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 3f9x_1_C DATA FIRST_RESID 193 DATA SEQUENCE KSKAELQSEE RKRIDELIES GKEEGMKIDL IDGKGRGVIA TKQFSRGDFV DATA SEQUENCE VEYHGDLIEI TDAKKREALY AQDPSTGCYM YYFQYLSKTY CVDATRETNR DATA SEQUENCE LGRLINHSKC GNCQTKLHDI DGVPHLILIA SRDIAAGEEL LFDYGDRSKA DATA SEQUENCE SIEAHPWLKH 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 193 K HA 0.000 nan 4.320 nan 0.000 0.191 193 K C 0.000 176.603 176.600 0.004 0.000 0.988 193 K CA 0.000 56.289 56.287 0.003 0.000 0.838 193 K CB 0.000 32.502 32.500 0.003 0.000 1.064 194 S N 0.474 116.176 115.700 0.004 0.000 2.600 194 S HA 0.111 4.582 4.470 0.002 0.000 0.265 194 S C 1.116 175.720 174.600 0.007 0.000 1.325 194 S CA -0.299 57.904 58.200 0.005 0.000 1.002 194 S CB 1.485 64.688 63.200 0.005 0.000 0.921 194 S HN 0.799 nan 8.310 nan 0.000 0.554 195 K N 0.825 121.230 120.400 0.008 0.000 2.063 195 K HA -0.129 4.192 4.320 0.002 0.000 0.208 195 K C 2.201 178.807 176.600 0.010 0.000 1.048 195 K CA 1.355 57.648 56.287 0.010 0.000 0.928 195 K CB -0.888 31.619 32.500 0.010 0.000 0.713 195 K HN 0.770 nan 8.250 nan 0.000 0.442 196 A N 1.165 123.990 122.820 0.009 0.000 1.933 196 A HA -0.191 4.130 4.320 0.002 0.000 0.218 196 A C 1.828 179.418 177.584 0.009 0.000 1.175 196 A CA 1.716 53.758 52.037 0.009 0.000 0.628 196 A CB -0.429 18.575 19.000 0.008 0.000 0.814 196 A HN 0.487 nan 8.150 nan 0.000 0.444 197 E N -0.199 120.005 120.200 0.007 0.000 2.047 197 E HA -0.120 4.231 4.350 0.002 0.000 0.191 197 E C 1.961 178.565 176.600 0.007 0.000 0.987 197 E CA 1.097 57.501 56.400 0.006 0.000 0.799 197 E CB -0.297 29.405 29.700 0.004 0.000 0.752 197 E HN 0.600 nan 8.360 nan 0.000 0.449 198 L N 0.970 122.197 121.223 0.008 0.000 2.042 198 L HA -0.275 4.066 4.340 0.002 0.000 0.210 198 L C 2.597 179.475 176.870 0.014 0.000 1.076 198 L CA 1.417 56.263 54.840 0.010 0.000 0.749 198 L CB -0.337 41.728 42.059 0.011 0.000 0.893 198 L HN 0.181 nan 8.230 nan 0.000 0.432 199 Q N -1.237 118.573 119.800 0.016 0.000 2.079 199 Q HA -0.188 4.153 4.340 0.002 0.000 0.200 199 Q C 2.477 178.491 176.000 0.023 0.000 0.974 199 Q CA 1.663 57.479 55.803 0.022 0.000 0.840 199 Q CB -0.139 28.612 28.738 0.022 0.000 0.898 199 Q HN 0.416 nan 8.270 nan 0.000 0.430 200 S N 0.800 116.510 115.700 0.016 0.000 2.368 200 S HA -0.198 4.273 4.470 0.002 0.000 0.225 200 S C 1.682 176.289 174.600 0.011 0.000 1.030 200 S CA 1.352 59.561 58.200 0.014 0.000 0.999 200 S CB -0.034 63.172 63.200 0.009 0.000 0.844 200 S HN 0.323 nan 8.310 nan 0.000 0.459 201 E N 0.211 120.415 120.200 0.007 0.000 2.110 201 E HA -0.170 4.181 4.350 0.002 0.000 0.193 201 E C 2.125 178.724 176.600 -0.002 0.000 0.988 201 E CA 1.350 57.749 56.400 -0.001 0.000 0.804 201 E CB -0.168 29.531 29.700 -0.002 0.000 0.745 201 E HN 0.589 nan 8.360 nan 0.000 0.458 202 E N 1.508 121.712 120.200 0.008 0.000 2.051 202 E HA -0.201 4.150 4.350 0.002 0.000 0.192 202 E C 2.021 178.632 176.600 0.019 0.000 0.991 202 E CA 1.308 57.714 56.400 0.010 0.000 0.799 202 E CB -0.063 29.651 29.700 0.024 0.000 0.748 202 E HN 0.072 nan 8.360 nan 0.000 0.449 203 R N 0.409 120.938 120.500 0.049 0.000 2.083 203 R HA -0.171 4.170 4.340 0.002 0.000 0.237 203 R C 2.148 178.480 176.300 0.053 0.000 1.137 203 R CA 1.946 58.105 56.100 0.098 0.000 0.951 203 R CB -0.135 30.214 30.300 0.081 0.000 0.851 203 R HN 0.092 nan 8.270 nan 0.000 0.434 204 K N -0.155 120.253 120.400 0.013 0.000 2.097 204 K HA -0.126 4.195 4.320 0.002 0.000 0.206 204 K C 2.338 178.903 176.600 -0.058 0.000 1.049 204 K CA 1.483 57.760 56.287 -0.016 0.000 0.933 204 K CB -0.096 32.394 32.500 -0.016 0.000 0.717 204 K HN 0.225 nan 8.250 nan 0.000 0.442 205 R N 0.465 120.925 120.500 -0.068 0.000 2.073 205 R HA -0.077 4.264 4.340 0.002 0.000 0.234 205 R C 2.251 178.428 176.300 -0.205 0.000 1.134 205 R CA 1.109 57.140 56.100 -0.114 0.000 0.952 205 R CB -0.243 30.004 30.300 -0.088 0.000 0.850 205 R HN 0.134 nan 8.270 nan 0.000 0.433 206 I N 1.381 121.820 120.570 -0.220 0.000 2.252 206 I HA -0.218 3.953 4.170 0.002 0.000 0.245 206 I C 1.579 177.446 176.117 -0.416 0.000 1.102 206 I CA 1.430 62.485 61.300 -0.410 0.000 1.385 206 I CB -1.190 36.506 38.000 -0.507 0.000 1.064 206 I HN 0.089 nan 8.210 nan 0.000 0.414 207 D N 0.740 121.019 120.400 -0.202 0.000 2.133 207 D HA -0.246 4.395 4.640 0.002 0.000 0.195 207 D C 2.127 178.314 176.300 -0.189 0.000 0.997 207 D CA 1.484 55.411 54.000 -0.123 0.000 0.840 207 D CB -0.113 40.678 40.800 -0.016 0.000 0.947 207 D HN 0.351 nan 8.370 nan 0.000 0.452 208 E N 0.307 120.395 120.200 -0.187 0.000 2.107 208 E HA -0.053 4.298 4.350 0.002 0.000 0.191 208 E C 2.147 178.603 176.600 -0.240 0.000 0.982 208 E CA 0.508 56.805 56.400 -0.172 0.000 0.809 208 E CB -0.381 29.241 29.700 -0.131 0.000 0.756 208 E HN 0.237 nan 8.360 nan 0.000 0.459 209 L N 0.116 121.110 121.223 -0.382 0.000 2.042 209 L HA -0.175 4.166 4.340 0.002 0.000 0.210 209 L C 2.469 179.058 176.870 -0.469 0.000 1.076 209 L CA 1.246 55.751 54.840 -0.559 0.000 0.749 209 L CB -0.387 40.989 42.059 -1.139 0.000 0.893 209 L HN 0.226 nan 8.230 nan 0.000 0.432 210 I N -0.566 119.741 120.570 -0.438 0.000 2.163 210 I HA -0.269 3.902 4.170 0.002 0.000 0.240 210 I C 2.440 178.468 176.117 -0.148 0.000 1.081 210 I CA 1.441 62.605 61.300 -0.225 0.000 1.353 210 I CB -0.290 37.529 38.000 -0.302 0.000 1.054 210 I HN 0.255 nan 8.210 nan 0.000 0.407 211 E N 0.523 120.626 120.200 -0.161 0.000 2.150 211 E HA -0.168 4.183 4.350 0.002 0.000 0.193 211 E C 2.276 178.832 176.600 -0.073 0.000 0.985 211 E CA 1.588 57.932 56.400 -0.094 0.000 0.814 211 E CB -0.086 29.565 29.700 -0.082 0.000 0.752 211 E HN 0.539 nan 8.360 nan 0.000 0.466 