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 3ear_1_A DATA FIRST_RESID 211 DATA SEQUENCE VTYEEEAVPA PVRGRLEVLS DLLYVASPDR AMVFTRTKAE TEEIAQGLLR DATA SEQUENCE LGHPAQALHG DLSQGERERV LGAFRQGEVR VLVATDVAAR GLDIPQVDLV DATA SEQUENCE VHYRLPDRAE AYQHRSGRTG RXXXGGRVVL LYGPRERRDV EALERAVGRR DATA SEQUENCE FKRVNPPTPE EVLEAKWRHL LARLARVPEK DYRLYQDFAG RLFAEGRVEV DATA SEQUENCE VAALLALLL 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 211 V HA 0.000 nan 4.120 nan 0.000 0.244 211 V C 0.000 175.959 176.094 -0.224 0.000 1.182 211 V CA 0.000 62.160 62.300 -0.233 0.000 1.235 211 V CB 0.000 31.618 31.823 -0.341 0.000 1.184 212 T N 2.508 116.953 114.554 -0.182 0.000 3.111 212 T HA 0.281 4.631 4.350 -0.000 0.000 0.284 212 T C -0.242 174.471 174.700 0.021 0.000 0.983 212 T CA 0.140 62.220 62.100 -0.034 0.000 0.900 212 T CB -0.073 68.837 68.868 0.070 0.000 1.132 212 T HN 0.687 nan 8.240 nan 0.000 0.531 213 Y N 0.678 121.008 120.300 0.051 0.000 2.528 213 Y HA 0.821 5.371 4.550 0.000 0.000 0.335 213 Y C -0.379 175.561 175.900 0.066 0.000 1.093 213 Y CA -1.883 56.248 58.100 0.052 0.000 1.134 213 Y CB 0.607 39.094 38.460 0.045 0.000 1.253 213 Y HN -0.164 nan 8.280 nan 0.000 0.478 214 E N 1.006 121.347 120.200 0.234 0.000 2.289 214 E HA 0.264 4.614 4.350 -0.000 0.000 0.278 214 E C -1.307 175.449 176.600 0.260 0.000 1.032 214 E CA -0.508 55.999 56.400 0.179 0.000 0.854 214 E CB 0.821 30.601 29.700 0.133 0.000 1.046 214 E HN 0.549 nan 8.360 nan 0.000 0.409 215 E N 2.496 122.839 120.200 0.238 0.000 2.151 215 E HA 0.272 4.621 4.350 -0.000 0.000 0.275 215 E C -0.713 176.002 176.600 0.192 0.000 0.936 215 E CA -0.512 56.030 56.400 0.235 0.000 0.777 215 E CB 1.388 31.266 29.700 0.296 0.000 1.108 215 E HN 0.397 nan 8.360 nan 0.000 0.401 216 E N 1.162 121.446 120.200 0.141 0.000 2.272 216 E HA 0.580 4.929 4.350 -0.000 0.000 0.269 216 E C -1.338 175.352 176.600 0.150 0.000 0.877 216 E CA -1.037 55.456 56.400 0.154 0.000 0.755 216 E CB 2.097 31.874 29.700 0.129 0.000 1.192 216 E HN 0.466 nan 8.360 nan 0.000 0.422 217 A N 2.413 125.367 122.820 0.224 0.000 2.271 217 A HA 0.535 4.855 4.320 -0.000 0.000 0.317 217 A C -0.681 177.121 177.584 0.363 0.000 1.245 217 A CA -0.570 51.650 52.037 0.306 0.000 0.857 217 A CB 0.701 19.894 19.000 0.321 0.000 1.175 217 A HN 0.342 nan 8.150 nan 0.000 0.512 218 V N 5.293 125.355 119.914 0.247 0.000 2.384 218 V HA 0.372 4.492 4.120 -0.000 0.000 0.287 218 V C -2.384 173.530 176.094 -0.300 0.000 1.020 218 V CA -1.846 60.478 62.300 0.040 0.000 0.850 218 V CB 1.688 33.527 31.823 0.025 0.000 0.987 218 V HN 0.787 nan 8.190 nan 0.000 0.436 219 P HA 0.409 nan 4.420 nan 0.000 0.267 219 P C -0.746 176.311 177.300 -0.406 0.000 1.205 219 P CA 0.039 62.665 63.100 -0.790 0.000 0.765 219 P CB 0.793 32.247 31.700 -0.409 0.000 0.828 220 A N 4.467 127.056 122.820 -0.384 0.000 2.513 220 A HA 0.546 4.866 4.320 -0.000 0.000 0.285 220 A C -2.992 174.486 177.584 -0.177 0.000 1.047 220 A CA -1.308 50.600 52.037 -0.216 0.000 0.864 220 A CB 0.814 19.701 19.000 -0.188 0.000 1.373 220 A HN 0.247 nan 8.150 nan 0.000 0.403 221 P HA 0.168 nan 4.420 nan 0.000 0.276 221 P C 1.225 178.479 177.300 -0.075 0.000 1.235 221 P CA -0.075 62.976 63.100 -0.081 0.000 0.772 221 P CB 1.319 32.988 31.700 -0.051 0.000 0.871 222 V N 4.412 124.286 119.914 -0.067 0.000 2.511 222 V HA -0.311 3.809 4.120 -0.000 0.000 0.257 222 V C 2.410 178.493 176.094 -0.019 0.000 1.088 222 V CA 2.298 64.561 62.300 -0.061 0.000 1.098 222 V CB -0.752 31.053 31.823 -0.029 0.000 0.674 222 V HN 0.640 nan 8.190 nan 0.000 0.470 223 R N 0.344 120.839 120.500 -0.009 0.000 2.092 223 R HA -0.003 4.336 4.340 -0.000 0.000 0.231 223 R C 1.755 178.066 176.300 0.017 0.000 1.119 223 R CA 1.771 57.877 56.100 0.010 0.000 0.970 223 R CB -0.771 29.532 30.300 0.005 0.000 0.864 223 R HN 0.508 nan 8.270 nan 0.000 0.440 224 G N 0.575 109.377 108.800 0.002 0.000 3.805 224 G HA2 0.131 4.091 3.960 -0.000 0.000 0.290 224 G HA3 0.131 4.091 3.960 -0.000 0.000 0.290 224 G C 0.894 175.800 174.900 0.010 0.000 1.077 224 G CA -0.566 44.542 45.100 0.013 0.000 0.852 224 G HN 0.182 nan 8.290 nan 0.000 0.531 225 R N -0.380 120.118 120.500 -0.003 0.000 2.075 225 R HA 0.040 4.379 4.340 -0.000 0.000 0.232 225 R C 2.288 178.666 176.300 0.129 0.000 1.126 225 R CA 0.910 56.977 56.100 -0.054 0.000 0.963 225 R CB -0.154 29.970 30.300 -0.294 0.000 0.858 225 R HN 0.358 nan 8.270 nan 0.000 0.435 226 L N 0.964 122.321 121.223 0.224 0.000 2.046 226 L HA -0.131 4.208 4.340 -0.000 0.000 0.208 226 L C 1.526 178.472 176.870 0.127 0.000 1.077 226 L CA 1.936 56.911 54.840 0.225 0.000 0.747 226 L CB -0.373 41.771 42.059 0.141 0.000 0.896 226 L HN 0.097 nan 8.230 nan 0.000 0.432 227 E N -1.101 119.157 120.200 0.096 0.000 2.106 227 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 227 E C 2.219 178.866 176.600 0.077 0.000 0.984 227 E CA 1.287 57.739 56.400 0.087 0.000 0.806 227 E CB -0.305 29.438 29.700 0.071 0.000 0.750 227 E HN 0.331 nan 8.360 nan 0.000 0.458 228 V N 0.932 120.878 119.914 0.054 0.000 2.332 228 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 228 V C 2.202 178.322 176.094 0.044 0.000 1.055 228 V CA 1.627 63.948 62.300 0.035 0.000 1.038 228 V CB -0.463 31.356 31.823 -0.006 0.000 0.651 228 V HN 0.268 nan 8.190 nan 0.000 0.450 229 L N 0.144 121.405 121.223 0.064 0.000 2.027 229 L HA -0.112 4.228 4.340 -0.000 0.000 0.206 229 L C 2.616 179.455 176.870 -0.051 0.000 1.074 229 L CA 2.524 57.391 54.840 0.046 0.000 0.745 229 L CB -1.019 41.128 42.059 0.147 0.000 0.898 229 L HN 0.309 nan 8.230 nan 0.000 0.433 230 S N -0.550 115.124 115.700 -0.045 0.000 2.359 230 S HA -0.253 4.216 4.470 -0.000 0.000 0.223 230 S C 1.779 176.421 174.600 0.070 0.000 1.039 230 S CA 1.759 59.911 58.200 -0.079 0.000 1.042 230 S CB -0.625 62.668 63.200 0.154 0.000 0.915 230 S HN 0.646 nan 8.310 nan 0.000 0.439 231 D N 1.062 121.558 120.400 0.161 0.000 2.133 231 D HA -0.095 4.545 4.640 -0.000 0.000 0.195 231 D C 1.931 178.317 176.300 0.143 0.000 0.997 231 D CA 1.146 55.265 54.000 0.199 0.000 0.840 231 D CB -0.470 40.401 40.800 0.119 0.000 0.947 231 D HN 0.399 nan 8.370 nan 0.000 0.452 232 L N -0.085 121.177 121.223 0.065 0.000 2.056 232 L HA -0.105 4.234 4.340 -0.000 0.000 0.207 232 L C 2.509 179.400 176.870 0.034 0.000 1.078 232 L CA 0.536 55.405 54.840 0.048 0.000 0.749 232 L CB -0.222 41.854 42.059 0.028 0.000 0.901 232 L HN 0.059 nan 8.230 nan 0.000 0.433 233 L N -1.827 119.364 121.223 -0.053 0.000 2.083 233 L HA -0.254 4.085 4.340 -0.000 0.000 0.209 233 L C 2.472 179.356 176.870 0.023 0.000 1.083 233 L CA 1.491 56.268 54.840 -0.105 0.000 0.752 233 L CB -0.570 41.230 42.059 -0.432 0.000 0.899 233 L HN 0.197 nan 8.230 nan 0.000 0.433 234 Y N -0.842 119.502 120.300 0.074 0.000 2.089 234 Y HA -0.272 4.277 4.550 -0.001 0.000 0.282 234 Y C 2.584 178.484 175.900 -0.000 0.000 1.139 234 Y CA 1.239 59.265 58.100 -0.123 0.000 1.123 234 Y CB -0.294 38.063 38.460 -0.171 0.000 0.980 234 Y HN -0.148 nan 8.280 nan 0.000 0.493 235 V N -0.278 119.761 119.914 0.209 0.000 2.343 235 V HA -0.354 3.766 4.120 -0.000 0.000 0.247 235 V C 2.371 178.551 176.094 0.144 0.000 1.051 235 V CA 1.778 64.169 62.300 0.153 0.000 1.036 235 V CB -1.212 30.678 31.823 0.113 0.000 0.654 