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 2r58_1_A DATA FIRST_RESID 174 DATA SEQUENCE AFDWDAYLEE TGSEAAPAKC FKQAQNPPNN DFKIGMKLEA LDPRNVTSTC DATA SEQUENCE IATVVGVLGS RLRLRLDGSD SQNDFWRLVD STEIHAIGHC EKNGGMLQPP DATA SEQUENCE LGFCMNASSW PGYLCKILNN AMVAPEEIFQ PEPPEPEENL FKVGQKLEAV DATA SEQUENCE DKKNPQLICC ATVDAIKDDQ IHVTFDGWRG AFDYWCNYRS RDIFPAGWCA DATA SEQUENCE RSCHPMQPPG HK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 174 A C 0.000 177.633 177.584 0.082 0.000 1.274 174 A CA 0.000 52.081 52.037 0.074 0.000 0.836 174 A CB 0.000 19.031 19.000 0.052 0.000 0.831 175 F N 2.820 122.738 119.950 -0.053 0.000 2.467 175 F HA 0.393 4.915 4.527 -0.008 0.000 0.362 175 F C 0.489 176.214 175.800 -0.124 0.000 1.090 175 F CA 0.197 58.099 58.000 -0.163 0.000 1.202 175 F CB 0.724 39.528 39.000 -0.327 0.000 1.113 175 F HN 0.597 nan 8.300 nan 0.000 0.541 176 D N 6.569 126.479 120.400 -0.817 0.000 2.498 176 D HA -0.037 4.599 4.640 -0.007 0.000 0.229 176 D C 0.628 176.529 176.300 -0.666 0.000 1.188 176 D CA 0.174 53.852 54.000 -0.537 0.000 1.028 176 D CB -0.156 40.428 40.800 -0.360 0.000 1.087 176 D HN 0.715 nan 8.370 nan 0.000 0.510 177 W N 1.625 122.745 121.300 -0.301 0.000 2.338 177 W HA -0.155 4.499 4.660 -0.009 0.000 0.304 177 W C 1.857 178.400 176.519 0.040 0.000 1.212 177 W CA 0.323 57.674 57.345 0.010 0.000 1.264 177 W CB 0.271 29.841 29.460 0.184 0.000 1.142 177 W HN 0.307 nan 8.180 nan 0.000 0.512 178 D N -0.349 120.189 120.400 0.230 0.000 2.117 178 D HA -0.159 4.478 4.640 -0.007 0.000 0.197 178 D C 2.188 178.541 176.300 0.087 0.000 0.987 178 D CA 1.827 55.914 54.000 0.145 0.000 0.829 178 D CB -0.860 39.992 40.800 0.087 0.000 0.961 178 D HN 0.120 nan 8.370 nan 0.000 0.460 179 A N -0.150 122.685 122.820 0.024 0.000 1.930 179 A HA -0.192 4.124 4.320 -0.007 0.000 0.217 179 A C 2.161 179.770 177.584 0.042 0.000 1.175 179 A CA 0.994 53.032 52.037 0.001 0.000 0.627 179 A CB -0.885 18.082 19.000 -0.054 0.000 0.815 179 A HN 0.282 nan 8.150 nan 0.000 0.443 180 Y N 0.543 120.780 120.300 -0.105 0.000 2.163 180 Y HA -0.117 4.429 4.550 -0.006 0.000 0.288 180 Y C 1.934 177.895 175.900 0.103 0.000 1.136 180 Y CA 1.693 59.773 58.100 -0.033 0.000 1.147 180 Y CB -0.356 38.050 38.460 -0.090 0.000 0.987 180 Y HN 0.213 nan 8.280 nan 0.000 0.509 181 L N -0.128 121.187 121.223 0.153 0.000 2.141 181 L HA -0.185 4.151 4.340 -0.007 0.000 0.209 181 L C 2.522 179.389 176.870 -0.005 0.000 1.094 181 L CA 1.701 56.589 54.840 0.080 0.000 0.763 181 L CB -0.517 41.662 42.059 0.200 0.000 0.908 181 L HN 0.256 nan 8.230 nan 0.000 0.437 182 E N 0.441 120.647 120.200 0.010 0.000 2.106 182 E HA -0.247 4.099 4.350 -0.007 0.000 0.192 182 E C 2.004 178.581 176.600 -0.038 0.000 0.984 182 E CA 1.367 57.763 56.400 -0.007 0.000 0.806 182 E CB 0.167 29.870 29.700 0.006 0.000 0.750 182 E HN 0.640 nan 8.360 nan 0.000 0.458 183 E N -0.360 119.802 120.200 -0.064 0.000 2.299 183 E HA -0.087 4.259 4.350 -0.007 0.000 0.193 183 E C 1.577 178.110 176.600 -0.112 0.000 0.998 183 E CA 1.402 57.760 56.400 -0.070 0.000 0.851 183 E CB -0.065 29.611 29.700 -0.040 0.000 0.795 183 E HN 0.137 nan 8.360 nan 0.000 0.492 184 T N -2.599 111.836 114.554 -0.197 0.000 3.086 184 T HA 0.304 4.650 4.350 -0.007 0.000 0.250 184 T C 1.364 175.998 174.700 -0.110 0.000 1.074 184 T CA 0.113 62.092 62.100 -0.201 0.000 0.988 184 T CB 0.278 68.912 68.868 -0.389 0.000 0.988 184 T HN 0.333 nan 8.240 nan 0.000 0.530 185 G N 1.103 109.857 108.800 -0.076 0.000 2.366 185 G HA2 -0.193 3.763 3.960 -0.007 0.000 0.299 185 G HA3 -0.193 3.763 3.960 -0.007 0.000 0.299 185 G C -0.039 174.845 174.900 -0.027 0.000 1.020 185 G CA 0.325 45.402 45.100 -0.039 0.000 1.026 185 G HN 0.709 nan 8.290 nan 0.000 0.512 186 S N -0.794 114.891 115.700 -0.025 0.000 2.638 186 S HA 0.664 5.130 4.470 -0.007 0.000 0.302 186 S C -0.139 174.482 174.600 0.036 0.000 1.096 186 S CA -0.895 57.309 58.200 0.005 0.000 0.953 186 S CB 2.149 65.352 63.200 0.005 0.000 1.107 186 S HN 0.448 nan 8.310 nan 0.000 0.503 187 E N 0.624 120.849 120.200 0.043 0.000 2.202 187 E HA 0.637 4.983 4.350 -0.007 0.000 0.272 187 E C -0.664 175.968 176.600 0.053 0.000 0.951 187 E CA -0.827 55.599 56.400 0.044 0.000 0.813 187 E CB 1.652 31.369 29.700 0.029 0.000 1.151 187 E HN 0.648 nan 8.360 nan 0.000 0.398 188 A N 1.594 124.428 122.820 0.024 0.000 2.340 188 A HA 0.572 4.888 4.320 -0.007 0.000 0.268 188 A C -0.022 177.584 177.584 0.037 0.000 1.100 188 A CA -0.368 51.653 52.037 -0.027 0.000 0.803 188 A CB 0.611 19.507 19.000 -0.173 0.000 1.043 188 A HN 0.669 nan 8.150 nan 0.000 0.488 189 A N 3.563 126.458 122.820 0.126 0.000 2.520 189 A HA 0.520 4.836 4.320 -0.007 0.000 0.245 189 A C -2.250 175.448 177.584 0.190 0.000 1.072 189 A CA -0.919 51.227 52.037 0.181 0.000 0.761 189 A CB -0.719 18.493 19.000 0.354 0.000 1.004 189 A HN 0.614 nan 8.150 nan 0.000 0.499 190 P HA 0.177 nan 4.420 nan 0.000 0.269 190 P C 0.931 178.326 177.300 0.159 0.000 1.215 190 P CA 0.522 63.658 63.100 0.059 0.000 0.780 190 P CB 0.707 32.401 31.700 -0.011 0.000 0.898 191 A N 3.854 126.745 122.820 0.118 0.000 1.986 191 A HA -0.250 4.066 4.320 -0.007 0.000 0.220 191 A C 1.797 179.497 177.584 0.192 0.000 1.171 191 A CA 1.878 54.006 52.037 0.152 0.000 0.640 191 A CB -1.115 17.929 19.000 0.074 0.000 0.811 191 A HN 0.710 nan 8.150 nan 0.000 0.451 192 K N -0.747 119.695 120.400 0.070 0.000 2.360 192 K HA -0.126 4.190 4.320 -0.007 0.000 0.201 192 K C 1.609 178.155 176.600 -0.091 0.000 1.046 192 K CA 1.518 57.808 56.287 0.004 0.000 0.945 192 K CB -0.843 31.637 32.500 -0.032 0.000 0.750 192 K HN 0.428 nan 8.250 nan 0.000 0.464 193 C N 0.572 119.727 119.300 -0.241 0.000 2.448 193 C HA 0.143 4.599 4.460 -0.007 0.000 0.280 193 C C 0.669 175.300 174.990 -0.598 0.000 1.398 193 C CA -0.301 58.255 59.018 -0.770 0.000 1.774 193 C CB -1.120 25.541 27.740 -1.798 0.000 1.888 193 C HN 0.296 nan 8.230 nan 0.000 0.519 194 F N 0.589 120.443 119.950 -0.159 0.000 2.421 194 F HA 0.286 4.810 4.527 -0.004 0.000 0.337 194 F C 0.590 176.376 175.800 -0.022 0.000 1.105 194 F CA -0.700 57.284 58.000 -0.027 0.000 1.049 194 F CB 0.686 39.641 39.000 -0.076 0.000 1.139 194 F HN -0.197 nan 8.300 nan 0.000 0.479 195 K N 3.605 124.089 120.400 0.141 0.000 2.155 195 K HA 0.148 4.464 4.320 -0.007 0.000 0.240 195 K C -0.834 175.780 176.600 0.024 0.000 1.193 195 K CA -0.066 56.261 56.287 0.067 0.000 1.104 195 K CB -0.180 32.325 32.500 0.009 0.000 1.558 195 K HN 0.527 nan 8.250 nan 0.000 0.313 196 Q N 0.804 120.637 119.800 0.054 0.000 2.416 196 Q HA 0.376 4.712 4.340 -0.007 0.000 0.281 196 Q C -0.981 175.116 176.000 0.162 0.000 1.067 196 Q CA -0.806 55.009 55.803 0.020 0.000 0.809 196 Q CB 1.935 30.522 28.738 -0.251 0.000 1.418 196 Q HN 0.516 nan 8.270 nan 0.000 0.411 197 A N 1.153 124.139 122.820 0.276 0.000 2.425 197 A HA 0.090 4.406 4.320 -0.007 0.000 0.242 197 A C 1.033 178.814 177.584 0.329 0.000 1.077 197 A CA 0.203 52.404 52.037 0.273 0.000 0.781 197 A CB 0.275 19.435 19.000 0.267 0.000 1.020 197 A HN 0.763 nan 8.150 nan 0.000 0.494 198 Q N 0.368 120.294 119.800 0.209 0.000 2.096 198 Q HA -0.131 4.205 4.340 -0.007 0.000 0.204 198 Q C -0.149 175.945 176.000 0.157 0.000 0.982 198 Q CA 1.135 57.042 55.803 0.174 0.000 0.850 198 Q CB -0.120 28.680 28.738 0.103 0.000 0.901 198 Q HN 0.726 nan 8.270 nan 0.000 0.422 199 N N 0.888 119.650 118.700 0.104 0.000 2.362 