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 3ozj_1_C DATA FIRST_RESID 227 DATA SEQUENCE NEDMPVERIL EAELAVEPXX XXXXXXXXXX XXXXXNDPVT NICQAADKQL DATA SEQUENCE FTLVEWAKRI PHFSELPLDD QVILLRAGWN ELLIASFSHR SIAVKDGILL DATA SEQUENCE ATGLHVHRNS AHSAGVGAIF DRVLTELVSK MRDMQMDKTE LGCLRAIVLF DATA SEQUENCE NPDSKGLSNP AEVEALREKV YASLEAYCKH KYPEQPGRFA KLLLRLPALR DATA SEQUENCE SIGLKCLEHL FFFKLIGDTP IDTFLMEMLE AP 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 227 N HA 0.000 nan 4.740 nan 0.000 0.220 227 N C 0.000 175.511 175.510 0.001 0.000 1.280 227 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 227 N CB 0.000 38.490 38.487 0.005 0.000 1.341 228 E N 1.512 121.712 120.200 -0.001 0.000 2.057 228 E HA -0.051 4.298 4.350 -0.001 0.000 0.191 228 E C 0.295 176.908 176.600 0.022 0.000 0.959 228 E CA 0.879 57.281 56.400 0.005 0.000 0.828 228 E CB 0.332 30.029 29.700 -0.005 0.000 0.800 228 E HN 0.394 nan 8.360 nan 0.000 0.460 229 D N -0.826 119.585 120.400 0.020 0.000 2.262 229 D HA 0.075 4.714 4.640 -0.001 0.000 0.212 229 D C -0.078 176.284 176.300 0.103 0.000 0.964 229 D CA 0.409 54.439 54.000 0.050 0.000 0.875 229 D CB 0.539 41.331 40.800 -0.014 0.000 0.996 229 D HN 0.007 nan 8.370 nan 0.000 0.497 230 M N 0.857 120.494 119.600 0.061 0.000 2.047 230 M HA 0.392 4.872 4.480 -0.001 0.000 0.342 230 M C -2.627 173.705 176.300 0.054 0.000 1.058 230 M CA -2.079 53.271 55.300 0.084 0.000 0.991 230 M CB 2.130 34.776 32.600 0.076 0.000 1.474 230 M HN -0.284 nan 8.290 nan 0.000 0.419 231 P HA 0.205 nan 4.420 nan 0.000 0.297 231 P C 0.792 178.108 177.300 0.028 0.000 1.319 231 P CA -0.657 62.462 63.100 0.033 0.000 0.810 231 P CB 1.015 32.730 31.700 0.025 0.000 0.947 232 V N 1.508 121.443 119.914 0.035 0.000 2.407 232 V HA -0.249 3.871 4.120 -0.001 0.000 0.248 232 V C 1.488 177.597 176.094 0.025 0.000 1.055 232 V CA 1.656 63.973 62.300 0.028 0.000 1.049 232 V CB -1.480 30.388 31.823 0.076 0.000 0.662 232 V HN 0.307 nan 8.190 nan 0.000 0.455 233 E N 1.115 121.338 120.200 0.040 0.000 2.077 233 E HA -0.123 4.227 4.350 -0.001 0.000 0.193 233 E C 2.397 179.006 176.600 0.015 0.000 0.989 233 E CA 1.507 57.930 56.400 0.038 0.000 0.800 233 E CB -0.393 29.330 29.700 0.039 0.000 0.746 233 E HN 0.597 nan 8.360 nan 0.000 0.452 234 R N 0.516 121.017 120.500 0.002 0.000 2.115 234 R HA -0.031 4.308 4.340 -0.001 0.000 0.230 234 R C 2.327 178.599 176.300 -0.046 0.000 1.111 234 R CA 1.032 57.120 56.100 -0.020 0.000 0.976 234 R CB -0.480 29.806 30.300 -0.023 0.000 0.870 234 R HN 0.278 nan 8.270 nan 0.000 0.445 235 I N 1.114 121.659 120.570 -0.042 0.000 2.252 235 I HA -0.221 3.949 4.170 -0.001 0.000 0.245 235 I C 2.538 178.643 176.117 -0.020 0.000 1.102 235 I CA 0.954 62.214 61.300 -0.066 0.000 1.385 235 I CB -0.238 37.735 38.000 -0.044 0.000 1.064 235 I HN 0.130 nan 8.210 nan 0.000 0.414 236 L N 0.734 121.958 121.223 0.001 0.000 2.201 236 L HA -0.199 4.140 4.340 -0.001 0.000 0.212 236 L C 2.345 179.235 176.870 0.032 0.000 1.105 236 L CA 1.546 56.401 54.840 0.024 0.000 0.775 236 L CB -0.150 41.926 42.059 0.028 0.000 0.913 236 L HN 0.285 nan 8.230 nan 0.000 0.440 237 E N -0.135 120.074 120.200 0.015 0.000 2.051 237 E HA -0.209 4.140 4.350 -0.001 0.000 0.192 237 E C 2.198 178.810 176.600 0.020 0.000 0.991 237 E CA 1.300 57.708 56.400 0.015 0.000 0.799 237 E CB -0.143 29.556 29.700 -0.002 0.000 0.748 237 E HN 0.588 nan 8.360 nan 0.000 0.449 238 A N 1.095 123.910 122.820 -0.008 0.000 1.972 238 A HA -0.206 4.113 4.320 -0.001 0.000 0.219 238 A C 1.940 179.618 177.584 0.158 0.000 1.169 238 A CA 1.250 53.282 52.037 -0.008 0.000 0.635 238 A CB -0.280 18.588 19.000 -0.221 0.000 0.810 238 A HN 0.066 nan 8.150 nan 0.000 0.446 239 E N 0.099 120.401 120.200 0.170 0.000 2.047 239 E HA -0.091 4.258 4.350 -0.001 0.000 0.191 239 E C 2.019 178.684 176.600 0.108 0.000 0.987 239 E CA 0.913 57.425 56.400 0.186 0.000 0.799 239 E CB -0.449 29.316 29.700 0.108 0.000 0.752 239 E HN 0.668 nan 8.360 nan 0.000 0.449 240 L N 0.191 121.460 121.223 0.077 0.000 2.141 240 L HA -0.096 4.243 4.340 -0.001 0.000 0.209 240 L C 2.291 179.199 176.870 0.062 0.000 1.094 240 L CA 1.047 55.923 54.840 0.059 0.000 0.763 240 L CB -0.372 41.716 42.059 0.049 0.000 0.908 240 L HN 0.038 nan 8.230 nan 0.000 0.437 241 A N -0.386 122.476 122.820 0.071 0.000 2.119 241 A HA -0.042 4.277 4.320 -0.001 0.000 0.217 241 A C 1.918 179.552 177.584 0.083 0.000 1.153 241 A CA 1.507 53.584 52.037 0.066 0.000 0.692 241 A CB -0.367 18.665 19.000 0.053 0.000 0.799 241 A HN 0.341 nan 8.150 nan 0.000 0.458 242 V N -2.834 117.145 119.914 0.108 0.000 3.556 242 V HA 0.192 4.311 4.120 -0.001 0.000 0.287 242 V C 0.602 176.739 176.094 0.073 0.000 1.422 242 V CA 0.152 62.520 62.300 0.113 0.000 1.038 242 V CB -0.740 31.195 31.823 0.187 0.000 0.850 242 V HN 0.489 nan 8.190 nan 0.000 0.437 243 E N 2.666 122.901 120.200 0.058 0.000 2.415 243 E HA 0.213 4.563 4.350 -0.001 0.000 0.263 243 E C -1.491 175.129 176.600 0.034 0.000 0.995 243 E CA -1.204 55.219 56.400 0.039 0.000 0.915 243 E CB 0.361 30.086 29.700 0.041 0.000 0.951 243 E HN 0.415 nan 8.360 nan 0.000 0.449 263 D N 1.397 121.763 120.400 -0.056 0.000 2.420 263 D HA 0.389 5.029 4.640 -0.001 0.000 0.255 263 D C -1.997 174.251 176.300 -0.085 0.000 1.185 263 D CA -2.171 51.785 54.000 -0.074 0.000 0.904 263 D CB 1.753 42.503 40.800 -0.083 0.000 1.102 263 D HN -0.117 nan 8.370 nan 0.000 0.534 264 P HA -0.160 nan 4.420 nan 0.000 0.216 264 P C 1.649 178.886 177.300 -0.105 0.000 1.150 264 P CA 0.473 63.522 63.100 -0.084 0.000 0.837 264 P CB 0.471 32.115 31.700 -0.093 0.000 0.786 265 V N -0.247 119.583 119.914 -0.140 0.000 2.407 265 V HA -0.227 3.893 4.120 -0.001 0.000 0.248 265 V C 2.571 178.543 176.094 -0.204 0.000 1.055 265 V CA 2.446 64.623 62.300 -0.206 0.000 1.049 265 V CB -1.666 29.955 31.823 -0.338 0.000 0.662 265 V HN 0.190 nan 8.190 nan 0.000 0.455 266 T N 0.029 114.481 114.554 -0.170 0.000 2.788 266 T HA -0.152 4.197 4.350 -0.001 0.000 0.268 266 T C 1.789 176.436 174.700 -0.088 0.000 1.044 266 T CA 1.489 63.511 62.100 -0.129 0.000 1.139 266 T CB -0.323 68.484 68.868 -0.101 0.000 0.867 266 T HN 0.525 nan 8.240 nan 0.000 0.454 267 N N 1.160 119.811 118.700 -0.081 0.000 2.106 267 N HA 0.015 4.754 4.740 -0.001 0.000 0.188 267 N C 1.844 177.313 175.510 -0.069 0.000 1.029 267 N CA 1.051 54.062 53.050 -0.065 0.000 0.848 267 N CB -0.289 38.162 38.487 -0.060 0.000 1.007 267 N HN 0.396 nan 8.380 nan 0.000 0.423 268 I N 0.715 121.234 120.570 -0.084 0.000 2.850 268 I HA -0.212 3.958 4.170 -0.001 0.000 0.266 268 I C 1.718 177.797 176.117 -0.064 0.000 1.257 268 I CA 0.472 61.714 61.300 -0.097 0.000 1.465 268 I CB -0.167 37.776 38.000 -0.095 0.000 1.091 268 I HN 0.175 nan 8.210 nan 0.000 0.467 269 C N -0.663 118.612 119.300 -0.042 0.000 2.525 269 C HA -0.041 4.418 4.460 -0.001 0.000 0.291 269 C C 2.748 177.749 174.990 0.018 0.000 1.351 269 C CA 0.023 59.042 59.018 0.002 0.000 1.771 269 C CB -0.569 27.169 27.740 -0.004 0.000 2.177 269 C HN 0.522 nan 8.230 nan 0.000 0.510 270 Q N 1.602 121.401 119.800 -0.001 0.000 2.124 270 Q HA -0.165 4.174 4.340 -0.001 0.000 0.202 270 Q C 2.161 178.175 176.000 0.022 0.000 0.977 270 Q CA 1.933 57.745 55.803 0.014 0.000 0.850 270 Q CB -0.189 28.546 28.738 -0.006 0.000 0.901 270 Q HN 0.637 nan 8.270 nan 0.000 0.429 271 A N 0.432 123.249 122.820 -0.005 0.000 1.969 271 A HA -0.005 4.314 4.320 -0.001 0.000 0.218 271 A C 2.171 179.764 177.584 0.016 0.000 1.169 271 A CA 1.395 53.425 52.037 -0.012 0.000 0.635 271 A CB -0.620 18.343 19.000 -0.062 0.000 