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 1mk7_1_D DATA FIRST_RESID 209 DATA SEQUENCE PVQLNLLYVQ ARDDILNGSH PVSFDKACEF AGYQCQIQFG PHNEQKHKPG DATA SEQUENCE FLELKDFLPK EYIKQKGERK IFMAHKNCGN MSEIEAKVRY VKLARSLKTY DATA SEQUENCE GVSFFLVKEK XXXXXKLVPR LLGITKECVM RVDEKTKEVI QEWSLTNIKR DATA SEQUENCE WAASPKSFTL DFGDYQDGYY SVQTTEGEQI AQLIAGYIDI IL 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 209 P HA 0.000 nan 4.420 nan 0.000 0.216 209 P C 0.000 177.296 177.300 -0.007 0.000 1.155 209 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 209 P CB 0.000 31.689 31.700 -0.019 0.000 0.726 210 V N 1.397 121.310 119.914 -0.002 0.000 2.392 210 V HA -0.247 3.872 4.120 -0.002 0.000 0.249 210 V C 2.490 178.588 176.094 0.008 0.000 1.059 210 V CA 2.498 64.799 62.300 0.002 0.000 1.051 210 V CB -0.774 31.050 31.823 0.002 0.000 0.658 210 V HN 0.313 nan 8.190 nan 0.000 0.455 211 Q N -0.623 119.181 119.800 0.008 0.000 2.096 211 Q HA -0.079 4.260 4.340 -0.002 0.000 0.197 211 Q C 2.262 178.274 176.000 0.020 0.000 0.964 211 Q CA 1.230 57.040 55.803 0.012 0.000 0.838 211 Q CB -0.302 28.442 28.738 0.010 0.000 0.906 211 Q HN 0.554 nan 8.270 nan 0.000 0.444 212 L N 1.466 122.698 121.223 0.015 0.000 2.042 212 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 212 L C 1.805 178.704 176.870 0.049 0.000 1.076 212 L CA 2.023 56.877 54.840 0.022 0.000 0.749 212 L CB -0.736 41.322 42.059 -0.002 0.000 0.893 212 L HN 0.145 nan 8.230 nan 0.000 0.432 213 N N -0.455 118.269 118.700 0.040 0.000 2.104 213 N HA -0.221 4.518 4.740 -0.002 0.000 0.190 213 N C 1.808 177.377 175.510 0.098 0.000 1.024 213 N CA 2.091 55.190 53.050 0.082 0.000 0.853 213 N CB -0.351 38.163 38.487 0.045 0.000 1.008 213 N HN 0.503 nan 8.380 nan 0.000 0.424 214 L N 0.030 121.283 121.223 0.049 0.000 1.989 214 L HA -0.209 4.130 4.340 -0.002 0.000 0.211 214 L C 2.309 179.195 176.870 0.027 0.000 1.071 214 L CA 1.094 55.949 54.840 0.025 0.000 0.749 214 L CB -0.682 41.386 42.059 0.016 0.000 0.890 214 L HN 0.256 nan 8.230 nan 0.000 0.431 215 L N -1.426 119.829 121.223 0.053 0.000 2.012 215 L HA -0.293 4.046 4.340 -0.002 0.000 0.210 215 L C 2.697 179.614 176.870 0.079 0.000 1.073 215 L CA 1.552 56.433 54.840 0.068 0.000 0.748 215 L CB -0.822 41.286 42.059 0.081 0.000 0.891 215 L HN 0.237 nan 8.230 nan 0.000 0.431 216 Y N 0.450 120.731 120.300 -0.031 0.000 2.097 216 Y HA -0.238 4.311 4.550 -0.002 0.000 0.282 216 Y C 2.410 178.223 175.900 -0.145 0.000 1.152 216 Y CA 1.679 59.723 58.100 -0.093 0.000 1.136 216 Y CB -0.606 37.770 38.460 -0.139 0.000 0.975 216 Y HN -0.162 nan 8.280 nan 0.000 0.498 217 V N 0.898 120.613 119.914 -0.333 0.000 2.332 217 V HA -0.333 3.786 4.120 -0.002 0.000 0.248 217 V C 2.554 178.467 176.094 -0.303 0.000 1.055 217 V CA 2.276 64.331 62.300 -0.409 0.000 1.038 217 V CB -0.743 30.985 31.823 -0.160 0.000 0.651 217 V HN 0.436 nan 8.190 nan 0.000 0.450 218 Q N -0.295 119.411 119.800 -0.157 0.000 2.020 218 Q HA -0.169 4.170 4.340 -0.002 0.000 0.202 218 Q C 2.412 178.369 176.000 -0.073 0.000 0.982 218 Q CA 2.240 57.990 55.803 -0.089 0.000 0.838 218 Q CB -0.661 28.061 28.738 -0.026 0.000 0.899 218 Q HN 0.637 nan 8.270 nan 0.000 0.423 219 A N 0.903 123.704 122.820 -0.031 0.000 1.902 219 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 219 A C 2.193 179.790 177.584 0.022 0.000 1.181 219 A CA 1.689 53.782 52.037 0.093 0.000 0.623 219 A CB -0.586 18.561 19.000 0.246 0.000 0.818 219 A HN 0.340 nan 8.150 nan 0.000 0.443 220 R N -0.380 119.969 120.500 -0.252 0.000 2.073 220 R HA -0.178 4.161 4.340 -0.002 0.000 0.234 220 R C 1.457 177.633 176.300 -0.207 0.000 1.134 220 R CA 1.933 57.824 56.100 -0.348 0.000 0.952 220 R CB -0.449 29.283 30.300 -0.946 0.000 0.850 220 R HN 0.423 nan 8.270 nan 0.000 0.433 221 D N 0.689 120.956 120.400 -0.221 0.000 2.149 221 D HA -0.154 4.485 4.640 -0.002 0.000 0.198 221 D C 1.438 177.686 176.300 -0.086 0.000 0.990 221 D CA 1.325 55.236 54.000 -0.147 0.000 0.839 221 D CB -0.366 40.352 40.800 -0.137 0.000 0.948 221 D HN 0.290 nan 8.370 nan 0.000 0.460 222 D N -0.181 120.186 120.400 -0.055 0.000 2.178 222 D HA -0.036 4.603 4.640 -0.002 0.000 0.202 222 D C 2.246 178.552 176.300 0.008 0.000 0.974 222 D CA 0.318 54.313 54.000 -0.008 0.000 0.841 222 D CB -0.086 40.729 40.800 0.025 0.000 0.953 222 D HN 0.290 nan 8.370 nan 0.000 0.478 223 I N 0.203 120.749 120.570 -0.040 0.000 2.233 223 I HA -0.173 3.996 4.170 -0.002 0.000 0.243 223 I C 2.328 178.410 176.117 -0.059 0.000 1.093 223 I CA 0.541 61.770 61.300 -0.118 0.000 1.380 223 I CB -0.099 37.706 38.000 -0.326 0.000 1.067 223 I HN -0.046 nan 8.210 nan 0.000 0.413 224 L N 1.309 122.500 121.223 -0.052 0.000 2.046 224 L HA -0.224 4.115 4.340 -0.002 0.000 0.208 224 L C 2.010 178.859 176.870 -0.036 0.000 1.077 224 L CA 1.810 56.630 54.840 -0.034 0.000 0.747 224 L CB -0.819 41.200 42.059 -0.068 0.000 0.896 224 L HN 0.492 nan 8.230 nan 0.000 0.432 225 N N -0.288 118.383 118.700 -0.047 0.000 2.398 225 N HA 0.028 4.767 4.740 -0.002 0.000 0.188 225 N C 1.181 176.666 175.510 -0.043 0.000 1.122 225 N CA 0.818 53.841 53.050 -0.046 0.000 0.866 225 N CB 0.379 38.836 38.487 -0.051 0.000 0.970 225 N HN 0.265 nan 8.380 nan 0.000 0.462 226 G N -1.175 107.603 108.800 -0.037 0.000 2.176 226 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.253 226 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.253 226 G C 1.140 176.034 174.900 -0.011 0.000 0.979 226 G CA 0.428 45.504 45.100 -0.039 0.000 0.641 226 G HN 0.343 nan 8.290 nan 0.000 0.530 227 S N -0.729 114.974 115.700 0.005 0.000 2.382 227 S HA -0.043 4.426 4.470 -0.002 0.000 0.228 227 S C 0.988 175.667 174.600 0.130 0.000 1.027 227 S CA 1.279 59.496 58.200 0.027 0.000 0.991 227 S CB -0.138 63.059 63.200 -0.005 0.000 0.823 227 S HN 0.808 nan 8.310 nan 0.000 0.469 228 H N 1.708 120.778 119.070 0.000 0.000 2.683 228 H HA 0.312 4.867 4.556 -0.002 0.000 0.270 228 H C -3.109 172.223 175.328 0.006 0.000 1.201 228 H CA -2.759 53.311 56.048 0.037 0.000 1.277 228 H CB 0.616 30.386 29.762 0.014 0.000 1.400 228 H HN 0.082 nan 8.280 nan 0.000 0.504 229 P HA -0.038 nan 4.420 nan 0.000 0.271 229 P C -0.788 176.460 177.300 -0.086 0.000 1.220 229 P CA -0.041 62.999 63.100 -0.100 0.000 0.768 229 P CB 1.163 32.675 31.700 -0.313 0.000 0.848 230 V N 0.108 120.014 119.914 -0.013 0.000 3.130 230 V HA 0.758 4.877 4.120 -0.002 0.000 0.310 230 V C -0.046 176.156 176.094 0.180 0.000 1.158 230 V CA -1.116 61.212 62.300 0.046 0.000 1.029 230 V CB 1.687 33.534 31.823 0.040 0.000 1.057 230 V HN 0.533 nan 8.190 nan 0.000 0.436 231 S N 1.121 116.886 115.700 