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 3iuy_1_B DATA FIRST_RESID 212 DATA SEQUENCE MTCDDLKSGE KRLIPKPTCR FKDAFQQYPD LLKSIIRVGI LKPTPIQSQA DATA SEQUENCE WPIILQGIDL IVVAQTGTGK TLSYLMPGFI HLDSXXXXXX XXNGPGMLVL DATA SEQUENCE TPTRELALHV EAECSKYSYK GLKSICIYXX XXXXXXXXXX XXGVDIIIAT DATA SEQUENCE PGRLNDLQMN NSVNLRSITY LVIDEADKML DMEFEPQIRK ILLDVRPDRQ DATA SEQUENCE TVMTSATWPD TVRQLALSYL KDPMIVYV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 212 M C 0.000 176.314 176.300 0.023 0.000 1.140 212 M CA 0.000 55.308 55.300 0.013 0.000 0.988 212 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 213 T N 1.008 115.605 114.554 0.070 0.000 2.885 213 T HA 0.802 5.146 4.350 -0.010 0.000 0.285 213 T C -1.019 173.741 174.700 0.100 0.000 1.019 213 T CA -0.767 61.382 62.100 0.082 0.000 1.010 213 T CB 1.851 70.766 68.868 0.079 0.000 1.022 213 T HN 0.850 nan 8.240 nan 0.000 0.466 214 C N 2.851 122.184 119.300 0.055 0.000 2.446 214 C HA 0.676 5.130 4.460 -0.010 0.000 0.329 214 C C -1.475 173.529 174.990 0.023 0.000 1.166 214 C CA -0.420 58.607 59.018 0.016 0.000 1.341 214 C CB 0.001 27.732 27.740 -0.016 0.000 1.970 214 C HN 1.005 nan 8.230 nan 0.000 0.452 215 D N 2.842 123.252 120.400 0.017 0.000 2.477 215 D HA 0.299 4.933 4.640 -0.010 0.000 0.234 215 D C -1.445 174.857 176.300 0.003 0.000 1.048 215 D CA -0.311 53.704 54.000 0.026 0.000 0.959 215 D CB 1.916 42.754 40.800 0.064 0.000 1.408 215 D HN 0.551 nan 8.370 nan 0.000 0.496 216 D N 1.034 121.443 120.400 0.014 0.000 2.317 216 D HA 0.235 4.870 4.640 -0.010 0.000 0.234 216 D C 0.524 176.840 176.300 0.026 0.000 1.112 216 D CA -0.341 53.667 54.000 0.013 0.000 0.840 216 D CB 1.213 42.022 40.800 0.015 0.000 1.078 216 D HN 0.254 nan 8.370 nan 0.000 0.486 217 L N 3.043 124.282 121.223 0.027 0.000 2.616 217 L HA 0.141 4.475 4.340 -0.010 0.000 0.229 217 L C 1.409 178.306 176.870 0.045 0.000 1.110 217 L CA -0.246 54.624 54.840 0.050 0.000 0.884 217 L CB -0.141 41.960 42.059 0.070 0.000 1.115 217 L HN 0.283 nan 8.230 nan 0.000 0.481 218 K N 2.286 122.705 120.400 0.032 0.000 2.561 218 K HA -0.036 4.279 4.320 -0.010 0.000 0.280 218 K C 0.454 177.070 176.600 0.027 0.000 0.975 218 K CA 0.082 56.385 56.287 0.028 0.000 1.024 218 K CB 0.655 33.169 32.500 0.022 0.000 0.883 218 K HN 0.138 nan 8.250 nan 0.000 0.496 219 S N 2.837 118.552 115.700 0.024 0.000 2.592 219 S HA 0.516 4.980 4.470 -0.010 0.000 0.271 219 S C 0.797 175.408 174.600 0.018 0.000 1.326 219 S CA -0.112 58.101 58.200 0.021 0.000 1.024 219 S CB 1.006 64.216 63.200 0.017 0.000 0.921 219 S HN 1.175 nan 8.310 nan 0.000 0.527 220 G N 1.729 110.539 108.800 0.016 0.000 2.527 220 G HA2 -0.275 3.679 3.960 -0.010 0.000 0.268 220 G HA3 -0.275 3.679 3.960 -0.010 0.000 0.268 220 G C -0.300 174.610 174.900 0.015 0.000 1.175 220 G CA 0.366 45.475 45.100 0.014 0.000 0.962 220 G HN 1.174 nan 8.290 nan 0.000 0.560 221 E N 1.583 121.792 120.200 0.014 0.000 2.417 221 E HA 0.412 4.756 4.350 -0.010 0.000 0.261 221 E C 0.341 176.950 176.600 0.016 0.000 1.000 221 E CA 0.048 56.457 56.400 0.014 0.000 0.919 221 E CB 0.423 30.131 29.700 0.013 0.000 0.955 221 E HN 0.361 nan 8.360 nan 0.000 0.455 222 K N 4.141 124.551 120.400 0.016 0.000 2.205 222 K HA 0.318 4.632 4.320 -0.010 0.000 0.279 222 K C -0.084 176.525 176.600 0.015 0.000 1.027 222 K CA -0.330 55.967 56.287 0.016 0.000 0.932 222 K CB 1.093 33.603 32.500 0.017 0.000 1.032 222 K HN 0.486 nan 8.250 nan 0.000 0.466 223 R N 1.419 121.929 120.500 0.015 0.000 2.500 223 R HA 0.379 4.713 4.340 -0.010 0.000 0.277 223 R C 0.131 176.439 176.300 0.013 0.000 1.026 223 R CA -0.799 55.310 56.100 0.015 0.000 1.058 223 R CB 0.610 30.920 30.300 0.017 0.000 1.078 223 R HN 0.375 nan 8.270 nan 0.000 0.509 224 L N 2.964 124.194 121.223 0.013 0.000 2.490 224 L HA 0.034 4.369 4.340 -0.010 0.000 0.274 224 L C 0.234 177.111 176.870 0.011 0.000 1.201 224 L CA -0.130 54.717 54.840 0.011 0.000 0.869 224 L CB 0.170 42.235 42.059 0.010 0.000 1.123 224 L HN 0.346 nan 8.230 nan 0.000 0.484 225 I N 4.358 124.933 120.570 0.008 0.000 2.581 225 I HA 0.108 4.272 4.170 -0.010 0.000 0.285 225 I C -1.618 174.503 176.117 0.007 0.000 1.129 225 I CA -1.989 59.315 61.300 0.006 0.000 1.397 225 I CB -0.351 37.650 38.000 0.002 0.000 1.399 225 I HN 0.346 nan 8.210 nan 0.000 0.537 226 P HA -0.051 nan 4.420 nan 0.000 0.266 226 P C -0.036 177.270 177.300 0.010 0.000 1.186 226 P CA -0.044 63.066 63.100 0.016 0.000 0.767 226 P CB 0.441 32.157 31.700 0.027 0.000 0.820 227 K N 3.821 124.227 120.400 0.009 0.000 2.368 227 K HA 0.210 4.524 4.320 -0.010 0.000 0.282 227 K C -2.371 174.229 176.600 -0.000 0.000 1.035 227 K CA -1.650 54.638 56.287 0.002 0.000 0.973 227 K CB -0.685 31.816 32.500 0.001 0.000 0.957 227 K HN 0.362 nan 8.250 nan 0.000 0.474 228 P HA 0.051 nan 4.420 nan 0.000 0.264 228 P C -0.538 176.753 177.300 -0.014 0.000 1.193 228 P CA 0.180 63.268 63.100 -0.020 0.000 0.763 228 P CB 0.344 32.023 31.700 -0.035 0.000 0.810 229 T N -0.170 114.383 114.554 -0.001 0.000 3.005 229 T HA 0.182 4.526 4.350 -0.010 0.000 0.323 229 T C 0.667 175.363 174.700 -0.006 0.000 1.131 229 T CA -0.484 61.620 62.100 0.007 0.000 0.977 229 T CB -0.897 67.988 68.868 0.029 0.000 1.055 229 T HN 0.350 nan 8.240 nan 0.000 0.562 230 C N 3.133 122.409 119.300 -0.039 0.000 2.576 230 C HA 0.271 4.726 4.460 -0.010 0.000 0.267 230 C C 1.281 176.199 174.990 -0.121 0.000 1.364 230 C CA -0.397 58.575 59.018 -0.077 0.000 1.723 230 C CB -1.413 26.286 27.740 -0.069 0.000 1.778 230 C HN 0.750 nan 8.230 nan 0.000 0.572 231 R N -1.074 119.365 120.500 -0.102 0.000 2.744 231 R HA 0.388 4.722 4.340 -0.010 0.000 0.279 231 R C 0.023 176.285 176.300 -0.064 0.000 0.977 231 R CA -0.815 55.183 56.100 -0.168 0.000 0.906 231 R CB 0.747 30.993 30.300 -0.091 0.000 1.197 231 R HN -0.022 nan 8.270 nan 0.000 0.463 232 F N 0.513 120.550 119.950 0.145 0.000 2.192 232 F HA -0.251 4.270 4.527 -0.010 0.000 0.301 232 F C 2.583 178.432 175.800 0.081 0.000 1.079 232 F CA 1.014 59.108 58.000 0.157 0.000 1.303 232 F CB -0.676 38.459 39.000 0.225 0.000 1.024 232 F HN 0.342 nan 8.300 nan 0.000 0.494 233 K N 0.313 120.836 120.400 0.205 0.000 2.020 233 K HA -0.200 4.114 4.320 -0.010 0.000 0.212 233 K C 1.803 178.442 176.600 0.066 0.000 1.050 233 K CA 2.058 58.418 56.287 0.122 0.000 0.929 233 K CB -0.901 31.643 32.500 0.073 0.000 0.714 233 K HN 0.330 nan 8.250 nan 0.000 0.443 234 D N -0.611 119.805 120.400 0.028 0.000 2.144 234 D HA -0.037 4.597 4.640 -0.010 0.000 0.199 234 D C 1.860 178.132 176.300 -0.047 0.000 0.984 234 D CA 1.612 55.609 54.000 -0.006 0.000 0.834 234 D CB -0.414 40.379 40.800 -0.010 0.000 0.955 234 D HN 0.455 nan 8.370 nan 0.000 0.465 235 A N -0.378 122.361 122.820 -0.135 0.000 1.935 235 A HA 0.017 4.331 4.320 -0.010 0.000 0.214 235 A C 1.227 178.538 177.584 -0.454 0.000 1.178 235 A CA 0.670 52.461 52.037 -0.409 0.000 0.640 235 A CB -0.191 18.356 19.000 -0.755 0.000 0.825 235 A HN 0.153 nan 8.150 nan 0.000 0.447 236 F N -1.255 118.741 119.950 0.076 0.000 2.729 236 F HA 0.322 4.843 4.527 -0.010 0.000 0.315 236 F C 2.474 