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 2acl_1_H DATA FIRST_RESID 202 DATA SEQUENCE VQLSPEQLGM IEKLVAAQQQ CNRRSFSDRL RVTPWPIAPD PQSREARQQR DATA SEQUENCE FAHFTELAIV SVQEIVDFAK QLPGFLQLSR EDQIALLKTS AIEVMLLETS DATA SEQUENCE RRYNPGSESI TFLKDFSYNR EDFAKAGLQV EFINPIFEFS RAMNELQLND DATA SEQUENCE AEFALLIAIS IFSADRPNVQ DQLQVERLQH TYVEALHAYV SINHPHDPLM DATA SEQUENCE FPRMLMKLVS LRTLSSVHSE QVFALRLQDK KLPPLLSEIW DVHE 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 202 V HA 0.000 nan 4.120 nan 0.000 0.244 202 V C 0.000 176.029 176.094 -0.109 0.000 1.182 202 V CA 0.000 62.240 62.300 -0.100 0.000 1.235 202 V CB 0.000 31.732 31.823 -0.151 0.000 1.184 203 Q N 3.120 122.869 119.800 -0.085 0.000 2.495 203 Q HA 0.783 5.123 4.340 0.000 0.000 0.283 203 Q C -1.112 174.852 176.000 -0.060 0.000 1.097 203 Q CA -0.943 54.814 55.803 -0.077 0.000 0.836 203 Q CB 2.431 31.134 28.738 -0.058 0.000 1.426 203 Q HN 0.695 nan 8.270 nan 0.000 0.459 204 L N 1.601 122.801 121.223 -0.039 0.000 2.439 204 L HA 0.266 4.606 4.340 0.000 0.000 0.269 204 L C 0.087 176.948 176.870 -0.015 0.000 1.179 204 L CA -0.104 54.731 54.840 -0.009 0.000 0.828 204 L CB 1.193 43.272 42.059 0.034 0.000 1.106 204 L HN 0.707 nan 8.230 nan 0.000 0.467 205 S N 1.686 117.376 115.700 -0.016 0.000 2.593 205 S HA 0.446 4.916 4.470 0.000 0.000 0.297 205 S C -1.993 172.598 174.600 -0.015 0.000 1.112 205 S CA -1.406 56.782 58.200 -0.022 0.000 1.043 205 S CB 1.849 65.029 63.200 -0.033 0.000 1.054 205 S HN 0.355 nan 8.310 nan 0.000 0.516 206 P HA -0.202 nan 4.420 nan 0.000 0.217 206 P C 1.439 178.730 177.300 -0.015 0.000 1.162 206 P CA 1.483 64.576 63.100 -0.011 0.000 0.901 206 P CB 0.046 31.738 31.700 -0.013 0.000 0.793 207 E N -0.374 119.810 120.200 -0.027 0.000 2.097 207 E HA -0.231 4.119 4.350 0.000 0.000 0.196 207 E C 2.077 178.650 176.600 -0.044 0.000 1.000 207 E CA 1.405 57.781 56.400 -0.039 0.000 0.804 207 E CB -0.567 29.101 29.700 -0.054 0.000 0.740 207 E HN 0.510 nan 8.360 nan 0.000 0.454 208 Q N 0.009 119.786 119.800 -0.039 0.000 2.020 208 Q HA -0.092 4.248 4.340 0.000 0.000 0.198 208 Q C 2.375 178.377 176.000 0.004 0.000 0.974 208 Q CA 0.684 56.469 55.803 -0.030 0.000 0.829 208 Q CB -0.274 28.453 28.738 -0.019 0.000 0.894 208 Q HN 0.121 nan 8.270 nan 0.000 0.433 209 L N 1.240 122.475 121.223 0.020 0.000 2.043 209 L HA -0.133 4.207 4.340 0.000 0.000 0.212 209 L C 2.075 178.960 176.870 0.024 0.000 1.075 209 L CA 2.390 57.254 54.840 0.039 0.000 0.752 209 L CB -1.125 40.956 42.059 0.036 0.000 0.891 209 L HN 0.226 nan 8.230 nan 0.000 0.432 210 G N -0.795 108.011 108.800 0.010 0.000 2.459 210 G HA2 -0.369 3.591 3.960 0.000 0.000 0.217 210 G HA3 -0.369 3.591 3.960 0.000 0.000 0.217 210 G C 1.653 176.560 174.900 0.012 0.000 1.183 210 G CA 1.050 46.154 45.100 0.007 0.000 0.776 210 G HN 0.501 nan 8.290 nan 0.000 0.552 211 M N 0.122 119.724 119.600 0.003 0.000 2.073 211 M HA -0.095 4.386 4.480 0.000 0.000 0.258 211 M C 2.553 178.888 176.300 0.059 0.000 1.070 211 M CA 1.683 56.996 55.300 0.022 0.000 1.103 211 M CB -0.322 32.258 32.600 -0.034 0.000 1.321 211 M HN 0.273 nan 8.290 nan 0.000 0.405 212 I N 0.398 120.989 120.570 0.035 0.000 2.091 212 I HA -0.327 3.843 4.170 0.000 0.000 0.239 212 I C 2.373 178.499 176.117 0.015 0.000 1.061 212 I CA 1.499 62.804 61.300 0.009 0.000 1.317 212 I CB -0.742 37.211 38.000 -0.077 0.000 1.031 212 I HN 0.352 nan 8.210 nan 0.000 0.401 213 E N 0.726 120.936 120.200 0.017 0.000 2.153 213 E HA -0.234 4.116 4.350 0.000 0.000 0.194 213 E C 1.979 178.596 176.600 0.028 0.000 0.988 213 E CA 0.976 57.390 56.400 0.023 0.000 0.811 213 E CB -0.394 29.321 29.700 0.025 0.000 0.746 213 E HN 0.437 nan 8.360 nan 0.000 0.466 214 K N 0.592 121.009 120.400 0.028 0.000 2.147 214 K HA -0.098 4.223 4.320 0.000 0.000 0.205 214 K C 2.111 178.721 176.600 0.016 0.000 1.049 214 K CA 0.611 56.909 56.287 0.019 0.000 0.936 214 K CB -0.001 32.511 32.500 0.019 0.000 0.722 214 K HN 0.064 nan 8.250 nan 0.000 0.446 215 L N 0.141 121.393 121.223 0.049 0.000 1.982 215 L HA -0.170 4.170 4.340 0.000 0.000 0.206 215 L C 2.307 179.253 176.870 0.127 0.000 1.078 215 L CA 0.885 55.773 54.840 0.080 0.000 0.749 215 L CB -0.584 41.574 42.059 0.164 0.000 0.894 215 L HN -0.042 nan 8.230 nan 0.000 0.436 216 V N 0.501 120.478 119.914 0.104 0.000 2.428 216 V HA -0.387 3.733 4.120 0.000 0.000 0.255 216 V C 2.656 178.794 176.094 0.073 0.000 1.080 216 V CA 1.936 64.288 62.300 0.086 0.000 1.083 216 V CB -1.306 30.543 31.823 0.043 0.000 0.665 216 V HN 0.551 nan 8.190 nan 0.000 0.461 217 A N -0.131 122.721 122.820 0.053 0.000 1.873 217 A HA 0.001 4.322 4.320 0.000 0.000 0.215 217 A C 2.463 180.074 177.584 0.045 0.000 1.186 217 A CA 1.882 53.940 52.037 0.035 0.000 0.616 217 A CB -0.793 18.218 19.000 0.018 0.000 0.823 217 A HN 0.594 nan 8.150 nan 0.000 0.442 218 A N -1.006 121.845 122.820 0.051 0.000 1.908 218 A HA -0.216 4.105 4.320 0.000 0.000 0.218 218 A C 2.109 179.798 177.584 0.175 0.000 1.181 218 A CA 1.637 53.709 52.037 0.059 0.000 0.627 218 A CB -0.578 18.376 19.000 -0.078 0.000 0.818 218 A HN 0.533 nan 8.150 nan 0.000 0.445 219 Q N -0.564 119.392 119.800 0.261 0.000 2.234 219 Q HA -0.228 4.112 4.340 0.000 0.000 0.206 219 Q C 2.139 178.187 176.000 0.081 0.000 0.980 219 Q CA 1.769 57.689 55.803 0.196 0.000 0.869 219 Q CB -0.200 28.615 28.738 0.129 0.000 0.912 219 Q HN 0.826 nan 8.270 nan 0.000 0.436 220 Q N -0.337 119.498 119.800 0.057 0.000 2.163 220 Q HA -0.096 4.244 4.340 0.000 0.000 0.198 220 Q C 2.083 178.086 176.000 0.006 0.000 0.954 220 Q CA 0.529 56.339 55.803 0.010 0.000 0.851 220 Q CB 0.021 28.758 28.738 -0.001 0.000 0.928 220 Q HN 0.358 nan 8.270 nan 0.000 0.459 221 Q N 0.471 120.286 119.800 0.025 0.000 1.993 221 Q HA -0.187 4.154 4.340 0.000 0.000 0.202 221 Q C 2.175 178.194 176.000 0.032 0.000 0.984 221 Q CA 1.813 57.627 55.803 0.019 0.000 0.837 221 Q CB -0.102 28.648 28.738 0.019 0.000 0.902 221 Q HN 0.442 nan 8.270 nan 0.000 0.423 222 C N 0.957 120.293 119.300 0.060 0.000 2.410 222 C HA -0.099 4.361 4.460 0.000 0.000 0.281 222 C C 2.469 177.502 174.990 0.071 0.000 1.318 222 C CA 0.949 60.009 59.018 0.070 0.000 1.776 222 C CB -1.741 26.064 27.740 0.109 0.000 1.942 222 C HN 0.679 nan 8.230 nan 0.000 0.508 223 N N 0.805 119.539 118.700 0.057 0.000 2.120 223 N HA -0.122 4.618 4.740 0.000 0.000 0.188 223 N C 1.934 177.485 175.510 0.069 0.000 1.024 223 N CA 1.498 54.583 53.050 0.059 0.000 0.852 223 N CB -0.200 38.290 38.487 0.004 0.000 1.003 223 N HN 0.464 nan 8.380 nan 0.000 0.424 224 R N -0.315 120.178 120.500 -0.011 0.000 2.100 224 R HA 0.178 4.518 4.340 0.000 0.000 0.220 224 R C 1.809 178.158 176.300 0.082 0.000 1.091 224 R CA 0.580 56.647 56.100 -0.055 0.000 0.986 224 R CB -0.054 30.181 30.300 -0.110 0.000 0.888 224 R HN 0.263 nan 8.270 nan 0.000 0.444 225 R N 0.190 120.733 120.500 0.072 0.000 2.377 225 R HA -0.027 4.314 4.340 0.000 0.000 0.207 225 R C 1.308 177.675 176.300 0.112 0.000 1.075 225 R CA 0.692 56.838 56.100 0.077 0.000 1.035 225 R CB -0.036 30.293 30.300 0.049 0.000 0.857 225 R HN -0.020 nan 8.270 nan 0.000 0.475 226 S N -0.287 115.524 115.700 0.185 0.000 2.588 226 S HA 0.173 4.643 4.470 0.000 0.000 0.245 226 S C -0.146 174.621 174.600 0.278 0.000 1.021 226 S CA -0.536 57.776 58.200 0.188 0.000 1.006 226 S CB 0.141 63.437 63.200 0.159 0.000 0.830 226 S HN 0.167 nan 8.310 nan 0.000 0.468 227 F N 1.554 121.518 119.950 0.023 0.000 2.805 227 F HA 0.355 4.883 4.527 0.000 0.000 0.317 227 F C 1.612 177.432 175.800 0.034 0.000 1.146 227 F CA -0.335 57.686 58.000 0.036 0.000 1.265 227 F CB 0.720 39.735 39.000 0.026 0.000 0.992 227 F HN 0.386 nan 8.300 nan 0.000 0.511 228 S N -2.828 112.943 115.700 0.119 0.000 2.619 228 S HA 0.079 4.549 4.470 0.000 0.000 0.238 228 S C 1.142 175.759 174.600 0.029 0.000 1.068 228 S CA -0.058 58.185 58.200 0.072 0.000 0.926 228 S CB 0.065 63.305 63.200 0.067 0.000 0.864 228 S HN 0.128 nan 8.310 nan 0.000 0.493 229 D N 1.747 122.153 120.400 0.011 0.000 2.348 229 D HA 0.060 4.700 4.640 0.000 0.000 0.211 229 D C 1.777 178.049 176.300 -0.046 0.000 0.998 229 D CA 0.199 54.188 54.000 -0.018 0.000 0.873 229 D CB -0.045 40.740 40.800 -0.026 0.000 0.925 229 D HN 0.437 nan 8.370 nan 0.000 0.524 230 R N 1.110 121.571 120.500 -0.065 0.000 2.316 230 R HA 0.009 4.350 4.340 0.000 0.000 0.202 230 R C 1.024 177.318 176.300 -0.010 0.000 1.029 230 R CA 0.229 56.272 56.100 -0.094 0.000 1.018 230 R CB -0.038 30.106 30.300 -0.259 0.000 0.888 230 R HN 0.138 nan 8.270 nan 0.000 0.471 231 L N 0.901 122.125 121.223 0.001 