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 2j14_1_A DATA FIRST_RESID 174 DATA SEQUENCE DLKAFSKHIY NAYLKNFNMT KKKARSILTX XXSHTAPFVI HDIETLWQAE DATA SEQUENCE KXXXXXXXXX XLPPYKEISV HVFYRCQCTT VETVRELTEF AKSIPSFSSL DATA SEQUENCE FLNDQVTLLK YGVHEAIFAM LASIVNKDGL LVANGSGFVT REFLRSLRKP DATA SEQUENCE FSDIIEPKFE FAVKFNALEL DDSDLALFIA AIILCGDRPG LMNVPRVEAI DATA SEQUENCE QDTILRALEF HLQANHPDAQ YLFPKLLQKM ADLRQLVTEH AQMMQRIKKT DATA SEQUENCE ETETSLHPLL QEIYKDM 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 174 D HA 0.000 nan 4.640 nan 0.000 0.175 174 D C 0.000 176.260 176.300 -0.066 0.000 2.045 174 D CA 0.000 53.951 54.000 -0.082 0.000 0.868 174 D CB 0.000 40.769 40.800 -0.052 0.000 0.688 175 L N 3.306 124.413 121.223 -0.194 0.000 2.083 175 L HA 0.063 4.934 4.340 0.885 0.000 0.209 175 L C 2.354 179.213 176.870 -0.019 0.000 1.083 175 L CA 1.458 56.209 54.840 -0.148 0.000 0.752 175 L CB -0.397 41.453 42.059 -0.348 0.000 0.899 175 L HN 0.542 nan 8.230 nan 0.000 0.433 176 K N -0.887 119.437 120.400 -0.127 0.000 2.097 176 K HA -0.121 4.731 4.320 0.885 0.000 0.206 176 K C 2.007 178.656 176.600 0.082 0.000 1.049 176 K CA 1.210 57.535 56.287 0.064 0.000 0.933 176 K CB -0.036 32.505 32.500 0.069 0.000 0.717 176 K HN 0.330 nan 8.250 nan 0.000 0.442 177 A N -0.042 122.824 122.820 0.076 0.000 2.016 177 A HA -0.088 4.763 4.320 0.885 0.000 0.217 177 A C 1.816 179.500 177.584 0.166 0.000 1.162 177 A CA 0.660 52.760 52.037 0.105 0.000 0.662 177 A CB -0.434 18.619 19.000 0.087 0.000 0.812 177 A HN 0.389 nan 8.150 nan 0.000 0.450 178 F N 0.751 120.717 119.950 0.028 0.000 2.234 178 F HA -0.062 4.995 4.527 0.884 0.000 0.296 178 F C 2.459 178.311 175.800 0.087 0.000 1.089 178 F CA 1.700 59.726 58.000 0.043 0.000 1.343 178 F CB 0.036 39.039 39.000 0.005 0.000 1.040 178 F HN 0.183 nan 8.300 nan 0.000 0.498 179 S N 0.028 115.870 115.700 0.236 0.000 2.402 179 S HA -0.167 4.835 4.470 0.885 0.000 0.229 179 S C 1.975 176.608 174.600 0.056 0.000 1.021 179 S CA 1.097 59.364 58.200 0.112 0.000 0.974 179 S CB -0.250 62.922 63.200 -0.046 0.000 0.800 179 S HN 0.359 nan 8.310 nan 0.000 0.484 180 K N 0.541 120.985 120.400 0.074 0.000 2.076 180 K HA -0.110 4.741 4.320 0.885 0.000 0.204 180 K C 2.177 178.855 176.600 0.129 0.000 1.051 180 K CA 0.840 57.198 56.287 0.118 0.000 0.949 180 K CB -0.254 32.298 32.500 0.086 0.000 0.726 180 K HN 0.311 nan 8.250 nan 0.000 0.443 181 H N 1.252 120.312 119.070 -0.017 0.000 2.352 181 H HA -0.109 4.977 4.556 0.884 0.000 0.299 181 H C 1.948 177.236 175.328 -0.067 0.000 1.097 181 H CA 1.923 57.930 56.048 -0.069 0.000 1.311 181 H CB -0.040 29.632 29.762 -0.149 0.000 1.377 181 H HN 0.227 nan 8.280 nan 0.000 0.504 182 I N -0.332 120.311 120.570 0.122 0.000 2.202 182 I HA -0.294 4.407 4.170 0.885 0.000 0.242 182 I C 2.412 178.735 176.117 0.342 0.000 1.091 182 I CA 1.127 62.524 61.300 0.161 0.000 1.368 182 I CB -0.583 37.480 38.000 0.106 0.000 1.058 182 I HN 0.168 nan 8.210 nan 0.000 0.410 183 Y N 2.443 122.828 120.300 0.140 0.000 2.193 183 Y HA -0.286 4.793 4.550 0.881 0.000 0.285 183 Y C 2.340 178.344 175.900 0.173 0.000 1.166 183 Y CA 1.515 59.687 58.100 0.120 0.000 1.181 183 Y CB -0.591 37.881 38.460 0.020 0.000 0.976 183 Y HN 0.228 nan 8.280 nan 0.000 0.520 184 N N -0.024 118.669 118.700 -0.012 0.000 2.270 184 N HA -0.074 5.197 4.740 0.885 0.000 0.181 184 N C 1.967 177.459 175.510 -0.030 0.000 1.016 184 N CA 1.123 54.095 53.050 -0.130 0.000 0.870 184 N CB -0.422 37.977 38.487 -0.145 0.000 0.979 184 N HN 0.459 nan 8.380 nan 0.000 0.431 185 A N 0.184 123.053 122.820 0.082 0.000 2.015 185 A HA -0.165 4.686 4.320 0.885 0.000 0.219 185 A C 2.047 179.800 177.584 0.282 0.000 1.163 185 A CA 0.846 52.955 52.037 0.121 0.000 0.646 185 A CB -0.665 18.390 19.000 0.091 0.000 0.806 185 A HN 0.403 nan 8.150 nan 0.000 0.448 186 Y N -0.145 120.313 120.300 0.263 0.000 2.184 186 Y HA -0.048 5.028 4.550 0.877 0.000 0.290 186 Y C 1.787 177.725 175.900 0.063 0.000 1.129 186 Y CA 1.340 59.576 58.100 0.226 0.000 1.144 186 Y CB -0.249 38.393 38.460 0.304 0.000 0.995 186 Y HN 0.172 nan 8.280 nan 0.000 0.513 187 L N 1.181 122.527 121.223 0.206 0.000 2.131 187 L HA -0.170 4.701 4.340 0.885 0.000 0.210 187 L C 2.394 179.240 176.870 -0.041 0.000 1.092 187 L CA 1.697 56.561 54.840 0.041 0.000 0.759 187 L CB -0.980 40.983 42.059 -0.160 0.000 0.903 187 L HN 0.219 nan 8.230 nan 0.000 0.435 188 K N -0.731 119.625 120.400 -0.073 0.000 2.305 188 K HA -0.008 4.843 4.320 0.885 0.000 0.199 188 K C 1.230 177.730 176.600 -0.167 0.000 1.047 188 K CA 0.698 56.923 56.287 -0.103 0.000 0.976 188 K CB 0.186 32.631 32.500 -0.093 0.000 0.765 188 K HN 0.394 nan 8.250 nan 0.000 0.474 189 N N -0.299 118.221 118.700 -0.299 0.000 2.368 189 N HA 0.037 5.308 4.740 0.885 0.000 0.178 189 N C -0.410 174.728 175.510 -0.619 0.000 1.076 189 N CA 0.194 52.952 53.050 -0.486 0.000 0.889 189 N CB 0.373 38.493 38.487 -0.611 0.000 1.040 189 N HN -0.037 nan 8.380 nan 0.000 0.463 190 F N 1.524 121.336 119.950 -0.230 0.000 2.420 190 F HA 0.400 5.474 4.527 0.912 0.000 0.342 190 F C 1.549 177.245 175.800 -0.173 0.000 1.113 190 F CA -1.048 56.788 58.000 -0.274 0.000 1.059 190 F CB 0.890 39.577 39.000 -0.521 0.000 1.128 190 F HN -0.220 nan 8.300 nan 0.000 0.475 191 N N 1.374 120.109 118.700 0.058 0.000 2.250 191 N HA -0.072 5.199 4.740 0.885 0.000 0.181 191 N C 0.411 175.943 175.510 0.037 0.000 1.017 191 N CA 0.906 53.971 53.050 0.025 0.000 0.866 191 N CB 0.001 38.496 38.487 0.013 0.000 0.985 191 N HN 0.436 nan 8.380 nan 0.000 0.429 192 M N 1.865 121.487 119.600 0.038 0.000 2.066 192 M HA 0.169 5.180 4.480 0.885 0.000 0.340 192 M C -0.244 176.079 176.300 0.038 0.000 1.053 192 M CA -0.596 54.725 55.300 0.035 0.000 0.983 192 M CB 0.832 33.446 32.600 0.024 0.000 1.520 192 M HN 0.064 nan 8.290 nan 0.000 0.428 193 T N 1.111 115.719 114.554 0.090 0.000 2.881 193 T HA 0.408 5.289 4.350 0.885 0.000 0.278 193 T C 0.832 175.620 174.700 0.147 0.000 0.982 193 T CA -0.670 61.534 62.100 0.174 0.000 0.989 193 T CB 1.210 70.217 68.868 0.232 0.000 1.058 193 T HN 0.811 nan 8.240 nan 0.000 0.529 194 K N 0.245 120.756 120.400 0.185 0.000 2.116 194 K HA 0.001 4.852 4.320 0.885 0.000 0.203 194 K C 2.286 178.947 176.600 0.101 0.000 1.052 194 K CA 0.746 57.110 56.287 0.128 0.000 0.952 194 K CB -0.150 32.426 32.500 0.126 0.000 0.729 194 K HN 0.658 nan 8.250 nan 0.000 0.446 195 K N 1.308 121.776 120.400 0.114 0.000 2.020 195 K HA -0.250 4.601 4.320 0.885 0.000 0.212 195 K C 2.155 178.797 176.600 0.071 0.000 1.050 195 K CA 1.955 58.294 56.287 0.087 0.000 0.929 195 K CB -0.084 32.477 32.500 0.102 0.000 0.714 195 K HN 0.050 nan 8.250 nan 0.000 0.443 196 K N 0.008 120.455 120.400 0.079 0.000 1.985 196 K HA -0.154 4.697 4.320 0.885 0.000 0.210 196 K C 2.047 178.680 176.600 0.055 0.000 1.047 196 K CA 1.394 57.718 56.287 0.061 0.000 0.932 196 K CB -0.296 32.241 32.500 0.063 0.000 0.716 196 K HN 0.214 nan 8.250 nan 0.000 0.439 197 A N 1.458 124.317 122.820 0.065 0.000 1.903 197 A HA -0.235 4.616 4.320 0.885 0.000 0.219 197 A C 2.167 179.784 177.584 0.056 0.000 1.191 197 A CA 2.013 54.089 52.037 0.066 0.000 0.638 197 A CB -0.664 18.382 19.000 0.077 0.000 0.823 197 A HN 0.303 nan 8.150 nan 0.000 0.451 198 R N 0.506 121.037 120.500 0.052 0.000 2.091 198 R HA -0.113 4.759 4.340 0.885 0.000 0.238 198 R C 2.672 178.983 176.300 0.019 0.000 1.136 198 R CA 1.857 57.978 56.100 0.035 0.000 0.959 198 R CB -0.803 29.515 30.300 0.031 0.000 0.856 198 R HN 0.753 nan 8.270 nan 0.000 0.437 199 S N -0.363 115.350 115.700 0.021 0.000 2.383 199 S HA -0.076 4.925 4.470 0.885 0.000 0.227 199 S C 2.054 176.653 174.600 -0.002 0.000 1.026 199 S CA 1.133 59.338 58.200 0.009 0.000 0.981 199 S CB -0.445 62.765 63.200 0.016 0.000 0.818 199 S HN 0.272 nan 8.310 nan 0.000 0.472 200 I N 1.606 122.178 120.570 0.004 0.000 2.202 200 I HA -0.087 4.614 4.170 0.885 0.000 0.242 200 I C 2.006 178.094 176.117 -0.048 0.000 1.091 200 I CA 1.140 62.434 61.300 -0.009 0.000 1.368 200 I CB -0.513 37.495 38.000 0.014 0.000 1.058 200 I HN 0.248 nan 8.210 nan 0.000 0.410 201 L N 0.558 121.757 121.223 -0.041 0.000 2.721 201 L HA -0.062 4.810 4.340 0.885 0.000 0.241 201 L C 0.486 177.299 176.870 -0.095 0.000 1.168 201 L CA 0.497 55.280 54.840 -0.096 0.000 0.866 201 L CB -1.072 40.976 42.059 -0.018 0.000 0.996 201 L HN 0.306 nan 8.230 nan 0.000 0.451 207 H N -0.803 118.261 119.070 -0.010 0.000 1.847 207 H HA 0.565 5.652 4.556 0.885 0.000 0.115 207 H C 0.171 175.497 175.328 -0.004 0.000 1.293 207 H CA 0.946 56.992 56.048 -0.003 0.000 0.492 207 H CB -0.759 29.004 29.762 0.002 0.000 0.349 207 H HN 1.200 nan 8.280 nan 0.000 0.206 208 T N -0.165 114.386 114.554 -0.005 0.000 2.889 208 T HA 0.703 5.585 4.350 0.885 0.000 0.315 208 T C -1.281 173.416 174.700 -0.006 0.000 