199 N HA 0.312 5.048 4.740 -0.007 0.000 0.298 199 N C -2.714 172.764 175.510 -0.053 0.000 1.048 199 N CA -1.714 51.323 53.050 -0.023 0.000 0.858 199 N CB 1.333 39.801 38.487 -0.032 0.000 1.218 199 N HN -0.142 nan 8.380 nan 0.000 0.488 200 P HA 0.126 nan 4.420 nan 0.000 0.264 200 P C -2.306 174.917 177.300 -0.129 0.000 1.193 200 P CA -0.565 62.236 63.100 -0.497 0.000 0.763 200 P CB -0.163 30.885 31.700 -1.087 0.000 0.810 201 P HA 0.063 nan 4.420 nan 0.000 0.271 201 P C -0.393 176.935 177.300 0.047 0.000 1.216 201 P CA 0.013 63.164 63.100 0.084 0.000 0.776 201 P CB 0.588 32.384 31.700 0.161 0.000 0.881 202 N N 2.137 120.859 118.700 0.038 0.000 2.458 202 N HA -0.005 4.731 4.740 -0.007 0.000 0.258 202 N C 0.306 175.858 175.510 0.070 0.000 1.219 202 N CA -0.006 53.062 53.050 0.030 0.000 0.902 202 N CB 0.142 38.639 38.487 0.017 0.000 1.076 202 N HN 0.389 nan 8.380 nan 0.000 0.455 203 N N 1.977 120.721 118.700 0.072 0.000 2.501 203 N HA 0.122 4.858 4.740 -0.007 0.000 0.245 203 N C -1.008 174.566 175.510 0.107 0.000 0.974 203 N CA -0.327 52.803 53.050 0.134 0.000 0.941 203 N CB 0.716 39.274 38.487 0.117 0.000 1.122 203 N HN 0.477 nan 8.380 nan 0.000 0.507 204 D N 2.515 122.967 120.400 0.086 0.000 2.402 204 D HA 0.087 4.723 4.640 -0.007 0.000 0.216 204 D C -0.124 176.114 176.300 -0.104 0.000 1.128 204 D CA -0.018 53.960 54.000 -0.036 0.000 0.833 204 D CB 0.193 40.927 40.800 -0.111 0.000 0.971 204 D HN 0.380 nan 8.370 nan 0.000 0.503 205 F N 1.569 121.457 119.950 -0.104 0.000 2.450 205 F HA 0.167 4.689 4.527 -0.008 0.000 0.339 205 F C 1.271 177.025 175.800 -0.077 0.000 1.146 205 F CA 0.058 57.986 58.000 -0.119 0.000 1.267 205 F CB 0.724 39.632 39.000 -0.154 0.000 1.178 205 F HN -0.480 nan 8.300 nan 0.000 0.585 206 K N 2.567 123.023 120.400 0.093 0.000 2.328 206 K HA 0.469 4.785 4.320 -0.007 0.000 0.246 206 K C -0.634 175.992 176.600 0.044 0.000 0.955 206 K CA -0.804 55.510 56.287 0.044 0.000 0.817 206 K CB 2.211 34.713 32.500 0.003 0.000 1.208 206 K HN 0.481 nan 8.250 nan 0.000 0.432 207 I N 1.285 121.865 120.570 0.017 0.000 2.683 207 I HA -0.004 4.162 4.170 -0.007 0.000 0.286 207 I C 1.376 177.494 176.117 0.003 0.000 1.175 207 I CA 1.509 62.807 61.300 -0.003 0.000 1.429 207 I CB 0.148 38.138 38.000 -0.016 0.000 1.371 207 I HN 0.989 nan 8.210 nan 0.000 0.569 208 G N 4.972 113.773 108.800 0.002 0.000 2.259 208 G HA2 -0.236 3.720 3.960 -0.007 0.000 0.217 208 G HA3 -0.236 3.720 3.960 -0.007 0.000 0.217 208 G C 0.391 175.308 174.900 0.028 0.000 1.001 208 G CA -0.560 44.546 45.100 0.010 0.000 0.627 208 G HN 0.466 nan 8.290 nan 0.000 0.501 209 M N 1.649 121.276 119.600 0.046 0.000 2.248 209 M HA 0.283 4.759 4.480 -0.007 0.000 0.345 209 M C 0.565 176.925 176.300 0.099 0.000 1.243 209 M CA 0.753 56.098 55.300 0.076 0.000 1.090 209 M CB 0.521 33.185 32.600 0.107 0.000 1.683 209 M HN 0.090 nan 8.290 nan 0.000 0.450 210 K N 4.369 124.835 120.400 0.110 0.000 2.123 210 K HA 0.703 5.019 4.320 -0.007 0.000 0.259 210 K C -0.829 175.891 176.600 0.200 0.000 0.960 210 K CA -0.785 55.579 56.287 0.129 0.000 0.872 210 K CB 1.443 34.004 32.500 0.103 0.000 1.079 210 K HN 0.435 nan 8.250 nan 0.000 0.440 211 L N -1.534 119.820 121.223 0.219 0.000 2.669 211 L HA 0.555 4.891 4.340 -0.007 0.000 0.255 211 L C -0.969 176.041 176.870 0.233 0.000 1.123 211 L CA -0.969 54.051 54.840 0.300 0.000 0.941 211 L CB 0.456 42.810 42.059 0.490 0.000 1.552 211 L HN 0.589 nan 8.230 nan 0.000 0.394 212 E N 0.361 120.699 120.200 0.231 0.000 2.166 212 E HA 0.798 5.144 4.350 -0.007 0.000 0.275 212 E C -0.869 175.863 176.600 0.220 0.000 0.941 212 E CA -0.710 55.813 56.400 0.205 0.000 0.784 212 E CB 2.262 32.074 29.700 0.186 0.000 1.115 212 E HN 0.837 nan 8.360 nan 0.000 0.399 213 A N 3.259 126.208 122.820 0.216 0.000 2.515 213 A HA 0.467 4.783 4.320 -0.007 0.000 0.298 213 A C -0.851 176.829 177.584 0.160 0.000 1.059 213 A CA -0.755 51.422 52.037 0.232 0.000 0.698 213 A CB 0.935 20.152 19.000 0.361 0.000 1.289 213 A HN 0.585 nan 8.150 nan 0.000 0.404 214 L N 1.869 123.157 121.223 0.108 0.000 2.455 214 L HA 0.092 4.428 4.340 -0.007 0.000 0.272 214 L C 0.103 176.910 176.870 -0.105 0.000 1.174 214 L CA -0.302 54.544 54.840 0.010 0.000 0.869 214 L CB 0.427 42.483 42.059 -0.004 0.000 1.130 214 L HN 0.738 nan 8.230 nan 0.000 0.474 215 D N 5.904 126.230 120.400 -0.123 0.000 2.382 215 D HA 0.053 4.689 4.640 -0.007 0.000 0.259 215 D C -1.617 174.509 176.300 -0.290 0.000 1.224 215 D CA -1.727 52.145 54.000 -0.214 0.000 0.894 215 D CB 1.472 42.190 40.800 -0.137 0.000 1.127 215 D HN 0.213 nan 8.370 nan 0.000 0.487 216 P HA -0.069 nan 4.420 nan 0.000 0.220 216 P C 0.821 177.996 177.300 -0.209 0.000 1.148 216 P CA 1.048 63.926 63.100 -0.370 0.000 0.803 216 P CB 0.247 31.650 31.700 -0.495 0.000 0.782 217 R N -1.962 118.430 120.500 -0.180 0.000 2.275 217 R HA 0.108 4.444 4.340 -0.007 0.000 0.199 217 R C 0.390 176.632 176.300 -0.097 0.000 0.989 217 R CA 0.403 56.436 56.100 -0.111 0.000 1.016 217 R CB -0.316 29.934 30.300 -0.083 0.000 0.918 217 R HN 0.082 nan 8.270 nan 0.000 0.473 218 N N -0.329 118.304 118.700 -0.112 0.000 2.793 218 N HA -0.013 4.723 4.740 -0.007 0.000 0.251 218 N C 0.222 175.675 175.510 -0.094 0.000 1.308 218 N CA -0.234 52.761 53.050 -0.093 0.000 0.781 218 N CB 1.539 39.973 38.487 -0.088 0.000 1.439 218 N HN -0.098 nan 8.380 nan 0.000 0.562 219 V N 0.483 120.347 119.914 -0.084 0.000 3.383 219 V HA -0.042 4.074 4.120 -0.007 0.000 0.272 219 V C 1.861 177.925 176.094 -0.049 0.000 1.181 219 V CA 1.777 64.033 62.300 -0.072 0.000 1.171 219 V CB -1.426 30.359 31.823 -0.063 0.000 0.800 219 V HN 0.700 nan 8.190 nan 0.000 0.515 220 T N -2.852 111.671 114.554 -0.051 0.000 3.023 220 T HA 0.063 4.409 4.350 -0.007 0.000 0.266 220 T C 1.037 175.711 174.700 -0.043 0.000 1.093 220 T CA 0.846 62.922 62.100 -0.041 0.000 1.129 220 T CB -0.301 68.541 68.868 -0.043 0.000 0.899 220 T HN 0.457 nan 8.240 nan 0.000 0.491 221 S N 1.818 117.483 115.700 -0.059 0.000 2.499 221 S HA 0.472 4.938 4.470 -0.007 0.000 0.279 221 S C -0.134 174.444 174.600 -0.036 0.000 1.219 221 S CA -0.630 57.529 58.200 -0.067 0.000 1.062 221 S CB 1.218 64.351 63.200 -0.111 0.000 0.978 221 S HN 0.432 nan 8.310 nan 0.000 0.489 222 T N 3.362 117.911 114.554 -0.009 0.000 2.767 222 T HA 0.454 4.800 4.350 -0.007 0.000 0.288 222 T C -0.195 174.530 174.700 0.041 0.000 0.963 222 T CA -0.379 61.745 62.100 0.039 0.000 1.019 222 T CB 0.024 68.934 68.868 0.071 0.000 0.923 222 T HN 0.613 nan 8.240 nan 0.000 0.468 223 C N 3.187 122.530 119.300 0.073 0.000 2.848 223 C HA 0.568 5.025 4.460 -0.007 0.000 0.317 223 C C -0.001 175.094 174.990 0.174 0.000 1.260 223 C CA -1.178 57.897 59.018 0.094 0.000 1.656 223 C CB 1.119 28.882 27.740 0.040 0.000 2.174 223 C HN 0.678 nan 8.230 nan 0.000 0.479 224 I N 2.570 123.277 120.570 0.228 0.000 2.471 224 I HA 0.428 4.594 4.170 -0.007 0.000 0.286 224 I C 0.627 176.870 176.117 0.211 0.000 1.079 224 I CA 0.565 62.001 61.300 0.227 0.000 1.398 224 I CB -0.010 38.143 38.000 0.254 0.000 1.403 224 I HN 0.841 nan 8.210 nan 0.000 0.530 225 A N 5.619 128.546 122.820 0.179 0.000 2.380 225 A HA 0.828 5.144 4.320 -0.007 0.000 0.315 225 A C -0.234 177.398 177.584 0.079 0.000 1.101 225 A CA -0.459 51.655 52.037 0.129 0.000 0.771 225 A CB 1.355 20.425 19.000 0.117 0.000 1.287 225 A HN 0.639 nan 8.150 nan 0.000 0.436 226 T N 1.020 115.587 114.554 