0.000 2.851 231 L HA 0.267 4.607 4.340 0.000 0.000 0.237 231 L C 0.723 177.604 176.870 0.018 0.000 1.257 231 L CA 0.105 54.961 54.840 0.027 0.000 1.061 231 L CB 0.171 42.249 42.059 0.031 0.000 1.372 231 L HN 0.128 nan 8.230 nan 0.000 0.493 232 R N -1.737 118.765 120.500 0.003 0.000 2.532 232 R HA 0.166 4.506 4.340 0.000 0.000 0.312 232 R C -0.112 176.178 176.300 -0.015 0.000 0.923 232 R CA -0.218 55.878 56.100 -0.007 0.000 1.115 232 R CB 0.966 31.252 30.300 -0.022 0.000 1.703 232 R HN -0.018 nan 8.270 nan 0.000 0.498 233 V N 3.205 123.107 119.914 -0.019 0.000 2.421 233 V HA 0.035 4.155 4.120 0.000 0.000 0.271 233 V C 0.485 176.622 176.094 0.071 0.000 1.031 233 V CA 0.400 62.680 62.300 -0.033 0.000 1.032 233 V CB 0.801 32.548 31.823 -0.126 0.000 1.009 233 V HN 0.176 nan 8.190 nan 0.000 0.477 234 T N 9.105 123.703 114.554 0.073 0.000 2.704 234 T HA 0.042 4.392 4.350 0.000 0.000 0.271 234 T C -1.998 172.801 174.700 0.166 0.000 1.000 234 T CA -0.333 61.824 62.100 0.095 0.000 1.216 234 T CB -0.077 68.829 68.868 0.064 0.000 0.961 234 T HN 0.510 nan 8.240 nan 0.000 0.515 235 P HA -0.087 nan 4.420 nan 0.000 0.266 235 P C -0.071 177.250 177.300 0.035 0.000 1.180 235 P CA -0.222 62.946 63.100 0.113 0.000 0.765 235 P CB 0.432 32.192 31.700 0.100 0.000 0.806 236 W N 5.105 126.264 121.300 -0.235 0.000 2.304 236 W HA 0.165 4.825 4.660 0.000 0.000 0.313 236 W C -2.314 174.152 176.519 -0.088 0.000 1.323 236 W CA -1.930 55.236 57.345 -0.299 0.000 1.223 236 W CB -0.158 29.097 29.460 -0.341 0.000 1.237 236 W HN 0.415 nan 8.180 nan 0.000 0.535 237 P HA -0.154 nan 4.420 nan 0.000 0.268 237 P C 0.825 177.997 177.300 -0.215 0.000 1.189 237 P CA 0.774 63.622 63.100 -0.420 0.000 0.771 237 P CB 0.690 32.046 31.700 -0.573 0.000 0.822 238 I N 0.035 120.553 120.570 -0.087 0.000 3.904 238 I HA 0.352 4.522 4.170 0.000 0.000 0.235 238 I C 0.542 176.656 176.117 -0.006 0.000 1.062 238 I CA -0.365 60.937 61.300 0.003 0.000 1.574 238 I CB -1.193 36.821 38.000 0.024 0.000 1.503 238 I HN 0.158 nan 8.210 nan 0.000 0.463 239 A N 4.146 126.956 122.820 -0.016 0.000 2.591 239 A HA -0.020 4.300 4.320 0.000 0.000 0.265 239 A C -1.924 175.652 177.584 -0.013 0.000 0.946 239 A CA -0.154 51.875 52.037 -0.013 0.000 0.928 239 A CB -1.265 17.721 19.000 -0.024 0.000 0.816 239 A HN 0.513 nan 8.150 nan 0.000 0.466 240 P HA 0.165 nan 4.420 nan 0.000 0.237 240 P C -1.156 176.144 177.300 -0.000 0.000 1.788 240 P CA -0.227 62.880 63.100 0.011 0.000 1.061 240 P CB 0.042 31.756 31.700 0.023 0.000 1.967 241 D N 4.231 124.623 120.400 -0.015 0.000 2.339 241 D HA 0.091 4.732 4.640 0.000 0.000 0.241 241 D C -0.608 175.683 176.300 -0.015 0.000 1.183 241 D CA -1.603 52.386 54.000 -0.019 0.000 0.859 241 D CB 0.796 41.575 40.800 -0.034 0.000 1.067 241 D HN 0.289 nan 8.370 nan 0.000 0.484 242 P HA -0.148 nan 4.420 nan 0.000 0.225 242 P C 0.310 177.604 177.300 -0.011 0.000 1.148 242 P CA 0.843 63.940 63.100 -0.005 0.000 0.779 242 P CB 0.773 32.471 31.700 -0.002 0.000 0.780 243 Q N -0.510 119.279 119.800 -0.019 0.000 2.601 243 Q HA 0.134 4.474 4.340 0.000 0.000 0.284 243 Q C -0.936 175.045 176.000 -0.033 0.000 0.736 243 Q CA -0.103 55.685 55.803 -0.025 0.000 1.048 243 Q CB 0.250 28.976 28.738 -0.021 0.000 1.438 243 Q HN -0.136 nan 8.270 nan 0.000 0.370 244 S N 0.516 116.193 115.700 -0.038 0.000 2.429 244 S HA 0.162 4.632 4.470 0.000 0.000 0.292 244 S C 0.807 175.375 174.600 -0.053 0.000 1.183 244 S CA -0.167 58.007 58.200 -0.045 0.000 1.088 244 S CB 0.527 63.697 63.200 -0.051 0.000 1.018 244 S HN 0.501 nan 8.310 nan 0.000 0.511 245 R N 3.220 123.691 120.500 -0.049 0.000 2.346 245 R HA 0.101 4.441 4.340 0.000 0.000 0.199 245 R C 0.781 177.047 176.300 -0.057 0.000 1.015 245 R CA 1.082 57.148 56.100 -0.056 0.000 1.058 245 R CB 0.017 30.287 30.300 -0.050 0.000 0.921 245 R HN 0.568 nan 8.270 nan 0.000 0.475 246 E N -2.252 117.916 120.200 -0.053 0.000 2.500 246 E HA 0.223 4.573 4.350 0.000 0.000 0.217 246 E C 1.077 177.642 176.600 -0.057 0.000 0.848 246 E CA 0.784 57.156 56.400 -0.048 0.000 1.217 246 E CB 0.275 29.952 29.700 -0.038 0.000 1.217 246 E HN 0.255 nan 8.360 nan 0.000 0.573 247 A N 1.250 124.026 122.820 -0.072 0.000 2.030 247 A HA -0.008 4.312 4.320 0.000 0.000 0.215 247 A C 2.117 179.624 177.584 -0.128 0.000 1.164 247 A CA 0.889 52.864 52.037 -0.103 0.000 0.697 247 A CB -0.176 18.761 19.000 -0.105 0.000 0.827 247 A HN 0.010 nan 8.150 nan 0.000 0.457 248 R N -0.102 120.338 120.500 -0.100 0.000 2.241 248 R HA -0.147 4.193 4.340 0.000 0.000 0.224 248 R C 2.020 178.280 176.300 -0.067 0.000 1.101 248 R CA 1.758 57.800 56.100 -0.098 0.000 0.995 248 R CB -0.357 29.889 30.300 -0.090 0.000 0.870 248 R HN 0.568 nan 8.270 nan 0.000 0.463 249 Q N -0.276 119.496 119.800 -0.046 0.000 2.163 249 Q HA -0.062 4.278 4.340 0.000 0.000 0.198 249 Q C 1.904 177.951 176.000 0.079 0.000 0.954 249 Q CA 1.599 57.423 55.803 0.034 0.000 0.851 249 Q CB -0.054 28.693 28.738 0.015 0.000 0.928 249 Q HN 0.498 nan 8.270 nan 0.000 0.459 250 Q N -0.213 119.569 119.800 -0.029 0.000 2.046 250 Q HA -0.139 4.202 4.340 0.000 0.000 0.200 250 Q C 1.994 177.942 176.000 -0.086 0.000 0.975 250 Q CA 1.404 57.172 55.803 -0.057 0.000 0.836 250 Q CB 0.019 28.683 28.738 -0.123 0.000 0.896 250 Q HN 0.327 nan 8.270 nan 0.000 0.428 251 R N -0.494 119.844 120.500 -0.270 0.000 2.105 251 R HA -0.177 4.163 4.340 0.000 0.000 0.239 251 R C 2.152 178.521 176.300 0.115 0.000 1.135 251 R CA 1.547 57.379 56.100 -0.447 0.000 0.967 251 R CB -0.507 29.304 30.300 -0.815 0.000 0.861 251 R HN 0.337 nan 8.270 nan 0.000 0.442 252 F N 1.380 121.316 119.950 -0.024 0.000 2.075 252 F HA -0.211 4.316 4.527 0.000 0.000 0.297 252 F C 2.459 178.328 175.800 0.115 0.000 1.113 252 F CA 1.485 59.521 58.000 0.061 0.000 1.218 252 F CB -0.223 38.782 39.000 0.009 0.000 0.984 252 F HN 0.016 nan 8.300 nan 0.000 0.472 253 A N -0.669 122.148 122.820 -0.004 0.000 1.978 253 A HA -0.315 4.005 4.320 0.000 0.000 0.220 253 A C 1.890 179.433 177.584 -0.069 0.000 1.170 253 A CA 2.153 54.121 52.037 -0.115 0.000 0.636 253 A CB -1.400 17.596 19.000 -0.006 0.000 0.810 253 A HN 0.732 nan 8.150 nan 0.000 0.448 254 H N -1.871 117.185 119.070 -0.024 0.000 2.293 254 H HA -0.099 4.457 4.556 0.000 0.000 0.300 254 H C 1.708 177.020 175.328 -0.028 0.000 1.082 254 H CA 2.142 58.198 56.048 0.013 0.000 1.308 254 H CB -0.461 29.417 29.762 0.193 0.000 1.375 254 H HN 0.415 nan 8.280 nan 0.000 0.495 255 F N 0.763 120.634 119.950 -0.131 0.000 2.102 255 F HA -0.232 4.295 4.527 0.000 0.000 0.298 255 F C 2.758 178.382 175.800 -0.294 0.000 1.105 255 F CA 2.161 60.019 58.000 -0.236 0.000 1.239 255 F CB -0.410 38.559 39.000 -0.051 0.000 0.991 255 F HN 0.411 nan 8.300 nan 0.000 0.474 256 T N -2.567 111.887 114.554 -0.167 0.000 2.821 256 T HA -0.194 4.156 4.350 0.000 0.000 0.267 256 T C 1.708 176.263 174.700 -0.241 0.000 1.046 256 T CA 1.510 63.469 62.100 -0.235 0.000 1.139 256 T CB -0.589 68.005 68.868 -0.456 0.000 0.871 256 T HN 0.323 nan 8.240 nan 0.000 0.454 257 E N 0.892 120.932 120.200 -0.267 0.000 2.153 257 E HA 0.035 4.385 4.350 0.000 0.000 0.194 257 E C 2.095 178.510 176.600 -0.308 0.000 0.988 257 E CA 0.725 56.976 56.400 -0.248 0.000 0.811 257 E CB -0.293 29.281 29.700 -0.210 0.000 0.746 257 E HN 0.471 nan 8.360 nan 0.000 0.466 258 L N 0.059 121.014 121.223 -0.447 0.000 2.291 258 L HA -0.076 4.264 4.340 0.000 0.000 0.214 258 L C 2.359 178.983 176.870 -0.411 0.000 1.120 258 L CA 0.488 55.022 54.840 -0.510 0.000 0.799 258 L CB -0.208 41.382 42.059 -0.782 0.000 0.925 258 L HN 0.153 nan 8.230 nan 0.000 0.446 259 A N 0.264 122.890 122.820 -0.324 0.000 1.929 259 A HA -0.099 4.221 4.320 0.000 0.000 0.216 259 A C 2.153 179.623 177.584 -0.190 0.000 1.176 259 A CA 1.004 52.924 52.037 -0.195 0.000 0.628 259 A CB -0.381 18.603 19.000 -0.026 0.000 0.816 259 A HN 0.318 nan 8.150 nan 0.000 0.444 260 I N -0.459 119.991 120.570 -0.200 0.000 2.252 260 I HA -0.175 3.995 4.170 0.000 0.000 0.245 260 I C 2.205 178.230 176.117 -0.153 0.000 1.102 260 I CA 0.938 62.131 61.300 -0.179 0.000 1.385 260 I CB -0.303 37.601 38.000 -0.161 0.000 1.064 260 I HN 0.117 nan 8.210 nan 0.000 0.414 261 V N 0.042 119.858 119.914 -0.163 0.000 2.626 261 V HA -0.253 3.867 4.120 0.000 0.000 0.252 261 V C 2.583 178.608 176.094 -0.115 0.000 1.067 261 V CA 2.020 64.242 62.300 -0.130 0.000 1.081 261 V CB -0.281 31.454 31.823 -0.148 0.000 0.686 261 V HN 0.443 nan 8.190 nan 0.000 0.468 262 S N -0.417 115.195 115.700 -0.146 0.000 2.371 262 S HA -0.125 4.345 4.470 0.000 0.000 0.224 262 S C 1.955 176.497 