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 1s55_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 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 0.000 177.619 177.584 0.058 0.000 1.274 161 A CA 0.000 52.069 52.037 0.054 0.000 0.836 161 A CB 0.000 19.014 19.000 0.024 0.000 0.831 162 Q N 1.126 120.986 119.800 0.100 0.000 2.269 162 Q HA 0.122 4.462 4.340 -0.001 0.000 0.300 162 Q C -2.344 173.741 176.000 0.142 0.000 1.070 162 Q CA -0.448 55.423 55.803 0.114 0.000 0.957 162 Q CB 0.144 28.969 28.738 0.144 0.000 1.131 162 Q HN 0.428 nan 8.270 nan 0.000 0.377 163 P HA 0.084 nan 4.420 nan 0.000 0.268 163 P C -0.889 176.574 177.300 0.272 0.000 1.205 163 P CA 0.208 63.361 63.100 0.088 0.000 0.771 163 P CB 0.365 32.204 31.700 0.231 0.000 0.858 164 F N -0.042 120.038 119.950 0.216 0.000 2.807 164 F HA 0.823 5.350 4.527 -0.001 0.000 0.316 164 F C -2.003 173.898 175.800 0.169 0.000 1.162 164 F CA -1.687 56.462 58.000 0.248 0.000 0.910 164 F CB 0.523 39.660 39.000 0.228 0.000 1.314 164 F HN 0.479 nan 8.300 nan 0.000 0.454 165 A N 1.066 124.212 122.820 0.545 0.000 2.582 165 A HA 0.639 4.959 4.320 -0.001 0.000 0.297 165 A C -2.476 175.249 177.584 0.235 0.000 1.059 165 A CA -0.503 51.714 52.037 0.299 0.000 0.705 165 A CB 1.088 20.096 19.000 0.013 0.000 1.279 165 A HN 1.534 nan 8.150 nan 0.000 0.404 166 H N 1.792 120.919 119.070 0.095 0.000 3.108 166 H HA 0.597 5.153 4.556 -0.001 0.000 0.301 166 H C -1.546 173.801 175.328 0.031 0.000 1.139 166 H CA -0.290 55.789 56.048 0.053 0.000 1.552 166 H CB 0.440 30.295 29.762 0.154 0.000 1.663 166 H HN 0.584 nan 8.280 nan 0.000 0.517 167 L N 4.028 124.993 121.223 -0.430 0.000 2.307 167 L HA 0.501 4.840 4.340 -0.001 0.000 0.282 167 L C 0.292 177.221 176.870 0.099 0.000 1.051 167 L CA -0.857 53.870 54.840 -0.189 0.000 0.804 167 L CB 1.673 43.446 42.059 -0.478 0.000 1.197 167 L HN 0.632 nan 8.230 nan 0.000 0.431 168 T N -0.045 114.771 114.554 0.438 0.000 2.855 168 T HA 0.512 4.861 4.350 -0.001 0.000 0.281 168 T C -0.143 174.940 174.700 0.638 0.000 1.007 168 T CA -0.693 61.757 62.100 0.584 0.000 1.009 168 T CB 2.027 71.170 68.868 0.457 0.000 0.983 168 T HN 0.466 nan 8.240 nan 0.000 0.455 169 I N 2.656 123.449 120.570 0.372 0.000 2.752 169 I HA 0.116 4.285 4.170 -0.001 0.000 0.287 169 I C 0.180 176.151 176.117 -0.244 0.000 1.188 169 I CA -0.065 61.051 61.300 -0.306 0.000 1.427 169 I CB 0.423 38.187 38.000 -0.394 0.000 1.365 169 I HN 0.699 nan 8.210 nan 0.000 0.585 170 N N 6.366 124.732 118.700 -0.557 0.000 2.546 170 N HA 0.282 5.022 4.740 -0.001 0.000 0.238 170 N C 0.415 175.754 175.510 -0.285 0.000 0.984 170 N CA -0.028 52.667 53.050 -0.593 0.000 0.935 170 N CB 1.591 39.528 38.487 -0.917 0.000 1.122 170 N HN 0.748 nan 8.380 nan 0.000 0.510 171 A N 3.307 126.066 122.820 -0.101 0.000 2.070 171 A HA -0.046 4.273 4.320 -0.001 0.000 0.220 171 A C 1.763 179.319 177.584 -0.047 0.000 1.159 171 A CA 1.444 53.444 52.037 -0.062 0.000 0.656 171 A CB -0.389 18.616 19.000 0.008 0.000 0.800 171 A HN 0.681 nan 8.150 nan 0.000 0.453 172 A N -1.182 121.621 122.820 -0.028 0.000 2.276 172 A HA 0.248 4.568 4.320 -0.001 0.000 0.205 172 A C 1.382 178.940 177.584 -0.043 0.000 1.234 172 A CA 1.347 53.378 52.037 -0.010 0.000 0.797 172 A CB -0.506 18.514 19.000 0.034 0.000 0.769 172 A HN 0.676 nan 8.150 nan 0.000 0.491 173 S N -0.556 115.095 115.700 -0.081 0.000 3.041 173 S HA 0.172 4.642 4.470 -0.001 0.000 0.244 173 S C -0.104 174.437 174.600 -0.099 0.000 0.837 173 S CA -0.332 57.818 58.200 -0.084 0.000 1.206 173 S CB -0.676 62.462 63.200 -0.103 0.000 1.218 173 S HN 0.563 nan 8.310 nan 0.000 0.591 174 I N 3.074 123.587 120.570 -0.093 0.000 2.671 174 I HA 0.398 4.568 4.170 -0.001 0.000 0.285 174 I C -1.963 174.124 176.117 -0.049 0.000 1.148 174 I CA -2.767 58.480 61.300 -0.089 0.000 1.386 174 I CB -1.425 36.536 38.000 -0.066 0.000 1.406 174 I HN 0.077 nan 8.210 nan 0.000 0.540 175 P HA 0.151 nan 4.420 nan 0.000 0.272 175 P C -0.150 177.145 177.300 -0.007 0.000 1.223 175 P CA -0.297 62.788 63.100 -0.024 0.000 0.784 175 P CB 1.035 32.720 31.700 -0.024 0.000 0.923 176 S N 0.309 116.008 115.700 -0.002 0.000 2.652 176 S HA 0.696 5.165 4.470 -0.001 0.000 0.270 176 S C 0.160 174.757 174.600 -0.004 0.000 1.243 176 S CA 0.656 58.858 58.200 0.003 0.000 0.999 176 S CB -0.062 63.140 63.200 0.004 0.000 0.973 176 S HN 1.030 nan 8.310 nan 0.000 0.544 177 G N 1.083 109.873 108.800 -0.016 0.000 2.381 177 G HA2 0.060 4.020 3.960 -0.001 0.000 0.672 177 G HA3 0.060 4.020 3.960 -0.001 0.000 0.672 177 G C -0.064 174.795 174.900 -0.067 0.000 1.324 177 G CA -0.024 45.044 45.100 -0.053 0.000 0.975 177 G HN 0.852 nan 8.290 nan 0.000 0.593 178 S N -0.416 115.187 115.700 -0.161 0.000 2.604 178 S HA 0.269 4.738 4.470 -0.001 0.000 0.235 178 S C 0.606 175.148 174.600 -0.096 0.000 1.043 178 S CA -0.111 57.999 58.200 -0.150 0.000 0.997 178 S CB 0.127 63.196 63.200 -0.217 0.000 0.956 178 S HN 0.693 nan 8.310 nan 0.000 0.535 179 H N 2.499 121.562 119.070 -0.011 0.000 2.603 179 H HA 0.272 4.827 4.556 -0.001 0.000 0.370 179 H C 0.402 175.726 175.328 -0.007 0.000 1.225 179 H CA -0.077 55.961 56.048 -0.018 0.000 1.410 179 H CB 0.321 30.067 29.762 -0.026 0.000 1.495 179 H HN 0.104 nan 8.280 nan 0.000 0.602 180 K N 1.889 122.365 120.400 0.127 0.000 2.395 180 K HA 0.191 4.510 4.320 -0.001 0.000 0.283 180 K C -0.586 176.020 176.600 0.010 0.000 1.068 180 K CA -0.105 56.206 56.287 0.039 0.000 1.039 180 K CB -0.315 32.140 32.500 -0.075 0.000 0.924 180 K HN 0.409 