235 V HN 0.499 nan 8.190 nan 0.000 0.451 236 A N -1.490 121.407 122.820 0.128 0.000 1.897 236 A HA -0.095 4.225 4.320 -0.000 0.000 0.215 236 A C 1.620 179.284 177.584 0.134 0.000 1.181 236 A CA 1.139 53.241 52.037 0.109 0.000 0.620 236 A CB -0.403 18.645 19.000 0.079 0.000 0.821 236 A HN 0.574 nan 8.150 nan 0.000 0.443 237 S N 0.047 115.864 115.700 0.194 0.000 3.550 237 S HA -0.086 4.383 4.470 -0.000 0.000 0.372 237 S C -2.381 172.290 174.600 0.119 0.000 0.966 237 S CA 0.523 58.864 58.200 0.236 0.000 1.229 237 S CB -1.459 61.904 63.200 0.272 0.000 0.917 237 S HN 0.598 nan 8.310 nan 0.000 0.496 238 P HA 0.219 nan 4.420 nan 0.000 0.268 238 P C 0.811 178.124 177.300 0.022 0.000 1.205 238 P CA -0.376 62.750 63.100 0.043 0.000 0.771 238 P CB 0.478 32.199 31.700 0.035 0.000 0.858 239 D N 1.675 122.065 120.400 -0.016 0.000 2.144 239 D HA -0.090 4.550 4.640 -0.000 0.000 0.199 239 D C 0.379 176.621 176.300 -0.096 0.000 0.984 239 D CA 1.472 55.437 54.000 -0.057 0.000 0.834 239 D CB 0.257 41.009 40.800 -0.081 0.000 0.955 239 D HN 0.399 nan 8.370 nan 0.000 0.465 240 R N -0.397 120.049 120.500 -0.090 0.000 2.515 240 R HA 0.666 5.006 4.340 -0.000 0.000 0.291 240 R C -1.128 175.207 176.300 0.059 0.000 1.046 240 R CA -0.463 55.571 56.100 -0.109 0.000 0.914 240 R CB 2.545 32.604 30.300 -0.401 0.000 1.191 240 R HN -0.097 nan 8.270 nan 0.000 0.435 241 A N 3.241 126.165 122.820 0.173 0.000 2.374 241 A HA 0.776 5.095 4.320 -0.000 0.000 0.317 241 A C -0.932 176.694 177.584 0.071 0.000 1.094 241 A CA -0.734 51.355 52.037 0.088 0.000 0.765 241 A CB 1.828 20.834 19.000 0.010 0.000 1.268 241 A HN 0.749 nan 8.150 nan 0.000 0.438 242 M N 2.978 122.545 119.600 -0.054 0.000 2.142 242 M HA 0.523 5.003 4.480 -0.000 0.000 0.299 242 M C -1.877 174.227 176.300 -0.327 0.000 0.960 242 M CA -0.367 54.779 55.300 -0.257 0.000 0.920 242 M CB 1.454 33.879 32.600 -0.293 0.000 1.541 242 M HN 0.354 nan 8.290 nan 0.000 0.429 243 V N 5.902 125.597 119.914 -0.365 0.000 2.364 243 V HA 0.407 4.527 4.120 -0.000 0.000 0.272 243 V C -0.573 175.297 176.094 -0.374 0.000 1.036 243 V CA -0.289 61.853 62.300 -0.264 0.000 0.880 243 V CB 0.423 32.138 31.823 -0.181 0.000 0.991 243 V HN 0.694 nan 8.190 nan 0.000 0.460 244 F N 2.973 122.853 119.950 -0.116 0.000 2.394 244 F HA 0.618 5.144 4.527 -0.000 0.000 0.340 244 F C 0.748 176.561 175.800 0.022 0.000 1.105 244 F CA 0.246 58.199 58.000 -0.079 0.000 1.124 244 F CB 1.838 40.758 39.000 -0.134 0.000 1.145 244 F HN 0.491 nan 8.300 nan 0.000 0.505 245 T N 1.719 116.394 114.554 0.202 0.000 2.838 245 T HA 0.309 4.659 4.350 -0.000 0.000 0.292 245 T C 0.765 175.559 174.700 0.156 0.000 1.113 245 T CA -0.616 61.594 62.100 0.184 0.000 1.008 245 T CB 1.816 70.741 68.868 0.094 0.000 1.259 245 T HN 0.710 nan 8.240 nan 0.000 0.520 246 R N 0.114 120.694 120.500 0.133 0.000 2.057 246 R HA 0.131 4.471 4.340 -0.000 0.000 0.224 246 R C 0.789 177.132 176.300 0.071 0.000 1.136 246 R CA 1.380 57.541 56.100 0.103 0.000 0.968 246 R CB -0.348 30.008 30.300 0.093 0.000 0.863 246 R HN 0.710 nan 8.270 nan 0.000 0.433 247 T N -1.659 112.926 114.554 0.051 0.000 2.945 247 T HA 0.225 4.575 4.350 -0.000 0.000 0.286 247 T C 0.698 175.396 174.700 -0.003 0.000 1.025 247 T CA -0.878 61.234 62.100 0.020 0.000 1.039 247 T CB 1.967 70.840 68.868 0.008 0.000 1.068 247 T HN 0.310 nan 8.240 nan 0.000 0.497 248 K N 1.300 121.680 120.400 -0.033 0.000 2.211 248 K HA 0.077 4.397 4.320 -0.000 0.000 0.203 248 K C 2.295 178.804 176.600 -0.151 0.000 1.050 248 K CA 0.981 57.216 56.287 -0.086 0.000 0.945 248 K CB -0.561 31.845 32.500 -0.158 0.000 0.732 248 K HN 0.578 nan 8.250 nan 0.000 0.451 249 A N 2.441 125.191 122.820 -0.117 0.000 1.933 249 A HA -0.186 4.133 4.320 -0.000 0.000 0.218 249 A C 1.903 179.445 177.584 -0.070 0.000 1.175 249 A CA 1.491 53.467 52.037 -0.101 0.000 0.628 249 A CB -0.374 18.586 19.000 -0.067 0.000 0.814 249 A HN 0.451 nan 8.150 nan 0.000 0.444 250 E N -0.406 119.767 120.200 -0.046 0.000 2.150 250 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 250 E C 2.173 178.717 176.600 -0.092 0.000 0.985 250 E CA 1.517 57.888 56.400 -0.047 0.000 0.814 250 E CB -0.437 29.261 29.700 -0.003 0.000 0.752 250 E HN 0.855 nan 8.360 nan 0.000 0.466 251 T N -0.791 113.720 114.554 -0.072 0.000 2.833 251 T HA -0.187 4.163 4.350 -0.000 0.000 0.269 251 T C 1.831 176.485 174.700 -0.077 0.000 1.054 251 T CA 1.409 63.460 62.100 -0.083 0.000 1.135 251 T CB -0.070 68.785 68.868 -0.021 0.000 0.869 251 T HN 0.063 nan 8.240 nan 0.000 0.466 252 E N 0.368 120.539 120.200 -0.050 0.000 2.318 252 E HA 0.078 4.428 4.350 -0.000 0.000 0.193 252 E C 2.208 178.774 176.600 -0.056 0.000 0.998 252 E CA 0.215 56.594 56.400 -0.034 0.000 0.859 252 E CB 0.080 29.771 29.700 -0.016 0.000 0.812 252 E HN 0.706 nan 8.360 nan 0.000 0.492 253 E N 0.353 120.510 120.200 -0.072 0.000 2.033 253 E HA -0.135 4.215 4.350 -0.000 0.000 0.189 253 E C 1.935 178.476 176.600 -0.098 0.000 0.979 253 E CA 0.744 57.104 56.400 -0.066 0.000 0.802 253 E CB 0.065 29.734 29.700 -0.052 0.000 0.763 253 E HN 0.218 nan 8.360 nan 0.000 0.449 254 I N 1.366 121.833 120.570 -0.172 0.000 2.091 254 I HA -0.319 3.851 4.170 -0.000 0.000 0.239 254 I C 2.680 178.688 176.117 -0.182 0.000 1.061 254 I CA 1.345 62.487 61.300 -0.263 0.000 1.317 254 I CB -0.498 37.228 38.000 -0.457 0.000 1.031 254 I HN 0.161 nan 8.210 nan 0.000 0.401 255 A N 0.074 122.801 122.820 -0.154 0.000 1.908 255 A HA -0.242 4.077 4.320 -0.000 0.000 0.218 255 A C 2.283 179.825 177.584 -0.070 0.000 1.181 255 A CA 1.540 53.507 52.037 -0.116 0.000 0.627 255 A CB -0.503 18.434 19.000 -0.104 0.000 0.818 255 A HN 0.421 nan 8.150 nan 0.000 0.445 256 Q N -0.457 119.309 119.800 -0.056 0.000 2.079 256 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 256 Q C 2.259 178.247 176.000 -0.019 0.000 0.974 256 Q CA 1.578 57.363 55.803 -0.030 0.000 0.840 256 Q CB -1.272 27.452 28.738 -0.023 0.000 0.898 256 Q HN 0.635 nan 8.270 nan 0.000 0.430 257 G N 1.058 109.839 108.800 -0.031 0.000 2.459 257 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 257 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 257 G C 1.537 176.445 174.900 0.013 0.000 1.183 257 G CA 0.835 45.929 45.100 -0.011 0.000 0.776 257 G HN 0.322 nan 8.290 nan 0.000 0.552 258 L N -0.382 120.835 121.223 -0.011 0.000 2.187 258 L HA -0.051 4.288 4.340 -0.000 0.000 0.213 258 L C 2.686 179.619 176.870 0.105 0.000 1.100 258 L CA 0.173 55.039 54.840 0.042 0.000 0.765 258 L CB -0.330 41.685 42.059 -0.073 0.000 0.904 258 L HN 0.165 nan 8.230 nan 0.000 0.437 259 L N -0.247 121.002 121.223 0.044 0.000 2.072 259 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 259 L C 2.673 179.568 176.870 0.041 0.000 1.079 259 L CA 1.576 56.441 54.840 0.041 0.000 0.752 259 L CB -0.604 41.464 42.059 0.015 0.000 0.906 259 L HN 0.086 nan 8.230 nan 0.000 0.436 260 R N -0.789 119.733 120.500 0.037 0.000 2.113 260 R HA -0.158 4.182 4.340 -0.000 0.000 0.244 260 R C 1.915 178.248 176.300 0.055 0.000 1.142 260 R CA 1.690 57.813 56.100 0.039 0.000 0.953 260 R CB -0.470 29.851 30.300 0.036 0.000 0.860 260 R HN 0.334 nan 8.270 nan 0.000 0.438 261 L N -0.485 120.790 121.223 0.086 0.000 2.627 261 L HA 0.141 4.481 4.340 -0.000 0.000 0.233 261 L C 1.079 