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 1yfo_1_A DATA FIRST_RESID 208 DATA SEQUENCE KYPPLPVDKL EEEINRRMAD DNKLFREEFN ALPACPIQAT CEAASKEENK DATA SEQUENCE EKNRYVNILP YDHSRVHLTP VEGVPDSDYI NASFINGYQE KNKFIAAQGP DATA SEQUENCE KEETVNDFWR MIWEQNTATI VMVTNLKERK ECKCAQYWPD QGCWTYGNVR DATA SEQUENCE VSVEDVTVLV DYTVRKFCIQ QXXXXXXXXX QRLITQFHFT SWPDFGVPFT DATA SEQUENCE PIGMLKFLKK VKACNPQYAG AIVVHCSAGV GRTGTFVVID AMLDMMHSER DATA SEQUENCE KVDVYGFVSR IRAQRCQMVQ TDMQYVFIYQ ALLEHYLY 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 208 K HA 0.000 nan 4.320 nan 0.000 0.191 208 K C 0.000 176.138 176.600 -0.770 0.000 0.988 208 K CA 0.000 55.989 56.287 -0.496 0.000 0.838 208 K CB 0.000 32.357 32.500 -0.239 0.000 1.064 209 Y N 4.061 124.242 120.300 -0.198 0.000 2.748 209 Y HA 0.315 5.130 4.550 0.441 0.000 0.359 209 Y C -2.119 173.798 175.900 0.029 0.000 1.030 209 Y CA -1.981 56.036 58.100 -0.138 0.000 1.169 209 Y CB 0.608 38.856 38.460 -0.352 0.000 1.127 209 Y HN 0.397 nan 8.280 nan 0.000 0.644 210 P HA 0.173 nan 4.420 nan 0.000 0.272 210 P C -2.576 174.811 177.300 0.144 0.000 1.230 210 P CA -1.488 61.682 63.100 0.117 0.000 0.788 210 P CB 0.258 31.990 31.700 0.053 0.000 0.949 211 P HA 0.088 nan 4.420 nan 0.000 0.265 211 P C -0.579 176.765 177.300 0.073 0.000 1.193 211 P CA 0.529 63.691 63.100 0.103 0.000 0.765 211 P CB 0.204 31.952 31.700 0.079 0.000 0.823 212 L N 5.875 127.136 121.223 0.064 0.000 2.264 212 L HA 0.375 4.979 4.340 0.440 0.000 0.289 212 L C -2.130 174.729 176.870 -0.019 0.000 1.044 212 L CA -2.377 52.486 54.840 0.039 0.000 0.807 212 L CB 1.176 43.282 42.059 0.079 0.000 1.192 212 L HN 0.152 nan 8.230 nan 0.000 0.425 213 P HA -0.026 nan 4.420 nan 0.000 0.268 213 P C 1.098 178.329 177.300 -0.116 0.000 1.205 213 P CA -0.350 62.719 63.100 -0.052 0.000 0.771 213 P CB 0.843 32.528 31.700 -0.025 0.000 0.858 214 V N 0.748 120.546 119.914 -0.194 0.000 2.453 214 V HA -0.293 4.091 4.120 0.440 0.000 0.252 214 V C 1.339 177.200 176.094 -0.390 0.000 1.068 214 V CA 2.389 64.420 62.300 -0.448 0.000 1.070 214 V CB -1.759 29.683 31.823 -0.635 0.000 0.664 214 V HN 0.505 nan 8.190 nan 0.000 0.461 215 D N 0.364 120.692 120.400 -0.120 0.000 2.350 215 D HA -0.141 4.764 4.640 0.440 0.000 0.216 215 D C 1.854 178.154 176.300 -0.001 0.000 0.968 215 D CA 1.306 55.310 54.000 0.007 0.000 0.894 215 D CB -0.271 40.555 40.800 0.043 0.000 0.909 215 D HN 0.603 nan 8.370 nan 0.000 0.520 216 K N -0.613 119.763 120.400 -0.039 0.000 2.402 216 K HA 0.172 4.756 4.320 0.440 0.000 0.204 216 K C 1.284 177.875 176.600 -0.015 0.000 1.056 216 K CA -0.299 55.979 56.287 -0.014 0.000 1.069 216 K CB 0.243 32.739 32.500 -0.007 0.000 0.888 216 K HN 0.024 nan 8.250 nan 0.000 0.546 217 L N 2.099 123.285 121.223 -0.061 0.000 1.976 217 L HA -0.131 4.473 4.340 0.440 0.000 0.209 217 L C 2.084 178.975 176.870 0.035 0.000 1.071 217 L CA 2.054 56.876 54.840 -0.031 0.000 0.746 217 L CB -0.421 41.539 42.059 -0.164 0.000 0.890 217 L HN 0.284 nan 8.230 nan 0.000 0.432 218 E N -0.484 119.741 120.200 0.041 0.000 2.038 218 E HA -0.315 4.299 4.350 0.440 0.000 0.195 218 E C 2.010 178.635 176.600 0.042 0.000 1.000 218 E CA 1.671 58.111 56.400 0.068 0.000 0.803 218 E CB -0.209 29.547 29.700 0.093 0.000 0.750 218 E HN 0.792 nan 8.360 nan 0.000 0.448 219 E N 0.060 120.275 120.200 0.026 0.000 2.110 219 E HA -0.229 4.386 4.350 0.440 0.000 0.193 219 E C 1.977 178.564 176.600 -0.022 0.000 0.988 219 E CA 1.179 57.581 56.400 0.004 0.000 0.804 219 E CB -0.188 29.513 29.700 0.003 0.000 0.745 219 E HN 0.180 nan 8.360 nan 0.000 0.458 220 E N 0.880 121.068 120.200 -0.019 0.000 2.106 220 E HA -0.100 4.514 4.350 0.440 0.000 0.192 220 E C 2.218 178.733 176.600 -0.142 0.000 0.984 220 E CA 0.792 57.154 56.400 -0.064 0.000 0.806 220 E CB -0.139 29.552 29.700 -0.014 0.000 0.750 220 E HN 0.466 nan 8.360 nan 0.000 0.458 221 I N 1.620 122.170 120.570 -0.033 0.000 2.179 221 I HA -0.286 4.148 4.170 0.440 0.000 0.242 221 I C 2.041 178.126 176.117 -0.053 0.000 1.088 221 I CA 0.866 62.180 61.300 0.023 0.000 1.357 221 I CB -0.299 37.814 38.000 0.188 0.000 1.051 221 I HN 0.055 nan 8.210 nan 0.000 0.409 222 N N 0.771 119.456 118.700 -0.025 0.000 2.104 222 N HA -0.226 4.778 4.740 0.440 0.000 0.190 222 N C 1.907 177.367 175.510 -0.084 0.000 1.024 222 N CA 1.241 54.274 53.050 -0.028 0.000 0.853 222 N CB -0.478 38.003 38.487 -0.010 0.000 1.008 222 N HN 0.353 nan 8.380 nan 0.000 0.424 223 R N 1.325 121.753 120.500 -0.119 0.000 2.081 223 R HA -0.007 4.597 4.340 0.440 0.000 0.235 223 R C 1.818 177.980 176.300 -0.229 0.000 1.131 223 R CA 1.224 57.240 56.100 -0.140 0.000 0.960 223 R CB 0.045 30.270 30.300 -0.124 0.000 0.856 223 R HN 0.189 nan 8.270 nan 0.000 0.436 224 R N -0.528 119.709 120.500 -0.438 0.000 2.240 224 R HA 0.081 4.685 4.340 0.440 0.000 0.203 224 R C 2.096 178.072 176.300 -0.539 0.000 1.011 224 R CA 0.904 56.557 56.100 -0.744 0.000 1.007 224 R CB 0.039 29.325 30.300 -1.690 0.000 0.911 224 R HN 0.298 nan 8.270 nan 0.000 0.468 225 M N 0.506 119.956 119.600 -0.251 0.000 2.447 225 M HA 0.119 4.863 4.480 0.440 0.000 0.264 225 M C 0.818 177.123 176.300 0.007 0.000 1.095 225 M CA 0.003 55.325 55.300 0.037 0.000 1.125 225 M CB 0.209 32.878 32.600 0.116 0.000 1.389 225 M HN 0.044 nan 8.290 nan 0.000 0.459 226 A N 1.225 124.018 122.820 -0.045 0.000 2.507 226 A HA 0.010 4.595 4.320 0.440 0.000 0.235 226 A C 0.210 177.787 177.584 -0.011 0.000 1.070 226 A CA 0.039 52.060 52.037 -0.025 0.000 0.768 226 A CB -0.070 18.905 19.000 -0.041 0.000 1.011 226 A HN 0.628 nan 8.150 nan 0.000 0.502 227 D N 0.187 120.587 120.400 0.001 0.000 2.705 227 D HA -0.160 4.744 4.640 0.440 0.000 0.240 227 D C 0.072 176.384 176.300 0.021 0.000 1.137 227 D CA 2.020 56.025 54.000 0.008 0.000 0.677 227 D CB -1.321 39.480 40.800 0.002 0.000 1.049 227 D HN 0.900 nan 8.370 nan 0.000 0.427 228 D N 0.263 120.681 120.400 0.030 0.000 2.812 228 D HA -0.264 4.640 4.640 0.440 0.000 0.237 228 D C -0.106 176.232 176.300 0.063 0.000 1.162 228 D CA 1.510 55.536 54.000 0.043 0.000 0.740 228 D CB -1.608 39.213 40.800 0.035 0.000 1.000 228 D HN 0.673 nan 8.370 nan 0.000 0.416 229 N N -1.009 117.741 118.700 0.085 0.000 2.708 229 N HA -0.327 4.677 4.740 0.440 0.000 0.249 229 N C 1.296 176.874 175.510 0.114 0.000 1.097 229 N CA 1.099 54.238 53.050 0.148 0.000 0.710 229 N CB -0.335 38.271 38.487 0.199 0.000 1.032 229 N HN 0.637 nan 8.380 nan 0.000 0.551 230 K N 0.887 121.318 120.400 0.052 0.000 2.001 230 K HA -0.172 4.412 4.320 0.440 0.000 0.214 230 K C 1.587 178.213 176.600 0.044 0.000 1.050 230 K CA 1.618 57.929 56.287 0.041 0.000 0.934 230 K CB -0.110 32.400 32.500 0.016 0.000 0.718 230 K HN 0.384 nan 8.250 nan 0.000 0.443 231 L N -0.032 121.182 121.223 -0.014 0.000 2.083 231 L HA -0.158 4.447 4.340 0.440 0.000 0.209 231 L C 2.542 179.427 176.870 0.025 0.000 1.083 231 L CA 0.871 55.695 54.840 -0.027 0.000 0.752 231 L CB -0.465 41.516 42.059 -0.130 0.000 0.899 231 L HN 0.165 nan 8.230 nan 0.000 0.433 232 F N 0.484 120.435 119.950 0.002 0.000 2.134 232 F HA -0.192 4.600 4.527 0.442 0.000 0.299 232 F C 2.817 178.649 175.800 0.053 0.000 1.097 232 F CA 1.359 59.372 58.000 0.021 0.000 1.264 232 F CB -0.606 38.403 39.000 0.015 0.000 1.001 232 F HN -0.033 nan 8.300 nan 0.000 0.479 233 R N 0.550 121.197 120.500 0.245 0.000 2.075 233 R HA -0.139 4.465 4.340 0.440 0.000 0.232 233 R C 2.065 178.455 176.300 0.149 0.000 1.126 233 R CA 1.663 57.867 56.100 0.172 0.000 0.963 233 R CB -0.275 30.100 30.300 0.125 0.000 0.858 233 R HN 0.293 nan 8.270 nan 0.000 0.435 234 E N -0.076 120.192 120.200 0.113 0.000 2.077 234 E HA -0.242 4.372 4.350 0.440 0.000 0.193 234 E C 1.853 178.479 176.600 0.043 0.000 0.989 234 E CA 1.416 57.873 56.400 0.095 0.000 0.800 234 E CB -0.054 29.715 29.700 0.115 0.000 0.746 234 E HN 0.474 nan 8.360 nan 0.000 0.452 235 E N 0.278 120.441 120.200 -0.062 0.000 2.051 235 E HA -0.213 4.401 4.350 0.440 0.000 0.192 235 E C 1.880 178.329 176.600 -0.252 0.000 0.991 235 E CA 0.906 57.044 56.400 -0.438 0.000 0.799 235 E CB -0.135 29.316 29.700 -0.414 0.000 0.748 235 E HN 0.181 nan 8.360 nan 0.000 0.449 236 F N 1.888 121.582 119.950 -0.428 0.000 2.134 236 F HA -0.187 4.604 4.527 0.439 0.000 0.299 236 F C 1.848 177.511 175.800 -0.228 0.000 1.097 236 F CA 1.593 59.246 58.000 -0.578 0.000 1.264 236 F CB -0.186 38.518 39.000 -0.494 0.000 1.001 236 F HN 0.048 nan 8.300 nan 0.000 0.479 237 N N 0.574 119.226 118.700 -0.079 0.000 2.331 237 N HA -0.043 4.962 4.740 0.440 0.000 0.180 237 N C 1.838 177.305 175.510 -0.071 0.000 1.019 237 N CA 1.145 54.141 53.050 -0.090 0.000 0.881 237 N CB -0.650 37.861 38.487 0.040 0.000 0.972 237 N HN 0.388 nan 8.380 nan 0.000 0.435 238 A N 0.505 123.326 122.820 0.002 0.000 2.168 238 A HA 0.068 4.652 4.320 0.440 0.000 0.215 238 A C 0.950 178.645 177.584 0.186 0.000 1.152 238 A CA 0.063 52.176 52.037 0.126 0.000 0.716 238 A CB -0.362 18.779 19.000 0.234 0.000 0.794 238 A HN 0.190 nan 8.150 nan 0.000 0.465 239 L N 2.093 123.330 121.223 0.024 0.000 2.455 239 L HA 0.177 4.781 4.340 0.440 0.000 0.272 239 L C -1.768 175.024 176.870 -0.130 0.000 1.174 239 L CA -1.597 53.175 54.840 -0.113 0.000 0.869 239 L CB 0.684 42.533 42.059 -0.350 0.000 1.130 239 L HN 0.198 nan 8.230 nan 0.000 0.474 240 P HA 0.044 nan 4.420 nan 0.000 0.271 240 P C 0.061 177.309 177.300 -0.086 0.000 1.216 240 P CA -0.315 62.745 63.100 -0.067 0.000 0.771 240 P CB 1.398 33.070 31.700 -0.047 0.000 0.864 241 A N 2.656 125.439 122.820 -0.061 0.000 1.978 241 A HA -0.090 4.495 4.320 0.440 0.000 0.220 241 A C 1.051 178.639 177.584 0.005 0.000 1.170 241 A CA 1.362 53.375 52.037 -0.040 0.000 0.636 241 A CB -0.644 18.347 19.000 -0.015 0.000 0.810 241 A HN 0.702 nan 8.150 nan 0.000 