212 S N -0.144 115.501 115.700 -0.092 0.000 2.406 212 S HA -0.003 4.468 4.470 0.002 0.000 0.228 212 S C 1.843 176.403 174.600 -0.066 0.000 1.020 212 S CA 0.597 58.753 58.200 -0.073 0.000 0.965 212 S CB -0.263 62.890 63.200 -0.078 0.000 0.798 212 S HN 0.359 nan 8.310 nan 0.000 0.488 213 G N 1.844 110.603 108.800 -0.068 0.000 2.225 213 G HA2 -0.312 3.649 3.960 0.002 0.000 0.267 213 G HA3 -0.312 3.649 3.960 0.002 0.000 0.267 213 G C 0.623 175.499 174.900 -0.039 0.000 1.024 213 G CA 0.681 45.745 45.100 -0.060 0.000 0.784 213 G HN 0.590 nan 8.290 nan 0.000 0.507 214 K N 0.111 120.500 120.400 -0.018 0.000 2.148 214 K HA 0.041 4.362 4.320 0.002 0.000 0.204 214 K C 1.187 177.802 176.600 0.026 0.000 1.050 214 K CA 0.764 57.049 56.287 -0.004 0.000 0.942 214 K CB -0.099 32.397 32.500 -0.007 0.000 0.724 214 K HN 0.642 nan 8.250 nan 0.000 0.446 215 E N 1.214 121.456 120.200 0.070 0.000 2.297 215 E HA -0.205 4.146 4.350 0.002 0.000 0.228 215 E C -1.008 175.654 176.600 0.103 0.000 1.213 215 E CA 0.400 56.858 56.400 0.097 0.000 0.712 215 E CB -1.573 28.152 29.700 0.041 0.000 1.202 215 E HN 0.473 nan 8.360 nan 0.000 0.376 216 E N -0.391 119.881 120.200 0.120 0.000 2.390 216 E HA 0.296 4.647 4.350 0.002 0.000 0.261 216 E C 1.222 177.923 176.600 0.168 0.000 1.076 216 E CA 0.490 56.949 56.400 0.099 0.000 0.905 216 E CB 0.777 30.510 29.700 0.055 0.000 0.984 216 E HN 0.419 nan 8.360 nan 0.000 0.427 217 G N 1.591 110.461 108.800 0.116 0.000 2.132 217 G HA2 -0.271 3.690 3.960 0.002 0.000 0.228 217 G HA3 -0.271 3.690 3.960 0.002 0.000 0.228 217 G C -0.108 174.950 174.900 0.263 0.000 1.000 217 G CA 0.181 45.364 45.100 0.138 0.000 0.693 217 G HN 0.333 nan 8.290 nan 0.000 0.515 218 M N -0.764 118.938 119.600 0.170 0.000 2.531 218 M HA 0.604 5.085 4.480 0.002 0.000 0.286 218 M C -0.383 175.960 176.300 0.071 0.000 1.232 218 M CA -0.862 54.515 55.300 0.128 0.000 0.877 218 M CB 2.704 35.361 32.600 0.094 0.000 1.726 218 M HN 0.310 nan 8.290 nan 0.000 0.463 219 K N 1.094 121.526 120.400 0.054 0.000 2.512 219 K HA 0.741 5.062 4.320 0.002 0.000 0.263 219 K C -1.562 175.053 176.600 0.025 0.000 0.966 219 K CA -0.858 55.449 56.287 0.033 0.000 0.851 219 K CB 1.908 34.425 32.500 0.029 0.000 1.395 219 K HN 0.630 nan 8.250 nan 0.000 0.440 220 I N 1.453 122.033 120.570 0.017 0.000 2.575 220 I HA 0.195 4.366 4.170 0.002 0.000 0.285 220 I C -0.403 175.720 176.117 0.010 0.000 1.085 220 I CA 0.069 61.377 61.300 0.013 0.000 1.403 220 I CB 0.876 38.881 38.000 0.008 0.000 1.409 220 I HN 0.681 nan 8.210 nan 0.000 0.557 221 D N 4.778 125.182 120.400 0.008 0.000 2.596 221 D HA 0.437 5.078 4.640 0.002 0.000 0.234 221 D C -1.001 175.298 176.300 -0.002 0.000 1.181 221 D CA -0.515 53.487 54.000 0.003 0.000 0.856 221 D CB 1.834 42.636 40.800 0.004 0.000 1.498 221 D HN 0.243 nan 8.370 nan 0.000 0.446 222 L N 2.243 123.463 121.223 -0.005 0.000 2.360 222 L HA 0.360 4.701 4.340 0.002 0.000 0.276 222 L C -0.225 176.635 176.870 -0.016 0.000 1.121 222 L CA -0.433 54.401 54.840 -0.010 0.000 0.845 222 L CB 0.531 42.585 42.059 -0.009 0.000 1.143 222 L HN 0.292 nan 8.230 nan 0.000 0.452 223 I N 2.424 122.978 120.570 -0.027 0.000 2.406 223 I HA 0.165 4.336 4.170 0.002 0.000 0.290 223 I C -0.031 176.061 176.117 -0.043 0.000 0.999 223 I CA -0.668 60.611 61.300 -0.036 0.000 1.124 223 I CB 1.516 39.487 38.000 -0.048 0.000 1.289 223 I HN 0.483 nan 8.210 nan 0.000 0.441 224 D N 4.745 125.123 120.400 -0.036 0.000 2.502 224 D HA 0.232 4.872 4.640 0.002 0.000 0.249 224 D C 1.335 177.608 176.300 -0.045 0.000 1.188 224 D CA 1.781 55.761 54.000 -0.033 0.000 0.890 224 D CB 0.514 41.299 40.800 -0.026 0.000 1.140 224 D HN 0.898 nan 8.370 nan 0.000 0.505 225 G N 3.895 112.669 108.800 -0.044 0.000 2.184 225 G HA2 -0.335 3.626 3.960 0.002 0.000 0.264 225 G HA3 -0.335 3.626 3.960 0.002 0.000 0.264 225 G C 0.936 175.774 174.900 -0.104 0.000 0.975 225 G CA 0.683 45.752 45.100 -0.052 0.000 0.642 225 G HN 0.591 nan 8.290 nan 0.000 0.536 226 K N -0.297 120.030 120.400 -0.121 0.000 2.438 226 K HA 0.465 4.786 4.320 0.002 0.000 0.206 226 K C 1.534 178.044 176.600 -0.149 0.000 1.081 226 K CA 0.381 56.549 56.287 -0.198 0.000 1.053 226 K CB 1.403 33.779 32.500 -0.206 0.000 0.908 226 K HN 1.341 nan 8.250 nan 0.000 0.556 227 G N 2.542 111.291 108.800 -0.084 0.000 2.498 227 G HA2 -0.304 3.657 3.960 0.002 0.000 0.251 227 G HA3 -0.304 3.657 3.960 0.002 0.000 0.251 227 G C -0.712 174.168 174.900 -0.033 0.000 1.170 227 G CA -0.478 44.594 45.100 -0.047 0.000 0.944 227 G HN 0.226 nan 8.290 nan 0.000 0.567 228 R N 0.550 121.042 120.500 -0.013 0.000 2.560 228 R HA 0.570 4.911 4.340 0.002 0.000 0.270 228 R C 0.684 176.981 176.300 -0.006 0.000 1.074 228 R CA 0.365 56.464 56.100 -0.002 0.000 1.140 228 R CB 0.990 31.302 30.300 0.019 0.000 1.073 228 R HN 1.184 nan 8.270 nan 0.000 0.527 229 G N -0.191 108.608 108.800 -0.000 0.000 2.721 229 G HA2 0.502 4.463 3.960 0.002 0.000 0.296 229 G HA3 0.502 4.463 3.960 0.002 0.000 0.296 229 G C -1.642 173.268 174.900 0.017 0.000 1.383 229 G CA -0.530 44.573 45.100 0.006 0.000 0.788 229 G HN 0.344 nan 8.290 nan 0.000 0.500 230 V N 1.097 121.025 119.914 0.023 0.000 2.487 230 V HA 0.512 4.633 4.120 0.002 0.000 0.298 230 V C -0.586 175.520 176.094 0.019 0.000 1.028 230 V CA -0.744 61.570 62.300 0.024 0.000 0.860 230 V CB 1.513 33.353 31.823 0.029 0.000 0.991 230 V HN 0.544 nan 8.190 nan 0.000 0.427 231 I N 3.371 123.957 120.570 0.027 0.000 2.441 231 I HA 0.572 4.743 4.170 0.002 0.000 0.295 231 I C 0.691 176.849 176.117 0.068 0.000 0.994 231 I CA -0.509 60.813 61.300 0.036 0.000 1.144 231 I CB 1.787 39.805 38.000 0.031 0.000 1.314 231 I HN 0.722 nan 8.210 nan 0.000 