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 2zy0_1_A 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 0.000 175.509 175.510 -0.002 0.000 1.280 227 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 227 N CB 0.000 38.484 38.487 -0.006 0.000 1.341 228 E N -0.276 119.922 120.200 -0.004 0.000 2.276 228 E HA 0.022 4.353 4.350 -0.032 0.000 0.193 228 E C 0.564 177.175 176.600 0.019 0.000 0.983 228 E CA 0.501 56.902 56.400 0.003 0.000 0.861 228 E CB 0.260 29.958 29.700 -0.003 0.000 0.817 228 E HN 0.306 nan 8.360 nan 0.000 0.485 229 D N -0.198 120.213 120.400 0.018 0.000 2.271 229 D HA -0.039 4.582 4.640 -0.032 0.000 0.206 229 D C 0.038 176.394 176.300 0.095 0.000 0.967 229 D CA 0.403 54.431 54.000 0.048 0.000 0.867 229 D CB 0.543 41.334 40.800 -0.015 0.000 0.960 229 D HN 0.090 nan 8.370 nan 0.000 0.509 230 M N 1.086 120.715 119.600 0.048 0.000 1.962 230 M HA 0.346 4.807 4.480 -0.032 0.000 0.227 230 M C -2.840 173.480 176.300 0.033 0.000 0.890 230 M CA -1.959 53.376 55.300 0.058 0.000 0.843 230 M CB 2.128 34.753 32.600 0.042 0.000 1.894 230 M HN -0.364 nan 8.290 nan 0.000 0.359 231 P HA 0.141 nan 4.420 nan 0.000 0.276 231 P C 1.084 178.387 177.300 0.006 0.000 1.235 231 P CA -0.439 62.667 63.100 0.011 0.000 0.772 231 P CB 0.750 32.451 31.700 0.002 0.000 0.871 232 V N 0.867 120.784 119.914 0.005 0.000 2.759 232 V HA -0.193 3.908 4.120 -0.032 0.000 0.256 232 V C 1.476 177.551 176.094 -0.032 0.000 1.080 232 V CA 1.554 63.838 62.300 -0.027 0.000 1.101 232 V CB -1.379 30.411 31.823 -0.055 0.000 0.698 232 V HN 0.269 nan 8.190 nan 0.000 0.477 233 E N 0.907 121.104 120.200 -0.005 0.000 2.106 233 E HA -0.059 4.272 4.350 -0.032 0.000 0.192 233 E C 2.400 178.995 176.600 -0.008 0.000 0.984 233 E CA 1.269 57.670 56.400 0.002 0.000 0.806 233 E CB -0.316 29.390 29.700 0.011 0.000 0.750 233 E HN 0.610 nan 8.360 nan 0.000 0.458 234 R N -0.026 120.464 120.500 -0.018 0.000 2.119 234 R HA 0.093 4.414 4.340 -0.032 0.000 0.222 234 R C 2.260 178.533 176.300 -0.046 0.000 1.088 234 R CA 0.807 56.888 56.100 -0.032 0.000 0.984 234 R CB -0.196 30.078 30.300 -0.044 0.000 0.884 234 R HN 0.195 nan 8.270 nan 0.000 0.447 235 I N 0.772 121.318 120.570 -0.039 0.000 2.226 235 I HA -0.265 3.886 4.170 -0.032 0.000 0.245 235 I C 2.269 178.389 176.117 0.005 0.000 1.100 235 I CA 0.870 62.148 61.300 -0.037 0.000 1.374 235 I CB -0.208 37.784 38.000 -0.012 0.000 1.057 235 I HN 0.128 nan 8.210 nan 0.000 0.413 236 L N 0.881 122.101 121.223 -0.005 0.000 2.141 236 L HA -0.168 4.153 4.340 -0.032 0.000 0.209 236 L C 2.274 179.163 176.870 0.033 0.000 1.094 236 L CA 1.826 56.674 54.840 0.012 0.000 0.763 236 L CB -0.530 41.526 42.059 -0.006 0.000 0.908 236 L HN 0.169 nan 8.230 nan 0.000 0.437 237 E N -0.477 119.733 120.200 0.016 0.000 2.106 237 E HA -0.168 4.163 4.350 -0.032 0.000 0.192 237 E C 2.197 178.816 176.600 0.031 0.000 0.984 237 E CA 1.004 57.416 56.400 0.019 0.000 0.806 237 E CB -0.252 29.449 29.700 0.001 0.000 0.750 237 E HN 0.664 nan 8.360 nan 0.000 0.458 238 A N 1.351 124.178 122.820 0.010 0.000 1.930 238 A HA -0.191 4.110 4.320 -0.032 0.000 0.217 238 A C 1.950 179.677 177.584 0.238 0.000 1.175 238 A CA 1.132 53.176 52.037 0.011 0.000 0.627 238 A CB -0.194 18.660 19.000 -0.243 0.000 0.815 238 A HN 0.066 nan 8.150 nan 0.000 0.443 239 E N 0.065 120.412 120.200 0.245 0.000 2.072 239 E HA -0.092 4.240 4.350 -0.032 0.000 0.191 239 E C 2.013 178.693 176.600 0.134 0.000 0.985 239 E CA 0.874 57.410 56.400 0.228 0.000 0.801 239 E CB -0.354 29.427 29.700 0.135 0.000 0.750 239 E HN 0.677 nan 8.360 nan 0.000 0.452 240 L N 0.389 121.672 121.223 0.100 0.000 2.156 240 L HA -0.045 4.276 4.340 -0.032 0.000 0.208 240 L C 2.454 179.369 176.870 0.076 0.000 1.095 240 L CA 0.783 55.668 54.840 0.076 0.000 0.770 240 L CB -0.397 41.697 42.059 0.059 0.000 0.914 240 L HN 0.030 nan 8.230 nan 0.000 0.439 241 A N 0.012 122.883 122.820 0.085 0.000 2.015 241 A HA -0.104 4.197 4.320 -0.032 0.000 0.219 241 A C 1.995 179.634 177.584 0.091 0.000 1.163 241 A CA 1.735 53.819 52.037 0.078 0.000 0.646 241 A CB -0.482 18.560 19.000 0.070 0.000 0.806 241 A HN 0.336 nan 8.150 nan 0.000 0.448 242 V N -2.704 117.281 119.914 0.118 0.000 3.578 242 V HA 0.227 4.328 4.120 -0.032 0.000 0.290 242 V C 0.512 176.649 176.094 0.073 0.000 1.376 242 V CA 0.132 62.498 62.300 0.109 0.000 1.083 242 V CB -0.791 31.124 31.823 0.154 0.000 0.911 242 V HN 0.468 nan 8.190 nan 0.000 0.433 243 E N 3.045 123.285 120.200 0.067 0.000 2.752 243 E HA 0.100 4.431 4.350 -0.032 0.000 0.241 243 E C -1.342 175.286 176.600 0.047 0.000 1.016 243 E CA -1.049 55.383 56.400 0.053 0.000 0.952 243 E CB 0.116 29.849 29.700 0.056 0.000 0.921 243 E HN 0.490 nan 8.360 nan 0.000 0.515 263 D N 2.668 123.044 120.400 -0.041 0.000 2.417 263 D HA 0.154 4.775 4.640 -0.032 0.000 0.250 263 D C -1.494 174.769 176.300 -0.062 0.000 1.166 263 D CA -1.300 52.666 54.000 -0.057 0.000 0.881 263 D CB 1.580 42.334 40.800 -0.076 0.000 1.164 263 D HN 0.124 nan 8.370 nan 0.000 0.467 264 P HA -0.200 nan 4.420 nan 0.000 0.216 264 P C 1.469 178.731 177.300 -0.063 0.000 1.153 264 P CA 0.637 63.704 63.100 -0.056 0.000 0.858 264 P CB 0.183 31.842 31.700 -0.068 0.000 0.789 265 V N -0.620 119.231 119.914 -0.105 0.000 2.407 265 V HA -0.248 3.854 4.120 -0.032 0.000 0.248 265 V C 2.273 178.284 176.094 -0.139 0.000 1.055 265 V CA 2.517 64.721 62.300 -0.159 0.000 1.049 265 V CB -1.732 29.868 31.823 -0.372 0.000 0.662 265 V HN 0.222 nan 8.190 nan 0.000 0.455 266 T N 0.076 114.558 114.554 -0.120 0.000 2.777 266 T HA -0.151 4.180 4.350 -0.032 0.000 0.266 266 T C 1.848 176.525 174.700 -0.038 0.000 1.040 266 T CA 1.486 63.541 62.100 -0.076 0.000 1.141 266 T CB -0.349 68.480 68.868 -0.064 0.000 0.868 266 T HN 0.445 nan 8.240 nan 0.000 0.444 267 N N 1.223 119.903 118.700 -0.033 0.000 2.084 267 N HA 0.014 4.735 4.740 -0.032 0.000 0.190 267 N C 1.925 177.424 175.510 -0.018 0.000 1.030 267 N CA 1.000 54.040 53.050 -0.018 0.000 0.849 267 N CB -0.394 38.085 38.487 -0.013 0.000 1.012 267 N HN 0.376 nan 8.380 nan 0.000 0.423 268 I N 0.504 121.059 120.570 -0.024 0.000 2.286 268 I HA -0.266 3.885 4.170 -0.032 0.000 0.248 268 I C 2.263 178.374 176.117 -0.011 0.000 1.115 268 I CA 0.739 62.017 61.300 -0.037 0.000 1.392 268 I CB -0.178 37.807 38.000 -0.024 0.000 