nan 8.250 nan 0.000 0.468 181 V N 0.580 120.512 119.914 0.030 0.000 3.078 181 V HA 0.473 4.593 4.120 -0.001 0.000 0.311 181 V C -0.414 175.688 176.094 0.013 0.000 1.138 181 V CA -0.975 61.331 62.300 0.011 0.000 1.007 181 V CB 1.859 33.696 31.823 0.024 0.000 1.045 181 V HN 0.611 nan 8.190 nan 0.000 0.432 182 T N 3.878 118.431 114.554 -0.002 0.000 2.889 182 T HA 0.599 4.948 4.350 -0.001 0.000 0.291 182 T C -0.109 174.610 174.700 0.031 0.000 0.995 182 T CA -0.169 61.938 62.100 0.011 0.000 1.092 182 T CB 0.766 69.630 68.868 -0.007 0.000 0.954 182 T HN 0.615 nan 8.240 nan 0.000 0.506 183 L N 2.947 124.218 121.223 0.080 0.000 2.292 183 L HA 0.355 4.695 4.340 -0.001 0.000 0.284 183 L C 1.124 178.088 176.870 0.157 0.000 1.065 183 L CA -0.381 54.493 54.840 0.057 0.000 0.806 183 L CB 1.301 43.402 42.059 0.071 0.000 1.175 183 L HN 0.831 nan 8.230 nan 0.000 0.431 184 S N -0.905 114.806 115.700 0.019 0.000 2.666 184 S HA 0.085 4.555 4.470 -0.001 0.000 0.239 184 S C 0.464 175.078 174.600 0.022 0.000 1.031 184 S CA -0.435 57.820 58.200 0.093 0.000 1.015 184 S CB 0.597 63.822 63.200 0.041 0.000 0.981 184 S HN 0.443 nan 8.310 nan 0.000 0.547 185 S N 1.438 116.993 115.700 -0.241 0.000 2.528 185 S HA 0.655 5.124 4.470 -0.001 0.000 0.303 185 S C -1.610 172.645 174.600 -0.576 0.000 1.123 185 S CA -0.608 57.406 58.200 -0.310 0.000 1.138 185 S CB -0.076 62.937 63.200 -0.312 0.000 0.984 185 S HN 0.515 nan 8.310 nan 0.000 0.474 186 W N 2.919 124.150 121.300 -0.115 0.000 2.962 186 W HA 0.531 5.190 4.660 -0.001 0.000 0.341 186 W C -0.974 175.485 176.519 -0.101 0.000 1.155 186 W CA -0.970 56.319 57.345 -0.094 0.000 1.165 186 W CB 0.951 30.468 29.460 0.095 0.000 1.435 186 W HN 0.455 nan 8.180 nan 0.000 0.546 187 Y N 2.149 122.683 120.300 0.390 0.000 2.334 187 Y HA 0.165 4.715 4.550 -0.001 0.000 0.328 187 Y C 1.519 177.597 175.900 0.297 0.000 1.130 187 Y CA -0.435 57.830 58.100 0.276 0.000 1.163 187 Y CB 1.191 39.744 38.460 0.155 0.000 1.207 187 Y HN 0.533 nan 8.280 nan 0.000 0.471 188 H N -0.790 118.457 119.070 0.294 0.000 3.170 188 H HA 0.219 4.774 4.556 -0.001 0.000 0.264 188 H C -0.736 174.690 175.328 0.164 0.000 1.113 188 H CA 0.070 56.230 56.048 0.187 0.000 1.194 188 H CB 1.012 30.850 29.762 0.127 0.000 1.553 188 H HN 0.562 nan 8.280 nan 0.000 0.538 189 D N 1.400 121.647 120.400 -0.255 0.000 2.714 189 D HA 0.190 4.829 4.640 -0.001 0.000 0.264 189 D C -0.773 175.446 176.300 -0.136 0.000 1.231 189 D CA -0.204 53.681 54.000 -0.191 0.000 0.802 189 D CB 0.855 41.463 40.800 -0.321 0.000 1.319 189 D HN 0.641 nan 8.370 nan 0.000 0.528 190 R N 0.112 120.565 120.500 -0.079 0.000 2.979 190 R HA 0.503 4.843 4.340 -0.001 0.000 0.245 190 R C 0.413 176.628 176.300 -0.141 0.000 1.104 190 R CA -0.349 55.662 56.100 -0.148 0.000 1.056 190 R CB 0.204 30.334 30.300 -0.284 0.000 1.265 190 R HN 0.166 nan 8.270 nan 0.000 0.470 191 G N 2.668 111.346 108.800 -0.203 0.000 2.556 191 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.283 191 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.283 191 G C 0.240 175.093 174.900 -0.078 0.000 1.177 191 G CA 0.413 45.279 45.100 -0.391 0.000 0.978 191 G HN 0.799 nan 8.290 nan 0.000 0.554 192 W N 1.468 122.811 121.300 0.071 0.000 2.678 192 W HA 0.495 5.155 4.660 -0.001 0.000 0.256 192 W C 2.020 178.671 176.519 0.219 0.000 1.280 192 W CA -0.143 57.261 57.345 0.098 0.000 1.345 192 W CB 0.030 29.551 29.460 0.101 0.000 1.118 192 W HN 0.770 nan 8.180 nan 0.000 0.629 193 A N 2.800 125.851 122.820 0.385 0.000 2.476 193 A HA 0.215 4.535 4.320 -0.001 0.000 0.275 193 A C 0.347 178.093 177.584 0.269 0.000 1.133 193 A CA 0.231 52.464 52.037 0.327 0.000 0.797 193 A CB -0.421 18.739 19.000 0.266 0.000 1.081 193 A HN 0.351 nan 8.150 nan 0.000 0.510 194 K N 1.950 122.541 120.400 0.319 0.000 2.372 194 K HA 0.893 5.212 4.320 -0.001 0.000 0.251 194 K C -1.124 175.679 176.600 0.337 0.000 1.055 194 K CA -0.940 55.538 56.287 0.319 0.000 0.879 194 K CB 1.647 34.369 32.500 0.370 0.000 1.384 194 K HN 0.380 nan 8.250 nan 0.000 0.465 195 I N 0.094 120.854 120.570 0.316 0.000 2.763 195 I HA 0.304 4.474 4.170 -0.001 0.000 0.292 195 I C -2.008 173.994 176.117 -0.192 0.000 1.610 195 I CA 0.135 61.498 61.300 0.106 0.000 1.002 195 I CB 2.191 40.268 38.000 0.128 0.000 1.416 195 I HN 0.879 nan 8.210 nan 0.000 0.479 196 S N 6.026 121.401 115.700 -0.541 0.000 2.563 196 S HA 0.404 4.874 4.470 -0.001 0.000 0.279 196 S C 0.220 174.571 174.600 -0.415 0.000 1.155 196 S CA 0.051 57.879 58.200 -0.620 0.000 0.928 196 S CB 0.881 63.348 63.200 -1.222 0.000 1.107 196 S HN 0.867 nan 8.310 nan 0.000 0.462 197 N N 1.703 120.278 118.700 -0.208 0.000 2.857 197 N HA -0.182 4.557 4.740 -0.001 0.000 0.242 197 N C -0.493 174.976 175.510 -0.068 0.000 0.983 197 N CA 2.016 55.003 53.050 -0.105 0.000 0.934 197 N CB -1.069 37.371 38.487 -0.078 0.000 1.115 197 N HN 0.779 nan 8.380 nan 0.000 0.593 198 M N 0.456 120.000 119.600 -0.094 0.000 2.598 198 M HA 0.326 4.806 4.480 -0.001 0.000 0.317 198 M C 0.354 176.612 176.300 -0.070 0.000 1.179 198 M CA -0.547 54.713 55.300 -0.067 0.000 0.936 198 M CB 2.154 34.719 32.600 -0.059 0.000 1.713 198 M HN 0.161 nan 8.290 nan 0.000 0.460 199 T N 0.154 114.667 114.554 -0.068 0.000 2.885 199 T HA 0.746 5.096 4.350 -0.001 0.000 0.285 199 T C -1.092 173.560 174.700 -0.080 0.000 1.019 199 T CA -0.879 61.178 62.100 -0.073 0.000 1.010 199 T CB 1.826 70.659 68.868 -0.060 0.000 1.022 199 T HN 0.505 nan 8.240 nan 0.000 0.466 200 L N 1.844 123.001 121.223 -0.109 0.000 