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 1b6c_1_D DATA FIRST_RESID 175 DATA SEQUENCE TTLKDLIYDM TTSGSGSGLP LLVQRTIART IVLQESIGKG RFGEVWRGKW DATA SEQUENCE RGEEVAVKIF SSREERSWFR EAEIYQTVML RHENILGFIA ADNKDNGTWT DATA SEQUENCE QLWLVSDYHE HGSLFDYLNR YTVTVEGMIK LALSTASGLA HLHMEIVGTQ DATA SEQUENCE GKPAIAHRDL KSKNILVKKN GTCCIADLGL AVRHDSATDT IDIAPNHRVG DATA SEQUENCE TKRYMAPEVL DDSINMKHFE SFKRADIYAM GLVFWEIARR CSIGGIHEDY DATA SEQUENCE QLPYYDLVPS DPSVEEMRKV VCEQKLRPNI PNRWQSCEAL RVMAKIMREC DATA SEQUENCE WYANGAARLT ALRIKKTLSQ LSQQEG 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 175 T HA 0.000 nan 4.350 nan 0.000 0.228 175 T C 0.000 174.773 174.700 0.122 0.000 1.109 175 T CA 0.000 62.148 62.100 0.080 0.000 1.349 175 T CB 0.000 68.913 68.868 0.075 0.000 0.612 176 T N -0.187 114.429 114.554 0.103 0.000 2.849 176 T HA 0.474 4.824 4.350 -0.000 0.000 0.284 176 T C 1.220 175.983 174.700 0.104 0.000 1.004 176 T CA -0.801 61.370 62.100 0.118 0.000 1.021 176 T CB 0.496 69.407 68.868 0.073 0.000 1.013 176 T HN 0.465 nan 8.240 nan 0.000 0.527 177 L N 0.582 121.851 121.223 0.076 0.000 2.191 177 L HA 0.068 4.407 4.340 -0.000 0.000 0.212 177 L C 2.561 179.399 176.870 -0.053 0.000 1.103 177 L CA 1.712 56.511 54.840 -0.067 0.000 0.769 177 L CB -1.151 40.824 42.059 -0.140 0.000 0.908 177 L HN 0.893 nan 8.230 nan 0.000 0.438 178 K N -0.984 119.414 120.400 -0.003 0.000 2.167 178 K HA -0.121 4.199 4.320 -0.000 0.000 0.203 178 K C 1.591 178.226 176.600 0.058 0.000 1.052 178 K CA 1.057 57.352 56.287 0.015 0.000 0.956 178 K CB 0.081 32.590 32.500 0.016 0.000 0.735 178 K HN 0.304 nan 8.250 nan 0.000 0.451 179 D N 1.131 121.570 120.400 0.064 0.000 2.097 179 D HA -0.181 4.459 4.640 -0.000 0.000 0.195 179 D C 1.970 178.342 176.300 0.120 0.000 0.989 179 D CA 0.851 54.913 54.000 0.104 0.000 0.827 179 D CB -0.141 40.709 40.800 0.085 0.000 0.966 179 D HN 0.116 nan 8.370 nan 0.000 0.456 180 L N 1.416 122.678 121.223 0.064 0.000 1.990 180 L HA -0.176 4.164 4.340 -0.000 0.000 0.213 180 L C 2.398 179.271 176.870 0.005 0.000 1.072 180 L CA 1.347 56.202 54.840 0.026 0.000 0.755 180 L CB -0.633 41.411 42.059 -0.024 0.000 0.889 180 L HN 0.029 nan 8.230 nan 0.000 0.432 181 I N -2.138 118.430 120.570 -0.003 0.000 2.335 181 I HA -0.361 3.808 4.170 -0.000 0.000 0.251 181 I C 2.308 178.447 176.117 0.036 0.000 1.129 181 I CA 1.446 62.744 61.300 -0.003 0.000 1.402 181 I CB -0.404 37.595 38.000 -0.001 0.000 1.069 181 I HN 0.342 nan 8.210 nan 0.000 0.424 182 Y N 1.842 122.135 120.300 -0.012 0.000 2.220 182 Y HA -0.228 4.322 4.550 0.000 0.000 0.291 182 Y C 2.199 178.100 175.900 0.001 0.000 1.129 182 Y CA 1.516 59.615 58.100 -0.001 0.000 1.161 182 Y CB -0.251 38.210 38.460 0.001 0.000 0.997 182 Y HN 0.175 nan 8.280 nan 0.000 0.522 183 D N 0.023 120.378 120.400 -0.076 0.000 2.144 183 D HA -0.184 4.456 4.640 -0.000 0.000 0.199 183 D C 1.820 178.028 176.300 -0.153 0.000 0.984 183 D CA 1.656 55.583 54.000 -0.123 0.000 0.834 183 D CB -0.327 40.476 40.800 0.005 0.000 0.955 183 D HN 0.437 nan 8.370 nan 0.000 0.465 184 M N 0.465 120.000 119.600 -0.107 0.000 2.628 184 M HA 0.017 4.497 4.480 -0.000 0.000 0.232 184 M C 0.230 176.466 176.300 -0.106 0.000 1.128 184 M CA 0.324 55.572 55.300 -0.088 0.000 1.040 184 M CB 0.123 32.689 32.600 -0.056 0.000 1.608 184 M HN -0.263 nan 8.290 nan 0.000 0.507 185 T N 1.515 115.965 114.554 -0.172 0.000 2.901 185 T HA 0.219 4.569 4.350 -0.000 0.000 0.301 185 T C 0.213 174.831 174.700 -0.136 0.000 1.012 185 T CA 0.421 62.428 62.100 -0.154 0.000 1.135 185 T CB 0.767 69.504 68.868 -0.219 0.000 0.936 185 T HN 0.149 nan 8.240 nan 0.000 0.539 186 T N 1.830 116.336 114.554 -0.080 0.000 2.900 186 T HA 0.406 4.756 4.350 -0.000 0.000 0.303 186 T C -0.088 174.588 174.700 -0.039 0.000 1.142 186 T CA -0.980 61.083 62.100 -0.061 0.000 1.007 186 T CB 1.429 70.269 68.868 -0.047 0.000 1.156 186 T HN 0.660 nan 8.240 nan 0.000 0.490 187 S N 0.943 116.624 115.700 -0.031 0.000 2.596 187 S HA 0.406 4.876 4.470 -0.000 0.000 0.298 187 S C 1.460 176.049 174.600 -0.019 0.000 1.255 187 S CA 0.439 58.628 58.200 -0.019 0.000 1.083 187 S CB -0.145 63.046 63.200 -0.015 0.000 0.837 187 S HN 1.706 nan 8.310 nan 0.000 0.499 188 G N 2.278 111.069 108.800 -0.015 0.000 2.253 188 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.209 188 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.209 188 G C 0.195 175.086 174.900 -0.014 0.000 0.997 188 G CA -0.047 45.043 45.100 -0.016 0.000 0.640 188 G HN 1.740 nan 8.290 nan 0.000 0.496 189 S N 0.404 116.096 115.700 -0.012 0.000 2.617 189 S HA 0.737 5.207 4.470 -0.000 0.000 0.269 189 S C 0.991 175.597 174.600 0.010 0.000 1.292 189 S CA 0.411 58.608 58.200 -0.005 0.000 1.010 189 S CB 1.875 65.068 63.200 -0.012 0.000 0.944 189 S HN 1.527 nan 8.310 nan 0.000 0.536 190 G N 0.382 109.197 108.800 0.024 0.000 2.543 190 G HA2 0.399 4.359 3.960 -0.000 0.000 0.267 190 G HA3 0.399 4.359 3.960 -0.000 0.000 0.267 190 G C 0.761 175.717 174.900 0.093 0.000 1.406 190 G CA -0.436 44.687 45.100 0.039 0.000 1.048 190 G HN 0.698 nan 8.290 nan 0.000 0.548 191 S N -0.701 115.082 115.700 0.138 0.000 2.399 191 S HA 0.024 4.494 4.470 -0.000 0.000 0.231 191 S C 1.495 176.245 174.600 0.251 0.000 1.022 191 S CA 1.179 59.507 58.200 0.213 0.000 0.983 191 S CB -0.270 63.100 63.200 0.285 0.000 0.803 191 S HN 0.849 nan 8.310 nan 0.000 0.480 192 G N 0.299 109.318 108.800 0.365 0.000 2.940 192 G HA2 0.628 4.588 3.960 -0.000 0.000 0.164 192 G HA3 0.628 4.588 3.960 -0.000 0.000 0.164 192 G C -0.386 174.530 174.900 0.027 0.000 1.326 192 G CA -0.870 44.307 45.100 0.129 0.000 1.020 192 G HN 0.247 nan 8.290 nan 0.000 0.586 193 L N 1.318 122.491 121.223 -0.083 0.000 2.472 193 L HA 0.262 4.601 4.340 -0.000 0.000 0.260 193 L C -1.946 174.909 176.870 -0.026 0.000 1.209 193 L CA -1.361 53.432 54.840 -0.079 0.000 0.817 193 L CB 0.705 42.674 42.059 -0.151 0.000 1.106 193 L HN 0.217 nan 8.230 nan 0.000 0.479 194 P HA -0.023 nan 4.420 nan 0.000 0.270 194 P C 0.426 177.719 177.300 -0.012 0.000 1.223 194 P CA -0.444 62.647 63.100 -0.016 0.000 0.785 194 P CB 0.535 32.221 31.700 -0.023 0.000 0.923 195 L N 3.016 124.238 121.223 -0.003 0.000 1.987 195 L HA -0.272 4.068 4.340 -0.000 0.000 0.230 195 L C 1.778 178.645 176.870 -0.005 0.000 1.089 195 L CA 2.363 57.204 54.840 0.002 0.000 0.802 195 L CB -1.554 40.506 42.059 0.002 0.000 0.905 195 L HN 0.278 nan 8.230 nan 0.000 0.441 196 L N -1.121 120.097 121.223 -0.008 0.000 2.131 196 L HA -0.150 4.189 4.340 -0.000 0.000 0.210 196 L C 2.388 179.246 176.870 -0.019 0.000 1.092 196 L CA 1.265 56.098 54.840 -0.010 0.000 0.759 196 L CB -0.975 41.080 42.059 -0.007 0.000 0.903 196 L HN 0.189 nan 8.230 nan 0.000 0.435 197 V N -1.199 118.698 119.914 -0.028 0.000 2.626 197 V HA -0.255 3.864 4.120 -0.000 0.000 0.252 197 V C 2.417 178.468 176.094 -0.073 0.000 1.067 197 V CA 1.137 63.411 62.300 -0.044 0.000 1.081 197 V CB -0.616 31.173 31.823 -0.057 0.000 0.686 197 V HN 0.518 nan 8.190 nan 0.000 0.468 198 Q N -0.051 119.710 119.800 -0.065 0.000 2.084 198 Q HA -0.250 4.090 4.340 -0.000 0.000 0.202 198 Q C 2.490 178.455 176.000 -0.060 0.000 0.978 198 Q CA 1.934 57.690 55.803 -0.079 0.000 0.844 198 Q CB -0.223 28.493 28.738 -0.037 0.000 0.898 198 Q HN 0.555 nan 8.270 nan 0.000 0.426 199 R N -0.039 120.438 120.500 -0.038 0.000 2.090 199 R HA -0.095 4.245 4.340 -0.000 0.000 0.228 199 R C 2.173 178.447 176.300 -0.043 0.000 1.110 199 R CA 1.584 57.656 56.100 -0.047 0.000 0.973 199 R CB -0.110 30.166 30.300 -0.040 0.000 0.869 199 R HN 0.138 nan 8.270 nan 0.000 0.440 200 T N 1.222 115.762 114.554 -0.022 0.000 2.635 200 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 200 T C 1.747 176.480 174.700 0.054 0.000 1.040 200 T CA 1.846 63.956 62.100 0.017 0.000 1.156 200 T CB -0.137 68.749 68.868 0.031 0.000 0.863 200 T HN 0.207 nan 8.240 nan 0.000 0.430 201 I N 0.867 121.425 120.570 -0.019 0.000 2.286 201 I HA -0.111 4.058 4.170 -0.000 0.000 0.245 201 I C 2.943 179.067 176.117 0.012 0.000 1.104 201 I CA 0.932 62.186 61.300 -0.077 0.000 1.397 201 I CB -0.567 37.156 38.000 -0.462 0.000 1.072 201 I HN 0.198 nan 8.210 nan 0.000 0.417 202 A N 1.128 123.937 122.820 -0.018 0.000 1.917 202 A HA -0.209 4.110 4.320 -0.000 0.000 0.219 202 A C 2.296 179.843 177.584 -0.062 0.000 1.182 202 A CA 1.513 53.570 52.037 0.033 0.000 0.633 202 A CB -0.474 18.508 19.000 -0.031 0.000 0.819 202 A HN 0.287 nan 8.150 nan 0.000 0.448 203 R N -0.652 119.788 120.500 -0.100 0.000 2.189 203 R HA -0.015 4.325 4.340 -0.000 0.000 0.218 203 R C 1.342 177.646 176.300 0.006 0.000 1.074 203 R CA 1.443 57.468 56.100 -0.125 0.000 0.991 203 R CB -1.031 29.203 30.300 -0.109 0.000 0.883 203 R HN 0.526 nan 8.270 nan 0.000 0.457 204 T N 0.854 115.483 114.554 0.124 0.000 3.081 204 T HA 0.242 4.592 4.350 -0.000 0.000 0.250 204 T C 1.022 175.870 174.700 0.247 0.000 1.100 204 T CA -0.032 62.179 62.100 0.185 0.000 1.038 204 T CB 0.155 69.196 68.868 0.289 0.000 0.962 204 T HN 0.033 nan 8.240 nan 0.000 0.516 205 I N 2.293 123.047 120.570 0.307 0.000 2.588 205 I HA 0.099 4.269 4.170 -0.000 0.000 0.283 205 I C -0.177 176.083 176.117 0.239 0.000 1.119 205 I CA -0.287 61.211 61.300 0.330 0.000 1.419 205 I CB 0.933 39.174 38.000 0.401 0.000 1.394 205 I HN -0.120 nan 8.210 nan 0.000 0.562 206 V N 7.738 127.752 119.914 0.166 0.000 2.333 206 V HA 0.255 4.375 4.120 -0.000 0.000 0.274 206 V C 0.366 176.521 176.094 0.100 0.000 1.028 206 V CA -0.630 61.737 62.300 0.112 0.000 0.851 206 V CB 0.844 32.705 31.823 0.063 0.000 1.000 206 V HN 0.464 nan 8.190 nan 0.000 0.456 207 L N 4.669 125.946 121.223 0.090 0.000 2.453 207 L HA 0.167 4.507 4.340 -0.000 0.000 0.272 207 L C 1.166 178.121 176.870 0.142 0.000 1.182 207 L CA 0.109 54.994 54.840 0.074 0.000 0.858 207 L CB 0.630 42.626 42.059 -0.105 0.000 1.120 207 L HN 0.696 nan 8.230 nan 0.000 0.474 208 Q N 2.065 121.985 119.800 0.201 0.000 2.622 208 Q HA 0.224 4.564 4.340 -0.000 0.000 0.208 208 Q C -0.310 175.824 176.000 0.223 0.000 0.911 208 Q CA 0.684 56.581 55.803 0.157 0.000 0.893 208 Q CB 0.643 29.412 28.738 0.051 0.000 1.124 208 Q HN 0.693 nan 8.270 nan 0.000 0.634 209 E N -0.013 120.309 120.200 0.203 0.000 2.366 209 E HA 0.380 4.730 4.350 -0.000 0.000 0.278 209 E C -1.379 175.006 176.600 -0.357 0.000 0.923 209 E CA -0.420 55.981 56.400 0.002 0.000 0.761 209 E CB 2.023 31.693 29.700 -0.050 0.000 1.231 209 E HN -0.062 nan 8.360 nan 0.000 0.443 210 S N 1.567 116.712 115.700 -0.925 0.000 2.531 210 S HA 0.194 4.664 4.470 -0.000 0.000 0.279 210 S C 0.598 174.855 174.600 -0.571 0.000 1.305 210 S CA -0.188 57.199 58.200 -1.354 0.000 1.058 210 S CB 0.149 62.632 63.200 -1.194 0.000 0.899 210 S HN 0.600 nan 8.310 nan 0.000 0.493 211 I N 3.771 124.086 120.570 -0.425 0.000 2.729 211 I HA 0.331 4.500 4.170 -0.000 0.000 0.256 211 I C 1.302 177.339 176.117 -0.133 0.000 1.115 211 I CA 0.164 61.365 61.300 -0.165 0.000 1.446 211 I CB 0.054 38.041 38.000 -0.022 0.000 1.176 211 I HN 0.703 nan 8.210 nan 0.000 0.446 212 G N 0.871 109.579 108.800 -0.153 0.000 2.733 212 G HA2 0.476 4.436 3.960 -0.000 0.000 0.297 212 G HA3 0.476 4.436 3.960 -0.000 0.000 0.297 212 G C -1.064 173.779 174.900 -0.097 0.000 1.422 212 G CA -0.510 44.536 45.100 -0.090 0.000 0.942 212 G HN -0.052 nan 8.290 nan 0.000 0.510 213 K N 1.644 122.006 120.400 -0.064 0.000 2.533 213 K HA 0.395 4.714 4.320 -0.000 0.000 0.207 213 K C 0.818 177.405 176.600 -0.021 0.000 1.052 213 K CA -0.559 55.704 56.287 -0.040 0.000 1.030 213 K CB 1.578 34.056 32.500 -0.037 0.000 1.522 213 K HN 0.586 nan 8.250 nan 0.000 0.543 214 G N 0.707 109.501 108.800 -0.009 0.000 2.611 214 G HA2 -0.027 3.932 3.960 -0.000 0.000 