0.445 232 A N 3.983 126.861 122.820 0.097 0.000 2.477 232 A HA 0.363 4.684 4.320 0.002 0.000 0.246 232 A C 0.998 178.670 177.584 0.146 0.000 1.078 232 A CA 0.123 52.282 52.037 0.202 0.000 0.770 232 A CB -0.085 19.079 19.000 0.273 0.000 1.011 232 A HN 0.878 nan 8.150 nan 0.000 0.494 233 T N -1.216 113.426 114.554 0.147 0.000 3.044 233 T HA 0.332 4.683 4.350 0.002 0.000 0.260 233 T C 0.230 174.941 174.700 0.018 0.000 1.019 233 T CA 0.234 62.374 62.100 0.067 0.000 0.921 233 T CB -0.553 68.345 68.868 0.050 0.000 1.053 233 T HN 0.893 nan 8.240 nan 0.000 0.533 234 K N -0.081 120.316 120.400 -0.006 0.000 2.522 234 K HA 0.462 4.783 4.320 0.002 0.000 0.275 234 K C -1.197 175.313 176.600 -0.150 0.000 1.006 234 K CA -1.117 55.095 56.287 -0.125 0.000 0.890 234 K CB 1.287 33.636 32.500 -0.252 0.000 1.475 234 K HN 0.006 nan 8.250 nan 0.000 0.441 235 Q N 0.921 120.621 119.800 -0.165 0.000 2.332 235 Q HA 0.189 4.530 4.340 0.002 0.000 0.263 235 Q C -1.505 174.327 176.000 -0.280 0.000 0.979 235 Q CA -0.138 55.602 55.803 -0.104 0.000 0.885 235 Q CB 0.367 29.068 28.738 -0.061 0.000 1.218 235 Q HN 0.453 nan 8.270 nan 0.000 0.405 236 F N 1.650 121.607 119.950 0.010 0.000 2.449 236 F HA 0.306 4.834 4.527 0.002 0.000 0.342 236 F C 0.257 176.064 175.800 0.012 0.000 1.127 236 F CA -0.643 57.365 58.000 0.012 0.000 0.975 236 F CB 1.971 40.975 39.000 0.007 0.000 1.146 236 F HN 0.388 nan 8.300 nan 0.000 0.444 237 S N 2.465 118.254 115.700 0.149 0.000 2.601 237 S HA 0.289 4.760 4.470 0.002 0.000 0.271 237 S C 0.184 174.849 174.600 0.107 0.000 1.305 237 S CA -0.801 57.458 58.200 0.099 0.000 1.022 237 S CB 0.772 64.006 63.200 0.057 0.000 0.940 237 S HN 0.608 nan 8.310 nan 0.000 0.525 238 R N 0.614 121.159 120.500 0.075 0.000 2.494 238 R HA 0.167 4.508 4.340 0.002 0.000 0.291 238 R C 1.313 177.648 176.300 0.059 0.000 0.953 238 R CA 1.356 57.492 56.100 0.059 0.000 1.098 238 R CB -0.599 29.727 30.300 0.044 0.000 0.911 238 R HN 1.001 nan 8.270 nan 0.000 0.407 239 G N 3.003 111.836 108.800 0.054 0.000 2.225 239 G HA2 -0.249 3.712 3.960 0.002 0.000 0.254 239 G HA3 -0.249 3.712 3.960 0.002 0.000 0.254 239 G C -0.343 174.603 174.900 0.077 0.000 0.988 239 G CA 0.250 45.383 45.100 0.055 0.000 0.625 239 G HN 0.681 nan 8.290 nan 0.000 0.527 240 D N 0.021 120.487 120.400 0.110 0.000 2.382 240 D HA 0.419 5.059 4.640 0.002 0.000 0.245 240 D C 0.571 176.978 176.300 0.178 0.000 1.120 240 D CA -0.435 53.667 54.000 0.171 0.000 0.890 240 D CB 0.412 41.363 40.800 0.252 0.000 1.201 240 D HN 0.183 nan 8.370 nan 0.000 0.433 241 F N 2.187 122.173 119.950 0.059 0.000 2.608 241 F HA -0.021 4.507 4.527 0.001 0.000 0.380 241 F C 0.806 176.656 175.800 0.083 0.000 1.083 241 F CA 0.137 58.151 58.000 0.023 0.000 1.266 241 F CB 0.485 39.478 39.000 -0.013 0.000 1.076 241 F HN 0.083 nan 8.300 nan 0.000 0.574 242 V N 5.753 125.286 119.914 -0.636 0.000 2.735 242 V HA 0.248 4.369 4.120 0.002 0.000 0.234 242 V C 0.007 175.688 176.094 -0.689 0.000 1.121 242 V CA 0.667 62.609 62.300 -0.597 0.000 1.160 242 V CB 0.594 32.004 31.823 -0.689 0.000 0.908 242 V HN 0.629 nan 8.190 nan 0.000 0.495 243 V N -0.502 118.827 119.914 -0.974 0.000 3.167 243 V HA 0.358 4.479 4.120 0.002 0.000 0.293 243 V C -1.399 174.419 176.094 -0.461 0.000 1.379 243 V CA -0.768 61.197 62.300 -0.559 0.000 1.019 243 V CB 2.205 33.893 31.823 -0.225 0.000 1.115 243 V HN 0.538 nan 8.190 nan 0.000 0.442 244 E N 2.574 122.730 120.200 -0.074 0.000 2.366 244 E HA 0.190 4.541 4.350 0.002 0.000 0.266 244 E C -1.359 175.256 176.600 0.025 0.000 1.051 244 E CA -0.394 56.029 56.400 0.037 0.000 0.884 244 E CB 0.815 30.635 29.700 0.200 0.000 1.006 244 E HN 0.652 nan 8.360 nan 0.000 0.417 245 Y N 5.308 125.567 120.300 -0.068 0.000 2.616 245 Y HA 0.052 4.603 4.550 0.002 0.000 0.350 245 Y C -0.560 175.362 175.900 0.037 0.000 1.119 245 Y CA -0.121 57.968 58.100 -0.017 0.000 1.467 245 Y CB -0.167 38.244 38.460 -0.083 0.000 1.287 245 Y HN 0.458 nan 8.280 nan 0.000 0.504 246 H N 4.139 123.079 119.070 -0.216 0.000 2.458 246 H HA 0.646 5.203 4.556 0.002 0.000 0.330 246 H C -0.090 175.161 175.328 -0.129 0.000 1.111 246 H CA 0.444 56.438 56.048 -0.091 0.000 1.245 246 H CB 1.414 31.140 29.762 -0.060 0.000 1.456 246 H HN 0.871 nan 8.280 nan 0.000 0.488 247 G N 3.480 112.095 108.800 -0.309 0.000 2.450 247 G HA2 0.014 3.975 3.960 0.002 0.000 0.273 247 G HA3 0.014 3.975 3.960 0.002 0.000 0.273 247 G C -1.447 173.361 174.900 -0.154 0.000 1.221 247 G CA -0.681 44.350 45.100 -0.115 0.000 0.900 247 G HN 0.508 nan 8.290 nan 0.000 0.483 248 D N 1.078 121.456 120.400 -0.036 0.000 2.316 248 D HA 0.396 5.037 4.640 0.002 0.000 0.245 248 D C -0.229 176.066 176.300 -0.008 0.000 1.171 248 D CA -0.116 53.871 54.000 -0.023 0.000 0.856 248 D CB 2.075 42.889 40.800 0.024 0.000 1.090 248 D HN 0.262 nan 8.370 nan 0.000 0.476 249 L N 4.758 125.958 121.223 -0.039 0.000 2.313 249 L HA 0.338 4.679 4.340 0.002 0.000 0.282 249 L C -0.254 176.631 176.870 0.024 0.000 1.092 249 L CA 0.041 54.875 54.840 -0.010 0.000 0.831 249 L CB -0.086 41.921 42.059 -0.087 0.000 1.159 249 L HN 0.341 nan 8.230 nan 0.000 0.442 250 I N 0.685 121.294 120.570 0.065 0.000 3.174 250 I HA 0.613 4.784 4.170 0.002 0.000 0.313 250 I C -0.722 175.475 176.117 0.133 0.000 1.155 250 I CA -0.984 60.364 61.300 0.080 0.000 0.977 250 I CB 2.082 40.107 38.000 0.041 0.000 1.248 250 I HN 0.473 nan 8.210 nan 0.000 0.453 251 E N 1.418 121.678 120.200 0.100 0.000 2.314 251 E HA 0.286 4.637 4.350 0.002 0.000 0.262 251 E C 0.716 177.295 176.600 -0.036 0.000 1.093 251 E CA -0.501 55.892 56.400 -0.012 0.000 0.908 251 E CB 2.565 32.241 29.700 -0.040 0.000 1.091 251 E HN 0.674 nan 8.360 nan 0.000 0.425 