177.988 176.870 0.065 0.000 1.144 261 L CA 0.469 55.380 54.840 0.119 0.000 0.892 261 L CB 0.201 42.376 42.059 0.192 0.000 1.039 261 L HN 0.569 nan 8.230 nan 0.000 0.442 262 G N -1.059 107.750 108.800 0.015 0.000 2.176 262 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.232 262 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.232 262 G C 0.182 174.993 174.900 -0.147 0.000 0.986 262 G CA -0.491 44.586 45.100 -0.038 0.000 0.643 262 G HN 0.439 nan 8.290 nan 0.000 0.522 263 H N 0.621 119.679 119.070 -0.020 0.000 2.525 263 H HA 0.361 4.917 4.556 -0.000 0.000 0.339 263 H C -2.422 172.894 175.328 -0.020 0.000 1.109 263 H CA -1.372 54.643 56.048 -0.055 0.000 1.352 263 H CB 1.598 31.269 29.762 -0.153 0.000 1.461 263 H HN 0.053 nan 8.280 nan 0.000 0.533 264 P HA 0.206 nan 4.420 nan 0.000 0.247 264 P C -0.842 176.487 177.300 0.048 0.000 1.756 264 P CA -0.218 62.920 63.100 0.063 0.000 1.117 264 P CB -0.109 31.627 31.700 0.059 0.000 1.869 265 A N 2.930 125.762 122.820 0.019 0.000 2.324 265 A HA 0.675 4.994 4.320 -0.000 0.000 0.330 265 A C -0.366 177.179 177.584 -0.065 0.000 1.165 265 A CA -0.440 51.576 52.037 -0.035 0.000 0.813 265 A CB 1.210 20.175 19.000 -0.058 0.000 1.197 265 A HN 0.302 nan 8.150 nan 0.000 0.484 266 Q N 0.294 120.022 119.800 -0.120 0.000 2.331 266 Q HA 0.547 4.886 4.340 -0.000 0.000 0.272 266 Q C -0.718 175.174 176.000 -0.180 0.000 1.062 266 Q CA -0.570 55.154 55.803 -0.132 0.000 0.806 266 Q CB 2.351 31.011 28.738 -0.130 0.000 1.312 266 Q HN 0.968 nan 8.270 nan 0.000 0.431 267 A N 2.409 125.147 122.820 -0.136 0.000 2.388 267 A HA 0.499 4.819 4.320 -0.000 0.000 0.257 267 A C -0.752 176.713 177.584 -0.199 0.000 1.095 267 A CA -0.243 51.720 52.037 -0.123 0.000 0.791 267 A CB 0.259 19.266 19.000 0.012 0.000 1.029 267 A HN 0.512 nan 8.150 nan 0.000 0.489 268 L N 3.677 124.774 121.223 -0.209 0.000 2.343 268 L HA 0.708 5.048 4.340 -0.000 0.000 0.278 268 L C -0.577 176.209 176.870 -0.141 0.000 0.996 268 L CA 0.016 54.705 54.840 -0.253 0.000 0.831 268 L CB 1.177 43.081 42.059 -0.258 0.000 1.232 268 L HN 0.997 nan 8.230 nan 0.000 0.413 269 H N 1.415 120.436 119.070 -0.081 0.000 2.981 269 H HA 0.577 5.132 4.556 -0.001 0.000 0.327 269 H C 0.478 175.782 175.328 -0.039 0.000 1.342 269 H CA -0.620 55.395 56.048 -0.054 0.000 1.123 269 H CB 0.845 30.577 29.762 -0.051 0.000 1.851 269 H HN 0.325 nan 8.280 nan 0.000 0.531 270 G N -0.689 108.246 108.800 0.225 0.000 2.559 270 G HA2 -0.129 3.830 3.960 -0.000 0.000 0.216 270 G HA3 -0.129 3.830 3.960 -0.000 0.000 0.216 270 G C 0.209 175.193 174.900 0.140 0.000 1.126 270 G CA 0.670 45.843 45.100 0.122 0.000 0.778 270 G HN 0.678 nan 8.290 nan 0.000 0.543 271 D N 0.059 120.643 120.400 0.307 0.000 2.339 271 D HA 0.098 4.737 4.640 -0.000 0.000 0.217 271 D C 1.069 177.450 176.300 0.135 0.000 1.050 271 D CA -0.124 53.992 54.000 0.193 0.000 0.856 271 D CB 0.390 41.285 40.800 0.157 0.000 0.922 271 D HN 0.234 nan 8.370 nan 0.000 0.518 272 L N 1.829 123.063 121.223 0.018 0.000 2.453 272 L HA 0.009 4.348 4.340 -0.000 0.000 0.272 272 L C 1.176 178.021 176.870 -0.042 0.000 1.182 272 L CA -0.210 54.574 54.840 -0.092 0.000 0.858 272 L CB 0.581 42.488 42.059 -0.253 0.000 1.120 272 L HN -0.038 nan 8.230 nan 0.000 0.474 273 S N 1.690 117.371 115.700 -0.031 0.000 2.584 273 S HA -0.023 4.447 4.470 -0.000 0.000 0.270 273 S C 0.741 175.320 174.600 -0.034 0.000 1.346 273 S CA -0.489 57.698 58.200 -0.023 0.000 1.018 273 S CB 1.288 64.478 63.200 -0.016 0.000 0.899 273 S HN 0.687 nan 8.310 nan 0.000 0.542 274 Q N 2.573 122.357 119.800 -0.026 0.000 2.133 274 Q HA -0.075 4.265 4.340 -0.000 0.000 0.208 274 Q C 1.997 177.979 176.000 -0.031 0.000 0.991 274 Q CA 2.456 58.243 55.803 -0.028 0.000 0.867 274 Q CB -1.229 27.497 28.738 -0.019 0.000 0.911 274 Q HN 0.978 nan 8.270 nan 0.000 0.417 275 G N -0.005 108.779 108.800 -0.026 0.000 2.480 275 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.216 275 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.216 275 G C 1.136 176.015 174.900 -0.035 0.000 1.200 275 G CA 0.864 45.949 45.100 -0.025 0.000 0.782 275 G HN 0.535 nan 8.290 nan 0.000 0.554 276 E N -0.123 120.051 120.200 -0.043 0.000 2.086 276 E HA -0.233 4.117 4.350 -0.000 0.000 0.200 276 E C 2.501 179.054 176.600 -0.079 0.000 1.012 276 E CA 1.167 57.531 56.400 -0.060 0.000 0.812 276 E CB -0.190 29.468 29.700 -0.070 0.000 0.743 276 E HN 0.402 nan 8.360 nan 0.000 0.453 277 R N 1.146 121.595 120.500 -0.084 0.000 2.083 277 R HA -0.211 4.129 4.340 -0.000 0.000 0.237 277 R C 2.038 178.300 176.300 -0.063 0.000 1.137 277 R CA 1.858 57.903 56.100 -0.092 0.000 0.951 277 R CB -0.077 30.174 30.300 -0.081 0.000 0.851 277 R HN 0.172 nan 8.270 nan 0.000 0.434 278 E N -0.368 119.806 120.200 -0.043 0.000 2.160 278 E HA -0.203 4.146 4.350 -0.000 0.000 0.195 278 E C 2.206 178.794 176.600 -0.020 0.000 0.991 278 E CA 1.390 57.774 56.400 -0.026 0.000 0.810 278 E CB 0.082 29.770 29.700 -0.020 0.000 0.742 278 E HN 0.403 nan 8.360 nan 0.000 0.466 279 R N 0.043 120.527 120.500 -0.027 0.000 2.075 279 R HA -0.046 4.293 4.340 -0.000 0.000 0.226 279 R C 2.462 178.751 176.300 -0.018 0.000 1.114 279 R CA 0.988 57.076 56.100 -0.020 0.000 0.972 279 R CB -0.363 29.923 30.300 -0.023 0.000 0.869 279 R HN 0.038 nan 8.270 nan 0.000 0.437 280 V N 2.153 122.041 119.914 -0.044 0.000 2.233 280 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 280 V C 2.407 178.491 176.094 -0.016 0.000 1.050 280 V CA 1.757 64.023 62.300 -0.057 0.000 1.010 280 V CB -0.560 31.189 31.823 -0.123 0.000 0.637 280 V HN 0.270 nan 8.190 nan 0.000 0.444 281 L N 0.382 121.592 121.223 -0.020 0.000 2.261 281 L HA -0.109 4.230 4.340 -0.000 0.000 0.216 281 L C 2.459 179.386 176.870 0.095 0.000 1.114 281 L CA 1.420 56.289 54.840 0.049 0.000 0.777 281 L CB -0.944 41.124 42.059 0.016 0.000 0.910 281 L HN 0.519 nan 8.230 nan 0.000 0.440 282 G N -0.730 108.099 108.800 0.049 0.000 2.404 282 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.213 282 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.213 282 G C 1.768 176.698 174.900 0.049 0.000 1.189 282 G CA 0.583 45.706 45.100 0.038 0.000 0.796 282 G HN 0.416 nan 8.290 nan 0.000 0.532 283 A N 0.181 123.034 122.820 0.054 0.000 1.978 283 A HA 0.059 4.379 4.320 -0.000 0.000 0.220 283 A C 2.094 179.752 177.584 0.123 0.000 1.170 283 A CA 1.359 53.432 52.037 0.061 0.000 0.636 283 A CB -0.501 18.526 19.000 0.045 0.000 0.810 283 A HN 0.296 nan 8.150 nan 0.000 0.448 284 F N 0.486 120.409 119.950 -0.045 0.000 2.000 284 F HA -0.131 4.396 4.527 -0.001 0.000 0.295 284 F C 2.417 178.193 175.800 -0.040 0.000 1.159 284 F CA 1.736 59.707 58.000 -0.048 0.000 1.171 284 F CB -0.801 38.163 39.000 -0.060 0.000 0.971 284 F HN 0.133 nan 8.300 nan 0.000 0.479 285 R N -0.264 120.226 120.500 -0.016 0.000 2.159 285 R HA -0.310 4.030 4.340 -0.000 0.000 0.249 285 R C 2.166 178.396 176.300 -0.116 0.000 1.136 285 R CA 2.350 58.380 56.100 -0.116 0.000 0.951 285 R CB -0.767 29.511 30.300 -0.037 0.000 0.876 285 R HN 0.371 nan 8.270 nan 0.000 0.440 286 Q N -1.726 118.041 119.800 -0.055 0.000 2.124 286 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 286 Q C 1.323 177.285 176.000 -0.064 0.000 0.977 286 Q CA 1.922 57.697 55.803 -0.047 0.000 0.850 286 