1.065 268 I HN 0.137 nan 8.210 nan 0.000 0.418 269 C N 0.100 119.408 119.300 0.015 0.000 2.440 269 C HA -0.135 4.306 4.460 -0.032 0.000 0.278 269 C C 2.837 177.851 174.990 0.040 0.000 1.295 269 C CA 0.732 59.778 59.018 0.046 0.000 1.738 269 C CB -0.934 26.836 27.740 0.050 0.000 1.987 269 C HN 0.508 nan 8.230 nan 0.000 0.492 270 Q N 0.460 120.275 119.800 0.026 0.000 2.084 270 Q HA -0.140 4.181 4.340 -0.032 0.000 0.202 270 Q C 2.501 178.527 176.000 0.044 0.000 0.978 270 Q CA 1.753 57.578 55.803 0.037 0.000 0.844 270 Q CB -0.295 28.457 28.738 0.024 0.000 0.898 270 Q HN 0.744 nan 8.270 nan 0.000 0.426 271 A N 1.066 123.899 122.820 0.022 0.000 1.902 271 A HA -0.112 4.189 4.320 -0.032 0.000 0.217 271 A C 2.299 179.903 177.584 0.035 0.000 1.181 271 A CA 1.529 53.578 52.037 0.019 0.000 0.623 271 A CB -0.761 18.226 19.000 -0.021 0.000 0.818 271 A HN 0.401 nan 8.150 nan 0.000 0.443 272 A N -0.204 122.634 122.820 0.029 0.000 1.978 272 A HA -0.216 4.085 4.320 -0.032 0.000 0.220 272 A C 1.797 179.395 177.584 0.023 0.000 1.170 272 A CA 2.242 54.309 52.037 0.049 0.000 0.636 272 A CB -0.657 18.392 19.000 0.082 0.000 0.810 272 A HN 0.617 nan 8.150 nan 0.000 0.448 273 D N -0.855 119.573 120.400 0.047 0.000 2.091 273 D HA -0.144 4.477 4.640 -0.032 0.000 0.199 273 D C 1.993 178.436 176.300 0.237 0.000 0.980 273 D CA 1.468 55.515 54.000 0.078 0.000 0.831 273 D CB -0.140 40.752 40.800 0.153 0.000 0.987 273 D HN 0.382 nan 8.370 nan 0.000 0.460 274 K N -0.350 120.191 120.400 0.235 0.000 2.089 274 K HA -0.228 4.073 4.320 -0.032 0.000 0.210 274 K C 1.882 178.640 176.600 0.263 0.000 1.048 274 K CA 1.306 57.749 56.287 0.261 0.000 0.926 274 K CB 0.056 32.628 32.500 0.119 0.000 0.714 274 K HN 0.173 nan 8.250 nan 0.000 0.448 275 Q N 0.287 120.169 119.800 0.136 0.000 2.378 275 Q HA -0.009 4.312 4.340 -0.032 0.000 0.205 275 Q C 2.081 178.096 176.000 0.024 0.000 0.954 275 Q CA 0.607 56.460 55.803 0.083 0.000 0.901 275 Q CB 0.072 28.841 28.738 0.051 0.000 0.981 275 Q HN 0.403 nan 8.270 nan 0.000 0.483 276 L N -0.800 120.363 121.223 -0.100 0.000 2.093 276 L HA -0.120 4.202 4.340 -0.032 0.000 0.208 276 L C 1.936 178.687 176.870 -0.197 0.000 1.085 276 L CA 0.887 55.458 54.840 -0.449 0.000 0.755 276 L CB -0.376 40.940 42.059 -1.239 0.000 0.904 276 L HN 0.114 nan 8.230 nan 0.000 0.435 277 F N 0.112 120.169 119.950 0.178 0.000 2.102 277 F HA -0.236 4.290 4.527 -0.001 0.000 0.298 277 F C 2.870 178.782 175.800 0.187 0.000 1.105 277 F CA 1.854 60.047 58.000 0.321 0.000 1.239 277 F CB -1.078 38.062 39.000 0.233 0.000 0.991 277 F HN 0.152 nan 8.300 nan 0.000 0.474 278 T N -1.553 113.188 114.554 0.311 0.000 3.055 278 T HA -0.097 4.234 4.350 -0.032 0.000 0.265 278 T C 1.836 176.644 174.700 0.181 0.000 1.111 278 T CA 0.710 62.936 62.100 0.209 0.000 1.118 278 T CB -0.588 68.373 68.868 0.154 0.000 0.909 278 T HN 0.173 nan 8.240 nan 0.000 0.501 279 L N 1.638 122.940 121.223 0.131 0.000 2.083 279 L HA 0.067 4.388 4.340 -0.032 0.000 0.209 279 L C 2.464 179.456 176.870 0.204 0.000 1.083 279 L CA 1.281 56.191 54.840 0.117 0.000 0.752 279 L CB -0.735 41.328 42.059 0.006 0.000 0.899 279 L HN 0.164 nan 8.230 nan 0.000 0.433 280 V N -0.251 119.774 119.914 0.184 0.000 2.295 280 V HA -0.228 3.873 4.120 -0.032 0.000 0.246 280 V C 2.650 178.841 176.094 0.161 0.000 1.049 280 V CA 1.797 64.208 62.300 0.184 0.000 1.024 280 V CB -0.774 31.182 31.823 0.222 0.000 0.648 280 V HN 0.438 nan 8.190 nan 0.000 0.447 281 E N -0.880 119.427 120.200 0.178 0.000 2.110 281 E HA -0.270 4.061 4.350 -0.032 0.000 0.193 281 E C 1.815 178.490 176.600 0.124 0.000 0.988 281 E CA 1.698 58.183 56.400 0.142 0.000 0.804 281 E CB -0.383 29.405 29.700 0.145 0.000 0.745 281 E HN 0.845 nan 8.360 nan 0.000 0.458 282 W N 1.694 122.979 121.300 -0.025 0.000 2.355 282 W HA -0.157 4.482 4.660 -0.036 0.000 0.309 282 W C 2.385 178.820 176.519 -0.140 0.000 1.206 282 W CA 2.402 59.706 57.345 -0.069 0.000 1.284 282 W CB -0.347 29.065 29.460 -0.079 0.000 1.145 282 W HN 0.043 nan 8.180 nan 0.000 0.502 283 A N 0.701 123.406 122.820 -0.191 0.000 1.902 283 A HA -0.212 4.089 4.320 -0.032 0.000 0.217 283 A C 1.956 179.191 177.584 -0.582 0.000 1.181 283 A CA 2.017 53.598 52.037 -0.761 0.000 0.623 283 A CB -0.775 17.749 19.000 -0.793 0.000 0.818 283 A HN 0.390 nan 8.150 nan 0.000 0.443 284 K N -0.576 119.739 120.400 -0.143 0.000 2.103 284 K HA -0.136 4.165 4.320 -0.032 0.000 0.207 284 K C 1.944 178.517 176.600 -0.046 0.000 1.048 284 K CA 1.599 57.927 56.287 0.069 0.000 0.930 284 K CB -0.170 32.383 32.500 0.087 0.000 0.716 284 K HN 0.398 nan 8.250 nan 0.000 0.444 285 R N 0.345 120.740 120.500 -0.175 0.000 2.313 285 R HA 0.088 4.409 4.340 -0.032 0.000 0.199 285 R C 0.145 176.276 176.300 -0.282 0.000 0.958 285 R CA 0.113 56.100 56.100 -0.188 0.000 1.047 285 R CB 0.153 30.356 30.300 -0.161 0.000 0.955 285 R HN 0.052 nan 8.270 nan 0.000 0.481 286 I N 2.751 123.078 120.570 -0.406 0.000 2.416 286 I HA 0.163 4.314 4.170 -0.032 0.000 0.288 286 I C -2.122 173.954 176.117 -0.067 0.000 1.051 286 I CA -3.383 57.703 61.300 -0.356 0.000 1.375 286 I CB 0.765 38.370 38.000 -0.658 0.000 1.407 286 I HN -0.293 nan 8.210 nan 0.000 0.516 287 P HA -0.010 nan 4.420 nan 0.000 0.261 287 P C 0.122 177.450 177.300 0.047 0.000 1.183 287 P CA 0.744 63.775 63.100 -0.115 0.000 0.761 287 P CB 0.080 31.723 31.700 -0.095 0.000 0.785 288 H N -0.184 118.945 119.070 0.098 0.000 3.642 288 H HA -0.219 4.318 4.556 -0.031 0.000 0.185 288 H C 0.978 176.401 175.328 0.158 0.000 0.992 288 H CA 0.983 57.073 56.048 0.070 0.000 1.216 288 H CB -2.041 27.704 29.762 -0.028 0.000 1.055 288 H HN 0.456 nan 8.280 nan 0.000 0.351 289 F N 1.906 121.984 119.950 0.214 0.000 2.084 289 F HA -0.110 4.397 4.527 -0.034 0.000 0.296 289 F C 2.365 178.233 175.800 0.115 0.000 1.111 289 F CA 1.992 60.127 58.000 0.226 0.000 1.224 289 F CB -0.163 38.892 39.000 0.092 0.000 0.991 289 F HN 0.041 nan 8.300 nan 0.000 0.471 290 S N 0.066 115.818 115.700 0.088 0.000 2.399 290 S HA -0.200 4.251 4.470 -0.032 0.000 0.231 290 S C 1.700 176.259 174.600 -0.069 0.000 1.022 290 S CA 1.431 59.616 58.200 -0.025 0.000 0.983 290 S CB -0.474 62.760 63.200 0.056 0.000 0.803 290 S HN 0.518 nan 8.310 nan 0.000 0.480 291 E N 0.458 120.648 120.200 -0.017 0.000 2.338 291 E HA 0.017 4.348 4.350 -0.032 0.000 