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_B 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 -0.188 114.428 114.554 0.104 0.000 2.849 176 T HA 0.474 4.816 4.350 -0.014 0.000 0.284 176 T C 1.221 175.983 174.700 0.105 0.000 1.004 176 T CA -0.802 61.370 62.100 0.119 0.000 1.021 176 T CB 0.496 69.408 68.868 0.073 0.000 1.013 176 T HN 0.465 nan 8.240 nan 0.000 0.527 177 L N 0.586 121.855 121.223 0.076 0.000 2.191 177 L HA 0.067 4.399 4.340 -0.014 0.000 0.212 177 L C 2.562 179.400 176.870 -0.052 0.000 1.103 177 L CA 1.713 56.513 54.840 -0.067 0.000 0.769 177 L CB -1.152 40.823 42.059 -0.140 0.000 0.908 177 L HN 0.893 nan 8.230 nan 0.000 0.438 178 K N -0.983 119.415 120.400 -0.003 0.000 2.167 178 K HA -0.121 4.190 4.320 -0.014 0.000 0.203 178 K C 1.591 178.227 176.600 0.059 0.000 1.052 178 K CA 1.059 57.355 56.287 0.015 0.000 0.956 178 K CB 0.080 32.590 32.500 0.017 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 0.065 0.000 2.084 179 D HA -0.181 4.451 4.640 -0.014 0.000 0.194 179 D C 1.971 178.343 176.300 0.120 0.000 0.990 179 D CA 0.852 54.914 54.000 0.104 0.000 0.826 179 D CB -0.144 40.707 40.800 0.085 0.000 0.971 179 D HN 0.116 nan 8.370 nan 0.000 0.453 180 L N 1.417 122.679 121.223 0.064 0.000 1.990 180 L HA -0.177 4.155 4.340 -0.014 0.000 0.213 180 L C 2.398 179.271 176.870 0.005 0.000 1.072 180 L CA 1.347 56.203 54.840 0.026 0.000 0.755 180 L CB -0.635 41.410 42.059 -0.024 0.000 0.889 180 L HN 0.029 nan 8.230 nan 0.000 0.432 181 I N -2.137 118.432 120.570 -0.002 0.000 2.335 181 I HA -0.362 3.800 4.170 -0.014 0.000 0.251 181 I C 2.309 178.448 176.117 0.037 0.000 1.129 181 I CA 1.451 62.749 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 0.343 nan 8.210 nan 0.000 0.424 182 Y N 1.837 122.131 120.300 -0.011 0.000 2.220 182 Y HA -0.227 4.315 4.550 -0.014 0.000 0.291 182 Y C 2.198 178.099 175.900 0.001 0.000 1.129 182 Y CA 1.512 59.612 58.100 -0.000 0.000 1.161 182 Y CB -0.249 38.212 38.460 0.002 0.000 0.997 182 Y HN 0.175 nan 8.280 nan 0.000 0.522 183 D N 0.027 120.381 120.400 -0.075 0.000 2.144 183 D HA -0.184 4.448 4.640 -0.014 0.000 0.199 183 D C 1.820 178.029 176.300 -0.153 0.000 0.984 183 D CA 1.657 55.584 54.000 -0.122 0.000 0.834 183 D CB -0.327 40.477 40.800 0.006 0.000 0.955 183 D HN 0.438 nan 8.370 nan 0.000 0.465 184 M N 0.464 120.000 119.600 -0.107 0.000 2.628 184 M HA 0.017 4.489 4.480 -0.014 0.000 0.232 184 M C 0.230 176.466 176.300 -0.106 0.000 1.128 184 M CA 0.325 55.572 55.300 -0.088 0.000 1.040 184 M CB 0.122 32.688 32.600 -0.056 0.000 1.608 184 M HN -0.262 nan 8.290 nan 0.000 0.507 185 T N 1.518 115.969 114.554 -0.172 0.000 2.901 185 T HA 0.218 4.560 4.350 -0.014 0.000 0.301 185 T C 0.213 174.832 174.700 -0.136 0.000 1.012 185 T CA 0.421 62.429 62.100 -0.153 0.000 1.135 185 T CB 0.764 69.501 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 -0.081 0.000 2.900 186 T HA 0.407 4.749 4.350 -0.014 0.000 0.303 186 T C -0.087 174.589 174.700 -0.040 0.000 1.142 186 T CA -0.981 61.082 62.100 -0.062 0.000 1.007 186 T CB 1.430 70.270 68.868 -0.047 0.000 1.156 186 T HN 0.661 nan 8.240 nan 0.000 0.490 187 S N 0.941 116.622 115.700 -0.032 0.000 2.596 187 S HA 0.406 4.868 4.470 -0.014 0.000 0.298 187 S C 1.460 176.048 174.600 -0.019 0.000 1.255 187 S CA 0.439 58.627 58.200 -0.020 0.000 1.083 187 S CB -0.142 63.049 63.200 -0.016 0.000 0.837 187 S HN 1.707 nan 8.310 nan 0.000 0.499 188 G N 2.274 111.064 108.800 -0.016 0.000 2.253 188 G HA2 -0.222 3.730 3.960 -0.014 0.000 0.209 188 G HA3 -0.222 3.730 3.960 -0.014 0.000 0.209 188 G C 0.196 175.086 174.900 -0.015 0.000 0.997 188 G CA -0.046 45.044 45.100 -0.017 0.000 0.640 188 G HN 1.740 nan 8.290 nan 0.000 0.496 189 S N 0.399 116.091 115.700 -0.013 0.000 2.617 189 S HA 0.738 5.200 4.470 -0.014 0.000 0.269 189 S C 0.991 175.596 174.600 0.009 0.000 1.292 189 S CA 0.412 58.608 58.200 -0.006 0.000 1.010 189 S CB 1.875 65.068 63.200 -0.012 0.000 0.944 189 S HN 1.528 nan 8.310 nan 0.000 0.536 190 G N 0.377 109.191 108.800 0.024 0.000 2.543 190 G HA2 0.400 4.352 3.960 -0.014 0.000 0.267 190 G HA3 0.400 4.352 3.960 -0.014 0.000 0.267 190 G C 0.762 175.717 174.900 0.092 0.000 1.406 190 G CA -0.434 44.689 45.100 0.038 0.000 1.048 190 G HN 0.698 nan 8.290 nan 0.000 0.548 191 S N -0.698 115.084 115.700 0.137 0.000 2.382 191 S HA 0.023 4.485 4.470 -0.014 0.000 0.228 191 S C 1.496 176.247 174.600 0.251 0.000 1.027 191 S CA 1.184 59.512 58.200 0.213 0.000 0.991 191 S CB -0.273 63.097 63.200 0.285 0.000 0.823 191 S HN 0.849 nan 8.310 nan 0.000 0.469 192 G N 0.301 109.320 108.800 0.365 0.000 2.940 192 G HA2 0.628 4.580 3.960 -0.014 0.000 0.164 192 G HA3 0.628 4.580 3.960 -0.014 0.000 0.164 192 G C -0.387 174.529 174.900 0.027 0.000 1.326 192 G CA -0.871 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 1.323 122.496 121.223 -0.083 0.000 2.472 193 L HA 0.262 4.594 4.340 -0.014 0.000 0.260 193 L C -1.946 174.908 176.870 -0.026 0.000 1.209 193 L CA -1.360 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 0.427 177.720 177.300 -0.012 0.000 1.223 194 P CA -0.446 62.645 63.100 -0.016 0.000 0.785 194 P CB 0.535 32.221 31.700 -0.024 0.000 0.923 195 L N 3.002 124.223 121.223 -0.003 0.000 1.987 195 L HA -0.272 4.059 4.340 -0.014 0.000 0.230 195 L C 1.779 178.647 176.870 -0.005 0.000 1.089 195 L CA 2.363 57.204 54.840 0.002 0.000 0.802 195 L CB -1.555 40.505 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 -0.151 4.181 4.340 -0.014 0.000 0.210 196 L C 2.387 179.246 176.870 -0.019 0.000 1.092 196 L CA 1.268 56.101 54.840 -0.010 0.000 0.759 196 L CB -0.976 41.079 42.059 -0.007 0.000 0.903 196 L HN 0.190 nan 8.230 nan 0.000 0.435 197 V N -1.203 118.694 119.914 -0.028 0.000 2.626 197 V HA -0.254 3.857 4.120 -0.014 0.000 0.252 197 V C 2.417 178.467 176.094 -0.073 0.000 1.067 197 V CA 1.134 63.407 62.300 -0.044 0.000 1.081 197 V CB -0.615 31.174 31.823 -0.057 0.000 0.686 197 V HN 0.518 nan 8.190 nan 0.000 0.468 198 Q N -0.049 119.712 119.800 -0.065 0.000 2.084 198 Q HA -0.249 4.082 4.340 -0.014 0.000 0.202 198 Q C 2.491 178.455 176.000 -0.060 0.000 0.978 198 Q CA 1.930 57.685 55.803 -0.079 0.000 0.844 198 Q CB -0.222 28.494 28.738 -0.037 0.000 0.898 198 Q HN 0.555 nan 8.270 nan 0.000 0.426 199 R N -0.041 120.436 120.500 -0.038 0.000 2.090 199 R HA -0.094 4.237 4.340 -0.014 0.000 0.228 199 R C 2.172 178.446 176.300 -0.043 0.000 1.110 199 R CA 1.581 57.653 56.100 -0.047 0.000 0.973 199 R CB -0.108 30.168 30.300 -0.040 0.000 0.869 199 R HN 0.138 nan 8.270 nan 0.000 0.440 200 T N 1.220 115.761 114.554 -0.023 0.000 2.635 200 T HA -0.179 4.163 4.350 -0.014 0.000 0.267 200 T C 1.747 176.479 174.700 0.053 0.000 1.040 200 T CA 1.842 63.953 62.100 0.017 0.000 1.156 200 T CB -0.136 68.750 68.868 0.030 0.000 0.863 200 T HN 0.207 nan 8.240 nan 0.000 0.430 201 I N 0.868 121.427 120.570 -0.019 0.000 2.286 201 I HA -0.111 4.051 4.170 -0.014 0.000 0.245 201 I C 2.943 179.067 176.117 0.012 0.000 1.104 201 I CA 0.932 62.185 61.300 -0.077 0.000 1.397 201 I CB -0.567 37.155 38.000 -0.463 0.000 1.072 201 I HN 0.197 nan 8.210 nan 0.000 0.417 202 A N 1.130 123.939 122.820 -0.018 0.000 1.917 202 A HA -0.210 4.102 4.320 -0.014 0.000 0.219 202 A C 2.296 179.843 177.584 -0.063 0.000 1.182 202 A CA 1.515 53.571 52.037 0.033 0.000 0.633 202 A CB -0.474 18.507 19.000 -0.031 0.000 0.819 202 A HN 0.288 nan 8.150 nan 0.000 0.448 203 R N -0.653 119.786 120.500 -0.101 0.000 2.189 203 R HA -0.015 4.317 4.340 -0.014 0.000 0.218 203 R C 1.344 177.648 176.300 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 -0.110 0.000 0.883 203 R HN 0.527 nan 8.270 nan 0.000 0.457 204 T N 0.854 115.482 114.554 0.124 0.000 3.081 204 T HA 0.242 4.584 4.350 -0.014 0.000 0.250 204 T C 1.023 175.871 174.700 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 69.197 68.868 0.289 0.000 0.962 204 T HN 0.033 nan 8.240 nan 0.000 0.516 205 I N 2.297 123.051 120.570 0.307 0.000 2.588 205 I HA 0.098 4.260 4.170 -0.014 0.000 0.283 205 I C -0.176 176.084 176.117 0.239 0.000 1.119 205 I CA -0.285 61.213 61.300 0.330 0.000 1.419 205 I CB 0.930 39.171 38.000 0.401 0.000 1.394 205 I HN -0.120 nan 8.210 nan 0.000 0.562 206 V N 7.739 127.753 119.914 0.166 0.000 2.318 206 V HA 0.255 4.367 4.120 -0.014 0.000 0.271 206 V C 0.367 176.521 176.094 0.100 0.000 1.030 206 V CA -0.629 61.738 62.300 0.112 0.000 0.844 206 V CB 0.841 32.702 31.823 0.063 0.000 1.015 206 V HN 0.464 nan 8.190 nan 0.000 0.460 207 L N 4.664 125.941 121.223 0.090 0.000 2.453 207 L HA 0.169 4.501 4.340 -0.014 0.000 0.272 207 L C 1.164 178.119 176.870 0.142 0.000 1.182 207 L CA 0.107 54.992 54.840 0.074 0.000 0.858 207 L CB 0.636 42.632 42.059 -0.105 0.000 1.120 207 L HN 0.696 nan 8.230 nan 0.000 0.474 208 Q N 2.056 121.976 119.800 0.200 0.000 2.622 208 Q HA 0.224 4.555 4.340 -0.014 0.000 0.208 208 Q C -0.311 175.822 176.000 0.223 0.000 0.911 208 Q CA 0.683 56.580 55.803 0.157 0.000 0.893 208 Q CB 0.645 29.413 28.738 0.051 0.000 1.124 208 Q HN 0.693 nan 8.270 nan 0.000 0.634 209 E N -0.010 120.312 120.200 0.203 0.000 2.366 209 E HA 0.381 4.723 4.350 -0.014 0.000 0.278 209 E C -1.378 175.008 176.600 -0.357 0.000 0.923 209 E CA -0.421 55.981 56.400 0.003 0.000 0.761 209 E CB 2.026 31.696 29.700 -0.050 0.000 1.231 209 E HN -0.062 nan 8.360 nan 0.000 0.443 210 S N 1.576 116.722 115.700 -0.924 0.000 2.531 210 S HA 0.194 4.656 4.470 -0.014 0.000 0.279 210 S C 0.598 174.856 174.600 -0.571 0.000 1.305 210 S CA -0.189 57.200 58.200 -1.353 0.000 1.058 210 S CB 0.149 62.633 63.200 -1.193 0.000 0.899 210 S HN 0.601 nan 8.310 nan 0.000 0.493 211 I N 3.773 124.088 120.570 -0.424 0.000 2.729 211 I HA 0.330 4.492 4.170 -0.014 0.000 0.256 211 I C 1.302 177.340 176.117 -0.132 0.000 1.115 211 I CA 0.165 61.366 61.300 -0.165 0.000 1.446 211 I CB 0.053 38.040 38.000 -0.021 0.000 1.176 211 I HN 0.703 nan 8.210 nan 0.000 0.446 212 G N 0.869 109.578 108.800 -0.152 0.000 2.733 212 G HA2 0.476 4.428 3.960 -0.014 0.000 0.297 212 G HA3 0.476 4.428 3.960 -0.014 0.000 0.297 212 G C -1.064 173.779 174.900 -0.095 0.000 1.422 212 G CA -0.509 44.538 45.100 -0.088 0.000 0.942 212 G HN -0.052 nan 8.290 nan 0.000 0.510 213 K N 1.641 122.003 120.400 -0.062 0.000 2.533 213 K HA 0.395 4.707 4.320 -0.014 0.000 0.207 213 K C 0.816 177.404 176.600 -0.020 0.000 1.052 213 K CA -0.559 55.704 56.287 -0.039 0.000 1.030 213 K CB 1.579 34.057 32.500 -0.036 0.000 1.522 213 K HN 0.586 nan 8.250 nan 0.000 0.543 214 G N 0.708 109.502 108.800 -0.009 0.000 2.611 214 G HA2 -0.027 3.924 3.960 -0.014 0.000 0.273 214 G HA3 -0.027 3.924 3.960 -0.014 0.000 0.273 214 G C 0.715 175.599 174.900 -0.027 0.000 1.305 214 G CA -0.459 44.646 45.100 0.008 0.000 1.010 214 G HN 0.505 nan 8.290 nan 0.000 0.509 215 R N -1.002 119.462 120.500 -0.061 0.000 2.120 215 R HA -0.067 4.265 4.340 -0.014 0.000 0.234 215 R C 0.301 176.307 176.300 -0.490 0.000 1.123 215 R CA 1.056 56.964 56.100 -0.320 0.000 0.975 215 R CB -0.172 29.825 30.300 -0.505 0.000 0.866 215 R HN 0.409 nan 8.270 nan 0.000 0.446 216 F N 0.966 120.915 119.950 -0.001 0.000 2.461 216 F HA 0.399 