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_D 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 DV 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 0.000 176.069 176.094 -0.041 0.000 1.182 202 V CA 0.000 62.288 62.300 -0.019 0.000 1.235 202 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 203 Q N 1.041 120.811 119.800 -0.049 0.000 3.224 203 Q HA 0.285 4.625 4.340 0.000 0.000 0.193 203 Q C -0.141 175.829 176.000 -0.052 0.000 1.212 203 Q CA 0.084 55.848 55.803 -0.066 0.000 1.333 203 Q CB 0.009 28.711 28.738 -0.059 0.000 1.455 203 Q HN 0.641 nan 8.270 nan 0.000 0.723 204 L N 0.634 121.828 121.223 -0.048 0.000 2.260 204 L HA 0.316 4.657 4.340 0.000 0.000 0.289 204 L C -0.629 176.236 176.870 -0.009 0.000 1.057 204 L CA 0.152 54.980 54.840 -0.020 0.000 0.811 204 L CB 0.484 42.536 42.059 -0.010 0.000 1.184 204 L HN 0.595 nan 8.230 nan 0.000 0.429 205 S N 4.840 120.538 115.700 -0.002 0.000 2.523 205 S HA 0.412 4.882 4.470 0.000 0.000 0.275 205 S C -1.795 172.809 174.600 0.006 0.000 1.281 205 S CA -0.992 57.207 58.200 -0.002 0.000 1.050 205 S CB 0.970 64.168 63.200 -0.004 0.000 0.937 205 S HN 0.601 nan 8.310 nan 0.000 0.492 206 P HA -0.158 nan 4.420 nan 0.000 0.223 206 P C 1.197 178.503 177.300 0.010 0.000 1.140 206 P CA 1.135 64.241 63.100 0.010 0.000 0.783 206 P CB 0.123 31.827 31.700 0.006 0.000 0.759 207 E N -0.134 120.068 120.200 0.004 0.000 2.046 207 E HA -0.203 4.147 4.350 0.000 0.000 0.190 207 E C 1.857 178.458 176.600 0.000 0.000 0.982 207 E CA 0.934 57.334 56.400 -0.000 0.000 0.800 207 E CB -0.237 29.459 29.700 -0.007 0.000 0.756 207 E HN 0.272 nan 8.360 nan 0.000 0.449 208 Q N 0.535 120.336 119.800 0.002 0.000 2.084 208 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 208 Q C 2.490 178.507 176.000 0.029 0.000 0.978 208 Q CA 1.270 57.076 55.803 0.004 0.000 0.844 208 Q CB -0.174 28.572 28.738 0.012 0.000 0.898 208 Q HN 0.351 nan 8.270 nan 0.000 0.426 209 L N 0.435 121.684 121.223 0.043 0.000 2.046 209 L HA -0.121 4.219 4.340 0.000 0.000 0.208 209 L C 2.193 179.091 176.870 0.047 0.000 1.077 209 L CA 1.747 56.625 54.840 0.064 0.000 0.747 209 L CB -0.644 41.452 42.059 0.062 0.000 0.896 209 L HN 0.240 nan 8.230 nan 0.000 0.432 210 G N -0.379 108.439 108.800 0.032 0.000 2.418 210 G HA2 -0.320 3.640 3.960 0.000 0.000 0.217 210 G HA3 -0.320 3.640 3.960 0.000 0.000 0.217 210 G C 1.576 176.494 174.900 0.029 0.000 1.158 210 G CA 0.843 45.959 45.100 0.027 0.000 0.771 210 G HN 0.369 nan 8.290 nan 0.000 0.545 211 M N 0.405 120.019 119.600 0.023 0.000 2.358 211 M HA 0.094 4.574 4.480 0.000 0.000 0.264 211 M C 2.141 178.475 176.300 0.056 0.000 1.064 211 M CA 1.150 56.465 55.300 0.026 0.000 1.093 211 M CB -0.387 32.205 32.600 -0.014 0.000 1.401 211 M HN 0.304 nan 8.290 nan 0.000 0.440 212 I N -0.625 119.972 120.570 0.045 0.000 2.703 212 I HA -0.178 3.992 4.170 0.000 0.000 0.259 212 I C 1.904 178.043 176.117 0.037 0.000 1.151 212 I CA 0.421 61.740 61.300 0.033 0.000 1.470 212 I CB -0.237 37.741 38.000 -0.035 0.000 1.112 212 I HN 0.259 nan 8.210 nan 0.000 0.437 213 E N 1.336 121.561 120.200 0.042 0.000 2.017 213 E HA -0.215 4.135 4.350 0.000 0.000 0.193 213 E C 2.053 178.686 176.600 0.056 0.000 0.997 213 E CA 1.121 57.548 56.400 0.045 0.000 0.804 213 E CB 0.040 29.765 29.700 0.042 0.000 0.757 213 E HN 0.249 nan 8.360 nan 0.000 0.448 214 K N 0.820 121.252 120.400 0.053 0.000 2.113 214 K HA -0.162 4.159 4.320 0.000 0.000 0.208 214 K C 2.199 178.843 176.600 0.074 0.000 1.047 214 K CA 1.033 57.351 56.287 0.051 0.000 0.928 214 K CB -0.669 31.853 32.500 0.038 0.000 0.716 214 K HN 0.231 nan 8.250 nan 0.000 0.446 215 L N 0.619 121.907 121.223 0.108 0.000 2.046 215 L HA -0.150 4.190 4.340 0.000 0.000 0.208 215 L C 2.333 179.348 176.870 0.240 0.000 1.077 215 L CA 0.879 55.833 54.840 0.190 0.000 0.747 215 L CB -0.448 41.758 42.059 0.246 0.000 0.896 215 L HN -0.099 nan 8.230 nan 0.000 0.432 216 V N -0.322 119.677 119.914 0.142 0.000 2.667 216 V HA -0.182 3.938 4.120 0.000 0.000 0.252 216 V C 2.589 178.744 176.094 0.103 0.000 1.065 216 V CA 1.428 63.794 62.300 0.110 0.000 1.083 216 V CB -0.712 31.148 31.823 0.063 0.000 0.692 216 V HN 0.435 nan 8.190 nan 0.000 0.468 217 A N 0.448 123.324 122.820 0.094 0.000 1.854 217 A HA -0.002 4.318 4.320 0.000 0.000 0.214 217 A C 2.475 180.115 177.584 0.093 0.000 1.192 217 A CA 1.734 53.815 52.037 0.073 0.000 0.611 217 A CB -0.899 18.132 19.000 0.052 0.000 0.832 217 A HN 0.519 nan 8.150 nan 0.000 0.442 218 A N -0.972 121.918 122.820 0.116 0.000 1.917 218 A HA -0.252 4.068 4.320 0.000 0.000 0.219 218 A C 2.155 179.888 177.584 0.249 0.000 1.182 218 A CA 1.829 53.950 52.037 0.138 0.000 0.633 218 A CB -0.609 18.414 19.000 0.038 0.000 0.819 218 A HN 0.561 nan 8.150 nan 0.000 0.448 219 Q N -0.602 119.380 119.800 0.304 0.000 2.014 219 Q HA -0.270 4.070 4.340 0.000 0.000 0.207 219 Q C 2.323 178.366 176.000 0.072 0.000 0.993 219 Q CA 2.185 58.074 55.803 0.144 0.000 0.850 219 Q CB -0.421 28.340 28.738 0.039 0.000 0.916 219 Q HN 0.837 nan 8.270 nan 0.000 0.417 220 Q N 0.025 119.865 119.800 0.067 0.000 2.061 220 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 220 Q C 2.171 178.200 176.000 0.048 0.000 0.984 220 Q CA 1.303 57.133 55.803 0.046 0.000 0.846 220 Q CB -0.122 28.641 28.738 0.042 0.000 0.902 220 Q HN 0.370 nan 8.270 nan 0.000 0.421 221 Q N 0.020 119.854 119.800 0.057 0.000 2.124 221 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 221 Q C 2.093 178.122 176.000 0.049 0.000 0.977 221 Q CA 1.271 57.102 55.803 0.045 0.000 0.850 221 Q CB -0.098 28.664 28.738 0.040 0.000 0.901 221 Q HN 0.455 nan 8.270 nan 0.000 0.429 222 C N 0.850 120.190 119.300 0.067 0.000 2.425 222 C HA -0.105 4.355 4.460 0.000 0.000 0.277 222 C C 2.502 177.514 174.990 0.036 0.000 1.280 222 C CA 1.169 60.221 59.018 0.057 0.000 1.744 222 C CB -1.417 26.378 27.740 0.093 0.000 1.989 222 C HN 0.635 nan 8.230 nan 0.000 0.491 223 N N 0.308 119.028 118.700 0.034 0.000 2.188 223 N HA -0.083 4.657 4.740 0.000 0.000 0.184 223 N C 1.950 177.509 175.510 0.081 0.000 1.018 223 N CA 1.181 54.252 53.050 0.036 0.000 0.858 223 N CB -0.097 38.407 38.487 0.028 0.000 0.989 223 N HN 0.477 nan 8.380 nan 0.000 0.426 224 R N 0.023 120.571 120.500 0.080 0.000 2.066 224 R HA 0.054 4.394 4.340 0.000 0.000 0.232 224 R C 1.980 178.343 176.300 0.105 0.000 1.131 224 R CA 0.915 57.074 56.100 0.098 0.000 0.955 224 R CB -0.281 30.041 30.300 0.037 0.000 0.851 224 R HN 0.232 nan 8.270 nan 0.000 0.432 225 R N 0.410 120.947 120.500 0.063 0.000 2.261 225 R HA -0.051 4.289 4.340 0.000 0.000 0.236 225 R C 1.520 177.855 176.300 0.059 0.000 1.141 225 R CA 1.136 57.266 56.100 0.049 0.000 1.001 225 R CB -0.028 30.288 30.300 0.028 0.000 0.866 225 R HN 0.143 nan 8.270 nan 0.000 0.468 226 S N -0.338 115.404 115.700 0.069 0.000 2.524 226 S HA 0.034 4.504 4.470 0.000 0.000 0.215 226 S C 1.010 175.655 174.600 0.075 0.000 0.986 226 S CA -0.395 57.829 58.200 0.041 0.000 0.911 226 S CB 0.013 63.207 63.200 -0.009 0.000 0.805 226 S HN 0.233 nan 8.310 nan 0.000 0.501 227 F N 2.918 122.860 119.950 -0.013 0.000 2.087 227 F HA -0.222 4.305 4.527 0.000 0.000 0.299 227 F C 2.591 178.390 175.800 -0.002 0.000 1.100 227 F CA 1.717 59.715 58.000 -0.004 0.000 1.226 227 F CB -0.592 38.407 39.000 -0.001 0.000 0.983 227 F HN 0.253 nan 8.300 nan 0.000 0.479 228 S N -0.394 115.493 115.700 0.312 0.000 2.383 228 S HA -0.199 4.271 4.470 0.000 0.000 0.227 228 S C 1.589 176.231 174.600 0.069 0.000 1.026 228 S CA 1.855 60.173 58.200 0.197 0.000 0.981 228 S CB -0.572 62.710 63.200 0.136 0.000 0.818 228 S HN 0.526 nan 8.310 nan 0.000 0.472 229 D N 0.470 120.887 120.400 0.029 0.000 2.269 229 D HA 0.056 4.696 4.640 0.000 0.000 0.208 229 D C 2.233 178.504 176.300 -0.049 0.000 0.963 229 D CA 0.606 54.597 54.000 -0.014 0.000 0.864 229 D CB -0.058 40.723 40.800 -0.030 0.000 0.936 229 D HN 0.386 nan 8.370 nan 0.000 0.505 230 R N 0.038 120.490 120.500 -0.081 0.000 2.066 230 R HA 0.026 4.366 4.340 0.000 0.000 0.232 230 R C 2.146 178.397 176.300 -0.082 0.000 1.131 230 R CA 0.646 56.674 56.100 -0.120 0.000 0.955 230 R CB -0.409 29.763 30.300 -0.213 0.000 0.851 230 R HN 0.176 nan 8.270 nan 0.000 0.432 231 L N 1.180 122.348 121.223 -0.092 0.000 2.189 231 L HA -0.207 4.133 4.340 0.000 0.000 0.214 231 L C 2.365 179.243 176.870 0.014 0.000 1.097 231 L CA 1.415 56.236 54.840 -0.031 0.000 0.764 231 L CB -0.365 41.700 42.059 0.009 0.000 0.900 231 L HN 