0.108 0.000 2.600 231 S HA 0.316 4.785 4.470 -0.002 0.000 0.265 231 S C 0.726 175.278 174.600 -0.081 0.000 1.325 231 S CA 0.215 58.466 58.200 0.085 0.000 1.002 231 S CB 0.502 63.717 63.200 0.024 0.000 0.921 231 S HN 1.171 nan 8.310 nan 0.000 0.554 232 F N 1.611 121.277 119.950 -0.473 0.000 2.095 232 F HA -0.104 4.422 4.527 -0.002 0.000 0.298 232 F C 1.665 177.200 175.800 -0.442 0.000 1.104 232 F CA 2.122 59.581 58.000 -0.903 0.000 1.232 232 F CB -1.030 37.579 39.000 -0.652 0.000 0.987 232 F HN 0.669 nan 8.300 nan 0.000 0.475 233 D N 0.367 120.549 120.400 -0.363 0.000 2.106 233 D HA -0.179 4.460 4.640 -0.002 0.000 0.191 233 D C 2.312 178.396 176.300 -0.359 0.000 0.997 233 D CA 1.413 55.174 54.000 -0.399 0.000 0.834 233 D CB -0.230 40.440 40.800 -0.217 0.000 0.956 233 D HN 0.158 nan 8.370 nan 0.000 0.448 234 K N 0.449 120.702 120.400 -0.245 0.000 2.026 234 K HA -0.029 4.290 4.320 -0.002 0.000 0.208 234 K C 2.073 178.585 176.600 -0.148 0.000 1.048 234 K CA 1.013 57.152 56.287 -0.247 0.000 0.929 234 K CB -0.574 31.863 32.500 -0.105 0.000 0.713 234 K HN 0.105 nan 8.250 nan 0.000 0.439 235 A N 0.884 123.696 122.820 -0.014 0.000 1.940 235 A HA -0.206 4.113 4.320 -0.002 0.000 0.219 235 A C 2.623 180.218 177.584 0.017 0.000 1.176 235 A CA 1.820 53.942 52.037 0.142 0.000 0.631 235 A CB -0.946 18.128 19.000 0.123 0.000 0.814 235 A HN 0.397 nan 8.150 nan 0.000 0.446 236 C N -1.218 117.931 119.300 -0.253 0.000 2.450 236 C HA 0.009 4.468 4.460 -0.002 0.000 0.279 236 C C 2.601 177.450 174.990 -0.236 0.000 1.335 236 C CA 1.013 59.856 59.018 -0.292 0.000 1.749 236 C CB -0.995 26.421 27.740 -0.540 0.000 1.963 236 C HN 0.808 nan 8.230 nan 0.000 0.501 237 E N 0.068 120.081 120.200 -0.311 0.000 2.107 237 E HA -0.147 4.202 4.350 -0.002 0.000 0.191 237 E C 1.746 178.133 176.600 -0.355 0.000 0.982 237 E CA 1.157 57.309 56.400 -0.412 0.000 0.809 237 E CB -0.215 29.174 29.700 -0.518 0.000 0.756 237 E HN 0.680 nan 8.360 nan 0.000 0.459 238 F N 0.667 120.535 119.950 -0.137 0.000 2.134 238 F HA -0.115 4.411 4.527 -0.002 0.000 0.299 238 F C 2.446 178.397 175.800 0.251 0.000 1.097 238 F CA 0.845 58.827 58.000 -0.030 0.000 1.264 238 F CB -0.187 38.725 39.000 -0.147 0.000 1.001 238 F HN 0.142 nan 8.300 nan 0.000 0.479 239 A N 0.161 123.187 122.820 0.344 0.000 2.019 239 A HA -0.057 4.262 4.320 -0.002 0.000 0.219 239 A C 2.441 180.154 177.584 0.216 0.000 1.164 239 A CA 1.593 53.841 52.037 0.352 0.000 0.644 239 A CB -1.508 17.633 19.000 0.235 0.000 0.805 239 A HN 0.414 nan 8.150 nan 0.000 0.449 240 G N -1.719 107.112 108.800 0.051 0.000 2.408 240 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.217 240 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.217 240 G C 1.490 176.432 174.900 0.070 0.000 1.150 240 G CA 1.042 46.130 45.100 -0.019 0.000 0.776 240 G HN 0.629 nan 8.290 nan 0.000 0.542 241 Y N -0.031 120.377 120.300 0.180 0.000 2.220 241 Y HA -0.087 4.462 4.550 -0.002 0.000 0.291 241 Y C 3.144 179.168 175.900 0.207 0.000 1.129 241 Y CA 1.140 59.374 58.100 0.224 0.000 1.161 241 Y CB 0.040 38.731 38.460 0.386 0.000 0.997 241 Y HN 0.203 nan 8.280 nan 0.000 0.522 242 Q N -0.410 119.684 119.800 0.491 0.000 2.124 242 Q HA -0.224 4.115 4.340 -0.002 0.000 0.202 242 Q C 2.237 178.345 176.000 0.181 0.000 0.977 242 Q CA 1.759 57.774 55.803 0.354 0.000 0.850 242 Q CB -0.235 28.776 28.738 0.455 0.000 0.901 242 Q HN 0.519 nan 8.270 nan 0.000 0.429 243 C N 0.106 119.465 119.300 0.098 0.000 2.446 243 C HA -0.113 4.346 4.460 -0.002 0.000 0.277 243 C C 2.639 177.396 174.990 -0.388 0.000 1.275 243 C CA 0.984 59.890 59.018 -0.187 0.000 1.727 243 C CB -0.818 26.650 27.740 -0.453 0.000 2.010 243 C HN 0.617 nan 8.230 nan 0.000 0.486 244 Q N 1.070 120.691 119.800 -0.299 0.000 2.096 244 Q HA -0.130 4.209 4.340 -0.002 0.000 0.204 244 Q C 1.799 177.823 176.000 0.039 0.000 0.982 244 Q CA 1.894 57.746 55.803 0.081 0.000 0.850 244 Q CB -0.431 28.461 28.738 0.256 0.000 0.901 244 Q HN 0.682 nan 8.270 nan 0.000 0.422 245 I N -0.103 120.443 120.570 -0.039 0.000 2.226 245 I HA -0.289 3.880 4.170 -0.002 0.000 0.245 245 I C 2.194 178.212 176.117 -0.165 0.000 1.100 245 I CA 1.490 62.716 61.300 -0.122 0.000 1.374 245 I CB -0.245 37.617 38.000 -0.229 0.000 1.057 245 I HN 0.322 nan 8.210 nan 0.000 0.413 246 Q N -0.571 119.039 119.800 -0.317 0.000 2.398 246 Q HA 0.058 4.397 4.340 -0.002 0.000 0.204 246 Q C 1.010 176.694 176.000 -0.527 0.000 0.932 246 Q CA 0.910 56.398 55.803 -0.525 0.000 0.916 246 Q CB 0.383 28.623 28.738 -0.831 0.000 1.024 246 Q HN 0.526 nan 8.270 nan 0.000 0.504 247 F N -0.790 119.248 119.950 0.148 0.000 2.798 247 F HA 0.365 4.891 4.527 -0.002 0.000 0.328 247 F C 1.061 176.999 175.800 0.230 0.000 1.098 247 F CA -0.216 57.909 58.000 0.209 0.000 1.172 247 F CB 1.029 40.150 39.000 0.201 0.000 1.072 247 F HN 0.020 nan 8.300 nan 0.000 0.555 248 G N 1.449 110.426 108.800 0.294 0.000 2.750 248 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.228 248 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.228 248 G C -2.799 172.334 174.900 0.389 0.000 1.367 248 G CA -1.421 43.839 45.100 0.267 0.000 0.871 248 G HN 0.000 nan 8.290 nan 0.000 0.560 249 P HA 0.112 nan 4.420 nan 0.000 0.263 249 P C 0.265 177.672 177.300 0.179 0.000 1.168 249 P CA 0.640 63.866 63.100 0.211 0.000 0.759 249 P CB 0.153 31.923 31.700 0.116 0.000 0.782 250 H N 3.268 122.188 119.070 -0.249 0.000 3.094 250 H HA 0.017 4.572 4.556 -0.002 0.000 0.320 250 H C 0.265 175.547 175.328 -0.077 0.000 1.000 250 H CA 0.799 56.589 56.048 -0.430 0.000 1.413 250 H CB -0.060 29.262 29.762 -0.733 0.000 1.405 250 H HN 0.194 nan 8.280 nan 0.000 0.586 251 N N 4.421 122.827 118.700 -0.490 0.000 2.564 251 N HA 0.018 4.757 4.740 -0.002 0.000 0.248 251 N C 0.671 175.637 175.510 -0.907 0.000 0.986 251 N CA -0.283 52.373 53.050 -0.657 0.000 0.921 251 N CB 0.684 38.748 38.487 -0.705 0.000 1.136 251 N HN 0.907 nan 8.380 nan 0.000 0.509 252 E N 2.129 121.926 120.200 -0.671 0.000 2.147 252 E HA -0.258 4.091 4.350 -0.002 0.000 0.199 252 E C 0.707 177.058 176.600 -0.415 0.000 1.005 252 E CA 1.664 57.791 56.400 -0.456 0.000 0.810 252 E CB 0.340 29.935 29.700 -0.175 0.000 0.736 252 E HN 0.662 nan 8.360 nan 0.000 0.460 253 Q N -0.700 118.869 119.800 -0.385 0.000 2.369 253 Q HA -0.132 4.207 4.340 -0.002 0.000 0.206 253 Q C 1.888 177.661 176.000 -0.379 0.000 0.963 253 Q CA 1.389 57.003 55.803 -0.315 0.000 0.894 253 Q CB 0.168 28.762 28.738 -0.241 0.000 0.965 253 Q HN 0.233 nan 8.270 nan 0.000 0.475 254 K N -1.496 118.551 120.400 -0.589 0.000 2.462 254 K HA 0.046 4.365 4.320 -0.002 0.000 0.201 254 