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 1fl2_1_A DATA FIRST_RESID 212 DATA SEQUENCE AYDVLIVGSG PAGAAAAIYS ARKGIRTGLM GERFGGQILD TVDIENYISV DATA SEQUENCE PKTEGQKLAG ALKVHVDEYD VDVIDSQSAS KLIPAAVEGG LHQIETASGA DATA SEQUENCE VLKARSIIVA TGAKWRNMNV PGEDQYRTKG VTYCPHCDGP LFKGKRVAVI DATA SEQUENCE GGGNSGVEAA IDLAGIVEHV TLLEFAPEMK ADQVLQDKLR SLKNVDIILN DATA SEQUENCE AQTTEVKGDG SKVVGLEYRD RVSGDIHNIE LAGIFVQIGL LPNTNWLEGA DATA SEQUENCE VERNRMGEII IDAKCETNVK GVFAAGDCTT VPYKQIIIAT GEGAKASLSA DATA SEQUENCE FDYLIRTKTA 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 212 A HA 0.000 nan 4.320 nan 0.000 0.244 212 A C 0.000 177.515 177.584 -0.115 0.000 1.274 212 A CA 0.000 51.988 52.037 -0.081 0.000 0.836 212 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 213 Y N 1.299 121.639 120.300 0.066 0.000 2.314 213 Y HA 0.222 4.772 4.550 -0.000 0.000 0.334 213 Y C 1.321 177.275 175.900 0.089 0.000 1.266 213 Y CA 0.271 58.416 58.100 0.075 0.000 1.391 213 Y CB 0.753 39.261 38.460 0.079 0.000 1.306 213 Y HN 0.750 nan 8.280 nan 0.000 0.558 214 D N 0.234 120.790 120.400 0.260 0.000 2.162 214 D HA -0.036 4.604 4.640 -0.000 0.000 0.203 214 D C -0.410 176.030 176.300 0.232 0.000 0.967 214 D CA 1.121 55.244 54.000 0.205 0.000 0.840 214 D CB 0.403 41.310 40.800 0.178 0.000 0.972 214 D HN 0.179 nan 8.370 nan 0.000 0.482 215 V N 0.976 121.032 119.914 0.237 0.000 2.686 215 V HA 0.418 4.538 4.120 -0.000 0.000 0.306 215 V C -1.861 174.295 176.094 0.104 0.000 1.065 215 V CA -0.871 61.536 62.300 0.179 0.000 0.894 215 V CB 2.326 34.232 31.823 0.138 0.000 1.004 215 V HN -0.074 nan 8.190 nan 0.000 0.424 216 L N 7.748 129.005 121.223 0.057 0.000 2.343 216 L HA 0.689 5.029 4.340 -0.000 0.000 0.278 216 L C -0.817 176.033 176.870 -0.034 0.000 0.996 216 L CA 0.088 54.870 54.840 -0.096 0.000 0.831 216 L CB 1.439 43.457 42.059 -0.068 0.000 1.232 216 L HN 0.622 nan 8.230 nan 0.000 0.413 217 I N 5.780 126.309 120.570 -0.068 0.000 2.315 217 I HA 0.359 4.529 4.170 -0.000 0.000 0.291 217 I C -0.530 175.565 176.117 -0.037 0.000 1.006 217 I CA -0.718 60.568 61.300 -0.023 0.000 1.265 217 I CB 1.622 39.610 38.000 -0.019 0.000 1.387 217 I HN 0.260 nan 8.210 nan 0.000 0.475 218 V N 5.906 125.821 119.914 0.001 0.000 2.333 218 V HA 0.799 4.919 4.120 -0.000 0.000 0.274 218 V C 0.437 176.525 176.094 -0.011 0.000 1.028 218 V CA -0.428 61.864 62.300 -0.013 0.000 0.851 218 V CB 0.526 32.379 31.823 0.050 0.000 1.000 218 V HN 1.058 nan 8.190 nan 0.000 0.456 219 G N 3.782 112.549 108.800 -0.054 0.000 3.226 219 G HA2 0.045 4.005 3.960 -0.000 0.000 0.685 219 G HA3 0.045 4.005 3.960 -0.000 0.000 0.685 219 G C -0.215 174.628 174.900 -0.095 0.000 1.207 219 G CA -0.298 44.763 45.100 -0.064 0.000 0.877 219 G HN 1.277 nan 8.290 nan 0.000 0.585 220 S N 1.078 116.690 115.700 -0.147 0.000 2.592 220 S HA 0.655 5.125 4.470 -0.000 0.000 0.243 220 S C 1.130 175.439 174.600 -0.485 0.000 1.160 220 S CA 0.570 58.599 58.200 -0.285 0.000 1.145 220 S CB 0.795 63.865 63.200 -0.216 0.000 0.909 220 S HN 1.817 nan 8.310 nan 0.000 0.487 221 G N 2.276 110.902 108.800 -0.291 0.000 2.509 221 G HA2 0.479 4.439 3.960 -0.000 0.000 0.269 221 G HA3 0.479 4.439 3.960 -0.000 0.000 0.269 221 G C -1.726 173.026 174.900 -0.248 0.000 1.416 221 G CA -1.704 43.241 45.100 -0.259 0.000 1.052 221 G HN 0.202 nan 8.290 nan 0.000 0.542 222 P HA -0.135 nan 4.420 nan 0.000 0.215 222 P C 2.120 179.390 177.300 -0.050 0.000 1.157 222 P CA 2.441 65.494 63.100 -0.078 0.000 0.874 222 P CB 0.037 31.731 31.700 -0.010 0.000 0.790 223 A N -0.301 122.492 122.820 -0.045 0.000 1.858 223 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 223 A C 2.530 180.087 177.584 -0.046 0.000 1.190 223 A CA 2.193 54.210 52.037 -0.034 0.000 0.617 223 A CB -1.905 17.080 19.000 -0.025 0.000 0.827 223 A HN 0.279 nan 8.150 nan 0.000 0.443 224 G N -0.649 108.109 108.800 -0.069 0.000 2.418 224 G HA2 0.012 3.972 3.960 -0.000 0.000 0.217 224 G HA3 0.012 3.972 3.960 -0.000 0.000 0.217 224 G C 1.748 176.616 174.900 -0.052 0.000 1.158 224 G CA 1.521 46.583 45.100 -0.064 0.000 0.771 224 G HN 0.813 nan 8.290 nan 0.000 0.545 225 A N 1.229 123.992 122.820 -0.094 0.000 1.902 225 A HA 0.248 4.568 4.320 -0.000 0.000 0.217 225 A C 2.833 180.436 177.584 0.031 0.000 1.181 225 A CA 2.321 54.349 52.037 -0.015 0.000 0.623 225 A CB -0.847 18.118 19.000 -0.059 0.000 0.818 225 A HN 0.795 nan 8.150 nan 0.000 0.443 226 A N -0.121 122.708 122.820 0.016 0.000 1.902 226 A HA 0.135 4.455 4.320 -0.000 0.000 0.217 226 A C 2.519 180.135 177.584 0.053 0.000 1.181 226 A CA 2.208 54.270 52.037 0.042 0.000 0.623 226 A CB -1.065 17.940 19.000 0.009 0.000 0.818 226 A HN 1.098 nan 8.150 nan 0.000 0.443 227 A N -0.215 122.609 122.820 0.006 0.000 1.933 227 A HA 0.149 4.469 4.320 -0.000 0.000 0.218 227 A C 2.492 180.100 177.584 0.040 0.000 1.175 227 A CA 2.126 54.169 52.037 0.010 0.000 0.628 227 A CB -0.967 18.026 19.000 -0.011 0.000 0.814 227 A HN 1.062 nan 8.150 nan 0.000 0.444 228 A N -0.179 122.661 122.820 0.034 0.000 1.898 228 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 228 A C 2.115 179.702 177.584 0.005 0.000 1.181 228 A CA 1.477 53.537 52.037 0.038 0.000 0.620 228 A CB -0.561 18.482 19.000 0.072 0.000 0.819 228 A HN 0.488 nan 8.150 nan 0.000 0.442 229 I N -2.143 118.416 120.570 -0.018 0.000 2.179 229 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 229 I C 2.383 178.317 176.117 -0.306 0.000 1.088 229 I CA 1.419 62.608 61.300 -0.186 0.000 1.357 229 I CB -0.414 37.436 38.000 -0.250 0.000 1.051 229 I HN 0.363 nan 8.210 nan 0.000 0.409 230 Y N 0.825 120.984 120.300 -0.236 0.000 2.181 230 Y HA -0.251 4.298 4.550 -0.001 0.000 0.288 230 Y C 2.926 178.696 175.900 -0.217 0.000 1.146 230 Y CA 1.675 59.641 58.100 -0.223 0.000 1.164 230 Y CB -0.573 37.797 38.460 -0.150 0.000 0.982 230 Y HN 0.097 nan 8.280 nan 0.000 0.515 231 S N -0.468 115.221 115.700 -0.017 0.000 2.355 231 S HA -0.185 4.285 4.470 -0.000 0.000 0.222 231 S C 2.300 176.858 174.600 -0.070 0.000 1.031 231 S CA 1.045 59.233 58.200 -0.019 0.000 0.993 231 S CB -0.699 62.527 63.200 0.043 0.000 0.859 231 S HN 0.498 nan 8.310 nan 0.000 0.453 232 A N 1.521 124.290 122.820 -0.085 0.000 2.015 232 A HA -0.033 4.287 4.320 -0.000 0.000 0.219 232 A C 2.033 179.525 177.584 -0.153 0.000 1.163 232 A CA 0.995 53.001 52.037 -0.052 0.000 0.646 232 A CB -0.396 18.629 19.000 0.041 0.000 0.806 232 A HN 0.385 nan 8.150 nan 0.000 0.448 233 R N -0.240 120.025 120.500 -0.392 0.000 2.237 233 R HA -0.033 4.307 4.340 -0.000 0.000 0.219 233 R C 1.206 177.343 176.300 -0.272 0.000 1.080 233 R CA 1.157 56.985 56.100 -0.453 0.000 0.995 233 R CB -0.087 29.803 30.300 -0.684 0.000 0.875 233 R HN 0.439 nan 8.270 nan 0.000 0.462 234 K N -0.639 119.603 120.400 -0.263 0.000 2.404 234 K HA 0.113 4.433 4.320 -0.000 0.000 0.194 234 K C 0.799 177.343 176.600 -0.093 0.000 1.023 234 K CA 0.569 56.684 56.287 -0.285 0.000 1.094 234 K CB 0.962 33.097 32.500 -0.608 0.000 0.841 234 K HN 0.317 nan 8.250 nan 0.000 0.523 235 G N 2.683 111.464 108.800 -0.033 0.000 2.184 235 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.264 235 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.264 235 G C 0.333 175.280 174.900 0.078 0.000 0.975 235 G CA 0.534 45.655 45.100 0.036 0.000 0.642 235 G HN 0.474 nan 8.290 nan 0.000 0.536 236 I N -2.053 118.579 120.570 0.103 0.000 2.886 236 I HA 0.646 4.816 4.170 -0.000 0.000 0.299 236 I C 0.768 176.967 176.117 0.138 0.000 1.044 236 I CA -1.153 60.234 61.300 0.146 0.000 1.310 236 I CB 0.731 38.862 38.000 0.218 0.000 1.441 236 I HN 0.053 nan 8.210 nan 0.000 0.578 237 R N 2.889 123.479 120.500 0.149 0.000 2.343 237 R HA 0.236 4.576 4.340 -0.000 0.000 0.326 237 R C -0.994 175.471 176.300 0.274 0.000 1.055 237 R CA 0.071 56.280 56.100 0.181 0.000 0.961 237 R CB 0.180 30.557 30.300 0.128 0.000 0.978 237 R HN 0.793 nan 8.270 nan 0.000 0.443 238 T N 3.026 117.733 114.554 0.256 0.000 2.786 238 T HA 0.431 4.781 4.350 -0.000 0.000 0.283 238 T C -0.127 174.649 174.700 0.127 0.000 0.992 238 T CA -0.633 61.578 62.100 0.186 0.000 0.954 238 T CB 1.796 70.731 68.868 0.111 0.000 0.934 238 T HN 0.693 nan 8.240 nan 0.000 0.440 239 G N 1.994 110.686 108.800 -0.180 0.000 2.415 239 G HA2 0.631 4.591 3.960 -0.000 0.000 0.327 239 G HA3 0.631 4.591 3.960 -0.000 0.000 0.327 239 G C -1.415 173.312 174.900 -0.288 0.000 1.182 239 G CA -0.550 44.212 45.100 -0.563 0.000 0.924 239 G HN 0.610 nan 8.290 nan 0.000 0.470 240 L N 2.813 123.944 121.223 -0.152 0.000 2.377 240 L HA 0.653 4.993 4.340 -0.000 0.000 0.270 240 L C -0.435 176.406 176.870 -0.048 0.000 0.991 240 L CA -0.778 54.028 54.840 -0.058 0.000 0.851 240 L CB 1.481 43.568 42.059 0.047 0.000 1.218 240 L HN 0.555 nan 8.230 nan 0.000 0.420 241 M N 4.348 123.901 119.600 -0.079 0.000 2.114 241 M HA 0.781 5.261 4.480 -0.000 0.000 0.332 241 M C -0.469 175.794 176.300 -0.063 0.000 1.014 241 M CA -0.285 54.976 55.300 -0.066 0.000 0.956 241 M CB 1.187 33.728 32.600 -0.098 0.000 1.551 241 M HN 0.753 nan 8.290 nan 0.000 0.427 242 G N 2.940 111.717 108.800 -0.037 0.000 2.694 242 G HA2 0.361 4.321 3.960 -0.000 0.000 0.290 242 G HA3 0.361 4.321 3.960 -0.000 0.000 0.290 242 G C -0.473 174.401 174.900 -0.043 0.000 1.386 242 G CA -0.434 44.633 45.100 -0.054 0.000 0.872 242 G HN 0.798 nan 8.290 nan 0.000 0.475 243 E N -0.663 119.501 120.200 -0.060 0.000 2.046 243 E HA 0.025 4.375 4.350 -0.000 0.000 0.190 243 E C 0.902 177.495 176.600 -0.012 0.000 0.982 243 E CA 0.711 57.082 56.400 -0.048 0.000 0.800 243 E CB 0.286 29.948 29.700 -0.064 0.000 0.756 243 E HN 0.301 nan 8.360 nan 0.000 0.449 244 R N 0.168 120.666 120.500 -0.004 0.000 2.512 244 R HA 0.144 4.484 4.340 -0.000 0.000 0.291 244 R C -1.548 174.784 176.300 0.053 0.000 1.097 244 R CA -0.484 55.637 56.100 0.035 0.000 0.940 244 R CB 0.683 30.993 30.300 0.016 0.000 1.198 244 R HN -0.053 nan 8.270 nan 0.000 0.429 245 F N 3.707 123.648 119.950 -0.015 0.000 2.608 245 F HA 0.219 4.745 4.527 -0.001 0.000 0.380 245 F C 1.299 177.095 175.800 -0.007 0.000 1.083 245 F CA 2.609 60.603 58.000 -0.010 0.000 1.266 245 F CB 0.926 39.923 39.000 -0.005 0.000 1.076 245 F HN 0.875 nan 8.300 nan 0.000 0.574 246 G N 2.747 111.275 108.800 -0.452 0.000 2.278 246 G HA2 0.019 3.979 3.960 -0.000 0.000 0.210 246 G HA3 0.019 3.979 3.960 -0.000 0.000 0.210 246 G C 1.000 175.808 174.900 -0.153 0.000 1.000 246 G CA 0.251 45.233 45.100 -0.198 0.000 0.635 246 G HN 1.969 nan 8.290 nan 0.000 0.495 247 G N 0.167 108.887 108.800 -0.134 0.000 2.582 247 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.288 247 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.288 247 G C 0.958 175.835 174.900 -0.038 0.000 1.247 247 G CA 1.196 46.244 45.100 -0.086 0.000 0.972 247 G HN 1.056 nan 8.290 nan 0.000 0.557 248 Q N 0.250 120.037 119.800 -0.021 0.000 2.291 248 Q HA -0.083 4.257 4.340 -0.000 0.000 0.206 248 Q C 2.785 178.799 176.000 0.024 0.000 0.976 248 Q CA 1.745 57.554 55.803 0.010 0.000 0.875 248 Q CB -0.225 28.537 28.738 0.039 0.000 0.927 248 Q HN 0.951 nan 8.270 nan 0.000 0.450 249 I N -2.839 117.739 120.570 0.014 0.000 