1.291 208 T CA 0.613 62.712 62.100 -0.002 0.000 1.028 208 T CB 1.094 69.965 68.868 0.005 0.000 1.235 208 T HN 1.761 nan 8.240 nan 0.000 0.491 209 A N 4.159 126.977 122.820 -0.004 0.000 2.309 209 A HA 0.782 5.634 4.320 0.885 0.000 0.298 209 A C -2.385 175.213 177.584 0.023 0.000 1.165 209 A CA -1.088 50.943 52.037 -0.009 0.000 0.821 209 A CB -0.280 18.712 19.000 -0.014 0.000 1.102 209 A HN 0.696 nan 8.150 nan 0.000 0.500 210 P HA 0.385 nan 4.420 nan 0.000 0.278 210 P C -0.877 176.506 177.300 0.140 0.000 1.258 210 P CA -0.405 62.747 63.100 0.087 0.000 0.811 210 P CB 0.375 32.127 31.700 0.088 0.000 1.063 211 F N 1.893 121.861 119.950 0.030 0.000 2.421 211 F HA 0.254 5.312 4.527 0.886 0.000 0.358 211 F C -0.397 175.429 175.800 0.043 0.000 1.115 211 F CA -0.694 57.318 58.000 0.019 0.000 1.160 211 F CB 0.227 39.229 39.000 0.004 0.000 1.123 211 F HN -0.068 nan 8.300 nan 0.000 0.508 212 V N 8.213 127.766 119.914 -0.601 0.000 2.521 212 V HA 0.105 4.756 4.120 0.885 0.000 0.286 212 V C 0.462 176.052 176.094 -0.839 0.000 1.034 212 V CA -0.152 61.832 62.300 -0.526 0.000 1.045 212 V CB 0.623 32.201 31.823 -0.407 0.000 0.974 212 V HN 0.534 nan 8.190 nan 0.000 0.480 213 I N 6.009 126.304 120.570 -0.459 0.000 2.355 213 I HA 0.409 5.111 4.170 0.885 0.000 0.288 213 I C 0.601 176.507 176.117 -0.351 0.000 0.999 213 I CA -0.245 60.835 61.300 -0.367 0.000 1.163 213 I CB 0.737 38.606 38.000 -0.217 0.000 1.316 213 I HN 0.928 nan 8.210 nan 0.000 0.454 214 H N 2.668 121.355 119.070 -0.638 0.000 3.007 214 H HA 0.436 5.523 4.556 0.884 0.000 0.251 214 H C -1.251 173.549 175.328 -0.881 0.000 1.188 214 H CA -0.796 54.822 56.048 -0.717 0.000 1.017 214 H CB 0.422 30.027 29.762 -0.261 0.000 1.805 214 H HN 0.617 nan 8.280 nan 0.000 0.659 215 D N -0.988 118.826 120.400 -0.976 0.000 2.926 215 D HA -0.003 5.168 4.640 0.885 0.000 0.282 215 D C 0.347 176.513 176.300 -0.223 0.000 1.201 215 D CA -0.784 52.908 54.000 -0.513 0.000 0.735 215 D CB 0.250 40.838 40.800 -0.352 0.000 1.257 215 D HN -0.081 nan 8.370 nan 0.000 0.428 216 I N 0.457 121.028 120.570 0.001 0.000 2.121 216 I HA -0.302 4.399 4.170 0.885 0.000 0.243 216 I C 2.406 178.606 176.117 0.138 0.000 1.047 216 I CA 2.309 63.674 61.300 0.109 0.000 1.308 216 I CB -0.709 37.362 38.000 0.119 0.000 1.015 216 I HN 0.743 nan 8.210 nan 0.000 0.410 217 E N 0.595 120.846 120.200 0.085 0.000 2.026 217 E HA -0.359 4.523 4.350 0.885 0.000 0.206 217 E C 2.201 178.953 176.600 0.252 0.000 1.028 217 E CA 3.090 59.581 56.400 0.152 0.000 0.845 217 E CB -0.319 29.429 29.700 0.081 0.000 0.772 217 E HN 0.649 nan 8.360 nan 0.000 0.462 218 T N 0.116 114.783 114.554 0.190 0.000 2.788 218 T HA -0.195 4.687 4.350 0.885 0.000 0.268 218 T C 2.052 176.935 174.700 0.305 0.000 1.044 218 T CA 1.296 63.584 62.100 0.314 0.000 1.139 218 T CB -0.516 68.432 68.868 0.132 0.000 0.867 218 T HN 0.215 nan 8.240 nan 0.000 0.454 219 L N -0.216 121.079 121.223 0.120 0.000 2.042 219 L HA 0.066 4.937 4.340 0.885 0.000 0.210 219 L C 2.294 179.302 176.870 0.230 0.000 1.076 219 L CA 1.611 56.513 54.840 0.103 0.000 0.749 219 L CB -0.971 41.085 42.059 -0.006 0.000 0.893 219 L HN 0.501 nan 8.230 nan 0.000 0.432 220 W N 0.049 121.444 121.300 0.158 0.000 2.409 220 W HA -0.173 5.018 4.660 0.885 0.000 0.299 220 W C 2.634 179.234 176.519 0.134 0.000 1.203 220 W CA 1.523 58.974 57.345 0.176 0.000 1.298 220 W CB -0.324 29.235 29.460 0.165 0.000 1.127 220 W HN 0.216 nan 8.180 nan 0.000 0.528 221 Q N 0.583 120.476 119.800 0.154 0.000 2.152 221 Q HA -0.199 4.672 4.340 0.885 0.000 0.206 221 Q C 2.267 178.089 176.000 -0.297 0.000 0.985 221 Q CA 2.763 58.498 55.803 -0.115 0.000 0.863 221 Q CB -0.827 27.979 28.738 0.114 0.000 0.904 221 Q HN 0.324 nan 8.270 nan 0.000 0.422 222 A N -0.065 122.747 122.820 -0.013 0.000 2.014 222 A HA -0.124 4.727 4.320 0.885 0.000 0.218 222 A C 1.574 179.092 177.584 -0.109 0.000 1.163 222 A CA 1.301 53.341 52.037 0.006 0.000 0.652 222 A CB -0.240 18.927 19.000 0.278 0.000 0.808 222 A HN 0.448 nan 8.150 nan 0.000 0.449 223 E N -0.290 119.806 120.200 -0.172 0.000 2.478 223 E HA 0.029 4.910 4.350 0.885 0.000 0.194 223 E C 0.861 177.254 176.600 -0.345 0.000 1.045 223 E CA -0.164 56.136 56.400 -0.167 0.000 0.868 223 E CB 0.114 29.806 29.700 -0.013 0.000 0.885 223 E HN 0.556 nan 8.360 nan 0.000 0.505 236 P HA 0.346 nan 4.420 nan 0.000 0.273 236 P C -2.611 174.620 177.300 -0.114 0.000 1.250 236 P CA -1.015 61.931 63.100 -0.256 0.000 0.793 236 P CB -0.103 31.237 31.700 -0.600 0.000 1.011 237 P HA 0.109 nan 4.420 nan 0.000 0.271 237 P C -1.206 176.178 177.300 0.139 0.000 1.233 237 P CA 0.139 63.203 63.100 -0.060 0.000 0.764 237 P CB -0.152 31.523 31.700 -0.042 0.000 0.825 238 Y N 0.226 120.612 120.300 0.144 0.000 2.485 238 Y HA 0.573 5.656 4.550 0.888 0.000 0.345 238 Y C 0.505 176.444 175.900 0.064 0.000 0.998 238 Y CA -1.237 56.969 58.100 0.177 0.000 1.059 238 Y CB 1.731 40.308 38.460 0.195 0.000 1.234 238 Y HN 0.159 nan 8.280 nan 0.000 0.461 239 K N 1.708 122.270 120.400 0.269 0.000 2.358 239 K HA 0.187 5.038 4.320 0.885 0.000 0.200 239 K C -0.817 175.888 176.600 0.176 0.000 1.030 239 K CA 0.156 56.541 56.287 0.163 0.000 1.097 239 K CB 0.582 33.139 32.500 0.094 0.000 0.862 239 K HN 0.891 nan 8.250 nan 0.000 0.534 240 E N -0.728 119.604 120.200 0.220 0.000 2.401 240 E HA 0.086 4.967 4.350 0.885 0.000 0.280 240 E C 0.135 176.762 176.600 0.046 0.000 1.039 240 E CA -0.691 55.779 56.400 0.116 0.000 0.814 240 E CB 0.523 30.250 29.700 0.045 0.000 1.275 240 E HN -0.136 nan 8.360 nan 0.000 0.448 241 I N 1.773 122.366 120.570 0.037 0.000 2.163 241 I HA -0.261 4.441 4.170 0.885 0.000 0.243 241 I C 1.875 177.916 176.117 -0.126 0.000 1.085 241 I CA 2.173 63.483 61.300 0.017 0.000 1.347 241 I CB -0.455 37.602 38.000 0.094 0.000 1.044 241 I HN 0.663 nan 8.210 nan 0.000 0.408 242 S N -0.053 115.523 115.700 -0.207 0.000 2.359 242 S HA -0.202 4.799 4.470 0.885 0.000 0.222 242 S C 2.081 176.227 174.600 -0.757 0.000 1.038 242 S CA 1.889 59.829 58.200 -0.433 0.000 1.051 242 S CB -0.731 62.261 63.200 -0.348 0.000 0.944 242 S HN 0.405 nan 8.310 nan 0.000 0.433 243 V N 1.493 120.970 119.914 -0.728 0.000 2.392 243 V HA -0.257 4.394 4.120 0.885 0.000 0.249 243 V C 2.151 177.937 176.094 -0.513 0.000 1.059 243 V CA 2.178 64.037 62.300 -0.736 0.000 1.051 243 V CB -0.932 30.663 31.823 -0.379 0.000 0.658 243 V HN 0.631 nan 8.190 nan 0.000 0.455 244 H N -0.228 118.549 119.070 -0.489 0.000 2.290 244 H HA -0.170 4.918 4.556 0.887 0.000 0.298 244 H C 2.285 177.462 175.328 -0.252 0.000 1.087 244 H CA 1.887 57.613 56.048 -0.537 0.000 1.291 244 H CB 0.159 29.383 29.762 -0.896 0.000 1.369 244 H HN 0.259 nan 8.280 nan 0.000 0.492 245 V N 0.882 120.679 119.914 -0.194 0.000 2.469 245 V HA -0.254 4.397 4.120 0.885 0.000 0.251 245 V C 2.267 178.342 176.094 -0.031 0.000 1.064 245 V CA 1.755 63.974 62.300 -0.134 0.000 1.066 245 V CB -0.865 30.879 31.823 -0.131 0.000 0.667 245 V HN 0.403 nan 8.190 nan 0.000 0.461 246 F N 0.517 120.283 119.950 -0.306 0.000 2.126 246 F HA -0.211 4.845 4.527 0.881 0.000 0.299 246 F C 2.208 178.001 175.800 -0.012 0.000 1.096 246 F CA 1.595 59.468 58.000 -0.212 0.000 1.255 246 F CB -0.504 38.215 39.000 -0.468 0.000 0.997 246 F HN 0.216 nan 8.300 nan 0.000 0.479 247 Y N 0.102 120.403 120.300 0.001 0.000 2.373 247 Y HA -0.062 5.018 4.550 0.883 0.000 0.293 247 Y C 2.546 178.436 175.900 -0.016 0.000 1.129 247 Y CA 0.677 58.753 58.100 -0.040 0.000 1.226 247 Y CB -0.858 37.684 38.460 0.137 0.000 1.000 247 Y HN -0.042 nan 8.280 nan 0.000 0.549 248 R N -0.442 120.144 120.500 0.144 0.000 2.062 248 R HA -0.141 4.731 4.340 0.885 0.000 0.231 248 R C 2.344 178.672 176.300 0.046 0.000 1.136 248 R CA 1.435 57.584 56.100 0.083 0.000 0.948 248 R CB -1.313 29.000 30.300 0.022 0.000 0.845 248 R HN 0.331 nan 8.270 nan 0.000 0.430 249 C N 0.993 120.312 119.300 0.033 0.000 2.401 249 C HA -0.130 4.862 4.460 0.885 0.000 0.276 249 C C 2.711 177.711 174.990 0.016 0.000 1.233 249 C CA 0.766 59.809 59.018 0.042 0.000 1.753 249 C CB -0.958 26.838 27.740 0.094 0.000 2.029 249 C HN 0.533 nan 8.230 nan 0.000 0.478 250 Q N -0.587 119.191 119.800 -0.036 0.000 2.096 250 Q HA -0.228 4.643 4.340 0.885 0.000 0.204 250 Q C 2.402 178.384 176.000 -0.030 0.000 0.982 250 Q CA 2.009 57.794 55.803 -0.029 0.000 0.850 250 Q CB -0.385 28.320 28.738 -0.054 0.000 0.901 250 Q HN 0.757 nan 8.270 nan 0.000 0.422 251 C N 0.158 119.454 119.300 -0.006 0.000 2.413 251 C HA -0.139 4.853 4.460 0.885 0.000 0.276 251 C C 2.821 177.784 174.990 -0.045 0.000 1.236 251 C CA 1.360 60.363 59.018 -0.025 0.000 1.735 251 C CB -1.183 26.571 27.740 0.024 0.000 2.031 251 C HN 0.590 nan 8.230 nan 0.000 0.474 252 T N 0.849 115.391 114.554 -0.020 0.000 2.746 252 T HA -0.180 4.702 4.350 0.885 0.000 0.267 252 T C 1.844 176.509 