174.600 -0.097 0.000 1.029 262 S CA 1.635 59.762 58.200 -0.122 0.000 0.978 262 S CB -0.022 63.090 63.200 -0.147 0.000 0.833 262 S HN 0.355 nan 8.310 nan 0.000 0.466 263 V N 1.922 121.766 119.914 -0.116 0.000 2.427 263 V HA -0.093 4.027 4.120 0.000 0.000 0.248 263 V C 2.846 178.890 176.094 -0.083 0.000 1.051 263 V CA 1.582 63.814 62.300 -0.112 0.000 1.048 263 V CB -0.701 31.024 31.823 -0.162 0.000 0.666 263 V HN 0.439 nan 8.190 nan 0.000 0.456 264 Q N 0.211 119.965 119.800 -0.077 0.000 2.046 264 Q HA -0.224 4.116 4.340 0.000 0.000 0.200 264 Q C 2.307 178.288 176.000 -0.031 0.000 0.975 264 Q CA 2.024 57.796 55.803 -0.051 0.000 0.836 264 Q CB -0.206 28.504 28.738 -0.047 0.000 0.896 264 Q HN 0.795 nan 8.270 nan 0.000 0.428 265 E N -0.194 119.988 120.200 -0.030 0.000 2.153 265 E HA -0.139 4.211 4.350 0.000 0.000 0.194 265 E C 1.949 178.550 176.600 0.001 0.000 0.988 265 E CA 0.825 57.222 56.400 -0.005 0.000 0.811 265 E CB -0.043 29.650 29.700 -0.011 0.000 0.746 265 E HN 0.357 nan 8.360 nan 0.000 0.466 266 I N 0.084 120.634 120.570 -0.032 0.000 2.500 266 I HA -0.166 4.004 4.170 0.000 0.000 0.252 266 I C 2.073 178.172 176.117 -0.030 0.000 1.142 266 I CA 0.301 61.579 61.300 -0.037 0.000 1.451 266 I CB 0.108 38.066 38.000 -0.070 0.000 1.093 266 I HN 0.063 nan 8.210 nan 0.000 0.430 267 V N 0.657 120.544 119.914 -0.046 0.000 2.453 267 V HA -0.219 3.901 4.120 0.000 0.000 0.247 267 V C 2.022 178.073 176.094 -0.070 0.000 1.048 267 V CA 1.627 63.886 62.300 -0.069 0.000 1.049 267 V CB -0.605 31.199 31.823 -0.032 0.000 0.672 267 V HN 0.364 nan 8.190 nan 0.000 0.457 268 D N -0.142 120.246 120.400 -0.019 0.000 2.104 268 D HA -0.198 4.442 4.640 0.000 0.000 0.194 268 D C 1.916 178.193 176.300 -0.039 0.000 0.994 268 D CA 1.424 55.418 54.000 -0.011 0.000 0.830 268 D CB -0.320 40.494 40.800 0.024 0.000 0.959 268 D HN 0.416 nan 8.370 nan 0.000 0.452 269 F N 1.854 121.718 119.950 -0.144 0.000 2.046 269 F HA -0.243 4.284 4.527 0.000 0.000 0.297 269 F C 2.350 177.980 175.800 -0.283 0.000 1.123 269 F CA 1.917 59.814 58.000 -0.170 0.000 1.199 269 F CB -0.549 38.355 39.000 -0.161 0.000 0.972 269 F HN -0.046 nan 8.300 nan 0.000 0.474 270 A N 0.155 122.756 122.820 -0.365 0.000 1.903 270 A HA -0.324 3.996 4.320 0.000 0.000 0.219 270 A C 2.249 179.331 177.584 -0.837 0.000 1.191 270 A CA 2.387 53.848 52.037 -0.960 0.000 0.638 270 A CB -0.985 17.037 19.000 -1.630 0.000 0.823 270 A HN 0.509 nan 8.150 nan 0.000 0.451 271 K N -1.397 118.738 120.400 -0.441 0.000 2.113 271 K HA -0.222 4.098 4.320 0.000 0.000 0.208 271 K C 2.192 178.746 176.600 -0.076 0.000 1.047 271 K CA 1.714 57.960 56.287 -0.070 0.000 0.928 271 K CB -0.109 32.383 32.500 -0.013 0.000 0.716 271 K HN 0.451 nan 8.250 nan 0.000 0.446 272 Q N 0.527 120.194 119.800 -0.221 0.000 2.472 272 Q HA 0.080 4.420 4.340 0.000 0.000 0.208 272 Q C -0.264 175.613 176.000 -0.204 0.000 0.958 272 Q CA 0.423 56.098 55.803 -0.213 0.000 0.932 272 Q CB 0.188 28.743 28.738 -0.305 0.000 1.007 272 Q HN 0.203 nan 8.270 nan 0.000 0.508 273 L N 2.378 123.470 121.223 -0.219 0.000 2.315 273 L HA 0.273 4.613 4.340 0.000 0.000 0.283 273 L C -2.046 174.975 176.870 0.252 0.000 1.089 273 L CA -1.962 52.873 54.840 -0.010 0.000 0.833 273 L CB 0.512 42.533 42.059 -0.063 0.000 1.170 273 L HN -0.083 nan 8.230 nan 0.000 0.442 274 P HA -0.026 nan 4.420 nan 0.000 0.261 274 P C 0.894 178.357 177.300 0.271 0.000 1.183 274 P CA 0.971 64.199 63.100 0.215 0.000 0.761 274 P CB 0.780 32.573 31.700 0.155 0.000 0.785 275 G N 2.985 111.909 108.800 0.206 0.000 2.284 275 G HA2 -0.398 3.562 3.960 0.000 0.000 0.247 275 G HA3 -0.398 3.562 3.960 0.000 0.000 0.247 275 G C 0.935 175.997 174.900 0.270 0.000 1.012 275 G CA 0.276 45.482 45.100 0.176 0.000 0.618 275 G HN 0.494 nan 8.290 nan 0.000 0.521 276 F N 1.526 121.663 119.950 0.312 0.000 2.065 276 F HA 0.060 4.587 4.527 0.000 0.000 0.298 276 F C 2.430 178.314 175.800 0.141 0.000 1.112 276 F CA 2.482 60.651 58.000 0.282 0.000 1.212 276 F CB -0.334 38.745 39.000 0.132 0.000 0.975 276 F HN 0.191 nan 8.300 nan 0.000 0.476 277 L N -0.155 121.171 121.223 0.172 0.000 2.622 277 L HA -0.116 4.224 4.340 0.000 0.000 0.233 277 L C 1.703 178.565 176.870 -0.013 0.000 1.156 277 L CA 0.407 55.271 54.840 0.040 0.000 0.866 277 L CB -0.511 41.630 42.059 0.136 0.000 0.980 277 L HN 0.223 nan 8.230 nan 0.000 0.448 278 Q N -0.579 119.226 119.800 0.007 0.000 2.424 278 Q HA 0.168 4.508 4.340 0.000 0.000 0.204 278 Q C 0.555 176.536 176.000 -0.031 0.000 0.933 278 Q CA 0.450 56.254 55.803 0.001 0.000 0.929 278 Q CB 0.251 29.005 28.738 0.027 0.000 1.037 278 Q HN 0.408 nan 8.270 nan 0.000 0.511 279 L N -0.268 120.907 121.223 -0.080 0.000 2.543 279 L HA 0.258 4.598 4.340 0.000 0.000 0.231 279 L C 0.767 177.573 176.870 -0.105 0.000 1.194 279 L CA -0.664 54.123 54.840 -0.089 0.000 0.823 279 L CB 0.393 42.377 42.059 -0.125 0.000 1.374 279 L HN 0.050 nan 8.230 nan 0.000 0.507 280 S N -0.759 114.890 115.700 -0.084 0.000 2.634 280 S HA 0.215 4.685 4.470 0.000 0.000 0.261 280 S C 0.794 175.335 174.600 -0.098 0.000 1.271 280 S CA -0.569 57.590 58.200 -0.069 0.000 0.985 280 S CB 1.248 64.424 63.200 -0.040 0.000 0.968 280 S HN 0.461 nan 8.310 nan 0.000 0.568 281 R N 1.465 121.926 120.500 -0.065 0.000 2.062 281 R HA -0.061 4.279 4.340 0.000 0.000 0.231 281 R C 2.541 178.810 176.300 -0.051 0.000 1.136 281 R CA 1.891 57.955 56.100 -0.060 0.000 0.948 281 R CB -0.809 29.475 30.300 -0.027 0.000 0.845 281 R HN 0.906 nan 8.270 nan 0.000 0.430 282 E N 0.533 120.715 120.200 -0.031 0.000 2.114 282 E HA -0.253 4.097 4.350 0.000 0.000 0.199 282 E C 1.007 177.596 176.600 -0.019 0.000 1.008 282 E CA 1.742 58.133 56.400 -0.015 0.000 0.810 282 E CB -0.494 29.202 29.700 -0.007 0.000 0.739 282 E HN 0.298 nan 8.360 nan 0.000 0.456 283 D N 1.201 121.576 120.400 -0.042 0.000 2.097 283 D HA -0.108 4.532 4.640 0.000 0.000 0.197 283 D C 2.224 178.480 176.300 -0.073 0.000 0.984 283 D CA 1.249 55.224 54.000 -0.042 0.000 0.826 283 D CB -0.336 40.433 40.800 -0.052 0.000 0.973 283 D HN 0.329 nan 8.370 nan 0.000 0.460 284 Q N -0.160 119.528 119.800 -0.187 0.000 2.135 284 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 284 Q C 2.127 178.164 176.000 0.061 0.000 0.981 284 Q CA 0.761 56.400 55.803 -0.272 0.000 0.856 284 Q CB 0.075 28.560 28.738 -0.422 0.000 0.902 284 Q HN 0.298 nan 8.270 nan 0.000 0.425 285 I N 0.471 121.058 120.570 0.030 0.000 2.202 285 I HA -0.224 3.946 4.170 0.000 0.000 0.242 285 I C 2.365 178.518 176.117 0.059 0.000 1.091 285 I CA 1.248 62.580 61.300 0.054 0.000 1.368 285 I CB -1.598 36.418 38.000 0.026 0.000 1.058 285 I HN 0.149 nan 8.210 nan 0.000 0.410 286 A N 1.686 124.533 122.820 0.046 0.000 1.849 286 A HA -0.220 4.100 4.320 0.000 0.000 0.217 286 A C 2.418 180.047 177.584 0.073 0.000 1.202 286 A CA 1.799 53.868 52.037 0.053 0.000 0.629 286 A CB -1.139 17.887 19.000 0.044 0.000 0.834 286 A HN 0.386 nan 8.150 nan 0.000 0.447 287 L N -0.819 120.459 121.223 0.092 0.000 1.978 287 L HA -0.276 4.065 4.340 0.000 0.000 0.218 287 L C 2.715 179.640 176.870 0.092 0.000 1.075 287 L CA 1.770 56.676 54.840 0.109 0.000 0.767 287 L CB -0.812 41.344 42.059 0.160 0.000 0.890 287 L HN 0.405 nan 8.230 nan 0.000 0.434 288 L N -0.448 120.844 121.223 0.115 0.000 2.046 288 L HA -0.244 4.097 4.340 0.000 0.000 0.208 288 L C 2.735 179.631 176.870 0.043 0.000 1.077 288 L CA 1.332 56.210 54.840 0.063 0.000 0.747 288 L CB -0.533 41.572 42.059 0.077 0.000 0.896 288 L HN 0.254 nan 8.230 nan 0.000 0.432 289 K N -0.129 120.302 120.400 0.050 0.000 2.059 289 K HA -0.229 4.092 4.320 0.000 0.000 0.212 289 K C 1.814 178.469 176.600 0.093 0.000 1.050 289 K CA 2.211 58.526 56.287 0.046 0.000 0.927 289 K CB -0.069 32.462 32.500 0.052 0.000 0.714 289 K HN 0.467 nan 8.250 nan 0.000 0.447 290 T N -2.784 111.829 114.554 0.099 0.000 3.054 290 T HA 0.083 4.433 4.350 0.000 0.000 0.255 290 T C 1.610 176.367 174.700 0.094 0.000 1.035 290 T CA 0.377 62.550 62.100 0.122 0.000 0.941 290 T CB 0.456 69.386 68.868 0.104 0.000 1.026 290 T HN 0.222 nan 8.240 nan 0.000 0.533 291 S N 1.799 117.540 115.700 0.069 0.000 2.421 291 S HA 0.307 4.778 4.470 0.000 0.000 0.224 291 S C 2.439 177.063 174.600 0.040 0.000 1.035 291 S CA 0.461 58.685 58.200 0.040 0.000 0.953 291 S CB -0.839 62.369 63.200 0.014 0.000 0.810 291 S HN 0.597 nan 8.310 nan 0.000 0.497 292 A N 2.967 125.817 122.820 0.051 0.000 1.883 292 A HA -0.243 4.077 4.320 0.000 0.000 0.222 292 A C 2.167 179.810 177.584 0.099 0.000 1.339 292 A CA 2.280 54.350 52.037 0.055 0.000 0.692 292 A CB -1.497 17.531 