K C -0.004 176.044 176.600 -0.920 0.000 1.268 254 K CA 0.009 55.900 56.287 -0.660 0.000 0.933 254 K CB 0.109 32.186 32.500 -0.705 0.000 1.162 254 K HN 0.131 nan 8.250 nan 0.000 0.527 255 H N 3.016 121.487 119.070 -0.997 0.000 3.045 255 H HA 0.140 4.695 4.556 -0.002 0.000 0.254 255 H C -0.774 173.742 175.328 -1.353 0.000 1.747 255 H CA -0.450 54.874 56.048 -1.207 0.000 1.444 255 H CB 0.153 29.363 29.762 -0.920 0.000 1.778 255 H HN 0.261 nan 8.280 nan 0.000 0.544 256 K N 0.546 120.505 120.400 -0.734 0.000 2.409 256 K HA 0.543 4.862 4.320 -0.002 0.000 0.252 256 K C -3.272 173.405 176.600 0.128 0.000 1.036 256 K CA -2.715 53.310 56.287 -0.436 0.000 0.871 256 K CB 0.997 33.362 32.500 -0.224 0.000 1.374 256 K HN -0.087 nan 8.250 nan 0.000 0.459 257 P HA -0.097 nan 4.420 nan 0.000 0.261 257 P C 0.502 177.942 177.300 0.234 0.000 1.165 257 P CA 2.124 65.408 63.100 0.308 0.000 0.759 257 P CB 0.231 32.043 31.700 0.187 0.000 0.772 258 G N 2.264 111.203 108.800 0.232 0.000 2.225 258 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.254 258 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.254 258 G C 0.756 175.769 174.900 0.189 0.000 0.988 258 G CA 0.212 45.413 45.100 0.167 0.000 0.625 258 G HN 0.518 nan 8.290 nan 0.000 0.527 259 F N 1.291 121.316 119.950 0.125 0.000 2.206 259 F HA 0.434 4.960 4.527 -0.002 0.000 0.298 259 F C 1.303 177.146 175.800 0.072 0.000 1.090 259 F CA 0.793 58.840 58.000 0.079 0.000 1.323 259 F CB 0.025 39.065 39.000 0.067 0.000 1.028 259 F HN 0.152 nan 8.300 nan 0.000 0.492 260 L N 1.085 122.323 121.223 0.025 0.000 2.357 260 L HA 0.241 4.580 4.340 -0.002 0.000 0.273 260 L C -0.147 176.737 176.870 0.024 0.000 1.080 260 L CA -0.725 54.053 54.840 -0.104 0.000 0.803 260 L CB 0.991 42.939 42.059 -0.185 0.000 1.174 260 L HN -0.120 nan 8.230 nan 0.000 0.443 261 E N 2.104 122.381 120.200 0.129 0.000 1.861 261 E HA 0.154 4.503 4.350 -0.002 0.000 0.263 261 E C 0.788 177.538 176.600 0.249 0.000 1.137 261 E CA -0.032 56.455 56.400 0.146 0.000 0.944 261 E CB 0.182 29.960 29.700 0.131 0.000 1.092 261 E HN 0.513 nan 8.360 nan 0.000 0.420 262 L N 3.617 124.951 121.223 0.185 0.000 2.103 262 L HA -0.332 4.007 4.340 -0.002 0.000 0.215 262 L C 2.253 179.250 176.870 0.211 0.000 1.080 262 L CA 2.192 57.156 54.840 0.207 0.000 0.764 262 L CB -0.653 41.487 42.059 0.135 0.000 0.890 262 L HN 0.571 nan 8.230 nan 0.000 0.435 263 K N -0.977 119.507 120.400 0.141 0.000 2.360 263 K HA -0.168 4.151 4.320 -0.002 0.000 0.201 263 K C 0.811 177.447 176.600 0.061 0.000 1.046 263 K CA 1.623 57.963 56.287 0.089 0.000 0.945 263 K CB -0.151 32.380 32.500 0.052 0.000 0.750 263 K HN 0.258 nan 8.250 nan 0.000 0.464 264 D N -0.523 119.924 120.400 0.080 0.000 2.339 264 D HA 0.067 4.706 4.640 -0.002 0.000 0.217 264 D C 0.419 176.511 176.300 -0.346 0.000 1.050 264 D CA 0.460 54.390 54.000 -0.116 0.000 0.856 264 D CB 0.177 40.892 40.800 -0.142 0.000 0.922 264 D HN 0.280 nan 8.370 nan 0.000 0.518 265 F N -0.511 119.478 119.950 0.066 0.000 2.834 265 F HA 0.317 4.843 4.527 -0.002 0.000 0.332 265 F C 0.574 176.436 175.800 0.102 0.000 1.056 265 F CA -0.074 57.978 58.000 0.086 0.000 1.178 265 F CB 1.122 40.176 39.000 0.090 0.000 1.037 265 F HN -0.259 nan 8.300 nan 0.000 0.580 266 L N -0.092 121.278 121.223 0.245 0.000 2.371 266 L HA 0.520 4.859 4.340 -0.002 0.000 0.262 266 L C -2.560 174.415 176.870 0.176 0.000 1.006 266 L CA -2.226 52.755 54.840 0.235 0.000 0.818 266 L CB 2.146 44.370 42.059 0.276 0.000 1.354 266 L HN -0.349 nan 8.230 nan 0.000 0.415 267 P HA 0.046 nan 4.420 nan 0.000 0.269 267 P C 0.085 177.401 177.300 0.028 0.000 1.209 267 P CA -0.233 62.913 63.100 0.077 0.000 0.776 267 P CB 0.733 32.473 31.700 0.065 0.000 0.876 268 K N 2.925 123.307 120.400 -0.031 0.000 2.089 268 K HA -0.251 4.068 4.320 -0.002 0.000 0.210 268 K C 1.468 178.016 176.600 -0.086 0.000 1.048 268 K CA 2.086 58.350 56.287 -0.039 0.000 0.926 268 K CB -0.103 32.368 32.500 -0.049 0.000 0.714 268 K HN 0.549 nan 8.250 nan 0.000 0.448 269 E N -1.185 118.882 120.200 -0.221 0.000 2.401 269 E HA -0.199 4.150 4.350 -0.002 0.000 0.199 269 E C 0.686 177.095 176.600 -0.318 0.000 1.023 269 E CA 1.115 57.315 56.400 -0.334 0.000 0.859 269 E CB -0.171 29.212 29.700 -0.527 0.000 0.780 269 E HN 0.574 nan 8.360 nan 0.000 0.523 270 Y N -0.185 120.133 120.300 0.030 0.000 2.531 270 Y HA 0.347 4.896 4.550 -0.002 0.000 0.249 270 Y C 1.630 177.574 175.900 0.073 0.000 1.168 270 Y CA -0.739 57.390 58.100 0.049 0.000 1.226 270 Y CB 0.443 39.040 38.460 0.228 0.000 1.177 270 Y HN -0.017 nan 8.280 nan 0.000 0.527 271 I N 0.268 120.938 120.570 0.167 0.000 2.252 271 I HA -0.233 3.936 4.170 -0.002 0.000 0.245 271 I C 1.462 177.637 176.117 0.096 0.000 1.102 271 I CA 1.284 62.663 61.300 0.133 0.000 1.385 271 I CB -0.069 37.983 38.000 0.087 0.000 1.064 271 I HN 0.048 nan 8.210 nan 0.000 0.414 272 K N 0.861 121.293 120.400 0.055 0.000 2.546 272 K HA -0.011 4.308 4.320 -0.002 0.000 0.198 272 K C 1.233 177.837 176.600 0.006 0.000 1.028 272 K CA 0.370 56.674 56.287 0.029 0.000 1.150 272 K CB -0.094 32.411 32.500 0.008 0.000 0.876 272 K HN 0.390 nan 8.250 nan 0.000 0.508 273 Q N 1.010 120.813 119.800 0.005 0.000 2.280 273 Q HA 0.023 4.362 4.340 -0.002 0.000 0.201 273 Q C -0.632 175.356 176.000 -0.020 0.000 0.890 273 Q CA 0.045 55.779 55.803 -0.114 0.000 0.947 273 Q CB 0.263 28.765 28.738 -0.394 0.000 1.081 273 Q HN -0.043 nan 8.270 nan 0.000 0.502 274 K N -1.335 119.114 120.400 0.082 0.000 3.244 274 K HA -0.180 4.139 4.320 -0.002 0.000 0.270 274 K C 0.333 177.066 176.600 0.222 0.000 1.016 274 K CA 0.781 57.139 56.287 0.119 0.000 0.754 274 K CB -2.209 30.340 32.500 0.080 0.000 1.326 274 K HN 0.460 nan 8.250 nan 0.000 0.465 275 G N -0.006 108.963 108.800 0.281 0.000 3.042 275 G HA2 -0.069 3.890 3.960 -0.002 0.000 0.212 275 G HA3 -0.069 3.890 3.960 -0.002 0.000 0.212 275 G C 1.268 176.151 174.900 -0.027 0.000 1.166 275 G CA 0.054 45.297 45.100 0.239 0.000 0.767 275 G HN 0.453 nan 8.290 nan 0.000 0.546 276 E N 0.154 120.334 120.200 -0.035 0.000 2.160 276 E HA -0.164 4.185 4.350 -0.002 0.000 0.195 276 E C 2.416 178.924 176.600 -0.153 0.000 0.991 276 E CA 0.616 56.896 56.400 -0.200 0.000 0.810 276 E CB -0.001 29.669 29.700 -0.050 0.000 0.742 276 E HN 0.429 nan 8.360 nan 0.000 0.466 277 R N 1.180 121.687 120.500 0.011 0.000 2.070 277 R HA -0.158 4.181 4.340 -0.002 0.000 0.233 277 R C 1.972 178.262 176.300 -0.017 0.000 1.137 277 R CA 1.700 57.839 56.100 0.066 0.000 0.945 277 R CB 0.046 30.383 30.300 0.061 0.000 0.845 277 R HN -0.015 nan 8.270 nan 0.000 0.430 278 K N 0.173 120.513 