0.268 nan 8.230 nan 0.000 0.436 232 R N -0.704 119.800 120.500 0.006 0.000 2.310 232 R HA 0.107 4.448 4.340 0.000 0.000 0.202 232 R C 0.265 176.576 176.300 0.019 0.000 0.933 232 R CA -0.161 55.949 56.100 0.016 0.000 1.054 232 R CB -0.440 29.863 30.300 0.006 0.000 0.985 232 R HN 0.028 nan 8.270 nan 0.000 0.489 233 V N 3.032 122.957 119.914 0.018 0.000 2.521 233 V HA -0.004 4.116 4.120 0.000 0.000 0.286 233 V C 0.350 176.514 176.094 0.117 0.000 1.034 233 V CA 0.160 62.476 62.300 0.027 0.000 1.045 233 V CB 1.166 32.975 31.823 -0.024 0.000 0.974 233 V HN 0.311 nan 8.190 nan 0.000 0.480 234 T N 9.078 123.699 114.554 0.113 0.000 2.905 234 T HA 0.074 4.424 4.350 0.000 0.000 0.299 234 T C -2.125 172.758 174.700 0.305 0.000 1.024 234 T CA -0.242 61.954 62.100 0.160 0.000 1.151 234 T CB 0.309 69.255 68.868 0.130 0.000 0.987 234 T HN 0.531 nan 8.240 nan 0.000 0.535 235 P HA 0.030 nan 4.420 nan 0.000 0.272 235 P C -0.436 176.980 177.300 0.195 0.000 1.230 235 P CA -0.649 62.616 63.100 0.276 0.000 0.788 235 P CB 0.484 32.301 31.700 0.195 0.000 0.949 236 W N 3.935 125.125 121.300 -0.184 0.000 2.481 236 W HA 0.208 4.868 4.660 0.000 0.000 0.320 236 W C -2.434 174.050 176.519 -0.057 0.000 1.209 236 W CA -2.043 55.133 57.345 -0.280 0.000 1.400 236 W CB -0.031 29.149 29.460 -0.466 0.000 1.361 236 W HN 0.370 nan 8.180 nan 0.000 0.456 237 P HA -0.067 nan 4.420 nan 0.000 0.262 237 P C 0.141 177.308 177.300 -0.220 0.000 1.182 237 P CA 0.652 63.624 63.100 -0.214 0.000 0.761 237 P CB 0.535 32.089 31.700 -0.243 0.000 0.795 238 I N -0.467 120.058 120.570 -0.075 0.000 3.210 238 I HA 0.689 4.859 4.170 0.000 0.000 0.316 238 I C 0.005 176.095 176.117 -0.045 0.000 1.067 238 I CA -1.702 59.580 61.300 -0.031 0.000 1.047 238 I CB 0.487 38.502 38.000 0.025 0.000 1.352 238 I HN 0.417 nan 8.210 nan 0.000 0.565 239 A N 1.656 124.463 122.820 -0.022 0.000 1.977 239 A HA -0.081 4.239 4.320 0.000 0.000 0.256 239 A C -1.678 175.879 177.584 -0.045 0.000 1.365 239 A CA -0.204 51.819 52.037 -0.024 0.000 0.721 239 A CB -2.370 16.619 19.000 -0.018 0.000 1.192 239 A HN 0.822 nan 8.150 nan 0.000 0.289 240 P HA 0.037 nan 4.420 nan 0.000 0.218 240 P C 0.586 177.853 177.300 -0.055 0.000 1.073 240 P CA 1.601 64.665 63.100 -0.059 0.000 0.944 240 P CB 0.069 31.749 31.700 -0.033 0.000 0.572 241 D N -4.185 116.192 120.400 -0.039 0.000 2.859 241 D HA -0.065 4.575 4.640 0.000 0.000 0.220 241 D C -1.828 174.449 176.300 -0.038 0.000 1.022 241 D CA 0.142 54.121 54.000 -0.034 0.000 0.818 241 D CB -2.100 38.679 40.800 -0.035 0.000 1.001 241 D HN 0.031 nan 8.370 nan 0.000 0.433 242 P HA -0.227 nan 4.420 nan 0.000 0.224 242 P C 0.991 178.272 177.300 -0.032 0.000 1.154 242 P CA 1.456 64.538 63.100 -0.031 0.000 0.868 242 P CB 0.170 31.859 31.700 -0.018 0.000 0.782 243 Q N -1.578 118.204 119.800 -0.029 0.000 2.201 243 Q HA 0.187 4.527 4.340 0.000 0.000 0.217 243 Q C -0.023 175.958 176.000 -0.032 0.000 0.860 243 Q CA -0.024 55.761 55.803 -0.029 0.000 0.984 243 Q CB -0.418 28.307 28.738 -0.023 0.000 1.095 243 Q HN -0.030 nan 8.270 nan 0.000 0.477 244 S N 0.329 116.006 115.700 -0.038 0.000 2.400 244 S HA 0.167 4.637 4.470 0.000 0.000 0.295 244 S C 0.997 175.573 174.600 -0.041 0.000 1.113 244 S CA -0.463 57.714 58.200 -0.039 0.000 1.064 244 S CB 0.265 63.438 63.200 -0.044 0.000 0.990 244 S HN 0.256 nan 8.310 nan 0.000 0.502 245 R N 3.593 124.072 120.500 -0.035 0.000 2.200 245 R HA -0.126 4.214 4.340 0.000 0.000 0.234 245 R C 1.368 177.649 176.300 -0.031 0.000 1.127 245 R CA 1.589 57.667 56.100 -0.035 0.000 0.989 245 R CB -0.226 30.055 30.300 -0.030 0.000 0.869 245 R HN 0.747 nan 8.270 nan 0.000 0.459 246 E N 0.557 120.740 120.200 -0.029 0.000 2.021 246 E HA -0.024 4.326 4.350 0.000 0.000 0.189 246 E C 2.155 178.733 176.600 -0.035 0.000 0.980 246 E CA 0.883 57.269 56.400 -0.022 0.000 0.803 246 E CB -0.201 29.486 29.700 -0.021 0.000 0.766 246 E HN 0.260 nan 8.360 nan 0.000 0.449 247 A N 1.962 124.747 122.820 -0.059 0.000 1.883 247 A HA -0.210 4.110 4.320 0.000 0.000 0.217 247 A C 2.125 179.640 177.584 -0.114 0.000 1.186 247 A CA 1.331 53.307 52.037 -0.101 0.000 0.624 247 A CB -0.427 18.504 19.000 -0.114 0.000 0.822 247 A HN 0.009 nan 8.150 nan 0.000 0.444 248 R N -0.664 119.786 120.500 -0.084 0.000 2.096 248 R HA -0.196 4.144 4.340 0.000 0.000 0.240 248 R C 2.324 178.613 176.300 -0.019 0.000 1.139 248 R CA 1.974 58.033 56.100 -0.069 0.000 0.952 248 R CB -0.879 29.385 30.300 -0.059 0.000 0.854 248 R HN 0.728 nan 8.270 nan 0.000 0.436 249 Q N 0.976 120.777 119.800 0.001 0.000 2.124 249 Q HA -0.135 4.206 4.340 0.000 0.000 0.202 249 Q C 1.934 178.020 176.000 0.144 0.000 0.977 249 Q CA 1.698 57.547 55.803 0.077 0.000 0.850 249 Q CB -0.092 28.676 28.738 0.049 0.000 0.901 249 Q HN 0.406 nan 8.270 nan 0.000 0.429 250 Q N -0.612 119.221 119.800 0.055 0.000 2.083 250 Q HA -0.052 4.288 4.340 0.000 0.000 0.198 250 Q C 2.102 178.160 176.000 0.096 0.000 0.969 250 Q CA 1.104 56.945 55.803 0.063 0.000 0.838 250 Q CB 0.011 28.744 28.738 -0.008 0.000 0.900 250 Q HN 0.361 nan 8.270 nan 0.000 0.436 251 R N -0.430 120.039 120.500 -0.051 0.000 2.170 251 R HA -0.173 4.167 4.340 0.000 0.000 0.242 251 R C 1.931 178.441 176.300 0.350 0.000 1.145 251 R CA 1.331 57.383 56.100 -0.080 0.000 0.984 251 R CB -0.275 29.767 30.300 -0.431 0.000 0.869 251 R HN 0.273 nan 8.270 nan 0.000 0.455 252 F N 0.783 120.802 119.950 0.115 0.000 2.187 252 F HA -0.007 4.520 4.527 0.000 0.000 0.295 252 F C 2.335 178.248 175.800 0.190 0.000 1.091 252 F CA 1.036 59.122 58.000 0.144 0.000 1.308 252 F CB -0.082 38.959 39.000 0.068 0.000 1.030 252 F HN -0.038 nan 8.300 nan 0.000 0.487 253 A N -0.532 122.357 122.820 0.115 0.000 1.972 253 A HA -0.267 4.053 4.320 0.000 0.000 0.219 253 A C 1.887 179.480 177.584 0.015 0.000 1.169 253 A CA 1.992 54.018 52.037 -0.018 0.000 0.635 253 A CB -1.349 17.701 19.000 0.083 0.000 0.810 253 A HN 0.680 nan 8.150 nan 0.000 0.446 254 H N -1.600 117.533 119.070 0.105 0.000 2.321 254 H HA -0.119 4.437 4.556 0.000 0.000 0.300 254 H C 1.688 177.039 175.328 0.038 0.000 1.087 254 H CA 2.236 58.376 56.048 0.153 0.000 1.319 254 H CB -0.411 29.605 29.762 0.423 0.000 1.379 254 H HN 0.460 nan 8.280 nan 0.000 0.501 255 F N 0.343 120.206 119.950 -0.146 0.000 2.102 255 F HA -0.211 4.316 4.527 0.000 0.000 0.298 255 F C 2.874 178.449 175.800 -0.376 0.000 1.105 255 F CA 1.801 59.606 58.000 -0.325 0.000 1.239 255 F CB -0.425 38.479 39.000 -0.159 0.000 0.991 255 F HN 0.404 nan 8.300 nan 0.000 0.474 256 T N -2.517 111.876 114.554 -0.269 0.000 2.929 256 T HA -0.179 4.171 4.350 0.000 0.000 0.271 256 T C 1.503 176.044 174.700 -0.265 0.000 1.085 256 T CA 1.624 63.544 62.100 -0.301 0.000 1.125 256 T CB -0.424 68.156 68.868 -0.479 0.000 0.874 256 T HN 0.376 nan 8.240 nan 0.000 0.494 257 E N 0.793 120.822 120.200 -0.285 0.000 2.086 257 E HA 0.157 4.507 4.350 0.000 0.000 0.190 257 E C 2.267 178.665 176.600 -0.336 0.000 0.975 257 E CA 0.569 56.815 56.400 -0.258 0.000 0.813 257 E CB -0.191 29.390 29.700 -0.198 0.000 0.768 257 E HN 0.420 nan 8.360 nan 0.000 0.457 258 L N 0.887 121.807 121.223 -0.504 0.000 2.079 258 L HA -0.205 4.135 4.340 0.000 0.000 0.210 258 L C 2.598 179.164 176.870 -0.505 0.000 1.081 258 L CA 1.031 55.511 54.840 -0.599 0.000 0.752 258 L CB -0.577 40.902 42.059 -0.968 0.000 0.896 258 L HN 0.169 nan 8.230 nan 0.000 0.433 259 A N 0.429 122.981 122.820 -0.447 0.000 1.902 259 A HA -0.175 4.145 4.320 0.000 0.000 0.217 259 A C 2.157 179.581 177.584 -0.266 0.000 1.181 259 A CA 1.521 53.377 52.037 -0.302 0.000 0.623 259 A CB -0.591 18.324 19.000 -0.141 0.000 0.818 259 A HN 0.375 nan 8.150 nan 0.000 0.443 260 I N -0.509 119.912 120.570 -0.249 0.000 2.493 260 I HA -0.160 4.011 4.170 0.000 0.000 0.254 260 I C 2.144 178.145 176.117 -0.193 0.000 1.160 260 I CA 0.646 61.817 61.300 -0.215 0.000 1.445 260 I CB -0.118 37.776 38.000 -0.178 0.000 1.086 260 I HN 0.133 nan 8.210 nan 0.000 0.433 261 V N -0.512 119.277 119.914 -0.207 0.000 2.453 261 V HA -0.237 3.883 4.120 0.000 0.000 0.247 261 V C 2.533 178.524 176.094 -0.171 0.000 1.048 261 V CA 1.915 64.110 62.300 -0.174 0.000 1.049 261 V CB -0.332 31.380 31.823 -0.185 0.000 0.672 261 V HN 0.392 nan 8.190 nan 0.000 0.457 262 S N -0.298 115.275 115.700 -0.212 0.000 2.368 262 S HA -0.158 4.312 4.470 0.000 0.000 0.225 262 S C 1.996 176.495 174.600 -0.168 0.000 1.030 262 S CA 1.626 59.709 58.200 -0.194 0.000 0.999 262 S CB -0.123 62.942 63.200 -0.226 