252 I N 1.253 121.772 120.570 -0.086 0.000 2.194 252 I HA -0.327 3.844 4.170 0.002 0.000 0.246 252 I C 2.304 178.455 176.117 0.056 0.000 1.093 252 I CA 2.139 63.464 61.300 0.041 0.000 1.355 252 I CB -0.074 37.916 38.000 -0.016 0.000 1.046 252 I HN 0.712 nan 8.210 nan 0.000 0.413 253 T N -2.630 111.924 114.554 0.000 0.000 2.857 253 T HA -0.199 4.152 4.350 0.002 0.000 0.266 253 T C 1.766 176.474 174.700 0.013 0.000 1.048 253 T CA 1.241 63.343 62.100 0.003 0.000 1.139 253 T CB -0.483 68.376 68.868 -0.015 0.000 0.874 253 T HN 0.404 nan 8.240 nan 0.000 0.455 254 D N 2.187 122.593 120.400 0.010 0.000 2.117 254 D HA -0.023 4.618 4.640 0.002 0.000 0.197 254 D C 2.374 178.683 176.300 0.015 0.000 0.987 254 D CA 1.582 55.587 54.000 0.007 0.000 0.829 254 D CB -0.680 40.126 40.800 0.011 0.000 0.961 254 D HN 0.500 nan 8.370 nan 0.000 0.460 255 A N 0.613 123.460 122.820 0.044 0.000 1.902 255 A HA -0.192 4.129 4.320 0.002 0.000 0.217 255 A C 2.220 179.876 177.584 0.119 0.000 1.181 255 A CA 1.699 53.778 52.037 0.070 0.000 0.623 255 A CB -0.482 18.550 19.000 0.053 0.000 0.818 255 A HN 0.252 nan 8.150 nan 0.000 0.443 256 K N -0.273 120.205 120.400 0.130 0.000 2.097 256 K HA -0.117 4.204 4.320 0.002 0.000 0.206 256 K C 2.082 178.693 176.600 0.017 0.000 1.049 256 K CA 1.498 57.838 56.287 0.089 0.000 0.933 256 K CB -0.146 32.384 32.500 0.051 0.000 0.717 256 K HN 0.432 nan 8.250 nan 0.000 0.442 257 K N 0.577 120.972 120.400 -0.009 0.000 2.026 257 K HA -0.130 4.191 4.320 0.002 0.000 0.208 257 K C 2.185 178.716 176.600 -0.115 0.000 1.048 257 K CA 1.312 57.571 56.287 -0.047 0.000 0.929 257 K CB -0.073 32.404 32.500 -0.039 0.000 0.713 257 K HN 0.101 nan 8.250 nan 0.000 0.439 258 R N 0.766 121.170 120.500 -0.159 0.000 2.081 258 R HA -0.179 4.162 4.340 0.002 0.000 0.235 258 R C 2.356 178.308 176.300 -0.580 0.000 1.131 258 R CA 1.594 57.448 56.100 -0.409 0.000 0.960 258 R CB -0.177 29.919 30.300 -0.340 0.000 0.856 258 R HN 0.333 nan 8.270 nan 0.000 0.436 259 E N 0.674 120.758 120.200 -0.193 0.000 2.106 259 E HA -0.153 4.198 4.350 0.002 0.000 0.192 259 E C 1.883 178.488 176.600 0.009 0.000 0.984 259 E CA 1.148 57.556 56.400 0.014 0.000 0.806 259 E CB -0.011 29.782 29.700 0.156 0.000 0.750 259 E HN 0.360 nan 8.360 nan 0.000 0.458 260 A N 0.615 123.417 122.820 -0.029 0.000 1.969 260 A HA -0.112 4.209 4.320 0.002 0.000 0.218 260 A C 2.121 179.692 177.584 -0.022 0.000 1.169 260 A CA 0.972 53.003 52.037 -0.010 0.000 0.635 260 A CB -0.490 18.501 19.000 -0.015 0.000 0.810 260 A HN 0.310 nan 8.150 nan 0.000 0.445 261 L N -1.967 119.198 121.223 -0.096 0.000 2.044 261 L HA -0.159 4.182 4.340 0.002 0.000 0.205 261 L C 2.539 179.420 176.870 0.019 0.000 1.075 261 L CA 1.170 55.962 54.840 -0.080 0.000 0.747 261 L CB -0.754 41.208 42.059 -0.162 0.000 0.903 261 L HN 0.407 nan 8.230 nan 0.000 0.435 262 Y N 0.280 120.615 120.300 0.059 0.000 2.207 262 Y HA -0.214 4.337 4.550 0.001 0.000 0.287 262 Y C 2.646 178.586 175.900 0.067 0.000 1.156 262 Y CA 0.660 58.802 58.100 0.069 0.000 1.182 262 Y CB -1.263 37.250 38.460 0.088 0.000 0.979 262 Y HN 0.133 nan 8.280 nan 0.000 0.521 263 A N -0.280 122.662 122.820 0.204 0.000 2.125 263 A HA -0.204 4.117 4.320 0.002 0.000 0.219 263 A C 2.023 179.668 177.584 0.102 0.000 1.156 263 A CA 1.360 53.479 52.037 0.138 0.000 0.671 263 A CB -0.606 18.455 19.000 0.102 0.000 0.794 263 A HN 0.571 nan 8.150 nan 0.000 0.459 264 Q N -0.817 119.039 119.800 0.093 0.000 2.432 264 Q HA -0.017 4.324 4.340 0.002 0.000 0.205 264 Q C -0.220 175.826 176.000 0.077 0.000 0.945 264 Q CA 0.432 56.277 55.803 0.070 0.000 0.924 264 Q CB 0.282 29.050 28.738 0.051 0.000 1.016 264 Q HN 0.514 nan 8.270 nan 0.000 0.503 265 D N 0.405 120.868 120.400 0.105 0.000 2.441 265 D HA 0.099 4.740 4.640 0.002 0.000 0.231 265 D C -1.912 174.446 176.300 0.096 0.000 1.073 265 D CA -2.291 51.766 54.000 0.095 0.000 0.850 265 D CB 1.471 42.334 40.800 0.105 0.000 1.062 265 D HN -0.076 nan 8.370 nan 0.000 0.524 266 P HA -0.085 nan 4.420 nan 0.000 0.234 266 P C 0.915 178.263 177.300 0.079 0.000 1.167 266 P CA 0.467 63.614 63.100 0.078 0.000 0.763 266 P CB 0.156 31.893 31.700 0.061 0.000 0.835 267 S N -2.435 113.308 115.700 0.073 0.000 2.593 267 S HA 0.015 4.486 4.470 0.002 0.000 0.217 267 S C 1.625 176.270 174.600 0.076 0.000 0.966 267 S CA 0.518 58.759 58.200 0.068 0.000 0.914 267 S CB -1.179 62.053 63.200 0.054 0.000 0.776 267 S HN 0.032 nan 8.310 nan 0.000 0.523 268 T N 1.710 116.314 114.554 0.084 0.000 2.732 268 T HA 0.427 4.778 4.350 0.002 0.000 0.261 268 T C 1.081 175.847 174.700 0.110 0.000 1.040 268 T CA 1.213 63.352 62.100 0.066 0.000 1.145 268 T CB -0.999 67.900 68.868 0.052 0.000 0.866 268 T HN 1.092 nan 8.240 nan 0.000 0.427 269 G N -0.637 108.235 108.800 0.121 0.000 2.619 269 G HA2 -0.104 3.857 3.960 0.002 0.000 0.686 269 G HA3 -0.104 3.857 3.960 0.002 0.000 0.686 269 G C -0.630 174.286 174.900 0.027 0.000 1.256 269 G CA -0.777 44.397 45.100 0.123 0.000 0.826 269 G HN 0.538 nan 8.290 nan 0.000 0.619 270 C N 1.141 120.289 119.300 -0.254 0.000 2.264 270 C HA 0.666 5.127 4.460 0.002 0.000 0.322 270 C C -0.031 174.670 174.990 -0.483 0.000 1.210 270 C CA -0.333 58.551 59.018 -0.223 0.000 1.539 270 C CB -0.883 26.754 27.740 -0.171 0.000 2.167 270 C HN 0.592 nan 8.230 nan 0.000 0.463 271 Y N 1.565 121.869 120.300 0.007 0.000 2.685 271 Y HA 0.398 4.949 4.550 0.002 0.000 0.257 271 Y C 0.379 176.366 175.900 0.145 0.000 1.053 271 Y CA -0.279 57.869 58.100 0.081 0.000 1.106 271 Y CB -0.020 38.465 38.460 0.042 0.000 1.193 271 Y HN 0.530 nan 8.280 nan 0.000 0.602 272 M N 0.777 120.476 119.600 0.165 0.000 2.227 272 M HA 0.357 4.838 4.480 0.002 0.000 0.335 