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 1xiu_1_B DATA FIRST_RESID 209 DATA SEQUENCE NNDMPVEQIL EAELAVDPKI DTYIDAQKDP VTNICQAADK QLFTLVEWAK DATA SEQUENCE RIPHFTELPL EDQVILLRAG WNELLIAGFS HRSIMAKDGI LLATGLHVHR DATA SEQUENCE SSAHQAGVGT IFDRVLTELV AKMRDMKMDK TELGCLRAVV LFNPDAKGLT DATA SEQUENCE AVQEVEQLRE KVYASLEEYT KSRYPEEPGR FAKLLLRLPA LRSIGLKCLE DATA SEQUENCE HLFFFKLIGD QPIDTFLMEM LENP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 209 N HA 0.000 nan 4.740 nan 0.000 0.220 209 N C 0.000 175.508 175.510 -0.003 0.000 1.280 209 N CA 0.000 53.050 53.050 0.000 0.000 0.885 209 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 210 N N 0.235 118.932 118.700 -0.005 0.000 2.605 210 N HA 0.126 4.866 4.740 -0.000 0.000 0.277 210 N C -0.652 174.860 175.510 0.004 0.000 1.355 210 N CA 0.191 53.235 53.050 -0.011 0.000 0.849 210 N CB 0.199 38.668 38.487 -0.031 0.000 1.111 210 N HN 0.184 nan 8.380 nan 0.000 0.441 211 D N -1.271 119.135 120.400 0.009 0.000 2.571 211 D HA 0.223 4.863 4.640 -0.000 0.000 0.239 211 D C -0.966 175.404 176.300 0.117 0.000 1.267 211 D CA -0.237 53.793 54.000 0.050 0.000 0.823 211 D CB 0.026 40.825 40.800 -0.001 0.000 1.056 211 D HN 0.314 nan 8.370 nan 0.000 0.494 212 M N 1.373 121.012 119.600 0.064 0.000 2.297 212 M HA 0.358 4.838 4.480 -0.000 0.000 0.241 212 M C -2.944 173.376 176.300 0.033 0.000 1.106 212 M CA -1.997 53.341 55.300 0.063 0.000 0.809 212 M CB 1.531 34.156 32.600 0.042 0.000 2.236 212 M HN -0.291 nan 8.290 nan 0.000 0.362 213 P HA 0.236 nan 4.420 nan 0.000 0.287 213 P C 1.126 178.424 177.300 -0.003 0.000 1.281 213 P CA -0.443 62.664 63.100 0.012 0.000 0.781 213 P CB 0.876 32.580 31.700 0.006 0.000 0.903 214 V N 1.068 120.977 119.914 -0.008 0.000 2.594 214 V HA -0.244 3.876 4.120 -0.000 0.000 0.253 214 V C 1.636 177.693 176.094 -0.063 0.000 1.069 214 V CA 1.653 63.918 62.300 -0.059 0.000 1.082 214 V CB -1.486 30.255 31.823 -0.136 0.000 0.680 214 V HN 0.250 nan 8.190 nan 0.000 0.469 215 E N 0.727 120.912 120.200 -0.026 0.000 2.118 215 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 215 E C 2.230 178.815 176.600 -0.025 0.000 0.992 215 E CA 1.903 58.294 56.400 -0.016 0.000 0.804 215 E CB -0.422 29.280 29.700 0.003 0.000 0.741 215 E HN 0.809 nan 8.360 nan 0.000 0.458 216 Q N -0.339 119.442 119.800 -0.032 0.000 2.096 216 Q HA 0.009 4.349 4.340 -0.000 0.000 0.197 216 Q C 2.034 177.996 176.000 -0.064 0.000 0.964 216 Q CA 0.704 56.479 55.803 -0.046 0.000 0.838 216 Q CB 0.036 28.741 28.738 -0.055 0.000 0.906 216 Q HN 0.263 nan 8.270 nan 0.000 0.444 217 I N 0.453 120.987 120.570 -0.060 0.000 2.163 217 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 217 I C 2.264 178.371 176.117 -0.017 0.000 1.085 217 I CA 1.051 62.318 61.300 -0.056 0.000 1.347 217 I CB -0.283 37.702 38.000 -0.026 0.000 1.044 217 I HN 0.323 nan 8.210 nan 0.000 0.408 218 L N 0.834 122.039 121.223 -0.031 0.000 2.012 218 L HA -0.296 4.044 4.340 -0.000 0.000 0.210 218 L C 3.015 179.896 176.870 0.017 0.000 1.073 218 L CA 2.324 57.158 54.840 -0.010 0.000 0.748 218 L CB -0.759 41.282 42.059 -0.029 0.000 0.891 218 L HN 0.406 nan 8.230 nan 0.000 0.431 219 E N -0.084 120.116 120.200 0.002 0.000 2.130 219 E HA -0.279 4.071 4.350 -0.000 0.000 0.196 219 E C 2.066 178.677 176.600 0.019 0.000 0.998 219 E CA 1.762 58.167 56.400 0.008 0.000 0.806 219 E CB -0.972 28.725 29.700 -0.006 0.000 0.738 219 E HN 0.761 nan 8.360 nan 0.000 0.459 220 A N 0.843 123.660 122.820 -0.005 0.000 1.858 220 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 220 A C 2.237 179.940 177.584 0.198 0.000 1.190 220 A CA 1.815 53.851 52.037 -0.002 0.000 0.617 220 A CB -0.264 18.587 19.000 -0.249 0.000 0.827 220 A HN 0.438 nan 8.150 nan 0.000 0.443 221 E N -0.401 119.942 120.200 0.238 0.000 2.058 221 E HA -0.175 4.174 4.350 -0.000 0.000 0.194 221 E C 1.989 178.672 176.600 0.138 0.000 0.997 221 E CA 1.024 57.558 56.400 0.223 0.000 0.801 221 E CB -0.472 29.302 29.700 0.123 0.000 0.746 221 E HN 0.420 nan 8.360 nan 0.000 0.450 222 L N 0.704 121.986 121.223 0.099 0.000 2.083 222 L HA -0.077 4.263 4.340 -0.000 0.000 0.209 222 L C 2.301 179.219 176.870 0.081 0.000 1.083 222 L CA 1.614 56.501 54.840 0.079 0.000 0.752 222 L CB -1.222 40.873 42.059 0.060 0.000 0.899 222 L HN 0.030 nan 8.230 nan 0.000 0.433 223 A N -0.959 121.912 122.820 0.085 0.000 2.178 223 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 223 A C 1.880 179.525 177.584 0.100 0.000 1.157 223 A CA 1.666 53.752 52.037 0.081 0.000 0.689 223 A CB -0.619 18.422 19.000 0.069 0.000 0.787 223 A HN 0.366 nan 8.150 nan 0.000 0.465 224 V N -3.359 116.631 119.914 0.125 0.000 3.477 224 V HA 0.175 4.295 4.120 -0.000 0.000 0.297 224 V C 0.293 176.442 176.094 0.092 0.000 1.433 224 V CA 0.038 62.411 62.300 0.122 0.000 1.052 224 V CB -0.245 31.677 31.823 0.164 0.000 0.895 224 V HN 0.380 nan 8.190 nan 0.000 0.438 225 D N 4.612 125.064 120.400 0.086 0.000 2.389 225 D HA 0.096 4.736 4.640 -0.000 0.000 0.263 225 D C -2.241 174.102 176.300 0.072 0.000 1.255 225 D CA -0.946 53.102 54.000 0.079 0.000 0.914 225 D CB 1.511 42.359 40.800 0.081 0.000 1.116 225 D HN 0.356 nan 8.370 nan 0.000 0.502 226 P HA 0.072 nan 4.420 nan 0.000 0.276 226 P C -0.486 176.844 177.300 0.049 0.000 1.264 226 P CA -0.415 62.719 63.100 0.058 0.000 0.769 226 P CB 0.311 32.051 31.700 0.067 0.000 0.840 227 K N 5.360 125.779 120.400 0.031 0.000 2.262 227 K HA 0.372 4.692 4.320 -0.000 0.000 0.288 227 K C -0.054 176.538 176.600 -0.013 0.000 1.090 227 K CA -0.187 56.115 56.287 0.024 0.000 0.918 227 K CB 0.299 32.813 32.500 0.024 0.000 1.139 227 K HN 0.491 nan 8.250 nan 0.000 0.462 228 I N 3.427 123.982 120.570 -0.024 0.000 2.439 228 I HA 0.056 4.226 4.170 -0.000 0.000 0.285 228 I C -0.305 175.725 176.117 -0.145 0.000 1.021 228 I CA -0.657 60.553 61.300 -0.151 0.000 1.091 228 I CB 1.878 39.702 38.000 -0.294 0.000 1.242 228 I HN 0.566 nan 8.210 nan 0.000 0.439 229 D N 2.048 122.363 120.400 -0.142 0.000 2.469 229 D HA 0.116 4.755 4.640 -0.000 0.000 0.213 229 D C 0.013 176.292 176.300 -0.036 0.000 1.135 229 D CA 0.054 54.030 54.000 -0.041 0.000 0.834 229 D CB 0.796 41.593 40.800 -0.004 0.000 1.009 229 D HN 0.260 nan 8.370 nan 0.000 0.507 230 T N -0.103 114.352 114.554 -0.166 0.000 3.071 230 T HA 0.394 4.744 4.350 -0.000 0.000 0.311 230 T C -1.383 173.201 174.700 -0.194 0.000 1.042 230 T CA -0.544 61.514 62.100 -0.070 0.000 1.028 230 T CB 1.424 70.271 68.868 -0.036 0.000 1.068 230 T HN -0.090 nan 8.240 nan 0.000 0.451 231 Y N 1.150 121.468 120.300 0.029 0.000 2.621 231 Y HA 0.763 5.313 4.550 -0.000 0.000 0.334 231 Y C 0.080 176.002 175.900 0.036 0.000 1.074 231 Y CA -1.339 56.789 58.100 0.048 0.000 1.149 231 Y CB 1.376 39.890 38.460 0.089 0.000 1.302 231 Y HN 0.476 nan 8.280 nan 0.000 0.501 232 I N 1.011 121.713 120.570 0.220 0.000 2.433 232 I HA 0.198 4.368 4.170 -0.000 0.000 0.292 232 I C -0.941 175.274 176.117 0.162 0.000 1.001 232 I CA -0.707 60.672 61.300 0.131 0.000 1.119 232 I CB 1.641 39.689 38.000 0.080 0.000 1.289 232 I HN 0.552 nan 8.210 nan 0.000 0.438 233 D N 5.104 125.573 120.400 0.115 0.000 2.389 233 D HA 0.443 5.083 4.640 -0.000 0.000 0.247 233 D C -0.408 175.967 176.300 0.126 0.000 1.128 233 D CA 0.031 54.129 54.000 0.164 0.000 0.884 233 D CB 1.091 41.940 40.800 0.081 0.000 1.194 233 D HN 0.618 nan 8.370 nan 0.000 0.441 234 A N 3.912 126.815 122.820 0.138 0.000 2.431 234 A HA 0.223 4.543 4.320 -0.000 0.000 0.318 234 A C 0.480 178.091 177.584 0.045 0.000 1.330 234 A CA -0.547 51.533 52.037 0.072 0.000 0.804 234 A CB 0.999 20.035 19.000 0.059 0.000 1.135 234 A HN 0.719 nan 8.150 nan 0.000 0.483 235 Q N 1.028 120.845 119.800 0.029 0.000 2.302 235 Q HA -0.022 4.318 4.340 -0.000 0.000 0.202 235 Q C 0.473 176.464 176.000 -0.015 0.000 0.936 235 Q CA 0.524 56.331 55.803 0.006 0.000 0.886 235 Q CB 0.024 28.765 28.738 0.004 0.000 0.986 235 Q HN 0.791 nan 8.270 nan 0.000 0.487 236 K N 1.435 121.828 120.400 -0.012 0.000 2.157 236 K HA -0.159 4.161 4.320 -0.000 0.000 0.248 236 K C 0.328 176.904 176.600 -0.040 0.000 1.066 236 K CA 1.261 57.534 56.287 -0.023 0.000 0.756 236 K CB -0.194 32.296 32.500 -0.016 0.000 1.045 236 K HN 0.308 nan 8.250 nan 0.000 0.541 237 D N 1.797 122.168 120.400 -0.049 0.000 2.348 237 D HA 0.072 4.712 4.640 -0.000 0.000 0.259 237 D C -1.612 174.642 176.300 -0.078 0.000 1.296 237 D CA -1.420 52.536 54.000 -0.074 0.000 0.931 237 D CB -0.230 40.520 40.800 -0.085 0.000 1.067 237 D HN 0.211 nan 8.370 nan 0.000 0.503 238 P HA -0.171 nan 4.420 nan 0.000 0.218 238 P C 1.813 179.062 177.300 -0.084 0.000 1.148 238 P CA 0.500 63.547 63.100 -0.089 0.000 0.822 238 P CB 0.328 31.948 31.700 -0.133 0.000 0.784 239 V N 0.399 120.244 119.914 -0.116 0.000 2.407 239 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 239 V C 2.529 178.574 176.094 -0.082 0.000 1.055 239 V CA 2.553 64.780 62.300 -0.121 0.000 1.049 239 V CB -1.866 29.782 31.823 -0.292 0.000 0.662 239 V HN 0.205 nan 8.190 nan 0.000 0.455 240 T N -0.100 114.403 114.554 -0.086 0.000 2.904 240 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 240 T C 1.821 176.508 174.700 -0.021 0.000 1.059 240 T CA 1.218 63.289 62.100 -0.048 0.000 1.137 240 T CB -0.323 68.516 68.868 -0.048 0.000 0.879 240 T HN 0.417 nan 8.240 nan 0.000 0.467 241 N N 1.428 120.111 118.700 -0.029 0.000 2.084 241 N HA 0.024 4.764 4.740 -0.000 0.000 0.190 241 N C 1.897 177.397 175.510 -0.015 0.000 1.030 241 N CA 1.024 54.064 53.050 -0.016 0.000 0.849 241 N CB -0.420 38.057 38.487 -0.017 0.000 1.012 241 N HN 0.383 nan 8.380 nan 0.000 0.423 242 I N 0.634 121.186 120.570 -0.031 0.000 2.226 242 I HA -0.279 3.890 4.170 -0.000 0.000 0.245 242 I C 2.281 178.407 176.117 0.015 0.000 1.100 242 I CA 0.747 62.021 61.300 -0.043 0.000 1.374 242 I CB -0.331 37.635 38.000 -0.056 0.000 1.057 242 I HN 0.126 nan 8.210 nan 0.000 0.413 243 C N 0.369 119.695 119.300 0.043 0.000 2.413 243 C HA -0.184 4.276 4.460 -0.000 0.000 0.276 243 C C 2.880 177.908 174.990 0.064 0.000 1.236 243 C CA 0.923 59.986 59.018 0.075 0.000 1.735 243 C CB -1.170 26.616 27.740 0.076 0.000 2.031 243 C HN 0.531 nan 8.230 nan 0.000 0.474 244 Q N 0.735 120.563 119.800 0.046 0.000 2.119 244 Q HA -0.094 4.246 4.340 -0.000 0.000 0.201 244 Q C 2.485 178.523 176.000 0.063 0.000 0.972 244 Q CA 1.659 57.494 55.803 0.054 0.000 0.847 244 Q CB -0.349 28.412 28.738 0.038 0.000 0.903 244 Q HN 0.741 nan 8.270 nan 0.000 0.433 245 A N 1.138 123.985 122.820 0.046 0.000 1.933 245 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 245 A C 2.280 179.911 177.584 0.079 0.000 1.175 245 A CA 1.543 53.611 52.037 0.053 0.000 0.628 245 A CB -0.706 18.306 19.000 0.019 0.000 0.814 245 A HN 0.391 nan 8.150 nan 0.000 0.444 246 A N -0.120 122.748 122.820 0.081 0.000 1.898 246 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 246 A C 1.813 179.433 177.584 0.059 0.000 1.181 246 A CA 2.003 54.105 52.037 0.108 0.000 0.620 246 A CB -0.731 18.369 19.000 0.167 0.000 0.819 246 A HN 0.552 nan 8.150 nan 0.000 0.442 247 D N -0.500 119.941 120.400 0.068 0.000 2.104 247 D HA -0.233 4.407 4.640 -0.000 0.000 0.194 247 D C 1.983 178.449 176.300 0.277 0.000 0.994 247 D CA 1.884 55.952 54.000 0.113 0.000 0.830 247 D CB -0.085 40.821 40.800 0.176 0.000 0.959 247 D HN 0.499 nan 8.370 nan 0.000 0.452 248 K N -0.379 120.163 120.400 0.237 0.000 2.044 248 K HA -0.231 4.089 4.320 -0.000 0.000 0.210 248 K C 2.121 178.889 176.600 0.280 0.000 1.049 248 K CA 1.364 57.801 56.287 0.250 0.000 0.927 248 K CB 0.012 32.587 32.500 0.124 0.000 0.713 248 K HN 0.068 nan 8.250 nan 0.000 0.443 249 Q N 0.622 120.525 119.800 0.171 0.000 2.172 249 Q HA -0.040 4.299 4.340 -0.000 0.000 0.200 249 Q C 2.189 178.238 176.000 0.082 0.000 0.964 249 Q CA 0.974 56.856 55.803 0.131 0.000 0.855 249 Q CB -0.164 28.636 28.738 0.103 0.000 0.918 249 Q HN 0.418 nan 8.270 nan 0.000 0.444 250 L N -0.451 120.744 121.223 -0.047 0.000 2.051 250 L HA -0.247 4.093 4.340 -0.000 0.000 0.214 250 L C 2.138 178.926 176.870 -0.137 0.000 1.076 250 L CA 1.430 56.048 54.840 -0.370 0.000 0.758 250 L CB -0.605 40.814 42.059 -1.066 0.000 0.890 250 L HN 0.157 nan 8.230 nan 0.000 0.433 251 F N 0.020 120.074 119.950 0.173 0.000 2.084 251 F HA -0.208 4.319 4.527 -0.000 0.000 0.296 251 F C 2.803 178.707 175.800 0.173 0.000 1.111 251 F CA 1.832 59.996 58.000 0.273 0.000 1.224 251 F CB -1.275 37.856 39.000 0.218 0.000 0.991 251 F HN 0.073 nan 8.300 nan 0.000 0.471 252 T N 0.437 115.185 114.554 0.324 0.000 2.720 252 T HA -0.257 4.093 4.350 -0.000 0.000 0.268 252 T C 1.944 176.763 174.700 0.198 0.000 1.037 252 T CA 1.312 63.542 62.100 0.217 0.000 1.144 252 T CB -0.893 68.070 68.868 0.158 0.000 0.864 252 T HN 0.157 nan 8.240 nan 0.000 0.444 253 L N 1.316 122.621 121.223 0.136 0.000 2.081 253 L HA -0.104 4.236 4.340 -0.000 0.000 0.212 253 L C 2.461 179.460 176.870 0.214 0.000 1.080 253 L CA 1.462 56.371 54.840 0.114 0.000 0.754 253 L CB -0.594 41.471 42.059 0.010 0.000 0.893 253 L HN 0.135 nan 8.230 nan 0.000 0.433 254 V N -0.959 119.066 119.914 0.186 0.000 2.323 254 V HA -0.195 3.924 4.120 -0.000 0.000 0.244 254 V C 2.609 178.807 176.094 0.173 0.000 1.041 254 V CA 1.518 63.931 62.300 0.188 0.000 1.025 254 V CB -0.646 31.306 31.823 0.215 0.000 0.656 254 V HN 0.379 nan 8.190 nan 0.000 0.451 255 E N -0.520 119.794 120.200 0.190 0.000 2.086 255 E HA -0.293 4.057 4.350 -0.000 0.000 0.200 255 E C 1.724 178.404 176.600 0.134 0.000 1.012 255 E CA 1.968 58.460 56.400 0.154 0.000 0.812 255 E CB -0.537 29.258 29.700 0.159 0.000 0.743 255 E HN 0.758 nan 8.360 nan 0.000 0.453 256 W N 1.053 122.345 121.300 -0.013 0.000 2.333 256 W HA -0.245 4.414 4.660 -0.000 0.000 0.316 256 W C 2.310 178.747 176.519 -0.136 0.000 1.215 256 W CA 2.880 60.187 57.345 -0.062 0.000 1.278 256 W CB -0.641 28.776 29.460 -0.073 0.000 1.154 256 W HN 0.078 nan 8.180 nan 0.000 0.486 257 A N 0.635 123.368 122.820 -0.146 0.000 1.858 257 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 257 A C 1.933 179.174 177.584 -0.573 0.000 1.190 257 A CA 2.190 53.781 52.037 -0.743 0.000 0.617 257 A CB -1.020 17.494 19.000 -0.811 0.000 0.827 257 A HN 0.355 nan 8.150 nan 0.000 0.443 258 K N -0.745 119.594 120.400 -0.102 0.000 2.293 258 K HA -0.154 4.165 4.320 -0.000 0.000 0.204 258 K C 1.963 178.550 176.600 -0.023 0.000 1.045 258 K CA 1.495 57.845 56.287 0.104 0.000 0.933 258 K CB -0.148 32.425 32.500 0.121 0.000 0.736 258 K HN 0.368 nan 8.250 nan 0.000 0.463 259 R N 0.158 120.552 120.500 -0.175 0.000 2.300 259 R HA 0.087 4.427 4.340 -0.000 0.000 0.199 259 R C -0.066 176.071 176.300 -0.272 0.000 0.920 259 R CA 0.040 56.027 56.100 -0.188 0.000 1.046 259 R CB 0.316 30.510 30.300 -0.176 0.000 0.984 259 R HN 0.047 nan 8.270 nan 0.000 0.493 260 I N 3.066 123.400 120.570 -0.394 0.000 2.452 260 I HA 0.152 4.322 4.170 -0.000 0.000 0.287 260 I C -2.116 173.960 176.117 -0.069 0.000 1.079 260 I CA -3.521 57.576 61.300 -0.338 0.000 1.387 260 I CB 0.312 37.968 38.000 -0.572 0.000 1.404 260 I HN -0.315 nan 8.210 nan 0.000 0.522 261 P HA -0.089 nan 4.420 nan 0.000 0.259 261 P C 0.280 177.524 177.300 -0.094 0.000 1.155 261 P CA 0.909 63.877 63.100 -0.220 0.000 0.759 261 P CB 0.026 31.608 31.700 -0.198 0.000 0.753 262 H N -0.230 118.906 119.070 0.109 0.000 3.898 262 H HA -0.237 4.319 4.556 -0.000 0.000 0.171 262 H C 1.131 176.575 175.328 0.194 0.000 0.920 262 H CA 1.181 57.285 56.048 0.093 0.000 1.238 262 H CB -2.143 27.619 29.762 0.001 0.000 0.997 262 H HN 0.450 nan 8.280 nan 0.000 0.380 263 F N 2.904 122.974 119.950 0.200 0.000 2.095 263 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 263 F C 2.619 178.489 175.800 0.117 0.000 1.104 263 F CA 2.503 60.630 58.000 0.211 0.000 1.232 263 F CB -0.172 38.848 39.000 0.033 0.000 0.987 263 F HN 0.267 nan 8.300 nan 0.000 0.475 264 T N -2.902 111.676 114.554 0.040 0.000 3.148 264 T HA 0.027 4.377 4.350 -0.000 0.000 0.253 264 T C 1.189 175.843 174.700 -0.076 0.000 1.134 264 T CA 0.623 62.669 62.100 -0.088 0.000 1.051 264 T CB -0.280 