0.273 214 G HA3 -0.027 3.932 3.960 -0.000 0.000 0.273 214 G C 0.715 175.600 174.900 -0.025 0.000 1.305 214 G CA -0.459 44.647 45.100 0.009 0.000 1.010 214 G HN 0.505 nan 8.290 nan 0.000 0.509 215 R N -1.003 119.462 120.500 -0.058 0.000 2.120 215 R HA -0.067 4.273 4.340 -0.000 0.000 0.234 215 R C 0.301 176.307 176.300 -0.490 0.000 1.123 215 R CA 1.057 56.965 56.100 -0.319 0.000 0.975 215 R CB -0.172 29.826 30.300 -0.503 0.000 0.866 215 R HN 0.409 nan 8.270 nan 0.000 0.446 216 F N 0.964 120.914 119.950 0.000 0.000 2.461 216 F HA 0.399 4.926 4.527 -0.001 0.000 0.321 216 F C 0.929 176.638 175.800 -0.151 0.000 1.203 216 F CA -0.237 57.758 58.000 -0.008 0.000 1.238 216 F CB 0.617 39.640 39.000 0.038 0.000 1.528 216 F HN 0.149 nan 8.300 nan 0.000 0.554 217 G N 0.805 109.621 108.800 0.027 0.000 2.814 217 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.677 217 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.677 217 G C -0.558 174.339 174.900 -0.004 0.000 1.429 217 G CA -1.077 44.031 45.100 0.014 0.000 0.868 217 G HN 0.403 nan 8.290 nan 0.000 0.553 218 E N -1.338 118.909 120.200 0.077 0.000 2.349 218 E HA 0.498 4.848 4.350 -0.000 0.000 0.265 218 E C -0.096 176.567 176.600 0.105 0.000 1.064 218 E CA -0.640 55.815 56.400 0.093 0.000 0.886 218 E CB 1.826 31.683 29.700 0.263 0.000 1.036 218 E HN 0.426 nan 8.360 nan 0.000 0.413 219 V N 2.608 122.523 119.914 0.002 0.000 2.409 219 V HA 0.288 4.408 4.120 -0.000 0.000 0.291 219 V C -1.096 174.971 176.094 -0.046 0.000 1.020 219 V CA -0.754 61.570 62.300 0.041 0.000 0.848 219 V CB 0.556 32.392 31.823 0.020 0.000 0.990 219 V HN 0.589 nan 8.190 nan 0.000 0.430 220 W N 3.059 124.308 121.300 -0.085 0.000 2.689 220 W HA 0.672 5.332 4.660 0.000 0.000 0.340 220 W C 0.235 176.704 176.519 -0.082 0.000 1.060 220 W CA -0.885 56.408 57.345 -0.086 0.000 1.218 220 W CB 1.342 30.714 29.460 -0.146 0.000 1.410 220 W HN 0.423 nan 8.180 nan 0.000 0.528 221 R N 1.649 122.211 120.500 0.103 0.000 2.265 221 R HA 0.679 5.019 4.340 -0.000 0.000 0.314 221 R C 0.009 176.297 176.300 -0.021 0.000 1.053 221 R CA -0.098 55.949 56.100 -0.088 0.000 0.931 221 R CB 0.277 30.427 30.300 -0.251 0.000 1.024 221 R HN 0.707 nan 8.270 nan 0.000 0.457 222 G N 2.872 111.635 108.800 -0.060 0.000 2.605 222 G HA2 0.422 4.382 3.960 -0.000 0.000 0.296 222 G HA3 0.422 4.382 3.960 -0.000 0.000 0.296 222 G C -1.423 173.478 174.900 0.001 0.000 1.304 222 G CA -0.776 44.328 45.100 0.007 0.000 0.941 222 G HN 0.496 nan 8.290 nan 0.000 0.475 223 K N -0.529 119.904 120.400 0.055 0.000 2.318 223 K HA 0.419 4.739 4.320 -0.000 0.000 0.249 223 K C -1.900 174.806 176.600 0.177 0.000 0.942 223 K CA -0.689 55.644 56.287 0.076 0.000 0.808 223 K CB 3.036 35.550 32.500 0.024 0.000 1.189 223 K HN 0.493 nan 8.250 nan 0.000 0.428 224 W N 3.634 124.933 121.300 -0.001 0.000 2.499 224 W HA 0.283 4.943 4.660 -0.001 0.000 0.320 224 W C -0.469 176.050 176.519 0.001 0.000 1.010 224 W CA -0.491 56.859 57.345 0.008 0.000 1.267 224 W CB 0.753 30.219 29.460 0.009 0.000 1.316 224 W HN 0.670 nan 8.180 nan 0.000 0.431 225 R N 4.850 124.987 120.500 -0.605 0.000 3.322 225 R HA -0.232 4.108 4.340 -0.000 0.000 0.253 225 R C 1.166 177.311 176.300 -0.258 0.000 0.987 225 R CA 1.352 57.096 56.100 -0.593 0.000 0.666 225 R CB -1.592 28.057 30.300 -1.085 0.000 1.072 225 R HN 1.355 nan 8.270 nan 0.000 0.447 226 G N -0.304 108.419 108.800 -0.128 0.000 2.458 226 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.237 226 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.237 226 G C 0.073 174.976 174.900 0.006 0.000 1.113 226 G CA 0.478 45.547 45.100 -0.052 0.000 0.655 226 G HN 0.540 nan 8.290 nan 0.000 0.513 227 E N 1.847 122.084 120.200 0.062 0.000 2.376 227 E HA 0.339 4.689 4.350 -0.000 0.000 0.266 227 E C 0.187 176.842 176.600 0.092 0.000 1.009 227 E CA -0.166 56.299 56.400 0.109 0.000 0.902 227 E CB 0.204 30.027 29.700 0.206 0.000 0.972 227 E HN 0.549 nan 8.360 nan 0.000 0.439 228 E N 2.020 122.242 120.200 0.037 0.000 2.360 228 E HA 0.219 4.569 4.350 -0.000 0.000 0.269 228 E C -0.738 175.864 176.600 0.003 0.000 1.022 228 E CA -0.211 56.163 56.400 -0.043 0.000 0.887 228 E CB 1.801 31.427 29.700 -0.124 0.000 0.990 228 E HN 0.160 nan 8.360 nan 0.000 0.426 229 V N 1.219 121.112 119.914 -0.035 0.000 3.181 229 V HA 0.721 4.841 4.120 -0.000 0.000 0.308 229 V C -1.549 174.558 176.094 0.023 0.000 1.214 229 V CA -0.597 61.717 62.300 0.023 0.000 1.053 229 V CB 2.250 34.096 31.823 0.039 0.000 1.069 229 V HN 0.746 nan 8.190 nan 0.000 0.441 230 A N 2.670 125.536 122.820 0.076 0.000 2.318 230 A HA 0.839 5.158 4.320 -0.000 0.000 0.324 230 A C -1.310 176.305 177.584 0.052 0.000 1.170 230 A CA -0.474 51.632 52.037 0.115 0.000 0.810 230 A CB 1.593 20.706 19.000 0.189 0.000 1.198 230 A HN 0.951 nan 8.150 nan 0.000 0.484 231 V N 3.074 123.000 119.914 0.020 0.000 2.376 231 V HA 0.351 4.471 4.120 -0.000 0.000 0.287 231 V C 0.034 176.101 176.094 -0.046 0.000 1.015 231 V CA -0.634 61.606 62.300 -0.100 0.000 0.834 231 V CB 1.382 32.943 31.823 -0.436 0.000 1.001 231 V HN 0.896 nan 8.190 nan 0.000 0.428 232 K N 5.386 125.819 120.400 0.054 0.000 2.234 232 K HA 0.607 4.927 4.320 -0.000 0.000 0.277 232 K C -0.942 175.722 176.600 0.107 0.000 1.038 232 K CA -0.522 55.809 56.287 0.072 0.000 0.888 232 K CB 0.932 33.488 32.500 0.093 0.000 1.091 232 K HN 0.641 nan 8.250 nan 0.000 0.467 233 I N 5.782 126.367 120.570 0.024 0.000 2.328 233 I HA 0.211 4.381 4.170 -0.000 0.000 0.287 233 I C -0.522 175.704 176.117 0.182 0.000 1.012 233 I CA -0.793 60.560 61.300 0.089 0.000 1.195 233 I CB 0.458 38.436 38.000 -0.036 0.000 1.350 233 I HN 0.430 nan 8.210 nan 0.000 0.464 234 F N 3.657 123.705 119.950 0.164 0.000 2.382 234 F HA 0.292 4.819 4.527 -0.000 0.000 0.331 234 F C 1.143 177.024 175.800 0.135 0.000 1.121 234 F CA -0.308 57.807 58.000 0.191 0.000 1.183 234 F CB 1.122 40.269 39.000 0.246 0.000 1.207 234 F HN 0.407 nan 8.300 nan 0.000 0.555 235 S N -0.026 115.873 115.700 0.331 0.000 2.646 235 S HA 0.255 4.725 4.470 -0.000 0.000 0.276 235 S C 0.997 175.728 174.600 0.219 0.000 1.222 235 S CA -0.561 57.778 58.200 0.230 0.000 1.014 235 S CB 1.399 64.705 63.200 0.176 0.000 0.991 235 S HN 0.586 nan 8.310 nan 0.000 0.533 236 S N 1.354 117.148 115.700 0.157 0.000 2.406 236 S HA -0.270 4.200 4.470 -0.000 0.000 0.242 236 S C 1.942 176.636 174.600 0.156 0.000 1.079 236 S CA 1.948 60.224 58.200 0.126 0.000 1.133 236 S CB -0.537 62.726 63.200 0.105 0.000 1.005 236 S HN 0.708 nan 8.310 nan 0.000 0.443 237 R N 0.686 121.288 120.500 0.171 0.000 2.159 237 R HA -0.102 4.238 4.340 -0.000 0.000 0.237 237 R C 1.051 177.521 176.300 0.284 0.000 1.131 237 R CA 1.332 57.550 56.100 0.197 0.000 0.982 237 R CB -0.190 30.202 30.300 0.154 0.000 0.868 237 R HN 0.462 nan 8.270 nan 0.000 0.453 238 E N 0.031 120.449 120.200 0.364 0.000 2.451 238 E HA -0.027 4.322 4.350 -0.000 0.000 0.194 238 E C 0.942 177.763 176.600 0.368 0.000 1.027 238 E CA -0.127 56.558 56.400 0.474 0.000 0.914 238 E CB 0.236 30.414 29.700 0.796 0.000 1.054 238 E HN 0.121 nan 8.360 nan 0.000 0.461 239 E N 1.791 122.154 120.200 0.271 0.000 2.147 239 E HA -0.269 4.081 4.350 -0.000 0.000 0.199 239 E C 1.299 178.090 176.600 0.318 0.000 1.005 239 E CA 1.157 57.702 56.400 0.242 0.000 0.810 239 E CB 0.185 29.974 29.700 0.149 0.000 0.736 239 E HN 0.134 nan 8.360 nan 0.000 0.460 240 R N -0.051 120.586 120.500 0.229 0.000 2.115 240 R HA 0.038 4.378 4.340 -0.000 0.000 0.226 240 R C 2.523 178.925 176.300 0.170 0.000 1.100 240 R CA 0.901 57.108 56.100 0.178 0.000 0.980 240 R CB -0.561 29.793 30.300 0.090 0.000 0.875 240 R HN 0.109 nan 8.270 nan 0.000 0.445 241 S N -0.088 115.713 115.700 0.169 0.000 2.377 241 S HA -0.117 4.352 4.470 -0.000 0.000 0.223 241 S C 1.437 175.986 174.600 -0.085 0.000 1.030 241 S CA 0.699 58.950 58.200 0.086 0.000 0.970 241 S CB -0.281 63.033 63.200 0.191 0.000 0.830 241 S HN 0.490 nan 8.310 nan 0.000 0.473 242 W N 1.913 122.898 121.300 -0.526 0.000 2.317 242 W HA -0.219 4.440 4.660 -0.001 0.000 0.318 242 W C 1.816 178.142 176.519 -0.321 0.000 1.227 242 W CA 1.359 58.153 57.345 -0.920 0.000 1.269 242 W CB -0.760 28.213 29.460 -0.812 0.000 1.155 242 W HN 0.267 nan 8.180 nan 0.000 0.484 243 F N 1.333 121.177 119.950 -0.176 0.000 2.095 243 F HA -0.208 4.318 4.527 -0.001 0.000 0.298 243 F C 2.696 178.285 175.800 -0.351 0.000 1.104 243 F CA 2.447 60.248 58.000 -0.331 0.000 1.232 243 F CB -0.626 38.369 39.000 -0.008 0.000 0.987 243 F HN -0.259 nan 8.300 nan 0.000 0.475 244 R N 0.875 121.344 120.500 -0.051 0.000 2.066 244 R HA -0.182 4.158 4.340 -0.000 0.000 0.232 244 R C 2.262 178.391 176.300 -0.284 0.000 1.131 244 R CA 1.921 57.947 56.100 -0.123 0.000 0.955 244 R CB -0.926 29.345 30.300 -0.047 0.000 0.851 244 R HN 0.502 nan 8.270 nan 0.000 0.432 245 E N -0.262 119.775 120.200 -0.271 0.000 2.058 245 E HA -0.183 4.166 4.350 -0.000 0.000 0.194 245 E C 1.763 178.167 176.600 -0.327 0.000 0.997 245 E CA 1.667 57.919 56.400 -0.247 0.000 0.801 245 E CB -0.151 29.506 29.700 -0.071 0.000 0.746 245 E HN 0.349 nan 8.360 nan 0.000 0.450 246 A N 0.952 123.470 122.820 -0.504 0.000 1.902 246 A HA -0.263 4.056 4.320 -0.000 0.000 0.217 246 A C 2.119 179.330 177.584 -0.623 0.000 1.181 246 A CA 1.803 53.466 52.037 -0.624 0.000 0.623 246 A CB -0.730 17.748 19.000 -0.870 0.000 0.818 246 A HN 0.523 nan 8.150 nan 0.000 0.443 247 E N -0.245 119.553 120.200 -0.669 0.000 2.118 247 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 247 E C 1.841 178.215 176.600 -0.376 0.000 0.992 247 E CA 1.331 57.402 56.400 -0.548 0.000 0.804 247 E CB -0.217 29.161 29.700 -0.537 0.000 0.741 247 E HN 0.670 nan 8.360 nan 0.000 0.458 248 I N -0.115 120.230 120.570 -0.375 0.000 2.233 248 I HA -0.236 3.934 4.170 -0.000 0.000 0.243 248 I C 1.806 177.706 176.117 -0.361 0.000 1.093 248 I CA 0.843 61.934 61.300 -0.348 0.000 1.380 248 I CB -0.213 37.558 38.000 -0.382 0.000 1.067 248 I HN 0.194 nan 8.210 nan 0.000 0.413 249 Y N 0.576 120.599 120.300 -0.462 0.000 2.333 249 Y HA -0.280 4.270 4.550 -0.001 0.000 0.290 249 Y C 2.629 178.257 175.900 -0.454 0.000 1.144 249 Y CA 1.355 59.133 58.100 -0.537 0.000 1.228 249 Y CB -0.394 37.403 38.460 -1.106 0.000 0.985 249 Y HN 0.228 nan 8.280 nan 0.000 0.542 250 Q N -0.109 119.511 119.800 -0.300 0.000 2.163 250 Q HA -0.083 4.256 4.340 -0.000 0.000 0.198 250 Q C 2.086 178.010 176.000 -0.126 0.000 0.954 250 Q CA 1.978 57.663 55.803 -0.195 0.000 0.851 250 Q CB -0.292 28.307 28.738 -0.231 0.000 0.928 250 Q HN 0.439 nan 8.270 nan 0.000 0.459 251 T N -3.375 111.089 114.554 -0.149 0.000 3.065 251 T HA 0.279 4.628 4.350 -0.000 0.000 0.252 251 T C 0.206 174.851 174.700 -0.092 0.000 1.099 251 T CA -0.046 61.987 62.100 -0.110 0.000 1.063 251 T CB 0.331 69.127 68.868 -0.119 0.000 0.948 251 T HN -0.043 nan 8.240 nan 0.000 0.506 252 V N 2.508 122.363 119.914 -0.098 0.000 2.444 252 V HA 0.507 4.627 4.120 -0.000 0.000 0.294 252 V C -0.324 175.761 176.094 -0.015 0.000 1.022 252 V CA -1.123 61.134 62.300 -0.071 0.000 0.850 252 V CB 1.463 33.222 31.823 -0.106 0.000 0.992 252 V HN 0.379 nan 8.190 nan 0.000 0.426 253 M N 6.811 126.421 119.600 0.018 0.000 2.522 253 M HA 0.301 4.781 4.480 -0.000 0.000 0.333 253 M C -0.835 175.546 176.300 0.135 0.000 1.632 253 M CA 0.598 55.944 55.300 0.076 0.000 1.293 253 M CB -0.611 32.032 32.600 0.072 0.000 1.857 253 M HN 0.506 nan 8.290 nan 0.000 0.456 254 L N 6.638 127.972 121.223 0.186 0.000 2.445 254 L HA 0.455 4.794 4.340 -0.000 0.000 0.252 254 L C -0.352 176.691 176.870 0.288 0.000 1.105 254 L CA -0.220 54.778 54.840 0.264 0.000 0.943 254 L CB 0.281 42.492 42.059 0.254 0.000 1.277 254 L HN 0.600 nan 8.230 nan 0.000 0.465 