0.810 271 A HN 0.552 nan 8.150 nan 0.000 0.445 272 A N -0.017 122.820 122.820 0.028 0.000 1.874 272 A HA -0.074 4.246 4.320 -0.001 0.000 0.214 272 A C 1.842 179.473 177.584 0.078 0.000 1.189 272 A CA 1.823 53.893 52.037 0.054 0.000 0.615 272 A CB -0.607 18.437 19.000 0.072 0.000 0.830 272 A HN 0.485 nan 8.150 nan 0.000 0.443 273 D N -0.289 120.178 120.400 0.112 0.000 2.104 273 D HA -0.202 4.437 4.640 -0.001 0.000 0.194 273 D C 1.940 178.436 176.300 0.325 0.000 0.994 273 D CA 1.745 55.854 54.000 0.182 0.000 0.830 273 D CB -0.129 40.807 40.800 0.227 0.000 0.959 273 D HN 0.434 nan 8.370 nan 0.000 0.452 274 K N -0.437 120.108 120.400 0.242 0.000 2.032 274 K HA -0.202 4.118 4.320 -0.001 0.000 0.209 274 K C 2.106 178.840 176.600 0.223 0.000 1.048 274 K CA 1.136 57.560 56.287 0.229 0.000 0.927 274 K CB -0.032 32.523 32.500 0.092 0.000 0.712 274 K HN 0.067 nan 8.250 nan 0.000 0.441 275 Q N 0.913 120.787 119.800 0.124 0.000 2.135 275 Q HA -0.094 4.246 4.340 -0.001 0.000 0.204 275 Q C 2.088 178.130 176.000 0.069 0.000 0.981 275 Q CA 1.213 57.064 55.803 0.081 0.000 0.856 275 Q CB -0.248 28.511 28.738 0.035 0.000 0.902 275 Q HN 0.392 nan 8.270 nan 0.000 0.425 276 L N -1.027 120.187 121.223 -0.014 0.000 2.131 276 L HA -0.157 4.183 4.340 -0.001 0.000 0.210 276 L C 2.053 178.850 176.870 -0.121 0.000 1.092 276 L CA 0.743 55.416 54.840 -0.278 0.000 0.759 276 L CB -0.435 41.089 42.059 -0.893 0.000 0.903 276 L HN 0.151 nan 8.230 nan 0.000 0.435 277 F N 0.305 120.350 119.950 0.159 0.000 2.102 277 F HA -0.258 4.269 4.527 -0.001 0.000 0.298 277 F C 2.946 178.867 175.800 0.201 0.000 1.105 277 F CA 2.014 60.229 58.000 0.358 0.000 1.239 277 F CB -0.826 38.345 39.000 0.285 0.000 0.991 277 F HN 0.186 nan 8.300 nan 0.000 0.474 278 T N -1.564 113.174 114.554 0.308 0.000 2.951 278 T HA -0.153 4.197 4.350 -0.001 0.000 0.268 278 T C 1.912 176.717 174.700 0.174 0.000 1.073 278 T CA 1.003 63.224 62.100 0.203 0.000 1.134 278 T CB -0.696 68.259 68.868 0.145 0.000 0.884 278 T HN 0.196 nan 8.240 nan 0.000 0.479 279 L N 1.603 122.902 121.223 0.127 0.000 2.046 279 L HA 0.061 4.400 4.340 -0.001 0.000 0.208 279 L C 2.552 179.543 176.870 0.202 0.000 1.077 279 L CA 1.337 56.240 54.840 0.106 0.000 0.747 279 L CB -0.620 41.440 42.059 0.001 0.000 0.896 279 L HN 0.191 nan 8.230 nan 0.000 0.432 280 V N -0.252 119.773 119.914 0.186 0.000 2.295 280 V HA -0.280 3.839 4.120 -0.001 0.000 0.246 280 V C 2.465 178.674 176.094 0.192 0.000 1.049 280 V CA 2.090 64.509 62.300 0.199 0.000 1.024 280 V CB -0.907 31.045 31.823 0.215 0.000 0.648 280 V HN 0.501 nan 8.190 nan 0.000 0.447 281 E N -0.828 119.487 120.200 0.192 0.000 2.110 281 E HA -0.290 4.059 4.350 -0.001 0.000 0.193 281 E C 1.936 178.620 176.600 0.140 0.000 0.988 281 E CA 1.691 58.184 56.400 0.154 0.000 0.804 281 E CB -0.292 29.499 29.700 0.151 0.000 0.745 281 E HN 0.816 nan 8.360 nan 0.000 0.458 282 W N 1.843 123.139 121.300 -0.006 0.000 2.338 282 W HA -0.218 4.441 4.660 -0.001 0.000 0.304 282 W C 2.336 178.794 176.519 -0.102 0.000 1.212 282 W CA 2.104 59.421 57.345 -0.048 0.000 1.264 282 W CB -0.264 29.157 29.460 -0.066 0.000 1.142 282 W HN 0.003 nan 8.180 nan 0.000 0.512 283 A N 0.662 123.455 122.820 -0.046 0.000 1.930 283 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 283 A C 1.972 179.311 177.584 -0.409 0.000 1.175 283 A CA 1.854 53.582 52.037 -0.515 0.000 0.627 283 A CB -0.697 18.044 19.000 -0.433 0.000 0.815 283 A HN 0.402 nan 8.150 nan 0.000 0.443 284 K N -0.529 119.851 120.400 -0.034 0.000 2.063 284 K HA -0.122 4.198 4.320 -0.001 0.000 0.208 284 K C 2.026 178.612 176.600 -0.023 0.000 1.048 284 K CA 1.477 57.833 56.287 0.114 0.000 0.928 284 K CB -0.180 32.377 32.500 0.095 0.000 0.713 284 K HN 0.359 nan 8.250 nan 0.000 0.442 285 R N 0.346 120.750 120.500 -0.160 0.000 2.316 285 R HA 0.053 4.393 4.340 -0.001 0.000 0.202 285 R C 0.348 176.484 176.300 -0.274 0.000 1.029 285 R CA 0.287 56.271 56.100 -0.194 0.000 1.018 285 R CB 0.103 30.297 30.300 -0.176 0.000 0.888 285 R HN 0.091 nan 8.270 nan 0.000 0.471 286 I N 2.392 122.741 120.570 -0.369 0.000 2.342 286 I HA 0.192 4.361 4.170 -0.001 0.000 0.291 286 I C -2.157 173.907 176.117 -0.088 0.000 1.010 286 I CA -2.859 58.237 61.300 -0.340 0.000 1.308 286 I CB 1.274 38.915 38.000 -0.599 0.000 1.400 286 I HN -0.337 nan 8.210 nan 0.000 0.488 287 P HA -0.011 nan 4.420 nan 0.000 0.258 287 P C 0.010 177.461 177.300 0.252 0.000 1.187 287 P CA 0.842 63.951 63.100 0.016 0.000 0.767 287 P CB -0.022 31.743 31.700 0.108 0.000 0.770 288 H N -0.124 119.028 119.070 0.138 0.000 3.433 288 H HA -0.204 4.352 4.556 -0.001 0.000 0.197 288 H C 0.903 176.369 175.328 0.230 0.000 1.059 288 H CA 0.548 56.682 56.048 0.144 0.000 1.185 288 H CB -2.000 27.821 29.762 0.098 0.000 1.106 288 H HN 0.409 nan 8.280 nan 0.000 0.329 289 F N 2.243 122.309 119.950 0.194 0.000 2.113 289 F HA -0.071 4.456 4.527 -0.001 0.000 0.297 289 F C 2.181 178.048 175.800 0.111 0.000 1.103 289 F CA 1.972 60.083 58.000 0.184 0.000 1.248 289 F CB -0.058 38.963 39.000 0.035 0.000 0.999 289 F HN 0.022 nan 8.300 nan 0.000 0.475 290 S N -0.016 115.680 115.700 -0.007 0.000 2.603 290 S HA -0.083 4.387 4.470 -0.001 0.000 0.229 290 S C 1.359 175.904 174.600 -0.090 0.000 0.972 290 S CA 0.608 58.745 58.200 -0.105 0.000 0.935 290 S CB -0.500 62.701 63.200 0.001 0.000 0.769 290 S HN 0.507 nan 8.310 nan 0.000 0.536 291 E N 0.616 120.792 120.200 -0.041 0.000 2.489 291 E HA 0.145 4.495 4.350 -0.001 0.000 0.193 291 E C -0.364 176.210 176.600 -0.043 0.000 1.057 291 E CA 0.131 56.523 56.400 -0.013 0.000 0.866 291 E CB 0.112 29.849 29.700 0.061 0.000 0.916 291 E HN 0.447 nan 8.360 nan 0.000 0.500 292 L N 2.201 123.359 121.223 -0.107 0.000 2.325 292 L HA 0.391 4.730 4.340 -0.001 0.000 0.278 292 L C -2.217 174.577 176.870 -0.128 0.000 1.023 292 L CA -2.582 52.191 54.840 -0.112 0.000 0.811 292 L CB 0.923 42.906 42.059 -0.127 0.000 1.249 292 L HN -0.215 nan 8.230 nan 0.000 0.431 293 P HA -0.043 nan 4.420 nan 0.000 0.267 293 P C 0.593 177.846 177.300 -0.077 0.000 1.200 293 P CA -0.358 62.703 63.100 -0.064 0.000 0.772 293 P CB 1.085 32.762 31.700 -0.038 0.000 0.855 294 L N 2.342 123.528 121.223 -0.061 0.000 2.042 294 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 294 L C 1.806 178.657 176.870 -0.031 0.000 1.076 294 L CA 2.076 56.884 54.840 -0.055 0.000 0.749 294 L CB -1.144 40.898 42.059 -0.028 0.000 0.893 294 L HN 0.253 nan 8.230 nan 0.000 0.432 295 D N -0.379 120.010 120.400 -0.018 0.000 2.123 295 D HA -0.188 4.452 4.640 -0.001 0.000 0.196 295 D C 1.754 178.061 176.300 0.011 0.000 0.992 295 D CA 1.430 55.430 54.000 0.001 0.000 0.833 295 D CB -0.084 40.717 40.800 0.001 0.000 0.954 295 D HN 0.421 nan 8.370 nan 0.000 0.455 296 D N 0.163 120.562 120.400 -0.002 0.000 2.144 296 D HA -0.104 4.535 4.640 -0.001 0.000 0.200 296 D C 2.136 178.455 176.300 0.032 0.000 0.978 296 D CA 0.637 54.646 54.000 0.014 0.000 0.833 296 D CB -0.181 40.617 40.800 -0.002 0.000 0.961 296 D HN 0.341 nan 8.370 nan 0.000 0.470 297 Q N 0.017 119.792 119.800 -0.042 0.000 2.050 297 Q HA -0.091 4.248 4.340 -0.001 0.000 0.202 297 Q C 2.301 178.393 176.000 0.154 0.000 0.980 297 Q CA 0.889 56.666 55.803 -0.044 0.000 0.840 297 Q CB -0.034 28.551 28.738 -0.256 0.000 0.898 297 Q HN 0.154 nan 8.270 nan 0.000 0.424 298 V N 1.074 121.045 119.914 0.095 0.000 2.407 298 V HA -0.258 3.861 4.120 -0.001 0.000 0.248 298 V C 2.092 178.250 176.094 0.108 0.000 1.055 298 V CA 1.503 63.867 62.300 0.106 0.000 1.049 298 V CB -0.423 31.437 31.823 0.061 0.000 0.662 298 V HN 0.353 nan 