0.197 291 E C 0.016 176.588 176.600 -0.048 0.000 1.007 291 E CA 0.162 56.558 56.400 -0.006 0.000 0.849 291 E CB -0.122 29.619 29.700 0.067 0.000 0.774 291 E HN 0.455 nan 8.360 nan 0.000 0.506 292 L N 2.621 123.779 121.223 -0.109 0.000 2.452 292 L HA 0.132 4.453 4.340 -0.032 0.000 0.267 292 L C -1.901 174.891 176.870 -0.130 0.000 1.188 292 L CA -2.004 52.759 54.840 -0.129 0.000 0.821 292 L CB -0.114 41.830 42.059 -0.191 0.000 1.102 292 L HN -0.119 nan 8.230 nan 0.000 0.470 293 P HA -0.091 nan 4.420 nan 0.000 0.267 293 P C 0.564 177.816 177.300 -0.081 0.000 1.200 293 P CA -0.247 62.814 63.100 -0.065 0.000 0.772 293 P CB 0.784 32.460 31.700 -0.040 0.000 0.855 294 L N 2.977 124.164 121.223 -0.060 0.000 2.081 294 L HA -0.205 4.116 4.340 -0.032 0.000 0.212 294 L C 1.736 178.588 176.870 -0.031 0.000 1.080 294 L CA 2.014 56.823 54.840 -0.051 0.000 0.754 294 L CB -1.024 41.020 42.059 -0.024 0.000 0.893 294 L HN 0.316 nan 8.230 nan 0.000 0.433 295 D N -0.705 119.684 120.400 -0.017 0.000 2.178 295 D HA -0.165 4.456 4.640 -0.032 0.000 0.202 295 D C 1.383 177.691 176.300 0.014 0.000 0.974 295 D CA 1.496 55.499 54.000 0.005 0.000 0.841 295 D CB 0.027 40.831 40.800 0.007 0.000 0.953 295 D HN 0.488 nan 8.370 nan 0.000 0.478 296 D N 0.717 121.113 120.400 -0.008 0.000 2.194 296 D HA -0.065 4.556 4.640 -0.032 0.000 0.204 296 D C 2.116 178.421 176.300 0.009 0.000 0.964 296 D CA 0.502 54.507 54.000 0.009 0.000 0.846 296 D CB -0.169 40.627 40.800 -0.006 0.000 0.962 296 D HN 0.240 nan 8.370 nan 0.000 0.490 297 Q N 0.142 119.885 119.800 -0.095 0.000 2.124 297 Q HA -0.101 4.220 4.340 -0.032 0.000 0.202 297 Q C 2.179 178.285 176.000 0.177 0.000 0.977 297 Q CA 0.892 56.613 55.803 -0.137 0.000 0.850 297 Q CB 0.061 28.602 28.738 -0.327 0.000 0.901 297 Q HN 0.187 nan 8.270 nan 0.000 0.429 298 V N 0.956 120.938 119.914 0.112 0.000 2.270 298 V HA -0.257 3.844 4.120 -0.032 0.000 0.245 298 V C 2.157 178.341 176.094 0.150 0.000 1.043 298 V CA 1.565 63.946 62.300 0.134 0.000 1.014 298 V CB -0.446 31.427 31.823 0.085 0.000 0.645 298 V HN 0.330 nan 8.190 nan 0.000 0.447 299 I N -0.300 120.345 120.570 0.125 0.000 2.163 299 I HA -0.301 3.850 4.170 -0.032 0.000 0.243 299 I C 2.367 178.582 176.117 0.163 0.000 1.085 299 I CA 1.718 63.094 61.300 0.128 0.000 1.347 299 I CB -0.388 37.672 38.000 0.100 0.000 1.044 299 I HN 0.257 nan 8.210 nan 0.000 0.408 300 L N -0.024 121.319 121.223 0.199 0.000 2.046 300 L HA -0.236 4.085 4.340 -0.032 0.000 0.208 300 L C 2.514 179.516 176.870 0.221 0.000 1.077 300 L CA 1.412 56.391 54.840 0.230 0.000 0.747 300 L CB -0.508 41.754 42.059 0.339 0.000 0.896 300 L HN 0.299 nan 8.230 nan 0.000 0.432 301 L N -0.859 120.516 121.223 0.254 0.000 2.156 301 L HA -0.116 4.205 4.340 -0.032 0.000 0.208 301 L C 2.780 179.817 176.870 0.279 0.000 1.095 301 L CA 0.875 55.853 54.840 0.229 0.000 0.770 301 L CB -0.334 41.860 42.059 0.224 0.000 0.914 301 L HN 0.196 nan 8.230 nan 0.000 0.439 302 R N -0.271 120.381 120.500 0.254 0.000 2.148 302 R HA -0.033 4.288 4.340 -0.032 0.000 0.223 302 R C 2.193 178.727 176.300 0.391 0.000 1.088 302 R CA 1.108 57.399 56.100 0.319 0.000 0.985 302 R CB -0.206 30.212 30.300 0.196 0.000 0.880 302 R HN 0.297 nan 8.270 nan 0.000 0.451 303 A N 0.052 123.013 122.820 0.234 0.000 2.030 303 A HA 0.091 4.392 4.320 -0.032 0.000 0.215 303 A C 1.966 179.571 177.584 0.035 0.000 1.164 303 A CA 1.194 53.307 52.037 0.127 0.000 0.697 303 A CB 0.046 19.108 19.000 0.103 0.000 0.827 303 A HN 0.399 nan 8.150 nan 0.000 0.457 304 G N -1.271 107.573 108.800 0.074 0.000 2.848 304 G HA2 0.057 3.998 3.960 -0.032 0.000 0.213 304 G HA3 0.057 3.998 3.960 -0.032 0.000 0.213 304 G C 1.307 176.161 174.900 -0.077 0.000 1.101 304 G CA 0.531 45.617 45.100 -0.024 0.000 0.778 304 G HN 0.696 nan 8.290 nan 0.000 0.536 305 W N 1.714 122.967 121.300 -0.080 0.000 2.308 305 W HA -0.193 4.452 4.660 -0.026 0.000 0.301 305 W C 1.262 177.702 176.519 -0.132 0.000 1.220 305 W CA 0.932 58.202 57.345 -0.125 0.000 1.240 305 W CB -0.869 28.499 29.460 -0.153 0.000 1.142 305 W HN 0.221 nan 8.180 nan 0.000 0.521 306 N N 1.060 119.223 118.700 -0.895 0.000 2.028 306 N HA -0.190 4.531 4.740 -0.032 0.000 0.194 306 N C 1.824 177.095 175.510 -0.398 0.000 1.050 306 N CA 2.733 55.307 53.050 -0.794 0.000 0.848 306 N CB -0.495 37.430 38.487 -0.937 0.000 1.038 306 N HN 0.206 nan 8.380 nan 0.000 0.423 307 E N 0.263 120.256 120.200 -0.344 0.000 2.110 307 E HA -0.147 4.184 4.350 -0.032 0.000 0.193 307 E C 1.964 178.406 176.600 -0.263 0.000 0.988 307 E CA 0.671 56.911 56.400 -0.267 0.000 0.804 307 E CB -0.074 29.499 29.700 -0.212 0.000 0.745 307 E HN 0.343 nan 8.360 nan 0.000 0.458 308 L N 0.531 121.609 121.223 -0.241 0.000 2.046 308 L HA -0.199 4.122 4.340 -0.032 0.000 0.208 308 L C 2.405 179.088 176.870 -0.313 0.000 1.077 308 L CA 0.980 55.647 54.840 -0.288 0.000 0.747 308 L CB -0.264 41.640 42.059 -0.258 0.000 0.896 308 L HN 0.187 nan 8.230 nan 0.000 0.432 309 L N -0.799 120.301 121.223 -0.205 0.000 2.072 309 L HA -0.172 4.149 4.340 -0.032 0.000 0.205 309 L C 2.468 179.228 176.870 -0.182 0.000 1.079 309 L CA 1.049 55.820 54.840 -0.115 0.000 0.752 309 L CB -0.293 41.795 42.059 0.048 0.000 0.906 309 L HN 0.209 nan 8.230 nan 0.000 0.436 310 I N 0.245 120.628 120.570 -0.312 0.000 2.163 310 I HA -0.314 3.837 4.170 -0.032 0.000 0.243 310 I C 2.811 178.364 176.117 -0.940 0.000 1.085 310 I CA 1.344 62.173 61.300 -0.784 0.000 1.347 310 I CB -0.431 37.293 38.000 -0.460 0.000 1.044 310 I HN 0.199 nan 8.210 nan 0.000 0.408 311 A N -0.579 121.922 122.820 -0.533 0.000 1.940 311 A HA -0.243 4.058 4.320 -0.032 0.000 0.219 311 A C 2.478 179.838 177.584 -0.373 0.000 1.176 311 A CA 2.293 54.081 52.037 -0.415 0.000 0.631 311 A CB -0.737 18.072 19.000 -0.318 0.000 0.814 311 A HN 0.393 nan 8.150 nan 0.000 0.446 312 S N -0.923 114.559 115.700 -0.363 0.000 2.371 312 S HA -0.084 4.367 4.470 -0.032 0.000 0.224 312 S C 1.674 176.207 174.600 -0.110 0.000 1.029 312 S CA 1.596 59.655 58.200 -0.235 0.000 0.978 312 S CB -0.478 62.579 63.200 -0.239 0.000 0.833 312 S HN 0.803 nan 8.310 nan 0.000 0.466 313 F N 0.951 120.836 119.950 -0.108 0.000 2.416 313 F HA 0.331 4.839 4.527 -0.033 0.000 0.296 313 F C 2.107 177.846 175.800 -0.101 0.000 1.099 313 F CA 0.659 58.602 58.000 -0.095 0.000 1.427 313 