255 R N 1.163 121.809 120.500 0.244 0.000 2.412 255 R HA 0.505 4.845 4.340 -0.000 0.000 0.304 255 R C -1.171 175.206 176.300 0.128 0.000 1.066 255 R CA -0.769 55.438 56.100 0.178 0.000 0.923 255 R CB 1.760 32.144 30.300 0.140 0.000 1.156 255 R HN 0.381 nan 8.270 nan 0.000 0.513 256 H N 0.452 119.520 119.070 -0.003 0.000 2.996 256 H HA 0.054 4.609 4.556 -0.001 0.000 0.368 256 H C 0.704 176.002 175.328 -0.050 0.000 1.185 256 H CA -0.622 55.348 56.048 -0.129 0.000 1.160 256 H CB 1.650 31.217 29.762 -0.325 0.000 1.820 256 H HN 0.548 nan 8.280 nan 0.000 0.547 257 E N 2.284 122.327 120.200 -0.262 0.000 2.409 257 E HA -0.150 4.199 4.350 -0.000 0.000 0.198 257 E C -0.308 176.341 176.600 0.081 0.000 1.024 257 E CA 1.175 57.532 56.400 -0.071 0.000 0.861 257 E CB -0.098 29.515 29.700 -0.145 0.000 0.788 257 E HN 0.650 nan 8.360 nan 0.000 0.521 258 N N 0.303 119.194 118.700 0.318 0.000 2.275 258 N HA 0.304 5.044 4.740 -0.000 0.000 0.236 258 N C -0.661 174.926 175.510 0.128 0.000 1.154 258 N CA -0.138 53.024 53.050 0.187 0.000 0.866 258 N CB 0.819 39.413 38.487 0.178 0.000 1.093 258 N HN 0.069 nan 8.380 nan 0.000 0.515 259 I N 1.303 121.977 120.570 0.173 0.000 2.478 259 I HA 0.181 4.351 4.170 -0.000 0.000 0.287 259 I C -0.667 175.583 176.117 0.223 0.000 1.042 259 I CA -1.194 60.218 61.300 0.187 0.000 1.067 259 I CB 2.044 40.178 38.000 0.223 0.000 1.233 259 I HN -0.049 nan 8.210 nan 0.000 0.431 260 L N 6.072 127.435 121.223 0.233 0.000 2.706 260 L HA 0.071 4.411 4.340 -0.000 0.000 0.282 260 L C 0.850 177.859 176.870 0.232 0.000 1.219 260 L CA 0.632 55.623 54.840 0.252 0.000 0.935 260 L CB 0.096 42.318 42.059 0.272 0.000 1.204 260 L HN 0.723 nan 8.230 nan 0.000 0.491 261 G N 5.491 114.396 108.800 0.175 0.000 2.356 261 G HA2 0.172 4.132 3.960 -0.000 0.000 0.273 261 G HA3 0.172 4.132 3.960 -0.000 0.000 0.273 261 G C -0.618 174.263 174.900 -0.031 0.000 1.213 261 G CA -0.460 44.690 45.100 0.085 0.000 0.955 261 G HN 0.648 nan 8.290 nan 0.000 0.454 262 F N 3.444 123.180 119.950 -0.357 0.000 2.396 262 F HA 0.555 5.082 4.527 -0.001 0.000 0.343 262 F C 0.766 176.407 175.800 -0.265 0.000 1.104 262 F CA -1.018 56.662 58.000 -0.533 0.000 1.161 262 F CB 0.955 39.277 39.000 -1.130 0.000 1.146 262 F HN 0.318 nan 8.300 nan 0.000 0.522 263 I N 3.201 123.101 120.570 -1.117 0.000 3.345 263 I HA 0.455 4.625 4.170 -0.000 0.000 0.258 263 I C 0.286 175.726 176.117 -1.129 0.000 1.134 263 I CA 0.097 60.887 61.300 -0.849 0.000 1.457 263 I CB 0.139 37.845 38.000 -0.491 0.000 1.425 263 I HN 0.645 nan 8.210 nan 0.000 0.461 264 A N 0.555 122.659 122.820 -1.193 0.000 2.608 264 A HA 0.841 5.161 4.320 -0.000 0.000 0.292 264 A C -1.669 175.785 177.584 -0.217 0.000 1.066 264 A CA -0.257 51.394 52.037 -0.644 0.000 0.676 264 A CB 1.144 19.972 19.000 -0.285 0.000 1.277 264 A HN 0.163 nan 8.150 nan 0.000 0.413 265 A N 0.555 123.453 122.820 0.129 0.000 2.365 265 A HA 0.835 5.155 4.320 -0.000 0.000 0.318 265 A C -1.173 176.608 177.584 0.329 0.000 1.091 265 A CA -0.293 51.929 52.037 0.309 0.000 0.763 265 A CB 1.452 20.547 19.000 0.159 0.000 1.248 265 A HN 0.940 nan 8.150 nan 0.000 0.442 266 D N 0.293 120.988 120.400 0.492 0.000 2.859 266 D HA 0.329 4.969 4.640 -0.000 0.000 0.223 266 D C -1.377 175.044 176.300 0.202 0.000 1.218 266 D CA -0.294 53.870 54.000 0.274 0.000 0.850 266 D CB 1.494 42.308 40.800 0.023 0.000 1.656 266 D HN 0.352 nan 8.370 nan 0.000 0.484 267 N N 2.865 121.593 118.700 0.047 0.000 2.707 267 N HA 0.165 4.905 4.740 -0.000 0.000 0.235 267 N C -1.264 174.108 175.510 -0.229 0.000 1.028 267 N CA -0.350 52.600 53.050 -0.167 0.000 0.906 267 N CB 0.639 39.085 38.487 -0.067 0.000 1.131 267 N HN 0.307 nan 8.380 nan 0.000 0.509 268 K N 3.060 123.248 120.400 -0.354 0.000 2.290 268 K HA 0.107 4.427 4.320 -0.000 0.000 0.250 268 K C -0.772 175.584 176.600 -0.406 0.000 1.092 268 K CA -0.669 55.378 56.287 -0.399 0.000 1.006 268 K CB 0.072 32.223 32.500 -0.581 0.000 1.549 268 K HN 0.428 nan 8.250 nan 0.000 0.436 269 D N 3.276 123.498 120.400 -0.298 0.000 2.347 269 D HA 0.095 4.734 4.640 -0.000 0.000 0.235 269 D C -0.726 175.443 176.300 -0.218 0.000 1.149 269 D CA -0.432 53.404 54.000 -0.273 0.000 0.850 269 D CB 0.690 41.385 40.800 -0.174 0.000 1.061 269 D HN 0.255 nan 8.370 nan 0.000 0.487 270 N N 1.353 119.897 118.700 -0.259 0.000 2.515 270 N HA 0.199 4.939 4.740 -0.000 0.000 0.279 270 N C 1.482 176.999 175.510 0.011 0.000 1.164 270 N CA -0.450 52.540 53.050 -0.101 0.000 0.982 270 N CB 1.486 39.948 38.487 -0.041 0.000 1.170 270 N HN 0.661 nan 8.380 nan 0.000 0.474 271 G N -0.244 108.580 108.800 0.039 0.000 2.601 271 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.214 271 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.214 271 G C 1.241 176.204 174.900 0.104 0.000 1.132 271 G CA 1.479 46.611 45.100 0.054 0.000 0.761 271 G HN 0.679 nan 8.290 nan 0.000 0.550 272 T N -3.372 111.300 114.554 0.197 0.000 3.045 272 T HA 0.249 4.599 4.350 -0.000 0.000 0.239 272 T C 0.534 175.482 174.700 0.414 0.000 1.008 272 T CA 0.529 62.794 62.100 0.275 0.000 1.143 272 T CB 0.062 69.117 68.868 0.311 0.000 0.894 272 T HN 0.799 nan 8.240 nan 0.000 0.451 273 W N 0.969 122.265 121.300 -0.008 0.000 3.827 273 W HA 0.601 5.261 4.660 -0.000 0.000 0.307 273 W C -1.521 174.990 176.519 -0.013 0.000 1.204 273 W CA -1.107 56.236 57.345 -0.004 0.000 1.250 273 W CB 0.394 29.859 29.460 0.009 0.000 1.281 273 W HN -0.130 nan 8.180 nan 0.000 0.494 274 T N 3.806 118.254 114.554 -0.176 0.000 2.932 274 T HA 0.092 4.442 4.350 -0.000 0.000 0.312 274 T C -0.584 173.831 174.700 -0.475 0.000 1.071 274 T CA 0.345 62.252 62.100 -0.322 0.000 1.128 274 T CB 1.099 69.862 68.868 -0.174 0.000 0.984 274 T HN 0.538 nan 8.240 nan 0.000 0.549 275 Q N 2.031 121.547 119.800 -0.474 0.000 2.295 275 Q HA 0.387 4.727 4.340 -0.000 0.000 0.259 275 Q C -1.496 174.384 176.000 -0.200 0.000 0.966 275 Q CA -0.462 55.143 55.803 -0.329 0.000 0.763 275 Q CB 0.810 29.280 28.738 -0.446 0.000 1.283 275 Q HN 0.585 nan 8.270 nan 0.000 0.445 276 L N 3.817 124.936 121.223 -0.174 0.000 2.260 276 L HA 0.423 4.763 4.340 -0.000 0.000 0.289 276 L C -0.810 176.162 176.870 0.169 0.000 1.057 276 L CA -0.421 54.145 54.840 -0.458 0.000 0.811 276 L CB 0.304 41.736 42.059 -1.044 0.000 1.184 276 L HN 0.494 nan 8.230 nan 0.000 0.429 277 W N 4.588 125.903 121.300 0.025 0.000 2.551 277 W HA 0.583 5.243 4.660 0.001 0.000 0.330 277 W C -0.697 176.171 176.519 0.580 0.000 1.063 277 W CA -0.688 56.838 57.345 0.301 0.000 1.222 277 W CB 1.458 31.008 29.460 0.149 0.000 1.349 277 W HN 0.133 nan 8.180 nan 0.000 0.536 278 L N 3.560 125.172 121.223 0.649 0.000 2.446 278 L HA 0.557 4.897 4.340 -0.000 0.000 0.268 278 L C -1.159 175.880 176.870 0.282 0.000 0.975 278 L CA -0.605 54.544 54.840 0.516 0.000 0.848 278 L CB 1.382 43.828 42.059 0.644 0.000 1.225 278 L HN 0.111 nan 8.230 nan 0.000 0.410 279 V N 3.715 123.710 119.914 0.134 0.000 2.427 279 V HA 0.883 5.002 4.120 -0.000 0.000 0.286 279 V C 0.116 176.132 176.094 -0.130 0.000 1.034 279 V CA -0.072 62.228 62.300 -0.000 0.000 0.893 279 V CB 1.415 33.218 31.823 -0.034 0.000 0.982 279 V HN 0.905 nan 8.190 nan 0.000 0.452 280 S N 2.217 117.885 115.700 -0.054 0.000 2.705 280 S HA 0.533 5.003 4.470 -0.000 0.000 0.280 280 S C -1.133 173.448 174.600 -0.031 0.000 1.174 280 S CA -1.081 57.079 58.200 -0.066 0.000 0.823 280 S CB 1.659 64.880 63.200 0.036 0.000 1.162 280 S HN 0.522 nan 8.310 nan 0.000 0.487 281 D N 0.610 120.990 120.400 -0.035 0.000 2.378 281 D HA 0.212 4.852 4.640 -0.000 0.000 0.238 281 D C -0.834 175.393 176.300 -0.123 0.000 1.180 281 D CA 0.543 54.487 54.000 -0.094 0.000 0.895 281 D CB 0.085 40.802 40.800 -0.138 0.000 1.192 281 D HN 0.547 nan 8.370 nan 0.000 0.438 282 Y N 1.124 121.219 120.300 -0.341 0.000 2.360 282 Y HA 0.253 4.803 4.550 -0.000 0.000 0.337 282 Y C -0.639 174.968 175.900 -0.489 0.000 1.039 282 Y CA -0.508 57.429 58.100 -0.271 0.000 1.109 282 Y CB 0.973 39.362 38.460 -0.119 0.000 1.201 282 Y HN 0.284 nan 8.280 nan 0.000 0.458 283 H N 5.785 124.440 119.070 -0.692 0.000 3.092 283 H HA 0.140 4.696 4.556 -0.000 0.000 0.308 283 H C 0.613 175.480 175.328 -0.768 0.000 1.047 283 H CA -0.313 55.410 56.048 -0.543 0.000 1.466 283 H CB 1.608 31.248 29.762 -0.203 0.000 1.597 283 H HN 0.962 nan 8.280 nan 0.000 0.512 284 E N 2.014 121.740 120.200 -0.790 0.000 2.114 284 E HA -0.243 4.107 4.350 -0.000 0.000 0.199 284 E C 1.032 177.559 176.600 -0.122 0.000 1.008 284 E CA 1.272 57.394 56.400 -0.464 0.000 0.810 284 E CB 0.257 29.849 29.700 -0.180 0.000 0.739 284 E HN 0.539 nan 8.360 nan 0.000 0.456 285 H N -0.491 118.571 119.070 -0.014 0.000 2.422 285 H HA -0.028 4.528 4.556 -0.000 0.000 0.298 285 H C 1.451 176.834 175.328 0.091 0.000 1.098 285 H CA 1.277 57.392 56.048 0.112 0.000 1.315 285 H CB -0.304 29.562 29.762 0.175 0.000 1.382 285 H HN 0.395 nan 8.280 nan 0.000 0.523 286 G N -0.304 108.588 108.800 0.152 0.000 2.527 286 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.227 286 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.227 286 G C 0.054 175.025 174.900 0.118 0.000 1.291 286 G CA 0.222 45.392 45.100 0.117 0.000 0.904 286 G HN 0.660 nan 8.290 nan 0.000 0.577 287 S N -0.421 115.356 115.700 0.129 0.000 2.600 287 S HA 0.477 4.946 4.470 -0.000 0.000 0.265 287 S C 1.514 176.197 174.600 0.138 0.000 1.325 287 S CA 0.356 58.632 58.200 0.127 0.000 1.002 287 S CB 1.573 64.872 63.200 0.165 0.000 0.921 287 S HN 1.887 nan 8.310 nan 0.000 0.554 288 L N 1.046 122.334 121.223 0.109 0.000 2.079 288 L HA 0.028 4.367 4.340 -0.000 0.000 0.210 288 L C 1.909 178.867 176.870 0.147 0.000 1.081 288 L CA 1.658 56.560 54.840 0.103 0.000 0.752 288 L CB -1.349 40.766 42.059 0.094 0.000 0.896 288 L HN 0.851 nan 8.230 nan 0.000 0.433 289 F N 0.430 120.387 119.950 0.012 0.000 2.069 289 F HA -0.252 4.275 4.527 -0.000 0.000 0.298 289 F C 2.235 177.912 175.800 -0.206 0.000 1.113 289 F CA 2.154 60.086 58.000 -0.113 0.000 1.214 289 F CB -0.373 38.604 39.000 -0.039 0.000 0.978 289 F HN 0.193 nan 8.300 nan 0.000 0.474 290 D N -0.884 119.555 120.400 0.066 0.000 2.117 290 D HA -0.235 4.404 4.640 -0.000 0.000 0.197 290 D C 2.014 178.224 176.300 -0.150 0.000 0.987 290 D CA 1.525 55.484 54.000 -0.069 0.000 0.829 290 D CB -0.749 40.103 40.800 0.086 0.000 0.961 290 D HN 0.420 nan 8.370 nan 0.000 0.460 291 Y N 1.110 121.323 120.300 -0.145 0.000 2.114 291 Y HA -0.208 4.341 4.550 -0.000 0.000 0.284 291 Y C 2.084 177.895 175.900 -0.148 0.000 1.143 291 Y CA 1.127 59.165 58.100 -0.104 0.000 1.135 291 Y CB -0.210 38.203 38.460 -0.077 0.000 0.980 291 Y HN -0.125 nan 8.280 nan 0.000 0.499 292 L N 0.840 122.040 121.223 -0.038 0.000 2.275 292 L HA -0.199 4.141 4.340 -0.000 0.000 0.215 292 L C 1.964 178.645 176.870 -0.315 0.000 1.119 292 L CA 1.318 56.090 54.840 -0.114 0.000 0.790 292 L CB -1.290 40.775 42.059 0.010 0.000 0.919 292 L HN 0.384 nan 8.230 nan 0.000 0.443 293 N N -0.939 117.413 118.700 -0.581 0.000 2.300 293 N HA -0.116 4.624 4.740 -0.000 0.000 0.179 293 N C 1.940 177.212 175.510 -0.396 0.000 1.016 293 N CA 0.391 53.113 53.050 -0.546 0.000 0.876 293 N CB 0.218 38.266 38.487 -0.731 0.000 0.979 293 N HN 0.181 nan 8.380 nan 0.000 0.432 294 R N 0.163 120.362 120.500 -0.503 0.000 2.080 294 R HA 0.048 4.388 4.340 -0.000 0.000 0.222 294 R C -0.200 175.631 176.300 -0.781 0.000 1.107 294 R CA 0.945 56.625 56.100 -0.700 0.000 0.980 294 R CB -0.042 29.668 30.300 -0.984 0.000 0.879 294 R HN 0.115 nan 8.270 nan 0.000 0.439 295 Y N -0.686 119.351 120.300 -0.439 0.000 2.562 295 Y HA 0.307 4.857 4.550 -0.001 0.000 0.343 295 Y C 0.580 176.282 175.900 -0.330 0.000 1.025 295 Y CA -1.037 56.806 58.100 -0.428 0.000 1.082 295 Y