0.448 242 C N -1.091 118.208 119.300 -0.002 0.000 3.018 242 C HA 0.454 5.178 4.460 0.440 0.000 0.413 242 C C -2.038 172.933 174.990 -0.030 0.000 1.015 242 C CA -0.583 58.442 59.018 0.012 0.000 1.233 242 C CB 1.287 29.042 27.740 0.025 0.000 1.630 242 C HN 0.310 nan 8.230 nan 0.000 0.532 243 P HA 0.056 nan 4.420 nan 0.000 0.226 243 P C 0.178 177.444 177.300 -0.056 0.000 1.153 243 P CA 1.070 64.143 63.100 -0.044 0.000 0.777 243 P CB 0.053 31.725 31.700 -0.048 0.000 0.794 244 I N -4.986 115.534 120.570 -0.083 0.000 3.206 244 I HA 0.505 4.939 4.170 0.440 0.000 0.313 244 I C -0.513 175.509 176.117 -0.158 0.000 1.103 244 I CA -1.646 59.584 61.300 -0.117 0.000 0.985 244 I CB 0.681 38.594 38.000 -0.145 0.000 1.240 244 I HN -0.418 nan 8.210 nan 0.000 0.464 245 Q N 1.906 121.609 119.800 -0.161 0.000 2.279 245 Q HA 0.769 5.373 4.340 0.440 0.000 0.256 245 Q C -0.569 175.286 176.000 -0.242 0.000 0.937 245 Q CA -0.249 55.455 55.803 -0.166 0.000 0.933 245 Q CB 1.487 30.158 28.738 -0.112 0.000 1.189 245 Q HN 0.940 nan 8.270 nan 0.000 0.417 246 A N 2.035 124.676 122.820 -0.298 0.000 2.485 246 A HA 0.894 5.479 4.320 0.440 0.000 0.292 246 A C -0.495 176.991 177.584 -0.163 0.000 1.147 246 A CA -0.520 51.307 52.037 -0.351 0.000 0.750 246 A CB 1.638 20.099 19.000 -0.898 0.000 1.331 246 A HN 0.686 nan 8.150 nan 0.000 0.419 247 T N -3.400 111.144 114.554 -0.017 0.000 2.906 247 T HA 0.540 5.154 4.350 0.440 0.000 0.295 247 T C -0.414 174.407 174.700 0.201 0.000 1.075 247 T CA -0.516 61.633 62.100 0.081 0.000 1.005 247 T CB 1.240 70.144 68.868 0.060 0.000 1.136 247 T HN 0.810 nan 8.240 nan 0.000 0.498 248 C N 1.325 120.724 119.300 0.166 0.000 2.913 248 C HA 0.360 5.084 4.460 0.440 0.000 0.246 248 C C 1.880 176.914 174.990 0.074 0.000 1.857 248 C CA -0.556 58.558 59.018 0.160 0.000 1.690 248 C CB -1.658 26.178 27.740 0.160 0.000 3.235 248 C HN 1.052 nan 8.230 nan 0.000 0.475 249 E N 2.265 122.502 120.200 0.062 0.000 2.049 249 E HA -0.248 4.367 4.350 0.440 0.000 0.198 249 E C 2.341 178.925 176.600 -0.026 0.000 1.007 249 E CA 1.789 58.201 56.400 0.020 0.000 0.809 249 E CB -0.037 29.682 29.700 0.031 0.000 0.749 249 E HN 0.721 nan 8.360 nan 0.000 0.450 250 A N 1.304 124.116 122.820 -0.012 0.000 1.908 250 A HA -0.151 4.434 4.320 0.440 0.000 0.218 250 A C 2.365 179.744 177.584 -0.342 0.000 1.181 250 A CA 1.862 53.849 52.037 -0.084 0.000 0.627 250 A CB -0.647 18.377 19.000 0.041 0.000 0.818 250 A HN 0.310 nan 8.150 nan 0.000 0.445 251 A N -1.007 121.662 122.820 -0.253 0.000 2.014 251 A HA 0.074 4.658 4.320 0.440 0.000 0.218 251 A C 2.164 179.580 177.584 -0.280 0.000 1.163 251 A CA 1.599 53.389 52.037 -0.411 0.000 0.652 251 A CB -0.450 18.563 19.000 0.022 0.000 0.808 251 A HN 0.416 nan 8.150 nan 0.000 0.449 252 S N -0.076 115.532 115.700 -0.154 0.000 2.593 252 S HA 0.081 4.815 4.470 0.440 0.000 0.217 252 S C 0.585 175.119 174.600 -0.109 0.000 0.966 252 S CA -0.007 58.135 58.200 -0.096 0.000 0.914 252 S CB -0.044 63.133 63.200 -0.038 0.000 0.776 252 S HN 0.531 nan 8.310 nan 0.000 0.523 253 K N 1.984 122.287 120.400 -0.162 0.000 2.401 253 K HA 0.079 4.663 4.320 0.440 0.000 0.278 253 K C 1.002 177.535 176.600 -0.113 0.000 1.018 253 K CA -0.175 56.036 56.287 -0.127 0.000 0.981 253 K CB 0.431 32.846 32.500 -0.141 0.000 0.933 253 K HN 0.034 nan 8.250 nan 0.000 0.477 254 E N 2.720 122.879 120.200 -0.070 0.000 2.086 254 E HA -0.260 4.354 4.350 0.440 0.000 0.200 254 E C 1.431 177.998 176.600 -0.054 0.000 1.012 254 E CA 1.663 58.032 56.400 -0.052 0.000 0.812 254 E CB 0.222 29.902 29.700 -0.033 0.000 0.743 254 E HN 0.614 nan 8.360 nan 0.000 0.453 255 E N -0.019 120.148 120.200 -0.056 0.000 2.338 255 E HA -0.136 4.478 4.350 0.440 0.000 0.197 255 E C 0.970 177.536 176.600 -0.057 0.000 1.007 255 E CA 0.680 57.054 56.400 -0.044 0.000 0.849 255 E CB -0.278 29.404 29.700 -0.030 0.000 0.774 255 E HN 0.158 nan 8.360 nan 0.000 0.506 256 N N 0.784 119.412 118.700 -0.121 0.000 2.203 256 N HA 0.052 5.056 4.740 0.440 0.000 0.207 256 N C 1.234 176.666 175.510 -0.129 0.000 1.130 256 N CA 0.073 53.020 53.050 -0.170 0.000 0.861 256 N CB 0.529 38.710 38.487 -0.510 0.000 1.005 256 N HN 0.206 nan 8.380 nan 0.000 0.507 257 K N 1.337 121.683 120.400 -0.089 0.000 2.097 257 K HA -0.020 4.564 4.320 0.440 0.000 0.206 257 K C 1.137 177.718 176.600 -0.031 0.000 1.049 257 K CA 1.159 57.411 56.287 -0.058 0.000 0.933 257 K CB 0.206 32.679 32.500 -0.045 0.000 0.717 257 K HN 0.143 nan 8.250 nan 0.000 0.442 258 E N -0.226 119.962 120.200 -0.021 0.000 2.502 258 E HA -0.061 4.553 4.350 0.440 0.000 0.194 258 E C 0.827 177.425 176.600 -0.003 0.000 1.062 258 E CA 0.363 56.754 56.400 -0.016 0.000 0.867 258 E CB 0.362 30.055 29.700 -0.012 0.000 0.888 258 E HN 0.231 nan 8.360 nan 0.000 0.510 259 K N 0.348 120.766 120.400 0.030 0.000 2.404 259 K HA 0.090 4.674 4.320 0.440 0.000 0.194 259 K C 0.130 176.774 176.600 0.074 0.000 1.023 259 K CA 0.054 56.389 56.287 0.079 0.000 1.094 259 K CB 0.389 33.012 32.500 0.206 0.000 0.841 259 K HN -0.026 nan 8.250 nan 0.000 0.523 260 N N 0.684 119.404 118.700 0.035 0.000 2.361 260 N HA 0.174 5.178 4.740 0.440 0.000 0.302 260 N C 0.190 175.643 175.510 -0.095 0.000 1.074 260 N CA -0.248 52.806 53.050 0.007 0.000 0.850 260 N CB 1.836 40.347 38.487 0.039 0.000 1.228 260 N HN -0.070 nan 8.380 nan 0.000 0.491 261 R N 0.808 121.197 120.500 -0.185 0.000 2.100 261 R HA 0.083 4.687 4.340 0.440 0.000 0.220 261 R C -0.253 175.668 176.300 -0.631 0.000 1.091 261 R CA 1.238 57.056 56.100 -0.469 0.000 0.986 261 R CB 0.259 30.171 30.300 -0.648 0.000 0.888 261 R HN 0.527 nan 8.270 nan 0.000 0.444 262 Y N -1.448 118.846 120.300 -0.010 0.000 2.477 262 Y HA 0.132 4.948 4.550 0.444 0.000 0.347 262 Y C 0.912 176.811 175.900 -0.003 0.000 0.981 262 Y CA -1.106 56.990 58.100 -0.007 0.000 1.033 262 Y CB 1.741 40.196 38.460 -0.009 0.000 1.245 262 Y HN -0.267 nan 8.280 nan 0.000 0.455 263 V N -0.910 119.093 119.914 0.148 0.000 2.759 263 V HA -0.188 4.196 4.120 0.440 0.000 0.256 263 V C 1.222 177.363 176.094 0.078 0.000 1.080 263 V CA 2.123 64.472 62.300 0.082 0.000 1.101 263 V CB -0.350 31.507 31.823 0.056 0.000 0.698 263 V HN 0.940 nan 8.190 nan 0.000 0.477 264 N N 0.280 119.036 118.700 0.094 0.000 2.299 264 N HA 0.069 5.073 4.740 0.440 0.000 0.187 264 N C 0.583 176.119 175.510 0.044 0.000 1.099 264 N CA 0.190 53.273 53.050 0.056 0.000 0.867 264 N CB 0.091 38.598 38.487 0.033 0.000 0.974 264 N HN 0.474 nan 8.380 nan 0.000 0.477 265 I N 2.578 123.195 120.570 0.078 0.000 2.317 265 I HA 0.354 4.789 4.170 0.440 0.000 0.286 265 I C -0.377 175.762 176.117 0.036 0.000 1.119 265 I CA -0.427 60.901 61.300 0.047 0.000 1.228 265 I CB -0.163 37.899 38.000 0.103 0.000 1.476 265 I HN -0.016 nan 8.210 nan 0.000 0.514 266 L N 6.802 128.020 121.223 -0.009 0.000 2.342 266 L HA 0.622 5.227 4.340 0.440 0.000 0.271 266 L C -2.274 174.530 176.870 -0.109 0.000 1.008 266 L CA -1.800 53.040 54.840 -0.000 0.000 0.818 266 L CB 2.373 44.456 42.059 0.041 0.000 1.296 266 L HN 0.202 nan 8.230 nan 0.000 0.427 267 P HA 0.153 nan 4.420 nan 0.000 0.278 267 P C -1.411 175.856 177.300 -0.055 0.000 1.238 267 P CA -0.350 62.655 63.100 -0.160 0.000 0.794 267 P CB 0.633 32.276 31.700 -0.096 0.000 0.955 268 Y N 0.695 120.992 120.300 -0.006 0.000 2.336 268 Y HA 0.028 4.844 4.550 0.443 0.000 0.331 268 Y C 1.946 177.848 175.900 0.003 0.000 1.211 268 Y CA -0.117 57.996 58.100 0.023 0.000 1.346 268 Y CB -0.202 38.280 38.460 0.036 0.000 1.271 268 Y HN 0.379 nan 8.280 nan 0.000 0.538 269 D N 0.374 120.939 120.400 0.277 0.000 2.123 269 D HA -0.217 4.687 4.640 0.440 0.000 0.196 269 D C 2.027 178.464 176.300 0.228 0.000 0.992 269 D CA 1.916 56.039 54.000 0.205 0.000 0.833 269 D CB -0.210 40.707 40.800 0.195 0.000 0.954 269 D HN 0.795 nan 8.370 nan 0.000 0.455 270 H N 0.367 119.548 119.070 0.184 0.000 2.457 270 H HA 0.028 4.849 4.556 0.443 0.000 0.294 270 H C 1.448 176.905 175.328 0.214 0.000 1.064 270 H CA 1.636 57.786 56.048 0.171 0.000 1.330 270 H CB -0.166 29.656 29.762 0.100 0.000 1.395 270 H HN 0.131 nan 8.280 nan 0.000 0.541 271 S N 0.595 116.075 115.700 -0.367 0.000 2.559 271 S HA 0.118 4.852 4.470 0.440 0.000 0.226 271 S C 0.969 175.623 174.600 0.089 0.000 1.000 271 S CA -0.767 57.367 58.200 -0.110 0.000 0.948 271 S CB 0.181 63.220 63.200 -0.269 0.000 0.870 271 S HN 0.545 nan 8.310 nan 0.000 0.497 272 R N 1.119 121.638 120.500 0.032 0.000 2.643 272 R HA 0.415 5.019 4.340 0.440 0.000 0.270 272 R C -0.756 175.537 176.300 -0.010 0.000 1.061 272 R CA -0.539 55.521 56.100 -0.067 0.000 1.107 272 R CB 0.172 30.392 30.300 -0.133 0.000 0.999 272 R HN 0.020 nan 8.270 nan 0.000 0.460 273 V N 4.424 124.197 119.914 -0.235 0.000 2.427 273 V HA 0.060 4.444 4.120 0.440 0.000 0.268 273 V C 0.512 176.550 176.094 -0.093 0.000 1.046 273 V CA -0.165 61.996 62.300 -0.232 0.000 0.970 273 V CB 0.117 31.599 31.823 -0.570 0.000 1.001 273 V HN 0.697 nan 8.190 nan 0.000 0.476 274 H N 5.422 124.510 119.070 0.031 0.000 2.548 274 H HA 0.462 5.282 4.556 0.440 0.000 0.331 274 H C -0.401 174.940 175.328 0.022 0.000 1.093 274 H CA -0.480 55.589 56.048 0.036 0.000 1.367 274 H CB 1.551 31.362 29.762 0.081 0.000 1.455 274 H HN 0.436 nan 8.280 nan 0.000 0.519 275 L N 1.987 123.273 121.223 0.105 0.000 2.331 275 L HA 0.208 4.812 4.340 0.440 0.000 0.275 275 L C 0.587 177.517 176.870 0.100 0.000 1.022 275 L CA -0.821 54.064 54.840 0.074 0.000 0.812 275 L CB 1.597 43.672 42.059 0.026 0.000 1.257 275 L HN 0.567 nan 8.230 nan 0.000 0.435 276 T N 2.904 117.515 114.554 0.094 0.000 2.784 276 T HA 0.140 4.754 4.350 0.440 0.000 0.291 276 T C -2.305 172.441 174.700 0.078 0.000 0.942 276 T CA -0.741 61.412 62.100 0.088 0.000 1.161 276 T CB 0.235 69.156 68.868 0.089 0.000 0.885 276 T HN 