68.602 68.868 0.023 0.000 0.959 264 T HN 0.138 nan 8.240 nan 0.000 0.525 265 E N 0.588 120.772 120.200 -0.027 0.000 2.489 265 E HA 0.342 4.692 4.350 -0.000 0.000 0.193 265 E C 0.298 176.866 176.600 -0.054 0.000 1.057 265 E CA -0.091 56.301 56.400 -0.012 0.000 0.866 265 E CB -0.140 29.590 29.700 0.050 0.000 0.916 265 E HN 0.593 nan 8.360 nan 0.000 0.500 266 L N 1.828 122.977 121.223 -0.125 0.000 2.395 266 L HA 0.243 4.583 4.340 -0.000 0.000 0.269 266 L C -1.953 174.849 176.870 -0.114 0.000 1.133 266 L CA -2.200 52.567 54.840 -0.120 0.000 0.812 266 L CB 0.277 42.238 42.059 -0.164 0.000 1.125 266 L HN -0.166 nan 8.230 nan 0.000 0.452 267 P HA -0.141 nan 4.420 nan 0.000 0.257 267 P C 0.659 177.913 177.300 -0.076 0.000 1.153 267 P CA 0.250 63.317 63.100 -0.055 0.000 0.762 267 P CB 0.347 32.027 31.700 -0.032 0.000 0.743 268 L N 5.231 126.412 121.223 -0.070 0.000 2.085 268 L HA -0.350 3.990 4.340 -0.000 0.000 0.218 268 L C 2.466 179.315 176.870 -0.035 0.000 1.080 268 L CA 2.994 57.796 54.840 -0.063 0.000 0.776 268 L CB -1.281 40.757 42.059 -0.035 0.000 0.891 268 L HN 0.460 nan 8.230 nan 0.000 0.437 269 E N -1.208 118.982 120.200 -0.017 0.000 2.268 269 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 269 E C 1.790 178.397 176.600 0.012 0.000 0.995 269 E CA 1.437 57.839 56.400 0.004 0.000 0.836 269 E CB -0.835 28.869 29.700 0.006 0.000 0.763 269 E HN 0.709 nan 8.360 nan 0.000 0.491 270 D N -0.035 120.360 120.400 -0.008 0.000 2.194 270 D HA -0.060 4.580 4.640 -0.000 0.000 0.204 270 D C 2.152 178.461 176.300 0.015 0.000 0.964 270 D CA 0.960 54.965 54.000 0.009 0.000 0.846 270 D CB -0.139 40.661 40.800 -0.001 0.000 0.962 270 D HN 0.581 nan 8.370 nan 0.000 0.490 271 Q N 0.169 119.920 119.800 -0.081 0.000 2.124 271 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 271 Q C 2.242 178.354 176.000 0.187 0.000 0.977 271 Q CA 0.874 56.626 55.803 -0.086 0.000 0.850 271 Q CB 0.086 28.634 28.738 -0.316 0.000 0.901 271 Q HN 0.174 nan 8.270 nan 0.000 0.429 272 V N 0.944 120.923 119.914 0.109 0.000 2.358 272 V HA -0.236 3.883 4.120 -0.000 0.000 0.246 272 V C 2.130 178.306 176.094 0.137 0.000 1.047 272 V CA 1.463 63.839 62.300 0.127 0.000 1.035 272 V CB -0.402 31.468 31.823 0.079 0.000 0.658 272 V HN 0.317 nan 8.190 nan 0.000 0.452 273 I N -0.427 120.210 120.570 0.113 0.000 2.179 273 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 273 I C 2.323 178.525 176.117 0.141 0.000 1.088 273 I CA 1.532 62.898 61.300 0.110 0.000 1.357 273 I CB -0.259 37.790 38.000 0.082 0.000 1.051 273 I HN 0.248 nan 8.210 nan 0.000 0.409 274 L N 0.036 121.368 121.223 0.182 0.000 1.989 274 L HA -0.249 4.091 4.340 -0.000 0.000 0.211 274 L C 2.545 179.530 176.870 0.191 0.000 1.071 274 L CA 1.495 56.458 54.840 0.205 0.000 0.749 274 L CB -0.686 41.557 42.059 0.308 0.000 0.890 274 L HN 0.258 nan 8.230 nan 0.000 0.431 275 L N -0.144 121.222 121.223 0.239 0.000 2.083 275 L HA -0.238 4.102 4.340 -0.000 0.000 0.209 275 L C 3.296 180.313 176.870 0.245 0.000 1.083 275 L CA 1.618 56.584 54.840 0.211 0.000 0.752 275 L CB -0.745 41.446 42.059 0.221 0.000 0.899 275 L HN 0.283 nan 8.230 nan 0.000 0.433 276 R N -0.060 120.575 120.500 0.225 0.000 2.193 276 R HA 0.174 4.514 4.340 -0.000 0.000 0.213 276 R C 2.092 178.571 176.300 0.297 0.000 1.055 276 R CA 1.218 57.483 56.100 0.276 0.000 0.995 276 R CB -1.189 29.214 30.300 0.172 0.000 0.893 276 R HN 0.474 nan 8.270 nan 0.000 0.459 277 A N -0.437 122.483 122.820 0.167 0.000 2.095 277 A HA 0.354 4.673 4.320 -0.000 0.000 0.212 277 A C 2.412 179.987 177.584 -0.016 0.000 1.162 277 A CA 1.054 53.134 52.037 0.071 0.000 0.753 277 A CB -0.063 18.971 19.000 0.057 0.000 0.840 277 A HN 0.596 nan 8.150 nan 0.000 0.468 278 G N -1.108 107.702 108.800 0.017 0.000 2.939 278 G HA2 0.044 4.004 3.960 -0.000 0.000 0.216 278 G HA3 0.044 4.004 3.960 -0.000 0.000 0.216 278 G C 1.318 176.141 174.900 -0.128 0.000 1.125 278 G CA 0.517 45.578 45.100 -0.065 0.000 0.766 278 G HN 0.710 nan 8.290 nan 0.000 0.541 279 W N 3.491 124.748 121.300 -0.071 0.000 2.318 279 W HA -0.262 4.398 4.660 -0.000 0.000 0.313 279 W C 1.622 178.079 176.519 -0.104 0.000 1.221 279 W CA 1.409 58.689 57.345 -0.108 0.000 1.266 279 W CB -0.996 28.384 29.460 -0.133 0.000 1.150 279 W HN 0.303 nan 8.180 nan 0.000 0.496 280 N N 1.322 119.154 118.700 -1.447 0.000 2.142 280 N HA -0.236 4.504 4.740 -0.000 0.000 0.186 280 N C 1.475 176.660 175.510 -0.543 0.000 1.023 280 N CA 2.089 54.363 53.050 -1.294 0.000 0.852 280 N CB -1.198 36.423 38.487 -1.443 0.000 0.998 280 N HN 0.450 nan 8.380 nan 0.000 0.424 281 E N -0.079 119.867 120.200 -0.424 0.000 2.072 281 E HA -0.003 4.346 4.350 -0.000 0.000 0.190 281 E C 1.829 178.261 176.600 -0.280 0.000 0.982 281 E CA 0.325 56.546 56.400 -0.298 0.000 0.803 281 E CB -0.012 29.548 29.700 -0.234 0.000 0.755 281 E HN 0.087 nan 8.360 nan 0.000 0.453 282 L N 0.774 121.839 121.223 -0.262 0.000 2.043 282 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 282 L C 2.156 178.855 176.870 -0.286 0.000 1.075 282 L CA 1.640 56.303 54.840 -0.296 0.000 0.752 282 L CB -0.814 41.080 42.059 -0.275 0.000 0.891 282 L HN 0.224 nan 8.230 nan 0.000 0.432 283 L N -1.797 119.320 121.223 -0.177 0.000 2.127 283 L HA -0.112 4.227 4.340 -0.000 0.000 0.203 283 L C 2.432 179.212 176.870 -0.150 0.000 1.080 283 L CA 0.610 55.414 54.840 -0.061 0.000 0.768 283 L CB -0.229 41.914 42.059 0.139 0.000 0.924 283 L HN 0.168 nan 8.230 nan 0.000 0.444 284 I N 0.429 120.830 120.570 -0.282 0.000 2.248 284 I HA -0.335 3.835 4.170 -0.000 0.000 0.248 284 I C 2.737 178.355 176.117 -0.831 0.000 1.107 284 I CA 1.454 62.325 61.300 -0.715 0.000 1.373 284 I CB -0.393 37.346 38.000 -0.436 0.000 1.055 284 I HN 0.215 nan 8.210 nan 0.000 0.418 285 A N 0.615 123.148 122.820 -0.478 0.000 1.968 285 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 285 A C 2.430 179.811 177.584 -0.339 0.000 1.169 285 A CA 1.522 53.332 52.037 -0.379 0.000 0.638 285 A CB -1.233 17.593 19.000 -0.289 0.000 0.812 285 A HN 0.451 nan 8.150 nan 0.000 0.446 286 G N 0.119 108.730 108.800 -0.315 0.000 2.433 286 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.216 286 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.216 286 G C 1.355 176.224 174.900 -0.051 0.000 1.186 286 G CA 1.332 46.325 45.100 -0.177 0.000 0.779 286 G HN 0.796 nan 8.290 nan 0.000 0.543 287 F N 0.929 120.850 119.950 -0.048 0.000 2.512 287 F HA 0.309 4.836 4.527 -0.000 0.000 0.296 287 F C 2.412 178.176 175.800 -0.060 0.000 1.110 287 F CA 0.759 58.738 58.000 -0.035 0.000 1.446 287 F CB -0.522 38.457 39.000 -0.036 0.000 1.092 287 F HN 0.037 nan 8.300 nan 0.000 0.554 288 S N -0.035 115.405 115.700 -0.434 0.000 2.382 288 S HA -0.215 4.255 4.470 -0.000 0.000 0.228 288 S C 2.012 176.559 174.600 -0.088 0.000 1.027 288 S CA 1.411 59.453 58.200 -0.263 0.000 0.991 288 S CB -0.820 62.147 63.200 -0.389 0.000 0.823 288 S HN 0.642 nan 8.310 nan 0.000 0.469 289 H N 1.452 120.435 119.070 -0.145 0.000 2.372 289 H HA 0.117 4.673 4.556 -0.000 0.000 0.301 289 H C 2.443 177.758 175.328 -0.023 0.000 1.065 289 H CA 1.369 57.369 56.048 -0.080 0.000 1.364 289 H CB -0.079 29.634 29.762 -0.083 0.000 1.406 289 H HN 0.261 nan 8.280 nan 0.000 0.521 290 R N 0.364 120.916 120.500 0.086 0.000 2.139 290 R HA -0.087 4.253 4.340 -0.000 0.000 0.243 290 R C 2.050 178.333 176.300 -0.028 0.000 1.145 290 R CA 1.645 57.781 56.100 0.060 0.000 0.976 290 R CB -0.063 30.320 30.300 0.138 0.000 0.866 290 R HN 0.106 nan 8.270 nan 0.000 0.449 291 S N 0.965 116.649 115.700 -0.025 0.000 2.561 291 S HA -0.022 4.448 4.470 -0.000 0.000 0.225 291 S C 1.686 176.231 174.600 -0.093 0.000 0.977 291 S CA 0.766 58.932 58.200 -0.056 0.000 0.926 291 S CB -0.310 62.882 63.200 -0.013 0.000 0.769 291 S HN 0.540 nan 8.310 nan 0.000 0.533 292 I N -1.586 118.897 120.570 -0.146 0.000 2.315 292 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 292 I C 1.983 178.046 176.117 -0.090 0.000 1.125 292 I CA 1.457 62.671 61.300 -0.144 0.000 1.392 292 I