CB 1.534 39.593 38.460 -0.668 0.000 1.264 295 Y HN -0.101 nan 8.280 nan 0.000 0.478 296 T N -1.366 113.117 114.554 -0.119 0.000 2.897 296 T HA 0.746 5.095 4.350 -0.000 0.000 0.278 296 T C -0.737 173.886 174.700 -0.129 0.000 0.981 296 T CA -0.714 61.259 62.100 -0.212 0.000 0.973 296 T CB 1.708 70.302 68.868 -0.457 0.000 1.092 296 T HN 0.570 nan 8.240 nan 0.000 0.543 297 V N -0.810 119.033 119.914 -0.118 0.000 3.130 297 V HA 0.630 4.750 4.120 -0.000 0.000 0.310 297 V C -0.151 175.885 176.094 -0.096 0.000 1.158 297 V CA -0.591 61.661 62.300 -0.080 0.000 1.029 297 V CB 2.394 34.196 31.823 -0.034 0.000 1.057 297 V HN 1.210 nan 8.190 nan 0.000 0.436 298 T N 2.142 116.643 114.554 -0.088 0.000 2.874 298 T HA 0.313 4.663 4.350 -0.000 0.000 0.281 298 T C 1.028 175.666 174.700 -0.102 0.000 0.994 298 T CA 0.114 62.162 62.100 -0.086 0.000 1.015 298 T CB 1.661 70.483 68.868 -0.078 0.000 1.028 298 T HN 0.532 nan 8.240 nan 0.000 0.523 299 V N 1.567 121.421 119.914 -0.100 0.000 2.332 299 V HA -0.153 3.967 4.120 -0.000 0.000 0.248 299 V C 2.514 178.536 176.094 -0.120 0.000 1.055 299 V CA 2.123 64.351 62.300 -0.120 0.000 1.038 299 V CB -0.546 31.216 31.823 -0.101 0.000 0.651 299 V HN 0.919 nan 8.190 nan 0.000 0.450 300 E N 0.078 120.220 120.200 -0.097 0.000 2.077 300 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 300 E C 2.279 178.817 176.600 -0.104 0.000 0.989 300 E CA 1.331 57.675 56.400 -0.093 0.000 0.800 300 E CB -0.445 29.210 29.700 -0.075 0.000 0.746 300 E HN 0.582 nan 8.360 nan 0.000 0.452 301 G N 1.338 110.078 108.800 -0.099 0.000 2.422 301 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 301 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 301 G C 1.546 176.371 174.900 -0.125 0.000 1.146 301 G CA 0.906 45.947 45.100 -0.099 0.000 0.769 301 G HN 0.307 nan 8.290 nan 0.000 0.547 302 M N 0.067 119.580 119.600 -0.145 0.000 2.067 302 M HA 0.008 4.488 4.480 -0.000 0.000 0.260 302 M C 2.487 178.648 176.300 -0.232 0.000 1.069 302 M CA 1.516 56.700 55.300 -0.194 0.000 1.117 302 M CB -0.231 32.234 32.600 -0.226 0.000 1.334 302 M HN 0.234 nan 8.290 nan 0.000 0.407 303 I N 0.322 120.769 120.570 -0.204 0.000 2.226 303 I HA -0.319 3.850 4.170 -0.000 0.000 0.245 303 I C 2.409 178.420 176.117 -0.178 0.000 1.100 303 I CA 1.169 62.348 61.300 -0.202 0.000 1.374 303 I CB -0.629 37.280 38.000 -0.152 0.000 1.057 303 I HN 0.307 nan 8.210 nan 0.000 0.413 304 K N 0.944 121.256 120.400 -0.147 0.000 1.991 304 K HA -0.168 4.152 4.320 -0.000 0.000 0.212 304 K C 2.167 178.678 176.600 -0.148 0.000 1.049 304 K CA 1.465 57.675 56.287 -0.128 0.000 0.932 304 K CB -0.625 31.805 32.500 -0.117 0.000 0.717 304 K HN 0.318 nan 8.250 nan 0.000 0.441 305 L N 0.643 121.762 121.223 -0.174 0.000 1.990 305 L HA -0.244 4.096 4.340 -0.000 0.000 0.213 305 L C 2.715 179.477 176.870 -0.181 0.000 1.072 305 L CA 1.578 56.312 54.840 -0.177 0.000 0.755 305 L CB -0.714 41.239 42.059 -0.176 0.000 0.889 305 L HN 0.217 nan 8.230 nan 0.000 0.432 306 A N -0.409 122.224 122.820 -0.311 0.000 1.898 306 A HA -0.169 4.150 4.320 -0.000 0.000 0.216 306 A C 2.312 179.755 177.584 -0.235 0.000 1.181 306 A CA 1.313 53.034 52.037 -0.527 0.000 0.620 306 A CB -0.684 17.675 19.000 -1.067 0.000 0.819 306 A HN 0.385 nan 8.150 nan 0.000 0.442 307 L N 0.487 121.604 121.223 -0.176 0.000 1.989 307 L HA -0.214 4.126 4.340 -0.000 0.000 0.211 307 L C 2.984 179.846 176.870 -0.013 0.000 1.071 307 L CA 2.248 57.047 54.840 -0.068 0.000 0.749 307 L CB -0.365 41.651 42.059 -0.072 0.000 0.890 307 L HN 0.610 nan 8.230 nan 0.000 0.431 308 S N -2.109 113.571 115.700 -0.034 0.000 2.382 308 S HA -0.183 4.287 4.470 -0.000 0.000 0.228 308 S C 1.788 176.398 174.600 0.016 0.000 1.027 308 S CA 1.565 59.761 58.200 -0.007 0.000 0.991 308 S CB -0.854 62.324 63.200 -0.037 0.000 0.823 308 S HN 0.448 nan 8.310 nan 0.000 0.469 309 T N 2.752 117.324 114.554 0.030 0.000 2.708 309 T HA 0.067 4.416 4.350 -0.000 0.000 0.266 309 T C 2.226 176.972 174.700 0.078 0.000 1.037 309 T CA 1.460 63.603 62.100 0.071 0.000 1.146 309 T CB -0.835 68.135 68.868 0.170 0.000 0.865 309 T HN 0.638 nan 8.240 nan 0.000 0.435 310 A N 1.194 124.101 122.820 0.145 0.000 1.933 310 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 310 A C 2.594 180.192 177.584 0.025 0.000 1.175 310 A CA 1.866 53.966 52.037 0.105 0.000 0.628 310 A CB -0.748 18.363 19.000 0.185 0.000 0.814 310 A HN 0.441 nan 8.150 nan 0.000 0.444 311 S N -0.378 115.341 115.700 0.032 0.000 2.368 311 S HA -0.030 4.440 4.470 -0.000 0.000 0.224 311 S C 2.077 176.632 174.600 -0.075 0.000 1.029 311 S CA 1.028 59.239 58.200 0.019 0.000 0.988 311 S CB -0.616 62.635 63.200 0.085 0.000 0.838 311 S HN 0.756 nan 8.310 nan 0.000 0.462 312 G N 1.788 110.546 108.800 -0.070 0.000 2.433 312 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.216 312 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.216 312 G C 1.389 176.218 174.900 -0.119 0.000 1.186 312 G CA 0.865 45.892 45.100 -0.122 0.000 0.779 312 G HN 0.411 nan 8.290 nan 0.000 0.543 313 L N 1.373 122.517 121.223 -0.132 0.000 2.083 313 L HA 0.179 4.518 4.340 -0.000 0.000 0.209 313 L C 3.017 179.682 176.870 -0.342 0.000 1.083 313 L CA 2.050 56.733 54.840 -0.263 0.000 0.752 313 L CB -0.640 41.245 42.059 -0.290 0.000 0.899 313 L HN 0.236 nan 8.230 nan 0.000 0.433 314 A N -1.866 120.847 122.820 -0.178 0.000 1.969 314 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 314 A C 2.362 179.924 177.584 -0.037 0.000 1.169 314 A CA 1.545 53.530 52.037 -0.088 0.000 0.635 314 A CB -0.971 18.024 19.000 -0.008 0.000 0.810 314 A HN 0.703 nan 8.150 nan 0.000 0.445 315 H N -0.143 118.820 119.070 -0.178 0.000 2.363 315 H HA 0.004 4.560 4.556 -0.001 0.000 0.301 315 H C 1.944 177.227 175.328 -0.075 0.000 1.074 315 H CA 1.556 57.497 56.048 -0.179 0.000 1.354 315 H CB -0.063 29.413 29.762 -0.478 0.000 1.397 315 H HN 0.410 nan 8.280 nan 0.000 0.516 316 L N 0.006 121.188 121.223 -0.068 0.000 1.989 316 L HA -0.244 4.096 4.340 -0.000 0.000 0.211 316 L C 2.451 179.389 176.870 0.113 0.000 1.071 316 L CA 1.613 56.450 54.840 -0.006 0.000 0.749 316 L CB -0.792 41.297 42.059 0.050 0.000 0.890 316 L HN 0.461 nan 8.230 nan 0.000 0.431 317 H N -1.476 117.620 119.070 0.042 0.000 2.543 317 H HA -0.076 4.479 4.556 -0.001 0.000 0.286 317 H C 1.080 176.469 175.328 0.102 0.000 1.037 317 H CA -0.183 55.935 56.048 0.117 0.000 1.250 317 H CB 0.120 29.936 29.762 0.091 0.000 1.373 317 H HN 0.271 nan 8.280 nan 0.000 0.580 318 M N 1.644 121.311 119.600 0.112 0.000 2.233 318 M HA 0.075 4.555 4.480 -0.000 0.000 0.355 318 M C -0.312 175.975 176.300 -0.022 0.000 1.191 318 M CA -0.231 55.093 55.300 0.040 0.000 1.101 318 M CB 1.135 33.725 32.600 -0.017 0.000 1.592 318 M HN 0.048 nan 8.290 nan 0.000 0.461 319 E N 5.124 125.325 120.200 0.001 0.000 2.167 319 E HA 0.370 4.720 4.350 -0.000 0.000 0.284 319 E C -1.494 175.083 176.600 -0.038 0.000 1.016 319 E CA -0.343 56.033 56.400 -0.041 0.000 0.817 319 E CB 0.810 30.481 29.700 -0.048 0.000 1.080 319 E HN 0.658 nan 8.360 nan 0.000 0.397 320 I N 5.311 125.850 120.570 -0.051 0.000 2.355 320 I HA 0.202 4.372 4.170 -0.000 0.000 0.288 320 I C -0.166 175.939 176.117 -0.020 0.000 0.999 320 I CA -0.987 60.299 61.300 -0.023 0.000 1.163 320 I CB 1.630 39.623 38.000 -0.012 0.000 1.316 320 I HN 0.317 nan 8.210 nan 0.000 0.454 321 V N 5.505 125.411 119.914 -0.012 0.000 2.924 321 V HA 0.665 4.785 4.120 -0.000 0.000 0.305 321 V C 0.842 176.934 176.094 -0.003 0.000 1.073 321 V CA 0.402 62.693 62.300 -0.014 0.000 1.098 321 V CB 0.785 32.601 31.823 -0.011 0.000 1.000 321 V HN 1.091 nan 8.190 nan 0.000 0.484 322 G N 3.050 111.845 108.800 -0.008 0.000 2.541 322 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.686 322 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.686 322 G C 0.282 175.181 174.900 -0.000 0.000 1.286 322 G CA -0.153 44.947 45.100 -0.000 0.000 0.894 322 G HN 0.718 nan 8.290 nan 0.000 0.575 323 T N 0.213 114.769 114.554 0.004 0.000 2.652 323 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 323 T C 2.092 176.799 174.700 0.011 0.000 1.039 323 T CA 2.234 64.337 62.100 0.004 0.000 1.153 323 T CB -0.237 68.634 68.868 0.005 0.000 0.863 323 T HN 0.533 nan 8.240 nan 0.000 0.428 324 Q N 0.910 120.725 119.800 0.025 0.000 2.329 324 Q HA 0.221 4.560 4.340 -0.000 0.000 0.208 324 Q C 1.306 177.333 176.000 0.044 0.000 0.934 324 Q CA -0.505 55.323 55.803 0.042 0.000 0.951 324 Q CB -0.059 28.714 28.738 0.058 0.000 1.017 324 Q HN 0.489 nan 8.270 nan 0.000 0.490 325 G N 1.886 110.699 108.800 0.021 0.000 2.466 325 G HA2 0.056 4.016 3.960 -0.000 0.000 0.279 325 G HA3 0.056 4.016 3.960 -0.000 0.000 0.279 325 G C -0.225 174.673 174.900 -0.004 0.000 1.410 325 G CA -0.194 44.910 45.100 0.007 0.000 1.065 325 G HN 0.199 nan 8.290 nan 0.000 0.547 326 K N -0.488 119.892 120.400 -0.034 0.000 2.663 326 K HA 0.151 4.471 4.320 -0.000 0.000 0.267 326 K C -3.226 173.321 176.600 -0.087 0.000 1.004 326 K CA -1.088 55.165 56.287 -0.057 0.000 0.947 326 K CB 2.354 34.819 32.500 -0.057 0.000 1.372 326 K HN 0.371 nan 8.250 nan 0.000 0.411 327 P HA 0.198 nan 4.420 nan 0.000 0.276 327 P C -0.608 176.620 177.300 -0.120 0.000 1.252 327 P CA -0.424 62.593 63.100 -0.139 0.000 0.802 327 P CB 1.094 32.697 31.700 -0.161 0.000 1.035 328 A N 1.811 124.548 122.820 -0.138 0.000 2.407 328 A HA 0.496 4.816 4.320 -0.000 0.000 0.248 328 A C 0.241 177.828 177.584 0.005 0.000 1.082 328 A CA -0.216 51.808 52.037 -0.022 0.000 0.785 328 A CB -0.488 18.544 19.000 0.054 0.000 1.020 328 A HN 0.488 nan 8.150 nan 0.000 0.489 329 I N 0.671 121.386 120.570 0.241 0.000 2.647 329 I HA 0.554 4.724 4.170 -0.000 0.000 0.295 329 I C 0.174 176.547 176.117 0.426 0.000 1.078 329 I CA -0.532 60.935 61.300 0.278 0.000 1.048 329 I CB 2.275 40.322 38.000 0.077 0.000 1.239 329 I HN 0.706 nan 8.210 nan 0.000 0.421 330 A N 3.221 126.226 122.820 0.309 0.000 2.318 330 A HA 0.438 4.758 4.320 -0.000 0.000 0.324 330 A C 0.094 177.753 177.584 0.124 0.000 1.170 330 A CA -0.360 51.760 52.037 0.139 0.000 0.810 330 A CB 0.701 19.613 19.000 -0.147 0.000 1.198 330 A HN 0.923 nan 8.150 nan 0.000 0.484 331 H N 1.578 120.716 119.070 0.113 0.000 2.261 331 H HA -0.005 4.550 4.556 -0.000 0.000 0.301 331 H C 1.032 176.380 175.328 0.034 0.000 1.067 331 H CA 2.643 58.722 56.048 0.053 0.000 1.297 331 H CB 0.048 29.846 29.762 0.060 0.000 1.377 331 H HN 0.797 nan 8.280 nan 0.000 0.492 332 R N -1.472 119.164 120.500 0.227 0.000 3.489 332 R HA -0.171 4.169 4.340 -0.000 0.000 0.489 332 R C -0.604 175.813 176.300 0.194 0.000 0.770 332 R CA 1.089 57.291 56.100 0.170 0.000 1.404 332 R CB -1.898 28.445 30.300 0.072 0.000 2.091 332 R HN 0.491 nan 8.270 nan 0.000 0.456 333 D N 0.499 121.122 120.400 0.371 0.000 3.007 333 D HA 0.251 4.890 4.640 -0.000 0.000 0.363 333 D C -0.414 176.047 176.300 0.268 0.000 1.474 333 D CA -0.198 53.964 54.000 0.271 0.000 0.767 333 D CB 0.350 41.219 40.800 0.116 0.000 1.227 333 D HN 0.091 nan 8.370 nan 0.000 0.471 334 L N 1.730 123.034 121.223 0.134 0.000 2.453 334 L HA 0.247 4.586 4.340 -0.000 0.000 0.272 334 L C -0.086 176.603 176.870 -0.302 0.000 1.182 334 L CA 0.644 55.356 54.840 -0.213 0.000 0.858 334 L CB 0.316 42.281 42.059 -0.156 0.000 1.120 334 L HN 0.202 nan 8.230 nan 0.000 0.474 335 K N 0.016 120.201 120.400 -0.359 0.000 2.736 335 K HA 0.218 4.537 4.320 -0.000 0.000 0.290 335 K C 0.182 176.677 176.600 -0.175 0.000 1.033 335 K CA -0.595 55.290 56.287 -0.670 0.000 0.852 335 K CB 0.637 32.443 32.500 -1.155 0.000 1.494 335 K HN 0.174 nan 8.250 nan 0.000 0.378 336 S N 0.494 116.236 115.700 0.070 0.000 2.380 336 S HA -0.225 4.245 4.470 -0.000 0.000 0.229 336 S C 1.127 175.831 174.600 