3.960 0.001 0.000 0.371 265 G C 1.139 176.129 174.900 0.149 0.000 1.813 265 G CA 1.442 46.617 45.100 0.125 0.000 1.893 265 G HN 1.038 nan 8.290 nan 0.000 0.863 266 N N 0.470 119.264 118.700 0.157 0.000 1.413 266 N HA -0.243 4.498 4.740 0.001 0.000 0.111 266 N C 0.808 176.344 175.510 0.044 0.000 0.378 266 N CA 2.233 55.366 53.050 0.138 0.000 0.787 266 N CB -0.747 37.897 38.487 0.262 0.000 0.612 266 N HN 0.806 nan 8.380 nan 0.000 1.413 267 S N -1.512 114.160 115.700 -0.047 0.000 2.548 267 S HA 0.172 4.643 4.470 0.001 0.000 0.278 267 S C 0.037 174.526 174.600 -0.185 0.000 1.150 267 S CA -0.514 57.613 58.200 -0.121 0.000 0.907 267 S CB 1.866 64.970 63.200 -0.160 0.000 1.108 267 S HN 0.400 nan 8.310 nan 0.000 0.459 268 E N 1.297 121.478 120.200 -0.031 0.000 2.492 268 E HA -0.082 4.269 4.350 0.001 0.000 0.204 268 E C -0.070 176.543 176.600 0.022 0.000 1.073 268 E CA 1.254 57.673 56.400 0.032 0.000 0.887 268 E CB -0.134 29.610 29.700 0.074 0.000 0.813 268 E HN 0.315 nan 8.360 nan 0.000 0.562 269 F N 0.961 120.709 119.950 -0.337 0.000 2.507 269 F HA 0.451 4.979 4.527 0.001 0.000 0.328 269 F C -1.116 174.265 175.800 -0.698 0.000 1.136 269 F CA -1.243 56.521 58.000 -0.394 0.000 0.930 269 F CB 1.239 40.120 39.000 -0.197 0.000 1.166 269 F HN -0.142 nan 8.300 nan 0.000 0.436 270 H N 5.577 123.830 119.070 -1.363 0.000 2.637 270 H HA 0.648 5.205 4.556 0.001 0.000 0.363 270 H C -1.625 172.761 175.328 -1.570 0.000 1.131 270 H CA -0.752 54.385 56.048 -1.519 0.000 1.183 270 H CB 2.308 30.730 29.762 -2.232 0.000 1.637 270 H HN 0.581 nan 8.280 nan 0.000 0.531 271 F N 2.673 122.092 119.950 -0.884 0.000 2.641 271 F HA 0.496 5.024 4.527 0.001 0.000 0.308 271 F C -2.174 173.865 175.800 0.398 0.000 1.105 271 F CA -0.747 57.109 58.000 -0.239 0.000 0.964 271 F CB 1.601 40.500 39.000 -0.168 0.000 1.294 271 F HN 0.570 nan 8.300 nan 0.000 0.442 272 Y N 3.532 123.543 120.300 -0.481 0.000 2.465 272 Y HA 0.538 5.089 4.550 0.001 0.000 0.323 272 Y C -1.726 173.955 175.900 -0.365 0.000 1.191 272 Y CA -0.474 57.539 58.100 -0.145 0.000 1.082 272 Y CB 1.396 39.974 38.460 0.197 0.000 1.334 272 Y HN 0.779 nan 8.280 nan 0.000 0.449 273 S N 5.732 120.870 115.700 -0.936 0.000 2.600 273 S HA 0.934 5.404 4.470 0.001 0.000 0.300 273 S C -1.273 172.831 174.600 -0.827 0.000 1.087 273 S CA -0.694 57.090 58.200 -0.694 0.000 0.965 273 S CB 2.080 65.136 63.200 -0.240 0.000 1.089 273 S HN 0.643 nan 8.310 nan 0.000 0.496 274 I N 1.674 121.987 120.570 -0.428 0.000 2.730 274 I HA 0.529 4.699 4.170 0.001 0.000 0.298 274 I C -0.651 175.402 176.117 -0.107 0.000 1.089 274 I CA -0.681 60.484 61.300 -0.224 0.000 1.041 274 I CB 2.268 40.241 38.000 -0.045 0.000 1.235 274 I HN 0.749 nan 8.210 nan 0.000 0.423 275 N N 4.301 122.982 118.700 -0.032 0.000 2.260 275 N HA 0.712 5.453 4.740 0.001 0.000 0.293 275 N C -1.780 173.772 175.510 0.070 0.000 1.058 275 