174.700 -0.058 0.000 1.039 252 T CA 2.210 64.295 62.100 -0.026 0.000 1.142 252 T CB -0.658 68.207 68.868 -0.005 0.000 0.866 252 T HN 0.827 nan 8.240 nan 0.000 0.444 253 T N 0.138 114.655 114.554 -0.060 0.000 3.023 253 T HA 0.058 4.939 4.350 0.885 0.000 0.266 253 T C 2.020 176.630 174.700 -0.150 0.000 1.093 253 T CA 0.373 62.406 62.100 -0.111 0.000 1.129 253 T CB -0.625 68.204 68.868 -0.064 0.000 0.899 253 T HN 0.204 nan 8.240 nan 0.000 0.491 254 V N 1.683 121.505 119.914 -0.152 0.000 2.323 254 V HA -0.042 4.609 4.120 0.885 0.000 0.244 254 V C 2.840 178.834 176.094 -0.166 0.000 1.041 254 V CA 1.993 64.162 62.300 -0.218 0.000 1.025 254 V CB -0.688 30.884 31.823 -0.419 0.000 0.656 254 V HN 0.465 nan 8.190 nan 0.000 0.451 255 E N 0.673 120.795 120.200 -0.129 0.000 2.110 255 E HA -0.192 4.689 4.350 0.885 0.000 0.193 255 E C 2.125 178.686 176.600 -0.066 0.000 0.988 255 E CA 2.114 58.463 56.400 -0.085 0.000 0.804 255 E CB -0.482 29.183 29.700 -0.058 0.000 0.745 255 E HN 0.576 nan 8.360 nan 0.000 0.458 256 T N -0.386 114.120 114.554 -0.080 0.000 2.857 256 T HA -0.058 4.823 4.350 0.885 0.000 0.266 256 T C 1.843 176.500 174.700 -0.072 0.000 1.048 256 T CA 1.145 63.206 62.100 -0.065 0.000 1.139 256 T CB -0.216 68.579 68.868 -0.121 0.000 0.874 256 T HN 0.021 nan 8.240 nan 0.000 0.455 257 V N 1.671 121.507 119.914 -0.130 0.000 2.594 257 V HA -0.170 4.482 4.120 0.885 0.000 0.253 257 V C 2.529 178.579 176.094 -0.073 0.000 1.069 257 V CA 1.531 63.752 62.300 -0.131 0.000 1.082 257 V CB -0.616 31.107 31.823 -0.167 0.000 0.680 257 V HN 0.407 nan 8.190 nan 0.000 0.469 258 R N 0.117 120.577 120.500 -0.067 0.000 2.057 258 R HA -0.106 4.766 4.340 0.885 0.000 0.229 258 R C 2.319 178.588 176.300 -0.051 0.000 1.136 258 R CA 1.556 57.624 56.100 -0.053 0.000 0.952 258 R CB -0.340 29.926 30.300 -0.056 0.000 0.848 258 R HN 0.593 nan 8.270 nan 0.000 0.430 259 E N 0.945 121.120 120.200 -0.040 0.000 2.153 259 E HA -0.178 4.703 4.350 0.885 0.000 0.194 259 E C 2.052 178.603 176.600 -0.081 0.000 0.988 259 E CA 0.934 57.280 56.400 -0.090 0.000 0.811 259 E CB -0.124 29.582 29.700 0.010 0.000 0.746 259 E HN 0.309 nan 8.360 nan 0.000 0.466 260 L N 0.612 121.887 121.223 0.087 0.000 2.156 260 L HA -0.123 4.748 4.340 0.885 0.000 0.208 260 L C 2.484 179.387 176.870 0.056 0.000 1.095 260 L CA 1.014 55.958 54.840 0.172 0.000 0.770 260 L CB -0.329 41.792 42.059 0.104 0.000 0.914 260 L HN 0.130 nan 8.230 nan 0.000 0.439 261 T N -1.147 113.395 114.554 -0.020 0.000 2.812 261 T HA -0.121 4.760 4.350 0.885 0.000 0.264 261 T C 1.799 176.441 174.700 -0.096 0.000 1.042 261 T CA 0.932 63.001 62.100 -0.051 0.000 1.140 261 T CB -0.023 68.834 68.868 -0.019 0.000 0.870 261 T HN 0.213 nan 8.240 nan 0.000 0.445 262 E N 0.751 120.894 120.200 -0.096 0.000 2.077 262 E HA -0.047 4.834 4.350 0.885 0.000 0.193 262 E C 1.839 178.338 176.600 -0.167 0.000 0.989 262 E CA 0.746 57.072 56.400 -0.124 0.000 0.800 262 E CB -0.526 29.091 29.700 -0.138 0.000 0.746 262 E HN 0.516 nan 8.360 nan 0.000 0.452 263 F N 1.712 121.457 119.950 -0.342 0.000 2.046 263 F HA -0.174 4.890 4.527 0.896 0.000 0.297 263 F C 2.221 177.852 175.800 -0.281 0.000 1.123 263 F CA 1.791 59.582 58.000 -0.349 0.000 1.199 263 F CB -0.695 38.063 39.000 -0.404 0.000 0.972 263 F HN -0.011 nan 8.300 nan 0.000 0.474 264 A N -0.012 122.469 122.820 -0.565 0.000 2.032 264 A HA -0.239 4.612 4.320 0.885 0.000 0.221 264 A C 2.179 179.144 177.584 -1.032 0.000 1.165 264 A CA 2.054 53.469 52.037 -1.037 0.000 0.645 264 A CB -0.755 17.580 19.000 -1.109 0.000 0.807 264 A HN 0.568 nan 8.150 nan 0.000 0.453 265 K N -0.786 119.318 120.400 -0.494 0.000 2.262 265 K HA 0.083 4.934 4.320 0.885 0.000 0.200 265 K C 2.077 178.583 176.600 -0.156 0.000 1.049 265 K CA 0.818 57.006 56.287 -0.166 0.000 0.979 265 K CB 0.028 32.501 32.500 -0.045 0.000 0.773 265 K HN 0.340 nan 8.250 nan 0.000 0.474 266 S N 1.130 116.681 115.700 -0.248 0.000 2.442 266 S HA -0.047 4.955 4.470 0.885 0.000 0.236 266 S C 0.803 175.321 174.600 -0.138 0.000 1.007 266 S CA 0.497 58.600 58.200 -0.162 0.000 0.965 266 S CB -0.139 62.962 63.200 -0.164 0.000 0.773 266 S HN 0.315 nan 8.310 nan 0.000 0.504 267 I N 2.216 122.620 120.570 -0.276 0.000 2.301 267 I HA 0.219 4.920 4.170 0.885 0.000 0.292 267 I C -2.030 174.015 176.117 -0.121 0.000 1.046 267 I CA -2.506 58.639 61.300 -0.257 0.000 1.282 267 I CB 1.590 39.387 38.000 -0.338 0.000 1.409 267 I HN -0.040 nan 8.210 nan 0.000 0.484 268 P HA -0.285 nan 4.420 nan 0.000 0.210 268 P C 1.725 179.025 177.300 -0.000 0.000 1.151 268 P CA 2.641 65.703 63.100 -0.062 0.000 0.949 268 P CB 0.008 31.640 31.700 -0.114 0.000 0.786 269 S N -1.062 114.644 115.700 0.010 0.000 2.399 269 S HA -0.314 4.688 4.470 0.885 0.000 0.235 269 S C 1.867 176.498 174.600 0.051 0.000 1.063 269 S CA 1.888 60.111 58.200 0.037 0.000 1.070 269 S CB -2.045 61.208 63.200 0.090 0.000 0.904 269 S HN 0.164 nan 8.310 nan 0.000 0.456 270 F N 2.578 122.493 119.950 -0.057 0.000 2.069 270 F HA -0.125 4.935 4.527 0.888 0.000 0.298 270 F C 2.782 178.545 175.800 -0.062 0.000 1.113 270 F CA 1.782 59.749 58.000 -0.055 0.000 1.214 270 F CB -0.931 38.023 39.000 -0.077 0.000 0.978 270 F HN 0.288 nan 8.300 nan 0.000 0.474 271 S N -0.828 114.973 115.700 0.167 0.000 2.469 271 S HA -0.144 4.858 4.470 0.885 0.000 0.238 271 S C 2.054 176.592 174.600 -0.104 0.000 0.998 271 S CA 1.290 59.511 58.200 0.035 0.000 0.957 271 S CB -0.597 62.663 63.200 0.099 0.000 0.764 271 S HN 0.488 nan 8.310 nan 0.000 0.514 272 S N 0.985 116.612 115.700 -0.121 0.000 2.428 272 S HA 0.203 5.204 4.470 0.885 0.000 0.230 272 S C 0.720 175.148 174.600 -0.286 0.000 1.014 272 S CA 0.152 58.252 58.200 -0.167 0.000 0.957 272 S CB -0.244 62.877 63.200 -0.132 0.000 0.784 272 S HN 0.454 nan 8.310 nan 0.000 0.499 273 L N 1.339 122.373 121.223 -0.315 0.000 2.479 273 L HA 0.134 5.005 4.340 0.885 0.000 0.270 273 L C 0.014 176.677 176.870 -0.345 0.000 1.236 273 L CA -0.429 54.189 54.840 -0.370 0.000 0.823 273 L CB -0.064 41.781 42.059 -0.357 0.000 1.098 273 L HN 0.129 nan 8.230 nan 0.000 0.500 274 F N 0.937 120.813 119.950 -0.122 0.000 2.572 274 F HA -0.032 5.026 4.527 0.884 0.000 0.370 274 F C 1.058 176.793 175.800 -0.109 0.000 1.103 274 F CA -0.074 57.872 58.000 -0.091 0.000 1.286 274 F CB 0.162 39.125 39.000 -0.061 0.000 1.105 274 F HN 0.301 nan 8.300 nan 0.000 0.583 275 L N 3.204 124.499 121.223 0.120 0.000 2.089 275 L HA -0.325 4.546 4.340 0.885 0.000 0.213 275 L C 1.777 178.670 176.870 0.038 0.000 1.079 275 L CA 1.887 56.752 54.840 0.041 0.000 0.758 275 L CB -0.856 41.234 42.059 0.052 0.000 0.891 275 L HN 0.631 nan 8.230 nan 0.000 0.433 276 N N -0.496 118.246 118.700 0.070 0.000 2.013 276 N HA -0.194 5.077 4.740 0.885 0.000 0.195 276 N C 1.515 177.052 175.510 0.044 0.000 1.051 276 N CA 1.705 54.783 53.050 0.046 0.000 0.851 276 N CB -0.457 38.047 38.487 0.028 0.000 1.044 276 N HN 0.313 nan 8.380 nan 0.000 0.422 277 D N 0.402 120.836 120.400 0.057 0.000 2.158 277 D HA -0.160 5.011 4.640 0.885 0.000 0.197 277 D C 1.867 178.142 176.300 -0.041 0.000 0.995 277 D CA 0.863 54.880 54.000 0.029 0.000 0.846 277 D CB -0.261 40.562 40.800 0.038 0.000 0.941 277 D HN 0.349 nan 8.370 nan 0.000 0.456 278 Q N -0.179 119.538 119.800 -0.138 0.000 2.077 278 Q HA -0.142 4.729 4.340 0.885 0.000 0.206 278 Q C 2.218 178.239 176.000 0.035 0.000 0.989 278 Q CA 1.075 56.716 55.803 -0.269 0.000 0.853 278 Q CB 0.008 28.582 28.738 -0.274 0.000 0.907 278 Q HN 0.184 nan 8.270 nan 0.000 0.418 279 V N 0.066 120.006 119.914 0.043 0.000 2.358 279 V HA -0.248 4.403 4.120 0.885 0.000 0.246 279 V C 2.169 178.302 176.094 0.066 0.000 1.047 279 V CA 2.072 64.410 62.300 0.063 0.000 1.035 279 V CB -0.728 31.117 31.823 0.037 0.000 0.658 279 V HN 0.456 nan 8.190 nan 0.000 0.452 280 T N 0.479 115.084 114.554 0.086 0.000 2.652 280 T HA -0.185 4.696 4.350 0.885 0.000 0.267 280 T C 1.896 176.722 174.700 0.211 0.000 1.039 280 T CA 1.573 63.769 62.100 0.160 0.000 1.153 280 T CB -0.366 68.610 68.868 0.181 0.000 0.863 280 T HN 0.155 nan 8.240 nan 0.000 0.428 281 L N 0.755 122.085 121.223 0.179 0.000 1.990 281 L HA -0.083 4.789 4.340 0.885 0.000 0.213 281 L C 2.440 179.426 176.870 0.194 0.000 1.072 281 L CA 1.553 56.520 54.840 0.212 0.000 0.755 281 L CB -1.193 41.025 42.059 0.265 0.000 0.889 281 L HN 0.281 nan 8.230 nan 0.000 0.432 282 L N -0.974 120.359 121.223 0.183 0.000 1.989 282 L HA -0.289 4.582 4.340 0.885 0.000 0.211 282 L C 2.610 179.484 176.870 0.007 0.000 1.071 282 L CA 1.682 56.581 54.840 0.099 0.000 0.749 282 L CB -0.641 41.477 42.059 0.099 0.000 0.890 282 L HN 0.301 nan 8.230 nan 0.000 0.431 283 K N -0.269 120.104 120.400 -0.045 0.000 2.015 283 K HA -0.262 4.590 4.320 0.885 0.000 0.216 283 K C 2.111 178.561 176.600 -0.251 0.000 1.052 283 K CA 2.208 58.370 56.287 -0.210 0.000 0.937 283 K CB -0.307 31.981 32.500 -0.354 0.000 0.719 283 K HN 0.164 nan 8.250 nan 0.000 0.446 284 Y N -1.030 119.281 120.300 0.019 0.000 2.475 284 Y HA 0.115 5.194 4.550 0.881 0.000 0.289 284 Y C 2.210 178.122 175.900 0.019 0.000 1.121 284 Y CA 0.992 59.105 58.100 0.020 0.000 1.257 284 Y CB 0.170 38.646 38.460 0.026 0.000 1.026 284 Y HN 0.256 nan 8.280 nan 0.000 0.555 285 G N -1.543 107.340 108.800 0.139 0.000 2.921 285 G HA2 -0.019 4.472 3.960 0.885 0.000 0.213 285 G HA3 -0.019 4.472 3.960 0.885 0.000 0.213 285 G C 1.632 176.522 174.900 -0.018 0.000 1.143 285 G CA 0.546 45.686 45.100 0.067 0.000 0.764 285 G HN 0.243 nan 8.290 nan 0.000 0.542 286 V N 1.140 121.024 119.914 -0.050 0.000 2.231 286 V HA -0.308 4.343 4.120 0.885 0.000 0.250 286 V C 2.454 178.359 176.094 -0.315 0.000 1.058 286 V CA 2.856 65.051 62.300 -0.175 0.000 1.022 286 V CB -0.568 31.112 31.823 -0.238 0.000 0.640 286 V HN 0.543 nan 8.190 nan 0.000 0.445 287 H N -0.153 118.749 119.070 -0.279 0.000 2.457 287 H HA -0.064 5.008 4.556 0.859 0.000 0.294 287 H C 2.300 177.269 175.328 -0.597 0.000 1.064 287 H CA 1.740 57.488 56.048 -0.500 0.000 1.330 287 H CB 0.003 29.530 29.762 -0.391 0.000 1.395 287 H HN 0.592 nan 8.280 nan 0.000 0.541 288 E N 0.077 120.158 120.200 -0.199 0.000 2.072 288 E HA -0.089 4.793 4.350 0.885 0.000 0.190 288 E C 2.361 178.818 176.600 -0.237 0.000 0.982 288 E CA 0.719 57.017 56.400 -0.171 0.000 0.803 288 E CB -0.012 29.629 29.700 -0.098 0.000 0.755 288 E HN 0.506 nan 8.360 nan 0.000 0.453 289 A N 0.930 123.611 122.820 -0.232 0.000 1.969 289 A HA -0.146 4.705 4.320 0.885 0.000 0.218 289 A C 2.105 179.535 177.584 -0.258 0.000 1.169 289 A CA 0.912 52.817 52.037 -0.220 0.000 0.635 289 A CB -0.468 18.442 19.000 -0.150 0.000 0.810 289 A HN 0.137 nan 8.150 nan 0.000 0.445 290 I N -1.623 118.726 120.570 -0.368 0.000 2.202 290 I HA -0.201 4.500 4.170 0.885 0.000 0.242 290 I C 2.087 178.030 176.117 -0.290 0.000 1.091 290 I CA 1.223 62.280 61.300 -0.404 0.000 1.368 290 I CB -0.402 37.239 38.000 -0.599 0.000 1.058 290 I HN 0.277 nan 8.210 nan 0.000 0.410 291 F N 1.094 120.935 119.950 -0.182 0.000 2.234 291 F HA -0.077 4.309 4.527 -0.235 0.000 0.299 291 F C 2.598 178.324 175.800 -0.123 0.000 1.087 291 F CA 0.793 58.672 58.000 -0.201 0.000 1.340 291 F CB -1.360 37.425 39.000 -0.358 0.000 1.031 291 F HN -0.006 nan 8.300 nan 0.000 0.500 292 A N -0.001 122.827 122.820 0.014 0.000 1.877 292 A HA -0.181 4.670 4.320 0.885 0.000 0.216 292 A C 2.303 179.982 177.584 0.158 0.000 1.186 292 A CA 1.718 53.780 52.037 0.041 0.000 0.620 292 A CB -0.676 18.368 19.000 0.074 0.000 0.822 292 A HN 0.312 nan 8.150 nan 0.000 0.443 293 M N -0.793 118.834 119.600 0.044 0.000 2.193 293 M HA 0.026 5.037 4.480 0.885 0.000 0.265 293 M C 2.051 178.368 176.300 0.028 0.000 1.071 293 M CA 0.982 56.285 55.300 0.004 0.000 1.140 293 M CB -0.446 32.013 32.600 -0.234 0.000 1.369 293 M HN 0.331 nan 8.290 nan 0.000 0.423 294 L N 0.185 121.418 121.223 0.017 0.000 2.187 294 L HA -0.184 4.687 4.340 0.885 0.000 0.213 294 L C 2.773 179.688 176.870 0.074 0.000 1.100 294 L CA 0.859 55.716 54.840 0.029 0.000 0.765 294 L CB -0.835 41.247 42.059 0.040 0.000 0.904 294 L HN 0.307 nan 8.230 nan 0.000 0.437 295 A N -0.545 122.370 122.820 0.157 0.000 1.978 295 A HA -0.210 4.641 4.320 0.885 0.000 0.220 295 A C 2.461 180.147 177.584 0.170 0.000 1.170 295 A CA 2.071 54.232 52.037 0.207 0.000 0.636 295 A CB -0.494 18.747 19.000 0.402 0.000 0.810 295 A HN 0.420 nan 8.150 nan 0.000 0.448 296 S N -0.607 115.191 115.700 0.164 0.000 2.419 296 S HA -0.024 4.977 4.470 0.885 0.000 0.233 296 S C 1.604 176.263 174.600 0.098 0.000 1.016 296 S CA 1.270 59.545 58.200 0.126 0.000 0.974 296 S CB -0.311 62.961 63.200 0.121 0.000 0.786 296 S HN 0.578 nan 8.310 nan 0.000 0.492 297 I N 0.859 121.480 120.570 0.084 0.000 3.228 297 I HA 0.047 4.748 4.170 0.885 0.000 0.279 297 I C 0.311 176.494 176.117 0.111 0.000 1.221 297 I CA 0.142 61.494 61.300 0.087 0.000 1.458 297 I CB 0.286 38.318 38.000 0.053 0.000 1.105 297 I HN 0.063 nan 8.210 nan 0.000 0.445 298 V N 1.527 121.488 119.914 0.078 0.000 3.133 298 V HA 0.165 4.817 4.120 0.885 0.000 0.305 298 V C -0.227 175.974 176.094 0.177 0.000 1.084 298 V CA -0.138 62.208 62.300 0.076 0.000 1.089 298 V CB 1.283 33.080 31.823 -0.043 0.000 1.073 298 V HN 0.464 nan 8.190 nan 0.000 0.477 299 N N 0.635 119.498 118.700 0.271 0.000 2.710 299 N HA 0.151 5.422 4.740 0.885 0.000 0.257 299 N C 0.345 176.045 175.510 0.318 0.000 1.140 299 N CA -0.445 52.768 53.050 0.271 0.000 0.953 299 N CB 1.124 39.785 38.487 0.291 0.000 1.664 299 N HN 0.567 nan 8.380 nan 0.000 0.497 300 K N 1.148 121.676 120.400 0.214 0.000 2.159 300 K HA -0.300 4.551 4.320 0.885 0.000 0.217 300 K C -0.218 176.449 176.600 0.112 0.000 1.048 300 K CA 2.674 59.053 56.287 0.155 0.000 0.941 300 K CB -0.202 32.352 32.500 0.090 0.000 0.738 300 K HN 0.697 nan 8.250 nan 0.000 0.469 301 D N -0.885 119.617 120.400 0.170 0.000 2.360 301 D HA 0.166 5.337 4.640 0.885 0.000 0.210 301 D C 0.903 177.258 176.300 0.092 0.000 1.047 301 D CA 0.914 54.987 54.000 0.122 0.000 0.854 301 D CB 1.086 41.996 40.800 0.184 0.000 0.936 301 D HN 0.486 nan 8.370 nan 0.000 0.514 302 G N 0.535 109.454 108.800 0.198 0.000 2.315 302 G HA2 0.396 4.887 3.960 0.885 0.000 0.294 302 G HA3 0.396 4.887 3.960 0.885 0.000 0.294 302 G C -1.910 172.935 174.900 -0.091 0.000 1.300 302 G CA -0.789 44.232 45.100 -0.132 0.000 0.843 302 G HN 0.133 nan 8.290 nan 0.000 0.527 303 L N -1.759 119.225 121.223 -0.398 0.000 2.350 303 L HA 0.910 5.781 4.340 0.885 0.000 0.260 303 L C -0.693 176.103 176.870 -0.124 0.000 1.015 303 L CA -1.334 53.434 54.840 -0.119 0.000 0.821 303 L CB 1.875 43.881 42.059 -0.087 0.000 1.370 303 L HN 0.541 nan 8.230 nan 0.000 0.416 304 L N 2.754 124.074 121.223 0.162 0.000 2.371 304 L HA 0.609 5.480 4.340 0.885 0.000 0.272 304 L C 0.171 177.097 176.870 0.093 0.000 1.124 304 L CA -0.639 54.329 54.840 0.214 0.000 0.816 304 L CB 1.517 43.704 42.059 0.213 0.000 1.129 304 L HN 0.645 nan 8.230 nan 0.000 0.448 305 V N 0.026 119.995 119.914 0.093 0.000 3.126 305 V HA 0.820 5.471 4.120 0.885 0.000 0.314 305 V C 0.429 176.562 176.094 0.065 0.000 1.138 305 V CA -0.753 61.583 62.300 0.060 0.000 1.034 305 V CB 1.446 33.298 31.823 0.049 0.000 1.075 305 V HN 0.982 nan 8.190 nan 0.000 0.442 306 A N 2.229 125.077 122.820 0.048 0.000 2.261 306 A HA -0.199 4.652 4.320 0.885 0.000 0.282 306 A C 0.804 178.414 177.584 0.044 0.000 1.403 306 A CA 1.027 53.089 52.037 0.041 0.000 0.753 306 A CB -2.395 16.632 19.000 0.046 0.000 1.125 306 A HN 1.859 nan 8.150 nan 0.000 0.358 307 N N -1.844 116.879 118.700 0.039 0.000 2.707 307 N HA -0.237 5.034 4.740 0.885 0.000 0.253 307 N C 1.391 176.932 175.510 0.053 0.000 0.998 307 N CA 2.365 55.439 53.050 0.040 0.000 0.751 307 N CB -1.422 37.082 38.487 0.029 0.000 0.920 307 N HN 2.392 nan 8.380 nan 0.000 0.539 308 G N -2.158 106.686 108.800 0.072 0.000 2.225 308 G HA2 -0.386 4.105 3.960 0.885 0.000 0.254 308 G HA3 -0.386 4.105 3.960 0.885 0.000 0.254 308 G C 1.179 176.134 174.900 0.091 0.000 0.988 308 G CA 0.748 45.899 45.100 0.086 0.000 0.625 308 G HN 0.466 nan 8.290 nan 0.000 0.527 309 S N 0.126 115.875 115.700 0.082 0.000 2.374 309 S HA 0.229 5.230 4.470 0.885 0.000 0.227 309 S C 1.496 176.180 174.600 0.139 0.000 1.037 309 S CA 1.870 60.123 58.200 0.088 0.000 1.024 309 S CB -0.153 63.088 63.200 0.068 0.000 0.861 309 S HN 1.641 nan 8.310 nan 0.000 0.456 310 G N -0.884 108.009 108.800 0.154 0.000 2.730 310 G HA2 0.625 5.117 3.960 0.885 0.000 0.289 310 G HA3 0.625 5.117 3.960 0.885 0.000 0.289 310 G C -1.849 173.182 174.900 0.219 0.000 1.341 310 G CA -0.633 44.581 45.100 0.190 0.000 0.932 310 G HN 0.147 nan 8.290 nan 0.000 0.481 311 F N 1.125 121.061 119.950 -0.024 0.000 2.553 311 F HA 0.522 5.582 4.527 0.888 0.000 0.335 311 F C -0.523 175.252 175.800 -0.042 0.000 1.148 311 F CA -0.895 57.093 58.000 -0.021 0.000 0.963 311 F CB 2.037 41.014 39.000 -0.039 0.000 1.217 311 F HN 0.282 nan 8.300 nan 0.000 0.441 312 V N 4.980 124.680 119.914 -0.357 0.000 2.385 312 V HA 0.236 4.887 4.120 0.885 0.000 0.269 312 V C 0.405 176.288 176.094 -0.352 0.000 1.043 312 V CA -0.501 61.667 62.300 -0.220 0.000 0.906 312 V CB 0.999 32.806 31.823 -0.026 0.000 0.995 312 V HN 0.821 nan 8.190 nan 0.000 0.467 313 T N 2.446 116.888 114.554 -0.185 0.000 2.916 313 T HA 0.139 5.020 4.350 0.885 0.000 0.303 313 T C 1.149 175.817 174.700 -0.054 0.000 1.025 313 T CA -0.246 61.782 62.100 -0.121 0.000 1.142 313 T CB 0.762 69.641 68.868 0.017 0.000 0.947 313 T HN 0.661 nan 8.240 nan 0.000 0.544 314 R N 1.236 121.613 120.500 -0.205 0.000 2.120 314 R HA -0.131 4.741 4.340 0.885 0.000 0.234 314 R C 1.982 178.146 176.300 -0.226 0.000 1.123 314 R CA 1.545 57.379 56.100 -0.445 0.000 0.975 314 R CB -0.210 29.591 30.300 -0.831 0.000 0.866 314 R HN 0.787 nan 8.270 nan 0.000 0.446 315 E N -0.246 119.899 120.200 -0.092 0.000 2.153 315 E HA -0.180 4.701 4.350 0.885 0.000 0.194 315 E C 1.371 178.006 176.600 0.058 0.000 0.988 315 E CA 1.077 57.465 56.400 -0.021 0.000 0.811 315 E CB -0.297 29.417 29.700 0.023 0.000 0.746 315 E HN 0.350 nan 8.360 nan 0.000 0.466 316 F N 0.306 120.227 119.950 -0.048 0.000 2.113 316 F HA -0.145 4.912 4.527 0.883 0.000 0.297 316 F C 1.599 177.384 175.800 -0.026 0.000 1.103 316 F CA 0.976 58.963 58.000 -0.021 0.000 1.248 316 F CB -0.262 38.738 39.000 -0.001 0.000 0.999 316 F HN 0.005 nan 8.300 nan 0.000 0.475 317 L N 0.641 121.752 121.223 -0.186 0.000 2.131 317 L HA -0.137 4.734 4.340 0.885 0.000 0.210 317 L C 2.391 179.149 176.870 -0.186 0.000 1.092 317 L CA 1.558 56.242 54.840 -0.259 0.000 0.759 317 L CB -1.488 40.551 42.059 -0.033 0.000 0.903 317 L HN 0.233 nan 8.230 nan 0.000 0.435 318 R N -0.415 120.002 120.500 -0.138 0.000 2.276 318 R HA -0.022 4.849 4.340 0.885 0.000 0.203 318 R C 1.707 177.954 176.300 -0.088 0.000 1.017 318 R CA 0.901 56.943 56.100 -0.097 0.000 1.010 318 R CB -0.048 30.198 30.300 -0.090 0.000 0.900 318 R HN 0.411 nan 8.270 nan 0.000 0.469 319 S N -0.228 115.403 115.700 -0.116 0.000 2.622 319 S HA 0.226 5.227 4.470 0.885 0.000 0.236 319 S C 0.452 174.980 174.600 -0.120 0.000 0.956 319 S CA -0.457 57.693 58.200 -0.085 0.000 0.971 319 S CB -0.017 63.166 63.200 -0.027 0.000 0.782 319 S HN 0.038 nan 8.310 nan 0.000 0.468 320 L N 1.491 122.624 121.223 -0.150 0.000 2.375 320 L HA 0.503 5.374 4.340 0.885 0.000 0.268 320 L C 0.703 177.566 176.870 -0.011 0.000 1.058 320 L CA -1.290 53.480 54.840 -0.117 0.000 0.803 320 L CB 0.761 42.723 42.059 -0.162 0.000 1.212 320 L HN 0.084 nan 8.230 nan 0.000 0.451 321 R N 1.016 121.545 120.500 0.049 0.000 2.500 321 R HA -0.144 4.727 4.340 0.885 0.000 0.281 321 R C 0.907 177.228 176.300 0.035 0.000 0.953 321 R CA -0.121 56.019 56.100 0.067 0.000 1.108 321 R CB 0.159 30.539 30.300 0.134 0.000 0.901 321 R HN 0.409 nan 8.270 nan 0.000 0.410 322 K N 4.552 124.936 120.400 -0.026 0.000 2.117 322 K HA -0.221 4.630 4.320 0.885 0.000 0.215 322 K C -1.000 175.517 176.600 -0.138 0.000 1.053 322 K CA 2.251 58.497 56.287 -0.068 0.000 0.935 322 K CB -0.966 31.491 32.500 -0.072 0.000 0.719 322 K HN 0.451 nan 8.250 nan 0.000 0.460 323 P HA -0.122 nan 4.420 nan 0.000 0.215 323 P C 0.899 177.855 177.300 -0.574 0.000 1.153 323 P CA 1.465 64.266 63.100 -0.499 0.000 0.853 323 P CB -0.028 31.204 31.700 -0.780 0.000 0.788 324 F N -0.542 119.331 119.950 -0.128 0.000 2.317 324 F HA -0.030 5.024 4.527 0.879 0.000 0.293 324 F C 2.574 178.332 175.800 -0.069 0.000 1.085 324 F CA 1.122 59.058 58.000 -0.106 0.000 1.390 324 F CB -1.496 37.429 39.000 -0.126 0.000 1.077 324 F HN -0.093 nan 8.300 nan 0.000 0.517 325 S N 0.851 116.594 115.700 0.073 0.000 2.353 325 S HA -0.264 4.738 4.470 0.885 0.000 0.222 325 S C 1.364 175.973 174.600 0.015 0.000 1.035 325 S CA 1.744 59.952 58.200 0.014 0.000 1.025 325 S CB -1.138 62.048 63.200 -0.023 0.000 0.902 325 S HN 0.508 nan 8.310 nan 0.000 0.440 326 D N 0.372 120.764 120.400 -0.013 0.000 2.324 326 D HA 0.215 5.386 4.640 0.885 0.000 0.235 326 D C 1.234 177.536 176.300 0.002 0.000 1.095 326 D CA -0.015 53.980 54.000 -0.008 0.000 0.871 326 D CB -0.300 40.482 40.800 -0.030 0.000 0.906 326 D HN 0.591 nan 8.370 nan 0.000 0.522 327 I N 0.041 120.626 120.570 0.025 0.000 3.081 327 I HA 0.026 4.727 4.170 0.885 0.000 0.274 327 I C 1.654 177.838 176.117 0.112 0.000 1.178 327 I CA 0.171 61.508 61.300 0.061 0.000 1.460 327 I CB 0.233 38.273 38.000 0.067 0.000 1.137 327 I HN 0.050 nan 8.210 nan 0.000 0.443 328 I N -0.698 119.947 120.570 0.125 0.000 2.584 328 I HA -0.056 4.645 4.170 0.885 0.000 0.255 328 I C 2.177 178.392 176.117 0.164 0.000 1.145 328 I CA 1.286 62.667 61.300 0.135 0.000 1.462 328 I CB -0.767 37.345 38.000 0.186 0.000 1.102 328 I HN 0.047 nan 8.210 nan 0.000 0.433 329 E N 2.004 122.307 120.200 0.171 0.000 2.070 329 E HA -0.159 4.723 4.350 0.885 0.000 0.197 329 E C -0.192 176.502 176.600 0.156 0.000 1.004 329 E CA 2.157 58.677 56.400 0.201 0.000 0.805 329 E CB -1.715 28.037 29.700 0.086 0.000 0.744 329 E HN 0.372 nan 8.360 nan 0.000 0.451 330 P HA -0.161 nan 4.420 nan 0.000 0.216 330 P C 0.740 178.041 177.300 0.002 0.000 1.150 330 P CA 1.934 65.046 63.100 0.021 0.000 0.843 330 P CB 0.008 31.688 31.700 -0.034 0.000 0.787 331 K N -1.720 118.610 120.400 -0.116 0.000 2.147 331 K HA -0.093 4.758 4.320 0.885 0.000 0.205 331 K C 1.755 178.325 176.600 -0.050 0.000 1.049 331 K CA 1.290 57.449 56.287 -0.213 0.000 0.936 331 K CB -1.116 31.127 32.500 -0.428 0.000 0.722 331 K HN 0.128 nan 8.250 nan 0.000 0.446 332 F N 1.482 121.443 119.950 0.019 0.000 2.146 332 F HA -0.115 4.980 4.527 0.948 0.000 0.298 332 F C 1.948 177.780 175.800 0.054 0.000 1.096 332 F CA 1.380 59.405 58.000 0.041 0.000 1.275 332 F CB -0.139 38.871 39.000 0.017 0.000 1.008 332 F HN 0.109 nan 8.300 nan 0.000 0.480 333 E N -0.845 119.497 120.200 0.236 0.000 2.106 333 E HA -0.218 4.663 4.350 0.885 0.000 0.192 333 E C 2.019 178.695 176.600 0.126 0.000 0.984 333 E CA 1.198 57.688 56.400 0.151 0.000 0.806 333 E CB -0.410 29.359 29.700 0.115 0.000 0.750 333 E HN 0.434 nan 8.360 nan 0.000 0.458 334 F N 1.818 121.782 119.950 0.022 0.000 2.060 334 F HA -0.139 4.963 4.527 0.959 0.000 0.295 334 F C 2.347 178.193 175.800 0.077 0.000 1.120 334 F CA 1.522 59.532 58.000 0.017 0.000 1.205 334 F CB -0.450 38.512 39.000 -0.063 0.000 0.986 334 F HN -0.054 nan 8.300 nan 0.000 0.470 335 A N 0.379 123.259 122.820 0.099 0.000 1.903 335 A HA -0.224 4.627 4.320 0.885 0.000 0.219 335 A C 2.298 179.887 177.584 0.009 0.000 1.191 335 A CA 2.511 54.589 52.037 0.068 0.000 0.638 335 A CB -1.578 17.488 19.000 0.111 0.000 0.823 335 A HN 0.357 nan 8.150 nan 0.000 0.451 336 V N 0.014 119.950 119.914 0.037 0.000 2.255 336 V HA -0.333 4.318 4.120 0.885 0.000 0.247 336 V C 2.494 178.563 176.094 -0.041 0.000 1.051 336 V CA 2.599 64.917 62.300 0.029 0.000 1.018 336 V CB -0.729 31.133 31.823 0.066 0.000 0.641 336 V HN 0.610 nan 8.190 nan 0.000 0.445 337 K N -0.939 119.411 120.400 -0.083 0.000 2.097 337 K HA -0.148 4.703 4.320 0.885 0.000 0.205 337 K C 2.072 178.576 176.600 -0.159 0.000 1.050 337 K CA 1.612 57.832 56.287 -0.112 0.000 0.938 337 K CB -0.328 32.108 32.500 -0.105 0.000 0.718 337 K HN 0.415 nan 8.250 nan 0.000 0.442 338 F N 2.833 122.512 119.950 -0.452 0.000 2.113 338 F HA -0.123 4.991 4.527 0.979 0.000 0.297 338 F C 1.611 177.257 175.800 -0.257 0.000 1.103 338 F CA 1.317 59.040 58.000 -0.462 0.000 1.248 338 F CB -0.199 38.349 39.000 -0.752 0.000 0.999 338 F HN 0.014 nan 8.300 nan 0.000 0.475 339 N N 0.738 119.323 118.700 -0.192 0.000 2.443 339 N HA -0.115 5.156 4.740 0.885 0.000 0.184 339 N C 1.899 177.265 175.510 -0.240 0.000 1.037 339 N CA 0.994 53.915 53.050 -0.216 0.000 0.896 339 N CB -0.490 37.965 38.487 -0.053 0.000 0.959 339 N HN 0.421 nan 8.380 nan 0.000 0.442 340 A N 0.715 123.404 122.820 -0.220 0.000 1.969 340 A HA -0.036 4.815 4.320 0.885 0.000 0.218 340 A C 2.016 179.457 177.584 -0.239 0.000 1.169 340 A CA 0.737 52.663 52.037 -0.184 0.000 0.635 340 A CB -0.411 18.506 19.000 -0.138 0.000 0.810 340 A HN 0.149 nan 8.150 nan 0.000 0.445 341 L N -0.100 120.922 121.223 -0.336 0.000 2.549 341 L HA -0.036 4.835 4.340 0.885 0.000 0.229 341 L C 0.413 177.044 176.870 -0.398 0.000 1.158 341 L CA 0.770 55.395 54.840 -0.359 0.000 0.842 341 L CB -0.959 40.837 42.059 -0.438 0.000 0.952 341 L HN 0.449 nan 8.230 nan 0.000 0.452 342 E N 0.500 120.484 120.200 -0.360 0.000 2.197 342 E HA -0.225 4.656 4.350 0.885 0.000 0.184 342 E C -0.400 175.992 176.600 -0.346 0.000 1.439 342 E CA 0.023 56.239 56.400 -0.306 0.000 0.688 342 E CB -1.283 28.270 29.700 -0.244 0.000 1.090 342 E HN 0.429 nan 8.360 nan 0.000 0.341 343 L N 0.867 121.893 121.223 -0.329 0.000 2.416 343 L HA 0.469 5.341 4.340 0.885 0.000 0.262 343 L C 0.720 177.549 176.870 -0.069 0.000 1.093 343 L CA -0.696 54.036 54.840 -0.180 0.000 0.801 343 L CB 0.632 42.545 42.059 -0.243 0.000 1.191 343 L HN 0.172 nan 8.230 nan 0.000 0.459 344 D N -2.467 117.936 120.400 0.005 0.000 2.450 344 D HA 0.178 5.349 4.640 0.885 0.000 0.238 344 D C 0.158 176.428 176.300 -0.050 0.000 1.020 344 D CA -0.706 53.286 54.000 -0.013 0.000 1.010 344 D CB 0.831 41.622 40.800 -0.015 0.000 1.342 344 D HN 0.368 nan 8.370 nan 0.000 0.530 345 D N -0.170 120.216 120.400 -0.024 0.000 2.191 345 D HA -0.257 4.914 4.640 0.885 0.000 0.195 345 D C 1.885 178.000 176.300 -0.309 0.000 1.003 345 D CA 2.195 56.124 54.000 -0.118 0.000 0.867 345 D CB -0.170 40.719 40.800 0.148 0.000 0.926 345 D HN 0.514 nan 8.370 nan 0.000 0.450 346 S N 0.913 116.350 115.700 -0.439 