F CB -1.091 37.850 39.000 -0.098 0.000 1.079 313 F HN 0.021 nan 8.300 nan 0.000 0.536 314 S N 0.152 115.597 115.700 -0.425 0.000 2.348 314 S HA -0.250 4.201 4.470 -0.032 0.000 0.221 314 S C 2.063 176.609 174.600 -0.090 0.000 1.033 314 S CA 1.530 59.577 58.200 -0.255 0.000 1.010 314 S CB -0.921 62.050 63.200 -0.383 0.000 0.891 314 S HN 0.644 nan 8.310 nan 0.000 0.442 315 H N 1.135 120.104 119.070 -0.168 0.000 2.421 315 H HA 0.074 4.611 4.556 -0.032 0.000 0.298 315 H C 2.383 177.675 175.328 -0.060 0.000 1.087 315 H CA 1.118 57.102 56.048 -0.106 0.000 1.330 315 H CB -0.032 29.663 29.762 -0.112 0.000 1.388 315 H HN 0.219 nan 8.280 nan 0.000 0.526 316 R N 0.217 120.716 120.500 -0.001 0.000 2.189 316 R HA -0.028 4.293 4.340 -0.032 0.000 0.223 316 R C 0.946 177.209 176.300 -0.062 0.000 1.092 316 R CA 1.135 57.222 56.100 -0.020 0.000 0.989 316 R CB 0.246 30.566 30.300 0.033 0.000 0.876 316 R HN 0.118 nan 8.270 nan 0.000 0.457 317 S N 0.366 116.032 115.700 -0.057 0.000 2.575 317 S HA 0.073 4.524 4.470 -0.032 0.000 0.237 317 S C 1.343 175.902 174.600 -0.068 0.000 0.975 317 S CA -0.323 57.845 58.200 -0.053 0.000 0.960 317 S CB 0.207 63.399 63.200 -0.013 0.000 0.822 317 S HN 0.419 nan 8.310 nan 0.000 0.472 318 I N -0.311 120.192 120.570 -0.112 0.000 2.315 318 I HA 0.024 4.175 4.170 -0.032 0.000 0.248 318 I C 2.248 178.329 176.117 -0.061 0.000 1.117 318 I CA 1.180 62.417 61.300 -0.106 0.000 1.404 318 I CB -0.535 37.364 38.000 -0.170 0.000 1.071 318 I HN 0.217 nan 8.210 nan 0.000 0.419 319 A N 1.759 124.547 122.820 -0.053 0.000 1.969 319 A HA 0.071 4.372 4.320 -0.032 0.000 0.218 319 A C 1.491 179.088 177.584 0.023 0.000 1.169 319 A CA 1.235 53.265 52.037 -0.012 0.000 0.635 319 A CB -1.104 17.894 19.000 -0.003 0.000 0.810 319 A HN 0.477 nan 8.150 nan 0.000 0.445 320 V N -3.065 116.865 119.914 0.027 0.000 2.953 320 V HA 0.512 4.613 4.120 -0.032 0.000 0.304 320 V C 1.013 177.139 176.094 0.052 0.000 1.073 320 V CA -0.067 62.277 62.300 0.074 0.000 1.064 320 V CB 1.424 33.303 31.823 0.094 0.000 1.047 320 V HN 0.212 nan 8.190 nan 0.000 0.478 321 K N 0.510 120.958 120.400 0.079 0.000 2.099 321 K HA 0.213 4.514 4.320 -0.032 0.000 0.203 321 K C 0.820 177.435 176.600 0.025 0.000 1.047 321 K CA 1.519 57.841 56.287 0.059 0.000 0.963 321 K CB 0.142 32.694 32.500 0.087 0.000 0.759 321 K HN 0.922 nan 8.250 nan 0.000 0.451 322 D N -0.219 120.173 120.400 -0.014 0.000 3.100 322 D HA 0.288 4.909 4.640 -0.032 0.000 0.350 322 D C -0.513 175.615 176.300 -0.287 0.000 1.310 322 D CA 0.082 53.984 54.000 -0.163 0.000 0.741 322 D CB 0.961 41.636 40.800 -0.208 0.000 1.248 322 D HN 0.312 nan 8.370 nan 0.000 0.527 323 G N 0.227 109.014 108.800 -0.021 0.000 2.364 323 G HA2 0.431 4.372 3.960 -0.032 0.000 0.286 323 G HA3 0.431 4.372 3.960 -0.032 0.000 0.286 323 G C -1.498 173.466 174.900 0.106 0.000 1.241 323 G CA -0.691 44.519 45.100 0.184 0.000 0.887 323 G HN 0.146 nan 8.290 nan 0.000 0.484 324 I N -1.997 118.664 120.570 0.151 0.000 2.785 324 I HA 0.789 4.940 4.170 -0.032 0.000 0.302 324 I C -0.892 175.181 176.117 -0.073 0.000 1.069 324 I CA -1.252 60.052 61.300 0.005 0.000 1.045 324 I CB 2.504 40.456 38.000 -0.080 0.000 1.236 324 I HN 0.504 nan 8.210 nan 0.000 0.429 325 L N 5.532 126.668 121.223 -0.145 0.000 2.255 325 L HA 0.485 4.806 4.340 -0.032 0.000 0.289 325 L C -0.472 176.310 176.870 -0.146 0.000 1.046 325 L CA -0.599 54.071 54.840 -0.283 0.000 0.816 325 L CB 0.865 42.749 42.059 -0.292 0.000 1.197 325 L HN 0.592 nan 8.230 nan 0.000 0.427 326 L N 3.857 125.000 121.223 -0.133 0.000 2.436 326 L HA 0.233 4.554 4.340 -0.032 0.000 0.265 326 L C 1.500 178.343 176.870 -0.045 0.000 1.168 326 L CA -0.145 54.639 54.840 -0.094 0.000 0.815 326 L CB 1.218 43.234 42.059 -0.072 0.000 1.109 326 L HN 0.729 nan 8.230 nan 0.000 0.462 327 A N 0.750 123.558 122.820 -0.020 0.000 2.067 327 A HA -0.121 4.180 4.320 -0.032 0.000 0.219 327 A C 1.916 179.509 177.584 0.016 0.000 1.158 327 A CA 1.647 53.689 52.037 0.009 0.000 0.661 327 A CB -0.800 18.215 19.000 0.025 0.000 0.801 327 A HN 0.892 nan 8.150 nan 0.000 0.452 328 T N -3.817 110.744 114.554 0.011 0.000 3.163 328 T HA 0.342 4.673 4.350 -0.032 0.000 0.260 328 T C 1.491 176.210 174.700 0.031 0.000 1.156 328 T CA 1.124 63.236 62.100 0.020 0.000 1.072 328 T CB -0.184 68.693 68.868 0.016 0.000 0.937 328 T HN 1.578 nan 8.240 nan 0.000 0.528 329 G N 0.570 109.392 108.800 0.037 0.000 2.258 329 G HA2 -0.194 3.747 3.960 -0.032 0.000 0.233 329 G HA3 -0.194 3.747 3.960 -0.032 0.000 0.233 329 G C -0.094 174.885 174.900 0.133 0.000 1.006 329 G CA -0.134 45.010 45.100 0.073 0.000 0.620 329 G HN 0.481 nan 8.290 nan 0.000 0.511 330 L N 1.670 122.952 121.223 0.100 0.000 2.426 330 L HA 0.516 4.837 4.340 -0.032 0.000 0.271 330 L C 0.405 177.379 176.870 0.173 0.000 1.169 330 L CA -0.488 54.439 54.840 0.145 0.000 0.836 330 L CB 0.418 42.522 42.059 0.075 0.000 1.112 330 L HN 0.227 nan 8.230 nan 0.000 0.465 331 H N 1.375 120.467 119.070 0.037 0.000 2.519 331 H HA 0.440 4.977 4.556 -0.032 0.000 0.316 331 H C -0.481 174.894 175.328 0.079 0.000 1.065 331 H CA -0.465 55.619 56.048 0.061 0.000 1.264 331 H CB 1.250 31.053 29.762 0.068 0.000 1.413 331 H HN 0.204 nan 8.280 nan 0.000 0.465 332 V N 5.029 125.048 119.914 0.174 0.000 2.328 332 V HA 0.080 4.181 4.120 -0.032 0.000 0.278 332 V C 0.368 176.587 176.094 0.209 0.000 1.021 332 V CA -0.628 61.766 62.300 0.158 0.000 0.838 332 V CB 0.467 32.372 31.823 0.137 0.000 0.999 332 V HN 0.781 nan 8.190 nan 0.000 0.447 333 H N 5.411 124.505 119.070 0.039 0.000 2.551 333 H HA 0.220 4.757 4.556 -0.032 0.000 0.358 333 H C 1.375 176.599 175.328 -0.173 0.000 1.151 333 H CA -0.319 55.744 56.048 0.024 0.000 1.374 333 H CB 1.323 31.094 29.762 0.014 0.000 1.473 333 H HN 0.724 nan 8.280 nan 0.000 0.574 334 R N 2.394 122.708 120.500 -0.309 0.000 2.159 334 R HA -0.158 4.163 4.340 -0.032 0.000 0.237 334 R C 0.678 176.875 176.300 -0.171 0.000 1.131 334 R CA 1.972 57.879 56.100 -0.322 0.000 0.982 334 R CB -0.182 30.096 30.300 -0.036 0.000 0.868 334 R HN 0.469 nan 8.270 nan 0.000 0.453 335 N N 0.870 119.615 118.700 0.075 0.000 2.216 335 N HA -0.052 4.669 4.740 -0.032 0.000 0.183 335 N C 1.561 177.075 175.510 0.007 0.000 1.017 335 N CA 1.574 54.666 53.050 0.070 0.000 0.861 335 N CB -0.064 38.487 38.487 0.107 