2.756 249 I HA -0.182 3.988 4.170 -0.000 0.000 0.262 249 I C 1.824 177.955 176.117 0.024 0.000 1.225 249 I CA 0.764 62.077 61.300 0.022 0.000 1.472 249 I CB -0.416 37.584 38.000 0.001 0.000 1.094 249 I HN 0.025 nan 8.210 nan 0.000 0.454 250 L N 2.114 123.349 121.223 0.019 0.000 2.131 250 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 250 L C 1.913 178.799 176.870 0.027 0.000 1.092 250 L CA 1.702 56.558 54.840 0.027 0.000 0.759 250 L CB -0.818 41.256 42.059 0.026 0.000 0.903 250 L HN 0.563 nan 8.230 nan 0.000 0.435 251 D N -1.892 118.524 120.400 0.027 0.000 2.336 251 D HA -0.014 4.626 4.640 -0.000 0.000 0.228 251 D C 0.674 177.003 176.300 0.049 0.000 1.120 251 D CA 0.071 54.090 54.000 0.032 0.000 0.839 251 D CB 0.291 41.104 40.800 0.021 0.000 0.932 251 D HN -0.002 nan 8.370 nan 0.000 0.509 252 T N -0.718 113.866 114.554 0.051 0.000 2.930 252 T HA 0.448 4.798 4.350 -0.000 0.000 0.290 252 T C 0.625 175.355 174.700 0.049 0.000 1.052 252 T CA -0.579 61.559 62.100 0.062 0.000 1.017 252 T CB 2.059 70.974 68.868 0.079 0.000 1.137 252 T HN -0.178 nan 8.240 nan 0.000 0.511 253 V N 0.893 120.836 119.914 0.049 0.000 3.793 253 V HA 0.286 4.406 4.120 -0.000 0.000 0.191 253 V C -0.010 176.109 176.094 0.041 0.000 1.187 253 V CA -0.141 62.182 62.300 0.038 0.000 1.444 253 V CB -0.225 31.617 31.823 0.033 0.000 1.591 253 V HN 0.767 nan 8.190 nan 0.000 0.465 254 D N 1.712 122.136 120.400 0.039 0.000 2.472 254 D HA 0.238 4.878 4.640 -0.000 0.000 0.248 254 D C -0.534 175.803 176.300 0.061 0.000 1.174 254 D CA 0.989 55.015 54.000 0.043 0.000 0.883 254 D CB 0.104 40.923 40.800 0.032 0.000 1.149 254 D HN 0.224 nan 8.370 nan 0.000 0.488 255 I N 1.951 122.561 120.570 0.067 0.000 2.418 255 I HA 0.138 4.308 4.170 -0.000 0.000 0.287 255 I C 0.979 177.155 176.117 0.098 0.000 1.008 255 I CA -0.319 61.036 61.300 0.092 0.000 1.104 255 I CB 1.624 39.679 38.000 0.092 0.000 1.264 255 I HN 0.230 nan 8.210 nan 0.000 0.438 256 E N 3.581 123.842 120.200 0.102 0.000 2.583 256 E HA 0.047 4.397 4.350 -0.000 0.000 0.213 256 E C 0.141 176.799 176.600 0.095 0.000 0.989 256 E CA 0.082 56.536 56.400 0.090 0.000 0.991 256 E CB 0.343 30.084 29.700 0.069 0.000 1.040 256 E HN 0.653 nan 8.360 nan 0.000 0.481 257 N N -0.287 118.485 118.700 0.121 0.000 2.238 257 N HA -0.059 4.681 4.740 -0.000 0.000 0.235 257 N C -0.613 174.965 175.510 0.113 0.000 1.209 257 N CA -0.404 52.705 53.050 0.099 0.000 0.879 257 N CB -0.405 38.137 38.487 0.092 0.000 1.136 257 N HN 0.004 nan 8.380 nan 0.000 0.517 258 Y N 2.731 123.060 120.300 0.049 0.000 2.600 258 Y HA 0.281 4.829 4.550 -0.003 0.000 0.351 258 Y C 0.252 176.176 175.900 0.041 0.000 1.042 258 Y CA -1.437 56.692 58.100 0.049 0.000 1.333 258 Y CB 0.092 38.584 38.460 0.054 0.000 1.172 258 Y HN -0.030 nan 8.280 nan 0.000 0.517 259 I N 6.300 126.694 120.570 -0.293 0.000 3.015 259 I HA -0.226 3.944 4.170 -0.000 0.000 0.309 259 I C 1.189 177.218 176.117 -0.146 0.000 1.229 259 I CA 1.798 62.980 61.300 -0.197 0.000 1.430 259 I CB -0.917 36.960 38.000 -0.206 0.000 1.347 259 I HN 0.940 nan 8.210 nan 0.000 0.544 260 S N 3.321 118.997 115.700 -0.039 0.000 2.089 260 S HA -0.121 4.349 4.470 -0.000 0.000 0.251 260 S C -0.108 174.523 174.600 0.052 0.000 1.211 260 S CA 0.365 58.569 58.200 0.006 0.000 1.307 260 S CB -1.611 61.591 63.200 0.004 0.000 1.617 260 S HN 0.376 nan 8.310 nan 0.000 0.596 261 V N 3.111 123.078 119.914 0.089 0.000 2.284 261 V HA 0.426 4.546 4.120 -0.000 0.000 0.274 261 V C -1.102 175.048 176.094 0.094 0.000 1.023 261 V CA -1.137 61.234 62.300 0.118 0.000 0.808 261 V CB 0.964 32.911 31.823 0.208 0.000 1.035 261 V HN 0.156 nan 8.190 nan 0.000 0.445 262 P HA -0.119 nan 4.420 nan 0.000 0.216 262 P C 0.303 177.638 177.300 0.058 0.000 1.150 262 P CA 1.241 64.371 63.100 0.051 0.000 0.843 262 P CB 0.289 32.011 31.700 0.036 0.000 0.787 263 K N -1.854 118.582 120.400 0.060 0.000 2.571 263 K HA 0.456 4.776 4.320 -0.000 0.000 0.252 263 K C -1.240 175.394 176.600 0.056 0.000 0.956 263 K CA -0.439 55.882 56.287 0.057 0.000 0.822 263 K CB 1.728 34.252 32.500 0.039 0.000 1.286 263 K HN -0.245 nan 8.250 nan 0.000 0.439 264 T N 1.096 115.685 114.554 0.058 0.000 2.647 264 T HA 0.509 4.859 4.350 -0.000 0.000 0.295 264 T C -1.869 172.854 174.700 0.037 0.000 1.126 264 T CA -0.558 61.568 62.100 0.044 0.000 1.040 264 T CB 1.314 70.207 68.868 0.042 0.000 1.472 264 T HN 0.615 nan 8.240 nan 0.000 0.500 265 E N -0.364 119.851 120.200 0.025 0.000 2.393 265 E HA 0.411 4.761 4.350 -0.000 0.000 0.273 265 E C 1.003 177.613 176.600 0.017 0.000 0.918 265 E CA -0.750 55.665 56.400 0.025 0.000 0.773 265 E CB 1.038 30.753 29.700 0.024 0.000 1.275 265 E HN 0.789 nan 8.360 nan 0.000 0.451 266 G N 1.018 109.832 108.800 0.023 0.000 2.529 266 G HA2 -0.361 3.598 3.960 -0.000 0.000 0.219 266 G HA3 -0.361 3.598 3.960 -0.000 0.000 0.219 266 G C 1.222 176.135 174.900 0.022 0.000 1.177 266 G CA 1.319 46.431 45.100 0.020 0.000 0.773 266 G HN 0.473 nan 8.290 nan 0.000 0.573 267 Q N -0.099 119.716 119.800 0.025 0.000 2.061 267 Q HA -0.089 4.251 4.340 -0.000 0.000 0.204 267 Q C 2.525 178.541 176.000 0.026 0.000 0.984 267 Q CA 1.650 57.469 55.803 0.028 0.000 0.846 267 Q CB -0.201 28.550 28.738 0.022 0.000 0.902 267 Q HN 0.564 nan 8.270 nan 0.000 0.421 268 K N 0.482 120.892 120.400 0.018 0.000 2.026 268 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 268 K C 2.035 178.641 176.600 0.010 0.000 1.048 268 K CA 1.063 57.358 56.287 0.013 0.000 0.929 268 K CB -0.154 32.353 32.500 0.011 0.000 0.713 268 K HN 0.100 nan 8.250 nan 0.000 0.439 269 L N 1.088 122.308 121.223 -0.006 0.000 2.017 269 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 269 L C 2.255 179.130 176.870 0.008 0.000 1.073 269 L CA 2.145 56.960 54.840 -0.041 0.000 0.745 269 L CB -0.856 41.140 42.059 -0.105 0.000 0.894 269 L HN 0.271 nan 8.230 nan 0.000 0.432 270 A N -0.682 122.165 122.820 0.046 0.000 1.933 270 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 270 A C 2.321 180.017 177.584 0.187 0.000 1.175 270 A CA 1.526 53.649 52.037 0.142 0.000 0.628 270 A CB -1.510 17.575 19.000 0.141 0.000 0.814 270 A HN 0.539 nan 8.150 nan 0.000 0.444 271 G N -0.616 108.238 108.800 0.090 0.000 2.402 271 G HA2 0.043 4.003 3.960 -0.000 0.000 0.216 271 G HA3 0.043 4.003 3.960 -0.000 0.000 0.216 271 G C 1.715 176.644 174.900 0.047 0.000 1.162 271 G CA 1.287 46.415 45.100 0.047 0.000 0.777 271 G HN 0.771 nan 8.290 nan 0.000 0.539 272 A N 0.441 123.293 122.820 0.053 0.000 1.930 272 A HA 0.164 4.484 4.320 -0.000 0.000 0.217 272 A C 2.414 180.073 177.584 0.125 0.000 1.175 272 A CA 1.033 53.102 52.037 0.054 0.000 0.627 272 A CB -0.348 18.668 19.000 0.027 0.000 0.815 272 A HN 0.347 nan 8.150 nan 0.000 0.443 273 L N -0.891 120.438 121.223 0.177 0.000 2.046 273 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 273 L C 2.621 179.709 176.870 0.363 0.000 1.077 273 L CA 1.811 56.829 54.840 0.297 0.000 0.747 273 L CB -0.328 41.915 42.059 0.305 0.000 0.896 273 L HN 0.319 nan 8.230 nan 0.000 0.432 274 K N 0.091 120.616 120.400 0.208 0.000 2.057 274 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 274 K C 1.844 178.396 176.600 -0.081 0.000 1.049 274 K CA 1.422 57.552 56.287 -0.262 0.000 0.931 274 K CB -0.502 31.650 32.500 -0.580 0.000 0.714 274 K HN 0.027 nan 8.250 nan 0.000 0.440 275 V N 0.420 120.332 119.914 -0.005 0.000 2.332 275 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 275 V C 2.308 178.459 176.094 0.095 0.000 1.055 275 V CA 2.312 64.618 62.300 0.010 0.000 1.038 275 V CB -0.615 31.208 31.823 0.000 0.000 0.651 275 V HN 0.526 nan 8.190 nan 0.000 0.450 276 H N -0.925 118.176 119.070 0.053 0.000 2.353 276 H HA -0.135 4.424 4.556 0.005 0.000 0.300 276 H C 2.297 177.729 175.328 0.174 0.000 1.090 276 H CA 1.517 57.632 56.048 0.111 0.000 1.327 276 H CB 0.257 30.112 29.762 0.154 0.000 1.383 276 H HN 0.248 nan 8.280 nan 0.000 0.508 277 V N 0.933 121.004 119.914 0.261 0.000 2.343 277 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 277 V C 1.514 177.703 176.094 0.157 0.000 1.051 277 V CA 1.973 64.401 62.300 0.214 0.000 1.036 277 V CB -0.285 31.671 31.823 0.222 0.000 0.654 277 V HN 0.509 nan 8.190 nan 0.000 0.451 278 D N -0.410 120.024 120.400 0.057 0.000 2.378 278 D HA -0.088 4.552 4.640 -0.000 0.000 0.222 278 D C 2.055 178.319 176.300 -0.059 0.000 0.980 278 D CA 0.425 54.421 54.000 -0.007 0.000 0.907 278 D CB -0.072 40.696 40.800 -0.053 0.000 0.899 278 D HN 0.426 nan 8.370 nan 0.000 0.527 279 E N -0.391 119.738 120.200 -0.118 0.000 2.347 279 E HA -0.059 4.291 4.350 -0.000 0.000 0.196 279 E C 0.066 176.269 176.600 -0.662 0.000 1.008 279 E CA 0.453 56.615 56.400 -0.397 0.000 0.852 279 E CB 0.215 29.601 29.700 -0.525 0.000 0.783 279 E HN 0.395 nan 8.360 nan 0.000 0.505 280 Y N -0.372 119.946 120.300 0.031 0.000 2.650 280 Y HA 0.251 4.801 4.550 0.000 0.000 0.331 280 Y C 0.387 176.299 175.900 0.020 0.000 1.082 280 Y CA -1.523 56.586 58.100 0.016 0.000 1.171 280 Y CB 0.653 39.114 38.460 0.001 0.000 1.326 280 Y HN -0.309 nan 8.280 nan 0.000 0.513 281 D N 1.318 121.836 120.400 0.198 0.000 2.508 281 D HA 0.287 4.927 4.640 -0.000 0.000 0.224 281 D C -1.366 175.014 176.300 0.134 0.000 1.171 281 D CA 0.375 54.450 54.000 0.125 0.000 1.006 281 D CB -0.300 40.562 40.800 0.104 0.000 1.073 281 D HN 0.236 nan 8.370 nan 0.000 0.513 282 V N 3.059 123.047 119.914 0.124 0.000 2.540 282 V HA 0.189 4.309 4.120 -0.000 0.000 0.302 282 V C -0.068 176.088 176.094 0.104 0.000 1.035 282 V CA -1.063 61.308 62.300 0.118 0.000 0.873 282 V CB 1.976 33.870 31.823 0.119 0.000 0.992 282 V HN 0.284 nan 8.190 nan 0.000 0.428 283 D N 4.081 124.556 120.400 0.125 0.000 2.393 283 D HA 0.253 4.893 4.640 -0.000 0.000 0.232 283 D C -0.353 175.991 176.300 0.074 0.000 1.192 283 D CA 0.045 54.120 54.000 0.126 0.000 0.882 283 D CB 1.147 42.094 40.800 0.245 0.000 1.038 283 D HN 0.240 nan 8.370 nan 0.000 0.499 284 V N 5.645 125.596 119.914 0.061 0.000 2.432 284 V HA 0.287 4.407 4.120 -0.000 0.000 0.271 284 V C 0.674 176.797 176.094 0.048 0.000 1.046 284 V CA -0.491 61.844 62.300 0.060 0.000 0.945 284 V CB 0.831 32.681 31.823 0.044 0.000 0.992 284 V HN 0.399 nan 8.190 nan 0.000 0.471 285 I N 4.571 125.166 120.570 0.042 0.000 2.362 285 I HA 0.473 4.642 4.170 -0.000 0.000 0.289 285 I C -0.373 175.765 176.117 0.035 0.000 0.994 285 I CA -0.099 61.218 61.300 0.030 0.000 1.158 285 I CB 1.721 39.727 38.000 0.011 0.000 1.315 285 I HN 0.513 nan 8.210 nan 0.000 0.451 286 D N 2.733 123.153 120.400 0.033 0.000 2.374 286 D HA 0.474 5.114 4.640 -0.000 0.000 0.239 286 D C -0.005 176.302 176.300 0.012 0.000 0.991 286 D CA -0.160 53.864 54.000 0.038 0.000 0.960 286 D CB 1.795 42.629 40.800 0.057 0.000 1.284 286 D HN 0.431 nan 8.370 nan 0.000 0.512 287 S N 0.215 115.917 115.700 0.004 0.000 3.672 287 S HA -0.156 4.314 4.470 -0.000 0.000 0.319 287 S C -0.581 174.001 174.600 -0.030 0.000 1.151 287 S CA 0.398 58.590 58.200 -0.012 0.000 0.911 287 S CB -0.961 62.236 63.200 -0.005 0.000 0.939 287 S HN 0.449 nan 8.310 nan 0.000 0.524 288 Q N 0.405 120.177 119.800 -0.046 0.000 2.356 288 Q HA 0.625 4.965 4.340 -0.000 0.000 0.270 288 Q C -0.718 175.211 176.000 -0.119 0.000 1.058 288 Q CA -0.361 55.400 55.803 -0.070 0.000 0.802 288 Q CB 2.232 30.935 28.738 -0.058 0.000 1.303 288 Q HN 0.267 nan 8.270 nan 0.000 0.444 289 S N 0.830 116.439 115.700 -0.151 0.000 2.456 289 S HA 0.656 5.126 4.470 -0.000 0.000 0.316 289 S C -0.309 174.086 174.600 -0.342 0.000 1.089 289 S CA -0.711 57.343 58.200 -0.243 0.000 1.101 289 S CB 1.471 64.548 63.200 -0.205 0.000 0.995 289 S HN 0.652 nan 8.310 nan 0.000 0.468 290 A N 2.323 124.802 122.820 -0.569 0.000 2.488 290 A HA 0.443 4.762 4.320 -0.000 0.000 0.249 290 A C 1.135 178.221 177.584 -0.830 0.000 1.083 290 A CA -0.244 51.340 52.037 -0.756 0.000 0.768 290 A CB 0.018 18.280 19.000 -1.229 0.000 1.017 290 A HN 0.951 nan 8.150 nan 0.000 0.496 291 S N 1.052 116.556 115.700 -0.327 0.000 2.549 291 S HA 0.317 4.787 4.470 -0.000 0.000 0.225 291 S C 0.311 175.062 174.600 0.253 0.000 1.039 291 S CA 0.183 58.357 58.200 -0.045 0.000 0.942 291 S CB 0.084 63.268 63.200 -0.028 0.000 0.881 291 S HN 0.798 nan 8.310 nan 0.000 0.503 292 K N 0.152 120.739 120.400 0.312 0.000 2.578 292 K HA 0.488 4.808 4.320 -0.000 0.000 0.269 292 K C -2.554 174.263 176.600 0.362 0.000 0.941 292 K CA -0.807 55.696 56.287 0.360 0.000 0.847 292 K CB 1.869 34.470 32.500 0.169 0.000 1.397 292 K HN 0.160 nan 8.250 nan 0.000 0.422 293 L N 5.151 126.531 121.223 0.262 0.000 2.305 293 L HA 0.559 4.899 4.340 -0.000 0.000 0.284 293 L C -1.401 175.517 176.870 0.079 0.000 1.013 293 L CA -0.234 54.703 54.840 0.162 0.000 0.819 293 L CB 1.236 43.311 42.059 0.026 0.000 1.227 293 L HN 0.583 nan 8.230 nan 0.000 0.417 294 I N 7.359 127.987 120.570 0.097 0.000 2.330 294 I HA 0.367 4.537 4.170 -0.000 0.000 0.286 294 I C -2.118 174.076 176.117 0.128 0.000 1.025 294 I CA -1.809 59.542 61.300 0.085 0.000 1.197 294 I CB 1.281 39.330 38.000 0.082 0.000 1.358 294 I HN 0.484 nan 8.210 nan 0.000 0.467 295 P HA 0.060 nan 4.420 nan 0.000 0.268 295 P C -0.191 177.238 177.300 0.215 0.000 1.204 295 P CA -0.208 63.033 63.100 0.236 0.000 0.768 295 P CB 0.687 32.443 31.700 0.093 0.000 0.842 296 A N 3.498 126.446 122.820 0.213 0.000 2.584 296 A HA 0.220 4.540 4.320 -0.000 0.000 0.239 296 A C 1.630 179.218 177.584 0.006 0.000 1.043 296 A CA 0.658 52.663 52.037 -0.052 0.000 0.756 296 A CB -0.482 18.314 19.000 -0.341 0.000 0.963 296 A HN 0.632 nan 8.150 nan 0.000 0.511 297 A N 2.568 125.389 122.820 0.003 0.000 1.968 297 A HA 0.306 4.626 4.320 -0.000 0.000 0.217 297 A C 1.083 178.668 177.584 0.001 0.000 1.169 297 A CA 1.659 53.701 52.037 0.008 0.000 0.638 297 A CB -0.746 18.259 19.000 0.008 0.000 0.812 297 A HN 1.930 nan 8.150 nan 0.000 0.446 298 V N -2.568 117.340 119.914 -0.011 0.000 2.864 298 V HA 0.510 4.630 4.120 -0.000 0.000 0.314 298 V C -0.238 175.848 176.094 -0.014 0.000 1.073 298 V CA -1.162 61.133 62.300 -0.009 0.000 0.956 298 V CB 1.466 33.282 31.823 -0.011 0.000 1.023 298 V HN 0.400 nan 8.190 nan 0.000 0.435 299 E N 1.935 122.134 120.200 -0.001 0.000 2.558 299 E HA 0.322 4.671 4.350 -0.000 0.000 0.255 299 E C 1.246 177.844 176.600 -0.004 0.000 0.968 299 E CA 1.125 57.532 56.400 0.011 0.000 0.939 299 E CB 0.103 29.810 29.700 0.011 0.000 0.921 299 E HN 1.851 nan 8.360 nan 0.000 0.477 300 G N 2.839 111.646 108.800 0.012 0.000 2.179 300 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 300 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 300 G C 0.523 175.405 174.900 -0.030 0.000 0.977 300 G CA 0.064 45.156 45.100 -0.013 0.000 0.641 300 G HN 0.908 nan 8.290 nan 0.000 0.533 301 G N -0.648 108.116 108.800 -0.060 0.000 2.651 301 G HA2 0.557 4.517 3.960 -0.000 0.000 0.260 301 G HA3 0.557 4.517 3.960 -0.000 0.000 0.260 301 G C 0.357 175.173 174.900 -0.140 0.000 1.216 301 G CA -0.616 44.437 45.100 -0.078 0.000 0.913 301 G HN 0.686 nan 8.290 nan 0.000 0.535 302 L N 0.876 122.047 121.223 -0.087 0.000 2.349 302 L HA 0.248 4.588 4.340 -0.000 0.000 0.275 302 L C 0.320 177.143 176.870 -0.079 0.000 1.115 302 L CA -0.707 54.096 54.840 -0.060 0.000 0.820 302 L CB 0.677 42.746 42.059 0.016 0.000 1.135 302 L HN 0.462 nan 8.230 nan 0.000 0.445 303 H N 2.509 121.625 119.070 0.077 0.000 2.482 303 H HA 0.420 4.976 4.556 -0.000 0.000 0.344 303 H C -0.670 174.703 175.328 0.075 0.000 1.151 303 H CA -0.331 55.753 56.048 0.060 0.000 1.300 303 H CB 1.559 31.349 29.762 0.047 0.000 1.494 303 H HN 0.535 nan 8.280 nan 0.000 0.542 304 Q N 1.444 121.371 119.800 0.211 0.000 2.375 304 Q HA 0.456 4.796 4.340 -0.000 0.000 0.271 304 Q C -0.733 175.353 176.000 0.143 0.000 1.074 304 Q CA -0.790 55.104 55.803 0.152 0.000 0.808 304 Q CB 2.802 31.607 28.738 0.112 0.000 1.327 304 Q HN 0.372 nan 8.270 nan 0.000 0.441 305 I N 2.257 122.904 120.570 0.127 0.000 2.410 305 I HA 0.301 4.471 4.170 -0.000 0.000 0.286 305 I C -0.083 176.076 176.117 0.069 0.000 1.009 305 I CA -0.379 60.989 61.300 0.114 0.000 1.111 305 I CB 1.605 39.654 38.000 0.082 0.000 1.262 305 I HN 0.655 nan 8.210 nan 0.000 0.443 306 E N 3.685 123.924 120.200 0.066 0.000 2.283 306 E HA 0.494 4.844 4.350 -0.000 0.000 0.271 306 E C -0.035 176.549 176.600 -0.026 0.000 1.031 306 E CA -0.495 55.924 56.400 0.032 0.000 0.868 306 E CB 1.819 31.548 29.700 0.049 0.000 1.094 306 E HN 0.637 nan 8.360 nan 0.000 0.401 307 T N -2.347 112.186 114.554 -0.036 0.000 2.932 307 T HA 0.514 4.864 4.350 -0.000 0.000 0.289 307 T C 0.809 175.473 174.700 -0.059 0.000 1.039 307 T CA -0.386 61.667 62.100 -0.080 0.000 1.024 307 T CB 1.699 70.525 68.868 -0.070 0.000 1.090 307 T HN 0.407 nan 8.240 nan 0.000 0.496 308 A N 1.397 124.169 122.820 -0.081 0.000 1.972 308 A HA 0.004 4.324 4.320 -0.000 0.000 0.219 308 A C 2.430 179.993 177.584 -0.034 0.000 1.169 308 A CA 1.928 53.933 52.037 -0.054 0.000 0.635 308 A CB -1.321 17.638 19.000 -0.067 0.000 0.810 308 A HN 1.270 nan 8.150 nan 0.000 0.446 309 S N -2.057 113.621 115.700 -0.036 0.000 2.515 309 S HA 0.338 4.808 4.470 -0.000 0.000 0.231 309 S C 1.373 175.965 174.600 -0.012 0.000 0.987 309 S CA 1.156 59.342 58.200 -0.022 0.000 0.936 309 S CB -0.211 62.976 63.200 -0.022 0.000 0.766 309 S HN 1.889 nan 8.310 nan 0.000 0.528 310 G N 0.010 108.804 108.800 -0.011 0.000 2.168 310 G HA2 0.094 4.054 3.960 -0.000 0.000 0.197 310 G HA3 0.094 4.054 3.960 -0.000 0.000 0.197 310 G C 0.101 175.003 174.900 0.005 0.000 0.997 310 G CA -0.190 44.909 45.100 -0.001 0.000 0.658 310 G HN 1.102 nan 8.290 nan 0.000 0.513 311 A N -0.862 121.960 122.820 0.003 0.000 2.269 311 A HA 0.952 5.272 4.320 -0.000 0.000 0.319 311 A C -0.060 177.536 177.584 0.021 0.000 1.110 311 A CA -0.092 51.954 52.037 0.014 0.000 0.847 311 A CB 2.118 21.128 19.000 0.016 0.000 1.161 311 A HN 1.626 nan 8.150 nan 0.000 0.497 312 V N 1.418 121.353 119.914 0.036 0.000 2.686 312 V HA 0.631 4.751 4.120 -0.000 0.000 0.306 312 V C -1.758 174.378 176.094 0.071 0.000 1.065 312 V CA -0.521 61.808 62.300 0.049 0.000 0.894 312 V CB 1.482 33.334 31.823 0.048 0.000 1.004 312 V HN 0.760 nan 8.190 nan 0.000 0.424 313 L N 7.107 128.386 121.223 0.094 0.000 2.346 313 L HA 0.720 5.060 4.340 -0.000 0.000 0.274 313 L C -0.181 176.786 176.870 0.161 0.000 1.007 313 L CA -0.417 54.512 54.840 0.149 0.000 0.818 313 L CB 2.166 44.336 42.059 0.185 0.000 1.284 313 L HN 0.505 nan 8.230 nan 0.000 0.424 314 K N 2.049 122.556 120.400 0.179 0.000 2.203 314 K HA 0.970 5.290 4.320 -0.000 0.000 0.251 314 K C -1.024 175.714 176.600 0.229 0.000 0.944 314 K CA -0.722 55.662 56.287 0.162 0.000 0.829 314 K CB 2.480 35.036 32.500 0.094 0.000 1.125 314 K HN 0.656 nan 8.250 nan 0.000 0.430 315 A N 1.643 124.592 122.820 0.215 0.000 2.589 315 A HA 0.426 4.746 4.320 -0.000 0.000 0.296 315 A C 0.178 177.891 177.584 0.215 0.000 1.062 315 A CA -0.737 51.449 52.037 0.248 0.000 0.686 315 A CB 1.284 20.455 19.000 0.284 0.000 1.282 315 A HN 0.684 nan 8.150 nan 0.000 0.404 316 R N 0.351 120.977 120.500 0.210 0.000 2.148 316 R HA 0.052 4.392 4.340 -0.000 0.000 0.223 316 R C 0.549 177.053 176.300 0.341 0.000 1.088 316 R CA 1.596 57.828 56.100 0.221 0.000 0.985 316 R CB -0.022 30.396 30.300 0.197 0.000 0.880 316 R HN 0.851 nan 8.270 nan 0.000 0.451 317 S N -0.666 115.226 115.700 0.320 0.000 2.564 317 S HA 0.566 5.036 4.470 -0.000 0.000 0.274 317 S C -0.852 173.888 174.600 0.233 0.000 1.124 317 S CA -1.080 57.303 58.200 0.305 0.000 0.869 317 S CB 2.257 65.652 63.200 0.325 0.000 1.105 317 S HN -0.121 nan 8.310 nan 0.000 0.472 318 I N 1.707 122.378 120.570 0.168 0.000 2.608 318 I HA 0.510 4.680 4.170 -0.000 0.000 0.295 318 I C -0.880 175.325 176.117 0.147 0.000 1.049 318 I CA -1.051 60.312 61.300 0.103 0.000 1.063 318 I CB 1.753 39.747 38.000 -0.011 0.000 1.248 318 I HN 0.780 nan 8.210 nan 0.000 0.424 319 I N 5.591 126.232 120.570 0.117 0.000 2.439 319 I HA 0.300 4.470 4.170 -0.000 0.000 0.283 319 I C -0.402 175.764 176.117 0.080 0.000 1.023 319 I CA -0.789 60.582 61.300 0.119 0.000 1.100 319 I CB 2.040 40.090 38.000 0.084 0.000 1.238 319 I HN 0.107 nan 8.210 nan 0.000 0.445 320 V N 5.680 125.639 119.914 0.075 0.000 2.432 320 V HA 0.493 4.613 4.120 -0.000 0.000 0.271 320 V C 0.709 176.842 176.094 0.066 0.000 1.046 320 V CA -0.124 62.236 62.300 0.100 0.000 0.945 320 V CB 1.197 33.065 31.823 0.074 0.000 0.992 320 V HN 0.874 nan 8.190 nan 0.000 0.471 321 A N 2.801 125.660 122.820 0.064 0.000 3.292 321 A HA 0.386 4.705 4.320 -0.000 0.000 0.231 321 A C 0.980 178.576 177.584 0.020 0.000 0.952 321 A CA 0.267 52.318 52.037 0.023 0.000 1.044 321 A CB 0.219 19.217 19.000 -0.004 0.000 1.236 321 A HN 0.828 nan 8.150 nan 0.000 0.525 322 T N -2.806 111.788 114.554 0.066 0.000 3.148 322 T HA 0.420 4.770 4.350 -0.000 0.000 0.253 322 T C 1.422 176.136 174.700 0.023 0.000 1.134 322 T CA 1.090 63.229 62.100 0.065 0.000 1.051 322 T CB -0.301 68.687 68.868 0.201 0.000 0.959 322 T HN 2.039 nan 8.240 nan 0.000 0.525 323 G N 1.589 110.388 108.800 -0.000 0.000 2.574 323 G HA2 0.199 4.159 3.960 -0.000 0.000 0.282 323 G HA3 0.199 4.159 3.960 -0.000 0.000 0.282 323 G C -0.020 174.852 174.900 -0.047 0.000 1.257 323 G CA -0.087 44.995 45.100 -0.030 0.000 0.956 323 G HN 1.590 nan 8.290 nan 0.000 0.560 324 A N -1.302 121.471 122.820 -0.078 0.000 2.581 324 A HA 0.870 5.190 4.320 -0.000 0.000 0.290 324 A C -0.626 176.888 177.584 -0.118 0.000 1.119 324 A CA 0.691 52.658 52.037 -0.118 0.000 0.670 324 A CB 1.659 20.533 19.000 -0.210 0.000 1.280 324 A HN 1.494 nan 8.150 nan 0.000 0.425 325 K N 0.051 120.375 120.400 -0.127 0.000 2.426 325 K HA 0.505 4.825 4.320 -0.000 0.000 0.254 325 K C -1.894 174.665 176.600 -0.067 0.000 0.936 325 K CA -0.200 56.040 56.287 -0.079 0.000 0.801 325 K CB 1.075 33.548 32.500 -0.045 0.000 1.139 325 K HN 0.628 nan 8.250 nan 0.000 0.424 326 W N 4.559 125.806 121.300 -0.088 0.000 2.287 326 W HA 0.293 4.952 4.660 -0.001 0.000 0.313 326 W C 0.465 176.953 176.519 -0.053 0.000 1.267 326 W CA -0.624 56.697 57.345 -0.041 0.000 1.201 326 W CB 0.883 30.340 29.460 -0.005 0.000 1.196 326 W HN 0.345 nan 8.180 nan 0.000 0.536 327 R N 3.249 123.947 120.500 0.330 0.000 2.623 327 R HA 0.039 4.378 4.340 -0.000 0.000 0.271 327 R C 0.053 176.495 176.300 0.237 0.000 1.043 327 R