0.000 0.844 262 S HN 0.356 nan 8.310 nan 0.000 0.459 263 V N 1.682 121.483 119.914 -0.188 0.000 2.343 263 V HA -0.167 3.953 4.120 0.000 0.000 0.247 263 V C 2.614 178.625 176.094 -0.138 0.000 1.051 263 V CA 2.178 64.369 62.300 -0.182 0.000 1.036 263 V CB -0.853 30.833 31.823 -0.227 0.000 0.654 263 V HN 0.493 nan 8.190 nan 0.000 0.451 264 Q N 0.564 120.289 119.800 -0.126 0.000 2.135 264 Q HA -0.233 4.107 4.340 0.000 0.000 0.204 264 Q C 2.019 177.976 176.000 -0.073 0.000 0.981 264 Q CA 2.091 57.839 55.803 -0.092 0.000 0.856 264 Q CB -0.302 28.387 28.738 -0.082 0.000 0.902 264 Q HN 0.715 nan 8.270 nan 0.000 0.425 265 E N -0.473 119.679 120.200 -0.080 0.000 2.107 265 E HA -0.089 4.261 4.350 0.000 0.000 0.191 265 E C 1.989 178.564 176.600 -0.041 0.000 0.982 265 E CA 1.069 57.436 56.400 -0.056 0.000 0.809 265 E CB -0.084 29.569 29.700 -0.079 0.000 0.756 265 E HN 0.429 nan 8.360 nan 0.000 0.459 266 I N 0.625 121.146 120.570 -0.082 0.000 2.226 266 I HA -0.258 3.912 4.170 0.000 0.000 0.245 266 I C 2.253 178.320 176.117 -0.084 0.000 1.100 266 I CA 0.850 62.102 61.300 -0.079 0.000 1.374 266 I CB -0.127 37.805 38.000 -0.114 0.000 1.057 266 I HN 0.008 nan 8.210 nan 0.000 0.413 267 V N 0.449 120.301 119.914 -0.103 0.000 2.358 267 V HA -0.266 3.854 4.120 0.000 0.000 0.246 267 V C 2.068 178.091 176.094 -0.119 0.000 1.047 267 V CA 1.808 64.032 62.300 -0.128 0.000 1.035 267 V CB -0.671 31.101 31.823 -0.085 0.000 0.658 267 V HN 0.372 nan 8.190 nan 0.000 0.452 268 D N -0.257 120.107 120.400 -0.059 0.000 2.092 268 D HA -0.195 4.445 4.640 0.000 0.000 0.193 268 D C 1.906 178.179 176.300 -0.046 0.000 0.994 268 D CA 1.436 55.413 54.000 -0.037 0.000 0.828 268 D CB -0.364 40.436 40.800 0.000 0.000 0.963 268 D HN 0.394 nan 8.370 nan 0.000 0.450 269 F N 1.567 121.420 119.950 -0.162 0.000 2.065 269 F HA -0.234 4.293 4.527 0.000 0.000 0.298 269 F C 2.260 177.898 175.800 -0.270 0.000 1.112 269 F CA 1.817 59.712 58.000 -0.175 0.000 1.212 269 F CB -0.480 38.419 39.000 -0.167 0.000 0.975 269 F HN -0.048 nan 8.300 nan 0.000 0.476 270 A N -0.036 122.556 122.820 -0.380 0.000 1.908 270 A HA -0.249 4.071 4.320 0.000 0.000 0.218 270 A C 2.212 179.311 177.584 -0.809 0.000 1.181 270 A CA 1.955 53.465 52.037 -0.878 0.000 0.627 270 A CB -0.785 17.371 19.000 -1.407 0.000 0.818 270 A HN 0.467 nan 8.150 nan 0.000 0.445 271 K N -0.689 119.431 120.400 -0.467 0.000 2.281 271 K HA -0.142 4.178 4.320 0.000 0.000 0.203 271 K C 1.783 178.322 176.600 -0.102 0.000 1.046 271 K CA 1.407 57.605 56.287 -0.149 0.000 0.938 271 K CB -0.083 32.377 32.500 -0.067 0.000 0.737 271 K HN 0.578 nan 8.250 nan 0.000 0.458 272 Q N 0.095 119.764 119.800 -0.218 0.000 2.319 272 Q HA 0.143 4.483 4.340 0.000 0.000 0.202 272 Q C -0.439 175.447 176.000 -0.190 0.000 0.896 272 Q CA -0.090 55.603 55.803 -0.184 0.000 0.942 272 Q CB 0.490 29.101 28.738 -0.212 0.000 1.083 272 Q HN 0.244 nan 8.270 nan 0.000 0.510 273 L N 3.886 124.997 121.223 -0.188 0.000 2.283 273 L HA 0.251 4.591 4.340 0.000 0.000 0.287 273 L C -1.995 175.027 176.870 0.252 0.000 1.073 273 L CA -1.900 52.948 54.840 0.013 0.000 0.822 273 L CB 0.461 42.521 42.059 0.002 0.000 1.186 273 L HN -0.085 nan 8.230 nan 0.000 0.436 274 P HA -0.093 nan 4.420 nan 0.000 0.259 274 P C 0.845 178.279 177.300 0.223 0.000 1.163 274 P CA 1.170 64.375 63.100 0.174 0.000 0.760 274 P CB 0.839 32.602 31.700 0.105 0.000 0.762 275 G N 3.047 111.958 108.800 0.185 0.000 2.308 275 G HA2 -0.367 3.593 3.960 0.000 0.000 0.221 275 G HA3 -0.367 3.593 3.960 0.000 0.000 0.221 275 G C 0.697 175.750 174.900 0.256 0.000 1.032 275 G CA 0.211 45.405 45.100 0.156 0.000 0.623 275 G HN 0.463 nan 8.290 nan 0.000 0.506 276 F N 1.718 121.843 119.950 0.291 0.000 2.043 276 F HA 0.069 4.596 4.527 0.000 0.000 0.297 276 F C 2.588 178.461 175.800 0.121 0.000 1.121 276 F CA 2.551 60.704 58.000 0.255 0.000 1.199 276 F CB -0.325 38.757 39.000 0.137 0.000 0.968 276 F HN 0.183 nan 8.300 nan 0.000 0.478 277 L N -0.236 121.146 121.223 0.266 0.000 2.549 277 L HA -0.161 4.179 4.340 0.000 0.000 0.229 277 L C 1.688 178.579 176.870 0.034 0.000 1.158 277 L CA 0.515 55.431 54.840 0.127 0.000 0.842 277 L CB -0.594 41.555 42.059 0.149 0.000 0.952 277 L HN 0.234 nan 8.230 nan 0.000 0.452 278 Q N -0.428 119.392 119.800 0.033 0.000 2.425 278 Q HA 0.177 4.517 4.340 0.000 0.000 0.204 278 Q C 0.300 176.284 176.000 -0.027 0.000 0.933 278 Q CA 0.405 56.214 55.803 0.009 0.000 0.939 278 Q CB 0.167 28.919 28.738 0.023 0.000 1.044 278 Q HN 0.412 nan 8.270 nan 0.000 0.513 279 L N 0.565 121.742 121.223 -0.076 0.000 2.439 279 L HA 0.237 4.577 4.340 0.000 0.000 0.261 279 L C 0.658 177.458 176.870 -0.115 0.000 1.153 279 L CA -0.700 54.071 54.840 -0.114 0.000 0.808 279 L CB 0.859 42.791 42.059 -0.212 0.000 1.126 279 L HN 0.091 nan 8.230 nan 0.000 0.460 280 S N 1.002 116.650 115.700 -0.087 0.000 2.580 280 S HA 0.046 4.516 4.470 0.000 0.000 0.266 280 S C 0.966 175.512 174.600 -0.089 0.000 1.354 280 S CA -0.336 57.824 58.200 -0.067 0.000 1.008 280 S CB 0.925 64.098 63.200 -0.045 0.000 0.898 280 S HN 0.583 nan 8.310 nan 0.000 0.555 281 R N 0.954 121.420 120.500 -0.056 0.000 2.075 281 R HA 0.015 4.355 4.340 0.000 0.000 0.232 281 R C 2.390 178.662 176.300 -0.046 0.000 1.126 281 R CA 1.666 57.737 56.100 -0.047 0.000 0.963 281 R CB -0.687 29.602 30.300 -0.019 0.000 0.858 281 R HN 0.808 nan 8.270 nan 0.000 0.435 282 E N 0.618 120.797 120.200 -0.036 0.000 2.065 282 E HA -0.228 4.122 4.350 0.000 0.000 0.201 282 E C 1.376 177.956 176.600 -0.035 0.000 1.016 282 E CA 1.664 58.049 56.400 -0.025 0.000 0.818 282 E CB -0.304 29.385 29.700 -0.019 0.000 0.749 282 E HN 0.377 nan 8.360 nan 0.000 0.453 283 D N 0.455 120.819 120.400 -0.059 0.000 2.224 283 D HA -0.088 4.552 4.640 0.000 0.000 0.205 283 D C 2.038 178.261 176.300 -0.128 0.000 0.965 283 D CA 0.711 54.667 54.000 -0.073 0.000 0.852 283 D CB -0.173 40.582 40.800 -0.076 0.000 0.947 283 D HN 0.279 nan 8.370 nan 0.000 0.494 284 Q N -0.133 119.546 119.800 -0.201 0.000 2.123 284 Q HA 0.018 4.359 4.340 0.000 0.000 0.199 284 Q C 2.262 178.279 176.000 0.029 0.000 0.966 284 Q CA 0.588 56.220 55.803 -0.284 0.000 0.845 284 Q CB 0.201 28.748 28.738 -0.319 0.000 0.907 284 Q HN 0.326 nan 8.270 nan 0.000 0.439 285 I N 0.523 121.100 120.570 0.012 0.000 2.252 285 I HA -0.246 3.924 4.170 0.000 0.000 0.245 285 I C 2.365 178.502 176.117 0.032 0.000 1.102 285 I CA 0.799 62.119 61.300 0.033 0.000 1.385 285 I CB -0.335 37.672 38.000 0.012 0.000 1.064 285 I HN 0.176 nan 8.210 nan 0.000 0.414 286 A N 1.116 123.948 122.820 0.020 0.000 1.877 286 A HA -0.176 4.144 4.320 0.000 0.000 0.216 286 A C 2.270 179.881 177.584 0.046 0.000 1.186 286 A CA 1.456 53.511 52.037 0.028 0.000 0.620 286 A CB -0.885 18.127 19.000 0.020 0.000 0.822 286 A HN 0.381 nan 8.150 nan 0.000 0.443 287 L N -0.938 120.318 121.223 0.056 0.000 2.083 287 L HA -0.151 4.189 4.340 0.000 0.000 0.209 287 L C 2.522 179.443 176.870 0.084 0.000 1.083 287 L CA 0.925 55.815 54.840 0.084 0.000 0.752 287 L CB -0.469 41.665 42.059 0.125 0.000 0.899 287 L HN 0.360 nan 8.230 nan 0.000 0.433 288 L N -0.676 120.608 121.223 0.102 0.000 2.095 288 L HA -0.130 4.210 4.340 0.000 0.000 0.204 288 L C 2.586 179.459 176.870 0.005 0.000 1.080 288 L CA 0.935 55.804 54.840 0.048 0.000 0.759 288 L CB -0.320 41.776 42.059 0.061 0.000 0.914 288 L HN 0.133 nan 8.230 nan 0.000 0.439 289 K N -0.443 119.965 120.400 0.014 0.000 2.160 289 K HA -0.154 4.166 4.320 0.000 0.000 0.206 289 K C 1.492 178.127 176.600 0.058 0.000 1.047 289 K CA 1.861 58.152 56.287 0.006 0.000 0.930 289 K CB 0.012 32.527 32.500 0.025 0.000 0.720 289 K HN 0.323 nan 8.250 nan 0.000 0.450 290 T N -1.456 113.138 114.554 0.067 0.000 3.023 290 T HA 0.011 4.361 4.350 0.000 0.000 0.253 290 T C 1.405 176.149 174.700 0.073 0.000 1.038 290 T CA 0.405 62.560 62.100 0.091 0.000 0.962 290 T CB 0.559 69.473 68.868 0.077 0.000 1.018 290 T HN 0.184 nan 8.240 nan 0.000 0.521 291 S N 0.867 116.594 115.700 0.045 0.000 2.511 291 S HA 0.437 4.908 4.470 0.000 0.000 0.214 291 S C 2.263 176.871 174.600 0.015 0.000 0.997 291 S CA 0.278 58.492 58.200 0.024 0.000 0.908 291 S CB -0.154 63.046 63.200 0.000 0.000 0.803 291 S HN 0.380 nan 8.310 nan 0.000 0.504 292 A N 3.254 126.085 122.820 0.019 0.000 1.859 292 A HA -0.048 4.272 4.320 0.000 0.000 0.217 292 A C 2.143 179.762 177.584 0.059 0.000 1.198 292 A CA 1.687 53.720 52.037 -0.006 0.000 0.629 292 A CB -1.006 17.945 19.000 -0.082 