0.000 0.986 335 N HN 0.151 nan 8.380 nan 0.000 0.428 336 S N 0.523 116.205 115.700 -0.030 0.000 2.370 336 S HA -0.159 4.292 4.470 -0.032 0.000 0.226 336 S C 2.073 176.584 174.600 -0.148 0.000 1.033 336 S CA 1.252 59.408 58.200 -0.074 0.000 1.011 336 S CB -0.515 62.647 63.200 -0.063 0.000 0.852 336 S HN 0.515 nan 8.310 nan 0.000 0.457 337 A N 1.507 124.128 122.820 -0.331 0.000 1.873 337 A HA -0.178 4.123 4.320 -0.032 0.000 0.215 337 A C 2.039 179.532 177.584 -0.152 0.000 1.186 337 A CA 1.606 53.402 52.037 -0.402 0.000 0.616 337 A CB -1.004 17.333 19.000 -1.105 0.000 0.823 337 A HN 0.639 nan 8.150 nan 0.000 0.442 338 H N 0.943 119.910 119.070 -0.172 0.000 2.357 338 H HA -0.097 4.440 4.556 -0.032 0.000 0.301 338 H C 2.156 177.461 175.328 -0.038 0.000 1.082 338 H CA 1.996 58.006 56.048 -0.063 0.000 1.342 338 H CB -0.070 29.669 29.762 -0.039 0.000 1.389 338 H HN 0.555 nan 8.280 nan 0.000 0.511 339 S N -0.456 115.288 115.700 0.072 0.000 2.603 339 S HA 0.176 4.627 4.470 -0.032 0.000 0.229 339 S C 1.674 176.256 174.600 -0.029 0.000 0.972 339 S CA 0.384 58.604 58.200 0.033 0.000 0.935 339 S CB 0.065 63.291 63.200 0.043 0.000 0.769 339 S HN 0.495 nan 8.310 nan 0.000 0.536 340 A N 0.073 122.859 122.820 -0.057 0.000 2.431 340 A HA 0.687 4.988 4.320 -0.032 0.000 0.239 340 A C 1.557 179.115 177.584 -0.044 0.000 1.230 340 A CA 0.260 52.264 52.037 -0.055 0.000 0.928 340 A CB -0.325 18.636 19.000 -0.065 0.000 1.006 340 A HN 1.400 nan 8.150 nan 0.000 0.520 341 G N -0.927 107.825 108.800 -0.080 0.000 2.175 341 G HA2 -0.200 3.741 3.960 -0.032 0.000 0.244 341 G HA3 -0.200 3.741 3.960 -0.032 0.000 0.244 341 G C 0.695 175.603 174.900 0.014 0.000 0.982 341 G CA 0.643 45.704 45.100 -0.066 0.000 0.641 341 G HN 1.560 nan 8.290 nan 0.000 0.527 342 V N -1.361 118.590 119.914 0.061 0.000 2.982 342 V HA 0.708 4.809 4.120 -0.032 0.000 0.368 342 V C 1.827 178.015 176.094 0.157 0.000 1.350 342 V CA 1.025 63.442 62.300 0.195 0.000 1.251 342 V CB -0.008 31.999 31.823 0.306 0.000 1.284 342 V HN 0.735 nan 8.190 nan 0.000 0.533 343 G N 0.821 109.660 108.800 0.064 0.000 2.422 343 G HA2 -0.061 3.880 3.960 -0.032 0.000 0.218 343 G HA3 -0.061 3.880 3.960 -0.032 0.000 0.218 343 G C 1.494 176.515 174.900 0.202 0.000 1.140 343 G CA 1.130 46.314 45.100 0.141 0.000 0.775 343 G HN 0.799 nan 8.290 nan 0.000 0.545 344 A N 0.697 123.608 122.820 0.151 0.000 1.855 344 A HA 0.085 4.386 4.320 -0.032 0.000 0.215 344 A C 2.308 179.956 177.584 0.106 0.000 1.191 344 A CA 1.456 53.567 52.037 0.123 0.000 0.613 344 A CB -0.378 18.678 19.000 0.093 0.000 0.829 344 A HN 0.347 nan 8.150 nan 0.000 0.442 345 I N -1.865 118.761 120.570 0.094 0.000 2.439 345 I HA -0.094 4.057 4.170 -0.032 0.000 0.251 345 I C 2.040 178.206 176.117 0.081 0.000 1.139 345 I CA 0.914 62.224 61.300 0.017 0.000 1.438 345 I CB -0.337 37.571 38.000 -0.154 0.000 1.085 345 I HN 0.379 nan 8.210 nan 0.000 0.427 346 F N 0.996 120.959 119.950 0.022 0.000 2.146 346 F HA -0.230 4.278 4.527 -0.033 0.000 0.298 346 F C 2.178 177.994 175.800 0.027 0.000 1.096 346 F CA 1.808 59.830 58.000 0.036 0.000 1.275 346 F CB -0.212 38.814 39.000 0.044 0.000 1.008 346 F HN 0.084 nan 8.300 nan 0.000 0.480 347 D N -0.154 120.408 120.400 0.270 0.000 2.144 347 D HA -0.131 4.490 4.640 -0.032 0.000 0.199 347 D C 2.383 178.707 176.300 0.040 0.000 0.984 347 D CA 1.015 55.106 54.000 0.151 0.000 0.834 347 D CB -0.215 40.668 40.800 0.138 0.000 0.955 347 D HN 0.250 nan 8.370 nan 0.000 0.465 348 R N 0.101 120.613 120.500 0.020 0.000 2.091 348 R HA -0.087 4.234 4.340 -0.032 0.000 0.238 348 R C 2.334 178.593 176.300 -0.068 0.000 1.136 348 R CA 0.747 56.831 56.100 -0.026 0.000 0.959 348 R CB -0.472 29.808 30.300 -0.033 0.000 0.856 348 R HN 0.115 nan 8.270 nan 0.000 0.437 349 V N 1.636 121.490 119.914 -0.099 0.000 2.343 349 V HA -0.243 3.858 4.120 -0.032 0.000 0.247 349 V C 2.364 178.369 176.094 -0.149 0.000 1.051 349 V CA 1.661 63.872 62.300 -0.149 0.000 1.036 349 V CB -0.398 31.320 31.823 -0.176 0.000 0.654 349 V HN 0.291 nan 8.190 nan 0.000 0.451 350 L N -0.583 120.554 121.223 -0.144 0.000 2.017 350 L HA -0.171 4.150 4.340 -0.032 0.000 0.208 350 L C 2.607 179.438 176.870 -0.065 0.000 1.073 350 L CA 2.108 56.888 54.840 -0.100 0.000 0.745 350 L CB -1.013 41.017 42.059 -0.049 0.000 0.894 350 L HN 0.368 nan 8.230 nan 0.000 0.432 351 T N -0.897 113.629 114.554 -0.047 0.000 2.698 351 T HA -0.156 4.175 4.350 -0.032 0.000 0.260 351 T C 1.747 176.416 174.700 -0.052 0.000 1.044 351 T CA 1.266 63.344 62.100 -0.038 0.000 1.149 351 T CB -0.152 68.703 68.868 -0.022 0.000 0.864 351 T HN 0.333 nan 8.240 nan 0.000 0.419 352 E N 0.230 120.392 120.200 -0.063 0.000 2.216 352 E HA 0.100 4.431 4.350 -0.032 0.000 0.192 352 E C 1.857 178.404 176.600 -0.088 0.000 0.988 352 E CA 0.571 56.928 56.400 -0.071 0.000 0.834 352 E CB 0.067 29.723 29.700 -0.074 0.000 0.772 352 E HN 0.395 nan 8.360 nan 0.000 0.479 353 L N -0.935 120.226 121.223 -0.104 0.000 2.670 353 L HA 0.032 4.353 4.340 -0.032 0.000 0.177 353 L C 2.213 179.021 176.870 -0.104 0.000 1.181 353 L CA 0.078 54.844 54.840 -0.122 0.000 0.856 353 L CB -0.423 41.530 42.059 -0.176 0.000 1.205 353 L HN -0.076 nan 8.230 nan 0.000 0.506 354 V N -0.089 119.759 119.914 -0.111 0.000 2.252 354 V HA -0.302 3.799 4.120 -0.032 0.000 0.249 354 V C 2.651 178.703 176.094 -0.069 0.000 1.056 354 V CA 2.279 64.524 62.300 -0.092 0.000 1.022 354 V CB -0.652 31.116 31.823 -0.092 0.000 0.641 354 V HN 0.359 nan 8.190 nan 0.000 0.445 355 S N -0.505 115.158 115.700 -0.061 0.000 2.359 355 S HA -0.241 4.210 4.470 -0.032 0.000 0.223 355 S C 2.050 176.623 174.600 -0.044 0.000 1.039 355 S CA 1.613 59.786 58.200 -0.046 0.000 1.042 355 S CB -0.333 62.844 63.200 -0.039 0.000 0.915 355 S HN 0.500 nan 8.310 nan 0.000 0.439 356 K N 0.793 121.163 120.400 -0.050 0.000 2.097 356 K HA 0.070 4.371 4.320 -0.032 0.000 0.206 356 K C 2.070 178.644 176.600 -0.043 0.000 1.049 356 K CA 0.983 57.241 56.287 -0.048 0.000 0.933 356 K CB -0.487 31.979 32.500 -0.057 0.000 0.717 356 K HN 0.435 nan 8.250 nan 0.000 0.442 357 M N 0.106 119.682 119.600 -0.041 0.000 2.117 357 M HA -0.146 4.315 4.480 -0.032 0.000 0.262 357 M C 2.440 178.725 176.300 -0.024 0.000 1.065 357 M CA 1.477 56.768 55.300 -0.015 0.000 1.114 357 M CB -0.252 32.353 32.600 0.007 0.000 1.361 