4.916 4.527 -0.016 0.000 0.321 216 F C 0.930 176.640 175.800 -0.151 0.000 1.203 216 F CA -0.236 57.759 58.000 -0.009 0.000 1.238 216 F CB 0.616 39.638 39.000 0.038 0.000 1.528 216 F HN 0.149 nan 8.300 nan 0.000 0.554 217 G N 0.807 109.623 108.800 0.027 0.000 2.814 217 G HA2 -0.196 3.756 3.960 -0.014 0.000 0.677 217 G HA3 -0.196 3.756 3.960 -0.014 0.000 0.677 217 G C -0.559 174.338 174.900 -0.004 0.000 1.429 217 G CA -1.077 44.032 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 4.840 4.350 -0.014 0.000 0.265 218 E C -0.097 176.566 176.600 0.105 0.000 1.064 218 E CA -0.642 55.814 56.400 0.093 0.000 0.886 218 E CB 1.828 31.686 29.700 0.262 0.000 1.036 218 E HN 0.426 nan 8.360 nan 0.000 0.413 219 V N 2.615 122.530 119.914 0.003 0.000 2.409 219 V HA 0.288 4.399 4.120 -0.014 0.000 0.291 219 V C -1.094 174.972 176.094 -0.046 0.000 1.020 219 V CA -0.754 61.570 62.300 0.041 0.000 0.848 219 V CB 0.549 32.385 31.823 0.021 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 5.335 4.660 0.005 0.000 0.340 220 W C 0.236 176.706 176.519 -0.082 0.000 1.060 220 W CA -0.887 56.407 57.345 -0.086 0.000 1.218 220 W CB 1.341 30.713 29.460 -0.146 0.000 1.410 220 W HN 0.423 nan 8.180 nan 0.000 0.528 221 R N 1.648 122.210 120.500 0.103 0.000 2.265 221 R HA 0.678 5.010 4.340 -0.014 0.000 0.314 221 R C 0.010 176.298 176.300 -0.021 0.000 1.053 221 R CA -0.096 55.950 56.100 -0.088 0.000 0.931 221 R CB 0.273 30.423 30.300 -0.250 0.000 1.024 221 R HN 0.707 nan 8.270 nan 0.000 0.457 222 G N 2.875 111.639 108.800 -0.060 0.000 2.605 222 G HA2 0.423 4.374 3.960 -0.014 0.000 0.296 222 G HA3 0.423 4.374 3.960 -0.014 0.000 0.296 222 G C -1.422 173.479 174.900 0.001 0.000 1.304 222 G CA -0.776 44.328 45.100 0.007 0.000 0.941 222 G HN 0.497 nan 8.290 nan 0.000 0.475 223 K N -0.526 119.906 120.400 0.055 0.000 2.318 223 K HA 0.418 4.730 4.320 -0.014 0.000 0.249 223 K C -1.901 174.805 176.600 0.177 0.000 0.942 223 K CA -0.688 55.644 56.287 0.076 0.000 0.808 223 K CB 3.037 35.552 32.500 0.024 0.000 1.189 223 K HN 0.493 nan 8.250 nan 0.000 0.428 224 W N 3.640 124.939 121.300 -0.001 0.000 2.499 224 W HA 0.284 4.934 4.660 -0.016 0.000 0.320 224 W C -0.471 176.049 176.519 0.001 0.000 1.010 224 W CA -0.490 56.860 57.345 0.008 0.000 1.267 224 W CB 0.752 30.218 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 4.100 4.340 -0.014 0.000 0.253 225 R C 1.166 177.311 176.300 -0.259 0.000 0.987 225 R CA 1.351 57.094 56.100 -0.594 0.000 0.666 225 R CB -1.592 28.058 30.300 -1.084 0.000 1.072 225 R HN 1.354 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 3.537 3.960 -0.014 0.000 0.237 226 G HA3 -0.415 3.537 3.960 -0.014 0.000 0.237 226 G C 0.073 174.977 174.900 0.006 0.000 1.113 226 G CA 0.480 45.549 45.100 -0.052 0.000 0.655 226 G HN 0.541 nan 8.290 nan 0.000 0.513 227 E N 1.845 122.083 120.200 0.062 0.000 2.376 227 E HA 0.339 4.681 4.350 -0.014 0.000 0.266 227 E C 0.186 176.841 176.600 0.092 0.000 1.009 227 E CA -0.167 56.298 56.400 0.109 0.000 0.902 227 E CB 0.203 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 2.025 122.247 120.200 0.037 0.000 2.360 228 E HA 0.217 4.559 4.350 -0.014 0.000 0.269 228 E C -0.738 175.864 176.600 0.003 0.000 1.022 228 E CA -0.209 56.165 56.400 -0.043 0.000 0.887 228 E CB 1.798 31.424 29.700 -0.124 0.000 0.990 228 E HN 0.160 nan 8.360 nan 0.000 0.426 229 V N 1.233 121.126 119.914 -0.035 0.000 3.181 229 V HA 0.721 4.833 4.120 -0.014 0.000 0.308 229 V C -1.545 174.563 176.094 0.022 0.000 1.214 229 V CA -0.598 61.716 62.300 0.023 0.000 1.053 229 V CB 2.249 34.095 31.823 0.038 0.000 1.069 229 V HN 0.746 nan 8.190 nan 0.000 0.441 230 A N 2.678 125.544 122.820 0.076 0.000 2.318 230 A HA 0.837 5.149 4.320 -0.014 0.000 0.324 230 A C -1.306 176.309 177.584 0.052 0.000 1.170 230 A CA -0.473 51.632 52.037 0.114 0.000 0.810 230 A CB 1.586 20.699 19.000 0.188 0.000 1.198 230 A HN 0.948 nan 8.150 nan 0.000 0.484 231 V N 3.086 123.012 119.914 0.020 0.000 2.376 231 V HA 0.351 4.462 4.120 -0.014 0.000 0.287 231 V C 0.038 176.104 176.094 -0.047 0.000 1.015 231 V CA -0.633 61.607 62.300 -0.101 0.000 0.834 231 V CB 1.377 32.939 31.823 -0.436 0.000 1.001 231 V HN 0.896 nan 8.190 nan 0.000 0.428 232 K N 5.387 125.820 120.400 0.054 0.000 2.234 232 K HA 0.607 4.919 4.320 -0.014 0.000 0.277 232 K C -0.941 175.723 176.600 0.106 0.000 1.038 232 K CA -0.524 55.807 56.287 0.072 0.000 0.888 232 K CB 0.935 33.491 32.500 0.093 0.000 1.091 232 K HN 0.641 nan 8.250 nan 0.000 0.467 233 I N 5.780 126.364 120.570 0.024 0.000 2.328 233 I HA 0.211 4.373 4.170 -0.014 0.000 0.287 233 I C -0.522 175.704 176.117 0.181 0.000 1.012 233 I CA -0.793 60.560 61.300 0.088 0.000 1.195 233 I CB 0.455 38.433 38.000 -0.036 0.000 1.350 233 I HN 0.430 nan 8.210 nan 0.000 0.464 234 F N 3.654 123.702 119.950 0.164 0.000 2.382 234 F HA 0.293 4.814 4.527 -0.010 0.000 0.331 234 F C 1.142 177.023 175.800 0.135 0.000 1.121 234 F CA -0.313 57.801 58.000 0.191 0.000 1.183 234 F CB 1.122 40.270 39.000 0.246 0.000 1.207 234 F HN 0.407 nan 8.300 nan 0.000 0.555 235 S N -0.034 115.864 115.700 0.330 0.000 2.646 235 S HA 0.256 4.717 4.470 -0.014 0.000 0.276 235 S C 0.995 175.726 174.600 0.218 0.000 1.222 235 S CA -0.561 57.777 58.200 0.230 0.000 1.014 235 S CB 1.401 64.706 63.200 0.175 0.000 0.991 235 S HN 0.586 nan 8.310 nan 0.000 0.533 236 S N 1.355 117.149 115.700 0.157 0.000 2.406 236 S HA -0.269 4.192 4.470 -0.014 0.000 0.242 236 S C 1.943 176.636 174.600 0.155 0.000 1.079 236 S CA 1.947 60.222 58.200 0.126 0.000 1.133 236 S CB -0.537 62.726 63.200 0.104 0.000 1.005 236 S HN 0.708 nan 8.310 nan 0.000 0.443 237 R N 0.685 121.286 120.500 0.168 0.000 2.159 237 R HA -0.102 4.230 4.340 -0.014 0.000 0.237 237 R C 1.053 177.522 176.300 0.281 0.000 1.131 237 R CA 1.333 57.548 56.100 0.192 0.000 0.982 237 R CB -0.191 30.197 30.300 0.147 0.000 0.868 237 R HN 0.462 nan 8.270 nan 0.000 0.453 238 E N 0.032 120.450 120.200 0.364 0.000 2.451 238 E HA -0.028 4.314 4.350 -0.014 0.000 0.194 238 E C 0.944 177.767 176.600 0.371 0.000 1.027 238 E CA -0.126 56.559 56.400 0.476 0.000 0.914 238 E CB 0.235 30.413 29.700 0.796 0.000 1.054 238 E HN 0.121 nan 8.360 nan 0.000 0.461 239 E N 1.793 122.158 120.200 0.275 0.000 2.147 239 E HA -0.269 4.073 4.350 -0.014 0.000 0.199 239 E C 1.301 178.094 176.600 0.322 0.000 1.005 239 E CA 1.158 57.705 56.400 0.245 0.000 0.810 239 E CB 0.185 29.976 29.700 0.153 0.000 0.736 239 E HN 0.134 nan 8.360 nan 0.000 0.460 240 R N -0.047 120.593 120.500 0.234 0.000 2.115 240 R HA 0.037 4.369 4.340 -0.014 0.000 0.230 240 R C 2.524 178.927 176.300 0.172 0.000 1.111 240 R CA 0.906 57.115 56.100 0.181 0.000 0.976 240 R CB -0.563 29.793 30.300 0.094 0.000 0.870 240 R HN 0.110 nan 8.270 nan 0.000 0.445 241 S N -0.092 115.712 115.700 0.172 0.000 2.377 241 S HA -0.117 4.344 4.470 -0.014 0.000 0.223 241 S C 1.438 175.987 174.600 -0.084 0.000 1.030 241 S CA 0.699 58.952 58.200 0.088 0.000 0.970 241 S CB -0.282 63.034 63.200 0.193 0.000 0.830 241 S HN 0.491 nan 8.310 nan 0.000 0.473 242 W N 1.910 122.896 121.300 -0.524 0.000 2.317 242 W HA -0.218 4.433 4.660 -0.015 0.000 0.318 242 W C 1.816 178.143 176.519 -0.321 0.000 1.227 242 W CA 1.355 58.149 57.345 -0.919 0.000 1.269 242 W CB -0.756 28.217 29.460 -0.811 0.000 1.155 242 W HN 0.267 nan 8.180 nan 0.000 0.484 243 F N 1.329 121.172 119.950 -0.177 0.000 2.095 243 F HA -0.206 4.312 4.527 -0.014 0.000 0.298 243 F C 2.694 178.283 175.800 -0.351 0.000 1.104 243 F CA 2.438 60.239 58.000 -0.331 0.000 1.232 243 F CB -0.623 38.372 39.000 -0.008 0.000 0.987 243 F HN -0.260 nan 8.300 nan 0.000 0.475 244 R N 0.876 121.345 120.500 -0.052 0.000 2.066 244 R HA -0.181 4.151 4.340 -0.014 0.000 0.232 244 R C 2.262 178.390 176.300 -0.286 0.000 1.131 244 R CA 1.919 57.944 56.100 -0.124 0.000 0.955 244 R CB -0.925 29.345 30.300 -0.049 0.000 0.851 244 R HN 0.501 nan 8.270 nan 0.000 0.432 245 E N -0.258 119.778 120.200 -0.273 0.000 2.058 245 E HA -0.184 4.158 4.350 -0.014 0.000 0.194 245 E C 1.763 178.166 176.600 -0.329 0.000 0.997 245 E CA 1.669 57.920 56.400 -0.249 0.000 0.801 245 E CB -0.151 29.506 29.700 -0.072 0.000 0.746 245 E HN 0.349 nan 8.360 nan 0.000 0.450 246 A N 0.952 123.469 122.820 -0.505 0.000 1.902 246 A HA -0.264 4.048 4.320 -0.014 0.000 0.217 246 A C 2.120 179.329 177.584 -0.624 0.000 1.181 246 A CA 1.806 53.467 52.037 -0.626 0.000 0.623 246 A CB -0.732 17.746 19.000 -0.871 0.000 0.818 246 A HN 0.523 nan 8.150 nan 0.000 0.443 247 E N -0.248 119.551 120.200 -0.669 0.000 2.118 247 E HA -0.180 4.162 4.350 -0.014 0.000 0.195 247 E C 1.842 178.215 176.600 -0.378 0.000 0.992 247 E CA 1.330 57.401 56.400 -0.549 0.000 0.804 247 E CB -0.217 29.160 29.700 -0.537 0.000 0.741 247 E HN 0.670 nan 8.360 nan 0.000 0.458 248 I N -0.115 120.228 120.570 -0.377 0.000 2.233 248 I HA -0.236 3.926 4.170 -0.014 0.000 0.243 248 I C 1.806 177.705 176.117 -0.364 0.000 1.093 248 I CA 0.843 61.933 61.300 -0.351 0.000 1.380 248 I CB -0.212 37.556 38.000 -0.386 0.000 1.067 248 I HN 0.195 nan 8.210 nan 0.000 0.413 249 Y N 0.574 120.595 120.300 -0.465 0.000 2.333 249 Y HA -0.280 4.261 4.550 -0.014 0.000 0.290 249 Y C 2.629 178.255 175.900 -0.456 0.000 1.144 249 Y CA 1.357 59.133 58.100 -0.539 0.000 1.228 249 Y CB -0.394 37.401 38.460 -1.108 0.000 0.985 249 Y HN 0.228 nan 8.280 nan 0.000 0.542 250 Q N -0.109 119.510 119.800 -0.302 0.000 2.163 250 Q HA -0.084 4.248 4.340 -0.014 0.000 0.198 250 Q C 2.085 178.009 176.000 -0.128 0.000 0.954 250 Q CA 1.979 57.664 55.803 -0.197 0.000 0.851 250 Q CB -0.291 28.308 28.738 -0.233 0.000 0.928 250 Q HN 0.439 nan 8.270 nan 0.000 0.459 251 T N -3.382 111.082 114.554 -0.150 0.000 3.065 251 T HA 0.279 4.621 4.350 -0.014 0.000 0.252 251 T C 0.205 174.849 174.700 -0.094 0.000 1.099 251 T CA -0.047 61.986 62.100 -0.112 0.000 1.063 251 T CB 0.332 69.128 68.868 -0.121 0.000 0.948 251 T HN -0.043 nan 8.240 nan 0.000 0.506 252 V N 2.519 122.373 119.914 -0.100 0.000 2.444 252 V HA 0.507 4.619 4.120 -0.014 0.000 0.294 252 V C -0.323 175.760 176.094 -0.019 0.000 1.022 252 V CA -1.122 61.133 62.300 -0.074 0.000 0.850 252 V CB 1.458 33.215 31.823 -0.109 0.000 0.992 252 V HN 0.380 nan 8.190 nan 0.000 0.426 253 M N 6.819 126.427 119.600 0.013 0.000 2.522 253 M HA 0.300 4.771 4.480 -0.014 0.000 0.333 253 M C -0.831 175.543 176.300 0.123 0.000 1.632 253 M CA 0.596 55.938 55.300 0.069 0.000 1.293 253 M CB -0.614 32.026 32.600 0.066 0.000 1.857 253 M HN 0.506 nan 8.290 nan 0.000 0.456 254 L N 6.643 127.973 121.223 0.178 0.000 2.445 254 L HA 0.454 4.786 4.340 -0.014 0.000 0.252 254 L C -0.351 176.692 176.870 0.290 0.000 1.105 254 L CA -0.220 54.773 54.840 0.255 0.000 0.943 254 L CB 0.277 42.484 42.059 0.246 0.000 1.277 254 L HN 0.599 nan 8.230 nan 0.000 0.465 255 R N 1.154 121.806 120.500 0.253 0.000 2.412 255 R HA 0.506 4.838 4.340 -0.014 0.000 0.304 255 R C -1.173 175.218 176.300 0.152 0.000 1.066 255 R CA -0.770 55.445 56.100 0.191 0.000 0.923 255 R CB 1.767 32.155 30.300 0.148 0.000 1.156 255 R HN 0.380 nan 8.270 nan 0.000 0.513 256 H N 0.454 119.533 119.070 0.015 0.000 2.996 256 