178.315 175.800 0.069 0.000 1.102 236 F CA -0.071 57.992 58.000 0.104 0.000 1.204 236 F CB -0.612 38.372 39.000 -0.026 0.000 1.052 236 F HN 0.297 nan 8.300 nan 0.000 0.551 237 Q N 0.837 120.721 119.800 0.141 0.000 2.156 237 Q HA -0.324 4.010 4.340 -0.010 0.000 0.211 237 Q C 2.052 178.024 176.000 -0.046 0.000 0.995 237 Q CA 2.457 58.288 55.803 0.046 0.000 0.877 237 Q CB -1.206 27.539 28.738 0.012 0.000 0.920 237 Q HN 0.619 nan 8.270 nan 0.000 0.416 238 Q N -1.557 118.142 119.800 -0.168 0.000 2.439 238 Q HA -0.071 4.263 4.340 -0.010 0.000 0.211 238 Q C -0.745 174.809 176.000 -0.744 0.000 0.978 238 Q CA 0.788 56.279 55.803 -0.522 0.000 0.897 238 Q CB 0.044 28.315 28.738 -0.778 0.000 0.956 238 Q HN 0.835 nan 8.270 nan 0.000 0.483 239 Y N -1.004 119.324 120.300 0.046 0.000 2.541 239 Y HA 0.291 4.835 4.550 -0.010 0.000 0.350 239 Y C -2.005 173.856 175.900 -0.065 0.000 1.075 239 Y CA -2.141 55.958 58.100 -0.002 0.000 1.302 239 Y CB 1.443 39.902 38.460 -0.001 0.000 1.094 239 Y HN 0.031 nan 8.280 nan 0.000 0.579 240 P HA -0.086 nan 4.420 nan 0.000 0.222 240 P C 1.135 178.370 177.300 -0.107 0.000 1.153 240 P CA 1.818 64.901 63.100 -0.029 0.000 0.798 240 P CB 0.268 31.953 31.700 -0.025 0.000 0.796 241 D N 0.917 121.240 120.400 -0.128 0.000 2.123 241 D HA -0.200 4.434 4.640 -0.010 0.000 0.196 241 D C 1.986 177.866 176.300 -0.700 0.000 0.992 241 D CA 1.515 55.340 54.000 -0.292 0.000 0.833 241 D CB -1.005 39.711 40.800 -0.140 0.000 0.954 241 D HN 0.084 nan 8.370 nan 0.000 0.455 242 L N -0.357 120.425 121.223 -0.735 0.000 2.072 242 L HA 0.165 4.499 4.340 -0.010 0.000 0.205 242 L C 2.489 179.067 176.870 -0.488 0.000 1.079 242 L CA 1.194 55.535 54.840 -0.832 0.000 0.752 242 L CB -0.535 41.068 42.059 -0.759 0.000 0.906 242 L HN 0.360 nan 8.230 nan 0.000 0.436 243 L N 0.189 121.246 121.223 -0.276 0.000 2.081 243 L HA -0.285 4.049 4.340 -0.010 0.000 0.212 243 L C 2.913 179.698 176.870 -0.142 0.000 1.080 243 L CA 2.096 56.854 54.840 -0.137 0.000 0.754 243 L CB -0.815 41.237 42.059 -0.012 0.000 0.893 243 L HN 0.398 nan 8.230 nan 0.000 0.433 244 K N -1.117 119.182 120.400 -0.169 0.000 2.211 244 K HA -0.150 4.164 4.320 -0.010 0.000 0.203 244 K C 2.169 178.681 176.600 -0.148 0.000 1.050 244 K CA 1.682 57.890 56.287 -0.133 0.000 0.945 244 K CB -0.891 nan 32.500 nan 0.000 0.732 244 K HN 0.342 nan 8.250 nan 0.000 0.451 245 S N -0.298 115.270 115.700 -0.221 0.000 2.371 245 S HA 0.028 4.492 4.470 -0.010 0.000 0.221 245 S C 2.058 176.604 174.600 -0.089 0.000 1.036 245 S CA 0.793 58.892 58.200 -0.168 0.000 0.965 245 S CB -0.288 62.777 63.200 -0.225 0.000 0.845 245 S HN 0.503 nan 8.310 nan 0.000 0.475 246 I N 1.316 121.815 120.570 -0.119 0.000 2.099 246 I HA -0.191 3.973 4.170 -0.010 0.000 0.239 246 I C 2.455 178.526 176.117 -0.078 0.000 1.066 246 I CA 1.306 62.541 61.300 -0.109 0.000 1.324 246 I CB -0.637 37.086 38.000 -0.462 0.000 1.037 246 I HN 0.235 nan 8.210 nan 0.000 0.401 247 I N 0.315 120.840 120.570 -0.074 0.000 2.194 247 I HA -0.315 3.849 4.170 -0.010 0.000 0.246 247 I C 2.992 179.100 176.117 -0.015 0.000 1.093 247 I CA 1.856 63.152 61.300 -0.007 0.000 1.355 247 I CB -1.540 36.466 38.000 0.011 0.000 1.046 247 I HN 0.402 nan 8.210 nan 0.000 0.413 248 R N 0.313 120.785 120.500 -0.046 0.000 2.112 248 R HA -0.189 4.145 4.340 -0.010 0.000 0.242 248 R C 2.232 178.495 176.300 -0.062 0.000 1.137 248 R CA 2.183 58.250 56.100 -0.055 0.000 0.944 248 R CB -1.476 28.778 30.300 -0.077 0.000 0.857 248 R HN 0.563 nan 8.270 nan 0.000 0.435 249 V N -0.423 119.439 119.914 -0.087 0.000 2.515 249 V HA 0.162 4.276 4.120 -0.010 0.000 0.250 249 V C 2.177 178.257 176.094 -0.024 0.000 1.058 249 V CA 1.709 63.938 62.300 -0.119 0.000 1.064 249 V CB -0.734 30.912 31.823 -0.295 0.000 0.675 249 V HN 0.917 nan 8.190 nan 0.000 0.461 250 G N 0.677 109.493 108.800 0.027 0.000 2.141 250 G HA2 -0.226 3.728 3.960 -0.010 0.000 0.231 250 G HA3 -0.226 3.728 3.960 -0.010 0.000 0.231 250 G C 0.225 175.203 174.900 0.130 0.000 0.984 250 G CA 0.092 45.233 45.100 0.068 0.000 0.660 250 G HN 0.721 nan 8.290 nan 0.000 0.525 251 I N -1.647 119.033 120.570 0.183 0.000 2.754 251 I HA 0.522 4.686 4.170 -0.010 0.000 0.285 251 I C 1.520 177.900 176.117 0.438 0.000 1.166 251 I CA -0.838 60.638 61.300 0.292 0.000 1.417 251 I CB 0.744 38.959 38.000 0.359 0.000 1.382 251 I HN -0.103 nan 8.210 nan 0.000 0.588 252 L N 3.645 125.088 121.223 0.366 0.000 2.269 252 L HA 0.293 4.627 4.340 -0.010 0.000 0.200 252 L C 1.011 177.930 176.870 0.083 0.000 1.069 252 L CA 0.900 55.899 54.840 0.265 0.000 0.804 252 L CB -0.775 41.357 42.059 0.122 0.000 0.987 252 L HN 0.836 nan 8.230 nan 0.000 0.468 253 K N -0.345 120.039 120.400 -0.026 0.000 2.468 253 K HA 0.430 4.744 4.320 -0.010 0.000 0.252 253 K C -2.845 173.610 176.600 -0.243 0.000 0.932 253 K CA -1.927 54.172 56.287 -0.315 0.000 0.794 253 K CB 2.360 34.781 32.500 -0.131 0.000 1.241 253 K HN -0.055 nan 8.250 nan 0.000 0.428 254 P HA -0.024 nan 4.420 nan 0.000 0.265 254 P C -0.545 176.671 177.300 -0.141 0.000 1.193 254 P CA -0.089 62.941 63.100 -0.117 0.000 0.765 254 P CB 0.556 32.173 31.700 -0.138 0.000 0.823 255 T N 1.360 115.829 114.554 -0.141 0.000 2.856 255 T HA 0.119 4.463 4.350 -0.010 0.000 0.306 255 T C -1.701 172.890 174.700 -0.181 0.000 1.062 255 T CA -1.265 60.755 62.100 -0.133 0.000 1.083 255 T CB -0.232 68.569 68.868 -0.113 0.000 0.984 255 T HN 0.159 nan 8.240 nan 0.000 0.542 256 P HA -0.194 nan 4.420 nan 0.000 0.216 256 P C 1.776 178.977 177.300 -0.166 0.000 1.167 256 P CA 1.576 64.602 63.100 -0.123 0.000 0.914 256 P CB -0.313 31.339 31.700 -0.081 0.000 0.793 257 I N -1.948 118.520 120.570 -0.170 0.000 2.208 257 I HA -0.255 3.909 4.170 -0.010 0.000 0.245 257 I C 2.149 178.065 176.117 -0.335 0.000 1.097 257 I CA 1.750 62.930 61.300 -0.200 0.000 1.363 257 I CB -1.653 36.254 38.000 -0.155 0.000 1.051 257 I HN -0.072 nan 8.210 nan 0.000 0.413 258 Q N 1.245 120.746 119.800 -0.498 0.000 2.135 258 Q HA -0.192 4.142 4.340 -0.010 0.000 0.204 258 Q C 2.480 177.942 176.000 -0.896 0.000 0.981 258 Q CA 2.281 57.467 55.803 -1.029 0.000 0.856 258 Q CB -0.346 27.580 28.738 -1.353 0.000 0.902 258 Q HN 0.848 nan 8.270 nan 0.000 0.425 259 S N -0.080 115.339 115.700 -0.469 0.000 2.402 259 S HA -0.225 4.239 4.470 -0.010 0.000 0.229 259 S C 1.946 176.466 174.600 -0.133 0.000 1.021 259 S CA 1.375 59.440 58.200 -0.226 0.000 0.974 259 S CB -0.055 63.052 63.200 -0.154 0.000 0.800 259 S HN 0.246 nan 8.310 nan 0.000 0.484 260 Q N 1.363 121.069 119.800 -0.156 0.000 2.259 260 Q HA 0.426 4.760 4.340 -0.010 0.000 0.201 260 Q C 2.122 178.084 176.000 -0.063 0.000 0.938 260 Q CA 1.308 57.058 55.803 -0.088 0.000 0.872 260 Q CB -0.755 27.932 28.738 -0.085 0.000 0.971 260 Q HN 0.582 nan 8.270 nan 0.000 0.494 261 A N -0.255 122.494 122.820 -0.118 0.000 1.873 261 A HA -0.129 4.186 4.320 -0.010 0.000 0.215 261 A C 1.715 179.360 177.584 0.102 0.000 1.186 261 A CA 1.249 53.255 52.037 -0.052 0.000 0.616 261 A CB -1.090 17.839 19.000 -0.119 0.000 0.823 261 A HN 0.562 nan 8.150 nan 0.000 0.442 262 W N 0.627 121.930 