CB -0.417 37.452 38.000 -0.219 0.000 1.065 292 I HN 0.188 nan 8.210 nan 0.000 0.424 293 M N 1.623 121.175 119.600 -0.079 0.000 2.446 293 M HA 0.160 4.640 4.480 -0.000 0.000 0.263 293 M C 1.176 177.461 176.300 -0.024 0.000 1.066 293 M CA 0.978 56.256 55.300 -0.037 0.000 1.087 293 M CB -0.785 31.807 32.600 -0.013 0.000 1.406 293 M HN 0.545 nan 8.290 nan 0.000 0.459 294 A N -0.391 122.411 122.820 -0.030 0.000 2.298 294 A HA 0.597 4.917 4.320 -0.000 0.000 0.302 294 A C -0.021 177.588 177.584 0.042 0.000 1.177 294 A CA -0.642 51.413 52.037 0.031 0.000 0.912 294 A CB 0.718 19.763 19.000 0.074 0.000 1.331 294 A HN 0.187 nan 8.150 nan 0.000 0.504 295 K N -0.160 120.301 120.400 0.101 0.000 2.443 295 K HA 0.298 4.618 4.320 -0.000 0.000 0.252 295 K C -1.145 175.528 176.600 0.121 0.000 0.933 295 K CA -0.418 55.919 56.287 0.082 0.000 0.792 295 K CB 1.059 33.607 32.500 0.081 0.000 1.185 295 K HN 0.676 nan 8.250 nan 0.000 0.425 296 D N 1.145 121.578 120.400 0.054 0.000 2.845 296 D HA -0.207 4.433 4.640 -0.000 0.000 0.229 296 D C -0.057 176.206 176.300 -0.061 0.000 1.170 296 D CA 1.766 55.764 54.000 -0.003 0.000 0.717 296 D CB -0.614 40.182 40.800 -0.006 0.000 1.073 296 D HN 0.799 nan 8.370 nan 0.000 0.424 297 G N -0.795 108.006 108.800 0.001 0.000 2.725 297 G HA2 0.704 4.664 3.960 -0.000 0.000 0.288 297 G HA3 0.704 4.664 3.960 -0.000 0.000 0.288 297 G C -0.422 174.370 174.900 -0.180 0.000 1.399 297 G CA -0.624 44.407 45.100 -0.114 0.000 0.859 297 G HN 0.241 nan 8.290 nan 0.000 0.479 298 I N -2.147 118.299 120.570 -0.207 0.000 2.797 298 I HA 0.763 4.933 4.170 -0.000 0.000 0.307 298 I C -1.141 174.830 176.117 -0.243 0.000 1.033 298 I CA -1.333 59.847 61.300 -0.200 0.000 1.071 298 I CB 2.252 40.124 38.000 -0.214 0.000 1.255 298 I HN 0.235 nan 8.210 nan 0.000 0.445 299 L N 4.995 126.113 121.223 -0.176 0.000 2.294 299 L HA 0.428 4.768 4.340 -0.000 0.000 0.283 299 L C -0.673 176.193 176.870 -0.006 0.000 1.015 299 L CA -0.733 53.974 54.840 -0.221 0.000 0.831 299 L CB 1.339 43.131 42.059 -0.444 0.000 1.217 299 L HN 0.455 nan 8.230 nan 0.000 0.420 300 L N 2.157 123.413 121.223 0.054 0.000 2.418 300 L HA 0.315 4.655 4.340 -0.000 0.000 0.265 300 L C 1.398 178.380 176.870 0.186 0.000 1.143 300 L CA 0.452 55.327 54.840 0.057 0.000 0.809 300 L CB 1.056 43.127 42.059 0.021 0.000 1.124 300 L HN 0.667 nan 8.230 nan 0.000 0.456 301 A N 0.709 123.610 122.820 0.135 0.000 2.172 301 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 301 A C 1.616 179.257 177.584 0.095 0.000 1.154 301 A CA 1.530 53.646 52.037 0.132 0.000 0.701 301 A CB -0.911 18.154 19.000 0.109 0.000 0.789 301 A HN 0.861 nan 8.150 nan 0.000 0.465 302 T N -4.700 109.908 114.554 0.090 0.000 3.129 302 T HA 0.408 4.758 4.350 -0.000 0.000 0.251 302 T C 1.286 176.017 174.700 0.052 0.000 1.117 302 T CA 0.978 63.112 62.100 0.057 0.000 1.034 302 T CB 0.049 68.948 68.868 0.051 0.000 0.968 302 T HN 1.564 nan 8.240 nan 0.000 0.526 303 G N 0.931 109.784 108.800 0.089 0.000 2.157 303 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.239 303 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.239 303 G C -0.155 174.889 174.900 0.240 0.000 0.982 303 G CA -0.045 45.059 45.100 0.007 0.000 0.650 303 G HN 0.605 nan 8.290 nan 0.000 0.527 304 L N 0.838 122.231 121.223 0.283 0.000 2.360 304 L HA 0.635 4.975 4.340 -0.000 0.000 0.271 304 L C 0.463 177.505 176.870 0.286 0.000 1.057 304 L CA -1.228 53.762 54.840 0.250 0.000 0.803 304 L CB 1.576 43.710 42.059 0.124 0.000 1.207 304 L HN 0.300 nan 8.230 nan 0.000 0.445 305 H N 2.160 121.305 119.070 0.125 0.000 2.505 305 H HA 0.500 5.056 4.556 -0.000 0.000 0.338 305 H C -1.771 173.590 175.328 0.055 0.000 1.057 305 H CA -0.529 55.535 56.048 0.025 0.000 1.202 305 H CB 1.923 31.689 29.762 0.008 0.000 1.466 305 H HN 0.266 nan 8.280 nan 0.000 0.499 306 V N 6.496 126.222 119.914 -0.314 0.000 2.409 306 V HA 0.129 4.248 4.120 -0.000 0.000 0.291 306 V C 0.460 176.399 176.094 -0.259 0.000 1.020 306 V CA -0.787 61.419 62.300 -0.156 0.000 0.848 306 V CB 1.190 32.973 31.823 -0.066 0.000 0.990 306 V HN 0.781 nan 8.190 nan 0.000 0.430 307 H N 5.145 124.122 119.070 -0.154 0.000 2.562 307 H HA 0.218 4.773 4.556 -0.000 0.000 0.352 307 H C 1.361 176.583 175.328 -0.177 0.000 1.125 307 H CA -0.176 55.861 56.048 -0.018 0.000 1.379 307 H CB 1.338 31.181 29.762 0.135 0.000 1.464 307 H HN 0.769 nan 8.280 nan 0.000 0.563 308 R N 1.414 121.562 120.500 -0.587 0.000 2.105 308 R HA -0.149 4.190 4.340 -0.000 0.000 0.239 308 R C 1.869 178.067 176.300 -0.170 0.000 1.135 308 R CA 1.754 57.611 56.100 -0.405 0.000 0.967 308 R CB -0.499 29.792 30.300 -0.015 0.000 0.861 308 R HN 0.546 nan 8.270 nan 0.000 0.442 309 S N 0.947 116.727 115.700 0.134 0.000 2.374 309 S HA -0.241 4.229 4.470 -0.000 0.000 0.227 309 S C 2.214 176.849 174.600 0.057 0.000 1.037 309 S CA 1.525 59.836 58.200 0.186 0.000 1.024 309 S CB -0.518 62.838 63.200 0.260 0.000 0.861 309 S HN 0.547 nan 8.310 nan 0.000 0.456 310 S N 1.969 117.669 115.700 -0.001 0.000 2.414 310 S HA 0.197 4.667 4.470 -0.000 0.000 0.227 310 S C 2.065 176.528 174.600 -0.228 0.000 1.022 310 S CA 0.836 58.986 58.200 -0.083 0.000 0.958 310 S CB -0.758 62.414 63.200 -0.046 0.000 0.797 310 S HN 0.761 nan 8.310 nan 0.000 0.493 311 A N 0.622 123.152 122.820 -0.483 0.000 1.930 311 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 311 A C 1.861 179.201 177.584 -0.406 0.000 1.175 311 A CA 1.731 53.381 52.037 -0.646 0.000 0.627 311 A CB -1.171 16.947 19.000 -1.470 0.000 0.815 311 A HN 0.733 nan 8.150 nan 0.000 0.443 312 H N -1.108 117.815 119.070 -0.245 0.000 2.293 312 H HA -0.128 4.428 4.556 -0.000 0.000 0.300 312 H C 2.290 177.568 175.328 -0.085 0.000 1.082 312 H CA 2.005 57.981 56.048 -0.120 0.000 1.308 312 H CB -0.117 29.601 29.762 -0.074 0.000 1.375 312 H HN 0.585 nan 8.280 nan 0.000 0.495 313 Q N -0.110 119.713 119.800 0.037 0.000 2.173 313 Q HA -0.179 4.161 4.340 -0.000 0.000 0.208 313 Q C 1.836 177.819 176.000 -0.028 0.000 0.989 313 Q CA 1.466 57.271 55.803 0.003 0.000 0.872 313 Q CB -0.113 28.618 28.738 -0.012 0.000 0.909 313 Q HN 0.529 nan 8.270 nan 0.000 0.420 314 A N -0.721 122.055 122.820 -0.074 0.000 2.259 314 A HA 0.284 4.604 4.320 -0.000 0.000 0.208 314 A C 1.312 178.857 177.584 -0.065 0.000 1.201 314 A CA 0.676 52.662 52.037 -0.084 0.000 0.824 314 A CB -0.591 18.332 19.000 -0.128 0.000 0.838 314 A HN 0.553 nan 8.150 nan 0.000 0.485 315 G N -1.040 107.731 108.800 -0.048 0.000 2.187 315 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.261 315 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.261 315 G C 0.699 175.564 174.900 -0.059 0.000 1.000 315 G CA 0.971 46.058 45.100 -0.022 0.000 0.718 315 G HN 1.663 nan 8.290 nan 0.000 0.519 316 V N -2.573 117.251 119.914 -0.149 0.000 3.043 316 V HA 0.689 4.809 4.120 -0.000 0.000 0.357 316 V C 1.898 177.833 176.094 -0.265 0.000 1.372 316 V CA 0.911 63.080 62.300 -0.218 0.000 1.214 316 V CB 0.034 31.735 31.823 -0.205 0.000 1.224 316 V HN 0.638 nan 8.190 nan 0.000 0.507 317 G N 1.608 110.142 108.800 -0.444 0.000 2.442 317 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 317 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 317 G C 1.296 175.927 174.900 -0.448 0.000 1.141 317 G CA 1.786 46.280 45.100 -1.010 0.000 0.763 317 G HN 0.511 nan 8.290 nan 0.000 0.554 318 T N 0.979 115.446 114.554 -0.144 0.000 2.777 318 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 318 T C 2.240 176.967 174.700 0.046 0.000 1.040 318 T CA 0.972 63.087 62.100 0.024 0.000 1.141 318 T CB -0.086 68.816 68.868 0.057 0.000 0.868 318 T HN 0.163 nan 8.240 nan 0.000 0.444 319 I N 0.755 121.354 120.570 0.048 0.000 2.439 319 I HA 0.067 4.237 4.170 -0.000 0.000 0.251 319 I C 1.781 177.941 176.117 0.071 0.000 1.139 319 I CA 0.378 61.719 61.300 0.070 0.000 1.438 319 I CB -0.654 37.414 38.000 0.113 0.000 1.085 319 I HN 0.139 nan 8.210 nan 0.000 0.427 320 F N 1.321 121.206 119.950 -0.108 0.000 2.126 320 F HA -0.266 4.261 4.527 -0.000 0.000 