8.190 nan 0.000 0.455 299 I N -0.774 119.856 120.570 0.099 0.000 2.252 299 I HA -0.241 3.928 4.170 -0.001 0.000 0.245 299 I C 2.310 178.512 176.117 0.143 0.000 1.102 299 I CA 1.471 62.832 61.300 0.102 0.000 1.385 299 I CB -0.266 37.784 38.000 0.083 0.000 1.064 299 I HN 0.257 nan 8.210 nan 0.000 0.414 300 L N 0.106 121.445 121.223 0.192 0.000 2.083 300 L HA -0.216 4.123 4.340 -0.001 0.000 0.209 300 L C 2.519 179.524 176.870 0.225 0.000 1.083 300 L CA 1.281 56.266 54.840 0.241 0.000 0.752 300 L CB -0.332 41.945 42.059 0.363 0.000 0.899 300 L HN 0.312 nan 8.230 nan 0.000 0.433 301 L N -0.809 120.557 121.223 0.239 0.000 2.109 301 L HA -0.174 4.166 4.340 -0.001 0.000 0.207 301 L C 2.750 179.713 176.870 0.154 0.000 1.086 301 L CA 1.141 56.096 54.840 0.191 0.000 0.760 301 L CB -0.373 41.812 42.059 0.211 0.000 0.910 301 L HN 0.256 nan 8.230 nan 0.000 0.437 302 R N -0.393 120.175 120.500 0.113 0.000 2.115 302 R HA -0.065 4.275 4.340 -0.001 0.000 0.226 302 R C 2.199 178.603 176.300 0.173 0.000 1.100 302 R CA 1.076 57.207 56.100 0.052 0.000 0.980 302 R CB -0.160 30.145 30.300 0.008 0.000 0.875 302 R HN 0.286 nan 8.270 nan 0.000 0.445 303 A N -0.136 122.792 122.820 0.181 0.000 2.119 303 A HA 0.022 4.341 4.320 -0.001 0.000 0.217 303 A C 1.579 179.282 177.584 0.198 0.000 1.153 303 A CA 1.463 53.611 52.037 0.185 0.000 0.692 303 A CB 0.097 19.185 19.000 0.147 0.000 0.799 303 A HN 0.420 nan 8.150 nan 0.000 0.458 304 G N -1.729 107.205 108.800 0.222 0.000 4.165 304 G HA2 0.195 4.154 3.960 -0.001 0.000 0.287 304 G HA3 0.195 4.154 3.960 -0.001 0.000 0.287 304 G C 0.901 175.859 174.900 0.098 0.000 1.019 304 G CA 0.469 45.645 45.100 0.126 0.000 0.806 304 G HN 0.583 nan 8.290 nan 0.000 0.447 305 W N 1.097 122.366 121.300 -0.053 0.000 2.363 305 W HA -0.078 4.582 4.660 -0.001 0.000 0.296 305 W C 1.056 177.517 176.519 -0.097 0.000 1.212 305 W CA 0.919 58.210 57.345 -0.090 0.000 1.260 305 W CB -0.895 28.506 29.460 -0.099 0.000 1.131 305 W HN 0.098 nan 8.180 nan 0.000 0.530 306 N N 1.207 119.286 118.700 -1.035 0.000 2.080 306 N HA -0.171 4.568 4.740 -0.001 0.000 0.189 306 N C 1.696 176.952 175.510 -0.423 0.000 1.036 306 N CA 1.985 54.532 53.050 -0.838 0.000 0.846 306 N CB -0.564 37.429 38.487 -0.822 0.000 1.015 306 N HN 0.383 nan 8.380 nan 0.000 0.423 307 E N 0.796 120.814 120.200 -0.303 0.000 2.110 307 E HA -0.098 4.252 4.350 -0.001 0.000 0.193 307 E C 2.160 178.609 176.600 -0.250 0.000 0.988 307 E CA 0.600 56.862 56.400 -0.231 0.000 0.804 307 E CB -0.010 29.599 29.700 -0.151 0.000 0.745 307 E HN 0.279 nan 8.360 nan 0.000 0.458 308 L N 0.459 121.537 121.223 -0.243 0.000 1.988 308 L HA -0.174 4.165 4.340 -0.001 0.000 0.207 308 L C 2.425 179.092 176.870 -0.339 0.000 1.071 308 L CA 0.932 55.593 54.840 -0.299 0.000 0.744 308 L CB -0.340 41.545 42.059 -0.291 0.000 0.893 308 L HN 0.152 nan 8.230 nan 0.000 0.433 309 L N -0.619 120.440 121.223 -0.273 0.000 2.265 309 L HA -0.200 4.140 4.340 -0.001 0.000 0.215 309 L C 2.424 179.155 176.870 -0.232 0.000 1.117 309 L CA 1.022 55.746 54.840 -0.193 0.000 0.782 309 L CB -0.420 41.589 42.059 -0.082 0.000 0.914 309 L HN 0.282 nan 8.230 nan 0.000 0.441 310 I N 0.240 120.578 120.570 -0.388 0.000 2.202 310 I HA -0.241 3.928 4.170 -0.001 0.000 0.242 310 I C 2.690 178.274 176.117 -0.888 0.000 1.091 310 I CA 1.282 62.123 61.300 -0.766 0.000 1.368 310 I CB -0.257 37.435 38.000 -0.513 0.000 1.058 310 I HN 0.191 nan 8.210 nan 0.000 0.410 311 A N -0.396 122.120 122.820 -0.508 0.000 2.119 311 A HA -0.091 4.228 4.320 -0.001 0.000 0.216 311 A C 2.382 179.780 177.584 -0.310 0.000 1.152 311 A CA 1.342 53.154 52.037 -0.376 0.000 0.708 311 A CB -0.396 18.440 19.000 -0.274 0.000 0.805 311 A HN 0.366 nan 8.150 nan 0.000 0.460 312 S N 0.220 115.727 115.700 -0.322 0.000 2.343 312 S HA -0.145 4.325 4.470 -0.001 0.000 0.219 312 S C 1.636 176.183 174.600 -0.089 0.000 1.033 312 S CA 1.670 59.742 58.200 -0.214 0.000 1.014 312 S CB -0.647 62.428 63.200 -0.207 0.000 0.915 312 S HN 0.927 nan 8.310 nan 0.000 0.435 313 F N 2.191 122.078 119.950 -0.106 0.000 2.451 313 F HA 0.167 4.693 4.527 -0.001 0.000 0.299 313 F C 1.968 177.724 175.800 -0.074 0.000 1.101 313 F CA 0.462 58.411 58.000 -0.085 0.000 1.436 313 F CB -1.039 37.902 39.000 -0.098 0.000 1.074 313 F HN 0.004 nan 8.300 nan 0.000 0.553 314 S N -0.215 115.345 115.700 -0.234 0.000 2.355 314 S HA -0.195 4.275 4.470 -0.001 0.000 0.222 314 S C 2.012 176.594 174.600 -0.030 0.000 1.031 314 S CA 1.180 59.290 58.200 -0.151 0.000 0.993 314 S CB -0.790 62.240 63.200 -0.283 0.000 0.859 314 S HN 0.613 nan 8.310 nan 0.000 0.453 315 H N 1.306 120.311 119.070 -0.107 0.000 2.423 315 H HA 0.080 4.636 4.556 -0.001 0.000 0.297 315 H C 2.229 177.542 175.328 -0.025 0.000 1.075 315 H CA 1.115 57.124 56.048 -0.066 0.000 1.342 315 H CB -0.015 29.702 29.762 -0.076 0.000 1.395 315 H HN 0.208 nan 8.280 nan 0.000 0.530 316 R N 0.347 120.922 120.500 0.125 0.000 2.339 316 R HA 0.001 4.341 4.340 -0.001 0.000 0.199 316 R C 0.627 176.961 176.300 0.056 0.000 1.018 316 R CA 0.653 56.810 56.100 0.095 0.000 1.036 316 R CB 0.303 30.656 30.300 0.088 0.000 0.899 316 R HN 0.078 nan 8.270 nan 0.000 0.473 317 S N 0.268 115.986 115.700 0.030 0.000 2.629 317 S HA 0.085 4.554 4.470 -0.001 0.000 0.236 317 S C 1.412 175.998 174.600 -0.024 0.000 1.010 317 S CA -0.397 57.818 58.200 0.025 0.000 0.981 317 S CB 0.366 63.598 63.200 0.052 0.000 0.919 317 S HN 0.448 nan 8.310 nan 0.000 0.514 318 I N -0.326 120.198 120.570 -0.077 0.000 2.567 318 I HA -0.045 4.124 4.170 -0.001 0.000 0.257 318 I C 2.108 178.185 176.117 -0.066 0.000 1.184 318 I CA 1.099 62.333 61.300 -0.110 0.000 1.451 318 I CB -0.539 37.333 38.000 -0.213 0.000 1.089 318 I HN 0.214 nan 8.210 nan 0.000 0.441 319 A N 2.191 124.990 122.820 -0.035 0.000 1.872 319 A HA 0.074 4.393 4.320 -0.001 0.000 0.214 319 A C 1.493 179.070 177.584 -0.012 0.000 1.187 319 A CA 1.235 53.263 52.037 -0.014 0.000 0.614 319 A CB -1.049 17.957 19.000 0.010 0.000 0.826 319 A HN 0.408 nan 8.150 nan 0.000 0.442 320 V N -2.473 117.443 119.914 0.004 0.000 2.924 320 V HA 0.230 4.350 4.120 -0.001 0.000 0.305 320 V C 0.917 176.990 176.094 -0.036 0.000 1.073 320 V CA -0.603 61.691 62.300 -0.010 0.000 1.098 320 V CB 0.591 32.442 31.823 0.047 0.000 1.000 320 V HN 0.349 nan 8.190 nan 0.000 0.484 321 K N 1.065 121.427 120.400 -0.063 0.000 2.025 321 K HA 0.148 4.467 4.320 -0.001 0.000 0.211 321 K C 0.208 176.758 176.600 -0.082 0.000 1.029 321 K CA 1.038 57.284 56.287 -0.069 0.000 0.948 321 K CB -0.101 32.355 32.500 -0.073 0.000 0.768 321 K HN 0.823 nan 8.250 nan 0.000 0.446 322 D N 0.250 120.562 120.400 -0.147 0.000 2.461 322 D HA 0.457 5.097 4.640 -0.001 0.000 0.240 322 D C -0.089 176.100 176.300 -0.185 0.000 1.094 322 D CA 0.207 54.118 54.000 -0.147 0.000 0.868 322 D CB 1.378 42.091 40.800 -0.146 0.000 1.062 322 D HN 0.430 nan 8.370 nan 0.000 0.530 323 G N 0.965 109.756 108.800 -0.014 0.000 2.359 323 G HA2 0.281 4.240 3.960 -0.001 0.000 0.293 323 G HA3 0.281 4.240 3.960 -0.001 0.000 0.293 323 G C -1.402 173.554 174.900 0.094 0.000 1.300 323 G CA -0.801 44.373 45.100 0.123 0.000 0.888 323 G HN 0.398 nan 8.290 nan 0.000 0.541 324 I N -2.083 118.585 120.570 0.163 0.000 2.934 324 I HA 0.868 5.037 4.170 -0.001 0.000 0.306 324 I C -0.652 175.504 176.117 0.066 0.000 1.110 324 I CA -1.342 60.009 61.300 0.084 0.000 1.019 324 I CB 2.486 40.473 38.000 -0.020 0.000 1.227 324 I HN 0.688 nan 8.210 nan 0.000 0.434 325 L N 4.836 126.033 121.223 -0.043 0.000 2.313 325 L HA 0.601 4.940 4.340 -0.001 0.000 0.283 325 L C -1.065 