19.000 0.046 0.000 0.845 292 A HN 0.683 nan 8.150 nan 0.000 0.467 293 I N 0.059 120.736 120.570 0.180 0.000 2.185 293 I HA -0.286 3.884 4.170 0.000 0.000 0.246 293 I C 2.166 178.283 176.117 -0.000 0.000 1.088 293 I CA 2.530 63.871 61.300 0.069 0.000 1.347 293 I CB -0.560 37.359 38.000 -0.134 0.000 1.041 293 I HN 0.571 nan 8.210 nan 0.000 0.415 294 E N -0.442 119.761 120.200 0.005 0.000 2.072 294 E HA -0.170 4.180 4.350 0.000 0.000 0.191 294 E C 2.266 178.875 176.600 0.015 0.000 0.985 294 E CA 1.682 58.075 56.400 -0.012 0.000 0.801 294 E CB -0.194 29.500 29.700 -0.010 0.000 0.750 294 E HN 0.439 nan 8.360 nan 0.000 0.452 295 V N 1.410 121.331 119.914 0.011 0.000 2.295 295 V HA -0.310 3.810 4.120 0.000 0.000 0.246 295 V C 2.331 178.439 176.094 0.024 0.000 1.049 295 V CA 1.782 64.080 62.300 -0.004 0.000 1.024 295 V CB -0.465 31.322 31.823 -0.060 0.000 0.648 295 V HN 0.328 nan 8.190 nan 0.000 0.447 296 M N -0.769 118.851 119.600 0.033 0.000 2.106 296 M HA -0.230 4.251 4.480 0.000 0.000 0.259 296 M C 2.206 178.567 176.300 0.102 0.000 1.068 296 M CA 1.970 57.302 55.300 0.054 0.000 1.100 296 M CB -0.585 32.063 32.600 0.080 0.000 1.351 296 M HN 0.283 nan 8.290 nan 0.000 0.404 297 L N -0.200 121.080 121.223 0.095 0.000 2.093 297 L HA -0.200 4.141 4.340 0.000 0.000 0.208 297 L C 2.384 179.408 176.870 0.255 0.000 1.085 297 L CA 1.022 55.939 54.840 0.128 0.000 0.755 297 L CB -0.482 41.572 42.059 -0.009 0.000 0.904 297 L HN 0.331 nan 8.230 nan 0.000 0.435 298 L N -0.715 120.648 121.223 0.233 0.000 2.056 298 L HA -0.183 4.157 4.340 0.000 0.000 0.207 298 L C 2.715 179.749 176.870 0.273 0.000 1.078 298 L CA 1.002 56.037 54.840 0.325 0.000 0.749 298 L CB -0.351 41.851 42.059 0.239 0.000 0.901 298 L HN 0.250 nan 8.230 nan 0.000 0.433 299 E N -0.535 119.748 120.200 0.138 0.000 2.106 299 E HA -0.139 4.211 4.350 0.000 0.000 0.192 299 E C 2.158 178.825 176.600 0.112 0.000 0.984 299 E CA 1.487 57.920 56.400 0.056 0.000 0.806 299 E CB -0.226 29.491 29.700 0.028 0.000 0.750 299 E HN 0.443 nan 8.360 nan 0.000 0.458 300 T N 1.058 115.736 114.554 0.206 0.000 2.777 300 T HA -0.133 4.217 4.350 0.000 0.000 0.266 300 T C 2.117 176.874 174.700 0.095 0.000 1.040 300 T CA 1.685 63.942 62.100 0.262 0.000 1.141 300 T CB -0.235 68.832 68.868 0.330 0.000 0.868 300 T HN 0.292 nan 8.240 nan 0.000 0.444 301 S N 1.940 117.708 115.700 0.115 0.000 2.382 301 S HA -0.146 4.324 4.470 0.000 0.000 0.228 301 S C 2.082 176.737 174.600 0.092 0.000 1.027 301 S CA 0.952 59.178 58.200 0.042 0.000 0.991 301 S CB -0.438 62.792 63.200 0.050 0.000 0.823 301 S HN 0.430 nan 8.310 nan 0.000 0.469 302 R N 1.548 122.044 120.500 -0.006 0.000 2.081 302 R HA 0.064 4.404 4.340 0.000 0.000 0.235 302 R C 1.296 177.466 176.300 -0.216 0.000 1.131 302 R CA 1.020 56.859 56.100 -0.435 0.000 0.960 302 R CB -0.095 29.628 30.300 -0.962 0.000 0.856 302 R HN 0.370 nan 8.270 nan 0.000 0.436 303 R N 0.036 120.471 120.500 -0.107 0.000 3.541 303 R HA 0.038 4.378 4.340 0.000 0.000 0.277 303 R C -0.931 175.340 176.300 -0.048 0.000 1.539 303 R CA -0.194 55.854 56.100 -0.087 0.000 1.338 303 R CB 0.029 30.286 30.300 -0.072 0.000 1.343 303 R HN 0.236 nan 8.270 nan 0.000 0.623 304 Y N 0.807 121.015 120.300 -0.154 0.000 2.342 304 Y HA 0.245 4.795 4.550 0.000 0.000 0.334 304 Y C -0.435 175.400 175.900 -0.109 0.000 1.067 304 Y CA -1.023 56.983 58.100 -0.156 0.000 1.128 304 Y CB 0.995 39.366 38.460 -0.148 0.000 1.200 304 Y HN 0.067 nan 8.280 nan 0.000 0.464 305 N N 8.994 127.271 118.700 -0.705 0.000 2.558 305 N HA 0.159 4.900 4.740 0.000 0.000 0.242 305 N C -2.197 172.719 175.510 -0.990 0.000 0.979 305 N CA -1.573 51.099 53.050 -0.631 0.000 0.931 305 N CB 1.538 39.837 38.487 -0.314 0.000 1.122 305 N HN 0.571 nan 8.380 nan 0.000 0.508 306 P HA -0.162 nan 4.420 nan 0.000 0.216 306 P C 1.302 178.455 177.300 -0.245 0.000 1.150 306 P CA 1.238 63.998 63.100 -0.566 0.000 0.843 306 P CB 0.426 31.992 31.700 -0.224 0.000 0.787 307 G N 0.809 109.489 108.800 -0.201 0.000 2.434 307 G HA2 -0.216 3.744 3.960 0.000 0.000 0.214 307 G HA3 -0.216 3.744 3.960 0.000 0.000 0.214 307 G C 1.697 176.556 174.900 -0.068 0.000 1.202 307 G CA 1.476 46.516 45.100 -0.101 0.000 0.788 307 G HN 0.460 nan 8.290 nan 0.000 0.539 308 S N -0.085 115.563 115.700 -0.086 0.000 2.603 308 S HA 0.151 4.621 4.470 0.000 0.000 0.220 308 S C 0.770 175.389 174.600 0.032 0.000 0.967 308 S CA 0.980 59.163 58.200 -0.028 0.000 0.920 308 S CB 0.077 63.256 63.200 -0.036 0.000 0.773 308 S HN 0.458 nan 8.310 nan 0.000 0.529 309 E N 1.041 121.259 120.200 0.029 0.000 2.222 309 E HA -0.191 4.159 4.350 0.000 0.000 0.189 309 E C -0.476 176.353 176.600 0.381 0.000 1.415 309 E CA 0.750 57.294 56.400 0.240 0.000 0.689 309 E CB -1.699 28.134 29.700 0.221 0.000 1.107 309 E HN 0.843 nan 8.360 nan 0.000 0.350 310 S N -0.545 115.317 115.700 0.270 0.000 2.567 310 S HA 0.735 5.206 4.470 0.000 0.000 0.270 310 S C -0.631 174.030 174.600 0.102 0.000 1.152 310 S CA -1.163 57.218 58.200 0.302 0.000 0.835 310 S CB 1.020 64.334 63.200 0.190 0.000 1.115 310 S HN 0.142 nan 8.310 nan 0.000 0.459 311 I N 1.913 122.514 120.570 0.051 0.000 2.437 311 I HA 0.539 4.709 4.170 0.000 0.000 0.298 311 I C 0.411 176.279 176.117 -0.414 0.000 0.984 311 I CA -0.233 60.943 61.300 -0.207 0.000 1.214 311 I CB 2.020 39.804 38.000 -0.361 0.000 1.365 311 I HN 0.873 nan 8.210 nan 0.000 0.469 312 T N 2.380 116.683 114.554 -0.417 0.000 2.963 312 T HA 0.530 4.880 4.350 0.000 0.000 0.343 312 T C -0.539 174.002 174.700 -0.266 0.000 1.146 312 T CA -0.533 61.345 62.100 -0.371 0.000 1.016 312 T CB -0.381 68.356 68.868 -0.218 0.000 1.046 312 T HN 0.049 nan 8.240 nan 0.000 0.496 313 F N 3.711 123.654 119.950 -0.012 0.000 2.472 313 F HA 0.450 4.977 4.527 0.000 0.000 0.364 313 F C 1.200 177.100 175.800 0.167 0.000 1.090 313 F CA -1.755 56.274 58.000 0.049 0.000 1.188 313 F CB 0.118 39.123 39.000 0.007 0.000 1.105 313 F HN 0.556 nan 8.300 nan 0.000 0.536 314 L N 2.945 124.364 121.223 0.328 0.000 3.468 314 L HA -0.284 4.056 4.340 0.000 0.000 0.537 314 L C 0.466 177.508 176.870 0.288 0.000 1.321 314 L CA -0.303 54.718 54.840 0.303 0.000 0.899 314 L CB -1.514 40.635 42.059 0.150 0.000 1.635 314 L HN 0.632 nan 8.230 nan 0.000 0.856 315 K N 0.460 120.987 120.400 0.212 0.000 3.540 315 K HA -0.243 4.077 4.320 0.000 0.000 0.274 315 K C 0.475 177.052 176.600 -0.039 0.000 0.890 315 K CA 1.468 57.810 56.287 0.091 0.000 0.701 315 K CB -0.655 31.924 32.500 0.131 0.000 1.523 315 K HN 0.775 nan 8.250 nan 0.000 0.450 316 D N -1.939 118.367 120.400 -0.156 0.000 2.465 316 D HA -0.099 4.541 4.640 0.000 0.000 0.757 316 D C -0.637 175.435 176.300 -0.379 0.000 0.335 316 D CA 0.026 53.846 54.000 -0.300 0.000 1.248 316 D CB -0.784 39.763 40.800 -0.422 0.000 1.129 316 D HN 0.084 nan 8.370 nan 0.000 0.330 317 F N 2.598 122.403 119.950 -0.241 0.000 2.662 317 F HA 0.317 4.844 4.527 0.000 0.000 0.343 317 F C 1.031 176.258 175.800 -0.954 0.000 1.302 317 F CA 0.143 57.829 58.000 -0.523 0.000 1.142 317 F CB 0.063 38.859 39.000 -0.340 0.000 1.524 317 F HN -0.204 nan 8.300 nan 0.000 0.668 318 S N 3.257 118.623 115.700 -0.558 0.000 2.488 318 S HA 0.309 4.779 4.470 0.000 0.000 0.278 318 S C -0.807 173.483 174.600 -0.517 0.000 1.259 318 S CA -0.221 57.703 58.200 -0.460 0.000 1.061 318 S CB -0.169 62.900 63.200 -0.218 0.000 0.910 318 S HN 0.312 nan 8.310 nan 0.000 0.491 319 Y N 4.412 124.675 120.300 -0.061 0.000 2.425 319 Y HA 0.468 5.018 4.550 0.000 0.000 0.344 319 Y C 0.479 176.573 175.900 0.323 0.000 0.969 319 Y CA -1.749 56.364 58.100 0.021 0.000 1.052 319 Y CB 1.340 39.767 38.460 -0.056 0.000 1.215 319 Y HN 0.750 nan 8.280 nan 0.000 0.451 320 N N 1.113 120.145 118.700 0.554 0.000 2.592 320 N HA 0.367 5.107 4.740 0.000 0.000 0.292 320 N C 0.486 176.323 175.510 0.546 0.000 1.260 320 N CA -0.794 52.596 53.050 0.566 0.000 0.910 320 N CB 1.057 39.716 38.487 0.285 0.000 1.257 320 N HN 0.569 nan 8.380 nan 0.000 0.569 321 R N -0.188 120.254 120.500 -0.096 0.000 2.154 321 R HA -0.184 4.156 4.340 0.000 0.000 0.248 321 R C 1.752 178.002 176.300 -0.084 0.000 1.155 321 R CA 1.955 57.680 56.100 -0.624 0.000 0.979 321 R CB -0.094 29.729 30.300 -0.795 0.000 0.869 321 R HN 0.756 nan 8.270 nan 0.000 0.452 322 E N 0.317 120.552 120.200 0.059 0.000 2.060 322 E HA -0.146 4.205 4.350 0.000 0.000 0.189 322 E C 1.240 177.962 176.600 0.204 0.000 0.974 322 E CA 0.778 57.243 56.400 0.108 0.000 0.808 322 E CB 0.146 29.904 29.700 0.096 0.000 0.768 322 E HN 0.212 nan 8.360 nan 0.000 0.453 323 D N 0.152 120.710 120.400 0.262 0.000 2.123 323 D