Q CB 0.176 28.902 28.738 -0.020 0.000 0.901 286 Q HN 0.673 nan 8.270 nan 0.000 0.429 287 G N -1.072 107.684 108.800 -0.073 0.000 2.229 287 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.189 287 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.189 287 G C 0.750 175.635 174.900 -0.025 0.000 1.000 287 G CA 0.291 45.347 45.100 -0.073 0.000 0.663 287 G HN 0.348 nan 8.290 nan 0.000 0.493 288 E N -0.132 120.067 120.200 -0.002 0.000 2.110 288 E HA 0.070 4.420 4.350 -0.000 0.000 0.193 288 E C 0.737 177.361 176.600 0.041 0.000 0.988 288 E CA 1.363 57.771 56.400 0.014 0.000 0.804 288 E CB 0.029 29.737 29.700 0.013 0.000 0.745 288 E HN 0.355 nan 8.360 nan 0.000 0.458 289 V N 0.521 120.487 119.914 0.086 0.000 2.547 289 V HA 0.267 4.387 4.120 -0.000 0.000 0.299 289 V C 0.822 177.052 176.094 0.227 0.000 1.040 289 V CA -0.330 62.056 62.300 0.143 0.000 0.913 289 V CB 1.760 33.678 31.823 0.160 0.000 0.992 289 V HN 0.132 nan 8.190 nan 0.000 0.449 290 R N 1.817 122.441 120.500 0.207 0.000 2.412 290 R HA 0.338 4.678 4.340 -0.000 0.000 0.212 290 R C -0.643 175.848 176.300 0.318 0.000 0.878 290 R CA 0.228 56.454 56.100 0.211 0.000 1.022 290 R CB 1.350 31.709 30.300 0.099 0.000 1.265 290 R HN 0.530 nan 8.270 nan 0.000 0.620 291 V N 2.319 122.333 119.914 0.166 0.000 2.448 291 V HA 0.338 4.457 4.120 -0.000 0.000 0.295 291 V C -0.919 175.052 176.094 -0.205 0.000 1.025 291 V CA -0.849 61.456 62.300 0.007 0.000 0.859 291 V CB 1.993 33.764 31.823 -0.086 0.000 0.988 291 V HN -0.013 nan 8.190 nan 0.000 0.431 292 L N 5.632 126.593 121.223 -0.436 0.000 2.287 292 L HA 0.561 4.901 4.340 -0.000 0.000 0.287 292 L C -0.180 176.423 176.870 -0.445 0.000 1.022 292 L CA -0.067 54.429 54.840 -0.572 0.000 0.814 292 L CB 1.916 43.413 42.059 -0.935 0.000 1.217 292 L HN 0.496 nan 8.230 nan 0.000 0.420 293 V N 3.947 123.650 119.914 -0.351 0.000 2.333 293 V HA 0.844 4.963 4.120 -0.000 0.000 0.274 293 V C 0.293 176.215 176.094 -0.286 0.000 1.028 293 V CA -0.482 61.628 62.300 -0.316 0.000 0.851 293 V CB 0.711 32.385 31.823 -0.248 0.000 1.000 293 V HN 0.857 nan 8.190 nan 0.000 0.456 294 A N 3.670 126.277 122.820 -0.354 0.000 2.469 294 A HA 0.926 5.246 4.320 -0.000 0.000 0.299 294 A C 0.136 177.684 177.584 -0.060 0.000 1.098 294 A CA -0.380 51.508 52.037 -0.248 0.000 0.737 294 A CB 1.852 20.635 19.000 -0.362 0.000 1.312 294 A HN 0.815 nan 8.150 nan 0.000 0.414 295 T N -1.501 113.088 114.554 0.058 0.000 2.847 295 T HA 0.387 4.737 4.350 -0.000 0.000 0.279 295 T C 0.284 175.139 174.700 0.259 0.000 0.984 295 T CA 0.417 62.611 62.100 0.157 0.000 0.988 295 T CB 0.593 69.521 68.868 0.099 0.000 1.040 295 T HN 0.484 nan 8.240 nan 0.000 0.528 296 D N 0.123 120.653 120.400 0.216 0.000 2.097 296 D HA -0.079 4.561 4.640 -0.000 0.000 0.195 296 D C 2.160 178.518 176.300 0.096 0.000 0.989 296 D CA 0.962 55.046 54.000 0.140 0.000 0.827 296 D CB -0.379 40.447 40.800 0.042 0.000 0.966 296 D HN 0.334 nan 8.370 nan 0.000 0.456 297 V N 1.179 121.136 119.914 0.071 0.000 2.237 297 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 297 V C 2.455 178.571 176.094 0.036 0.000 1.046 297 V CA 1.853 64.177 62.300 0.040 0.000 1.007 297 V CB -0.963 30.881 31.823 0.036 0.000 0.638 297 V HN 0.258 nan 8.190 nan 0.000 0.445 298 A N -0.007 122.841 122.820 0.046 0.000 2.024 298 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 298 A C 2.261 179.851 177.584 0.010 0.000 1.164 298 A CA 1.951 54.000 52.037 0.020 0.000 0.643 298 A CB -0.640 18.370 19.000 0.018 0.000 0.806 298 A HN 0.622 nan 8.150 nan 0.000 0.451 299 A N -0.730 122.128 122.820 0.063 0.000 2.167 299 A HA 0.146 4.465 4.320 -0.000 0.000 0.214 299 A C 1.325 178.938 177.584 0.048 0.000 1.151 299 A CA 0.055 52.146 52.037 0.090 0.000 0.735 299 A CB -0.173 19.035 19.000 0.345 0.000 0.802 299 A HN 0.519 nan 8.150 nan 0.000 0.467 300 R N -0.664 119.844 120.500 0.012 0.000 2.694 300 R HA 0.432 4.771 4.340 -0.000 0.000 0.268 300 R C 0.651 176.936 176.300 -0.025 0.000 1.061 300 R CA 1.243 57.324 56.100 -0.032 0.000 1.133 300 R CB 0.220 30.491 30.300 -0.049 0.000 1.020 300 R HN 0.641 nan 8.270 nan 0.000 0.475 301 G N 0.564 109.343 108.800 -0.035 0.000 2.440 301 G HA2 -0.076 3.883 3.960 -0.000 0.000 0.684 301 G HA3 -0.076 3.883 3.960 -0.000 0.000 0.684 301 G C -0.851 174.041 174.900 -0.014 0.000 1.309 301 G CA -1.032 44.055 45.100 -0.022 0.000 0.931 301 G HN 0.380 nan 8.290 nan 0.000 0.612 302 L N 0.448 121.666 121.223 -0.008 0.000 2.872 302 L HA 0.318 4.658 4.340 -0.000 0.000 0.245 302 L C 1.529 178.402 176.870 0.005 0.000 1.211 302 L CA 0.658 55.497 54.840 -0.001 0.000 1.013 302 L CB 0.462 42.520 42.059 -0.001 0.000 1.326 302 L HN 0.636 nan 8.230 nan 0.000 0.525 303 D N -1.035 119.368 120.400 0.005 0.000 2.360 303 D HA 0.030 4.670 4.640 -0.000 0.000 0.210 303 D C 0.681 176.997 176.300 0.027 0.000 1.047 303 D CA 0.092 54.098 54.000 0.010 0.000 0.854 303 D CB 0.354 41.154 40.800 0.001 0.000 0.936 303 D HN 0.136 nan 8.370 nan 0.000 0.514 304 I N 2.415 123.005 120.570 0.034 0.000 2.352 304 I HA 0.244 4.414 4.170 -0.000 0.000 0.290 304 I C -2.103 174.064 176.117 0.084 0.000 1.036 304 I CA -1.735 59.607 61.300 0.069 0.000 1.336 304 I CB 0.427 38.461 38.000 0.056 0.000 1.407 304 I HN -0.228 nan 8.210 nan 0.000 0.497 305 P HA 0.139 nan 4.420 nan 0.000 0.271 305 P C -0.269 177.067 177.300 0.060 0.000 1.218 305 P CA -0.482 62.649 63.100 0.052 0.000 0.780 305 P CB 0.516 32.207 31.700 -0.015 0.000 0.901 306 Q N 0.572 120.386 119.800 0.022 0.000 2.395 306 Q HA 0.228 4.568 4.340 -0.000 0.000 0.271 306 Q C 0.188 176.187 176.000 -0.002 0.000 1.026 306 Q CA 0.091 55.907 55.803 0.021 0.000 0.900 306 Q CB 0.750 29.495 28.738 0.012 0.000 1.266 306 Q HN 0.390 nan 8.270 nan 0.000 0.430 307 V N -1.513 118.410 119.914 0.015 0.000 3.113 307 V HA 0.376 4.495 4.120 -0.000 0.000 0.316 307 V C 0.403 176.494 176.094 -0.004 0.000 1.125 307 V CA -0.740 61.560 62.300 0.001 0.000 1.026 307 V CB 1.739 33.604 31.823 0.070 0.000 1.080 307 V HN 0.657 nan 8.190 nan 0.000 0.444 308 D N 0.338 120.732 120.400 -0.009 0.000 2.149 308 D HA 0.114 4.754 4.640 -0.000 0.000 0.206 308 D C 0.334 176.643 176.300 0.014 0.000 0.967 308 D CA 1.383 55.386 54.000 0.004 0.000 0.848 308 D CB 0.505 41.306 40.800 0.002 0.000 0.998 308 D HN 0.446 nan 8.370 nan 0.000 0.474 309 L N 0.949 122.180 121.223 0.013 0.000 2.385 309 L HA 0.394 4.733 4.340 -0.000 0.000 0.273 309 L C -1.281 175.584 176.870 -0.007 0.000 0.990 309 L CA -0.695 54.151 54.840 0.009 0.000 0.821 309 L CB 2.451 44.522 42.059 0.020 0.000 1.279 309 L HN -0.335 nan 8.230 nan 0.000 0.412 310 V N 5.609 125.506 119.914 -0.029 0.000 2.398 310 V HA 0.567 4.686 4.120 -0.000 0.000 0.286 310 V C -0.436 175.642 176.094 -0.027 0.000 1.026 310 V CA -0.574 61.700 62.300 -0.042 0.000 0.868 310 V CB 1.801 33.574 31.823 -0.083 0.000 0.982 310 V HN 0.577 nan 8.190 nan 0.000 0.443 311 V N 4.596 124.495 119.914 -0.026 0.000 2.417 311 V HA 0.389 4.508 4.120 -0.000 0.000 0.291 311 V C -0.092 176.024 176.094 0.038 0.000 1.024 311 V CA -0.747 61.577 62.300 0.040 0.000 0.861 311 V CB 1.551 33.407 31.823 0.055 0.000 0.985 311 V HN 0.812 nan 8.190 nan 0.000 0.436 312 H N 5.299 124.452 119.070 0.137 0.000 3.014 312 H HA 0.085 4.640 4.556 -0.000 0.000 0.266 312 H