0.299 320 F C 2.173 177.940 175.800 -0.055 0.000 1.096 320 F CA 2.025 59.968 58.000 -0.095 0.000 1.255 320 F CB -0.282 38.612 39.000 -0.177 0.000 0.997 320 F HN 0.136 nan 8.300 nan 0.000 0.479 321 D N -0.545 119.950 120.400 0.157 0.000 2.224 321 D HA -0.083 4.557 4.640 -0.000 0.000 0.205 321 D C 2.343 178.647 176.300 0.007 0.000 0.965 321 D CA 0.758 54.823 54.000 0.110 0.000 0.852 321 D CB -0.222 40.684 40.800 0.176 0.000 0.947 321 D HN 0.310 nan 8.370 nan 0.000 0.494 322 R N 0.043 120.541 120.500 -0.003 0.000 2.115 322 R HA -0.006 4.334 4.340 -0.000 0.000 0.226 322 R C 2.131 178.386 176.300 -0.075 0.000 1.100 322 R CA 0.406 56.489 56.100 -0.027 0.000 0.980 322 R CB 0.006 30.297 30.300 -0.014 0.000 0.875 322 R HN 0.076 nan 8.270 nan 0.000 0.445 323 V N 1.204 121.047 119.914 -0.118 0.000 2.667 323 V HA -0.159 3.961 4.120 -0.000 0.000 0.252 323 V C 2.107 178.092 176.094 -0.182 0.000 1.065 323 V CA 1.344 63.544 62.300 -0.167 0.000 1.083 323 V CB -0.253 31.447 31.823 -0.205 0.000 0.692 323 V HN 0.280 nan 8.190 nan 0.000 0.468 324 L N 0.208 121.322 121.223 -0.181 0.000 2.127 324 L HA -0.076 4.264 4.340 -0.000 0.000 0.203 324 L C 2.773 179.588 176.870 -0.090 0.000 1.080 324 L CA 1.907 56.658 54.840 -0.148 0.000 0.768 324 L CB -0.824 41.167 42.059 -0.113 0.000 0.924 324 L HN 0.557 nan 8.230 nan 0.000 0.444 325 T N -3.295 111.220 114.554 -0.065 0.000 2.852 325 T HA -0.072 4.278 4.350 -0.000 0.000 0.256 325 T C 1.566 176.232 174.700 -0.056 0.000 1.038 325 T CA 0.614 62.687 62.100 -0.045 0.000 1.141 325 T CB -0.215 68.639 68.868 -0.023 0.000 0.869 325 T HN 0.270 nan 8.240 nan 0.000 0.439 326 E N 0.308 120.469 120.200 -0.064 0.000 2.358 326 E HA 0.113 4.463 4.350 -0.000 0.000 0.195 326 E C 1.210 177.757 176.600 -0.088 0.000 1.010 326 E CA 0.358 56.715 56.400 -0.071 0.000 0.856 326 E CB 0.135 29.794 29.700 -0.070 0.000 0.795 326 E HN 0.300 nan 8.360 nan 0.000 0.504 327 L N -1.368 119.792 121.223 -0.105 0.000 2.920 327 L HA 0.049 4.389 4.340 -0.000 0.000 0.168 327 L C 1.964 178.769 176.870 -0.108 0.000 1.141 327 L CA 0.455 55.223 54.840 -0.119 0.000 0.859 327 L CB -0.789 41.169 42.059 -0.169 0.000 1.398 327 L HN -0.104 nan 8.230 nan 0.000 0.517 328 V N 0.836 120.677 119.914 -0.121 0.000 2.231 328 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 328 V C 2.728 178.770 176.094 -0.086 0.000 1.054 328 V CA 2.114 64.348 62.300 -0.110 0.000 1.015 328 V CB -1.214 30.538 31.823 -0.118 0.000 0.638 328 V HN 0.493 nan 8.190 nan 0.000 0.444 329 A N -0.581 122.195 122.820 -0.074 0.000 1.908 329 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 329 A C 2.297 179.850 177.584 -0.052 0.000 1.181 329 A CA 2.079 54.083 52.037 -0.055 0.000 0.627 329 A CB -0.469 18.505 19.000 -0.043 0.000 0.818 329 A HN 0.561 nan 8.150 nan 0.000 0.445 330 K N -1.061 119.306 120.400 -0.056 0.000 2.097 330 K HA -0.022 4.298 4.320 -0.000 0.000 0.205 330 K C 2.064 178.636 176.600 -0.046 0.000 1.050 330 K CA 1.479 57.736 56.287 -0.051 0.000 0.938 330 K CB -0.274 32.193 32.500 -0.055 0.000 0.718 330 K HN 0.533 nan 8.250 nan 0.000 0.442 331 M N 0.082 119.654 119.600 -0.047 0.000 2.175 331 M HA -0.137 4.343 4.480 -0.000 0.000 0.264 331 M C 2.382 178.660 176.300 -0.038 0.000 1.063 331 M CA 1.357 56.645 55.300 -0.021 0.000 1.119 331 M CB -0.180 32.421 32.600 0.000 0.000 1.377 331 M HN 0.086 nan 8.290 nan 0.000 0.415 332 R N 1.026 121.489 120.500 -0.062 0.000 2.062 332 R HA -0.137 4.203 4.340 -0.000 0.000 0.229 332 R C 1.942 178.220 176.300 -0.037 0.000 1.128 332 R CA 2.129 58.193 56.100 -0.061 0.000 0.960 332 R CB -0.661 29.601 30.300 -0.064 0.000 0.855 332 R HN 0.439 nan 8.270 nan 0.000 0.432 333 D N 1.204 121.583 120.400 -0.034 0.000 2.144 333 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 333 D C 1.834 178.117 176.300 -0.030 0.000 0.984 333 D CA 1.639 55.623 54.000 -0.027 0.000 0.834 333 D CB -0.433 40.350 40.800 -0.027 0.000 0.955 333 D HN 0.602 nan 8.370 nan 0.000 0.465 334 M N -2.703 116.874 119.600 -0.039 0.000 2.428 334 M HA 0.309 4.789 4.480 -0.000 0.000 0.239 334 M C 0.298 176.559 176.300 -0.065 0.000 1.121 334 M CA 0.231 55.496 55.300 -0.059 0.000 1.019 334 M CB 0.126 32.683 32.600 -0.073 0.000 1.485 334 M HN -0.056 nan 8.290 nan 0.000 0.484 335 K N 2.079 122.464 120.400 -0.025 0.000 3.148 335 K HA -0.137 4.183 4.320 -0.000 0.000 0.267 335 K C -0.175 176.446 176.600 0.035 0.000 0.996 335 K CA 0.535 56.829 56.287 0.013 0.000 0.737 335 K CB -1.597 30.923 32.500 0.034 0.000 1.308 335 K HN 0.685 nan 8.250 nan 0.000 0.470 336 M N 2.205 121.836 119.600 0.052 0.000 2.290 336 M HA -0.081 4.399 4.480 -0.000 0.000 0.356 336 M C 0.661 177.106 176.300 0.241 0.000 1.448 336 M CA 0.840 56.202 55.300 0.103 0.000 0.993 336 M CB 0.238 32.920 32.600 0.137 0.000 1.934 336 M HN 0.280 nan 8.290 nan 0.000 0.461 337 D N 4.655 125.173 120.400 0.197 0.000 2.549 337 D HA 0.289 4.929 4.640 -0.000 0.000 0.270 337 D C 0.220 176.555 176.300 0.059 0.000 1.181 337 D CA -0.524 53.608 54.000 0.221 0.000 1.070 337 D CB 0.628 41.604 40.800 0.292 0.000 1.154 337 D HN 0.390 nan 8.370 nan 0.000 0.602 338 K N -0.916 119.515 120.400 0.052 0.000 2.228 338 K HA -0.004 4.316 4.320 -0.000 0.000 0.202 338 K C 1.818 178.380 176.600 -0.064 0.000 1.051 338 K CA 0.765 57.018 56.287 -0.057 0.000 0.960 338 K CB -0.310 32.206 32.500 0.028 0.000 0.743 338 K HN 0.502 nan 8.250 nan 0.000 0.458 339 T N 1.436 115.964 114.554 -0.043 0.000 2.821 339 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 339 T C 1.555 176.170 174.700 -0.142 0.000 1.046 339 T CA 1.306 63.305 62.100 -0.168 0.000 1.139 339 T CB 0.039 68.641 68.868 -0.443 0.000 0.871 339 T HN 0.361 nan 8.240 nan 0.000 0.454 340 E N 0.298 120.474 120.200 -0.041 0.000 2.170 340 E HA 0.068 4.418 4.350 -0.000 0.000 0.191 340 E C 2.049 178.632 176.600 -0.029 0.000 0.981 340 E CA 0.226 56.639 56.400 0.021 0.000 0.830 340 E CB -0.116 29.650 29.700 0.109 0.000 0.775 340 E HN 0.218 nan 8.360 nan 0.000 0.470 341 L N 0.920 122.072 121.223 -0.118 0.000 2.017 341 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 341 L C 2.172 178.988 176.870 -0.091 0.000 1.073 341 L CA 2.187 56.912 54.840 -0.192 0.000 0.745 341 L CB -0.813 40.971 42.059 -0.459 0.000 0.894 341 L HN 0.101 nan 8.230 nan 0.000 0.432 342 G N -1.251 107.530 108.800 -0.031 0.000 2.418 342 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 342 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 342 G C 1.590 176.578 174.900 0.145 0.000 1.158 342 G CA 1.014 46.183 45.100 0.114 0.000 0.771 342 G HN 0.544 nan 8.290 nan 0.000 0.545 343 C N 0.155 119.498 119.300 0.073 0.000 2.432 343 C HA 0.057 4.517 4.460 -0.000 0.000 0.277 343 C C 2.906 177.970 174.990 0.124 0.000 1.249 343 C CA 0.527 59.610 59.018 0.108 0.000 1.725 343 C CB -1.074 26.726 27.740 0.099 0.000 2.028 343 C HN 0.437 nan 8.230 nan 0.000 0.477 344 L N 0.103 121.368 121.223 0.070 0.000 2.046 344 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 344 L C 2.880 179.771 176.870 0.034 0.000 1.077 344 L CA 1.605 56.469 54.840 0.040 0.000 0.747 344 L CB -0.593 41.454 42.059 -0.020 0.000 0.896 344 L HN 0.366 nan 8.230 nan 0.000 0.432 345 R N -0.432 120.082 120.500 0.023 0.000 2.092 345 R HA -0.116 4.224 4.340 -0.000 0.000 0.231 345 R C 2.402 178.824 176.300 0.204 0.000 1.119 345 R CA 1.257 57.360 56.100 0.004 0.000 0.970 345 R CB -0.402 29.785 30.300 -0.188 0.000 0.864 345 R HN 0.351 nan 8.270 nan 0.000 0.440 346 A N 0.524 123.507 122.820 0.273 0.000 1.930 346 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 346 A C 2.307 179.984 177.584 0.156 0.000 1.175 346 A CA 1.145 53.272 52.037 0.150 0.000 0.627 346 A CB -0.466 18.619 19.000 0.143 0.000 0.815 346 A HN 0.111 nan 8.150 nan 0.000 0.443 347 V N -0.455 119.582 119.914 0.206 0.000 2.332 347 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 347 V C 2.566 178.757 176.094 0.161 0.000 1.055 347 V CA 2.097 64.537 62.300 0.233 0.000 1.038 347 V CB -0.638 31.309 31.823 0.207 0.000 0.651 347 V HN 0.375 