HA -0.180 4.460 4.640 0.000 0.000 0.196 323 D C 1.782 178.204 176.300 0.203 0.000 0.992 323 D CA 1.022 55.170 54.000 0.246 0.000 0.833 323 D CB -0.321 40.490 40.800 0.018 0.000 0.954 323 D HN 0.213 nan 8.370 nan 0.000 0.455 324 F N 1.545 121.540 119.950 0.075 0.000 2.120 324 F HA -0.263 4.264 4.527 0.000 0.000 0.300 324 F C 2.538 178.279 175.800 -0.098 0.000 1.095 324 F CA 1.316 59.266 58.000 -0.083 0.000 1.249 324 F CB -0.372 38.682 39.000 0.090 0.000 0.995 324 F HN -0.068 nan 8.300 nan 0.000 0.480 325 A N 0.106 123.035 122.820 0.182 0.000 1.845 325 A HA -0.234 4.086 4.320 0.000 0.000 0.215 325 A C 2.012 179.642 177.584 0.077 0.000 1.195 325 A CA 1.733 53.829 52.037 0.099 0.000 0.616 325 A CB -0.787 18.257 19.000 0.074 0.000 0.832 325 A HN 0.318 nan 8.150 nan 0.000 0.443 326 K N -0.158 120.316 120.400 0.123 0.000 2.589 326 K HA 0.017 4.337 4.320 0.000 0.000 0.195 326 K C 1.384 178.033 176.600 0.082 0.000 1.040 326 K CA 0.577 56.928 56.287 0.106 0.000 0.950 326 K CB -0.239 32.365 32.500 0.173 0.000 0.781 326 K HN 0.487 nan 8.250 nan 0.000 0.486 327 A N -0.538 122.327 122.820 0.075 0.000 2.303 327 A HA 0.317 4.637 4.320 0.000 0.000 0.217 327 A C 1.395 179.007 177.584 0.047 0.000 1.205 327 A CA 0.594 52.649 52.037 0.030 0.000 0.875 327 A CB 0.348 19.174 19.000 -0.290 0.000 0.910 327 A HN 0.330 nan 8.150 nan 0.000 0.501 328 G N -1.457 107.349 108.800 0.009 0.000 2.229 328 G HA2 -0.112 3.848 3.960 0.000 0.000 0.189 328 G HA3 -0.112 3.848 3.960 0.000 0.000 0.189 328 G C -0.079 174.845 174.900 0.040 0.000 1.000 328 G CA -0.085 45.017 45.100 0.004 0.000 0.663 328 G HN 0.216 nan 8.290 nan 0.000 0.493 329 L N 2.254 123.515 121.223 0.063 0.000 2.397 329 L HA 0.386 4.726 4.340 0.000 0.000 0.271 329 L C 1.278 178.228 176.870 0.133 0.000 1.148 329 L CA -0.107 54.829 54.840 0.159 0.000 0.825 329 L CB 0.713 42.926 42.059 0.257 0.000 1.117 329 L HN 0.664 nan 8.230 nan 0.000 0.456 330 Q N 1.383 121.275 119.800 0.153 0.000 2.312 330 Q HA 0.199 4.539 4.340 0.000 0.000 0.236 330 Q C 0.775 176.844 176.000 0.115 0.000 0.965 330 Q CA -0.621 55.246 55.803 0.106 0.000 0.894 330 Q CB 1.395 30.186 28.738 0.088 0.000 1.225 330 Q HN 0.373 nan 8.270 nan 0.000 0.478 331 V N 1.369 121.321 119.914 0.063 0.000 2.407 331 V HA -0.256 3.864 4.120 0.000 0.000 0.248 331 V C 1.997 178.125 176.094 0.056 0.000 1.055 331 V CA 2.513 64.833 62.300 0.034 0.000 1.049 331 V CB -0.802 31.026 31.823 0.009 0.000 0.662 331 V HN 1.005 nan 8.190 nan 0.000 0.455 332 E N -1.507 118.743 120.200 0.083 0.000 2.515 332 E HA -0.200 4.150 4.350 0.000 0.000 0.201 332 E C 1.684 178.400 176.600 0.193 0.000 1.071 332 E CA 1.236 57.696 56.400 0.100 0.000 0.880 332 E CB -0.208 29.537 29.700 0.074 0.000 0.828 332 E HN 0.679 nan 8.360 nan 0.000 0.540 333 F N 0.591 120.553 119.950 0.021 0.000 2.581 333 F HA 0.312 4.839 4.527 0.000 0.000 0.278 333 F C 1.659 177.494 175.800 0.060 0.000 1.000 333 F CA -0.550 57.475 58.000 0.042 0.000 1.230 333 F CB 0.006 39.040 39.000 0.056 0.000 1.008 333 F HN -0.134 nan 8.300 nan 0.000 0.695 334 I N 0.952 121.512 120.570 -0.017 0.000 2.099 334 I HA -0.334 3.836 4.170 0.000 0.000 0.239 334 I C 2.242 178.277 176.117 -0.137 0.000 1.066 334 I CA 1.597 62.805 61.300 -0.154 0.000 1.324 334 I CB -0.712 37.218 38.000 -0.115 0.000 1.037 334 I HN 0.190 nan 8.210 nan 0.000 0.401 335 N N 0.647 119.284 118.700 -0.105 0.000 2.061 335 N HA -0.163 4.577 4.740 0.000 0.000 0.193 335 N C -0.640 174.869 175.510 -0.001 0.000 1.030 335 N CA 1.816 54.821 53.050 -0.076 0.000 0.856 335 N CB -1.391 37.065 38.487 -0.051 0.000 1.023 335 N HN 0.229 nan 8.380 nan 0.000 0.424 336 P HA -0.063 nan 4.420 nan 0.000 0.216 336 P C 1.568 178.871 177.300 0.005 0.000 1.150 336 P CA 0.860 63.974 63.100 0.023 0.000 0.837 336 P CB 0.036 31.770 31.700 0.056 0.000 0.786 337 I N -2.417 118.097 120.570 -0.092 0.000 2.179 337 I HA -0.243 3.927 4.170 0.000 0.000 0.242 337 I C 1.907 177.982 176.117 -0.069 0.000 1.088 337 I CA 1.496 62.719 61.300 -0.128 0.000 1.357 337 I CB -0.552 37.254 38.000 -0.324 0.000 1.051 337 I HN -0.121 nan 8.210 nan 0.000 0.409 338 F N 1.135 120.929 119.950 -0.260 0.000 2.325 338 F HA -0.111 4.416 4.527 0.000 0.000 0.299 338 F C 2.437 178.091 175.800 -0.244 0.000 1.090 338 F CA 1.001 58.827 58.000 -0.290 0.000 1.392 338 F CB -0.572 38.285 39.000 -0.238 0.000 1.053 338 F HN 0.077 nan 8.300 nan 0.000 0.521 339 E N -0.454 119.776 120.200 0.049 0.000 2.028 339 E HA -0.238 4.112 4.350 0.000 0.000 0.191 339 E C 2.089 178.684 176.600 -0.008 0.000 0.988 339 E CA 1.427 57.838 56.400 0.019 0.000 0.799 339 E CB -0.530 29.199 29.700 0.049 0.000 0.755 339 E HN 0.335 nan 8.360 nan 0.000 0.447 340 F N 2.066 121.946 119.950 -0.116 0.000 2.091 340 F HA -0.272 4.255 4.527 0.000 0.000 0.299 340 F C 2.319 178.016 175.800 -0.172 0.000 1.103 340 F CA 1.642 59.573 58.000 -0.115 0.000 1.228 340 F CB -0.386 38.558 39.000 -0.094 0.000 0.984 340 F HN -0.131 nan 8.300 nan 0.000 0.477 341 S N 0.540 116.039 115.700 -0.336 0.000 2.349 341 S HA -0.253 4.217 4.470 0.000 0.000 0.216 341 S C 2.090 176.313 174.600 -0.628 0.000 1.033 341 S CA 1.376 59.223 58.200 -0.589 0.000 1.021 341 S CB -0.648 62.045 63.200 -0.845 0.000 0.968 341 S HN 0.409 nan 8.310 nan 0.000 0.426 342 R N 1.169 121.227 120.500 -0.736 0.000 2.174 342 R HA -0.228 4.112 4.340 0.000 0.000 0.253 342 R C 2.164 178.387 176.300 -0.129 0.000 1.165 342 R CA 1.493 57.407 56.100 -0.310 0.000 0.984 342 R CB -0.449 29.779 30.300 -0.120 0.000 0.873 342 R HN 0.427 nan 8.270 nan 0.000 0.456 343 A N 0.458 123.155 122.820 -0.205 0.000 1.840 343 A HA -0.111 4.209 4.320 0.000 0.000 0.214 343 A C 2.123 179.577 177.584 -0.216 0.000 1.198 343 A CA 1.138 53.073 52.037 -0.170 0.000 0.608 343 A CB -0.361 18.537 19.000 -0.170 0.000 0.839 343 A HN 0.229 nan 8.150 nan 0.000 0.443 344 M N 0.398 119.762 119.600 -0.393 0.000 2.144 344 M HA -0.203 4.277 4.480 0.000 0.000 0.260 344 M C 1.893 178.122 176.300 -0.117 0.000 1.067 344 M CA 1.932 57.026 55.300 -0.344 0.000 1.095 344 M CB -1.733 30.585 32.600 -0.469 0.000 1.365 344 M HN 0.713 nan 8.290 nan 0.000 0.406 345 N N 0.859 119.533 118.700 -0.044 0.000 2.021 345 N HA -0.226 4.514 4.740 0.000 0.000 0.198 345 N C 1.455 177.003 175.510 0.063 0.000 1.041 345 N CA 2.316 55.431 53.050 0.109 0.000 0.862 345 N CB -0.257 38.385 38.487 0.258 0.000 1.048 345 N HN 0.461 nan 8.380 nan 0.000 0.427 346 E N -0.277 119.937 120.200 0.025 0.000 2.160 346 E HA -0.145 4.205 4.350 0.000 0.000 0.195 346 E C 2.013 178.616 176.600 0.005 0.000 0.991 346 E CA 0.731 57.142 56.400 0.018 0.000 0.810 346 E CB -0.181 29.521 29.700 0.005 0.000 0.742 346 E HN 0.459 nan 8.360 nan 0.000 0.466 347 L N 0.395 121.600 121.223 -0.030 0.000 2.187 347 L HA -0.189 4.151 4.340 0.000 0.000 0.213 347 L C 0.540 177.413 176.870 0.004 0.000 1.100 347 L CA 0.770 55.581 54.840 -0.048 0.000 0.765 347 L CB -0.195 41.795 42.059 -0.116 0.000 0.904 347 L HN 0.244 nan 8.230 nan 0.000 0.437 348 Q N 0.529 120.358 119.800 0.048 0.000 2.459 348 Q HA -0.176 4.165 4.340 0.000 0.000 0.314 348 Q C -0.452 175.632 176.000 0.140 0.000 1.432 348 Q CA 0.737 56.603 55.803 0.105 0.000 0.823 348 Q CB -1.800 27.004 28.738 0.111 0.000 1.124 348 Q HN 0.436 nan 8.270 nan 0.000 0.392 349 L N 0.782 122.082 121.223 0.128 0.000 2.468 349 L HA 0.426 4.766 4.340 0.000 0.000 0.254 349 L C 1.169 178.223 176.870 0.307 0.000 1.171 349 L CA -0.441 54.480 54.840 0.135 0.000 0.809 349 L CB 0.527 42.467 42.059 -0.198 0.000 1.155 349 L HN 0.379 nan 8.230 nan 0.000 0.473 350 N N -1.114 117.772 118.700 0.311 0.000 2.577 350 N HA 0.140 4.880 4.740 0.000 0.000 0.285 350 N C -0.107 175.577 175.510 0.291 0.000 1.309 350 N CA -0.555 52.665 53.050 0.284 0.000 0.798 350 N CB 1.337 39.953 38.487 0.214 0.000 1.463 350 N HN 0.521 nan 8.380 nan 0.000 0.518 351 D N 0.845 121.354 120.400 0.181 0.000 2.303 351 D HA -0.278 4.362 4.640 0.000 0.000 0.190 351 D C 1.799 178.172 176.300 0.121 0.000 1.011 351 D CA 3.617 57.693 54.000 0.127 0.000 0.860 351 D CB -0.551 40.289 40.800 0.067 0.000 0.961 351 D HN 0.725 nan 8.370 nan 0.000 0.453 352 A N 0.481 123.324 122.820 0.038 0.000 1.859 352 A HA -0.305 4.015 4.320 0.000 0.000 0.217 352 A C 2.084 179.624 177.584 -0.074 0.000 1.198 352 A CA 2.244 54.206 52.037 -0.124 0.000 0.629 352 A CB -0.874 17.829 19.000 -0.496 0.000 0.830 352 A HN 0.322 nan 8.150 nan 0.000 0.446 353 E N -1.392 118.816 120.200 0.014 0.000 2.070 353 E HA -0.211 4.139 4.350 0.000 0.000 0.197 353 E C 1.792 178.418 176.600 0.043 0.000 1.004 353 E CA 1.474 57.917 56.400 0.071 