0.022 0.000 2.829 226 T HA 0.457 4.803 4.350 -0.007 0.000 0.280 226 T C -0.260 174.389 174.700 -0.084 0.000 0.999 226 T CA -0.371 61.730 62.100 0.001 0.000 0.983 226 T CB 1.403 70.281 68.868 0.017 0.000 0.968 226 T HN 0.478 nan 8.240 nan 0.000 0.446 227 V N 4.323 124.197 119.914 -0.067 0.000 2.421 227 V HA 0.052 4.168 4.120 -0.007 0.000 0.271 227 V C 1.438 177.459 176.094 -0.122 0.000 1.031 227 V CA 0.201 62.424 62.300 -0.128 0.000 1.032 227 V CB 0.324 32.117 31.823 -0.051 0.000 1.009 227 V HN 0.876 nan 8.190 nan 0.000 0.477 228 V N 2.114 121.911 119.914 -0.195 0.000 3.578 228 V HA 0.711 4.827 4.120 -0.007 0.000 0.290 228 V C 0.725 176.718 176.094 -0.168 0.000 1.376 228 V CA 0.689 62.895 62.300 -0.157 0.000 1.083 228 V CB 0.055 31.786 31.823 -0.153 0.000 0.911 228 V HN 0.866 nan 8.190 nan 0.000 0.433 229 G N -0.829 107.835 108.800 -0.226 0.000 2.632 229 G HA2 0.584 4.540 3.960 -0.007 0.000 0.292 229 G HA3 0.584 4.540 3.960 -0.007 0.000 0.292 229 G C -1.930 172.877 174.900 -0.155 0.000 1.465 229 G CA -0.313 44.682 45.100 -0.174 0.000 0.824 229 G HN 0.275 nan 8.290 nan 0.000 0.509 230 V N 0.539 120.443 119.914 -0.016 0.000 2.709 230 V HA 0.803 4.919 4.120 -0.007 0.000 0.308 230 V C -1.100 175.084 176.094 0.150 0.000 1.062 230 V CA -0.749 61.584 62.300 0.054 0.000 0.901 230 V CB 1.856 33.704 31.823 0.042 0.000 1.003 230 V HN 0.836 nan 8.190 nan 0.000 0.425 231 L N 4.137 125.505 121.223 0.240 0.000 2.580 231 L HA 0.805 5.141 4.340 -0.007 0.000 0.266 231 L C 0.416 177.406 176.870 0.201 0.000 0.955 231 L CA 1.304 56.241 54.840 0.161 0.000 0.886 231 L CB 1.372 43.495 42.059 0.106 0.000 1.263 231 L HN 1.026 nan 8.230 nan 0.000 0.406 232 G N 3.332 112.197 108.800 0.109 0.000 2.611 232 G HA2 -0.346 3.610 3.960 -0.007 0.000 0.301 232 G HA3 -0.346 3.610 3.960 -0.007 0.000 0.301 232 G C 0.639 175.609 174.900 0.116 0.000 1.233 232 G CA 0.393 45.562 45.100 0.115 0.000 0.993 232 G HN 0.744 nan 8.290 nan 0.000 0.553 233 S N 1.764 117.542 115.700 0.129 0.000 2.710 233 S HA 0.267 4.733 4.470 -0.007 0.000 0.224 233 S C 0.999 175.706 174.600 0.180 0.000 0.948 233 S CA 0.396 58.683 58.200 0.145 0.000 0.949 233 S CB -0.087 63.224 63.200 0.186 0.000 0.778 233 S HN 0.532 nan 8.310 nan 0.000 0.498 234 R N 0.645 121.276 120.500 0.219 0.000 2.787 234 R HA 0.641 4.977 4.340 -0.007 0.000 0.271 234 R C -0.962 175.447 176.300 0.182 0.000 0.993 234 R CA -0.666 55.588 56.100 0.256 0.000 0.993 234 R CB 1.155 31.713 30.300 0.430 0.000 1.155 234 R HN 0.140 nan 8.270 nan 0.000 0.486 235 L N 1.489 122.743 121.223 0.053 0.000 2.341 235 L HA 0.534 4.870 4.340 -0.007 0.000 0.278 235 L C 0.073 176.698 176.870 -0.409 0.000 1.005 235 L CA -0.793 53.930 54.840 -0.196 0.000 0.818 235 L CB 1.946 43.766 42.059 -0.399 0.000 1.259 235 L HN 0.382 nan 8.230 nan 0.000 0.418 236 R N 3.596 123.614 120.500 -0.805 0.000 2.221 236 R HA 0.649 4.985 4.340 -0.007 0.000 0.327 236 R C -1.382 174.437 176.300 -0.801 0.000 1.033 236 R CA -0.377 54.928 56.100 -1.325 0.000 0.887 236 R CB 0.630 29.964 30.300 -1.610 0.000 1.057 236 R HN 0.599 nan 8.270 nan 0.000 0.455 237 L N 4.182 124.871 121.223 -0.889 0.000 2.342 237 L HA 0.617 4.953 4.340 -0.007 0.000 0.271 237 L C -0.197 176.261 176.870 -0.686 0.000 1.008 237 L CA -0.958 53.394 54.840 -0.815 0.000 0.818 237 L CB 2.105 43.471 42.059 -1.154 0.000 1.296 237 L HN 0.584 nan 8.230 nan 0.000 0.427 238 R N 2.454 122.755 120.500 -0.331 0.000 2.574 238 R HA 0.570 4.906 4.340 -0.007 0.000 0.288 238 R C -1.579 174.751 176.300 0.051 0.000 1.004 238 R CA -0.692 55.353 56.100 -0.091 0.000 0.895 238 R CB 1.575 31.837 30.300 -0.064 0.000 1.191 238 R HN 0.582 nan 8.270 nan 0.000 0.444 239 L N 3.881 125.210 121.223 0.178 0.000 2.361 239 L HA 0.212 4.548 4.340 -0.007 0.000 0.278 239 L C -0.259 176.732 176.870 0.201 0.000 1.113 239 L CA -0.383 54.580 54.840 0.204 0.000 0.849 239 L CB 0.859 43.043 42.059 0.208 0.000 1.155 239 L HN 0.616 nan 8.230 nan 0.000 0.452 240 D N 2.660 123.202 120.400 0.236 0.000 2.525 240 D HA 0.248 4.884 4.640 -0.007 0.000 0.235 240 D C 1.114 177.676 176.300 0.437 0.000 1.137 240 D CA 1.595 55.786 54.000 0.320 0.000 0.868 240 D CB 0.663 41.670 40.800 0.345 0.000 1.180 240 D HN 0.811 nan 8.370 nan 0.000 0.465 241 G N 1.154 110.227 108.800 0.454 0.000 2.162 241 G HA2 -0.303 3.653 3.960 -0.007 0.000 0.260 241 G HA3 -0.303 3.653 3.960 -0.007 0.000 0.260 241 G C 0.793 175.853 174.900 0.268 0.000 0.976 241 G CA 0.840 46.184 45.100 0.406 0.000 0.655 241 G HN 0.679 nan 8.290 nan 0.000 0.533 242 S N -0.203 115.621 115.700 0.207 0.000 4.213 242 S HA 0.731 5.197 4.470 -0.007 0.000 0.198 242 S C 0.167 174.814 174.600 0.078 0.000 0.970 242 S CA 0.853 59.132 58.200 0.131 0.000 1.707 242 S CB 0.892 64.169 63.200 0.128 0.000 0.685 242 S HN 1.057 nan 8.310 nan 0.000 0.736 243 D N -0.674 119.769 120.400 0.071 0.000 2.592 243 D HA 0.515 5.151 4.640 -0.007 0.000 0.263 243 D C -0.026 176.305 176.300 0.051 0.000 1.132 243 D CA -0.216 53.814 54.000 0.049 0.000 0.996 243 D CB 1.267 42.087 40.800 0.033 0.000 1.442 243 D HN 0.423 nan 8.370 nan 0.000 0.486 244 S N -1.167 114.556 115.700 0.038 0.000 2.605 244 S HA -0.003 4.463 4.470 -0.007 0.000 0.217 244 S C 0.587 175.207 174.600 0.033 0.000 0.958 244 S CA -0.189 58.030 58.200 0.031 0.000 0.919 244 S CB -0.170 63.044 63.200 0.023 0.000 0.780 244 S HN 0.400 nan 8.310 nan 0.000 0.507 245 Q N 1.267 121.092 119.800 0.041 0.000 2.282 245 Q HA 0.331 4.667 4.340 -0.007 0.000 0.206 245 Q C -0.048 175.987 176.000 0.059 0.000 0.878 245 Q CA 0.144 55.974 55.803 0.044 0.000 0.944 245 Q CB 0.093 28.852 28.738 0.035 0.000 1.100 245 Q HN 0.569 nan 8.270 nan 0.000 0.509 246 N N 1.336 120.082 118.700 0.075 0.000 2.517 246 N HA 0.079 4.815 4.740 -0.007 0.000 0.285 246 N C -0.897 174.718 175.510 0.176 0.000 1.528 246 N CA -0.054 53.059 53.050 0.105 0.000 0.892 246 N CB 1.053 39.590 38.487 0.084 0.000 1.356 246 N HN 0.051 nan 8.380 nan 0.000 0.495 247 D N 1.212 121.684 120.400 0.120 0.000 2.382 247 D HA 0.176 4.812 4.640 -0.007 0.000 0.240 247 D C 0.208 176.604 176.300 0.159 0.000 1.146 247 D CA 0.604 54.633 54.000 0.049 0.000 0.897 247 D CB 0.577 41.307 40.800 -0.116 0.000 1.197 247 D HN 0.184 nan 8.370 nan 0.000 0.432 248 F N -1.670 118.204 119.950 -0.128 0.000 2.613 248 F HA 0.712 5.236 4.527 -0.005 0.000 0.314 248 F C -1.601 174.113 175.800 -0.143 0.000 1.075 248 F CA -1.531 56.451 58.000 -0.029 0.000 0.945 248 F CB 0.893 39.905 39.000 0.020 0.000 1.310 248 F HN 0.137 nan 8.300 nan 0.000 0.467 249 W N 2.308 123.679 121.300 0.119 0.000 2.532 249 W HA 0.766 5.421 4.660 -0.009 0.000 0.321 249 W C -0.493 176.076 176.519 0.083 0.000 1.037 249 W CA -0.509 56.852 57.345 0.026 0.000 1.220 249 W CB 1.684 31.182 29.460 0.063 0.000 1.361 249 W HN 0.271 nan 8.180 nan 0.000 0.468 250 R N 2.992 123.614 120.500 0.203 0.000 2.686 250 R HA 0.516 4.852 4.340 -0.007 0.000 0.283 250 R C -0.695 175.673 176.300 0.114 0.000 0.978 250 R CA -1.357 54.838 56.100 0.158 0.000 0.897 250 R CB 1.808 32.167 30.300 0.099 0.000 1.192 250 R HN 0.534 nan 8.270 nan 0.000 0.457 251 L N 1.568 122.876 121.223 0.142 0.000 2.467 251 L HA 0.044 4.380 4.340 -0.007 0.000 0.270 251 L C 2.003 178.898 176.870 0.042 0.000 1.205 251 L CA -0.198 54.726 54.840 0.140 0.000 0.828 251 L CB 0.655 42.839 42.059 0.208 0.000 1.101 251 L HN 0.517 nan 8.230 nan 0.000 0.479 252 V N -1.823 118.107 119.914 