0.000 0.830 292 A HN 0.486 nan 8.150 nan 0.000 0.446 293 I N 0.542 121.211 120.570 0.166 0.000 2.264 293 I HA -0.212 3.958 4.170 0.000 0.000 0.248 293 I C 2.185 178.312 176.117 0.016 0.000 1.111 293 I CA 1.879 63.242 61.300 0.105 0.000 1.382 293 I CB -1.136 36.829 38.000 -0.058 0.000 1.060 293 I HN 0.499 nan 8.210 nan 0.000 0.418 294 E N -0.383 119.822 120.200 0.009 0.000 2.150 294 E HA -0.139 4.211 4.350 0.000 0.000 0.193 294 E C 2.216 178.819 176.600 0.004 0.000 0.985 294 E CA 1.034 57.425 56.400 -0.014 0.000 0.814 294 E CB 0.028 29.725 29.700 -0.005 0.000 0.752 294 E HN 0.340 nan 8.360 nan 0.000 0.466 295 V N 1.363 121.276 119.914 -0.002 0.000 2.453 295 V HA -0.244 3.876 4.120 0.000 0.000 0.247 295 V C 2.251 178.335 176.094 -0.016 0.000 1.048 295 V CA 1.497 63.784 62.300 -0.021 0.000 1.049 295 V CB -0.417 31.365 31.823 -0.069 0.000 0.672 295 V HN 0.287 nan 8.190 nan 0.000 0.457 296 M N -0.573 119.023 119.600 -0.006 0.000 2.086 296 M HA -0.150 4.330 4.480 0.000 0.000 0.261 296 M C 2.252 178.586 176.300 0.057 0.000 1.067 296 M CA 1.937 57.241 55.300 0.007 0.000 1.116 296 M CB -0.590 32.029 32.600 0.031 0.000 1.348 296 M HN 0.242 nan 8.290 nan 0.000 0.407 297 L N 0.190 121.443 121.223 0.050 0.000 2.042 297 L HA -0.222 4.118 4.340 0.000 0.000 0.210 297 L C 2.438 179.420 176.870 0.186 0.000 1.076 297 L CA 1.206 56.074 54.840 0.046 0.000 0.749 297 L CB -0.576 41.396 42.059 -0.144 0.000 0.893 297 L HN 0.324 nan 8.230 nan 0.000 0.432 298 L N -0.903 120.433 121.223 0.190 0.000 2.056 298 L HA -0.178 4.163 4.340 0.000 0.000 0.207 298 L C 2.768 179.708 176.870 0.118 0.000 1.078 298 L CA 0.976 56.007 54.840 0.317 0.000 0.749 298 L CB -0.447 41.786 42.059 0.291 0.000 0.901 298 L HN 0.254 nan 8.230 nan 0.000 0.433 299 E N -0.306 119.893 120.200 -0.001 0.000 2.077 299 E HA -0.173 4.177 4.350 0.000 0.000 0.193 299 E C 2.163 178.744 176.600 -0.032 0.000 0.989 299 E CA 1.739 58.073 56.400 -0.109 0.000 0.800 299 E CB -0.408 29.244 29.700 -0.081 0.000 0.746 299 E HN 0.429 nan 8.360 nan 0.000 0.452 300 T N 1.238 115.849 114.554 0.096 0.000 2.759 300 T HA -0.150 4.200 4.350 0.000 0.000 0.269 300 T C 2.095 176.800 174.700 0.009 0.000 1.042 300 T CA 1.751 63.930 62.100 0.132 0.000 1.140 300 T CB -0.244 68.743 68.868 0.198 0.000 0.864 300 T HN 0.295 nan 8.240 nan 0.000 0.455 301 S N 1.533 117.270 115.700 0.062 0.000 2.402 301 S HA -0.072 4.398 4.470 0.000 0.000 0.229 301 S C 2.009 176.611 174.600 0.002 0.000 1.021 301 S CA 0.795 59.017 58.200 0.038 0.000 0.974 301 S CB -0.367 62.909 63.200 0.127 0.000 0.800 301 S HN 0.429 nan 8.310 nan 0.000 0.484 302 R N 1.445 121.831 120.500 -0.190 0.000 2.189 302 R HA 0.134 4.474 4.340 0.000 0.000 0.223 302 R C 1.523 177.734 176.300 -0.149 0.000 1.092 302 R CA 0.780 56.667 56.100 -0.355 0.000 0.989 302 R CB -0.006 29.787 30.300 -0.846 0.000 0.876 302 R HN 0.372 nan 8.270 nan 0.000 0.457 303 R N -0.563 119.873 120.500 -0.107 0.000 2.586 303 R HA 0.052 4.392 4.340 0.000 0.000 0.306 303 R C -0.893 175.358 176.300 -0.083 0.000 1.079 303 R CA -0.322 55.719 56.100 -0.099 0.000 1.083 303 R CB 0.348 30.568 30.300 -0.135 0.000 1.306 303 R HN 0.155 nan 8.270 nan 0.000 0.567 304 Y N 1.415 121.619 120.300 -0.160 0.000 2.335 304 Y HA 0.142 4.692 4.550 0.000 0.000 0.331 304 Y C -0.255 175.587 175.900 -0.097 0.000 1.094 304 Y CA -0.390 57.614 58.100 -0.160 0.000 1.253 304 Y CB 0.662 39.032 38.460 -0.150 0.000 1.203 304 Y HN -0.008 nan 8.280 nan 0.000 0.508 305 N N 9.188 127.513 118.700 -0.625 0.000 2.609 305 N HA 0.154 4.894 4.740 0.000 0.000 0.234 305 N C -2.141 172.944 175.510 -0.707 0.000 1.001 305 N CA -1.468 51.298 53.050 -0.474 0.000 0.926 305 N CB 1.502 39.824 38.487 -0.275 0.000 1.130 305 N HN 0.566 nan 8.380 nan 0.000 0.510 306 P HA -0.121 nan 4.420 nan 0.000 0.219 306 P C 1.336 178.524 177.300 -0.185 0.000 1.146 306 P CA 0.925 63.833 63.100 -0.320 0.000 0.808 306 P CB 0.333 32.016 31.700 -0.028 0.000 0.779 307 G N -0.304 108.401 108.800 -0.158 0.000 2.479 307 G HA2 -0.198 3.762 3.960 0.000 0.000 0.220 307 G HA3 -0.198 3.762 3.960 0.000 0.000 0.220 307 G C 1.418 176.263 174.900 -0.091 0.000 1.115 307 G CA 1.061 46.105 45.100 -0.095 0.000 0.757 307 G HN 0.461 nan 8.290 nan 0.000 0.560 308 S N -0.754 114.863 115.700 -0.137 0.000 3.067 308 S HA 0.196 4.666 4.470 0.000 0.000 0.253 308 S C 0.238 174.785 174.600 -0.089 0.000 0.942 308 S CA -0.066 58.081 58.200 -0.089 0.000 1.197 308 S CB -0.125 63.034 63.200 -0.069 0.000 1.143 308 S HN 0.400 nan 8.310 nan 0.000 0.638 309 E N 1.964 122.054 120.200 -0.183 0.000 2.160 309 E HA -0.167 4.183 4.350 0.000 0.000 0.180 309 E C -0.486 176.154 176.600 0.067 0.000 1.452 309 E CA 0.892 57.235 56.400 -0.095 0.000 0.683 309 E CB -1.646 28.134 29.700 0.132 0.000 1.072 309 E HN 0.635 nan 8.360 nan 0.000 0.332 310 S N -0.619 115.001 115.700 -0.132 0.000 2.618 310 S HA 0.781 5.251 4.470 0.000 0.000 0.277 310 S C -0.626 173.899 174.600 -0.125 0.000 1.138 310 S CA -1.112 57.111 58.200 0.039 0.000 0.844 310 S CB 1.865 65.070 63.200 0.009 0.000 1.127 310 S HN 0.109 nan 8.310 nan 0.000 0.474 311 I N 1.287 121.808 120.570 -0.082 0.000 2.404 311 I HA 0.510 4.680 4.170 0.000 0.000 0.293 311 I C 0.213 176.144 176.117 -0.311 0.000 0.992 311 I CA -0.093 61.028 61.300 -0.298 0.000 1.149 311 I CB 1.987 39.670 38.000 -0.528 0.000 1.315 311 I HN 0.867 nan 8.210 nan 0.000 0.446 312 T N 6.814 121.195 114.554 -0.288 0.000 3.029 312 T HA 0.488 4.838 4.350 0.000 0.000 0.346 312 T C -0.152 174.503 174.700 -0.076 0.000 1.211 312 T CA -0.289 61.736 62.100 -0.124 0.000 1.009 312 T CB -0.496 68.345 68.868 -0.044 0.000 1.084 312 T HN 0.113 nan 8.240 nan 0.000 0.536 313 F N 3.418 123.437 119.950 0.116 0.000 2.373 313 F HA 0.511 5.038 4.527 0.000 0.000 0.302 313 F C 1.710 177.577 175.800 0.110 0.000 1.247 313 F CA -1.205 56.795 58.000 0.001 0.000 1.169 313 F CB -0.059 38.817 39.000 -0.207 0.000 1.309 313 F HN 0.417 nan 8.300 nan 0.000 0.537 314 L N -1.264 120.127 121.223 0.280 0.000 4.990 314 L HA -0.512 3.828 4.340 0.000 0.000 0.053 314 L C 1.516 178.508 176.870 0.203 0.000 3.174 314 L CA 2.067 57.058 54.840 0.251 0.000 1.483 314 L CB -1.219 41.156 42.059 0.526 0.000 2.968 314 L HN 0.719 nan 8.230 nan 0.000 0.908 315 K N -1.919 118.635 120.400 0.257 0.000 2.572 315 K HA 0.147 4.467 4.320 0.000 0.000 0.234 315 K C 0.759 177.391 176.600 0.054 0.000 1.374 315 K CA 0.698 57.031 56.287 0.077 0.000 0.771 315 K CB 0.019 32.492 32.500 -0.045 0.000 1.738 315 K HN 0.408 nan 8.250 nan 0.000 0.388 316 D N 0.316 120.660 120.400 -0.094 0.000 2.363 316 D HA 0.208 4.848 4.640 0.000 0.000 0.214 316 D C -0.870 175.446 176.300 0.027 0.000 1.093 316 D CA -0.109 53.847 54.000 -0.073 0.000 0.837 316 D CB 0.324 41.038 40.800 -0.143 0.000 0.948 316 D HN 0.246 nan 8.370 nan 0.000 0.507 317 F N -0.262 119.663 119.950 -0.042 0.000 2.507 317 F HA 0.603 5.130 4.527 0.000 0.000 0.325 317 F C 0.257 175.951 175.800 -0.177 0.000 1.116 317 F CA -1.303 56.617 58.000 -0.135 0.000 0.930 317 F CB 1.238 40.130 39.000 -0.180 0.000 1.146 317 F HN -0.259 nan 8.300 nan 0.000 0.447 318 S N 2.199 117.845 115.700 -0.090 0.000 2.767 318 S HA 0.733 5.203 4.470 0.000 0.000 0.300 318 S C -1.503 172.819 174.600 -0.463 0.000 1.123 318 S CA -0.683 57.432 58.200 -0.141 0.000 0.992 318 S CB 1.693 64.856 63.200 -0.062 0.000 1.138 318 S HN 0.695 nan 8.310 nan 0.000 0.550 319 Y N 0.257 120.518 120.300 -0.066 0.000 2.492 319 Y HA 0.484 5.034 4.550 0.000 0.000 0.346 319 Y C 0.305 176.391 175.900 0.310 0.000 0.997 319 Y CA -0.991 57.156 58.100 0.079 0.000 1.025 319 Y CB 1.922 40.468 38.460 0.143 0.000 1.263 319 Y HN 0.963 nan 8.280 nan 0.000 0.454 320 N N 0.492 119.456 118.700 0.440 0.000 2.531 320 N HA 0.483 5.224 4.740 0.000 0.000 0.290 320 N C 0.223 175.877 175.510 0.239 0.000 1.257 320 N CA -1.008 52.263 53.050 0.368 0.000 0.863 320 N CB 1.690 40.269 38.487 0.153 0.000 1.320 320 N HN 0.560 nan 8.380 nan 0.000 0.538 321 R N -0.155 120.129 120.500 -0.359 0.000 2.119 321 R HA -0.225 4.116 4.340 0.000 0.000 0.246 321 R C 1.563 177.805 176.300 -0.097 0.000 1.146 321 R CA 1.995 57.723 56.100 -0.620 0.000 0.962 321 R CB -0.355 29.500 30.300 -0.741 0.000 0.863 321 R HN 0.678 nan 8.270 nan 0.000 0.442 322 E N 0.925 121.126 120.200 0.001 0.000 2.204 322 E HA -0.162 4.188 4.350 0.000 0.000 0.194 322 E C 1.192 177.911 176.600 0.198 0.000 0.989 322 E CA 1.410 57.858 56.400 0.080 0.000 0.824 322 E CB -0.086 29.654 29.700 