C 0.421 175.846 175.328 0.163 0.000 1.455 312 H CA 0.051 56.200 56.048 0.168 0.000 1.402 312 H CB 0.480 30.316 29.762 0.123 0.000 1.626 312 H HN 0.782 nan 8.280 nan 0.000 0.520 313 Y N 2.966 123.347 120.300 0.135 0.000 2.207 313 Y HA -0.164 4.386 4.550 -0.000 0.000 0.287 313 Y C 0.535 176.498 175.900 0.106 0.000 1.156 313 Y CA 1.294 59.446 58.100 0.087 0.000 1.182 313 Y CB 0.351 38.833 38.460 0.037 0.000 0.979 313 Y HN 0.296 nan 8.280 nan 0.000 0.521 314 R N -0.420 120.223 120.500 0.239 0.000 2.795 314 R HA 0.443 4.783 4.340 -0.000 0.000 0.275 314 R C -1.310 175.105 176.300 0.192 0.000 0.981 314 R CA -0.788 55.405 56.100 0.156 0.000 0.917 314 R CB 1.540 31.940 30.300 0.166 0.000 1.202 314 R HN -0.019 nan 8.270 nan 0.000 0.469 315 L N 3.039 124.346 121.223 0.139 0.000 2.417 315 L HA 0.354 4.694 4.340 -0.000 0.000 0.268 315 L C -1.904 175.049 176.870 0.138 0.000 1.158 315 L CA -1.887 53.032 54.840 0.131 0.000 0.819 315 L CB 0.401 42.504 42.059 0.075 0.000 1.112 315 L HN 0.321 nan 8.230 nan 0.000 0.458 316 P HA 0.118 nan 4.420 nan 0.000 0.275 316 P C -0.489 176.862 177.300 0.085 0.000 1.227 316 P CA -0.356 62.825 63.100 0.135 0.000 0.781 316 P CB 0.658 32.464 31.700 0.175 0.000 0.906 317 D N 0.934 121.376 120.400 0.070 0.000 2.264 317 D HA -0.082 4.558 4.640 -0.000 0.000 0.208 317 D C 1.014 177.337 176.300 0.039 0.000 0.966 317 D CA 1.304 55.334 54.000 0.049 0.000 0.864 317 D CB 0.128 40.955 40.800 0.045 0.000 0.933 317 D HN 0.509 nan 8.370 nan 0.000 0.499 318 R N -1.775 118.754 120.500 0.047 0.000 2.795 318 R HA 0.717 5.057 4.340 -0.000 0.000 0.268 318 R C 0.390 176.723 176.300 0.055 0.000 1.041 318 R CA -0.549 55.573 56.100 0.036 0.000 0.927 318 R CB 0.778 31.093 30.300 0.026 0.000 1.235 318 R HN -0.215 nan 8.270 nan 0.000 0.463 319 A N 0.605 123.448 122.820 0.038 0.000 1.933 319 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 319 A C 1.919 179.545 177.584 0.071 0.000 1.175 319 A CA 1.883 53.959 52.037 0.066 0.000 0.628 319 A CB -0.711 18.305 19.000 0.027 0.000 0.814 319 A HN 0.865 nan 8.150 nan 0.000 0.444 320 E N 0.481 120.676 120.200 -0.009 0.000 2.038 320 E HA -0.111 4.239 4.350 -0.000 0.000 0.195 320 E C 2.041 178.546 176.600 -0.158 0.000 1.000 320 E CA 1.791 58.110 56.400 -0.135 0.000 0.803 320 E CB -0.573 29.056 29.700 -0.118 0.000 0.750 320 E HN 0.454 nan 8.360 nan 0.000 0.448 321 A N -0.463 122.350 122.820 -0.011 0.000 1.986 321 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 321 A C 2.240 179.825 177.584 0.001 0.000 1.171 321 A CA 1.748 53.799 52.037 0.023 0.000 0.640 321 A CB -1.026 18.000 19.000 0.044 0.000 0.811 321 A HN 0.569 nan 8.150 nan 0.000 0.451 322 Y N -0.088 120.186 120.300 -0.043 0.000 2.163 322 Y HA -0.181 4.369 4.550 -0.001 0.000 0.288 322 Y C 2.509 178.405 175.900 -0.006 0.000 1.136 322 Y CA 2.321 60.417 58.100 -0.007 0.000 1.147 322 Y CB -0.351 38.094 38.460 -0.025 0.000 0.987 322 Y HN 0.337 nan 8.280 nan 0.000 0.509 323 Q N -0.617 119.153 119.800 -0.050 0.000 2.046 323 Q HA -0.156 4.183 4.340 -0.000 0.000 0.200 323 Q C 2.107 178.035 176.000 -0.119 0.000 0.975 323 Q CA 2.174 57.916 55.803 -0.100 0.000 0.836 323 Q CB -0.409 28.311 28.738 -0.030 0.000 0.896 323 Q HN 0.703 nan 8.270 nan 0.000 0.428 324 H N -1.007 117.993 119.070 -0.118 0.000 2.387 324 H HA -0.075 4.480 4.556 -0.000 0.000 0.299 324 H C 2.051 177.224 175.328 -0.259 0.000 1.099 324 H CA 1.066 57.030 56.048 -0.139 0.000 1.315 324 H CB 0.249 29.943 29.762 -0.112 0.000 1.380 324 H HN 0.098 nan 8.280 nan 0.000 0.513 325 R N -0.034 120.273 120.500 -0.322 0.000 2.062 325 R HA -0.054 4.286 4.340 -0.000 0.000 0.231 325 R C 2.514 178.559 176.300 -0.424 0.000 1.136 325 R CA 1.437 57.096 56.100 -0.736 0.000 0.948 325 R CB -0.099 29.609 30.300 -0.985 0.000 0.845 325 R HN 0.146 nan 8.270 nan 0.000 0.430 326 S N -0.092 115.332 115.700 -0.461 0.000 2.428 326 S HA -0.045 4.425 4.470 -0.000 0.000 0.230 326 S C 1.814 176.127 174.600 -0.477 0.000 1.014 326 S CA 1.020 58.884 58.200 -0.560 0.000 0.957 326 S CB 0.036 62.737 63.200 -0.832 0.000 0.784 326 S HN 0.576 nan 8.310 nan 0.000 0.499 327 G N 1.598 110.264 108.800 -0.223 0.000 2.534 327 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.217 327 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.217 327 G C 1.292 176.164 174.900 -0.046 0.000 1.128 327 G CA -0.080 44.978 45.100 -0.070 0.000 0.784 327 G HN 0.406 nan 8.290 nan 0.000 0.542 328 R N -0.175 120.293 120.500 -0.054 0.000 2.339 328 R HA 0.031 4.371 4.340 -0.000 0.000 0.199 328 R C 0.514 176.808 176.300 -0.009 0.000 1.018 328 R CA 0.390 56.495 56.100 0.008 0.000 1.036 328 R CB -0.173 30.175 30.300 0.080 0.000 0.899 328 R HN 0.201 nan 8.270 nan 0.000 0.473 329 T N -0.712 113.798 114.554 -0.073 0.000 2.859 329 T HA 0.477 4.826 4.350 -0.000 0.000 0.281 329 T C 0.227 174.931 174.700 0.007 0.000 1.005 329 T CA 0.123 62.189 62.100 -0.056 0.000 1.025 329 T CB 1.563 70.351 68.868 -0.132 0.000 0.977 329 T HN 0.411 nan 8.240 nan 0.000 0.458 330 G N 3.919 112.740 108.800 0.035 0.000 2.462 330 G HA2 -0.097 3.862 3.960 -0.000 0.000 0.124 330 G HA3 -0.097 3.862 3.960 -0.000 0.000 0.124 330 G C -0.105 174.823 174.900 0.047 0.000 1.062 330 G CA -0.209 44.932 45.100 0.069 0.000 0.764 330 G HN 0.972 nan 8.290 nan 0.000 0.485 336 G N -0.432 108.452 108.800 0.139 0.000 2.945 336 G HA2 0.681 4.641 3.960 -0.000 0.000 0.156 336 G HA3 0.681 4.641 3.960 -0.000 0.000 0.156 336 G C -0.278 174.708 174.900 0.143 0.000 1.375 336 G CA -0.635 44.527 45.100 0.103 0.000 1.039 336 G HN 0.672 nan 8.290 nan 0.000 0.586 337 R N -0.969 119.586 120.500 0.092 0.000 2.513 337 R HA 0.556 4.896 4.340 -0.000 0.000 0.301 337 R C -1.640 174.692 176.300 0.055 0.000 0.968 337 R CA -0.408 55.757 56.100 0.109 0.000 0.872 337 R CB 2.061 32.416 30.300 0.090 0.000 1.177 337 R HN 0.246 nan 8.270 nan 0.000 0.444 338 V N 5.145 125.109 119.914 0.083 0.000 2.370 338 V HA 0.396 4.516 4.120 -0.000 0.000 0.283 338 V C -0.416 175.740 176.094 0.105 0.000 1.023 338 V CA -0.692 61.628 62.300 0.034 0.000 0.857 338 V CB 1.683 33.471 31.823 -0.059 0.000 0.985 338 V HN 0.485 nan 8.190 nan 0.000 0.443 339 V N 6.611 126.600 119.914 0.124 0.000 2.495 339 V HA 0.501 4.621 4.120 -0.000 0.000 0.298 339 V C -0.532 175.679 176.094 0.196 0.000 1.031 339 V CA -0.587 61.791 62.300 0.130 0.000 0.871 339 V CB 1.784 33.668 31.823 0.103 0.000 0.988 339 V HN 0.630 nan 8.190 nan 0.000 0.432 340 L N 6.138 127.440 121.223 0.132 0.000 2.287 340 L HA 0.538 4.878 4.340 -0.000 0.000 0.287 340 L C -0.240 176.734 176.870 0.173 0.000 1.022 340 L CA 0.037 54.961 54.840 0.140 0.000 0.814 340 L CB 1.266 43.321 42.059 -0.007 0.000 1.217 340 L HN 0.400 nan 8.230 nan 0.000 0.420 341 L N 4.608 125.910 121.223 0.132 0.000 2.292 341 L HA 0.513 4.853 4.340 -0.000 0.000 0.284 341 L C -0.655 176.268 176.870 0.089 0.000 1.065 341 L CA -0.688 54.172 54.840 0.034 0.000 0.806 341 L CB 0.549 42.557 42.059 -0.084 0.000 1.175 341 L HN 0.586 nan 8.230 nan 0.000 0.431 342 Y N 0.761 121.045 120.300 -0.026 0.000 2.553 342 Y HA 0.865 5.415 4.550 -0.000 0.000 0.347 342 Y C 0.052 175.935 175.900 -0.029 0.000 1.019 342 Y CA -1.113 56.973 58.100 -0.022 0.000 1.032 342 Y CB 1.236 39.699 38.460 0.005 0.000 1.284 342 Y HN 0.518 nan 8.280 nan 