0.027 0.000 2.913 252 V HA -0.135 3.981 4.120 -0.007 0.000 0.260 252 V C 1.070 177.229 176.094 0.108 0.000 1.098 252 V CA 1.464 63.746 62.300 -0.030 0.000 1.121 252 V CB -0.856 31.010 31.823 0.071 0.000 0.714 252 V HN 0.996 nan 8.190 nan 0.000 0.487 253 D N -0.056 120.425 120.400 0.134 0.000 2.424 253 D HA 0.145 4.781 4.640 -0.007 0.000 0.220 253 D C 0.898 177.257 176.300 0.099 0.000 1.150 253 D CA 0.237 54.321 54.000 0.141 0.000 0.831 253 D CB -0.033 40.861 40.800 0.157 0.000 0.981 253 D HN 0.410 nan 8.370 nan 0.000 0.500 254 S N 0.211 115.957 115.700 0.077 0.000 2.549 254 S HA 0.111 4.578 4.470 -0.007 0.000 0.286 254 S C 1.478 176.069 174.600 -0.014 0.000 1.314 254 S CA 0.191 58.417 58.200 0.043 0.000 1.062 254 S CB 0.608 63.839 63.200 0.051 0.000 0.865 254 S HN 0.365 nan 8.310 nan 0.000 0.498 255 T N 1.598 116.142 114.554 -0.018 0.000 3.160 255 T HA 0.160 4.506 4.350 -0.007 0.000 0.257 255 T C 0.765 175.424 174.700 -0.069 0.000 1.147 255 T CA 0.396 62.461 62.100 -0.058 0.000 1.064 255 T CB -0.205 68.680 68.868 0.029 0.000 0.949 255 T HN 0.774 nan 8.240 nan 0.000 0.526 256 E N 1.082 121.261 120.200 -0.035 0.000 2.474 256 E HA 0.279 4.626 4.350 -0.007 0.000 0.195 256 E C 0.543 177.163 176.600 0.033 0.000 1.039 256 E CA -0.104 56.319 56.400 0.037 0.000 0.881 256 E CB 0.190 29.929 29.700 0.065 0.000 0.970 256 E HN 0.779 nan 8.360 nan 0.000 0.486 257 I N -2.172 118.319 120.570 -0.131 0.000 2.608 257 I HA 0.580 4.746 4.170 -0.007 0.000 0.295 257 I C -0.847 175.005 176.117 -0.442 0.000 1.049 257 I CA -1.037 60.242 61.300 -0.034 0.000 1.063 257 I CB 1.611 39.703 38.000 0.152 0.000 1.248 257 I HN -0.212 nan 8.210 nan 0.000 0.424 258 H N 2.688 121.668 119.070 -0.150 0.000 3.008 258 H HA 0.748 5.300 4.556 -0.006 0.000 0.354 258 H C -0.485 174.436 175.328 -0.677 0.000 1.252 258 H CA -0.487 55.148 56.048 -0.688 0.000 1.117 258 H CB 1.805 31.163 29.762 -0.674 0.000 1.857 258 H HN 0.968 nan 8.280 nan 0.000 0.547 259 A N 1.241 123.581 122.820 -0.801 0.000 2.445 259 A HA 0.272 4.588 4.320 -0.007 0.000 0.242 259 A C 0.098 177.700 177.584 0.029 0.000 1.075 259 A CA -0.279 51.629 52.037 -0.216 0.000 0.777 259 A CB -0.330 18.596 19.000 -0.124 0.000 1.013 259 A HN 0.596 nan 8.150 nan 0.000 0.493 260 I N 1.228 121.868 120.570 0.116 0.000 2.752 260 I HA 0.211 4.377 4.170 -0.007 0.000 0.289 260 I C 1.542 177.706 176.117 0.079 0.000 1.197 260 I CA 2.043 63.407 61.300 0.107 0.000 1.432 260 I CB 0.258 38.322 38.000 0.107 0.000 1.359 260 I HN 1.050 nan 8.210 nan 0.000 0.571 261 G N 3.767 112.610 108.800 0.072 0.000 2.232 261 G HA2 -0.289 3.667 3.960 -0.007 0.000 0.226 261 G HA3 -0.289 3.667 3.960 -0.007 0.000 0.226 261 G C 1.162 176.081 174.900 0.032 0.000 0.996 261 G CA 0.304 45.430 45.100 0.043 0.000 0.626 261 G HN 0.777 nan 8.290 nan 0.000 0.509 262 H N 0.371 119.413 119.070 -0.048 0.000 2.321 262 H HA -0.134 4.419 4.556 -0.006 0.000 0.300 262 H C 2.761 178.019 175.328 -0.117 0.000 1.087 262 H CA 2.393 58.376 56.048 -0.107 0.000 1.319 262 H CB -0.405 29.253 29.762 -0.174 0.000 1.379 262 H HN 0.587 nan 8.280 nan 0.000 0.501 263 C N 1.283 120.558 119.300 -0.042 0.000 2.393 263 C HA -0.157 4.299 4.460 -0.007 0.000 0.276 263 C C 2.864 177.788 174.990 -0.109 0.000 1.215 263 C CA 1.919 60.893 59.018 -0.073 0.000 1.743 263 C CB -1.071 26.686 27.740 0.028 0.000 2.044 263 C HN 0.776 nan 8.230 nan 0.000 0.464 264 E N 0.446 120.610 120.200 -0.061 0.000 2.031 264 E HA -0.299 4.047 4.350 -0.007 0.000 0.193 264 E C 2.281 178.829 176.600 -0.087 0.000 0.994 264 E CA 1.663 58.031 56.400 -0.052 0.000 0.800 264 E CB -0.434 29.253 29.700 -0.021 0.000 0.752 264 E HN 0.705 nan 8.360 nan 0.000 0.447 265 K N 0.329 120.660 120.400 -0.115 0.000 2.173 265 K HA -0.208 4.108 4.320 -0.007 0.000 0.207 265 K C 0.930 177.430 176.600 -0.167 0.000 1.046 265 K CA 2.004 58.213 56.287 -0.131 0.000 0.929 265 K CB -0.175 32.238 32.500 -0.144 0.000 0.720 265 K HN 0.135 nan 8.250 nan 0.000 0.453 266 N N -0.960 117.596 118.700 -0.241 0.000 2.314 266 N HA 0.115 4.851 4.740 -0.007 0.000 0.200 266 N C 0.175 175.606 175.510 -0.132 0.000 1.135 266 N CA 0.464 53.380 53.050 -0.224 0.000 0.835 266 N CB 1.159 39.429 38.487 -0.362 0.000 0.989 266 N HN 0.434 nan 8.380 nan 0.000 0.478 267 G N -0.766 107.975 108.800 -0.099 0.000 2.141 267 G HA2 -0.199 3.757 3.960 -0.007 0.000 0.242 267 G HA3 -0.199 3.757 3.960 -0.007 0.000 0.242 267 G C 0.366 175.236 174.900 -0.048 0.000 0.982 267 G CA -0.149 44.914 45.100 -0.062 0.000 0.662 267 G HN 0.525 nan 8.290 nan 0.000 0.527 268 G N -1.180 107.587 108.800 -0.056 0.000 2.552 268 G HA2 0.768 4.724 3.960 -0.007 0.000 0.318 268 G HA3 0.768 4.724 3.960 -0.007 0.000 0.318 268 G C -0.503 174.391 174.900 -0.010 0.000 1.240 268 G CA -0.530 44.550 45.100 -0.033 0.000 1.002 268 G HN 0.641 nan 8.290 nan 0.000 0.493 269 M N 0.115 119.720 119.600 0.008 0.000 2.327 269 M HA 0.467 4.943 4.480 -0.007 0.000 0.298 269 M C -0.594 175.741 176.300 0.059 0.000 1.065 269 M CA -0.475 54.848 55.300 0.038 0.000 0.916 269 M CB 1.889 34.513 32.600 0.040 0.000 1.630 269 M HN 0.333 nan 8.290 nan 0.000 0.442 270 L N 4.501 125.791 121.223 0.111 0.000 2.485 270 L HA 0.148 4.484 4.340 -0.007 0.000 0.275 270 L C 0.110 177.072 176.870 0.154 0.000 1.207 270 L CA -0.018 54.917 54.840 0.157 0.000 0.855 270 L CB 0.233 42.440 42.059 0.247 0.000 1.114 270 L HN 0.567 nan 8.230 nan 0.000 0.485 271 Q N 3.289 123.070 119.800 -0.033 0.000 2.348 271 Q HA 0.491 4.827 4.340 -0.007 0.000 0.271 271 Q C -2.367 173.054 176.000 -0.964 0.000 1.067 271 Q CA -2.066 53.506 55.803 -0.386 0.000 0.839 271 Q CB 1.808 30.374 28.738 -0.286 0.000 1.354 271 Q HN 0.304 nan 8.270 nan 0.000 0.447 272 P HA 0.116 nan 4.420 nan 0.000 0.269 272 P C -2.413 174.375 177.300 -0.853 0.000 1.209 272 P CA -0.990 60.895 63.100 -2.025 0.000 0.776 272 P CB -0.314 30.334 31.700 -1.753 0.000 0.876 273 P HA 0.061 nan 4.420 nan 0.000 0.272 273 P C 1.048 178.264 177.300 -0.141 0.000 1.223 273 P CA -0.368 62.603 63.100 -0.214 0.000 0.784 273 P CB 0.763 32.438 31.700 -0.041 0.000 0.923 274 L N 2.603 123.766 121.223 -0.100 0.000 2.081 274 L HA -0.079 4.257 4.340 -0.007 0.000 0.212 274 L C 2.043 178.907 176.870 -0.011 0.000 1.080 274 L CA 2.530 57.332 54.840 -0.064 0.000 0.754 274 L CB -1.212 40.810 42.059 -0.062 0.000 0.893 274 L HN 0.600 nan 8.230 nan 0.000 0.433 275 G N -1.677 107.132 108.800 0.014 0.000 3.383 275 G HA2 -0.056 3.900 3.960 -0.007 0.000 0.251 275 G HA3 -0.056 3.900 3.960 -0.007 0.000 0.251 275 G C 0.151 175.097 174.900 0.077 0.000 1.203 275 G CA -0.512 44.609 45.100 0.035 0.000 0.852 275 G HN 0.176 nan 8.290 nan 0.000 0.531 276 F N 1.724 121.616 119.950 -0.098 0.000 2.612 276 F HA 0.046 4.569 4.527 -0.007 0.000 0.389 276 F C 1.832 177.582 175.800 -0.085 0.000 1.055 276 F CA -1.033 56.897 58.000 -0.116 0.000 1.232 276 F CB 0.654 39.550 39.000 -0.173 0.000 1.044 276 F HN 0.199 nan 8.300 nan 0.000 0.560 277 C N 5.087 124.041 119.300 -0.577 0.000 2.562 277 C HA 0.295 4.751 4.460 -0.007 0.000 0.266 277 C C 0.755 175.393 174.990 -0.586 0.000 1.382 277 C CA -0.433 58.315 59.018 -0.449 0.000 1.742 277 C CB -1.756 25.823 27.740 -0.268 0.000 1.812 277 C HN 0.686 nan 8.230 nan 0.000 0.559 278 M N 1.826 120.743 119.600 -1.138 0.000 2.821 278 M HA 0.316 4.792 4.480 -0.007 0.000 0.304 278 M C -0.288 175.800 176.300 -0.352 0.000 1.233 278 M CA -0.387 54.496 55.300 -0.695 0.000 0.851 278 M CB 1.334 33.543 32.600 -0.652 0.000 1.723 278 M HN 0.351 nan 8.290 nan 0.000 0.493 279 N N -0.121 118.539 118.700 -0.065 0.000 2.467 279 N HA 0.382 5.118 4.740 -0.007 0.000 0.262 279 N C 0.596 176.257 175.510 0.252 0.000 1.234 279 N CA -0.060 53.037 53.050 0.078 0.000 0.952 279 N CB 1.184 39.702 38.487 0.052 0.000 1.158 279 N HN 0.704 nan 8.380 nan 0.000 0.463 280 A N 1.316 124.267 122.820 0.219 0.000 1.940 280 A HA -0.208 4.108 4.320 -0.007 0.000 0.219 280 A C 2.176 179.906 177.584 0.243 0.000 1.176 280 A CA 1.845 54.021 52.037 0.232 0.000 0.631 280 A CB -1.335 17.730 19.000 0.109 0.000 0.814 280 A HN 0.869 nan 8.150 nan 0.000 0.446 281 S N -0.839 114.969 115.700 0.179 0.000 2.507 281 S HA -0.017 4.449 4.470 -0.007 0.000 0.235 281 S C 1.472 176.183 174.600 0.184 0.000 0.988 281 S CA 1.204 59.497 58.200 0.155 0.000 0.944 281 S CB -0.352 62.909 63.200 0.101 0.000 0.762 281 S HN 0.361 nan 8.310 nan 0.000 0.526 282 S N 0.304 116.155 115.700 0.253 0.000 2.593 282 S HA 0.160 4.626 4.470 -0.007 0.000 0.217 282 S C 0.919 175.752 174.600 0.389 0.000 0.966 282 S CA -0.400 57.970 58.200 0.283 0.000 0.914 282 S CB -0.374 62.987 63.200 0.269 0.000 0.776 282 S HN 0.757 nan 8.310 nan 0.000 0.523 283 W N 3.217 124.617 121.300 0.166 0.000 2.380 283 W HA -0.051 4.605 4.660 -0.007 0.000 0.317 283 W C -1.865 174.693 176.519 0.065 0.000 1.196 283 W CA 1.059 58.413 57.345 0.016 0.000 1.307 283 W CB -1.329 28.027 29.460 -0.174 0.000 1.157 283 W HN 0.222 nan 8.180 nan 0.000 0.483 284 P HA -0.149 nan 4.420 nan 0.000 0.216 284 P C 1.772 178.916 177.300 -0.260 0.000 1.153 284 P CA 3.057 66.005 63.100 -0.253 0.000 0.858 284 P CB -0.802 30.876 31.700 -0.036 0.000 0.789 285 G N -1.595 107.137 108.800 -0.113 0.000 2.418 285 G HA2 -0.306 3.650 3.960 -0.007 0.000 0.217 285 G HA3 -0.306 3.650 3.960 -0.007 0.000 0.217 285 G C 1.569 176.400 174.900 -0.115 0.000 1.158 285 G CA 0.531 45.584 45.100 -0.079 0.000 0.771 285 G HN 0.214 nan 8.290 nan 0.000 0.545 286 Y N 0.695 120.858 120.300 -0.228 0.000 2.128 286 Y HA -0.101 4.445 4.550 -0.007 0.000 0.284 286 Y C 2.547 178.204 175.900 -0.405 0.000 1.154 286 Y CA 1.535 59.503 58.100 -0.220 0.000 1.149 286 Y CB -0.192 38.233 38.460 -0.058 0.000 0.976 286 Y HN 0.112 nan 8.280 nan 0.000 0.505 287 L N -0.792 120.042 121.223 -0.649 0.000 2.042 287 L HA -0.303 4.033 4.340 -0.007 0.000 0.210 287 L C 2.370 179.041 176.870 -0.333 0.000 1.076 287 L CA 2.110 56.585 54.840 -0.608 0.000 0.749 287 L CB -0.995 40.599 42.059 -0.776 0.000 0.893 287 L HN 0.490 nan 8.230 nan 0.000 0.432 288 C N 0.055 119.187 119.300 -0.280 0.000 2.413 288 C HA -0.182 4.274 4.460 -0.007 0.000 0.276 288 C C 2.785 177.669 174.990 -0.177 0.000 1.236 288 C CA 0.715 59.625 59.018 -0.180 0.000 1.735 288 C CB -0.788 26.868 27.740 -0.139 0.000 2.031 288 C HN 0.451 nan 8.230 nan 0.000 0.474 289 K N 0.880 121.144 120.400 -0.227 0.000 2.026 289 K HA -0.129 4.187 4.320 -0.007 0.000 0.208 289 K C 1.800 178.259 176.600 -0.236 0.000 1.048 289 K CA 1.796 57.948 56.287 -0.225 0.000 0.929 289 K CB -0.448 31.892 32.500 -0.267 0.000 0.713 289 K HN 0.731 nan 8.250 nan 0.000 0.439 290 I N -1.659 118.719 120.570 -0.320 0.000 2.546 290 I HA -0.143 4.023 4.170 -0.007 0.000 0.255 290 I C 1.786 177.836 176.117 -0.112 0.000 1.163 290 I CA 1.156 62.321 61.300 -0.224 0.000 1.457 290 I CB -0.244 37.620 38.000 -0.228 0.000 1.092 290 I HN -0.036 nan 8.210 nan 0.000 0.434 291 L N 0.973 122.132 121.223 -0.108 0.000 2.492 291 L HA 0.100 4.437 4.340 -0.007 0.000 0.223 291 L C 0.605 177.446 176.870 -0.048 0.000 1.132 291 L CA 0.050 54.857 54.840 -0.055 0.000 0.850 291 L CB -0.674 41.357 42.059 -0.048 0.000 0.966 291 L HN 0.299 nan 8.230 nan 0.000 0.454 292 N N 1.840 120.501 118.700 -0.066 0.000 2.438 292 N HA -0.089 4.647 4.740 -0.007 0.000 0.267 292 N C 0.512 176.000 175.510 -0.037 0.000 1.222 292 N CA 0.604 53.623 53.050 -0.052 0.000 0.930 292 N CB -0.295 38.155 38.487 -0.062 0.000 1.083 292 N HN 0.147 nan 8.380 nan 0.000 0.476 293 N N 1.086 119.771 118.700 -0.025 0.000 2.710 293 N HA -0.272 4.464 4.740 -0.007 0.000 0.249 293 N C -0.888 174.614 175.510 -0.012 0.000 1.059 293 N CA 0.309 53.349 53.050 -0.016 0.000 0.720 293 N CB -0.533 37.943 38.487 -0.017 0.000 0.983 293 N HN 0.618 nan 8.380 nan 0.000 0.544 294 A N 0.815 123.629 122.820 -0.009 0.000 2.407 294 A HA 0.288 4.604 4.320 -0.007 0.000 0.248 294 A C 0.726 178.317 177.584 0.011 0.000 1.082 294 A CA -0.153 51.885 52.037 0.001 0.000 0.785 294 A CB 0.507 19.511 19.000 0.007 0.000 1.020 294 A HN 0.487 nan 8.150 nan 0.000 0.489 295 M N 3.775 123.384 119.600 0.015 0.000 2.251 295 M HA 0.384 4.860 4.480 -0.007 0.000 0.346 295 M C -0.432 175.890 176.300 0.038 0.000 1.499 295 M CA -0.169 55.142 55.300 0.019 0.000 1.128 295 M CB -0.097 32.512 32.600 0.015 0.000 1.809 295 M HN 0.670 nan 8.290 nan 0.000 0.464 296 V N 3.562 123.501 119.914 0.041 0.000 2.555 296 V HA 0.867 4.983 4.120 -0.007 0.000 0.302 296 V C -0.020 176.115 176.094 0.068 0.000 1.038 296 V CA -0.929 61.416 62.300 0.074 0.000 0.887 296 V CB 1.229 33.099 31.823 0.079 0.000 0.991 296 V HN 0.930 nan 8.190 nan 0.000 0.434 297 A N 6.684 129.576 122.820 0.120 0.000 2.491 297 A HA 0.626 4.942 4.320 -0.007 0.000 0.261 297 A C -1.868 175.804 177.584 0.146 0.000 1.101 297 A CA -1.024 51.042 52.037 0.047 0.000 0.772 297 A CB -0.527 18.533 19.000 0.100 0.000 1.043 297 A HN 0.873 nan 8.150 nan 0.000 0.501 298 P HA 0.089 nan 4.420 nan 0.000 0.275 298 P C 0.531 177.963 177.300 0.219 0.000 1.228 298 P CA -0.239 62.912 63.100 0.085 0.000 0.786 298 P CB 0.735 32.436 31.700 0.001 0.000 0.927 299 E N 2.209 122.540 120.200 0.219 0.000 2.209 299 E HA -0.239 4.107 4.350 -0.007 0.000 0.196 299 E C 1.173 177.951 176.600 0.296 0.000 0.993 299 E CA 1.054 57.614 56.400 0.267 0.000 0.819 299 E CB -0.370 29.387 29.700 0.095 0.000 0.745 299 E HN 0.510 nan 8.360 nan 0.000 0.477 300 E N 2.163 122.453 120.200 0.151 0.000 2.268 300 E HA -0.181 4.165 4.350 -0.007 0.000 0.195 300 E C 2.248 178.884 176.600 0.059 0.000 0.995 300 E CA 1.290 57.746 56.400 0.094 0.000 0.836 300 E CB -0.594 29.131 29.700 0.041 0.000 0.763 300 E HN 0.746 nan 8.360 nan 0.000 0.491 301 I N -2.823 117.728 120.570 -0.032 0.000 3.684 301 I HA 0.208 4.374 4.170 -0.007 0.000 0.304 301 I C 0.097 176.124 176.117 -0.150 0.000 1.278 301 I CA -0.449 60.719 61.300 -0.221 0.000 1.272 301 I CB -0.286 37.368 38.000 -0.577 0.000 1.029 301 I HN -0.294 nan 8.210 nan 0.000 0.458 302 F N 3.163 123.151 119.950 0.064 0.000 2.467 302 F HA 0.336 4.860 4.527 -0.004 0.000 0.362 302 F C 0.813 176.692 175.800 0.131 0.000 1.090 302 F CA -0.056 58.067 58.000 0.205 0.000 1.202 302 F CB 0.449 39.539 39.000 0.150 0.000 1.113 302 F HN 0.090 nan 8.300 nan 0.000 0.541 303 Q N 4.937 124.906 119.800 0.282 0.000 2.230 303 Q HA 0.333 4.669 4.340 -0.007 0.000 0.248 303 Q C -2.235 173.865 176.000 0.167 0.000 0.915 303 Q CA -2.062 53.856 55.803 0.191 0.000 0.900 303 Q CB 1.020 29.857 28.738 0.165 0.000 1.229 303 Q HN 0.315 nan 8.270 nan 0.000 0.439 304 P HA -0.038 nan 4.420 nan 0.000 0.269 304 P C -0.281 177.083 177.300 0.106 0.000 1.209 304 P CA 0.002 63.169 63.100 0.111 0.000 0.776 304 P CB 0.686 32.443 31.700 0.096 0.000 0.876 305 E N 4.010 124.264 120.200 0.090 0.000 2.366 305 E HA 0.086 4.432 4.350 -0.007 0.000 0.266 305 E C -1.708 174.941 176.600 0.082 0.000 1.015 305 