357 M HN 0.072 nan 8.290 nan 0.000 0.408 358 R N 0.611 121.085 120.500 -0.043 0.000 2.073 358 R HA -0.169 4.152 4.340 -0.032 0.000 0.234 358 R C 1.315 177.599 176.300 -0.026 0.000 1.134 358 R CA 2.032 58.107 56.100 -0.042 0.000 0.952 358 R CB -0.166 30.108 30.300 -0.042 0.000 0.850 358 R HN 0.264 nan 8.270 nan 0.000 0.433 359 D N 0.376 120.759 120.400 -0.027 0.000 2.264 359 D HA -0.152 4.469 4.640 -0.032 0.000 0.208 359 D C 1.641 177.926 176.300 -0.024 0.000 0.966 359 D CA 1.474 55.461 54.000 -0.022 0.000 0.864 359 D CB 0.027 40.812 40.800 -0.024 0.000 0.933 359 D HN 0.538 nan 8.370 nan 0.000 0.499 360 M N -1.565 118.016 119.600 -0.032 0.000 2.333 360 M HA 0.240 4.701 4.480 -0.032 0.000 0.257 360 M C -0.399 175.873 176.300 -0.047 0.000 1.078 360 M CA 0.000 55.271 55.300 -0.049 0.000 1.005 360 M CB 0.359 32.919 32.600 -0.067 0.000 1.444 360 M HN -0.322 nan 8.290 nan 0.000 0.496 361 Q N 2.199 121.991 119.800 -0.014 0.000 2.452 361 Q HA -0.126 4.195 4.340 -0.032 0.000 0.318 361 Q C -0.256 175.772 176.000 0.047 0.000 1.386 361 Q CA 0.615 56.429 55.803 0.019 0.000 0.872 361 Q CB -1.517 27.246 28.738 0.042 0.000 1.151 361 Q HN 0.765 nan 8.270 nan 0.000 0.417 362 M N 2.281 121.917 119.600 0.061 0.000 2.390 362 M HA -0.009 4.452 4.480 -0.032 0.000 0.353 362 M C 0.470 176.932 176.300 0.270 0.000 1.623 362 M CA 0.456 55.821 55.300 0.109 0.000 1.065 362 M CB 0.257 32.924 32.600 0.110 0.000 2.025 362 M HN 0.284 nan 8.290 nan 0.000 0.461 363 D N 4.427 124.959 120.400 0.220 0.000 2.411 363 D HA 0.152 4.773 4.640 -0.032 0.000 0.251 363 D C 0.287 176.652 176.300 0.109 0.000 1.201 363 D CA -0.353 53.800 54.000 0.256 0.000 0.996 363 D CB 0.665 41.659 40.800 0.323 0.000 1.101 363 D HN 0.558 nan 8.370 nan 0.000 0.504 364 K N -0.960 119.503 120.400 0.106 0.000 2.211 364 K HA -0.064 4.237 4.320 -0.032 0.000 0.203 364 K C 1.764 178.314 176.600 -0.084 0.000 1.050 364 K CA 1.097 57.367 56.287 -0.027 0.000 0.945 364 K CB -0.153 32.391 32.500 0.074 0.000 0.732 364 K HN 0.449 nan 8.250 nan 0.000 0.451 365 T N 1.239 115.746 114.554 -0.078 0.000 2.812 365 T HA -0.100 4.231 4.350 -0.032 0.000 0.264 365 T C 1.516 176.082 174.700 -0.223 0.000 1.042 365 T CA 1.180 63.153 62.100 -0.211 0.000 1.140 365 T CB -0.065 68.515 68.868 -0.480 0.000 0.870 365 T HN 0.305 nan 8.240 nan 0.000 0.445 366 E N 0.754 120.862 120.200 -0.154 0.000 2.077 366 E HA -0.090 4.242 4.350 -0.032 0.000 0.193 366 E C 2.120 178.661 176.600 -0.097 0.000 0.989 366 E CA 0.741 57.102 56.400 -0.066 0.000 0.800 366 E CB -0.277 29.445 29.700 0.036 0.000 0.746 366 E HN 0.213 nan 8.360 nan 0.000 0.452 367 L N 0.972 122.076 121.223 -0.198 0.000 1.971 367 L HA -0.144 4.177 4.340 -0.032 0.000 0.215 367 L C 2.251 179.034 176.870 -0.146 0.000 1.072 367 L CA 2.478 57.152 54.840 -0.276 0.000 0.758 367 L CB -1.072 40.636 42.059 -0.584 0.000 0.889 367 L HN 0.135 nan 8.230 nan 0.000 0.433 368 G N -1.071 107.679 108.800 -0.085 0.000 2.529 368 G HA2 -0.349 3.592 3.960 -0.032 0.000 0.219 368 G HA3 -0.349 3.592 3.960 -0.032 0.000 0.219 368 G C 1.600 176.560 174.900 0.100 0.000 1.177 368 G CA 1.271 46.413 45.100 0.070 0.000 0.773 368 G HN 0.590 nan 8.290 nan 0.000 0.573 369 C N 0.052 119.373 119.300 0.034 0.000 2.413 369 C HA 0.050 4.491 4.460 -0.032 0.000 0.276 369 C C 2.942 177.987 174.990 0.091 0.000 1.236 369 C CA 0.672 59.735 59.018 0.075 0.000 1.735 369 C CB -1.173 26.608 27.740 0.069 0.000 2.031 369 C HN 0.446 nan 8.230 nan 0.000 0.474 370 L N 0.158 121.401 121.223 0.034 0.000 2.046 370 L HA -0.165 4.156 4.340 -0.032 0.000 0.208 370 L C 2.922 179.792 176.870 0.001 0.000 1.077 370 L CA 1.565 56.408 54.840 0.005 0.000 0.747 370 L CB -0.566 41.459 42.059 -0.057 0.000 0.896 370 L HN 0.351 nan 8.230 nan 0.000 0.432 371 R N -0.332 120.159 120.500 -0.015 0.000 2.081 371 R HA -0.150 4.171 4.340 -0.032 0.000 0.235 371 R C 2.401 178.796 176.300 0.159 0.000 1.131 371 R CA 1.338 57.423 56.100 -0.024 0.000 0.960 371 R CB -0.523 29.662 30.300 -0.193 0.000 0.856 371 R HN 0.359 nan 8.270 nan 0.000 0.436 372 A N 1.221 124.176 122.820 0.224 0.000 1.933 372 A HA -0.152 4.149 4.320 -0.032 0.000 0.218 372 A C 2.148 179.765 177.584 0.055 0.000 1.175 372 A CA 1.241 53.329 52.037 0.086 0.000 0.628 372 A CB -0.481 18.574 19.000 0.091 0.000 0.814 372 A HN 0.186 nan 8.150 nan 0.000 0.444 373 I N -0.462 120.197 120.570 0.148 0.000 2.163 373 I HA -0.238 3.913 4.170 -0.032 0.000 0.243 373 I C 2.363 178.558 176.117 0.130 0.000 1.085 373 I CA 1.294 62.713 61.300 0.198 0.000 1.347 373 I CB -0.359 37.754 38.000 0.188 0.000 1.044 373 I HN 0.162 nan 8.210 nan 0.000 0.408 374 V N 0.670 120.616 119.914 0.054 0.000 2.332 374 V HA -0.296 3.805 4.120 -0.032 0.000 0.248 374 V C 2.400 178.502 176.094 0.014 0.000 1.055 374 V CA 1.845 64.154 62.300 0.014 0.000 1.038 374 V CB -0.620 31.176 31.823 -0.046 0.000 0.651 374 V HN 0.369 nan 8.190 nan 0.000 0.450 375 L N -0.269 120.933 121.223 -0.035 0.000 2.012 375 L HA -0.071 4.250 4.340 -0.032 0.000 0.210 375 L C 1.318 178.143 176.870 -0.074 0.000 1.073 375 L CA 1.781 56.547 54.840 -0.123 0.000 0.748 375 L CB -0.516 41.347 42.059 -0.326 0.000 0.891 375 L HN 0.300 nan 8.230 nan 0.000 0.431 376 F N 0.808 120.846 119.950 0.146 0.000 2.659 376 F HA 0.135 4.643 4.527 -0.031 0.000 0.360 376 F C 0.572 176.438 175.800 0.111 0.000 1.218 376 F CA -0.608 57.474 58.000 0.137 0.000 1.317 376 F CB -0.870 38.200 39.000 0.116 0.000 1.697 376 F HN 0.130 nan 8.300 nan 0.000 0.637 377 N N 3.763 122.603 118.700 0.234 0.000 2.415 377 N HA 0.137 4.858 4.740 -0.032 0.000 0.246 377 N C -1.554 174.045 175.510 0.148 0.000 1.078 377 N CA -2.582 50.563 53.050 0.159 0.000 0.942 377 N CB 1.005 39.555 38.487 0.104 0.000 1.140 377 N HN 0.035 nan 8.380 nan 0.000 0.501 378 P HA -0.019 nan 4.420 nan 0.000 0.229 378 P C 0.002 177.349 177.300 0.077 0.000 1.160 378 P CA 0.815 63.976 63.100 0.102 0.000 0.777 378 P CB 0.532 32.286 31.700 0.089 0.000 0.814 379 D N -0.095 120.348 120.400 0.071 0.000 2.347 379 D HA -0.017 4.604 4.640 -0.032 0.000 0.215 379 D C 0.396 176.729 176.300 0.055 0.000 0.976 379 D CA 0.529 54.561 54.000 0.054 0.000 0.884 379 D CB -0.315 40.510 40.800 0.043 0.000 0.915 379 D HN 0.131 nan 8.370 nan 0.000 0.526 380 S N 1.559 117.301 115.700 0.069 0.000 2.596 380 S HA -0.014 4.437 4.470 -0.032 