175.663 176.870 -0.236 0.000 1.013 325 L CA -0.731 53.922 54.840 -0.311 0.000 0.816 325 L CB 1.535 43.470 42.059 -0.206 0.000 1.236 325 L HN 0.643 nan 8.230 nan 0.000 0.419 326 L N 4.261 125.316 121.223 -0.281 0.000 2.399 326 L HA 0.381 4.720 4.340 -0.001 0.000 0.266 326 L C 1.511 178.295 176.870 -0.143 0.000 1.114 326 L CA -0.312 54.405 54.840 -0.205 0.000 0.804 326 L CB 1.441 43.391 42.059 -0.182 0.000 1.146 326 L HN 0.817 nan 8.230 nan 0.000 0.451 327 A N 0.927 123.692 122.820 -0.093 0.000 1.978 327 A HA -0.185 4.134 4.320 -0.001 0.000 0.220 327 A C 2.094 179.649 177.584 -0.049 0.000 1.170 327 A CA 2.245 54.252 52.037 -0.049 0.000 0.636 327 A CB -0.981 18.006 19.000 -0.023 0.000 0.810 327 A HN 0.930 nan 8.150 nan 0.000 0.448 328 T N -3.671 110.846 114.554 -0.062 0.000 2.977 328 T HA 0.265 4.614 4.350 -0.001 0.000 0.271 328 T C 1.611 176.277 174.700 -0.057 0.000 1.105 328 T CA 1.294 63.363 62.100 -0.051 0.000 1.116 328 T CB -0.452 68.385 68.868 -0.052 0.000 0.878 328 T HN 1.760 nan 8.240 nan 0.000 0.509 329 G N 0.470 109.216 108.800 -0.090 0.000 2.176 329 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.253 329 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.253 329 G C -0.067 174.764 174.900 -0.115 0.000 0.979 329 G CA 0.049 45.091 45.100 -0.096 0.000 0.641 329 G HN 0.478 nan 8.290 nan 0.000 0.530 330 L N 0.155 121.305 121.223 -0.121 0.000 2.479 330 L HA 0.658 4.998 4.340 -0.001 0.000 0.248 330 L C 0.720 177.456 176.870 -0.223 0.000 1.205 330 L CA -0.636 54.159 54.840 -0.076 0.000 0.817 330 L CB 0.260 42.292 42.059 -0.044 0.000 1.162 330 L HN 0.283 nan 8.230 nan 0.000 0.486 331 H N -1.363 117.711 119.070 0.007 0.000 2.538 331 H HA 0.612 5.168 4.556 -0.001 0.000 0.353 331 H C -0.962 174.390 175.328 0.041 0.000 1.109 331 H CA -0.595 55.468 56.048 0.024 0.000 1.192 331 H CB 1.796 31.577 29.762 0.031 0.000 1.555 331 H HN 0.173 nan 8.280 nan 0.000 0.518 332 V N 2.711 122.731 119.914 0.176 0.000 2.326 332 V HA 0.144 4.263 4.120 -0.001 0.000 0.281 332 V C 0.058 176.318 176.094 0.277 0.000 1.015 332 V CA -0.749 61.654 62.300 0.171 0.000 0.823 332 V CB 0.429 32.343 31.823 0.152 0.000 1.009 332 V HN 0.815 nan 8.190 nan 0.000 0.436 333 H N 3.715 122.836 119.070 0.084 0.000 2.607 333 H HA 0.306 4.861 4.556 -0.001 0.000 0.367 333 H C 1.423 176.721 175.328 -0.050 0.000 1.181 333 H CA -0.229 55.864 56.048 0.075 0.000 1.402 333 H CB 1.001 30.775 29.762 0.020 0.000 1.474 333 H HN 0.513 nan 8.280 nan 0.000 0.596 334 R N 1.882 122.635 120.500 0.420 0.000 2.091 334 R HA -0.179 4.160 4.340 -0.001 0.000 0.238 334 R C 1.714 178.078 176.300 0.107 0.000 1.136 334 R CA 2.129 58.378 56.100 0.248 0.000 0.959 334 R CB -0.238 30.251 30.300 0.316 0.000 0.856 334 R HN 0.770 nan 8.270 nan 0.000 0.437 335 N N -0.427 118.393 118.700 0.200 0.000 2.166 335 N HA -0.149 4.590 4.740 -0.001 0.000 0.186 335 N C 1.760 177.218 175.510 -0.086 0.000 1.019 335 N CA 1.058 54.062 53.050 -0.077 0.000 0.856 335 N CB -0.108 38.187 38.487 -0.321 0.000 0.993 335 N HN 0.044 nan 8.380 nan 0.000 0.426 336 S N 0.319 115.946 115.700 -0.121 0.000 2.368 336 S HA -0.042 4.427 4.470 -0.001 0.000 0.225 336 S C 2.038 176.536 174.600 -0.171 0.000 1.030 336 S CA 1.077 59.204 58.200 -0.122 0.000 0.999 336 S CB -0.207 62.946 63.200 -0.080 0.000 0.844 336 S HN 0.443 nan 8.310 nan 0.000 0.459 337 A N 0.126 122.744 122.820 -0.336 0.000 1.930 337 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 337 A C 1.841 179.308 177.584 -0.195 0.000 1.175 337 A CA 2.075 53.851 52.037 -0.435 0.000 0.627 337 A CB -1.077 17.213 19.000 -1.182 0.000 0.815 337 A HN 0.761 nan 8.150 nan 0.000 0.443 338 H N 0.988 119.939 119.070 -0.198 0.000 2.389 338 H HA -0.097 4.459 4.556 -0.001 0.000 0.299 338 H C 2.263 177.558 175.328 -0.054 0.000 1.081 338 H CA 2.128 58.124 56.048 -0.087 0.000 1.345 338 H CB -0.092 29.637 29.762 -0.054 0.000 1.393 338 H HN 0.521 nan 8.280 nan 0.000 0.520 339 S N -0.976 114.668 115.700 -0.094 0.000 2.481 339 S HA 0.062 4.531 4.470 -0.001 0.000 0.231 339 S C 1.831 176.368 174.600 -0.106 0.000 0.996 339 S CA 0.465 58.603 58.200 -0.104 0.000 0.942 339 S CB 0.018 63.189 63.200 -0.048 0.000 0.768 339 S HN 0.521 nan 8.310 nan 0.000 0.520 340 A N 0.075 122.834 122.820 -0.101 0.000 2.470 340 A HA 0.685 5.004 4.320 -0.001 0.000 0.251 340 A C 1.434 179.003 177.584 -0.024 0.000 1.245 340 A CA 0.164 52.162 52.037 -0.065 0.000 0.932 340 A CB -0.448 18.509 19.000 -0.072 0.000 1.037 340 A HN 1.402 nan 8.150 nan 0.000 0.522 341 G N -0.958 107.808 108.800 -0.056 0.000 2.141 341 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.242 341 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.242 341 G C 0.668 175.621 174.900 0.087 0.000 0.982 341 G CA 0.699 45.797 45.100 -0.002 0.000 0.662 341 G HN 1.589 nan 8.290 nan 0.000 0.527 342 V N -2.378 117.580 119.914 0.073 0.000 3.159 342 V HA 0.681 4.801 4.120 -0.001 0.000 0.333 342 V C 1.922 178.093 176.094 0.128 0.000 1.424 342 V CA 1.140 63.512 62.300 0.120 0.000 1.125 342 V CB 0.089 31.968 31.823 0.093 0.000 1.075 342 V HN 0.764 nan 8.190 nan 0.000 0.482 343 G N 1.001 109.879 108.800 0.130 0.000 2.432 343 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.219 343 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.219 343 G C 1.535 176.577 174.900 0.237 0.000 1.135 343 G CA 1.206 46.437 45.100 0.217 0.000 0.767 343 G HN 0.803 nan 8.290 nan 0.000 0.550 344 A N 0.718 123.654 122.820 0.192 0.000 1.877 344 A HA 0.011 4.331 4.320 -0.001 0.000 0.216 344 A C 2.320 179.993 177.584 0.149 0.000 1.186 344 A CA 1.532 53.666 52.037 0.160 0.000 0.620 344 A CB -0.383 18.704 19.000 0.144 0.000 0.822 344 A HN 0.317 nan 8.150 nan 0.000 0.443 345 I N -1.799 118.864 120.570 0.155 0.000 2.252 345 I HA -0.123 4.047 4.170 -0.001 0.000 0.245 345 I C 2.085 178.270 176.117 0.113 0.000 1.102 345 I CA 0.736 62.100 61.300 0.106 0.000 1.385 345 I CB -0.613 37.406 38.000 0.032 0.000 1.064 345 I HN 0.383 nan 8.210 nan 0.000 0.414 346 F N 1.351 121.317 119.950 0.028 0.000 2.095 346 F HA -0.277 4.250 4.527 -0.001 0.000 0.298 346 F C 2.239 178.064 175.800 0.042 0.000 1.104 346 F CA 2.048 60.072 58.000 0.039 0.000 1.232 346 F CB -0.324 38.706 39.000 0.050 0.000 0.987 346 F HN 0.143 nan 8.300 nan 0.000 0.475 347 D N -0.462 120.062 120.400 0.206 0.000 2.178 347 D HA -0.116 4.524 4.640 -0.001 0.000 0.202 347 D C 2.408 178.718 176.300 0.017 0.000 0.974 347 D CA 0.867 54.928 54.000 0.101 0.000 0.841 347 D CB -0.338 40.532 40.800 0.117 0.000 0.953 347 D HN 0.279 nan 8.370 nan 0.000 0.478 348 R N 0.354 120.866 120.500 0.021 0.000 2.081 348 R HA -0.084 4.255 4.340 -0.001 0.000 0.235 348 R C 2.295 178.563 176.300 -0.053 0.000 1.131 348 R CA 0.807 56.902 56.100 -0.009 0.000 0.960 348 R CB -0.340 29.965 30.300 0.008 0.000 0.856 348 R HN 0.130 nan 8.270 nan 0.000 0.436 349 V N 1.507 121.370 119.914 -0.085 0.000 2.261 349 V HA -0.243 3.876 4.120 -0.001 0.000 0.246 349 V C 2.408 178.418 176.094 -0.139 0.000 1.047 349 V CA 1.684 63.906 62.300 -0.131 0.000 1.015 349 V CB -0.540 31.192 31.823 -0.153 0.000 0.642 349 V HN 0.266 nan 8.190 nan 0.000 0.446 350 L N 0.585 121.711 121.223 -0.161 0.000 2.017 350 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 350 L C 2.919 179.744 176.870 -0.074 0.000 1.073 350 L CA 2.227 56.993 54.840 -0.123 0.000 0.745 350 L CB -1.049 40.941 42.059 -0.115 0.000 0.894 350 L HN 0.626 nan 8.230 nan 0.000 0.432 351 T N -2.601 111.922 114.554 -0.052 0.000 2.701 351 T HA -0.194 4.155 4.350 -0.001 0.000 0.263 351 T C 1.678 176.348 174.700 -0.049 