0.289 nan 8.240 nan 0.000 0.534 277 P HA 0.067 nan 4.420 nan 0.000 0.261 277 P C -0.391 176.941 177.300 0.054 0.000 1.183 277 P CA -0.220 62.919 63.100 0.065 0.000 0.761 277 P CB 0.305 32.042 31.700 0.063 0.000 0.785 278 V N 4.054 123.998 119.914 0.050 0.000 2.521 278 V HA -0.008 4.376 4.120 0.440 0.000 0.286 278 V C 1.011 177.125 176.094 0.033 0.000 1.034 278 V CA -0.100 62.224 62.300 0.040 0.000 1.045 278 V CB 0.131 31.977 31.823 0.039 0.000 0.974 278 V HN 0.577 nan 8.190 nan 0.000 0.480 279 E N 3.567 123.783 120.200 0.027 0.000 2.480 279 E HA 0.261 4.875 4.350 0.440 0.000 0.258 279 E C 1.264 177.875 176.600 0.019 0.000 0.984 279 E CA 0.929 57.343 56.400 0.022 0.000 0.930 279 E CB 0.113 29.824 29.700 0.018 0.000 0.936 279 E HN 1.003 nan 8.360 nan 0.000 0.466 280 G N 2.757 111.569 108.800 0.019 0.000 2.234 280 G HA2 -0.256 3.968 3.960 0.440 0.000 0.235 280 G HA3 -0.256 3.968 3.960 0.440 0.000 0.235 280 G C -0.019 174.893 174.900 0.020 0.000 0.997 280 G CA 0.061 45.170 45.100 0.016 0.000 0.623 280 G HN 0.542 nan 8.290 nan 0.000 0.514 281 V N 2.713 122.642 119.914 0.025 0.000 2.284 281 V HA 0.464 4.848 4.120 0.440 0.000 0.274 281 V C -1.950 174.165 176.094 0.034 0.000 1.023 281 V CA -1.508 60.809 62.300 0.029 0.000 0.808 281 V CB 1.519 33.362 31.823 0.034 0.000 1.035 281 V HN 0.125 nan 8.190 nan 0.000 0.445 282 P HA 0.278 nan 4.420 nan 0.000 0.272 282 P C 0.308 177.631 177.300 0.039 0.000 1.223 282 P CA 0.100 63.220 63.100 0.033 0.000 0.784 282 P CB 0.376 32.090 31.700 0.024 0.000 0.923 283 D N -0.569 119.859 120.400 0.047 0.000 3.028 283 D HA -0.147 4.757 4.640 0.440 0.000 0.207 283 D C 0.484 176.836 176.300 0.087 0.000 1.100 283 D CA 1.490 55.525 54.000 0.058 0.000 0.995 283 D CB -1.517 39.302 40.800 0.032 0.000 1.108 283 D HN 0.536 nan 8.370 nan 0.000 0.421 284 S N 0.185 115.931 115.700 0.076 0.000 2.660 284 S HA -0.056 4.678 4.470 0.440 0.000 0.223 284 S C 1.269 175.917 174.600 0.080 0.000 0.963 284 S CA 0.630 58.876 58.200 0.077 0.000 0.932 284 S CB 0.120 63.356 63.200 0.061 0.000 0.775 284 S HN 0.418 nan 8.310 nan 0.000 0.531 285 D N -0.355 120.103 120.400 0.097 0.000 2.348 285 D HA -0.062 4.842 4.640 0.440 0.000 0.211 285 D C 0.365 176.706 176.300 0.068 0.000 0.998 285 D CA -0.190 53.867 54.000 0.095 0.000 0.873 285 D CB -0.249 40.626 40.800 0.124 0.000 0.925 285 D HN 0.548 nan 8.370 nan 0.000 0.524 286 Y N 1.056 121.337 120.300 -0.032 0.000 2.320 286 Y HA 0.516 5.333 4.550 0.445 0.000 0.324 286 Y C -0.569 175.295 175.900 -0.061 0.000 1.190 286 Y CA -0.750 57.310 58.100 -0.068 0.000 1.215 286 Y CB 0.904 39.330 38.460 -0.057 0.000 1.221 286 Y HN -0.071 nan 8.280 nan 0.000 0.486 287 I N 5.239 125.084 120.570 -1.208 0.000 2.753 287 I HA 0.174 4.608 4.170 0.440 0.000 0.291 287 I C -1.639 173.860 176.117 -1.030 0.000 1.425 287 I CA -0.703 60.075 61.300 -0.870 0.000 1.039 287 I CB 1.484 39.241 38.000 -0.404 0.000 1.349 287 I HN 0.685 nan 8.210 nan 0.000 0.430 288 N N 6.213 124.536 118.700 -0.628 0.000 2.549 288 N HA 0.559 5.563 4.740 0.440 0.000 0.267 288 N C -1.132 174.224 175.510 -0.258 0.000 1.182 288 N CA 0.405 53.253 53.050 -0.336 0.000 1.019 288 N CB 0.375 38.799 38.487 -0.105 0.000 1.380 288 N HN 0.687 nan 8.380 nan 0.000 0.505 289 A N 1.625 124.268 122.820 -0.294 0.000 2.594 289 A HA 0.628 5.213 4.320 0.440 0.000 0.296 289 A C -1.123 176.295 177.584 -0.276 0.000 1.061 289 A CA -0.663 51.220 52.037 -0.257 0.000 0.689 289 A CB 1.047 19.873 19.000 -0.290 0.000 1.280 289 A HN 0.350 nan 8.150 nan 0.000 0.406 290 S N 0.300 115.859 115.700 -0.234 0.000 2.548 290 S HA 0.740 5.474 4.470 0.440 0.000 0.286 290 S C -1.003 173.506 174.600 -0.151 0.000 1.098 290 S CA -0.408 57.678 58.200 -0.189 0.000 0.930 290 S CB 0.910 64.034 63.200 -0.126 0.000 1.070 290 S HN 0.491 nan 8.310 nan 0.000 0.480 291 F N 2.503 122.441 119.950 -0.020 0.000 2.456 291 F HA 0.378 5.174 4.527 0.449 0.000 0.358 291 F C 0.308 176.134 175.800 0.042 0.000 1.095 291 F CA -0.278 57.733 58.000 0.018 0.000 1.216 291 F CB 0.387 39.394 39.000 0.012 0.000 1.125 291 F HN 0.256 nan 8.300 nan 0.000 0.549 292 I N 3.293 124.043 120.570 0.299 0.000 2.569 292 I HA 0.241 4.676 4.170 0.440 0.000 0.296 292 I C -0.203 176.094 176.117 0.300 0.000 1.028 292 I CA -1.001 60.450 61.300 0.253 0.000 1.082 292 I CB 1.693 39.840 38.000 0.245 0.000 1.264 292 I HN 0.553 nan 8.210 nan 0.000 0.429 293 N N 2.357 121.188 118.700 0.218 0.000 2.530 293 N HA 0.495 5.499 4.740 0.440 0.000 0.277 293 N C 0.255 176.017 175.510 0.421 0.000 1.168 293 N CA -0.307 52.871 53.050 0.213 0.000 0.979 293 N CB 1.706 40.261 38.487 0.113 0.000 1.141 293 N HN 0.815 nan 8.380 nan 0.000 0.459 294 G N -0.001 108.988 108.800 0.316 0.000 2.552 294 G HA2 0.048 4.272 3.960 0.440 0.000 0.318 294 G HA3 0.048 4.272 3.960 0.440 0.000 0.318 294 G C 0.359 175.456 174.900 0.328 0.000 1.240 294 G CA -0.269 45.056 45.100 0.374 0.000 1.002 294 G HN 0.652 nan 8.290 nan 0.000 0.493 295 Y N -0.288 120.029 120.300 0.028 0.000 1.967 295 Y HA -0.251 4.563 4.550 0.439 0.000 0.260 295 Y C 1.949 177.881 175.900 0.052 0.000 1.181 295 Y CA 2.611 60.687 58.100 -0.041 0.000 1.097 295 Y CB 0.051 38.400 38.460 -0.186 0.000 0.934 295 Y HN 0.404 nan 8.280 nan 0.000 0.492 296 Q N 0.572 120.165 119.800 -0.346 0.000 2.318 296 Q HA 0.231 4.835 4.340 0.440 0.000 0.371 296 Q C -1.275 174.629 176.000 -0.160 0.000 0.896 296 Q CA 0.008 55.575 55.803 -0.395 0.000 1.134 296 Q CB 0.470 28.884 28.738 -0.539 0.000 1.329 296 Q HN 0.486 nan 8.270 nan 0.000 0.413 297 E N 1.327 121.475 120.200 -0.086 0.000 2.528 297 E HA 0.127 4.741 4.350 0.440 0.000 0.277 297 E C -1.232 175.338 176.600 -0.050 0.000 0.980 297 E CA -0.375 55.977 56.400 -0.081 0.000 0.796 297 E CB 1.525 31.158 29.700 -0.112 0.000 1.427 297 E HN 0.027 nan 8.360 nan 0.000 0.394 298 K N 2.590 122.957 120.400 -0.054 0.000 2.447 298 K HA 0.029 4.613 4.320 0.440 0.000 0.281 298 K C -0.290 176.278 176.600 -0.053 0.000 1.031 298 K CA 0.469 56.732 56.287 -0.040 0.000 1.019 298 K CB -0.009 32.457 32.500 -0.057 0.000 0.918 298 K HN 0.593 nan 8.250 nan 0.000 0.476 299 N N 2.500 121.194 118.700 -0.009 0.000 2.756 299 N HA -0.218 4.786 4.740 0.440 0.000 0.248 299 N C 0.262 175.782 175.510 0.017 0.000 1.062 299 N CA 0.784 53.846 53.050 0.020 0.000 0.696 299 N CB -0.424 37.964 38.487 -0.165 0.000 0.946 299 N HN 0.717 nan 8.380 nan 0.000 0.548 300 K N -0.164 120.202 120.400 -0.057 0.000 2.062 300 K HA 0.008 4.593 4.320 0.440 0.000 0.205 300 K C 0.058 176.444 176.600 -0.356 0.000 1.051 300 K CA 1.076 57.179 56.287 -0.306 0.000 0.941 300 K CB 0.208 32.367 32.500 -0.569 0.000 0.719 300 K HN 0.211 nan 8.250 nan 0.000 0.440 301 F N 0.098 120.125 119.950 0.129 0.000 2.572 301 F HA 0.469 5.258 4.527 0.436 0.000 0.342 301 F C -0.004 175.856 175.800 0.101 0.000 1.064 301 F CA -1.097 56.971 58.000 0.113 0.000 1.008 301 F CB 1.140 40.214 39.000 0.122 0.000 1.303 301 F HN -0.259 nan 8.300 nan 0.000 0.492 302 I N 1.525 122.241 120.570 0.244 0.000 2.517 302 I HA 0.336 4.771 4.170 0.440 0.000 0.280 302 I C -0.780 175.340 176.117 0.006 0.000 1.061 302 I CA -0.720 60.578 61.300 -0.003 0.000 1.091 302 I CB 1.338 39.235 38.000 -0.170 0.000 1.205 302 I HN 0.664 nan 8.210 nan 0.000 0.459 303 A N 5.558 128.376 122.820 -0.004 0.000 2.410 303 A HA 0.718 5.302 4.320 0.440 0.000 0.292 303 A C 0.260 177.809 177.584 -0.058 0.000 1.232 303 A CA -0.038 51.986 52.037 -0.021 0.000 0.893 303 A CB 0.009 18.992 19.000 -0.029 0.000 1.131 303 A HN 0.730 nan 8.150 nan 0.000 0.530 304 A N 2.629 125.440 122.820 -0.014 0.000 2.356 304 A HA 0.638 5.222 4.320 0.440 0.000 0.323 304 A C 0.042 177.624 177.584 -0.002 0.000 1.119 304 A CA -0.674 51.348 52.037 -0.025 0.000 0.790 304 A CB 0.707 19.715 19.000 0.014 0.000 1.273 304 A HN 0.913 nan 8.150 nan 0.000 0.452 305 Q N 1.350 121.113 119.800 -0.061 0.000 2.373 305 Q HA 0.399 5.004 4.340 0.440 0.000 0.255 305 Q C 0.491 176.377 176.000 -0.190 0.000 0.980 305 Q CA -0.044 55.714 55.803 -0.076 0.000 0.882 305 Q CB 0.742 29.430 28.738 -0.083 0.000 1.249 305 Q HN 0.922 nan 8.270 nan 0.000 0.438 306 G N 4.217 112.922 108.800 -0.158 0.000 2.380 306 G HA2 0.191 4.415 3.960 0.440 0.000 0.242 306 G HA3 0.191 4.415 3.960 0.440 0.000 0.242 306 G C -2.312 172.332 174.900 -0.427 0.000 1.298 306 G CA -0.848 44.062 45.100 -0.317 0.000 0.878 306 G HN 0.612 nan 8.290 nan 0.000 0.542 307 P HA 0.164 nan 4.420 nan 0.000 0.271 307 P C -0.306 176.834 177.300 -0.267 0.000 1.218 307 P CA -0.016 62.778 63.100 -0.510 0.000 0.780 307 P CB 1.465 32.700 31.700 -0.774 0.000 0.901 308 K N 1.335 121.629 120.400 -0.178 0.000 2.132 308 K HA 0.165 4.749 4.320 0.440 0.000 0.241 308 K C 1.632 178.190 176.600 -0.071 0.000 1.000 308 K CA -0.692 55.526 56.287 -0.115 0.000 0.911 308 K CB 0.651 33.093 32.500 -0.097 0.000 1.093 308 K HN 0.328 nan 8.250 nan 0.000 0.460 309 E N 1.530 121.703 120.200 -0.044 0.000 2.130 309 E HA -0.234 4.380 4.350 0.440 0.000 0.196 309 E C 1.218 177.834 176.600 0.026 0.000 0.998 309 E CA 1.724 58.121 56.400 -0.004 0.000 0.806 309 E CB 0.055 29.750 29.700 -0.008 0.000 0.738 309 E HN 0.547 nan 8.360 nan 0.000 0.459 310 E N -0.237 119.967 120.200 0.008 0.000 2.358 310 E HA -0.062 4.553 4.350 0.440 0.000 0.195 310 E C 1.506 178.126 176.600 0.034 0.000 1.010 310 E CA 1.281 57.696 56.400 0.026 0.000 0.856 310 E CB 0.070 29.777 29.700 0.012 0.000 0.795 310 E HN 0.275 nan 8.360 nan 0.000 0.504 311 T N -2.916 111.642 114.554 0.007 0.000 3.044 311 T HA 0.160 4.774 4.350 0.440 0.000 0.260 311 T C 1.719 176.427 174.700 0.014 0.000 1.019 311 T CA -0.267 61.836 62.100 0.004 0.000 0.921 311 T CB 0.251 69.096 68.868 -0.039 0.000 1.053 311 T HN -0.109 nan 8.240 nan 0.000 0.533 312 V N 2.800 122.738 119.914 0.039 0.000 