2.341 200 L HA 0.736 5.075 4.340 -0.001 0.000 0.278 200 L C -0.657 176.167 176.870 -0.077 0.000 1.005 200 L CA -0.250 54.535 54.840 -0.091 0.000 0.818 200 L CB 2.178 44.164 42.059 -0.121 0.000 1.259 200 L HN 0.849 nan 8.230 nan 0.000 0.418 201 S N 4.884 120.569 115.700 -0.026 0.000 2.395 201 S HA 0.436 4.906 4.470 -0.001 0.000 0.207 201 S C -0.854 173.761 174.600 0.025 0.000 1.454 201 S CA -0.595 57.598 58.200 -0.012 0.000 1.211 201 S CB -0.078 63.112 63.200 -0.017 0.000 1.093 201 S HN 0.715 nan 8.310 nan 0.000 0.472 202 N N 2.239 120.968 118.700 0.048 0.000 2.573 202 N HA -0.170 4.569 4.740 -0.001 0.000 0.280 202 N C 0.836 176.437 175.510 0.150 0.000 1.187 202 N CA 1.097 54.198 53.050 0.086 0.000 0.717 202 N CB -1.046 37.467 38.487 0.044 0.000 0.899 202 N HN 1.212 nan 8.380 nan 0.000 0.546 203 G N -0.099 108.883 108.800 0.304 0.000 2.283 203 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.280 203 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.280 203 G C 0.129 175.126 174.900 0.161 0.000 1.029 203 G CA 1.139 46.502 45.100 0.437 0.000 0.840 203 G HN 0.693 nan 8.290 nan 0.000 0.505 204 K N -0.256 120.201 120.400 0.095 0.000 2.701 204 K HA 0.549 4.869 4.320 -0.001 0.000 0.212 204 K C -0.154 176.453 176.600 0.012 0.000 1.035 204 K CA -0.966 55.336 56.287 0.025 0.000 1.048 204 K CB 0.362 32.864 32.500 0.005 0.000 1.234 204 K HN 0.237 nan 8.250 nan 0.000 0.540 205 L N 3.617 124.860 121.223 0.035 0.000 2.456 205 L HA 0.306 4.646 4.340 -0.001 0.000 0.277 205 L C -0.206 176.629 176.870 -0.058 0.000 1.124 205 L CA 0.533 55.370 54.840 -0.005 0.000 0.880 205 L CB 0.149 42.225 42.059 0.029 0.000 1.192 205 L HN 0.561 nan 8.230 nan 0.000 0.463 206 R N 3.979 124.437 120.500 -0.070 0.000 2.297 206 R HA 0.524 4.864 4.340 -0.001 0.000 0.308 206 R C -1.211 175.023 176.300 -0.110 0.000 1.029 206 R CA -0.726 55.322 56.100 -0.086 0.000 0.929 206 R CB 1.091 31.352 30.300 -0.066 0.000 1.046 206 R HN 0.540 nan 8.270 nan 0.000 0.461 207 V N 5.175 125.001 119.914 -0.147 0.000 2.498 207 V HA 0.102 4.222 4.120 -0.001 0.000 0.279 207 V C 0.435 176.470 176.094 -0.097 0.000 1.048 207 V CA -0.293 61.899 62.300 -0.179 0.000 0.967 207 V CB 1.450 33.092 31.823 -0.301 0.000 0.988 207 V HN 0.867 nan 8.190 nan 0.000 0.473 208 N N 2.783 121.454 118.700 -0.048 0.000 2.294 208 N HA 0.065 4.805 4.740 -0.001 0.000 0.186 208 N C 0.350 175.864 175.510 0.007 0.000 1.107 208 N CA 0.159 53.195 53.050 -0.022 0.000 0.884 208 N CB 0.887 39.364 38.487 -0.018 0.000 1.030 208 N HN 0.755 nan 8.380 nan 0.000 0.482 209 Q N 1.326 121.158 119.800 0.053 0.000 2.321 209 Q HA 0.218 4.557 4.340 -0.001 0.000 0.270 209 Q C -1.596 174.485 176.000 0.135 0.000 1.032 209 Q CA -0.634 55.221 55.803 0.086 0.000 0.784 209 Q CB 1.404 30.205 28.738 0.105 0.000 1.264 209 Q HN -0.089 nan 8.270 nan 0.000 0.448 210 D N 1.863 122.300 120.400 0.062 0.000 2.423 210 D HA 0.515 5.154 4.640 -0.001 0.000 0.238 210 D C 0.139 176.491 176.300 0.086 0.000 1.142 210 D CA 1.269 55.291 54.000 0.036 0.000 0.884 210 D CB 1.162 41.946 40.800 -0.025 0.000 1.199 210 D HN 0.793 nan 8.370 nan 0.000 0.438 211 G N -0.223 108.606 108.800 0.049 0.000 2.321 211 G HA2 0.264 4.224 3.960 -0.001 0.000 0.298 211 G HA3 0.264 4.224 3.960 -0.001 0.000 0.298 211 G C -1.668 173.166 174.900 -0.110 0.000 1.385 211 G CA -1.084 43.993 45.100 -0.037 0.000 0.856 211 G HN 0.225 nan 8.290 nan 0.000 0.584 212 F N 0.914 120.832 119.950 -0.052 0.000 2.404 212 F HA 0.631 5.158 4.527 -0.001 0.000 0.358 212 F C -0.155 175.452 175.800 -0.321 0.000 1.120 212 F CA -0.206 57.628 58.000 -0.276 0.000 1.144 212 F CB 1.126 39.843 39.000 -0.473 0.000 1.133 212 F HN 0.307 nan 8.300 nan 0.000 0.495 213 Y N 2.058 122.195 120.300 -0.272 0.000 2.509 213 Y HA 0.356 4.905 4.550 -0.001 0.000 0.341 213 Y C -0.754 175.027 175.900 -0.199 0.000 1.038 213 Y CA -1.589 56.401 58.100 -0.183 0.000 1.089 213 Y CB 1.163 39.563 38.460 -0.101 0.000 1.241 213 Y HN 0.431 nan 8.280 nan 0.000 0.468 214 Y N 3.298 123.455 120.300 -0.239 0.000 2.328 214 Y HA 0.625 5.175 4.550 -0.001 0.000 0.337 214 Y C -1.216 174.643 175.900 -0.068 0.000 1.008 214 Y CA -0.923 57.076 58.100 -0.168 0.000 1.129 214 Y CB 0.507 38.694 38.460 -0.455 0.000 1.185 214 Y HN 0.483 nan 8.280 nan 0.000 0.476 215 L N 7.445 128.487 121.223 -0.302 0.000 2.334 215 L HA 0.565 4.904 4.340 -0.001 0.000 0.273 215 L C -1.232 175.574 176.870 -0.105 0.000 1.013 215 L CA -1.257 53.499 54.840 -0.139 0.000 0.816 215 L CB 1.647 43.674 42.059 -0.053 0.000 1.278 215 L HN 0.717 nan 8.230 nan 0.000 0.431 216 Y N 0.399 120.751 120.300 0.087 0.000 2.656 216 Y HA 0.887 5.436 4.550 -0.001 0.000 0.334 216 Y C -1.246 174.802 175.900 0.245 0.000 1.179 216 Y CA -1.371 56.829 58.100 0.167 0.000 1.050 216 Y CB 1.642 40.299 38.460 0.328 0.000 1.308 216 Y HN 0.648 nan 8.280 nan 0.000 0.456 217 A N 1.955 125.039 122.820 0.440 0.000 2.540 217 A HA 0.637 4.956 4.320 -0.001 0.000 0.297 217 A C -2.194 175.465 177.584 0.125 0.000 1.056 217 A CA -0.676 51.529 52.037 0.280 0.000 0.700 217 A CB 1.651 20.720 19.000 0.114 0.000 1.280 217 A HN 0.893 nan 8.150 nan 0.000 0.398 218 N N 0.981 119.590 118.700 -0.151 0.000 2.504 218 N HA 0.653 5.393 4.740 -0.001 0.000 0.280 218 N C -1.772 173.568 175.510 -0.283 0.000 1.052 218 N CA -0.189 52.671 53.050 -0.316 0.000 0.887 218 N CB 0.823 38.885 38.487 -0.708 0.000 1.323 218 N HN 0.465 nan 8.380 nan 0.000 0.509 219 I N 2.883 123.357 120.570 -0.159 0.000 2.406 219 I HA 0.380 4.550 4.170 -0.001 0.000 0.290 219 