121.300 0.004 0.000 2.315 262 W HA -0.110 4.544 4.660 -0.010 0.000 0.323 262 W C -0.409 176.110 176.519 -0.001 0.000 1.233 262 W CA 1.817 59.166 57.345 0.008 0.000 1.267 262 W CB -2.149 27.269 29.460 -0.070 0.000 1.160 262 W HN 0.341 nan 8.180 nan 0.000 0.474 263 P HA -0.157 nan 4.420 nan 0.000 0.218 263 P C 1.833 179.198 177.300 0.108 0.000 1.149 263 P CA 1.757 64.929 63.100 0.120 0.000 0.817 263 P CB -0.230 31.513 31.700 0.072 0.000 0.785 264 I N -0.335 120.293 120.570 0.096 0.000 2.099 264 I HA -0.243 3.921 4.170 -0.010 0.000 0.239 264 I C 2.641 178.822 176.117 0.106 0.000 1.066 264 I CA 1.568 62.914 61.300 0.076 0.000 1.324 264 I CB -0.650 37.374 38.000 0.041 0.000 1.037 264 I HN -0.183 nan 8.210 nan 0.000 0.401 265 I N 0.422 121.080 120.570 0.146 0.000 2.226 265 I HA -0.281 3.883 4.170 -0.010 0.000 0.245 265 I C 2.351 178.587 176.117 0.199 0.000 1.100 265 I CA 1.334 62.743 61.300 0.181 0.000 1.374 265 I CB -0.317 37.832 38.000 0.248 0.000 1.057 265 I HN 0.200 nan 8.210 nan 0.000 0.413 266 L N 0.071 121.410 121.223 0.194 0.000 2.265 266 L HA -0.208 4.126 4.340 -0.010 0.000 0.215 266 L C 2.203 179.172 176.870 0.165 0.000 1.117 266 L CA 1.109 56.059 54.840 0.183 0.000 0.782 266 L CB -0.529 41.643 42.059 0.188 0.000 0.914 266 L HN 0.353 nan 8.230 nan 0.000 0.441 267 Q N -0.159 119.723 119.800 0.136 0.000 2.444 267 Q HA 0.054 4.388 4.340 -0.010 0.000 0.206 267 Q C 1.290 177.356 176.000 0.110 0.000 0.948 267 Q CA 0.517 56.386 55.803 0.110 0.000 0.946 267 Q CB 0.378 29.166 28.738 0.083 0.000 1.027 267 Q HN 0.595 nan 8.270 nan 0.000 0.513 268 G N 1.374 110.254 108.800 0.134 0.000 2.137 268 G HA2 -0.260 3.694 3.960 -0.010 0.000 0.237 268 G HA3 -0.260 3.694 3.960 -0.010 0.000 0.237 268 G C -0.037 174.918 174.900 0.091 0.000 1.002 268 G CA -0.149 45.032 45.100 0.134 0.000 0.702 268 G HN 0.292 nan 8.290 nan 0.000 0.515 269 I N 0.939 121.555 120.570 0.076 0.000 2.359 269 I HA 0.304 4.468 4.170 -0.010 0.000 0.294 269 I C -0.024 176.107 176.117 0.023 0.000 0.987 269 I CA -0.964 60.363 61.300 0.045 0.000 1.225 269 I CB 1.090 39.114 38.000 0.039 0.000 1.366 269 I HN -0.087 nan 8.210 nan 0.000 0.466 270 D N 5.251 125.652 120.400 0.001 0.000 2.423 270 D HA 0.325 4.960 4.640 -0.010 0.000 0.238 270 D C -0.682 175.598 176.300 -0.034 0.000 1.142 270 D CA 0.288 54.271 54.000 -0.029 0.000 0.884 270 D CB 0.995 41.781 40.800 -0.023 0.000 1.199 270 D HN 0.110 nan 8.370 nan 0.000 0.438 271 L N 2.602 123.791 121.223 -0.057 0.000 2.470 271 L HA 0.450 4.784 4.340 -0.010 0.000 0.268 271 L C -1.367 175.441 176.870 -0.104 0.000 0.964 271 L CA -0.462 54.335 54.840 -0.072 0.000 0.839 271 L CB 1.513 43.546 42.059 -0.044 0.000 1.276 271 L HN 0.303 nan 8.230 nan 0.000 0.403 272 I N 5.475 125.947 120.570 -0.164 0.000 2.342 272 I HA 0.442 4.606 4.170 -0.010 0.000 0.291 272 I C -0.540 175.394 176.117 -0.306 0.000 1.010 272 I CA -0.611 60.544 61.300 -0.241 0.000 1.308 272 I CB 1.485 39.236 38.000 -0.416 0.000 1.400 272 I HN 0.252 nan 8.210 nan 0.000 0.488 273 V N 7.275 127.056 119.914 -0.221 0.000 2.357 273 V HA 0.297 4.411 4.120 -0.010 0.000 0.284 273 V C -0.043 175.931 176.094 -0.200 0.000 1.018 273 V CA -0.725 61.453 62.300 -0.203 0.000 0.841 273 V CB 1.614 33.387 31.823 -0.084 0.000 0.991 273 V HN 0.404 nan 8.190 nan 0.000 0.437 274 V N 4.579 124.324 119.914 -0.282 0.000 2.304 274 V HA 0.876 4.990 4.120 -0.010 0.000 0.269 274 V C 0.353 176.417 176.094 -0.050 0.000 1.036 274 V CA 0.076 62.278 62.300 -0.164 0.000 0.840 274 V CB 0.622 32.305 31.823 -0.234 0.000 1.036 274 V HN 1.086 nan 8.190 nan 0.000 0.466 275 A N 4.651 127.467 122.820 -0.006 0.000 2.590 275 A HA 0.759 5.073 4.320 -0.010 0.000 0.294 275 A C -1.239 176.361 177.584 0.027 0.000 1.046 275 A CA -0.734 51.307 52.037 0.007 0.000 0.684 275 A CB 1.627 20.617 19.000 -0.016 0.000 1.279 275 A HN 0.572 nan 8.150 nan 0.000 0.415 276 Q N -0.076 119.740 119.800 0.026 0.000 2.297 276 Q HA 0.622 4.956 4.340 -0.010 0.000 0.268 276 Q C 0.207 176.223 176.000 0.027 0.000 1.045 276 Q CA -0.605 55.216 55.803 0.030 0.000 0.861 276 Q CB 1.892 30.646 28.738 0.026 0.000 1.344 276 Q HN 0.867 nan 8.270 nan 0.000 0.452 277 T N -0.383 114.188 114.554 0.028 0.000 2.923 277 T HA 0.170 4.515 4.350 -0.010 0.000 0.309 277 T C 1.068 175.779 174.700 0.018 0.000 1.059 277 T CA 1.857 63.972 62.100 0.025 0.000 1.133 277 T CB -0.274 68.584 68.868 -0.016 0.000 1.053 277 T HN 0.865 nan 8.240 nan 0.000 0.530 278 G N 2.683 111.501 108.800 0.030 0.000 2.238 278 G HA2 -0.290 3.664 3.960 -0.010 0.000 0.217 278 G HA3 -0.290 3.664 3.960 -0.010 0.000 0.217 278 G C 0.959 175.869 174.900 0.016 0.000 0.996 278 G CA 0.820 45.934 45.100 0.025 0.000 0.632 278 G HN 1.344 nan 8.290 nan 0.000 0.503 279 T N -1.235 113.324 114.554 0.008 0.000 3.081 279 T HA 0.446 4.790 4.350 -0.010 0.000 0.250 279 T C 2.199 176.875 174.700 -0.038 0.000 1.100 279 T CA 1.526 63.616 62.100 -0.017 0.000 1.038 279 T CB 0.394 69.248 68.868 -0.024 0.000 0.962 279 T HN 2.219 nan 8.240 nan 0.000 0.516 280 G N 2.940 111.730 108.800 -0.016 0.000 2.160 280 G HA2 -0.340 3.614 3.960 -0.010 0.000 0.244 280 G HA3 -0.340 3.614 3.960 -0.010 0.000 0.244 280 G C 0.711 175.553 174.900 -0.097 0.000 1.022 280 G CA 0.548 45.624 45.100 -0.040 0.000 0.741 280 G HN 0.793 nan 8.290 nan 0.000 0.508 281 K N -0.974 119.389 120.400 -0.061 0.000 2.147 281 K HA -0.076 4.238 4.320 -0.010 0.000 0.205 281 K C 2.104 178.592 176.600 -0.187 0.000 1.049 281 K CA 1.851 58.100 56.287 -0.063 0.000 0.936 281 K CB -0.527 31.990 32.500 0.027 0.000 0.722 281 K HN 0.284 nan 8.250 nan 0.000 0.446 282 T N 2.494 116.910 114.554 -0.231 0.000 2.674 282 T HA -0.071 4.273 4.350 -0.010 0.000 0.265 282 T C 1.886 176.135 174.700 -0.750 0.000 1.039 282 T CA 1.413 63.156 62.100 -0.595 0.000 1.150 282 T CB -0.266 68.447 68.868 -0.258 0.000 0.864 282 T HN 0.146 nan 8.240 nan 0.000 0.427 283 L N 1.870 122.887 121.223 -0.342 0.000 2.275 283 L HA -0.075 4.259 4.340 -0.010 0.000 0.215 283 L C 2.909 179.806 176.870 0.046 0.000 1.119 283 L CA 1.169 55.899 54.840 -0.183 0.000 0.790 283 L CB -0.836 41.186 42.059 -0.062 0.000 0.919 283 L HN 0.419 nan 8.230 nan 0.000 0.443 284 S N 0.162 115.795 115.700 -0.113 0.000 2.419 284 S HA -0.221 4.243 4.470 -0.010 0.000 0.233 284 S C 1.884 176.603 174.600 0.197 0.000 1.016 284 S CA 1.255 59.423 58.200 -0.054 0.000 0.974 284 S CB -0.483 62.580 63.200 -0.229 0.000 0.786 284 S HN 0.651 nan 8.310 nan 0.000 0.492 285 Y N 0.115 120.495 120.300 0.133 0.000 2.524 285 Y HA 0.502 5.047 4.550 -0.008 0.000 0.270 285 Y C 1.842 177.774 175.900 0.054 0.000 1.094 285 Y CA -0.613 57.577 58.100 0.150 0.000 1.276 285 Y CB -0.503 38.017 38.460 0.101 0.000 1.130 285 Y HN 0.118 nan 8.280 nan 0.000 0.536 286 L N -0.076 121.004 121.223 -0.240 0.000 2.056 286 L HA -0.130 4.204 4.340 -0.010 0.000 0.207 286 L C 2.454 178.773 176.870 -0.918 0.000 1.078 286 L CA 1.642 56.190 54.840 -0.488 0.000 0.749 286 L CB -0.386 41.335 42.059 -0.563 0.000 0.901 286 L HN 0.298 nan 8.230 nan 0.000 0.433 287 M N -0.458 118.812 119.600 -0.549 0.000 2.086 287 M HA -0.141 