N CA -0.320 52.746 53.050 0.027 0.000 0.824 275 N CB 2.918 41.438 38.487 0.055 0.000 1.551 275 N HN 0.466 nan 8.380 nan 0.000 0.475 276 V N -0.717 119.262 119.914 0.109 0.000 2.971 276 V HA 1.003 5.124 4.120 0.001 0.000 0.309 276 V C -0.048 176.154 176.094 0.181 0.000 1.130 276 V CA -0.711 61.661 62.300 0.121 0.000 0.964 276 V CB 1.346 33.217 31.823 0.080 0.000 1.029 276 V HN 0.754 nan 8.190 nan 0.000 0.427 277 G N 0.063 108.965 108.800 0.169 0.000 2.718 277 G HA2 0.927 4.888 3.960 0.001 0.000 0.295 277 G HA3 0.927 4.888 3.960 0.001 0.000 0.295 277 G C -0.566 174.337 174.900 0.005 0.000 1.421 277 G CA -0.201 44.965 45.100 0.110 0.000 0.902 277 G HN 1.747 nan 8.290 nan 0.000 0.501 278 G N -1.022 107.582 108.800 -0.327 0.000 2.519 278 G HA2 0.534 4.495 3.960 0.001 0.000 0.292 278 G HA3 0.534 4.495 3.960 0.001 0.000 0.292 278 G C -1.969 172.689 174.900 -0.403 0.000 1.507 278 G CA -0.760 44.180 45.100 -0.266 0.000 0.806 278 G HN 0.914 nan 8.290 nan 0.000 0.523 279 F N 1.446 121.089 119.950 -0.512 0.000 2.371 279 F HA 0.788 5.316 4.527 0.001 0.000 0.363 279 F C -1.012 174.481 175.800 -0.512 0.000 1.122 279 F CA -1.094 56.740 58.000 -0.276 0.000 1.129 279 F CB 0.432 39.375 39.000 -0.094 0.000 1.173 279 F HN 0.255 nan 8.300 nan 0.000 0.489 280 F N 4.076 123.945 119.950 -0.134 0.000 2.577 280 F HA 0.409 4.937 4.527 0.001 0.000 0.318 280 F C -0.394 175.338 175.800 -0.113 0.000 1.065 280 F CA -1.247 56.695 58.000 -0.095 0.000 0.929 280 F CB 1.756 40.713 39.000 -0.071 0.000 1.237 280 F HN 0.247 nan 8.300 nan 0.000 0.468 281 K N 2.944 123.463 120.400 0.198 0.000 2.258 281 K HA 0.648 4.969 4.320 0.001 0.000 0.284 281 K C -1.646 174.859 176.600 -0.159 0.000 1.051 281 K CA -0.053 56.245 56.287 0.017 0.000 0.923 281 K CB 0.461 33.023 32.500 0.103 0.000 1.046 281 K HN 0.669 nan 8.250 nan 0.000 0.474 282 L N 4.010 125.018 121.223 -0.359 0.000 2.370 282 L HA 0.587 4.928 4.340 0.001 0.000 0.266 282 L C -0.395 176.257 176.870 -0.364 0.000 1.002 282 L CA -1.241 53.367 54.840 -0.386 0.000 0.818 282 L CB 2.268 43.976 42.059 -0.585 0.000 1.325 282 L HN 0.594 nan 8.230 nan 0.000 0.418 283 R N 1.036 121.381 120.500 -0.258 0.000 2.637 283 R HA 0.651 4.991 4.340 0.001 0.000 0.291 283 R C -0.384 175.823 176.300 -0.156 0.000 0.963 283 R CA -0.427 55.557 56.100 -0.194 0.000 0.901 283 R CB 1.988 32.200 30.300 -0.147 0.000 1.160 283 R HN 0.739 nan 8.270 nan 0.000 0.457 284 A N 1.451 124.200 122.820 -0.119 0.000 2.609 284 A HA 0.328 4.649 4.320 0.001 0.000 0.232 284 A C 1.350 178.891 177.584 -0.071 0.000 1.041 284 A CA 1.312 53.302 52.037 -0.078 0.000 0.753 284 A CB -0.595 18.374 19.000 -0.052 0.000 0.966 284 A HN 1.003 nan 8.150 nan 0.000 0.510 285 G N 1.142 109.908 108.800 -0.056 0.000 2.268 285 G HA2 -0.213 3.748 3.960 0.001 0.000 0.240 285 G HA3 -0.213 3.748 3.960 0.001 0.000 0.240 285 G C 0.145 175.011 174.900 -0.057 