0.000 0.805 353 E CB -0.334 29.457 29.700 0.151 0.000 0.744 353 E HN 0.678 nan 8.360 nan 0.000 0.451 354 F N 0.872 120.841 119.950 0.032 0.000 2.102 354 F HA -0.224 4.303 4.527 0.000 0.000 0.298 354 F C 2.492 178.285 175.800 -0.012 0.000 1.105 354 F CA 1.223 59.228 58.000 0.009 0.000 1.239 354 F CB -0.364 38.632 39.000 -0.007 0.000 0.991 354 F HN 0.007 nan 8.300 nan 0.000 0.474 355 A N 0.127 123.065 122.820 0.196 0.000 1.883 355 A HA -0.201 4.119 4.320 0.000 0.000 0.217 355 A C 2.220 179.888 177.584 0.139 0.000 1.186 355 A CA 1.720 53.836 52.037 0.131 0.000 0.624 355 A CB -1.176 17.925 19.000 0.170 0.000 0.822 355 A HN 0.413 nan 8.150 nan 0.000 0.444 356 L N -1.366 119.929 121.223 0.121 0.000 2.046 356 L HA -0.192 4.148 4.340 0.000 0.000 0.208 356 L C 2.567 179.512 176.870 0.125 0.000 1.077 356 L CA 1.083 56.011 54.840 0.148 0.000 0.747 356 L CB -0.504 41.639 42.059 0.141 0.000 0.896 356 L HN 0.414 nan 8.230 nan 0.000 0.432 357 L N 0.174 121.446 121.223 0.081 0.000 1.970 357 L HA -0.247 4.093 4.340 0.000 0.000 0.212 357 L C 2.373 179.275 176.870 0.052 0.000 1.071 357 L CA 1.821 56.696 54.840 0.058 0.000 0.751 357 L CB -0.480 41.575 42.059 -0.006 0.000 0.889 357 L HN 0.085 nan 8.230 nan 0.000 0.432 358 I N -0.636 119.950 120.570 0.027 0.000 2.113 358 I HA -0.426 3.745 4.170 0.000 0.000 0.242 358 I C 2.598 178.706 176.117 -0.016 0.000 1.064 358 I CA 1.558 62.836 61.300 -0.036 0.000 1.320 358 I CB -0.839 37.037 38.000 -0.207 0.000 1.028 358 I HN 0.398 nan 8.210 nan 0.000 0.406 359 A N 1.103 123.940 122.820 0.029 0.000 1.884 359 A HA -0.242 4.078 4.320 0.000 0.000 0.219 359 A C 2.308 179.872 177.584 -0.034 0.000 1.197 359 A CA 2.038 54.035 52.037 -0.066 0.000 0.637 359 A CB -0.998 17.839 19.000 -0.270 0.000 0.827 359 A HN 0.444 nan 8.150 nan 0.000 0.450 360 I N -0.799 119.813 120.570 0.071 0.000 2.179 360 I HA -0.225 3.945 4.170 0.000 0.000 0.242 360 I C 2.845 179.047 176.117 0.140 0.000 1.088 360 I CA 1.589 62.995 61.300 0.176 0.000 1.357 360 I CB -0.346 37.766 38.000 0.186 0.000 1.051 360 I HN 0.450 nan 8.210 nan 0.000 0.409 361 S N 1.047 116.791 115.700 0.074 0.000 2.383 361 S HA -0.137 4.333 4.470 0.000 0.000 0.229 361 S C 1.994 176.612 174.600 0.029 0.000 1.030 361 S CA 1.240 59.470 58.200 0.051 0.000 1.002 361 S CB -0.314 62.902 63.200 0.027 0.000 0.829 361 S HN 0.358 nan 8.310 nan 0.000 0.467 362 I N -0.179 120.369 120.570 -0.038 0.000 2.676 362 I HA -0.006 4.164 4.170 0.000 0.000 0.259 362 I C -0.016 176.015 176.117 -0.144 0.000 1.194 362 I CA 0.664 61.879 61.300 -0.141 0.000 1.473 362 I CB -0.141 37.678 38.000 -0.302 0.000 1.096 362 I HN 0.226 nan 8.210 nan 0.000 0.443 363 F N 1.056 121.057 119.950 0.087 0.000 2.387 363 F HA 0.274 4.801 4.527 0.000 0.000 0.332 363 F C 0.339 176.200 175.800 0.102 0.000 1.174 363 F CA -0.319 57.751 58.000 0.116 0.000 1.257 363 F CB 0.221 39.302 39.000 0.135 0.000 1.569 363 F HN -0.243 nan 8.300 nan 0.000 0.554 364 S N 0.793 116.634 115.700 0.234 0.000 2.566 364 S HA 0.505 4.975 4.470 0.000 0.000 0.324 364 S C 1.040 175.720 174.600 0.134 0.000 1.081 364 S CA -0.485 57.812 58.200 0.161 0.000 1.105 364 S CB 1.584 64.850 63.200 0.110 0.000 0.981 364 S HN 0.553 nan 8.310 nan 0.000 0.464 365 A N 2.678 125.570 122.820 0.121 0.000 1.972 365 A HA -0.148 4.173 4.320 0.000 0.000 0.219 365 A C 1.738 179.363 177.584 0.068 0.000 1.169 365 A CA 1.597 53.689 52.037 0.092 0.000 0.635 365 A CB -0.427 18.617 19.000 0.075 0.000 0.810 365 A HN 0.848 nan 8.150 nan 0.000 0.446 366 D N -0.704 119.733 120.400 0.061 0.000 2.403 366 D HA -0.067 4.573 4.640 0.000 0.000 0.227 366 D C 0.807 177.135 176.300 0.047 0.000 0.995 366 D CA 0.246 54.274 54.000 0.046 0.000 0.928 366 D CB -0.241 40.583 40.800 0.039 0.000 0.887 366 D HN 0.183 nan 8.370 nan 0.000 0.529 367 R N 1.170 121.705 120.500 0.058 0.000 2.707 367 R HA 0.293 4.633 4.340 0.000 0.000 0.270 367 R C -2.317 174.013 176.300 0.050 0.000 1.083 367 R CA -1.185 54.949 56.100 0.057 0.000 1.182 367 R CB -0.112 30.229 30.300 0.069 0.000 1.084 367 R HN -0.006 nan 8.270 nan 0.000 0.528 368 P HA 0.295 nan 4.420 nan 0.000 0.281 368 P C -0.907 176.418 177.300 0.042 0.000 1.252 368 P CA -0.135 62.991 63.100 0.042 0.000 0.778 368 P CB 0.741 32.467 31.700 0.045 0.000 0.895 369 N N -0.919 117.803 118.700 0.036 0.000 2.984 369 N HA -0.142 4.598 4.740 0.000 0.000 0.227 369 N C -0.261 175.267 175.510 0.031 0.000 0.903 369 N CA 0.682 53.751 53.050 0.032 0.000 0.995 369 N CB -2.050 36.457 38.487 0.033 0.000 1.065 369 N HN 0.139 nan 8.380 nan 0.000 0.585 370 V N 0.633 120.569 119.914 0.037 0.000 3.032 370 V HA -0.046 4.074 4.120 0.000 0.000 0.307 370 V C 1.365 177.477 176.094 0.030 0.000 1.097 370 V CA 0.874 63.196 62.300 0.038 0.000 1.191 370 V CB 1.311 33.166 31.823 0.053 0.000 0.964 370 V HN 0.205 nan 8.190 nan 0.000 0.494 371 Q N 1.208 121.023 119.800 0.024 0.000 2.619 371 Q HA 0.143 4.483 4.340 0.000 0.000 0.195 371 Q C 0.953 176.965 176.000 0.021 0.000 0.910 371 Q CA 0.221 56.035 55.803 0.019 0.000 0.862 371 Q CB -0.121 28.623 28.738 0.011 0.000 1.123 371 Q HN 0.794 nan 8.270 nan 0.000 0.636 372 D N 1.293 121.705 120.400 0.019 0.000 2.662 372 D HA -0.039 4.601 4.640 0.000 0.000 0.228 372 D C 0.254 176.573 176.300 0.033 0.000 1.093 372 D CA 0.245 54.257 54.000 0.020 0.000 1.075 372 D CB 0.160 40.968 40.800 0.014 0.000 1.122 372 D HN 0.262 nan 8.370 nan 0.000 0.475 373 Q N 0.702 120.522 119.800 0.034 0.000 2.167 373 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 373 Q C 1.851 177.874 176.000 0.038 0.000 0.970 373 Q CA 0.608 56.437 55.803 0.043 0.000 0.855 373 Q CB 0.240 29.000 28.738 0.037 0.000 0.911 373 Q HN 0.369 nan 8.270 nan 0.000 0.438 374 L N 0.872 122.110 121.223 0.026 0.000 2.042 374 L HA -0.256 4.084 4.340 0.000 0.000 0.210 374 L C 2.432 179.313 176.870 0.018 0.000 1.076 374 L CA 1.808 56.660 54.840 0.020 0.000 0.749 374 L CB -0.301 41.766 42.059 0.013 0.000 0.893 374 L HN 0.179 nan 8.230 nan 0.000 0.432 375 Q N -1.086 118.724 119.800 0.017 0.000 2.049 375 Q HA -0.107 4.233 4.340 0.000 0.000 0.198 375 Q C 2.106 178.105 176.000 -0.003 0.000 0.971 375 Q CA 2.139 57.944 55.803 0.004 0.000 0.833 375 Q CB -0.444 28.296 28.738 0.004 0.000 0.896 375 Q HN 0.341 nan 8.270 nan 0.000 0.434 376 V N 1.125 121.063 119.914 0.041 0.000 2.332 376 V HA -0.282 3.839 4.120 0.000 0.000 0.248 376 V C 2.336 178.466 176.094 0.061 0.000 1.055 376 V CA 2.318 64.672 62.300 0.089 0.000 1.038 376 V CB -0.792 31.136 31.823 0.175 0.000 0.651 376 V HN 0.545 nan 8.190 nan 0.000 0.450 377 E N 0.094 120.333 120.200 0.064 0.000 2.072 377 E HA -0.225 4.126 4.350 0.000 0.000 0.191 377 E C 2.438 179.075 176.600 0.062 0.000 0.985 377 E CA 1.189 57.631 56.400 0.070 0.000 0.801 377 E CB -0.075 29.655 29.700 0.051 0.000 0.750 377 E HN 0.513 nan 8.360 nan 0.000 0.452 378 R N 0.185 120.704 120.500 0.033 0.000 2.097 378 R HA -0.171 4.169 4.340 0.000 0.000 0.236 378 R C 2.621 178.920 176.300 -0.001 0.000 1.135 378 R CA 1.803 57.927 56.100 0.039 0.000 0.934 378 R CB -0.582 29.723 30.300 0.008 0.000 0.846 378 R HN 0.251 nan 8.270 nan 0.000 0.431 379 L N 0.632 121.787 121.223 -0.113 0.000 1.997 379 L HA -0.319 4.021 4.340 0.000 0.000 0.216 379 L C 2.906 179.725 176.870 -0.085 0.000 1.074 379 L CA 1.769 56.451 54.840 -0.264 0.000 0.763 379 L CB -0.635 40.989 42.059 -0.726 0.000 0.890 379 L HN 0.371 nan 8.230 nan 0.000 0.434 380 Q N -0.617 119.195 119.800 0.019 0.000 2.096 380 Q HA -0.298 4.042 4.340 0.000 0.000 0.204 380 Q C 2.254 178.418 176.000 0.273 0.000 0.982 380 Q CA 1.892 57.845 55.803 0.249 0.000 0.850 380 Q CB -0.246 28.638 28.738 0.242 0.000 0.901 380 Q HN 0.611 nan 8.270 nan 0.000 0.422 381 H N -0.872 118.246 119.070 0.080 0.000 2.422 381 H HA -0.116 4.441 4.556 0.000 0.000 0.298 381 H C 1.492 176.845 175.328 0.042 0.000 1.098 381 H CA 1.538 57.626 56.048 0.067 0.000 1.315 381 H CB 0.307 30.087 29.762 0.030 0.000 1.382 381 H HN 0.343 nan 8.280 nan 0.000 0.523 382 T N -0.011 114.501 114.554 -0.069 0.000 2.708 382 T HA -0.188 4.162 4.350 0.000 0.000 0.266 382 T C 1.529 176.089 174.700 -0.233 0.000 1.037 382 T CA 1.603 63.542 62.100 -0.268 0.000 1.146 382 T CB -0.575 68.053 68.868 -0.401 0.000 0.865 382 T HN 0.439 nan 8.240 nan 0.000 0.435 383 Y N 0.782 121.113 120.300 0.050 0.000 2.457 383 Y HA 0.051 4.601 4.550 0.000 0.000 0.292 383 Y C 2.483 178.470 175.900 0.146 0.000 1.125 383 Y CA -0.039 58.126 58.100 0.108 0.000 1.254 383 Y CB -0.552 38.011 38.460 0.171 0.000 1.012 383 Y HN 0.029 nan 8.280 nan 0.000 0.555 384 V N -0.580 119.513 119.914 0.299 