4.333 4.480 -0.010 0.000 0.261 287 M C -0.435 175.592 176.300 -0.456 0.000 1.067 287 M CA 2.123 57.078 55.300 -0.575 0.000 1.116 287 M CB -1.087 31.192 32.600 -0.534 0.000 1.348 287 M HN 0.082 nan 8.290 nan 0.000 0.407 288 P HA -0.046 nan 4.420 nan 0.000 0.223 288 P C 1.238 178.283 177.300 -0.425 0.000 1.151 288 P CA 1.476 64.477 63.100 -0.166 0.000 0.787 288 P CB -0.350 31.412 31.700 0.105 0.000 0.788 289 G N -0.673 107.699 108.800 -0.714 0.000 2.418 289 G HA2 -0.256 3.698 3.960 -0.010 0.000 0.217 289 G HA3 -0.256 3.698 3.960 -0.010 0.000 0.217 289 G C 1.123 175.722 174.900 -0.502 0.000 1.158 289 G CA 0.473 44.888 45.100 -1.141 0.000 0.771 289 G HN 0.104 nan 8.290 nan 0.000 0.545 290 F N 1.011 120.773 119.950 -0.313 0.000 2.095 290 F HA 0.022 4.543 4.527 -0.009 0.000 0.298 290 F C 2.643 178.289 175.800 -0.257 0.000 1.104 290 F CA 0.265 58.092 58.000 -0.288 0.000 1.232 290 F CB -0.967 37.888 39.000 -0.242 0.000 0.987 290 F HN 0.071 nan 8.300 nan 0.000 0.475 291 I N -0.773 119.754 120.570 -0.072 0.000 2.179 291 I HA -0.337 3.827 4.170 -0.010 0.000 0.242 291 I C 2.486 178.534 176.117 -0.115 0.000 1.088 291 I CA 1.799 62.983 61.300 -0.194 0.000 1.357 291 I CB -0.706 36.957 38.000 -0.562 0.000 1.051 291 I HN 0.135 nan 8.210 nan 0.000 0.409 292 H N 0.917 119.855 119.070 -0.221 0.000 2.394 292 H HA -0.191 4.359 4.556 -0.010 0.000 0.297 292 H C 2.073 177.349 175.328 -0.087 0.000 1.113 292 H CA 1.800 57.762 56.048 -0.144 0.000 1.277 292 H CB 0.006 29.627 29.762 -0.235 0.000 1.370 292 H HN 0.238 nan 8.280 nan 0.000 0.506 293 L N -0.395 120.826 121.223 -0.004 0.000 2.131 293 L HA -0.060 4.274 4.340 -0.010 0.000 0.206 293 L C 1.023 177.857 176.870 -0.059 0.000 1.087 293 L CA 0.769 55.600 54.840 -0.014 0.000 0.767 293 L CB 0.007 42.062 42.059 -0.007 0.000 0.917 293 L HN 0.242 nan 8.230 nan 0.000 0.441 294 D N 0.208 120.570 120.400 -0.063 0.000 2.413 294 D HA 0.087 4.721 4.640 -0.010 0.000 0.237 294 D C 0.441 176.736 176.300 -0.008 0.000 1.171 294 D CA 0.283 54.261 54.000 -0.037 0.000 0.839 294 D CB 0.184 40.978 40.800 -0.011 0.000 0.950 294 D HN 0.310 nan 8.370 nan 0.000 0.499 305 G N -1.420 107.383 108.800 0.005 0.000 2.815 305 G HA2 0.701 4.655 3.960 -0.010 0.000 0.305 305 G HA3 0.701 4.655 3.960 -0.010 0.000 0.305 305 G C -3.116 171.789 174.900 0.008 0.000 1.277 305 G CA -0.770 44.332 45.100 0.004 0.000 0.795 305 G HN 0.632 nan 8.290 nan 0.000 0.528 306 P HA 0.181 nan 4.420 nan 0.000 0.267 306 P C 0.592 177.913 177.300 0.035 0.000 1.200 306 P CA 0.521 63.631 63.100 0.018 0.000 0.772 306 P CB 1.271 32.979 31.700 0.014 0.000 0.855 307 G N 1.359 110.190 108.800 0.051 0.000 2.986 307 G HA2 0.174 4.128 3.960 -0.010 0.000 0.213 307 G HA3 0.174 4.128 3.960 -0.010 0.000 0.213 307 G C 0.406 175.375 174.900 0.116 0.000 1.156 307 G CA 0.061 45.215 45.100 0.090 0.000 0.763 307 G HN 0.518 nan 8.290 nan 0.000 0.547 308 M N 0.614 120.269 119.600 0.091 0.000 2.326 308 M HA 0.683 5.157 4.480 -0.010 0.000 0.292 308 M C -2.323 174.020 176.300 0.072 0.000 1.081 308 M CA -1.032 54.339 55.300 0.117 0.000 0.919 308 M CB 2.581 35.254 32.600 0.121 0.000 1.634 308 M HN -0.068 nan 8.290 nan 0.000 0.451 309 L N 5.843 127.095 121.223 0.048 0.000 2.406 309 L HA 0.711 5.045 4.340 -0.010 0.000 0.272 309 L C -1.854 174.991 176.870 -0.042 0.000 0.980 309 L CA -0.415 54.423 54.840 -0.003 0.000 0.831 309 L CB 2.157 44.196 42.059 -0.034 0.000 1.253 309 L HN 0.530 nan 8.230 nan 0.000 0.406 310 V N 6.558 126.452 119.914 -0.034 0.000 2.334 310 V HA 0.409 4.523 4.120 -0.010 0.000 0.281 310 V C 0.052 176.100 176.094 -0.077 0.000 1.016 310 V CA -0.507 61.742 62.300 -0.084 0.000 0.832 310 V CB 1.324 33.146 31.823 -0.002 0.000 0.999 310 V HN 0.610 nan 8.190 nan 0.000 0.439 311 L N 5.589 126.738 121.223 -0.122 0.000 2.290 311 L HA 0.591 4.925 4.340 -0.010 0.000 0.284 311 L C 0.615 177.435 176.870 -0.083 0.000 1.078 311 L CA 0.102 54.875 54.840 -0.111 0.000 0.815 311 L CB 1.526 43.501 42.059 -0.141 0.000 1.162 311 L HN 0.808 nan 8.230 nan 0.000 0.435 312 T N -0.451 114.070 114.554 -0.054 0.000 2.907 312 T HA 0.476 4.820 4.350 -0.010 0.000 0.292 312 T C -2.229 172.459 174.700 -0.021 0.000 1.043 312 T CA -1.854 60.242 62.100 -0.006 0.000 1.003 312 T CB 2.267 71.164 68.868 0.048 0.000 1.084 312 T HN 0.289 nan 8.240 nan 0.000 0.483 313 P HA 0.141 nan 4.420 nan 0.000 0.235 313 P C 0.530 177.937 177.300 0.178 0.000 1.177 313 P CA 0.506 63.694 63.100 0.148 0.000 0.785 313 P CB 0.019 31.845 31.700 0.208 0.000 0.885 314 T N -4.691 109.921 114.554 0.097 0.000 2.896 314 T HA 0.399 4.744 4.350 -0.010 0.000 0.297 314 T C 0.946 175.660 174.700 0.024 0.000 1.108 314 T CA -0.942 61.205 62.100 0.078 0.000 1.004 314 T CB 2.484 71.385 68.868 0.056 0.000 1.159 314 T HN -0.175 nan 8.240 nan 0.000 0.499 315 R N 0.616 121.090 120.500 -0.042 0.000 2.083 315 R HA -0.168 4.166 4.340 -0.010 0.000 0.237 315 R C 2.022 178.218 176.300 -0.173 0.000 1.137 315 R CA 2.221 58.187 56.100 -0.224 0.000 0.951 315 R CB -0.396 29.641 30.300 -0.439 0.000 0.851 315 R HN 0.907 nan 8.270 nan 0.000 0.434 316 E N 0.132 120.273 120.200 -0.097 0.000 2.058 316 E HA -0.236 4.108 4.350 -0.010 0.000 0.194 316 E C 1.993 178.609 176.600 0.026 0.000 0.997 316 E CA 1.506 57.878 56.400 -0.046 0.000 0.801 316 E CB -0.116 29.563 29.700 -0.035 0.000 0.746 316 E HN 0.330 nan 8.360 nan 0.000 0.450 317 L N 0.279 121.532 121.223 0.050 0.000 2.109 317 L HA 0.013 4.347 4.340 -0.010 0.000 0.207 317 L C 2.170 179.137 176.870 0.161 0.000 1.086 317 L CA 1.808 56.722 54.840 0.124 0.000 0.760 317 L CB -0.505 41.619 42.059 0.109 0.000 0.910 317 L HN 0.187 nan 8.230 nan 0.000 0.437 318 A N -0.305 122.582 122.820 0.110 0.000 1.883 318 A HA -0.212 4.102 4.320 -0.010 0.000 0.217 318 A C 2.240 179.913 177.584 0.149 0.000 1.186 318 A CA 2.209 54.328 52.037 0.135 0.000 0.624 318 A CB -0.960 18.140 19.000 0.166 0.000 0.822 318 A HN 0.477 nan 8.150 nan 0.000 0.444 319 L N -1.710 119.582 121.223 0.114 0.000 2.017 319 L HA -0.204 4.130 4.340 -0.010 0.000 0.208 319 L C 2.641 179.594 176.870 0.139 0.000 1.073 319 L CA 1.805 56.716 54.840 0.118 0.000 0.745 319 L CB -0.706 41.386 42.059 0.055 0.000 0.894 319 L HN 0.663 nan 8.230 nan 0.000 0.432 320 H N -0.199 118.903 119.070 0.054 0.000 2.319 320 H HA -0.181 4.369 4.556 -0.010 0.000 0.297 320 H C 2.059 177.439 175.328 0.087 0.000 1.097 320 H CA 2.221 58.306 56.048 0.062 0.000 1.285 320 H CB -0.249 29.546 29.762 0.054 0.000 1.368 320 H HN 0.028 nan 8.280 nan 0.000 0.495 321 V N 0.542 120.476 119.914 0.033 0.000 2.332 321 V HA -0.235 3.879 4.120 -0.010 0.000 0.248 321 V C 2.478 178.594 176.094 0.036 0.000 1.055 321 V CA 2.201 64.508 62.300 0.011 0.000 1.038 321 V CB -0.661 31.253 31.823 0.151 0.000 0.651 321 V HN 0.476 nan 8.190 nan 0.000 0.450 322 E N 0.926 121.170 120.200 0.073 0.000 2.072 322 E HA -0.154 4.190 4.350 -0.010 0.000 0.191 322 E C 2.110 178.745 176.600 0.059 0.000 0.985 322 E CA 1.581 58.031 56.400 0.082 0.000 0.801 322 E CB -0.489 29.270 29.700 0.099 0.000 0.750 322 E HN 0.494 nan 8.360 nan 0.000 0.452 323 A N 0.553 