0.000 1.040 351 T CA 1.369 63.446 62.100 -0.039 0.000 1.147 351 T CB -0.268 68.587 68.868 -0.021 0.000 0.865 351 T HN 0.311 nan 8.240 nan 0.000 0.426 352 E N 0.398 120.565 120.200 -0.055 0.000 2.106 352 E HA 0.080 4.429 4.350 -0.001 0.000 0.192 352 E C 2.100 178.655 176.600 -0.075 0.000 0.984 352 E CA 1.078 57.441 56.400 -0.060 0.000 0.806 352 E CB -0.025 29.641 29.700 -0.056 0.000 0.750 352 E HN 0.530 nan 8.360 nan 0.000 0.458 353 L N -1.082 120.085 121.223 -0.092 0.000 2.670 353 L HA 0.024 4.363 4.340 -0.001 0.000 0.177 353 L C 2.227 179.039 176.870 -0.097 0.000 1.181 353 L CA 0.058 54.835 54.840 -0.105 0.000 0.856 353 L CB -0.332 41.641 42.059 -0.144 0.000 1.205 353 L HN -0.071 nan 8.230 nan 0.000 0.506 354 V N 0.125 119.977 119.914 -0.103 0.000 2.324 354 V HA -0.289 3.831 4.120 -0.001 0.000 0.250 354 V C 2.588 178.632 176.094 -0.085 0.000 1.060 354 V CA 2.348 64.591 62.300 -0.095 0.000 1.042 354 V CB -0.523 31.247 31.823 -0.089 0.000 0.650 354 V HN 0.381 nan 8.190 nan 0.000 0.450 355 S N -0.823 114.834 115.700 -0.071 0.000 2.387 355 S HA -0.122 4.347 4.470 -0.001 0.000 0.226 355 S C 2.009 176.575 174.600 -0.058 0.000 1.026 355 S CA 0.850 59.014 58.200 -0.059 0.000 0.972 355 S CB -0.230 62.942 63.200 -0.047 0.000 0.814 355 S HN 0.426 nan 8.310 nan 0.000 0.477 356 K N 1.464 121.829 120.400 -0.060 0.000 2.057 356 K HA 0.152 4.471 4.320 -0.001 0.000 0.206 356 K C 1.971 178.535 176.600 -0.060 0.000 1.050 356 K CA 1.091 57.344 56.287 -0.057 0.000 0.935 356 K CB -0.565 31.901 32.500 -0.057 0.000 0.715 356 K HN 0.371 nan 8.250 nan 0.000 0.439 357 M N 0.046 119.604 119.600 -0.070 0.000 2.064 357 M HA -0.111 4.368 4.480 -0.001 0.000 0.260 357 M C 2.353 178.597 176.300 -0.093 0.000 1.073 357 M CA 1.521 56.778 55.300 -0.072 0.000 1.124 357 M CB -0.209 32.340 32.600 -0.084 0.000 1.326 357 M HN 0.031 nan 8.290 nan 0.000 0.410 358 R N 0.370 120.806 120.500 -0.108 0.000 2.117 358 R HA -0.208 4.132 4.340 -0.001 0.000 0.243 358 R C 1.297 177.555 176.300 -0.070 0.000 1.143 358 R CA 2.174 58.210 56.100 -0.106 0.000 0.968 358 R CB -0.340 29.905 30.300 -0.091 0.000 0.863 358 R HN 0.304 nan 8.270 nan 0.000 0.444 359 D N 0.693 121.059 120.400 -0.057 0.000 2.144 359 D HA -0.173 4.466 4.640 -0.001 0.000 0.199 359 D C 1.760 178.038 176.300 -0.037 0.000 0.984 359 D CA 1.861 55.836 54.000 -0.041 0.000 0.834 359 D CB -0.084 40.694 40.800 -0.037 0.000 0.955 359 D HN 0.551 nan 8.370 nan 0.000 0.465 360 M N -1.276 118.296 119.600 -0.047 0.000 2.428 360 M HA 0.246 4.726 4.480 -0.001 0.000 0.239 360 M C -0.275 175.993 176.300 -0.052 0.000 1.121 360 M CA 0.125 55.393 55.300 -0.053 0.000 1.019 360 M CB 0.249 32.807 32.600 -0.069 0.000 1.485 360 M HN -0.296 nan 8.290 nan 0.000 0.484 361 Q N 1.883 121.660 119.800 -0.038 0.000 2.451 361 Q HA -0.118 4.222 4.340 -0.001 0.000 0.305 361 Q C -0.169 175.841 176.000 0.016 0.000 1.345 361 Q CA 0.645 56.440 55.803 -0.014 0.000 0.854 361 Q CB -1.294 27.460 28.738 0.026 0.000 1.162 361 Q HN 0.770 nan 8.270 nan 0.000 0.440 362 M N 1.916 121.521 119.600 0.009 0.000 2.260 362 M HA 0.014 4.494 4.480 -0.001 0.000 0.348 362 M C 0.401 176.863 176.300 0.269 0.000 1.342 362 M CA 0.581 55.937 55.300 0.094 0.000 1.040 362 M CB 0.312 32.979 32.600 0.112 0.000 1.810 362 M HN 0.302 nan 8.290 nan 0.000 0.453 363 D N 4.399 124.937 120.400 0.231 0.000 2.387 363 D HA 0.187 4.826 4.640 -0.001 0.000 0.251 363 D C 0.348 176.716 176.300 0.113 0.000 1.141 363 D CA -0.452 53.692 54.000 0.239 0.000 0.987 363 D CB 0.724 41.685 40.800 0.268 0.000 1.116 363 D HN 0.558 nan 8.370 nan 0.000 0.491 364 K N -0.508 119.927 120.400 0.060 0.000 2.209 364 K HA -0.099 4.221 4.320 -0.001 0.000 0.204 364 K C 1.752 178.311 176.600 -0.068 0.000 1.048 364 K CA 1.424 57.658 56.287 -0.089 0.000 0.940 364 K CB -0.290 32.203 32.500 -0.012 0.000 0.729 364 K HN 0.532 nan 8.250 nan 0.000 0.451 365 T N 1.246 115.791 114.554 -0.015 0.000 2.701 365 T HA -0.139 4.211 4.350 -0.001 0.000 0.263 365 T C 1.610 176.221 174.700 -0.148 0.000 1.040 365 T CA 1.256 63.307 62.100 -0.082 0.000 1.147 365 T CB -0.218 68.590 68.868 -0.100 0.000 0.865 365 T HN 0.326 nan 8.240 nan 0.000 0.426 366 E N 0.682 120.807 120.200 -0.125 0.000 2.160 366 E HA -0.098 4.251 4.350 -0.001 0.000 0.195 366 E C 2.115 178.664 176.600 -0.086 0.000 0.991 366 E CA 0.721 57.063 56.400 -0.097 0.000 0.810 366 E CB -0.264 29.426 29.700 -0.018 0.000 0.742 366 E HN 0.311 nan 8.360 nan 0.000 0.466 367 L N 0.142 121.280 121.223 -0.140 0.000 2.023 367 L HA 0.006 4.345 4.340 -0.001 0.000 0.205 367 L C 2.276 179.078 176.870 -0.113 0.000 1.073 367 L CA 2.180 56.901 54.840 -0.199 0.000 0.745 367 L CB -0.766 40.999 42.059 -0.490 0.000 0.900 367 L HN 0.061 nan 8.230 nan 0.000 0.435 368 G N -1.141 107.621 108.800 -0.064 0.000 2.462 368 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.220 368 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.220 368 G C 1.529 176.471 174.900 0.071 0.000 1.121 368 G CA 1.009 46.152 45.100 0.072 0.000 0.758 368 G HN 0.558 nan 8.290 nan 0.000 0.559 369 C N -0.000 119.297 119.300 -0.004 0.000 2.446 369 C HA 0.126 4.586 4.460 -0.001 0.000 0.277 369 C C 2.890 177.899 174.990 0.033 0.000 1.275 369 C CA 0.483 59.505 59.018 0.007 0.000 1.727 369 C CB -0.894 26.826 27.740 -0.033 0.000 2.010 369 C HN 0.450 nan 8.230 nan 0.000 0.486 370 L N 0.015 121.240 121.223 0.004 0.000 2.109 370 L HA -0.085 4.255 4.340 -0.001 0.000 0.207 370 L C 2.801 179.666 176.870 -0.009 0.000 1.086 370 L CA 1.294 56.130 54.840 -0.006 0.000 0.760 370 L CB -0.666 41.368 42.059 -0.041 0.000 0.910 370 L HN 0.293 nan 8.230 nan 0.000 0.437 371 R N 0.074 120.566 120.500 -0.013 0.000 2.159 371 R HA -0.140 4.199 4.340 -0.001 0.000 0.237 371 R C 2.370 178.732 176.300 0.103 0.000 1.131 371 R CA 1.234 57.323 56.100 -0.019 0.000 0.982 371 R CB -0.388 29.864 30.300 -0.080 0.000 0.868 371 R HN 0.369 nan 8.270 nan 0.000 0.453 372 A N 1.034 123.914 122.820 0.100 0.000 1.897 372 A HA -0.074 4.246 4.320 -0.001 0.000 0.215 372 A C 2.079 179.636 177.584 -0.046 0.000 1.181 372 A CA 0.899 52.916 52.037 -0.033 0.000 0.620 372 A CB -0.286 18.689 19.000 -0.042 0.000 0.821 372 A HN 0.154 nan 8.150 nan 0.000 0.443 373 I N -0.500 120.113 120.570 0.070 0.000 2.394 373 I HA -0.186 3.984 4.170 -0.001 0.000 0.251 373 I C 2.287 178.458 176.117 0.090 0.000 1.136 373 I CA 0.765 62.143 61.300 0.130 0.000 1.425 373 I CB -0.164 37.905 38.000 0.115 0.000 1.079 373 I HN 0.151 nan 8.210 nan 0.000 0.425 374 V N 0.722 120.658 119.914 0.037 0.000 2.270 374 V HA -0.274 3.845 4.120 -0.001 0.000 0.245 374 V C 2.380 178.507 176.094 0.054 0.000 1.043 374 V CA 1.730 64.045 62.300 0.025 0.000 1.014 374 V CB -0.421 31.386 31.823 -0.027 0.000 0.645 374 V HN 0.352 nan 8.190 nan 0.000 0.447 375 L N -0.572 120.660 121.223 0.016 0.000 2.127 375 L HA -0.081 4.259 4.340 -0.001 0.000 0.211 375 L C 1.405 178.344 176.870 0.115 0.000 1.089 375 L CA 1.820 56.661 54.840 0.002 0.000 0.757 375 L CB -0.430 41.546 42.059 -0.137 0.000 0.899 375 L HN 0.297 nan 8.230 nan 0.000 0.434 376 F N 0.127 120.150 119.950 0.122 0.000 2.871 376 F HA 0.162 4.688 4.527 -0.001 0.000 0.317 376 F C 0.574 176.435 175.800 0.101 0.000 1.193 376 F CA -0.861 57.212 58.000 0.122 0.000 1.311 376 F CB -0.487 38.581 39.000 0.114 0.000 1.380 376 F HN 0.093 nan 8.300 nan 0.000 0.557 377 N N 3.015 121.867 118.700 0.253 0.000 2.415 377 N HA 0.128 4.868 4.740 -0.001 0.000 0.246 377 N C -1.789 173.808 175.510 0.146 0.000 1.078 377 N CA -2.316 50.832 53.050 0.164 0.000 0.942 377 N CB 0.938 39.498 38.487 0.121 