0.000 1.010 285 G CA 0.497 45.568 45.100 -0.050 0.000 0.618 285 G HN 0.924 nan 8.290 nan 0.000 0.516 286 E N 1.112 121.264 120.200 -0.079 0.000 2.343 286 E HA 0.506 4.857 4.350 0.001 0.000 0.269 286 E C -0.156 176.403 176.600 -0.069 0.000 1.047 286 E CA -0.053 56.296 56.400 -0.085 0.000 0.874 286 E CB 0.760 30.388 29.700 -0.120 0.000 1.033 286 E HN 0.526 nan 8.360 nan 0.000 0.409 287 E N 2.109 122.275 120.200 -0.057 0.000 2.222 287 E HA 0.354 4.705 4.350 0.001 0.000 0.267 287 E C -0.651 175.921 176.600 -0.046 0.000 0.884 287 E CA -0.714 55.665 56.400 -0.035 0.000 0.764 287 E CB 1.664 31.354 29.700 -0.018 0.000 1.169 287 E HN 0.279 nan 8.360 nan 0.000 0.413 288 I N 2.220 122.777 120.570 -0.020 0.000 2.354 288 I HA 0.289 4.460 4.170 0.001 0.000 0.292 288 I C 0.323 176.397 176.117 -0.071 0.000 0.989 288 I CA -0.379 60.891 61.300 -0.050 0.000 1.188 288 I CB 0.943 38.945 38.000 0.004 0.000 1.342 288 I HN 0.467 nan 8.210 nan 0.000 0.457 289 S N 7.370 122.965 115.700 -0.175 0.000 2.661 289 S HA 0.793 5.264 4.470 0.001 0.000 0.285 289 S C -1.075 173.318 174.600 -0.346 0.000 1.138 289 S CA -0.772 57.293 58.200 -0.225 0.000 0.855 289 S CB 2.641 65.799 63.200 -0.069 0.000 1.136 289 S HN 0.377 nan 8.310 nan 0.000 0.484 290 I N 1.754 122.145 120.570 -0.298 0.000 2.498 290 I HA 0.426 4.597 4.170 0.001 0.000 0.290 290 I C -0.652 175.477 176.117 0.019 0.000 1.032 290 I CA -0.447 60.730 61.300 -0.206 0.000 1.073 290 I CB 1.716 39.522 38.000 -0.324 0.000 1.251 290 I HN 0.791 nan 8.210 nan 0.000 0.426 291 Q N 4.995 124.846 119.800 0.085 0.000 2.377 291 Q HA 0.793 5.134 4.340 0.001 0.000 0.271 291 Q C -0.772 175.389 176.000 0.268 0.000 1.077 291 Q CA -0.883 55.012 55.803 0.154 0.000 0.820 291 Q CB 3.514 32.315 28.738 0.105 0.000 1.347 291 Q HN 0.568 nan 8.270 nan 0.000 0.444 292 V N -1.854 118.204 119.914 0.239 0.000 3.159 292 V HA 0.830 4.950 4.120 0.001 0.000 0.308 292 V C -0.317 175.928 176.094 0.252 0.000 1.190 292 V CA -0.735 61.734 62.300 0.281 0.000 1.037 292 V CB 1.830 33.833 31.823 0.299 0.000 1.060 292 V HN 0.927 nan 8.190 nan 0.000 0.437 293 S N 1.015 116.852 115.700 0.228 0.000 2.713 293 S HA 0.451 4.922 4.470 0.001 0.000 0.277 293 S C 0.281 174.944 174.600 0.106 0.000 1.168 293 S CA 0.293 58.566 58.200 0.122 0.000 0.994 293 S CB 0.178 63.396 63.200 0.030 0.000 1.054 293 S HN 1.462 nan 8.310 nan 0.000 0.555 294 N N 1.413 120.136 118.700 0.039 0.000 2.718 294 N HA -0.108 4.633 4.740 0.001 0.000 0.268 294 N C -2.000 173.629 175.510 0.200 0.000 0.965 294 N CA 0.782 53.861 53.050 0.049 0.000 0.817 294 N CB -0.719 37.708 38.487 -0.100 0.000 0.914 294 N HN 0.575 nan 8.380 nan 0.000 0.558 295 P HA -0.165 nan 4.420 nan 0.000 0.225 295 P C 1.012 178.400 177.300 0.145 0.000 1.148 295 P CA 1.234 64.438 63.100 0.173 0.000 0.779 295 P CB 0.143 31.901 31.700 0.097 0.000 0.780 296 S N -1.255 114.528 115.700 