H HA 0.053 4.600 4.556 -0.014 0.000 0.368 256 H C 0.701 175.998 175.328 -0.052 0.000 1.185 256 H CA -0.621 55.353 56.048 -0.124 0.000 1.160 256 H CB 1.650 31.214 29.762 -0.329 0.000 1.820 256 H HN 0.549 nan 8.280 nan 0.000 0.547 257 E N 2.291 122.332 120.200 -0.266 0.000 2.409 257 E HA -0.150 4.192 4.350 -0.014 0.000 0.198 257 E C -0.307 176.340 176.600 0.078 0.000 1.024 257 E CA 1.173 57.528 56.400 -0.074 0.000 0.861 257 E CB -0.097 29.514 29.700 -0.148 0.000 0.788 257 E HN 0.650 nan 8.360 nan 0.000 0.521 258 N N 0.303 119.190 118.700 0.313 0.000 2.275 258 N HA 0.304 5.036 4.740 -0.014 0.000 0.236 258 N C -0.659 174.928 175.510 0.128 0.000 1.154 258 N CA -0.137 53.023 53.050 0.184 0.000 0.866 258 N CB 0.818 39.410 38.487 0.174 0.000 1.093 258 N HN 0.069 nan 8.380 nan 0.000 0.515 259 I N 1.298 121.972 120.570 0.174 0.000 2.478 259 I HA 0.181 4.343 4.170 -0.014 0.000 0.287 259 I C -0.669 175.583 176.117 0.225 0.000 1.042 259 I CA -1.195 60.219 61.300 0.190 0.000 1.067 259 I CB 2.049 40.186 38.000 0.228 0.000 1.233 259 I HN -0.049 nan 8.210 nan 0.000 0.431 260 L N 6.069 127.433 121.223 0.235 0.000 2.706 260 L HA 0.072 4.404 4.340 -0.014 0.000 0.282 260 L C 0.849 177.859 176.870 0.233 0.000 1.219 260 L CA 0.630 55.622 54.840 0.253 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 5.493 114.398 108.800 0.176 0.000 2.356 261 G HA2 0.171 4.123 3.960 -0.014 0.000 0.273 261 G HA3 0.171 4.123 3.960 -0.014 0.000 0.273 261 G C -0.617 174.264 174.900 -0.032 0.000 1.213 261 G CA -0.460 44.691 45.100 0.085 0.000 0.955 261 G HN 0.648 nan 8.290 nan 0.000 0.454 262 F N 3.450 123.186 119.950 -0.357 0.000 2.396 262 F HA 0.555 5.073 4.527 -0.014 0.000 0.343 262 F C 0.766 176.407 175.800 -0.265 0.000 1.104 262 F CA -1.019 56.660 58.000 -0.534 0.000 1.161 262 F CB 0.953 39.275 39.000 -1.130 0.000 1.146 262 F HN 0.318 nan 8.300 nan 0.000 0.522 263 I N 3.203 123.103 120.570 -1.117 0.000 3.345 263 I HA 0.455 4.616 4.170 -0.014 0.000 0.258 263 I C 0.287 175.727 176.117 -1.128 0.000 1.134 263 I CA 0.097 60.887 61.300 -0.849 0.000 1.457 263 I CB 0.137 37.842 38.000 -0.490 0.000 1.425 263 I HN 0.645 nan 8.210 nan 0.000 0.461 264 A N 0.554 122.659 122.820 -1.192 0.000 2.608 264 A HA 0.841 5.153 4.320 -0.014 0.000 0.292 264 A C -1.668 175.785 177.584 -0.217 0.000 1.066 264 A CA -0.257 51.394 52.037 -0.643 0.000 0.676 264 A CB 1.145 19.974 19.000 -0.285 0.000 1.277 264 A HN 0.164 nan 8.150 nan 0.000 0.413 265 A N 0.557 123.455 122.820 0.130 0.000 2.365 265 A HA 0.835 5.147 4.320 -0.014 0.000 0.318 265 A C -1.173 176.609 177.584 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 0.328 4.960 4.640 -0.014 0.000 0.223 266 D C -1.378 175.044 176.300 0.203 0.000 1.218 266 D CA -0.294 53.871 54.000 0.275 0.000 0.850 266 D CB 1.494 42.308 40.800 0.023 0.000 1.656 266 D HN 0.351 nan 8.370 nan 0.000 0.484 267 N N 2.862 121.591 118.700 0.048 0.000 2.707 267 N HA 0.165 4.897 4.740 -0.014 0.000 0.235 267 N C -1.263 174.110 175.510 -0.228 0.000 1.028 267 N CA -0.349 52.601 53.050 -0.167 0.000 0.906 267 N CB 0.636 39.083 38.487 -0.067 0.000 1.131 267 N HN 0.307 nan 8.380 nan 0.000 0.509 268 K N 3.056 123.244 120.400 -0.353 0.000 2.290 268 K HA 0.107 4.418 4.320 -0.014 0.000 0.250 268 K C -0.770 175.587 176.600 -0.405 0.000 1.092 268 K CA -0.669 55.379 56.287 -0.399 0.000 1.006 268 K CB 0.070 32.222 32.500 -0.580 0.000 1.549 268 K HN 0.427 nan 8.250 nan 0.000 0.436 269 D N 3.271 123.493 120.400 -0.297 0.000 2.347 269 D HA 0.094 4.726 4.640 -0.014 0.000 0.235 269 D C -0.727 175.443 176.300 -0.218 0.000 1.149 269 D CA -0.431 53.405 54.000 -0.273 0.000 0.850 269 D CB 0.690 41.386 40.800 -0.174 0.000 1.061 269 D HN 0.255 nan 8.370 nan 0.000 0.487 270 N N 1.356 119.901 118.700 -0.258 0.000 2.515 270 N HA 0.199 4.931 4.740 -0.014 0.000 0.279 270 N C 1.483 177.000 175.510 0.012 0.000 1.164 270 N CA -0.450 52.540 53.050 -0.100 0.000 0.982 270 N CB 1.486 39.949 38.487 -0.041 0.000 1.170 270 N HN 0.662 nan 8.380 nan 0.000 0.474 271 G N -0.241 108.583 108.800 0.040 0.000 2.601 271 G HA2 -0.246 3.706 3.960 -0.014 0.000 0.214 271 G HA3 -0.246 3.706 3.960 -0.014 0.000 0.214 271 G C 1.240 176.203 174.900 0.105 0.000 1.132 271 G CA 1.483 46.616 45.100 0.054 0.000 0.761 271 G HN 0.679 nan 8.290 nan 0.000 0.550 272 T N -3.379 111.293 114.554 0.197 0.000 3.045 272 T HA 0.250 4.592 4.350 -0.014 0.000 0.239 272 T C 0.532 175.481 174.700 0.414 0.000 1.008 272 T CA 0.527 62.792 62.100 0.275 0.000 1.143 272 T CB 0.063 69.118 68.868 0.311 0.000 0.894 272 T HN 0.798 nan 8.240 nan 0.000 0.451 273 W N 0.972 122.267 121.300 -0.007 0.000 3.827 273 W HA 0.601 5.252 4.660 -0.016 0.000 0.307 273 W C -1.522 174.990 176.519 -0.013 0.000 1.204 273 W CA -1.108 56.235 57.345 -0.003 0.000 1.250 273 W CB 0.395 29.860 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 0.091 4.433 4.350 -0.014 0.000 0.312 274 T C -0.583 173.832 174.700 -0.475 0.000 1.071 274 T CA 0.346 62.253 62.100 -0.322 0.000 1.128 274 T CB 1.097 69.861 68.868 -0.174 0.000 0.984 274 T HN 0.538 nan 8.240 nan 0.000 0.549 275 Q N 2.038 121.554 119.800 -0.473 0.000 2.295 275 Q HA 0.388 4.719 4.340 -0.014 0.000 0.259 275 Q C -1.494 174.387 176.000 -0.199 0.000 0.966 275 Q CA -0.462 55.144 55.803 -0.328 0.000 0.763 275 Q CB 0.810 29.281 28.738 -0.445 0.000 1.283 275 Q HN 0.585 nan 8.270 nan 0.000 0.445 276 L N 3.816 124.935 121.223 -0.174 0.000 2.260 276 L HA 0.423 4.755 4.340 -0.014 0.000 0.289 276 L C -0.809 176.163 176.870 0.170 0.000 1.057 276 L CA -0.420 54.146 54.840 -0.457 0.000 0.811 276 L CB 0.306 41.739 42.059 -1.043 0.000 1.184 276 L HN 0.495 nan 8.230 nan 0.000 0.429 277 W N 4.586 125.902 121.300 0.026 0.000 2.551 277 W HA 0.583 5.238 4.660 -0.008 0.000 0.330 277 W C -0.698 176.170 176.519 0.581 0.000 1.063 277 W CA -0.687 56.840 57.345 0.302 0.000 1.222 277 W CB 1.459 31.009 29.460 0.150 0.000 1.349 277 W HN 0.133 nan 8.180 nan 0.000 0.536 278 L N 3.556 125.169 121.223 0.650 0.000 2.446 278 L HA 0.556 4.888 4.340 -0.014 0.000 0.268 278 L C -1.161 175.878 176.870 0.282 0.000 0.975 278 L CA -0.605 54.545 54.840 0.516 0.000 0.848 278 L CB 1.380 43.825 42.059 0.643 0.000 1.225 278 L HN 0.111 nan 8.230 nan 0.000 0.410 279 V N 3.714 123.708 119.914 0.134 0.000 2.427 279 V HA 0.883 4.994 4.120 -0.014 0.000 0.286 279 V C 0.118 176.133 176.094 -0.131 0.000 1.034 279 V CA -0.072 62.228 62.300 -0.000 0.000 0.893 279 V CB 1.410 33.213 31.823 -0.034 0.000 0.982 279 V HN 0.905 nan 8.190 nan 0.000 0.452 280 S N 2.226 117.893 115.700 -0.054 0.000 2.705 280 S HA 0.534 4.996 4.470 -0.014 0.000 0.280 280 S C -1.130 173.451 174.600 -0.032 0.000 1.174 280 S CA -1.081 57.079 58.200 -0.066 0.000 0.823 280 S CB 1.660 64.881 63.200 0.035 0.000 1.162 280 S HN 0.522 nan 8.310 nan 0.000 0.487 281 D N 0.604 120.983 120.400 -0.035 0.000 2.378 281 D HA 0.214 4.845 4.640 -0.014 0.000 0.238 281 D C -0.835 175.391 176.300 -0.123 0.000 1.180 281 D CA 0.540 54.483 54.000 -0.095 0.000 0.895 281 D CB 0.086 40.803 40.800 -0.139 0.000 1.192 281 D HN 0.547 nan 8.370 nan 0.000 0.438 282 Y N 1.112 121.206 120.300 -0.343 0.000 2.360 282 Y HA 0.257 4.794 4.550 -0.023 0.000 0.337 282 Y C -0.662 174.944 175.900 -0.490 0.000 1.039 282 Y CA -0.507 57.429 58.100 -0.272 0.000 1.109 282 Y CB 0.975 39.364 38.460 -0.120 0.000 1.201 282 Y HN 0.282 nan 8.280 nan 0.000 0.458 283 H N 5.743 124.395 119.070 -0.697 0.000 3.092 283 H HA 0.140 4.687 4.556 -0.016 0.000 0.308 283 H C 0.565 175.429 175.328 -0.773 0.000 1.047 283 H CA -0.333 55.385 56.048 -0.550 0.000 1.466 283 H CB 1.672 31.308 29.762 -0.209 0.000 1.597 283 H HN 0.959 nan 8.280 nan 0.000 0.512 284 E N 2.057 121.808 120.200 -0.749 0.000 2.130 284 E HA -0.231 4.111 4.350 -0.014 0.000 0.196 284 E C 1.027 177.569 176.600 -0.096 0.000 0.998 284 E CA 1.207 57.364 56.400 -0.405 0.000 0.806 284 E CB 0.266 29.859 29.700 -0.179 0.000 0.738 284 E HN 0.535 nan 8.360 nan 0.000 0.459 285 H N -0.462 118.605 119.070 -0.005 0.000 2.422 285 H HA -0.029 4.515 4.556 -0.020 0.000 0.298 285 H C 1.446 176.833 175.328 0.097 0.000 1.098 285 H CA 1.277 57.395 56.048 0.116 0.000 1.315 285 H CB -0.300 29.567 29.762 0.176 0.000 1.382 285 H HN 0.391 nan 8.280 nan 0.000 0.523 286 G N -0.307 108.589 108.800 0.161 0.000 2.527 286 G HA2 -0.263 3.689 3.960 -0.014 0.000 0.227 286 G HA3 -0.263 3.689 3.960 -0.014 0.000 0.227 286 G C 0.052 175.025 174.900 0.122 0.000 1.291 286 G CA 0.220 45.394 45.100 0.124 0.000 0.904 286 G HN 0.661 nan 8.290 nan 0.000 0.577 287 S N -0.418 115.361 115.700 0.132 0.000 2.600 287 S HA 0.475 4.936 4.470 -0.014 0.000 0.265 287 S C 1.517 176.202 174.600 0.141 0.000 1.325 287 S CA 0.358 58.636 58.200 0.131 0.000 1.002 287 S CB 1.570 64.871 63.200 0.168 0.000 0.921 287 S HN 1.889 nan 8.310 nan 0.000 0.554 288 L N 1.063 122.353 121.223 0.112 0.000 2.079 288 L HA 0.025 4.357 4.340 -0.014 0.000 0.210 288 L C 1.911 178.870 176.870 0.148 0.000 1.081 288 L CA 1.663 56.567 54.840 0.106 0.000 0.752 288 L CB -1.354 40.763 42.059 0.097 0.000 0.896 288 L HN 0.852 nan 8.230 nan 0.000 0.433 289 F N 0.436 120.394 119.950 0.013 0.000 2.069 289 F HA -0.254 4.262 4.527 -0.018 0.000 0.298 289 F C 2.238 177.915 175.800 -0.204 0.000 1.113 289 F CA 2.161 60.094 58.000 -0.111 0.000 1.214 289 F CB -0.375 38.603 39.000 -0.037 0.000 0.978 289 F HN 0.195 nan 8.300 nan 0.000 0.474 290 D N -0.891 119.550 120.400 0.067 0.000 2.117 290 D HA -0.235 4.396 4.640 -0.014 0.000 0.197 290 D C 2.014 178.224 176.300 -0.150 0.000 0.987 290 D CA 1.527 55.486 54.000 -0.068 0.000 0.829 290 D CB -0.748 40.104 40.800 0.088 0.000 0.961 290 D HN 0.420 nan 8.370 nan 0.000 0.460 291 Y N 1.104 121.318 120.300 -0.144 0.000 2.114 291 Y HA -0.207 4.336 4.550 -0.011 0.000 0.284 291 Y C 2.083 177.894 175.900 -0.148 0.000 1.143 291 Y CA 1.120 59.158 58.100 -0.103 0.000 1.135 291 Y CB -0.208 38.207 38.460 -0.076 0.000 0.980 291 Y HN -0.125 nan 8.280 nan 0.000 0.499 292 L N 0.836 122.035 121.223 -0.039 0.000 2.275 292 L HA -0.198 4.133 4.340 -0.014 0.000 0.215 292 L C 1.962 178.643 176.870 -0.315 0.000 1.119 292 L CA 1.317 56.089 54.840 -0.114 0.000 0.790 292 L CB -1.289 40.776 42.059 0.009 0.000 0.919 292 L HN 0.383 nan 8.230 nan 0.000 0.443 293 N N -0.938 117.413 118.700 -0.580 0.000 2.300 293 N HA -0.116 4.615 4.740 -0.014 0.000 0.179 293 N C 1.939 177.212 175.510 -0.396 0.000 1.016 293 N CA 0.390 53.112 53.050 -0.545 0.000 0.876 293 N CB 0.219 38.268 38.487 -0.729 0.000 0.979 293 N HN 0.181 nan 8.380 nan 0.000 0.432 294 R N 0.167 120.366 120.500 -0.502 0.000 2.080 294 R HA 0.048 4.380 4.340 -0.014 0.000 0.222 294 R C -0.200 175.631 176.300 -0.780 0.000 1.107 294 R CA 0.948 56.628 56.100 -0.700 0.000 0.980 294 R CB -0.041 29.668 30.300 -0.984 0.000 0.879 294 R HN 0.114 nan 8.270 nan 0.000 0.439 295 Y N -0.687 119.351 120.300 -0.437 0.000 2.562 295 Y HA 0.307 4.855 4.550 -0.003 0.000 0.343 295 Y C 0.577 176.279 175.900 -0.330 0.000 1.025 295 Y CA -1.040 56.804 58.100 -0.427 0.000 1.082 295 Y CB 1.534 39.594 38.460 -0.667 0.000 1.264 295 Y HN -0.101 nan 8.280 nan 0.000 0.478 296 T N -1.365 113.118 