2.332 312 V HA -0.226 4.158 4.120 0.440 0.000 0.248 312 V C 2.559 178.790 176.094 0.228 0.000 1.055 312 V CA 2.045 64.391 62.300 0.078 0.000 1.038 312 V CB -0.755 31.177 31.823 0.182 0.000 0.651 312 V HN 0.494 nan 8.190 nan 0.000 0.450 313 N N 0.245 119.108 118.700 0.272 0.000 2.142 313 N HA -0.139 4.866 4.740 0.440 0.000 0.186 313 N C 1.542 177.182 175.510 0.216 0.000 1.023 313 N CA 1.526 54.761 53.050 0.308 0.000 0.852 313 N CB -0.519 38.107 38.487 0.233 0.000 0.998 313 N HN 0.474 nan 8.380 nan 0.000 0.424 314 D N 0.007 120.484 120.400 0.129 0.000 2.117 314 D HA -0.126 4.778 4.640 0.440 0.000 0.197 314 D C 1.707 178.021 176.300 0.023 0.000 0.987 314 D CA 0.491 54.530 54.000 0.064 0.000 0.829 314 D CB -0.448 40.366 40.800 0.023 0.000 0.961 314 D HN 0.179 nan 8.370 nan 0.000 0.460 315 F N -0.131 119.711 119.950 -0.180 0.000 2.095 315 F HA -0.161 4.549 4.527 0.305 0.000 0.298 315 F C 2.027 177.626 175.800 -0.334 0.000 1.104 315 F CA 1.451 59.225 58.000 -0.377 0.000 1.232 315 F CB -0.466 38.152 39.000 -0.636 0.000 0.987 315 F HN -0.015 nan 8.300 nan 0.000 0.475 316 W N 0.376 121.663 121.300 -0.021 0.000 2.402 316 W HA -0.074 4.315 4.660 -0.451 0.000 0.286 316 W C 2.652 179.164 176.519 -0.011 0.000 1.221 316 W CA 0.880 58.201 57.345 -0.040 0.000 1.257 316 W CB -0.332 29.149 29.460 0.035 0.000 1.120 316 W HN -0.187 nan 8.180 nan 0.000 0.551 317 R N -0.083 120.545 120.500 0.213 0.000 2.081 317 R HA -0.197 4.407 4.340 0.440 0.000 0.235 317 R C 2.233 178.608 176.300 0.125 0.000 1.131 317 R CA 1.739 57.942 56.100 0.171 0.000 0.960 317 R CB -0.734 29.633 30.300 0.111 0.000 0.856 317 R HN 0.281 nan 8.270 nan 0.000 0.436 318 M N 0.688 120.266 119.600 -0.036 0.000 2.086 318 M HA -0.192 4.552 4.480 0.440 0.000 0.261 318 M C 1.839 178.072 176.300 -0.112 0.000 1.067 318 M CA 1.688 56.910 55.300 -0.130 0.000 1.116 318 M CB -0.026 32.383 32.600 -0.319 0.000 1.348 318 M HN 0.047 nan 8.290 nan 0.000 0.407 319 I N -0.166 120.300 120.570 -0.172 0.000 2.194 319 I HA -0.357 4.077 4.170 0.440 0.000 0.246 319 I C 2.383 178.576 176.117 0.127 0.000 1.093 319 I CA 1.668 62.925 61.300 -0.071 0.000 1.355 319 I CB -1.880 36.115 38.000 -0.008 0.000 1.046 319 I HN 0.694 nan 8.210 nan 0.000 0.413 320 W N 2.374 123.706 121.300 0.053 0.000 2.381 320 W HA -0.187 4.732 4.660 0.432 0.000 0.321 320 W C 2.430 178.974 176.519 0.042 0.000 1.196 320 W CA 1.479 58.867 57.345 0.071 0.000 1.304 320 W CB -0.257 29.254 29.460 0.086 0.000 1.166 320 W HN 0.210 nan 8.180 nan 0.000 0.473 321 E N -0.126 120.186 120.200 0.186 0.000 2.130 321 E HA -0.281 4.334 4.350 0.440 0.000 0.196 321 E C 1.949 178.539 176.600 -0.017 0.000 0.998 321 E CA 1.254 57.698 56.400 0.073 0.000 0.806 321 E CB -0.340 29.436 29.700 0.128 0.000 0.738 321 E HN 0.273 nan 8.360 nan 0.000 0.459 322 Q N 0.218 120.010 119.800 -0.013 0.000 2.444 322 Q HA -0.026 4.578 4.340 0.440 0.000 0.206 322 Q C 0.243 176.216 176.000 -0.045 0.000 0.948 322 Q CA 0.045 55.847 55.803 -0.003 0.000 0.946 322 Q CB -0.097 28.642 28.738 0.002 0.000 1.027 322 Q HN 0.370 nan 8.270 nan 0.000 0.513 323 N N 1.156 119.784 118.700 -0.121 0.000 2.740 323 N HA -0.138 4.866 4.740 0.440 0.000 0.248 323 N C -1.048 174.422 175.510 -0.067 0.000 1.062 323 N CA 0.333 53.288 53.050 -0.157 0.000 0.704 323 N CB -0.485 37.914 38.487 -0.146 0.000 0.968 323 N HN 0.102 nan 8.380 nan 0.000 0.547 324 T N 0.268 114.802 114.554 -0.033 0.000 2.901 324 T HA 0.399 5.013 4.350 0.440 0.000 0.301 324 T C 1.284 176.013 174.700 0.050 0.000 1.012 324 T CA 0.344 62.448 62.100 0.007 0.000 1.135 324 T CB 1.615 70.475 68.868 -0.013 0.000 0.936 324 T HN 0.405 nan 8.240 nan 0.000 0.539 325 A N 2.884 125.745 122.820 0.068 0.000 2.259 325 A HA 0.378 4.962 4.320 0.440 0.000 0.213 325 A C 0.936 178.608 177.584 0.146 0.000 1.209 325 A CA 0.003 52.101 52.037 0.103 0.000 0.910 325 A CB 0.568 19.616 19.000 0.080 0.000 0.946 325 A HN 0.673 nan 8.150 nan 0.000 0.497 326 T N 0.658 115.302 114.554 0.150 0.000 2.881 326 T HA 0.628 5.243 4.350 0.440 0.000 0.290 326 T C -0.837 173.982 174.700 0.199 0.000 1.000 326 T CA -0.080 62.150 62.100 0.217 0.000 0.978 326 T CB 1.429 70.439 68.868 0.237 0.000 0.997 326 T HN 0.181 nan 8.240 nan 0.000 0.443 327 I N 2.654 123.368 120.570 0.241 0.000 2.433 327 I HA 0.523 4.957 4.170 0.440 0.000 0.292 327 I C -0.684 175.568 176.117 0.224 0.000 1.001 327 I CA -1.162 60.271 61.300 0.221 0.000 1.119 327 I CB 2.074 40.239 38.000 0.275 0.000 1.289 327 I HN 0.254 nan 8.210 nan 0.000 0.438 328 V N 6.953 126.924 119.914 0.095 0.000 2.378 328 V HA 0.378 4.762 4.120 0.440 0.000 0.288 328 V C -0.140 175.838 176.094 -0.194 0.000 1.016 328 V CA -0.464 61.815 62.300 -0.035 0.000 0.840 328 V CB 1.634 33.197 31.823 -0.432 0.000 0.994 328 V HN 0.700 nan 8.190 nan 0.000 0.431 329 M N 5.902 125.411 119.600 -0.152 0.000 2.072 329 M HA 0.444 5.188 4.480 0.440 0.000 0.331 329 M C -0.620 175.547 176.300 -0.222 0.000 1.004 329 M CA -0.391 54.610 55.300 -0.497 0.000 0.952 329 M CB 1.282 33.596 32.600 -0.476 0.000 1.511 329 M HN 0.434 nan 8.290 nan 0.000 0.422 330 V N 3.729 123.474 119.914 -0.282 0.000 3.023 330 V HA 0.268 4.652 4.120 0.440 0.000 0.384 330 V C -0.014 176.029 176.094 -0.084 0.000 1.289 330 V CA -0.043 62.173 62.300 -0.140 0.000 1.383 330 V CB -1.000 30.643 31.823 -0.301 0.000 1.388 330 V HN 0.939 nan 8.190 nan 0.000 0.551 331 T N -2.994 111.557 114.554 -0.006 0.000 2.853 331 T HA 0.468 5.082 4.350 0.440 0.000 0.311 331 T C -0.917 173.921 174.700 0.231 0.000 1.307 331 T CA -0.828 61.312 62.100 0.066 0.000 1.019 331 T CB 2.270 71.139 68.868 0.002 0.000 1.264 331 T HN 0.065 nan 8.240 nan 0.000 0.497 332 N N 0.822 119.651 118.700 0.215 0.000 2.508 332 N HA 0.388 5.393 4.740 0.440 0.000 0.285 332 N C 1.366 176.980 175.510 0.173 0.000 1.144 332 N CA -0.723 52.478 53.050 0.253 0.000 0.978 332 N CB 1.615 40.181 38.487 0.131 0.000 1.180 332 N HN 0.592 nan 8.380 nan 0.000 0.484 333 L N 0.299 121.631 121.223 0.182 0.000 2.127 333 L HA -0.087 4.517 4.340 0.440 0.000 0.211 333 L C 0.874 177.768 176.870 0.039 0.000 1.089 333 L CA 1.401 56.296 54.840 0.093 0.000 0.757 333 L CB -0.139 41.951 42.059 0.052 0.000 0.899 333 L HN 0.350 nan 8.230 nan 0.000 0.434 334 K N -0.312 120.111 120.400 0.039 0.000 2.464 334 K HA 0.455 5.039 4.320 0.440 0.000 0.253 334 K C -1.040 175.568 176.600 0.014 0.000 0.933 334 K CA -0.491 55.805 56.287 0.015 0.000 0.801 334 K CB 2.228 34.729 32.500 0.002 0.000 1.271 334 K HN -0.114 nan 8.250 nan 0.000 0.430 335 E N 1.877 122.077 120.200 -0.001 0.000 2.275 335 E HA 0.247 4.861 4.350 0.440 0.000 0.270 335 E C -1.072 175.515 176.600 -0.021 0.000 0.882 335 E CA -0.763 55.626 56.400 -0.019 0.000 0.758 335 E CB 1.945 31.617 29.700 -0.047 0.000 1.195 335 E HN 0.473 nan 8.360 nan 0.000 0.419 336 R N 2.680 123.173 120.500 -0.013 0.000 3.211 336 R HA -0.298 4.306 4.340 0.440 0.000 0.240 336 R C -0.147 176.160 176.300 0.011 0.000 0.915 336 R CA 1.017 57.123 56.100 0.009 0.000 0.621 336 R CB -0.973 29.340 30.300 0.022 0.000 1.008 336 R HN 0.697 nan 8.270 nan 0.000 0.471 337 K N -2.415 117.989 120.400 0.006 0.000 3.604 337 K HA -0.187 4.398 4.320 0.440 0.000 0.271 337 K C -0.604 175.996 176.600 -0.001 0.000 1.180 337 K CA 1.883 58.172 56.287 0.004 0.000 1.017 337 K CB -0.582 31.923 32.500 0.009 0.000 1.292 337 K HN 0.570 nan 8.250 nan 0.000 0.501 338 E N 0.529 120.728 120.200 -0.001 0.000 2.191 338 E HA 0.256 4.870 4.350 0.440 0.000 0.278 338 E C -0.378 176.217 176.600 -0.010 0.000 0.972 338 E CA -0.561 55.837 56.400 -0.004 0.000 0.804 338 E CB 1.480 31.182 29.700 0.004 0.000 1.110 338 E HN 0.103 nan 8.360 nan 0.000 0.394 339 C N 3.821 123.110 119.300 -0.019 0.000 2.624 339 C HA 0.084 4.809 4.460 0.440 0.000 0.397 339 C C 1.391 176.366 174.990 -0.026 0.000 1.331 339 C CA -0.294 58.708 59.018 -0.027 0.000 1.716 339 C CB -0.681 27.034 27.740 -0.042 0.000 2.452 339 C HN 0.636 nan 8.230 nan 0.000 0.586 340 K N 1.167 121.559 120.400 -0.012 0.000 2.354 340 K HA 0.177 4.761 4.320 0.440 0.000 0.194 340 K C 0.124 176.718 176.600 -0.010 0.000 1.038 340 K CA 0.370 56.656 56.287 -0.003 0.000 1.052 340 K CB 0.419 32.929 32.500 0.017 0.000 0.861 340 K HN 0.721 nan 8.250 nan 0.000 0.535 341 C N 0.627 119.918 119.300 -0.015 0.000 3.046 341 C HA 0.619 5.343 4.460 0.440 0.000 0.388 341 C C -1.027 173.939 174.990 -0.039 0.000 1.041 341 C CA -1.103 57.905 59.018 -0.017 0.000 1.241 341 C CB 0.670 28.447 27.740 0.062 0.000 1.638 341 C HN 0.432 nan 8.230 nan 0.000 0.539 342 A N 4.304 127.083 122.820 -0.069 0.000 2.401 342 A HA 0.457 5.041 4.320 0.440 0.000 0.259 342 A C 0.180 177.693 177.584 -0.118 0.000 1.103 342 A CA 0.071 52.053 52.037 -0.091 0.000 0.789 342 A CB 0.257 19.209 19.000 -0.081 0.000 1.035 342 A HN 0.934 nan 8.150 nan 0.000 0.491 343 Q N 2.278 121.906 119.800 -0.287 0.000 2.359 343 Q HA 0.127 4.732 4.340 0.440 0.000 0.249 343 Q C -0.366 175.342 176.000 -0.487 0.000 1.181 343 Q CA -0.077 55.310 55.803 -0.693 0.000 0.897 343 Q CB -0.128 28.087 28.738 -0.873 0.000 1.424 343 Q HN 0.833 nan 8.270 nan 0.000 0.478 344 Y N 2.252 122.426 120.300 -0.210 0.000 2.488 344 Y HA 0.192 4.928 4.550 0.311 0.000 0.319 344 Y C -0.859 175.151 175.900 0.184 0.000 1.212 344 Y CA -1.038 57.029 58.100 -0.055 0.000 1.273 344 Y CB -0.675 37.653 38.460 -0.220 0.000 1.074 344 Y HN 0.418 nan 8.280 nan 0.000 0.503 345 W N -0.337 120.889 121.300 -0.122 0.000 3.127 345 W HA 0.757 5.643 4.660 0.377 0.000 0.330 345 W C -3.269 173.307 176.519 0.094 0.000 1.187 345 W CA -3.033 54.297 57.345 -0.026 0.000 1.198 345 W CB 0.746 30.046 29.460 -0.266 0.000 1.408 345 W HN -0.296 nan 8.180 nan 0.000 0.529 346 P HA 0.095 nan 4.420 nan 0.000 0.276 346 P C 0.168 177.613 177.300 0.241 0.000 1.244 346 P CA 0.120 