I C -0.624 175.315 176.117 -0.298 0.000 0.999 219 I CA -0.531 60.642 61.300 -0.211 0.000 1.124 219 I CB 1.366 39.251 38.000 -0.192 0.000 1.289 219 I HN 0.526 nan 8.210 nan 0.000 0.441 220 C N 6.348 125.447 119.300 -0.335 0.000 2.351 220 C HA 0.625 5.085 4.460 -0.001 0.000 0.326 220 C C -0.304 174.401 174.990 -0.475 0.000 1.272 220 C CA -0.681 58.130 59.018 -0.344 0.000 1.650 220 C CB -0.159 27.542 27.740 -0.065 0.000 2.257 220 C HN 0.459 nan 8.230 nan 0.000 0.505 221 F N 3.249 123.040 119.950 -0.264 0.000 2.492 221 F HA 0.786 5.313 4.527 -0.000 0.000 0.327 221 F C 0.652 176.448 175.800 -0.008 0.000 1.079 221 F CA -0.538 57.452 58.000 -0.017 0.000 0.967 221 F CB 1.206 40.266 39.000 0.099 0.000 1.169 221 F HN 0.568 nan 8.300 nan 0.000 0.472 222 R N 0.962 121.713 120.500 0.419 0.000 2.716 222 R HA 0.708 5.047 4.340 -0.001 0.000 0.271 222 R C -2.301 174.241 176.300 0.405 0.000 1.028 222 R CA -1.069 55.215 56.100 0.306 0.000 0.883 222 R CB 2.274 32.897 30.300 0.537 0.000 1.250 222 R HN 0.764 nan 8.270 nan 0.000 0.465 223 H N 0.678 119.768 119.070 0.033 0.000 3.137 223 H HA 0.308 4.864 4.556 -0.001 0.000 0.336 223 H C -1.901 173.553 175.328 0.210 0.000 1.055 223 H CA -0.542 55.612 56.048 0.176 0.000 1.349 223 H CB 1.273 31.159 29.762 0.207 0.000 1.939 223 H HN 0.664 nan 8.280 nan 0.000 0.487 224 H N 3.987 122.896 119.070 -0.269 0.000 2.492 224 H HA 0.164 4.720 4.556 -0.001 0.000 0.345 224 H C 0.825 175.855 175.328 -0.496 0.000 1.136 224 H CA 0.157 56.111 56.048 -0.156 0.000 1.202 224 H CB 1.534 31.299 29.762 0.006 0.000 1.524 224 H HN 0.987 nan 8.280 nan 0.000 0.506 225 E N 1.649 121.632 120.200 -0.361 0.000 2.209 225 E HA -0.157 4.192 4.350 -0.001 0.000 0.196 225 E C 0.829 177.486 176.600 0.095 0.000 0.993 225 E CA 1.600 57.940 56.400 -0.100 0.000 0.819 225 E CB -0.074 29.579 29.700 -0.078 0.000 0.745 225 E HN 0.443 nan 8.360 nan 0.000 0.477 226 T N 0.350 115.097 114.554 0.322 0.000 3.007 226 T HA -0.038 4.311 4.350 -0.001 0.000 0.270 226 T C 1.721 176.473 174.700 0.087 0.000 1.107 226 T CA 1.146 63.341 62.100 0.159 0.000 1.118 226 T CB -0.126 68.753 68.868 0.018 0.000 0.889 226 T HN 0.177 nan 8.240 nan 0.000 0.506 227 S N -0.005 115.749 115.700 0.091 0.000 2.522 227 S HA 0.401 4.870 4.470 -0.001 0.000 0.227 227 S C 1.193 175.896 174.600 0.171 0.000 0.986 227 S CA 0.374 58.646 58.200 0.121 0.000 0.929 227 S CB -0.034 63.264 63.200 0.163 0.000 0.769 227 S HN 0.827 nan 8.310 nan 0.000 0.529 228 G N 0.694 109.603 108.800 0.182 0.000 2.396 228 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.254 228 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.254 228 G C -0.667 174.385 174.900 0.252 0.000 1.248 228 G CA -0.622 44.585 45.100 0.179 0.000 1.033 228 G HN 0.275 nan 8.290 nan 0.000 0.502 229 S N -0.949 114.850 115.700 0.165 0.000 2.646 229 S HA 0.741 5.210 4.470 -0.001 0.000 0.276 229 S C 0.474 175.111 174.600 0.062 0.000 1.222 229 S CA 0.032 58.310 58.200 0.129 0.000 1.014 229 S CB 1.532 64.780 63.200 0.079 0.000 0.991 229 S HN 1.859 nan 8.310 nan 0.000 0.533 230 V N -0.157 119.751 119.914 -0.010 0.000 2.628 230 V HA 0.480 4.599 4.120 -0.001 0.000 0.306 230 V C -2.118 173.951 176.094 -0.042 0.000 1.045 230 V CA -1.937 60.316 62.300 -0.078 0.000 0.905 230 V CB 0.493 32.199 31.823 -0.194 0.000 0.997 230 V HN 0.584 nan 8.190 nan 0.000 0.436 231 P HA -0.114 nan 4.420 nan 0.000 0.217 231 P C 0.603 177.891 177.300 -0.020 0.000 1.158 231 P CA 1.943 65.022 63.100 -0.035 0.000 0.887 231 P CB 0.098 31.762 31.700 -0.060 0.000 0.792 232 T N -2.988 111.547 114.554 -0.032 0.000 2.900 232 T HA 0.220 4.570 4.350 -0.001 0.000 0.303 232 T C -0.158 174.519 174.700 -0.038 0.000 1.142 232 T CA -0.727 61.376 62.100 0.006 0.000 1.007 232 T CB 1.074 69.966 68.868 0.041 0.000 1.156 232 T HN -0.288 nan 8.240 nan 0.000 0.490 233 D N 1.149 121.519 120.400 -0.049 0.000 2.249 233 D HA 0.083 4.723 4.640 -0.001 0.000 0.205 233 D C -0.145 175.933 176.300 -0.369 0.000 0.962 233 D CA 1.125 54.991 54.000 -0.224 0.000 0.860 233 D CB 0.024 40.617 40.800 -0.345 0.000 0.955 233 D HN 0.548 nan 8.370 nan 0.000 0.505 234 Y N 1.094 121.316 120.300 -0.131 0.000 2.535 234 Y HA 0.329 4.879 4.550 -0.001 0.000 0.349 234 Y C 0.581 176.342 175.900 -0.233 0.000 0.992 234 Y CA -0.369 57.627 58.100 -0.173 0.000 1.248 234 Y CB 0.152 38.537 38.460 -0.124 0.000 1.124 234 Y HN -0.285 nan 8.280 nan 0.000 0.520 235 L N 3.130 124.188 121.223 -0.274 0.000 2.358 235 L HA 0.526 4.866 4.340 -0.001 0.000 0.268 235 L C -0.182 176.473 176.870 -0.359 0.000 1.032 235 L CA -0.990 53.626 54.840 -0.374 0.000 0.805 235 L CB 1.432 43.094 42.059 -0.661 0.000 1.253 235 L HN 0.422 nan 8.230 nan 0.000 0.452 236 Q N 2.531 122.133 119.800 -0.331 0.000 2.464 236 Q HA 0.426 4.766 4.340 -0.001 0.000 0.256 236 Q C -1.357 174.425 176.000 -0.363 0.000 1.020 236 Q CA -0.220 55.416 55.803 -0.279 0.000 0.716 236 Q CB 1.727 30.377 28.738 -0.146 0.000 1.230 236 Q HN 0.472 nan 8.270 nan 0.000 0.494 237 L N 3.796 124.721 121.223 -0.498 0.000 2.302 237 L HA 0.432 4.772 4.340 -0.001 0.000 0.285 237 L C -0.450 176.216 176.870 -0.340 0.000 1.090 237 L CA -0.106 54.302 54.840 -0.719 0.000 0.866 237 L CB 0.021 41.509 42.059 -0.951 0.000 1.244 237 L HN 0.411 nan 8.230 nan 0.000 0.435 238 M N 3.276 122.758 119.600 -0.196 0.000 2.598 238 M HA 0.551 5.031 4.480 -0.001 0.000 0.317 238 M C -0.611 175.676 176.300 -0.021 0.000 1.179 238 M CA -0.749 54.471 55.300 -0.133 0.000 0.936 238 M CB 2.710 35.213 32.600 -0.161 0.000 1.713 238 