0.000 2.407 384 V HA -0.153 3.967 4.120 0.000 0.000 0.245 384 V C 2.145 178.395 176.094 0.261 0.000 1.041 384 V CA 1.496 64.000 62.300 0.339 0.000 1.040 384 V CB -0.285 31.759 31.823 0.368 0.000 0.671 384 V HN 0.260 nan 8.190 nan 0.000 0.455 385 E N 0.668 120.938 120.200 0.117 0.000 2.047 385 E HA -0.135 4.215 4.350 0.000 0.000 0.191 385 E C 2.412 179.026 176.600 0.022 0.000 0.987 385 E CA 1.478 57.894 56.400 0.026 0.000 0.799 385 E CB -0.577 29.049 29.700 -0.124 0.000 0.752 385 E HN 0.512 nan 8.360 nan 0.000 0.449 386 A N 1.629 124.458 122.820 0.014 0.000 1.873 386 A HA -0.220 4.100 4.320 0.000 0.000 0.218 386 A C 2.300 179.954 177.584 0.117 0.000 1.193 386 A CA 1.851 53.910 52.037 0.037 0.000 0.629 386 A CB -0.862 18.147 19.000 0.015 0.000 0.826 386 A HN 0.287 nan 8.150 nan 0.000 0.447 387 L N -0.932 120.399 121.223 0.181 0.000 2.042 387 L HA -0.207 4.133 4.340 0.000 0.000 0.210 387 L C 2.315 179.309 176.870 0.207 0.000 1.076 387 L CA 3.028 58.016 54.840 0.246 0.000 0.749 387 L CB -0.913 41.341 42.059 0.324 0.000 0.893 387 L HN 0.614 nan 8.230 nan 0.000 0.432 388 H N -0.110 118.876 119.070 -0.141 0.000 2.293 388 H HA -0.073 4.483 4.556 0.000 0.000 0.300 388 H C 2.055 177.225 175.328 -0.264 0.000 1.082 388 H CA 1.838 57.521 56.048 -0.607 0.000 1.308 388 H CB -0.490 28.591 29.762 -1.134 0.000 1.375 388 H HN 0.457 nan 8.280 nan 0.000 0.495 389 A N 0.189 122.863 122.820 -0.242 0.000 1.849 389 A HA -0.260 4.060 4.320 0.000 0.000 0.217 389 A C 2.368 179.883 177.584 -0.114 0.000 1.202 389 A CA 1.872 53.776 52.037 -0.221 0.000 0.629 389 A CB -1.704 17.240 19.000 -0.093 0.000 0.834 389 A HN 0.635 nan 8.150 nan 0.000 0.447 390 Y N 1.117 121.371 120.300 -0.076 0.000 1.997 390 Y HA -0.363 4.187 4.550 0.000 0.000 0.265 390 Y C 2.638 178.542 175.900 0.007 0.000 1.193 390 Y CA 3.285 61.376 58.100 -0.015 0.000 1.106 390 Y CB -0.808 37.676 38.460 0.039 0.000 0.940 390 Y HN 0.228 nan 8.280 nan 0.000 0.494 391 V N -0.981 118.998 119.914 0.108 0.000 2.380 391 V HA -0.305 3.815 4.120 0.000 0.000 0.251 391 V C 2.381 178.489 176.094 0.024 0.000 1.063 391 V CA 2.277 64.651 62.300 0.124 0.000 1.055 391 V CB -1.949 30.000 31.823 0.210 0.000 0.657 391 V HN 0.613 nan 8.190 nan 0.000 0.455 392 S N 1.421 117.053 115.700 -0.113 0.000 2.383 392 S HA -0.184 4.286 4.470 0.000 0.000 0.229 392 S C 1.901 176.416 174.600 -0.142 0.000 1.030 392 S CA 2.068 60.179 58.200 -0.147 0.000 1.002 392 S CB -0.863 62.170 63.200 -0.278 0.000 0.829 392 S HN 0.653 nan 8.310 nan 0.000 0.467 393 I N 1.910 122.362 120.570 -0.197 0.000 2.206 393 I HA -0.045 4.125 4.170 0.000 0.000 0.239 393 I C 2.658 178.614 176.117 -0.268 0.000 1.078 393 I CA 1.306 62.468 61.300 -0.230 0.000 1.367 393 I CB -0.688 37.154 38.000 -0.263 0.000 1.078 393 I HN 0.278 nan 8.210 nan 0.000 0.413 394 N N -0.092 118.398 118.700 -0.351 0.000 2.430 394 N HA -0.161 4.579 4.740 0.000 0.000 0.186 394 N C -0.417 174.718 175.510 -0.625 0.000 1.032 394 N CA 1.103 53.890 53.050 -0.438 0.000 0.893 394 N CB -0.078 38.178 38.487 -0.385 0.000 0.957 394 N HN 0.418 nan 8.380 nan 0.000 0.442 395 H N -2.667 116.314 119.070 -0.149 0.000 3.239 395 H HA 0.222 4.778 4.556 0.000 0.000 0.320 395 H C -2.102 173.129 175.328 -0.162 0.000 1.074 395 H CA -1.301 54.679 56.048 -0.113 0.000 1.553 395 H CB 1.915 31.655 29.762 -0.037 0.000 1.752 395 H HN 0.034 nan 8.280 nan 0.000 0.513 396 P HA 0.026 nan 4.420 nan 0.000 0.261 396 P C 0.091 177.186 177.300 -0.341 0.000 1.268 396 P CA 0.524 63.429 63.100 -0.326 0.000 0.833 396 P CB 0.766 32.187 31.700 -0.465 0.000 1.231 397 H N -0.159 118.941 119.070 0.050 0.000 2.475 397 H HA 0.384 4.940 4.556 0.000 0.000 0.276 397 H C -0.648 174.716 175.328 0.059 0.000 1.126 397 H CA -0.227 55.847 56.048 0.044 0.000 1.023 397 H CB 0.241 30.024 29.762 0.034 0.000 1.669 397 H HN 0.130 nan 8.280 nan 0.000 0.573 398 D N 0.818 121.297 120.400 0.132 0.000 2.978 398 D HA 0.077 4.717 4.640 0.000 0.000 0.268 398 D C -1.803 174.550 176.300 0.089 0.000 1.252 398 D CA -0.788 53.274 54.000 0.103 0.000 0.771 398 D CB 1.727 42.579 40.800 0.087 0.000 1.361 398 D HN 0.054 nan 8.370 nan 0.000 0.558 399 P HA -0.041 nan 4.420 nan 0.000 0.239 399 P C 1.085 178.476 177.300 0.153 0.000 1.184 399 P CA 0.356 63.530 63.100 0.122 0.000 0.760 399 P CB 0.581 32.346 31.700 0.108 0.000 0.884 400 L N -1.578 119.707 121.223 0.103 0.000 2.418 400 L HA 0.029 4.370 4.340 0.000 0.000 0.218 400 L C 2.496 179.402 176.870 0.059 0.000 1.125 400 L CA 0.436 55.322 54.840 0.077 0.000 0.835 400 L CB -0.529 41.557 42.059 0.045 0.000 0.953 400 L HN -0.002 nan 8.230 nan 0.000 0.454 401 M N 0.159 119.790 119.600 0.051 0.000 2.108 401 M HA -0.271 4.209 4.480 0.000 0.000 0.261 401 M C 2.026 178.379 176.300 0.088 0.000 1.066 401 M CA 1.922 57.217 55.300 -0.009 0.000 1.107 401 M CB -0.605 31.907 32.600 -0.147 0.000 1.356 401 M HN 0.165 nan 8.290 nan 0.000 0.406 402 F N 0.752 120.722 119.950 0.035 0.000 2.120 402 F HA -0.093 4.434 4.527 0.000 0.000 0.300 402 F C -1.062 174.753 175.800 0.024 0.000 1.095 402 F CA 1.533 59.581 58.000 0.080 0.000 1.249 402 F CB -1.975 37.145 39.000 0.200 0.000 0.995 402 F HN 0.199 nan 8.300 nan 0.000 0.480 403 P HA -0.066 nan 4.420 nan 0.000 0.216 403 P C 1.579 178.778 177.300 -0.168 0.000 1.156 403 P CA 1.562 64.498 63.100 -0.273 0.000 0.855 403 P CB -0.150 31.475 31.700 -0.124 0.000 0.786 404 R N -0.929 119.519 120.500 -0.087 0.000 2.154 404 R HA -0.146 4.194 4.340 0.000 0.000 0.248 404 R C 2.143 178.393 176.300 -0.083 0.000 1.155 404 R CA 1.635 57.694 56.100 -0.068 0.000 0.979 404 R CB -0.489 29.779 30.300 -0.052 0.000 0.869 404 R HN 0.204 nan 8.270 nan 0.000 0.452 405 M N -0.468 119.072 119.600 -0.100 0.000 2.171 405 M HA -0.101 4.380 4.480 0.000 0.000 0.260 405 M C 2.136 178.375 176.300 -0.102 0.000 1.087 405 M CA 1.280 56.525 55.300 -0.092 0.000 1.154 405 M CB -0.130 32.442 32.600 -0.047 0.000 1.331 405 M HN 0.129 nan 8.290 nan 0.000 0.431 406 L N -0.018 121.089 121.223 -0.193 0.000 2.051 406 L HA -0.296 4.044 4.340 0.000 0.000 0.214 406 L C 2.661 179.470 176.870 -0.102 0.000 1.076 406 L CA 1.058 55.789 54.840 -0.182 0.000 0.758 406 L CB -0.633 41.215 42.059 -0.352 0.000 0.890 406 L HN 0.419 nan 8.230 nan 0.000 0.433 407 M N -0.559 118.979 119.600 -0.102 0.000 2.195 407 M HA -0.212 4.269 4.480 0.000 0.000 0.260 407 M C 2.168 178.467 176.300 -0.001 0.000 1.066 407 M CA 1.564 56.834 55.300 -0.051 0.000 1.089 407 M CB -0.951 31.621 32.600 -0.047 0.000 1.377 407 M HN 0.144 nan 8.290 nan 0.000 0.411 408 K N 0.329 120.740 120.400 0.018 0.000 2.211 408 K HA -0.059 4.261 4.320 0.000 0.000 0.204 408 K C 2.014 178.671 176.600 0.096 0.000 1.047 408 K CA 0.957 57.313 56.287 0.114 0.000 0.935 408 K CB -0.678 31.890 32.500 0.114 0.000 0.728 408 K HN 0.435 nan 8.250 nan 0.000 0.452 409 L N 0.398 121.643 121.223 0.037 0.000 2.131 409 L HA -0.175 4.165 4.340 0.000 0.000 0.210 409 L C 2.314 179.185 176.870 0.002 0.000 1.092 409 L CA 0.756 55.609 54.840 0.022 0.000 0.759 409 L CB -0.482 41.587 42.059 0.015 0.000 0.903 409 L HN -0.094 nan 8.230 nan 0.000 0.435 410 V N -1.121 118.793 119.914 0.000 0.000 2.323 410 V HA -0.217 3.903 4.120 0.000 0.000 0.244 410 V C 2.512 178.596 176.094 -0.017 0.000 1.041 410 V CA 1.839 64.134 62.300 -0.008 0.000 1.025 410 V CB -0.292 31.527 31.823 -0.008 0.000 0.656 410 V HN 0.361 nan 8.190 nan 0.000 0.451 411 S N 0.276 115.976 115.700 -0.001 0.000 2.402 411 S HA -0.180 4.290 4.470 0.000 0.000 0.233 411 S C 1.882 176.395 174.600 -0.145 0.000 1.030 411 S CA 1.504 59.688 58.200 -0.026 0.000 1.003 411 S CB -0.449 62.797 63.200 0.078 0.000 0.813 411 S HN 0.458 nan 8.310 nan 0.000 0.477 412 L N 0.791 121.909 121.223 -0.176 0.000 2.191 412 L HA -0.065 4.275 4.340 0.000 0.000 0.212 412 L C 2.484 179.281 176.870 -0.121 0.000 1.103 412 L CA 0.790 55.491 54.840 -0.233 0.000 0.769 412 L CB -0.292 41.668 42.059 -0.165 0.000 0.908 412 L HN 0.146 nan 8.230 nan 0.000 0.438 413 R N -0.782 119.678 120.500 -0.067 0.000 2.189 413 R HA -0.019 4.321 4.340 0.000 0.000 0.218 413 R C 2.118 178.398 176.300 -0.033 0.000 1.074 413 R CA 1.034 57.113 56.100 -0.036 0.000 0.991 413 R CB -1.099 29.189 30.300 -0.019 0.000 0.883 413 R HN 0.313 nan 8.270 nan 0.000 0.457 414 T N 1.766 116.293 114.554 -0.044 0.000 2.698 414 T HA 0.006 4.356 4.350 0.000 0.000 0.260 414 T C 2.091 176.784 174.700 -0.012 0.000 1.044 414 T CA 0.762 62.846 62.100 -0.026 0.000 1.149 414 T CB -0.231 68.622 68.868 -0.024 0.000 0.864 414 T HN 0.058 nan 8.240 nan 0.000 0.419 415 L N 1.152 122.349 121.223 -0.043 0.000 