0.000 2.382 346 S HA -0.166 4.836 4.470 0.885 0.000 0.228 346 S C 1.470 176.032 174.600 -0.063 0.000 1.027 346 S CA 1.146 58.980 58.200 -0.609 0.000 0.991 346 S CB -0.034 62.875 63.200 -0.485 0.000 0.823 346 S HN 0.116 nan 8.310 nan 0.000 0.469 347 D N 2.026 122.382 120.400 -0.072 0.000 2.120 347 D HA 0.082 5.253 4.640 0.885 0.000 0.202 347 D C 2.146 178.530 176.300 0.139 0.000 0.972 347 D CA 0.867 54.882 54.000 0.025 0.000 0.837 347 D CB -0.617 40.158 40.800 -0.043 0.000 0.989 347 D HN 0.366 nan 8.370 nan 0.000 0.469 348 L N 1.270 122.544 121.223 0.086 0.000 2.043 348 L HA -0.234 4.637 4.340 0.885 0.000 0.212 348 L C 2.661 179.668 176.870 0.228 0.000 1.075 348 L CA 1.353 56.328 54.840 0.225 0.000 0.752 348 L CB -0.590 41.578 42.059 0.181 0.000 0.891 348 L HN -0.015 nan 8.230 nan 0.000 0.432 349 A N 0.244 123.060 122.820 -0.006 0.000 1.873 349 A HA -0.229 4.622 4.320 0.885 0.000 0.218 349 A C 2.250 180.079 177.584 0.408 0.000 1.193 349 A CA 1.951 54.117 52.037 0.215 0.000 0.629 349 A CB -0.832 18.292 19.000 0.207 0.000 0.826 349 A HN 0.388 nan 8.150 nan 0.000 0.447 350 L N -2.413 119.025 121.223 0.359 0.000 2.027 350 L HA -0.122 4.749 4.340 0.885 0.000 0.206 350 L C 2.492 179.620 176.870 0.430 0.000 1.074 350 L CA 1.470 56.551 54.840 0.402 0.000 0.745 350 L CB -0.627 41.670 42.059 0.397 0.000 0.898 350 L HN 0.460 nan 8.230 nan 0.000 0.433 351 F N 1.718 121.822 119.950 0.256 0.000 2.091 351 F HA -0.273 4.766 4.527 0.853 0.000 0.299 351 F C 2.349 178.286 175.800 0.228 0.000 1.103 351 F CA 1.969 60.114 58.000 0.242 0.000 1.228 351 F CB -0.363 38.785 39.000 0.247 0.000 0.984 351 F HN 0.074 nan 8.300 nan 0.000 0.477 352 I N -1.428 119.213 120.570 0.118 0.000 2.546 352 I HA 0.021 4.722 4.170 0.885 0.000 0.255 352 I C 2.225 178.444 176.117 0.170 0.000 1.163 352 I CA 1.265 62.551 61.300 -0.024 0.000 1.457 352 I CB -1.192 36.804 38.000 -0.007 0.000 1.092 352 I HN 0.092 nan 8.210 nan 0.000 0.434 353 A N 1.816 124.845 122.820 0.348 0.000 1.898 353 A HA 0.082 4.934 4.320 0.885 0.000 0.216 353 A C 2.554 180.267 177.584 0.215 0.000 1.181 353 A CA 1.606 53.851 52.037 0.346 0.000 0.620 353 A CB -0.950 18.272 19.000 0.370 0.000 0.819 353 A HN 0.563 nan 8.150 nan 0.000 0.442 354 A N -0.573 122.366 122.820 0.199 0.000 2.070 354 A HA 0.020 4.871 4.320 0.885 0.000 0.220 354 A C 2.017 179.643 177.584 0.070 0.000 1.159 354 A CA 1.349 53.484 52.037 0.163 0.000 0.656 354 A CB -0.491 18.640 19.000 0.220 0.000 0.800 354 A HN 0.521 nan 8.150 nan 0.000 0.453 355 I N -1.015 119.540 120.570 -0.024 0.000 2.429 355 I HA -0.097 4.604 4.170 0.885 0.000 0.247 355 I C 2.149 178.276 176.117 0.017 0.000 1.099 355 I CA 0.807 62.060 61.300 -0.079 0.000 1.422 355 I CB -0.163 37.688 38.000 -0.249 0.000 1.112 355 I HN 0.240 nan 8.210 nan 0.000 0.430 356 I N 0.555 121.163 120.570 0.062 0.000 2.315 356 I HA -0.215 4.486 4.170 0.885 0.000 0.248 356 I C 0.981 177.203 176.117 0.174 0.000 1.117 356 I CA 1.164 62.532 61.300 0.112 0.000 1.404 356 I CB 0.058 38.123 38.000 0.107 0.000 1.071 356 I HN 0.122 nan 8.210 nan 0.000 0.419 357 L N 1.400 122.727 121.223 0.174 0.000 2.536 357 L HA 0.134 5.005 4.340 0.885 0.000 0.242 357 L C -0.156 176.794 176.870 0.133 0.000 1.280 357 L CA -0.270 54.685 54.840 0.192 0.000 1.221 357 L CB 0.422 42.608 42.059 0.211 0.000 1.449 357 L HN 0.277 nan 8.230 nan 0.000 0.405 358 C N 0.785 120.153 119.300 0.113 0.000 2.225 358 C HA 0.483 5.475 4.460 0.885 0.000 0.323 358 C C 1.815 176.845 174.990 0.067 0.000 1.164 358 C CA -0.769 58.298 59.018 0.081 0.000 1.565 358 C CB -0.254 27.526 27.740 0.066 0.000 2.124 358 C HN 0.842 nan 8.230 nan 0.000 0.461 359 G N 3.280 112.115 108.800 0.058 0.000 2.807 359 G HA2 -0.078 4.413 3.960 0.885 0.000 0.207 359 G HA3 -0.078 4.413 3.960 0.885 0.000 0.207 359 G C 0.881 175.794 174.900 0.021 0.000 1.151 359 G CA 0.776 45.900 45.100 0.041 0.000 0.800 359 G HN 0.852 nan 8.290 nan 0.000 0.523 360 D N -0.645 119.764 120.400 0.016 0.000 2.349 360 D HA 0.072 5.243 4.640 0.885 0.000 0.214 360 D C 1.075 177.344 176.300 -0.052 0.000 1.063 360 D CA -0.388 53.606 54.000 -0.009 0.000 0.847 360 D CB 0.226 41.026 40.800 0.000 0.000 0.933 360 D HN -0.070 nan 8.370 nan 0.000 0.513 361 R N 1.506 121.974 120.500 -0.053 0.000 2.643 361 R HA 0.222 5.093 4.340 0.885 0.000 0.270 361 R C -2.158 174.007 176.300 -0.225 0.000 1.061 361 R CA -1.591 54.411 56.100 -0.164 0.000 1.107 361 R CB -0.734 29.546 30.300 -0.033 0.000 0.999 361 R HN 0.198 nan 8.270 nan 0.000 0.460 362 P HA 0.167 nan 4.420 nan 0.000 0.287 362 P C 0.256 177.459 177.300 -0.162 0.000 1.294 362 P CA -0.005 62.919 63.100 -0.293 0.000 0.776 362 P CB 1.063 32.549 31.700 -0.356 0.000 0.889 363 G N 2.535 111.306 108.800 -0.048 0.000 2.192 363 G HA2 -0.166 4.325 3.960 0.885 0.000 0.193 363 G HA3 -0.166 4.325 3.960 0.885 0.000 0.193 363 G C -0.054 174.867 174.900 0.036 0.000 0.999 363 G CA -0.547 44.566 45.100 0.023 0.000 0.659 363 G HN 0.446 nan 8.290 nan 0.000 0.503 364 L N 1.075 122.312 121.223 0.024 0.000 2.453 364 L HA 0.344 5.215 4.340 0.885 0.000 0.272 364 L C 2.093 178.983 176.870 0.034 0.000 1.182 364 L CA -0.160 54.703 54.840 0.038 0.000 0.858 364 L CB 0.707 42.785 42.059 0.033 0.000 1.120 364 L HN 0.179 nan 8.230 nan 0.000 0.474 365 M N 1.628 121.258 119.600 0.050 0.000 2.155 365 M HA -0.038 4.973 4.480 0.885 0.000 0.258 365 M C 1.002 177.346 176.300 0.073 0.000 1.092 365 M CA 1.157 56.482 55.300 0.043 0.000 1.153 365 M CB -0.074 32.539 32.600 0.021 0.000 1.316 365 M HN 0.543 nan 8.290 nan 0.000 0.431 366 N N 1.537 120.313 118.700 0.127 0.000 3.322 366 N HA 0.122 5.393 4.740 0.885 0.000 0.290 366 N C 0.579 176.123 175.510 0.057 0.000 1.297 366 N CA -0.013 53.102 53.050 0.109 0.000 1.167 366 N CB 0.585 39.159 38.487 0.146 0.000 1.434 366 N HN -0.003 nan 8.380 nan 0.000 0.526 367 V N 2.683 122.622 119.914 0.042 0.000 2.282 367 V HA -0.187 4.464 4.120 0.885 0.000 0.249 367 V C -0.642 175.467 176.094 0.025 0.000 1.057 367 V CA 1.797 64.114 62.300 0.029 0.000 1.032 367 V CB -1.042 30.793 31.823 0.021 0.000 0.645 367 V HN 0.433 nan 8.190 nan 0.000 0.447 368 P HA -0.187 nan 4.420 nan 0.000 0.215 368 P C 1.733 179.041 177.300 0.013 0.000 1.157 368 P CA 1.376 64.487 63.100 0.018 0.000 0.874 368 P CB -0.096 31.615 31.700 0.018 0.000 0.790 369 R N -0.004 120.501 120.500 0.009 0.000 2.120 369 R HA -0.081 4.791 4.340 0.885 0.000 0.234 369 R C 1.799 178.098 176.300 -0.000 0.000 1.123 369 R CA 1.491 57.587 56.100 -0.007 0.000 0.975 369 R CB -1.536 28.744 30.300 -0.033 0.000 0.866 369 R HN 0.031 nan 8.270 nan 0.000 0.446 370 V N 0.756 120.677 119.914 0.011 0.000 2.283 370 V HA -0.168 4.483 4.120 0.885 0.000 0.243 370 V C 2.037 178.157 176.094 0.043 0.000 1.039 370 V CA 2.093 64.410 62.300 0.028 0.000 1.016 370 V CB -0.508 31.335 31.823 0.034 0.000 0.650 370 V HN 0.383 nan 8.190 nan 0.000 0.449 371 E N 0.465 120.686 120.200 0.036 0.000 2.130 371 E HA -0.252 4.629 4.350 0.885 0.000 0.196 371 E C 2.310 178.930 176.600 0.034 0.000 0.998 371 E CA 1.392 57.816 56.400 0.039 0.000 0.806 371 E CB -0.329 29.390 29.700 0.031 0.000 0.738 371 E HN 0.611 nan 8.360 nan 0.000 0.459 372 A N 1.415 124.247 122.820 0.021 0.000 1.858 372 A HA -0.193 4.659 4.320 0.885 0.000 0.216 372 A C 2.205 179.795 177.584 0.010 0.000 1.190 372 A CA 1.267 53.308 52.037 0.007 0.000 0.617 372 A CB -0.668 18.330 19.000 -0.003 0.000 0.827 372 A HN 0.139 nan 8.150 nan 0.000 0.443 373 I N -0.542 120.047 120.570 0.030 0.000 2.163 373 I HA -0.329 4.372 4.170 0.885 0.000 0.243 373 I C 2.838 179.005 176.117 0.083 0.000 1.085 373 I CA 1.930 63.267 61.300 0.062 0.000 1.347 373 I CB -0.477 37.584 38.000 0.101 0.000 1.044 373 I HN 0.556 nan 8.210 nan 0.000 0.408 374 Q N 0.953 120.808 119.800 0.091 0.000 2.124 374 Q HA -0.299 4.572 4.340 0.885 0.000 0.202 374 Q C 1.747 177.803 176.000 0.094 0.000 0.977 374 Q CA 2.227 58.097 55.803 0.112 0.000 0.850 374 Q CB -0.071 28.731 28.738 0.106 0.000 0.901 374 Q HN 0.433 nan 8.270 nan 0.000 0.429 375 D N -0.948 119.485 120.400 0.055 0.000 2.178 375 D HA -0.112 5.059 4.640 0.885 0.000 0.201 375 D C 1.481 177.774 176.300 -0.012 0.000 0.980 375 D CA 1.657 55.681 54.000 0.039 0.000 0.842 375 D CB 0.097 40.908 40.800 0.020 0.000 0.948 375 D HN 0.285 nan 8.370 nan 0.000 0.472 376 T N -0.176 114.330 114.554 -0.079 0.000 2.737 376 T HA -0.072 4.809 4.350 0.885 0.000 0.265 376 T C 2.085 176.642 174.700 -0.237 0.000 1.038 376 T CA 0.842 62.787 62.100 -0.259 0.000 1.144 376 T CB -0.215 68.389 68.868 -0.440 0.000 0.866 376 T HN 0.173 nan 8.240 nan 0.000 0.434 377 I N 1.032 121.591 120.570 -0.018 0.000 2.127 377 I HA -0.174 4.527 4.170 0.885 0.000 0.241 377 I C 2.350 178.598 176.117 0.218 0.000 1.075 377 I CA 1.383 62.824 61.300 0.235 0.000 1.334 377 I CB -0.547 37.644 38.000 0.318 0.000 1.040 