nan 8.190 nan 0.000 0.450 348 V N -0.550 119.414 119.914 0.082 0.000 2.427 348 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 348 V C 2.300 178.411 176.094 0.028 0.000 1.051 348 V CA 1.965 64.283 62.300 0.030 0.000 1.048 348 V CB -0.374 31.425 31.823 -0.039 0.000 0.666 348 V HN 0.527 nan 8.190 nan 0.000 0.456 349 L N -0.241 120.979 121.223 -0.004 0.000 1.994 349 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 349 L C 1.212 178.049 176.870 -0.055 0.000 1.071 349 L CA 1.820 56.602 54.840 -0.096 0.000 0.745 349 L CB -0.533 41.353 42.059 -0.289 0.000 0.892 349 L HN 0.276 nan 8.230 nan 0.000 0.431 350 F N 1.104 121.135 119.950 0.134 0.000 2.661 350 F HA 0.138 4.665 4.527 -0.000 0.000 0.356 350 F C 0.518 176.379 175.800 0.101 0.000 1.244 350 F CA -0.594 57.483 58.000 0.128 0.000 1.290 350 F CB -0.748 38.317 39.000 0.108 0.000 1.677 350 F HN 0.180 nan 8.300 nan 0.000 0.649 351 N N 4.012 122.856 118.700 0.239 0.000 2.500 351 N HA 0.171 4.911 4.740 -0.000 0.000 0.236 351 N C -1.785 173.807 175.510 0.137 0.000 1.022 351 N CA -2.638 50.505 53.050 0.155 0.000 0.935 351 N CB 1.017 39.560 38.487 0.094 0.000 1.147 351 N HN 0.034 nan 8.380 nan 0.000 0.512 352 P HA 0.063 nan 4.420 nan 0.000 0.245 352 P C -0.297 177.043 177.300 0.068 0.000 1.212 352 P CA 0.560 63.717 63.100 0.095 0.000 0.774 352 P CB 0.527 32.276 31.700 0.083 0.000 0.999 353 D N -0.011 120.425 120.400 0.060 0.000 2.339 353 D HA 0.119 4.759 4.640 -0.000 0.000 0.217 353 D C 0.876 177.197 176.300 0.036 0.000 1.050 353 D CA 0.092 54.116 54.000 0.040 0.000 0.856 353 D CB 0.192 41.008 40.800 0.027 0.000 0.922 353 D HN 0.130 nan 8.370 nan 0.000 0.518 354 A N 1.494 124.344 122.820 0.050 0.000 2.477 354 A HA 0.103 4.423 4.320 -0.000 0.000 0.246 354 A C 0.644 178.252 177.584 0.039 0.000 1.078 354 A CA -0.210 51.854 52.037 0.046 0.000 0.770 354 A CB 0.525 19.564 19.000 0.066 0.000 1.011 354 A HN -0.180 nan 8.150 nan 0.000 0.494 355 K N 1.129 121.546 120.400 0.029 0.000 2.382 355 K HA 0.366 4.686 4.320 -0.000 0.000 0.275 355 K C 1.150 177.768 176.600 0.030 0.000 1.009 355 K CA 0.842 57.143 56.287 0.024 0.000 0.970 355 K CB 0.294 32.803 32.500 0.015 0.000 0.934 355 K HN 1.667 nan 8.250 nan 0.000 0.479 356 G N 0.683 109.498 108.800 0.026 0.000 2.176 356 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.253 356 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.253 356 G C -0.047 174.870 174.900 0.029 0.000 0.979 356 G CA -0.421 44.694 45.100 0.025 0.000 0.641 356 G HN 0.367 nan 8.290 nan 0.000 0.530 357 L N 1.448 122.691 121.223 0.034 0.000 2.485 357 L HA 0.387 4.727 4.340 -0.000 0.000 0.275 357 L C 2.168 179.052 176.870 0.024 0.000 1.207 357 L CA 1.630 56.492 54.840 0.037 0.000 0.855 357 L CB 0.867 42.954 42.059 0.046 0.000 1.114 357 L HN 0.549 nan 8.230 nan 0.000 0.485 358 T N -0.638 113.926 114.554 0.018 0.000 2.988 358 T HA 0.133 4.483 4.350 -0.000 0.000 0.240 358 T C 0.917 175.621 174.700 0.006 0.000 1.014 358 T CA 0.433 62.538 62.100 0.009 0.000 1.155 358 T CB -0.059 68.811 68.868 0.004 0.000 0.872 358 T HN 0.536 nan 8.240 nan 0.000 0.440 359 A N 3.399 126.222 122.820 0.005 0.000 3.074 359 A HA 0.574 4.894 4.320 -0.000 0.000 0.251 359 A C 1.949 179.537 177.584 0.008 0.000 1.695 359 A CA 0.135 52.171 52.037 -0.001 0.000 1.343 359 A CB -1.179 17.813 19.000 -0.012 0.000 1.078 359 A HN 0.744 nan 8.150 nan 0.000 0.644 360 V N -1.606 118.315 119.914 0.013 0.000 2.278 360 V HA -0.324 3.796 4.120 -0.000 0.000 0.251 360 V C 2.107 178.205 176.094 0.006 0.000 1.062 360 V CA 2.227 64.539 62.300 0.019 0.000 1.038 360 V CB -0.914 30.921 31.823 0.019 0.000 0.646 360 V HN 0.597 nan 8.190 nan 0.000 0.447 361 Q N 0.770 120.564 119.800 -0.009 0.000 2.084 361 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 361 Q C 2.603 178.574 176.000 -0.048 0.000 0.978 361 Q CA 2.869 58.657 55.803 -0.024 0.000 0.844 361 Q CB -1.055 27.666 28.738 -0.028 0.000 0.898 361 Q HN 0.943 nan 8.270 nan 0.000 0.426 362 E N 0.412 120.581 120.200 -0.052 0.000 2.153 362 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 362 E C 2.214 178.747 176.600 -0.111 0.000 0.988 362 E CA 1.399 57.746 56.400 -0.088 0.000 0.811 362 E CB -0.735 28.921 29.700 -0.074 0.000 0.746 362 E HN 0.197 nan 8.360 nan 0.000 0.466 363 V N 1.215 121.104 119.914 -0.042 0.000 2.283 363 V HA -0.210 3.910 4.120 -0.000 0.000 0.243 363 V C 2.481 178.554 176.094 -0.034 0.000 1.039 363 V CA 1.787 64.088 62.300 0.002 0.000 1.016 363 V CB -0.374 31.518 31.823 0.115 0.000 0.650 363 V HN 0.535 nan 8.190 nan 0.000 0.449 364 E N -0.131 120.064 120.200 -0.009 0.000 2.108 364 E HA -0.364 3.986 4.350 -0.000 0.000 0.203 364 E C 2.223 178.774 176.600 -0.083 0.000 1.022 364 E CA 2.197 58.592 56.400 -0.008 0.000 0.823 364 E CB -0.165 29.532 29.700 -0.006 0.000 0.744 364 E HN 0.642 nan 8.360 nan 0.000 0.456 365 Q N -0.028 119.696 119.800 -0.127 0.000 2.123 365 Q HA -0.057 4.283 4.340 -0.000 0.000 0.199 365 Q C 2.419 178.261 176.000 -0.264 0.000 0.966 365 Q CA 0.510 56.208 55.803 -0.174 0.000 0.845 365 Q CB 0.119 28.762 28.738 -0.158 0.000 0.907 365 Q HN 0.243 nan 8.270 nan 0.000 0.439 366 L N -0.121 120.884 121.223 -0.364 0.000 2.109 366 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 366 L C 2.615 179.207 176.870 -0.464 0.000 1.086 366 L CA 1.019 55.508 54.840 -0.585 0.000 0.760 366 L CB -0.462 40.897 42.059 -1.166 0.000 0.910 366 L HN 0.211 nan 8.230 nan 0.000 0.437 367 R N 0.989 121.333 120.500 -0.260 0.000 2.097 367 R HA -0.256 4.083 4.340 -0.000 0.000 0.236 367 R C 2.108 178.214 176.300 -0.323 0.000 1.135 367 R CA 2.231 58.307 56.100 -0.040 0.000 0.934 367 R CB -0.265 30.109 30.300 0.123 0.000 0.846 367 R HN 0.304 nan 8.270 nan 0.000 0.431 368 E N 0.017 119.906 120.200 -0.518 0.000 2.147 368 E HA -0.243 4.106 4.350 -0.000 0.000 0.199 368 E C 2.065 178.209 176.600 -0.761 0.000 1.005 368 E CA 2.080 57.846 56.400 -1.056 0.000 0.810 368 E CB 0.047 29.434 29.700 -0.522 0.000 0.736 368 E HN 0.396 nan 8.360 nan 0.000 0.460 369 K N -0.052 120.113 120.400 -0.392 0.000 2.057 369 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 369 K C 2.135 178.663 176.600 -0.120 0.000 1.050 369 K CA 1.048 57.200 56.287 -0.224 0.000 0.935 369 K CB -0.035 32.363 32.500 -0.169 0.000 0.715 369 K HN -0.029 nan 8.250 nan 0.000 0.439 370 V N 1.478 121.354 119.914 -0.063 0.000 2.252 370 V HA -0.313 3.807 4.120 -0.000 0.000 0.249 370 V C 2.275 178.456 176.094 0.146 0.000 1.056 370 V CA 2.109 64.459 62.300 0.083 0.000 1.022 370 V CB -0.784 31.162 31.823 0.206 0.000 0.641 370 V HN 0.404 nan 8.190 nan 0.000 0.445 371 Y N 0.481 120.875 120.300 0.156 0.000 2.373 371 Y HA 0.172 4.722 4.550 -0.000 0.000 0.293 371 Y C 2.301 178.276 175.900 0.125 0.000 1.129 371 Y CA 0.907 59.145 58.100 0.229 0.000 1.226 371 Y CB -0.695 37.947 38.460 0.304 0.000 1.000 371 Y HN 0.090 nan 8.280 nan 0.000 0.549 372 A N 0.957 123.842 122.820 0.109 0.000 1.898 372 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 372 A C 2.353 179.949 177.584 0.020 0.000 1.181 372 A CA 1.838 53.908 52.037 0.055 0.000 0.620 372 A CB -1.111 17.877 19.000 -0.021 0.000 0.819 372 A HN 0.511 nan 8.150 nan 0.000 0.442 373 S N -0.296 115.427 115.700 0.038 0.000 2.383 373 S HA -0.127 4.343 4.470 -0.000 0.000 0.227 373 S C 1.839 176.495 174.600 0.093 0.000 1.026 373 S CA 1.299 59.532 58.200 0.054 0.000 0.981 373 S CB -0.452 62.779 63.200 0.051 0.000 0.818 373 S HN 0.471 nan 8.310 nan 0.000 0.472 374 L N 2.240 123.543 121.223 0.133 0.000 2.012 374 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 374 L C 2.268 179.216 176.870 0.131 0.000 1.073 374 L CA 1.999 56.962 54.840 0.205 0.000 0.748 374 L CB -0.914 41.359 42.059 0.357 0.000 0.891 374 L HN 0.352 nan 8.230 nan 0.000 0.431 375 E N -0.737 119.347 120.200 -0.194 0.000 2.077 375 E HA -0.304 4.046 4.350 -0.000 0.000 0.193 375 E C 2.063 178.523 176.600 -0.233 0.000 0.989 375 E CA 1.268 57.272 56.400 -0.659 0.000 0.800 375 E CB -0.076 28.851 29.700 -1.289 0.000 0.746 375 E HN 