123.394 122.820 0.036 0.000 1.883 323 A HA -0.247 4.067 4.320 -0.010 0.000 0.217 323 A C 2.247 179.840 177.584 0.016 0.000 1.186 323 A CA 2.003 54.052 52.037 0.020 0.000 0.624 323 A CB -0.853 18.160 19.000 0.022 0.000 0.822 323 A HN 0.370 nan 8.150 nan 0.000 0.444 324 E N -0.871 119.320 120.200 -0.015 0.000 2.106 324 E HA -0.167 4.177 4.350 -0.010 0.000 0.192 324 E C 1.972 178.703 176.600 0.218 0.000 0.984 324 E CA 1.234 57.675 56.400 0.068 0.000 0.806 324 E CB -0.493 29.166 29.700 -0.067 0.000 0.750 324 E HN 0.579 nan 8.360 nan 0.000 0.458 325 C N 0.089 119.494 119.300 0.176 0.000 2.446 325 C HA -0.046 4.408 4.460 -0.010 0.000 0.277 325 C C 2.744 177.851 174.990 0.195 0.000 1.275 325 C CA 1.590 60.781 59.018 0.288 0.000 1.727 325 C CB -1.165 26.711 27.740 0.226 0.000 2.010 325 C HN 0.621 nan 8.230 nan 0.000 0.486 326 S N -0.422 115.328 115.700 0.083 0.000 2.496 326 S HA -0.042 4.422 4.470 -0.010 0.000 0.224 326 S C 1.817 176.395 174.600 -0.037 0.000 0.996 326 S CA 0.820 59.022 58.200 0.004 0.000 0.927 326 S CB -0.521 62.677 63.200 -0.004 0.000 0.774 326 S HN 0.753 nan 8.310 nan 0.000 0.524 327 K N 0.297 120.676 120.400 -0.036 0.000 2.097 327 K HA -0.072 4.242 4.320 -0.010 0.000 0.206 327 K C 0.970 177.377 176.600 -0.321 0.000 1.049 327 K CA 1.446 57.616 56.287 -0.196 0.000 0.933 327 K CB -0.151 32.201 32.500 -0.246 0.000 0.717 327 K HN 0.525 nan 8.250 nan 0.000 0.442 328 Y N 0.072 120.380 120.300 0.012 0.000 2.444 328 Y HA 0.132 4.676 4.550 -0.010 0.000 0.252 328 Y C 0.925 176.742 175.900 -0.138 0.000 1.091 328 Y CA -0.209 57.898 58.100 0.012 0.000 1.276 328 Y CB 0.452 39.012 38.460 0.166 0.000 1.170 328 Y HN -0.018 nan 8.280 nan 0.000 0.517 329 S N 1.016 116.586 115.700 -0.217 0.000 2.572 329 S HA 0.257 4.721 4.470 -0.010 0.000 0.267 329 S C -0.593 173.820 174.600 -0.312 0.000 1.361 329 S CA -0.123 57.640 58.200 -0.729 0.000 1.009 329 S CB 0.285 63.138 63.200 -0.579 0.000 0.888 329 S HN 0.377 nan 8.310 nan 0.000 0.553 330 Y N -3.228 116.765 120.300 -0.511 0.000 2.853 330 Y HA 0.664 5.208 4.550 -0.010 0.000 0.326 330 Y C 0.431 176.188 175.900 -0.239 0.000 1.384 330 Y CA -1.080 56.841 58.100 -0.299 0.000 1.077 330 Y CB 0.022 38.329 38.460 -0.255 0.000 1.395 330 Y HN 1.158 nan 8.280 nan 0.000 0.451 331 K N -0.419 119.974 120.400 -0.012 0.000 3.088 331 K HA 0.082 4.396 4.320 -0.010 0.000 0.273 331 K C 1.322 177.840 176.600 -0.137 0.000 1.111 331 K CA 1.831 58.079 56.287 -0.066 0.000 0.803 331 K CB -2.844 29.608 32.500 -0.081 0.000 1.226 331 K HN 2.806 nan 8.250 nan 0.000 0.485 332 G N -1.766 106.954 108.800 -0.133 0.000 2.249 332 G HA2 -0.007 3.947 3.960 -0.010 0.000 0.273 332 G HA3 -0.007 3.947 3.960 -0.010 0.000 0.273 332 G C 0.111 174.920 174.900 -0.153 0.000 1.036 332 G CA 0.183 45.210 45.100 -0.121 0.000 0.824 332 G HN 1.537 nan 8.290 nan 0.000 0.504 333 L N 0.470 121.548 121.223 -0.242 0.000 2.360 333 L HA 0.468 4.802 4.340 -0.010 0.000 0.276 333 L C 0.596 177.368 176.870 -0.164 0.000 1.121 333 L CA -0.049 54.644 54.840 -0.245 0.000 0.845 333 L CB 1.051 42.853 42.059 -0.429 0.000 1.143 333 L HN 0.153 nan 8.230 nan 0.000 0.452 334 K N 3.166 123.508 120.400 -0.097 0.000 2.265 334 K HA 0.487 4.801 4.320 -0.010 0.000 0.267 334 K C -0.828 175.758 176.600 -0.025 0.000 0.994 334 K CA -0.228 56.024 56.287 -0.058 0.000 0.860 334 K CB 1.317 33.789 32.500 -0.048 0.000 1.099 334 K HN 0.758 nan 8.250 nan 0.000 0.448 335 S N 4.060 119.754 115.700 -0.010 0.000 2.536 335 S HA 0.740 5.204 4.470 -0.010 0.000 0.298 335 S C -0.068 174.539 174.600 0.012 0.000 1.083 335 S CA -0.931 57.280 58.200 0.019 0.000 0.995 335 S CB 1.149 64.380 63.200 0.053 0.000 1.058 335 S HN 0.562 nan 8.310 nan 0.000 0.488 336 I N -1.244 119.334 120.570 0.013 0.000 2.730 336 I HA 0.712 4.876 4.170 -0.010 0.000 0.298 336 I C -0.994 175.128 176.117 0.009 0.000 1.089 336 I CA -0.981 60.318 61.300 -0.000 0.000 1.041 336 I CB 1.706 39.692 38.000 -0.023 0.000 1.235 336 I HN 0.694 nan 8.210 nan 0.000 0.423 337 C N 6.945 126.247 119.300 0.003 0.000 2.264 337 C HA 0.635 5.089 4.460 -0.010 0.000 0.324 337 C C -0.131 174.795 174.990 -0.106 0.000 1.267 337 C CA -0.354 58.684 59.018 0.033 0.000 1.618 337 C CB -0.232 27.588 27.740 0.133 0.000 2.278 337 C HN 0.564 nan 8.230 nan 0.000 0.499 338 I N 7.859 128.380 120.570 -0.081 0.000 2.362 338 I HA 0.457 4.621 4.170 -0.010 0.000 0.289 338 I C -0.298 175.763 176.117 -0.094 0.000 0.994 338 I CA -0.156 61.035 61.300 -0.182 0.000 1.158 338 I CB 0.625 38.568 38.000 -0.095 0.000 1.315 338 I HN 0.744 nan 8.210 nan 0.000 0.451 355 V N 2.725 122.629 119.914 -0.017 0.000 2.572 355 V HA 0.240 4.354 4.120 -0.010 0.000 0.291 355 V C 0.588 176.677 176.094 -0.009 0.000 1.039 355 V CA 0.438 62.730 62.300 -0.014 0.000 1.055 355 V CB 1.517 33.334 31.823 -0.010 0.000 0.969 355 V HN 0.281 nan 8.190 nan 0.000 0.482 356 D N 3.237 123.631 120.400 -0.009 0.000 2.338 356 D HA 0.226 4.860 4.640 -0.010 0.000 0.208 356 D C 0.300 176.615 176.300 0.025 0.000 0.997 356 D CA 0.943 54.943 54.000 0.001 0.000 0.880 356 D CB 0.948 41.737 40.800 -0.018 0.000 0.980 356 D HN 0.431 nan 8.370 nan 0.000 0.509 357 I N 1.544 122.132 120.570 0.030 0.000 2.499 357 I HA 0.302 4.466 4.170 -0.010 0.000 0.288 357 I C -0.620 175.521 176.117 0.040 0.000 1.048 357 I CA -0.533 60.799 61.300 0.054 0.000 1.062 357 I CB 2.792 40.849 38.000 0.095 0.000 1.238 357 I HN -0.327 nan 8.210 nan 0.000 0.426 358 I N 6.895 127.485 120.570 0.035 0.000 2.378 358 I HA 0.452 4.616 4.170 -0.010 0.000 0.291 358 I C -0.532 175.601 176.117 0.027 0.000 0.992 358 I CA -0.543 60.769 61.300 0.020 0.000 1.154 358 I CB 1.643 39.642 38.000 -0.001 0.000 1.315 358 I HN 0.386 nan 8.210 nan 0.000 0.448 359 I N 6.251 126.843 120.570 0.037 0.000 2.355 359 I HA 0.662 4.826 4.170 -0.010 0.000 0.288 359 I C -0.026 176.116 176.117 0.042 0.000 0.999 359 I CA -0.225 61.106 61.300 0.051 0.000 1.163 359 I CB 1.547 39.602 38.000 0.091 0.000 1.316 359 I HN 0.607 nan 8.210 nan 0.000 0.454 360 A N 3.826 126.656 122.820 0.015 0.000 2.515 360 A HA 0.779 5.093 4.320 -0.010 0.000 0.298 360 A C -0.179 177.383 177.584 -0.037 0.000 1.059 360 A CA -0.640 51.394 52.037 -0.005 0.000 0.698 360 A CB 1.545 20.521 19.000 -0.040 0.000 1.289 360 A HN 0.657 nan 8.150 nan 0.000 0.404 361 T N -0.261 114.272 114.554 -0.035 0.000 2.882 361 T HA 0.535 4.879 4.350 -0.010 0.000 0.287 361 T C -2.007 172.538 174.700 -0.258 0.000 1.014 361 T CA -1.295 60.716 62.100 -0.148 0.000 1.049 361 T CB 0.991 69.810 68.868 -0.082 0.000 1.001 361 T HN 0.267 nan 8.240 nan 0.000 0.525 362 P HA 0.126 nan 4.420 nan 0.000 0.219 362 P C 1.844 178.972 177.300 -0.286 0.000 1.154 362 P CA 0.747 63.590 63.100 -0.428 0.000 0.826 362 P CB -0.352 30.989 31.700 -0.599 0.000 0.795 363 G N 0.473 109.093 108.800 -0.300 0.000 2.433 363 G HA2 -0.277 3.677 3.960 -0.010 0.000 0.216 363 G HA3 -0.277 3.677 3.960 -0.010 0.000 0.216 363 G C 1.919 176.797 174.900 -0.036 0.000 1.186 363 G CA 0.757 45.825 45.100 -0.053 0.000 0.779 363 G HN 0.143 nan 8.290 nan 0.000 0.543 364 R N 0.058 120.532 120.500 -0.045 0.000 