0.068 0.000 0.756 322 E HN 0.239 nan 8.360 nan 0.000 0.477 323 D N -0.613 119.968 120.400 0.302 0.000 2.123 323 D HA -0.115 4.525 4.640 0.000 0.000 0.200 323 D C 1.701 178.212 176.300 0.351 0.000 0.976 323 D CA 0.831 55.081 54.000 0.415 0.000 0.831 323 D CB -0.379 40.656 40.800 0.391 0.000 0.974 323 D HN 0.304 nan 8.370 nan 0.000 0.469 324 F N 1.650 121.664 119.950 0.107 0.000 2.307 324 F HA -0.161 4.366 4.527 0.000 0.000 0.301 324 F C 2.471 178.247 175.800 -0.039 0.000 1.076 324 F CA 0.635 58.615 58.000 -0.032 0.000 1.383 324 F CB -0.007 39.074 39.000 0.135 0.000 1.055 324 F HN -0.063 nan 8.300 nan 0.000 0.526 325 A N 0.364 123.307 122.820 0.204 0.000 1.872 325 A HA -0.147 4.173 4.320 0.000 0.000 0.214 325 A C 2.114 179.753 177.584 0.092 0.000 1.187 325 A CA 1.186 53.295 52.037 0.119 0.000 0.614 325 A CB -0.443 18.608 19.000 0.086 0.000 0.826 325 A HN 0.271 nan 8.150 nan 0.000 0.442 326 K N 0.041 120.521 120.400 0.133 0.000 2.280 326 K HA 0.018 4.338 4.320 0.000 0.000 0.202 326 K C 1.863 178.514 176.600 0.085 0.000 1.047 326 K CA 0.892 57.241 56.287 0.104 0.000 0.942 326 K CB -0.223 32.364 32.500 0.145 0.000 0.739 326 K HN 0.430 nan 8.250 nan 0.000 0.457 327 A N 0.377 123.252 122.820 0.092 0.000 2.169 327 A HA 0.173 4.493 4.320 0.000 0.000 0.212 327 A C 1.615 179.239 177.584 0.066 0.000 1.153 327 A CA 1.130 53.169 52.037 0.003 0.000 0.756 327 A CB -0.078 18.525 19.000 -0.661 0.000 0.813 327 A HN 0.420 nan 8.150 nan 0.000 0.471 328 G N -1.686 107.138 108.800 0.041 0.000 2.336 328 G HA2 -0.136 3.824 3.960 0.000 0.000 0.194 328 G HA3 -0.136 3.824 3.960 0.000 0.000 0.194 328 G C 0.160 175.108 174.900 0.080 0.000 0.999 328 G CA -0.099 45.033 45.100 0.053 0.000 0.669 328 G HN 0.312 nan 8.290 nan 0.000 0.482 329 L N 1.096 122.390 121.223 0.118 0.000 2.461 329 L HA 0.458 4.798 4.340 0.000 0.000 0.272 329 L C 0.897 177.871 176.870 0.172 0.000 1.197 329 L CA -0.189 54.779 54.840 0.213 0.000 0.836 329 L CB 0.743 43.020 42.059 0.363 0.000 1.105 329 L HN 0.173 nan 8.230 nan 0.000 0.477 330 Q N 0.610 120.519 119.800 0.181 0.000 2.230 330 Q HA 0.167 4.507 4.340 0.000 0.000 0.248 330 Q C 0.802 176.885 176.000 0.138 0.000 0.915 330 Q CA -0.232 55.646 55.803 0.125 0.000 0.900 330 Q CB 1.878 30.669 28.738 0.089 0.000 1.229 330 Q HN 0.418 nan 8.270 nan 0.000 0.439 331 V N 2.164 122.124 119.914 0.076 0.000 2.380 331 V HA -0.293 3.828 4.120 0.000 0.000 0.251 331 V C 1.303 177.436 176.094 0.065 0.000 1.063 331 V CA 1.977 64.302 62.300 0.042 0.000 1.055 331 V CB -0.412 31.419 31.823 0.014 0.000 0.657 331 V HN 0.747 nan 8.190 nan 0.000 0.455 332 E N -0.529 119.725 120.200 0.090 0.000 2.171 332 E HA -0.217 4.133 4.350 0.000 0.000 0.197 332 E C 1.764 178.479 176.600 0.192 0.000 0.997 332 E CA 1.408 57.871 56.400 0.105 0.000 0.810 332 E CB -0.350 29.400 29.700 0.084 0.000 0.738 332 E HN 0.677 nan 8.360 nan 0.000 0.467 333 F N -0.254 119.717 119.950 0.036 0.000 2.437 333 F HA 0.238 4.765 4.527 0.000 0.000 0.288 333 F C 1.676 177.534 175.800 0.096 0.000 1.085 333 F CA 0.026 58.064 58.000 0.063 0.000 1.430 333 F CB -0.089 38.956 39.000 0.075 0.000 1.120 333 F HN -0.096 nan 8.300 nan 0.000 0.556 334 I N 0.688 121.275 120.570 0.028 0.000 2.076 334 I HA -0.387 3.783 4.170 0.000 0.000 0.237 334 I C 2.154 178.197 176.117 -0.124 0.000 1.059 334 I CA 1.589 62.818 61.300 -0.118 0.000 1.317 334 I CB -0.806 37.132 38.000 -0.102 0.000 1.037 334 I HN 0.146 nan 8.210 nan 0.000 0.398 335 N N 0.829 119.473 118.700 -0.093 0.000 2.036 335 N HA -0.171 4.569 4.740 0.000 0.000 0.195 335 N C -0.592 174.932 175.510 0.023 0.000 1.037 335 N CA 1.822 54.838 53.050 -0.057 0.000 0.855 335 N CB -1.893 36.574 38.487 -0.034 0.000 1.033 335 N HN 0.269 nan 8.380 nan 0.000 0.423 336 P HA -0.094 nan 4.420 nan 0.000 0.215 336 P C 1.720 179.050 177.300 0.049 0.000 1.157 336 P CA 0.961 64.093 63.100 0.054 0.000 0.874 336 P CB -0.041 31.712 31.700 0.087 0.000 0.790 337 I N -2.278 118.252 120.570 -0.067 0.000 2.118 337 I HA -0.281 3.889 4.170 0.000 0.000 0.241 337 I C 2.090 178.215 176.117 0.013 0.000 1.070 337 I CA 1.645 62.887 61.300 -0.097 0.000 1.327 337 I CB -0.718 37.099 38.000 -0.304 0.000 1.034 337 I HN -0.139 nan 8.210 nan 0.000 0.405 338 F N 0.543 120.380 119.950 -0.188 0.000 2.234 338 F HA -0.150 4.378 4.527 0.000 0.000 0.299 338 F C 2.588 178.290 175.800 -0.163 0.000 1.087 338 F CA 1.091 58.996 58.000 -0.159 0.000 1.340 338 F CB -0.578 38.347 39.000 -0.125 0.000 1.031 338 F HN 0.078 nan 8.300 nan 0.000 0.500 339 E N 0.117 120.367 120.200 0.084 0.000 2.047 339 E HA -0.232 4.118 4.350 0.000 0.000 0.191 339 E C 2.249 178.821 176.600 -0.047 0.000 0.987 339 E CA 1.023 57.431 56.400 0.013 0.000 0.799 339 E CB -0.643 29.083 29.700 0.044 0.000 0.752 339 E HN 0.376 nan 8.360 nan 0.000 0.449 340 F N 1.332 121.211 119.950 -0.119 0.000 2.095 340 F HA -0.199 4.328 4.527 0.000 0.000 0.298 340 F C 2.512 178.180 175.800 -0.219 0.000 1.104 340 F CA 1.826 59.750 58.000 -0.127 0.000 1.232 340 F CB -0.416 38.532 39.000 -0.086 0.000 0.987 340 F HN -0.062 nan 8.300 nan 0.000 0.475 341 S N 0.346 115.877 115.700 -0.280 0.000 2.368 341 S HA -0.188 4.282 4.470 0.000 0.000 0.225 341 S C 2.157 176.167 174.600 -0.984 0.000 1.030 341 S CA 1.144 58.988 58.200 -0.593 0.000 0.999 341 S CB -0.423 62.397 63.200 -0.634 0.000 0.844 341 S HN 0.372 nan 8.310 nan 0.000 0.459 342 R N 0.846 120.755 120.500 -0.986 0.000 2.120 342 R HA -0.047 4.293 4.340 0.000 0.000 0.234 342 R C 2.272 178.344 176.300 -0.381 0.000 1.123 342 R CA 1.105 56.747 56.100 -0.763 0.000 0.975 342 R CB -0.364 29.765 30.300 -0.285 0.000 0.866 342 R HN 0.397 nan 8.270 nan 0.000 0.446 343 A N 1.174 123.772 122.820 -0.371 0.000 1.825 343 A HA -0.168 4.153 4.320 0.000 0.000 0.214 343 A C 2.168 179.558 177.584 -0.324 0.000 1.206 343 A CA 1.297 53.155 52.037 -0.299 0.000 0.609 343 A CB -0.512 18.302 19.000 -0.310 0.000 0.851 343 A HN 0.209 nan 8.150 nan 0.000 0.445 344 M N -0.296 119.013 119.600 -0.484 0.000 2.143 344 M HA -0.214 4.266 4.480 0.000 0.000 0.258 344 M C 1.947 178.136 176.300 -0.185 0.000 1.071 344 M CA 2.003 57.078 55.300 -0.375 0.000 1.088 344 M CB -1.539 30.801 32.600 -0.433 0.000 1.360 344 M HN 0.639 nan 8.290 nan 0.000 0.404 345 N N 0.622 119.224 118.700 -0.163 0.000 2.104 345 N HA -0.175 4.565 4.740 0.000 0.000 0.190 345 N C 1.420 176.927 175.510 -0.005 0.000 1.024 345 N CA 1.508 54.553 53.050 -0.010 0.000 0.853 345 N CB -0.045 38.500 38.487 0.095 0.000 1.008 345 N HN 0.411 nan 8.380 nan 0.000 0.424 346 E N -0.307 119.863 120.200 -0.050 0.000 2.265 346 E HA -0.130 4.220 4.350 0.000 0.000 0.196 346 E C 1.764 178.334 176.600 -0.049 0.000 0.996 346 E CA 0.499 56.878 56.400 -0.035 0.000 0.832 346 E CB -0.072 29.598 29.700 -0.050 0.000 0.756 346 E HN 0.463 nan 8.360 nan 0.000 0.491 347 L N 0.368 121.542 121.223 -0.083 0.000 2.201 347 L HA -0.142 4.198 4.340 0.000 0.000 0.212 347 L C 0.494 177.331 176.870 -0.055 0.000 1.105 347 L CA 0.482 55.260 54.840 -0.103 0.000 0.775 347 L CB -0.112 41.854 42.059 -0.155 0.000 0.913 347 L HN 0.141 nan 8.230 nan 0.000 0.440 348 Q N 0.718 120.517 119.800 -0.001 0.000 2.459 348 Q HA -0.178 4.162 4.340 0.000 0.000 0.322 348 Q C -0.393 175.663 176.000 0.094 0.000 1.427 348 Q CA 0.755 56.594 55.803 0.061 0.000 0.861 348 Q CB -1.917 26.861 28.738 0.067 0.000 1.137 348 Q HN 0.443 nan 8.270 nan 0.000 0.394 349 L N 1.060 122.322 121.223 0.065 0.000 2.464 349 L HA 0.204 4.544 4.340 0.000 0.000 0.264 349 L C 1.047 178.027 176.870 0.183 0.000 1.199 349 L CA -0.214 54.662 54.840 0.061 0.000 0.818 349 L CB 0.382 42.289 42.059 -0.253 0.000 1.102 349 L HN 0.359 nan 8.230 nan 0.000 0.473 350 N N -1.390 117.421 118.700 0.185 0.000 2.384 350 N HA 0.183 4.923 4.740 0.000 0.000 0.301 350 N C -0.067 175.562 175.510 0.198 0.000 1.133 350 N CA -0.755 52.409 53.050 0.190 0.000 0.853 350 N CB 1.051 39.636 38.487 0.165 0.000 1.241 350 N HN 0.459 nan 8.380 nan 0.000 0.502 351 D N 0.635 121.136 120.400 0.168 0.000 2.347 351 D HA -0.351 4.289 4.640 0.000 0.000 0.189 351 D C 1.709 178.071 176.300 0.104 0.000 1.020 351 D CA 3.278 57.357 54.000 0.132 0.000 0.875 351 D CB -0.488 40.356 40.800 0.074 0.000 0.928 351 D HN 0.731 nan 8.370 nan 0.000 0.454 352 A N 0.611 123.446 122.820 0.025 0.000 1.859 352 A HA -0.308 4.012 4.320 0.000 0.000 0.217 352 A C 2.064 179.587 177.584 -0.101 0.000 1.198 352 A CA 2.242 54.214 52.037 -0.109 0.000 0.629 352 A CB -0.849 17.928 19.000 -0.371 0.000 