114.554 -0.119 0.000 2.897 296 T HA 0.745 5.087 4.350 -0.014 0.000 0.278 296 T C -0.735 173.888 174.700 -0.129 0.000 0.981 296 T CA -0.713 61.260 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 -0.806 119.038 119.914 -0.118 0.000 3.130 297 V HA 0.630 4.742 4.120 -0.014 0.000 0.310 297 V C -0.148 175.888 176.094 -0.096 0.000 1.158 297 V CA -0.592 61.660 62.300 -0.080 0.000 1.029 297 V CB 2.395 34.198 31.823 -0.034 0.000 1.057 297 V HN 1.210 nan 8.190 nan 0.000 0.436 298 T N 2.138 116.639 114.554 -0.088 0.000 2.874 298 T HA 0.313 4.654 4.350 -0.014 0.000 0.281 298 T C 1.028 175.666 174.700 -0.102 0.000 0.994 298 T CA 0.112 62.160 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 1.563 121.417 119.914 -0.100 0.000 2.332 299 V HA -0.153 3.959 4.120 -0.014 0.000 0.248 299 V C 2.514 178.537 176.094 -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 31.217 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 -0.174 4.167 4.350 -0.014 0.000 0.193 300 E C 2.280 178.817 176.600 -0.104 0.000 0.989 300 E CA 1.328 57.672 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 1.347 110.087 108.800 -0.099 0.000 2.422 301 G HA2 -0.306 3.646 3.960 -0.014 0.000 0.218 301 G HA3 -0.306 3.646 3.960 -0.014 0.000 0.218 301 G C 1.547 176.372 174.900 -0.125 0.000 1.146 301 G CA 0.912 45.952 45.100 -0.099 0.000 0.769 301 G HN 0.308 nan 8.290 nan 0.000 0.547 302 M N 0.065 119.578 119.600 -0.145 0.000 2.067 302 M HA 0.007 4.479 4.480 -0.014 0.000 0.260 302 M C 2.488 178.648 176.300 -0.233 0.000 1.069 302 M CA 1.517 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 0.235 nan 8.290 nan 0.000 0.407 303 I N 0.318 120.765 120.570 -0.204 0.000 2.226 303 I HA -0.319 3.843 4.170 -0.014 0.000 0.245 303 I C 2.408 178.419 176.117 -0.178 0.000 1.100 303 I CA 1.168 62.346 61.300 -0.202 0.000 1.374 303 I CB -0.628 37.281 38.000 -0.152 0.000 1.057 303 I HN 0.306 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 -0.167 4.144 4.320 -0.014 0.000 0.212 304 K C 2.167 178.678 176.600 -0.148 0.000 1.049 304 K CA 1.464 57.673 56.287 -0.129 0.000 0.932 304 K CB -0.623 31.806 32.500 -0.118 0.000 0.717 304 K HN 0.318 nan 8.250 nan 0.000 0.441 305 L N 0.645 121.764 121.223 -0.174 0.000 1.990 305 L HA -0.243 4.088 4.340 -0.014 0.000 0.213 305 L C 2.716 179.477 176.870 -0.181 0.000 1.072 305 L CA 1.575 56.309 54.840 -0.177 0.000 0.755 305 L CB -0.714 41.240 42.059 -0.175 0.000 0.889 305 L HN 0.216 nan 8.230 nan 0.000 0.432 306 A N -0.406 122.228 122.820 -0.311 0.000 1.898 306 A HA -0.170 4.142 4.320 -0.014 0.000 0.216 306 A C 2.313 179.756 177.584 -0.234 0.000 1.181 306 A CA 1.316 53.037 52.037 -0.526 0.000 0.620 306 A CB -0.686 17.674 19.000 -1.066 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 -0.215 4.117 4.340 -0.014 0.000 0.211 307 L C 2.985 179.845 176.870 -0.015 0.000 1.071 307 L CA 2.253 57.051 54.840 -0.069 0.000 0.749 307 L CB -0.367 41.648 42.059 -0.073 0.000 0.890 307 L HN 0.610 nan 8.230 nan 0.000 0.431 308 S N -2.108 113.570 115.700 -0.037 0.000 2.382 308 S HA -0.183 4.279 4.470 -0.014 0.000 0.228 308 S C 1.787 176.395 174.600 0.012 0.000 1.027 308 S CA 1.561 59.754 58.200 -0.012 0.000 0.991 308 S CB -0.854 62.320 63.200 -0.042 0.000 0.823 308 S HN 0.448 nan 8.310 nan 0.000 0.469 309 T N 2.765 117.336 114.554 0.028 0.000 2.708 309 T HA 0.063 4.404 4.350 -0.014 0.000 0.266 309 T C 2.227 176.973 174.700 0.078 0.000 1.037 309 T CA 1.467 63.609 62.100 0.071 0.000 1.146 309 T CB -0.840 68.131 68.868 0.171 0.000 0.865 309 T HN 0.638 nan 8.240 nan 0.000 0.435 310 A N 1.199 124.106 122.820 0.145 0.000 1.933 310 A HA -0.080 4.232 4.320 -0.014 0.000 0.218 310 A C 2.594 180.194 177.584 0.027 0.000 1.175 310 A CA 1.872 53.972 52.037 0.105 0.000 0.628 310 A CB -0.751 18.360 19.000 0.185 0.000 0.814 310 A HN 0.441 nan 8.150 nan 0.000 0.444 311 S N -0.381 115.339 115.700 0.033 0.000 2.368 311 S HA -0.030 4.432 4.470 -0.014 0.000 0.224 311 S C 2.080 176.648 174.600 -0.053 0.000 1.029 311 S CA 1.030 59.244 58.200 0.023 0.000 0.988 311 S CB -0.622 62.622 63.200 0.073 0.000 0.838 311 S HN 0.757 nan 8.310 nan 0.000 0.462 312 G N 1.789 110.557 108.800 -0.053 0.000 2.433 312 G HA2 -0.168 3.783 3.960 -0.014 0.000 0.216 312 G HA3 -0.168 3.783 3.960 -0.014 0.000 0.216 312 G C 1.390 176.224 174.900 -0.110 0.000 1.186 312 G CA 0.869 45.909 45.100 -0.101 0.000 0.779 312 G HN 0.411 nan 8.290 nan 0.000 0.543 313 L N 1.372 122.518 121.223 -0.127 0.000 2.083 313 L HA 0.178 4.510 4.340 -0.014 0.000 0.209 313 L C 3.018 179.684 176.870 -0.340 0.000 1.083 313 L CA 2.053 56.737 54.840 -0.260 0.000 0.752 313 L CB -0.641 41.246 42.059 -0.287 0.000 0.899 313 L HN 0.236 nan 8.230 nan 0.000 0.433 314 A N -1.866 120.848 122.820 -0.175 0.000 1.969 314 A HA -0.247 4.065 4.320 -0.014 0.000 0.218 314 A C 2.362 179.924 177.584 -0.037 0.000 1.169 314 A CA 1.546 53.531 52.037 -0.086 0.000 0.635 314 A CB -0.972 18.025 19.000 -0.006 0.000 0.810 314 A HN 0.703 nan 8.150 nan 0.000 0.445 315 H N -0.140 118.824 119.070 -0.177 0.000 2.363 315 H HA 0.003 4.551 4.556 -0.014 0.000 0.301 315 H C 1.945 177.222 175.328 -0.084 0.000 1.074 315 H CA 1.561 57.494 56.048 -0.191 0.000 1.354 315 H CB -0.064 29.379 29.762 -0.532 0.000 1.397 315 H HN 0.411 nan 8.280 nan 0.000 0.516 316 L N 0.007 121.185 121.223 -0.075 0.000 1.989 316 L HA -0.245 4.087 4.340 -0.014 0.000 0.211 316 L C 2.454 179.390 176.870 0.111 0.000 1.071 316 L CA 1.620 56.454 54.840 -0.009 0.000 0.749 316 L CB -0.795 41.293 42.059 0.049 0.000 0.890 316 L HN 0.461 nan 8.230 nan 0.000 0.431 317 H N -1.476 117.619 119.070 0.042 0.000 2.543 317 H HA -0.078 4.470 4.556 -0.013 0.000 0.286 317 H C 1.083 176.472 175.328 0.102 0.000 1.037 317 H CA -0.181 55.937 56.048 0.117 0.000 1.250 317 H CB 0.117 29.934 29.762 0.092 0.000 1.373 317 H HN 0.271 nan 8.280 nan 0.000 0.580 318 M N 1.648 121.316 119.600 0.112 0.000 2.233 318 M HA 0.074 4.546 4.480 -0.014 0.000 0.355 318 M C -0.308 175.979 176.300 -0.021 0.000 1.191 318 M CA -0.227 55.097 55.300 0.040 0.000 1.101 318 M CB 1.126 33.716 32.600 -0.016 0.000 1.592 318 M HN 0.049 nan 8.290 nan 0.000 0.461 319 E N 5.135 125.337 120.200 0.002 0.000 2.167 319 E HA 0.369 4.711 4.350 -0.014 0.000 0.284 319 E C -1.492 175.086 176.600 -0.037 0.000 1.016 319 E CA -0.343 56.033 56.400 -0.040 0.000 0.817 319 E CB 0.807 30.479 29.700 -0.047 0.000 1.080 319 E HN 0.658 nan 8.360 nan 0.000 0.397 320 I N 5.318 125.859 120.570 -0.049 0.000 2.355 320 I HA 0.201 4.363 4.170 -0.014 0.000 0.288 320 I C -0.166 175.940 176.117 -0.018 0.000 0.999 320 I CA -0.987 60.300 61.300 -0.021 0.000 1.163 320 I CB 1.625 39.620 38.000 -0.008 0.000 1.316 320 I HN 0.317 nan 8.210 nan 0.000 0.454 321 V N 5.523 125.431 119.914 -0.010 0.000 2.924 321 V HA 0.662 4.774 4.120 -0.014 0.000 0.305 321 V C 0.844 176.937 176.094 -0.002 0.000 1.073 321 V CA 0.405 62.698 62.300 -0.012 0.000 1.098 321 V CB 0.774 32.591 31.823 -0.010 0.000 1.000 321 V HN 1.092 nan 8.190 nan 0.000 0.484 322 G N 3.077 111.873 108.800 -0.006 0.000 2.541 322 G HA2 -0.112 3.840 3.960 -0.014 0.000 0.686 322 G HA3 -0.112 3.840 3.960 -0.014 0.000 0.686 322 G C 0.283 175.184 174.900 0.002 0.000 1.286 322 G CA -0.153 44.948 45.100 0.002 0.000 0.894 322 G HN 0.717 nan 8.290 nan 0.000 0.575 323 T N 0.213 114.771 114.554 0.006 0.000 2.652 323 T HA -0.116 4.226 4.350 -0.014 0.000 0.267 323 T C 2.092 176.801 174.700 0.015 0.000 1.039 323 T CA 2.234 64.338 62.100 0.006 0.000 1.153 323 T CB -0.238 68.635 68.868 0.008 0.000 0.863 323 T HN 0.532 nan 8.240 nan 0.000 0.428 324 Q N 0.910 120.727 119.800 0.029 0.000 2.329 324 Q HA 0.221 4.553 4.340 -0.014 0.000 0.208 324 Q C 1.304 177.333 176.000 0.048 0.000 0.934 324 Q CA -0.506 55.325 55.803 0.047 0.000 0.951 324 Q CB -0.057 28.720 28.738 0.064 0.000 1.017 324 Q HN 0.489 nan 8.270 nan 0.000 0.490 325 G N 1.883 110.698 108.800 0.025 0.000 2.466 325 G HA2 0.057 4.009 3.960 -0.014 0.000 0.279 325 G HA3 0.057 4.009 3.960 -0.014 0.000 0.279 325 G C -0.226 174.674 174.900 0.001 0.000 1.410 325 G CA -0.195 44.912 45.100 0.011 0.000 1.065 325 G HN 0.198 nan 8.290 nan 0.000 0.547 326 K N -0.484 119.898 120.400 -0.030 0.000 2.663 326 K HA 0.152 4.464 4.320 -0.014 0.000 0.267 326 K C -3.226 173.324 176.600 -0.084 0.000 1.004 326 K CA -1.090 55.166 56.287 -0.052 0.000 0.947 326 K CB 2.359 34.828 32.500 -0.052 0.000 1.372 326 K HN 0.372 nan 8.250 nan 0.000 0.411 327 P HA 0.197 nan 4.420 nan 0.000 0.276 327 P C -0.604 176.625 177.300 -0.119 0.000 1.252 327 P CA -0.422 62.596 63.100 -0.137 0.000 0.802 327 P CB 1.094 32.698 31.700 -0.159 0.000 1.035 328 A N 1.831 124.569 122.820 -0.137 0.000 2.407 328 A HA 0.495 4.806 4.320 -0.014 0.000 0.248 328 A C 0.243 177.830 177.584 0.004 0.000 1.082 328 A CA -0.211 51.814 52.037 -0.021 0.000 0.785 328 A CB -0.489 18.544 19.000 0.054 0.000 1.020 328 A HN 0.489 nan 8.150 nan 0.000 0.489 329 I N 0.666 121.381 120.570 0.241 0.000 2.647 329 I HA 0.554 4.715 4.170 -0.014 0.000 0.295 329 I C 0.174 176.547 176.117 0.427 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 3.220 126.225 122.820 0.309 0.000 2.318 330 A HA 0.437 4.749 4.320 -0.014 0.000 0.324 330 A C 0.099 177.757 177.584 0.123 0.000 1.170 330 A CA -0.359 51.761 52.037 0.138 0.000 0.810 330 A CB 0.698 19.609 19.000 -0.147 0.000 1.198 330 A HN 0.923 nan 8.150 nan 0.000 0.484 331 H N 1.580 120.717 119.070 0.112 0.000 2.261 331 H HA -0.008 4.540 4.556 -0.014 0.000 0.301 331 H C 1.033 176.380 175.328 0.032 0.000 1.067 331 H CA 2.650 58.728 56.048 0.051 0.000 1.297 331 H CB 0.048 29.845 29.762 0.059 0.000 1.377 331 H HN 0.797 nan 8.280 nan 0.000 0.492 332 R N -1.478 119.158 120.500 0.227 0.000 3.489 332 R HA -0.171 4.161 4.340 -0.014 0.000 0.489 332 R C -0.600 175.816 176.300 0.193 0.000 0.770 332 R CA 1.092 57.293 56.100 0.169 0.000 1.404 332 R CB -1.897 28.445 30.300 0.070 0.000 2.091 332 R HN 0.491 nan 8.270 nan 0.000 0.456 333 D N 0.496 121.117 120.400 0.369 0.000 3.007 333 D HA 0.251 4.883 4.640 -0.014 0.000 0.363 333 D C -0.413 176.046 176.300 0.265 0.000 1.474 333 D CA -0.198 53.963 54.000 0.268 0.000 0.767 333 D CB 0.351 41.217 40.800 0.111 0.000 1.227 333 D HN 0.091 nan 8.370 nan 0.000 0.471 334 L N 1.726 123.028 121.223 0.131 0.000 2.453 334 L HA 0.247 4.579 4.340 -0.014 0.000 0.272 334 L C -0.089 176.599 176.870 -0.303 0.000 1.182 334 L CA 0.644 55.356 54.840 -0.214 0.000 0.858 334 L CB 0.317 42.282 42.059 -0.157 0.000 1.120 334 L HN 0.203 nan 8.230 nan 0.000 0.474 335 K N 0.009 120.194 120.400 -0.359 0.000 2.736 335 K HA 0.215 4.527 4.320 -0.014 0.000 0.290 335 K C 0.183 176.678 176.600 -0.174 0.000 1.033 335 K CA -0.590 55.295 56.287 -0.670 0.000 0.852 335 K CB 0.630 32.438 32.500 -1.155 0.000 1.494 335 K HN 0.176 nan 8.250 nan 0.000 0.378 336 S N 0.499 116.242 115.700 0.072 0.000 2.380 336 S HA -0.227 4.235 4.470 -0.014 0.000 0.229 336 S C 1.129 175.834 174.600 0.176 0.000 1.043 336 S CA 1.838 60.190 58.200 0.254 0.000 1.038 336 S CB -0.431 63.089 63.200 0.533 0.000 0.872 336 S HN 0.564 nan 8.310 nan 0.000 0.456 337 K N 0.887 121.335 120.400 0.080 0.000 2.439 337 