CA -0.164 56.056 56.100 0.199 0.000 1.083 327 R CB 0.229 30.625 30.300 0.161 0.000 0.974 327 R HN 0.460 nan 8.270 nan 0.000 0.436 328 N N 1.892 120.691 118.700 0.165 0.000 2.482 328 N HA 0.146 4.886 4.740 -0.000 0.000 0.279 328 N C 0.957 176.564 175.510 0.161 0.000 1.182 328 N CA -0.376 52.804 53.050 0.217 0.000 0.969 328 N CB 1.128 39.701 38.487 0.142 0.000 1.201 328 N HN 0.437 nan 8.380 nan 0.000 0.523 329 M N 0.275 119.971 119.600 0.160 0.000 2.319 329 M HA -0.006 4.474 4.480 -0.000 0.000 0.265 329 M C -0.320 176.040 176.300 0.099 0.000 1.068 329 M CA 0.632 55.998 55.300 0.110 0.000 1.118 329 M CB -0.187 32.466 32.600 0.089 0.000 1.395 329 M HN 0.403 nan 8.290 nan 0.000 0.435 330 N N 1.267 120.026 118.700 0.100 0.000 2.727 330 N HA -0.107 4.633 4.740 -0.000 0.000 0.251 330 N C -1.023 174.534 175.510 0.077 0.000 1.040 330 N CA 0.845 53.943 53.050 0.080 0.000 0.712 330 N CB -1.615 36.911 38.487 0.065 0.000 0.912 330 N HN 0.384 nan 8.380 nan 0.000 0.545 331 V N -3.345 116.618 119.914 0.081 0.000 2.962 331 V HA 0.816 4.936 4.120 -0.000 0.000 0.313 331 V C -2.352 173.787 176.094 0.074 0.000 1.099 331 V CA -2.082 60.264 62.300 0.077 0.000 0.971 331 V CB 2.424 34.297 31.823 0.084 0.000 1.028 331 V HN -0.153 nan 8.190 nan 0.000 0.430 332 P HA 0.401 nan 4.420 nan 0.000 0.268 332 P C 0.978 178.334 177.300 0.092 0.000 1.205 332 P CA 1.627 64.767 63.100 0.066 0.000 0.771 332 P CB 0.958 32.691 31.700 0.055 0.000 0.858 333 G N 1.822 110.682 108.800 0.101 0.000 2.258 333 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.233 333 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.233 333 G C 1.154 176.173 174.900 0.199 0.000 1.006 333 G CA 0.470 45.681 45.100 0.186 0.000 0.620 333 G HN 0.561 nan 8.290 nan 0.000 0.511 334 E N 0.545 120.824 120.200 0.132 0.000 2.038 334 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 334 E C 1.904 178.570 176.600 0.110 0.000 1.000 334 E CA 1.802 58.278 56.400 0.126 0.000 0.803 334 E CB -0.201 29.571 29.700 0.120 0.000 0.750 334 E HN 0.472 nan 8.360 nan 0.000 0.448 335 D N -0.168 120.273 120.400 0.068 0.000 2.097 335 D HA -0.220 4.420 4.640 -0.000 0.000 0.195 335 D C 2.082 178.360 176.300 -0.037 0.000 0.989 335 D CA 1.466 55.486 54.000 0.034 0.000 0.827 335 D CB -0.138 40.669 40.800 0.011 0.000 0.966 335 D HN 0.228 nan 8.370 nan 0.000 0.456 336 Q N -1.196 118.531 119.800 -0.122 0.000 2.152 336 Q HA -0.213 4.127 4.340 -0.000 0.000 0.206 336 Q C 1.042 176.729 176.000 -0.522 0.000 0.985 336 Q CA 1.409 56.998 55.803 -0.356 0.000 0.863 336 Q CB -0.176 28.247 28.738 -0.525 0.000 0.904 336 Q HN 0.518 nan 8.270 nan 0.000 0.422 337 Y N -0.090 120.221 120.300 0.019 0.000 2.468 337 Y HA 0.254 4.804 4.550 -0.001 0.000 0.268 337 Y C 0.117 176.021 175.900 0.006 0.000 1.177 337 Y CA -0.556 57.549 58.100 0.009 0.000 1.265 337 Y CB 0.481 38.939 38.460 -0.003 0.000 1.103 337 Y HN -0.099 nan 8.280 nan 0.000 0.522 338 R N 1.058 121.618 120.500 0.099 0.000 2.522 338 R HA 0.005 4.344 4.340 -0.000 0.000 0.284 338 R C 1.263 177.613 176.300 0.083 0.000 1.032 338 R CA 1.410 57.576 56.100 0.110 0.000 1.049 338 R CB 0.175 30.559 30.300 0.140 0.000 0.956 338 R HN 0.537 nan 8.270 nan 0.000 0.422 339 T N -0.890 113.709 114.554 0.074 0.000 6.974 339 T HA -0.168 4.182 4.350 -0.000 0.000 0.287 339 T C 0.273 175.011 174.700 0.064 0.000 2.146 339 T CA 1.434 63.570 62.100 0.061 0.000 3.451 339 T CB -0.794 68.107 68.868 0.055 0.000 1.630 339 T HN 0.639 nan 8.240 nan 0.000 1.173 340 K N 1.050 121.510 120.400 0.099 0.000 2.758 340 K HA 0.628 4.948 4.320 -0.000 0.000 0.208 340 K C 1.484 178.169 176.600 0.142 0.000 1.091 340 K CA 0.247 56.615 56.287 0.135 0.000 1.059 340 K CB 0.646 33.279 32.500 0.220 0.000 0.801 340 K HN 0.884 nan 8.250 nan 0.000 0.470 341 G N -0.280 108.580 108.800 0.099 0.000 2.797 341 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.195 341 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.195 341 G C -0.214 174.628 174.900 -0.096 0.000 1.026 341 G CA -0.456 44.690 45.100 0.078 0.000 0.759 341 G HN 0.065 nan 8.290 nan 0.000 0.475 342 V N 2.148 122.011 119.914 -0.085 0.000 2.461 342 V HA 0.684 4.804 4.120 -0.000 0.000 0.275 342 V C 0.486 176.372 176.094 -0.346 0.000 1.047 342 V CA 0.807 62.965 62.300 -0.237 0.000 0.955 342 V CB 1.205 32.960 31.823 -0.114 0.000 0.988 342 V HN 0.606 nan 8.190 nan 0.000 0.471 343 T N 3.910 118.083 114.554 -0.635 0.000 2.900 343 T HA 0.561 4.911 4.350 -0.000 0.000 0.303 343 T C -0.555 173.673 174.700 -0.788 0.000 1.142 343 T CA -0.305 61.448 62.100 -0.578 0.000 1.007 343 T CB 1.308 69.825 68.868 -0.585 0.000 1.156 343 T HN 0.442 nan 8.240 nan 0.000 0.490 344 Y N 1.454 121.591 120.300 -0.272 0.000 2.584 344 Y HA 0.470 5.019 4.550 -0.001 0.000 0.254 344 Y C 0.846 176.410 175.900 -0.561 0.000 1.177 344 Y CA -0.672 57.143 58.100 -0.475 0.000 1.216 344 Y CB 0.679 38.889 38.460 -0.418 0.000 1.172 344 Y HN 0.610 nan 8.280 nan 0.000 0.529 345 C N 1.683 120.908 119.300 -0.124 0.000 2.789 345 C HA 0.389 4.849 4.460 -0.000 0.000 0.324 345 C C -1.813 173.257 174.990 0.132 0.000 1.042 345 C CA -2.082 56.934 59.018 -0.004 0.000 1.396 345 C CB 0.349 28.168 27.740 0.132 0.000 1.870 345 C HN 0.165 nan 8.230 nan 0.000 0.470 346 P HA -0.116 nan 4.420 nan 0.000 0.215 346 P C 0.975 178.270 177.300 -0.008 0.000 1.153 346 P CA 1.739 64.798 63.100 -0.068 0.000 0.853 346 P CB 0.011 31.489 31.700 -0.370 0.000 0.788 347 H N -2.014 117.115 119.070 0.098 0.000 2.387 347 H HA -0.101 4.454 4.556 -0.001 0.000 0.299 347 H C 1.882 177.278 175.328 0.114 0.000 1.090 347 H CA 1.077 57.175 56.048 0.083 0.000 1.332 347 H CB -0.645 29.168 29.762 0.084 0.000 1.386 347 H HN 0.188 nan 8.280 nan 0.000 0.516 348 C N 0.353 119.805 119.300 0.253 0.000 2.489 348 C HA -0.066 4.394 4.460 -0.000 0.000 0.279 348 C C 1.763 176.883 174.990 0.217 0.000 1.266 348 C CA 0.680 59.826 59.018 0.214 0.000 1.707 348 C CB -0.172 27.684 27.740 0.194 0.000 2.059 348 C HN 0.616 nan 8.230 nan 0.000 0.481 349 D N 0.236 120.813 120.400 0.296 0.000 2.369 349 D HA 0.116 4.756 4.640 -0.000 0.000 0.211 349 D C 2.051 178.684 176.300 0.555 0.000 1.077 349 D CA 0.702 54.932 54.000 0.383 0.000 0.842 349 D CB -0.463 40.555 40.800 0.363 0.000 0.947 349 D HN 0.516 nan 8.370 nan 0.000 0.509 350 G N 2.560 111.611 108.800 0.418 0.000 2.513 350 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 350 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 350 G C -0.689 174.381 174.900 0.283 0.000 1.160 350 G CA 0.543 45.810 45.100 0.278 0.000 0.767 350 G HN 0.291 nan 8.290 nan 0.000 0.571 351 P HA 0.017 nan 4.420 nan 0.000 0.226 351 P C 1.536 178.887 177.300 0.084 0.000 1.146 351 P CA 0.615 63.785 63.100 0.117 0.000 0.773 351 P CB -0.054 31.696 31.700 0.084 0.000 0.772 352 L N -3.306 117.973 121.223 0.093 0.000 2.591 352 L HA 0.119 4.459 4.340 -0.000 0.000 0.228 352 L C 0.722 177.327 176.870 -0.442 0.000 1.133 352 L CA 0.372 55.102 54.840 -0.183 0.000 0.880 352 L CB -0.335 41.540 42.059 -0.306 0.000 1.033 352 L HN -0.066 nan 8.230 nan 0.000 0.450 353 F N -0.127 119.876 119.950 0.089 0.000 2.772 353 F HA 0.226 4.753 4.527 0.001 0.000 0.302 353 F C 0.788 176.619 175.800 0.052 0.000 1.136 353 F CA -0.732 57.319 58.000 0.084 0.000 1.322 353 F CB 0.067 39.157 39.000 0.150 0.000 0.967 353 F HN -0.184 nan 8.300 nan 0.000 0.513 354 K N 0.435 120.904 120.400 0.115 0.000 2.484 354 K HA 0.256 4.576 4.320 -0.000 0.000 0.280 354 K C 1.300 177.943 176.600 0.071 0.000 1.013 354 K CA 0.854 57.189 56.287 0.080 0.000 1.029 354 K CB 0.225 32.750 32.500 0.041 0.000 0.902 354 K HN 0.471 nan 8.250 nan 0.000 0.481 355 G N 2.365 111.208 108.800 0.072 0.000 2.168 355 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.263 355 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.263 355 G C -0.143 174.807 174.900 0.083 0.000 0.977 355 G CA 0.438 45.576 45.100 0.063 0.000 0.659 355 G HN 0.553 nan 8.290 nan 0.000 0.533 356 K N -0.423 120.056 120.400 0.131 0.000 2.238 356 K HA 0.635 4.955 4.320 -0.000 0.000 0.239 356 K C 0.254 176.950 176.600 0.160 0.000 0.987 356 K CA -1.008 55.375 56.287 0.160 0.000 0.857 356 K CB 1.538 34.188 32.500 0.249 0.000 1.154 356 K HN 0.159 nan 8.250 nan 0.000 0.439 357 R N 0.890 121.472 120.500 0.136 0.000 2.368 357 R HA 0.418 4.758 4.340 -0.000 0.000 0.302 357 R C -0.178 176.175 176.300 0.088 0.000 1.002 357 R CA -0.696 55.474 56.100 0.118 0.000 0.929 357 R CB 1.302 31.653 30.300 0.084 0.000 1.073 357 R HN 0.472 nan 8.270 nan 0.000 0.464 358 V N -1.586 118.358 119.914 0.050 0.000 3.181 358 V HA 0.964 5.084 4.120 -0.000 0.000 0.308 358 V C -1.057 175.031 176.094 -0.009 0.000 1.214 358 V CA -1.059 61.231 62.300 -0.017 0.000 1.053 358 V CB 2.040 33.825 31.823 -0.064 0.000 1.069 358 V HN 0.852 nan 8.190 nan 0.000 0.441 359 A N 0.913 123.723 122.820 -0.016 0.000 2.380 359 A HA 0.939 5.259 4.320 -0.000 0.000 0.315 359 A C -0.999 176.578 177.584 -0.010 0.000 1.101 359 A CA -0.765 51.255 52.037 -0.028 0.000 0.771 359 A CB 2.039 21.015 19.000 -0.040 0.000 1.287 359 A HN 1.520 nan 8.150 nan 0.000 0.436 360 V N 3.053 122.932 119.914 -0.058 0.000 2.487 360 V HA 0.360 4.480 4.120 -0.000 0.000 0.298 360 V C -0.811 175.244 176.094 -0.064 0.000 1.028 360 V CA -0.492 61.770 62.300 -0.064 0.000 0.860 360 V CB 1.478 33.227 31.823 -0.123 0.000 0.991 360 V HN 0.681 nan 8.190 nan 0.000 0.427 361 I N 4.191 124.725 120.570 -0.059 0.000 2.312 361 I HA 0.772 4.942 4.170 -0.000 0.000 0.290 361 I C 0.675 176.782 176.117 -0.017 0.000 1.008 361 I CA 0.009 61.287 61.300 -0.037 0.000 1.226 361 I CB 0.511 38.493 38.000 -0.029 0.000 1.371 361 I HN 0.873 nan 8.210 nan 0.000 0.468 362 G N 3.851 112.653 108.800 0.004 0.000 3.101 362 G HA2 0.127 4.087 3.960 -0.000 0.000 0.672 362 G HA3 0.127 4.087 3.960 -0.000 0.000 0.672 362 G C 0.007 174.916 174.900 0.015 0.000 1.331 362 G CA -0.505 44.611 45.100 0.027 0.000 0.925 362 G HN 0.969 nan 8.290 nan 0.000 0.596 363 G N 0.383 109.201 108.800 0.029 0.000 3.707 363 G HA2 0.650 4.610 3.960 -0.000 0.000 0.286 363 G HA3 0.650 4.610 3.960 -0.000 0.000 0.286 363 G C 0.865 175.781 174.900 0.027 0.000 1.112 363 G CA 0.976 46.087 45.100 0.019 0.000 0.861 363 G HN 1.269 nan 8.290 nan 0.000 0.534 364 G N 0.006 108.830 108.800 0.041 0.000 2.543 364 G HA2 0.245 4.205 3.960 -0.000 0.000 0.290 364 G HA3 0.245 4.205 3.960 -0.000 0.000 0.290 364 G C 0.870 175.797 174.900 0.045 0.000 1.310 364 G CA -0.448 44.680 45.100 0.046 0.000 1.025 364 G HN 0.053 nan 8.290 nan 0.000 0.502 365 N N -0.171 118.559 118.700 0.049 0.000 2.061 365 N HA -0.144 4.596 4.740 -0.000 0.000 0.193 365 N C 2.563 178.115 175.510 0.070 0.000 1.030 365 N CA 1.619 54.700 53.050 0.053 0.000 0.856 365 N CB -0.417 38.102 38.487 0.054 0.000 1.023 365 N HN 0.358 nan 8.380 nan 0.000 0.424 366 S N -0.008 115.755 115.700 0.105 0.000 2.353 366 S HA -0.097 4.373 4.470 -0.000 0.000 0.222 366 S C 2.058 176.689 174.600 0.052 0.000 1.035 366 S CA 1.430 59.711 58.200 0.136 0.000 1.025 366 S CB -0.825 62.538 63.200 0.271 0.000 0.902 366 S HN 0.585 nan 8.310 nan 0.000 0.440 367 G N 1.130 109.951 108.800 0.034 0.000 2.404 