M HN 0.211 nan 8.290 nan 0.000 0.460 239 V N 3.012 122.791 119.914 -0.224 0.000 2.789 239 V HA 0.689 4.808 4.120 -0.001 0.000 0.311 239 V C -2.142 173.741 176.094 -0.350 0.000 1.073 239 V CA -0.360 61.890 62.300 -0.084 0.000 0.921 239 V CB 2.337 34.171 31.823 0.018 0.000 1.009 239 V HN 0.769 nan 8.190 nan 0.000 0.426 240 Y N 4.030 124.328 120.300 -0.004 0.000 2.386 240 Y HA 0.624 5.173 4.550 -0.001 0.000 0.334 240 Y C -0.175 175.665 175.900 -0.101 0.000 1.002 240 Y CA -0.976 57.098 58.100 -0.042 0.000 1.068 240 Y CB 2.243 40.676 38.460 -0.045 0.000 1.203 240 Y HN 0.384 nan 8.280 nan 0.000 0.443 241 V N 5.044 124.961 119.914 0.005 0.000 2.333 241 V HA 0.465 4.585 4.120 -0.001 0.000 0.274 241 V C -0.222 175.794 176.094 -0.130 0.000 1.028 241 V CA -0.698 61.527 62.300 -0.126 0.000 0.851 241 V CB 0.882 32.609 31.823 -0.161 0.000 1.000 241 V HN 0.586 nan 8.190 nan 0.000 0.456 242 V N 4.712 124.540 119.914 -0.144 0.000 2.732 242 V HA 0.547 4.666 4.120 -0.001 0.000 0.310 242 V C -0.061 175.942 176.094 -0.152 0.000 1.053 242 V CA -0.986 61.239 62.300 -0.126 0.000 0.957 242 V CB 2.053 33.815 31.823 -0.102 0.000 1.018 242 V HN 0.826 nan 8.190 nan 0.000 0.452 243 K N 1.350 121.678 120.400 -0.120 0.000 2.292 243 K HA 0.677 4.997 4.320 -0.001 0.000 0.257 243 K C -0.885 175.683 176.600 -0.054 0.000 0.940 243 K CA -0.236 55.982 56.287 -0.116 0.000 0.811 243 K CB 1.895 34.309 32.500 -0.143 0.000 1.120 243 K HN 0.853 nan 8.250 nan 0.000 0.428 244 T N 1.001 115.517 114.554 -0.064 0.000 2.906 244 T HA 0.660 5.009 4.350 -0.001 0.000 0.295 244 T C -1.588 173.084 174.700 -0.047 0.000 1.075 244 T CA -0.413 61.665 62.100 -0.037 0.000 1.005 244 T CB 1.283 70.123 68.868 -0.046 0.000 1.136 244 T HN 0.773 nan 8.240 nan 0.000 0.498 245 S N 2.553 118.233 115.700 -0.032 0.000 2.611 245 S HA 0.389 4.858 4.470 -0.001 0.000 0.268 245 S C 1.258 175.841 174.600 -0.029 0.000 1.156 245 S CA -0.822 57.354 58.200 -0.040 0.000 0.817 245 S CB 0.412 63.582 63.200 -0.049 0.000 1.122 245 S HN 0.672 nan 8.310 nan 0.000 0.466 246 I N 0.190 120.741 120.570 -0.032 0.000 2.163 246 I HA -0.116 4.053 4.170 -0.001 0.000 0.243 246 I C 2.263 178.367 176.117 -0.021 0.000 1.085 246 I CA 1.951 63.235 61.300 -0.026 0.000 1.347 246 I CB -1.693 36.292 38.000 -0.026 0.000 1.044 246 I HN 0.929 nan 8.210 nan 0.000 0.408 247 K N 0.799 121.185 120.400 -0.024 0.000 2.057 247 K HA -0.051 4.269 4.320 -0.001 0.000 0.206 247 K C 0.711 177.302 176.600 -0.015 0.000 1.050 247 K CA 1.009 57.283 56.287 -0.021 0.000 0.935 247 K CB 0.212 32.695 32.500 -0.028 0.000 0.715 247 K HN 0.205 nan 8.250 nan 0.000 0.439 248 I N 3.271 123.833 120.570 -0.014 0.000 2.442 248 I HA 0.141 4.310 4.170 -0.001 0.000 0.279 248 I C -1.955 174.176 176.117 0.024 0.000 1.081 248 I CA -2.398 58.909 61.300 0.011 0.000 1.197 248 I CB 0.838 38.837 38.000 -0.003 0.000 1.394 248 I HN 0.058 nan 8.210 nan 0.000 0.488 249 P HA -0.078 nan 4.420 nan 0.000 0.217 249 P C 0.719 178.017 177.300 -0.004 0.000 1.151 249 P CA 0.743 63.842 63.100 -0.002 0.000 0.828 249 P CB 0.219 31.913 31.700 -0.010 0.000 0.788 250 S N 0.016 115.721 115.700 0.010 0.000 2.569 250 S HA 0.132 4.602 4.470 -0.001 0.000 0.274 250 S C 0.457 175.013 174.600 -0.074 0.000 1.353 250 S CA -0.456 57.715 58.200 -0.049 0.000 1.023 250 S CB -0.194 62.971 63.200 -0.059 0.000 0.876 250 S HN 0.036 nan 8.310 nan 0.000 0.540 251 S N 1.423 117.006 115.700 -0.195 0.000 2.562 251 S HA 0.413 4.883 4.470 -0.001 0.000 0.275 251 S C -0.746 173.607 174.600 -0.412 0.000 1.281 251 S CA -0.546 57.539 58.200 -0.192 0.000 1.045 251 S CB 0.121 63.219 63.200 -0.170 0.000 0.962 251 S HN 0.790 nan 8.310 nan 0.000 0.503 252 H N 1.227 120.251 119.070 -0.077 0.000 2.782 252 H HA 0.363 4.919 4.556 -0.001 0.000 0.347 252 H C -0.647 174.636 175.328 -0.075 0.000 1.038 252 H CA -0.757 55.253 56.048 -0.064 0.000 1.255 252 H CB 0.834 30.562 29.762 -0.057 0.000 1.623 252 H HN 0.413 nan 8.280 nan 0.000 0.525 253 N N 3.064 121.785 118.700 0.035 0.000 2.497 253 N HA 0.050 4.789 4.740 -0.001 0.000 0.268 253 N C 0.729 176.232 175.510 -0.011 0.000 1.171 253 N CA 0.032 53.094 53.050 0.021 0.000 0.948 253 N CB 1.216 39.755 38.487 0.086 0.000 1.069 253 N HN 0.600 nan 8.380 nan 0.000 0.460 254 L N 0.957 122.104 121.223 -0.126 0.000 2.221 254 L HA 0.258 4.598 4.340 -0.001 0.000 0.202 254 L C 0.583 177.408 176.870 -0.075 0.000 1.074 254 L CA 0.940 55.608 54.840 -0.287 0.000 0.795 254 L CB 0.076 41.642 42.059 -0.822 0.000 0.960 254 L HN 0.379 nan 8.230 nan 0.000 0.458 255 M N -0.880 118.693 119.600 -0.046 0.000 2.520 255 M HA 0.377 4.857 4.480 -0.001 0.000 0.283 255 M C -1.133 175.177 176.300 0.017 0.000 1.237 255 M CA -0.426 54.903 55.300 0.048 0.000 0.885 255 M CB 3.363 36.008 32.600 0.074 0.000 1.727 255 M HN -0.223 nan 8.290 nan 0.000 0.468 256 K N 0.597 120.997 120.400 -0.001 0.000 2.498 256 K HA 0.849 5.169 4.320 -0.001 0.000 0.254 256 K C -1.469 175.067 176.600 -0.106 0.000 0.933 256 K CA -0.502 55.716 56.287 -0.116 0.000 0.806 256 K CB 2.629 35.081 32.500 -0.080 0.000 1.301 256 K HN 0.900 nan 8.250 nan 0.000 0.432 257 G N 0.686 109.378 108.800 -0.180 0.000 2.692 257 G HA2 0.783 4.743 3.960 -0.001 0.000 0.291 257 G HA3 0.783 4.743 3.960 -0.001 0.000 0.291 257 G C -0.838 174.007 174.900 -0.093 0.000 1.423 257 G CA -0.330 44.721 45.100 -0.080 0.000 0.843 257 G HN 0.937 nan 8.290 nan 0.000 0.486 258 G N -1.398 107.408 108.800 0.009 0.000 2.362 258 G HA2 0.591 4.550 3.960 -0.001 0.000 0.288 258 G HA3 0.591 4.550 3.960 -0.001 0.000 0.288 258 G C -0.972 173.966 174.900 0.063 0.000 1.305 258 G CA 0.731 45.867 45.100 0.061 0.000 0.910 258 G HN 1.993 nan 8.290 nan 0.000 0.518 259 S N -1.490 114.182 115.700 -0.046 0.000 2.565 259 S HA 0.726 5.196 4.470 -0.001 0.000 0.274 259 S C -0.245 174.160 174.600 -0.324 0.000 1.144 259 S CA 0.590 58.670 58.200 -0.201 0.000 0.849 259 S CB 1.158 64.148 63.200 -0.350 0.000 1.103 259 S HN 1.959 nan 8.310 nan 0.000 0.455 260 T N 2.415 116.811 114.554 -0.264 0.000 2.897 260 T HA 0.689 5.039 4.350 -0.001 0.000 0.294 260 T C -0.817 173.671 174.700 -0.354 0.000 1.004 260 T CA -0.676 61.261 62.100 -0.273 0.000 1.106 260 T CB 0.769 69.542 68.868 -0.158 0.000 0.949 260 T HN 0.410 nan 8.240 nan 0.000 0.520 261 K N 2.300 122.428 120.400 -0.454 0.000 2.468 261 K HA 0.364 4.684 4.320 -0.001 0.000 0.252 261 K C -1.090 175.229 176.600 -0.469 0.000 0.932 261 K CA -0.748 55.235 56.287 -0.507 0.000 0.794 261 K CB 2.199 34.196 32.500 -0.839 0.000 1.241 261 K HN 0.787 nan 8.250 nan 0.000 0.428 262 N N 2.147 120.684 118.700 -0.272 0.000 2.462 262 N HA 0.153 4.892 4.740 -0.001 0.000 0.242 262 N C -0.888 174.541 175.510 -0.136 0.000 1.010 262 N CA -0.321 52.552 53.050 -0.295 0.000 0.939 262 N CB 0.390 38.730 38.487 -0.246 0.000 1.127 262 N HN 0.369 nan 8.380 nan 0.000 0.509 263 W N 3.473 124.476 121.300 -0.494 0.000 2.220 263 W HA 0.414 5.074 4.660 -0.001 0.000 0.380 263 W C 0.152 176.385 176.519 -0.476 0.000 0.682 263 W CA -0.834 56.067 57.345 -0.740 0.000 2.400 263 W CB -0.936 28.085 29.460 -0.732 0.000 1.825 263 W HN 0.366 nan 8.180 nan 0.000 0.687 264 S N -0.235 115.383 115.700 -0.137 0.000 2.414 264 S HA 0.780 5.250 4.470 -0.001 0.000 0.267 264 S C 0.770 175.400 174.600 0.051 0.000 1.165 264 S CA 0.381 58.542 58.200 -0.065 0.000 1.028 264 S CB 0.216 63.332 63.200 -0.140 0.000 1.154 264 S HN 0.477 nan 8.310 nan 0.000 0.472 265 G N 1.754 110.574 108.800 0.034 0.000 2.877 265 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.279 265 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.279 265 G C -0.117 174.820 174.900 0.062 0.000 1.431 265 G CA 0.158 45.289 45.100 0.052 0.000 0.883 265 G HN 0.896 nan 8.290 nan 0.000 0.547 266 N N -0.755 117.965 118.700 0.034 0.000 2.314 266 N HA 0.315 5.054 4.740 -0.001 0.000 0.200 266 N C 0.927 176.423 175.510 -0.023 0.000 1.135 266 N CA 0.891 53.950 53.050 0.014 0.000 0.835 266 N CB 0.728 39.219 38.487 0.007 0.000 0.989 266 N HN 0.820 nan 8.380 nan 0.000 0.478 267 S N 0.102 115.782 115.700 -0.034 0.000 2.552 267 S HA -0.007 4.462 4.470 -0.001 0.000 0.289 267 S C 1.002 175.442 174.600 -0.267 0.000 1.304 267 S CA -0.265 57.834 58.200 -0.169 0.000 1.063 267 S CB 0.603 63.634 63.200 -0.282 0.000 0.848 267 S HN 0.393 nan 8.310 nan 0.000 0.499 268 E N 2.432 122.463 120.200 -0.281 0.000 2.076 268 E HA 0.054 4.404 4.350 -0.001 0.000 0.190 268 E C -0.195 176.060 176.600 -0.574 0.000 0.979 268 E CA 0.729 56.907 56.400 -0.370 0.000 0.807 268 E CB 0.172 29.716 29.700 -0.259 0.000 0.761 268 E HN 0.618 nan 8.360 nan 0.000 0.454 269 F N 0.680 120.226 119.950 -0.673 0.000 2.540 269 F HA 0.339 4.866 4.527 -0.001 0.000 0.317 269 F C -0.864 174.514 175.800 -0.704 0.000 1.104 269 F CA -0.956 56.685 58.000 -0.599 0.000 0.913 269 F CB 1.429 40.246 39.000 -0.305 0.000 1.170 269 F HN -0.136 nan 8.300 nan 0.000 0.450 270 H N 5.871 124.229 119.070 -1.186 0.000 2.600 270 H HA 0.471 5.026 4.556 -0.001 0.000 0.357 270 H C -1.585 172.881 175.328 -1.437 0.000 1.106 270 H CA -0.516 54.692 56.048 -1.401 0.000 1.193 270 H CB 2.298 30.762 29.762 -2.162 0.000 1.594 270 H HN 0.691 nan 8.280 nan 0.000 0.526 271 F N 2.748 122.250 119.950 -0.747 0.000 2.613 271 F HA 0.457 4.984 4.527 -0.001 0.000 0.310 271 F C -1.947 174.056 175.800 0.340 0.000 1.085 271 F CA -0.688 57.184 58.000 -0.213 0.000 0.945 271 F CB 2.031 40.914 39.000 -0.196 0.000 1.298 271 F HN 0.469 nan 8.300 nan 0.000 0.455 272 Y N 3.166 123.269 120.300 -0.328 0.000 2.337 272 Y HA 0.460 5.009 4.550 -0.000 0.000 0.318 272 Y C -1.602 174.192 175.900 -0.176 0.000 1.258 272 Y CA -0.787 57.307 58.100 -0.011 0.000 1.132 272 Y CB 1.178 39.768 38.460 0.216 0.000 1.307 272 Y HN 0.707 nan 8.280 nan 0.000 0.428 273 S N 5.933 121.241 115.700 -0.654 0.000 2.568 273 S HA 0.939 5.408 4.470 -0.001 0.000 0.302 273 S C -1.074 173.110 174.600 -0.694 0.000 1.082 273 S CA -0.664 57.239 58.200 -0.495 0.000 1.009 273 S CB 1.933 65.084 63.200 -0.083 0.000 1.069 273 S HN 0.572 nan 8.310 nan 0.000 0.500 274 I N 2.017 122.385 120.570 -0.337 0.000 2.608 274 I HA 0.523 4.692 4.170 -0.001 0.000 0.295 274 I C -0.500 175.578 176.117 -0.065 0.000 1.049 274 I CA -0.701 60.486 61.300 -0.188 0.000 1.063 274 I CB 2.140 40.118 38.000 -0.037 0.000 1.248 274 I HN 0.690 nan 8.210 nan 0.000 0.424 275 N N 4.443 123.140 118.700 -0.005 0.000 2.235 275 N HA 0.704 5.443 4.740 -0.001 0.000 0.293 275 N C -1.674 173.889 175.510 0.088 0.000 1.083 275 N CA -0.296 52.786 53.050 0.053 0.000 0.801 275 N CB 2.967 41.500 38.487 0.077 0.000 1.559 275 N HN 0.469 nan 8.380 nan 0.000 0.472 276 V N -0.790 119.200 119.914 0.127 0.000 2.971 276 V HA 1.020 5.140 4.120 -0.001 0.000 0.309 276 V C -0.049 176.163 176.094 0.197 0.000 1.130 276 V CA -0.706 61.675 62.300 0.136 0.000 0.964 276 V CB 1.397 33.274 31.823 0.091 0.000 1.029 276 V HN 0.727 nan 8.190 nan 0.000 0.427 277 G N 0.003 108.916 108.800 0.188 0.000 2.718 277 G HA2 0.925 4.885 3.960 -0.001 0.000 0.295 277 G HA3 0.925 4.885 3.960 -0.001 0.000 0.295 277 G C -0.566 174.356 174.900 