0.000 0.466 343 G N 0.867 109.731 108.800 0.108 0.000 2.537 343 G HA2 0.484 4.444 3.960 -0.000 0.000 0.297 343 G HA3 0.484 4.444 3.960 -0.000 0.000 0.297 343 G C -2.282 172.693 174.900 0.125 0.000 1.310 343 G CA -1.954 43.164 45.100 0.029 0.000 1.027 343 G HN 0.484 nan 8.290 nan 0.000 0.505 344 P HA -0.034 nan 4.420 nan 0.000 0.215 344 P C 1.250 178.602 177.300 0.085 0.000 1.157 344 P CA 1.018 64.163 63.100 0.076 0.000 0.863 344 P CB 0.166 31.886 31.700 0.033 0.000 0.787 345 R N -0.358 120.180 120.500 0.063 0.000 2.568 345 R HA 0.260 4.600 4.340 -0.000 0.000 0.288 345 R C 0.948 177.279 176.300 0.051 0.000 1.077 345 R CA 0.167 56.295 56.100 0.047 0.000 1.102 345 R CB -0.272 30.046 30.300 0.030 0.000 1.278 345 R HN 0.232 nan 8.270 nan 0.000 0.560 346 E N 1.508 121.761 120.200 0.089 0.000 2.511 346 E HA 0.022 4.371 4.350 -0.000 0.000 0.209 346 E C 1.543 178.162 176.600 0.032 0.000 0.986 346 E CA -0.116 56.335 56.400 0.085 0.000 0.974 346 E CB 0.426 30.212 29.700 0.144 0.000 1.030 346 E HN 0.370 nan 8.360 nan 0.000 0.490 347 R N 0.001 120.512 120.500 0.019 0.000 2.092 347 R HA -0.032 4.308 4.340 -0.000 0.000 0.231 347 R C 2.104 178.324 176.300 -0.133 0.000 1.119 347 R CA 0.954 56.967 56.100 -0.146 0.000 0.970 347 R CB -0.307 29.949 30.300 -0.074 0.000 0.864 347 R HN -0.076 nan 8.270 nan 0.000 0.440 348 R N 1.020 121.480 120.500 -0.067 0.000 2.105 348 R HA -0.130 4.210 4.340 -0.000 0.000 0.239 348 R C 1.520 177.775 176.300 -0.074 0.000 1.135 348 R CA 2.139 58.200 56.100 -0.065 0.000 0.967 348 R CB -0.147 30.131 30.300 -0.037 0.000 0.861 348 R HN 0.363 nan 8.270 nan 0.000 0.442 349 D N -0.472 119.894 120.400 -0.058 0.000 2.117 349 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 349 D C 1.915 178.169 176.300 -0.076 0.000 0.987 349 D CA 1.189 55.160 54.000 -0.049 0.000 0.829 349 D CB -0.312 40.479 40.800 -0.015 0.000 0.961 349 D HN 0.094 nan 8.370 nan 0.000 0.460 350 V N 1.893 121.735 119.914 -0.119 0.000 2.343 350 V HA -0.233 3.886 4.120 -0.000 0.000 0.247 350 V C 2.324 178.315 176.094 -0.171 0.000 1.051 350 V CA 1.683 63.907 62.300 -0.127 0.000 1.036 350 V CB -0.602 31.055 31.823 -0.277 0.000 0.654 350 V HN 0.228 nan 8.190 nan 0.000 0.451 351 E N 0.770 120.855 120.200 -0.192 0.000 2.110 351 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 351 E C 2.339 178.830 176.600 -0.182 0.000 0.988 351 E CA 1.341 57.620 56.400 -0.202 0.000 0.804 351 E CB -0.366 29.240 29.700 -0.156 0.000 0.745 351 E HN 0.620 nan 8.360 nan 0.000 0.458 352 A N 1.879 124.619 122.820 -0.133 0.000 1.858 352 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 352 A C 2.278 179.785 177.584 -0.128 0.000 1.190 352 A CA 1.038 53.009 52.037 -0.110 0.000 0.617 352 A CB -0.825 18.132 19.000 -0.072 0.000 0.827 352 A HN 0.143 nan 8.150 nan 0.000 0.443 353 L N -0.563 120.587 121.223 -0.123 0.000 2.051 353 L HA -0.283 4.057 4.340 -0.000 0.000 0.214 353 L C 2.668 179.404 176.870 -0.223 0.000 1.076 353 L CA 1.989 56.749 54.840 -0.134 0.000 0.758 353 L CB -0.554 41.456 42.059 -0.081 0.000 0.890 353 L HN 0.528 nan 8.230 nan 0.000 0.433 354 E N -0.746 119.217 120.200 -0.394 0.000 2.153 354 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 354 E C 2.331 178.728 176.600 -0.339 0.000 0.988 354 E CA 0.888 56.908 56.400 -0.632 0.000 0.811 354 E CB 0.052 29.305 29.700 -0.745 0.000 0.746 354 E HN 0.450 nan 8.360 nan 0.000 0.466 355 R N 0.163 120.526 120.500 -0.228 0.000 2.066 355 R HA 0.032 4.372 4.340 -0.000 0.000 0.224 355 R C 2.442 178.676 176.300 -0.109 0.000 1.122 355 R CA 0.819 56.829 56.100 -0.150 0.000 0.974 355 R CB -0.257 29.971 30.300 -0.119 0.000 0.871 355 R HN 0.061 nan 8.270 nan 0.000 0.435 356 A N 0.814 123.576 122.820 -0.097 0.000 1.884 356 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 356 A C 2.258 179.812 177.584 -0.050 0.000 1.197 356 A CA 1.807 53.807 52.037 -0.062 0.000 0.637 356 A CB -0.842 18.127 19.000 -0.052 0.000 0.827 356 A HN 0.161 nan 8.150 nan 0.000 0.450 357 V N -0.781 119.093 119.914 -0.067 0.000 2.970 357 V HA 0.125 4.244 4.120 -0.000 0.000 0.260 357 V C 1.911 177.988 176.094 -0.029 0.000 1.100 357 V CA 1.455 63.746 62.300 -0.015 0.000 1.122 357 V CB -0.886 30.943 31.823 0.009 0.000 0.721 357 V HN 1.288 nan 8.190 nan 0.000 0.483 358 G N 0.552 109.303 108.800 -0.083 0.000 2.168 358 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.257 358 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.257 358 G C 0.279 175.124 174.900 -0.092 0.000 0.997 358 G CA 0.696 45.748 45.100 -0.080 0.000 0.708 358 G HN 0.529 nan 8.290 nan 0.000 0.520 359 R N -0.675 119.742 120.500 -0.139 0.000 2.744 359 R HA 0.603 4.943 4.340 -0.000 0.000 0.279 359 R C -0.287 175.806 176.300 -0.344 0.000 0.977 359 R CA -1.027 54.995 56.100 -0.130 0.000 0.906 359 R CB 0.987 31.301 30.300 0.024 0.000 1.197 359 R HN 0.116 nan 8.270 nan 0.000 0.463 360 R N 3.013 123.357 120.500 -0.259 0.000 2.346 360 R HA 0.286 4.626 4.340 -0.000 0.000 0.311 360 R C -0.790 175.408 176.300 -0.170 0.000 0.983 360 R CA -0.372 55.513 56.100 -0.358 0.000 0.880 360 R CB 0.924 31.112 30.300 -0.188 0.000 1.100 360 R HN 0.466 nan 8.270 nan 0.000 0.453 361 F N 2.350 122.276 119.950 -0.039 0.000 2.424 361 F HA 0.240 4.767 4.527 -0.000 0.000 0.356 361 F C 1.419 177.229 175.800 0.017 0.000 1.110 361 F CA -0.688 57.314 58.000 0.004 0.000 1.161 361 F CB 0.831 39.829 39.000 -0.003 0.000 1.115 361 F HN 0.128 nan 8.300 nan 0.000 0.507 362 K N 4.134 124.662 120.400 0.213 0.000 2.511 362 K HA 0.007 4.327 4.320 -0.000 0.000 0.280 362 K C -0.159 176.531 176.600 0.150 0.000 1.008 362 K CA 0.046 56.415 56.287 0.136 0.000 1.050 362 K CB 0.445 33.014 32.500 0.116 0.000 0.889 362 K HN 0.691 nan 8.250 nan 0.000 0.484 363 R N 2.696 123.266 120.500 0.117 0.000 2.254 363 R HA 0.302 4.641 4.340 -0.000 0.000 0.318 363 R C -1.064 175.305 176.300 0.116 0.000 1.031 363 R CA -0.463 55.720 56.100 0.139 0.000 0.905 363 R CB 1.163 31.538 30.300 0.124 0.000 1.050 363 R HN 0.306 nan 8.270 nan 0.000 0.456 364 V N 4.116 124.105 119.914 0.124 0.000 2.789 364 V HA 0.320 4.439 4.120 -0.000 0.000 0.311 364 V C -0.521 175.616 176.094 0.072 0.000 1.073 364 V CA -1.220 61.134 62.300 0.090 0.000 0.921 364 V CB 2.242 34.117 31.823 0.087 0.000 1.009 364 V HN 0.795 nan 8.190 nan 0.000 0.426 365 N N 3.952 122.683 118.700 0.051 0.000 2.467 365 N HA 0.366 5.105 4.740 -0.000 0.000 0.262 365 N C -2.376 173.148 175.510 0.023 0.000 1.234 365 N CA -0.978 52.089 53.050 0.029 0.000 0.952 365 N CB 0.530 39.032 38.487 0.025 0.000 1.158 365 N HN 0.441 nan 8.380 nan 0.000 0.463 366 P HA 0.222 nan 4.420 nan 0.000 0.271 366 P C -2.469 174.846 177.300 0.024 0.000 1.233 366 P CA -0.761 62.345 63.100 0.011 0.000 0.789 366 P CB -0.599 31.098 31.700 -0.006 0.000 0.951 367 P HA 0.058 nan 4.420 nan 0.000 0.267 367 P C 0.099 177.419 177.300 0.034 0.000 1.200 367 P CA 0.241 63.366 63.100 0.042 0.000 0.772 367 P CB -0.042 31.693 31.700 0.058 0.000 0.855 368 T N -0.413 114.159 114.554 0.031 0.000 2.904 368 T HA 0.275 4.624 4.350 -0.000 0.000 0.290 368 T C -1.923 172.790 174.700 0.021 0.000 1.018 368 T CA -1.802 60.312 62.100 0.023 0.000 1.075 368 T CB 0.631 69.511 68.868 0.019 0.000 0.986 368 T HN 0.157 nan 8.240 nan 0.000 0.523 369 P HA -0.082 nan 4.420 