0.000 1.140 377 N HN -0.009 nan 8.380 nan 0.000 0.501 378 P HA 0.128 nan 4.420 nan 0.000 0.249 378 P C -0.387 176.953 177.300 0.067 0.000 1.229 378 P CA 0.459 63.611 63.100 0.086 0.000 0.788 378 P CB 0.608 32.349 31.700 0.068 0.000 1.072 379 D N -1.022 119.420 120.400 0.070 0.000 2.369 379 D HA 0.073 4.712 4.640 -0.001 0.000 0.211 379 D C 0.308 176.643 176.300 0.059 0.000 1.077 379 D CA 0.292 54.325 54.000 0.055 0.000 0.842 379 D CB 0.255 41.085 40.800 0.049 0.000 0.947 379 D HN 0.032 nan 8.370 nan 0.000 0.509 380 S N 1.547 117.292 115.700 0.074 0.000 2.562 380 S HA 0.087 4.556 4.470 -0.001 0.000 0.281 380 S C 0.596 175.235 174.600 0.065 0.000 1.333 380 S CA -0.225 58.022 58.200 0.078 0.000 1.052 380 S CB 1.228 64.488 63.200 0.101 0.000 0.884 380 S HN -0.012 nan 8.310 nan 0.000 0.506 381 K N 1.516 121.953 120.400 0.061 0.000 2.298 381 K HA 0.326 4.645 4.320 -0.001 0.000 0.280 381 K C 1.168 177.797 176.600 0.047 0.000 1.032 381 K CA 0.368 56.685 56.287 0.049 0.000 0.958 381 K CB 0.729 33.256 32.500 0.045 0.000 0.978 381 K HN 1.015 nan 8.250 nan 0.000 0.472 382 G N 1.582 110.405 108.800 0.038 0.000 2.141 382 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.242 382 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.242 382 G C -0.294 174.626 174.900 0.034 0.000 0.982 382 G CA -0.401 44.719 45.100 0.033 0.000 0.662 382 G HN 0.419 nan 8.290 nan 0.000 0.527 383 L N 2.323 123.568 121.223 0.038 0.000 2.325 383 L HA 0.517 4.856 4.340 -0.001 0.000 0.284 383 L C 1.950 178.834 176.870 0.024 0.000 1.089 383 L CA 0.962 55.825 54.840 0.038 0.000 0.836 383 L CB 1.158 43.248 42.059 0.050 0.000 1.184 383 L HN 0.439 nan 8.230 nan 0.000 0.444 384 S N 3.126 118.836 115.700 0.017 0.000 2.356 384 S HA -0.104 4.365 4.470 -0.001 0.000 0.223 384 S C 0.964 175.565 174.600 0.002 0.000 1.032 384 S CA 0.888 59.092 58.200 0.007 0.000 1.005 384 S CB -0.231 62.971 63.200 0.002 0.000 0.867 384 S HN 0.646 nan 8.310 nan 0.000 0.449 385 N N 2.098 120.797 118.700 -0.003 0.000 2.564 385 N HA 0.388 5.127 4.740 -0.001 0.000 0.248 385 N C -2.306 173.199 175.510 -0.009 0.000 0.986 385 N CA -2.343 50.701 53.050 -0.010 0.000 0.921 385 N CB 1.853 40.326 38.487 -0.022 0.000 1.136 385 N HN 0.079 nan 8.380 nan 0.000 0.509 386 P HA 0.032 nan 4.420 nan 0.000 0.225 386 P C 0.887 178.181 177.300 -0.011 0.000 1.156 386 P CA 0.481 63.583 63.100 0.003 0.000 0.787 386 P CB 0.355 32.062 31.700 0.012 0.000 0.802 387 A N 0.268 123.075 122.820 -0.021 0.000 1.930 387 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 387 A C 2.332 179.880 177.584 -0.061 0.000 1.175 387 A CA 1.580 53.597 52.037 -0.033 0.000 0.627 387 A CB -0.995 17.988 19.000 -0.029 0.000 0.815 387 A HN 0.056 nan 8.150 nan 0.000 0.443 388 E N -0.087 120.068 120.200 -0.075 0.000 2.028 388 E HA -0.085 4.265 4.350 -0.001 0.000 0.190 388 E C 2.062 178.550 176.600 -0.186 0.000 0.984 388 E CA 1.426 57.753 56.400 -0.122 0.000 0.800 388 E CB -0.421 29.214 29.700 -0.108 0.000 0.758 388 E HN 0.306 nan 8.360 nan 0.000 0.448 389 V N 0.836 120.658 119.914 -0.154 0.000 2.407 389 V HA -0.228 3.891 4.120 -0.001 0.000 0.248 389 V C 2.379 178.386 176.094 -0.144 0.000 1.055 389 V CA 2.146 64.328 62.300 -0.196 0.000 1.049 389 V CB -0.618 31.194 31.823 -0.019 0.000 0.662 389 V HN 0.291 nan 8.190 nan 0.000 0.455 390 E N 0.705 120.868 120.200 -0.063 0.000 2.028 390 E HA -0.197 4.152 4.350 -0.001 0.000 0.191 390 E C 2.278 178.864 176.600 -0.023 0.000 0.988 390 E CA 1.357 57.754 56.400 -0.006 0.000 0.799 390 E CB -0.293 29.411 29.700 0.007 0.000 0.755 390 E HN 0.548 nan 8.360 nan 0.000 0.447 391 A N 1.017 123.790 122.820 -0.078 0.000 1.902 391 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 391 A C 2.221 179.713 177.584 -0.153 0.000 1.181 391 A CA 1.144 53.119 52.037 -0.104 0.000 0.623 391 A CB -0.780 18.151 19.000 -0.117 0.000 0.818 391 A HN 0.344 nan 8.150 nan 0.000 0.443 392 L N -0.743 120.329 121.223 -0.251 0.000 2.127 392 L HA -0.224 4.115 4.340 -0.001 0.000 0.211 392 L C 2.782 179.590 176.870 -0.104 0.000 1.089 392 L CA 1.773 56.407 54.840 -0.345 0.000 0.757 392 L CB -0.350 41.178 42.059 -0.884 0.000 0.899 392 L HN 0.548 nan 8.230 nan 0.000 0.434 393 R N 0.430 120.943 120.500 0.023 0.000 2.092 393 R HA -0.188 4.152 4.340 -0.001 0.000 0.231 393 R C 1.904 178.294 176.300 0.150 0.000 1.119 393 R CA 1.494 57.748 56.100 0.256 0.000 0.970 393 R CB -0.119 30.369 30.300 0.312 0.000 0.864 393 R HN 0.378 nan 8.270 nan 0.000 0.440 394 E N 0.048 120.187 120.200 -0.101 0.000 2.265 394 E HA -0.154 4.196 4.350 -0.001 0.000 0.196 394 E C 1.677 177.941 176.600 -0.561 0.000 0.996 394 E CA 1.134 57.175 56.400 -0.599 0.000 0.832 394 E CB 0.213 29.744 29.700 -0.281 0.000 0.756 394 E HN 0.369 nan 8.360 nan 0.000 0.491 395 K N -0.143 120.112 120.400 -0.242 0.000 2.078 395 K HA -0.004 4.315 4.320 -0.001 0.000 0.203 395 K C 2.023 178.596 176.600 -0.046 0.000 1.043 395 K CA 0.598 56.801 56.287 -0.139 0.000 0.960 395 K CB 0.146 32.595 32.500 -0.085 0.000 0.761 395 K HN -0.075 nan 8.250 nan 0.000 0.448 396 V N 1.613 121.572 119.914 0.075 0.000 2.568 396 V HA -0.258 3.862 4.120 -0.001 0.000 0.253 396 V C 2.102 178.311 176.094 0.192 0.000 1.072 396 V CA 1.796 64.191 62.300 0.157 0.000 1.084 396 V CB -0.658 31.312 31.823 0.244 0.000 0.676 396 V HN 0.385 nan 8.190 nan 0.000 0.469 397 Y N -0.037 120.345 120.300 0.136 0.000 2.503 397 Y HA 0.496 5.045 4.550 -0.000 0.000 0.277 397 Y C 2.222 178.207 175.900 0.141 0.000 1.102 397 Y CA 0.558 58.773 58.100 0.192 0.000 1.261 397 Y CB -0.808 37.800 38.460 0.245 0.000 1.096 397 Y HN 0.001 nan 8.280 nan 0.000 0.546 398 A N 0.537 123.320 122.820 -0.063 0.000 1.930 398 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 398 A C 2.369 179.930 177.584 -0.039 0.000 1.175 398 A CA 1.800 53.801 52.037 -0.060 0.000 0.627 398 A CB -1.168 17.743 19.000 -0.148 0.000 0.815 398 A HN 0.488 nan 8.150 nan 0.000 0.443 399 S N -0.641 115.054 115.700 -0.009 0.000 2.348 399 S HA -0.146 4.324 4.470 -0.001 0.000 0.221 399 S C 1.905 176.525 174.600 0.034 0.000 1.033 399 S CA 1.538 59.745 58.200 0.012 0.000 1.010 399 S CB -0.419 62.798 63.200 0.028 0.000 0.891 399 S HN 0.533 nan 8.310 nan 0.000 0.442 400 L N 2.042 123.305 121.223 0.067 0.000 2.083 400 L HA -0.078 4.261 4.340 -0.001 0.000 0.209 400 L C 2.220 179.084 176.870 -0.010 0.000 1.083 400 L CA 2.075 56.959 54.840 0.075 0.000 0.752 400 L CB -0.645 41.518 42.059 0.173 0.000 0.899 400 L HN 0.397 nan 8.230 nan 0.000 0.433 401 E N -0.477 119.511 120.200 -0.355 0.000 2.077 401 E HA -0.236 4.113 4.350 -0.001 0.000 0.193 401 E C 2.087 178.509 176.600 -0.296 0.000 0.989 401 E CA 1.198 57.060 56.400 -0.897 0.000 0.800 401 E CB -0.227 28.660 29.700 -1.355 0.000 0.746 401 E HN 0.594 nan 8.360 nan 0.000 0.452 402 A N 0.468 123.205 122.820 -0.139 0.000 1.902 402 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 402 A C 2.122 179.738 177.584 0.053 0.000 1.181 402 A CA 1.555 53.566 52.037 -0.043 0.000 0.623 402 A CB -1.097 17.877 19.000 -0.044 0.000 0.818 402 A HN 0.654 nan 8.150 nan 0.000 0.443 403 Y N -0.260 120.020 120.300 -0.034 0.000 2.224 403 Y HA -0.277 4.272 4.550 -0.001 0.000 0.289 403 Y C 2.496 178.477 175.900 0.135 0.000 1.146 403 Y CA 1.675 59.800 58.100 0.042 0.000 1.182 403 Y CB -0.465 38.027 38.460 0.052 0.000 0.983 403 Y HN 0.368 nan 8.280 nan 0.000 0.524 404 C N 1.272 120.837 119.300 0.441 0.000 2.425 404 C HA -0.146 4.314 4.460 -0.001 0.000 0.277 404 C C 2.660 177.806 174.990 0.260 0.000 1.280 404 C CA 1.145 60.413 59.018 0.416 0.000 1.744 404 C CB -0.815 