0.830 352 A HN 0.350 nan 8.150 nan 0.000 0.446 353 E N -1.279 118.873 120.200 -0.081 0.000 2.070 353 E HA -0.230 4.120 4.350 0.000 0.000 0.197 353 E C 1.808 178.396 176.600 -0.020 0.000 1.004 353 E CA 1.492 57.872 56.400 -0.034 0.000 0.805 353 E CB -0.386 29.334 29.700 0.035 0.000 0.744 353 E HN 0.698 nan 8.360 nan 0.000 0.451 354 F N 0.966 120.915 119.950 -0.001 0.000 2.171 354 F HA -0.215 4.312 4.527 0.000 0.000 0.300 354 F C 2.492 178.263 175.800 -0.049 0.000 1.090 354 F CA 0.919 58.907 58.000 -0.020 0.000 1.293 354 F CB -0.140 38.838 39.000 -0.036 0.000 1.013 354 F HN 0.023 nan 8.300 nan 0.000 0.486 355 A N 0.310 123.220 122.820 0.149 0.000 1.858 355 A HA -0.166 4.154 4.320 0.000 0.000 0.216 355 A C 2.184 179.845 177.584 0.129 0.000 1.190 355 A CA 1.496 53.589 52.037 0.093 0.000 0.617 355 A CB -1.122 17.965 19.000 0.145 0.000 0.827 355 A HN 0.357 nan 8.150 nan 0.000 0.443 356 L N -1.252 120.040 121.223 0.115 0.000 1.997 356 L HA -0.244 4.096 4.340 0.000 0.000 0.216 356 L C 2.616 179.555 176.870 0.116 0.000 1.074 356 L CA 1.583 56.511 54.840 0.148 0.000 0.763 356 L CB -0.630 41.501 42.059 0.121 0.000 0.890 356 L HN 0.429 nan 8.230 nan 0.000 0.434 357 L N -0.133 121.136 121.223 0.076 0.000 2.042 357 L HA -0.220 4.120 4.340 0.000 0.000 0.210 357 L C 2.324 179.231 176.870 0.061 0.000 1.076 357 L CA 1.695 56.570 54.840 0.058 0.000 0.749 357 L CB -0.364 41.696 42.059 0.001 0.000 0.893 357 L HN 0.104 nan 8.230 nan 0.000 0.432 358 I N -0.992 119.611 120.570 0.055 0.000 2.163 358 I HA -0.354 3.816 4.170 0.000 0.000 0.243 358 I C 2.560 178.680 176.117 0.005 0.000 1.085 358 I CA 1.229 62.531 61.300 0.003 0.000 1.347 358 I CB -0.628 37.294 38.000 -0.131 0.000 1.044 358 I HN 0.349 nan 8.210 nan 0.000 0.408 359 A N 1.237 124.071 122.820 0.023 0.000 1.851 359 A HA -0.233 4.087 4.320 0.000 0.000 0.216 359 A C 2.296 179.844 177.584 -0.060 0.000 1.195 359 A CA 1.815 53.773 52.037 -0.131 0.000 0.622 359 A CB -1.028 17.669 19.000 -0.505 0.000 0.831 359 A HN 0.369 nan 8.150 nan 0.000 0.444 360 I N -0.438 120.154 120.570 0.037 0.000 2.145 360 I HA -0.299 3.871 4.170 0.000 0.000 0.244 360 I C 2.889 179.074 176.117 0.113 0.000 1.075 360 I CA 1.767 63.152 61.300 0.142 0.000 1.332 360 I CB -0.276 37.810 38.000 0.143 0.000 1.033 360 I HN 0.457 nan 8.210 nan 0.000 0.410 361 S N 0.885 116.622 115.700 0.062 0.000 2.359 361 S HA -0.172 4.298 4.470 0.000 0.000 0.224 361 S C 2.040 176.656 174.600 0.026 0.000 1.035 361 S CA 1.420 59.648 58.200 0.046 0.000 1.018 361 S CB -0.348 62.871 63.200 0.032 0.000 0.876 361 S HN 0.349 nan 8.310 nan 0.000 0.448 362 I N -0.006 120.541 120.570 -0.038 0.000 2.179 362 I HA -0.115 4.056 4.170 0.000 0.000 0.242 362 I C 0.545 176.597 176.117 -0.108 0.000 1.088 362 I CA 0.981 62.201 61.300 -0.133 0.000 1.357 362 I CB -0.393 37.416 38.000 -0.318 0.000 1.051 362 I HN 0.228 nan 8.210 nan 0.000 0.409 363 F N 1.820 121.821 119.950 0.084 0.000 2.705 363 F HA 0.120 4.647 4.527 0.000 0.000 0.355 363 F C 0.718 176.576 175.800 0.095 0.000 1.172 363 F CA -0.025 58.043 58.000 0.113 0.000 1.332 363 F CB -0.679 38.401 39.000 0.133 0.000 1.621 363 F HN -0.175 nan 8.300 nan 0.000 0.605 364 S N 1.012 116.837 115.700 0.207 0.000 2.464 364 S HA 0.376 4.846 4.470 0.000 0.000 0.313 364 S C 1.345 176.023 174.600 0.131 0.000 1.078 364 S CA -0.372 57.917 58.200 0.148 0.000 1.096 364 S CB 1.022 64.281 63.200 0.098 0.000 1.032 364 S HN 0.558 nan 8.310 nan 0.000 0.498 365 A N 2.597 125.497 122.820 0.133 0.000 2.186 365 A HA -0.129 4.191 4.320 0.000 0.000 0.219 365 A C 1.629 179.257 177.584 0.072 0.000 1.159 365 A CA 1.380 53.478 52.037 0.102 0.000 0.680 365 A CB -0.225 18.830 19.000 0.091 0.000 0.787 365 A HN 0.816 nan 8.150 nan 0.000 0.467 366 D N -1.130 119.310 120.400 0.067 0.000 2.427 366 D HA 0.029 4.669 4.640 0.000 0.000 0.224 366 D C 0.010 176.338 176.300 0.047 0.000 1.157 366 D CA -0.396 53.634 54.000 0.050 0.000 0.828 366 D CB -0.061 40.765 40.800 0.044 0.000 0.974 366 D HN 0.052 nan 8.370 nan 0.000 0.498 367 R N 1.492 122.025 120.500 0.053 0.000 2.641 367 R HA 0.284 4.624 4.340 0.000 0.000 0.269 367 R C -2.321 174.003 176.300 0.041 0.000 1.074 367 R CA -1.880 54.249 56.100 0.049 0.000 1.133 367 R CB -0.623 29.710 30.300 0.056 0.000 1.029 367 R HN 0.078 nan 8.270 nan 0.000 0.488 368 P HA 0.075 nan 4.420 nan 0.000 0.263 368 P C -0.500 176.818 177.300 0.031 0.000 1.195 368 P CA 0.367 63.487 63.100 0.033 0.000 0.762 368 P CB 0.198 31.920 31.700 0.036 0.000 0.799 369 N N -0.674 118.041 118.700 0.025 0.000 2.967 369 N HA -0.128 4.612 4.740 0.000 0.000 0.241 369 N C -0.453 175.068 175.510 0.018 0.000 0.983 369 N CA 0.192 53.255 53.050 0.020 0.000 0.918 369 N CB -1.812 36.686 38.487 0.019 0.000 1.109 369 N HN 0.134 nan 8.380 nan 0.000 0.567 370 V N 0.720 120.648 119.914 0.023 0.000 2.715 370 V HA 0.047 4.167 4.120 0.000 0.000 0.299 370 V C 1.387 177.490 176.094 0.015 0.000 1.054 370 V CA 0.564 62.877 62.300 0.021 0.000 1.077 370 V CB 1.673 33.518 31.823 0.037 0.000 0.972 370 V HN 0.216 nan 8.190 nan 0.000 0.484 371 Q N 2.443 122.248 119.800 0.007 0.000 2.225 371 Q HA 0.047 4.388 4.340 0.000 0.000 0.193 371 Q C 1.036 177.040 176.000 0.006 0.000 0.990 371 Q CA 0.931 56.736 55.803 0.004 0.000 0.841 371 Q CB -0.097 28.638 28.738 -0.005 0.000 0.941 371 Q HN 0.764 nan 8.270 nan 0.000 0.516 372 D N 0.903 121.305 120.400 0.003 0.000 2.619 372 D HA 0.032 4.672 4.640 0.000 0.000 0.224 372 D C 0.203 176.515 176.300 0.019 0.000 1.133 372 D CA 0.088 54.091 54.000 0.006 0.000 1.017 372 D CB 0.302 41.101 40.800 -0.003 0.000 1.077 372 D HN 0.359 nan 8.370 nan 0.000 0.503 373 Q N 0.889 120.703 119.800 0.024 0.000 2.124 373 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 373 Q C 1.760 177.781 176.000 0.035 0.000 0.977 373 Q CA 0.656 56.481 55.803 0.038 0.000 0.850 373 Q CB 0.238 28.997 28.738 0.035 0.000 0.901 373 Q HN 0.348 nan 8.270 nan 0.000 0.429 374 L N 1.087 122.322 121.223 0.020 0.000 2.042 374 L HA -0.250 4.090 4.340 0.000 0.000 0.210 374 L C 2.367 179.240 176.870 0.004 0.000 1.076 374 L CA 1.949 56.795 54.840 0.010 0.000 0.749 374 L CB -0.563 41.497 42.059 0.001 0.000 0.893 374 L HN 0.190 nan 8.230 nan 0.000 0.432 375 Q N -1.110 118.691 119.800 0.002 0.000 2.083 375 Q HA -0.100 4.240 4.340 0.000 0.000 0.198 375 Q C 2.136 178.129 176.000 -0.011 0.000 0.969 375 Q CA 2.099 57.895 55.803 -0.012 0.000 0.838 375 Q CB -0.500 28.231 28.738 -0.012 0.000 0.900 375 Q HN 0.339 nan 8.270 nan 0.000 0.436 376 V N 0.874 120.809 119.914 0.036 0.000 2.343 376 V HA -0.248 3.872 4.120 0.000 0.000 0.247 376 V C 2.280 178.420 176.094 0.077 0.000 1.051 376 V CA 2.123 64.481 62.300 0.096 0.000 1.036 376 V CB -0.635 31.290 31.823 0.170 0.000 0.654 376 V HN 0.470 nan 8.190 nan 0.000 0.451 377 E N 0.298 120.540 120.200 0.070 0.000 2.038 377 E HA -0.243 4.107 4.350 0.000 0.000 0.195 377 E C 2.419 179.063 176.600 0.073 0.000 1.000 377 E CA 1.629 58.079 56.400 0.083 0.000 0.803 377 E CB -0.184 29.554 29.700 0.064 0.000 0.750 377 E HN 0.443 nan 8.360 nan 0.000 0.448 378 R N -0.141 120.371 120.500 0.019 0.000 2.103 378 R HA -0.162 4.178 4.340 0.000 0.000 0.242 378 R C 2.562 178.849 176.300 -0.021 0.000 1.142 378 R CA 1.665 57.762 56.100 -0.005 0.000 0.960 378 R CB -0.476 29.795 30.300 -0.049 0.000 0.858 378 R HN 0.274 nan 8.270 nan 0.000 0.439 379 L N 0.336 121.479 121.223 -0.134 0.000 2.012 379 L HA -0.256 4.085 4.340 0.000 0.000 0.210 379 L C 2.842 179.637 176.870 -0.125 0.000 1.073 379 L CA 1.561 56.208 54.840 -0.322 0.000 0.748 379 L CB -0.569 40.964 42.059 -0.877 0.000 0.891 379 L HN 0.333 nan 8.230 nan 0.000 0.431 380 Q N -0.632 119.177 119.800 0.016 0.000 2.084 380 Q HA -0.288 4.052 4.340 0.000 0.000 0.202 380 Q C 2.369 178.522 176.000 0.254 0.000 0.978 380 Q CA 1.595 57.558 55.803 0.268 0.000 0.844 380 Q CB -0.215 28.681 28.738 0.263 0.000 0.898 380 Q HN 0.508 nan 8.270 nan 0.000 0.426 381 H N -0.153 118.973 119.070 0.094 0.000 2.357 381 H HA -0.129 4.427 4.556 0.000 0.000 0.296 381 H C 1.528 176.886 175.328 0.050 0.000 1.108 381 H CA 2.111 58.203 56.048 0.073 0.000 1.273 381 H CB -0.011 29.768 29.762 0.029 0.000 1.367 381 H HN 0.364 nan 8.280 nan 0.000 0.498 382 T N 0.082 114.683 114.554 0.079 0.000 2.867 382 T HA -0.140 4.211 4.350 0.000 0.000 0.268 382 T C 1.742 176.339 174.700 -0.170 0.000 1.057 382 T CA 1.342 63.392 62.100 -0.082 0.000 1.136 382 T CB -0.470 68.257 68.868 -0.235 0.000 0.874 382 T HN 0.404 