0.138 0.000 2.603 296 S HA 0.063 4.534 4.470 0.001 0.000 0.220 296 S C 1.572 176.286 174.600 0.190 0.000 0.967 296 S CA 0.095 58.373 58.200 0.130 0.000 0.920 296 S CB -1.096 62.166 63.200 0.103 0.000 0.773 296 S HN 0.108 nan 8.310 nan 0.000 0.529 297 L N 0.803 122.186 121.223 0.267 0.000 2.640 297 L HA 0.419 4.760 4.340 0.001 0.000 0.230 297 L C 0.345 177.427 176.870 0.354 0.000 1.123 297 L CA -0.253 54.804 54.840 0.361 0.000 0.900 297 L CB -0.048 42.272 42.059 0.436 0.000 1.146 297 L HN 0.251 nan 8.230 nan 0.000 0.484 298 L N 0.781 122.139 121.223 0.225 0.000 2.529 298 L HA -0.067 4.274 4.340 0.001 0.000 0.287 298 L C 0.486 177.405 176.870 0.082 0.000 1.241 298 L CA 0.378 55.238 54.840 0.033 0.000 0.857 298 L CB 0.115 42.149 42.059 -0.042 0.000 1.113 298 L HN 0.071 nan 8.230 nan 0.000 0.504 299 D N 4.332 124.764 120.400 0.053 0.000 2.295 299 D HA 0.147 4.788 4.640 0.001 0.000 0.248 299 D C -1.669 174.701 176.300 0.116 0.000 1.154 299 D CA -1.674 52.418 54.000 0.154 0.000 0.857 299 D CB 1.854 42.795 40.800 0.235 0.000 1.117 299 D HN 0.243 nan 8.370 nan 0.000 0.468 300 P HA 0.021 nan 4.420 nan 0.000 0.231 300 P C -0.173 177.216 177.300 0.148 0.000 1.168 300 P CA 0.121 63.285 63.100 0.107 0.000 0.779 300 P CB 0.366 32.124 31.700 0.096 0.000 0.844 301 D N 0.598 121.101 120.400 0.171 0.000 2.443 301 D HA -0.059 4.582 4.640 0.001 0.000 0.239 301 D C 1.611 178.062 176.300 0.251 0.000 1.136 301 D CA 0.260 54.373 54.000 0.189 0.000 0.879 301 D CB 0.515 41.425 40.800 0.183 0.000 1.195 301 D HN 0.288 nan 8.370 nan 0.000 0.443 302 Q N 1.261 121.207 119.800 0.243 0.000 2.291 302 Q HA -0.170 4.171 4.340 0.001 0.000 0.206 302 Q C 0.479 176.763 176.000 0.473 0.000 0.976 302 Q CA 1.227 57.223 55.803 0.322 0.000 0.875 302 Q CB 0.048 28.886 28.738 0.167 0.000 0.927 302 Q HN 0.461 nan 8.270 nan 0.000 0.450 303 D N -0.187 120.472 120.400 0.433 0.000 2.350 303 D HA 0.080 4.720 4.640 0.001 0.000 0.213 303 D C 1.368 177.985 176.300 0.527 0.000 1.031 303 D CA 0.700 54.996 54.000 0.493 0.000 0.861 303 D CB 0.292 41.321 40.800 0.382 0.000 0.926 303 D HN 0.357 nan 8.370 nan 0.000 0.520 304 A N 0.318 123.394 122.820 0.425 0.000 1.942 304 A HA 0.193 4.513 4.320 0.001 0.000 0.209 304 A C 1.037 178.735 177.584 0.190 0.000 1.214 304 A CA 0.501 52.730 52.037 0.320 0.000 0.686 304 A CB 0.095 19.269 19.000 0.290 0.000 0.871 304 A HN 0.162 nan 8.150 nan 0.000 0.460 305 T N 0.599 115.299 114.554 0.244 0.000 2.847 305 T HA 0.602 4.953 4.350 0.001 0.000 0.291 305 T C -1.044 173.907 174.700 0.419 0.000 0.998 305 T CA -0.252 61.948 62.100 0.166 0.000 0.967 305 T CB 0.647 69.590 68.868 0.126 0.000 0.954 305 T HN 0.489 nan 8.240 nan 0.000 0.441 306 Y N 1.228 121.756 120.300 0.380 0.000 2.750 306 Y HA 0.825 5.376 4.550 0.001 0.000 0.335 306 Y C -1.737 174.232 175.900 0.115 0.000 1.252 306 Y CA -2.619 55.637 58.100 0.260 0.000 1.064 