367 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.215 367 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.215 367 G C 1.476 176.347 174.900 -0.048 0.000 1.174 367 G CA 0.965 46.049 45.100 -0.026 0.000 0.780 367 G HN 0.417 nan 8.290 nan 0.000 0.537 368 V N 0.820 120.721 119.914 -0.021 0.000 2.343 368 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 368 V C 2.736 178.806 176.094 -0.039 0.000 1.051 368 V CA 2.039 64.319 62.300 -0.032 0.000 1.036 368 V CB -0.416 31.399 31.823 -0.013 0.000 0.654 368 V HN 0.404 nan 8.190 nan 0.000 0.451 369 E N 0.261 120.452 120.200 -0.014 0.000 2.077 369 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 369 E C 2.379 178.948 176.600 -0.052 0.000 0.989 369 E CA 1.419 57.815 56.400 -0.006 0.000 0.800 369 E CB -0.300 29.429 29.700 0.049 0.000 0.746 369 E HN 0.594 nan 8.360 nan 0.000 0.452 370 A N 1.656 124.421 122.820 -0.092 0.000 1.902 370 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 370 A C 2.426 179.866 177.584 -0.240 0.000 1.181 370 A CA 1.877 53.796 52.037 -0.196 0.000 0.623 370 A CB -0.552 18.300 19.000 -0.246 0.000 0.818 370 A HN 0.285 nan 8.150 nan 0.000 0.443 371 A N -0.086 122.620 122.820 -0.190 0.000 1.902 371 A HA -0.071 4.248 4.320 -0.000 0.000 0.217 371 A C 2.118 179.606 177.584 -0.160 0.000 1.181 371 A CA 1.508 53.430 52.037 -0.192 0.000 0.623 371 A CB -0.610 18.303 19.000 -0.145 0.000 0.818 371 A HN 0.503 nan 8.150 nan 0.000 0.443 372 I N -0.155 120.346 120.570 -0.115 0.000 2.179 372 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 372 I C 2.382 178.444 176.117 -0.092 0.000 1.088 372 I CA 1.681 62.928 61.300 -0.089 0.000 1.357 372 I CB -0.403 37.563 38.000 -0.056 0.000 1.051 372 I HN 0.375 nan 8.210 nan 0.000 0.409 373 D N 1.466 121.807 120.400 -0.097 0.000 2.087 373 D HA -0.189 4.451 4.640 -0.000 0.000 0.192 373 D C 2.234 178.461 176.300 -0.122 0.000 0.993 373 D CA 1.787 55.734 54.000 -0.088 0.000 0.828 373 D CB -0.262 40.489 40.800 -0.082 0.000 0.968 373 D HN 0.250 nan 8.370 nan 0.000 0.448 374 L N 0.351 121.451 121.223 -0.205 0.000 2.079 374 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 374 L C 2.761 179.545 176.870 -0.144 0.000 1.081 374 L CA 1.220 55.924 54.840 -0.228 0.000 0.752 374 L CB -0.591 41.224 42.059 -0.407 0.000 0.896 374 L HN 0.051 nan 8.230 nan 0.000 0.433 375 A N 0.323 123.057 122.820 -0.142 0.000 2.024 375 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 375 A C 2.293 179.834 177.584 -0.072 0.000 1.164 375 A CA 1.763 53.732 52.037 -0.115 0.000 0.643 375 A CB -1.070 17.855 19.000 -0.125 0.000 0.806 375 A HN 0.477 nan 8.150 nan 0.000 0.451 376 G N -1.144 107.619 108.800 -0.062 0.000 2.813 376 G HA2 0.194 4.154 3.960 -0.000 0.000 0.209 376 G HA3 0.194 4.154 3.960 -0.000 0.000 0.209 376 G C 1.221 176.108 174.900 -0.022 0.000 1.150 376 G CA 0.892 45.969 45.100 -0.038 0.000 0.785 376 G HN 0.514 nan 8.290 nan 0.000 0.535 377 I N -0.162 120.395 120.570 -0.022 0.000 3.971 377 I HA 0.158 4.328 4.170 -0.000 0.000 0.303 377 I C 1.012 177.146 176.117 0.029 0.000 1.233 377 I CA 0.045 61.349 61.300 0.006 0.000 1.346 377 I CB 0.477 38.486 38.000 0.015 0.000 1.273 377 I HN 0.022 nan 8.210 nan 0.000 0.448 378 V N -1.473 118.454 119.914 0.021 0.000 3.234 378 V HA 0.330 4.450 4.120 -0.000 0.000 0.317 378 V C 1.188 177.308 176.094 0.044 0.000 1.081 378 V CA -0.349 61.986 62.300 0.058 0.000 1.037 378 V CB 1.702 33.569 31.823 0.074 0.000 1.148 378 V HN 0.288 nan 8.190 nan 0.000 0.453 379 E N 0.272 120.518 120.200 0.076 0.000 2.028 379 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 379 E C 0.182 176.854 176.600 0.120 0.000 0.988 379 E CA 1.496 57.947 56.400 0.085 0.000 0.799 379 E CB 0.105 29.862 29.700 0.094 0.000 0.755 379 E HN 0.909 nan 8.360 nan 0.000 0.447 380 H N -1.715 117.356 119.070 0.002 0.000 3.046 380 H HA 0.426 4.981 4.556 -0.000 0.000 0.363 380 H C -1.822 173.487 175.328 -0.032 0.000 1.203 380 H CA -0.825 55.214 56.048 -0.015 0.000 1.169 380 H CB 1.945 31.701 29.762 -0.009 0.000 1.851 380 H HN -0.103 nan 8.280 nan 0.000 0.546 381 V N 3.357 123.053 119.914 -0.363 0.000 2.588 381 V HA 0.436 4.556 4.120 -0.000 0.000 0.304 381 V C -0.560 175.431 176.094 -0.171 0.000 1.042 381 V CA -0.689 61.495 62.300 -0.195 0.000 0.877 381 V CB 1.972 33.663 31.823 -0.220 0.000 0.996 381 V HN 0.912 nan 8.190 nan 0.000 0.425 382 T N 5.736 120.265 114.554 -0.040 0.000 2.786 382 T HA 0.566 4.916 4.350 -0.000 0.000 0.283 382 T C -0.601 174.052 174.700 -0.079 0.000 0.992 382 T CA -0.216 61.867 62.100 -0.029 0.000 0.954 382 T CB 1.281 70.162 68.868 0.020 0.000 0.934 382 T HN 0.522 nan 8.240 nan 0.000 0.440 383 L N 5.028 126.194 121.223 -0.094 0.000 2.282 383 L HA 0.613 4.953 4.340 -0.000 0.000 0.288 383 L C -1.141 175.664 176.870 -0.109 0.000 1.033 383 L CA -0.797 53.986 54.840 -0.095 0.000 0.807 383 L CB 0.490 42.498 42.059 -0.085 0.000 1.209 383 L HN 0.543 nan 8.230 nan 0.000 0.423 384 L N 4.606 125.761 121.223 -0.114 0.000 2.287 384 L HA 0.483 4.823 4.340 -0.000 0.000 0.287 384 L C -0.607 176.231 176.870 -0.055 0.000 1.022 384 L CA -0.586 54.168 54.840 -0.144 0.000 0.814 384 L CB 1.685 43.626 42.059 -0.197 0.000 1.217 384 L HN 0.570 nan 8.230 nan 0.000 0.420 385 E N 2.271 122.451 120.200 -0.034 0.000 2.145 385 E HA 0.138 4.488 4.350 -0.000 0.000 0.270 385 E C 0.146 176.803 176.600 0.095 0.000 0.906 385 E CA -0.492 55.932 56.400 0.040 0.000 0.761 385 E CB 1.213 30.926 29.700 0.022 0.000 1.116 385 E HN 0.401 nan 8.360 nan 0.000 0.408 386 F N 4.037 123.984 119.950 -0.006 0.000 2.134 386 F HA 0.070 4.597 4.527 -0.000 0.000 0.299 386 F C 0.922 176.734 175.800 0.019 0.000 1.097 386 F CA 1.331 59.340 58.000 0.015 0.000 1.264 386 F CB 0.047 39.063 39.000 0.026 0.000 1.001 386 F HN 0.569 nan 8.300 nan 0.000 0.479 387 A N 0.113 123.106 122.820 0.287 0.000 2.280 387 A HA 0.295 4.615 4.320 -0.000 0.000 0.268 387 A C -1.677 175.940 177.584 0.055 0.000 1.111 387 A CA -0.834 51.305 52.037 0.171 0.000 0.814 387 A CB -0.602 18.502 19.000 0.172 0.000 1.093 387 A HN 0.169 nan 8.150 nan 0.000 0.498 388 P HA 0.015 nan 4.420 nan 0.000 0.229 388 P C -0.185 177.126 177.300 0.018 0.000 1.160 388 P CA 1.115 64.224 63.100 0.014 0.000 0.777 388 P CB 0.226 31.935 31.700 0.015 0.000 0.814 389 E N -1.388 118.831 120.200 0.031 0.000 2.390 389 E HA 0.299 4.649 4.350 -0.000 0.000 0.277 389 E C -0.953 175.667 176.600 0.032 0.000 0.939 389 E CA -0.906 55.509 56.400 0.025 0.000 0.769 389 E CB 0.885 30.597 29.700 0.020 0.000 1.251 389 E HN -0.088 nan 8.360 nan 0.000 0.450 390 M N 1.581 121.193 119.600 0.021 0.000 2.242 390 M HA 0.254 4.734 4.480 -0.000 0.000 0.344 390 M C 1.052 177.366 176.300 0.023 0.000 1.140 390 M CA -0.016 55.297 55.300 0.023 0.000 1.160 390 M CB 0.905 33.511 32.600 0.010 0.000 1.491 390 M HN 0.422 nan 8.290 nan 0.000 0.459 391 K N 1.165 121.582 120.400 0.027 0.000 2.367 391 K HA 0.237 4.557 4.320 -0.000 0.000 0.194 391 K C 0.515 177.127 176.600 0.020 0.000 1.027 391 K CA -0.204 56.097 56.287 0.024 0.000 1.075 391 K CB 0.341 32.857 32.500 0.027 0.000 0.845 391 K HN 0.793 nan 8.250 nan 0.000 0.529 392 A N 2.083 124.915 122.820 0.020 0.000 2.492 392 A HA -0.013 4.307 4.320 -0.000 0.000 0.236 392 A C -0.303 177.289 177.584 0.013 0.000 1.078 392 A CA -0.152 51.896 52.037 0.018 0.000 0.773 392 A CB 0.120 19.129 19.000 0.015 0.000 1.023 392 A HN 0.146 nan 8.150 nan 0.000 0.504 393 D N 0.563 120.972 120.400 0.014 0.000 2.506 393 D HA 0.040 4.680 4.640 -0.000 0.000 0.234 393 D C 1.136 177.440 176.300 0.007 0.000 1.143 393 D CA 0.357 54.364 54.000 0.011 0.000 0.871 393 D CB 0.608 41.415 40.800 0.012 0.000 1.190 393 D HN 0.638 nan 8.370 nan 0.000 0.459 394 Q N 1.730 121.533 119.800 0.005 0.000 2.112 394 Q HA -0.151 4.189 4.340 -0.000 0.000 0.206 394 Q C 1.772 177.773 176.000 0.001 0.000 0.987 394 Q CA 1.179 56.983 55.803 0.003 0.000 0.858 394 Q CB -0.435 28.305 28.738 0.002 0.000 0.905 394 Q HN 0.465 nan 8.270 nan 0.000 0.420 395 V N -0.532 119.383 119.914 0.002 0.000 2.392 395 V HA -0.219 3.901 4.120 -0.000 0.000 0.249 395 V C 1.793 177.887 176.094 -0.000 0.000 1.059 395 V CA 1.544 63.845 62.300 0.001 0.000 1.051 395 V CB -0.271 31.555 31.823 0.004 0.000 0.658 395 V HN 0.378 nan 8.190 nan 0.000 0.455 396 L N -0.198 121.026 121.223 0.002 0.000 2.027 396 L HA -0.123 4.217 4.340 -0.000 0.000 0.206 396 L C 2.595 179.460 176.870 -0.008 0.000 1.074 396 L CA 1.942 56.782 54.840 -0.001 0.000 0.745 396 L CB -1.302 40.761 42.059 0.006 0.000 0.898 396 L HN 0.411 nan 8.230 nan 0.000 0.433 397 Q N -0.543 119.253 119.800 -0.006 0.000 2.061 397 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 397 Q C 1.768 177.760 176.000 -0.014 0.000 0.984 397 Q CA 1.693 57.490 55.803 -0.011 0.000 0.846 397 Q CB -0.220 28.514 28.738 -0.006 0.000 0.902 397 Q HN 0.512 nan 8.270 nan 0.000 0.421 398 D N 0.531 120.925 120.400 -0.010 0.000 2.117 398 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 398 D C 1.758 178.049 176.300 -0.016 0.000 0.987 398 D CA 1.144 55.137 54.000 -0.011 0.000 0.829 398 D CB -0.119 40.676 40.800 -0.008 0.000 0.961 398 D HN 0.009 nan 8.370 nan 0.000 0.460 399 K N 0.809 121.200 120.400 -0.016 0.000 2.002 399 K HA -0.110 4.210 4.320 -0.000 0.000 0.209 399 K C 1.988 178.570 176.600 -0.030 0.000 1.048 399 K CA 0.626 56.901 56.287 -0.020 0.000 0.930 399 K CB -0.776 31.714 32.500 -0.017 0.000 0.714 399 K HN 0.051 nan 8.250 nan 0.000 0.438 400 L N 1.323 122.526 121.223 -0.034 0.000 2.012 400 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 400 L C 2.048 178.889 176.870 -0.049 0.000 1.073 400 L CA 1.813 56.624 54.840 -0.048 0.000 0.748 400 L CB -0.476 41.553 42.059 -0.049 0.000 0.891 400 L HN 0.166 nan 8.230 nan 0.000 0.431 401 R N -0.752 119.726 120.500 -0.037 0.000 2.193 401 R HA -0.093 4.247 4.340 -0.000 0.000 0.229 401 R C 2.204 178.486 176.300 -0.030 0.000 1.110 401 R CA 1.242 57.322 56.100 -0.033 0.000 0.988 401 R CB -0.493 29.793 30.300 -0.023 0.000 0.871 401 R HN 0.659 nan 8.270 nan 0.000 0.458 402 S N 0.131 115.813 115.700 -0.029 0.000 2.562 402 S HA 0.064 4.534 4.470 -0.000 0.000 0.221 402 S C 0.853 175.435 174.600 -0.030 0.000 0.975 402 S CA -0.035 58.150 58.200 -0.025 0.000 0.918 402 S CB -0.063 63.125 63.200 -0.020 0.000 0.772 402 S HN 0.091 nan 8.310 nan 0.000 0.531 403 L N 2.465 123.662 121.223 -0.043 0.000 2.305 403 L HA 0.349 4.689 4.340 -0.000 0.000 0.281 403 L C 1.572 178.409 176.870 -0.054 0.000 1.085 403 L CA -0.644 54.165 54.840 -0.053 0.000 0.813 403 L CB 1.063 43.078 42.059 -0.074 0.000 1.157 403 L HN 0.293 nan 8.230 nan 0.000 0.436 404 K N 1.809 122.186 120.400 -0.039 0.000 2.211 404 K HA -0.113 4.207 4.320 -0.000 0.000 0.203 404 K C 0.743 177.329 176.600 -0.023 0.000 1.050 404 K CA 1.225 57.499 56.287 -0.021 0.000 0.945 404 K CB -0.080 32.417 32.500 -0.004 0.000 0.732 404 K HN 0.690 nan 8.250 nan 0.000 0.451 405 N N 1.212 119.866 118.700 -0.078 0.000 2.376 405 N HA 0.073 4.813 4.740 -0.000 0.000 0.249 405 N C -0.989 174.184 175.510 -0.562 0.000 1.140 405 N CA -0.330 52.626 53.050 -0.157 0.000 0.870 405 N CB 0.715 39.156 38.487 -0.076 0.000 1.124 405 