63.301 63.100 0.135 0.000 0.801 346 P CB 1.727 33.546 31.700 0.198 0.000 1.006 347 D N 0.099 120.563 120.400 0.106 0.000 2.144 347 D HA -0.058 4.846 4.640 0.440 0.000 0.200 347 D C 0.728 177.151 176.300 0.205 0.000 0.978 347 D CA 1.613 55.715 54.000 0.169 0.000 0.833 347 D CB 0.474 41.312 40.800 0.063 0.000 0.961 347 D HN 0.481 nan 8.370 nan 0.000 0.470 348 Q N -2.358 117.538 119.800 0.159 0.000 2.633 348 Q HA 0.465 5.069 4.340 0.440 0.000 0.289 348 Q C -0.197 175.884 176.000 0.134 0.000 0.940 348 Q CA -0.252 55.639 55.803 0.147 0.000 0.785 348 Q CB 2.827 31.625 28.738 0.099 0.000 1.467 348 Q HN 0.183 nan 8.270 nan 0.000 0.401 349 G N 0.024 108.900 108.800 0.127 0.000 2.527 349 G HA2 -0.215 4.009 3.960 0.440 0.000 0.227 349 G HA3 -0.215 4.009 3.960 0.440 0.000 0.227 349 G C -0.933 174.053 174.900 0.144 0.000 1.291 349 G CA -0.315 44.854 45.100 0.116 0.000 0.904 349 G HN 1.021 nan 8.290 nan 0.000 0.577 350 C N 0.098 119.481 119.300 0.138 0.000 2.889 350 C HA 0.969 5.693 4.460 0.440 0.000 0.307 350 C C -1.054 174.060 174.990 0.207 0.000 1.251 350 C CA 0.051 59.151 59.018 0.137 0.000 1.593 350 C CB 1.599 29.375 27.740 0.059 0.000 2.104 350 C HN 1.413 nan 8.230 nan 0.000 0.476 351 W N 2.923 124.156 121.300 -0.113 0.000 3.571 351 W HA 0.372 5.258 4.660 0.376 0.000 0.294 351 W C -1.551 174.750 176.519 -0.363 0.000 1.257 351 W CA -0.247 56.938 57.345 -0.267 0.000 1.206 351 W CB 1.777 31.008 29.460 -0.381 0.000 1.325 351 W HN 0.674 nan 8.180 nan 0.000 0.546 352 T N 5.100 119.059 114.554 -0.991 0.000 2.753 352 T HA 0.313 4.927 4.350 0.440 0.000 0.297 352 T C -0.905 173.418 174.700 -0.629 0.000 0.981 352 T CA 0.027 61.736 62.100 -0.651 0.000 0.956 352 T CB 0.202 68.753 68.868 -0.529 0.000 0.936 352 T HN 0.154 nan 8.240 nan 0.000 0.463 353 Y N 2.844 123.059 120.300 -0.143 0.000 2.595 353 Y HA 0.473 5.717 4.550 1.157 0.000 0.336 353 Y C 1.461 177.364 175.900 0.006 0.000 0.996 353 Y CA 0.143 58.273 58.100 0.050 0.000 1.260 353 Y CB 0.481 39.033 38.460 0.152 0.000 1.108 353 Y HN 1.016 nan 8.280 nan 0.000 0.509 354 G N 2.804 111.657 108.800 0.088 0.000 2.601 354 G HA2 -0.395 3.829 3.960 0.440 0.000 0.306 354 G HA3 -0.395 3.829 3.960 0.440 0.000 0.306 354 G C 0.952 175.827 174.900 -0.043 0.000 1.172 354 G CA 0.636 45.761 45.100 0.042 0.000 0.966 354 G HN 0.550 nan 8.290 nan 0.000 0.542 355 N N 0.505 119.177 118.700 -0.047 0.000 2.205 355 N HA 0.297 5.301 4.740 0.440 0.000 0.201 355 N C -0.054 175.338 175.510 -0.197 0.000 1.128 355 N CA 0.667 53.644 53.050 -0.122 0.000 0.867 355 N CB 1.302 39.720 38.487 -0.115 0.000 0.996 355 N HN 0.384 nan 8.380 nan 0.000 0.503 356 V N 1.476 121.300 119.914 -0.148 0.000 2.347 356 V HA 0.319 4.703 4.120 0.440 0.000 0.280 356 V C 0.471 176.442 176.094 -0.206 0.000 1.021 356 V CA -0.835 61.333 62.300 -0.219 0.000 0.847 356 V CB 2.044 33.798 31.823 -0.115 0.000 0.990 356 V HN -0.030 nan 8.190 nan 0.000 0.444 357 R N 3.392 123.753 120.500 -0.232 0.000 2.308 357 R HA 0.669 5.273 4.340 0.440 0.000 0.305 357 R C -1.268 174.929 176.300 -0.171 0.000 1.053 357 R CA -0.243 55.744 56.100 -0.189 0.000 0.957 357 R CB 1.336 31.538 30.300 -0.163 0.000 1.022 357 R HN 0.576 nan 8.270 nan 0.000 0.461 358 V N 3.379 123.215 119.914 -0.128 0.000 2.588 358 V HA 0.418 4.802 4.120 0.440 0.000 0.304 358 V C -0.697 175.433 176.094 0.060 0.000 1.042 358 V CA -0.723 61.496 62.300 -0.136 0.000 0.877 358 V CB 1.867 33.428 31.823 -0.437 0.000 0.996 358 V HN 0.963 nan 8.190 nan 0.000 0.425 359 S N 2.907 118.687 115.700 0.132 0.000 2.541 359 S HA 0.765 5.500 4.470 0.440 0.000 0.280 359 S C -0.894 173.894 174.600 0.314 0.000 1.112 359 S CA -0.835 57.484 58.200 0.197 0.000 0.925 359 S CB 1.816 65.092 63.200 0.127 0.000 1.067 359 S HN 0.432 nan 8.310 nan 0.000 0.479 360 V N 3.299 123.409 119.914 0.327 0.000 2.455 360 V HA 0.287 4.672 4.120 0.440 0.000 0.273 360 V C 0.723 176.906 176.094 0.148 0.000 1.045 360 V CA -0.146 62.342 62.300 0.313 0.000 0.976 360 V CB 0.704 32.713 31.823 0.309 0.000 0.993 360 V HN 0.991 nan 8.190 nan 0.000 0.475 361 E N 2.078 122.320 120.200 0.071 0.000 2.340 361 E HA 0.194 4.808 4.350 0.440 0.000 0.198 361 E C 0.281 176.878 176.600 -0.006 0.000 0.961 361 E CA 0.382 56.803 56.400 0.034 0.000 0.905 361 E CB 0.768 30.485 29.700 0.029 0.000 0.884 361 E HN 0.836 nan 8.360 nan 0.000 0.491 362 D N -0.690 119.675 120.400 -0.058 0.000 2.685 362 D HA 0.187 5.091 4.640 0.440 0.000 0.236 362 D C -1.572 174.660 176.300 -0.114 0.000 1.233 362 D CA -0.322 53.639 54.000 -0.065 0.000 0.760 362 D CB 2.393 43.155 40.800 -0.064 0.000 1.410 362 D HN -0.274 nan 8.370 nan 0.000 0.439 363 V N 2.015 121.887 119.914 -0.071 0.000 2.567 363 V HA 0.401 4.785 4.120 0.440 0.000 0.298 363 V C -0.471 175.592 176.094 -0.053 0.000 1.047 363 V CA -0.447 61.809 62.300 -0.074 0.000 0.880 363 V CB 1.893 33.706 31.823 -0.017 0.000 1.009 363 V HN 0.588 nan 8.190 nan 0.000 0.429 364 T N 4.305 118.820 114.554 -0.064 0.000 2.809 364 T HA 0.466 5.080 4.350 0.440 0.000 0.296 364 T C -0.273 174.391 174.700 -0.060 0.000 1.015 364 T CA -0.394 61.677 62.100 -0.049 0.000 0.954 364 T CB 1.465 70.311 68.868 -0.036 0.000 0.950 364 T HN 0.301 nan 8.240 nan 0.000 0.450 365 V N 5.759 125.633 119.914 -0.066 0.000 2.385 365 V HA 0.384 4.768 4.120 0.440 0.000 0.269 365 V C -0.040 175.972 176.094 -0.136 0.000 1.043 365 V CA -0.549 61.695 62.300 -0.094 0.000 0.906 365 V CB 0.307 32.087 31.823 -0.071 0.000 0.995 365 V HN 0.652 nan 8.190 nan 0.000 0.467 366 L N 4.388 125.469 121.223 -0.237 0.000 2.421 366 L HA 0.489 5.093 4.340 0.440 0.000 0.267 366 L C 1.387 178.097 176.870 -0.268 0.000 1.036 366 L CA 0.137 54.795 54.840 -0.303 0.000 0.829 366 L CB 1.027 42.745 42.059 -0.567 0.000 1.437 366 L HN 0.332 nan 8.230 nan 0.000 0.488 367 V N 0.152 119.940 119.914 -0.211 0.000 2.219 367 V HA -0.271 4.113 4.120 0.440 0.000 0.248 367 V C 1.251 177.264 176.094 -0.135 0.000 1.053 367 V CA 2.534 64.759 62.300 -0.125 0.000 1.009 367 V CB -0.160 31.635 31.823 -0.047 0.000 0.636 367 V HN 0.884 nan 8.190 nan 0.000 0.445 368 D N -1.873 118.466 120.400 -0.100 0.000 2.360 368 D HA 0.169 5.073 4.640 0.440 0.000 0.210 368 D C -0.155 176.064 176.300 -0.135 0.000 1.047 368 D CA 0.511 54.443 54.000 -0.114 0.000 0.854 368 D CB 0.499 41.340 40.800 0.069 0.000 0.936 368 D HN 0.749 nan 8.370 nan 0.000 0.514 369 Y N -2.078 118.173 120.300 -0.082 0.000 2.656 369 Y HA 0.549 5.361 4.550 0.438 0.000 0.334 369 Y C -0.994 174.936 175.900 0.050 0.000 1.179 369 Y CA -1.263 56.831 58.100 -0.009 0.000 1.050 369 Y CB 0.751 39.380 38.460 0.282 0.000 1.308 369 Y HN -0.413 nan 8.280 nan 0.000 0.456 370 T N 2.073 116.736 114.554 0.181 0.000 2.824 370 T HA 0.602 5.216 4.350 0.440 0.000 0.282 370 T C -1.169 173.630 174.700 0.165 0.000 0.993 370 T CA -0.712 61.428 62.100 0.067 0.000 0.967 370 T CB 1.607 70.456 68.868 -0.032 0.000 0.960 370 T HN 0.596 nan 8.240 nan 0.000 0.441 371 V N 4.512 124.458 119.914 0.053 0.000 2.370 371 V HA 0.501 4.885 4.120 0.440 0.000 0.283 371 V C 0.148 176.100 176.094 -0.236 0.000 1.023 371 V CA -0.762 61.468 62.300 -0.116 0.000 0.857 371 V CB 1.070 32.828 31.823 -0.108 0.000 0.985 371 V HN 0.700 nan 8.190 nan 0.000 0.443 372 R N 4.069 124.333 120.500 -0.394 0.000 2.494 372 R HA 0.547 5.152 4.340 0.440 0.000 0.305 372 R C -0.900 174.901 176.300 -0.831 0.000 0.959 372 R CA -0.911 54.831 56.100 -0.596 0.000 0.864 372 R CB 2.186 32.039 30.300 -0.745 0.000 1.159 372 R HN 0.495 nan 8.270 nan 0.000 0.446 373 K N 3.537 123.536 120.400 -0.668 0.000 2.213 373 K HA 0.381 4.965 4.320 0.440 0.000 0.270 373 K C -0.775 175.532 176.600 -0.489 0.000 1.002 373 K CA -0.293 55.711 56.287 -0.473 0.000 0.868 373 K CB 1.099 33.474 32.500 -0.208 0.000 1.093 373 K HN 0.296 nan 8.250 nan 0.000 0.454 374 F N 0.484 120.482 119.950 0.080 0.000 2.546 374 F HA 0.291 5.134 4.527 0.527 0.000 0.320 374 F C 0.296 176.162 175.800 0.110 0.000 1.076 374 F CA -1.216 56.854 58.000 0.117 0.000 0.928 374 F CB 1.322 40.441 39.000 0.198 0.000 1.189 374 F HN 0.375 nan 8.300 nan 0.000 0.465 375 C N 6.668 126.143 119.300 0.292 0.000 2.264 375 C HA 0.772 5.496 4.460 0.440 0.000 0.322 375 C C -0.007 175.078 174.990 0.158 0.000 1.210 375 C CA -0.772 58.363 59.018 0.194 0.000 1.539 375 C CB -1.827 25.995 27.740 0.136 0.000 2.167 375 C HN 0.689 nan 8.230 nan 0.000 0.463 376 I N 3.675 124.359 120.570 0.190 0.000 2.676 376 I HA 0.693 5.127 4.170 0.440 0.000 0.309 376 I C -0.670 175.539 176.117 0.153 0.000 0.990 376 I CA -0.350 61.026 61.300 0.126 0.000 1.168 376 I CB 1.540 39.659 38.000 0.199 0.000 1.343 376 I HN 0.725 nan 8.210 nan 0.000 0.482 377 Q N 3.204 122.960 119.800 -0.073 0.000 2.391 377 Q HA 0.389 4.993 4.340 0.440 0.000 0.279 377 Q C -1.556 174.092 176.000 -0.587 0.000 1.028 377 Q CA -0.401 55.278 55.803 -0.207 0.000 0.836 377 Q CB 2.026 30.710 28.738 -0.090 0.000 1.414 377 Q HN 0.943 nan 8.270 nan 0.000 0.397 389 R N 0.909 121.565 120.500 0.260 0.000 2.673 389 R HA 0.530 5.134 4.340 0.440 0.000 0.281 389 R C -1.321 175.092 176.300 0.188 0.000 0.991 389 R CA -1.025 55.183 56.100 0.181 0.000 0.896 389 R CB 2.053 32.436 30.300 0.139 0.000 1.201 389 R HN 0.570 nan 8.270 nan 0.000 0.457 390 L N 5.958 127.266 121.223 0.142 0.000 2.262 390 L HA 0.487 5.091 4.340 0.440 0.000 0.288 390 L C -0.441 176.518 176.870 0.148 0.000 1.035 390 L CA -0.322 54.602 54.840 0.139 0.000 0.820 390 L CB 0.692 42.807 42.059 0.092 0.000 1.204 390 L HN 0.691 nan 8.230 nan 0.000 0.424 391 I N 1.486 122.183 120.570 0.211 0.000 2.562 391 I HA 0.572 5.006 4.170 0.440 0.000 0.301 391 I C -0.361 175.850 176.117 0.157 0.000 1.003 391 I CA -0.388 61.046 61.300 0.223 0.000 1.127 391 I CB 2.196 40.399 38.000 0.338 0.000 1.304 391 I HN 0.389 nan 8.210 nan 