nan 0.000 0.225 369 P C 1.440 178.741 177.300 0.002 0.000 1.148 369 P CA 0.714 63.819 63.100 0.009 0.000 0.779 369 P CB 0.107 31.809 31.700 0.004 0.000 0.780 370 E N 0.446 120.647 120.200 0.003 0.000 2.086 370 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 370 E C 1.663 178.269 176.600 0.010 0.000 0.975 370 E CA 0.936 57.335 56.400 -0.001 0.000 0.813 370 E CB -0.861 28.837 29.700 -0.003 0.000 0.768 370 E HN 0.297 nan 8.360 nan 0.000 0.457 371 E N 1.200 121.412 120.200 0.021 0.000 2.058 371 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 371 E C 2.331 178.953 176.600 0.036 0.000 0.997 371 E CA 1.544 57.965 56.400 0.035 0.000 0.801 371 E CB -0.079 29.646 29.700 0.043 0.000 0.746 371 E HN 0.031 nan 8.360 nan 0.000 0.450 372 V N 1.223 121.155 119.914 0.029 0.000 2.332 372 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 372 V C 2.306 178.372 176.094 -0.046 0.000 1.055 372 V CA 1.556 63.865 62.300 0.015 0.000 1.038 372 V CB -0.364 31.476 31.823 0.029 0.000 0.651 372 V HN 0.238 nan 8.190 nan 0.000 0.450 373 L N 0.120 121.325 121.223 -0.030 0.000 2.083 373 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 373 L C 2.368 179.241 176.870 0.005 0.000 1.083 373 L CA 2.242 57.059 54.840 -0.038 0.000 0.752 373 L CB -0.501 41.538 42.059 -0.032 0.000 0.899 373 L HN 0.379 nan 8.230 nan 0.000 0.433 374 E N -0.492 119.727 120.200 0.033 0.000 2.107 374 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 374 E C 2.121 178.809 176.600 0.147 0.000 0.982 374 E CA 1.210 57.672 56.400 0.104 0.000 0.809 374 E CB -0.229 29.519 29.700 0.080 0.000 0.756 374 E HN 0.514 nan 8.360 nan 0.000 0.459 375 A N 0.747 123.613 122.820 0.076 0.000 1.902 375 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 375 A C 2.069 179.632 177.584 -0.036 0.000 1.181 375 A CA 1.836 53.926 52.037 0.087 0.000 0.623 375 A CB -0.452 18.595 19.000 0.079 0.000 0.818 375 A HN 0.181 nan 8.150 nan 0.000 0.443 376 K N -1.109 119.126 120.400 -0.275 0.000 2.032 376 K HA -0.197 4.123 4.320 -0.000 0.000 0.209 376 K C 1.951 178.500 176.600 -0.085 0.000 1.048 376 K CA 1.712 57.709 56.287 -0.482 0.000 0.927 376 K CB -0.337 31.894 32.500 -0.450 0.000 0.712 376 K HN 0.802 nan 8.250 nan 0.000 0.441 377 W N 2.186 123.413 121.300 -0.122 0.000 2.335 377 W HA -0.260 4.399 4.660 -0.001 0.000 0.311 377 W C 1.917 178.435 176.519 -0.002 0.000 1.213 377 W CA 1.462 58.775 57.345 -0.053 0.000 1.274 377 W CB -0.201 29.235 29.460 -0.041 0.000 1.148 377 W HN 0.067 nan 8.180 nan 0.000 0.498 378 R N -0.336 120.126 120.500 -0.063 0.000 2.081 378 R HA -0.203 4.137 4.340 -0.000 0.000 0.235 378 R C 2.311 178.550 176.300 -0.102 0.000 1.131 378 R CA 1.874 57.883 56.100 -0.151 0.000 0.960 378 R CB -1.107 29.219 30.300 0.044 0.000 0.856 378 R HN 0.334 nan 8.270 nan 0.000 0.436 379 H N -0.046 118.965 119.070 -0.099 0.000 2.387 379 H HA -0.146 4.409 4.556 -0.001 0.000 0.299 379 H C 2.088 177.354 175.328 -0.104 0.000 1.090 379 H CA 1.433 57.460 56.048 -0.035 0.000 1.332 379 H CB 0.149 29.984 29.762 0.122 0.000 1.386 379 H HN 0.182 nan 8.280 nan 0.000 0.516 380 L N 1.073 122.264 121.223 -0.054 0.000 2.141 380 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 380 L C 2.061 178.787 176.870 -0.240 0.000 1.094 380 L CA 1.213 55.974 54.840 -0.132 0.000 0.763 380 L CB -0.576 41.402 42.059 -0.135 0.000 0.908 380 L HN 0.155 nan 8.230 nan 0.000 0.437 381 L N -0.744 120.246 121.223 -0.388 0.000 2.217 381 L HA -0.071 4.269 4.340 -0.000 0.000 0.211 381 L C 2.581 179.311 176.870 -0.234 0.000 1.107 381 L CA 0.774 55.370 54.840 -0.407 0.000 0.783 381 L CB -0.788 40.931 42.059 -0.566 0.000 0.919 381 L HN 0.388 nan 8.230 nan 0.000 0.442 382 A N 0.290 122.999 122.820 -0.185 0.000 1.872 382 A HA -0.154 4.166 4.320 -0.000 0.000 0.214 382 A C 2.382 179.908 177.584 -0.097 0.000 1.187 382 A CA 1.016 52.974 52.037 -0.132 0.000 0.614 382 A CB -0.348 18.568 19.000 -0.139 0.000 0.826 382 A HN 0.256 nan 8.150 nan 0.000 0.442 383 R N -0.244 120.206 120.500 -0.083 0.000 2.097 383 R HA -0.155 4.185 4.340 -0.000 0.000 0.236 383 R C 2.137 178.400 176.300 -0.061 0.000 1.135 383 R CA 1.767 57.834 56.100 -0.055 0.000 0.934 383 R CB -0.910 29.368 30.300 -0.037 0.000 0.846 383 R HN 0.530 nan 8.270 nan 0.000 0.431 384 L N 0.445 121.613 121.223 -0.091 0.000 2.013 384 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 384 L C 2.748 179.577 176.870 -0.068 0.000 1.073 384 L CA 1.492 56.276 54.840 -0.092 0.000 0.753 384 L CB -0.890 41.085 42.059 -0.140 0.000 0.890 384 L HN 0.287 nan 8.230 nan 0.000 0.432 385 A N 0.052 122.824 122.820 -0.080 0.000 2.084 385 A HA -0.219 4.100 4.320 -0.000 0.000 0.221 385 A C 2.367 179.947 177.584 -0.006 0.000 1.161 385 A CA 1.629 53.638 52.037 -0.048 0.000 0.653 385 A CB -0.537 18.425 19.000 -0.063 0.000 0.802 385 A HN 0.401 nan 8.150 nan 0.000 0.457 386 R N -1.054 119.439 120.500 -0.012 0.000 2.200 386 R HA 0.102 4.441 4.340 -0.000 0.000 0.208 386 R C 0.075 176.392 176.300 0.029 0.000 1.033 386 R CA 0.095 56.197 56.100 0.003 0.000 1.000 386 R CB -0.147 30.147 30.300 -0.010 0.000 0.906 386 R HN 0.294 nan 8.270 nan 0.000 0.462 387 V N 4.267 124.210 119.914 0.049 0.000 2.458 387 V HA 0.011 4.131 4.120 -0.000 0.000 0.287 387 V C -2.018 174.165 176.094 0.150 0.000 1.009 387 V CA -0.962 61.397 62.300 0.098 0.000 1.091 387 V CB 0.561 32.461 31.823 0.129 0.000 0.960 387 V HN 0.063 nan 8.190 nan 0.000 0.476 388 P HA 0.079 nan 4.420 nan 0.000 0.271 388 P C 0.900 178.078 177.300 -0.203 0.000 1.216 388 P CA -0.265 62.821 63.100 -0.025 0.000 0.776 388 P CB 0.582 32.258 31.700 -0.041 0.000 0.881 389 E N 6.154 126.150 120.200 -0.340 0.000 2.086 389 E HA -0.310 4.040 4.350 -0.000 0.000 0.200 389 E C 1.186 177.312 176.600 -0.790 0.000 1.012 389 E CA 2.256 58.124 56.400 -0.886 0.000 0.812 389 E CB -0.647 28.801 29.700 -0.420 0.000 0.743 389 E HN 0.616 nan 8.360 nan 0.000 0.453 390 K N 0.746 120.931 120.400 -0.358 0.000 2.044 390 K HA -0.209 4.111 4.320 -0.000 0.000 0.210 390 K C 1.779 178.286 176.600 -0.155 0.000 1.049 390 K CA 1.953 58.111 56.287 -0.216 0.000 0.927 390 K CB -0.498 31.930 32.500 -0.120 0.000 0.713 390 K HN -0.008 nan 8.250 nan 0.000 0.443 391 D N 0.294 120.630 120.400 -0.106 0.000 2.221 391 D HA -0.173 4.467 4.640 -0.000 0.000 0.204 391 D C 1.466 177.889 176.300 0.206 0.000 0.982 391 D CA 1.331 55.359 54.000 0.047 0.000 0.857 391 D CB -0.122 40.710 40.800 0.053 0.000 0.934 391 D HN 0.694 nan 8.370 nan 0.000 0.475 392 Y N -1.857 118.526 120.300 0.138 0.000 2.500 392 Y HA 0.441 4.991 4.550 -0.000 0.000 0.246 392 Y C 1.410 177.433 175.900 0.205 0.000 1.146 392 Y CA -0.588 57.638 58.100 0.209 0.000 1.230 392 Y CB -0.250 38.230 38.460 0.033 0.000 1.214 392 Y HN -0.247 nan 8.280 nan 0.000 0.526 393 R N 0.843 121.364 120.500 0.035 0.000 2.148 393 R HA 0.044 4.383 4.340 -0.000 0.000 0.227 393 R C 1.475 177.750 176.300 -0.043 0.000 1.103 393 R CA 1.514 57.616 56.100 0.004 0.000 0.983 393 R CB -0.275 29.950 30.300 -0.126 0.000 0.874 393 R HN 0.396 nan 8.270 nan 0.000 0.451 394 L N -0.462 120.686 121.223 -0.124 0.000 2.465 394 L HA -0.089 4.251 4.340 -0.000 0.000 0.224 394 L C 1.101 177.577 176.870 -0.657 0.000 1.145 394 L CA 1.012 55.607 54.840 -0.409 0.000 0.834 394 L CB -0.112 41.623 42.059 -0.540 