K HA 0.096 4.408 4.320 -0.014 0.000 0.197 337 K C 0.367 176.989 176.600 0.035 0.000 1.041 337 K CA 0.536 56.840 56.287 0.029 0.000 0.970 337 K CB -0.038 32.396 32.500 -0.111 0.000 0.773 337 K HN 0.175 nan 8.250 nan 0.000 0.479 338 N N 0.473 119.181 118.700 0.013 0.000 2.275 338 N HA 0.210 4.941 4.740 -0.014 0.000 0.236 338 N C -0.800 174.723 175.510 0.021 0.000 1.154 338 N CA 0.144 53.216 53.050 0.036 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 0.917 121.503 120.570 0.027 0.000 2.498 339 I HA 0.358 4.520 4.170 -0.014 0.000 0.290 339 I C -0.567 175.559 176.117 0.015 0.000 1.032 339 I CA -0.680 60.626 61.300 0.010 0.000 1.073 339 I CB 2.254 40.258 38.000 0.006 0.000 1.251 339 I HN -0.314 nan 8.210 nan 0.000 0.426 340 L N 6.061 127.273 121.223 -0.020 0.000 2.331 340 L HA 0.642 4.973 4.340 -0.014 0.000 0.275 340 L C -0.442 176.338 176.870 -0.150 0.000 1.022 340 L CA -1.055 53.756 54.840 -0.048 0.000 0.812 340 L CB 2.163 44.203 42.059 -0.031 0.000 1.257 340 L HN 0.341 nan 8.230 nan 0.000 0.435 341 V N 2.672 122.494 119.914 -0.154 0.000 2.378 341 V HA 0.383 4.495 4.120 -0.014 0.000 0.288 341 V C -0.017 175.990 176.094 -0.145 0.000 1.016 341 V CA -0.622 61.529 62.300 -0.248 0.000 0.840 341 V CB 1.304 32.817 31.823 -0.517 0.000 0.994 341 V HN 0.711 nan 8.190 nan 0.000 0.431 342 K N 4.190 124.469 120.400 -0.202 0.000 2.156 342 K HA 0.283 4.595 4.320 -0.014 0.000 0.242 342 K C 0.875 177.526 176.600 0.086 0.000 1.033 342 K CA -0.281 55.957 56.287 -0.082 0.000 0.878 342 K CB 0.631 33.063 32.500 -0.114 0.000 1.057 342 K HN 0.642 nan 8.250 nan 0.000 0.505 343 K N 1.047 121.487 120.400 0.067 0.000 2.283 343 K HA -0.106 4.206 4.320 -0.014 0.000 0.202 343 K C 1.066 177.702 176.600 0.059 0.000 1.048 343 K CA 1.012 57.332 56.287 0.055 0.000 0.948 343 K CB -0.117 32.366 32.500 -0.029 0.000 0.742 343 K HN 0.505 nan 8.250 nan 0.000 0.458 344 N N 0.131 118.840 118.700 0.015 0.000 2.362 344 N HA -0.009 4.722 4.740 -0.014 0.000 0.211 344 N C 0.746 176.230 175.510 -0.044 0.000 1.170 344 N CA 0.808 53.850 53.050 -0.012 0.000 0.828 344 N CB 0.263 38.737 38.487 -0.022 0.000 1.034 344 N HN 0.195 nan 8.380 nan 0.000 0.475 345 G N -1.236 107.527 108.800 -0.060 0.000 2.168 345 G HA2 -0.282 3.670 3.960 -0.014 0.000 0.263 345 G HA3 -0.282 3.670 3.960 -0.014 0.000 0.263 345 G C 0.078 174.865 174.900 -0.188 0.000 0.977 345 G CA 0.822 45.833 45.100 -0.149 0.000 0.659 345 G HN 0.524 nan 8.290 nan 0.000 0.533 346 T N -0.483 113.979 114.554 -0.154 0.000 2.936 346 T HA 0.609 4.951 4.350 -0.014 0.000 0.282 346 T C 0.342 174.935 174.700 -0.178 0.000 1.003 346 T CA 0.172 62.186 62.100 -0.144 0.000 1.005 346 T CB 1.806 70.615 68.868 -0.098 0.000 1.097 346 T HN 0.384 nan 8.240 nan 0.000 0.532 347 C N 1.472 120.687 119.300 -0.142 0.000 2.595 347 C HA 0.874 5.326 4.460 -0.014 0.000 0.338 347 C C -0.030 174.899 174.990 -0.101 0.000 1.219 347 C CA -0.974 57.960 59.018 -0.140 0.000 1.811 347 C CB 0.395 28.075 27.740 -0.100 0.000 2.313 347 C HN 1.112 nan 8.230 nan 0.000 0.499 348 C N 1.203 120.443 119.300 -0.100 0.000 2.782 348 C HA 0.679 5.131 4.460 -0.014 0.000 0.328 348 C C -0.815 174.174 174.990 -0.002 0.000 1.145 348 C CA -0.753 58.244 59.018 -0.036 0.000 1.358 348 C CB -0.355 27.357 27.740 -0.047 0.000 1.841 348 C HN 0.720 nan 8.230 nan 0.000 0.477 349 I N 2.773 123.362 120.570 0.031 0.000 2.575 349 I HA 0.569 4.730 4.170 -0.014 0.000 0.285 349 I C 0.819 177.013 176.117 0.128 0.000 1.085 349 I CA 0.587 61.908 61.300 0.035 0.000 1.403 349 I CB 0.678 38.683 38.000 0.009 0.000 1.409 349 I HN 1.123 nan 8.210 nan 0.000 0.557 350 A N 4.138 127.052 122.820 0.155 0.000 2.475 350 A HA 0.560 4.871 4.320 -0.014 0.000 0.281 350 A C -0.315 177.441 177.584 0.286 0.000 1.263 350 A CA -0.450 51.725 52.037 0.229 0.000 0.776 350 A CB 0.879 19.992 19.000 0.188 0.000 1.347 350 A HN 0.765 nan 8.150 nan 0.000 0.443 351 D N -0.757 119.786 120.400 0.239 0.000 3.508 351 D HA -0.116 4.515 4.640 -0.014 0.000 0.232 351 D C -0.331 175.961 176.300 -0.013 0.000 1.131 351 D CA 0.590 54.681 54.000 0.153 0.000 1.040 351 D CB -0.751 40.118 40.800 0.116 0.000 0.879 351 D HN 0.471 nan 8.370 nan 0.000 0.407 352 L N 1.334 122.510 121.223 -0.078 0.000 2.783 352 L HA 0.228 4.560 4.340 -0.014 0.000 0.236 352 L C 2.403 179.118 176.870 -0.259 0.000 1.225 352 L CA 0.313 54.979 54.840 -0.290 0.000 1.026 352 L CB 0.216 42.038 42.059 -0.396 0.000 1.314 352 L HN 0.366 nan 8.230 nan 0.000 0.489 353 G N 0.110 108.805 108.800 -0.175 0.000 2.498 353 G HA2 -0.113 3.839 3.960 -0.014 0.000 0.219 353 G HA3 -0.113 3.839 3.960 -0.014 0.000 0.219 353 G C 1.237 176.049 174.900 -0.146 0.000 1.119 353 G CA 0.428 45.446 45.100 -0.135 0.000 0.766 353 G HN 0.404 nan 8.290 nan 0.000 0.552 354 L N 0.110 121.214 121.223 -0.198 0.000 3.016 354 L HA 0.420 4.752 4.340 -0.014 0.000 0.267 354 L C 1.327 178.090 176.870 -0.179 0.000 1.182 354 L CA -0.579 54.171 54.840 -0.151 0.000 0.997 354 L CB 0.509 42.500 42.059 -0.113 0.000 1.354 354 L HN 0.149 nan 8.230 nan 0.000 0.569 355 A N 1.157 123.837 122.820 -0.233 0.000 2.483 355 A HA 0.424 4.735 4.320 -0.014 0.000 0.238 355 A C 0.055 177.533 177.584 -0.177 0.000 1.070 355 A CA -0.037 51.873 52.037 -0.211 0.000 0.770 355 A CB 0.330 19.190 19.000 -0.233 0.000 1.008 355 A HN 0.105 nan 8.150 nan 0.000 0.497 356 V N 0.301 120.115 119.914 -0.167 0.000 2.680 356 V HA 0.775 4.887 4.120 -0.014 0.000 0.309 356 V C -0.086 175.985 176.094 -0.037 0.000 1.052 356 V CA -1.080 61.115 62.300 -0.175 0.000 0.908 356 V CB 1.507 33.078 31.823 -0.420 0.000 1.001 356 V HN 1.013 nan 8.190 nan 0.000 0.431 357 R N 1.964 122.413 120.500 -0.084 0.000 2.532 357 R HA 0.446 4.778 4.340 -0.014 0.000 0.295 357 R C -0.906 175.267 176.300 -0.212 0.000 0.968 357 R CA -0.618 55.408 56.100 -0.123 0.000 0.916 357 R CB 1.192 31.416 30.300 -0.126 0.000 1.124 357 R HN 1.093 nan 8.270 nan 0.000 0.463 358 H N 3.657 122.355 119.070 -0.619 0.000 2.581 358 H HA 0.168 4.715 4.556 -0.014 0.000 0.308 358 H C -1.067 174.018 175.328 -0.406 0.000 1.040 358 H CA -0.785 54.804 56.048 -0.766 0.000 1.231 358 H CB 0.975 29.815 29.762 -1.535 0.000 1.396 358 H HN 0.529 nan 8.280 nan 0.000 0.467 359 D N 4.484 124.756 120.400 -0.213 0.000 2.518 359 D HA -0.013 4.619 4.640 -0.014 0.000 0.230 359 D C 1.305 177.402 176.300 -0.337 0.000 1.138 359 D CA -0.055 53.794 54.000 -0.251 0.000 0.964 359 D CB 1.290 42.012 40.800 -0.129 0.000 1.011 359 D HN 0.667 nan 8.370 nan 0.000 0.517 360 S N 0.332 115.671 115.700 -0.601 0.000 2.465 360 S HA -0.181 4.281 4.470 -0.014 0.000 0.241 360 S C 1.801 176.264 174.600 -0.227 0.000 1.000 360 S CA 0.565 58.451 58.200 -0.523 0.000 0.964 360 S CB 0.019 62.906 63.200 -0.521 0.000 0.763 360 S HN 0.383 nan 8.310 nan 0.000 0.512 361 A N 1.296 124.006 122.820 -0.182 0.000 2.239 361 A HA 0.249 4.561 4.320 -0.014 0.000 0.209 361 A C 1.795 179.334 177.584 -0.075 0.000 1.171 361 A CA 1.050 53.022 52.037 -0.108 0.000 0.768 361 A CB -0.594 18.349 19.000 -0.095 0.000 0.790 361 A HN 0.838 nan 8.150 nan 0.000 0.478 362 T N -5.995 108.516 114.554 -0.073 0.000 3.515 362 T HA 0.132 4.474 4.350 -0.014 0.000 0.306 362 T C 0.069 174.765 174.700 -0.005 0.000 0.881 362 T CA 0.577 62.657 62.100 -0.033 0.000 0.930 362 T CB -0.259 68.592 68.868 -0.029 0.000 1.206 362 T HN 0.253 nan 8.240 nan 0.000 0.662 363 D N 2.227 122.622 120.400 -0.007 0.000 2.811 363 D HA -0.163 4.469 4.640 -0.014 0.000 0.231 363 D C 0.093 176.468 176.300 0.126 0.000 1.157 363 D CA 1.715 55.767 54.000 0.086 0.000 0.716 363 D CB -1.137 39.714 40.800 0.085 0.000 1.077 363 D HN 0.870 nan 8.370 nan 0.000 0.428 364 T N -1.891 112.719 114.554 0.093 0.000 2.940 364 T HA 0.727 5.069 4.350 -0.014 0.000 0.288 364 T C 0.607 175.382 174.700 0.124 0.000 1.033 364 T CA -0.933 61.221 62.100 0.089 0.000 1.033 364 T CB 2.118 71.005 68.868 0.031 0.000 1.079 364 T HN 0.150 nan 8.240 nan 0.000 0.496 365 I N 2.169 122.792 120.570 0.089 0.000 2.359 365 I HA 0.230 4.392 4.170 -0.014 0.000 0.284 365 I C -0.113 176.004 176.117 0.000 0.000 1.018 365 I CA -0.776 60.562 61.300 0.062 0.000 1.173 365 I CB 1.325 39.402 38.000 0.128 0.000 1.326 365 I HN 0.727 nan 8.210 nan 0.000 0.462 366 D N 8.759 129.137 120.400 -0.038 0.000 2.342 366 D HA 0.213 4.845 4.640 -0.014 0.000 0.260 366 D C -0.490 175.761 176.300 -0.081 0.000 1.278 366 D CA 0.251 54.219 54.000 -0.053 0.000 0.910 366 D CB 0.548 41.308 40.800 -0.067 0.000 1.079 366 D HN 0.361 nan 8.370 nan 0.000 0.496 367 I N 3.105 123.634 120.570 -0.067 0.000 2.411 367 I HA 0.341 4.503 4.170 -0.014 0.000 0.284 367 I C 0.458 176.542 176.117 -0.056 0.000 1.012 367 I CA -1.009 60.238 61.300 -0.088 0.000 1.119 367 I CB 1.722 39.678 38.000 -0.073 0.000 1.261 367 I HN 0.298 nan 8.210 nan 0.000 0.448 368 A N 7.560 130.345 122.820 -0.059 0.000 2.388 368 A HA 0.651 4.963 4.320 -0.014 0.000 0.257 368 A C -2.358 175.202 177.584 -0.041 0.000 1.095 368 A CA -1.079 50.937 52.037 -0.035 0.000 0.791 368 A CB -0.336 18.657 19.000 -0.011 0.000 1.029 368 A HN 0.478 nan 8.150 nan 0.000 0.489 369 P HA 0.334 nan 4.420 nan 0.000 0.276 369 P C -0.693 176.549 177.300 -0.097 0.000 1.235 369 P CA -0.206 62.846 63.100 -0.080 0.000 0.772 369 P CB 0.557 32.198 31.700 -0.100 0.000 0.871 370 N N 0.815 119.446 118.700 -0.114 0.000 2.555 370 N HA 0.071 4.803 4.740 -0.014 0.000 0.265 370 N C 0.208 175.660 175.510 -0.097 0.000 1.135 370 N CA -0.370 52.624 53.050 -0.094 0.000 0.925 370 N CB 1.004 39.496 38.487 0.009 0.000 1.662 370 N HN 0.353 nan 8.380 nan 0.000 0.489 371 H N 0.392 119.516 119.070 0.090 0.000 2.547 371 H HA 0.044 4.591 4.556 -0.014 0.000 0.272 371 H C 0.575 175.970 175.328 0.112 0.000 0.989 371 H CA 0.573 56.673 56.048 0.088 0.000 1.214 371 H CB 0.691 30.506 29.762 0.088 0.000 1.389 371 H HN 0.273 nan 8.280 nan 0.000 0.577 372 R N 1.070 121.704 120.500 0.224 0.000 2.457 372 R HA 0.411 4.743 4.340 -0.014 0.000 0.284 372 R C -0.838 175.552 176.300 0.150 0.000 1.024 372 R CA -0.211 56.025 56.100 0.228 0.000 1.025 372 R CB 1.334 31.817 30.300 0.304 0.000 1.063 372 R HN -0.022 nan 8.270 nan 0.000 0.493 373 V N 2.374 122.380 119.914 0.154 0.000 3.167 373 V HA 0.574 4.686 4.120 -0.014 0.000 0.310 373 V C 0.070 176.243 176.094 0.131 0.000 1.207 373 V CA -0.296 62.074 62.300 0.118 0.000 1.059 373 V CB 1.930 33.816 31.823 0.105 0.000 1.079 373 V HN 1.027 nan 8.190 nan 0.000 0.446 374 G N 1.277 110.149 108.800 0.120 0.000 2.760 374 G HA2 0.192 4.144 3.960 -0.014 0.000 0.236 374 G HA3 0.192 4.144 3.960 -0.014 0.000 0.236 374 G C 0.085 175.082 174.900 0.163 0.000 1.243 374 G CA 0.375 45.557 45.100 0.137 0.000 0.850 374 G HN 0.907 nan 8.290 nan 0.000 0.595 375 T N 1.279 115.943 114.554 0.182 0.000 2.853 375 T HA 0.097 4.439 4.350 -0.014 0.000 0.298 375 T C 1.642 176.486 174.700 0.239 0.000 0.978 375 T CA 0.016 62.245 62.100 0.215 0.000 1.152 375 T CB 1.122 70.123 68.868 0.221 0.000 0.914 375 T HN 0.555 nan 8.240 nan 0.000 0.539 376 K N 2.403 122.915 120.400 0.188 0.000 2.097 376 K HA -0.149 4.163 4.320 -0.014 0.000 0.206 376 K C 2.437 179.125 176.600 0.147 0.000 1.049 376 K CA 1.046 57.418 56.287 0.142 