nan 8.240 nan 0.000 0.466 383 Y N 0.605 120.940 120.300 0.059 0.000 2.337 383 Y HA 0.059 4.609 4.550 0.000 0.000 0.293 383 Y C 2.540 178.498 175.900 0.096 0.000 1.123 383 Y CA -0.010 58.148 58.100 0.095 0.000 1.201 383 Y CB -0.609 37.944 38.460 0.155 0.000 1.011 383 Y HN 0.001 nan 8.280 nan 0.000 0.545 384 V N -0.030 120.003 119.914 0.198 0.000 2.358 384 V HA -0.235 3.885 4.120 0.000 0.000 0.246 384 V C 2.278 178.446 176.094 0.124 0.000 1.047 384 V CA 1.953 64.361 62.300 0.181 0.000 1.035 384 V CB -0.325 31.552 31.823 0.089 0.000 0.658 384 V HN 0.396 nan 8.190 nan 0.000 0.452 385 E N -0.188 119.971 120.200 -0.067 0.000 2.150 385 E HA -0.169 4.181 4.350 0.000 0.000 0.193 385 E C 2.214 178.822 176.600 0.012 0.000 0.985 385 E CA 1.208 57.565 56.400 -0.072 0.000 0.814 385 E CB -0.016 29.615 29.700 -0.116 0.000 0.752 385 E HN 0.582 nan 8.360 nan 0.000 0.466 386 A N 0.886 123.729 122.820 0.037 0.000 1.898 386 A HA -0.101 4.219 4.320 0.000 0.000 0.214 386 A C 2.074 179.734 177.584 0.126 0.000 1.183 386 A CA 0.653 52.727 52.037 0.061 0.000 0.622 386 A CB -0.484 18.542 19.000 0.043 0.000 0.824 386 A HN 0.296 nan 8.150 nan 0.000 0.444 387 L N -0.416 120.917 121.223 0.184 0.000 2.012 387 L HA -0.218 4.122 4.340 0.000 0.000 0.210 387 L C 2.349 179.343 176.870 0.207 0.000 1.073 387 L CA 3.007 58.003 54.840 0.260 0.000 0.748 387 L CB -0.940 41.329 42.059 0.350 0.000 0.891 387 L HN 0.620 nan 8.230 nan 0.000 0.431 388 H N -0.214 118.774 119.070 -0.137 0.000 2.289 388 H HA -0.155 4.401 4.556 0.000 0.000 0.296 388 H C 2.032 177.157 175.328 -0.337 0.000 1.091 388 H CA 2.178 57.755 56.048 -0.785 0.000 1.274 388 H CB -0.438 28.573 29.762 -1.252 0.000 1.364 388 H HN 0.463 nan 8.280 nan 0.000 0.490 389 A N -0.485 122.171 122.820 -0.274 0.000 1.902 389 A HA -0.199 4.121 4.320 0.000 0.000 0.217 389 A C 2.405 179.910 177.584 -0.132 0.000 1.181 389 A CA 1.577 53.474 52.037 -0.233 0.000 0.623 389 A CB -1.363 17.583 19.000 -0.090 0.000 0.818 389 A HN 0.688 nan 8.150 nan 0.000 0.443 390 Y N 0.967 121.204 120.300 -0.105 0.000 2.224 390 Y HA -0.176 4.374 4.550 0.000 0.000 0.289 390 Y C 2.328 178.190 175.900 -0.062 0.000 1.146 390 Y CA 2.067 60.132 58.100 -0.058 0.000 1.182 390 Y CB -0.031 38.431 38.460 0.003 0.000 0.983 390 Y HN 0.199 nan 8.280 nan 0.000 0.524 391 V N -2.153 117.765 119.914 0.006 0.000 2.649 391 V HA -0.084 4.036 4.120 0.000 0.000 0.248 391 V C 2.290 178.323 176.094 -0.101 0.000 1.054 391 V CA 1.333 63.640 62.300 0.012 0.000 1.073 391 V CB -1.166 30.808 31.823 0.252 0.000 0.699 391 V HN 0.471 nan 8.190 nan 0.000 0.463 392 S N 1.363 116.945 115.700 -0.198 0.000 2.402 392 S HA -0.173 4.297 4.470 0.000 0.000 0.233 392 S C 1.840 176.317 174.600 -0.206 0.000 1.030 392 S CA 2.165 60.235 58.200 -0.217 0.000 1.003 392 S CB -0.836 62.166 63.200 -0.328 0.000 0.813 392 S HN 0.672 nan 8.310 nan 0.000 0.477 393 I N 1.339 121.752 120.570 -0.261 0.000 2.512 393 I HA 0.063 4.233 4.170 0.000 0.000 0.247 393 I C 2.603 178.518 176.117 -0.336 0.000 1.094 393 I CA 0.960 62.094 61.300 -0.277 0.000 1.427 393 I CB -0.554 37.273 38.000 -0.289 0.000 1.149 393 I HN 0.272 nan 8.210 nan 0.000 0.438 394 N N 0.125 118.539 118.700 -0.477 0.000 2.364 394 N HA -0.156 4.585 4.740 0.000 0.000 0.183 394 N C 0.410 175.541 175.510 -0.632 0.000 1.022 394 N CA 1.149 53.850 53.050 -0.582 0.000 0.883 394 N CB 0.123 38.152 38.487 -0.762 0.000 0.965 394 N HN 0.272 nan 8.380 nan 0.000 0.438 395 H N -1.385 117.577 119.070 -0.180 0.000 2.448 395 H HA 0.212 4.768 4.556 0.000 0.000 0.237 395 H C -1.904 173.311 175.328 -0.189 0.000 1.391 395 H CA -1.395 54.570 56.048 -0.137 0.000 1.477 395 H CB 1.398 31.123 29.762 -0.060 0.000 1.520 395 H HN 0.312 nan 8.280 nan 0.000 0.502 396 P HA -0.070 nan 4.420 nan 0.000 0.237 396 P C 0.429 177.493 177.300 -0.393 0.000 1.178 396 P CA 0.862 63.729 63.100 -0.388 0.000 0.766 396 P CB 0.543 31.900 31.700 -0.572 0.000 0.876 397 H N -0.639 118.455 119.070 0.040 0.000 2.492 397 H HA 0.363 4.919 4.556 0.000 0.000 0.264 397 H C -0.347 174.999 175.328 0.031 0.000 1.150 397 H CA -0.321 55.745 56.048 0.030 0.000 0.962 397 H CB 0.343 30.120 29.762 0.025 0.000 1.766 397 H HN 0.117 nan 8.280 nan 0.000 0.589 398 D N 1.201 121.659 120.400 0.096 0.000 2.752 398 D HA 0.066 4.706 4.640 0.000 0.000 0.242 398 D C -1.983 174.345 176.300 0.046 0.000 1.295 398 D CA -0.865 53.167 54.000 0.053 0.000 0.846 398 D CB 2.238 43.037 40.800 -0.001 0.000 1.454 398 D HN 0.075 nan 8.370 nan 0.000 0.535 399 P HA -0.003 nan 4.420 nan 0.000 0.230 399 P C 1.461 178.821 177.300 0.099 0.000 1.158 399 P CA 0.147 63.292 63.100 0.076 0.000 0.769 399 P CB 0.694 32.436 31.700 0.070 0.000 0.807 400 L N -1.651 119.608 121.223 0.060 0.000 2.610 400 L HA 0.047 4.387 4.340 0.000 0.000 0.232 400 L C 2.449 179.338 176.870 0.032 0.000 1.149 400 L CA 0.226 55.094 54.840 0.046 0.000 0.872 400 L CB -0.592 41.476 42.059 0.015 0.000 0.992 400 L HN -0.031 nan 8.230 nan 0.000 0.447 401 M N -0.237 119.384 119.600 0.035 0.000 2.132 401 M HA -0.200 4.280 4.480 0.000 0.000 0.263 401 M C 1.943 178.307 176.300 0.107 0.000 1.065 401 M CA 1.833 57.134 55.300 0.001 0.000 1.122 401 M CB -0.398 32.158 32.600 -0.075 0.000 1.365 401 M HN 0.162 nan 8.290 nan 0.000 0.411 402 F N 1.853 121.829 119.950 0.043 0.000 2.069 402 F HA -0.068 4.459 4.527 0.000 0.000 0.298 402 F C -0.852 174.977 175.800 0.048 0.000 1.113 402 F CA 1.529 59.583 58.000 0.091 0.000 1.214 402 F CB -1.947 37.178 39.000 0.210 0.000 0.978 402 F HN 0.184 nan 8.300 nan 0.000 0.474 403 P HA -0.183 nan 4.420 nan 0.000 0.216 403 P C 1.518 178.726 177.300 -0.154 0.000 1.153 403 P CA 1.657 64.642 63.100 -0.192 0.000 0.848 403 P CB -0.263 31.410 31.700 -0.045 0.000 0.787 404 R N -0.663 119.784 120.500 -0.088 0.000 2.103 404 R HA -0.075 4.265 4.340 0.000 0.000 0.242 404 R C 2.642 178.879 176.300 -0.106 0.000 1.142 404 R CA 1.755 57.804 56.100 -0.085 0.000 0.960 404 R CB -0.608 29.646 30.300 -0.077 0.000 0.858 404 R HN 0.297 nan 8.270 nan 0.000 0.439 405 M N 0.210 119.737 119.600 -0.122 0.000 2.123 405 M HA -0.112 4.368 4.480 0.000 0.000 0.263 405 M C 2.283 178.503 176.300 -0.134 0.000 1.069 405 M CA 1.428 56.656 55.300 -0.120 0.000 1.133 405 M CB -0.280 32.270 32.600 -0.082 0.000 1.356 405 M HN 0.126 nan 8.290 nan 0.000 0.415 406 L N -0.173 120.907 121.223 -0.239 0.000 2.265 406 L HA -0.188 4.152 4.340 0.000 0.000 0.215 406 L C 2.534 179.329 176.870 -0.125 0.000 1.117 406 L CA 0.623 55.326 54.840 -0.228 0.000 0.782 406 L CB -0.481 41.332 42.059 -0.411 0.000 0.914 406 L HN 0.416 nan 8.230 nan 0.000 0.441 407 M N -0.792 118.744 119.600 -0.107 0.000 2.349 407 M HA -0.080 4.400 4.480 0.000 0.000 0.266 407 M C 2.081 178.381 176.300 -0.000 0.000 1.076 407 M CA 1.166 56.435 55.300 -0.052 0.000 1.126 407 M CB -0.500 32.069 32.600 -0.051 0.000 1.392 407 M HN 0.084 nan 8.290 nan 0.000 0.440 408 K N 0.724 121.131 120.400 0.012 0.000 2.147 408 K HA -0.029 4.291 4.320 0.000 0.000 0.205 408 K C 1.997 178.669 176.600 0.120 0.000 1.049 408 K CA 0.971 57.327 56.287 0.115 0.000 0.936 408 K CB -0.845 31.721 32.500 0.110 0.000 0.722 408 K HN 0.391 nan 8.250 nan 0.000 0.446 409 L N 0.539 121.794 121.223 0.053 0.000 2.081 409 L HA -0.214 4.127 4.340 0.000 0.000 0.212 409 L C 2.381 179.271 176.870 0.033 0.000 1.080 409 L CA 0.922 55.786 54.840 0.041 0.000 0.754 409 L CB -0.632 41.438 42.059 0.018 0.000 0.893 409 L HN -0.097 nan 8.230 nan 0.000 0.433 410 V N -1.121 118.810 119.914 0.028 0.000 2.323 410 V HA -0.228 3.892 4.120 0.000 0.000 0.244 410 V C 2.518 178.633 176.094 0.034 0.000 1.041 410 V CA 1.904 64.218 62.300 0.023 0.000 1.025 410 V CB -0.206 31.626 31.823 0.014 0.000 0.656 410 V HN 0.383 nan 8.190 nan 0.000 0.451 411 S N 0.320 116.061 115.700 0.068 0.000 2.374 411 S HA -0.199 4.271 4.470 0.000 0.000 0.227 411 S C 1.915 176.510 174.600 -0.008 0.000 1.037 411 S CA 1.599 59.850 58.200 0.085 0.000 1.024 411 S CB -0.467 62.877 63.200 0.240 0.000 0.861 411 S HN 0.459 nan 8.310 nan 0.000 0.456 412 L N 0.946 122.150 121.223 -0.032 0.000 2.127 412 L HA -0.119 4.221 4.340 0.000 0.000 0.211 412 L C 2.574 179.406 176.870 -0.063 0.000 1.089 412 L CA 0.926 55.692 54.840 -0.123 0.000 0.757 412 L CB -0.376 41.644 42.059 -0.065 0.000 0.899 412 L HN 0.173 nan 8.230 nan 0.000 0.434 413 R N -0.800 119.688 120.500 -0.020 0.000 2.148 413 R HA -0.036 4.305 4.340 0.000 0.000 0.223 413 R C 2.133 178.429 176.300 -0.007 0.000 1.088 413 R CA 1.199 