0.037 0.000 1.421 277 G CA -0.221 44.955 45.100 0.125 0.000 0.902 277 G HN 1.729 nan 8.290 nan 0.000 0.501 278 G N -1.090 107.506 108.800 -0.340 0.000 2.547 278 G HA2 0.548 4.508 3.960 -0.001 0.000 0.291 278 G HA3 0.548 4.508 3.960 -0.001 0.000 0.291 278 G C -2.096 172.587 174.900 -0.362 0.000 1.471 278 G CA -0.726 44.275 45.100 -0.165 0.000 0.798 278 G HN 0.832 nan 8.290 nan 0.000 0.504 279 F N 1.067 120.681 119.950 -0.560 0.000 2.404 279 F HA 0.823 5.350 4.527 -0.001 0.000 0.354 279 F C -1.134 174.287 175.800 -0.632 0.000 1.122 279 F CA -1.252 56.585 58.000 -0.272 0.000 1.080 279 F CB 0.797 39.767 39.000 -0.051 0.000 1.131 279 F HN 0.272 nan 8.300 nan 0.000 0.471 280 F N 4.003 123.877 119.950 -0.127 0.000 2.588 280 F HA 0.397 4.924 4.527 -0.001 0.000 0.314 280 F C -0.467 175.263 175.800 -0.118 0.000 1.069 280 F CA -1.221 56.742 58.000 -0.063 0.000 0.931 280 F CB 1.809 40.771 39.000 -0.063 0.000 1.260 280 F HN 0.235 nan 8.300 nan 0.000 0.465 281 K N 3.283 123.755 120.400 0.120 0.000 2.276 281 K HA 0.640 4.960 4.320 -0.001 0.000 0.285 281 K C -1.611 174.905 176.600 -0.140 0.000 1.062 281 K CA -0.174 55.994 56.287 -0.198 0.000 0.918 281 K CB 0.436 32.804 32.500 -0.220 0.000 1.055 281 K HN 0.674 nan 8.250 nan 0.000 0.477 282 L N 4.112 125.225 121.223 -0.184 0.000 2.365 282 L HA 0.546 4.885 4.340 -0.001 0.000 0.273 282 L C -0.363 176.406 176.870 -0.169 0.000 1.000 282 L CA -1.239 53.484 54.840 -0.194 0.000 0.819 282 L CB 1.973 43.820 42.059 -0.353 0.000 1.284 282 L HN 0.531 nan 8.230 nan 0.000 0.418 283 R N 1.475 121.886 120.500 -0.147 0.000 2.532 283 R HA 0.648 4.987 4.340 -0.001 0.000 0.295 283 R C -0.313 175.925 176.300 -0.103 0.000 0.968 283 R CA -0.411 55.624 56.100 -0.108 0.000 0.916 283 R CB 1.847 32.093 30.300 -0.090 0.000 1.124 283 R HN 0.737 nan 8.270 nan 0.000 0.463 284 A N 1.415 124.192 122.820 -0.072 0.000 2.565 284 A HA 0.378 4.697 4.320 -0.001 0.000 0.237 284 A C 1.290 178.834 177.584 -0.067 0.000 1.053 284 A CA 1.216 53.215 52.037 -0.064 0.000 0.755 284 A CB -0.566 18.412 19.000 -0.037 0.000 0.980 284 A HN 0.948 nan 8.150 nan 0.000 0.506 285 G N 1.319 110.076 108.800 -0.072 0.000 2.279 285 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.223 285 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.223 285 G C 0.129 174.983 174.900 -0.076 0.000 1.015 285 G CA 0.293 45.355 45.100 -0.064 0.000 0.621 285 G HN 0.883 nan 8.290 nan 0.000 0.506 286 E N 1.429 121.570 120.200 -0.098 0.000 2.383 286 E HA 0.484 4.834 4.350 -0.001 0.000 0.264 286 E C -0.146 176.381 176.600 -0.121 0.000 1.050 286 E CA 0.232 56.566 56.400 -0.109 0.000 0.896 286 E CB 0.581 30.202 29.700 -0.132 0.000 0.982 286 E HN 0.625 nan 8.360 nan 0.000 0.424 287 E N 1.741 121.876 120.200 -0.108 0.000 2.266 287 E HA 0.438 4.787 4.350 -0.001 0.000 0.268 287 E C -1.032 175.498 176.600 -0.117 0.000 0.879 287 E CA -0.794 55.544 56.400 -0.104 0.000 0.762 287 E CB 1.701 31.357 29.700 -0.074 0.000 1.199 287 E HN 0.205 nan 8.360 nan 0.000 0.422 288 I N 1.847 122.347 120.570 -0.116 0.000 2.441 288 I HA 0.289 4.459 4.170 -0.001 0.000 0.295 288 I C -0.115 175.907 176.117 -0.159 0.000 0.994 288 I CA -0.135 61.080 61.300 -0.142 0.000 1.144 288 I CB 1.748 39.672 38.000 -0.127 0.000 1.314 288 I HN 0.563 nan 8.210 nan 0.000 0.445 289 S N 5.662 121.219 115.700 -0.239 0.000 2.627 289 S HA 0.746 5.216 4.470 -0.001 0.000 0.283 289 S C -0.932 173.425 174.600 -0.406 0.000 1.127 289 S CA -0.872 57.150 58.200 -0.298 0.000 0.863 289 S CB 1.952 65.069 63.200 -0.138 0.000 1.121 289 S HN 0.271 nan 8.310 nan 0.000 0.479 290 I N 1.596 121.927 120.570 -0.398 0.000 2.355 290 I HA 0.405 4.575 4.170 -0.001 0.000 0.288 290 I C -0.215 175.889 176.117 -0.023 0.000 0.999 290 I CA -0.305 60.830 61.300 -0.275 0.000 1.163 290 I CB 1.058 38.852 38.000 -0.343 0.000 1.316 290 I HN 0.761 nan 8.210 nan 0.000 0.454 291 Q N 5.101 124.922 119.800 0.034 0.000 2.282 291 Q HA 0.737 5.076 4.340 -0.001 0.000 0.260 291 Q C -0.654 175.494 176.000 0.248 0.000 0.964 291 Q CA -0.651 55.208 55.803 0.095 0.000 0.880 291 Q CB 3.147 31.885 28.738 -0.001 0.000 1.286 291 Q HN 0.586 nan 8.270 nan 0.000 0.445 292 V N -1.290 118.754 119.914 0.217 0.000 3.114 292 V HA 0.780 4.899 4.120 -0.001 0.000 0.308 292 V C -0.367 175.877 176.094 0.251 0.000 1.168 292 V CA -0.976 61.501 62.300 0.294 0.000 1.015 292 V CB 1.793 33.781 31.823 0.274 0.000 1.050 292 V HN 0.837 nan 8.190 nan 0.000 0.433 293 S N 0.673 116.531 115.700 0.263 0.000 2.713 293 S HA 0.532 5.002 4.470 -0.001 0.000 0.283 293 S C 0.140 174.836 174.600 0.160 0.000 1.161 293 S CA 0.039 58.330 58.200 0.150 0.000 0.999 293 S CB 0.433 63.675 63.200 0.069 0.000 1.039 293 S HN 1.446 nan 8.310 nan 0.000 0.548 294 N N 1.134 119.875 118.700 0.069 0.000 2.689 294 N HA -0.108 4.631 4.740 -0.001 0.000 0.263 294 N C -2.019 173.628 175.510 0.228 0.000 0.987 294 N CA 0.781 53.879 53.050 0.080 0.000 0.782 294 N CB -0.889 37.576 38.487 -0.037 0.000 0.903 294 N HN 0.599 nan 8.380 nan 0.000 0.547 295 P HA -0.164 nan 4.420 nan 0.000 0.228 295 P C 0.939 178.288 177.300 0.083 0.000 1.151 295 P CA 1.277 64.445 63.100 0.113 0.000 0.770 295 P CB 0.141 31.872 31.700 0.051 0.000 0.786 296 S N -0.547 115.209 115.700 0.092 0.000 2.489 296 S HA 0.011 4.481 4.470 -0.001 0.000 0.228 296 S C 1.789 176.477 174.600 0.147 0.000 0.995 296 S CA 0.387 58.641 58.200 0.088 0.000 0.934 296 S CB -1.240 62.000 63.200 0.067 0.000 0.771 296 S HN 0.139 nan 8.310 nan 0.000 0.522 297 L N 0.937 122.292 121.223 