272 M C -1.676 174.659 176.300 0.058 0.000 1.053 272 M CA -0.801 54.570 55.300 0.119 0.000 0.973 272 M CB 1.936 34.600 32.600 0.106 0.000 1.623 272 M HN 0.062 nan 8.290 nan 0.000 0.434 273 Y N 3.464 123.712 120.300 -0.087 0.000 2.426 273 Y HA 0.451 5.001 4.550 0.001 0.000 0.325 273 Y C -1.540 174.382 175.900 0.037 0.000 0.989 273 Y CA -1.471 56.573 58.100 -0.093 0.000 1.284 273 Y CB 0.631 38.844 38.460 -0.411 0.000 1.104 273 Y HN 0.497 nan 8.280 nan 0.000 0.481 274 Y N 6.034 126.583 120.300 0.415 0.000 2.307 274 Y HA 0.516 5.067 4.550 0.002 0.000 0.324 274 Y C -0.170 175.979 175.900 0.415 0.000 1.238 274 Y CA -0.139 58.137 58.100 0.294 0.000 1.280 274 Y CB 0.927 39.469 38.460 0.136 0.000 1.248 274 Y HN 0.466 nan 8.280 nan 0.000 0.508 275 F N -1.215 118.898 119.950 0.272 0.000 2.773 275 F HA 0.535 5.062 4.527 0.001 0.000 0.314 275 F C -1.907 174.016 175.800 0.205 0.000 1.160 275 F CA -1.471 56.641 58.000 0.186 0.000 0.920 275 F CB 1.152 40.195 39.000 0.071 0.000 1.323 275 F HN 0.176 nan 8.300 nan 0.000 0.457 276 Q N 1.645 121.639 119.800 0.324 0.000 2.245 276 Q HA 0.442 4.783 4.340 0.002 0.000 0.256 276 Q C -1.870 174.404 176.000 0.457 0.000 0.942 276 Q CA -0.577 55.361 55.803 0.225 0.000 0.896 276 Q CB 2.435 31.269 28.738 0.160 0.000 1.272 276 Q HN 0.847 nan 8.270 nan 0.000 0.442 277 Y N 1.667 122.117 120.300 0.251 0.000 2.358 277 Y HA 0.223 4.775 4.550 0.002 0.000 0.324 277 Y C -0.335 175.700 175.900 0.225 0.000 1.123 277 Y CA -0.832 57.439 58.100 0.285 0.000 1.067 277 Y CB 0.819 39.500 38.460 0.368 0.000 1.230 277 Y HN 0.659 nan 8.280 nan 0.000 0.429 278 L N 5.816 126.824 121.223 -0.359 0.000 3.762 278 L HA -0.376 3.965 4.340 0.002 0.000 0.460 278 L C 0.595 177.400 176.870 -0.107 0.000 1.255 278 L CA 1.216 55.863 54.840 -0.321 0.000 0.783 278 L CB -2.031 39.715 42.059 -0.520 0.000 1.600 278 L HN 0.883 nan 8.230 nan 0.000 0.862 279 S N -2.739 112.932 115.700 -0.048 0.000 3.228 279 S HA -0.156 4.315 4.470 0.002 0.000 0.282 279 S C 0.375 174.945 174.600 -0.050 0.000 1.286 279 S CA 1.675 59.854 58.200 -0.035 0.000 1.066 279 S CB -0.589 62.586 63.200 -0.041 0.000 1.277 279 S HN 0.587 nan 8.310 nan 0.000 0.661 280 K N 0.796 121.164 120.400 -0.054 0.000 2.443 280 K HA 0.611 4.932 4.320 0.002 0.000 0.251 280 K C -0.308 176.111 176.600 -0.301 0.000 0.972 280 K CA -0.529 55.637 56.287 -0.202 0.000 0.833 280 K CB 1.591 33.910 32.500 -0.301 0.000 1.317 280 K HN 0.070 nan 8.250 nan 0.000 0.441 281 T N 1.896 116.200 114.554 -0.418 0.000 2.795 281 T HA 0.526 4.877 4.350 0.002 0.000 0.282 281 T C -0.665 173.624 174.700 -0.684 0.000 0.980 281 T CA -0.277 61.597 62.100 -0.377 0.000 1.012 281 T CB 0.153 68.925 68.868 -0.159 0.000 0.936 281 T HN 0.241 nan 8.240 nan 0.000 0.457 282 Y N 0.285 120.306 120.300 -0.465 0.000 2.659 282 Y HA 0.703 5.254 4.550 0.001 0.000 0.333 282 Y C 0.225 175.817 175.900 -0.513 0.000 1.064 282 Y CA -1.141 56.633 58.100 -0.544 0.000 1.141 282 Y CB 1.527 39.505 38.460 -0.803 0.000 1.316 282 Y HN 0.701 nan 8.280 nan 0.000 0.509 283 C N 0.975 120.195 119.300 -0.132 0.000 2.686 283 C HA 0.746 5.207 4.460 0.002 0.000 0.318 283 C C -1.295 173.744 174.990 0.081 0.000 1.160 283 C CA -0.629 58.294 59.018 -0.157 0.000 1.396 283 C CB 0.260 27.667 27.740 -0.555 0.000 1.924 283 C HN 0.571 nan 8.230 nan 0.000 0.471 284 V N 5.315 125.356 119.914 0.212 0.000 2.368 284 V HA 0.274 4.394 4.120 0.002 0.000 0.266 284 V C 0.019 176.235 176.094 0.205 0.000 1.045 284 V CA 0.216 62.644 62.300 0.212 0.000 0.899 284 V CB 1.101 33.104 31.823 0.301 0.000 1.006 284 V HN 0.857 nan 8.190 nan 0.000 0.470 285 D N 4.924 125.403 120.400 0.132 0.000 2.428 285 D HA 0.445 5.086 4.640 0.002 0.000 0.221 285 D C 0.509 176.891 176.300 0.137 0.000 1.123 285 D CA -0.374 53.717 54.000 0.152 0.000 0.869 285 D CB 1.589 42.476 40.800 0.144 0.000 1.032 285 D HN 0.577 nan 8.370 nan 0.000 0.506 286 A N 3.199 126.130 122.820 0.185 0.000 2.577 286 A HA 0.166 4.487 4.320 0.002 0.000 0.280 286 A C 1.636 179.168 177.584 -0.087 0.000 1.331 286 A CA -0.290 51.776 52.037 0.047 0.000 0.935 286 A CB -0.134 18.850 19.000 -0.027 0.000 1.082 286 A HN 0.533 nan 8.150 nan 0.000 0.525 287 T N -0.112 114.403 114.554 -0.065 0.000 2.788 287 T HA -0.093 4.258 4.350 0.002 0.000 0.268 287 T C 1.241 175.736 174.700 -0.342 0.000 1.044 287 T CA 0.912 62.851 62.100 -0.268 0.000 1.139 287 T CB -0.224 68.390 68.868 -0.424 0.000 0.867 287 T HN 0.617 nan 8.240 nan 0.000 0.454 288 R N 2.349 122.740 120.500 -0.182 0.000 2.522 288 R HA -0.002 4.339 4.340 0.002 0.000 0.284 288 R C -0.344 175.841 176.300 -0.192 0.000 1.032 288 R CA -0.026 55.989 56.100 -0.142 0.000 1.049 288 R CB 0.363 30.630 30.300 -0.056 0.000 0.956 288 R HN 0.183 nan 8.270 nan 0.000 0.422 289 E N 3.212 123.308 120.200 -0.174 0.000 2.265 289 E HA 0.020 4.371 4.350 0.002 0.000 0.272 289 E C -0.054 176.486 176.600 -0.101 0.000 1.067 289 E CA 0.328 56.631 56.400 -0.161 0.000 0.900 289 E CB 1.201 30.826 29.700 -0.125 0.000 1.017 289 E HN 0.712 nan 8.360 nan 0.000 0.431 290 T N -0.228 114.267 114.554 -0.098 0.000 2.773 290 T HA 0.321 4.672 4.350 0.002 0.000 0.278 290 T C 0.720 175.382 174.700 -0.063 0.000 1.011 290 T CA -0.844 61.217 62.100 -0.064 0.000 1.014 290 T CB 0.857 69.697 68.868 -0.047 0.000 1.293 290 T HN 0.122 nan 8.240 nan 0.000 0.554 291 N N 0.389 119.055 118.700 -0.056 0.000 2.383 291 N HA 0.113 4.854 4.740 0.002 0.000 0.192 291 N C -0.095 175.379 175.510 -0.060 0.000 1.141 291 N CA -0.037 52.982 53.050 -0.052 0.000 0.851 291 N CB -0.096 38.365 38.487 -0.044 0.000 0.976 291 N HN 0.299 nan 8.380 nan 0.000 0.465 292 R N 0.549 121.004 120.500 -0.075 0.000 2.441 292 R HA 0.209 4.550 4.340 