0.000 0.933 376 K CB -0.008 32.544 32.500 0.086 0.000 0.717 376 K HN 0.550 nan 8.250 nan 0.000 0.442 377 R N -0.052 120.564 120.500 0.194 0.000 2.235 377 R HA -0.105 4.227 4.340 -0.014 0.000 0.213 377 R C 0.714 177.112 176.300 0.162 0.000 1.059 377 R CA 1.270 57.449 56.100 0.130 0.000 0.997 377 R CB -0.184 30.180 30.300 0.106 0.000 0.884 377 R HN 0.250 nan 8.270 nan 0.000 0.462 378 Y N 0.755 121.184 120.300 0.216 0.000 2.458 378 Y HA 0.348 4.888 4.550 -0.015 0.000 0.256 378 Y C 0.671 176.766 175.900 0.325 0.000 1.159 378 Y CA -0.459 57.808 58.100 0.279 0.000 1.261 378 Y CB 0.274 38.866 38.460 0.220 0.000 1.119 378 Y HN -0.094 nan 8.280 nan 0.000 0.524 379 M N 0.902 120.694 119.600 0.320 0.000 2.238 379 M HA 0.257 4.729 4.480 -0.014 0.000 0.350 379 M C 0.699 176.972 176.300 -0.046 0.000 1.321 379 M CA -0.228 55.167 55.300 0.159 0.000 1.097 379 M CB 0.551 33.191 32.600 0.067 0.000 1.713 379 M HN 0.233 nan 8.290 nan 0.000 0.455 380 A N 5.555 128.262 122.820 -0.189 0.000 2.406 380 A HA 0.236 4.548 4.320 -0.014 0.000 0.243 380 A C -1.798 175.480 177.584 -0.509 0.000 1.082 380 A CA -1.163 50.448 52.037 -0.709 0.000 0.786 380 A CB -0.424 18.368 19.000 -0.347 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 -0.197 0.000 1.157 381 P CA 1.893 64.810 63.100 -0.305 0.000 0.874 381 P CB 0.036 31.593 31.700 -0.237 0.000 0.790 382 E N -0.917 119.176 120.200 -0.178 0.000 2.267 382 E HA -0.108 4.234 4.350 -0.014 0.000 0.197 382 E C 1.830 178.355 176.600 -0.125 0.000 0.998 382 E CA 0.819 57.139 56.400 -0.133 0.000 0.830 382 E CB -1.160 28.461 29.700 -0.132 0.000 0.751 382 E HN 0.129 nan 8.360 nan 0.000 0.491 383 V N 0.388 120.223 119.914 -0.131 0.000 2.599 383 V HA -0.077 4.035 4.120 -0.014 0.000 0.245 383 V C 2.025 178.076 176.094 -0.073 0.000 1.046 383 V CA 0.850 63.097 62.300 -0.088 0.000 1.065 383 V CB -0.269 31.520 31.823 -0.056 0.000 0.703 383 V HN 0.240 nan 8.190 nan 0.000 0.464 384 L N 1.170 122.334 121.223 -0.099 0.000 2.083 384 L HA -0.150 4.182 4.340 -0.014 0.000 0.209 384 L C 1.935 178.760 176.870 -0.076 0.000 1.083 384 L CA 1.905 56.693 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 -3.022 117.328 120.400 -0.083 0.000 2.363 385 D HA -0.063 4.569 4.640 -0.014 0.000 0.214 385 D C 0.456 176.722 176.300 -0.057 0.000 1.093 385 D CA -0.077 53.883 54.000 -0.067 0.000 0.837 385 D CB -0.047 40.711 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 -0.218 4.413 4.640 -0.014 0.000 0.213 386 D C 1.043 177.308 176.300 -0.058 0.000 1.144 386 D CA 1.315 55.285 54.000 -0.050 0.000 0.975 386 D CB -1.453 39.326 40.800 -0.034 0.000 1.125 386 D HN 0.501 nan 8.370 nan 0.000 0.412 387 S N -0.246 115.413 115.700 -0.068 0.000 2.527 387 S HA 0.008 4.470 4.470 -0.014 0.000 0.222 387 S C 1.163 175.711 174.600 -0.087 0.000 0.985 387 S CA -0.267 57.893 58.200 -0.068 0.000 0.921 387 S CB 0.344 63.507 63.200 -0.062 0.000 0.772 387 S HN 0.504 nan 8.310 nan 0.000 0.529 388 I N 3.244 123.745 120.570 -0.114 0.000 2.828 388 I HA -0.074 4.088 4.170 -0.014 0.000 0.292 388 I C 0.362 176.377 176.117 -0.171 0.000 1.206 388 I CA 0.247 61.448 61.300 -0.165 0.000 1.420 388 I CB 0.164 38.026 38.000 -0.230 0.000 1.368 388 I HN 0.340 nan 8.210 nan 0.000 0.556 389 N N 7.441 126.042 118.700 -0.165 0.000 2.402 389 N HA 0.103 4.835 4.740 -0.014 0.000 0.259 389 N C 0.681 176.064 175.510 -0.213 0.000 1.167 389 N CA -0.498 52.460 53.050 -0.152 0.000 0.949 389 N CB 0.586 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 2.294 121.794 119.600 -0.166 0.000 2.722 390 M HA -0.065 4.407 4.480 -0.014 0.000 0.238 390 M C 1.740 178.080 176.300 0.065 0.000 1.098 390 M CA 0.678 55.929 55.300 -0.081 0.000 1.062 390 M CB -0.022 32.623 32.600 0.075 0.000 1.573 390 M HN 0.489 nan 8.290 nan 0.000 0.531 391 K N 0.034 120.391 120.400 -0.072 0.000 2.367 391 K HA 0.042 4.354 4.320 -0.014 0.000 0.194 391 K C -0.526 176.037 176.600 -0.060 0.000 1.027 391 K CA 0.281 56.518 56.287 -0.084 0.000 1.075 391 K CB 0.426 32.799 32.500 -0.212 0.000 0.845 391 K HN 0.368 nan 8.250 nan 0.000 0.529 392 H N -0.375 118.711 119.070 0.026 0.000 2.595 392 H HA 0.079 4.626 4.556 -0.014 0.000 0.313 392 H C -0.048 175.299 175.328 0.031 0.000 1.023 392 H CA -0.767 55.288 56.048 0.011 0.000 1.218 392 H CB 1.131 30.869 29.762 -0.040 0.000 1.403 392 H HN -0.001 nan 8.280 nan 0.000 0.477 393 F N 2.695 122.653 119.950 0.012 0.000 2.120 393 F HA -0.234 4.284 4.527 -0.014 0.000 0.300 393 F C 2.043 177.850 175.800 0.012 0.000 1.095 393 F CA 1.567 59.551 58.000 -0.026 0.000 1.249 393 F CB 0.190 38.860 39.000 -0.551 0.000 0.995 393 F HN 0.594 nan 8.300 nan 0.000 0.480 394 E N 0.059 120.212 120.200 -0.080 0.000 2.130 394 E HA -0.200 4.142 4.350 -0.014 0.000 0.196 394 E C 2.379 178.838 176.600 -0.236 0.000 0.998 394 E CA 1.437 57.738 56.400 -0.165 0.000 0.806 394 E CB -0.676 28.974 29.700 -0.082 0.000 0.738 394 E HN 0.390 nan 8.360 nan 0.000 0.459 395 S N 0.526 116.086 115.700 -0.233 0.000 2.387 395 S HA -0.147 4.314 4.470 -0.014 0.000 0.230 395 S C 1.759 176.103 174.600 -0.427 0.000 1.035 395 S CA 1.133 59.137 58.200 -0.327 0.000 1.014 395 S CB -0.380 62.565 63.200 -0.425 0.000 0.836 395 S HN 0.209 nan 8.310 nan 0.000 0.466 396 F N 1.740 121.477 119.950 -0.355 0.000 2.146 396 F HA 0.010 4.529 4.527 -0.014 0.000 0.298 396 F C 2.263 177.820 175.800 -0.406 0.000 1.096 396 F CA 0.829 58.601 58.000 -0.380 0.000 1.275 396 F CB -0.399 38.288 39.000 -0.520 0.000 1.008 396 F HN 0.082 nan 8.300 nan 0.000 0.480 397 K N 0.138 120.263 120.400 -0.458 0.000 2.057 397 K HA -0.132 4.180 4.320 -0.014 0.000 0.207 397 K C 2.106 178.621 176.600 -0.143 0.000 1.049 397 K CA 1.319 57.264 56.287 -0.569 0.000 0.931 397 K CB -0.265 31.813 32.500 -0.704 0.000 0.714 397 K HN 0.189 nan 8.250 nan 0.000 0.440 398 R N 0.526 120.957 120.500 -0.115 0.000 2.120 398 R HA -0.081 4.251 4.340 -0.014 0.000 0.234 398 R C 2.349 178.683 176.300 0.056 0.000 1.123 398 R CA 1.200 57.296 56.100 -0.007 0.000 0.975 398 R CB -0.318 29.964 30.300 -0.031 0.000 0.866 398 R HN 0.199 nan 8.270 nan 0.000 0.446 399 A N 1.219 124.048 122.820 0.016 0.000 1.930 399 A HA -0.156 4.155 4.320 -0.014 0.000 0.217 399 A C 1.470 179.170 177.584 0.193 0.000 1.175 399 A CA 1.488 53.573 52.037 0.081 0.000 0.627 399 A CB -0.217 18.796 19.000 0.021 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 0.178 0.000 2.117 400 D HA -0.127 4.504 4.640 -0.014 0.000 0.197 400 D C 1.895 178.304 176.300 0.183 0.000 0.987 400 D CA 0.952 55.083 54.000 0.219 0.000 0.829 400 D CB -0.252 40.744 40.800 0.327 0.000 0.961 400 D HN 0.306 nan 8.370 nan 0.000 0.460 401 I N 0.563 121.239 120.570 0.176 0.000 2.208 401 I HA -0.285 3.877 4.170 -0.014 0.000 0.245 401 I C 2.368 178.551 176.117 0.111 0.000 1.097 401 I CA 1.028 62.386 61.300 0.096 0.000 1.363 401 I CB -1.332 36.726 38.000 0.096 0.000 1.051 401 I HN 0.106 nan 8.210 nan 0.000 0.413 402 Y N 2.048 122.415 120.300 0.112 0.000 2.165 402 Y HA -0.230 4.312 4.550 -0.013 0.000 0.286 402 Y C 2.541 178.591 175.900 0.250 0.000 1.155 402 Y CA 2.081 60.308 58.100 0.211 0.000 1.164 402 Y CB -0.263 38.306 38.460 0.182 0.000 0.978 402 Y HN 0.105 nan 8.280 nan 0.000 0.513 403 A N 0.462 123.446 122.820 0.272 0.000 1.929 403 A HA -0.169 4.143 4.320 -0.014 0.000 0.216 403 A C 2.446 180.115 177.584 0.142 0.000 1.176 403 A CA 1.533 53.726 52.037 0.259 0.000 0.628 403 A CB -0.853 18.347 19.000 0.333 0.000 0.816 403 A HN 0.666 nan 8.150 nan 0.000 0.444 404 M N -0.152 119.447 119.600 -0.002 0.000 2.159 404 M HA -0.111 4.361 4.480 -0.014 0.000 0.263 404 M C 2.039 178.121 176.300 -0.363 0.000 1.063 404 M CA 1.742 56.923 55.300 -0.197 0.000 1.110 404 M CB -0.394 31.998 32.600 -0.346 0.000 1.374 404 M HN 0.431 nan 8.290 nan 0.000 0.411 405 G N 0.670 109.308 108.800 -0.270 0.000 2.440 405 G HA2 -0.208 3.744 3.960 -0.014 0.000 0.218 405 G HA3 -0.208 3.744 3.960 -0.014 0.000 0.218 405 G C 1.385 176.442 174.900 0.261 0.000 1.154 405 G CA 0.862 45.830 45.100 -0.220 0.000 0.767 405 G HN 0.473 nan 8.290 nan 0.000 0.552 406 L N 0.245 121.670 121.223 0.337 0.000 2.083 406 L HA -0.083 4.249 4.340 -0.014 0.000 0.209 406 L C 2.976 180.127 176.870 0.469 0.000 1.083 406 L CA 0.382 55.415 54.840 0.322 0.000 0.752 406 L CB -0.572 41.452 42.059 -0.058 0.000 0.899 406 L HN 0.085 nan 8.230 nan 0.000 0.433 407 V N -0.457 119.715 119.914 0.430 0.000 2.343 407 V HA -0.280 3.832 4.120 -0.014 0.000 0.247 407 V C 2.393 178.818 176.094 0.552 0.000 1.051 407 V CA 1.731 64.322 62.300 0.485 0.000 1.036 407 V CB -0.627 31.419 31.823 0.372 0.000 0.654 407 V HN 0.225 nan 8.190 nan 0.000 0.451 408 F N -1.003 119.067 119.950 0.199 0.000 2.202 408 F HA -0.173 4.346 4.527 -0.014 0.000 0.301 408 F C 2.149 178.049 175.800 0.167 0.000 1.082 408 F CA 0.912 58.975 58.000 0.105 0.000 1.313 408 F CB -1.159 37.848 39.000 0.011 0.000 1.024 408 F HN 0.332 nan 8.300 nan 0.000 0.495 409 W N 1.614 123.120 121.300 0.343 0.000 2.379 409 W HA -0.149 4.503 4.660 -0.014 0.000 0.307 409 W C 2.227 178.901 176.519 0.258 0.000 1.200 409 W CA 1.971 59.526 57.345 0.351 0.000 1.297 409 W CB -0.405 29.330 29.460 0.457 0.000 1.140 409 W HN 0.060 nan 8.180 nan 0.000 0.507 410 E N 0.200 120.646 120.200 0.411 0.000 2.085 410 E HA -0.269 4.073 4.350 -0.014 0.000 0.194 410 E C 2.101 178.719 176.600 0.030 0.000 0.994 410 E CA 1.943 58.434 56.400 0.151 0.000 0.801 410 E CB -0.501 29.451 29.700 0.421 0.000 0.743 410 E HN 0.406 nan 8.360 nan 0.000 0.453 411 I N 1.069 121.688 120.570 0.082 0.000 2.163 411 I HA -0.235 3.927 4.170 -0.014 0.000 0.240 411 I C 2.628 178.657 176.117 -0.146 0.000 1.081 411 I CA 0.915 62.209 61.300 -0.011 0.000 1.353 411 I CB -0.386 37.587 38.000 -0.044 0.000 1.054 411 I HN 0.063 nan 8.210 nan 0.000 0.407 412 A N 0.715 123.383 122.820 -0.253 0.000 1.940 412 A HA -0.276 4.035 4.320 -0.014 0.000 0.219 412 A C 2.383 179.759 177.584 -0.348 0.000 1.176 412 A CA 1.884 53.617 52.037 -0.508 0.000 0.631 412 A CB -0.770 17.659 19.000 -0.952 0.000 0.814 412 A HN 0.361 nan 8.150 nan 0.000 0.446 413 R N -0.650 119.723 120.500 -0.212 0.000 2.200 413 R HA -0.070 4.262 4.340 -0.014 0.000 0.234 413 R C 1.356 177.622 176.300 -0.056 0.000 1.127 413 R CA 1.174 57.206 56.100 -0.113 0.000 0.989 413 R CB -0.068 29.898 30.300 -0.555 0.000 0.869 413 R HN 0.393 nan 8.270 nan 0.000 0.459 414 R N -0.891 119.560 120.500 -0.081 0.000 2.468 414 R HA 0.104 4.436 4.340 -0.014 0.000 0.280 414 R C -0.231 176.026 176.300 -0.072 0.000 0.963 414 R CA -0.148 55.926 56.100 -0.044 0.000 1.083 414 R CB 0.246 30.528 30.300 -0.030 0.000 1.200 414 R HN 0.113 nan 8.270 nan 0.000 0.541 415 C N 1.884 121.129 119.300 -0.092 0.000 2.566 415 C HA 0.272 4.724 4.460 -0.014 0.000 0.393 415 C C 0.861 175.834 174.990 -0.029 0.000 1.309 415 C CA 0.009 58.960 59.018 -0.112 0.000 1.801 415 C CB -0.029 27.589 27.740 -0.203 0.000 2.493 415 C HN 0.306 nan 8.230 nan 0.000 0.575 416 S N 6.182 121.857 115.700 -0.043 0.000 2.438 416 S HA 0.652 5.114 4.470 -0.014 0.000 0.316 416 S C -0.666 173.947 174.600 0.021 0.000 1.084 416 S CA -0.520 57.699 58.200 0.032 0.000 1.107 416 S CB 0.096 63.253 63.200 -0.072 