0.173 0.000 1.043 336 S CA 1.831 60.183 58.200 0.253 0.000 1.038 336 S CB -0.430 63.089 63.200 0.531 0.000 0.872 336 S HN 0.563 nan 8.310 nan 0.000 0.456 337 K N 0.891 121.337 120.400 0.077 0.000 2.439 337 K HA 0.096 4.416 4.320 -0.000 0.000 0.197 337 K C 0.365 176.984 176.600 0.032 0.000 1.041 337 K CA 0.535 56.837 56.287 0.025 0.000 0.970 337 K CB -0.038 32.392 32.500 -0.117 0.000 0.773 337 K HN 0.175 nan 8.250 nan 0.000 0.479 338 N N 0.474 119.181 118.700 0.011 0.000 2.275 338 N HA 0.210 4.949 4.740 -0.000 0.000 0.236 338 N C -0.799 174.723 175.510 0.019 0.000 1.154 338 N CA 0.143 53.215 53.050 0.035 0.000 0.866 338 N CB 0.704 39.228 38.487 0.061 0.000 1.093 338 N HN 0.057 nan 8.380 nan 0.000 0.515 339 I N 0.917 121.501 120.570 0.024 0.000 2.498 339 I HA 0.358 4.528 4.170 -0.000 0.000 0.290 339 I C -0.567 175.556 176.117 0.010 0.000 1.032 339 I CA -0.682 60.623 61.300 0.007 0.000 1.073 339 I CB 2.254 40.256 38.000 0.004 0.000 1.251 339 I HN -0.314 nan 8.210 nan 0.000 0.426 340 L N 6.059 127.266 121.223 -0.028 0.000 2.331 340 L HA 0.640 4.980 4.340 -0.000 0.000 0.275 340 L C -0.443 176.323 176.870 -0.173 0.000 1.022 340 L CA -1.054 53.748 54.840 -0.063 0.000 0.812 340 L CB 2.165 44.194 42.059 -0.048 0.000 1.257 340 L HN 0.340 nan 8.230 nan 0.000 0.435 341 V N 2.687 122.496 119.914 -0.175 0.000 2.378 341 V HA 0.382 4.502 4.120 -0.000 0.000 0.288 341 V C -0.013 175.984 176.094 -0.162 0.000 1.016 341 V CA -0.619 61.521 62.300 -0.265 0.000 0.840 341 V CB 1.295 32.804 31.823 -0.524 0.000 0.994 341 V HN 0.710 nan 8.190 nan 0.000 0.431 342 K N 4.194 124.464 120.400 -0.217 0.000 2.156 342 K HA 0.283 4.602 4.320 -0.000 0.000 0.242 342 K C 0.876 177.534 176.600 0.097 0.000 1.033 342 K CA -0.280 55.965 56.287 -0.070 0.000 0.878 342 K CB 0.632 33.078 32.500 -0.090 0.000 1.057 342 K HN 0.642 nan 8.250 nan 0.000 0.505 343 K N 1.046 121.495 120.400 0.080 0.000 2.283 343 K HA -0.106 4.214 4.320 -0.000 0.000 0.202 343 K C 1.067 177.706 176.600 0.064 0.000 1.048 343 K CA 1.011 57.335 56.287 0.062 0.000 0.948 343 K CB -0.115 32.371 32.500 -0.023 0.000 0.742 343 K HN 0.505 nan 8.250 nan 0.000 0.458 344 N N 0.134 118.845 118.700 0.019 0.000 2.362 344 N HA -0.010 4.730 4.740 -0.000 0.000 0.211 344 N C 0.745 176.230 175.510 -0.042 0.000 1.170 344 N CA 0.809 53.854 53.050 -0.009 0.000 0.828 344 N CB 0.261 38.737 38.487 -0.019 0.000 1.034 344 N HN 0.195 nan 8.380 nan 0.000 0.475 345 G N -1.234 107.531 108.800 -0.058 0.000 2.168 345 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.263 345 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.263 345 G C 0.078 174.866 174.900 -0.187 0.000 0.977 345 G CA 0.822 45.834 45.100 -0.148 0.000 0.659 345 G HN 0.524 nan 8.290 nan 0.000 0.533 346 T N -0.482 113.980 114.554 -0.153 0.000 2.936 346 T HA 0.609 4.959 4.350 -0.000 0.000 0.282 346 T C 0.344 174.937 174.700 -0.178 0.000 1.003 346 T CA 0.173 62.187 62.100 -0.143 0.000 1.005 346 T CB 1.806 70.617 68.868 -0.095 0.000 1.097 346 T HN 0.384 nan 8.240 nan 0.000 0.532 347 C N 1.468 120.683 119.300 -0.141 0.000 2.595 347 C HA 0.875 5.334 4.460 -0.000 0.000 0.338 347 C C -0.033 174.898 174.990 -0.099 0.000 1.219 347 C CA -0.972 57.962 59.018 -0.141 0.000 1.811 347 C CB 0.401 28.080 27.740 -0.101 0.000 2.313 347 C HN 1.113 nan 8.230 nan 0.000 0.499 348 C N 1.194 120.434 119.300 -0.101 0.000 2.782 348 C HA 0.678 5.138 4.460 -0.000 0.000 0.328 348 C C -0.817 174.173 174.990 -0.001 0.000 1.145 348 C CA -0.753 58.246 59.018 -0.031 0.000 1.358 348 C CB -0.358 27.362 27.740 -0.034 0.000 1.841 348 C HN 0.720 nan 8.230 nan 0.000 0.477 349 I N 2.768 123.358 120.570 0.033 0.000 2.575 349 I HA 0.569 4.739 4.170 -0.000 0.000 0.285 349 I C 0.818 177.012 176.117 0.129 0.000 1.085 349 I CA 0.587 61.909 61.300 0.036 0.000 1.403 349 I CB 0.675 38.681 38.000 0.009 0.000 1.409 349 I HN 1.124 nan 8.210 nan 0.000 0.557 350 A N 4.134 127.047 122.820 0.155 0.000 2.475 350 A HA 0.560 4.879 4.320 -0.000 0.000 0.281 350 A C -0.316 177.439 177.584 0.286 0.000 1.263 350 A CA -0.450 51.725 52.037 0.229 0.000 0.776 350 A CB 0.884 19.996 19.000 0.188 0.000 1.347 350 A HN 0.765 nan 8.150 nan 0.000 0.443 351 D N -0.755 119.787 120.400 0.237 0.000 3.508 351 D HA -0.116 4.523 4.640 -0.000 0.000 0.232 351 D C -0.330 175.964 176.300 -0.010 0.000 1.131 351 D CA 0.591 54.681 54.000 0.151 0.000 1.040 351 D CB -0.752 40.118 40.800 0.116 0.000 0.879 351 D HN 0.472 nan 8.370 nan 0.000 0.407 352 L N 1.329 122.512 121.223 -0.068 0.000 2.783 352 L HA 0.229 4.568 4.340 -0.000 0.000 0.236 352 L C 2.404 179.128 176.870 -0.245 0.000 1.225 352 L CA 0.312 54.989 54.840 -0.272 0.000 1.026 352 L CB 0.216 42.062 42.059 -0.354 0.000 1.314 352 L HN 0.365 nan 8.230 nan 0.000 0.489 353 G N 0.115 108.813 108.800 -0.169 0.000 2.498 353 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.219 353 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.219 353 G C 1.238 176.049 174.900 -0.148 0.000 1.119 353 G CA 0.431 45.451 45.100 -0.133 0.000 0.766 353 G HN 0.404 nan 8.290 nan 0.000 0.552 354 L N 0.107 121.210 121.223 -0.199 0.000 3.016 354 L HA 0.420 4.760 4.340 -0.000 0.000 0.267 354 L C 1.326 178.090 176.870 -0.176 0.000 1.182 354 L CA -0.578 54.171 54.840 -0.151 0.000 0.997 354 L CB 0.509 42.500 42.059 -0.114 0.000 1.354 354 L HN 0.149 nan 8.230 nan 0.000 0.569 355 A N 1.161 123.844 122.820 -0.228 0.000 2.483 355 A HA 0.423 4.743 4.320 -0.000 0.000 0.238 355 A C 0.054 177.535 177.584 -0.172 0.000 1.070 355 A CA -0.037 51.877 52.037 -0.206 0.000 0.770 355 A CB 0.328 19.194 19.000 -0.225 0.000 1.008 355 A HN 0.105 nan 8.150 nan 0.000 0.497 356 V N 0.316 120.132 119.914 -0.163 0.000 2.680 356 V HA 0.775 4.895 4.120 -0.000 0.000 0.309 356 V C -0.088 175.985 176.094 -0.035 0.000 1.052 356 V CA -1.079 61.118 62.300 -0.172 0.000 0.908 356 V CB 1.505 33.077 31.823 -0.417 0.000 1.001 356 V HN 1.013 nan 8.190 nan 0.000 0.431 357 R N 1.978 122.429 120.500 -0.081 0.000 2.532 357 R HA 0.447 4.787 4.340 -0.000 0.000 0.295 357 R C -0.909 175.265 176.300 -0.210 0.000 0.968 357 R CA -0.619 55.408 56.100 -0.120 0.000 0.916 357 R CB 1.198 31.423 30.300 -0.124 0.000 1.124 357 R HN 1.093 nan 8.270 nan 0.000 0.463 358 H N 3.645 122.345 119.070 -0.617 0.000 2.581 358 H HA 0.169 4.724 4.556 -0.000 0.000 0.308 358 H C -1.069 174.016 175.328 -0.405 0.000 1.040 358 H CA -0.785 54.804 56.048 -0.764 0.000 1.231 358 H CB 0.979 29.820 29.762 -1.534 0.000 1.396 358 H HN 0.529 nan 8.280 nan 0.000 0.467 359 D N 4.482 124.753 120.400 -0.215 0.000 2.518 359 D HA -0.012 4.627 4.640 -0.000 0.000 0.230 359 D C 1.304 177.400 176.300 -0.339 0.000 1.138 359 D CA -0.056 53.792 54.000 -0.253 0.000 0.964 359 D CB 1.291 42.014 40.800 -0.129 0.000 1.011 359 D HN 0.667 nan 8.370 nan 0.000 0.517 360 S N 0.328 115.667 115.700 -0.603 0.000 2.465 360 S HA -0.181 4.288 4.470 -0.000 0.000 0.241 360 S C 1.802 176.265 174.600 -0.228 0.000 1.000 360 S CA 0.565 58.450 58.200 -0.524 0.000 0.964 360 S CB 0.018 62.906 63.200 -0.521 0.000 0.763 360 S HN 0.384 nan 8.310 nan 0.000 0.512 361 A N 1.298 124.008 122.820 -0.183 0.000 2.239 361 A HA 0.248 4.567 4.320 -0.000 0.000 0.209 361 A C 1.797 179.336 177.584 -0.075 0.000 1.171 361 A CA 1.053 53.025 52.037 -0.108 0.000 0.768 361 A CB -0.596 18.347 19.000 -0.096 0.000 0.790 361 A HN 0.838 nan 8.150 nan 0.000 0.478 362 T N -5.996 108.514 114.554 -0.073 0.000 3.515 362 T HA 0.132 4.482 4.350 -0.000 0.000 0.306 362 T C 0.069 174.766 174.700 -0.006 0.000 0.881 362 T CA 0.578 62.657 62.100 -0.034 0.000 0.930 362 T CB -0.258 68.592 68.868 -0.030 0.000 1.206 362 T HN 0.254 nan 8.240 nan 0.000 0.662 363 D N 2.229 122.625 120.400 -0.008 0.000 2.811 363 D HA -0.163 4.477 4.640 -0.000 0.000 0.231 363 D C 0.090 176.466 176.300 0.126 0.000 1.157 363 D CA 1.714 55.765 54.000 0.085 0.000 0.716 363 D CB -1.136 39.715 40.800 0.085 0.000 1.077 363 D HN 0.870 nan 8.370 nan 0.000 0.428 364 T N -1.890 112.720 114.554 0.093 0.000 2.940 364 T HA 0.728 5.077 4.350 -0.000 0.000 0.288 364 T C 0.605 175.380 174.700 0.125 0.000 1.033 364 T CA -0.933 61.221 62.100 0.089 0.000 1.033 364 T CB 2.121 71.007 68.868 0.031 0.000 1.079 364 T HN 0.150 nan 8.240 nan 0.000 0.496 365 I N 2.168 122.792 120.570 0.090 0.000 2.359 365 I HA 0.231 4.400 4.170 -0.000 0.000 0.284 365 I C -0.117 176.001 176.117 0.002 0.000 1.018 365 I CA -0.776 60.562 61.300 0.063 0.000 1.173 365 I CB 1.328 39.406 38.000 0.130 0.000 1.326 365 I HN 0.727 nan 8.210 nan 0.000 0.462 366 D N 8.758 129.137 120.400 -0.036 0.000 2.342 366 D HA 0.214 4.854 4.640 -0.000 0.000 0.260 366 D C -0.491 175.762 176.300 -0.079 0.000 1.278 366 D CA 0.251 54.220 54.000 -0.052 0.000 0.910 366 D CB 0.549 41.310 40.800 -0.064 0.000 1.079 366 D HN 0.360 nan 8.370 nan 0.000 0.496 367 I N 3.105 123.636 120.570 -0.065 0.000 2.411 367 I HA 0.342 4.512 4.170 -0.000 0.000 0.284 367 I C 0.458 176.542 176.117 -0.055 0.000 1.012 367 I CA -1.009 60.239 61.300 -0.086 0.000 1.119 367 I CB 1.722 39.679 38.000 -0.071 0.000 1.261 367 I HN 0.298 nan 8.210 nan 0.000 0.448 368 A N 7.542 130.328 122.820 -0.058 0.000 2.388 368 A HA 0.653 4.973 4.320 -0.000 0.000 0.257 368 A C -2.353 175.207 177.584 -0.040 0.000 1.095 368 A CA -1.073 50.942 52.037 -0.037 0.000 0.791 368 A CB -0.339 18.652 19.000 -0.015 0.000 1.029 368 A HN 0.481 nan 8.150 nan 0.000 0.489 369 P HA 0.338 nan 4.420 nan 0.000 0.276 369 P C -0.696 176.551 177.300 -0.089 0.000 1.235 369 P CA -0.211 62.844 63.100 -0.075 0.000 0.772 369 P CB 0.559 32.204 31.700 -0.092 0.000 0.871 370 N N 0.803 119.439 118.700 -0.106 0.000 2.555 370 N HA 0.070 4.810 4.740 -0.000 0.000 0.265 370 N C 0.205 175.662 175.510 -0.088 0.000 1.135 370 N CA -0.369 52.630 53.050 -0.085 0.000 0.925 370 N CB 1.003 39.501 38.487 0.018 0.000 1.662 370 N HN 0.354 nan 8.380 nan 0.000 0.489 371 H N 0.393 119.522 119.070 0.099 0.000 2.547 371 H HA 0.044 4.599 4.556 -0.001 0.000 0.272 371 H C 0.576 175.974 175.328 0.118 0.000 0.989 371 H CA 0.573 56.678 56.048 0.094 0.000 1.214 371 H CB 0.690 30.508 29.762 0.092 0.000 1.389 371 H HN 0.273 nan 8.280 nan 0.000 0.577 372 R N 1.067 121.709 120.500 0.237 0.000 2.457 372 R HA 0.413 4.752 4.340 -0.000 0.000 0.284 372 R C -0.842 175.555 176.300 0.162 0.000 1.024 372 R CA -0.215 56.033 56.100 0.246 0.000 1.025 372 R CB 1.341 31.854 30.300 0.354 0.000 1.063 372 R HN -0.021 nan 8.270 nan 0.000 0.493 373 V N 2.372 122.383 119.914 0.163 0.000 3.167 373 V HA 0.574 4.693 4.120 -0.000 0.000 0.310 373 V C 0.068 176.244 176.094 0.136 0.000 1.207 373 V CA -0.295 62.078 62.300 0.123 0.000 1.059 373 V CB 1.930 33.818 31.823 0.108 0.000 1.079 373 V HN 1.027 nan 8.190 nan 0.000 0.446 374 G N 1.291 110.165 108.800 0.123 0.000 2.760 374 G HA2 0.191 4.151 3.960 -0.000 0.000 0.236 374 G HA3 0.191 4.151 3.960 -0.000 0.000 0.236 374 G C 0.086 175.084 174.900 0.162 0.000 1.243 374 G CA 0.379 45.562 45.100 0.139 0.000 0.850 374 G HN 0.908 nan 8.290 nan 0.000 0.595 375 T N 1.284 115.946 114.554 0.180 0.000 2.853 375 T HA 0.097 4.447 4.350 -0.000 0.000 0.298 375 T C 1.645 176.486 174.700 0.236 0.000 0.978 375 T CA 0.014 62.240 62.100 0.210 0.000 1.152 375 T CB 1.124 70.121 68.868 0.215 0.000 0.914 375 T HN 0.555 nan 8.240 nan 0.000 0.539 376 K N 2.403 122.914 120.400 0.184 0.000 2.097 376 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 376 K C 2.437 179.125 176.600 0.146 0.000 1.049 376 K CA 1.050 57.421 56.287 0.140 0.000 0.933 376 K CB -0.008 32.542 32.500 0.084 0.000 0.717 376 K HN 0.550 nan 8.250 nan 0.000 0.442 377 R N -0.049 120.566 120.500 0.192 0.000 2.235 377 R HA -0.105 4.234 4.340 -0.000 0.000 0.213 377 R C 0.719 177.116 176.300 0.162 0.000 