N HN -0.009 nan 8.380 nan 0.000 0.505 406 V N 0.876 120.556 119.914 -0.390 0.000 2.709 406 V HA 0.397 4.517 4.120 -0.000 0.000 0.308 406 V C -1.086 174.894 176.094 -0.189 0.000 1.062 406 V CA -0.945 61.120 62.300 -0.391 0.000 0.901 406 V CB 2.343 34.039 31.823 -0.212 0.000 1.003 406 V HN 0.405 nan 8.190 nan 0.000 0.425 407 D N 4.238 124.568 120.400 -0.116 0.000 2.757 407 D HA 0.456 5.096 4.640 -0.000 0.000 0.249 407 D C -1.129 175.149 176.300 -0.036 0.000 1.168 407 D CA -0.410 53.592 54.000 0.003 0.000 0.870 407 D CB 2.315 43.194 40.800 0.132 0.000 1.411 407 D HN 0.396 nan 8.370 nan 0.000 0.525 408 I N 2.478 123.021 120.570 -0.044 0.000 2.336 408 I HA 0.342 4.512 4.170 -0.000 0.000 0.292 408 I C -0.084 175.993 176.117 -0.067 0.000 0.991 408 I CA -0.890 60.374 61.300 -0.060 0.000 1.227 408 I CB 1.566 39.536 38.000 -0.050 0.000 1.366 408 I HN 0.280 nan 8.210 nan 0.000 0.466 409 I N 7.268 127.775 120.570 -0.104 0.000 2.382 409 I HA 0.374 4.544 4.170 -0.000 0.000 0.286 409 I C -0.212 175.840 176.117 -0.108 0.000 1.002 409 I CA -0.467 60.755 61.300 -0.129 0.000 1.135 409 I CB 1.242 39.085 38.000 -0.262 0.000 1.288 409 I HN 0.348 nan 8.210 nan 0.000 0.448 410 L N 5.883 127.070 121.223 -0.060 0.000 2.416 410 L HA 0.446 4.786 4.340 -0.000 0.000 0.262 410 L C 0.757 177.606 176.870 -0.035 0.000 1.093 410 L CA -0.724 54.095 54.840 -0.036 0.000 0.801 410 L CB 0.414 42.462 42.059 -0.018 0.000 1.191 410 L HN 0.658 nan 8.230 nan 0.000 0.459 411 N N -0.144 118.530 118.700 -0.043 0.000 2.725 411 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 411 N C -0.492 174.972 175.510 -0.077 0.000 1.103 411 N CA 0.982 53.980 53.050 -0.087 0.000 0.707 411 N CB -0.943 37.516 38.487 -0.047 0.000 1.043 411 N HN 0.703 nan 8.380 nan 0.000 0.553 412 A N 0.489 123.268 122.820 -0.068 0.000 2.271 412 A HA 0.530 4.850 4.320 -0.000 0.000 0.317 412 A C 0.153 177.755 177.584 0.029 0.000 1.245 412 A CA -0.477 51.551 52.037 -0.016 0.000 0.857 412 A CB 1.238 20.069 19.000 -0.282 0.000 1.175 412 A HN 0.231 nan 8.150 nan 0.000 0.512 413 Q N 2.276 122.155 119.800 0.132 0.000 2.341 413 Q HA 0.395 4.735 4.340 -0.000 0.000 0.268 413 Q C -0.750 175.395 176.000 0.242 0.000 1.013 413 Q CA -0.384 55.530 55.803 0.185 0.000 0.798 413 Q CB 1.190 29.984 28.738 0.092 0.000 1.253 413 Q HN 0.702 nan 8.270 nan 0.000 0.457 414 T N 2.305 116.987 114.554 0.214 0.000 2.926 414 T HA 0.085 4.435 4.350 -0.000 0.000 0.307 414 T C 1.075 175.872 174.700 0.162 0.000 1.059 414 T CA 0.525 62.746 62.100 0.202 0.000 1.122 414 T CB 0.916 69.863 68.868 0.132 0.000 0.972 414 T HN 0.801 nan 8.240 nan 0.000 0.545 415 T N -0.951 113.685 114.554 0.136 0.000 2.958 415 T HA 0.359 4.709 4.350 -0.000 0.000 0.256 415 T C 0.210 174.955 174.700 0.075 0.000 0.983 415 T CA -0.392 61.763 62.100 0.092 0.000 0.924 415 T CB 0.543 69.446 68.868 0.059 0.000 1.136 415 T HN 0.632 nan 8.240 nan 0.000 0.506 416 E N 0.195 120.442 120.200 0.078 0.000 2.400 416 E HA 0.497 4.847 4.350 -0.000 0.000 0.285 416 E C -2.127 174.512 176.600 0.065 0.000 1.005 416 E CA -0.686 55.755 56.400 0.068 0.000 0.816 416 E CB 2.576 32.307 29.700 0.052 0.000 1.220 416 E HN 0.030 nan 8.360 nan 0.000 0.426 417 V N 3.935 123.893 119.914 0.074 0.000 2.370 417 V HA 0.406 4.526 4.120 -0.000 0.000 0.279 417 V C -0.284 175.834 176.094 0.040 0.000 1.029 417 V CA -0.466 61.866 62.300 0.053 0.000 0.870 417 V CB 1.414 33.296 31.823 0.099 0.000 0.984 417 V HN 0.512 nan 8.190 nan 0.000 0.451 418 K N 3.097 123.462 120.400 -0.057 0.000 2.164 418 K HA 0.775 5.095 4.320 -0.000 0.000 0.258 418 K C 0.171 176.569 176.600 -0.336 0.000 0.951 418 K CA -0.405 55.824 56.287 -0.097 0.000 0.844 418 K CB 2.365 34.835 32.500 -0.050 0.000 1.099 418 K HN 0.852 nan 8.250 nan 0.000 0.435 419 G N 0.353 108.914 108.800 -0.399 0.000 3.022 419 G HA2 0.206 4.166 3.960 -0.000 0.000 0.284 419 G HA3 0.206 4.166 3.960 -0.000 0.000 0.284 419 G C -0.759 174.058 174.900 -0.139 0.000 1.375 419 G CA -0.602 44.119 45.100 -0.632 0.000 0.902 419 G HN 0.658 nan 8.290 nan 0.000 0.538 420 D N -2.251 118.118 120.400 -0.051 0.000 2.424 420 D HA 0.340 4.980 4.640 -0.000 0.000 0.220 420 D C 1.400 177.766 176.300 0.109 0.000 1.150 420 D CA 0.558 54.579 54.000 0.034 0.000 0.831 420 D CB 0.267 41.073 40.800 0.009 0.000 0.981 420 D HN 1.419 nan 8.370 nan 0.000 0.500 421 G N -0.582 108.358 108.800 0.233 0.000 2.234 421 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.235 421 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.235 421 G C 0.954 175.972 174.900 0.196 0.000 0.997 421 G CA 0.526 45.744 45.100 0.196 0.000 0.623 421 G HN 0.556 nan 8.290 nan 0.000 0.514 422 S N -0.302 115.547 115.700 0.250 0.000 3.056 422 S HA 0.423 4.893 4.470 -0.000 0.000 0.255 422 S C 0.718 175.495 174.600 0.294 0.000 1.079 422 S CA 1.395 59.715 58.200 0.200 0.000 0.810 422 S CB 0.201 63.461 63.200 0.100 0.000 0.810 422 S HN 1.119 nan 8.310 nan 0.000 0.477 423 K N 0.535 121.061 120.400 0.209 0.000 2.466 423 K HA 0.680 5.000 4.320 -0.000 0.000 0.260 423 K C -1.085 175.364 176.600 -0.251 0.000 1.011 423 K CA -0.853 55.488 56.287 0.090 0.000 0.871 423 K CB 1.367 33.894 32.500 0.045 0.000 1.404 423 K HN -0.003 nan 8.250 nan 0.000 0.450 424 V N 1.778 121.514 119.914 -0.296 0.000 2.763 424 V HA -0.013 4.107 4.120 -0.000 0.000 0.306 424 V C 0.981 176.947 176.094 -0.212 0.000 1.059 424 V CA 0.366 62.426 62.300 -0.401 0.000 1.138 424 V CB 1.088 32.787 31.823 -0.207 0.000 0.940 424 V HN 0.745 nan 8.190 nan 0.000 0.489 425 V N 1.087 120.874 119.914 -0.211 0.000 3.426 425 V HA 0.782 4.902 4.120 -0.000 0.000 0.279 425 V C 0.455 176.505 176.094 -0.072 0.000 1.544 425 V CA 0.754 62.991 62.300 -0.105 0.000 1.017 425 V CB 0.250 32.020 31.823 -0.089 0.000 0.821 425 V HN 1.095 nan 8.190 nan 0.000 0.432 426 G N 0.154 108.900 108.800 -0.090 0.000 2.495 426 G HA2 0.596 4.556 3.960 -0.000 0.000 0.294 426 G HA3 0.596 4.556 3.960 -0.000 0.000 0.294 426 G C -2.628 172.254 174.900 -0.031 0.000 1.397 426 G CA -0.281 44.794 45.100 -0.041 0.000 0.790 426 G HN 0.510 nan 8.290 nan 0.000 0.486 427 L N -0.060 121.173 121.223 0.017 0.000 2.455 427 L HA 0.784 5.124 4.340 -0.000 0.000 0.264 427 L C -0.589 176.344 176.870 0.106 0.000 0.968 427 L CA -0.755 54.116 54.840 0.052 0.000 0.827 427 L CB 2.180 44.272 42.059 0.055 0.000 1.317 427 L HN 0.768 nan 8.230 nan 0.000 0.407 428 E N 3.232 123.495 120.200 0.104 0.000 2.195 428 E HA 0.573 4.923 4.350 -0.000 0.000 0.271 428 E C -1.914 174.787 176.600 0.169 0.000 0.923 428 E CA -0.532 55.920 56.400 0.088 0.000 0.790 428 E CB 1.748 31.461 29.700 0.022 0.000 1.155 428 E HN 0.564 nan 8.360 nan 0.000 0.402 429 Y N 0.953 121.281 120.300 0.047 0.000 2.655 429 Y HA 0.566 5.116 4.550 -0.000 0.000 0.336 429 Y C -1.404 174.524 175.900 0.048 0.000 1.154 429 Y CA -1.356 56.773 58.100 0.049 0.000 1.055 429 Y CB 1.104 39.597 38.460 0.055 0.000 1.295 429 Y HN 0.436 nan 8.280 nan 0.000 0.465 430 R N 1.699 122.251 120.500 0.087 0.000 2.562 430 R HA 0.310 4.650 4.340 -0.000 0.000 0.298 430 R C -1.618 174.769 176.300 0.144 0.000 0.961 430 R CA -0.731 55.359 56.100 -0.017 0.000 0.881 430 R CB 1.353 31.651 30.300 -0.003 0.000 1.159 430 R HN 0.935 nan 8.270 nan 0.000 0.450 431 D N 2.559 123.013 120.400 0.091 0.000 2.325 431 D HA 0.079 4.719 4.640 -0.000 0.000 0.251 431 D C 0.606 176.921 176.300 0.025 0.000 1.196 431 D CA -0.032 54.057 54.000 0.148 0.000 0.866 431 D CB 1.024 41.928 40.800 0.174 0.000 1.101 431 D HN 0.499 nan 8.370 nan 0.000 0.476 432 R N 2.483 122.961 120.500 -0.036 0.000 2.189 432 R HA -0.034 4.306 4.340 -0.000 0.000 0.223 432 R C 1.622 177.884 176.300 -0.062 0.000 1.092 432 R CA 0.524 56.562 56.100 -0.103 0.000 0.989 432 R CB 0.091 30.237 30.300 -0.257 0.000 0.876 432 R HN 0.372 nan 8.270 nan 0.000 0.457 433 V N 0.062 119.957 119.914 -0.031 0.000 2.331 433 V HA -0.167 3.953 4.120 -0.000 0.000 0.242 433 V C 2.235 178.324 176.094 -0.008 0.000 1.034 433 V CA 2.130 64.419 62.300 -0.017 0.000 1.027 433 V CB 0.005 31.825 31.823 -0.005 0.000 0.667 433 V HN 0.408 nan 8.190 nan 0.000 0.457 434 S N -0.559 115.142 115.700 0.002 0.000 2.486 434 S HA 0.259 4.728 4.470 -0.000 0.000 0.220 434 S C 1.734 176.323 174.600 -0.018 0.000 1.011 434 S CA 0.975 59.174 58.200 -0.001 0.000 0.921 434 S CB 0.779 63.987 63.200 0.014 0.000 0.785 434 S HN 1.171 nan 8.310 nan 0.000 0.517 435 G N 1.217 110.002 108.800 -0.024 0.000 2.176 435 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.253 435 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.253 435 G C -0.473 174.380 174.900 -0.080 0.000 0.979 435 G CA 0.113 45.188 45.100 -0.042 0.000 0.641 435 G HN 0.564 nan 8.290 nan 0.000 0.530 436 D N 0.495 120.837 120.400 -0.096 0.000 2.455 436 D HA 0.409 5.049 4.640 -0.000 0.000 0.241 436 D C 1.044 177.119 176.300 -0.375 0.000 1.138 436 D CA 0.271 54.138 54.000 -0.222 0.000 0.877 436 D CB 0.838 41.506 40.800 -0.219 0.000 1.187 436 D HN 0.376 nan 8.370 nan 0.000 0.451 437 I N 1.935 122.230 120.570 -0.458 0.000 2.385 437 I HA 0.229 4.399 4.170 -0.000 0.000 0.294 437 I C 0.195 175.870 176.117 -0.737 0.000 0.988 437 I CA -0.385 60.629 61.300 -0.476 0.000 1.265 437 I CB 0.799 38.638 38.000 -0.268 0.000 1.388 437 I HN 0.280 nan 8.210 nan 0.000 0.480 438 H N 3.876 122.633 119.070 -0.523 0.000 2.894 438 H HA 0.514 5.070 4.556 -0.000 0.000 0.368 438 H C -0.902 174.238 175.328 -0.313 0.000 1.181 438 H CA -0.894 54.884 56.048 -0.449 0.000 1.146 438 H CB 1.739 31.144 29.762 -0.594 0.000 1.839 438 H HN 0.462 nan 8.280 nan 0.000 0.557 439 N N 1.020 119.741 118.700 0.036 0.000 2.240 439 N HA 0.491 5.231 4.740 -0.000 0.000 0.302 439 N C -1.200 174.382 175.510 0.120 0.000 1.106 439 N CA -0.456 52.634 53.050 0.067 0.000 0.778 439 N CB 2.675 41.177 38.487 0.024 0.000 1.431 439 N HN 0.348 nan 8.380 nan 0.000 0.479 440 I N 0.799 121.439 120.570 0.118 0.000 2.533 440 I HA 0.211 4.381 4.170 -0.000 0.000 0.290 440 I C -0.094 176.047 176.117 0.041 0.000 1.056 440 I CA -0.625 60.728 61.300 0.088 0.000 1.057 440 I CB 2.498 40.565 38.000 0.111 0.000 1.240 440 I HN 0.222 nan 8.210 nan 0.000 0.423 441 E N 6.247 126.457 120.200 0.017 0.000 2.289 441 E HA 0.539 4.889 4.350 -0.000 0.000 0.278 441 E C -1.271 175.332 176.600 0.005 0.000 1.032 441 E CA -0.382 56.019 56.400 0.002 0.000 0.854 441 E CB 1.227 30.923 29.700 -0.006 0.000 1.046 441 E HN 0.319 nan 8.360 nan 0.000 0.409 442 L N -0.945 120.278 121.223 -0.000 0.000 2.999 442 L HA 0.549 4.889 4.340 -0.000 0.000 0.274 442 L C -0.149 176.731 176.870 0.018 0.000 1.044 442 L CA -0.820 54.029 54.840 0.016 0.000 0.943 442 L CB 0.646 42.712 42.059 0.010 0.000 1.522 442 L HN 0.352 nan 8.230 nan 0.000 0.400 443 A N -0.911 121.951 122.820 0.071 0.000 2.229 443 A HA 0.826 5.146 4.320 -0.000 0.000 0.211 443 A C 0.758 178.457 177.584 0.192 0.000 1.193 443 A CA 0.725 52.847 52.037 0.142 0.000 0.879 443 A CB -0.137 19.010 19.000 0.245 0.000 0.911 443 A HN 1.238 nan 8.150 nan 0.000 0.492 444 G N -0.568 108.217 108.800 -0.026 0.000 2.667 444 G HA2 0.566 4.526 3.960 -0.000 0.000 0.298 444 G HA3 0.566 4.526 3.960 -0.000 0.000 0.298 444 G C -1.333 