377 I HN 0.167 nan 8.210 nan 0.000 0.405 378 L N 0.164 121.506 121.223 0.199 0.000 2.127 378 L HA -0.218 4.653 4.340 0.885 0.000 0.211 378 L C 2.765 179.740 176.870 0.174 0.000 1.089 378 L CA 1.345 56.348 54.840 0.270 0.000 0.757 378 L CB -0.531 41.693 42.059 0.276 0.000 0.899 378 L HN 0.236 nan 8.230 nan 0.000 0.434 379 R N -0.548 119.989 120.500 0.061 0.000 2.093 379 R HA -0.010 4.861 4.340 0.885 0.000 0.224 379 R C 2.406 178.735 176.300 0.048 0.000 1.101 379 R CA 1.059 57.153 56.100 -0.010 0.000 0.979 379 R CB -0.298 29.960 30.300 -0.069 0.000 0.877 379 R HN 0.311 nan 8.270 nan 0.000 0.441 380 A N 1.427 124.298 122.820 0.085 0.000 1.930 380 A HA -0.133 4.719 4.320 0.885 0.000 0.217 380 A C 2.064 179.835 177.584 0.311 0.000 1.175 380 A CA 0.869 53.037 52.037 0.218 0.000 0.627 380 A CB -0.342 18.858 19.000 0.333 0.000 0.815 380 A HN 0.195 nan 8.150 nan 0.000 0.443 381 L N 0.219 121.616 121.223 0.290 0.000 1.994 381 L HA -0.130 4.741 4.340 0.885 0.000 0.208 381 L C 2.260 179.248 176.870 0.196 0.000 1.071 381 L CA 2.834 57.871 54.840 0.329 0.000 0.745 381 L CB -0.863 41.458 42.059 0.436 0.000 0.892 381 L HN 0.559 nan 8.230 nan 0.000 0.431 382 E N -0.622 119.552 120.200 -0.042 0.000 2.013 382 E HA -0.344 4.537 4.350 0.885 0.000 0.202 382 E C 2.105 178.624 176.600 -0.134 0.000 1.018 382 E CA 2.273 58.393 56.400 -0.468 0.000 0.834 382 E CB -0.767 28.522 29.700 -0.684 0.000 0.770 382 E HN 0.416 nan 8.360 nan 0.000 0.459 383 F N 1.303 121.178 119.950 -0.125 0.000 2.032 383 F HA -0.349 4.708 4.527 0.884 0.000 0.297 383 F C 2.437 178.256 175.800 0.032 0.000 1.125 383 F CA 2.759 60.730 58.000 -0.047 0.000 1.202 383 F CB -1.176 37.814 39.000 -0.018 0.000 0.958 383 F HN 0.321 nan 8.300 nan 0.000 0.491 384 H N 0.030 119.033 119.070 -0.111 0.000 2.321 384 H HA -0.227 4.860 4.556 0.884 0.000 0.295 384 H C 2.357 177.524 175.328 -0.269 0.000 1.102 384 H CA 2.018 57.936 56.048 -0.217 0.000 1.266 384 H CB -0.304 29.468 29.762 0.016 0.000 1.363 384 H HN 0.397 nan 8.280 nan 0.000 0.492 385 L N 0.684 121.793 121.223 -0.189 0.000 1.955 385 L HA -0.258 4.613 4.340 0.885 0.000 0.213 385 L C 2.944 179.684 176.870 -0.217 0.000 1.072 385 L CA 1.708 56.421 54.840 -0.212 0.000 0.755 385 L CB -0.806 41.252 42.059 -0.001 0.000 0.888 385 L HN 0.459 nan 8.230 nan 0.000 0.432 386 Q N 0.662 120.347 119.800 -0.192 0.000 2.325 386 Q HA -0.246 4.626 4.340 0.885 0.000 0.211 386 Q C 1.733 177.585 176.000 -0.247 0.000 0.988 386 Q CA 2.115 57.805 55.803 -0.188 0.000 0.887 386 Q CB -0.049 28.579 28.738 -0.182 0.000 0.915 386 Q HN 0.542 nan 8.270 nan 0.000 0.440 387 A N 0.947 123.549 122.820 -0.363 0.000 1.881 387 A HA -0.062 4.790 4.320 0.885 0.000 0.210 387 A C 1.978 179.395 177.584 -0.278 0.000 1.239 387 A CA 0.846 52.673 52.037 -0.349 0.000 0.629 387 A CB -0.742 17.955 19.000 -0.504 0.000 0.906 387 A HN 0.582 nan 8.150 nan 0.000 0.460 388 N N -1.266 117.203 118.700 -0.384 0.000 2.120 388 N HA -0.138 5.134 4.740 0.885 0.000 0.188 388 N C -0.206 174.986 175.510 -0.529 0.000 1.024 388 N CA 0.819 53.556 53.050 -0.522 0.000 0.852 388 N CB -0.032 37.919 38.487 -0.894 0.000 1.003 388 N HN 0.484 nan 8.380 nan 0.000 0.424 389 H N -0.419 118.534 119.070 -0.195 0.000 2.418 389 H HA 0.209 5.296 4.556 0.884 0.000 0.238 389 H C -1.767 173.489 175.328 -0.120 0.000 1.403 389 H CA -1.811 54.150 56.048 -0.144 0.000 1.419 389 H CB 1.371 31.045 29.762 -0.146 0.000 1.463 389 H HN 0.409 nan 8.280 nan 0.000 0.515 390 P HA -0.063 nan 4.420 nan 0.000 0.226 390 P C 0.441 177.728 177.300 -0.022 0.000 1.153 390 P CA 0.780 63.854 63.100 -0.044 0.000 0.777 390 P CB 0.705 32.370 31.700 -0.058 0.000 0.794 391 D N -0.109 120.289 120.400 -0.004 0.000 2.360 391 D HA 0.125 5.296 4.640 0.885 0.000 0.210 391 D C 0.809 177.110 176.300 0.003 0.000 1.047 391 D CA 0.183 54.181 54.000 -0.004 0.000 0.854 391 D CB 0.092 40.888 40.800 -0.007 0.000 0.936 391 D HN 0.104 nan 8.370 nan 0.000 0.514 392 A N 1.411 124.234 122.820 0.005 0.000 2.923 392 A HA 0.132 4.983 4.320 0.885 0.000 0.306 392 A C 1.381 178.981 177.584 0.028 0.000 1.542 392 A CA -0.360 51.681 52.037 0.006 0.000 1.225 392 A CB -0.014 18.964 19.000 -0.037 0.000 1.147 392 A HN -0.017 nan 8.150 nan 0.000 0.542 393 Q N 0.356 120.184 119.800 0.048 0.000 2.112 393 Q HA -0.215 4.656 4.340 0.885 0.000 0.206 393 Q C 0.077 175.995 176.000 -0.138 0.000 0.987 393 Q CA 1.913 57.695 55.803 -0.034 0.000 0.858 393 Q CB -0.196 28.545 28.738 0.005 0.000 0.905 393 Q HN 0.957 nan 8.270 nan 0.000 0.420 394 Y N -0.546 119.765 120.300 0.019 0.000 2.658 394 Y HA 0.087 5.167 4.550 0.883 0.000 0.276 394 Y C 1.217 177.139 175.900 0.036 0.000 1.167 394 Y CA -0.448 57.675 58.100 0.039 0.000 1.230 394 Y CB 0.194 38.666 38.460 0.019 0.000 1.144 394 Y HN 0.071 nan 8.280 nan 0.000 0.529 395 L N -0.302 121.001 121.223 0.134 0.000 2.079 395 L HA -0.230 4.641 4.340 0.885 0.000 0.210 395 L C 2.092 179.026 176.870 0.107 0.000 1.081 395 L CA 1.806 56.688 54.840 0.070 0.000 0.752 395 L CB -0.789 41.285 42.059 0.025 0.000 0.896 395 L HN 0.309 nan 8.230 nan 0.000 0.433 396 F N 1.840 121.802 119.950 0.021 0.000 2.060 396 F HA -0.020 5.041 4.527 0.889 0.000 0.295 396 F C -0.519 175.326 175.800 0.074 0.000 1.120 396 F CA 1.449 59.474 58.000 0.042 0.000 1.205 396 F CB -1.718 37.303 39.000 0.034 0.000 0.986 396 F HN 0.173 nan 8.300 nan 0.000 0.470 397 P HA -0.191 nan 4.420 nan 0.000 0.221 397 P C 1.197 178.462 177.300 -0.059 0.000 1.150 397 P CA 1.682 64.728 63.100 -0.089 0.000 0.800 397 P CB -0.172 31.604 31.700 0.125 0.000 0.787 398 K N -0.121 120.281 120.400 0.004 0.000 2.116 398 K HA 0.014 4.865 4.320 0.885 0.000 0.203 398 K C 2.291 178.876 176.600 -0.025 0.000 1.052 398 K CA 0.463 56.752 56.287 0.003 0.000 0.952 398 K CB -0.565 31.947 32.500 0.020 0.000 0.729 398 K HN 0.023 nan 8.250 nan 0.000 0.446 399 L N 0.886 122.067 121.223 -0.069 0.000 2.109 399 L HA -0.099 4.772 4.340 0.885 0.000 0.207 399 L C 2.006 178.880 176.870 0.007 0.000 1.086 399 L CA 0.928 55.719 54.840 -0.081 0.000 0.760 399 L CB -0.105 41.875 42.059 -0.130 0.000 0.910 399 L HN 0.291 nan 8.230 nan 0.000 0.437 400 L N -0.562 120.595 121.223 -0.110 0.000 2.131 400 L HA -0.251 4.620 4.340 0.885 0.000 0.210 400 L C 2.545 179.448 176.870 0.055 0.000 1.092 400 L CA 1.002 55.809 54.840 -0.054 0.000 0.759 400 L CB -0.388 41.509 42.059 -0.270 0.000 0.903 400 L HN 0.370 nan 8.230 nan 0.000 0.435 401 Q N 0.436 120.259 119.800 0.039 0.000 2.079 401 Q HA -0.179 4.692 4.340 0.885 0.000 0.200 401 Q C 2.120 178.211 176.000 0.151 0.000 0.974 401 Q CA 1.508 57.357 55.803 0.076 0.000 0.840 401 Q CB 0.024 28.794 28.738 0.054 0.000 0.898 401 Q HN 0.068 nan 8.270 nan 0.000 0.430 402 K N -0.040 120.478 120.400 0.197 0.000 2.211 402 K HA -0.125 4.727 4.320 0.885 0.000 0.204 402 K C 1.930 178.773 176.600 0.405 0.000 1.047 402 K CA 1.280 57.766 56.287 0.331 0.000 0.935 402 K CB -0.344 32.390 32.500 0.390 0.000 0.728 402 K HN 0.411 nan 8.250 nan 0.000 0.452 403 M N -0.228 119.607 119.600 0.391 0.000 2.254 403 M HA -0.107 4.904 4.480 0.885 0.000 0.265 403 M C 1.883 178.283 176.300 0.167 0.000 1.066 403 M CA 1.226 56.727 55.300 0.335 0.000 1.123 403 M CB 0.019 32.809 32.600 0.318 0.000 1.388 403 M HN 0.118 nan 8.290 nan 0.000 0.425 404 A N 0.016 122.925 122.820 0.149 0.000 1.930 404 A HA -0.133 4.718 4.320 0.885 0.000 0.215 404 A C 1.594 179.237 177.584 0.098 0.000 1.176 404 A CA 1.596 53.692 52.037 0.099 0.000 0.632 404 A CB -0.621 18.428 19.000 0.083 0.000 0.819 404 A HN 0.453 nan 8.150 nan 0.000 0.445 405 D N 0.226 120.713 120.400 0.146 0.000 2.178 405 D HA -0.115 5.056 4.640 0.885 0.000 0.201 405 D C 1.863 178.189 176.300 0.043 0.000 0.980 405 D CA 0.896 54.986 54.000 0.150 0.000 0.842 405 D CB -0.223 40.757 40.800 0.300 0.000 0.948 405 D HN 0.453 nan 8.370 nan 0.000 0.472 406 L N 0.122 121.344 121.223 -0.001 0.000 2.072 406 L HA -0.089 4.782 4.340 0.885 0.000 0.205 406 L C 2.547 179.397 176.870 -0.034 0.000 1.079 406 L CA 0.552 55.302 54.840 -0.150 0.000 0.752 406 L CB -0.155 41.816 42.059 -0.147 0.000 0.906 406 L HN -0.084 nan 8.230 nan 0.000 0.436 407 R N 0.357 120.865 120.500 0.014 0.000 2.103 407 R HA -0.251 4.620 4.340 0.885 0.000 0.242 407 R C 2.243 178.568 176.300 0.043 0.000 1.142 407 R CA 1.846 57.968 56.100 0.036 0.000 0.960 407 R CB -0.348 29.976 30.300 0.040 0.000 0.858 407 R HN 0.256 nan 8.270 nan 0.000 0.439 408 Q N -0.340 119.480 119.800 0.034 0.000 2.049 408 Q HA -0.064 4.808 4.340 0.885 0.000 0.198 408 Q C 1.894 177.909 176.000 0.026 0.000 0.971 408 Q CA 1.583 57.407 55.803 0.034 0.000 0.833 408 Q CB -0.452 28.308 28.738 0.038 0.000 0.896 408 Q HN 0.376 nan 8.270 nan 0.000 0.434 409 L N -0.479 120.735 121.223 -0.015 0.000 2.042 409 L HA -0.141 4.730 4.340 0.885 0.000 0.210 409 L C 2.065 178.956 176.870 0.034 