120.400 -0.100 0.000 2.147 278 K HA -0.092 4.227 4.320 -0.002 0.000 0.205 278 K C 2.128 178.604 176.600 -0.207 0.000 1.049 278 K CA 1.460 57.644 56.287 -0.173 0.000 0.936 278 K CB -0.123 32.207 32.500 -0.284 0.000 0.722 278 K HN 0.268 nan 8.250 nan 0.000 0.446 279 I N 0.354 120.766 120.570 -0.264 0.000 2.113 279 I HA -0.273 3.896 4.170 -0.002 0.000 0.238 279 I C 2.025 178.030 176.117 -0.188 0.000 1.070 279 I CA 1.641 62.762 61.300 -0.298 0.000 1.332 279 I CB -0.369 37.350 38.000 -0.469 0.000 1.044 279 I HN 0.082 nan 8.210 nan 0.000 0.402 280 F N -0.256 119.673 119.950 -0.035 0.000 2.333 280 F HA -0.257 4.269 4.527 -0.002 0.000 0.300 280 F C 2.520 178.158 175.800 -0.271 0.000 1.083 280 F CA 0.588 58.543 58.000 -0.074 0.000 1.395 280 F CB -0.217 38.805 39.000 0.035 0.000 1.056 280 F HN 0.145 nan 8.300 nan 0.000 0.529 281 M N 0.733 120.319 119.600 -0.024 0.000 2.156 281 M HA -0.011 4.468 4.480 -0.002 0.000 0.264 281 M C 2.217 178.440 176.300 -0.129 0.000 1.067 281 M CA 1.783 57.023 55.300 -0.100 0.000 1.131 281 M CB -0.717 31.833 32.600 -0.083 0.000 1.368 281 M HN 0.006 nan 8.290 nan 0.000 0.416 282 A N -1.422 121.320 122.820 -0.130 0.000 1.930 282 A HA -0.207 4.112 4.320 -0.002 0.000 0.217 282 A C 2.258 179.791 177.584 -0.085 0.000 1.175 282 A CA 1.908 53.843 52.037 -0.170 0.000 0.627 282 A CB -1.302 17.549 19.000 -0.247 0.000 0.815 282 A HN 0.789 nan 8.150 nan 0.000 0.443 283 H N -0.578 118.413 119.070 -0.131 0.000 2.326 283 H HA -0.096 4.459 4.556 -0.002 0.000 0.301 283 H C 2.240 177.524 175.328 -0.072 0.000 1.081 283 H CA 1.544 57.571 56.048 -0.036 0.000 1.334 283 H CB -0.029 29.796 29.762 0.106 0.000 1.385 283 H HN 0.468 nan 8.280 nan 0.000 0.504 284 K N 0.296 120.499 120.400 -0.327 0.000 2.063 284 K HA -0.158 4.161 4.320 -0.002 0.000 0.208 284 K C 1.752 178.286 176.600 -0.110 0.000 1.048 284 K CA 1.624 57.709 56.287 -0.337 0.000 0.928 284 K CB 0.046 32.294 32.500 -0.420 0.000 0.713 284 K HN 0.308 nan 8.250 nan 0.000 0.442 285 N N 0.519 119.164 118.700 -0.091 0.000 2.443 285 N HA -0.122 4.617 4.740 -0.002 0.000 0.184 285 N C 1.417 176.928 175.510 0.001 0.000 1.037 285 N CA 0.842 53.861 53.050 -0.051 0.000 0.896 285 N CB -0.476 37.963 38.487 -0.080 0.000 0.959 285 N HN 0.277 nan 8.380 nan 0.000 0.442 286 C N -0.156 119.173 119.300 0.048 0.000 2.472 286 C HA 0.186 4.645 4.460 -0.002 0.000 0.278 286 C C 1.897 176.950 174.990 0.105 0.000 1.447 286 C CA 0.237 59.330 59.018 0.126 0.000 1.773 286 C CB -1.508 26.373 27.740 0.237 0.000 1.793 286 C HN 0.606 nan 8.230 nan 0.000 0.544 287 G N 1.561 110.400 108.800 0.065 0.000 2.622 287 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.307 287 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.307 287 G C 0.447 175.392 174.900 0.075 0.000 1.226 287 G CA 0.714 45.846 45.100 0.052 0.000 0.997 287 G HN 0.458 nan 8.290 nan 0.000 0.551 288 N N 1.186 119.925 118.700 0.064 0.000 2.295 288 N HA 0.147 4.886 4.740 -0.002 0.000 0.221 288 N C 1.065 176.618 175.510 0.071 0.000 1.129 288 N CA 0.256 53.346 53.050 0.067 0.000 0.836 288 N CB 0.145 38.660 38.487 0.046 0.000 1.040 288 N HN 0.638 nan 8.380 nan 0.000 0.494 289 M N 1.694 121.346 119.600 0.087 0.000 2.235 289 M HA -0.067 4.412 4.480 -0.002 0.000 0.336 289 M C 0.682 177.023 176.300 0.069 0.000 1.146 289 M CA 0.295 55.644 55.300 0.081 0.000 1.018 289 M CB 0.546 33.216 32.600 0.117 0.000 1.694 289 M HN 0.145 nan 8.290 nan 0.000 0.451 290 S N 2.949 118.672 115.700 0.039 0.000 2.603 290 S HA 0.087 4.556 4.470 -0.002 0.000 0.268 290 S C 0.777 175.376 174.600 -0.001 0.000 1.317 290 S CA -0.187 58.025 58.200 0.020 0.000 1.012 290 S CB 1.314 64.517 63.200 0.005 0.000 0.926 290 S HN 0.932 nan 8.310 nan 0.000 0.539 291 E N 0.431 120.619 120.200 -0.019 0.000 2.085 291 E HA -0.174 4.175 4.350 -0.002 0.000 0.194 291 E C 1.576 178.109 176.600 -0.113 0.000 0.994 291 E CA 1.358 57.716 56.400 -0.069 0.000 0.801 291 E CB -0.129 29.527 29.700 -0.073 0.000 0.743 291 E HN 0.725 nan 8.360 nan 0.000 0.453 292 I N 1.492 122.014 120.570 -0.080 0.000 2.099 292 I HA -0.279 3.890 4.170 -0.002 0.000 0.239 292 I C 2.549 178.612 176.117 -0.089 0.000 1.066 292 I CA 1.615 62.865 61.300 -0.084 0.000 1.324 292 I CB -1.528 36.442 38.000 -0.049 0.000 1.037 292 I HN 0.312 nan 8.210 nan 0.000 0.401 293 E N 0.875 121.038 120.200 -0.061 0.000 2.097 293 E HA -0.242 4.107 4.350 -0.002 0.000 0.196 293 E C 2.254 178.788 176.600 -0.111 0.000 1.000 293 E CA 1.678 58.042 56.400 -0.061 0.000 0.804 293 E CB 0.003 29.690 29.700 -0.022 0.000 0.740 293 E HN 0.455 nan 8.360 nan 0.000 0.454 294 A N 0.998 123.755 122.820 -0.105 0.000 1.933 294 A HA -0.214 4.105 4.320 -0.002 0.000 0.218 294 A C 2.020 179.443 177.584 -0.267 0.000 1.175 294 A CA 1.711 53.653 52.037 -0.158 0.000 0.628 294 A CB -0.332 18.654 19.000 -0.023 0.000 0.814 294 A HN 0.163 nan 8.150 nan 0.000 0.444 295 K N -0.552 119.690 120.400 -0.264 0.000 2.062 295 K HA -0.019 4.300 4.320 -0.002 0.000 0.205 295 K C 1.876 178.431 176.600 -0.075 0.000 1.051 295 K CA 1.243 57.355 56.287 -0.291 0.000 0.941 295 K CB -0.298 31.962 32.500 -0.400 0.000 0.719 295 K HN 0.306 nan 8.250 nan 0.000 0.440 296 V N 1.533 121.392 119.914 -0.092 0.000 2.343 296 V HA -0.246 3.873 4.120 -0.002 0.000 0.247 296 V C 2.219 178.274 176.094 -0.066 0.000 1.051 296 V CA 1.672 63.945 62.300 -0.045 0.000 1.036 296 V CB -0.483 31.310 31.823 -0.051 0.000 0.654 296 V HN 0.274 nan 8.190 nan 0.000 0.451 297 R N -1.354 119.030 120.500 -0.194 0.000 2.096 297 R HA -0.180 4.159 4.340 -0.002 0.000 0.235 297 R C 2.313 178.437 176.300 -0.293 0.000 1.127 297 R CA 1.983 57.893 56.100 -0.317 0.000 0.968 297 R CB -0.485 29.449 30.300 -0.609 0.000 0.861 297 R HN 0.644 nan 8.270 nan 0.000 0.440 298 Y N 0.931 120.995 120.300 -0.395 0.000 2.114 298 Y HA -0.265 4.284 4.550 -0.002 0.000 0.284 298 Y C 2.211 178.249 175.900 0.231 0.000 1.143 298 Y CA 1.477 59.618 58.100 0.069 0.000 1.135 298 Y CB -0.127 38.490 38.460 0.261 0.000 0.980 298 Y HN -0.223 nan 8.280 nan 0.000 0.499 299 V N 0.844 121.015 119.914 0.427 0.000 2.287 299 V HA -0.350 3.769 4.120 -0.002 0.000 0.248 299 V C 2.164 178.335 176.094 0.127 0.000 1.053 299 V CA 2.403 64.879 62.300 0.293 0.000 1.027 299 V CB -0.560 31.375 31.823 0.187 0.000 0.646 299 V HN 0.373 nan 8.190 nan 0.000 0.447 300 K N -0.633 119.803 120.400 0.061 0.000 2.148 300 K HA -0.119 4.200 4.320 -0.002 0.000 0.204 300 K C 2.051 178.659 176.600 0.013 0.000 1.050 300 K CA 1.031 57.316 56.287 -0.003 0.000 0.942 300 K CB -0.292 32.199 32.500 -0.016 0.000 0.724 300 K HN 0.270 nan 8.250 nan 0.000 0.446 301 L N 1.131 122.395 