2.073 364 R HA 0.070 4.404 4.340 -0.010 0.000 0.234 364 R C 2.447 178.720 176.300 -0.045 0.000 1.134 364 R CA 1.140 57.223 56.100 -0.029 0.000 0.952 364 R CB -1.054 29.237 30.300 -0.015 0.000 0.850 364 R HN 0.346 nan 8.270 nan 0.000 0.433 365 L N 1.005 122.187 121.223 -0.067 0.000 2.083 365 L HA -0.101 4.233 4.340 -0.010 0.000 0.209 365 L C 1.997 178.837 176.870 -0.051 0.000 1.083 365 L CA 1.897 56.700 54.840 -0.063 0.000 0.752 365 L CB -0.680 41.333 42.059 -0.076 0.000 0.899 365 L HN 0.379 nan 8.230 nan 0.000 0.433 366 N N -0.804 117.864 118.700 -0.052 0.000 2.223 366 N HA -0.199 4.535 4.740 -0.010 0.000 0.185 366 N C 1.176 176.674 175.510 -0.020 0.000 1.016 366 N CA 1.394 54.423 53.050 -0.034 0.000 0.863 366 N CB 0.041 38.512 38.487 -0.027 0.000 0.983 366 N HN 0.430 nan 8.380 nan 0.000 0.429 367 D N 1.251 121.641 120.400 -0.017 0.000 2.084 367 D HA -0.118 4.517 4.640 -0.010 0.000 0.196 367 D C 2.212 178.503 176.300 -0.014 0.000 0.985 367 D CA 0.620 54.614 54.000 -0.010 0.000 0.826 367 D CB -0.484 40.313 40.800 -0.005 0.000 0.978 367 D HN 0.292 nan 8.370 nan 0.000 0.456 368 L N 0.570 121.780 121.223 -0.022 0.000 2.013 368 L HA -0.269 4.065 4.340 -0.010 0.000 0.212 368 L C 2.647 179.505 176.870 -0.020 0.000 1.073 368 L CA 1.379 56.205 54.840 -0.023 0.000 0.753 368 L CB -0.657 41.383 42.059 -0.031 0.000 0.890 368 L HN 0.074 nan 8.230 nan 0.000 0.432 369 Q N 0.499 120.286 119.800 -0.021 0.000 2.096 369 Q HA -0.238 4.096 4.340 -0.010 0.000 0.204 369 Q C 2.098 178.091 176.000 -0.012 0.000 0.982 369 Q CA 1.967 57.759 55.803 -0.018 0.000 0.850 369 Q CB -0.358 28.368 28.738 -0.021 0.000 0.901 369 Q HN 0.425 nan 8.270 nan 0.000 0.422 370 M N -0.096 119.498 119.600 -0.010 0.000 2.296 370 M HA -0.050 4.424 4.480 -0.010 0.000 0.265 370 M C 0.966 177.263 176.300 -0.005 0.000 1.064 370 M CA 0.904 56.200 55.300 -0.005 0.000 1.109 370 M CB 0.012 32.610 32.600 -0.003 0.000 1.396 370 M HN 0.228 nan 8.290 nan 0.000 0.430 371 N N 0.674 119.370 118.700 -0.007 0.000 2.461 371 N HA -0.018 4.716 4.740 -0.010 0.000 0.188 371 N C -0.262 175.244 175.510 -0.007 0.000 1.134 371 N CA 0.355 53.401 53.050 -0.007 0.000 0.878 371 N CB -0.193 38.289 38.487 -0.008 0.000 0.972 371 N HN 0.251 nan 8.380 nan 0.000 0.456 372 N N -0.363 118.332 118.700 -0.008 0.000 2.708 372 N HA -0.163 4.571 4.740 -0.010 0.000 0.249 372 N C 0.414 175.918 175.510 -0.010 0.000 1.097 372 N CA 0.725 53.770 53.050 -0.008 0.000 0.710 372 N CB -1.655 36.828 38.487 -0.006 0.000 1.032 372 N HN 0.118 nan 8.380 nan 0.000 0.551 373 S N -1.019 114.674 115.700 -0.013 0.000 2.428 373 S HA 0.046 4.510 4.470 -0.010 0.000 0.230 373 S C 0.959 175.548 174.600 -0.018 0.000 1.014 373 S CA 0.687 58.877 58.200 -0.016 0.000 0.957 373 S CB 0.731 63.920 63.200 -0.020 0.000 0.784 373 S HN 0.365 nan 8.310 nan 0.000 0.499 374 V N 2.053 121.957 119.914 -0.017 0.000 2.789 374 V HA 0.473 4.587 4.120 -0.010 0.000 0.311 374 V C -1.457 174.629 176.094 -0.013 0.000 1.073 374 V CA -1.156 61.134 62.300 -0.017 0.000 0.921 374 V CB 2.074 33.884 31.823 -0.022 0.000 1.009 374 V HN 0.199 nan 8.190 nan 0.000 0.426 375 N N 5.432 124.126 118.700 -0.010 0.000 2.437 375 N HA 0.366 5.101 4.740 -0.010 0.000 0.259 375 N C 0.120 175.628 175.510 -0.004 0.000 0.983 375 N CA -0.339 52.708 53.050 -0.006 0.000 0.937 375 N CB 1.537 40.022 38.487 -0.003 0.000 1.122 375 N HN 0.756 nan 8.380 nan 0.000 0.499 376 L N 3.021 124.241 121.223 -0.005 0.000 2.628 376 L HA 0.251 4.585 4.340 -0.010 0.000 0.229 376 L C 1.653 178.524 176.870 0.003 0.000 1.137 376 L CA -0.173 54.664 54.840 -0.005 0.000 0.909 376 L CB 0.100 42.150 42.059 -0.015 0.000 1.137 376 L HN 0.254 nan 8.230 nan 0.000 0.470 377 R N -0.511 119.992 120.500 0.006 0.000 2.313 377 R HA 0.117 4.451 4.340 -0.010 0.000 0.199 377 R C 1.446 177.757 176.300 0.018 0.000 0.958 377 R CA 0.273 56.380 56.100 0.011 0.000 1.047 377 R CB -0.140 30.166 30.300 0.009 0.000 0.955 377 R HN 0.103 nan 8.270 nan 0.000 0.481 378 S N 0.102 115.814 115.700 0.021 0.000 2.539 378 S HA 0.262 4.726 4.470 -0.010 0.000 0.221 378 S C 0.564 175.193 174.600 0.048 0.000 0.987 378 S CA -0.386 57.833 58.200 0.032 0.000 0.929 378 S CB 0.439 63.655 63.200 0.027 0.000 0.832 378 S HN 0.019 nan 8.310 nan 0.000 0.492 379 I N 3.770 124.363 120.570 0.039 0.000 2.578 379 I HA 0.044 4.208 4.170 -0.010 0.000 0.286 379 I C 1.504 177.661 176.117 0.066 0.000 1.126 379 I CA 0.686 62.014 61.300 0.047 0.000 1.380 379 I CB 0.197 38.205 38.000 0.014 0.000 1.408 379 I HN 0.224 nan 8.210 nan 0.000 0.532 380 T N 2.846 117.475 114.554 0.124 0.000 3.044 380 T HA 0.105 4.449 4.350 -0.010 0.000 0.260 380 T C -0.038 174.708 174.700 0.076 0.000 1.019 380 T CA -0.075 62.123 62.100 0.164 0.000 0.921 380 T CB -0.089 68.972 68.868 0.323 0.000 1.053 380 T HN 0.372 nan 8.240 nan 0.000 0.533 381 Y N 1.228 121.436 120.300 -0.153 0.000 2.327 381 Y HA 0.647 5.192 4.550 -0.008 0.000 0.325 381 Y C -1.660 174.139 175.900 -0.170 0.000 0.999 381 Y CA -1.901 56.015 58.100 -0.307 0.000 1.195 381 Y CB 1.462 39.615 38.460 -0.512 0.000 1.132 381 Y HN 0.190 nan 8.280 nan 0.000 0.455 382 L N 7.196 128.167 121.223 -0.421 0.000 2.333 382 L HA 0.813 5.147 4.340 -0.010 0.000 0.280 382 L C -1.760 174.858 176.870 -0.420 0.000 1.004 382 L CA -0.708 53.950 54.840 -0.303 0.000 0.820 382 L CB 1.688 43.617 42.059 -0.218 0.000 1.247 382 L HN 0.411 nan 8.230 nan 0.000 0.416 383 V N 6.554 126.265 119.914 -0.339 0.000 2.448 383 V HA 0.483 4.598 4.120 -0.010 0.000 0.295 383 V C -0.098 175.796 176.094 -0.333 0.000 1.025 383 V CA -0.402 61.639 62.300 -0.432 0.000 0.859 383 V CB 1.657 33.069 31.823 -0.684 0.000 0.988 383 V HN 0.609 nan 8.190 nan 0.000 0.431 384 I N 3.745 124.145 120.570 -0.285 0.000 2.330 384 I HA 0.352 4.516 4.170 -0.010 0.000 0.286 384 I C -0.459 175.554 176.117 -0.174 0.000 1.025 384 I CA -0.229 60.954 61.300 -0.195 0.000 1.197 384 I CB 1.221 39.136 38.000 -0.141 0.000 1.358 384 I HN 0.495 nan 8.210 nan 0.000 0.467 385 D N 7.201 127.507 120.400 -0.156 0.000 2.280 385 D HA 0.165 4.800 4.640 -0.010 0.000 0.243 385 D C -0.000 176.307 176.300 0.013 0.000 1.129 385 D CA 0.180 54.139 54.000 -0.068 0.000 0.848 385 D CB 0.738 41.527 40.800 -0.019 0.000 1.107 385 D HN 0.542 nan 8.370 nan 0.000 0.471 386 E N 1.709 121.934 120.200 0.043 0.000 2.264 386 E HA -0.228 4.116 4.350 -0.010 0.000 0.223 386 E C 0.559 177.199 176.600 0.066 0.000 1.220 386 E CA 0.407 56.845 56.400 0.063 0.000 0.692 386 E CB -1.363 28.381 29.700 0.073 0.000 1.203 386 E HN 0.521 nan 8.360 nan 0.000 0.384 387 A N 1.468 124.326 122.820 0.064 0.000 1.940 387 A HA -0.300 4.014 4.320 -0.010 0.000 0.219 387 A C 1.839 179.470 177.584 0.078 0.000 1.176 387 A CA 2.307 54.386 52.037 0.070 0.000 0.631 387 A CB -0.375 18.677 19.000 0.086 0.000 0.814 387 A HN 0.616 nan 8.150 nan 0.000 0.446 388 D N 0.095 120.545 120.400 0.083 0.000 2.127 388 D HA -0.279 4.356 4.640 -0.010 0.000 0.190 388 D C 1.785 178.119 176.300 0.057 0.000 1.000 388 D CA 2.006 56.048 54.000 0.070 0.000 0.839 388 D CB -0.609 40.238 40.800 0.078 0.000 0.955 388 D HN 0.531 