0.219 0.000 2.592 297 L HA 0.376 4.716 4.340 -0.001 0.000 0.227 297 L C 0.246 177.277 176.870 0.268 0.000 1.127 297 L CA -0.214 54.820 54.840 0.323 0.000 0.884 297 L CB -0.347 41.974 42.059 0.435 0.000 1.065 297 L HN 0.221 nan 8.230 nan 0.000 0.457 298 L N 0.568 121.846 121.223 0.092 0.000 2.485 298 L HA 0.013 4.352 4.340 -0.001 0.000 0.275 298 L C 0.523 177.387 176.870 -0.010 0.000 1.207 298 L CA 0.140 54.905 54.840 -0.125 0.000 0.855 298 L CB 0.221 42.169 42.059 -0.185 0.000 1.114 298 L HN 0.039 nan 8.230 nan 0.000 0.485 299 D N 4.572 124.956 120.400 -0.026 0.000 2.308 299 D HA 0.121 4.760 4.640 -0.001 0.000 0.251 299 D C -1.599 174.741 176.300 0.067 0.000 1.127 299 D CA -1.769 52.294 54.000 0.104 0.000 0.876 299 D CB 1.841 42.758 40.800 0.196 0.000 1.176 299 D HN 0.269 nan 8.370 nan 0.000 0.446 300 P HA -0.000 nan 4.420 nan 0.000 0.227 300 P C -0.252 177.120 177.300 0.120 0.000 1.161 300 P CA 0.041 63.185 63.100 0.074 0.000 0.788 300 P CB 0.468 32.209 31.700 0.069 0.000 0.822 301 D N 1.007 121.495 120.400 0.147 0.000 2.449 301 D HA -0.055 4.585 4.640 -0.001 0.000 0.236 301 D C 1.652 178.093 176.300 0.235 0.000 1.149 301 D CA 0.339 54.442 54.000 0.171 0.000 0.878 301 D CB 0.460 41.367 40.800 0.178 0.000 1.198 301 D HN 0.299 nan 8.370 nan 0.000 0.446 302 Q N 0.910 120.854 119.800 0.239 0.000 2.369 302 Q HA -0.130 4.209 4.340 -0.001 0.000 0.206 302 Q C 0.578 176.875 176.000 0.495 0.000 0.963 302 Q CA 1.036 57.040 55.803 0.335 0.000 0.894 302 Q CB -0.005 28.862 28.738 0.215 0.000 0.965 302 Q HN 0.498 nan 8.270 nan 0.000 0.475 303 D N 0.073 120.742 120.400 0.449 0.000 2.350 303 D HA 0.075 4.714 4.640 -0.001 0.000 0.213 303 D C 1.343 177.970 176.300 0.545 0.000 1.031 303 D CA 0.703 55.021 54.000 0.529 0.000 0.861 303 D CB 0.312 41.359 40.800 0.411 0.000 0.926 303 D HN 0.335 nan 8.370 nan 0.000 0.520 304 A N 0.469 123.542 122.820 0.422 0.000 1.920 304 A HA 0.179 4.498 4.320 -0.001 0.000 0.209 304 A C 1.107 178.787 177.584 0.160 0.000 1.229 304 A CA 0.489 52.708 52.037 0.303 0.000 0.671 304 A CB 0.095 19.264 19.000 0.281 0.000 0.886 304 A HN 0.157 nan 8.150 nan 0.000 0.461 305 T N 0.813 115.489 114.554 0.204 0.000 2.864 305 T HA 0.590 4.939 4.350 -0.001 0.000 0.310 305 T C -1.118 173.821 174.700 0.398 0.000 1.040 305 T CA -0.241 61.937 62.100 0.129 0.000 0.977 305 T CB 0.432 69.331 68.868 0.051 0.000 0.976 305 T HN 0.472 nan 8.240 nan 0.000 0.459 306 Y N 1.291 121.844 120.300 0.421 0.000 2.689 306 Y HA 0.833 5.382 4.550 -0.001 0.000 0.333 306 Y C -1.775 174.309 175.900 0.307 0.000 1.208 306 Y CA -2.835 55.507 58.100 0.402 0.000 1.055 306 Y CB 1.056 39.629 38.460 0.189 0.000 1.304 306 Y HN 0.578 nan 8.280 nan 0.000 0.455 307 F N -0.272 119.734 119.950 0.093 0.000 2.665 307 F HA 0.993 5.519 4.527 -0.001 0.000 0.308 307 F C -0.653 174.947 175.800 -0.334 0.000 1.112 307 F CA -0.671 57.256 58.000 -0.122 0.000 0.972 307 F CB 1.786 40.558 39.000 -0.380 0.000 1.295 307 F HN 1.022 nan 8.300 nan 0.000 0.440 308 G N 0.693 108.953 108.800 -0.901 0.000 2.749 308 G HA2 0.935 4.895 3.960 -0.001 0.000 0.300 308 G HA3 0.935 4.895 3.960 -0.001 0.000 0.300 308 G C -2.217 172.278 174.900 -0.675 0.000 1.352 308 G CA -0.578 43.983 45.100 -0.898 0.000 0.789 308 G HN 1.651 nan 8.290 nan 0.000 0.509 309 A N -1.103 121.639 122.820 -0.131 0.000 2.612 309 A HA 0.892 5.212 4.320 -0.001 0.000 0.293 309 A C -1.627 176.263 177.584 0.509 0.000 1.075 309 A CA -0.517 51.597 52.037 0.129 0.000 0.680 309 A CB 1.257 20.293 19.000 0.059 0.000 1.279 309 A HN 2.194 nan 8.150 nan 0.000 0.411 310 F N -0.561 119.658 119.950 0.449 0.000 2.639 310 F HA 0.637 5.164 4.527 -0.001 0.000 0.326 310 F C -0.726 175.163 175.800 0.148 0.000 1.150 310 F CA -0.834 57.386 58.000 0.367 0.000 1.057 310 F CB 1.123 40.315 39.000 0.320 0.000 1.300 310 F HN 0.638 nan 8.300 nan 0.000 0.486 311 K N 2.465 122.795 120.400 -0.117 0.000 2.451 311 K HA 0.406 4.725 4.320 -0.001 0.000 0.280 311 K C -0.198 176.382 176.600 -0.033 0.000 1.020 311 K CA -0.103 55.800 56.287 -0.640 0.000 1.008 311 K CB 1.249 33.289 32.500 -0.767 0.000 0.917 311 K HN 0.744 nan 8.250 nan 0.000 0.478 312 V N 3.636 123.555 119.914 0.009 0.000 3.212 312 V HA -0.008 4.112 4.120 -0.001 0.000 0.244 312 V C 0.006 176.210 176.094 0.184 0.000 1.151 312 V CA 0.725 63.160 62.300 0.225 0.000 1.119 312 V CB -0.029 32.047 31.823 0.422 0.000 0.838 312 V HN 0.963 nan 8.190 nan 0.000 0.470 313 Q N -0.734 119.168 119.800 0.170 0.000 2.647 313 Q HA 0.337 4.676 4.340 -0.001 0.000 0.283 313 Q C -2.110 174.027 176.000 0.230 0.000 0.943 313 Q CA -0.849 55.070 55.803 0.193 0.000 0.813 313 Q CB 1.321 30.196 28.738 0.229 0.000 1.477 313 Q HN 0.223 nan 8.270 nan 0.000 0.393 314 D N 1.099 121.607 120.400 0.180 0.000 2.360 314 D HA 0.270 4.909 4.640 -0.001 0.000 0.242 314 D C -0.254 176.202 176.300 0.261 0.000 1.184 314 D CA -0.113 53.975 54.000 0.147 0.000 0.930 314 D CB 0.746 41.604 40.800 0.096 0.000 1.161 314 D HN 0.409 nan 8.370 nan 0.000 0.447 315 I N 2.278 122.909 120.570 0.100 0.000 2.311 315 I HA 0.067 4.236 4.170 -0.001 0.000 0.297 315 I C -0.127 176.098 176.117 0.181 0.000 1.131 315 I CA -0.336 61.020 61.300 0.094 0.000 1.289 315 I CB -1.127 36.773 38.000 -0.166 0.000 1.446 315 I HN 0.540 nan 8.210 nan 0.000 0.524 316 D N 0.000 120.575 120.400 0.291 0.000 6.856 316 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 316 D CA 0.000 54.105 54.000 0.175 0.000 0.868 316 D CB 0.000 40.894 40.800 0.157 0.000 0.688 316 D HN 0.000 nan 8.370 nan 0.000 0.683