0.728 nan 8.360 nan 0.000 0.452 376 E N -0.387 119.752 120.200 -0.103 0.000 2.072 376 E HA -0.251 4.099 4.350 -0.000 0.000 0.191 376 E C 2.000 178.626 176.600 0.043 0.000 0.985 376 E CA 1.271 57.654 56.400 -0.028 0.000 0.801 376 E CB -0.552 29.146 29.700 -0.004 0.000 0.750 376 E HN 0.432 nan 8.360 nan 0.000 0.452 377 Y N 1.149 121.445 120.300 -0.007 0.000 2.097 377 Y HA -0.217 4.332 4.550 -0.000 0.000 0.282 377 Y C 2.437 178.379 175.900 0.070 0.000 1.152 377 Y CA 2.363 60.482 58.100 0.031 0.000 1.136 377 Y CB -0.808 37.689 38.460 0.061 0.000 0.975 377 Y HN 0.054 nan 8.280 nan 0.000 0.498 378 T N 0.985 115.656 114.554 0.195 0.000 2.665 378 T HA -0.202 4.147 4.350 -0.000 0.000 0.268 378 T C 1.858 176.605 174.700 0.079 0.000 1.035 378 T CA 1.897 64.120 62.100 0.205 0.000 1.151 378 T CB -0.179 68.858 68.868 0.281 0.000 0.862 378 T HN 0.198 nan 8.240 nan 0.000 0.438 379 K N 1.125 121.532 120.400 0.012 0.000 2.103 379 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 379 K C 2.670 179.235 176.600 -0.059 0.000 1.048 379 K CA 1.432 57.712 56.287 -0.013 0.000 0.930 379 K CB -0.808 31.671 32.500 -0.035 0.000 0.716 379 K HN 0.438 nan 8.250 nan 0.000 0.444 380 S N 0.546 116.174 115.700 -0.121 0.000 2.371 380 S HA -0.091 4.378 4.470 -0.000 0.000 0.221 380 S C 2.112 176.545 174.600 -0.279 0.000 1.036 380 S CA 0.742 58.842 58.200 -0.168 0.000 0.965 380 S CB 0.052 63.159 63.200 -0.154 0.000 0.845 380 S HN 0.160 nan 8.310 nan 0.000 0.475 381 R N -0.186 120.018 120.500 -0.494 0.000 2.193 381 R HA 0.165 4.505 4.340 -0.000 0.000 0.213 381 R C -0.261 175.525 176.300 -0.857 0.000 1.055 381 R CA 1.088 56.734 56.100 -0.755 0.000 0.995 381 R CB -0.324 29.238 30.300 -1.229 0.000 0.893 381 R HN 0.618 nan 8.270 nan 0.000 0.459 382 Y N -0.641 119.575 120.300 -0.141 0.000 2.555 382 Y HA 0.336 4.886 4.550 -0.000 0.000 0.317 382 Y C -1.837 174.039 175.900 -0.040 0.000 0.928 382 Y CA -1.886 56.176 58.100 -0.063 0.000 1.116 382 Y CB 1.572 40.016 38.460 -0.027 0.000 1.169 382 Y HN 0.083 nan 8.280 nan 0.000 0.627 383 P HA -0.155 nan 4.420 nan 0.000 0.225 383 P C 0.466 177.793 177.300 0.045 0.000 1.148 383 P CA 1.308 64.424 63.100 0.026 0.000 0.779 383 P CB 0.448 32.140 31.700 -0.013 0.000 0.780 384 E N 0.452 120.688 120.200 0.060 0.000 2.267 384 E HA -0.153 4.197 4.350 -0.000 0.000 0.197 384 E C 1.040 177.677 176.600 0.062 0.000 0.998 384 E CA 0.892 57.327 56.400 0.058 0.000 0.830 384 E CB -0.506 29.238 29.700 0.072 0.000 0.751 384 E HN 0.467 nan 8.360 nan 0.000 0.491 385 E N 0.636 120.887 120.200 0.085 0.000 2.593 385 E HA 0.093 4.443 4.350 -0.000 0.000 0.232 385 E C -1.937 174.704 176.600 0.069 0.000 1.026 385 E CA -1.882 54.558 56.400 0.066 0.000 0.772 385 E CB 0.797 30.531 29.700 0.055 0.000 1.310 385 E HN -0.086 nan 8.360 nan 0.000 0.413 386 P HA -0.056 nan 4.420 nan 0.000 0.221 386 P C 1.093 178.438 177.300 0.075 0.000 1.150 386 P CA 0.732 63.868 63.100 0.061 0.000 0.800 386 P CB 0.220 31.946 31.700 0.043 0.000 0.787 387 G N 0.222 109.055 108.800 0.055 0.000 2.882 387 G HA2 -0.149 3.810 3.960 -0.000 0.000 0.206 387 G HA3 -0.149 3.810 3.960 -0.000 0.000 0.206 387 G C 1.696 176.630 174.900 0.057 0.000 1.155 387 G CA -0.148 44.983 45.100 0.051 0.000 0.800 387 G HN 0.262 nan 8.290 nan 0.000 0.524 388 R N -0.624 119.926 120.500 0.084 0.000 2.062 388 R HA -0.065 4.275 4.340 -0.000 0.000 0.229 388 R C 2.066 178.432 176.300 0.110 0.000 1.128 388 R CA 0.915 57.048 56.100 0.055 0.000 0.960 388 R CB -0.419 29.894 30.300 0.021 0.000 0.855 388 R HN 0.272 nan 8.270 nan 0.000 0.432 389 F N 1.513 121.473 119.950 0.016 0.000 2.063 389 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 389 F C 2.099 177.896 175.800 -0.006 0.000 1.109 389 F CA 1.705 59.720 58.000 0.025 0.000 1.212 389 F CB -0.873 38.151 39.000 0.039 0.000 0.973 389 F HN 0.157 nan 8.300 nan 0.000 0.480 390 A N -0.133 122.586 122.820 -0.169 0.000 1.877 390 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 390 A C 2.357 179.825 177.584 -0.194 0.000 1.186 390 A CA 1.889 53.771 52.037 -0.258 0.000 0.620 390 A CB -0.953 17.982 19.000 -0.109 0.000 0.822 390 A HN 0.453 nan 8.150 nan 0.000 0.443 391 K N -0.496 119.841 120.400 -0.106 0.000 2.113 391 K HA -0.160 4.159 4.320 -0.000 0.000 0.208 391 K C 1.884 178.418 176.600 -0.109 0.000 1.047 391 K CA 1.617 57.850 56.287 -0.090 0.000 0.928 391 K CB -0.343 32.121 32.500 -0.060 0.000 0.716 391 K HN 0.529 nan 8.250 nan 0.000 0.446 392 L N 0.474 121.627 121.223 -0.116 0.000 2.005 392 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 392 L C 2.336 179.115 176.870 -0.152 0.000 1.072 392 L CA 1.072 55.852 54.840 -0.101 0.000 0.744 392 L CB -0.419 41.617 42.059 -0.037 0.000 0.895 392 L HN 0.192 nan 8.230 nan 0.000 0.433 393 L N -0.401 120.662 121.223 -0.267 0.000 2.131 393 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 393 L C 2.172 178.930 176.870 -0.188 0.000 1.092 393 L CA 0.930 55.612 54.840 -0.263 0.000 0.759 393 L CB -0.386 41.419 42.059 -0.425 0.000 0.903 393 L HN 0.292 nan 8.230 nan 0.000 0.435 394 L N -0.589 120.531 121.223 -0.173 0.000 2.650 394 L HA -0.066 4.274 4.340 -0.000 0.000 0.235 394 L C 2.193 179.001 176.870 -0.104 0.000 1.149 394 L CA 0.132 54.896 54.840 -0.127 0.000 0.887 394 L CB -0.294 41.698 42.059 -0.113 0.000 1.021 394 L HN 0.120 nan 8.230 nan 0.000 0.441 395 R N -0.271 120.166 120.500 -0.105 0.000 2.280 395 R HA 0.103 4.443 4.340 -0.000 0.000 0.195 395 R C 1.945 178.186 176.300 -0.098 0.000 0.935 395 R CA 0.425 56.468 56.100 -0.095 0.000 1.033 395 R CB -0.009 30.237 30.300 -0.090 0.000 0.964 395 R HN 0.268 nan 8.270 nan 0.000 0.489 396 L N 0.347 121.510 121.223 -0.100 0.000 2.083 396 L HA -0.053 4.287 4.340 -0.000 0.000 0.209 396 L C -0.793 176.023 176.870 -0.089 0.000 1.083 396 L CA 1.182 55.966 54.840 -0.093 0.000 0.752 396 L CB -1.139 40.870 42.059 -0.083 0.000 0.899 396 L HN 0.122 nan 8.230 nan 0.000 0.433 397 P HA -0.165 nan 4.420 nan 0.000 0.215 397 P C 1.505 178.758 177.300 -0.079 0.000 1.153 397 P CA 1.724 64.778 63.100 -0.076 0.000 0.853 397 P CB 0.030 31.688 31.700 -0.070 0.000 0.788 398 A N -0.474 122.297 122.820 -0.082 0.000 1.873 398 A HA -0.168 4.152 4.320 -0.000 0.000 0.215 398 A C 2.124 179.648 177.584 -0.100 0.000 1.186 398 A CA 1.403 53.390 52.037 -0.084 0.000 0.616 398 A CB -1.710 17.240 19.000 -0.084 0.000 0.823 398 A HN 0.153 nan 8.150 nan 0.000 0.442 399 L N -0.038 121.117 121.223 -0.113 0.000 2.081 399 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 399 L C 2.376 179.166 176.870 -0.132 0.000 1.080 399 L CA 2.612 57.370 54.840 -0.137 0.000 0.754 399 L CB -0.615 41.357 42.059 -0.145 0.000 0.893 399 L HN 0.447 nan 8.230 nan 0.000 0.433 400 R N -1.196 119.237 120.500 -0.111 0.000 2.090 400 R HA -0.063 4.277 4.340 -0.000 0.000 0.228 400 R C 2.440 178.679 176.300 -0.101 0.000 1.110 400 R CA 1.677 57.713 56.100 -0.107 0.000 0.973 400 R CB -0.748 29.500 30.300 -0.086 0.000 0.869 400 R HN 0.424 nan 8.270 nan 0.000 0.440 401 S N -0.433 115.214 115.700 -0.089 0.000 2.371 401 S HA 0.055 4.524 4.470 -0.000 0.000 0.224 401 S C 1.770 176.324 174.600 -0.077 0.000 1.029 401 S CA 1.156 59.310 58.200 -0.077 0.000 0.978 401 S CB -0.151 63.009 63.200 -0.066 0.000 0.833 401 S HN 0.367 nan 8.310 nan 0.000 0.466 402 I N 0.924 121.445 120.570 -0.083 0.000 2.353 402 I HA -0.046 4.124 4.170 -0.000 0.000 0.248 402 I C 2.530 178.597 176.117 -0.083 0.000 1.119 402 I CA 0.917 62.174 61.300 -0.071 0.000 1.417 402 I CB -0.599 37.347 38.000 -0.088 0.000 1.078 402 I HN 0.393 nan 8.210 nan 0.000 0.421 403 G N 1.062 109.786 108.800 -0.126 0.000 2.446 403 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 403 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 403 G C 1.685 176.494 174.900 -0.153 0.000 1.168 403 G CA 0.554 45.552 45.100 -0.170 0.000 0.771 403 G HN 0.251 nan 8.290 nan 0.000 0.551 404 L N 0.114 121.260 121.223 -0.127 0.000 2.012 404 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 404 L C 2.778 179.592 176.870 -0.093 