0.002 0.000 0.284 292 R C 1.402 177.664 176.300 -0.063 0.000 1.070 292 R CA -0.240 55.810 56.100 -0.083 0.000 1.047 292 R CB 0.746 30.988 30.300 -0.097 0.000 1.016 292 R HN 0.108 nan 8.270 nan 0.000 0.477 293 L N 0.976 122.170 121.223 -0.048 0.000 2.463 293 L HA 0.134 4.475 4.340 0.002 0.000 0.219 293 L C 2.153 179.015 176.870 -0.014 0.000 1.088 293 L CA 0.771 55.597 54.840 -0.023 0.000 0.849 293 L CB -0.158 41.897 42.059 -0.008 0.000 1.012 293 L HN 0.820 nan 8.230 nan 0.000 0.468 294 G N 1.612 110.380 108.800 -0.054 0.000 2.442 294 G HA2 -0.271 3.690 3.960 0.002 0.000 0.219 294 G HA3 -0.271 3.690 3.960 0.002 0.000 0.219 294 G C 1.628 176.538 174.900 0.016 0.000 1.141 294 G CA 0.771 45.854 45.100 -0.029 0.000 0.763 294 G HN 0.487 nan 8.290 nan 0.000 0.554 295 R N 0.167 120.572 120.500 -0.158 0.000 2.328 295 R HA 0.199 4.540 4.340 0.002 0.000 0.207 295 R C 1.581 178.025 176.300 0.239 0.000 1.056 295 R CA 0.660 56.751 56.100 -0.015 0.000 1.016 295 R CB -0.372 29.855 30.300 -0.122 0.000 0.872 295 R HN 0.387 nan 8.270 nan 0.000 0.471 296 L N 1.023 122.342 121.223 0.161 0.000 2.640 296 L HA 0.329 4.670 4.340 0.002 0.000 0.230 296 L C 0.480 177.449 176.870 0.165 0.000 1.123 296 L CA -0.347 54.590 54.840 0.162 0.000 0.900 296 L CB 0.196 42.306 42.059 0.085 0.000 1.146 296 L HN 0.089 nan 8.230 nan 0.000 0.484 297 I N 0.931 121.647 120.570 0.243 0.000 2.471 297 I HA 0.030 4.201 4.170 0.002 0.000 0.286 297 I C 0.327 176.596 176.117 0.253 0.000 1.079 297 I CA -0.072 61.385 61.300 0.262 0.000 1.398 297 I CB 0.406 38.640 38.000 0.391 0.000 1.403 297 I HN 0.176 nan 8.210 nan 0.000 0.530 298 N N 3.723 122.467 118.700 0.073 0.000 2.379 298 N HA 0.139 4.880 4.740 0.002 0.000 0.260 298 N C -0.474 174.837 175.510 -0.332 0.000 1.254 298 N CA -0.412 52.575 53.050 -0.104 0.000 0.958 298 N CB 0.489 38.867 38.487 -0.182 0.000 1.208 298 N HN 0.527 nan 8.380 nan 0.000 0.532 299 H N -0.990 117.572 119.070 -0.848 0.000 2.487 299 H HA 0.486 5.043 4.556 0.001 0.000 0.333 299 H C -0.796 174.277 175.328 -0.425 0.000 1.114 299 H CA -0.035 55.388 56.048 -1.041 0.000 1.310 299 H CB 0.687 29.605 29.762 -1.405 0.000 1.462 299 H HN 0.328 nan 8.280 nan 0.000 0.516 300 S N 2.818 117.854 115.700 -1.106 0.000 2.537 300 S HA 0.221 4.692 4.470 0.002 0.000 0.271 300 S C 0.018 174.213 174.600 -0.675 0.000 1.148 300 S CA -0.903 56.804 58.200 -0.822 0.000 0.868 300 S CB 1.196 64.202 63.200 -0.323 0.000 1.115 300 S HN 0.841 nan 8.310 nan 0.000 0.461 301 K N 0.924 121.097 120.400 -0.379 0.000 2.418 301 K HA 0.081 4.401 4.320 0.002 0.000 0.195 301 K C 0.670 177.230 176.600 -0.067 0.000 1.035 301 K CA 0.997 57.206 56.287 -0.130 0.000 1.003 301 K CB -0.254 32.228 32.500 -0.031 0.000 0.793 301 K HN 0.682 nan 8.250 nan 0.000 0.494 302 C N -0.593 118.664 119.300 -0.072 0.000 2.534 302 C HA 0.503 4.964 4.460 0.002 0.000 0.285 302 C C 0.975 175.943 174.990 -0.037 0.000 1.505 302 C CA -1.593 57.406 59.018 -0.031 0.000 1.715 302 C CB -0.937 26.797 27.740 -0.009 0.000 2.935 302 C HN 0.211 nan 8.230 nan 0.000 0.540 303 G N 1.980 110.753 108.800 -0.045 0.000 2.553 303 G HA2 0.385 4.346 3.960 0.002 0.000 0.278 303 G HA3 0.385 4.346 3.960 0.002 0.000 0.278 303 G C 0.542 175.449 174.900 0.011 0.000 1.349 303 G CA 0.135 45.220 45.100 -0.024 0.000 1.037 303 G HN 0.655 nan 8.290 nan 0.000 0.508 304 N N -2.727 115.987 118.700 0.024 0.000 2.143 304 N HA 0.157 4.898 4.740 0.002 0.000 0.222 304 N C -0.374 175.140 175.510 0.007 0.000 1.264 304 N CA -0.329 52.730 53.050 0.015 0.000 0.897 304 N CB 0.177 38.667 38.487 0.005 0.000 1.092 304 N HN 0.319 nan 8.380 nan 0.000 0.516 305 C N 0.186 119.511 119.300 0.040 0.000 2.707 305 C HA 0.713 5.174 4.460 0.002 0.000 0.313 305 C C -0.811 174.208 174.990 0.048 0.000 1.209 305 C CA -0.636 58.385 59.018 0.005 0.000 1.635 305 C CB 1.548 29.278 27.740 -0.017 0.000 2.206 305 C HN 0.442 nan 8.230 nan 0.000 0.485 306 Q N 0.880 120.669 119.800 -0.019 0.000 2.347 306 Q HA 0.546 4.887 4.340 0.002 0.000 0.271 306 Q C -0.769 175.178 176.000 -0.090 0.000 1.064 306 Q CA 0.104 55.905 55.803 -0.004 0.000 0.800 306 Q CB 1.512 30.259 28.738 0.014 0.000 1.304 306 Q HN 0.779 nan 8.270 nan 0.000 0.438 307 T N 4.104 118.601 114.554 -0.095 0.000 2.869 307 T HA 0.575 4.926 4.350 0.002 0.000 0.295 307 T C -0.607 174.022 174.700 -0.118 0.000 0.987 307 T CA -0.472 61.519 62.100 -0.181 0.000 1.109 307 T CB 0.368 69.114 68.868 -0.204 0.000 0.932 307 T HN 0.621 nan 8.240 nan 0.000 0.518 308 K N 1.356 121.671 120.400 -0.143 0.000 2.482 308 K HA 0.721 5.042 4.320 0.002 0.000 0.257 308 K C -1.502 175.024 176.600 -0.123 0.000 0.969 308 K CA -1.213 55.024 56.287 -0.084 0.000 0.842 308 K CB 1.359 33.847 32.500 -0.020 0.000 1.359 308 K HN 0.264 nan 8.250 nan 0.000 0.441 309 L N 2.001 123.173 121.223 -0.084 0.000 2.292 309 L HA 0.349 4.690 4.340 0.002 0.000 0.284 309 L C -1.258 175.623 176.870 0.019 0.000 1.065 309 L CA 0.147 54.922 54.840 -0.110 0.000 0.806 309 L CB 0.450 42.470 42.059 -0.065 0.000 1.175 309 L HN 0.840 nan 8.230 nan 0.000 0.431 310 H N 3.170 122.193 119.070 -0.079 0.000 2.823 310 H HA 0.460 5.017 4.556 0.002 0.000 0.332 310 H C -1.337 173.988 175.328 -0.005 0.000 0.980 310 H CA -0.811 55.227 56.048 -0.015 0.000 1.286 310 H CB 0.845 30.610 29.762 0.004 0.000 1.541 310 H HN 0.717 nan 8.280 nan 0.000 0.521 311 D N 5.119 125.330 120.400 -0.316 0.000 2.181 311 D HA 0.257 4.898 4.640 0.002 0.000 0.248 311 D C -0.279 175.922 176.300 -0.166 0.000 1.020 311 D CA -0.577 53.316 54.000 -0.179 0.000 0.891 311 D CB 1.841 42.573 40.800 -0.113 0.000 1.187 311 D HN 0.487 nan 8.370 nan 0.000 0.443 312 I N 1.123 121.705 120.570 0.020 0.000 2.439 312 I HA 0.079 