27.109 27.740 0.307 0.000 1.989 404 C HN 0.521 nan 8.230 nan 0.000 0.491 405 K N -0.238 120.249 120.400 0.145 0.000 2.057 405 K HA -0.154 4.166 4.320 -0.001 0.000 0.207 405 K C 1.755 178.410 176.600 0.092 0.000 1.049 405 K CA 1.586 57.935 56.287 0.104 0.000 0.931 405 K CB -0.457 32.085 32.500 0.069 0.000 0.714 405 K HN 0.596 nan 8.250 nan 0.000 0.440 406 H N 0.949 119.979 119.070 -0.066 0.000 2.268 406 H HA -0.033 4.523 4.556 -0.001 0.000 0.304 406 H C 2.157 177.351 175.328 -0.224 0.000 1.064 406 H CA 2.032 57.996 56.048 -0.139 0.000 1.316 406 H CB 0.094 29.746 29.762 -0.184 0.000 1.386 406 H HN 0.006 nan 8.280 nan 0.000 0.496 407 K N -0.664 119.583 120.400 -0.256 0.000 2.097 407 K HA -0.106 4.213 4.320 -0.001 0.000 0.205 407 K C -0.328 175.879 176.600 -0.655 0.000 1.050 407 K CA 1.286 57.240 56.287 -0.555 0.000 0.938 407 K CB 0.167 32.172 32.500 -0.825 0.000 0.718 407 K HN 0.334 nan 8.250 nan 0.000 0.442 408 Y N -0.234 120.045 120.300 -0.035 0.000 2.511 408 Y HA 0.288 4.838 4.550 -0.001 0.000 0.356 408 Y C -2.147 173.762 175.900 0.015 0.000 1.002 408 Y CA -2.187 55.918 58.100 0.008 0.000 1.127 408 Y CB 1.338 39.831 38.460 0.055 0.000 1.137 408 Y HN 0.092 nan 8.280 nan 0.000 0.652 409 P HA -0.153 nan 4.420 nan 0.000 0.225 409 P C 1.136 178.466 177.300 0.050 0.000 1.156 409 P CA 1.290 64.418 63.100 0.047 0.000 0.787 409 P CB 0.511 32.203 31.700 -0.014 0.000 0.802 410 E N 1.753 121.986 120.200 0.056 0.000 2.110 410 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 410 E C 0.839 177.479 176.600 0.067 0.000 0.988 410 E CA 0.907 57.339 56.400 0.052 0.000 0.804 410 E CB -0.768 28.961 29.700 0.049 0.000 0.745 410 E HN 0.473 nan 8.360 nan 0.000 0.458 411 Q N 0.731 120.589 119.800 0.098 0.000 2.431 411 Q HA 0.358 4.697 4.340 -0.001 0.000 0.249 411 Q C -2.372 173.680 176.000 0.087 0.000 1.025 411 Q CA -2.199 53.653 55.803 0.082 0.000 0.835 411 Q CB 1.888 30.670 28.738 0.073 0.000 1.207 411 Q HN -0.173 nan 8.270 nan 0.000 0.490 412 P HA -0.114 nan 4.420 nan 0.000 0.217 412 P C 1.045 178.399 177.300 0.091 0.000 1.150 412 P CA 1.514 64.659 63.100 0.076 0.000 0.832 412 P CB 0.122 31.856 31.700 0.057 0.000 0.787 413 G N -0.820 108.024 108.800 0.072 0.000 3.262 413 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.228 413 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.228 413 G C 1.435 176.374 174.900 0.066 0.000 1.197 413 G CA -0.191 44.948 45.100 0.066 0.000 0.819 413 G HN 0.153 nan 8.290 nan 0.000 0.531 414 R N -0.467 120.086 120.500 0.089 0.000 2.092 414 R HA -0.042 4.297 4.340 -0.001 0.000 0.231 414 R C 1.942 178.319 176.300 0.129 0.000 1.119 414 R CA 1.020 57.161 56.100 0.068 0.000 0.970 414 R CB -0.405 29.918 30.300 0.038 0.000 0.864 414 R HN 0.268 nan 8.270 nan 0.000 0.440 415 F N 0.976 120.940 119.950 0.024 0.000 2.075 415 F HA -0.062 4.465 4.527 -0.000 0.000 0.297 415 F C 2.048 177.848 175.800 -0.000 0.000 1.113 415 F CA 1.422 59.440 58.000 0.029 0.000 1.218 415 F CB -0.940 38.093 39.000 0.055 0.000 0.984 415 F HN 0.127 nan 8.300 nan 0.000 0.472 416 A N -0.001 122.763 122.820 -0.094 0.000 1.902 416 A HA -0.239 4.081 4.320 -0.001 0.000 0.217 416 A C 2.368 179.868 177.584 -0.141 0.000 1.181 416 A CA 1.873 53.801 52.037 -0.182 0.000 0.623 416 A CB -0.883 18.072 19.000 -0.075 0.000 0.818 416 A HN 0.453 nan 8.150 nan 0.000 0.443 417 K N -0.539 119.816 120.400 -0.076 0.000 2.097 417 K HA -0.056 4.263 4.320 -0.001 0.000 0.206 417 K C 1.875 178.427 176.600 -0.080 0.000 1.049 417 K CA 1.231 57.479 56.287 -0.066 0.000 0.933 417 K CB -0.267 32.209 32.500 -0.041 0.000 0.717 417 K HN 0.475 nan 8.250 nan 0.000 0.442 418 L N 0.797 121.972 121.223 -0.080 0.000 2.056 418 L HA -0.167 4.173 4.340 -0.001 0.000 0.207 418 L C 2.183 178.985 176.870 -0.113 0.000 1.078 418 L CA 0.972 55.766 54.840 -0.078 0.000 0.749 418 L CB -0.235 41.804 42.059 -0.033 0.000 0.901 418 L HN 0.200 nan 8.230 nan 0.000 0.433 419 L N -0.745 120.367 121.223 -0.185 0.000 2.275 419 L HA -0.188 4.151 4.340 -0.001 0.000 0.215 419 L C 1.947 178.724 176.870 -0.156 0.000 1.119 419 L CA 0.803 55.518 54.840 -0.208 0.000 0.790 419 L CB -0.315 41.539 42.059 -0.341 0.000 0.919 419 L HN 0.292 nan 8.230 nan 0.000 0.443 420 L N -0.543 120.599 121.223 -0.135 0.000 2.612 420 L HA 0.047 4.387 4.340 -0.001 0.000 0.230 420 L C 1.798 178.616 176.870 -0.086 0.000 1.140 420 L CA -0.025 54.751 54.840 -0.105 0.000 0.896 420 L CB -0.140 41.862 42.059 -0.095 0.000 1.065 420 L HN 0.144 nan 8.230 nan 0.000 0.447 421 R N -0.677 119.771 120.500 -0.088 0.000 2.397 421 R HA 0.232 4.572 4.340 -0.001 0.000 0.241 421 R C 1.763 178.011 176.300 -0.087 0.000 0.914 421 R CA 0.200 56.251 56.100 -0.082 0.000 1.071 421 R CB -0.135 30.117 30.300 -0.080 0.000 1.116 421 R HN 0.339 nan 8.270 nan 0.000 0.524 422 L N 1.161 122.331 121.223 -0.088 0.000 2.141 422 L HA -0.056 4.283 4.340 -0.001 0.000 0.209 422 L C -0.667 176.158 176.870 -0.074 0.000 1.094 422 L CA 1.265 56.055 54.840 -0.084 0.000 0.763 422 L CB -1.178 40.831 42.059 -0.083 0.000 0.908 422 L HN 0.057 nan 8.230 nan 0.000 0.437 423 P HA -0.093 nan 4.420 nan 0.000 0.216 423 P C 1.457 178.723 177.300 -0.056 0.000 1.153 423 P CA 1.470 64.536 63.100 -0.057 0.000 0.844 423 P CB 0.049 31.717 31.700 -0.054 0.000 0.787 424 A N -0.519 122.263 122.820 -0.062 0.000 1.969 424 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 424 A C 2.128 179.665 177.584 -0.078 0.000 1.169 424 A CA 1.205 53.204 52.037 -0.064 0.000 0.635 424 A CB -1.609 17.352 19.000 -0.065 0.000 0.810 424 A HN 0.147 nan 8.150 nan 0.000 0.445 425 L N -0.541 120.627 121.223 -0.091 0.000 2.093 425 L HA -0.061 4.279 4.340 -0.001 0.000 0.208 425 L C 2.378 179.187 176.870 -0.101 0.000 1.085 425 L CA 2.129 56.901 54.840 -0.114 0.000 0.755 425 L CB -0.476 41.508 42.059 -0.125 0.000 0.904 425 L HN 0.375 nan 8.230 nan 0.000 0.435 426 R N -0.864 119.590 120.500 -0.076 0.000 2.073 426 R HA -0.128 4.212 4.340 -0.001 0.000 0.234 426 R C 2.572 178.841 176.300 -0.052 0.000 1.134 426 R CA 1.903 57.968 56.100 -0.059 0.000 0.952 426 R CB -1.033 29.242 30.300 -0.042 0.000 0.850 426 R HN 0.442 nan 8.270 nan 0.000 0.433 427 S N -0.386 115.286 115.700 -0.047 0.000 2.359 427 S HA -0.074 4.395 4.470 -0.001 0.000 0.224 427 S C 1.911 176.490 174.600 -0.035 0.000 1.035 427 S CA 1.563 59.743 58.200 -0.034 0.000 1.018 427 S CB -0.289 62.891 63.200 -0.033 0.000 0.876 427 S HN 0.387 nan 8.310 nan 0.000 0.448 428 I N 1.041 121.579 120.570 -0.053 0.000 2.286 428 I HA -0.094 4.075 4.170 -0.001 0.000 0.248 428 I C 2.598 178.675 176.117 -0.066 0.000 1.115 428 I CA 1.065 62.331 61.300 -0.055 0.000 1.392 428 I CB -0.734 37.218 38.000 -0.080 0.000 1.065 428 I HN 0.426 nan 8.210 nan 0.000 0.418 429 G N 0.967 109.707 108.800 -0.099 0.000 2.418 429 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.217 429 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.217 429 G C 1.715 176.555 174.900 -0.099 0.000 1.158 429 G CA 0.427 45.444 45.100 -0.138 0.000 0.771 429 G HN 0.240 nan 8.290 nan 0.000 0.545 430 L N -0.010 121.187 121.223 -0.044 0.000 2.017 430 L HA -0.064 4.275 4.340 -0.001 0.000 0.208 430 L C 2.792 179.680 176.870 0.031 0.000 1.073 430 L CA 1.588 56.432 54.840 0.006 0.000 0.745 430 L CB -0.231 41.835 42.059 0.012 0.000 0.894 430 L HN 0.171 nan 8.230 nan 0.000 0.432 431 K N -0.412 120.006 120.400 0.030 0.000 2.147 431 K HA -0.192 4.127 4.320 -0.001 0.000 0.205 431 K C 2.166 178.862 176.600 0.161 0.000 1.049 431 K CA 1.497 57.831 56.287 0.078 0.000 0.936 431 K CB -0.797 31.750 32.500 0.078 0.000 0.722 