0.000 0.446 392 T N 4.641 119.247 114.554 0.087 0.000 2.797 392 T HA 0.287 4.901 4.350 0.440 0.000 0.279 392 T C -0.598 174.040 174.700 -0.103 0.000 0.991 392 T CA -0.393 61.637 62.100 -0.116 0.000 0.979 392 T CB 1.303 70.049 68.868 -0.202 0.000 0.943 392 T HN 0.694 nan 8.240 nan 0.000 0.444 393 Q N 2.994 122.660 119.800 -0.224 0.000 2.325 393 Q HA 0.424 5.028 4.340 0.440 0.000 0.262 393 Q C -1.543 174.329 176.000 -0.214 0.000 0.968 393 Q CA -0.655 55.117 55.803 -0.052 0.000 0.877 393 Q CB 0.567 29.374 28.738 0.116 0.000 1.253 393 Q HN 0.566 nan 8.270 nan 0.000 0.448 394 F N 3.229 123.259 119.950 0.133 0.000 2.334 394 F HA 0.231 5.022 4.527 0.441 0.000 0.367 394 F C 0.079 176.143 175.800 0.439 0.000 1.115 394 F CA -0.546 57.618 58.000 0.273 0.000 1.116 394 F CB 0.850 39.882 39.000 0.053 0.000 1.230 394 F HN 0.577 nan 8.300 nan 0.000 0.484 395 H N 4.581 123.888 119.070 0.396 0.000 2.685 395 H HA 0.222 5.047 4.556 0.448 0.000 0.286 395 H C -0.821 174.629 175.328 0.204 0.000 1.102 395 H CA -0.944 55.238 56.048 0.224 0.000 1.254 395 H CB 0.461 30.260 29.762 0.061 0.000 1.397 395 H HN 0.534 nan 8.280 nan 0.000 0.473 396 F N 5.165 125.146 119.950 0.053 0.000 2.471 396 F HA 0.038 4.827 4.527 0.436 0.000 0.365 396 F C 1.148 176.954 175.800 0.010 0.000 1.095 396 F CA 0.148 57.955 58.000 -0.323 0.000 1.174 396 F CB 0.932 39.414 39.000 -0.863 0.000 1.105 396 F HN 0.593 nan 8.300 nan 0.000 0.535 397 T N -0.709 113.582 114.554 -0.438 0.000 3.040 397 T HA 0.043 4.657 4.350 0.440 0.000 0.250 397 T C 1.394 175.881 174.700 -0.356 0.000 1.058 397 T CA 0.467 62.375 62.100 -0.319 0.000 0.988 397 T CB -0.067 68.605 68.868 -0.327 0.000 0.993 397 T HN 0.430 nan 8.240 nan 0.000 0.519 398 S N 0.585 115.814 115.700 -0.786 0.000 2.650 398 S HA 0.151 4.885 4.470 0.440 0.000 0.219 398 S C 0.019 174.577 174.600 -0.069 0.000 0.960 398 S CA -0.698 57.214 58.200 -0.480 0.000 0.925 398 S CB -0.307 62.556 63.200 -0.561 0.000 0.775 398 S HN 0.596 nan 8.310 nan 0.000 0.525 399 W N 5.217 126.522 121.300 0.009 0.000 2.311 399 W HA 0.229 5.156 4.660 0.445 0.000 0.310 399 W C -2.682 173.847 176.519 0.017 0.000 1.274 399 W CA -2.253 55.173 57.345 0.135 0.000 1.215 399 W CB 0.619 30.190 29.460 0.185 0.000 1.227 399 W HN 0.074 nan 8.180 nan 0.000 0.523 400 P HA 0.011 nan 4.420 nan 0.000 0.272 400 P C 0.229 177.584 177.300 0.092 0.000 1.230 400 P CA 0.181 63.275 63.100 -0.010 0.000 0.788 400 P CB 1.324 32.965 31.700 -0.099 0.000 0.949 401 D N -0.231 120.173 120.400 0.006 0.000 2.218 401 D HA -0.014 4.890 4.640 0.440 0.000 0.204 401 D C 0.183 176.229 176.300 -0.423 0.000 0.976 401 D CA 1.553 55.434 54.000 -0.198 0.000 0.853 401 D CB -0.279 40.349 40.800 -0.286 0.000 0.939 401 D HN 0.314 nan 8.370 nan 0.000 0.481 402 F N -1.043 118.944 119.950 0.062 0.000 2.551 402 F HA 0.530 5.323 4.527 0.444 0.000 0.316 402 F C 1.304 177.111 175.800 0.012 0.000 1.089 402 F CA -0.535 57.492 58.000 0.046 0.000 0.915 402 F CB 1.898 40.911 39.000 0.022 0.000 1.186 402 F HN 0.058 nan 8.300 nan 0.000 0.456 403 G N 0.882 109.816 108.800 0.223 0.000 2.575 403 G HA2 -0.010 4.214 3.960 0.440 0.000 0.267 403 G HA3 -0.010 4.214 3.960 0.440 0.000 0.267 403 G C -0.851 174.013 174.900 -0.060 0.000 1.264 403 G CA -0.273 44.876 45.100 0.081 0.000 0.935 403 G HN 1.450 nan 8.290 nan 0.000 0.568 404 V N -3.248 116.500 119.914 -0.277 0.000 3.113 404 V HA 0.855 5.239 4.120 0.440 0.000 0.316 404 V C -2.389 173.228 176.094 -0.795 0.000 1.125 404 V CA -1.946 59.869 62.300 -0.808 0.000 1.026 404 V CB 1.558 32.920 31.823 -0.768 0.000 1.080 404 V HN 0.772 nan 8.190 nan 0.000 0.444 405 P HA 0.160 nan 4.420 nan 0.000 0.266 405 P C 0.160 177.388 177.300 -0.120 0.000 1.195 405 P CA 0.054 62.852 63.100 -0.503 0.000 0.768 405 P CB 0.205 31.650 31.700 -0.424 0.000 0.838 406 F N 1.866 121.751 119.950 -0.108 0.000 2.161 406 F HA -0.125 4.666 4.527 0.439 0.000 0.300 406 F C 1.048 176.887 175.800 0.065 0.000 1.089 406 F CA 1.752 59.741 58.000 -0.018 0.000 1.282 406 F CB -0.186 38.806 39.000 -0.013 0.000 1.010 406 F HN 0.275 nan 8.300 nan 0.000 0.485 407 T N -3.710 110.926 114.554 0.137 0.000 2.900 407 T HA 0.414 5.029 4.350 0.440 0.000 0.295 407 T C -2.136 172.712 174.700 0.246 0.000 1.044 407 T CA -1.809 60.348 62.100 0.095 0.000 0.995 407 T CB 1.932 70.862 68.868 0.103 0.000 1.072 407 T HN -0.285 nan 8.240 nan 0.000 0.473 408 P HA 0.185 nan 4.420 nan 0.000 0.231 408 P C 1.350 178.721 177.300 0.119 0.000 1.168 408 P CA -0.045 63.071 63.100 0.028 0.000 0.779 408 P CB -0.183 31.320 31.700 -0.328 0.000 0.844 409 I N 0.410 121.063 120.570 0.138 0.000 2.113 409 I HA -0.278 4.157 4.170 0.440 0.000 0.242 409 I C 2.491 178.759 176.117 0.251 0.000 1.057 409 I CA 2.325 63.728 61.300 0.172 0.000 1.314 409 I CB -1.649 36.448 38.000 0.161 0.000 1.022 409 I HN 0.011 nan 8.210 nan 0.000 0.408 410 G N -0.614 108.377 108.800 0.318 0.000 2.440 410 G HA2 -0.316 3.908 3.960 0.440 0.000 0.218 410 G HA3 -0.316 3.908 3.960 0.440 0.000 0.218 410 G C 1.651 176.900 174.900 0.581 0.000 1.154 410 G CA 1.141 46.514 45.100 0.456 0.000 0.767 410 G HN 0.308 nan 8.290 nan 0.000 0.552 411 M N 0.301 120.165 119.600 0.441 0.000 2.175 411 M HA 0.226 4.970 4.480 0.440 0.000 0.264 411 M C 2.277 178.713 176.300 0.227 0.000 1.063 411 M CA 1.035 56.484 55.300 0.249 0.000 1.119 411 M CB -0.435 32.306 32.600 0.233 0.000 1.377 411 M HN 0.172 nan 8.290 nan 0.000 0.415 412 L N -0.696 120.624 121.223 0.162 0.000 2.056 412 L HA -0.215 4.389 4.340 0.440 0.000 0.207 412 L C 2.282 179.240 176.870 0.146 0.000 1.078 412 L CA 1.286 56.177 54.840 0.085 0.000 0.749 412 L CB -0.656 41.449 42.059 0.077 0.000 0.901 412 L HN 0.260 nan 8.230 nan 0.000 0.433 413 K N -0.659 119.888 120.400 0.246 0.000 2.097 413 K HA -0.190 4.394 4.320 0.440 0.000 0.205 413 K C 2.036 178.769 176.600 0.222 0.000 1.050 413 K CA 1.362 57.811 56.287 0.270 0.000 0.938 413 K CB -0.237 32.480 32.500 0.360 0.000 0.718 413 K HN 0.062 nan 8.250 nan 0.000 0.442 414 F N 1.671 121.659 119.950 0.063 0.000 2.102 414 F HA -0.207 4.581 4.527 0.435 0.000 0.298 414 F C 1.888 177.596 175.800 -0.152 0.000 1.105 414 F CA 1.099 58.980 58.000 -0.199 0.000 1.239 414 F CB -0.276 38.750 39.000 0.043 0.000 0.991 414 F HN -0.093 nan 8.300 nan 0.000 0.474 415 L N 1.038 122.223 121.223 -0.063 0.000 2.017 415 L HA -0.228 4.376 4.340 0.440 0.000 0.208 415 L C 2.456 179.175 176.870 -0.252 0.000 1.073 415 L CA 1.909 56.612 54.840 -0.229 0.000 0.745 415 L CB -1.416 40.485 42.059 -0.264 0.000 0.894 415 L HN 0.251 nan 8.230 nan 0.000 0.432 416 K N -0.177 120.145 120.400 -0.131 0.000 2.020 416 K HA -0.289 4.295 4.320 0.440 0.000 0.212 416 K C 2.222 178.754 176.600 -0.113 0.000 1.050 416 K CA 2.200 58.446 56.287 -0.069 0.000 0.929 416 K CB -0.051 32.479 32.500 0.051 0.000 0.714 416 K HN 0.128 nan 8.250 nan 0.000 0.443 417 K N 0.131 120.439 120.400 -0.153 0.000 2.097 417 K HA -0.088 4.496 4.320 0.440 0.000 0.205 417 K C 1.848 178.197 176.600 -0.417 0.000 1.050 417 K CA 1.156 57.345 56.287 -0.163 0.000 0.938 417 K CB 0.084 32.569 32.500 -0.025 0.000 0.718 417 K HN 0.003 nan 8.250 nan 0.000 0.442 418 V N 1.643 121.096 119.914 -0.768 0.000 2.343 418 V HA -0.265 4.119 4.120 0.440 0.000 0.247 418 V C 2.056 177.917 176.094 -0.389 0.000 1.051 418 V CA 1.904 63.632 62.300 -0.954 0.000 1.036 418 V CB -0.419 30.900 31.823 -0.840 0.000 0.654 418 V HN 0.343 nan 8.190 nan 0.000 0.451 419 K N 0.399 120.647 120.400 -0.253 0.000 2.057 419 K HA -0.122 4.462 4.320 0.440 0.000 0.207 419 K C 2.257 178.804 176.600 -0.088 0.000 1.049 419 K CA 1.532 57.738 56.287 -0.136 0.000 0.931 419 K CB -0.394 32.035 32.500 -0.117 0.000 0.714 419 K HN 0.486 nan 8.250 nan 0.000 0.440 420 A N 0.492 123.264 122.820 -0.079 0.000 2.014 420 A HA -0.110 4.474 4.320 0.440 0.000 0.218 420 A C 2.168 179.761 177.584 0.015 0.000 1.163 420 A CA 1.082 53.107 52.037 -0.019 0.000 0.652 420 A CB -0.462 18.541 19.000 0.006 0.000 0.808 420 A HN 0.383 nan 8.150 nan 0.000 0.449 421 C N -0.908 118.405 119.300 0.021 0.000 2.551 421 C HA 0.150 4.875 4.460 0.440 0.000 0.277 421 C C 1.202 176.260 174.990 0.114 0.000 1.349 421 C CA -0.276 58.815 59.018 0.122 0.000 1.750 421 C CB -1.529 26.407 27.740 0.327 0.000 2.058 421 C HN 0.679 nan 8.230 nan 0.000 0.518 422 N N 1.935 120.670 118.700 0.058 0.000 2.452 422 N HA 0.175 5.179 4.740 0.440 0.000 0.266 422 N C -2.677 172.849 175.510 0.027 0.000 1.209 422 N CA -0.660 52.425 53.050 0.058 0.000 0.929 422 N CB 0.353 38.850 38.487 0.017 0.000 1.063 422 N HN 0.196 nan 8.380 nan 0.000 0.472 423 P HA 0.001 nan 4.420 nan 0.000 0.266 423 P C 0.122 177.407 177.300 -0.025 0.000 1.195 423 P CA -0.080 63.041 63.100 0.035 0.000 0.768 423 P CB 0.655 32.392 31.700 0.062 0.000 0.838 424 Q N 1.876 121.642 119.800 -0.057 0.000 2.119 424 Q HA -0.119 4.485 4.340 0.440 0.000 0.201 424 Q C 0.018 175.744 176.000 -0.457 0.000 0.972 424 Q CA 1.627 57.269 55.803 -0.268 0.000 0.847 424 Q CB -0.180 28.357 28.738 -0.335 0.000 0.903 424 Q HN 0.521 nan 8.270 nan 0.000 0.433 425 Y N -0.375 119.915 120.300 -0.016 0.000 2.724 425 Y HA 0.614 5.427 4.550 0.439 0.000 0.370 425 Y C -0.263 175.622 175.900 -0.025 0.000 0.978 425 Y CA -0.439 57.648 58.100 -0.023 0.000 1.443 425 Y CB 0.267 38.715 38.460 -0.020 0.000 1.386 425 Y HN 0.052 nan 8.280 nan 0.000 0.557 426 A N -0.291 122.549 122.820 0.034 0.000 2.387 426 A HA 0.880 5.464 4.320 0.440 0.000 0.298 426 A C 0.564 178.142 177.584 -0.009 0.000 1.165 426 A CA -0.375 51.673 52.037 0.019 0.000 0.814 426 A CB 0.383 19.395 19.000 0.021 0.000 1.357 426 A HN 0.462 nan 8.150 nan 0.000 0.443 427 G N -0.790 108.003 108.800 -0.011 0.000 2.611 427 G HA2 0.580 4.804 3.960 0.440 0.000 0.273 427 G HA3 0.580 4.804 3.960 0.440 0.000 0.273 427 G C 