4.250 4.170 0.002 0.000 0.283 312 I C -0.648 175.496 176.117 0.046 0.000 1.023 312 I CA -0.774 60.550 61.300 0.040 0.000 1.100 312 I CB 1.173 39.227 38.000 0.091 0.000 1.238 312 I HN 0.245 nan 8.210 nan 0.000 0.445 313 D N 5.276 125.693 120.400 0.028 0.000 2.689 313 D HA -0.196 4.445 4.640 0.002 0.000 0.237 313 D C 1.146 177.476 176.300 0.050 0.000 1.148 313 D CA 1.780 55.802 54.000 0.036 0.000 0.656 313 D CB -1.017 39.803 40.800 0.032 0.000 1.050 313 D HN 1.134 nan 8.370 nan 0.000 0.426 314 G N -2.404 106.443 108.800 0.079 0.000 2.179 314 G HA2 -0.279 3.682 3.960 0.002 0.000 0.260 314 G HA3 -0.279 3.682 3.960 0.002 0.000 0.260 314 G C 0.299 175.248 174.900 0.083 0.000 0.977 314 G CA 0.210 45.397 45.100 0.146 0.000 0.641 314 G HN 0.680 nan 8.290 nan 0.000 0.533 315 V N 2.973 122.860 119.914 -0.046 0.000 2.370 315 V HA 0.531 4.652 4.120 0.002 0.000 0.283 315 V C -1.607 174.241 176.094 -0.410 0.000 1.023 315 V CA -1.607 60.565 62.300 -0.213 0.000 0.857 315 V CB 1.890 33.634 31.823 -0.132 0.000 0.985 315 V HN 0.207 nan 8.190 nan 0.000 0.443 316 P HA 0.347 nan 4.420 nan 0.000 0.279 316 P C -0.972 175.941 177.300 -0.645 0.000 1.239 316 P CA -0.138 62.523 63.100 -0.732 0.000 0.789 316 P CB 0.877 32.057 31.700 -0.867 0.000 0.933 317 H N 1.562 120.447 119.070 -0.309 0.000 2.637 317 H HA 0.395 4.951 4.556 0.001 0.000 0.363 317 H C -0.248 174.873 175.328 -0.345 0.000 1.131 317 H CA -0.821 55.083 56.048 -0.241 0.000 1.183 317 H CB 1.903 31.624 29.762 -0.069 0.000 1.637 317 H HN 0.286 nan 8.280 nan 0.000 0.531 318 L N 4.487 125.537 121.223 -0.288 0.000 2.275 318 L HA 0.436 4.777 4.340 0.002 0.000 0.288 318 L C 0.367 177.139 176.870 -0.163 0.000 1.046 318 L CA -0.567 54.048 54.840 -0.375 0.000 0.805 318 L CB 0.853 42.551 42.059 -0.601 0.000 1.193 318 L HN 0.443 nan 8.230 nan 0.000 0.426 319 I N 0.689 121.160 120.570 -0.165 0.000 2.785 319 I HA 0.560 4.731 4.170 0.002 0.000 0.302 319 I C -1.331 174.636 176.117 -0.249 0.000 1.069 319 I CA -1.085 60.123 61.300 -0.152 0.000 1.045 319 I CB 2.194 40.179 38.000 -0.025 0.000 1.236 319 I HN 0.258 nan 8.210 nan 0.000 0.429 320 L N 6.000 127.013 121.223 -0.350 0.000 2.282 320 L HA 0.600 4.941 4.340 0.002 0.000 0.288 320 L C -0.130 176.520 176.870 -0.367 0.000 1.033 320 L CA -0.363 54.270 54.840 -0.346 0.000 0.807 320 L CB 1.482 43.330 42.059 -0.352 0.000 1.209 320 L HN 0.629 nan 8.230 nan 0.000 0.423 321 I N -0.016 120.419 120.570 -0.225 0.000 2.740 321 I HA 0.919 5.090 4.170 0.002 0.000 0.303 321 I C 0.022 176.074 176.117 -0.108 0.000 1.044 321 I CA -1.114 60.094 61.300 -0.154 0.000 1.064 321 I CB 2.046 40.011 38.000 -0.058 0.000 1.249 321 I HN 0.599 nan 8.210 nan 0.000 0.433 322 A N 3.192 125.971 122.820 -0.069 0.000 2.450 322 A HA 0.385 4.706 4.320 0.002 0.000 0.255 322 A C 1.015 178.600 177.584 0.002 0.000 1.096 322 A CA 0.146 52.162 52.037 -0.036 0.000 0.778 322 A CB 0.171 19.188 19.000 0.028 0.000 1.031 322 A HN 0.970 nan 8.150 nan 0.000 0.494 323 S N 1.644 117.347 115.700 0.006 0.000 2.575 323 S HA 0.244 4.715 4.470 0.002 0.000 0.215 323 S C 0.583 175.199 174.600 0.027 0.000 0.966 323 S CA 0.145 58.357 58.200 0.020 0.000 0.911 323 S CB -0.254 62.961 63.200 0.024 0.000 0.780 323 S HN 0.980 nan 8.310 nan 0.000 0.514 324 R N -0.795 119.724 120.500 0.031 0.000 2.741 324 R HA 0.489 4.830 4.340 0.002 0.000 0.274 324 R C -2.305 174.026 176.300 0.052 0.000 1.029 324 R CA -0.992 55.130 56.100 0.036 0.000 0.880 324 R CB -0.197 30.121 30.300 0.030 0.000 1.264 324 R HN -0.133 nan 8.270 nan 0.000 0.465 325 D N 1.049 121.480 120.400 0.053 0.000 2.425 325 D HA 0.253 4.894 4.640 0.002 0.000 0.247 325 D C -0.199 176.146 176.300 0.075 0.000 1.147 325 D CA 0.380 54.421 54.000 0.069 0.000 0.879 325 D CB 0.658 41.489 40.800 0.052 0.000 1.179 325 D HN 0.314 nan 8.370 nan 0.000 0.456 326 I N 1.660 122.300 120.570 0.117 0.000 2.378 326 I HA 0.408 4.579 4.170 0.002 0.000 0.291 326 I C 0.341 176.537 176.117 0.131 0.000 0.992 326 I CA -0.985 60.389 61.300 0.124 0.000 1.154 326 I CB 1.665 39.760 38.000 0.158 0.000 1.315 326 I HN 0.271 nan 8.210 nan 0.000 0.448 327 A N 4.837 127.709 122.820 0.087 0.000 2.316 327 A HA 0.754 5.075 4.320 0.002 0.000 0.284 327 A C 0.453 178.084 177.584 0.079 0.000 1.115 327 A CA -0.460 51.617 52.037 0.067 0.000 0.812 327 A CB 0.680 19.704 19.000 0.041 0.000 1.064 327 A HN 0.856 nan 8.150 nan 0.000 0.489 328 A N 0.542 123.397 122.820 0.059 0.000 2.565 328 A HA 0.448 4.769 4.320 0.002 0.000 0.237 328 A C 1.620 179.233 177.584 0.048 0.000 1.053 328 A CA 1.046 53.117 52.037 0.056 0.000 0.755 328 A CB -0.740 18.276 19.000 0.026 0.000 0.980 328 A HN 2.754 nan 8.150 nan 0.000 0.506 329 G N 1.282 110.113 108.800 0.052 0.000 2.234 329 G HA2 -0.198 3.763 3.960 0.002 0.000 0.235 329 G HA3 -0.198 3.763 3.960 0.002 0.000 0.235 329 G C 0.124 175.044 174.900 0.033 0.000 0.997 329 G CA 0.355 45.477 45.100 0.036 0.000 0.623 329 G HN 0.885 nan 8.290 nan 0.000 0.514 330 E N 1.209 121.434 120.200 0.042 0.000 2.383 330 E HA 0.330 4.681 4.350 0.002 0.000 0.264 330 E C 0.252 176.867 176.600 0.025 0.000 1.050 330 E CA -0.270 56.148 56.400 0.031 0.000 0.896 330 E CB 0.941 30.663 29.700 0.036 0.000 0.982 330 E HN 0.477 nan 8.360 nan 0.000 0.424 331 E N 2.979 123.184 120.200 0.008 0.000 2.344 331 E HA 0.054 4.405 4.350 0.002 0.000 0.270 331 E C -0.617 175.981 176.600 -0.003 0.000 1.021 331 E CA -0.344 56.056 56.400 0.000 0.000 0.887 331 E CB 0.547 30.238 29.700 -0.015 0.000 0.997 331 E HN 0.338 nan 8.360 nan 0.000 0.429 332 L N 5.784 127.005 121.223 -0.003 0.000 2.410 332 L HA 0.266 4.607 4.340 0.002 0.000 0.273 332 L C -0.153 176.739 176.870 0.036 0.000 1.152 332 L CA 0.025 54.862 