1.059 377 R CA 1.273 57.451 56.100 0.129 0.000 0.997 377 R CB -0.187 30.177 30.300 0.105 0.000 0.884 377 R HN 0.250 nan 8.270 nan 0.000 0.462 378 Y N 0.762 121.190 120.300 0.215 0.000 2.458 378 Y HA 0.347 4.897 4.550 -0.000 0.000 0.256 378 Y C 0.670 176.764 175.900 0.325 0.000 1.159 378 Y CA -0.458 57.809 58.100 0.278 0.000 1.261 378 Y CB 0.270 38.862 38.460 0.219 0.000 1.119 378 Y HN -0.093 nan 8.280 nan 0.000 0.524 379 M N 0.901 120.693 119.600 0.320 0.000 2.238 379 M HA 0.256 4.735 4.480 -0.000 0.000 0.350 379 M C 0.702 176.975 176.300 -0.045 0.000 1.321 379 M CA -0.227 55.168 55.300 0.159 0.000 1.097 379 M CB 0.549 33.189 32.600 0.066 0.000 1.713 379 M HN 0.233 nan 8.290 nan 0.000 0.455 380 A N 5.559 128.267 122.820 -0.187 0.000 2.406 380 A HA 0.234 4.554 4.320 -0.000 0.000 0.243 380 A C -1.796 175.483 177.584 -0.508 0.000 1.082 380 A CA -1.160 50.452 52.037 -0.708 0.000 0.786 380 A CB -0.426 18.366 19.000 -0.346 0.000 1.029 380 A HN 0.633 nan 8.150 nan 0.000 0.495 381 P HA -0.186 nan 4.420 nan 0.000 0.215 381 P C 0.750 177.932 177.300 -0.196 0.000 1.157 381 P CA 1.894 64.811 63.100 -0.305 0.000 0.874 381 P CB 0.036 31.594 31.700 -0.237 0.000 0.790 382 E N -0.920 119.174 120.200 -0.178 0.000 2.267 382 E HA -0.107 4.243 4.350 -0.000 0.000 0.197 382 E C 1.830 178.356 176.600 -0.125 0.000 0.998 382 E CA 0.816 57.136 56.400 -0.133 0.000 0.830 382 E CB -1.158 28.463 29.700 -0.132 0.000 0.751 382 E HN 0.129 nan 8.360 nan 0.000 0.491 383 V N 0.390 120.226 119.914 -0.131 0.000 2.599 383 V HA -0.077 4.043 4.120 -0.000 0.000 0.245 383 V C 2.026 178.077 176.094 -0.072 0.000 1.046 383 V CA 0.852 63.100 62.300 -0.087 0.000 1.065 383 V CB -0.270 31.520 31.823 -0.055 0.000 0.703 383 V HN 0.240 nan 8.190 nan 0.000 0.464 384 L N 1.171 122.334 121.223 -0.099 0.000 2.083 384 L HA -0.150 4.189 4.340 -0.000 0.000 0.209 384 L C 1.935 178.760 176.870 -0.076 0.000 1.083 384 L CA 1.904 56.691 54.840 -0.088 0.000 0.752 384 L CB -0.530 41.453 42.059 -0.126 0.000 0.899 384 L HN 0.585 nan 8.230 nan 0.000 0.433 385 D N -3.023 117.327 120.400 -0.083 0.000 2.363 385 D HA -0.063 4.577 4.640 -0.000 0.000 0.214 385 D C 0.456 176.723 176.300 -0.056 0.000 1.093 385 D CA -0.076 53.884 54.000 -0.067 0.000 0.837 385 D CB -0.045 40.712 40.800 -0.070 0.000 0.948 385 D HN 0.069 nan 8.370 nan 0.000 0.507 386 D N -0.535 119.831 120.400 -0.057 0.000 3.059 386 D HA -0.219 4.421 4.640 -0.000 0.000 0.213 386 D C 1.046 177.311 176.300 -0.058 0.000 1.144 386 D CA 1.316 55.286 54.000 -0.049 0.000 0.975 386 D CB -1.455 39.324 40.800 -0.034 0.000 1.125 386 D HN 0.501 nan 8.370 nan 0.000 0.412 387 S N -0.241 115.418 115.700 -0.068 0.000 2.527 387 S HA 0.007 4.477 4.470 -0.000 0.000 0.222 387 S C 1.162 175.710 174.600 -0.086 0.000 0.985 387 S CA -0.264 57.895 58.200 -0.067 0.000 0.921 387 S CB 0.341 63.505 63.200 -0.061 0.000 0.772 387 S HN 0.505 nan 8.310 nan 0.000 0.529 388 I N 3.234 123.737 120.570 -0.113 0.000 2.828 388 I HA -0.072 4.098 4.170 -0.000 0.000 0.292 388 I C 0.361 176.376 176.117 -0.171 0.000 1.206 388 I CA 0.241 61.442 61.300 -0.165 0.000 1.420 388 I CB 0.167 38.030 38.000 -0.229 0.000 1.368 388 I HN 0.338 nan 8.210 nan 0.000 0.556 389 N N 7.437 126.038 118.700 -0.164 0.000 2.402 389 N HA 0.103 4.843 4.740 -0.000 0.000 0.259 389 N C 0.678 176.061 175.510 -0.212 0.000 1.167 389 N CA -0.497 52.462 53.050 -0.151 0.000 0.949 389 N CB 0.585 39.014 38.487 -0.098 0.000 1.212 389 N HN 0.719 nan 8.380 nan 0.000 0.493 390 M N 2.297 121.798 119.600 -0.165 0.000 2.682 390 M HA -0.065 4.415 4.480 -0.000 0.000 0.235 390 M C 1.741 178.080 176.300 0.066 0.000 1.114 390 M CA 0.676 55.928 55.300 -0.080 0.000 1.053 390 M CB -0.021 32.625 32.600 0.076 0.000 1.599 390 M HN 0.489 nan 8.290 nan 0.000 0.520 391 K N 0.029 120.386 120.400 -0.072 0.000 2.367 391 K HA 0.043 4.362 4.320 -0.000 0.000 0.194 391 K C -0.525 176.039 176.600 -0.060 0.000 1.027 391 K CA 0.280 56.517 56.287 -0.083 0.000 1.075 391 K CB 0.428 32.801 32.500 -0.212 0.000 0.845 391 K HN 0.367 nan 8.250 nan 0.000 0.529 392 H N -0.373 118.713 119.070 0.026 0.000 2.595 392 H HA 0.079 4.634 4.556 -0.001 0.000 0.313 392 H C -0.046 175.301 175.328 0.031 0.000 1.023 392 H CA -0.767 55.287 56.048 0.012 0.000 1.218 392 H CB 1.131 30.870 29.762 -0.040 0.000 1.403 392 H HN -0.000 nan 8.280 nan 0.000 0.477 393 F N 2.695 122.652 119.950 0.011 0.000 2.120 393 F HA -0.235 4.292 4.527 -0.000 0.000 0.300 393 F C 2.044 177.851 175.800 0.011 0.000 1.095 393 F CA 1.571 59.554 58.000 -0.027 0.000 1.249 393 F CB 0.191 38.860 39.000 -0.552 0.000 0.995 393 F HN 0.594 nan 8.300 nan 0.000 0.480 394 E N 0.054 120.206 120.200 -0.079 0.000 2.130 394 E HA -0.198 4.151 4.350 -0.000 0.000 0.196 394 E C 2.379 178.838 176.600 -0.235 0.000 0.998 394 E CA 1.430 57.731 56.400 -0.165 0.000 0.806 394 E CB -0.670 28.981 29.700 -0.082 0.000 0.738 394 E HN 0.390 nan 8.360 nan 0.000 0.459 395 S N 0.522 116.083 115.700 -0.232 0.000 2.387 395 S HA -0.146 4.324 4.470 -0.000 0.000 0.230 395 S C 1.756 176.100 174.600 -0.426 0.000 1.035 395 S CA 1.123 59.127 58.200 -0.326 0.000 1.014 395 S CB -0.375 62.570 63.200 -0.425 0.000 0.836 395 S HN 0.209 nan 8.310 nan 0.000 0.466 396 F N 1.735 121.473 119.950 -0.355 0.000 2.146 396 F HA 0.013 4.540 4.527 -0.000 0.000 0.298 396 F C 2.263 177.820 175.800 -0.405 0.000 1.096 396 F CA 0.823 58.596 58.000 -0.379 0.000 1.275 396 F CB -0.397 38.291 39.000 -0.520 0.000 1.008 396 F HN 0.080 nan 8.300 nan 0.000 0.480 397 K N 0.136 120.262 120.400 -0.458 0.000 2.057 397 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 397 K C 2.107 178.623 176.600 -0.141 0.000 1.049 397 K CA 1.321 57.268 56.287 -0.567 0.000 0.931 397 K CB -0.263 31.814 32.500 -0.705 0.000 0.714 397 K HN 0.190 nan 8.250 nan 0.000 0.440 398 R N 0.516 120.948 120.500 -0.114 0.000 2.120 398 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 398 R C 2.349 178.683 176.300 0.057 0.000 1.123 398 R CA 1.192 57.289 56.100 -0.006 0.000 0.975 398 R CB -0.313 29.969 30.300 -0.030 0.000 0.866 398 R HN 0.198 nan 8.270 nan 0.000 0.446 399 A N 1.221 124.051 122.820 0.016 0.000 1.930 399 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 399 A C 1.469 179.169 177.584 0.194 0.000 1.175 399 A CA 1.489 53.575 52.037 0.081 0.000 0.627 399 A CB -0.218 18.795 19.000 0.022 0.000 0.815 399 A HN 0.125 nan 8.150 nan 0.000 0.443 400 D N 0.221 120.728 120.400 0.179 0.000 2.117 400 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 400 D C 1.894 178.304 176.300 0.183 0.000 0.987 400 D CA 0.954 55.086 54.000 0.220 0.000 0.829 400 D CB -0.254 40.743 40.800 0.328 0.000 0.961 400 D HN 0.305 nan 8.370 nan 0.000 0.460 401 I N 0.566 121.242 120.570 0.176 0.000 2.208 401 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 401 I C 2.367 178.550 176.117 0.110 0.000 1.097 401 I CA 1.030 62.388 61.300 0.096 0.000 1.363 401 I CB -1.328 36.730 38.000 0.097 0.000 1.051 401 I HN 0.107 nan 8.210 nan 0.000 0.413 402 Y N 2.044 122.411 120.300 0.112 0.000 2.165 402 Y HA -0.226 4.323 4.550 -0.001 0.000 0.286 402 Y C 2.540 178.589 175.900 0.250 0.000 1.155 402 Y CA 2.072 60.298 58.100 0.210 0.000 1.164 402 Y CB -0.265 38.304 38.460 0.182 0.000 0.978 402 Y HN 0.104 nan 8.280 nan 0.000 0.513 403 A N 0.471 123.454 122.820 0.272 0.000 1.929 403 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 403 A C 2.446 180.115 177.584 0.141 0.000 1.176 403 A CA 1.534 53.726 52.037 0.258 0.000 0.628 403 A CB -0.854 18.346 19.000 0.332 0.000 0.816 403 A HN 0.667 nan 8.150 nan 0.000 0.444 404 M N -0.154 119.445 119.600 -0.003 0.000 2.159 404 M HA -0.111 4.369 4.480 -0.000 0.000 0.263 404 M C 2.039 178.120 176.300 -0.364 0.000 1.063 404 M CA 1.743 56.924 55.300 -0.198 0.000 1.110 404 M CB -0.393 31.999 32.600 -0.346 0.000 1.374 404 M HN 0.431 nan 8.290 nan 0.000 0.411 405 G N 0.666 109.303 108.800 -0.270 0.000 2.440 405 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.218 405 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.218 405 G C 1.386 176.441 174.900 0.259 0.000 1.154 405 G CA 0.858 45.825 45.100 -0.222 0.000 0.767 405 G HN 0.473 nan 8.290 nan 0.000 0.552 406 L N 0.240 121.664 121.223 0.334 0.000 2.083 406 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 406 L C 2.976 180.126 176.870 0.468 0.000 1.083 406 L CA 0.381 55.413 54.840 0.320 0.000 0.752 406 L CB -0.569 41.455 42.059 -0.059 0.000 0.899 406 L HN 0.085 nan 8.230 nan 0.000 0.433 407 V N -0.460 119.711 119.914 0.429 0.000 2.343 407 V HA -0.279 3.840 4.120 -0.000 0.000 0.247 407 V C 2.392 178.817 176.094 0.552 0.000 1.051 407 V CA 1.730 64.320 62.300 0.483 0.000 1.036 407 V CB -0.624 31.422 31.823 0.371 0.000 0.654 407 V HN 0.224 nan 8.190 nan 0.000 0.451 408 F N -0.998 119.071 119.950 0.197 0.000 2.202 408 F HA -0.174 4.352 4.527 -0.001 0.000 0.301 408 F C 2.149 178.049 175.800 0.166 0.000 1.082 408 F CA 0.920 58.983 58.000 0.104 0.000 1.313 408 F CB -1.158 37.849 39.000 0.011 0.000 1.024 408 F HN 0.333 nan 8.300 nan 0.000 0.495 409 W N 1.612 123.117 121.300 0.342 0.000 2.379 409 W HA -0.149 4.510 4.660 -0.001 0.000 0.307 409 W C 2.228 178.902 176.519 0.258 0.000 1.200 409 W CA 1.971 59.526 57.345 0.351 0.000 1.297 409 W CB -0.408 29.327 29.460 0.457 0.000 1.140 409 W HN 0.060 nan 8.180 nan 0.000 0.507 410 E N 0.199 120.645 120.200 0.410 0.000 2.085 410 E HA -0.269 4.080 4.350 -0.000 0.000 0.194 410 E C 2.100 178.718 176.600 0.029 0.000 0.994 410 E CA 1.943 58.433 56.400 0.149 0.000 0.801 410 E CB -0.501 29.451 29.700 0.419 0.000 0.743 410 E HN 0.407 nan 8.360 nan 0.000 0.453 411 I N 1.061 121.680 120.570 0.081 0.000 2.163 411 I HA -0.233 3.937 4.170 -0.000 0.000 0.240 411 I C 2.626 178.655 176.117 -0.146 0.000 1.081 411 I CA 0.910 62.203 61.300 -0.011 0.000 1.353 411 I CB -0.383 37.590 38.000 -0.045 0.000 1.054 411 I HN 0.063 nan 8.210 nan 0.000 0.407 412 A N 0.715 123.382 122.820 -0.254 0.000 1.940 412 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 412 A C 2.383 179.757 177.584 -0.349 0.000 1.176 412 A CA 1.878 53.610 52.037 -0.509 0.000 0.631 412 A CB -0.768 17.660 19.000 -0.954 0.000 0.814 412 A HN 0.361 nan 8.150 nan 0.000 0.446 413 R N -0.649 119.723 120.500 -0.213 0.000 2.200 413 R HA -0.068 4.271 4.340 -0.000 0.000 0.234 413 R C 1.353 177.619 176.300 -0.056 0.000 1.127 413 R CA 1.168 57.200 56.100 -0.113 0.000 0.989 413 R CB -0.068 29.899 30.300 -0.555 0.000 0.869 413 R HN 0.393 nan 8.270 nan 0.000 0.459 414 R N -0.896 119.556 120.500 -0.081 0.000 2.468 414 R HA 0.105 4.445 4.340 -0.000 0.000 0.280 414 R C -0.237 176.020 176.300 -0.072 0.000 0.963 414 R CA -0.149 55.924 56.100 -0.044 0.000 1.083 414 R CB 0.255 30.536 30.300 -0.030 0.000 1.200 414 R HN 0.112 nan 8.270 nan 0.000 0.541 415 C N 1.876 121.121 119.300 -0.092 0.000 2.566 415 C HA 0.275 4.735 4.460 -0.000 0.000 0.393 415 C C 0.858 175.831 174.990 -0.029 0.000 1.309 415 C CA 0.008 58.959 59.018 -0.112 0.000 1.801 415 C CB -0.019 27.599 27.740 -0.204 0.000 2.493 415 C HN 0.306 nan 8.230 nan 0.000 0.575 416 S N 6.178 121.852 115.700 -0.043 0.000 2.438 416 S HA 0.654 5.123 4.470 -0.000 0.000 0.316 416 S C -0.670 173.943 174.600 0.021 0.000 1.084 416 S CA -0.520 57.699 58.200 0.032 0.000 1.107 416 S CB 0.100 63.257 63.200 -0.072 0.000 0.981 416 S HN 0.693 nan 8.310 nan 0.000 0.466 417 I N 4.363 124.962 120.570 0.048 0.000 2.390 417 I HA 0.400 4.570 4.170 -0.000 0.000 0.283 417 I C 1.003 177.142 176.117 0.036 0.000 1.016 417 I CA -0.536 60.778 61.300 0.023 0.000 1.151 417 I CB 1.312 39.319 38.000 0.012 0.000 1.293 417 I HN 0.927 nan 8.210 nan 0.000 0.458 418 G N 4.299 113.115 108.800 0.027 0.000 2.246 418 