0.000 0.944 394 L HN 0.206 nan 8.230 nan 0.000 0.451 395 Y N -2.065 118.118 120.300 -0.195 0.000 2.462 395 Y HA 0.090 4.639 4.550 -0.000 0.000 0.253 395 Y C 2.318 178.073 175.900 -0.242 0.000 1.095 395 Y CA -0.323 57.609 58.100 -0.280 0.000 1.283 395 Y CB -0.019 38.453 38.460 0.019 0.000 1.138 395 Y HN 0.027 nan 8.280 nan 0.000 0.522 396 Q N 0.904 120.711 119.800 0.011 0.000 2.449 396 Q HA -0.191 4.149 4.340 -0.000 0.000 0.214 396 Q C 0.641 176.585 176.000 -0.094 0.000 0.986 396 Q CA 1.439 57.231 55.803 -0.018 0.000 0.893 396 Q CB -0.055 28.700 28.738 0.028 0.000 0.940 396 Q HN 0.625 nan 8.270 nan 0.000 0.477 397 D N -0.363 119.911 120.400 -0.211 0.000 2.149 397 D HA -0.083 4.557 4.640 -0.000 0.000 0.206 397 D C 1.581 177.882 176.300 0.002 0.000 0.967 397 D CA 0.756 54.655 54.000 -0.168 0.000 0.848 397 D CB -0.203 40.425 40.800 -0.286 0.000 0.998 397 D HN 0.204 nan 8.370 nan 0.000 0.474 398 F N 1.995 121.979 119.950 0.056 0.000 2.216 398 F HA 0.000 4.527 4.527 -0.001 0.000 0.300 398 F C 2.545 178.389 175.800 0.073 0.000 1.085 398 F CA 0.101 58.145 58.000 0.072 0.000 1.326 398 F CB -1.286 37.778 39.000 0.107 0.000 1.027 398 F HN -0.083 nan 8.300 nan 0.000 0.497 399 A N 0.370 123.302 122.820 0.186 0.000 1.929 399 A HA 0.048 4.368 4.320 -0.000 0.000 0.216 399 A C 2.613 180.203 177.584 0.010 0.000 1.176 399 A CA 1.509 53.584 52.037 0.062 0.000 0.628 399 A CB -1.484 17.451 19.000 -0.107 0.000 0.816 399 A HN 0.376 nan 8.150 nan 0.000 0.444 400 G N -0.556 108.240 108.800 -0.007 0.000 2.443 400 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.219 400 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.219 400 G C 1.734 176.712 174.900 0.130 0.000 1.131 400 G CA 0.803 45.918 45.100 0.025 0.000 0.775 400 G HN 0.579 nan 8.290 nan 0.000 0.547 401 R N -0.203 120.389 120.500 0.154 0.000 2.056 401 R HA 0.169 4.508 4.340 -0.000 0.000 0.227 401 R C 2.567 178.973 176.300 0.176 0.000 1.149 401 R CA 0.796 56.991 56.100 0.158 0.000 0.937 401 R CB -0.744 29.660 30.300 0.173 0.000 0.835 401 R HN 0.236 nan 8.270 nan 0.000 0.430 402 L N 0.141 121.489 121.223 0.208 0.000 2.064 402 L HA -0.273 4.067 4.340 -0.000 0.000 0.216 402 L C 2.391 179.403 176.870 0.236 0.000 1.077 402 L CA 1.640 56.605 54.840 0.207 0.000 0.766 402 L CB -0.515 41.692 42.059 0.246 0.000 0.890 402 L HN 0.168 nan 8.230 nan 0.000 0.435 403 F N -0.488 119.490 119.950 0.046 0.000 2.009 403 F HA -0.244 4.283 4.527 -0.000 0.000 0.293 403 F C 2.666 178.483 175.800 0.028 0.000 1.156 403 F CA 1.155 59.176 58.000 0.034 0.000 1.168 403 F CB -0.480 38.540 39.000 0.034 0.000 0.981 403 F HN 0.001 nan 8.300 nan 0.000 0.475 404 A N -0.444 122.521 122.820 0.242 0.000 1.917 404 A HA -0.280 4.040 4.320 -0.000 0.000 0.219 404 A C 1.988 179.620 177.584 0.080 0.000 1.182 404 A CA 1.968 54.083 52.037 0.130 0.000 0.633 404 A CB -1.001 18.065 19.000 0.110 0.000 0.819 404 A HN 0.511 nan 8.150 nan 0.000 0.448 405 E N -0.545 119.706 120.200 0.085 0.000 2.463 405 E HA 0.053 4.403 4.350 -0.000 0.000 0.201 405 E C 0.915 177.532 176.600 0.030 0.000 1.045 405 E CA 0.436 56.869 56.400 0.054 0.000 0.872 405 E CB -0.513 29.223 29.700 0.060 0.000 0.797 405 E HN 0.760 nan 8.360 nan 0.000 0.538 406 G N 1.849 110.660 108.800 0.018 0.000 2.359 406 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.298 406 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.298 406 G C -0.250 174.631 174.900 -0.032 0.000 1.030 406 G CA 0.499 45.584 45.100 -0.025 0.000 1.149 406 G HN 0.214 nan 8.290 nan 0.000 0.512 407 R N 0.207 120.690 120.500 -0.029 0.000 2.335 407 R HA 0.411 4.751 4.340 -0.000 0.000 0.302 407 R C 1.535 177.807 176.300 -0.047 0.000 1.147 407 R CA -0.666 55.419 56.100 -0.026 0.000 1.111 407 R CB 1.111 31.414 30.300 0.005 0.000 1.122 407 R HN 0.174 nan 8.270 nan 0.000 0.557 408 V N 1.852 121.725 119.914 -0.069 0.000 2.358 408 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 408 V C 1.526 177.587 176.094 -0.055 0.000 1.047 408 V CA 1.711 63.962 62.300 -0.083 0.000 1.035 408 V CB -0.107 31.661 31.823 -0.091 0.000 0.658 408 V HN 0.599 nan 8.190 nan 0.000 0.452 409 E N 0.234 120.409 120.200 -0.041 0.000 2.118 409 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 409 E C 2.110 178.700 176.600 -0.018 0.000 0.992 409 E CA 1.264 57.646 56.400 -0.030 0.000 0.804 409 E CB -0.499 29.187 29.700 -0.025 0.000 0.741 409 E HN 0.452 nan 8.360 nan 0.000 0.458 410 V N 0.009 119.919 119.914 -0.008 0.000 2.307 410 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 410 V C 2.219 178.325 176.094 0.020 0.000 1.045 410 V CA 1.320 63.625 62.300 0.009 0.000 1.024 410 V CB -0.486 31.349 31.823 0.021 0.000 0.651 410 V HN 0.136 nan 8.190 nan 0.000 0.449 411 V N 0.528 120.456 119.914 0.023 0.000 2.332 411 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 411 V C 2.714 178.822 176.094 0.023 0.000 1.055 411 V CA 2.084 64.410 62.300 0.043 0.000 1.038 411 V CB -1.126 30.719 31.823 0.038 0.000 0.651 411 V HN 0.564 nan 8.190 nan 0.000 0.450 412 A N -0.297 122.515 122.820 -0.013 0.000 2.019 412 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 412 A C 2.374 179.951 177.584 -0.011 0.000 1.164 412 A CA 1.839 53.858 52.037 -0.031 0.000 0.644 412 A CB -0.555 18.412 19.000 -0.055 0.000 0.805 412 A HN 0.567 nan 8.150 nan 0.000 0.449 413 A N -0.182 122.637 122.820 -0.001 0.000 1.897 413 A HA 0.051 4.371 4.320 -0.000 0.000 0.215 413 A C 2.116 179.709 177.584 0.016 0.000 1.181 413 A CA 1.318 53.357 52.037 0.004 0.000 0.620 413 A CB -0.527 18.475 19.000 0.004 0.000 0.821 413 A HN 0.448 nan 8.150 nan 0.000 0.443 414 L N -0.446 120.794 121.223 0.029 0.000 1.970 414 L HA -0.211 4.128 4.340 -0.000 0.000 0.212 414 L C 2.577 179.474 176.870 0.045 0.000 1.071 414 L CA 1.418 56.282 54.840 0.039 0.000 0.751 414 L CB -0.709 41.383 42.059 0.055 0.000 0.889 414 L HN 0.358 nan 8.230 nan 0.000 0.432 415 L N -0.298 120.961 121.223 0.060 0.000 2.043 415 L HA -0.284 4.055 4.340 -0.000 0.000 0.212 415 L C 2.868 179.767 176.870 0.048 0.000 1.075 415 L CA 1.300 56.189 54.840 0.082 0.000 0.752 415 L CB -0.917 41.197 42.059 0.091 0.000 0.891 415 L HN 0.316 nan 8.230 nan 0.000 0.432 416 A N 0.004 122.837 122.820 0.022 0.000 1.986 416 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 416 A C 2.205 179.798 177.584 0.014 0.000 1.171 416 A CA 1.701 53.744 52.037 0.010 0.000 0.640 416 A CB -0.577 18.423 19.000 0.000 0.000 0.811 416 A HN 0.417 nan 8.150 nan 0.000 0.451 417 L N -1.958 119.277 121.223 0.019 0.000 2.071 417 L HA 0.018 4.357 4.340 -0.000 0.000 0.201 417 L C 2.288 179.171 176.870 0.021 0.000 1.076 417 L CA 0.547 55.398 54.840 0.018 0.000 0.755 417 L CB -0.652 41.418 42.059 0.017 0.000 0.915 417 L HN 0.321 nan 8.230 nan 0.000 0.445 418 L N -0.026 121.213 121.223 0.026 0.000 2.456 418 L HA 0.039 4.378 4.340 -0.000 0.000 0.224 418 L C 0.882 177.767 176.870 0.025 0.000 1.148 418 L CA 1.278 56.132 54.840 0.024 0.000 0.825 418 L CB -0.364 41.710 42.059 0.025 0.000 0.937 418 L HN 0.053 nan 8.230 nan 0.000 0.450 419 L N 0.000 121.241 121.223 0.030 0.000 2.949 419 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 419 L CA 0.000 54.849 54.840 0.015 0.000 0.813 419 L CB 0.000 42.081 42.059 0.037 0.000 0.961 419 L HN 0.000 nan 8.230 nan 0.000 0.502