121.223 0.069 0.000 2.083 301 L HA -0.098 4.241 4.340 -0.002 0.000 0.209 301 L C 2.136 179.130 176.870 0.206 0.000 1.083 301 L CA 1.666 56.545 54.840 0.067 0.000 0.752 301 L CB -0.623 41.411 42.059 -0.041 0.000 0.899 301 L HN 0.085 nan 8.230 nan 0.000 0.433 302 A N -0.552 122.479 122.820 0.352 0.000 1.930 302 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 302 A C 2.401 180.034 177.584 0.082 0.000 1.175 302 A CA 1.502 53.794 52.037 0.425 0.000 0.627 302 A CB -0.485 18.721 19.000 0.343 0.000 0.815 302 A HN 0.483 nan 8.150 nan 0.000 0.443 303 R N 0.286 120.607 120.500 -0.300 0.000 2.148 303 R HA -0.085 4.254 4.340 -0.002 0.000 0.227 303 R C 2.381 178.531 176.300 -0.251 0.000 1.103 303 R CA 1.385 57.062 56.100 -0.705 0.000 0.983 303 R CB -0.285 29.698 30.300 -0.528 0.000 0.874 303 R HN 0.703 nan 8.270 nan 0.000 0.451 304 S N 0.344 116.003 115.700 -0.068 0.000 2.481 304 S HA 0.015 4.484 4.470 -0.002 0.000 0.231 304 S C 0.865 175.504 174.600 0.065 0.000 0.996 304 S CA 0.232 58.431 58.200 -0.001 0.000 0.942 304 S CB -0.167 63.036 63.200 0.004 0.000 0.768 304 S HN 0.094 nan 8.310 nan 0.000 0.520 305 L N 1.490 122.802 121.223 0.148 0.000 2.350 305 L HA 0.373 4.712 4.340 -0.002 0.000 0.275 305 L C 1.271 178.285 176.870 0.240 0.000 1.099 305 L CA -0.575 54.396 54.840 0.218 0.000 0.808 305 L CB 0.715 42.984 42.059 0.349 0.000 1.149 305 L HN 0.038 nan 8.230 nan 0.000 0.442 306 K N 0.368 120.885 120.400 0.194 0.000 2.515 306 K HA -0.076 4.243 4.320 -0.002 0.000 0.196 306 K C 1.475 178.227 176.600 0.253 0.000 1.038 306 K CA 1.215 57.611 56.287 0.181 0.000 0.967 306 K CB -0.072 32.505 32.500 0.129 0.000 0.780 306 K HN 0.802 nan 8.250 nan 0.000 0.483 307 T N -2.212 112.554 114.554 0.354 0.000 3.100 307 T HA -0.061 4.288 4.350 -0.002 0.000 0.253 307 T C 0.469 175.346 174.700 0.295 0.000 1.118 307 T CA -0.237 62.160 62.100 0.495 0.000 1.058 307 T CB -0.319 68.853 68.868 0.508 0.000 0.953 307 T HN 0.097 nan 8.240 nan 0.000 0.515 308 Y N 2.889 123.186 120.300 -0.005 0.000 2.526 308 Y HA 0.383 4.932 4.550 -0.002 0.000 0.330 308 Y C 1.308 177.095 175.900 -0.190 0.000 1.156 308 Y CA 0.296 58.182 58.100 -0.357 0.000 1.419 308 Y CB -0.165 38.211 38.460 -0.140 0.000 1.250 308 Y HN 0.420 nan 8.280 nan 0.000 0.540 309 G N 3.978 112.238 108.800 -0.901 0.000 2.221 309 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.265 309 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.265 309 G C -0.978 173.749 174.900 -0.289 0.000 1.041 309 G CA 0.259 45.007 45.100 -0.587 0.000 0.807 309 G HN 0.741 nan 8.290 nan 0.000 0.502 310 V N 0.172 119.937 119.914 -0.248 0.000 2.540 310 V HA 0.608 4.727 4.120 -0.002 0.000 0.302 310 V C 0.512 176.394 176.094 -0.353 0.000 1.035 310 V CA -0.530 61.576 62.300 -0.324 0.000 0.873 310 V CB 2.085 33.617 31.823 -0.485 0.000 0.992 310 V HN 0.341 nan 8.190 nan 0.000 0.428 311 S N 5.071 120.599 115.700 -0.287 0.000 2.422 311 S HA 0.571 5.040 4.470 -0.002 0.000 0.283 311 S C -0.539 173.908 174.600 -0.255 0.000 1.163 311 S CA -0.126 57.964 58.200 -0.184 0.000 1.054 311 S CB -0.190 62.998 63.200 -0.020 0.000 0.967 311 S HN 0.441 nan 8.310 nan 0.000 0.499 312 F N 2.407 122.298 119.950 -0.099 0.000 2.432 312 F HA 0.647 5.173 4.527 -0.002 0.000 0.329 312 F C -0.096 175.550 175.800 -0.256 0.000 1.076 312 F CA -0.799 57.191 58.000 -0.018 0.000 1.018 312 F CB 1.041 40.052 39.000 0.018 0.000 1.201 312 F HN 0.383 nan 8.300 nan 0.000 0.489 313 F N 2.136 122.242 119.950 0.259 0.000 2.565 313 F HA 0.508 5.034 4.527 -0.001 0.000 0.313 313 F C -0.846 175.048 175.800 0.158 0.000 1.091 313 F CA -1.003 57.081 58.000 0.139 0.000 0.915 313 F CB 1.629 40.667 39.000 0.063 0.000 1.208 313 F HN 0.102 nan 8.300 nan 0.000 0.453 314 L N 4.375 125.751 121.223 0.256 0.000 2.275 314 L HA 0.820 5.159 4.340 -0.002 0.000 0.288 314 L C -0.451 176.524 176.870 0.175 0.000 1.046 314 L CA -0.405 54.541 54.840 0.177 0.000 0.805 314 L CB 0.964 43.079 42.059 0.092 0.000 1.193 314 L HN 0.517 nan 8.230 nan 0.000 0.426 315 V N 1.592 121.606 119.914 0.168 0.000 3.084 315 V HA 0.749 4.868 4.120 -0.002 0.000 0.311 315 V C -1.113 175.047 176.094 0.111 0.000 1.311 315 V CA -1.019 61.366 62.300 0.142 0.000 1.062 315 V CB 2.245 34.172 31.823 0.172 0.000 1.113 315 V HN 0.611 nan 8.190 nan 0.000 0.468 316 K N 0.984 121.436 120.400 0.087 0.000 2.471 316 K HA 0.622 4.941 4.320 -0.002 0.000 0.252 316 K C -1.041 175.593 176.600 0.057 0.000 0.938 316 K CA -0.249 56.079 56.287 0.068 0.000 0.796 316 K CB 2.573 35.102 32.500 0.048 0.000 1.161 316 K HN 0.880 nan 8.250 nan 0.000 0.425 317 E N 1.679 121.923 120.200 0.072 0.000 2.232 317 E HA 0.331 4.680 4.350 -0.002 0.000 0.264 317 E C -0.483 176.149 176.600 0.054 0.000 0.973 317 E CA -0.710 55.731 56.400 0.068 0.000 0.849 317 E CB 1.846 31.629 29.700 0.138 0.000 1.198 317 E HN 0.237 nan 8.360 nan 0.000 0.407 325 L N 2.044 123.282 121.223 0.026 0.000 2.473 325 L HA 0.352 4.691 4.340 -0.002 0.000 0.268 325 L C 0.412 177.305 176.870 0.039 0.000 1.215 325 L CA -0.352 54.508 54.840 0.033 0.000 0.823 325 L CB 0.245 42.322 42.059 0.031 0.000 1.099 325 L HN 0.321 nan 8.230 nan 0.000 0.483 326 V N 2.057 122.002 119.914 0.051 0.000 2.448 326 V HA 0.325 4.444 4.120 -0.002 0.000 0.295 326 V C -2.173 173.962 176.094 0.069 0.000 1.025 326 V CA -1.670 60.664 62.300 0.057 0.000 0.859 326 V CB 1.842 33.705 31.823 0.067 0.000 0.988 326 V HN 0.655 nan 8.190 nan 0.000 0.431 327 P HA 0.464 nan 4.420 nan 0.000 0.271 327 P C -0.676 176.676 177.300 0.086 0.000 1.218 327 P CA -0.305 62.834 63.100 0.065 0.000 0.780 327 P CB 0.632 32.358 31.700 0.043 0.000 0.901 328 R N 1.969 122.536 120.500 0.113 0.000 2.629 328 R HA 0.473 4.812 4.340 -0.002 0.000 0.266 328 R C -1.523 174.881 176.300 0.174 0.000 1.051 328 R CA -0.636 55.550 56.100 0.143 0.000 0.895 328 R CB 1.074 31.489 30.300 0.193 0.000 1.246 328 R HN 0.321 nan 8.270 nan 0.000 0.459 329 L N 4.413 125.737 121.223 0.169 0.000 2.261 329 L HA 0.411 4.750 4.340 -0.002 0.000 0.289 329 L C -0.679 176.447 176.870 0.426 0.000 1.059 329 L CA -0.813 54.165 54.840 0.230 0.000 0.816 329 L CB 1.229 43.285 42.059 -0.005 0.000 1.191 329 L HN 0.420 nan 8.230 nan 0.000 0.431 330 L N 3.958 125.476 121.223 0.491 0.000 2.257 330 L HA 0.654 4.993 4.340 -0.002 0.000 0.290 330 L C 0.267 177.418 176.870 0.468 0.000 1.044 330 L CA 0.126 55.252 54.840 0.476 0.000 0.810 330 L CB 1.199 43.513 42.059 0.425 0.000 1.193 330 L HN 0.469 nan 8.230 nan 0.000 0.425 331 G N 6.088 115.045 108.800 0.262 0.000 2.416 331 G HA2 0.671 4.630 3.960 -0.002 0.000 0.329 331 G HA3 0.671 4.630 3.960 -0.002 0.000 