306 Y CB 0.953 39.473 38.460 0.099 0.000 1.321 306 Y HN 0.633 nan 8.280 nan 0.000 0.451 307 F N -0.534 119.316 119.950 -0.168 0.000 2.693 307 F HA 0.996 5.523 4.527 0.001 0.000 0.309 307 F C -0.664 174.830 175.800 -0.510 0.000 1.129 307 F CA -0.590 57.197 58.000 -0.354 0.000 0.948 307 F CB 1.728 40.394 39.000 -0.556 0.000 1.315 307 F HN 1.148 nan 8.300 nan 0.000 0.447 308 G N 0.397 108.671 108.800 -0.876 0.000 2.488 308 G HA2 0.885 4.845 3.960 0.001 0.000 0.301 308 G HA3 0.885 4.845 3.960 0.001 0.000 0.301 308 G C -2.315 172.259 174.900 -0.544 0.000 1.339 308 G CA -0.401 44.212 45.100 -0.812 0.000 0.803 308 G HN 1.832 nan 8.290 nan 0.000 0.482 309 A N -1.102 121.692 122.820 -0.042 0.000 2.608 309 A HA 0.924 5.245 4.320 0.001 0.000 0.292 309 A C -1.583 176.232 177.584 0.385 0.000 1.066 309 A CA -0.406 51.735 52.037 0.174 0.000 0.676 309 A CB 1.191 20.288 19.000 0.163 0.000 1.277 309 A HN 2.235 nan 8.150 nan 0.000 0.413 310 F N -0.483 119.566 119.950 0.166 0.000 2.604 310 F HA 0.685 5.212 4.527 0.001 0.000 0.316 310 F C -0.610 175.074 175.800 -0.192 0.000 1.136 310 F CA -0.847 57.170 58.000 0.029 0.000 0.989 310 F CB 1.407 40.500 39.000 0.155 0.000 1.258 310 F HN 0.646 nan 8.300 nan 0.000 0.451 311 K N 2.392 122.543 120.400 -0.415 0.000 2.401 311 K HA 0.423 4.744 4.320 0.001 0.000 0.278 311 K C -0.241 176.420 176.600 0.102 0.000 1.018 311 K CA -0.208 55.789 56.287 -0.483 0.000 0.981 311 K CB 1.353 33.579 32.500 -0.456 0.000 0.933 311 K HN 0.747 nan 8.250 nan 0.000 0.477 312 V N 3.374 123.425 119.914 0.229 0.000 3.212 312 V HA -0.012 4.109 4.120 0.001 0.000 0.244 312 V C 0.172 176.458 176.094 0.320 0.000 1.151 312 V CA 0.639 63.143 62.300 0.340 0.000 1.119 312 V CB -0.194 31.923 31.823 0.491 0.000 0.838 312 V HN 0.958 nan 8.190 nan 0.000 0.470 313 Q N -0.562 119.449 119.800 0.353 0.000 2.687 313 Q HA 0.391 4.732 4.340 0.001 0.000 0.295 313 Q C -2.160 174.009 176.000 0.282 0.000 0.920 313 Q CA -0.948 55.049 55.803 0.324 0.000 0.766 313 Q CB 1.343 30.314 28.738 0.388 0.000 1.467 313 Q HN 0.231 nan 8.270 nan 0.000 0.415 314 D N 0.851 121.366 120.400 0.191 0.000 2.329 314 D HA 0.314 4.955 4.640 0.001 0.000 0.246 314 D C 0.107 176.385 176.300 -0.037 0.000 1.111 314 D CA -0.456 53.585 54.000 0.068 0.000 0.941 314 D CB 0.705 41.541 40.800 0.060 0.000 1.169 314 D HN 0.372 nan 8.370 nan 0.000 0.441 315 I N 1.940 122.374 120.570 -0.227 0.000 2.741 315 I HA 0.067 4.238 4.170 0.001 0.000 0.288 315 I C 0.064 176.122 176.117 -0.097 0.000 1.192 315 I CA 0.705 61.763 61.300 -0.403 0.000 1.426 315 I CB -0.792 36.997 38.000 -0.351 0.000 1.367 315 I HN 0.617 nan 8.210 nan 0.000 0.563 316 D N 0.000 120.438 120.400 0.064 0.000 6.856 316 D HA 0.000 4.641 4.640 0.001 0.000 0.175 316 D CA 0.000 54.123 54.000 0.205 0.000 0.868 316 D CB 0.000 40.932 40.800 0.220 0.000 0.688 316 D HN 0.000 nan 8.370 nan 0.000 0.683