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.273 418 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.273 418 G C 0.971 175.896 174.900 0.042 0.000 1.055 418 G CA 0.479 45.595 45.100 0.026 0.000 0.851 418 G HN 1.389 nan 8.290 nan 0.000 0.500 419 G N -1.218 107.626 108.800 0.072 0.000 2.225 419 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.254 419 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.254 419 G C 0.677 175.653 174.900 0.127 0.000 0.988 419 G CA 0.726 45.892 45.100 0.109 0.000 0.625 419 G HN 2.253 nan 8.290 nan 0.000 0.527 420 I N 0.001 120.624 120.570 0.089 0.000 2.342 420 I HA 0.823 4.993 4.170 -0.000 0.000 0.291 420 I C 0.356 176.532 176.117 0.097 0.000 1.010 420 I CA -0.649 60.657 61.300 0.010 0.000 1.308 420 I CB 0.968 38.972 38.000 0.008 0.000 1.400 420 I HN 0.445 nan 8.210 nan 0.000 0.488 421 H N 2.600 121.677 119.070 0.012 0.000 2.863 421 H HA 0.555 5.111 4.556 -0.000 0.000 0.274 421 H C -1.613 173.711 175.328 -0.008 0.000 1.457 421 H CA -0.901 55.153 56.048 0.011 0.000 1.151 421 H CB 1.190 30.945 29.762 -0.012 0.000 1.844 421 H HN 0.560 nan 8.280 nan 0.000 0.562 422 E N 0.246 120.498 120.200 0.087 0.000 2.243 422 E HA 0.268 4.618 4.350 -0.000 0.000 0.260 422 E C -0.769 175.859 176.600 0.046 0.000 0.985 422 E CA -0.522 55.867 56.400 -0.017 0.000 0.858 422 E CB 0.969 30.626 29.700 -0.073 0.000 1.210 422 E HN 0.419 nan 8.360 nan 0.000 0.411 423 D N 0.256 120.630 120.400 -0.044 0.000 2.344 423 D HA 0.013 4.653 4.640 -0.000 0.000 0.244 423 D C -0.472 175.759 176.300 -0.114 0.000 1.134 423 D CA -0.070 53.912 54.000 -0.030 0.000 0.930 423 D CB 0.297 41.060 40.800 -0.060 0.000 1.175 423 D HN 0.343 nan 8.370 nan 0.000 0.437 424 Y N 1.188 121.408 120.300 -0.134 0.000 2.497 424 Y HA 0.101 4.650 4.550 -0.000 0.000 0.334 424 Y C -0.271 175.517 175.900 -0.186 0.000 1.199 424 Y CA 0.596 58.594 58.100 -0.170 0.000 1.425 424 Y CB 0.457 38.796 38.460 -0.201 0.000 1.291 424 Y HN 0.091 nan 8.280 nan 0.000 0.562 425 Q N 5.122 124.025 119.800 -1.496 0.000 2.391 425 Q HA 0.386 4.726 4.340 -0.000 0.000 0.279 425 Q C -1.312 174.283 176.000 -0.675 0.000 1.028 425 Q CA -0.832 54.398 55.803 -0.956 0.000 0.836 425 Q CB 2.415 30.557 28.738 -0.993 0.000 1.414 425 Q HN 0.846 nan 8.270 nan 0.000 0.397 426 L N 2.145 123.332 121.223 -0.060 0.000 2.439 426 L HA 0.402 4.742 4.340 -0.000 0.000 0.261 426 L C -2.035 174.985 176.870 0.249 0.000 1.153 426 L CA -1.706 53.287 54.840 0.255 0.000 0.808 426 L CB 0.535 42.809 42.059 0.357 0.000 1.126 426 L HN 0.248 nan 8.230 nan 0.000 0.460 427 P HA -0.004 nan 4.420 nan 0.000 0.265 427 P C -1.014 176.070 177.300 -0.359 0.000 1.193 427 P CA 0.296 63.069 63.100 -0.544 0.000 0.765 427 P CB 0.108 31.367 31.700 -0.734 0.000 0.823 428 Y N 0.291 120.370 120.300 -0.368 0.000 4.490 428 Y HA -0.291 4.259 4.550 -0.001 0.000 0.233 428 Y C 1.392 177.192 175.900 -0.167 0.000 1.101 428 Y CA 0.836 58.760 58.100 -0.293 0.000 2.010 428 Y CB -3.406 34.898 38.460 -0.259 0.000 1.622 428 Y HN 0.501 nan 8.280 nan 0.000 0.675 429 Y N 0.407 120.702 120.300 -0.008 0.000 2.256 429 Y HA -0.149 4.401 4.550 -0.000 0.000 0.288 429 Y C 1.795 177.723 175.900 0.046 0.000 1.155 429 Y CA 1.652 59.784 58.100 0.053 0.000 1.203 429 Y CB -0.530 37.978 38.460 0.079 0.000 0.980 429 Y HN 0.318 nan 8.280 nan 0.000 0.530 430 D N 0.196 120.025 120.400 -0.950 0.000 2.305 430 D HA -0.045 4.595 4.640 -0.000 0.000 0.206 430 D C 1.408 177.535 176.300 -0.288 0.000 0.974 430 D CA 0.779 54.377 54.000 -0.670 0.000 0.871 430 D CB -0.713 39.557 40.800 -0.883 0.000 0.947 430 D HN 0.534 nan 8.370 nan 0.000 0.516 431 L N -0.164 120.932 121.223 -0.211 0.000 2.616 431 L HA 0.317 4.657 4.340 -0.000 0.000 0.229 431 L C 0.022 176.843 176.870 -0.081 0.000 1.110 431 L CA -0.139 54.631 54.840 -0.117 0.000 0.884 431 L CB 0.872 42.881 42.059 -0.084 0.000 1.115 431 L HN -0.146 nan 8.230 nan 0.000 0.481 432 V N -0.770 119.111 119.914 -0.055 0.000 2.971 432 V HA 0.416 4.536 4.120 -0.000 0.000 0.309 432 V C -2.264 173.835 176.094 0.008 0.000 1.130 432 V CA -1.381 60.901 62.300 -0.030 0.000 0.964 432 V CB 2.711 34.514 31.823 -0.035 0.000 1.029 432 V HN -0.082 nan 8.190 nan 0.000 0.427 433 P HA 0.210 nan 4.420 nan 0.000 0.272 433 P C -0.454 176.879 177.300 0.055 0.000 1.240 433 P CA 0.001 63.119 63.100 0.030 0.000 0.791 433 P CB 0.464 32.175 31.700 0.017 0.000 0.978 434 S N 1.044 116.785 115.700 0.069 0.000 2.579 434 S HA 0.123 4.592 4.470 -0.000 0.000 0.275 434 S C 0.210 174.852 174.600 0.070 0.000 1.345 434 S CA 0.044 58.297 58.200 0.088 0.000 1.031 434 S CB -0.486 62.769 63.200 0.092 0.000 0.892 434 S HN 0.692 nan 8.310 nan 0.000 0.529 435 D N 1.950 122.399 120.400 0.080 0.000 2.927 435 D HA -0.093 4.547 4.640 -0.000 0.000 0.236 435 D C -2.572 173.759 176.300 0.051 0.000 1.163 435 D CA 0.072 54.111 54.000 0.067 0.000 0.801 435 D CB -0.713 40.119 40.800 0.052 0.000 0.975 435 D HN 0.374 nan 8.370 nan 0.000 0.413 436 P HA 0.214 nan 4.420 nan 0.000 0.271 436 P C -0.292 177.020 177.300 0.020 0.000 1.216 436 P CA -0.470 62.644 63.100 0.023 0.000 0.776 436 P CB 1.010 32.718 31.700 0.012 0.000 0.881 437 S N 0.781 116.483 115.700 0.003 0.000 2.672 437 S HA 0.195 4.664 4.470 -0.000 0.000 0.276 437 S C 1.250 175.843 174.600 -0.011 0.000 1.207 437 S CA -0.701 57.501 58.200 0.003 0.000 1.002 437 S CB 0.524 63.723 63.200 -0.002 0.000 0.998 437 S HN 0.142 nan 8.310 nan 0.000 0.542 438 V N 1.295 121.205 119.914 -0.005 0.000 2.392 438 V HA -0.168 3.952 4.120 -0.000 0.000 0.249 438 V C 2.865 178.934 176.094 -0.042 0.000 1.059 438 V CA 2.324 64.612 62.300 -0.019 0.000 1.051 438 V CB -1.083 30.736 31.823 -0.008 0.000 0.658 438 V HN 1.024 nan 8.190 nan 0.000 0.455 439 E N 0.404 120.584 120.200 -0.034 0.000 2.051 439 E HA -0.254 4.095 4.350 -0.000 0.000 0.192 439 E C 2.184 178.748 176.600 -0.059 0.000 0.991 439 E CA 1.819 58.193 56.400 -0.043 0.000 0.799 439 E CB -0.054 29.628 29.700 -0.030 0.000 0.748 439 E HN 0.757 nan 8.360 nan 0.000 0.449 440 E N -0.197 119.969 120.200 -0.057 0.000 2.077 440 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 440 E C 2.185 178.714 176.600 -0.117 0.000 0.989 440 E CA 1.164 57.520 56.400 -0.073 0.000 0.800 440 E CB -0.091 29.576 29.700 -0.055 0.000 0.746 440 E HN 0.255 nan 8.360 nan 0.000 0.452 441 M N 0.296 119.819 119.600 -0.129 0.000 2.175 441 M HA -0.113 4.367 4.480 -0.000 0.000 0.264 441 M C 2.275 178.445 176.300 -0.218 0.000 1.063 441 M CA 1.353 56.526 55.300 -0.211 0.000 1.119 441 M CB -0.794 31.701 32.600 -0.175 0.000 1.377 441 M HN 0.032 nan 8.290 nan 0.000 0.415 442 R N 0.529 120.941 120.500 -0.147 0.000 2.096 442 R HA -0.175 4.164 4.340 -0.000 0.000 0.235 442 R C 2.271 178.495 176.300 -0.126 0.000 1.127 442 R CA 1.678 57.700 56.100 -0.131 0.000 0.968 442 R CB -0.092 30.153 30.300 -0.092 0.000 0.861 442 R HN 0.291 nan 8.270 nan 0.000 0.440 443 K N -0.123 120.208 120.400 -0.115 0.000 2.026 443 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 443 K C 1.863 178.391 176.600 -0.120 0.000 1.048 443 K CA 1.752 57.979 56.287 -0.100 0.000 0.929 443 K CB 0.017 32.467 32.500 -0.084 0.000 0.713 443 K HN 0.071 nan 8.250 nan 0.000 0.439 444 V N 0.530 120.345 119.914 -0.165 0.000 2.307 444 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 444 V C 2.276 178.248 176.094 -0.204 0.000 1.045 444 V CA 1.569 63.753 62.300 -0.193 0.000 1.024 444 V CB -0.113 31.540 31.823 -0.284 0.000 0.651 444 V HN 0.168 nan 8.190 nan 0.000 0.449 445 V N -1.490 118.264 119.914 -0.267 0.000 2.535 445 V HA -0.146 3.974 4.120 -0.000 0.000 0.246 445 V C 2.267 178.280 176.094 -0.135 0.000 1.045 445 V CA 1.844 64.011 62.300 -0.221 0.000 1.058 445 V CB -0.126 31.516 31.823 -0.302 0.000 0.689 445 V HN 0.616 nan 8.190 nan 0.000 0.461 446 C N -0.541 118.682 119.300 -0.127 0.000 2.520 446 C HA 0.079 4.539 4.460 -0.000 0.000 0.291 446 C C 2.600 177.550 174.990 -0.066 0.000 1.364 446 C CA 0.089 59.053 59.018 -0.091 0.000 1.781 446 C CB -0.334 27.350 27.740 -0.093 0.000 2.171 446 C HN 0.576 nan 8.230 nan 0.000 0.516 447 E N 1.060 121.218 120.200 -0.070 0.000 2.016 447 E HA -0.179 4.170 4.350 -0.000 0.000 0.190 447 E C 2.019 178.591 176.600 -0.047 0.000 0.985 447 E CA 1.014 57.382 56.400 -0.053 0.000 0.802 447 E CB -0.238 29.429 29.700 -0.054 0.000 0.762 447 E HN 0.639 nan 8.360 nan 0.000 0.448 448 Q N 0.480 120.246 119.800 -0.058 0.000 2.451 448 Q HA 0.016 4.356 4.340 -0.000 0.000 0.206 448 Q C -0.190 175.787 176.000 -0.038 0.000 0.947 448 Q CA 0.155 55.929 55.803 -0.048 0.000 0.937 448 Q CB 0.108 28.811 28.738 -0.059 0.000 1.025 448 Q HN 0.114 nan 8.270 nan 0.000 0.511 449 K N 0.613 120.989 120.400 -0.041 0.000 3.012 449 K HA -0.200 4.120 4.320 -0.000 0.000 0.259 449 K C -0.677 175.918 176.600 -0.009 0.000 0.989 449 K CA 0.287 56.563 56.287 -0.018 0.000 0.728 449 K CB -1.885 30.618 32.500 0.005 0.000 1.260 449 K HN 0.277 nan 8.250 nan 0.000 0.480 450 L N 0.140 121.344 121.223 -0.031 0.000 2.421 450 L HA 0.470 4.810 4.340 -0.000 0.000 0.263 450 L C 0.621 177.492 176.870 0.003 0.000 1.122 450 L CA -0.791 54.037 54.840 -0.020 0.000 0.804 450 L CB 0.890 42.930 42.059 -0.033 0.000 1.150 450 L HN 0.039 nan 8.230 nan 0.000 0.457 451 R N 0.675 121.125 120.500 -0.083 0.000 2.836 451 R HA 0.543 4.883 4.340 -0.000 0.000 0.269 451 R C -2.555 173.399 176.300 -0.576 0.000 1.010 451 R CA -2.257 53.623 56.100 -0.366 0.000 0.930 451 R CB 1.090 31.184 30.300 -0.343 0.000 1.218 451 R HN 0.218 nan 8.270 nan 0.000 0.473 452 P HA 0.095 nan 4.420 nan 0.000 0.269 452 P C -0.840 176.199 177.300 -0.435 0.000 1.215 452 P CA -0.276 62.142 63.100 -1.137 0.000 0.780 452 P CB 0.438 30.821 31.700 -2.196 0.000 0.898 453 N N 1.826 120.448 118.700 -0.130 0.000 2.497 453 N HA 0.116 4.855 4.740 -0.000 0.000 0.268 453 N C -0.829 174.808 175.510 0.212 0.000 1.171 453 N CA 0.195 53.286 53.050 0.068 0.000 0.948 453 N CB -0.135 38.385 38.487 0.055 0.000 1.069 453 N HN 0.236 nan 8.380 nan 0.000 0.460 454 I N 4.912 125.526 120.570 0.073 0.000 2.330 454 I HA 0.293 4.463 4.170 -0.000 0.000 0.286 454 I C -1.927 173.983 176.117 -0.344 0.000 1.025 454 I CA -2.098 59.133 61.300 -0.115 0.000 1.197 454 I CB 1.294 39.373 38.000 0.132 0.000 1.358 454 I HN 0.453 nan 8.210 nan 0.000 0.467 455 P HA 0.012 nan 4.420 nan 0.000 0.266 455 P C 0.429 177.517 177.300 -0.353 0.000 1.195 455 P CA 0.114 62.875 63.100 -0.565 0.000 0.768 455 P CB 0.659 31.856 31.700 -0.839 0.000 0.838 456 N N 3.023 121.624 118.700 -0.166 0.000 2.166 456 N HA -0.194 4.545 4.740 -0.000 0.000 0.186 456 N C 1.672 177.176 175.510 -0.011 0.000 1.019 456 N CA 1.288 54.303 53.050 -0.058 0.000 0.856 456 N CB -0.211 38.258 38.487 -0.031 0.000 0.993 456 N HN 0.346 nan 8.380 nan 0.000 0.426 457 R N -0.911 119.571 120.500 -0.029 0.000 2.170 457 R HA -0.149 4.190 4.340 -0.000 0.000 0.242 457 R C 1.046 177.471 176.300 0.209 0.000 1.145 457 R CA 1.382 57.521 56.100 0.065 0.000 0.984 457 R CB -0.899 29.438 30.300 0.061 0.000 0.869 457 R HN 0.301 nan 8.270 nan 0.000 0.455 458 W N 1.652 122.958 121.300 0.011 0.000 2.611 458 W HA -0.010 4.650 4.660 -0.000 0.000 0.251 458 W C 1.853 178.375 176.519 0.004 0.000 1.265 458 W CA 0.206 57.554 57.345 0.004 0.000 1.295 458 W CB -0.371 29.095 29.460 0.011 0.000 1.129 458 W HN 0.226 nan 8.180 nan 0.000 0.630 459 Q N -0.580 119.347 119.800 0.212 0.000 2.311 459 Q HA -0.047 4.293 4.340 -0.000 0.000 0.203 459 Q C 2.050 178.104 176.000 0.090 0.000 0.954 459 Q CA 1.115 56.995 55.803 0.129 0.000 0.885 459 Q CB -0.656 28.137 28.738 0.091 0.000 0.963 459 Q HN 0.198 nan 8.270 nan 0.000 0.471 460 S N 0.586 116.339 115.700 0.089 0.000 2.335 460 S HA -0.085 4.384 4.470 -0.000 0.000 0.217 460 S C 1.184 175.811 174.600 0.045 