173.357 174.900 -0.349 0.000 1.377 444 G CA -0.453 44.414 45.100 -0.388 0.000 0.964 444 G HN 0.106 nan 8.290 nan 0.000 0.493 445 I N 1.174 121.480 120.570 -0.441 0.000 2.468 445 I HA 0.306 4.476 4.170 -0.000 0.000 0.284 445 I C -1.178 174.643 176.117 -0.494 0.000 1.038 445 I CA -0.481 60.635 61.300 -0.307 0.000 1.083 445 I CB 1.771 39.642 38.000 -0.215 0.000 1.223 445 I HN 0.247 nan 8.210 nan 0.000 0.443 446 F N 5.986 125.719 119.950 -0.361 0.000 2.371 446 F HA 0.346 4.872 4.527 -0.001 0.000 0.363 446 F C 0.303 175.872 175.800 -0.385 0.000 1.122 446 F CA -0.738 57.023 58.000 -0.398 0.000 1.129 446 F CB 1.232 40.018 39.000 -0.356 0.000 1.173 446 F HN 0.043 nan 8.300 nan 0.000 0.489 447 V N 4.791 124.469 119.914 -0.393 0.000 2.389 447 V HA 0.208 4.328 4.120 -0.000 0.000 0.264 447 V C 0.125 176.031 176.094 -0.313 0.000 1.049 447 V CA -0.357 61.760 62.300 -0.305 0.000 0.932 447 V CB 0.794 32.400 31.823 -0.363 0.000 1.011 447 V HN 0.626 nan 8.190 nan 0.000 0.475 448 Q N 4.279 123.968 119.800 -0.185 0.000 2.506 448 Q HA 0.406 4.746 4.340 -0.000 0.000 0.380 448 Q C 0.899 176.950 176.000 0.086 0.000 0.867 448 Q CA -0.117 55.580 55.803 -0.177 0.000 1.093 448 Q CB 1.287 29.930 28.738 -0.159 0.000 1.388 448 Q HN 0.779 nan 8.270 nan 0.000 0.400 449 I N -0.561 120.097 120.570 0.148 0.000 2.286 449 I HA -0.012 4.158 4.170 -0.000 0.000 0.245 449 I C 1.113 177.363 176.117 0.221 0.000 1.104 449 I CA 1.104 62.496 61.300 0.154 0.000 1.397 449 I CB 0.337 38.411 38.000 0.123 0.000 1.072 449 I HN 0.324 nan 8.210 nan 0.000 0.417 450 G N 0.159 109.199 108.800 0.400 0.000 2.361 450 G HA2 0.404 4.364 3.960 -0.000 0.000 0.299 450 G HA3 0.404 4.364 3.960 -0.000 0.000 0.299 450 G C -2.242 172.778 174.900 0.200 0.000 1.544 450 G CA -0.730 44.542 45.100 0.286 0.000 0.860 450 G HN -0.113 nan 8.290 nan 0.000 0.610 451 L N 0.399 121.497 121.223 -0.208 0.000 2.322 451 L HA 0.804 5.144 4.340 -0.000 0.000 0.281 451 L C -0.500 176.217 176.870 -0.255 0.000 1.014 451 L CA -0.907 53.625 54.840 -0.512 0.000 0.815 451 L CB 1.460 42.933 42.059 -0.977 0.000 1.247 451 L HN 0.467 nan 8.230 nan 0.000 0.421 452 L N 7.101 128.209 121.223 -0.192 0.000 2.324 452 L HA 0.465 4.805 4.340 -0.000 0.000 0.274 452 L C -2.198 174.602 176.870 -0.116 0.000 1.012 452 L CA -1.792 52.978 54.840 -0.117 0.000 0.859 452 L CB 1.263 43.285 42.059 -0.061 0.000 1.224 452 L HN 0.442 nan 8.230 nan 0.000 0.429 453 P HA -0.007 nan 4.420 nan 0.000 0.265 453 P C -0.523 176.758 177.300 -0.031 0.000 1.193 453 P CA -0.101 62.945 63.100 -0.090 0.000 0.765 453 P CB 0.412 32.054 31.700 -0.097 0.000 0.823 454 N N 2.167 120.876 118.700 0.014 0.000 2.971 454 N HA 0.040 4.780 4.740 -0.000 0.000 0.294 454 N C 0.513 176.153 175.510 0.218 0.000 1.210 454 N CA 0.391 53.507 53.050 0.110 0.000 1.157 454 N CB -0.374 38.173 38.487 0.101 0.000 1.450 454 N HN 0.480 nan 8.380 nan 0.000 0.527 455 T N -3.994 110.601 114.554 0.069 0.000 3.130 455 T HA 0.161 4.511 4.350 -0.000 0.000 0.288 455 T C 1.036 175.580 174.700 -0.260 0.000 0.936 455 T CA -0.380 61.620 62.100 -0.165 0.000 0.897 455 T CB 0.143 68.896 68.868 -0.192 0.000 1.178 455 T HN -0.038 nan 8.240 nan 0.000 0.543 456 N N 1.862 120.534 118.700 -0.046 0.000 2.364 456 N HA -0.035 4.705 4.740 -0.000 0.000 0.183 456 N C 1.596 177.085 175.510 -0.035 0.000 1.022 456 N CA 1.472 54.495 53.050 -0.045 0.000 0.883 456 N CB -0.318 38.180 38.487 0.018 0.000 0.965 456 N HN 0.790 nan 8.380 nan 0.000 0.438 457 W N 0.325 121.603 121.300 -0.037 0.000 2.611 457 W HA 0.064 4.724 4.660 -0.000 0.000 0.251 457 W C 0.618 177.115 176.519 -0.036 0.000 1.265 457 W CA 0.039 57.364 57.345 -0.033 0.000 1.295 457 W CB -0.912 28.529 29.460 -0.031 0.000 1.129 457 W HN -0.019 nan 8.180 nan 0.000 0.630 458 L N 1.006 121.777 121.223 -0.754 0.000 2.607 458 L HA 0.172 4.512 4.340 -0.000 0.000 0.228 458 L C 0.721 177.377 176.870 -0.356 0.000 1.123 458 L CA -0.016 54.392 54.840 -0.721 0.000 0.890 458 L CB -0.417 41.064 42.059 -0.964 0.000 1.103 458 L HN -0.221 nan 8.230 nan 0.000 0.468 459 E N 0.845 120.903 120.200 -0.237 0.000 2.694 459 E HA 0.005 4.355 4.350 -0.000 0.000 0.250 459 E C 1.206 177.735 176.600 -0.119 0.000 0.963 459 E CA 0.818 57.129 56.400 -0.148 0.000 0.949 459 E CB 0.209 29.856 29.700 -0.089 0.000 0.911 459 E HN 0.402 nan 8.360 nan 0.000 0.500 460 G N 2.715 111.446 108.800 -0.114 0.000 2.253 460 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.251 460 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.251 460 G C 0.938 175.778 174.900 -0.099 0.000 0.998 460 G CA 0.475 45.521 45.100 -0.089 0.000 0.621 460 G HN 0.663 nan 8.290 nan 0.000 0.524 461 A N -0.672 122.066 122.820 -0.137 0.000 1.924 461 A HA 0.665 4.985 4.320 -0.000 0.000 0.211 461 A C 1.290 178.773 177.584 -0.169 0.000 1.198 461 A CA 2.282 54.234 52.037 -0.141 0.000 0.657 461 A CB -0.046 18.856 19.000 -0.164 0.000 0.852 461 A HN 1.975 nan 8.150 nan 0.000 0.454 462 V N -2.740 117.050 119.914 -0.206 0.000 2.841 462 V HA 0.612 4.732 4.120 -0.000 0.000 0.310 462 V C -1.153 174.835 176.094 -0.177 0.000 1.090 462 V CA -1.298 60.881 62.300 -0.201 0.000 0.930 462 V CB 1.662 33.338 31.823 -0.245 0.000 1.014 462 V HN 0.134 nan 8.190 nan 0.000 0.425 463 E N 2.749 122.862 120.200 -0.146 0.000 2.437 463 E HA 0.392 4.742 4.350 -0.000 0.000 0.263 463 E C -0.209 176.312 176.600 -0.131 0.000 1.030 463 E CA 0.335 56.662 56.400 -0.122 0.000 0.934 463 E CB 0.491 30.129 29.700 -0.102 0.000 0.943 463 E HN 0.723 nan 8.360 nan 0.000 0.444 464 R N 1.454 121.885 120.500 -0.116 0.000 2.740 464 R HA 0.257 4.597 4.340 -0.000 0.000 0.273 464 R C 0.153 176.399 176.300 -0.091 0.000 0.998 464 R CA -0.950 55.082 56.100 -0.113 0.000 0.900 464 R CB 1.322 31.546 30.300 -0.126 0.000 1.223 464 R HN 0.572 nan 8.270 nan 0.000 0.466 465 N N 0.916 119.564 118.700 -0.085 0.000 2.374 465 N HA 0.031 4.771 4.740 -0.000 0.000 0.284 465 N C 0.671 176.141 175.510 -0.067 0.000 1.280 465 N CA -0.416 52.591 53.050 -0.072 0.000 0.963 465 N CB 0.294 38.738 38.487 -0.071 0.000 1.141 465 N HN 0.639 nan 8.380 nan 0.000 0.565 466 R N -1.235 119.231 120.500 -0.057 0.000 2.285 466 R HA 0.079 4.419 4.340 -0.000 0.000 0.213 466 R C 0.633 176.901 176.300 -0.053 0.000 1.068 466 R CA 0.975 57.044 56.100 -0.050 0.000 1.004 466 R CB -0.346 29.929 30.300 -0.040 0.000 0.873 466 R HN 0.455 nan 8.270 nan 0.000 0.467 467 M N 0.044 119.606 119.600 -0.063 0.000 2.371 467 M HA 0.264 4.744 4.480 -0.000 0.000 0.246 467 M C 0.802 177.053 176.300 -0.081 0.000 1.103 467 M CA 0.720 55.978 55.300 -0.069 0.000 1.010 467 M CB 1.059 33.614 32.600 -0.075 0.000 1.457 467 M HN 0.529 nan 8.290 nan 0.000 0.486 468 G N 1.408 110.158 108.800 -0.082 0.000 2.176 468 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.253 468 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.253 468 G C -0.139 174.698 174.900 -0.105 0.000 0.979 468 G CA -0.063 44.982 45.100 -0.092 0.000 0.641 468 G HN 0.509 nan 8.290 nan 0.000 0.530 469 E N 0.018 120.156 120.200 -0.103 0.000 2.354 469 E HA 0.465 4.815 4.350 -0.000 0.000 0.269 469 E C 0.732 177.267 176.600 -0.109 0.000 1.036 469 E CA -0.566 55.771 56.400 -0.106 0.000 0.876 469 E CB 1.105 30.744 29.700 -0.103 0.000 1.009 469 E HN 0.398 nan 8.360 nan 0.000 0.416 470 I N 3.773 124.274 120.570 -0.114 0.000 2.598 470 I HA -0.014 4.156 4.170 -0.000 0.000 0.284 470 I C 0.366 176.421 176.117 -0.103 0.000 1.140 470 I CA 0.096 61.322 61.300 -0.124 0.000 1.420 470 I CB 0.161 38.083 38.000 -0.130 0.000 1.387 470 I HN 0.342 nan 8.210 nan 0.000 0.553 471 I N 7.907 128.415 120.570 -0.103 0.000 2.533 471 I HA 0.163 4.333 4.170 -0.000 0.000 0.284 471 I C 0.257 176.325 176.117 -0.081 0.000 1.109 471 I CA 0.213 61.461 61.300 -0.087 0.000 1.412 471 I CB 0.145 38.096 38.000 -0.082 0.000 1.396 471 I HN 0.484 nan 8.210 nan 0.000 0.543 472 I N 2.768 123.300 120.570 -0.062 0.000 2.828 472 I HA 0.618 4.788 4.170 -0.000 0.000 0.302 472 I C -0.973 175.126 176.117 -0.030 0.000 1.101 472 I CA -1.012 60.261 61.300 -0.045 0.000 1.031 472 I CB 2.084 40.068 38.000 -0.025 0.000 1.231 472 I HN 0.411 nan 8.210 nan 0.000 0.427 473 D N 3.654 124.046 120.400 -0.013 0.000 2.539 473 D HA 0.448 5.088 4.640 -0.000 0.000 0.280 473 D C 1.152 177.458 176.300 0.010 0.000 1.208 473 D CA -0.225 53.773 54.000 -0.003 0.000 1.088 473 D CB 0.660 41.462 40.800 0.004 0.000 1.149 473 D HN 0.670 nan 8.370 nan 0.000 0.596 474 A N -0.818 122.010 122.820 0.013 0.000 2.019 474 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 474 A C 1.749 179.348 177.584 0.026 0.000 1.164 474 A CA 1.169 53.215 52.037 0.014 0.000 0.644 474 A CB -0.680 18.327 19.000 0.012 0.000 0.805 474 A HN 0.492 nan 8.150 nan 0.000 0.449 475 K N -1.788 118.642 120.400 0.050 0.000 2.458 475 K HA 0.215 4.535 4.320 -0.000 0.000 0.194 475 K C -0.019 176.659 176.600 0.129 0.000 1.024 475 K CA 0.337 56.670 56.287 0.077 0.000 1.108 475 K CB -0.384 32.182 32.500 0.111 0.000 0.846 475 K HN 0.508 nan 8.250 nan 0.000 0.518 476 C N 1.460 120.822 119.300 0.103 0.000 4.392 476 C HA -0.134 4.326 4.460 -0.000 0.000 0.280 476 C C -0.085 175.033 174.990 0.213 0.000 1.381 476 C CA 0.249 59.344 59.018 0.127 0.000 1.871 476 C CB -2.579 25.231 27.740 0.116 0.000 1.323 476 C HN 0.523 nan 8.230 nan 0.000 0.772 477 E N 1.357 121.653 120.200 0.159 0.000 2.313 477 E HA 0.438 4.788 4.350 -0.000 0.000 0.276 477 E C 0.860 177.369 176.600 -0.151 0.000 1.031 477 E CA 0.491 56.861 56.400 -0.050 0.000 0.857 477 E CB 1.012 30.696 29.700 -0.027 0.000 1.040 477 E HN 0.659 nan 8.360 nan 0.000 0.408 478 T N -0.769 113.612 114.554 -0.289 0.000 2.867 478 T HA 0.055 4.405 4.350 -0.000 0.000 0.286 478 T C 1.120 175.694 174.700 -0.209 0.000 1.022 478 T CA -0.701 61.265 62.100 -0.223 0.000 0.933 478 T CB 0.478 69.191 68.868 -0.258 0.000 1.280 478 T HN 0.560 nan 8.240 nan 0.000 0.566 479 N N -0.470 118.127 118.700 -0.171 0.000 2.515 479 N HA -0.008 4.732 4.740 -0.000 0.000 0.185 479 N C -0.080 175.343 175.510 -0.145 0.000 1.109 479 N CA 0.015 52.984 53.050 -0.134 0.000 0.903 479 N CB -0.342 38.082 38.487 -0.106 0.000 0.969 479 N HN 0.369 nan 8.380 nan 0.000 0.450 480 V N 1.586 121.377 119.914 -0.205 0.000 2.370 480 V HA 0.175 4.295 4.120 -0.000 0.000 0.279 480 V C 0.380 176.315 176.094 -0.264 0.000 1.029 480 V CA -0.994 61.190 62.300 -0.194 0.000 0.870 480 V CB 1.262 32.949 31.823 -0.225 0.000 0.984 480 V HN 0.070 nan 8.190 nan 0.000 0.451 481 K N 3.318 123.635 120.400 -0.137 0.000 2.451 481 K HA 0.351 4.671 4.320 -0.000 0.000 0.280 481 K C 1.262 177.687 176.600 -0.292 0.000 1.020 481 K CA 0.925 57.128 56.287 -0.140 0.000 1.008 481 K CB 0.376 32.937 32.500 0.102 0.000 0.917 481 K HN 1.111 nan 8.250 nan 0.000 0.478 482 G N 1.131 109.380 108.800 -0.917 0.000 2.176 482 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.253 482 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.253 482 G C -0.082 174.383 174.900 -0.726 0.000 0.979 482 G CA -0.074 44.244 45.100 -1.303 0.000 0.641 482 G HN 0.430 nan 8.290 nan 0.000 0.530 483 V N 1.204 120.564 119.914 -0.923 0.000 2.409 483 V HA 0.799 4.919 4.120 -0.000 0.000 0.291 