E CA -1.716 54.732 56.400 0.080 0.000 0.906 305 E CB 0.077 29.816 29.700 0.065 0.000 0.979 305 E HN 0.291 nan 8.360 nan 0.000 0.443 306 P HA 0.147 nan 4.420 nan 0.000 0.269 306 P C -2.560 174.784 177.300 0.073 0.000 1.215 306 P CA -1.162 61.993 63.100 0.092 0.000 0.780 306 P CB -0.228 31.535 31.700 0.105 0.000 0.898 307 P HA 0.055 nan 4.420 nan 0.000 0.267 307 P C -0.121 177.218 177.300 0.065 0.000 1.200 307 P CA 0.244 63.382 63.100 0.064 0.000 0.772 307 P CB 0.301 32.038 31.700 0.062 0.000 0.855 308 E N 2.705 122.942 120.200 0.061 0.000 2.214 308 E HA 0.518 4.864 4.350 -0.007 0.000 0.274 308 E C -2.470 174.190 176.600 0.100 0.000 0.977 308 E CA -2.512 53.933 56.400 0.074 0.000 0.827 308 E CB 0.083 29.812 29.700 0.048 0.000 1.130 308 E HN 0.220 nan 8.360 nan 0.000 0.394 309 P HA 0.007 nan 4.420 nan 0.000 0.266 309 P C -0.168 177.235 177.300 0.172 0.000 1.195 309 P CA 0.014 63.188 63.100 0.124 0.000 0.768 309 P CB 0.620 32.386 31.700 0.110 0.000 0.838 310 E N 0.735 120.976 120.200 0.069 0.000 2.274 310 E HA -0.102 4.244 4.350 -0.007 0.000 0.194 310 E C 0.523 177.147 176.600 0.040 0.000 0.996 310 E CA 0.762 57.201 56.400 0.065 0.000 0.840 310 E CB 0.295 30.008 29.700 0.022 0.000 0.772 310 E HN 0.642 nan 8.360 nan 0.000 0.491 311 E N -0.666 119.464 120.200 -0.116 0.000 2.454 311 E HA 0.221 4.567 4.350 -0.007 0.000 0.279 311 E C -0.888 175.150 176.600 -0.937 0.000 1.029 311 E CA -1.018 55.164 56.400 -0.365 0.000 0.831 311 E CB 0.343 29.919 29.700 -0.207 0.000 1.405 311 E HN -0.231 nan 8.360 nan 0.000 0.463 312 N N 1.041 119.113 118.700 -1.047 0.000 2.406 312 N HA 0.058 4.795 4.740 -0.007 0.000 0.265 312 N C -0.404 174.864 175.510 -0.402 0.000 1.203 312 N CA -0.104 52.416 53.050 -0.882 0.000 0.945 312 N CB 0.531 38.781 38.487 -0.396 0.000 1.165 312 N HN 0.497 nan 8.380 nan 0.000 0.485 313 L N 3.951 124.929 121.223 -0.408 0.000 2.693 313 L HA 0.375 4.711 4.340 -0.007 0.000 0.235 313 L C -0.042 176.652 176.870 -0.294 0.000 1.127 313 L CA -0.126 54.520 54.840 -0.323 0.000 0.914 313 L CB -0.947 40.901 42.059 -0.352 0.000 1.193 313 L HN 0.378 nan 8.230 nan 0.000 0.502 314 F N 0.878 120.713 119.950 -0.192 0.000 2.545 314 F HA 0.209 4.731 4.527 -0.007 0.000 0.348 314 F C 1.034 176.773 175.800 -0.102 0.000 1.163 314 F CA 0.576 58.481 58.000 -0.158 0.000 1.331 314 F CB 0.303 39.200 39.000 -0.172 0.000 1.138 314 F HN -0.175 nan 8.300 nan 0.000 0.602 315 K N 1.312 121.792 120.400 0.132 0.000 2.422 315 K HA 0.405 4.721 4.320 -0.007 0.000 0.251 315 K C -1.108 175.527 176.600 0.058 0.000 0.933 315 K CA -0.930 55.396 56.287 0.065 0.000 0.798 315 K CB 2.140 34.655 32.500 0.025 0.000 1.238 315 K HN 0.262 nan 8.250 nan 0.000 0.428 316 V N 1.630 121.565 119.914 0.034 0.000 2.644 316 V HA 0.071 4.187 4.120 -0.007 0.000 0.305 316 V C 1.547 177.650 176.094 0.014 0.000 1.053 316 V CA 2.122 64.431 62.300 0.015 0.000 1.186 316 V CB 0.062 31.894 31.823 0.014 0.000 0.895 316 V HN 1.107 nan 8.190 nan 0.000 0.490 317 G N 3.262 112.065 108.800 0.005 0.000 2.232 317 G HA2 -0.209 3.747 3.960 -0.007 0.000 0.226 317 G HA3 -0.209 3.747 3.960 -0.007 0.000 0.226 317 G C 0.193 175.111 174.900 0.030 0.000 0.996 317 G CA 0.112 45.219 45.100 0.013 0.000 0.626 317 G HN 0.658 nan 8.290 nan 0.000 0.509 318 Q N 1.084 120.911 119.800 0.044 0.000 2.364 318 Q HA 0.472 4.808 4.340 -0.007 0.000 0.267 318 Q C 0.252 176.303 176.000 0.085 0.000 0.999 318 Q CA 0.416 56.264 55.803 0.076 0.000 0.886 318 Q CB 0.681 29.489 28.738 0.117 0.000 1.243 318 Q HN 0.417 nan 8.270 nan 0.000 0.415 319 K N 1.945 122.411 120.400 0.110 0.000 2.095 319 K HA 0.631 4.948 4.320 -0.007 0.000 0.252 319 K C -0.729 175.912 176.600 0.068 0.000 0.977 319 K CA -0.578 55.801 56.287 0.153 0.000 0.900 319 K CB 0.890 33.605 32.500 0.358 0.000 1.060 319 K HN 0.371 nan 8.250 nan 0.000 0.449 320 L N -2.330 118.955 121.223 0.103 0.000 2.933 320 L HA 0.489 4.825 4.340 -0.007 0.000 0.271 320 L C -1.385 175.602 176.870 0.195 0.000 1.071 320 L CA -0.975 53.917 54.840 0.087 0.000 0.938 320 L CB 1.041 43.299 42.059 0.331 0.000 1.534 320 L HN 0.471 nan 8.230 nan 0.000 0.396 321 E N 0.230 120.549 120.200 0.198 0.000 2.151 321 E HA 0.794 5.140 4.350 -0.007 0.000 0.275 321 E C -1.018 175.754 176.600 0.285 0.000 0.936 321 E CA -0.792 55.782 56.400 0.291 0.000 0.777 321 E CB 1.949 31.832 29.700 0.306 0.000 1.108 321 E HN 0.877 nan 8.360 nan 0.000 0.401 322 A N 2.564 125.531 122.820 0.244 0.000 2.414 322 A HA 0.466 4.782 4.320 -0.007 0.000 0.306 322 A C -0.516 177.309 177.584 0.402 0.000 1.054 322 A CA -0.733 51.461 52.037 0.261 0.000 0.724 322 A CB 1.207 20.204 19.000 -0.004 0.000 1.267 322 A HN 0.417 nan 8.150 nan 0.000 0.418 323 V N 2.308 122.442 119.914 0.367 0.000 2.599 323 V HA 0.038 4.154 4.120 -0.007 0.000 0.300 323 V C 0.414 176.699 176.094 0.318 0.000 1.034 323 V CA 0.143 62.592 62.300 0.248 0.000 1.115 323 V CB 0.812 32.728 31.823 0.154 0.000 0.934 323 V HN 0.889 nan 8.190 nan 0.000 0.485 324 D N 4.466 124.878 120.400 0.020 0.000 2.359 324 D HA 0.094 4.730 4.640 -0.007 0.000 0.250 324 D C 1.086 177.339 176.300 -0.078 0.000 1.264 324 D CA 0.017 53.879 54.000 -0.230 0.000 0.911 324 D CB 0.768 41.221 40.800 -0.578 0.000 1.056 324 D HN 0.499 nan 8.370 nan 0.000 0.499 325 K N 2.280 122.682 120.400 0.002 0.000 2.280 325 K HA -0.107 4.209 4.320 -0.007 0.000 0.202 325 K C 1.331 177.913 176.600 -0.031 0.000 1.047 325 K CA 0.878 57.116 56.287 -0.082 0.000 0.942 325 K CB 0.337 32.666 32.500 -0.284 0.000 0.739 325 K HN 0.379 nan 8.250 nan 0.000 0.457 326 K N 0.107 120.507 120.400 -0.000 0.000 2.400 326 K HA 0.051 4.367 4.320 -0.007 0.000 0.194 326 K C 0.234 176.837 176.600 0.005 0.000 1.033 326 K CA 0.436 56.739 56.287 0.027 0.000 1.021 326 K CB 0.329 32.885 32.500 0.094 0.000 0.808 326 K HN 0.070 nan 8.250 nan 0.000 0.505 327 N N 0.910 119.574 118.700 -0.060 0.000 2.697 327 N HA 0.082 4.818 4.740 -0.007 0.000 0.253 327 N C -2.506 172.932 175.510 -0.120 0.000 1.604 327 N CA -0.736 52.261 53.050 -0.087 0.000 0.772 327 N CB 1.459 39.838 38.487 -0.180 0.000 1.267 327 N HN -0.045 nan 8.380 nan 0.000 0.510 328 P HA -0.132 nan 4.420 nan 0.000 0.234 328 P C 1.157 178.143 177.300 -0.523 0.000 1.167 328 P CA 0.833 63.848 63.100 -0.142 0.000 0.763 328 P CB 0.591 32.333 31.700 0.070 0.000 0.835 329 Q N -0.192 119.304 119.800 -0.506 0.000 2.224 329 Q HA -0.031 4.305 4.340 -0.007 0.000 0.203 329 Q C 0.569 176.281 176.000 -0.481 0.000 0.970 329 Q CA 0.578 55.894 55.803 -0.811 0.000 0.865 329 Q CB -0.246 28.332 28.738 -0.268 0.000 0.922 329 Q HN 0.287 nan 8.270 nan 0.000 0.445 330 L N 1.628 122.676 121.223 -0.291 0.000 2.292 330 L HA 0.399 4.735 4.340 -0.007 0.000 0.284 330 L C -0.411 176.394 176.870 -0.108 0.000 1.065 330 L CA -0.463 54.271 54.840 -0.177 0.000 0.806 330 L CB 1.246 43.166 42.059 -0.231 0.000 1.175 330 L HN 0.085 nan 8.230 nan 0.000 0.431 331 I N 2.482 123.042 120.570 -0.017 0.000 2.406 331 I HA 0.431 4.597 4.170 -0.007 0.000 0.290 331 I C -0.566 175.582 176.117 0.052 0.000 0.999 331 I CA -0.348 60.964 61.300 0.020 0.000 1.124 331 I CB 1.794 39.724 38.000 -0.117 0.000 1.289 331 I HN 0.636 nan 8.210 nan 0.000 0.441 332 C N 3.558 122.945 119.300 0.146 0.000 2.889 332 C HA 0.365 4.821 4.460 -0.007 0.000 0.307 332 C C 0.351 175.424 174.990 0.139 0.000 1.251 332 C CA -1.117 57.969 59.018 0.115 0.000 1.593 332 C CB 1.512 29.355 27.740 0.171 0.000 