0.000 1.076 409 L CA 1.629 56.428 54.840 -0.068 0.000 0.749 409 L CB -0.617 41.284 42.059 -0.262 0.000 0.893 409 L HN 0.185 nan 8.230 nan 0.000 0.432 410 V N -1.154 118.837 119.914 0.129 0.000 2.358 410 V HA -0.266 4.386 4.120 0.885 0.000 0.246 410 V C 2.452 178.672 176.094 0.210 0.000 1.047 410 V CA 2.082 64.543 62.300 0.268 0.000 1.035 410 V CB -1.023 30.929 31.823 0.215 0.000 0.658 410 V HN 0.520 nan 8.190 nan 0.000 0.452 411 T N -0.065 114.567 114.554 0.130 0.000 2.699 411 T HA -0.251 4.630 4.350 0.885 0.000 0.268 411 T C 1.796 176.549 174.700 0.088 0.000 1.036 411 T CA 1.975 64.136 62.100 0.103 0.000 1.147 411 T CB -0.270 68.640 68.868 0.070 0.000 0.862 411 T HN 0.618 nan 8.240 nan 0.000 0.446 412 E N -0.394 119.852 120.200 0.077 0.000 2.106 412 E HA -0.141 4.740 4.350 0.885 0.000 0.192 412 E C 2.095 178.732 176.600 0.062 0.000 0.984 412 E CA 0.895 57.324 56.400 0.048 0.000 0.806 412 E CB -0.147 29.570 29.700 0.029 0.000 0.750 412 E HN 0.582 nan 8.360 nan 0.000 0.458 413 H N 0.755 119.839 119.070 0.024 0.000 2.357 413 H HA -0.009 5.121 4.556 0.956 0.000 0.301 413 H C 1.920 177.273 175.328 0.043 0.000 1.082 413 H CA 1.781 57.857 56.048 0.045 0.000 1.342 413 H CB -0.108 29.745 29.762 0.151 0.000 1.389 413 H HN 0.138 nan 8.280 nan 0.000 0.511 414 A N 0.474 123.333 122.820 0.064 0.000 1.933 414 A HA -0.224 4.627 4.320 0.885 0.000 0.218 414 A C 2.263 179.790 177.584 -0.094 0.000 1.175 414 A CA 1.780 53.827 52.037 0.016 0.000 0.628 414 A CB -0.528 18.579 19.000 0.178 0.000 0.814 414 A HN 0.687 nan 8.150 nan 0.000 0.444 415 Q N -0.915 118.854 119.800 -0.051 0.000 2.124 415 Q HA -0.097 4.774 4.340 0.885 0.000 0.202 415 Q C 2.146 178.070 176.000 -0.126 0.000 0.977 415 Q CA 1.607 57.371 55.803 -0.065 0.000 0.850 415 Q CB -0.300 28.418 28.738 -0.033 0.000 0.901 415 Q HN 0.706 nan 8.270 nan 0.000 0.429 416 M N -0.519 118.982 119.600 -0.165 0.000 2.254 416 M HA -0.086 4.925 4.480 0.885 0.000 0.265 416 M C 2.069 178.200 176.300 -0.281 0.000 1.066 416 M CA 0.846 56.021 55.300 -0.208 0.000 1.123 416 M CB -0.083 32.407 32.600 -0.183 0.000 1.388 416 M HN 0.264 nan 8.290 nan 0.000 0.425 417 M N 0.187 119.565 119.600 -0.371 0.000 2.086 417 M HA -0.195 4.817 4.480 0.885 0.000 0.261 417 M C 2.207 178.337 176.300 -0.283 0.000 1.067 417 M CA 1.858 56.917 55.300 -0.402 0.000 1.116 417 M CB -1.166 30.998 32.600 -0.726 0.000 1.348 417 M HN 0.260 nan 8.290 nan 0.000 0.407 418 Q N 0.909 120.569 119.800 -0.234 0.000 1.998 418 Q HA -0.202 4.669 4.340 0.885 0.000 0.209 418 Q C 1.924 177.843 176.000 -0.135 0.000 1.002 418 Q CA 2.107 57.824 55.803 -0.144 0.000 0.858 418 Q CB -0.344 28.338 28.738 -0.094 0.000 0.932 418 Q HN 0.247 nan 8.270 nan 0.000 0.416 419 R N 0.024 120.433 120.500 -0.152 0.000 2.127 419 R HA -0.043 4.828 4.340 0.885 0.000 0.238 419 R C 2.381 178.561 176.300 -0.200 0.000 1.134 419 R CA 1.411 57.418 56.100 -0.156 0.000 0.975 419 R CB -0.782 29.421 30.300 -0.161 0.000 0.865 419 R HN 0.499 nan 8.270 nan 0.000 0.447 420 I N 0.690 121.105 120.570 -0.258 0.000 2.546 420 I HA -0.159 4.542 4.170 0.885 0.000 0.255 420 I C 2.525 178.520 176.117 -0.203 0.000 1.163 420 I CA 0.788 61.886 61.300 -0.337 0.000 1.457 420 I CB -0.173 37.532 38.000 -0.492 0.000 1.092 420 I HN -0.003 nan 8.210 nan 0.000 0.434 421 K N 1.523 121.845 120.400 -0.130 0.000 2.167 421 K HA -0.148 4.703 4.320 0.885 0.000 0.203 421 K C 2.024 178.598 176.600 -0.044 0.000 1.052 421 K CA 1.288 57.546 56.287 -0.049 0.000 0.956 421 K CB 0.162 32.644 32.500 -0.030 0.000 0.735 421 K HN 0.036 nan 8.250 nan 0.000 0.451 422 K N 0.259 120.618 120.400 -0.069 0.000 2.076 422 K HA -0.031 4.820 4.320 0.885 0.000 0.204 422 K C 1.857 178.422 176.600 -0.058 0.000 1.051 422 K CA 1.895 58.150 56.287 -0.054 0.000 0.949 422 K CB -0.229 32.236 32.500 -0.058 0.000 0.726 422 K HN 0.258 nan 8.250 nan 0.000 0.443 423 T N -2.167 112.334 114.554 -0.090 0.000 3.040 423 T HA 0.129 5.010 4.350 0.885 0.000 0.252 423 T C 0.420 175.073 174.700 -0.078 0.000 1.064 423 T CA 0.050 62.098 62.100 -0.088 0.000 1.110 423 T CB 0.033 68.830 68.868 -0.118 0.000 0.921 423 T HN -0.068 nan 8.240 nan 0.000 0.480 424 E N 1.932 122.076 120.200 -0.093 0.000 2.464 424 E HA 0.214 5.096 4.350 0.885 0.000 0.260 424 E C 0.997 177.601 176.600 0.007 0.000 1.318 424 E CA -0.133 56.242 56.400 -0.043 0.000 1.571 424 E CB 0.201 29.866 29.700 -0.059 0.000 1.525 424 E HN 0.358 nan 8.360 nan 0.000 0.449 425 T N 0.822 115.383 114.554 0.011 0.000 2.836 425 T HA -0.239 4.642 4.350 0.885 0.000 0.268 425 T C 1.321 176.062 174.700 0.068 0.000 1.080 425 T CA 1.703 63.823 62.100 0.034 0.000 1.128 425 T CB 0.146 69.029 68.868 0.024 0.000 0.839 425 T HN 0.333 nan 8.240 nan 0.000 0.507 426 E N 0.412 120.660 120.200 0.080 0.000 2.208 426 E HA -0.016 4.865 4.350 0.885 0.000 0.193 426 E C 1.357 178.072 176.600 0.192 0.000 0.988 426 E CA 0.971 57.441 56.400 0.116 0.000 0.828 426 E CB -0.052 29.712 29.700 0.106 0.000 0.763 426 E HN 0.695 nan 8.360 nan 0.000 0.478 427 T N -0.666 114.008 114.554 0.199 0.000 2.732 427 T HA 0.323 5.204 4.350 0.885 0.000 0.287 427 T C 0.298 175.228 174.700 0.384 0.000 0.993 427 T CA -0.412 61.901 62.100 0.354 0.000 0.966 427 T CB 1.532 70.543 68.868 0.239 0.000 1.047 427 T HN 0.088 nan 8.240 nan 0.000 0.527 428 S N -0.124 115.914 115.700 0.563 0.000 2.611 428 S HA 0.607 5.609 4.470 0.885 0.000 0.268 428 S C -1.797 173.054 174.600 0.418 0.000 1.156 428 S CA -1.202 57.221 58.200 0.371 0.000 0.817 428 S CB 0.792 64.123 63.200 0.218 0.000 1.122 428 S HN 1.154 nan 8.310 nan 0.000 0.466 429 L N -0.818 120.562 121.223 0.261 0.000 2.401 429 L HA 0.698 5.569 4.340 0.885 0.000 0.266 429 L C -0.179 176.794 176.870 0.173 0.000 0.991 429 L CA -1.029 53.945 54.840 0.223 0.000 0.818 429 L CB -0.031 42.172 42.059 0.240 0.000 1.321 429 L HN 1.011 nan 8.230 nan 0.000 0.413 430 H N 4.443 123.553 119.070 0.067 0.000 3.193 430 H HA -0.007 5.082 4.556 0.889 0.000 0.306 430 H C -1.374 173.991 175.328 0.062 0.000 0.960 430 H CA 0.359 56.432 56.048 0.042 0.000 1.375 430 H CB 0.935 30.716 29.762 0.031 0.000 1.321 430 H HN 0.591 nan 8.280 nan 0.000 0.578 431 P HA -0.265 nan 4.420 nan 0.000 0.218 431 P C 1.576 178.944 177.300 0.113 0.000 1.150 431 P CA 1.039 64.137 63.100 -0.003 0.000 0.841 431 P CB 0.251 31.892 31.700 -0.099 0.000 0.784 432 L N -1.009 120.375 121.223 0.268 0.000 2.056 432 L HA -0.087 4.784 4.340 0.885 0.000 0.207 432 L C 2.294 179.245 176.870 0.135 0.000 1.078 432 L CA 1.724 56.684 54.840 0.200 0.000 0.749 432 L CB -1.415 40.777 42.059 0.222 0.000 0.901 432 L HN -0.173 nan 8.230 nan 0.000 0.433 433 L N -0.805 120.539 121.223 0.202 0.000 2.313 433 L HA -0.070 4.802 4.340 0.885 0.000 0.214 433 L C 2.500 179.544 176.870 0.290 0.000 1.119 433 L CA 1.285 56.269 54.840 0.239 0.000 0.809 433 L CB -1.009 41.265 42.059 0.359 0.000 0.933 433 L HN 0.438 nan 8.230 nan 0.000 0.449 434 Q N -0.613 119.318 119.800 0.220 0.000 2.167 434 Q HA -0.169 4.703 4.340 0.885 0.000 0.202 434 Q C 1.784 177.861 176.000 0.128 0.000 0.970 434 Q CA 1.021 56.934 55.803 0.183 0.000 0.855 434 Q CB 0.299 29.108 28.738 0.120 0.000 0.911 434 Q HN 0.435 nan 8.270 nan 0.000 0.438 435 E N 0.190 120.438 120.200 0.080 0.000 2.112 435 E HA -0.084 4.797 4.350 0.885 0.000 0.190 435 E C 1.953 178.534 176.600 -0.031 0.000 0.979 435 E CA 0.669 57.085 56.400 0.026 0.000 0.814 435 E CB 0.058 29.766 29.700 0.014 0.000 0.762 435 E HN 0.472 nan 8.360 nan 0.000 0.460 436 I N -0.135 120.392 120.570 -0.072 0.000 2.439 436 I HA -0.209 4.493 4.170 0.885 0.000 0.251 436 I C 1.208 177.158 176.117 -0.278 0.000 1.139 436 I CA 0.821 61.987 61.300 -0.224 0.000 1.438 436 I CB -0.154 37.684 38.000 -0.270 0.000 1.085 436 I HN 0.009 nan 8.210 nan 0.000 0.427 437 Y N 1.196 121.505 120.300 0.015 0.000 2.496 437 Y HA 0.098 5.171 4.550 0.873 0.000 0.313 437 Y C 1.673 177.578 175.900 0.009 0.000 1.184 437 Y CA 0.004 58.108 58.100 0.006 0.000 1.275 437 Y CB -0.609 37.866 38.460 0.026 0.000 1.103 437 Y HN 0.015 nan 8.280 nan 0.000 0.513 438 K N -0.239 120.215 120.400 0.091 0.000 2.525 438 K HA -0.042 4.809 4.320 0.885 0.000 0.192 438 K C 0.297 176.944 176.600 0.079 0.000 1.029 438 K CA 0.785 57.117 56.287 0.075 0.000 1.029 438 K CB 0.360 32.882 32.500 0.037 0.000 0.814 438 K HN 0.324 nan 8.250 nan 0.000 0.503 439 D N -3.025 117.426 120.400 0.086 0.000 1.950 439 D HA 0.079 5.250 4.640 0.885 0.000 0.051 439 D C -0.326 176.075 176.300 0.169 0.000 1.459 439 D CA 1.106 55.190 54.000 0.141 0.000 0.875 439 D CB 0.462 41.381 40.800 0.198 0.000 3.057 439 D HN 0.013 nan 8.370 nan 0.000 0.195 440 M N 0.000 119.667 119.600 0.111 0.000 2.572 440 M HA 0.000 5.011 4.480 0.885 0.000 0.227 440 M CA 0.000 nan 55.300 nan 0.000 0.988 440 M CB 0.000 nan 32.600 nan 0.000 1.302 440 M HN 0.000 nan 8.290 nan 0.000 0.411