0.559 175.459 174.900 -0.001 0.000 1.305 427 G CA 0.120 45.216 45.100 -0.007 0.000 1.010 427 G HN 1.711 nan 8.290 nan 0.000 0.509 428 A N -0.947 121.892 122.820 0.032 0.000 2.561 428 A HA 0.314 4.898 4.320 0.440 0.000 0.234 428 A C 0.462 178.067 177.584 0.035 0.000 1.055 428 A CA 0.097 52.160 52.037 0.044 0.000 0.756 428 A CB -0.200 18.898 19.000 0.164 0.000 0.986 428 A HN 0.526 nan 8.150 nan 0.000 0.505 429 I N 2.258 122.852 120.570 0.039 0.000 2.416 429 I HA 0.153 4.588 4.170 0.440 0.000 0.288 429 I C -0.221 175.997 176.117 0.169 0.000 1.051 429 I CA -0.271 61.097 61.300 0.114 0.000 1.375 429 I CB 1.225 39.328 38.000 0.171 0.000 1.407 429 I HN 0.275 nan 8.210 nan 0.000 0.516 430 V N 7.925 127.898 119.914 0.098 0.000 2.368 430 V HA 0.196 4.581 4.120 0.440 0.000 0.266 430 V C 0.203 176.367 176.094 0.116 0.000 1.045 430 V CA -0.439 61.896 62.300 0.058 0.000 0.899 430 V CB 1.116 32.888 31.823 -0.086 0.000 1.006 430 V HN 0.401 nan 8.190 nan 0.000 0.470 431 V N 5.962 125.933 119.914 0.094 0.000 2.483 431 V HA 0.677 5.061 4.120 0.440 0.000 0.295 431 V C -0.333 175.785 176.094 0.040 0.000 1.035 431 V CA -0.513 61.769 62.300 -0.031 0.000 0.896 431 V CB 1.513 33.251 31.823 -0.142 0.000 0.986 431 V HN 1.172 nan 8.190 nan 0.000 0.447 432 H N 1.924 120.940 119.070 -0.090 0.000 3.064 432 H HA 0.794 5.628 4.556 0.464 0.000 0.352 432 H C -0.371 174.890 175.328 -0.111 0.000 1.260 432 H CA -0.336 55.661 56.048 -0.085 0.000 1.160 432 H CB 1.215 30.948 29.762 -0.049 0.000 1.879 432 H HN 0.835 nan 8.280 nan 0.000 0.544 433 C N 0.181 119.475 119.300 -0.011 0.000 4.318 433 C HA 0.685 5.409 4.460 0.440 0.000 0.283 433 C C 1.797 176.815 174.990 0.048 0.000 4.596 433 C CA 0.283 59.258 59.018 -0.072 0.000 1.683 433 C CB 0.996 28.631 27.740 -0.175 0.000 5.427 433 C HN 0.868 nan 8.230 nan 0.000 0.521 434 S N 0.494 116.201 115.700 0.011 0.000 2.315 434 S HA 0.148 4.882 4.470 0.440 0.000 0.211 434 S C 1.966 176.626 174.600 0.099 0.000 1.029 434 S CA 1.617 59.852 58.200 0.058 0.000 0.956 434 S CB -0.893 62.362 63.200 0.091 0.000 0.918 434 S HN 1.251 nan 8.310 nan 0.000 0.470 435 A N -0.353 122.552 122.820 0.141 0.000 2.123 435 A HA 0.443 5.027 4.320 0.440 0.000 0.214 435 A C 1.672 179.286 177.584 0.049 0.000 1.152 435 A CA 1.111 53.252 52.037 0.174 0.000 0.728 435 A CB -1.047 18.019 19.000 0.111 0.000 0.814 435 A HN 1.474 nan 8.150 nan 0.000 0.464 436 G N -1.503 107.301 108.800 0.007 0.000 2.147 436 G HA2 -0.222 4.002 3.960 0.440 0.000 0.244 436 G HA3 -0.222 4.002 3.960 0.440 0.000 0.244 436 G C 0.853 175.728 174.900 -0.042 0.000 1.005 436 G CA 0.979 46.070 45.100 -0.016 0.000 0.713 436 G HN 1.664 nan 8.290 nan 0.000 0.515 437 V N -4.225 115.659 119.914 -0.050 0.000 3.165 437 V HA 0.616 5.000 4.120 0.440 0.000 0.231 437 V C 2.284 178.348 176.094 -0.050 0.000 1.365 437 V CA 1.410 63.681 62.300 -0.049 0.000 1.286 437 V CB -0.652 31.145 31.823 -0.044 0.000 1.081 437 V HN 0.939 nan 8.190 nan 0.000 0.477 438 G N 1.507 110.262 108.800 -0.074 0.000 2.770 438 G HA2 -0.170 4.054 3.960 0.440 0.000 0.212 438 G HA3 -0.170 4.054 3.960 0.440 0.000 0.212 438 G C 1.464 176.267 174.900 -0.160 0.000 1.357 438 G CA 1.216 46.263 45.100 -0.089 0.000 0.837 438 G HN 0.479 nan 8.290 nan 0.000 0.610 439 R N -0.030 120.264 120.500 -0.343 0.000 2.189 439 R HA 0.074 4.678 4.340 0.440 0.000 0.223 439 R C 2.772 178.894 176.300 -0.297 0.000 1.092 439 R CA 1.429 57.192 56.100 -0.561 0.000 0.989 439 R CB -0.702 28.981 30.300 -1.029 0.000 0.876 439 R HN 0.354 nan 8.270 nan 0.000 0.457 440 T N -0.411 114.018 114.554 -0.207 0.000 2.737 440 T HA -0.092 4.523 4.350 0.440 0.000 0.265 440 T C 1.955 176.615 174.700 -0.066 0.000 1.038 440 T CA 1.539 63.558 62.100 -0.134 0.000 1.144 440 T CB -0.503 68.300 68.868 -0.108 0.000 0.866 440 T HN 0.543 nan 8.240 nan 0.000 0.434 441 G N 1.085 109.856 108.800 -0.048 0.000 2.402 441 G HA2 -0.194 4.030 3.960 0.440 0.000 0.216 441 G HA3 -0.194 4.030 3.960 0.440 0.000 0.216 441 G C 1.718 176.634 174.900 0.028 0.000 1.162 441 G CA 1.368 46.470 45.100 0.002 0.000 0.777 441 G HN 0.446 nan 8.290 nan 0.000 0.539 442 T N 0.775 115.347 114.554 0.031 0.000 2.720 442 T HA -0.151 4.463 4.350 0.440 0.000 0.268 442 T C 1.917 176.647 174.700 0.049 0.000 1.037 442 T CA 1.215 63.365 62.100 0.083 0.000 1.144 442 T CB -0.297 68.668 68.868 0.162 0.000 0.864 442 T HN 0.260 nan 8.240 nan 0.000 0.444 443 F N 1.816 121.690 119.950 -0.126 0.000 2.075 443 F HA -0.132 4.664 4.527 0.449 0.000 0.297 443 F C 2.290 177.933 175.800 -0.262 0.000 1.113 443 F CA 0.956 58.855 58.000 -0.167 0.000 1.218 443 F CB -0.611 38.277 39.000 -0.187 0.000 0.984 443 F HN -0.105 nan 8.300 nan 0.000 0.472 444 V N -0.097 119.691 119.914 -0.209 0.000 2.287 444 V HA -0.326 4.058 4.120 0.440 0.000 0.248 444 V C 2.378 178.347 176.094 -0.208 0.000 1.053 444 V CA 1.831 63.875 62.300 -0.427 0.000 1.027 444 V CB -0.889 30.735 31.823 -0.331 0.000 0.646 444 V HN 0.310 nan 8.190 nan 0.000 0.447 445 V N -0.230 119.639 119.914 -0.074 0.000 2.343 445 V HA -0.259 4.126 4.120 0.440 0.000 0.247 445 V C 2.175 178.079 176.094 -0.317 0.000 1.051 445 V CA 2.152 64.398 62.300 -0.091 0.000 1.036 445 V CB -0.538 31.310 31.823 0.041 0.000 0.654 445 V HN 0.443 nan 8.190 nan 0.000 0.451 446 I N 0.488 120.868 120.570 -0.318 0.000 2.179 446 I HA -0.266 4.169 4.170 0.440 0.000 0.242 446 I C 2.386 178.223 176.117 -0.466 0.000 1.088 446 I CA 2.226 63.292 61.300 -0.391 0.000 1.357 446 I CB -0.481 37.306 38.000 -0.354 0.000 1.051 446 I HN 0.420 nan 8.210 nan 0.000 0.409 447 D N 1.047 121.139 120.400 -0.513 0.000 2.092 447 D HA -0.225 4.680 4.640 0.440 0.000 0.193 447 D C 2.182 178.255 176.300 -0.378 0.000 0.994 447 D CA 1.824 55.551 54.000 -0.456 0.000 0.828 447 D CB 0.042 40.602 40.800 -0.399 0.000 0.963 447 D HN 0.300 nan 8.370 nan 0.000 0.450 448 A N 0.123 122.707 122.820 -0.393 0.000 1.883 448 A HA -0.172 4.412 4.320 0.440 0.000 0.217 448 A C 2.220 179.439 177.584 -0.610 0.000 1.186 448 A CA 1.852 53.584 52.037 -0.508 0.000 0.624 448 A CB -0.574 17.761 19.000 -1.108 0.000 0.822 448 A HN 0.306 nan 8.150 nan 0.000 0.444 449 M N -0.548 118.682 119.600 -0.617 0.000 2.296 449 M HA 0.032 4.777 4.480 0.440 0.000 0.265 449 M C 2.018 177.971 176.300 -0.578 0.000 1.064 449 M CA 0.952 55.912 55.300 -0.566 0.000 1.109 449 M CB -1.264 31.042 32.600 -0.490 0.000 1.396 449 M HN 0.389 nan 8.290 nan 0.000 0.430 450 L N -0.391 120.474 121.223 -0.596 0.000 2.109 450 L HA -0.204 4.400 4.340 0.440 0.000 0.207 450 L C 2.069 178.335 176.870 -1.007 0.000 1.086 450 L CA 0.875 55.277 54.840 -0.729 0.000 0.760 450 L CB -0.597 41.059 42.059 -0.671 0.000 0.910 450 L HN 0.229 nan 8.230 nan 0.000 0.437 451 D N -0.204 119.756 120.400 -0.733 0.000 2.097 451 D HA -0.219 4.685 4.640 0.440 0.000 0.197 451 D C 2.142 177.949 176.300 -0.823 0.000 0.984 451 D CA 1.265 54.898 54.000 -0.613 0.000 0.826 451 D CB -0.068 40.556 40.800 -0.294 0.000 0.973 451 D HN 0.249 nan 8.370 nan 0.000 0.460 452 M N -0.007 118.871 119.600 -1.203 0.000 2.159 452 M HA -0.140 4.605 4.480 0.440 0.000 0.263 452 M C 2.114 178.069 176.300 -0.575 0.000 1.063 452 M CA 1.173 55.707 55.300 -1.277 0.000 1.110 452 M CB 0.001 31.997 32.600 -1.006 0.000 1.374 452 M HN -0.058 nan 8.290 nan 0.000 0.411 453 M N -0.791 118.512 119.600 -0.496 0.000 2.374 453 M HA -0.205 4.540 4.480 0.440 0.000 0.264 453 M C 1.186 177.474 176.300 -0.020 0.000 1.067 453 M CA 1.439 56.587 55.300 -0.254 0.000 1.103 453 M CB -0.188 32.267 32.600 -0.243 0.000 1.402 453 M HN 0.352 nan 8.290 nan 0.000 0.444 454 H N -2.018 116.962 119.070 -0.150 0.000 2.451 454 H HA 0.148 4.968 4.556 0.440 0.000 0.294 454 H C 2.337 177.632 175.328 -0.055 0.000 1.028 454 H CA 1.209 57.217 56.048 -0.066 0.000 1.349 454 H CB -0.507 29.223 29.762 -0.054 0.000 1.444 454 H HN 0.318 nan 8.280 nan 0.000 0.538 455 S N 0.330 116.041 115.700 0.019 0.000 2.371 455 S HA -0.102 4.632 4.470 0.440 0.000 0.224 455 S C 1.348 175.976 174.600 0.046 0.000 1.029 455 S CA 1.435 59.666 58.200 0.052 0.000 0.978 455 S CB 0.139 63.411 63.200 0.121 0.000 0.833 455 S HN 0.728 nan 8.310 nan 0.000 0.466 456 E N 0.208 120.407 120.200 -0.002 0.000 2.921 456 E HA 0.171 4.785 4.350 0.440 0.000 0.203 456 E C -0.083 176.511 176.600 -0.010 0.000 0.975 456 E CA -0.412 55.997 56.400 0.015 0.000 1.225 456 E CB -0.176 29.548 29.700 0.040 0.000 1.048 456 E HN 0.527 nan 8.360 nan 0.000 0.477 457 R N 1.107 121.597 120.500 -0.017 0.000 3.301 457 R HA -0.243 4.361 4.340 0.440 0.000 0.249 457 R C -1.138 175.119 176.300 -0.072 0.000 0.964 457 R CA 1.121 57.208 56.100 -0.022 0.000 0.653 457 R CB -2.288 28.024 30.300 0.021 0.000 1.043 457 R HN 0.257 nan 8.270 nan 0.000 0.454 458 K N -0.202 120.136 120.400 -0.103 0.000 2.533 458 K HA 0.656 5.240 4.320 0.440 0.000 0.272 458 K C -0.826 175.684 176.600 -0.150 0.000 0.985 458 K CA -0.438 55.787 56.287 -0.103 0.000 0.876 458 K CB 2.723 35.196 32.500 -0.046 0.000 1.452 458 K HN 0.206 nan 8.250 nan 0.000 0.439 459 V N -1.547 118.292 119.914 -0.125 0.000 2.841 459 V HA 0.636 5.020 4.120 0.440 0.000 0.310 459 V C -1.432 174.624 176.094 -0.063 0.000 1.090 459 V CA -0.574 61.629 62.300 -0.162 0.000 0.930 459 V CB 1.950 33.632 31.823 -0.235 0.000 1.014 459 V HN 0.788 nan 8.190 nan 0.000 0.425 460 D N 2.358 122.730 120.400 -0.047 0.000 2.656 460 D HA 0.403 5.307 4.640 0.440 0.000 0.303 460 D C 0.781 177.145 176.300 0.106 0.000 1.199 460 D CA -0.062 53.989 54.000 0.085 0.000 0.797 460 D CB 1.245 42.129 40.800 0.139 0.000 1.170 460 D HN 0.329 nan 8.370 nan 0.000 0.509 461 V N 1.225 121.139 119.914 0.000 0.000 2.255 461 V HA -0.277 4.107 4.120 0.440 0.000 0.247 461 V C 2.047 178.290 176.094 0.248 0.000 1.051 461 V CA 1.755 64.034 62.300 -0.035 0.000 1.018 