0.000 1.032 460 S CA 0.417 58.652 58.200 0.059 0.000 0.985 460 S CB -0.263 62.971 63.200 0.057 0.000 0.896 460 S HN 0.535 nan 8.310 nan 0.000 0.445 461 C N 4.124 123.454 119.300 0.050 0.000 2.624 461 C HA 0.214 4.674 4.460 -0.000 0.000 0.397 461 C C 1.904 176.895 174.990 0.001 0.000 1.331 461 C CA -0.572 58.457 59.018 0.017 0.000 1.716 461 C CB -0.893 26.851 27.740 0.007 0.000 2.452 461 C HN 0.728 nan 8.230 nan 0.000 0.586 462 E N 4.178 124.373 120.200 -0.008 0.000 2.097 462 E HA -0.211 4.138 4.350 -0.000 0.000 0.196 462 E C 2.045 178.620 176.600 -0.043 0.000 1.000 462 E CA 1.878 58.269 56.400 -0.016 0.000 0.804 462 E CB -0.000 29.690 29.700 -0.017 0.000 0.740 462 E HN 0.934 nan 8.360 nan 0.000 0.454 463 A N 0.984 123.762 122.820 -0.069 0.000 1.908 463 A HA -0.164 4.155 4.320 -0.000 0.000 0.218 463 A C 2.134 179.624 177.584 -0.157 0.000 1.181 463 A CA 1.248 53.219 52.037 -0.110 0.000 0.627 463 A CB -0.485 18.440 19.000 -0.125 0.000 0.818 463 A HN 0.329 nan 8.150 nan 0.000 0.445 464 L N -0.621 120.492 121.223 -0.182 0.000 2.217 464 L HA -0.038 4.302 4.340 -0.000 0.000 0.211 464 L C 2.474 179.279 176.870 -0.108 0.000 1.107 464 L CA 1.799 56.462 54.840 -0.294 0.000 0.783 464 L CB -1.325 40.485 42.059 -0.416 0.000 0.919 464 L HN 0.546 nan 8.230 nan 0.000 0.442 465 R N -0.367 120.124 120.500 -0.015 0.000 2.092 465 R HA -0.099 4.240 4.340 -0.000 0.000 0.231 465 R C 2.182 178.488 176.300 0.011 0.000 1.119 465 R CA 1.041 57.167 56.100 0.043 0.000 0.970 465 R CB 0.141 30.466 30.300 0.042 0.000 0.864 465 R HN 0.152 nan 8.270 nan 0.000 0.440 466 V N 0.873 120.769 119.914 -0.029 0.000 2.379 466 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 466 V C 2.458 178.528 176.094 -0.041 0.000 1.044 466 V CA 1.337 63.618 62.300 -0.031 0.000 1.036 466 V CB -0.287 31.510 31.823 -0.043 0.000 0.664 466 V HN 0.327 nan 8.190 nan 0.000 0.453 467 M N 0.115 119.661 119.600 -0.089 0.000 2.080 467 M HA -0.159 4.321 4.480 -0.000 0.000 0.260 467 M C 2.470 178.749 176.300 -0.035 0.000 1.068 467 M CA 2.354 57.594 55.300 -0.100 0.000 1.109 467 M CB -1.459 30.989 32.600 -0.253 0.000 1.342 467 M HN 0.403 nan 8.290 nan 0.000 0.405 468 A N -0.039 122.790 122.820 0.016 0.000 1.908 468 A HA -0.223 4.096 4.320 -0.000 0.000 0.218 468 A C 2.315 179.899 177.584 -0.001 0.000 1.181 468 A CA 2.146 54.260 52.037 0.129 0.000 0.627 468 A CB -0.703 18.473 19.000 0.294 0.000 0.818 468 A HN 0.521 nan 8.150 nan 0.000 0.445 469 K N -0.434 119.962 120.400 -0.005 0.000 2.097 469 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 469 K C 1.779 178.320 176.600 -0.099 0.000 1.050 469 K CA 1.328 57.594 56.287 -0.034 0.000 0.938 469 K CB -0.278 32.221 32.500 -0.002 0.000 0.718 469 K HN 0.522 nan 8.250 nan 0.000 0.442 470 I N 0.742 121.261 120.570 -0.084 0.000 2.202 470 I HA -0.310 3.859 4.170 -0.000 0.000 0.242 470 I C 2.373 178.307 176.117 -0.304 0.000 1.091 470 I CA 1.225 62.462 61.300 -0.105 0.000 1.368 470 I CB -0.177 37.849 38.000 0.043 0.000 1.058 470 I HN 0.233 nan 8.210 nan 0.000 0.410 471 M N -0.071 119.289 119.600 -0.401 0.000 2.073 471 M HA -0.267 4.212 4.480 -0.000 0.000 0.258 471 M C 2.496 177.996 176.300 -1.333 0.000 1.070 471 M CA 2.011 56.706 55.300 -1.008 0.000 1.103 471 M CB -0.567 31.454 32.600 -0.965 0.000 1.321 471 M HN 0.078 nan 8.290 nan 0.000 0.405 472 R N 0.112 120.175 120.500 -0.728 0.000 2.091 472 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 472 R C 1.978 177.879 176.300 -0.665 0.000 1.136 472 R CA 1.251 57.065 56.100 -0.477 0.000 0.959 472 R CB -0.328 29.850 30.300 -0.204 0.000 0.856 472 R HN 0.450 nan 8.270 nan 0.000 0.437 473 E N -0.336 119.545 120.200 -0.531 0.000 2.418 473 E HA -0.133 4.217 4.350 -0.000 0.000 0.197 473 E C 1.654 178.036 176.600 -0.363 0.000 1.026 473 E CA 0.690 56.815 56.400 -0.458 0.000 0.862 473 E CB 0.031 29.659 29.700 -0.121 0.000 0.799 473 E HN 0.407 nan 8.360 nan 0.000 0.518 474 C N -0.290 118.753 119.300 -0.429 0.000 2.735 474 C HA 0.072 4.532 4.460 -0.000 0.000 0.271 474 C C 1.533 176.563 174.990 0.066 0.000 1.281 474 C CA -0.571 58.312 59.018 -0.225 0.000 1.719 474 C CB -0.696 26.820 27.740 -0.374 0.000 2.024 474 C HN 0.498 nan 8.230 nan 0.000 0.566 475 W N -0.297 120.900 121.300 -0.171 0.000 3.316 475 W HA 0.340 4.999 4.660 -0.001 0.000 0.327 475 W C 0.207 176.776 176.519 0.084 0.000 1.232 475 W CA -1.155 56.195 57.345 0.007 0.000 1.805 475 W CB -1.440 27.986 29.460 -0.056 0.000 1.090 475 W HN 0.271 nan 8.180 nan 0.000 0.654 476 Y N 1.023 121.509 120.300 0.310 0.000 2.702 476 Y HA 0.122 4.672 4.550 -0.001 0.000 0.336 476 Y C 1.796 177.788 175.900 0.152 0.000 1.235 476 Y CA 0.402 58.616 58.100 0.189 0.000 1.492 476 Y CB 0.219 38.750 38.460 0.117 0.000 1.308 476 Y HN -0.025 nan 8.280 nan 0.000 0.589 477 A N 2.420 125.401 122.820 0.268 0.000 1.972 477 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 477 A C 1.238 178.873 177.584 0.085 0.000 1.169 477 A CA 1.035 53.143 52.037 0.120 0.000 0.635 477 A CB -0.404 18.638 19.000 0.070 0.000 0.810 477 A HN 0.716 nan 8.150 nan 0.000 0.446 478 N N 0.700 119.464 118.700 0.108 0.000 2.439 478 N HA 0.189 4.928 4.740 -0.000 0.000 0.243 478 N C 1.209 176.766 175.510 0.079 0.000 1.088 478 N CA 0.601 53.680 53.050 0.049 0.000 0.940 478 N CB 0.923 39.407 38.487 -0.006 0.000 1.180 478 N HN 0.159 nan 8.380 nan 0.000 0.505 479 G N 3.116 111.944 108.800 0.046 0.000 2.503 479 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.221 479 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.221 479 G C 1.272 176.201 174.900 0.048 0.000 1.131 479 G CA 1.104 46.233 45.100 0.049 0.000 0.756 479 G HN 0.677 nan 8.290 nan 0.000 0.572 480 A N 0.439 123.268 122.820 0.016 0.000 2.121 480 A HA 0.466 4.785 4.320 -0.000 0.000 0.218 480 A C 2.518 180.111 177.584 0.016 0.000 1.154 480 A CA 1.768 53.807 52.037 0.003 0.000 0.679 480 A CB -0.273 18.714 19.000 -0.021 0.000 0.795 480 A HN 0.781 nan 8.150 nan 0.000 0.458 481 A N -0.541 122.294 122.820 0.025 0.000 2.238 481 A HA 0.231 4.551 4.320 -0.000 0.000 0.210 481 A C 1.193 178.906 177.584 0.215 0.000 1.179 481 A CA -0.319 51.714 52.037 -0.006 0.000 0.827 481 A CB -0.044 18.775 19.000 -0.302 0.000 0.856 481 A HN 0.496 nan 8.150 nan 0.000 0.488 482 R N -0.210 120.444 120.500 0.256 0.000 2.641 482 R HA 0.421 4.760 4.340 -0.000 0.000 0.269 482 R C -0.318 176.070 176.300 0.147 0.000 1.074 482 R CA -0.379 55.874 56.100 0.256 0.000 1.133 482 R CB 0.419 30.834 30.300 0.191 0.000 1.029 482 R HN 0.325 nan 8.270 nan 0.000 0.488 483 L N 0.439 121.724 121.223 0.104 0.000 2.476 483 L HA 0.068 4.407 4.340 -0.000 0.000 0.264 483 L C 0.978 177.884 176.870 0.060 0.000 1.224 483 L CA 0.391 55.271 54.840 0.066 0.000 0.821 483 L CB 0.376 42.452 42.059 0.027 0.000 1.101 483 L HN 0.546 nan 8.230 nan 0.000 0.488 484 T N 0.032 114.622 114.554 0.060 0.000 2.907 484 T HA 0.368 4.717 4.350 -0.000 0.000 0.284 484 T C 0.906 175.648 174.700 0.068 0.000 1.004 484 T CA 0.076 62.222 62.100 0.076 0.000 1.063 484 T CB 1.770 70.681 68.868 0.072 0.000 0.992 484 T HN 0.692 nan 8.240 nan 0.000 0.483 485 A N 3.618 126.493 122.820 0.093 0.000 1.940 485 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 485 A C 2.224 179.833 177.584 0.041 0.000 1.176 485 A CA 1.325 53.385 52.037 0.037 0.000 0.631 485 A CB -0.784 18.199 19.000 -0.029 0.000 0.814 485 A HN 0.823 nan 8.150 nan 0.000 0.446 486 L N -1.177 120.082 121.223 0.060 0.000 2.017 486 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 486 L C 2.818 179.719 176.870 0.051 0.000 1.073 486 L CA 2.076 56.949 54.840 0.056 0.000 0.745 486 L CB -0.342 41.754 42.059 0.063 0.000 0.894 486 L HN 0.515 nan 8.230 nan 0.000 0.432 487 R N 0.404 120.934 120.500 0.051 0.000 2.083 487 R HA -0.190 4.150 4.340 -0.000 0.000 0.237 487 R C 2.135 178.463 176.300 0.047 0.000 1.137 487 R CA 1.719 57.846 56.100 0.045 0.000 0.951 487 R CB -0.407 29.919 30.300 0.045 0.000 0.851 487 R HN 0.353 nan 8.270 nan 0.000 0.434 488 I N 0.867 121.468 120.570 0.052 0.000 2.286 488 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 488 I C 2.485 178.652 176.117 0.082 0.000 1.115 488 I CA 1.041 62.386 61.300 0.076 0.000 1.392 488 I CB -0.403 37.651 38.000 0.090 0.000 1.065 488 I HN 0.199 nan 8.210 nan 0.000 0.418 489 K N 1.845 122.286 120.400 0.067 0.000 2.026 489 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 489 K C 1.984 178.607 176.600 0.040 0.000 1.048 489 K CA 1.721 58.041 56.287 0.056 0.000 0.929 489 K CB -0.113 32.417 32.500 0.051 0.000 0.713 489 K HN 0.312 nan 8.250 nan 0.000 0.439 490 K N -0.222 120.201 120.400 0.038 0.000 1.985 490 K HA -0.121 4.198 4.320 -0.000 0.000 0.210 490 K C 2.211 178.823 176.600 0.020 0.000 1.047 490 K CA 1.992 58.296 56.287 0.028 0.000 0.932 490 K CB -0.546 31.972 32.500 0.030 0.000 0.716 490 K HN 0.357 nan 8.250 nan 0.000 0.439 491 T N 0.729 115.298 114.554 0.024 0.000 2.881 491 T HA -0.113 4.236 4.350 -0.000 0.000 0.270 491 T C 1.821 176.523 174.700 0.003 0.000 1.068 491 T CA 0.787 62.896 62.100 0.015 0.000 1.131 491 T CB -0.055 68.824 68.868 0.019 0.000 0.871 491 T HN -0.037 nan 8.240 nan 0.000 0.479 492 L N 1.070 122.297 121.223 0.007 0.000 2.156 492 L HA 0.233 4.572 4.340 -0.000 0.000 0.208 492 L C 2.884 179.738 176.870 -0.027 0.000 1.095 492 L CA 1.226 56.054 54.840 -0.020 0.000 0.770 492 L CB -0.976 41.073 42.059 -0.017 0.000 0.914 492 L HN 0.281 nan 8.230 nan 0.000 0.439 493 S N -1.021 114.673 115.700 -0.010 0.000 2.368 493 S HA -0.216 4.253 4.470 -0.000 0.000 0.224 493 S C 1.806 176.398 174.600 -0.014 0.000 1.029 493 S CA 1.220 59.413 58.200 -0.011 0.000 0.988 493 S CB -0.064 63.137 63.200 0.002 0.000 0.838 493 S HN 0.491 nan 8.310 nan 0.000 0.462 494 Q N 1.419 121.213 119.800 -0.009 0.000 2.030 494 Q HA -0.100 4.240 4.340 -0.000 0.000 0.204 494 Q C 2.037 178.026 176.000 -0.019 0.000 0.986 494 Q CA 1.513 57.310 55.803 -0.010 0.000 0.843 494 Q CB -0.740 27.995 28.738 -0.004 0.000 0.904 494 Q HN 0.413 nan 8.270 nan 0.000 0.420 495 L N 0.098 121.305 121.223 -0.026 0.000 2.042 495 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 495 L C 2.359 179.202 176.870 -0.044 0.000 1.076 495 L CA 2.430 57.247 54.840 -0.038 0.000 0.749 495 L CB -1.190 40.838 42.059 -0.052 0.000 0.893 495 L HN 0.366 nan 8.230 nan 0.000 0.432 496 S N -1.446 114.226 115.700 -0.046 0.000 2.442 496 S HA -0.186 4.284 4.470 -0.000 0.000 0.236 496 S C 1.851 176.428 174.600 -0.038 0.000 1.007 496 S CA 1.320 59.491 58.200 -0.049 0.000 0.965 496 S CB -0.175 62.995 63.200 -0.050 0.000 0.773 496 S HN 0.697 nan 8.310 nan 0.000 0.504 497 Q N -0.324 119.459 119.800 -0.029 0.000 2.398 497 Q HA 0.149 4.489 4.340 -0.000 0.000 0.204 497 Q C 1.533 177.520 176.000 -0.023 0.000 0.932 497 Q CA 0.414 56.203 55.803 -0.024 0.000 0.916 497 Q CB 0.102 28.830 28.738 -0.017 0.000 1.024 497 Q HN 0.626 nan 8.270 nan 0.000 0.504 498 Q N 0.225 120.010 119.800 -0.025 0.000 2.365 498 Q HA 0.007 4.346 4.340 -0.000 0.000 0.203 498 Q C 0.015 175.999 176.000 -0.027 0.000 0.929 498 Q CA 0.447 56.237 55.803 -0.023 0.000 0.948 498 Q CB 0.554 29.279 28.738 -0.021 0.000 1.043 498 Q HN 0.303 nan 8.270 nan 0.000 0.505 499 E N -0.314 119.867 120.200 -0.032 0.000 3.085 499 E HA 0.208 4.558 4.350 -0.000 0.000 0.179 499 E C 0.096 176.674 176.600 -0.036 0.000 0.951 499 E CA -0.100 56.279 56.400 -0.036 0.000 1.326 499 E CB 1.226 30.899 29.700 -0.045 0.000 1.043 499 E HN 0.332 nan 8.360 nan 0.000 0.457 500 G N 0.000 108.781 108.800 -0.031 0.000 5.446 500 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 500 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 500 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 500 G HN 0.000 nan 8.290 nan 0.000 0.925