0.000 0.298 380 S C 0.517 175.156 174.600 0.065 0.000 1.255 380 S CA 0.112 58.356 58.200 0.073 0.000 1.083 380 S CB 0.684 63.942 63.200 0.096 0.000 0.837 380 S HN 0.086 nan 8.310 nan 0.000 0.499 381 K N 1.775 122.210 120.400 0.058 0.000 2.350 381 K HA 0.359 4.660 4.320 -0.032 0.000 0.279 381 K C 1.346 177.978 176.600 0.053 0.000 1.027 381 K CA 0.586 56.903 56.287 0.050 0.000 0.969 381 K CB 0.422 32.950 32.500 0.046 0.000 0.954 381 K HN 0.893 nan 8.250 nan 0.000 0.474 382 G N 1.749 110.576 108.800 0.044 0.000 2.232 382 G HA2 -0.223 3.718 3.960 -0.032 0.000 0.226 382 G HA3 -0.223 3.718 3.960 -0.032 0.000 0.226 382 G C -0.222 174.701 174.900 0.040 0.000 0.996 382 G CA -0.626 44.499 45.100 0.041 0.000 0.626 382 G HN 0.417 nan 8.290 nan 0.000 0.509 383 L N 2.721 123.972 121.223 0.046 0.000 2.628 383 L HA 0.285 4.606 4.340 -0.032 0.000 0.274 383 L C 2.208 179.095 176.870 0.029 0.000 1.209 383 L CA 1.235 56.102 54.840 0.044 0.000 0.930 383 L CB 0.772 42.864 42.059 0.055 0.000 1.183 383 L HN 0.640 nan 8.230 nan 0.000 0.492 384 S N 3.537 119.249 115.700 0.021 0.000 2.353 384 S HA -0.135 4.316 4.470 -0.032 0.000 0.222 384 S C 0.981 175.585 174.600 0.007 0.000 1.035 384 S CA 1.107 59.313 58.200 0.011 0.000 1.025 384 S CB -0.156 63.046 63.200 0.003 0.000 0.902 384 S HN 0.691 nan 8.310 nan 0.000 0.440 385 N N 1.858 120.561 118.700 0.005 0.000 2.696 385 N HA 0.458 5.179 4.740 -0.032 0.000 0.246 385 N C -2.543 172.971 175.510 0.007 0.000 1.057 385 N CA -2.349 50.701 53.050 -0.000 0.000 0.867 385 N CB 1.696 40.175 38.487 -0.014 0.000 1.141 385 N HN 0.056 nan 8.380 nan 0.000 0.517 386 P HA 0.008 nan 4.420 nan 0.000 0.217 386 P C 0.924 178.233 177.300 0.016 0.000 1.151 386 P CA 0.803 63.919 63.100 0.026 0.000 0.828 386 P CB 0.350 32.067 31.700 0.028 0.000 0.788 387 A N 0.151 122.972 122.820 0.002 0.000 1.933 387 A HA -0.222 4.079 4.320 -0.032 0.000 0.218 387 A C 2.347 179.911 177.584 -0.034 0.000 1.175 387 A CA 1.913 53.944 52.037 -0.010 0.000 0.628 387 A CB -1.234 17.758 19.000 -0.013 0.000 0.814 387 A HN 0.168 nan 8.150 nan 0.000 0.444 388 E N 0.163 120.338 120.200 -0.042 0.000 2.058 388 E HA -0.141 4.190 4.350 -0.032 0.000 0.194 388 E C 1.745 178.283 176.600 -0.103 0.000 0.997 388 E CA 1.881 58.236 56.400 -0.076 0.000 0.801 388 E CB -0.467 29.194 29.700 -0.065 0.000 0.746 388 E HN 0.240 nan 8.360 nan 0.000 0.450 389 V N 0.813 120.700 119.914 -0.046 0.000 2.343 389 V HA -0.229 3.872 4.120 -0.032 0.000 0.247 389 V C 2.467 178.547 176.094 -0.023 0.000 1.051 389 V CA 2.178 64.469 62.300 -0.015 0.000 1.036 389 V CB -0.673 31.212 31.823 0.104 0.000 0.654 389 V HN 0.390 nan 8.190 nan 0.000 0.451 390 E N 0.284 120.484 120.200 0.001 0.000 2.085 390 E HA -0.251 4.080 4.350 -0.032 0.000 0.194 390 E C 2.236 178.812 176.600 -0.039 0.000 0.994 390 E CA 1.490 57.899 56.400 0.016 0.000 0.801 390 E CB -0.279 29.435 29.700 0.025 0.000 0.743 390 E HN 0.574 nan 8.360 nan 0.000 0.453 391 A N 0.722 123.488 122.820 -0.090 0.000 1.902 391 A HA -0.168 4.133 4.320 -0.032 0.000 0.217 391 A C 2.188 179.642 177.584 -0.217 0.000 1.181 391 A CA 1.286 53.240 52.037 -0.139 0.000 0.623 391 A CB -0.671 18.244 19.000 -0.142 0.000 0.818 391 A HN 0.317 nan 8.150 nan 0.000 0.443 392 L N -1.111 119.927 121.223 -0.308 0.000 2.093 392 L HA -0.153 4.168 4.340 -0.032 0.000 0.208 392 L C 2.750 179.417 176.870 -0.339 0.000 1.085 392 L CA 1.560 56.099 54.840 -0.502 0.000 0.755 392 L CB -0.452 40.972 42.059 -1.058 0.000 0.904 392 L HN 0.508 nan 8.230 nan 0.000 0.435 393 R N 0.796 121.215 120.500 -0.135 0.000 2.083 393 R HA -0.219 4.102 4.340 -0.032 0.000 0.237 393 R C 2.048 178.237 176.300 -0.185 0.000 1.137 393 R CA 1.850 57.999 56.100 0.081 0.000 0.951 393 R CB -0.117 30.308 30.300 0.209 0.000 0.851 393 R HN 0.359 nan 8.270 nan 0.000 0.434 394 E N 0.182 120.157 120.200 -0.376 0.000 2.110 394 E HA -0.186 4.145 4.350 -0.032 0.000 0.193 394 E C 1.973 178.151 176.600 -0.703 0.000 0.988 394 E CA 1.581 57.459 56.400 -0.870 0.000 0.804 394 E CB 0.084 29.555 29.700 -0.382 0.000 0.745 394 E HN 0.356 nan 8.360 nan 0.000 0.458 395 K N 0.162 120.350 120.400 -0.354 0.000 2.148 395 K HA -0.094 4.207 4.320 -0.032 0.000 0.204 395 K C 2.057 178.581 176.600 -0.126 0.000 1.050 395 K CA 0.899 57.059 56.287 -0.211 0.000 0.942 395 K CB 0.104 32.511 32.500 -0.156 0.000 0.724 395 K HN -0.010 nan 8.250 nan 0.000 0.446 396 V N 0.967 120.836 119.914 -0.075 0.000 2.323 396 V HA -0.247 3.854 4.120 -0.032 0.000 0.244 396 V C 2.182 178.358 176.094 0.136 0.000 1.041 396 V CA 1.700 64.047 62.300 0.080 0.000 1.025 396 V CB -0.637 31.314 31.823 0.214 0.000 0.656 396 V HN 0.340 nan 8.190 nan 0.000 0.451 397 Y N 1.117 121.522 120.300 0.176 0.000 2.395 397 Y HA 0.280 4.810 4.550 -0.032 0.000 0.293 397 Y C 2.283 178.273 175.900 0.150 0.000 1.123 397 Y CA 0.593 58.855 58.100 0.270 0.000 1.227 397 Y CB -1.274 37.398 38.460 0.355 0.000 1.012 397 Y HN 0.060 nan 8.280 nan 0.000 0.552 398 A N 0.665 123.509 122.820 0.041 0.000 1.898 398 A HA -0.142 4.159 4.320 -0.032 0.000 0.216 398 A C 2.394 179.971 177.584 -0.012 0.000 1.181 398 A CA 1.891 53.924 52.037 -0.006 0.000 0.620 398 A CB -1.185 17.761 19.000 -0.090 0.000 0.819 398 A HN 0.477 nan 8.150 nan 0.000 0.442 399 S N -0.626 115.083 115.700 0.016 0.000 2.423 399 S HA -0.091 4.360 4.470 -0.032 0.000 0.231 399 S C 1.775 176.435 174.600 0.100 0.000 1.014 399 S CA 1.268 59.494 58.200 0.043 0.000 0.965 399 S CB -0.287 62.936 63.200 0.040 0.000 0.785 399 S HN 0.472 nan 8.310 nan 0.000 0.495 400 L N 1.917 123.227 121.223 0.145 0.000 2.044 400 L HA 0.098 4.419 4.340 -0.032 0.000 0.205 400 L C 2.205 179.183 176.870 0.179 0.000 1.075 400 L CA 1.788 56.771 54.840 0.239 0.000 0.747 400 L CB -0.733 41.558 42.059 0.387 0.000 0.903 400 L HN 0.222 nan 8.230 nan 0.000 0.435 401 E N -0.552 119.518 120.200 -0.216 0.000 2.085 401 E HA -0.248 4.083 4.350 -0.032 0.000 0.194 401 E C 2.072 178.584 176.600 -0.146 0.000 0.994 401 E CA 1.170 57.223 56.400 -0.578 0.000 0.801 401 E CB -0.137 28.881 29.700 -1.136 0.000 0.743 401 E HN 0.616 nan 8.360 nan 0.000 0.453 402 A N 0.199 122.985 122.820 -0.055 0.000 1.933 402 A HA -0.214 4.087 4.320 -0.032 0.000 0.218 402 A C 2.000 179.650 177.584 0.110 0.000 1.175 402 A CA 1.499 53.547 52.037 0.019 0.000 0.628 402 A CB -0.820 18.185 