461 V CB -0.909 30.637 31.823 -0.463 0.000 0.641 461 V HN 0.536 nan 8.190 nan 0.000 0.445 462 Y N 1.876 122.342 120.300 0.276 0.000 2.097 462 Y HA -0.200 4.614 4.550 0.441 0.000 0.282 462 Y C 2.399 178.438 175.900 0.232 0.000 1.152 462 Y CA 1.993 60.284 58.100 0.319 0.000 1.136 462 Y CB -1.009 37.630 38.460 0.298 0.000 0.975 462 Y HN 0.187 nan 8.280 nan 0.000 0.498 463 G N -0.645 108.326 108.800 0.285 0.000 2.446 463 G HA2 -0.353 3.871 3.960 0.440 0.000 0.217 463 G HA3 -0.353 3.871 3.960 0.440 0.000 0.217 463 G C 1.677 176.633 174.900 0.094 0.000 1.168 463 G CA 0.976 46.171 45.100 0.157 0.000 0.771 463 G HN 0.515 nan 8.290 nan 0.000 0.551 464 F N 1.094 121.065 119.950 0.035 0.000 2.146 464 F HA -0.058 4.732 4.527 0.439 0.000 0.298 464 F C 2.738 178.541 175.800 0.006 0.000 1.096 464 F CA 1.297 59.312 58.000 0.025 0.000 1.275 464 F CB -0.171 38.844 39.000 0.025 0.000 1.008 464 F HN 0.005 nan 8.300 nan 0.000 0.480 465 V N -0.707 119.259 119.914 0.086 0.000 2.407 465 V HA -0.279 4.105 4.120 0.440 0.000 0.248 465 V C 2.426 178.438 176.094 -0.137 0.000 1.055 465 V CA 2.019 64.325 62.300 0.011 0.000 1.049 465 V CB -0.971 30.959 31.823 0.179 0.000 0.662 465 V HN 0.322 nan 8.190 nan 0.000 0.455 466 S N -0.417 115.155 115.700 -0.215 0.000 2.368 466 S HA -0.195 4.539 4.470 0.440 0.000 0.225 466 S C 2.112 176.609 174.600 -0.173 0.000 1.030 466 S CA 1.532 59.582 58.200 -0.249 0.000 0.999 466 S CB -0.290 62.696 63.200 -0.358 0.000 0.844 466 S HN 0.543 nan 8.310 nan 0.000 0.459 467 R N 1.061 121.444 120.500 -0.195 0.000 2.070 467 R HA -0.021 4.583 4.340 0.440 0.000 0.233 467 R C 2.463 178.639 176.300 -0.206 0.000 1.137 467 R CA 1.678 57.664 56.100 -0.190 0.000 0.945 467 R CB -0.681 29.492 30.300 -0.212 0.000 0.845 467 R HN 0.589 nan 8.270 nan 0.000 0.430 468 I N -1.383 118.982 120.570 -0.341 0.000 2.756 468 I HA -0.117 4.317 4.170 0.440 0.000 0.262 468 I C 1.645 177.719 176.117 -0.072 0.000 1.225 468 I CA 1.140 62.298 61.300 -0.237 0.000 1.472 468 I CB -0.255 37.547 38.000 -0.330 0.000 1.094 468 I HN -0.022 nan 8.210 nan 0.000 0.454 469 R N 1.440 121.905 120.500 -0.058 0.000 2.280 469 R HA 0.090 4.694 4.340 0.440 0.000 0.207 469 R C 2.192 178.578 176.300 0.144 0.000 1.043 469 R CA 0.916 57.033 56.100 0.027 0.000 1.006 469 R CB -0.108 30.184 30.300 -0.012 0.000 0.885 469 R HN 0.554 nan 8.270 nan 0.000 0.467 470 A N 0.319 123.201 122.820 0.102 0.000 2.169 470 A HA -0.063 4.521 4.320 0.440 0.000 0.212 470 A C 1.694 179.488 177.584 0.351 0.000 1.153 470 A CA 0.589 52.722 52.037 0.160 0.000 0.756 470 A CB 0.152 19.188 19.000 0.061 0.000 0.813 470 A HN 0.270 nan 8.150 nan 0.000 0.471 471 Q N -1.524 118.427 119.800 0.253 0.000 2.324 471 Q HA 0.215 4.819 4.340 0.440 0.000 0.207 471 Q C 0.778 176.857 176.000 0.131 0.000 0.928 471 Q CA 0.341 56.263 55.803 0.198 0.000 0.890 471 Q CB 0.540 29.338 28.738 0.100 0.000 1.001 471 Q HN 0.480 nan 8.270 nan 0.000 0.517 472 R N 0.458 120.992 120.500 0.058 0.000 2.566 472 R HA 0.264 4.869 4.340 0.440 0.000 0.271 472 R C -1.106 175.100 176.300 -0.157 0.000 1.071 472 R CA -0.595 55.387 56.100 -0.196 0.000 0.915 472 R CB 1.312 31.525 30.300 -0.144 0.000 1.228 472 R HN 0.315 nan 8.270 nan 0.000 0.449 473 C N 2.393 121.472 119.300 -0.369 0.000 2.689 473 C HA 0.213 4.938 4.460 0.440 0.000 0.409 473 C C 0.812 175.762 174.990 -0.067 0.000 1.293 473 C CA -0.096 58.845 59.018 -0.129 0.000 2.136 473 C CB 0.481 28.131 27.740 -0.151 0.000 2.719 473 C HN 1.019 nan 8.230 nan 0.000 0.644 474 Q N -0.222 119.568 119.800 -0.017 0.000 2.437 474 Q HA -0.185 4.420 4.340 0.440 0.000 0.274 474 Q C -0.260 175.752 176.000 0.019 0.000 1.165 474 Q CA 0.752 56.555 55.803 -0.001 0.000 0.925 474 Q CB -0.671 28.065 28.738 -0.003 0.000 1.327 474 Q HN 0.839 nan 8.270 nan 0.000 0.505 475 M N 0.470 120.078 119.600 0.013 0.000 2.356 475 M HA 0.051 4.795 4.480 0.440 0.000 0.348 475 M C 0.526 176.889 176.300 0.105 0.000 1.595 475 M CA 0.803 56.123 55.300 0.034 0.000 1.095 475 M CB 0.028 32.637 32.600 0.016 0.000 1.963 475 M HN 0.127 nan 8.290 nan 0.000 0.459 476 V N 4.098 124.091 119.914 0.132 0.000 3.444 476 V HA -0.220 4.164 4.120 0.440 0.000 0.446 476 V C 1.112 177.392 176.094 0.310 0.000 0.680 476 V CA 0.237 62.681 62.300 0.240 0.000 1.936 476 V CB -1.607 30.449 31.823 0.388 0.000 2.391 476 V HN 0.961 nan 8.190 nan 0.000 0.491 477 Q N 1.022 120.938 119.800 0.193 0.000 2.123 477 Q HA -0.017 4.587 4.340 0.440 0.000 0.199 477 Q C 1.256 177.402 176.000 0.244 0.000 0.966 477 Q CA 1.716 57.634 55.803 0.191 0.000 0.845 477 Q CB 0.382 29.158 28.738 0.064 0.000 0.907 477 Q HN 1.036 nan 8.270 nan 0.000 0.439 478 T N -2.139 112.448 114.554 0.054 0.000 2.942 478 T HA 0.136 4.750 4.350 0.440 0.000 0.289 478 T C 0.370 174.598 174.700 -0.787 0.000 1.044 478 T CA -0.425 61.550 62.100 -0.208 0.000 1.023 478 T CB 1.490 70.317 68.868 -0.068 0.000 1.123 478 T HN 0.075 nan 8.240 nan 0.000 0.512 479 D N 1.402 121.213 120.400 -0.982 0.000 2.224 479 D HA -0.102 4.802 4.640 0.440 0.000 0.205 479 D C 1.735 177.840 176.300 -0.326 0.000 0.965 479 D CA 0.854 54.270 54.000 -0.973 0.000 0.852 479 D CB -0.318 40.164 40.800 -0.529 0.000 0.947 479 D HN 0.349 nan 8.370 nan 0.000 0.494 480 M N 0.157 119.647 119.600 -0.183 0.000 2.254 480 M HA -0.009 4.735 4.480 0.440 0.000 0.265 480 M C 2.109 178.426 176.300 0.029 0.000 1.066 480 M CA 1.092 56.363 55.300 -0.048 0.000 1.123 480 M CB -0.793 31.796 32.600 -0.019 0.000 1.388 480 M HN 0.148 nan 8.290 nan 0.000 0.425 481 Q N -1.237 118.588 119.800 0.042 0.000 2.119 481 Q HA -0.192 4.412 4.340 0.440 0.000 0.201 481 Q C 1.976 178.095 176.000 0.198 0.000 0.972 481 Q CA 1.376 57.292 55.803 0.189 0.000 0.847 481 Q CB -0.242 28.605 28.738 0.182 0.000 0.903 481 Q HN 0.457 nan 8.270 nan 0.000 0.433 482 Y N 0.526 120.794 120.300 -0.053 0.000 2.145 482 Y HA -0.251 4.563 4.550 0.440 0.000 0.286 482 Y C 2.073 177.929 175.900 -0.072 0.000 1.145 482 Y CA 1.276 59.374 58.100 -0.004 0.000 1.148 482 Y CB -0.150 38.298 38.460 -0.020 0.000 0.981 482 Y HN -0.141 nan 8.280 nan 0.000 0.507 483 V N -0.375 119.474 119.914 -0.107 0.000 2.427 483 V HA -0.283 4.101 4.120 0.440 0.000 0.248 483 V C 2.120 178.131 176.094 -0.139 0.000 1.051 483 V CA 1.852 63.931 62.300 -0.367 0.000 1.048 483 V CB -1.037 30.644 31.823 -0.237 0.000 0.666 483 V HN 0.449 nan 8.190 nan 0.000 0.456 484 F N 0.664 120.534 119.950 -0.134 0.000 2.171 484 F HA -0.165 4.626 4.527 0.440 0.000 0.300 484 F C 2.056 177.798 175.800 -0.096 0.000 1.090 484 F CA 1.399 59.346 58.000 -0.088 0.000 1.293 484 F CB -0.242 38.744 39.000 -0.024 0.000 1.013 484 F HN 0.069 nan 8.300 nan 0.000 0.486 485 I N -1.159 119.329 120.570 -0.136 0.000 2.127 485 I HA -0.376 4.058 4.170 0.440 0.000 0.241 485 I C 2.155 178.051 176.117 -0.369 0.000 1.075 485 I CA 1.667 62.789 61.300 -0.296 0.000 1.334 485 I CB -0.820 37.001 38.000 -0.299 0.000 1.040 485 I HN 0.082 nan 8.210 nan 0.000 0.405 486 Y N 1.160 121.220 120.300 -0.399 0.000 2.128 486 Y HA -0.292 4.522 4.550 0.441 0.000 0.284 486 Y C 2.840 178.598 175.900 -0.236 0.000 1.154 486 Y CA 1.646 59.562 58.100 -0.306 0.000 1.149 486 Y CB -0.392 37.862 38.460 -0.344 0.000 0.976 486 Y HN 0.204 nan 8.280 nan 0.000 0.505 487 Q N -0.779 118.958 119.800 -0.104 0.000 2.170 487 Q HA -0.185 4.419 4.340 0.440 0.000 0.203 487 Q C 2.540 178.403 176.000 -0.228 0.000 0.976 487 Q CA 1.184 56.909 55.803 -0.130 0.000 0.858 487 Q CB -0.346 28.313 28.738 -0.132 0.000 0.907 487 Q HN 0.546 nan 8.270 nan 0.000 0.433 488 A N 0.764 123.342 122.820 -0.403 0.000 1.898 488 A HA -0.152 4.433 4.320 0.440 0.000 0.216 488 A C 2.007 179.442 177.584 -0.247 0.000 1.181 488 A CA 0.951 52.744 52.037 -0.406 0.000 0.620 488 A CB -0.373 18.281 19.000 -0.578 0.000 0.819 488 A HN 0.199 nan 8.150 nan 0.000 0.442 489 L N -0.927 120.148 121.223 -0.247 0.000 2.012 489 L HA -0.148 4.456 4.340 0.440 0.000 0.210 489 L C 2.414 179.243 176.870 -0.068 0.000 1.073 489 L CA 1.643 56.369 54.840 -0.191 0.000 0.748 489 L CB -1.162 40.742 42.059 -0.259 0.000 0.891 489 L HN 0.440 nan 8.230 nan 0.000 0.431 490 L N -0.411 120.788 121.223 -0.040 0.000 2.017 490 L HA -0.189 4.416 4.340 0.440 0.000 0.208 490 L C 2.550 179.439 176.870 0.032 0.000 1.073 490 L CA 1.685 56.551 54.840 0.045 0.000 0.745 490 L CB -0.654 41.436 42.059 0.052 0.000 0.894 490 L HN 0.327 nan 8.230 nan 0.000 0.432 491 E N -1.197 118.982 120.200 -0.035 0.000 2.085 491 E HA -0.309 4.305 4.350 0.440 0.000 0.194 491 E C 2.322 178.844 176.600 -0.129 0.000 0.994 491 E CA 1.795 58.164 56.400 -0.053 0.000 0.801 491 E CB -0.422 29.241 29.700 -0.061 0.000 0.743 491 E HN 0.679 nan 8.360 nan 0.000 0.453 492 H N -1.354 117.553 119.070 -0.273 0.000 2.395 492 H HA -0.128 4.693 4.556 0.441 0.000 0.299 492 H C 1.776 176.793 175.328 -0.518 0.000 1.070 492 H CA 1.509 57.223 56.048 -0.557 0.000 1.356 492 H CB -0.135 29.392 29.762 -0.391 0.000 1.401 492 H HN 0.334 nan 8.280 nan 0.000 0.524 493 Y N 1.425 121.548 120.300 -0.296 0.000 2.163 493 Y HA -0.152 4.662 4.550 0.440 0.000 0.288 493 Y C 2.397 178.190 175.900 -0.177 0.000 1.136 493 Y CA 1.467 59.445 58.100 -0.203 0.000 1.147 493 Y CB -0.573 37.837 38.460 -0.084 0.000 0.987 493 Y HN 0.107 nan 8.280 nan 0.000 0.509 494 L N -1.705 119.393 121.223 -0.207 0.000 2.179 494 L HA -0.092 4.512 4.340 0.440 0.000 0.208 494 L C 0.453 177.272 176.870 -0.085 0.000 1.096 494 L CA 0.506 55.226 54.840 -0.201 0.000 0.779 494 L CB -0.589 41.438 42.059 -0.054 0.000 0.922 494 L HN 0.186 nan 8.230 nan 0.000 0.443 495 Y N 0.000 120.213 120.300 -0.144 0.000 2.660 495 Y HA 0.000 4.814 4.550 0.440 0.000 0.201 495 Y CA 0.000 58.023 58.100 -0.128 0.000 1.940 495 Y CB 0.000 38.349 38.460 -0.185 0.000 1.050 495 Y HN 0.000 nan 8.280 nan 0.000 0.758