nan 8.370 nan 0.000 0.446 389 K N -0.718 119.720 120.400 0.065 0.000 2.097 389 K HA -0.059 4.255 4.320 -0.010 0.000 0.205 389 K C 2.262 178.917 176.600 0.091 0.000 1.050 389 K CA 0.815 57.140 56.287 0.063 0.000 0.938 389 K CB -0.033 32.509 32.500 0.070 0.000 0.718 389 K HN 0.066 nan 8.250 nan 0.000 0.442 390 M N 0.655 120.336 119.600 0.136 0.000 2.073 390 M HA -0.223 4.251 4.480 -0.010 0.000 0.258 390 M C 2.127 178.512 176.300 0.142 0.000 1.070 390 M CA 1.432 56.868 55.300 0.226 0.000 1.103 390 M CB -0.883 31.815 32.600 0.163 0.000 1.321 390 M HN 0.153 nan 8.290 nan 0.000 0.405 391 L N 0.528 121.796 121.223 0.076 0.000 2.056 391 L HA -0.187 4.147 4.340 -0.010 0.000 0.207 391 L C 2.123 178.983 176.870 -0.016 0.000 1.078 391 L CA 1.804 56.663 54.840 0.032 0.000 0.749 391 L CB -1.406 40.669 42.059 0.026 0.000 0.901 391 L HN 0.259 nan 8.230 nan 0.000 0.433 392 D N -0.768 119.622 120.400 -0.017 0.000 2.123 392 D HA -0.209 4.425 4.640 -0.010 0.000 0.196 392 D C 2.110 178.346 176.300 -0.108 0.000 0.992 392 D CA 1.328 55.301 54.000 -0.044 0.000 0.833 392 D CB -0.128 40.658 40.800 -0.023 0.000 0.954 392 D HN 0.317 nan 8.370 nan 0.000 0.455 393 M N -0.177 119.322 119.600 -0.168 0.000 2.628 393 M HA 0.023 4.498 4.480 -0.010 0.000 0.232 393 M C -0.416 175.553 176.300 -0.552 0.000 1.128 393 M CA 0.280 55.350 55.300 -0.384 0.000 1.040 393 M CB -0.011 32.291 32.600 -0.496 0.000 1.608 393 M HN -0.105 nan 8.290 nan 0.000 0.507 394 E N -0.668 119.362 120.200 -0.284 0.000 2.271 394 E HA -0.233 4.111 4.350 -0.010 0.000 0.223 394 E C -0.139 176.368 176.600 -0.156 0.000 1.223 394 E CA -0.038 56.252 56.400 -0.184 0.000 0.704 394 E CB -1.274 28.335 29.700 -0.152 0.000 1.194 394 E HN 0.405 nan 8.360 nan 0.000 0.375 395 F N -0.515 119.435 119.950 0.001 0.000 2.695 395 F HA 0.153 4.673 4.527 -0.012 0.000 0.303 395 F C 2.089 177.885 175.800 -0.007 0.000 1.091 395 F CA 0.384 58.382 58.000 -0.003 0.000 1.300 395 F CB 0.164 39.161 39.000 -0.005 0.000 1.071 395 F HN 0.131 nan 8.300 nan 0.000 0.578 396 E N 0.969 121.266 120.200 0.161 0.000 2.070 396 E HA -0.225 4.120 4.350 -0.010 0.000 0.197 396 E C -0.659 175.993 176.600 0.087 0.000 1.004 396 E CA 1.731 58.192 56.400 0.102 0.000 0.805 396 E CB -0.711 29.034 29.700 0.074 0.000 0.744 396 E HN 0.183 nan 8.360 nan 0.000 0.451 397 P HA -0.153 nan 4.420 nan 0.000 0.215 397 P C 0.927 178.264 177.300 0.061 0.000 1.153 397 P CA 1.410 64.551 63.100 0.067 0.000 0.853 397 P CB 0.047 31.783 31.700 0.060 0.000 0.788 398 Q N -0.790 119.060 119.800 0.082 0.000 2.084 398 Q HA -0.108 4.226 4.340 -0.010 0.000 0.202 398 Q C 2.172 178.164 176.000 -0.013 0.000 0.978 398 Q CA 1.318 57.145 55.803 0.039 0.000 0.844 398 Q CB -1.064 27.702 28.738 0.048 0.000 0.898 398 Q HN 0.263 nan 8.270 nan 0.000 0.426 399 I N -0.007 120.558 120.570 -0.008 0.000 2.179 399 I HA -0.307 3.857 4.170 -0.010 0.000 0.242 399 I C 2.533 178.582 176.117 -0.113 0.000 1.088 399 I CA 1.173 62.425 61.300 -0.080 0.000 1.357 399 I CB -0.256 37.704 38.000 -0.067 0.000 1.051 399 I HN 0.164 nan 8.210 nan 0.000 0.409 400 R N 1.324 121.807 120.500 -0.027 0.000 2.083 400 R HA -0.218 4.116 4.340 -0.010 0.000 0.237 400 R C 2.274 178.584 176.300 0.017 0.000 1.137 400 R CA 1.727 57.849 56.100 0.037 0.000 0.951 400 R CB -0.069 30.296 30.300 0.107 0.000 0.851 400 R HN 0.305 nan 8.270 nan 0.000 0.434 401 K N 0.028 120.431 120.400 0.006 0.000 2.057 401 K HA -0.108 4.206 4.320 -0.010 0.000 0.206 401 K C 2.150 178.736 176.600 -0.023 0.000 1.050 401 K CA 1.582 57.870 56.287 0.002 0.000 0.935 401 K CB -0.141 32.362 32.500 0.004 0.000 0.715 401 K HN 0.238 nan 8.250 nan 0.000 0.439 402 I N 1.344 121.882 120.570 -0.054 0.000 2.226 402 I HA -0.268 3.896 4.170 -0.010 0.000 0.245 402 I C 2.059 178.124 176.117 -0.087 0.000 1.100 402 I CA 1.150 62.407 61.300 -0.073 0.000 1.374 402 I CB -0.231 37.710 38.000 -0.098 0.000 1.057 402 I HN 0.121 nan 8.210 nan 0.000 0.413 403 L N -0.186 120.955 121.223 -0.137 0.000 2.362 403 L HA -0.175 4.159 4.340 -0.010 0.000 0.219 403 L C 2.392 179.252 176.870 -0.017 0.000 1.134 403 L CA 0.583 55.331 54.840 -0.153 0.000 0.807 403 L CB -0.387 41.412 42.059 -0.434 0.000 0.927 403 L HN 0.300 nan 8.230 nan 0.000 0.447 404 L N -0.153 121.076 121.223 0.010 0.000 2.131 404 L HA -0.113 4.221 4.340 -0.010 0.000 0.206 404 L C 2.022 178.903 176.870 0.019 0.000 1.087 404 L CA 1.645 56.510 54.840 0.041 0.000 0.767 404 L CB -0.398 41.687 42.059 0.043 0.000 0.917 404 L HN 0.203 nan 8.230 nan 0.000 0.441 405 D N -1.161 119.239 120.400 -0.000 0.000 2.234 405 D HA -0.008 4.626 4.640 -0.010 0.000 0.205 405 D C 0.891 177.188 176.300 -0.005 0.000 0.962 405 D CA 0.300 54.298 54.000 -0.003 0.000 0.855 405 D CB -0.055 40.738 40.800 -0.011 0.000 0.951 405 D HN 0.091 nan 8.370 nan 0.000 0.500 406 V N 1.535 121.441 119.914 -0.013 0.000 2.811 406 V HA -0.020 4.095 4.120 -0.010 0.000 0.302 406 V C 0.972 177.069 176.094 0.004 0.000 1.063 406 V CA -0.570 61.722 62.300 -0.013 0.000 1.088 406 V CB 1.035 32.837 31.823 -0.036 0.000 0.982 406 V HN 0.048 nan 8.190 nan 0.000 0.485 407 R N 6.632 127.139 120.500 0.011 0.000 2.502 407 R HA 0.037 4.372 4.340 -0.010 0.000 0.292 407 R C -1.396 174.919 176.300 0.025 0.000 0.998 407 R CA -0.780 55.332 56.100 0.021 0.000 1.056 407 R CB 0.607 30.924 30.300 0.029 0.000 0.939 407 R HN 0.508 nan 8.270 nan 0.000 0.411 408 P HA -0.154 nan 4.420 nan 0.000 0.215 408 P C -0.449 176.872 177.300 0.036 0.000 1.153 408 P CA 1.278 64.398 63.100 0.035 0.000 0.853 408 P CB -0.127 31.592 31.700 0.032 0.000 0.788 409 D N 1.627 122.049 120.400 0.038 0.000 2.411 409 D HA 0.184 4.818 4.640 -0.010 0.000 0.225 409 D C 0.173 176.506 176.300 0.055 0.000 1.156 409 D CA -0.386 53.641 54.000 0.044 0.000 0.874 409 D CB 0.434 41.262 40.800 0.047 0.000 1.034 409 D HN 0.311 nan 8.370 nan 0.000 0.502 410 R N 0.837 121.363 120.500 0.042 0.000 2.680 410 R HA 0.402 4.736 4.340 -0.010 0.000 0.269 410 R C -0.907 175.386 176.300 -0.012 0.000 1.026 410 R CA -1.038 55.077 56.100 0.025 0.000 0.889 410 R CB 1.494 31.788 30.300 -0.010 0.000 1.241 410 R HN 0.226 nan 8.270 nan 0.000 0.463 411 Q N 1.300 121.066 119.800 -0.057 0.000 2.261 411 Q HA 0.328 4.662 4.340 -0.010 0.000 0.252 411 Q C -0.988 174.828 176.000 -0.307 0.000 0.915 411 Q CA -0.143 55.578 55.803 -0.136 0.000 0.915 411 Q CB 1.585 30.262 28.738 -0.102 0.000 1.204 411 Q HN 0.681 nan 8.270 nan 0.000 0.421 412 T N 2.650 117.053 114.554 -0.251 0.000 2.848 412 T HA 0.494 4.838 4.350 -0.010 0.000 0.285 412 T C -1.010 173.531 174.700 -0.265 0.000 0.995 412 T CA -0.563 61.367 62.100 -0.284 0.000 0.970 412 T CB 1.437 70.217 68.868 -0.148 0.000 0.976 412 T HN 0.366 nan 8.240 nan 0.000 0.441 413 V N 3.915 123.627 119.914 -0.337 0.000 2.555 413 V HA 0.642 4.756 4.120 -0.010 0.000 0.302 413 V C -0.317 175.656 176.094 -0.202 0.000 1.038 413 V CA -0.847 61.319 62.300 -0.223 0.000 0.887 413 V CB 1.915 33.627 31.823 -0.186 0.000 0.991 413 V HN 0.882 nan 8.190 nan 0.000 0.434 414 M N 4.065 123.592 119.600 -0.123 0.000 2.393 414 M HA 0.641 5.115 4.480 -0.010 0.000 0.299 414 