483 V C -0.169 175.398 176.094 -0.879 0.000 1.020 483 V CA -0.686 61.203 62.300 -0.685 0.000 0.848 483 V CB 1.128 32.606 31.823 -0.575 0.000 0.990 483 V HN 0.232 nan 8.190 nan 0.000 0.430 484 F N 2.173 122.028 119.950 -0.159 0.000 2.639 484 F HA 0.943 5.470 4.527 0.000 0.000 0.339 484 F C 0.362 176.108 175.800 -0.089 0.000 1.071 484 F CA -0.808 57.127 58.000 -0.108 0.000 0.994 484 F CB 1.978 40.932 39.000 -0.077 0.000 1.341 484 F HN 0.560 nan 8.300 nan 0.000 0.498 485 A N 0.408 123.297 122.820 0.115 0.000 2.574 485 A HA 0.930 5.250 4.320 -0.000 0.000 0.297 485 A C -1.825 175.780 177.584 0.036 0.000 1.062 485 A CA -0.437 51.623 52.037 0.040 0.000 0.686 485 A CB 1.426 20.409 19.000 -0.027 0.000 1.285 485 A HN 1.333 nan 8.150 nan 0.000 0.403 486 A N 0.424 123.254 122.820 0.016 0.000 2.520 486 A HA 1.023 5.343 4.320 -0.000 0.000 0.298 486 A C 0.399 177.977 177.584 -0.010 0.000 1.051 486 A CA 0.362 52.399 52.037 -0.001 0.000 0.690 486 A CB 0.954 19.949 19.000 -0.008 0.000 1.281 486 A HN 2.960 nan 8.150 nan 0.000 0.402 487 G N 1.187 109.980 108.800 -0.013 0.000 2.587 487 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.212 487 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.212 487 G C 0.089 174.976 174.900 -0.022 0.000 1.327 487 G CA 0.460 45.554 45.100 -0.011 0.000 0.898 487 G HN 0.780 nan 8.290 nan 0.000 0.551 488 D N -0.227 120.158 120.400 -0.024 0.000 2.228 488 D HA -0.144 4.496 4.640 -0.000 0.000 0.203 488 D C 2.573 178.828 176.300 -0.075 0.000 0.988 488 D CA 2.184 56.152 54.000 -0.052 0.000 0.864 488 D CB -0.634 40.127 40.800 -0.064 0.000 0.928 488 D HN 1.003 nan 8.370 nan 0.000 0.469 489 C N -0.107 119.161 119.300 -0.054 0.000 2.491 489 C HA 0.124 4.584 4.460 -0.000 0.000 0.277 489 C C 1.477 176.425 174.990 -0.071 0.000 1.455 489 C CA 0.147 59.131 59.018 -0.057 0.000 1.758 489 C CB -1.642 26.087 27.740 -0.019 0.000 1.745 489 C HN 0.269 nan 8.230 nan 0.000 0.558 490 T N -1.819 112.696 114.554 -0.065 0.000 2.893 490 T HA 0.433 4.783 4.350 -0.000 0.000 0.279 490 T C 0.991 175.642 174.700 -0.082 0.000 0.991 490 T CA 0.638 62.696 62.100 -0.070 0.000 0.950 490 T CB 0.902 69.739 68.868 -0.051 0.000 1.223 490 T HN 0.468 nan 8.240 nan 0.000 0.585 491 T N -1.426 113.079 114.554 -0.081 0.000 3.163 491 T HA 0.068 4.418 4.350 -0.000 0.000 0.260 491 T C 0.956 175.595 174.700 -0.102 0.000 1.156 491 T CA -0.070 61.975 62.100 -0.091 0.000 1.072 491 T CB -0.852 67.967 68.868 -0.082 0.000 0.937 491 T HN 0.617 nan 8.240 nan 0.000 0.528 492 V N 4.868 124.730 119.914 -0.086 0.000 2.539 492 V HA 0.059 4.179 4.120 -0.000 0.000 0.300 492 V C -0.520 175.477 176.094 -0.161 0.000 1.019 492 V CA -1.445 60.801 62.300 -0.090 0.000 1.160 492 V CB 0.993 32.791 31.823 -0.043 0.000 0.901 492 V HN 0.258 nan 8.190 nan 0.000 0.481 493 P HA -0.111 nan 4.420 nan 0.000 0.219 493 P C -0.255 176.572 177.300 -0.789 0.000 1.146 493 P CA 1.353 64.099 63.100 -0.590 0.000 0.808 493 P CB 0.049 31.277 31.700 -0.787 0.000 0.779 494 Y N -0.903 119.417 120.300 0.034 0.000 2.536 494 Y HA 0.492 5.042 4.550 -0.000 0.000 0.347 494 Y C 0.740 176.686 175.900 0.076 0.000 1.000 494 Y CA -1.256 56.887 58.100 0.073 0.000 1.051 494 Y CB 1.716 40.194 38.460 0.030 0.000 1.259 494 Y HN -0.424 nan 8.280 nan 0.000 0.468 495 K N 3.430 124.005 120.400 0.292 0.000 2.527 495 K HA 0.414 4.734 4.320 -0.000 0.000 0.240 495 K C -0.966 175.788 176.600 0.257 0.000 0.989 495 K CA -0.505 55.904 56.287 0.205 0.000 0.985 495 K CB 1.324 33.916 32.500 0.153 0.000 1.221 495 K HN 0.667 nan 8.250 nan 0.000 0.458 496 Q N 1.419 121.337 119.800 0.198 0.000 2.501 496 Q HA 0.419 4.759 4.340 -0.000 0.000 0.288 496 Q C 1.299 177.395 176.000 0.161 0.000 1.051 496 Q CA -0.715 55.204 55.803 0.194 0.000 0.788 496 Q CB 1.946 30.785 28.738 0.169 0.000 1.469 496 Q HN 0.320 nan 8.270 nan 0.000 0.416 497 I N 0.332 121.013 120.570 0.185 0.000 2.142 497 I HA -0.243 3.927 4.170 -0.000 0.000 0.240 497 I C 2.103 178.374 176.117 0.257 0.000 1.078 497 I CA 1.136 62.560 61.300 0.208 0.000 1.343 497 I CB -0.133 38.016 38.000 0.249 0.000 1.046 497 I HN 0.541 nan 8.210 nan 0.000 0.405 498 I N 0.867 121.581 120.570 0.240 0.000 2.361 498 I HA -0.246 3.924 4.170 -0.000 0.000 0.251 498 I C 2.211 178.363 176.117 0.057 0.000 1.133 498 I CA 1.641 62.994 61.300 0.089 0.000 1.413 498 I CB -0.168 37.766 38.000 -0.110 0.000 1.073 498 I HN 0.102 nan 8.210 nan 0.000 0.424 499 I N -0.046 120.569 120.570 0.074 0.000 2.286 499 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 499 I C 2.565 178.712 176.117 0.050 0.000 1.104 499 I CA 1.136 62.472 61.300 0.060 0.000 1.397 499 I CB -0.668 37.387 38.000 0.092 0.000 1.072 499 I HN 0.223 nan 8.210 nan 0.000 0.417 500 A N 1.112 123.973 122.820 0.068 0.000 1.902 500 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 500 A C 2.458 180.061 177.584 0.031 0.000 1.181 500 A CA 2.517 54.580 52.037 0.043 0.000 0.623 500 A CB -1.228 17.800 19.000 0.047 0.000 0.818 500 A HN 0.531 nan 8.150 nan 0.000 0.443 501 T N -2.537 112.060 114.554 0.071 0.000 2.746 501 T HA 0.004 4.354 4.350 -0.000 0.000 0.267 501 T C 1.932 176.624 174.700 -0.014 0.000 1.039 501 T CA 1.595 63.733 62.100 0.064 0.000 1.142 501 T CB -1.025 67.954 68.868 0.185 0.000 0.866 501 T HN 0.427 nan 8.240 nan 0.000 0.444 502 G N 1.494 110.283 108.800 -0.018 0.000 2.418 502 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 502 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 502 G C 1.683 176.523 174.900 -0.100 0.000 1.158 502 G CA 0.593 45.649 45.100 -0.073 0.000 0.771 502 G HN 0.479 nan 8.290 nan 0.000 0.545 503 E N 0.742 120.907 120.200 -0.057 0.000 2.072 503 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 503 E C 2.789 179.340 176.600 -0.082 0.000 0.985 503 E CA 1.008 57.374 56.400 -0.056 0.000 0.801 503 E CB -0.768 28.917 29.700 -0.025 0.000 0.750 503 E HN 0.371 nan 8.360 nan 0.000 0.452 504 G N 1.500 110.250 108.800 -0.083 0.000 2.418 504 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 504 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 504 G C 1.778 176.571 174.900 -0.179 0.000 1.158 504 G CA 1.387 46.432 45.100 -0.092 0.000 0.771 504 G HN 0.386 nan 8.290 nan 0.000 0.545 505 A N 0.890 123.515 122.820 -0.325 0.000 1.883 505 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 505 A C 2.314 179.628 177.584 -0.450 0.000 1.186 505 A CA 2.031 53.637 52.037 -0.718 0.000 0.624 505 A CB -0.402 17.934 19.000 -1.106 0.000 0.822 505 A HN 0.375 nan 8.150 nan 0.000 0.444 506 K N -0.419 119.816 120.400 -0.274 0.000 2.032 506 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 506 K C 2.346 178.864 176.600 -0.137 0.000 1.048 506 K CA 1.265 57.456 56.287 -0.161 0.000 0.927 506 K CB -0.386 32.057 32.500 -0.095 0.000 0.712 506 K HN 0.447 nan 8.250 nan 0.000 0.441 507 A N 1.002 123.750 122.820 -0.121 0.000 1.933 507 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 507 A C 2.241 179.684 177.584 -0.235 0.000 1.175 507 A CA 2.109 54.067 52.037 -0.131 0.000 0.628 507 A CB -0.698 18.285 19.000 -0.027 0.000 0.814 507 A HN 0.314 nan 8.150 nan 0.000 0.444 508 S N -0.784 114.828 115.700 -0.147 0.000 2.356 508 S HA -0.129 4.341 4.470 -0.000 0.000 0.223 508 S C 1.881 176.445 174.600 -0.060 0.000 1.032 508 S CA 1.561 59.712 58.200 -0.082 0.000 1.005 508 S CB -0.377 62.832 63.200 0.015 0.000 0.867 508 S HN 0.287 nan 8.310 nan 0.000 0.449 509 L N 1.675 122.867 121.223 -0.052 0.000 2.083 509 L HA 0.048 4.388 4.340 -0.000 0.000 0.209 509 L C 2.701 179.555 176.870 -0.027 0.000 1.083 509 L CA 1.605 56.454 54.840 0.016 0.000 0.752 509 L CB -1.564 40.502 42.059 0.011 0.000 0.899 509 L HN 0.301 nan 8.230 nan 0.000 0.433 510 S N -0.617 114.966 115.700 -0.195 0.000 2.387 510 S HA -0.082 4.388 4.470 -0.000 0.000 0.226 510 S C 2.130 176.376 174.600 -0.590 0.000 1.026 510 S CA 0.940 58.956 58.200 -0.307 0.000 0.972 510 S CB -0.208 62.786 63.200 -0.343 0.000 0.814 510 S HN 0.502 nan 8.310 nan 0.000 0.477 511 A N 0.730 123.017 122.820 -0.889 0.000 1.933 511 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 511 A C 1.868 179.429 177.584 -0.039 0.000 1.175 511 A CA 1.251 52.899 52.037 -0.649 0.000 0.628 511 A CB -0.764 17.996 19.000 -0.399 0.000 0.814 511 A HN 0.495 nan 8.150 nan 0.000 0.444 512 F N 1.062 120.948 119.950 -0.106 0.000 2.146 512 F HA -0.138 4.390 4.527 0.001 0.000 0.298 512 F C 1.880 177.696 175.800 0.026 0.000 1.096 512 F CA 1.941 59.937 58.000 -0.006 0.000 1.275 512 F CB -0.403 38.589 39.000 -0.013 0.000 1.008 512 F HN 0.418 nan 8.300 nan 0.000 0.480 513 D N -1.223 119.199 120.400 0.037 0.000 2.123 513 D HA -0.322 4.318 4.640 -0.000 0.000 0.196 513 D C 2.247 178.541 176.300 -0.010 0.000 0.992 513 D CA 1.676 55.676 54.000 0.000 0.000 0.833 513 D CB -0.578 40.268 40.800 0.076 0.000 0.954 513 D HN 0.458 nan 8.370 nan 0.000 0.455 514 Y N 0.755 121.044 120.300 -0.019 0.000 2.145 514 Y HA -0.137 4.413 4.550 -0.000 0.000 0.286 514 Y C 1.914 177.805 175.900 -0.016 0.000 1.145 514 Y CA 1.531 59.677 58.100 0.077 0.000 1.148 514 Y CB -0.330 38.322 38.460 0.320 0.000 0.981 514 Y HN 0.035 nan 8.280 nan 0.000 0.507 515 L N 0.556 121.741 121.223 -0.062 0.000 2.042 515 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 515 L C 2.598 179.268 176.870 -0.335 0.000 1.076 515 L CA 1.930 56.644 54.840 -0.210 0.000 0.749 515 L CB -0.818 41.155 42.059 -0.143 0.000 0.893 515 L HN 0.485 nan 8.230 nan 0.000 0.432 516 I N -2.642 117.680 120.570 -0.412 0.000 2.546 516 I HA -0.181 3.989 4.170 -0.000 0.000 0.255 516 I C 2.286 178.268 176.117 -0.224 0.000 1.163 516 I CA 1.148 62.250 61.300 -0.330 0.000 1.457 516 I CB -0.370 37.407 38.000 -0.371 0.000 1.092 516 I HN 0.153 nan 8.210 nan 0.000 0.434 517 R N 0.889 121.253 120.500 -0.227 0.000 2.276 517 R HA 0.176 4.516 4.340 -0.000 0.000 0.196 517 R C -0.065 176.102 176.300 -0.221 0.000 0.961 517 R CA 0.456 56.450 56.100 -0.176 0.000 1.024 517 R CB 0.116 30.345 30.300 -0.118 0.000 0.940 517 R HN 0.358 nan 8.270 nan 0.000 0.480 518 T N 0.729 115.079 114.554 -0.340 0.000 2.829 518 T HA 0.232 4.582 4.350 -0.000 0.000 0.280 518 T C -0.462 174.104 174.700 -0.224 0.000 0.999 518 T CA -0.814 61.089 62.100 -0.328 0.000 0.983 518 T CB 2.453 70.941 68.868 -0.633 0.000 0.968 518 T HN -0.244 nan 8.240 nan 0.000 0.446 519 K N 3.423 123.736 120.400 -0.145 0.000 2.276 519 K HA 0.238 4.558 4.320 -0.000 0.000 0.283 519 K C 0.528 177.079 176.600 -0.081 0.000 1.044 519 K CA -0.299 55.929 56.287 -0.098 0.000 0.944 519 K CB 0.829 33.288 32.500 -0.068 0.000 1.012 519 K HN 0.881 nan 8.250 nan 0.000 0.472 520 T N 1.027 115.543 114.554 -0.064 0.000 2.867 520 T HA 0.413 4.763 4.350 -0.000 0.000 0.297 520 T C 0.453 175.134 174.700 -0.032 0.000 0.989 520 T CA -0.032 62.043 62.100 -0.041 0.000 1.159 520 T CB 0.272 69.124 68.868 -0.027 0.000 0.928 520 T HN 0.808 nan 8.240 nan 0.000 0.538 521 A N 0.000 122.804 122.820 -0.027 0.000 2.254 521 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 521 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 521 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 521 A HN 0.000 nan 8.150 nan 0.000 0.486