2.104 332 C HN 0.892 nan 8.230 nan 0.000 0.476 333 C N 2.796 122.063 119.300 -0.055 0.000 2.523 333 C HA 0.476 4.932 4.460 -0.007 0.000 0.406 333 C C 0.643 175.675 174.990 0.069 0.000 1.449 333 C CA 0.993 59.971 59.018 -0.067 0.000 1.588 333 C CB -2.015 25.398 27.740 -0.545 0.000 2.514 333 C HN 1.076 nan 8.230 nan 0.000 0.606 334 A N 5.157 128.039 122.820 0.105 0.000 2.566 334 A HA 0.878 5.194 4.320 -0.007 0.000 0.292 334 A C -0.460 177.100 177.584 -0.040 0.000 1.112 334 A CA -0.378 51.558 52.037 -0.168 0.000 0.707 334 A CB 1.688 20.328 19.000 -0.600 0.000 1.302 334 A HN 0.753 nan 8.150 nan 0.000 0.409 335 T N 0.496 114.951 114.554 -0.164 0.000 2.893 335 T HA 0.485 4.831 4.350 -0.007 0.000 0.293 335 T C -0.761 173.811 174.700 -0.212 0.000 1.027 335 T CA -0.418 61.627 62.100 -0.092 0.000 0.988 335 T CB 1.555 70.412 68.868 -0.019 0.000 1.043 335 T HN 0.610 nan 8.240 nan 0.000 0.461 336 V N 3.240 123.052 119.914 -0.169 0.000 2.415 336 V HA 0.080 4.196 4.120 -0.007 0.000 0.267 336 V C 0.969 176.978 176.094 -0.141 0.000 1.042 336 V CA 0.222 62.393 62.300 -0.216 0.000 1.000 336 V CB 0.625 32.339 31.823 -0.182 0.000 1.015 336 V HN 0.905 nan 8.190 nan 0.000 0.478 337 D N 3.400 123.698 120.400 -0.171 0.000 2.183 337 D HA 0.284 4.920 4.640 -0.007 0.000 0.205 337 D C 0.672 176.940 176.300 -0.053 0.000 0.962 337 D CA 1.363 55.315 54.000 -0.079 0.000 0.849 337 D CB 0.399 41.200 40.800 0.003 0.000 0.978 337 D HN 0.753 nan 8.370 nan 0.000 0.488 338 A N -0.803 121.963 122.820 -0.091 0.000 2.608 338 A HA 0.637 4.953 4.320 -0.007 0.000 0.292 338 A C -1.636 175.970 177.584 0.037 0.000 1.066 338 A CA -0.609 51.415 52.037 -0.020 0.000 0.676 338 A CB 0.980 19.973 19.000 -0.012 0.000 1.277 338 A HN 0.045 nan 8.150 nan 0.000 0.413 339 I N 1.043 121.712 120.570 0.165 0.000 2.569 339 I HA 0.420 4.586 4.170 -0.007 0.000 0.290 339 I C -0.902 175.368 176.117 0.256 0.000 1.088 339 I CA -0.680 60.756 61.300 0.227 0.000 1.047 339 I CB 2.427 40.500 38.000 0.122 0.000 1.237 339 I HN 0.437 nan 8.210 nan 0.000 0.421 340 K N 6.216 126.787 120.400 0.285 0.000 2.616 340 K HA 0.333 4.649 4.320 -0.007 0.000 0.241 340 K C -0.543 176.100 176.600 0.072 0.000 0.961 340 K CA -0.478 55.870 56.287 0.102 0.000 0.942 340 K CB 1.357 33.810 32.500 -0.079 0.000 1.153 340 K HN 0.675 nan 8.250 nan 0.000 0.452 341 D N 1.287 121.722 120.400 0.058 0.000 4.134 341 D HA -0.263 4.373 4.640 -0.007 0.000 0.141 341 D C 0.290 176.652 176.300 0.103 0.000 0.779 341 D CA 1.663 55.696 54.000 0.054 0.000 1.126 341 D CB -0.279 40.539 40.800 0.031 0.000 0.523 341 D HN 0.513 nan 8.370 nan 0.000 0.513 342 D N 1.534 122.024 120.400 0.149 0.000 2.339 342 D HA 0.052 4.688 4.640 -0.007 0.000 0.217 342 D C 0.281 176.772 176.300 0.317 0.000 1.050 342 D CA 0.634 54.819 54.000 0.310 0.000 0.856 342 D CB 0.169 41.165 40.800 0.326 0.000 0.922 342 D HN 0.169 nan 8.370 nan 0.000 0.518 343 Q N 0.765 120.703 119.800 0.231 0.000 2.293 343 Q HA 0.437 4.773 4.340 -0.007 0.000 0.261 343 Q C 0.273 176.508 176.000 0.392 0.000 0.960 343 Q CA -0.533 55.446 55.803 0.294 0.000 0.882 343 Q CB 2.734 31.622 28.738 0.249 0.000 1.275 343 Q HN 0.277 nan 8.270 nan 0.000 0.445 344 I N -1.555 119.173 120.570 0.263 0.000 2.525 344 I HA 0.423 4.589 4.170 -0.007 0.000 0.301 344 I C -0.235 175.804 176.117 -0.129 0.000 0.992 344 I CA -0.874 60.447 61.300 0.035 0.000 1.162 344 I CB 1.978 39.791 38.000 -0.311 0.000 1.332 344 I HN 0.478 nan 8.210 nan 0.000 0.458 345 H N 5.463 124.151 119.070 -0.636 0.000 2.597 345 H HA 0.471 5.023 4.556 -0.006 0.000 0.303 345 H C -1.374 173.539 175.328 -0.691 0.000 1.057 345 H CA -0.595 54.819 56.048 -1.056 0.000 1.261 345 H CB 1.717 30.492 29.762 -1.643 0.000 1.397 345 H HN 0.540 nan 8.280 nan 0.000 0.461 346 V N 5.747 125.041 119.914 -1.032 0.000 2.407 346 V HA 0.171 4.287 4.120 -0.007 0.000 0.278 346 V C 0.450 175.931 176.094 -1.022 0.000 1.037 346 V CA -0.388 61.321 62.300 -0.985 0.000 0.900 346 V CB 1.407 32.536 31.823 -1.157 0.000 0.983 346 V HN 0.887 nan 8.190 nan 0.000 0.459 347 T N 1.829 115.934 114.554 -0.748 0.000 2.863 347 T HA 0.710 5.056 4.350 -0.007 0.000 0.285 347 T C -0.892 173.535 174.700 -0.455 0.000 1.009 347 T CA -0.535 61.288 62.100 -0.460 0.000 0.989 347 T CB 1.306 70.041 68.868 -0.223 0.000 1.004 347 T HN 0.142 nan 8.240 nan 0.000 0.455 348 F N 1.795 121.730 119.950 -0.025 0.000 2.391 348 F HA 0.338 4.861 4.527 -0.007 0.000 0.359 348 F C 0.361 176.267 175.800 0.178 0.000 1.122 348 F CA -0.835 57.205 58.000 0.067 0.000 1.120 348 F CB 0.664 39.679 39.000 0.026 0.000 1.142 348 F HN 0.530 nan 8.300 nan 0.000 0.483 349 D N 2.359 122.897 120.400 0.231 0.000 2.487 349 D HA 0.303 4.939 4.640 -0.007 0.000 0.243 349 D C 1.177 177.562 176.300 0.142 0.000 1.154 349 D CA 1.338 55.443 54.000 0.174 0.000 0.876 349 D CB 0.725 41.630 40.800 0.176 0.000 1.161 349 D HN 0.856 nan 8.370 nan 0.000 0.478 350 G N 1.092 109.915 108.800 0.038 0.000 2.179 350 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.260 350 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.260 350 G C -0.305 174.396 174.900 -0.331 0.000 0.977 350 G CA -0.244 44.747 45.100 -0.183 0.000 0.641 350 G HN 0.447 nan 8.290 nan 0.000 0.533 351 W N 1.413 122.759 121.300 0.077 0.000 2.781 351 W HA 0.704 5.360 4.660 -0.007 0.000 0.345 351 W C 1.000 177.635 176.519 0.194 0.000 1.085 351 W CA -1.302 56.120 57.345 0.127 0.000 1.198 351 W CB 0.760 30.269 29.460 0.083 0.000 1.423 351 W HN 0.329 nan 8.180 nan 0.000 0.532 352 R N 0.579 121.379 120.500 0.500 0.000 2.734 352 R HA 0.239 4.575 4.340 -0.007 0.000 0.266 352 R C 1.078 177.568 176.300 0.317 0.000 1.044 352 R CA 0.374 56.668 56.100 0.323 0.000 1.128 352 R CB 0.059 30.510 30.300 0.251 0.000 1.010 352 R HN 0.809 nan 8.270 nan 0.000 0.461 353 G N 1.156 110.072 108.800 0.193 0.000 2.615 353 G HA2 -0.221 3.735 3.960 -0.007 0.000 0.213 353 G HA3 -0.221 3.735 3.960 -0.007 0.000 0.213 353 G C 1.245 176.213 174.900 0.112 0.000 1.135 353 G CA 0.484 45.680 45.100 0.161 0.000 0.772 353 G HN 0.798 nan 8.290 nan 0.000 0.542 354 A N 0.235 123.070 122.820 0.025 0.000 2.015 354 A HA 0.208 4.524 4.320 -0.007 0.000 0.219 354 A C 1.717 179.129 177.584 -0.286 0.000 1.163 354 A CA 0.685 52.611 52.037 -0.185 0.000 0.646 354 A CB -0.303 18.472 19.000 -0.375 0.000 0.806 354 A HN 0.337 nan 8.150 nan 0.000 0.448 355 F N 0.623 120.614 119.950 0.069 0.000 2.765 355 F HA 0.142 4.666 4.527 -0.006 0.000 0.302 355 F C 0.052 175.978 175.800 0.210 0.000 1.111 355 F CA -0.816 57.191 58.000 0.011 0.000 1.359 355 F CB -0.079 38.758 39.000 -0.271 0.000 1.097 355 F HN 0.028 nan 8.300 nan 0.000 0.577 356 D N 0.196 120.760 120.400 0.273 0.000 2.368 356 D HA 0.205 4.841 4.640 -0.007 0.000 0.240 356 D C -0.420 175.936 176.300 0.094 0.000 1.169 356 D CA 0.576 54.598 54.000 0.037 0.000 0.906 356 D CB 0.536 41.277 40.800 -0.097 0.000 1.187 356 D HN 0.224 nan 8.370 nan 0.000 0.435 357 Y N -2.681 117.516 120.300 -0.172 0.000 2.592 357 Y HA 0.521 5.067 4.550 -0.007 0.000 0.334 357 Y C -1.736 174.086 175.900 -0.130 0.000 1.136 357 Y CA -1.686 56.393 58.100 -0.034 0.000 1.042 357 Y CB 0.290 38.795 38.460 0.075 0.000 1.325 357 Y HN 0.274 nan 8.280 nan 0.000 0.457 358 W N 2.278 123.783 121.300 0.341 0.000 2.315 358 W HA 0.619 5.275 4.660 -0.006 0.000 0.316 358 W C -0.245 176.423 176.519 0.248 0.000 1.211 358 W CA -0.014 57.480 57.345 0.249 0.000 1.201 358 