0.329 331 G C -1.120 173.745 174.900 -0.058 0.000 1.173 331 G CA -0.483 44.475 45.100 -0.235 0.000 0.929 331 G HN 0.443 nan 8.290 nan 0.000 0.475 332 I N 1.227 121.759 120.570 -0.064 0.000 2.545 332 I HA 0.576 4.745 4.170 -0.002 0.000 0.292 332 I C 0.403 176.525 176.117 0.008 0.000 1.040 332 I CA -0.696 60.639 61.300 0.057 0.000 1.068 332 I CB 1.406 39.505 38.000 0.164 0.000 1.251 332 I HN 0.690 nan 8.210 nan 0.000 0.424 333 T N 0.749 115.275 114.554 -0.047 0.000 2.804 333 T HA 0.430 4.780 4.350 -0.002 0.000 0.290 333 T C 0.658 174.989 174.700 -0.614 0.000 1.099 333 T CA -0.772 61.193 62.100 -0.225 0.000 1.011 333 T CB 2.136 70.893 68.868 -0.185 0.000 1.291 333 T HN 0.517 nan 8.240 nan 0.000 0.523 334 K N 0.180 120.067 120.400 -0.855 0.000 2.442 334 K HA -0.034 4.285 4.320 -0.002 0.000 0.198 334 K C 1.033 177.369 176.600 -0.440 0.000 1.044 334 K CA 1.370 57.034 56.287 -1.038 0.000 0.948 334 K CB 0.016 32.167 32.500 -0.581 0.000 0.762 334 K HN 0.644 nan 8.250 nan 0.000 0.472 335 E N -1.361 118.688 120.200 -0.251 0.000 2.639 335 E HA 0.045 4.394 4.350 -0.002 0.000 0.225 335 E C 0.063 176.658 176.600 -0.009 0.000 0.921 335 E CA -0.081 56.265 56.400 -0.090 0.000 1.184 335 E CB 0.927 30.588 29.700 -0.065 0.000 1.160 335 E HN 0.305 nan 8.360 nan 0.000 0.547 336 C N -1.863 117.434 119.300 -0.005 0.000 3.295 336 C HA 0.743 5.202 4.460 -0.002 0.000 0.341 336 C C -1.060 173.999 174.990 0.115 0.000 1.418 336 C CA -0.846 58.215 59.018 0.071 0.000 1.240 336 C CB 1.060 28.818 27.740 0.030 0.000 1.562 336 C HN -0.087 nan 8.230 nan 0.000 0.457 337 V N 2.287 122.322 119.914 0.201 0.000 2.604 337 V HA 0.769 4.888 4.120 -0.002 0.000 0.305 337 V C 0.023 176.267 176.094 0.249 0.000 1.043 337 V CA -0.205 62.267 62.300 0.288 0.000 0.888 337 V CB 1.552 33.672 31.823 0.495 0.000 0.995 337 V HN 1.083 nan 8.190 nan 0.000 0.429 338 M N 3.433 123.143 119.600 0.183 0.000 2.518 338 M HA 0.753 5.232 4.480 -0.002 0.000 0.300 338 M C -0.971 175.428 176.300 0.165 0.000 1.175 338 M CA -0.822 54.530 55.300 0.086 0.000 0.890 338 M CB 2.597 35.240 32.600 0.071 0.000 1.710 338 M HN 0.344 nan 8.290 nan 0.000 0.453 339 R N 1.549 122.074 120.500 0.042 0.000 2.338 339 R HA 0.787 5.126 4.340 -0.002 0.000 0.317 339 R C -1.427 174.944 176.300 0.118 0.000 0.968 339 R CA -0.765 55.402 56.100 0.111 0.000 0.849 339 R CB 2.245 32.535 30.300 -0.017 0.000 1.128 339 R HN 0.618 nan 8.270 nan 0.000 0.448 340 V N 2.525 122.552 119.914 0.187 0.000 2.638 340 V HA 0.083 4.202 4.120 -0.002 0.000 0.306 340 V C -0.250 175.894 176.094 0.083 0.000 1.052 340 V CA -0.952 61.427 62.300 0.131 0.000 0.885 340 V CB 2.091 34.012 31.823 0.164 0.000 0.999 340 V HN 0.732 nan 8.190 nan 0.000 0.424 341 D N 3.424 123.857 120.400 0.055 0.000 2.531 341 D HA -0.065 4.574 4.640 -0.002 0.000 0.239 341 D C 1.041 177.356 176.300 0.026 0.000 1.144 341 D CA 0.355 54.382 54.000 0.046 0.000 0.869 341 D CB 1.148 41.971 40.800 0.039 0.000 1.160 341 D HN 0.735 nan 8.370 nan 0.000 0.484 342 E N 4.047 124.266 120.200 0.031 0.000 2.409 342 E HA -0.155 4.194 4.350 -0.002 0.000 0.198 342 E C 1.143 177.750 176.600 0.012 0.000 1.024 342 E CA 0.770 57.174 56.400 0.007 0.000 0.861 342 E CB 0.292 30.005 29.700 0.021 0.000 0.788 342 E HN 0.520 nan 8.360 nan 0.000 0.521 343 K N -0.391 120.031 120.400 0.036 0.000 2.161 343 K HA -0.017 4.302 4.320 -0.002 0.000 0.205 343 K C 2.078 178.735 176.600 0.096 0.000 1.035 343 K CA 1.255 57.581 56.287 0.066 0.000 0.970 343 K CB -0.013 32.519 32.500 0.052 0.000 0.866 343 K HN 0.083 nan 8.250 nan 0.000 0.461 344 T N -1.363 113.231 114.554 0.066 0.000 3.067 344 T HA 0.114 4.463 4.350 -0.002 0.000 0.261 344 T C 0.299 175.031 174.700 0.053 0.000 1.110 344 T CA 0.338 62.475 62.100 0.062 0.000 1.113 344 T CB 0.016 68.910 68.868 0.042 0.000 0.917 344 T HN 0.161 nan 8.240 nan 0.000 0.499 345 K N 0.925 121.346 120.400 0.035 0.000 3.129 345 K HA -0.108 4.211 4.320 -0.002 0.000 0.273 345 K C -0.489 176.130 176.600 0.031 0.000 1.123 345 K CA 0.532 56.822 56.287 0.005 0.000 0.800 345 K CB -1.695 30.810 32.500 0.008 0.000 1.238 345 K HN 0.547 nan 8.250 nan 0.000 0.492 346 E N 0.085 120.306 120.200 0.035 0.000 2.249 346 E HA 0.186 4.535 4.350 -0.002 0.000 0.280 346 E C -0.129 176.497 176.600 0.045 0.000 1.016 346 E CA -0.607 55.816 56.400 0.039 0.000 0.830 346 E CB 1.271 30.986 29.700 0.026 0.000 1.081 346 E HN -0.022 nan 8.360 nan 0.000 0.395 347 V N 5.714 125.657 119.914 0.048 0.000 2.421 347 V HA 0.005 4.124 4.120 -0.002 0.000 0.271 347 V C 1.530 177.618 176.094 -0.009 0.000 1.031 347 V CA 0.411 62.735 62.300 0.039 0.000 1.032 347 V CB -0.049 31.796 31.823 0.036 0.000 1.009 347 V HN 0.637 nan 8.190 nan 0.000 0.477 348 I N 3.001 123.557 120.570 -0.024 0.000 2.585 348 I HA 0.086 4.255 4.170 -0.002 0.000 0.254 348 I C 1.044 177.077 176.117 -0.141 0.000 1.129 348 I CA 0.820 62.085 61.300 -0.058 0.000 1.455 348 I CB 0.243 38.225 38.000 -0.029 0.000 1.111 348 I HN 0.655 nan 8.210 nan 0.000 0.433 349 Q N 0.683 120.347 119.800 -0.226 0.000 2.435 349 Q HA 0.382 4.721 4.340 -0.002 0.000 0.282 349 Q C -1.404 174.280 176.000 -0.527 0.000 1.020 349 Q CA -0.585 54.958 55.803 -0.434 0.000 0.820 349 Q CB 2.648 31.009 28.738 -0.628 0.000 1.436 349 Q HN 0.085 nan 8.270 nan 0.000 0.395 350 E N 2.230 122.065 120.200 -0.608 0.000 2.292 350 E HA 0.419 4.768 4.350 -0.002 0.000 0.272 350 E C -1.639 174.604 176.600 -0.595 0.000 0.881 350 E CA -0.591 55.527 56.400 -0.470 0.000 0.754 350 E CB 1.377 30.943 29.700 -0.224 0.000 1.201 350 E HN 0.456 nan 8.360 nan 0.000 0.425 351 W N 1.506 122.608 121.300 -0.330 0.000 2.706 351 W HA 0.384 5.043 4.660 -0.001 0.000 0.346 351 W C -0.016 176.311 176.519 -0.320 0.000 1.071 351 W CA -0.839 56.178 57.345 -0.546 0.000 1.206 351 W CB 2.063 30.690 29.460 -1.389 0.000 1.413 351 W HN 0.391 nan 8.180 nan 0.000 0.542 352 S N 1.806 117.519 115.700 0.023 0.000 2.499 352 S HA 0.263 4.732 4.470 -0.002 0.000 0.279 352 S C 1.099 175.830 174.600 0.219 0.000 1.219 352 S CA -0.543 57.711 58.200 0.090 0.000 1.062 352 S CB 0.688 63.933 63.200 0.075 0.000 0.978 352 S HN 0.478 nan 8.310 nan 0.000 0.489 353 L N 3.807 125.163 121.223 0.221 0.000 2.131 353 L HA -0.087 4.252 4.340 -0.002 0.000 0.210 353 L C 2.691 179.708 176.870 0.244 0.000 1.092 353 L CA 1.669 56.682 54.840 0.288 0.000 0.759 353 L CB -0.846 41.323 42.059 0.182 0.000 0.903 353 L HN 0.887 nan 8.230 nan 0.000 0.435 354 T N -4.083 110.576 114.554 0.175 0.000 3.025 354 T HA -0.106 4.243 4.350 -0.002 0.000 0.270 354 T C 1.338 176.139 174.700 0.168 0.000 1.126 354 T CA 0.966 63.151 62.100 0.142 0.000 1.105 