2.043 415 L HA -0.157 4.183 4.340 0.000 0.000 0.212 415 L C 2.840 179.764 176.870 0.089 0.000 1.075 415 L CA 1.241 56.102 54.840 0.034 0.000 0.752 415 L CB -0.563 41.424 42.059 -0.120 0.000 0.891 415 L HN 0.270 nan 8.230 nan 0.000 0.432 416 S N -1.459 114.242 115.700 0.002 0.000 2.399 416 S HA -0.216 4.254 4.470 0.000 0.000 0.231 416 S C 2.266 176.870 174.600 0.007 0.000 1.022 416 S CA 1.726 59.927 58.200 0.001 0.000 0.983 416 S CB -0.128 63.064 63.200 -0.013 0.000 0.803 416 S HN 0.430 nan 8.310 nan 0.000 0.480 417 S N -0.116 115.578 115.700 -0.010 0.000 2.357 417 S HA -0.009 4.461 4.470 0.000 0.000 0.221 417 S C 1.806 176.364 174.600 -0.070 0.000 1.031 417 S CA 1.190 59.370 58.200 -0.034 0.000 0.982 417 S CB -0.395 62.789 63.200 -0.026 0.000 0.853 417 S HN 0.404 nan 8.310 nan 0.000 0.458 418 V N 2.416 122.308 119.914 -0.036 0.000 2.392 418 V HA -0.183 3.938 4.120 0.000 0.000 0.249 418 V C 2.424 178.311 176.094 -0.345 0.000 1.059 418 V CA 2.163 64.425 62.300 -0.063 0.000 1.051 418 V CB -0.901 31.012 31.823 0.149 0.000 0.658 418 V HN 0.684 nan 8.190 nan 0.000 0.455 419 H N -0.410 118.308 119.070 -0.587 0.000 2.389 419 H HA -0.140 4.416 4.556 0.000 0.000 0.299 419 H C 2.559 177.521 175.328 -0.611 0.000 1.081 419 H CA 1.779 57.206 56.048 -1.036 0.000 1.345 419 H CB 0.089 29.415 29.762 -0.726 0.000 1.393 419 H HN 0.437 nan 8.280 nan 0.000 0.520 420 S N 0.212 115.676 115.700 -0.393 0.000 2.353 420 S HA -0.178 4.292 4.470 0.000 0.000 0.222 420 S C 1.989 176.429 174.600 -0.268 0.000 1.035 420 S CA 1.807 59.827 58.200 -0.300 0.000 1.025 420 S CB -0.136 62.989 63.200 -0.126 0.000 0.902 420 S HN 0.625 nan 8.310 nan 0.000 0.440 421 E N 0.246 120.319 120.200 -0.213 0.000 2.058 421 E HA -0.232 4.118 4.350 0.000 0.000 0.194 421 E C 2.276 178.813 176.600 -0.105 0.000 0.997 421 E CA 1.455 57.785 56.400 -0.117 0.000 0.801 421 E CB -0.270 29.369 29.700 -0.101 0.000 0.746 421 E HN 0.505 nan 8.360 nan 0.000 0.450 422 Q N 0.950 120.577 119.800 -0.288 0.000 2.152 422 Q HA -0.163 4.178 4.340 0.000 0.000 0.206 422 Q C 1.996 177.836 176.000 -0.266 0.000 0.985 422 Q CA 1.411 57.036 55.803 -0.296 0.000 0.863 422 Q CB -0.282 28.136 28.738 -0.535 0.000 0.904 422 Q HN 0.160 nan 8.270 nan 0.000 0.422 423 V N 0.428 120.109 119.914 -0.388 0.000 2.626 423 V HA -0.155 3.965 4.120 0.000 0.000 0.252 423 V C 1.875 177.927 176.094 -0.070 0.000 1.067 423 V CA 1.682 63.825 62.300 -0.262 0.000 1.081 423 V CB -0.680 30.934 31.823 -0.348 0.000 0.686 423 V HN 0.513 nan 8.190 nan 0.000 0.468 424 F N 1.575 121.429 119.950 -0.160 0.000 2.187 424 F HA 0.087 4.614 4.527 0.000 0.000 0.295 424 F C 2.204 177.957 175.800 -0.079 0.000 1.091 424 F CA 1.158 59.102 58.000 -0.094 0.000 1.308 424 F CB -0.336 38.611 39.000 -0.090 0.000 1.030 424 F HN 0.055 nan 8.300 nan 0.000 0.487 425 A N 0.721 123.489 122.820 -0.088 0.000 2.272 425 A HA -0.085 4.235 4.320 0.000 0.000 0.213 425 A C 2.140 179.585 177.584 -0.230 0.000 1.183 425 A CA 1.148 53.083 52.037 -0.170 0.000 0.719 425 A CB -1.230 17.751 19.000 -0.032 0.000 0.771 425 A HN 0.581 nan 8.150 nan 0.000 0.484 426 L N -1.583 119.507 121.223 -0.222 0.000 2.240 426 L HA -0.096 4.244 4.340 0.000 0.000 0.211 426 L C 2.711 179.455 176.870 -0.209 0.000 1.106 426 L CA 0.759 55.496 54.840 -0.170 0.000 0.793 426 L CB -0.275 41.739 42.059 -0.075 0.000 0.927 426 L HN 0.410 nan 8.230 nan 0.000 0.446 427 R N -0.345 119.968 120.500 -0.312 0.000 2.066 427 R HA -0.101 4.239 4.340 0.000 0.000 0.232 427 R C 1.754 177.905 176.300 -0.248 0.000 1.131 427 R CA 0.969 56.900 56.100 -0.282 0.000 0.955 427 R CB -0.178 29.890 30.300 -0.387 0.000 0.851 427 R HN 0.163 nan 8.270 nan 0.000 0.432 428 L N 0.829 121.872 121.223 -0.300 0.000 2.552 428 L HA 0.009 4.349 4.340 0.000 0.000 0.227 428 L C 1.928 178.705 176.870 -0.155 0.000 1.146 428 L CA 1.302 56.022 54.840 -0.200 0.000 0.858 428 L CB -0.857 41.091 42.059 -0.185 0.000 0.969 428 L HN 0.263 nan 8.230 nan 0.000 0.451 429 Q N -0.140 119.557 119.800 -0.173 0.000 2.376 429 Q HA -0.117 4.224 4.340 0.000 0.000 0.206 429 Q C 0.996 176.896 176.000 -0.166 0.000 0.921 429 Q CA 0.953 56.660 55.803 -0.161 0.000 0.911 429 Q CB 0.455 29.085 28.738 -0.179 0.000 1.032 429 Q HN 0.461 nan 8.270 nan 0.000 0.510 430 D N -2.156 118.148 120.400 -0.159 0.000 2.078 430 D HA -0.179 4.461 4.640 0.000 0.000 0.169 430 D C -0.570 175.640 176.300 -0.150 0.000 1.364 430 D CA 1.218 55.136 54.000 -0.136 0.000 1.286 430 D CB -0.903 39.826 40.800 -0.118 0.000 1.274 430 D HN 0.045 nan 8.370 nan 0.000 0.522 431 K N 0.773 121.031 120.400 -0.237 0.000 2.185 431 K HA 0.293 4.613 4.320 0.000 0.000 0.245 431 K C 0.321 176.864 176.600 -0.095 0.000 1.035 431 K CA 0.333 56.434 56.287 -0.310 0.000 0.847 431 K CB 0.209 32.218 32.500 -0.818 0.000 1.056 431 K HN 0.366 nan 8.250 nan 0.000 0.518 432 K N 0.080 120.533 120.400 0.090 0.000 2.532 432 K HA 0.379 4.700 4.320 0.000 0.000 0.265 432 K C -1.016 175.788 176.600 0.340 0.000 0.948 432 K CA -0.606 55.788 56.287 0.178 0.000 0.842 432 K CB 1.471 34.032 32.500 0.102 0.000 1.392 432 K HN 0.292 nan 8.250 nan 0.000 0.436 433 L N 2.983 124.344 121.223 0.231 0.000 2.307 433 L HA 0.429 4.769 4.340 0.000 0.000 0.282 433 L C -2.187 174.728 176.870 0.076 0.000 1.051 433 L CA -2.179 52.773 54.840 0.186 0.000 0.804 433 L CB 1.026 43.212 42.059 0.211 0.000 1.197 433 L HN 0.379 nan 8.230 nan 0.000 0.431 434 P HA 0.044 nan 4.420 nan 0.000 0.263 434 P C -1.968 175.307 177.300 -0.040 0.000 1.195 434 P CA -0.752 62.328 63.100 -0.033 0.000 0.762 434 P CB 0.281 31.930 31.700 -0.085 0.000 0.799 435 P HA -0.304 nan 4.420 nan 0.000 0.230 435 P C 1.394 178.654 177.300 -0.067 0.000 1.124 435 P CA 1.303 64.381 63.100 -0.036 0.000 0.985 435 P CB -0.241 31.438 31.700 -0.034 0.000 0.774 436 L N -1.446 119.719 121.223 -0.096 0.000 2.012 436 L HA -0.182 4.158 4.340 0.000 0.000 0.210 436 L C 2.323 179.062 176.870 -0.218 0.000 1.073 436 L CA 1.852 56.608 54.840 -0.140 0.000 0.748 436 L CB -1.253 40.715 42.059 -0.151 0.000 0.891 436 L HN -0.074 nan 8.230 nan 0.000 0.431 437 L N -1.223 119.848 121.223 -0.252 0.000 2.017 437 L HA -0.203 4.137 4.340 0.000 0.000 0.208 437 L C 2.672 179.427 176.870 -0.193 0.000 1.073 437 L CA 1.600 56.194 54.840 -0.409 0.000 0.745 437 L CB -1.021 40.873 42.059 -0.275 0.000 0.894 437 L HN 0.404 nan 8.230 nan 0.000 0.432 438 S N -0.517 115.163 115.700 -0.034 0.000 2.465 438 S HA -0.254 4.217 4.470 0.000 0.000 0.241 438 S C 1.781 176.395 174.600 0.024 0.000 1.000 438 S CA 1.548 59.778 58.200 0.049 0.000 0.964 438 S CB -0.249 62.977 63.200 0.045 0.000 0.763 438 S HN 0.479 nan 8.310 nan 0.000 0.512 439 E N 0.135 120.306 120.200 -0.048 0.000 2.474 439 E HA 0.072 4.422 4.350 0.000 0.000 0.194 439 E C 1.477 178.050 176.600 -0.045 0.000 1.041 439 E CA 0.747 57.124 56.400 -0.039 0.000 0.874 439 E CB 0.081 29.745 29.700 -0.059 0.000 0.914 439 E HN 0.901 nan 8.360 nan 0.000 0.498 440 I N -4.204 116.296 120.570 -0.115 0.000 4.327 440 I HA 0.261 4.431 4.170 0.000 0.000 0.331 440 I C 1.029 177.219 176.117 0.123 0.000 1.348 440 I CA -0.522 60.714 61.300 -0.107 0.000 1.152 440 I CB 0.194 37.996 38.000 -0.331 0.000 1.151 440 I HN -0.033 nan 8.210 nan 0.000 0.410 441 W N 1.295 122.643 121.300 0.081 0.000 3.638 441 W HA 0.333 4.993 4.660 0.000 0.000 0.226 441 W C 0.276 176.833 176.519 0.063 0.000 1.065 441 W CA -0.042 57.361 57.345 0.096 0.000 1.751 441 W CB -0.738 28.802 29.460 0.134 0.000 0.873 441 W HN -0.116 nan 8.180 nan 0.000 0.786 442 D N 1.811 122.394 120.400 0.305 0.000 2.506 442 D HA 0.216 4.856 4.640 0.000 0.000 0.234 442 D C 0.234 176.643 176.300 0.181 0.000 1.143 442 D CA 0.921 55.040 54.000 0.198 0.000 0.871 442 D CB 1.480 42.370 40.800 0.151 0.000 1.190 442 D HN -0.163 nan 8.370 nan 0.000 0.459 443 V N 0.313 120.327 119.914 0.166 0.000 2.876 443 V HA 0.541 4.662 4.120 0.000 0.000 0.312 443 V C 0.022 176.230 176.094 0.190 0.000 1.085 443 V CA -0.881 61.521 62.300 0.169 0.000 0.945 443 V CB 2.146 34.026 31.823 0.096 0.000 1.017 443 V HN 0.713 nan 8.190 nan 0.000 0.428 444 H N 1.493 120.597 119.070 0.057 0.000 3.424 444 H HA 0.850 5.406 4.556 0.000 0.000 0.249 444 H C -0.560 174.794 175.328 0.042 0.000 1.664 444 H CA -0.166 55.912 56.048 0.050 0.000 1.629 444 H CB 1.963 31.748 29.762 0.038 0.000 1.444 444 H HN 0.908 nan 8.280 nan 0.000 0.927 445 E N 0.000 120.119 120.200 -0.136 0.000 2.725 445 E HA 0.000 4.350 4.350 0.000 0.000 0.291 445 E CA 0.000 56.299 56.400 -0.169 0.000 0.976 445 E CB 0.000 29.665 29.700 -0.058 0.000 0.812 445 E HN 0.000 nan 8.360 nan 0.000 0.440