431 K HN 0.367 nan 8.250 nan 0.000 0.446 432 C N -0.034 119.306 119.300 0.067 0.000 2.440 432 C HA 0.057 4.517 4.460 -0.001 0.000 0.278 432 C C 2.374 177.368 174.990 0.007 0.000 1.295 432 C CA 0.458 59.494 59.018 0.029 0.000 1.738 432 C CB -1.022 26.674 27.740 -0.073 0.000 1.987 432 C HN 0.600 nan 8.230 nan 0.000 0.492 433 L N 0.624 121.832 121.223 -0.025 0.000 2.046 433 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 433 L C 2.798 179.680 176.870 0.020 0.000 1.077 433 L CA 1.910 56.728 54.840 -0.037 0.000 0.747 433 L CB -0.581 41.517 42.059 0.065 0.000 0.896 433 L HN 0.442 nan 8.230 nan 0.000 0.432 434 E N -0.992 119.277 120.200 0.114 0.000 2.058 434 E HA -0.274 4.075 4.350 -0.001 0.000 0.194 434 E C 2.067 178.676 176.600 0.015 0.000 0.997 434 E CA 1.580 58.059 56.400 0.131 0.000 0.801 434 E CB -0.271 29.431 29.700 0.004 0.000 0.746 434 E HN 0.586 nan 8.360 nan 0.000 0.450 435 H N 0.643 119.639 119.070 -0.122 0.000 2.319 435 H HA -0.118 4.437 4.556 -0.001 0.000 0.297 435 H C 2.200 177.105 175.328 -0.705 0.000 1.097 435 H CA 1.533 57.363 56.048 -0.363 0.000 1.285 435 H CB -0.127 29.472 29.762 -0.272 0.000 1.368 435 H HN 0.047 nan 8.280 nan 0.000 0.495 436 L N -0.888 120.186 121.223 -0.248 0.000 2.083 436 L HA -0.175 4.164 4.340 -0.001 0.000 0.209 436 L C 1.905 178.732 176.870 -0.072 0.000 1.083 436 L CA 1.072 55.831 54.840 -0.134 0.000 0.752 436 L CB -0.433 41.597 42.059 -0.048 0.000 0.899 436 L HN 0.271 nan 8.230 nan 0.000 0.433 437 F N -1.250 118.720 119.950 0.032 0.000 2.134 437 F HA -0.273 4.253 4.527 -0.001 0.000 0.299 437 F C 2.379 178.220 175.800 0.069 0.000 1.097 437 F CA 1.137 59.175 58.000 0.062 0.000 1.264 437 F CB -0.349 38.688 39.000 0.062 0.000 1.001 437 F HN -0.008 nan 8.300 nan 0.000 0.479 438 F N 0.209 120.169 119.950 0.017 0.000 2.171 438 F HA -0.206 4.321 4.527 -0.000 0.000 0.300 438 F C 1.828 177.652 175.800 0.040 0.000 1.090 438 F CA 1.168 59.141 58.000 -0.044 0.000 1.293 438 F CB -0.674 38.230 39.000 -0.160 0.000 1.013 438 F HN -0.152 nan 8.300 nan 0.000 0.486 439 F N 1.052 120.989 119.950 -0.020 0.000 2.102 439 F HA -0.120 4.407 4.527 -0.001 0.000 0.298 439 F C 2.589 178.320 175.800 -0.114 0.000 1.105 439 F CA 1.637 59.551 58.000 -0.142 0.000 1.239 439 F CB -1.512 37.480 39.000 -0.013 0.000 0.991 439 F HN -0.031 nan 8.300 nan 0.000 0.474 440 K N 0.586 121.077 120.400 0.152 0.000 2.097 440 K HA -0.195 4.125 4.320 -0.001 0.000 0.206 440 K C 2.162 178.802 176.600 0.066 0.000 1.049 440 K CA 1.231 57.585 56.287 0.111 0.000 0.933 440 K CB -0.476 32.113 32.500 0.148 0.000 0.717 440 K HN 0.240 nan 8.250 nan 0.000 0.442 441 L N 1.438 122.700 121.223 0.064 0.000 2.046 441 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 441 L C 1.947 178.805 176.870 -0.021 0.000 1.077 441 L CA 1.451 56.321 54.840 0.049 0.000 0.747 441 L CB -0.352 41.776 42.059 0.116 0.000 0.896 441 L HN 0.200 nan 8.230 nan 0.000 0.432 442 I N 0.519 121.003 120.570 -0.144 0.000 2.286 442 I HA 0.044 4.214 4.170 -0.001 0.000 0.245 442 I C 2.141 178.218 176.117 -0.066 0.000 1.104 442 I CA 1.165 62.371 61.300 -0.156 0.000 1.397 442 I CB -2.117 35.685 38.000 -0.330 0.000 1.072 442 I HN 0.476 nan 8.210 nan 0.000 0.417 443 G N 1.439 110.218 108.800 -0.036 0.000 2.148 443 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.254 443 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.254 443 G C 0.829 175.718 174.900 -0.017 0.000 0.981 443 G CA 0.818 45.914 45.100 -0.006 0.000 0.670 443 G HN 0.500 nan 8.290 nan 0.000 0.528 444 D N 0.193 120.571 120.400 -0.037 0.000 2.149 444 D HA 0.000 4.640 4.640 -0.001 0.000 0.201 444 D C 0.968 177.235 176.300 -0.055 0.000 0.972 444 D CA 1.615 55.587 54.000 -0.046 0.000 0.835 444 D CB -0.494 40.270 40.800 -0.059 0.000 0.966 444 D HN 0.301 nan 8.370 nan 0.000 0.476 445 T N 3.587 118.104 114.554 -0.062 0.000 2.733 445 T HA 0.371 4.720 4.350 -0.001 0.000 0.294 445 T C -2.408 172.270 174.700 -0.037 0.000 0.956 445 T CA -1.200 60.844 62.100 -0.093 0.000 0.987 445 T CB 1.739 70.502 68.868 -0.175 0.000 0.920 445 T HN 0.132 nan 8.240 nan 0.000 0.470 446 P HA 0.320 nan 4.420 nan 0.000 0.271 446 P C -0.739 176.566 177.300 0.009 0.000 1.220 446 P CA -0.155 62.942 63.100 -0.006 0.000 0.768 446 P CB 0.645 32.339 31.700 -0.010 0.000 0.848 447 I N 2.858 123.449 120.570 0.034 0.000 2.465 447 I HA 0.254 4.423 4.170 -0.001 0.000 0.291 447 I C 0.395 176.550 176.117 0.063 0.000 1.014 447 I CA -0.747 60.587 61.300 0.057 0.000 1.093 447 I CB 2.110 40.157 38.000 0.078 0.000 1.267 447 I HN 0.198 nan 8.210 nan 0.000 0.431 448 D N 2.729 123.177 120.400 0.080 0.000 2.451 448 D HA 0.128 4.767 4.640 -0.001 0.000 0.259 448 D C 1.307 177.680 176.300 0.122 0.000 1.201 448 D CA -0.086 53.972 54.000 0.098 0.000 1.028 448 D CB 1.143 42.008 40.800 0.110 0.000 1.095 448 D HN 0.644 nan 8.370 nan 0.000 0.539 449 T N -2.356 112.280 114.554 0.136 0.000 2.746 449 T HA -0.190 4.159 4.350 -0.001 0.000 0.267 449 T C 1.920 176.712 174.700 0.153 0.000 1.039 449 T CA 0.878 63.050 62.100 0.119 0.000 1.142 449 T CB -0.632 68.291 68.868 0.093 0.000 0.866 449 T HN 0.438 nan 8.240 nan 0.000 0.444 450 F N 0.371 120.328 119.950 0.011 0.000 2.186 450 F HA 0.061 4.587 4.527 -0.001 0.000 0.299 450 F C 2.149 177.873 175.800 -0.127 0.000 1.090 450 F CA 0.188 58.119 58.000 -0.115 0.000 1.307 450 F CB 0.015 38.870 39.000 -0.242 0.000 1.019 450 F HN 0.160 nan 8.300 nan 0.000 0.489 451 L N 0.354 121.649 121.223 0.119 0.000 2.023 451 L HA -0.199 4.140 4.340 -0.001 0.000 0.205 451 L C 2.320 179.168 176.870 -0.036 0.000 1.073 451 L CA 1.706 56.544 54.840 -0.004 0.000 0.745 451 L CB -0.925 41.182 42.059 0.080 0.000 0.900 451 L HN 0.186 nan 8.230 nan 0.000 0.435 452 M N -0.368 119.250 119.600 0.031 0.000 2.260 452 M HA -0.239 4.241 4.480 -0.001 0.000 0.261 452 M C 2.115 178.414 176.300 -0.001 0.000 1.066 452 M CA 1.585 56.903 55.300 0.029 0.000 1.082 452 M CB -0.466 32.165 32.600 0.051 0.000 1.388 452 M HN 0.401 nan 8.290 nan 0.000 0.419 453 E N -0.805 119.392 120.200 -0.004 0.000 2.110 453 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 453 E C 1.525 178.049 176.600 -0.126 0.000 0.988 453 E CA 1.182 57.569 56.400 -0.023 0.000 0.804 453 E CB 0.058 29.786 29.700 0.047 0.000 0.745 453 E HN 0.477 nan 8.360 nan 0.000 0.458 454 M N 0.010 119.426 119.600 -0.307 0.000 2.556 454 M HA 0.041 4.520 4.480 -0.001 0.000 0.245 454 M C 1.793 177.811 176.300 -0.470 0.000 1.128 454 M CA 0.523 55.450 55.300 -0.622 0.000 1.069 454 M CB 0.095 31.872 32.600 -1.371 0.000 1.469 454 M HN 0.154 nan 8.290 nan 0.000 0.494 455 L N -0.436 120.656 121.223 -0.218 0.000 2.477 455 L HA 0.084 4.423 4.340 -0.001 0.000 0.220 455 L C 0.522 177.507 176.870 0.192 0.000 1.106 455 L CA 0.252 55.105 54.840 0.020 0.000 0.851 455 L CB 0.037 42.092 42.059 -0.006 0.000 0.994 455 L HN 0.196 nan 8.230 nan 0.000 0.462 456 E N 1.556 121.796 120.200 0.066 0.000 2.194 456 E HA 0.345 4.695 4.350 -0.001 0.000 0.284 456 E C -0.045 176.588 176.600 0.056 0.000 1.035 456 E CA -0.298 56.145 56.400 0.071 0.000 0.836 456 E CB 1.714 31.436 29.700 0.037 0.000 1.070 456 E HN 0.105 nan 8.360 nan 0.000 0.401 457 A N 4.918 127.778 122.820 0.066 0.000 2.425 457 A HA 0.339 4.658 4.320 -0.001 0.000 0.242 457 A C -1.574 176.028 177.584 0.029 0.000 1.077 457 A CA -0.884 51.182 52.037 0.049 0.000 0.781 457 A CB -0.483 18.536 19.000 0.032 0.000 1.020 457 A HN 0.446 nan 8.150 nan 0.000 0.494 458 P HA 0.000 nan 4.420 nan 0.000 0.216 458 P CA 0.000 63.114 63.100 0.023 0.000 0.800 458 P CB 0.000 31.718 31.700 0.029 0.000 0.726