M C -0.462 175.804 176.300 -0.057 0.000 1.103 414 M CA -0.222 55.024 55.300 -0.089 0.000 0.910 414 M CB 2.354 34.941 32.600 -0.023 0.000 1.659 414 M HN 0.921 nan 8.290 nan 0.000 0.445 415 T N 0.312 114.847 114.554 -0.032 0.000 2.924 415 T HA 0.824 5.168 4.350 -0.010 0.000 0.291 415 T C -0.801 173.922 174.700 0.039 0.000 1.045 415 T CA -0.674 61.431 62.100 0.008 0.000 1.015 415 T CB 1.924 70.832 68.868 0.067 0.000 1.103 415 T HN 0.652 nan 8.240 nan 0.000 0.496 416 S N -0.755 114.974 115.700 0.048 0.000 2.543 416 S HA 0.620 5.084 4.470 -0.010 0.000 0.274 416 S C 0.836 175.486 174.600 0.083 0.000 1.149 416 S CA -0.085 58.169 58.200 0.090 0.000 0.866 416 S CB 1.138 64.437 63.200 0.165 0.000 1.111 416 S HN 1.233 nan 8.310 nan 0.000 0.457 417 A N 2.026 124.899 122.820 0.088 0.000 1.968 417 A HA 0.292 4.606 4.320 -0.010 0.000 0.217 417 A C 1.110 178.759 177.584 0.108 0.000 1.169 417 A CA 1.788 53.872 52.037 0.079 0.000 0.638 417 A CB -0.653 18.386 19.000 0.066 0.000 0.812 417 A HN 1.170 nan 8.150 nan 0.000 0.446 418 T N -6.555 108.085 114.554 0.143 0.000 2.864 418 T HA 0.470 4.815 4.350 -0.010 0.000 0.289 418 T C -0.723 174.169 174.700 0.319 0.000 1.082 418 T CA -0.632 61.585 62.100 0.195 0.000 1.009 418 T CB 1.360 70.310 68.868 0.137 0.000 1.234 418 T HN 0.420 nan 8.240 nan 0.000 0.526 419 W N 3.092 124.443 121.300 0.085 0.000 1.759 419 W HA 0.318 4.975 4.660 -0.005 0.000 0.291 419 W C -2.562 173.999 176.519 0.071 0.000 0.855 419 W CA -2.041 55.359 57.345 0.091 0.000 2.167 419 W CB 0.790 30.358 29.460 0.181 0.000 2.351 419 W HN 0.623 nan 8.180 nan 0.000 0.423 420 P HA 0.110 nan 4.420 nan 0.000 0.277 420 P C 0.650 177.763 177.300 -0.312 0.000 1.276 420 P CA 0.300 63.322 63.100 -0.130 0.000 0.788 420 P CB 1.487 33.152 31.700 -0.058 0.000 1.114 421 D N -0.594 119.664 120.400 -0.236 0.000 2.183 421 D HA -0.095 4.539 4.640 -0.010 0.000 0.203 421 D C 1.748 177.911 176.300 -0.228 0.000 0.969 421 D CA 1.813 55.655 54.000 -0.264 0.000 0.842 421 D CB -0.405 40.298 40.800 -0.161 0.000 0.957 421 D HN 0.511 nan 8.370 nan 0.000 0.484 422 T N -0.683 113.779 114.554 -0.152 0.000 2.833 422 T HA -0.093 4.251 4.350 -0.010 0.000 0.269 422 T C 2.233 176.866 174.700 -0.111 0.000 1.054 422 T CA 0.673 62.712 62.100 -0.102 0.000 1.135 422 T CB -0.540 68.293 68.868 -0.057 0.000 0.869 422 T HN -0.047 nan 8.240 nan 0.000 0.466 423 V N 1.450 121.267 119.914 -0.162 0.000 2.407 423 V HA -0.025 4.089 4.120 -0.010 0.000 0.245 423 V C 2.923 178.833 176.094 -0.307 0.000 1.041 423 V CA 1.219 63.439 62.300 -0.132 0.000 1.040 423 V CB -0.572 31.244 31.823 -0.011 0.000 0.671 423 V HN 0.395 nan 8.190 nan 0.000 0.455 424 R N -0.166 119.893 120.500 -0.736 0.000 2.096 424 R HA -0.221 4.113 4.340 -0.010 0.000 0.240 424 R C 2.509 178.640 176.300 -0.282 0.000 1.139 424 R CA 2.039 57.630 56.100 -0.849 0.000 0.952 424 R CB -0.578 29.202 30.300 -0.866 0.000 0.854 424 R HN 0.489 nan 8.270 nan 0.000 0.436 425 Q N 0.606 120.286 119.800 -0.199 0.000 2.050 425 Q HA -0.122 4.212 4.340 -0.010 0.000 0.202 425 Q C 2.197 178.181 176.000 -0.027 0.000 0.980 425 Q CA 1.446 57.193 55.803 -0.093 0.000 0.840 425 Q CB -0.682 28.008 28.738 -0.080 0.000 0.898 425 Q HN 0.364 nan 8.270 nan 0.000 0.424 426 L N 0.656 121.888 121.223 0.014 0.000 2.013 426 L HA -0.195 4.139 4.340 -0.010 0.000 0.212 426 L C 2.304 179.286 176.870 0.186 0.000 1.073 426 L CA 2.450 57.367 54.840 0.129 0.000 0.753 426 L CB -0.957 41.173 42.059 0.118 0.000 0.890 426 L HN 0.319 nan 8.230 nan 0.000 0.432 427 A N -1.231 121.673 122.820 0.139 0.000 1.898 427 A HA -0.137 4.178 4.320 -0.010 0.000 0.216 427 A C 2.083 179.752 177.584 0.142 0.000 1.181 427 A CA 1.696 53.850 52.037 0.195 0.000 0.620 427 A CB -0.804 18.405 19.000 0.349 0.000 0.819 427 A HN 0.405 nan 8.150 nan 0.000 0.442 428 L N 0.716 121.988 121.223 0.082 0.000 2.275 428 L HA -0.079 4.256 4.340 -0.010 0.000 0.215 428 L C 2.375 179.224 176.870 -0.035 0.000 1.119 428 L CA 2.040 56.901 54.840 0.035 0.000 0.790 428 L CB -0.308 41.758 42.059 0.011 0.000 0.919 428 L HN 0.532 nan 8.230 nan 0.000 0.443 429 S N -3.566 112.075 115.700 -0.100 0.000 2.540 429 S HA 0.109 4.573 4.470 -0.010 0.000 0.218 429 S C 1.158 175.439 174.600 -0.532 0.000 0.977 429 S CA -0.167 57.850 58.200 -0.304 0.000 0.918 429 S CB -0.150 62.818 63.200 -0.387 0.000 0.806 429 S HN 0.334 nan 8.310 nan 0.000 0.496 430 Y N 0.987 121.289 120.300 0.003 0.000 2.423 430 Y HA 0.507 5.055 4.550 -0.004 0.000 0.257 430 Y C 0.414 176.306 175.900 -0.012 0.000 1.087 430 Y CA -0.707 57.389 58.100 -0.007 0.000 1.258 430 Y CB 0.549 39.000 38.460 -0.014 0.000 1.237 430 Y HN 0.148 nan 8.280 nan 0.000 0.517 431 L N 1.004 122.297 121.223 0.117 0.000 2.317 431 L HA 0.418 4.752 4.340 -0.010 0.000 0.281 431 L C -0.270 176.625 176.870 0.040 0.000 1.024 431 L CA -0.932 53.948 54.840 0.067 0.000 0.810 431 L CB 1.421 43.514 42.059 0.057 0.000 1.240 431 L HN -0.329 nan 8.230 nan 0.000 0.427 432 K N 0.789 121.206 120.400 0.027 0.000 2.227 432 K HA 0.127 4.441 4.320 -0.010 0.000 0.280 432 K C -0.468 176.145 176.600 0.020 0.000 1.041 432 K CA -0.707 55.593 56.287 0.022 0.000 0.905 432 K CB 0.731 33.244 32.500 0.021 0.000 1.068 432 K HN 0.726 nan 8.250 nan 0.000 0.470 433 D N 1.902 122.315 120.400 0.021 0.000 2.810 433 D HA -0.134 4.500 4.640 -0.010 0.000 0.224 433 D C -2.053 174.258 176.300 0.017 0.000 1.222 433 D CA 0.590 54.602 54.000 0.021 0.000 0.698 433 D CB -0.875 39.938 40.800 0.021 0.000 0.961 433 D HN 0.410 nan 8.370 nan 0.000 0.403 434 P HA 0.195 nan 4.420 nan 0.000 0.277 434 P C 0.269 177.561 177.300 -0.014 0.000 1.240 434 P CA -0.516 62.584 63.100 0.001 0.000 0.798 434 P CB 0.963 32.669 31.700 0.008 0.000 0.979 435 M N 1.664 121.242 119.600 -0.038 0.000 2.613 435 M HA 0.539 5.013 4.480 -0.010 0.000 0.301 435 M C 0.259 176.476 176.300 -0.138 0.000 1.205 435 M CA -0.859 54.403 55.300 -0.062 0.000 0.950 435 M CB 1.589 34.163 32.600 -0.044 0.000 1.585 435 M HN 0.296 nan 8.290 nan 0.000 0.490 436 I N 0.864 121.317 120.570 -0.194 0.000 2.619 436 I HA 0.524 4.688 4.170 -0.010 0.000 0.292 436 I C -1.651 174.245 176.117 -0.368 0.000 1.100 436 I CA -0.795 60.271 61.300 -0.390 0.000 1.043 436 I CB 1.777 39.419 38.000 -0.598 0.000 1.239 436 I HN 0.353 nan 8.210 nan 0.000 0.420 437 V N 7.464 127.124 119.914 -0.424 0.000 2.448 437 V HA 0.425 4.539 4.120 -0.010 0.000 0.295 437 V C -1.071 174.774 176.094 -0.415 0.000 1.025 437 V CA -0.526 61.593 62.300 -0.302 0.000 0.859 437 V CB 1.301 33.015 31.823 -0.183 0.000 0.988 437 V HN 0.515 nan 8.190 nan 0.000 0.431 438 Y N 2.612 122.828 120.300 -0.140 0.000 2.342 438 Y HA 0.561 5.104 4.550 -0.011 0.000 0.334 438 Y C 0.588 176.440 175.900 -0.081 0.000 1.067 438 Y CA -0.659 57.371 58.100 -0.117 0.000 1.128 438 Y CB 1.554 39.952 38.460 -0.103 0.000 1.200 438 Y HN 0.413 nan 8.280 nan 0.000 0.464 439 V N 0.000 119.963 119.914 0.082 0.000 2.409 439 V HA 0.000 4.114 4.120 -0.010 0.000 0.244 439 V CA 0.000 62.322 62.300 0.037 0.000 1.235 439 V CB 0.000 31.834 31.823 0.018 0.000 1.184 439 V HN 0.000 nan 8.190 nan 0.000 0.556