W CB 1.603 31.179 29.460 0.193 0.000 1.184 358 W HN 0.973 nan 8.180 nan 0.000 0.544 359 C N 1.986 121.520 119.300 0.390 0.000 3.171 359 C HA 0.513 4.969 4.460 -0.007 0.000 0.308 359 C C -0.171 174.911 174.990 0.154 0.000 1.334 359 C CA -1.348 57.815 59.018 0.242 0.000 1.473 359 C CB 1.205 29.082 27.740 0.229 0.000 1.866 359 C HN 0.728 nan 8.230 nan 0.000 0.465 360 N N 0.431 119.171 118.700 0.067 0.000 2.479 360 N HA 0.058 4.794 4.740 -0.007 0.000 0.257 360 N C 0.846 176.340 175.510 -0.026 0.000 1.232 360 N CA 0.263 53.316 53.050 0.005 0.000 0.920 360 N CB 0.666 39.094 38.487 -0.099 0.000 1.105 360 N HN 0.976 nan 8.380 nan 0.000 0.444 361 Y N 2.526 122.852 120.300 0.044 0.000 2.483 361 Y HA 0.001 4.547 4.550 -0.007 0.000 0.291 361 Y C 1.498 177.451 175.900 0.087 0.000 1.143 361 Y CA 0.866 59.025 58.100 0.098 0.000 1.289 361 Y CB -0.161 38.428 38.460 0.216 0.000 0.983 361 Y HN 0.456 nan 8.280 nan 0.000 0.556 362 R N 0.774 120.979 120.500 -0.493 0.000 2.313 362 R HA 0.087 4.423 4.340 -0.007 0.000 0.199 362 R C 0.894 177.098 176.300 -0.160 0.000 0.958 362 R CA 0.375 56.271 56.100 -0.340 0.000 1.047 362 R CB -0.049 29.982 30.300 -0.447 0.000 0.955 362 R HN 0.201 nan 8.270 nan 0.000 0.481 363 S N 1.087 116.715 115.700 -0.121 0.000 2.558 363 S HA -0.037 4.429 4.470 -0.007 0.000 0.293 363 S C 1.137 175.650 174.600 -0.144 0.000 1.292 363 S CA -0.316 57.823 58.200 -0.101 0.000 1.063 363 S CB 0.513 63.674 63.200 -0.065 0.000 0.831 363 S HN 0.196 nan 8.310 nan 0.000 0.499 364 R N 2.848 123.262 120.500 -0.144 0.000 2.299 364 R HA 0.092 4.428 4.340 -0.007 0.000 0.197 364 R C 0.297 176.380 176.300 -0.361 0.000 0.971 364 R CA 0.344 56.319 56.100 -0.210 0.000 1.030 364 R CB -0.580 29.673 30.300 -0.078 0.000 0.932 364 R HN 0.585 nan 8.270 nan 0.000 0.477 365 D N 0.672 120.915 120.400 -0.261 0.000 2.328 365 D HA 0.113 4.749 4.640 -0.007 0.000 0.221 365 D C 0.547 176.683 176.300 -0.274 0.000 1.072 365 D CA 0.197 54.093 54.000 -0.174 0.000 0.850 365 D CB 0.283 41.075 40.800 -0.014 0.000 0.922 365 D HN 0.308 nan 8.370 nan 0.000 0.516 366 I N -2.957 117.282 120.570 -0.552 0.000 2.646 366 I HA 0.628 4.794 4.170 -0.007 0.000 0.299 366 I C -1.065 174.646 176.117 -0.676 0.000 1.036 366 I CA -1.000 60.102 61.300 -0.331 0.000 1.074 366 I CB 1.881 39.873 38.000 -0.013 0.000 1.258 366 I HN -0.385 nan 8.210 nan 0.000 0.430 367 F N 3.114 123.029 119.950 -0.058 0.000 2.613 367 F HA 0.632 5.156 4.527 -0.004 0.000 0.310 367 F C -2.535 172.637 175.800 -1.047 0.000 1.085 367 F CA -2.269 55.318 58.000 -0.689 0.000 0.945 367 F CB 1.980 40.618 39.000 -0.603 0.000 1.298 367 F HN 0.283 nan 8.300 nan 0.000 0.455 368 P HA 0.169 nan 4.420 nan 0.000 0.272 368 P C -0.739 176.342 177.300 -0.366 0.000 1.223 368 P CA -0.239 62.306 63.100 -0.924 0.000 0.784 368 P CB 0.678 31.996 31.700 -0.638 0.000 0.923 369 A N 1.713 124.248 122.820 -0.475 0.000 2.546 369 A HA 0.393 4.709 4.320 -0.007 0.000 0.243 369 A C 1.492 178.842 177.584 -0.389 0.000 1.063 369 A CA 0.908 52.434 52.037 -0.852 0.000 0.757 369 A CB -1.573 16.436 19.000 -1.651 0.000 0.991 369 A HN 0.890 nan 8.150 nan 0.000 0.503 370 G N 1.121 109.877 108.800 -0.073 0.000 2.194 370 G HA2 -0.307 3.649 3.960 -0.007 0.000 0.236 370 G HA3 -0.307 3.649 3.960 -0.007 0.000 0.236 370 G C 0.777 175.765 174.900 0.147 0.000 0.987 370 G CA 0.777 45.965 45.100 0.147 0.000 0.635 370 G HN 0.958 nan 8.290 nan 0.000 0.520 371 W N 0.573 121.843 121.300 -0.050 0.000 2.381 371 W HA 0.029 4.691 4.660 0.002 0.000 0.301 371 W C 2.681 179.143 176.519 -0.095 0.000 1.205 371 W CA 2.303 59.599 57.345 -0.081 0.000 1.285 371 W CB -0.493 28.904 29.460 -0.105 0.000 1.133 371 W HN 0.340 nan 8.180 nan 0.000 0.521 372 C N -0.093 119.320 119.300 0.188 0.000 2.413 372 C HA -0.184 4.272 4.460 -0.007 0.000 0.276 372 C C 2.974 177.988 174.990 0.041 0.000 1.236 372 C CA 1.674 60.739 59.018 0.079 0.000 1.735 372 C CB -1.652 26.154 27.740 0.111 0.000 2.031 372 C HN 0.450 nan 8.230 nan 0.000 0.474 373 A N -0.098 122.771 122.820 0.081 0.000 1.972 373 A HA -0.212 4.104 4.320 -0.007 0.000 0.219 373 A C 2.168 179.733 177.584 -0.032 0.000 1.169 373 A CA 1.755 53.823 52.037 0.051 0.000 0.635 373 A CB -0.507 18.555 19.000 0.104 0.000 0.810 373 A HN 0.648 nan 8.150 nan 0.000 0.446 374 R N -0.104 120.333 120.500 -0.106 0.000 2.193 374 R HA -0.036 4.300 4.340 -0.007 0.000 0.213 374 R C 1.988 178.122 176.300 -0.276 0.000 1.055 374 R CA 1.293 57.275 56.100 -0.197 0.000 0.995 374 R CB -0.045 30.087 30.300 -0.279 0.000 0.893 374 R HN 0.643 nan 8.270 nan 0.000 0.459 375 S N -1.841 113.668 115.700 -0.318 0.000 2.540 375 S HA 0.064 4.530 4.470 -0.007 0.000 0.218 375 S C 0.587 175.117 174.600 -0.116 0.000 0.977 375 S CA -0.012 58.000 58.200 -0.313 0.000 0.918 375 S CB -0.086 62.811 63.200 -0.504 0.000 0.806 375 S HN 0.352 nan 8.310 nan 0.000 0.496 376 C N 2.708 121.968 119.300 -0.066 0.000 4.454 376 C HA -0.144 4.312 4.460 -0.007 0.000 0.301 376 C C 0.007 175.005 174.990 0.014 0.000 1.366 376 C CA 0.373 59.378 59.018 -0.021 0.000 2.016 376 C CB -3.239 24.483 27.740 -0.030 0.000 1.253 376 C HN 0.847 nan 8.230 nan 0.000 0.770 377 H N 0.580 119.613 119.070 -0.063 0.000 2.469 377 H HA 0.441 4.992 4.556 -0.008 0.000 0.342 377 H C -2.384 172.913 175.328 -0.050 0.000 1.115 377 H CA -1.445 54.566 56.048 -0.061 0.000 1.204 377 H CB 1.952 31.662 29.762 -0.085 0.000 1.492 377 H HN 0.110 nan 8.280 nan 0.000 0.499 378 P HA 0.017 nan 4.420 nan 0.000 0.267 378 P C -0.324 177.053 177.300 0.128 0.000 1.200 378 P CA -0.078 63.012 63.100 -0.016 0.000 0.772 378 P CB 0.502 32.128 31.700 -0.124 0.000 0.855 379 M N 2.448 122.084 119.600 0.060 0.000 2.106 379 M HA 0.172 4.648 4.480 -0.007 0.000 0.288 379 M C -1.100 175.145 176.300 -0.092 0.000 0.941 379 M CA -0.745 54.572 55.300 0.029 0.000 0.934 379 M CB 1.660 34.309 32.600 0.081 0.000 1.551 379 M HN 0.281 nan 8.290 nan 0.000 0.437 380 Q N 5.731 125.462 119.800 -0.116 0.000 2.297 380 Q HA 0.375 4.711 4.340 -0.007 0.000 0.267 380 Q C -2.181 173.606 176.000 -0.355 0.000 1.006 380 Q CA -1.384 54.328 55.803 -0.151 0.000 0.896 380 Q CB 0.210 28.898 28.738 -0.084 0.000 1.186 380 Q HN 0.408 nan 8.270 nan 0.000 0.392 381 P HA 0.190 nan 4.420 nan 0.000 0.273 381 P C -2.416 174.671 177.300 -0.355 0.000 1.250 381 P CA -1.376 61.376 63.100 -0.581 0.000 0.793 381 P CB -0.505 31.074 31.700 -0.202 0.000 1.011 382 P HA 0.017 nan 4.420 nan 0.000 0.267 382 P C 0.657 177.795 177.300 -0.269 0.000 1.195 382 P CA 0.564 63.527 63.100 -0.228 0.000 0.773 382 P CB -0.074 31.493 31.700 -0.221 0.000 0.837 383 G N 0.067 108.583 108.800 -0.472 0.000 2.667 383 G HA2 0.007 3.963 3.960 -0.007 0.000 0.250 383 G HA3 0.007 3.963 3.960 -0.007 0.000 0.250 383 G C -0.223 174.269 174.900 -0.680 0.000 1.212 383 G CA -0.197 44.280 45.100 -1.039 0.000 0.874 383 G HN 0.578 nan 8.290 nan 0.000 0.561 384 H N -0.161 118.571 119.070 -0.564 0.000 2.605 384 H HA 0.251 4.803 4.556 -0.007 0.000 0.308 384 H C 0.700 175.870 175.328 -0.263 0.000 1.080 384 H CA -0.001 55.861 56.048 -0.310 0.000 1.119 384 H CB 0.203 29.834 29.762 -0.219 0.000 1.479 384 H HN 0.020 nan 8.280 nan 0.000 0.537 385 K N 0.000 120.251 120.400 -0.249 0.000 2.780 385 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 385 K CA 0.000 56.202 56.287 -0.142 0.000 0.838 385 K CB 0.000 32.415 32.500 -0.141 0.000 1.064 385 K HN 0.000 nan 8.250 nan 0.000 0.543