354 T CB -0.304 68.624 68.868 0.100 0.000 0.884 354 T HN 0.247 nan 8.240 nan 0.000 0.522 355 N N 0.471 119.322 118.700 0.251 0.000 2.236 355 N HA 0.242 4.981 4.740 -0.002 0.000 0.196 355 N C 0.108 175.814 175.510 0.326 0.000 1.114 355 N CA -0.268 52.954 53.050 0.287 0.000 0.859 355 N CB 0.061 38.742 38.487 0.324 0.000 0.982 355 N HN 0.363 nan 8.380 nan 0.000 0.493 356 I N 1.812 122.534 120.570 0.253 0.000 2.683 356 I HA -0.080 4.089 4.170 -0.002 0.000 0.286 356 I C 1.292 177.385 176.117 -0.039 0.000 1.175 356 I CA 0.717 61.974 61.300 -0.072 0.000 1.429 356 I CB 0.922 38.898 38.000 -0.040 0.000 1.371 356 I HN 0.081 nan 8.210 nan 0.000 0.569 357 K N 7.702 128.020 120.400 -0.137 0.000 2.286 357 K HA 0.174 4.493 4.320 -0.002 0.000 0.203 357 K C 0.081 176.587 176.600 -0.157 0.000 1.078 357 K CA 0.266 56.498 56.287 -0.092 0.000 0.957 357 K CB 0.662 33.120 32.500 -0.069 0.000 1.018 357 K HN 0.774 nan 8.250 nan 0.000 0.484 358 R N -1.513 118.857 120.500 -0.216 0.000 2.752 358 R HA 0.318 4.657 4.340 -0.002 0.000 0.277 358 R C -2.005 174.146 176.300 -0.248 0.000 1.024 358 R CA -1.091 54.797 56.100 -0.354 0.000 0.866 358 R CB 0.400 30.462 30.300 -0.397 0.000 1.278 358 R HN 0.137 nan 8.270 nan 0.000 0.473 359 W N -0.850 120.259 121.300 -0.318 0.000 3.146 359 W HA 0.826 5.486 4.660 -0.000 0.000 0.319 359 W C -2.162 174.153 176.519 -0.340 0.000 1.258 359 W CA -0.848 56.242 57.345 -0.425 0.000 1.189 359 W CB 1.242 30.459 29.460 -0.405 0.000 1.412 359 W HN 0.862 nan 8.180 nan 0.000 0.567 360 A N 1.766 124.489 122.820 -0.162 0.000 2.381 360 A HA 0.906 5.225 4.320 -0.002 0.000 0.299 360 A C -1.287 176.318 177.584 0.034 0.000 1.049 360 A CA -0.459 51.526 52.037 -0.086 0.000 0.715 360 A CB 0.958 19.849 19.000 -0.182 0.000 1.222 360 A HN 1.724 nan 8.150 nan 0.000 0.428 361 A N 2.184 125.142 122.820 0.231 0.000 2.311 361 A HA 0.780 5.099 4.320 -0.002 0.000 0.306 361 A C 0.147 177.822 177.584 0.152 0.000 1.189 361 A CA 0.100 52.334 52.037 0.328 0.000 0.791 361 A CB 0.640 19.906 19.000 0.442 0.000 1.172 361 A HN 1.876 nan 8.150 nan 0.000 0.481 362 S N 2.614 118.380 115.700 0.110 0.000 2.648 362 S HA 0.740 5.209 4.470 -0.002 0.000 0.305 362 S C -1.842 172.789 174.600 0.051 0.000 1.094 362 S CA -1.298 56.936 58.200 0.057 0.000 0.983 362 S CB 1.579 64.796 63.200 0.030 0.000 1.101 362 S HN 0.406 nan 8.310 nan 0.000 0.514 363 P HA -0.123 nan 4.420 nan 0.000 0.219 363 P C 0.241 177.556 177.300 0.025 0.000 1.144 363 P CA 1.370 64.484 63.100 0.023 0.000 0.806 363 P CB -0.030 31.680 31.700 0.016 0.000 0.771 364 K N -0.560 119.857 120.400 0.028 0.000 2.536 364 K HA 0.240 4.559 4.320 -0.002 0.000 0.203 364 K C 0.312 176.934 176.600 0.036 0.000 1.063 364 K CA -0.086 56.218 56.287 0.028 0.000 1.063 364 K CB 0.893 33.404 32.500 0.020 0.000 0.843 364 K HN 0.178 nan 8.250 nan 0.000 0.521 365 S N -0.492 115.241 115.700 0.055 0.000 2.615 365 S HA 0.608 5.077 4.470 -0.002 0.000 0.268 365 S C -1.898 172.797 174.600 0.158 0.000 1.146 365 S CA -0.928 57.314 58.200 0.070 0.000 0.818 365 S CB 1.378 64.593 63.200 0.025 0.000 1.111 365 S HN 0.078 nan 8.310 nan 0.000 0.465 366 F N 0.797 120.710 119.950 -0.062 0.000 2.588 366 F HA 0.697 5.223 4.527 -0.001 0.000 0.314 366 F C -1.062 174.690 175.800 -0.081 0.000 1.134 366 F CA 0.074 58.035 58.000 -0.064 0.000 0.961 366 F CB 2.157 41.104 39.000 -0.088 0.000 1.239 366 F HN 0.818 nan 8.300 nan 0.000 0.448 367 T N 6.699 120.846 114.554 -0.677 0.000 2.841 367 T HA 0.707 5.056 4.350 -0.002 0.000 0.283 367 T C -0.940 173.345 174.700 -0.691 0.000 1.000 367 T CA -0.546 61.231 62.100 -0.539 0.000 0.977 367 T CB 1.630 70.297 68.868 -0.334 0.000 0.979 367 T HN 0.482 nan 8.240 nan 0.000 0.446 368 L N 2.403 123.370 121.223 -0.427 0.000 2.362 368 L HA 0.642 4.981 4.340 -0.002 0.000 0.271 368 L C -0.762 175.915 176.870 -0.321 0.000 1.002 368 L CA -0.898 53.692 54.840 -0.418 0.000 0.818 368 L CB 1.923 43.779 42.059 -0.337 0.000 1.298 368 L HN 0.536 nan 8.230 nan 0.000 0.420 369 D N 1.388 121.531 120.400 -0.428 0.000 2.505 369 D HA 0.281 4.920 4.640 -0.002 0.000 0.250 369 D C -0.546 175.549 176.300 -0.342 0.000 1.164 369 D CA -0.287 53.576 54.000 -0.228 0.000 0.870 369 D CB 1.019 41.681 40.800 -0.229 0.000 1.160 369 D HN 0.209 nan 8.370 nan 0.000 0.549 370 F N 1.793 121.696 119.950 -0.079 0.000 2.668 370 F HA 0.311 4.837 4.527 -0.001 0.000 0.297 370 F C 1.863 177.695 175.800 0.053 0.000 1.124 370 F CA -0.019 57.948 58.000 -0.055 0.000 1.353 370 F CB 0.522 39.422 39.000 -0.166 0.000 0.992 370 F HN 0.646 nan 8.300 nan 0.000 0.524 371 G N 0.863 109.773 108.800 0.182 0.000 2.273 371 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.280 371 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.280 371 G C -0.595 174.430 174.900 0.207 0.000 1.047 371 G CA -0.025 45.181 45.100 0.176 0.000 0.869 371 G HN 0.256 nan 8.290 nan 0.000 0.502 372 D N -0.823 119.717 120.400 0.233 0.000 2.473 372 D HA 0.345 4.984 4.640 -0.002 0.000 0.226 372 D C 0.959 177.368 176.300 0.182 0.000 1.089 372 D CA -0.718 53.418 54.000 0.226 0.000 0.883 372 D CB 0.470 41.429 40.800 0.265 0.000 1.029 372 D HN 0.296 nan 8.370 nan 0.000 0.517 373 Y N 3.454 123.792 120.300 0.063 0.000 2.053 373 Y HA -0.422 4.127 4.550 -0.002 0.000 0.277 373 Y C 1.782 177.688 175.900 0.010 0.000 1.159 373 Y CA 2.095 60.207 58.100 0.020 0.000 1.125 373 Y CB 0.055 38.527 38.460 0.021 0.000 0.969 373 Y HN 0.242 nan 8.280 nan 0.000 0.492 374 Q N 0.544 120.435 119.800 0.151 0.000 1.968 374 Q HA -0.300 4.039 4.340 -0.002 0.000 0.216 374 Q C 1.644 177.573 176.000 -0.119 0.000 1.037 374 Q CA 2.526 58.349 55.803 0.033 0.000 0.889 374 Q CB -0.792 28.025 28.738 0.131 0.000 0.998 374 Q HN 0.765 nan 8.270 nan 0.000 0.417 375 D N -1.235 119.149 120.400 -0.026 0.000 2.360 375 D HA 0.261 4.900 4.640 -0.002 0.000 0.210 375 D C 1.022 177.289 176.300 -0.056 0.000 1.047 375 D CA 0.697 54.686 54.000 -0.018 0.000 0.854 375 D CB 0.005 40.849 40.800 0.074 0.000 0.936 375 D HN 0.407 nan 8.370 nan 0.000 0.514 376 G N -0.050 108.682 108.800 -0.113 0.000 2.527 376 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.227 376 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.227 376 G C -0.691 174.174 174.900 -0.057 0.000 1.291 376 G CA -0.396 44.556 45.100 -0.246 0.000 0.904 376 G HN 0.108 nan 8.290 nan 0.000 0.577 377 Y N -0.650 119.675 120.300 0.041 0.000 2.281 377 Y HA 0.601 5.149 4.550 -0.002 0.000 0.337 377 Y C 0.480 176.458 175.900 0.129 0.000 1.304 377 Y CA -0.591 57.535 58.100 0.044 0.000 1.465 377 Y CB 0.348 38.791 38.460 -0.029 0.000 1.350 377 Y HN 0.672 nan 8.280 nan 