0.000 0.981 416 S HN 0.693 nan 8.310 nan 0.000 0.466 417 I N 4.369 124.968 120.570 0.048 0.000 2.390 417 I HA 0.400 4.561 4.170 -0.014 0.000 0.283 417 I C 1.004 177.143 176.117 0.036 0.000 1.016 417 I CA -0.534 60.779 61.300 0.023 0.000 1.151 417 I CB 1.306 39.313 38.000 0.012 0.000 1.293 417 I HN 0.927 nan 8.210 nan 0.000 0.458 418 G N 4.298 113.114 108.800 0.027 0.000 2.246 418 G HA2 -0.144 3.807 3.960 -0.014 0.000 0.273 418 G HA3 -0.144 3.807 3.960 -0.014 0.000 0.273 418 G C 0.970 175.895 174.900 0.042 0.000 1.055 418 G CA 0.475 45.590 45.100 0.026 0.000 0.851 418 G HN 1.387 nan 8.290 nan 0.000 0.500 419 G N -1.214 107.630 108.800 0.072 0.000 2.225 419 G HA2 -0.197 3.755 3.960 -0.014 0.000 0.254 419 G HA3 -0.197 3.755 3.960 -0.014 0.000 0.254 419 G C 0.679 175.655 174.900 0.128 0.000 0.988 419 G CA 0.726 45.892 45.100 0.110 0.000 0.625 419 G HN 2.254 nan 8.290 nan 0.000 0.527 420 I N 0.008 120.632 120.570 0.089 0.000 2.342 420 I HA 0.821 4.983 4.170 -0.014 0.000 0.291 420 I C 0.358 176.534 176.117 0.098 0.000 1.010 420 I CA -0.646 60.660 61.300 0.010 0.000 1.308 420 I CB 0.959 38.964 38.000 0.008 0.000 1.400 420 I HN 0.445 nan 8.210 nan 0.000 0.488 421 H N 2.604 121.680 119.070 0.011 0.000 2.863 421 H HA 0.555 5.103 4.556 -0.013 0.000 0.274 421 H C -1.612 173.711 175.328 -0.008 0.000 1.457 421 H CA -0.902 55.153 56.048 0.011 0.000 1.151 421 H CB 1.189 30.943 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 4.610 4.350 -0.014 0.000 0.260 422 E C -0.769 175.859 176.600 0.046 0.000 0.985 422 E CA -0.523 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 0.260 120.633 120.400 -0.044 0.000 2.344 423 D HA 0.013 4.645 4.640 -0.014 0.000 0.244 423 D C -0.470 175.762 176.300 -0.114 0.000 1.134 423 D CA -0.070 53.912 54.000 -0.030 0.000 0.930 423 D CB 0.296 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 1.191 121.411 120.300 -0.133 0.000 2.497 424 Y HA 0.099 4.645 4.550 -0.008 0.000 0.334 424 Y C -0.267 175.521 175.900 -0.186 0.000 1.199 424 Y CA 0.601 58.599 58.100 -0.169 0.000 1.425 424 Y CB 0.456 38.795 38.460 -0.201 0.000 1.291 424 Y HN 0.092 nan 8.280 nan 0.000 0.562 425 Q N 5.100 124.004 119.800 -1.494 0.000 2.391 425 Q HA 0.386 4.718 4.340 -0.014 0.000 0.279 425 Q C -1.317 174.278 176.000 -0.675 0.000 1.028 425 Q CA -0.831 54.398 55.803 -0.957 0.000 0.836 425 Q CB 2.406 30.549 28.738 -0.993 0.000 1.414 425 Q HN 0.845 nan 8.270 nan 0.000 0.397 426 L N 2.149 123.336 121.223 -0.059 0.000 2.439 426 L HA 0.404 4.736 4.340 -0.014 0.000 0.261 426 L C -2.035 174.984 176.870 0.249 0.000 1.153 426 L CA -1.707 53.286 54.840 0.256 0.000 0.808 426 L CB 0.542 42.815 42.059 0.358 0.000 1.126 426 L HN 0.249 nan 8.230 nan 0.000 0.460 427 P HA -0.005 nan 4.420 nan 0.000 0.266 427 P C -1.010 176.075 177.300 -0.359 0.000 1.195 427 P CA 0.294 63.067 63.100 -0.545 0.000 0.768 427 P CB 0.107 31.366 31.700 -0.736 0.000 0.838 428 Y N 0.273 120.352 120.300 -0.368 0.000 4.490 428 Y HA -0.291 4.251 4.550 -0.014 0.000 0.233 428 Y C 1.394 177.194 175.900 -0.166 0.000 1.101 428 Y CA 0.843 58.767 58.100 -0.293 0.000 2.010 428 Y CB -3.407 34.898 38.460 -0.258 0.000 1.622 428 Y HN 0.501 nan 8.280 nan 0.000 0.675 429 Y N 0.408 120.704 120.300 -0.007 0.000 2.315 429 Y HA -0.149 4.394 4.550 -0.011 0.000 0.288 429 Y C 1.793 177.721 175.900 0.046 0.000 1.154 429 Y CA 1.650 59.782 58.100 0.053 0.000 1.229 429 Y CB -0.534 37.974 38.460 0.080 0.000 0.980 429 Y HN 0.319 nan 8.280 nan 0.000 0.540 430 D N 0.188 120.018 120.400 -0.950 0.000 2.305 430 D HA -0.044 4.588 4.640 -0.014 0.000 0.206 430 D C 1.405 177.531 176.300 -0.289 0.000 0.974 430 D CA 0.775 54.372 54.000 -0.672 0.000 0.871 430 D CB -0.712 39.558 40.800 -0.884 0.000 0.947 430 D HN 0.534 nan 8.370 nan 0.000 0.516 431 L N -0.167 120.930 121.223 -0.211 0.000 2.616 431 L HA 0.318 4.650 4.340 -0.014 0.000 0.229 431 L C 0.018 176.840 176.870 -0.081 0.000 1.110 431 L CA -0.140 54.630 54.840 -0.117 0.000 0.884 431 L CB 0.875 42.884 42.059 -0.084 0.000 1.115 431 L HN -0.147 nan 8.230 nan 0.000 0.481 432 V N -0.771 119.110 119.914 -0.054 0.000 2.971 432 V HA 0.416 4.528 4.120 -0.014 0.000 0.309 432 V C -2.267 173.833 176.094 0.009 0.000 1.130 432 V CA -1.378 60.904 62.300 -0.029 0.000 0.964 432 V CB 2.715 34.518 31.823 -0.034 0.000 1.029 432 V HN -0.083 nan 8.190 nan 0.000 0.427 433 P HA 0.212 nan 4.420 nan 0.000 0.272 433 P C -0.457 176.876 177.300 0.055 0.000 1.240 433 P CA -0.002 63.116 63.100 0.030 0.000 0.791 433 P CB 0.467 32.178 31.700 0.018 0.000 0.978 434 S N 1.046 116.787 115.700 0.069 0.000 2.579 434 S HA 0.122 4.584 4.470 -0.014 0.000 0.275 434 S C 0.209 174.851 174.600 0.070 0.000 1.345 434 S CA 0.046 58.299 58.200 0.088 0.000 1.031 434 S CB -0.487 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 1.953 122.401 120.400 0.081 0.000 2.927 435 D HA -0.093 4.539 4.640 -0.014 0.000 0.236 435 D C -2.573 173.758 176.300 0.052 0.000 1.163 435 D CA 0.070 54.111 54.000 0.067 0.000 0.801 435 D CB -0.712 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 -0.289 177.023 177.300 0.021 0.000 1.216 436 P CA -0.468 62.647 63.100 0.024 0.000 0.776 436 P CB 1.010 32.718 31.700 0.013 0.000 0.881 437 S N 0.787 116.489 115.700 0.003 0.000 2.672 437 S HA 0.195 4.657 4.470 -0.014 0.000 0.276 437 S C 1.250 175.844 174.600 -0.011 0.000 1.207 437 S CA -0.701 57.502 58.200 0.004 0.000 1.002 437 S CB 0.523 63.722 63.200 -0.001 0.000 0.998 437 S HN 0.141 nan 8.310 nan 0.000 0.542 438 V N 1.292 121.203 119.914 -0.005 0.000 2.392 438 V HA -0.168 3.944 4.120 -0.014 0.000 0.249 438 V C 2.865 178.934 176.094 -0.041 0.000 1.059 438 V CA 2.323 64.611 62.300 -0.019 0.000 1.051 438 V CB -1.083 30.735 31.823 -0.008 0.000 0.658 438 V HN 1.024 nan 8.190 nan 0.000 0.455 439 E N 0.407 120.587 120.200 -0.034 0.000 2.051 439 E HA -0.255 4.087 4.350 -0.014 0.000 0.192 439 E C 2.184 178.748 176.600 -0.059 0.000 0.991 439 E CA 1.822 58.197 56.400 -0.042 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 -0.056 0.000 2.077 440 E HA -0.182 4.160 4.350 -0.014 0.000 0.193 440 E C 2.186 178.716 176.600 -0.117 0.000 0.989 440 E CA 1.165 57.522 56.400 -0.072 0.000 0.800 440 E CB -0.091 29.576 29.700 -0.054 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 -0.114 4.358 4.480 -0.014 0.000 0.264 441 M C 2.277 178.446 176.300 -0.217 0.000 1.063 441 M CA 1.355 56.529 55.300 -0.211 0.000 1.119 441 M CB -0.795 31.700 32.600 -0.175 0.000 1.377 441 M HN 0.032 nan 8.290 nan 0.000 0.415 442 R N 0.528 120.940 120.500 -0.147 0.000 2.096 442 R HA -0.176 4.156 4.340 -0.014 0.000 0.235 442 R C 2.271 178.496 176.300 -0.126 0.000 1.127 442 R CA 1.680 57.702 56.100 -0.130 0.000 0.968 442 R CB -0.092 30.153 30.300 -0.091 0.000 0.861 442 R HN 0.291 nan 8.270 nan 0.000 0.440 443 K N -0.125 120.206 120.400 -0.115 0.000 2.026 443 K HA -0.113 4.199 4.320 -0.014 0.000 0.208 443 K C 1.864 178.392 176.600 -0.120 0.000 1.048 443 K CA 1.747 57.974 56.287 -0.099 0.000 0.929 443 K CB 0.017 32.467 32.500 -0.084 0.000 0.713 443 K HN 0.070 nan 8.250 nan 0.000 0.439 444 V N 0.540 120.355 119.914 -0.164 0.000 2.307 444 V HA -0.207 3.905 4.120 -0.014 0.000 0.245 444 V C 2.278 178.250 176.094 -0.204 0.000 1.045 444 V CA 1.575 63.759 62.300 -0.193 0.000 1.024 444 V CB -0.118 31.534 31.823 -0.283 0.000 0.651 444 V HN 0.169 nan 8.190 nan 0.000 0.449 445 V N -1.494 118.260 119.914 -0.266 0.000 2.535 445 V HA -0.146 3.966 4.120 -0.014 0.000 0.246 445 V C 2.268 178.281 176.094 -0.135 0.000 1.045 445 V CA 1.846 64.013 62.300 -0.221 0.000 1.058 445 V CB -0.128 31.514 31.823 -0.302 0.000 0.689 445 V HN 0.616 nan 8.190 nan 0.000 0.461 446 C N -0.541 118.683 119.300 -0.127 0.000 2.520 446 C HA 0.079 4.531 4.460 -0.014 0.000 0.291 446 C C 2.601 177.551 174.990 -0.066 0.000 1.364 446 C CA 0.090 59.054 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 1.059 121.217 120.200 -0.070 0.000 2.016 447 E HA -0.180 4.162 4.350 -0.014 0.000 0.190 447 E C 2.021 178.593 176.600 -0.047 0.000 0.985 447 E CA 1.016 57.384 56.400 -0.053 0.000 0.802 447 E CB -0.239 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 0.480 120.245 119.800 -0.057 0.000 2.432 448 Q HA 0.016 4.348 4.340 -0.014 0.000 0.205 448 Q C -0.189 175.788 176.000 -0.038 0.000 0.945 448 Q CA 0.156 55.931 55.803 -0.048 0.000 0.924 448 Q CB 0.108 28.811 28.738 -0.059 0.000 1.016 448 Q HN 0.114 nan 8.270 nan 0.000 0.503 449 K N 0.616 120.992 120.400 -0.041 0.000 3.012 449 K HA -0.200 4.112 4.320 -0.014 0.000 0.259 449 K C -0.678 175.917 176.600 -0.008 0.000 0.989 449 K CA 0.285 56.562 56.287 -0.018 0.000 0.728 449 K CB -1.886 30.618 32.500 0.006 0.000 1.260 449 K HN 0.276 nan 8.250 nan 0.000 0.480 450 L N 0.135 121.340 121.223 -0.031 0.000 2.421 450 L HA 0.471 4.803 4.340 -0.014 0.000 0.263 450 L C 0.620 177.492 176.870 0.003 0.000 1.122 450 L CA -0.792 54.036 54.840 -0.020 0.000 0.804 450 L CB 0.891 42.930 42.059 -0.032 0.000 1.150 450 L HN 0.040 nan 8.230 nan 0.000 0.457 451 R N 0.658 121.108 120.500 -0.083 0.000 2.836 451 R HA 0.543 4.875 4.340 -0.014 0.000 0.269 451 R C -2.557 173.398 176.300 -0.575 0.000 1.010 451 R CA -2.254 53.626 56.100 -0.366 0.000 0.930 451 R CB 1.089 31.184 30.300 -0.342 0.000 1.218 451 R HN 0.218 nan 8.270 nan 0.000 0.473 452 P HA 0.097 nan 4.420 nan 0.000 0.269 452 P C -0.841 176.198 177.300 -0.434 0.000 1.215 452 P CA -0.279 62.139 63.100 -1.137 0.000 0.780 452 P CB 0.438 30.819 31.700 -2.198 0.000 0.898 453 N N 1.820 120.442 118.700 -0.129 0.000 2.497 453 N HA 0.115 4.847 4.740 -0.014 0.000 0.268 453 N C -0.829 174.809 175.510 0.213 0.000 1.171 453 N CA 0.193 53.285 53.050 0.069 0.000 0.948 453 N CB -0.136 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 4.911 125.526 120.570 0.074 0.000 2.330 454 I HA 0.292 4.454 4.170 -0.014 0.000 0.286 454 I C -1.927 173.984 176.117 -0.343 0.000 1.025 454 I CA -2.097 59.135 61.300 -0.113 0.000 1.197 454 I CB 1.285 39.365 38.000 0.133 0.000 1.358 454 I HN 0.453 nan 8.210 nan 0.000 0.467 455 P HA 0.010 nan 4.420 nan 0.000 0.265 455 P C 0.432 177.521 177.300 -0.351 0.000 1.187 455 P CA 0.120 62.881 63.100 -0.566 0.000 0.766 455 P CB 0.657 31.853 31.700 -0.839 0.000 0.820 456 N N 3.044 121.645 118.700 -0.165 0.000 2.166 456 N HA -0.195 4.537 4.740 -0.014 0.000 0.186 456 N C 1.673 177.177 175.510 -0.011 0.000 1.019 456 N CA 1.293 54.308 53.050 -0.058 0.000 0.856 456 N CB -0.210 38.259 38.487 -0.031 0.000 0.993 456 N HN 0.347 nan 8.380 nan 0.000 0.426 457 R N -0.911 119.572 120.500 -0.028 0.000 2.170 457 R HA -0.149 4.182 4.340 -0.014 0.000 0.242 457 R C 1.049 177.475 176.300 0.209 0.000 1.145 457 R CA 1.385 57.524 56.100 0.065 0.000 0.984 457 R CB -0.901 29.436 30.300 0.061 0.000 0.869 457 R HN 0.301 nan 8.270 nan 0.000 0.455 458 W N 1.652 122.959 121.300 0.011 0.000 2.538 458 W HA -0.011 4.640 4.660 -0.015 0.000 0.254 458 W C 1.854 178.376 176.519 0.004 0.000 1.249 458 W CA 0.210 57.558 57.345 0.004 0.000 1.253 458 W CB -0.373 29.093 29.460 0.011 0.000 1.130 458 W HN 0.227 nan 8.180 nan 0.000 0.618 459 Q N -0.581 119.347 119.800 0.212 0.000 2.311 459 Q HA -0.046 