57.295 56.100 -0.007 0.000 0.985 413 R CB -1.186 29.117 30.300 0.006 0.000 0.880 413 R HN 0.320 nan 8.270 nan 0.000 0.451 414 T N 1.694 116.245 114.554 -0.005 0.000 2.851 414 T HA 0.079 4.429 4.350 0.000 0.000 0.262 414 T C 2.044 176.754 174.700 0.017 0.000 1.043 414 T CA 0.598 62.702 62.100 0.007 0.000 1.140 414 T CB -0.076 68.804 68.868 0.020 0.000 0.872 414 T HN 0.076 nan 8.240 nan 0.000 0.446 415 L N 1.072 122.298 121.223 0.005 0.000 2.131 415 L HA -0.091 4.249 4.340 0.000 0.000 0.210 415 L C 2.833 179.746 176.870 0.072 0.000 1.092 415 L CA 0.956 55.843 54.840 0.078 0.000 0.759 415 L CB -0.605 41.424 42.059 -0.050 0.000 0.903 415 L HN 0.271 nan 8.230 nan 0.000 0.435 416 S N -0.976 114.722 115.700 -0.004 0.000 2.368 416 S HA -0.218 4.252 4.470 0.000 0.000 0.225 416 S C 2.308 176.886 174.600 -0.036 0.000 1.030 416 S CA 1.787 59.972 58.200 -0.024 0.000 0.999 416 S CB -0.136 63.056 63.200 -0.014 0.000 0.844 416 S HN 0.398 nan 8.310 nan 0.000 0.459 417 S N 0.044 115.725 115.700 -0.031 0.000 2.368 417 S HA -0.048 4.422 4.470 0.000 0.000 0.224 417 S C 1.796 176.342 174.600 -0.090 0.000 1.029 417 S CA 1.405 59.576 58.200 -0.048 0.000 0.988 417 S CB -0.443 62.740 63.200 -0.028 0.000 0.838 417 S HN 0.419 nan 8.310 nan 0.000 0.462 418 V N 1.973 121.842 119.914 -0.076 0.000 2.515 418 V HA -0.134 3.986 4.120 0.000 0.000 0.250 418 V C 2.391 178.265 176.094 -0.366 0.000 1.058 418 V CA 1.947 64.178 62.300 -0.114 0.000 1.064 418 V CB -0.891 30.962 31.823 0.049 0.000 0.675 418 V HN 0.659 nan 8.190 nan 0.000 0.461 419 H N 0.005 118.690 119.070 -0.642 0.000 2.389 419 H HA -0.142 4.414 4.556 0.000 0.000 0.299 419 H C 2.594 177.575 175.328 -0.579 0.000 1.081 419 H CA 1.820 57.277 56.048 -0.986 0.000 1.345 419 H CB 0.069 29.283 29.762 -0.913 0.000 1.393 419 H HN 0.459 nan 8.280 nan 0.000 0.520 420 S N 0.061 115.558 115.700 -0.339 0.000 2.370 420 S HA -0.166 4.304 4.470 0.000 0.000 0.226 420 S C 1.972 176.439 174.600 -0.221 0.000 1.033 420 S CA 1.740 59.796 58.200 -0.240 0.000 1.011 420 S CB -0.109 63.027 63.200 -0.107 0.000 0.852 420 S HN 0.591 nan 8.310 nan 0.000 0.457 421 E N 0.162 120.238 120.200 -0.208 0.000 2.028 421 E HA -0.179 4.171 4.350 0.000 0.000 0.191 421 E C 2.275 178.792 176.600 -0.138 0.000 0.988 421 E CA 1.285 57.608 56.400 -0.129 0.000 0.799 421 E CB -0.299 29.334 29.700 -0.110 0.000 0.755 421 E HN 0.518 nan 8.360 nan 0.000 0.447 422 Q N 0.975 120.608 119.800 -0.278 0.000 2.156 422 Q HA -0.209 4.131 4.340 0.000 0.000 0.211 422 Q C 1.977 177.814 176.000 -0.271 0.000 0.995 422 Q CA 1.811 57.441 55.803 -0.289 0.000 0.877 422 Q CB -0.413 28.016 28.738 -0.515 0.000 0.920 422 Q HN 0.148 nan 8.270 nan 0.000 0.416 423 V N -0.065 119.614 119.914 -0.392 0.000 2.244 423 V HA -0.180 3.941 4.120 0.000 0.000 0.244 423 V C 1.971 178.018 176.094 -0.077 0.000 1.042 423 V CA 1.827 63.967 62.300 -0.267 0.000 1.006 423 V CB -0.801 30.819 31.823 -0.338 0.000 0.641 423 V HN 0.533 nan 8.190 nan 0.000 0.446 424 F N 1.462 121.321 119.950 -0.152 0.000 2.225 424 F HA -0.253 4.274 4.527 0.000 0.000 0.302 424 F C 2.013 177.768 175.800 -0.076 0.000 1.068 424 F CA 1.423 59.370 58.000 -0.088 0.000 1.327 424 F CB -0.209 38.743 39.000 -0.079 0.000 1.043 424 F HN 0.103 nan 8.300 nan 0.000 0.506 425 A N -0.276 122.556 122.820 0.020 0.000 2.208 425 A HA 0.079 4.399 4.320 0.000 0.000 0.209 425 A C 2.106 179.622 177.584 -0.114 0.000 1.161 425 A CA 0.349 52.364 52.037 -0.035 0.000 0.782 425 A CB -0.861 18.151 19.000 0.019 0.000 0.816 425 A HN 0.482 nan 8.150 nan 0.000 0.477 426 L N -0.290 120.854 121.223 -0.132 0.000 2.129 426 L HA -0.263 4.077 4.340 0.000 0.000 0.212 426 L C 2.703 179.476 176.870 -0.162 0.000 1.087 426 L CA 1.086 55.846 54.840 -0.134 0.000 0.757 426 L CB -0.397 41.607 42.059 -0.091 0.000 0.896 426 L HN 0.427 nan 8.230 nan 0.000 0.434 427 R N 0.056 120.438 120.500 -0.198 0.000 2.122 427 R HA -0.195 4.145 4.340 0.000 0.000 0.236 427 R C 1.954 178.168 176.300 -0.144 0.000 1.129 427 R CA 1.245 57.232 56.100 -0.188 0.000 0.925 427 R CB -1.252 28.891 30.300 -0.262 0.000 0.850 427 R HN 0.306 nan 8.270 nan 0.000 0.431 428 L N 1.801 122.947 121.223 -0.129 0.000 2.551 428 L HA -0.125 4.216 4.340 0.000 0.000 0.230 428 L C 1.920 178.735 176.870 -0.091 0.000 1.163 428 L CA 1.454 56.240 54.840 -0.090 0.000 0.826 428 L CB -1.126 40.896 42.059 -0.062 0.000 0.943 428 L HN 0.350 nan 8.230 nan 0.000 0.452 429 Q N -0.955 118.774 119.800 -0.118 0.000 2.319 429 Q HA -0.013 4.327 4.340 0.000 0.000 0.209 429 Q C -0.049 175.860 176.000 -0.152 0.000 0.884 429 Q CA -0.078 55.645 55.803 -0.134 0.000 0.938 429 Q CB 0.471 29.107 28.738 -0.169 0.000 1.098 429 Q HN 0.283 nan 8.270 nan 0.000 0.517 430 D N 1.195 121.512 120.400 -0.139 0.000 2.716 430 D HA -0.142 4.498 4.640 0.000 0.000 0.239 430 D C -1.143 175.057 176.300 -0.165 0.000 1.125 430 D CA 0.961 54.886 54.000 -0.124 0.000 0.681 430 D CB -0.630 40.113 40.800 -0.095 0.000 1.070 430 D HN 0.104 nan 8.370 nan 0.000 0.432 431 K N 0.336 120.602 120.400 -0.222 0.000 2.426 431 K HA 0.548 4.868 4.320 0.000 0.000 0.251 431 K C -0.273 176.231 176.600 -0.160 0.000 0.941 431 K CA -1.125 54.963 56.287 -0.332 0.000 0.808 431 K CB 1.773 33.788 32.500 -0.809 0.000 1.265 431 K HN -0.161 nan 8.250 nan 0.000 0.432 432 K N 1.810 122.216 120.400 0.010 0.000 2.340 432 K HA 0.522 4.843 4.320 0.000 0.000 0.244 432 K C -0.381 176.418 176.600 0.332 0.000 0.973 432 K CA -0.788 55.572 56.287 0.122 0.000 0.828 432 K CB 1.434 33.982 32.500 0.080 0.000 1.226 432 K HN 0.454 nan 8.250 nan 0.000 0.437 433 L N 2.186 123.566 121.223 0.263 0.000 2.379 433 L HA 0.397 4.737 4.340 0.000 0.000 0.269 433 L C -2.001 174.951 176.870 0.137 0.000 1.084 433 L CA -2.002 52.994 54.840 0.260 0.000 0.802 433 L CB 0.804 43.018 42.059 0.258 0.000 1.175 433 L HN 0.251 nan 8.230 nan 0.000 0.448 434 P HA 0.093 nan 4.420 nan 0.000 0.268 434 P C -2.058 175.245 177.300 0.006 0.000 1.205 434 P CA -0.942 62.166 63.100 0.014 0.000 0.771 434 P CB 0.245 31.919 31.700 -0.043 0.000 0.858 435 P HA -0.272 nan 4.420 nan 0.000 0.226 435 P C 1.396 178.678 177.300 -0.030 0.000 1.154 435 P CA 1.246 64.343 63.100 -0.005 0.000 0.918 435 P CB -0.168 31.526 31.700 -0.010 0.000 0.790 436 L N -1.290 119.896 121.223 -0.061 0.000 2.017 436 L HA -0.138 4.203 4.340 0.000 0.000 0.208 436 L C 2.237 179.008 176.870 -0.165 0.000 1.073 436 L CA 1.798 56.574 54.840 -0.107 0.000 0.745 436 L CB -1.293 40.690 42.059 -0.127 0.000 0.894 436 L HN -0.087 nan 8.230 nan 0.000 0.432 437 L N -1.094 120.028 121.223 -0.169 0.000 2.093 437 L HA -0.161 4.179 4.340 0.000 0.000 0.208 437 L C 2.646 179.485 176.870 -0.051 0.000 1.085 437 L CA 1.438 56.126 54.840 -0.254 0.000 0.755 437 L CB -0.872 41.136 42.059 -0.084 0.000 0.904 437 L HN 0.424 nan 8.230 nan 0.000 0.435 438 S N -0.409 115.317 115.700 0.043 0.000 2.447 438 S HA -0.212 4.258 4.470 0.000 0.000 0.233 438 S C 1.817 176.457 174.600 0.066 0.000 1.006 438 S CA 1.331 59.595 58.200 0.106 0.000 0.957 438 S CB -0.016 63.233 63.200 0.082 0.000 0.773 438 S HN 0.464 nan 8.310 nan 0.000 0.507 439 E N 0.367 120.561 120.200 -0.010 0.000 2.122 439 E HA -0.018 4.332 4.350 0.000 0.000 0.190 439 E C 1.795 178.378 176.600 -0.029 0.000 0.977 439 E CA 1.121 57.510 56.400 -0.018 0.000 0.820 439 E CB -0.042 29.631 29.700 -0.046 0.000 0.770 439 E HN 0.698 nan 8.360 nan 0.000 0.462 440 I N -1.787 118.705 120.570 -0.130 0.000 3.793 440 I HA 0.040 4.210 4.170 0.000 0.000 0.315 440 I C -0.062 176.076 176.117 0.035 0.000 1.275 440 I CA 0.464 61.666 61.300 -0.162 0.000 1.214 440 I CB -0.420 37.340 38.000 -0.399 0.000 1.018 440 I HN 0.168 nan 8.210 nan 0.000 0.439 441 W N 1.143 122.473 121.300 0.050 0.000 2.128 441 W HA 0.369 5.029 4.660 0.000 0.000 0.356 441 W C 0.238 176.794 176.519 0.062 0.000 0.891 441 W CA -0.554 56.836 57.345 0.075 0.000 2.408 441 W CB 0.182 29.714 29.460 0.120 0.000 1.234 441 W HN 0.161 nan 8.180 nan 0.000 0.597 442 D N -0.654 119.890 120.400 0.240 0.000 3.050 442 D HA 0.099 4.739 4.640 0.000 0.000 0.281 442 D C 0.722 177.099 176.300 0.129 0.000 1.246 442 D CA 1.263 55.362 54.000 0.165 0.000 1.073 442 D CB 1.053 41.928 40.800 0.125 0.000 1.382 442 D HN -0.206 nan 8.370 nan 0.000 0.433 443 V N 0.000 119.977 119.914 0.105 0.000 2.409 443 V HA 0.000 4.120 4.120 0.000 0.000 0.244 443 V CA 0.000 62.347 62.300 0.079 0.000 1.235 443 V CB 0.000 31.860 31.823 0.062 0.000 1.184 443 V HN 0.000 nan 8.190 nan 0.000 0.556