0.000 0.575 378 Y N 0.742 121.133 120.300 0.152 0.000 2.376 378 Y HA 0.511 5.060 4.550 -0.002 0.000 0.326 378 Y C -0.656 175.265 175.900 0.035 0.000 0.970 378 Y CA -0.882 57.282 58.100 0.106 0.000 1.248 378 Y CB 1.125 39.617 38.460 0.052 0.000 1.117 378 Y HN 0.508 nan 8.280 nan 0.000 0.476 379 S N 5.920 121.393 115.700 -0.379 0.000 2.500 379 S HA 0.869 5.338 4.470 -0.002 0.000 0.301 379 S C -1.317 173.051 174.600 -0.387 0.000 1.092 379 S CA -0.365 57.630 58.200 -0.341 0.000 1.030 379 S CB 0.611 63.729 63.200 -0.136 0.000 1.031 379 S HN 0.885 nan 8.310 nan 0.000 0.483 380 V N 2.567 122.317 119.914 -0.273 0.000 3.078 380 V HA 0.645 4.764 4.120 -0.002 0.000 0.311 380 V C -0.684 175.399 176.094 -0.019 0.000 1.138 380 V CA -1.028 61.188 62.300 -0.141 0.000 1.007 380 V CB 1.664 33.425 31.823 -0.103 0.000 1.045 380 V HN 0.898 nan 8.190 nan 0.000 0.432 381 Q N 1.335 121.141 119.800 0.009 0.000 2.267 381 Q HA 0.626 4.965 4.340 -0.002 0.000 0.255 381 Q C -0.528 175.503 176.000 0.053 0.000 0.923 381 Q CA 0.247 56.068 55.803 0.030 0.000 0.925 381 Q CB 1.265 30.018 28.738 0.026 0.000 1.195 381 Q HN 1.181 nan 8.270 nan 0.000 0.417 382 T N 0.769 115.355 114.554 0.054 0.000 2.907 382 T HA 0.155 4.504 4.350 -0.002 0.000 0.344 382 T C 0.038 174.763 174.700 0.041 0.000 1.675 382 T CA 0.092 62.226 62.100 0.057 0.000 1.076 382 T CB 1.206 70.112 68.868 0.062 0.000 1.483 382 T HN 0.666 nan 8.240 nan 0.000 0.487 383 T N -0.191 114.384 114.554 0.036 0.000 3.054 383 T HA 0.357 4.706 4.350 -0.002 0.000 0.255 383 T C 0.584 175.289 174.700 0.009 0.000 1.035 383 T CA 0.210 62.324 62.100 0.024 0.000 0.941 383 T CB -0.041 68.841 68.868 0.024 0.000 1.026 383 T HN 0.655 nan 8.240 nan 0.000 0.533 384 E N 0.583 120.783 120.200 -0.000 0.000 2.496 384 E HA 0.299 4.648 4.350 -0.002 0.000 0.200 384 E C 1.924 178.392 176.600 -0.220 0.000 1.016 384 E CA -0.210 56.166 56.400 -0.039 0.000 0.962 384 E CB 0.155 29.912 29.700 0.096 0.000 1.071 384 E HN 0.592 nan 8.360 nan 0.000 0.457 385 G N 1.978 110.669 108.800 -0.182 0.000 2.513 385 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.219 385 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.219 385 G C 1.493 176.136 174.900 -0.429 0.000 1.160 385 G CA 0.670 45.587 45.100 -0.305 0.000 0.767 385 G HN 0.157 nan 8.290 nan 0.000 0.571 386 E N 0.244 120.331 120.200 -0.188 0.000 2.077 386 E HA -0.120 4.229 4.350 -0.002 0.000 0.193 386 E C 2.835 179.293 176.600 -0.237 0.000 0.989 386 E CA 1.127 57.438 56.400 -0.148 0.000 0.800 386 E CB -0.295 29.371 29.700 -0.056 0.000 0.746 386 E HN 0.397 nan 8.360 nan 0.000 0.452 387 Q N 0.479 120.144 119.800 -0.224 0.000 2.061 387 Q HA -0.108 4.231 4.340 -0.002 0.000 0.204 387 Q C 2.346 178.127 176.000 -0.365 0.000 0.984 387 Q CA 1.182 56.878 55.803 -0.178 0.000 0.846 387 Q CB -0.458 28.281 28.738 0.001 0.000 0.902 387 Q HN 0.358 nan 8.270 nan 0.000 0.421 388 I N 0.034 120.161 120.570 -0.739 0.000 2.179 388 I HA -0.290 3.879 4.170 -0.002 0.000 0.242 388 I C 2.191 177.821 176.117 -0.811 0.000 1.088 388 I CA 1.071 61.742 61.300 -1.048 0.000 1.357 388 I CB -0.574 36.500 38.000 -1.544 0.000 1.051 388 I HN 0.173 nan 8.210 nan 0.000 0.409 389 A N 0.135 122.456 122.820 -0.833 0.000 1.940 389 A HA -0.297 4.022 4.320 -0.002 0.000 0.219 389 A C 2.233 179.510 177.584 -0.512 0.000 1.176 389 A CA 1.909 53.548 52.037 -0.663 0.000 0.631 389 A CB -0.630 18.180 19.000 -0.316 0.000 0.814 389 A HN 0.422 nan 8.150 nan 0.000 0.446 390 Q N -0.812 118.782 119.800 -0.342 0.000 2.167 390 Q HA 0.048 4.387 4.340 -0.002 0.000 0.202 390 Q C 2.032 177.853 176.000 -0.299 0.000 0.970 390 Q CA 0.944 56.601 55.803 -0.243 0.000 0.855 390 Q CB -0.213 28.426 28.738 -0.164 0.000 0.911 390 Q HN 0.687 nan 8.270 nan 0.000 0.438 391 L N -0.111 120.907 121.223 -0.343 0.000 2.027 391 L HA -0.169 4.170 4.340 -0.002 0.000 0.206 391 L C 1.971 178.563 176.870 -0.463 0.000 1.074 391 L CA 1.214 55.804 54.840 -0.418 0.000 0.745 391 L CB -0.209 41.694 42.059 -0.261 0.000 0.898 391 L HN 0.350 nan 8.230 nan 0.000 0.433 392 I N -0.324 120.036 120.570 -0.350 0.000 2.179 392 I HA -0.286 3.883 4.170 -0.002 0.000 0.242 392 I C 2.788 178.755 176.117 -0.249 0.000 1.088 392 I CA 1.187 62.335 61.300 -0.253 0.000 1.357 392 I CB -0.533 37.225 38.000 -0.404 0.000 1.051 392 I HN 0.245 nan 8.210 nan 0.000 0.409 393 A N 1.066 123.669 122.820 -0.363 0.000 1.908 393 A HA -0.173 4.146 4.320 -0.002 0.000 0.218 393 A C 2.424 179.972 177.584 -0.062 0.000 1.181 393 A CA 2.091 54.039 52.037 -0.148 0.000 0.627 393 A CB -1.465 17.499 19.000 -0.060 0.000 0.818 393 A HN 0.486 nan 8.150 nan 0.000 0.445 394 G N -2.093 106.617 108.800 -0.150 0.000 2.422 394 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.218 394 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.218 394 G C 1.515 176.402 174.900 -0.020 0.000 1.140 394 G CA 1.033 46.059 45.100 -0.124 0.000 0.775 394 G HN 0.653 nan 8.290 nan 0.000 0.545 395 Y N 0.787 121.068 120.300 -0.032 0.000 2.220 395 Y HA -0.018 4.531 4.550 -0.002 0.000 0.291 395 Y C 2.791 178.695 175.900 0.007 0.000 1.129 395 Y CA 0.793 58.884 58.100 -0.014 0.000 1.161 395 Y CB -0.067 38.380 38.460 -0.021 0.000 0.997 395 Y HN 0.260 nan 8.280 nan 0.000 0.522 396 I N -2.459 118.217 120.570 0.177 0.000 2.830 396 I HA -0.155 4.014 4.170 -0.002 0.000 0.263 396 I C 1.269 177.452 176.117 0.110 0.000 1.230 396 I CA 1.084 62.465 61.300 0.135 0.000 1.480 396 I CB -0.353 37.730 38.000 0.139 0.000 1.095 396 I HN 0.074 nan 8.210 nan 0.000 0.455 397 D N 1.986 122.444 120.400 0.097 0.000 2.218 397 D HA -0.093 4.546 4.640 -0.002 0.000 0.204 397 D C 2.165 178.506 176.300 0.069 0.000 0.976 397 D CA 1.411 55.455 54.000 0.075 0.000 0.853 397 D CB 0.142 40.975 40.800 0.055 0.000 0.939 397 D HN 0.543 nan 8.370 nan 0.000 0.481 398 I N 0.385 121.005 120.570 0.082 0.000 2.810 398 I HA -0.045 4.124 4.170 -0.002 0.000 0.262 398 I C 2.432 178.584 176.117 0.059 0.000 1.131 398 I CA 0.302 61.643 61.300 0.068 0.000 1.453 398 I CB -0.046 38.000 38.000 0.075 0.000 1.161 398 I HN -0.066 nan 8.210 nan 0.000 0.444 399 I N -0.783 119.828 120.570 0.068 0.000 2.584 399 I HA 0.031 4.200 4.170 -0.002 0.000 0.255 399 I C 1.230 177.383 176.117 0.060 0.000 1.145 399 I CA 0.627 61.961 61.300 0.057 0.000 1.462 399 I CB -0.083 37.951 38.000 0.057 0.000 1.102 399 I HN -0.037 nan 8.210 nan 0.000 0.433 400 L N 0.000 121.265 121.223 0.070 0.000 2.949 400 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 400 L CA 0.000 54.880 54.840 0.066 0.000 0.813 400 L CB 0.000 42.106 42.059 0.079 0.000 0.961 400 L HN 0.000 nan 8.230 nan 0.000 0.502