4.285 4.340 -0.014 0.000 0.203 459 Q C 2.050 178.103 176.000 0.090 0.000 0.954 459 Q CA 1.111 56.991 55.803 0.129 0.000 0.885 459 Q CB -0.653 28.140 28.738 0.091 0.000 0.963 459 Q HN 0.199 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 4.376 4.470 -0.014 0.000 0.217 460 S C 1.183 175.810 174.600 0.045 0.000 1.032 460 S CA 0.415 58.650 58.200 0.059 0.000 0.985 460 S CB -0.264 62.970 63.200 0.056 0.000 0.896 460 S HN 0.535 nan 8.310 nan 0.000 0.445 461 C N 4.126 123.456 119.300 0.050 0.000 2.624 461 C HA 0.213 4.665 4.460 -0.014 0.000 0.397 461 C C 1.904 176.895 174.990 0.001 0.000 1.331 461 C CA -0.570 58.459 59.018 0.017 0.000 1.716 461 C CB -0.897 26.848 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 -0.009 0.000 2.097 462 E HA -0.211 4.131 4.350 -0.014 0.000 0.196 462 E C 2.046 178.620 176.600 -0.043 0.000 1.000 462 E CA 1.874 58.264 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 0.988 123.766 122.820 -0.069 0.000 1.908 463 A HA -0.165 4.147 4.320 -0.014 0.000 0.218 463 A C 2.134 179.624 177.584 -0.157 0.000 1.181 463 A CA 1.250 53.221 52.037 -0.110 0.000 0.627 463 A CB -0.487 18.438 19.000 -0.125 0.000 0.818 463 A HN 0.329 nan 8.150 nan 0.000 0.445 464 L N -0.622 120.491 121.223 -0.183 0.000 2.217 464 L HA -0.038 4.293 4.340 -0.014 0.000 0.211 464 L C 2.475 179.279 176.870 -0.109 0.000 1.107 464 L CA 1.802 56.465 54.840 -0.295 0.000 0.783 464 L CB -1.327 40.482 42.059 -0.417 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 -0.100 4.232 4.340 -0.014 0.000 0.231 465 R C 2.182 178.488 176.300 0.011 0.000 1.119 465 R CA 1.044 57.170 56.100 0.043 0.000 0.970 465 R CB 0.140 30.466 30.300 0.042 0.000 0.864 465 R HN 0.153 nan 8.270 nan 0.000 0.440 466 V N 0.864 120.761 119.914 -0.030 0.000 2.379 466 V HA -0.233 3.879 4.120 -0.014 0.000 0.245 466 V C 2.458 178.527 176.094 -0.042 0.000 1.044 466 V CA 1.335 63.616 62.300 -0.032 0.000 1.036 466 V CB -0.286 31.511 31.823 -0.044 0.000 0.664 466 V HN 0.326 nan 8.190 nan 0.000 0.453 467 M N 0.117 119.663 119.600 -0.090 0.000 2.080 467 M HA -0.159 4.312 4.480 -0.014 0.000 0.260 467 M C 2.470 178.749 176.300 -0.035 0.000 1.068 467 M CA 2.355 57.594 55.300 -0.101 0.000 1.109 467 M CB -1.461 30.987 32.600 -0.254 0.000 1.342 467 M HN 0.403 nan 8.290 nan 0.000 0.405 468 A N -0.041 122.789 122.820 0.015 0.000 1.908 468 A HA -0.224 4.088 4.320 -0.014 0.000 0.218 468 A C 2.315 179.899 177.584 -0.001 0.000 1.181 468 A CA 2.148 54.262 52.037 0.128 0.000 0.627 468 A CB -0.705 18.471 19.000 0.293 0.000 0.818 468 A HN 0.522 nan 8.150 nan 0.000 0.445 469 K N -0.435 119.961 120.400 -0.006 0.000 2.097 469 K HA -0.038 4.273 4.320 -0.014 0.000 0.205 469 K C 1.779 178.320 176.600 -0.100 0.000 1.050 469 K CA 1.326 57.593 56.287 -0.035 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 -0.311 3.851 4.170 -0.014 0.000 0.242 470 I C 2.373 178.308 176.117 -0.305 0.000 1.091 470 I CA 1.228 62.465 61.300 -0.105 0.000 1.368 470 I CB -0.176 37.849 38.000 0.043 0.000 1.058 470 I HN 0.234 nan 8.210 nan 0.000 0.410 471 M N -0.073 119.285 119.600 -0.402 0.000 2.073 471 M HA -0.267 4.205 4.480 -0.014 0.000 0.258 471 M C 2.496 177.995 176.300 -1.335 0.000 1.070 471 M CA 2.009 56.704 55.300 -1.008 0.000 1.103 471 M CB -0.564 31.458 32.600 -0.963 0.000 1.321 471 M HN 0.078 nan 8.290 nan 0.000 0.405 472 R N 0.113 120.175 120.500 -0.730 0.000 2.091 472 R HA -0.131 4.201 4.340 -0.014 0.000 0.238 472 R C 1.978 177.878 176.300 -0.666 0.000 1.136 472 R CA 1.255 57.068 56.100 -0.479 0.000 0.959 472 R CB -0.330 29.847 30.300 -0.204 0.000 0.856 472 R HN 0.449 nan 8.270 nan 0.000 0.437 473 E N -0.331 119.550 120.200 -0.532 0.000 2.409 473 E HA -0.133 4.209 4.350 -0.014 0.000 0.198 473 E C 1.654 178.036 176.600 -0.363 0.000 1.024 473 E CA 0.691 56.815 56.400 -0.459 0.000 0.861 473 E CB 0.030 29.658 29.700 -0.121 0.000 0.788 473 E HN 0.408 nan 8.360 nan 0.000 0.521 474 C N -0.292 118.749 119.300 -0.430 0.000 2.735 474 C HA 0.073 4.525 4.460 -0.014 0.000 0.271 474 C C 1.531 176.560 174.990 0.065 0.000 1.281 474 C CA -0.572 58.310 59.018 -0.226 0.000 1.719 474 C CB -0.697 26.819 27.740 -0.374 0.000 2.024 474 C HN 0.497 nan 8.230 nan 0.000 0.566 475 W N -0.298 120.899 121.300 -0.171 0.000 3.316 475 W HA 0.340 4.991 4.660 -0.015 0.000 0.327 475 W C 0.206 176.776 176.519 0.085 0.000 1.232 475 W CA -1.156 56.193 57.345 0.007 0.000 1.805 475 W CB -1.436 27.990 29.460 -0.057 0.000 1.090 475 W HN 0.271 nan 8.180 nan 0.000 0.654 476 Y N 1.018 121.505 120.300 0.311 0.000 2.702 476 Y HA 0.123 4.666 4.550 -0.013 0.000 0.336 476 Y C 1.795 177.786 175.900 0.153 0.000 1.235 476 Y CA 0.403 58.616 58.100 0.189 0.000 1.492 476 Y CB 0.221 38.752 38.460 0.118 0.000 1.308 476 Y HN -0.025 nan 8.280 nan 0.000 0.589 477 A N 2.409 125.391 122.820 0.269 0.000 1.969 477 A HA -0.172 4.140 4.320 -0.014 0.000 0.218 477 A C 1.237 178.872 177.584 0.085 0.000 1.169 477 A CA 1.027 53.136 52.037 0.120 0.000 0.635 477 A CB -0.403 18.639 19.000 0.070 0.000 0.810 477 A HN 0.716 nan 8.150 nan 0.000 0.445 478 N N 0.707 119.472 118.700 0.108 0.000 2.439 478 N HA 0.188 4.919 4.740 -0.014 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 0.921 39.404 38.487 -0.006 0.000 1.180 478 N HN 0.160 nan 8.380 nan 0.000 0.505 479 G N 3.115 111.943 108.800 0.046 0.000 2.503 479 G HA2 -0.318 3.634 3.960 -0.014 0.000 0.221 479 G HA3 -0.318 3.634 3.960 -0.014 0.000 0.221 479 G C 1.273 176.202 174.900 0.048 0.000 1.131 479 G CA 1.102 46.232 45.100 0.049 0.000 0.756 479 G HN 0.677 nan 8.290 nan 0.000 0.572 480 A N 0.439 123.269 122.820 0.016 0.000 2.121 480 A HA 0.465 4.776 4.320 -0.014 0.000 0.218 480 A C 2.518 180.111 177.584 0.016 0.000 1.154 480 A CA 1.770 53.809 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 -0.545 122.290 122.820 0.025 0.000 2.238 481 A HA 0.232 4.544 4.320 -0.014 0.000 0.210 481 A C 1.193 178.906 177.584 0.215 0.000 1.179 481 A CA -0.319 51.715 52.037 -0.006 0.000 0.827 481 A CB -0.042 18.776 19.000 -0.303 0.000 0.856 481 A HN 0.496 nan 8.150 nan 0.000 0.488 482 R N -0.212 120.441 120.500 0.256 0.000 2.641 482 R HA 0.422 4.754 4.340 -0.014 0.000 0.269 482 R C -0.321 176.068 176.300 0.147 0.000 1.074 482 R CA -0.383 55.870 56.100 0.256 0.000 1.133 482 R CB 0.422 30.836 30.300 0.191 0.000 1.029 482 R HN 0.324 nan 8.270 nan 0.000 0.488 483 L N 0.441 121.726 121.223 0.104 0.000 2.476 483 L HA 0.067 4.399 4.340 -0.014 0.000 0.264 483 L C 0.977 177.883 176.870 0.060 0.000 1.224 483 L CA 0.394 55.273 54.840 0.066 0.000 0.821 483 L CB 0.375 42.450 42.059 0.027 0.000 1.101 483 L HN 0.546 nan 8.230 nan 0.000 0.488 484 T N 0.047 114.637 114.554 0.060 0.000 2.907 484 T HA 0.366 4.708 4.350 -0.014 0.000 0.284 484 T C 0.909 175.650 174.700 0.068 0.000 1.004 484 T CA 0.077 62.222 62.100 0.076 0.000 1.063 484 T CB 1.769 70.680 68.868 0.072 0.000 0.992 484 T HN 0.692 nan 8.240 nan 0.000 0.483 485 A N 3.623 126.499 122.820 0.093 0.000 1.940 485 A HA -0.023 4.289 4.320 -0.014 0.000 0.219 485 A C 2.225 179.834 177.584 0.042 0.000 1.176 485 A CA 1.327 53.387 52.037 0.037 0.000 0.631 485 A CB -0.786 18.197 19.000 -0.028 0.000 0.814 485 A HN 0.824 nan 8.150 nan 0.000 0.446 486 L N -1.174 120.085 121.223 0.060 0.000 2.017 486 L HA -0.206 4.126 4.340 -0.014 0.000 0.208 486 L C 2.820 179.720 176.870 0.051 0.000 1.073 486 L CA 2.086 56.959 54.840 0.056 0.000 0.745 486 L CB -0.343 41.753 42.059 0.063 0.000 0.894 486 L HN 0.515 nan 8.230 nan 0.000 0.432 487 R N 0.400 120.931 120.500 0.051 0.000 2.083 487 R HA -0.190 4.142 4.340 -0.014 0.000 0.237 487 R C 2.135 178.463 176.300 0.046 0.000 1.137 487 R CA 1.719 57.847 56.100 0.045 0.000 0.951 487 R CB -0.409 29.918 30.300 0.045 0.000 0.851 487 R HN 0.354 nan 8.270 nan 0.000 0.434 488 I N 0.868 121.469 120.570 0.052 0.000 2.286 488 I HA -0.280 3.881 4.170 -0.014 0.000 0.248 488 I C 2.488 178.654 176.117 0.082 0.000 1.115 488 I CA 1.047 62.392 61.300 0.076 0.000 1.392 488 I CB -0.405 37.649 38.000 0.090 0.000 1.065 488 I HN 0.199 nan 8.210 nan 0.000 0.418 489 K N 1.846 122.286 120.400 0.067 0.000 2.032 489 K HA -0.193 4.119 4.320 -0.014 0.000 0.209 489 K C 1.984 178.607 176.600 0.039 0.000 1.048 489 K CA 1.721 58.041 56.287 0.055 0.000 0.927 489 K CB -0.113 32.417 32.500 0.050 0.000 0.712 489 K HN 0.313 nan 8.250 nan 0.000 0.441 490 K N -0.222 120.201 120.400 0.037 0.000 1.985 490 K HA -0.122 4.190 4.320 -0.014 0.000 0.210 490 K C 2.212 178.824 176.600 0.020 0.000 1.047 490 K CA 1.996 58.300 56.287 0.028 0.000 0.932 490 K CB -0.547 31.971 32.500 0.030 0.000 0.716 490 K HN 0.357 nan 8.250 nan 0.000 0.439 491 T N 0.727 115.295 114.554 0.023 0.000 2.881 491 T HA -0.113 4.229 4.350 -0.014 0.000 0.270 491 T C 1.822 176.523 174.700 0.002 0.000 1.068 491 T CA 0.785 62.894 62.100 0.014 0.000 1.131 491 T CB -0.056 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 1.074 122.301 121.223 0.006 0.000 2.156 492 L HA 0.231 4.563 4.340 -0.014 0.000 0.208 492 L C 2.887 179.741 176.870 -0.027 0.000 1.095 492 L CA 1.230 56.057 54.840 -0.021 0.000 0.770 492 L CB -0.981 41.068 42.059 -0.017 0.000 0.914 492 L HN 0.281 nan 8.230 nan 0.000 0.439 493 S N -1.017 114.676 115.700 -0.010 0.000 2.368 493 S HA -0.218 4.244 4.470 -0.014 0.000 0.224 493 S C 1.807 176.398 174.600 -0.015 0.000 1.029 493 S CA 1.227 59.420 58.200 -0.012 0.000 0.988 493 S CB -0.067 63.133 63.200 0.001 0.000 0.838 493 S HN 0.492 nan 8.310 nan 0.000 0.462 494 Q N 1.414 121.208 119.800 -0.010 0.000 2.030 494 Q HA -0.099 4.233 4.340 -0.014 0.000 0.204 494 Q C 2.037 178.026 176.000 -0.020 0.000 0.986 494 Q CA 1.511 57.308 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 0.099 121.306 121.223 -0.026 0.000 2.042 495 L HA -0.130 4.201 4.340 -0.014 0.000 0.210 495 L C 2.359 179.202 176.870 -0.045 0.000 1.076 495 L CA 2.430 57.247 54.840 -0.038 0.000 0.749 495 L CB -1.190 40.837 42.059 -0.052 0.000 0.893 495 L HN 0.366 nan 8.230 nan 0.000 0.432 496 S N -1.447 114.225 115.700 -0.046 0.000 2.442 496 S HA -0.186 4.276 4.470 -0.014 0.000 0.236 496 S C 1.852 176.429 174.600 -0.038 0.000 1.007 496 S CA 1.322 59.492 58.200 -0.049 0.000 0.965 496 S CB -0.174 62.996 63.200 -0.050 0.000 0.773 496 S HN 0.697 nan 8.310 nan 0.000 0.504 497 Q N -0.323 119.459 119.800 -0.030 0.000 2.398 497 Q HA 0.149 4.480 4.340 -0.014 0.000 0.204 497 Q C 1.534 177.520 176.000 -0.023 0.000 0.932 497 Q CA 0.416 56.204 55.803 -0.024 0.000 0.916 497 Q CB 0.102 28.829 28.738 -0.018 0.000 1.024 497 Q HN 0.626 nan 8.270 nan 0.000 0.504 498 Q N 0.226 120.011 119.800 -0.025 0.000 2.365 498 Q HA 0.007 4.338 4.340 -0.014 0.000 0.203 498 Q C 0.013 175.997 176.000 -0.027 0.000 0.929 498 Q CA 0.447 56.237 55.803 -0.023 0.000 0.948 498 Q CB 0.553 29.278 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 4.550 4.350 -0.014 0.000 0.179 499 E C 0.095 176.674 176.600 -0.036 0.000 0.951 499 E CA -0.100 56.279 56.400 -0.036 0.000 1.326 499 E CB 1.224 30.897 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 3.952 3.960 -0.014 0.000 0.244 500 G HA3 0.000 3.952 3.960 -0.014 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