54.840 -0.005 0.000 0.855 332 L CB 0.163 42.202 42.059 -0.034 0.000 1.129 332 L HN 0.479 nan 8.230 nan 0.000 0.463 333 L N 4.204 125.461 121.223 0.056 0.000 2.466 333 L HA 0.592 4.933 4.340 0.002 0.000 0.258 333 L C -0.822 176.150 176.870 0.170 0.000 0.973 333 L CA -0.603 54.264 54.840 0.046 0.000 0.826 333 L CB 2.192 44.211 42.059 -0.067 0.000 1.372 333 L HN 0.479 nan 8.230 nan 0.000 0.409 334 F N -1.382 118.583 119.950 0.025 0.000 2.643 334 F HA 0.589 5.116 4.527 0.001 0.000 0.314 334 F C -0.824 175.027 175.800 0.085 0.000 1.096 334 F CA -1.035 57.005 58.000 0.066 0.000 0.953 334 F CB 1.255 40.334 39.000 0.133 0.000 1.345 334 F HN 0.275 nan 8.300 nan 0.000 0.468 335 D N 1.544 122.076 120.400 0.221 0.000 2.336 335 D HA 0.109 4.750 4.640 0.002 0.000 0.249 335 D C 0.547 177.077 176.300 0.383 0.000 1.213 335 D CA 0.063 54.165 54.000 0.169 0.000 0.870 335 D CB 0.302 41.205 40.800 0.171 0.000 1.076 335 D HN 0.521 nan 8.370 nan 0.000 0.483 336 Y N 2.360 122.785 120.300 0.209 0.000 2.333 336 Y HA 0.013 4.564 4.550 0.001 0.000 0.290 336 Y C 2.279 178.178 175.900 -0.003 0.000 1.144 336 Y CA 0.930 59.013 58.100 -0.029 0.000 1.228 336 Y CB -0.546 37.819 38.460 -0.159 0.000 0.985 336 Y HN 0.703 nan 8.280 nan 0.000 0.542 337 G N -0.019 108.908 108.800 0.212 0.000 2.143 337 G HA2 -0.263 3.698 3.960 0.002 0.000 0.248 337 G HA3 -0.263 3.698 3.960 0.002 0.000 0.248 337 G C -0.197 174.728 174.900 0.042 0.000 0.991 337 G CA 0.313 45.488 45.100 0.124 0.000 0.689 337 G HN 0.364 nan 8.290 nan 0.000 0.522 338 D N 0.026 120.416 120.400 -0.017 0.000 2.412 338 D HA 0.451 5.092 4.640 0.002 0.000 0.224 338 D C 1.363 177.607 176.300 -0.093 0.000 1.093 338 D CA -0.682 53.279 54.000 -0.066 0.000 0.850 338 D CB 0.377 41.114 40.800 -0.106 0.000 1.046 338 D HN 0.205 nan 8.370 nan 0.000 0.507 339 R N 1.742 122.204 120.500 -0.062 0.000 2.509 339 R HA 0.096 4.437 4.340 0.002 0.000 0.300 339 R C 0.574 176.834 176.300 -0.067 0.000 0.985 339 R CA -0.267 55.793 56.100 -0.067 0.000 1.092 339 R CB -0.066 30.209 30.300 -0.041 0.000 1.237 339 R HN 0.378 nan 8.270 nan 0.000 0.546 340 S N 0.547 116.207 115.700 -0.066 0.000 2.562 340 S HA 0.067 4.538 4.470 0.002 0.000 0.281 340 S C 1.208 175.768 174.600 -0.066 0.000 1.333 340 S CA -0.392 57.773 58.200 -0.058 0.000 1.052 340 S CB 2.021 65.190 63.200 -0.052 0.000 0.884 340 S HN 0.166 nan 8.310 nan 0.000 0.506 341 K N 2.176 122.542 120.400 -0.056 0.000 2.103 341 K HA -0.174 4.147 4.320 0.002 0.000 0.207 341 K C 2.195 178.758 176.600 -0.062 0.000 1.048 341 K CA 1.462 57.714 56.287 -0.057 0.000 0.930 341 K CB -0.730 31.742 32.500 -0.045 0.000 0.716 341 K HN 0.846 nan 8.250 nan 0.000 0.444 342 A N 0.196 122.984 122.820 -0.053 0.000 1.930 342 A HA -0.094 4.227 4.320 0.002 0.000 0.217 342 A C 2.135 179.687 177.584 -0.053 0.000 1.175 342 A CA 1.806 53.813 52.037 -0.049 0.000 0.627 342 A CB -0.412 18.567 19.000 -0.035 0.000 0.815 342 A HN 0.302 nan 8.150 nan 0.000 0.443 343 S N -0.171 115.497 115.700 -0.053 0.000 2.368 343 S HA -0.057 4.414 4.470 0.002 0.000 0.224 343 S C 1.788 176.328 174.600 -0.101 0.000 1.029 343 S CA 1.313 59.490 58.200 -0.039 0.000 0.988 343 S CB -0.436 62.715 63.200 -0.082 0.000 0.838 343 S HN 0.529 nan 8.310 nan 0.000 0.462 344 I N 1.360 121.844 120.570 -0.144 0.000 2.361 344 I HA -0.191 3.980 4.170 0.002 0.000 0.251 344 I C 2.634 178.649 176.117 -0.170 0.000 1.133 344 I CA 1.255 62.443 61.300 -0.186 0.000 1.413 344 I CB -0.246 37.666 38.000 -0.147 0.000 1.073 344 I HN 0.286 nan 8.210 nan 0.000 0.424 345 E N 1.519 121.640 120.200 -0.132 0.000 2.047 345 E HA -0.203 4.148 4.350 0.002 0.000 0.191 345 E C 2.118 178.611 176.600 -0.178 0.000 0.987 345 E CA 1.722 58.047 56.400 -0.125 0.000 0.799 345 E CB -0.139 29.506 29.700 -0.091 0.000 0.752 345 E HN 0.402 nan 8.360 nan 0.000 0.449 346 A N -0.252 122.427 122.820 -0.236 0.000 1.968 346 A HA -0.073 4.248 4.320 0.002 0.000 0.217 346 A C 0.558 177.716 177.584 -0.709 0.000 1.169 346 A CA 1.185 52.954 52.037 -0.448 0.000 0.638 346 A CB -0.237 18.465 19.000 -0.496 0.000 0.812 346 A HN 0.398 nan 8.150 nan 0.000 0.446 347 H N -1.694 117.187 119.070 -0.315 0.000 2.488 347 H HA 0.224 4.781 4.556 0.002 0.000 0.237 347 H C -2.358 172.466 175.328 -0.840 0.000 1.395 347 H CA -1.506 54.149 56.048 -0.656 0.000 1.491 347 H CB 0.683 29.887 29.762 -0.929 0.000 1.567 347 H HN 0.247 nan 8.280 nan 0.000 0.508 348 P HA -0.135 nan 4.420 nan 0.000 0.222 348 P C 1.838 179.053 177.300 -0.142 0.000 1.147 348 P CA 0.834 63.810 63.100 -0.208 0.000 0.790 348 P CB -0.104 31.562 31.700 -0.056 0.000 0.780 349 W N -0.742 120.588 121.300 0.049 0.000 2.468 349 W HA -0.033 4.628 4.660 0.002 0.000 0.262 349 W C 0.959 177.508 176.519 0.049 0.000 1.241 349 W CA 0.192 57.572 57.345 0.059 0.000 1.232 349 W CB -1.676 27.801 29.460 0.028 0.000 1.124 349 W HN -0.047 nan 8.180 nan 0.000 0.597 350 L N 1.397 122.325 121.223 -0.491 0.000 2.265 350 L HA -0.166 4.175 4.340 0.002 0.000 0.215 350 L C 2.658 179.477 176.870 -0.085 0.000 1.117 350 L CA 1.171 55.723 54.840 -0.480 0.000 0.782 350 L CB -0.602 41.053 42.059 -0.674 0.000 0.914 350 L HN -0.180 nan 8.230 nan 0.000 0.441 351 K N -0.862 119.509 120.400 -0.049 0.000 2.280 351 K HA -0.018 4.303 4.320 0.002 0.000 0.202 351 K C 0.592 177.028 176.600 -0.273 0.000 1.047 351 K CA 0.941 57.155 56.287 -0.123 0.000 0.942 351 K CB -0.066 32.379 32.500 -0.092 0.000 0.739 351 K HN 0.425 nan 8.250 nan 0.000 0.457 352 H N 0.000 119.142 119.070 0.121 0.000 2.539 352 H HA 0.000 4.557 4.556 0.002 0.000 0.296 352 H CA 0.000 56.093 56.048 0.075 0.000 1.023 352 H CB 0.000 29.792 29.762 0.050 0.000 1.292 352 H HN 0.000 nan 8.280 nan 0.000 0.496