0.000 1.073 404 L CA 1.724 56.498 54.840 -0.111 0.000 0.748 404 L CB -0.281 41.720 42.059 -0.096 0.000 0.891 404 L HN 0.215 nan 8.230 nan 0.000 0.431 405 K N -0.365 119.990 120.400 -0.075 0.000 2.155 405 K HA -0.106 4.214 4.320 -0.000 0.000 0.203 405 K C 1.993 178.595 176.600 0.004 0.000 1.052 405 K CA 1.421 57.665 56.287 -0.071 0.000 0.948 405 K CB -0.471 32.006 32.500 -0.039 0.000 0.728 405 K HN 0.269 nan 8.250 nan 0.000 0.448 406 C N 0.126 119.454 119.300 0.046 0.000 2.457 406 C HA 0.086 4.546 4.460 -0.000 0.000 0.278 406 C C 2.456 177.496 174.990 0.084 0.000 1.309 406 C CA 0.265 59.357 59.018 0.123 0.000 1.735 406 C CB -0.849 26.938 27.740 0.079 0.000 1.992 406 C HN 0.508 nan 8.230 nan 0.000 0.493 407 L N 0.648 121.869 121.223 -0.003 0.000 2.083 407 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 407 L C 2.780 179.688 176.870 0.064 0.000 1.083 407 L CA 1.541 56.398 54.840 0.029 0.000 0.752 407 L CB -0.548 41.477 42.059 -0.057 0.000 0.899 407 L HN 0.493 nan 8.230 nan 0.000 0.433 408 E N -0.645 119.538 120.200 -0.029 0.000 2.047 408 E HA -0.266 4.083 4.350 -0.000 0.000 0.191 408 E C 1.981 178.505 176.600 -0.126 0.000 0.987 408 E CA 1.534 57.896 56.400 -0.064 0.000 0.799 408 E CB -0.052 29.532 29.700 -0.193 0.000 0.752 408 E HN 0.592 nan 8.360 nan 0.000 0.449 409 H N 0.353 119.323 119.070 -0.166 0.000 2.319 409 H HA -0.125 4.431 4.556 -0.000 0.000 0.299 409 H C 2.273 177.254 175.328 -0.578 0.000 1.092 409 H CA 1.712 57.483 56.048 -0.462 0.000 1.302 409 H CB -0.035 29.522 29.762 -0.342 0.000 1.373 409 H HN 0.143 nan 8.280 nan 0.000 0.497 410 L N -0.634 120.592 121.223 0.005 0.000 2.042 410 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 410 L C 2.195 179.184 176.870 0.198 0.000 1.076 410 L CA 1.276 56.222 54.840 0.177 0.000 0.749 410 L CB -0.316 41.930 42.059 0.312 0.000 0.893 410 L HN 0.319 nan 8.230 nan 0.000 0.432 411 F N -0.640 119.347 119.950 0.063 0.000 2.206 411 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 411 F C 2.225 178.081 175.800 0.094 0.000 1.090 411 F CA 0.983 59.037 58.000 0.090 0.000 1.323 411 F CB -0.080 38.965 39.000 0.075 0.000 1.028 411 F HN -0.061 nan 8.300 nan 0.000 0.492 412 F N 0.022 119.867 119.950 -0.175 0.000 2.234 412 F HA -0.108 4.419 4.527 -0.000 0.000 0.299 412 F C 1.655 177.380 175.800 -0.124 0.000 1.087 412 F CA 1.456 59.313 58.000 -0.239 0.000 1.340 412 F CB -0.525 38.327 39.000 -0.248 0.000 1.031 412 F HN -0.024 nan 8.300 nan 0.000 0.500 413 F N 0.250 120.315 119.950 0.192 0.000 2.206 413 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 413 F C 2.547 178.315 175.800 -0.054 0.000 1.090 413 F CA 0.839 58.890 58.000 0.085 0.000 1.323 413 F CB -0.441 38.644 39.000 0.141 0.000 1.028 413 F HN -0.178 nan 8.300 nan 0.000 0.492 414 K N 0.591 121.060 120.400 0.114 0.000 2.032 414 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 414 K C 1.986 178.479 176.600 -0.178 0.000 1.048 414 K CA 1.335 57.609 56.287 -0.022 0.000 0.927 414 K CB -0.245 32.242 32.500 -0.021 0.000 0.712 414 K HN 0.157 nan 8.250 nan 0.000 0.441 415 L N 1.413 122.415 121.223 -0.369 0.000 2.156 415 L HA -0.033 4.306 4.340 -0.000 0.000 0.208 415 L C 2.085 178.754 176.870 -0.334 0.000 1.095 415 L CA 1.254 55.842 54.840 -0.420 0.000 0.770 415 L CB -0.412 41.296 42.059 -0.583 0.000 0.914 415 L HN 0.231 nan 8.230 nan 0.000 0.439 416 I N -0.815 119.540 120.570 -0.359 0.000 2.567 416 I HA -0.177 3.993 4.170 -0.000 0.000 0.257 416 I C 1.916 177.958 176.117 -0.125 0.000 1.184 416 I CA 1.013 62.161 61.300 -0.253 0.000 1.451 416 I CB -0.454 37.413 38.000 -0.221 0.000 1.089 416 I HN 0.495 nan 8.210 nan 0.000 0.441 417 G N 0.369 109.115 108.800 -0.090 0.000 2.234 417 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 417 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 417 G C 0.676 175.557 174.900 -0.031 0.000 0.987 417 G CA 0.634 45.700 45.100 -0.056 0.000 0.625 417 G HN 0.304 nan 8.290 nan 0.000 0.532 418 D N 0.367 120.750 120.400 -0.027 0.000 2.121 418 D HA 0.018 4.658 4.640 -0.000 0.000 0.209 418 D C 1.326 177.612 176.300 -0.024 0.000 0.981 418 D CA 0.696 54.682 54.000 -0.024 0.000 0.875 418 D CB -0.404 40.381 40.800 -0.025 0.000 1.016 418 D HN 0.284 nan 8.370 nan 0.000 0.452 419 Q N 2.025 121.806 119.800 -0.032 0.000 2.804 419 Q HA -0.083 4.256 4.340 -0.000 0.000 0.334 419 Q C -1.617 174.377 176.000 -0.009 0.000 1.105 419 Q CA -0.317 55.455 55.803 -0.052 0.000 1.128 419 Q CB 0.536 29.218 28.738 -0.093 0.000 0.972 419 Q HN 0.027 nan 8.270 nan 0.000 0.403 420 P HA -0.252 nan 4.420 nan 0.000 0.222 420 P C -0.244 177.073 177.300 0.028 0.000 0.821 420 P CA 1.106 64.208 63.100 0.004 0.000 1.062 420 P CB -0.078 31.620 31.700 -0.003 0.000 0.720 421 I N -2.141 118.454 120.570 0.042 0.000 8.603 421 I HA -0.200 3.969 4.170 -0.000 0.000 0.126 421 I C 0.180 176.332 176.117 0.058 0.000 1.853 421 I CA 0.041 61.379 61.300 0.062 0.000 2.050 421 I CB -0.699 37.350 38.000 0.081 0.000 3.850 421 I HN 0.108 nan 8.210 nan 0.000 0.173 422 D N 3.899 124.340 120.400 0.068 0.000 2.453 422 D HA 0.369 5.009 4.640 -0.000 0.000 0.282 422 D C 1.427 177.784 176.300 0.094 0.000 1.222 422 D CA 0.413 54.462 54.000 0.083 0.000 1.079 422 D CB 0.241 41.106 40.800 0.109 0.000 1.128 422 D HN 0.722 nan 8.370 nan 0.000 0.568 423 T N -2.591 112.041 114.554 0.131 0.000 2.983 423 T HA -0.054 4.296 4.350 -0.000 0.000 0.250 423 T C 1.862 176.656 174.700 0.157 0.000 1.037 423 T CA 0.102 62.273 62.100 0.118 0.000 1.142 423 T CB -0.387 68.544 68.868 0.105 0.000 0.876 423 T HN 0.164 nan 8.240 nan 0.000 0.455 424 F N 2.205 122.141 119.950 -0.024 0.000 2.146 424 F HA 0.178 4.705 4.527 -0.000 0.000 0.298 424 F C 2.009 177.656 175.800 -0.255 0.000 1.096 424 F CA -0.131 57.750 58.000 -0.199 0.000 1.275 424 F CB -1.076 37.665 39.000 -0.431 0.000 1.008 424 F HN 0.134 nan 8.300 nan 0.000 0.480 425 L N 0.237 121.419 121.223 -0.068 0.000 2.013 425 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 425 L C 2.401 179.191 176.870 -0.135 0.000 1.073 425 L CA 2.081 56.780 54.840 -0.235 0.000 0.753 425 L CB -1.147 40.852 42.059 -0.100 0.000 0.890 425 L HN 0.227 nan 8.230 nan 0.000 0.432 426 M N -0.153 119.444 119.600 -0.005 0.000 2.108 426 M HA -0.252 4.227 4.480 -0.000 0.000 0.261 426 M C 2.259 178.574 176.300 0.026 0.000 1.066 426 M CA 2.168 57.486 55.300 0.031 0.000 1.107 426 M CB -0.565 32.065 32.600 0.050 0.000 1.356 426 M HN 0.499 nan 8.290 nan 0.000 0.406 427 E N -1.010 119.213 120.200 0.037 0.000 2.153 427 E HA -0.253 4.096 4.350 -0.000 0.000 0.194 427 E C 1.814 178.410 176.600 -0.006 0.000 0.988 427 E CA 1.455 57.882 56.400 0.045 0.000 0.811 427 E CB -0.094 29.661 29.700 0.093 0.000 0.746 427 E HN 0.445 nan 8.360 nan 0.000 0.466 428 M N 0.150 119.661 119.600 -0.148 0.000 2.200 428 M HA 0.008 4.488 4.480 -0.000 0.000 0.265 428 M C 1.767 178.033 176.300 -0.057 0.000 1.066 428 M CA 1.180 56.295 55.300 -0.308 0.000 1.127 428 M CB 0.104 32.084 32.600 -1.033 0.000 1.379 428 M HN 0.159 nan 8.290 nan 0.000 0.420 429 L N -1.275 119.959 121.223 0.018 0.000 2.554 429 L HA -0.048 4.292 4.340 -0.000 0.000 0.226 429 L C 1.598 178.587 176.870 0.198 0.000 1.137 429 L CA 0.478 55.432 54.840 0.190 0.000 0.863 429 L CB -0.319 41.890 42.059 0.251 0.000 0.985 429 L HN 0.256 nan 8.230 nan 0.000 0.451 430 E N -0.267 120.007 120.200 0.123 0.000 2.415 430 E HA -0.055 4.295 4.350 -0.000 0.000 0.197 430 E C 1.392 178.041 176.600 0.082 0.000 1.007 430 E CA -0.001 56.469 56.400 0.116 0.000 0.890 430 E CB 0.275 30.029 29.700 0.090 0.000 0.891 430 E HN 0.355 nan 8.360 nan 0.000 0.496 431 N N 0.978 119.722 118.700 0.073 0.000 2.421 431 N HA 0.032 4.772 4.740 -0.000 0.000 0.201 431 N C -1.996 173.561 175.510 0.078 0.000 1.198 431 N CA -0.645 52.447 53.050 0.069 0.000 0.838 431 N CB 0.241 38.766 38.487 0.063 0.000 1.011 431 N HN 0.086 nan 8.380 nan 0.000 0.463 432 P HA 0.000 nan 4.420 nan 0.000 0.216 432 P CA 0.000 63.127 63.100 0.046 0.000 0.800 432 P CB 0.000 31.690 31.700 -0.016 0.000 0.726