19.000 0.009 0.000 0.814 402 A HN 0.583 nan 8.150 nan 0.000 0.444 403 Y N -0.339 119.990 120.300 0.050 0.000 2.220 403 Y HA -0.221 4.311 4.550 -0.031 0.000 0.291 403 Y C 2.531 178.550 175.900 0.199 0.000 1.129 403 Y CA 1.523 59.694 58.100 0.117 0.000 1.161 403 Y CB -0.580 37.955 38.460 0.123 0.000 0.997 403 Y HN 0.366 nan 8.280 nan 0.000 0.522 404 C N 0.563 120.029 119.300 0.277 0.000 2.462 404 C HA -0.129 4.312 4.460 -0.032 0.000 0.278 404 C C 2.556 177.634 174.990 0.148 0.000 1.253 404 C CA 1.472 60.650 59.018 0.268 0.000 1.713 404 C CB -0.911 27.011 27.740 0.304 0.000 2.049 404 C HN 0.440 nan 8.230 nan 0.000 0.477 405 K N -0.164 120.290 120.400 0.089 0.000 2.209 405 K HA -0.126 4.175 4.320 -0.032 0.000 0.204 405 K C 1.968 178.588 176.600 0.035 0.000 1.048 405 K CA 1.036 57.355 56.287 0.054 0.000 0.940 405 K CB -0.462 32.053 32.500 0.026 0.000 0.729 405 K HN 0.683 nan 8.250 nan 0.000 0.451 406 H N -0.143 118.880 119.070 -0.077 0.000 2.273 406 H HA 0.073 4.610 4.556 -0.032 0.000 0.311 406 H C 1.434 176.633 175.328 -0.216 0.000 1.057 406 H CA 1.439 57.411 56.048 -0.127 0.000 1.360 406 H CB 0.327 30.015 29.762 -0.123 0.000 1.414 406 H HN -0.028 nan 8.280 nan 0.000 0.516 407 K N -0.572 119.615 120.400 -0.355 0.000 2.459 407 K HA -0.031 4.270 4.320 -0.032 0.000 0.193 407 K C -0.532 175.580 176.600 -0.814 0.000 1.030 407 K CA 0.280 56.182 56.287 -0.640 0.000 1.026 407 K CB 0.297 32.291 32.500 -0.844 0.000 0.809 407 K HN 0.271 nan 8.250 nan 0.000 0.504 408 Y N -0.730 119.464 120.300 -0.177 0.000 2.490 408 Y HA 0.235 4.765 4.550 -0.032 0.000 0.346 408 Y C -2.204 173.657 175.900 -0.065 0.000 1.023 408 Y CA -1.955 56.091 58.100 -0.090 0.000 1.142 408 Y CB 1.317 39.755 38.460 -0.036 0.000 1.126 408 Y HN 0.061 nan 8.280 nan 0.000 0.647 409 P HA -0.129 nan 4.420 nan 0.000 0.229 409 P C 1.322 178.636 177.300 0.023 0.000 1.160 409 P CA 1.140 64.237 63.100 -0.006 0.000 0.777 409 P CB 0.441 32.102 31.700 -0.064 0.000 0.814 410 E N 0.600 120.823 120.200 0.038 0.000 2.285 410 E HA -0.128 4.203 4.350 -0.032 0.000 0.194 410 E C 0.198 176.827 176.600 0.048 0.000 0.997 410 E CA 0.758 57.180 56.400 0.037 0.000 0.845 410 E CB -0.483 29.238 29.700 0.035 0.000 0.782 410 E HN 0.357 nan 8.360 nan 0.000 0.491 411 Q N 1.492 121.336 119.800 0.074 0.000 2.506 411 Q HA 0.253 4.574 4.340 -0.032 0.000 0.242 411 Q C -2.091 173.947 176.000 0.064 0.000 1.060 411 Q CA -1.879 53.958 55.803 0.058 0.000 0.826 411 Q CB 1.766 30.532 28.738 0.045 0.000 1.169 411 Q HN 0.035 nan 8.270 nan 0.000 0.521 412 P HA -0.075 nan 4.420 nan 0.000 0.220 412 P C 1.010 178.355 177.300 0.075 0.000 1.152 412 P CA 0.737 63.872 63.100 0.059 0.000 0.812 412 P CB 0.346 32.071 31.700 0.042 0.000 0.792 413 G N -0.574 108.259 108.800 0.055 0.000 3.141 413 G HA2 -0.066 3.875 3.960 -0.032 0.000 0.218 413 G HA3 -0.066 3.875 3.960 -0.032 0.000 0.218 413 G C 1.522 176.450 174.900 0.046 0.000 1.170 413 G CA -0.217 44.913 45.100 0.050 0.000 0.769 413 G HN 0.159 nan 8.290 nan 0.000 0.546 414 R N -0.395 120.141 120.500 0.060 0.000 2.081 414 R HA -0.084 4.237 4.340 -0.032 0.000 0.235 414 R C 2.028 178.376 176.300 0.079 0.000 1.131 414 R CA 1.191 57.309 56.100 0.029 0.000 0.960 414 R CB -0.360 29.932 30.300 -0.013 0.000 0.856 414 R HN 0.335 nan 8.270 nan 0.000 0.436 415 F N 0.978 120.936 119.950 0.015 0.000 2.126 415 F HA -0.126 4.381 4.527 -0.032 0.000 0.299 415 F C 1.991 177.792 175.800 0.000 0.000 1.096 415 F CA 1.589 59.608 58.000 0.031 0.000 1.255 415 F CB -0.484 38.551 39.000 0.058 0.000 0.997 415 F HN 0.091 nan 8.300 nan 0.000 0.479 416 A N 0.008 122.741 122.820 -0.145 0.000 1.929 416 A HA -0.137 4.164 4.320 -0.032 0.000 0.216 416 A C 2.321 179.785 177.584 -0.200 0.000 1.176 416 A CA 1.413 53.298 52.037 -0.252 0.000 0.628 416 A CB -0.760 18.190 19.000 -0.084 0.000 0.816 416 A HN 0.439 nan 8.150 nan 0.000 0.444 417 K N -0.213 120.117 120.400 -0.116 0.000 2.057 417 K HA -0.088 4.213 4.320 -0.032 0.000 0.207 417 K C 1.853 178.379 176.600 -0.123 0.000 1.049 417 K CA 1.322 57.550 56.287 -0.098 0.000 0.931 417 K CB -0.301 32.161 32.500 -0.064 0.000 0.714 417 K HN 0.491 nan 8.250 nan 0.000 0.440 418 L N 0.844 121.985 121.223 -0.138 0.000 2.017 418 L HA -0.206 4.115 4.340 -0.032 0.000 0.208 418 L C 2.312 179.073 176.870 -0.183 0.000 1.073 418 L CA 1.118 55.877 54.840 -0.136 0.000 0.745 418 L CB -0.330 41.673 42.059 -0.094 0.000 0.894 418 L HN 0.235 nan 8.230 nan 0.000 0.432 419 L N -0.654 120.394 121.223 -0.291 0.000 2.275 419 L HA -0.168 4.153 4.340 -0.032 0.000 0.215 419 L C 1.991 178.742 176.870 -0.199 0.000 1.119 419 L CA 0.762 55.428 54.840 -0.289 0.000 0.790 419 L CB -0.253 41.536 42.059 -0.450 0.000 0.919 419 L HN 0.317 nan 8.230 nan 0.000 0.443 420 L N -0.485 120.634 121.223 -0.174 0.000 2.612 420 L HA 0.038 4.359 4.340 -0.032 0.000 0.230 420 L C 1.758 178.562 176.870 -0.110 0.000 1.140 420 L CA -0.198 54.564 54.840 -0.130 0.000 0.896 420 L CB -0.178 41.813 42.059 -0.113 0.000 1.065 420 L HN 0.152 nan 8.230 nan 0.000 0.447 421 R N -0.323 120.108 120.500 -0.115 0.000 2.300 421 R HA 0.162 4.483 4.340 -0.032 0.000 0.199 421 R C 1.803 178.035 176.300 -0.113 0.000 0.920 421 R CA 0.387 56.422 56.100 -0.108 0.000 1.046 421 R CB -0.317 29.918 30.300 -0.108 0.000 0.984 421 R HN 0.358 nan 8.270 nan 0.000 0.493 422 L N 0.734 121.890 121.223 -0.112 0.000 2.179 422 L HA -0.012 4.309 4.340 -0.032 0.000 0.208 422 L C -0.705 176.107 176.870 -0.097 0.000 1.096 422 L CA 0.975 55.752 54.840 -0.106 0.000 0.779 422 L CB -1.122 40.879 42.059 -0.098 0.000 0.922 422 L HN 0.056 nan 8.230 nan 0.000 0.443 423 P HA -0.057 nan 4.420 nan 0.000 0.220 423 P C 1.475 178.725 177.300 -0.083 0.000 1.152 423 P CA 1.238 64.291 63.100 -0.079 0.000 0.812 423 P CB 0.091 31.749 31.700 -0.070 0.000 0.792 424 A N -0.074 122.692 122.820 -0.090 0.000 1.877 424 A HA -0.180 4.121 4.320 -0.032 0.000 0.216 424 A C 2.142 179.658 177.584 -0.114 0.000 1.186 424 A CA 1.490 53.471 52.037 -0.095 0.000 0.620 424 A CB -1.707 17.236 19.000 -0.095 0.000 0.822 424 A HN 0.145 nan 8.150 nan 0.000 0.443 425 L N -0.304 120.842 121.223 -0.128 0.000 2.012 425 L HA -0.172 4.149 4.340 -0.032 0.000 0.210 425 L C 2.472 179.253 176.870 -0.148 0.000 1.073 425 L CA 2.576 57.324 54.840 -0.154 0.000 0.748 425 L CB -0.550 41.412 42.059 -0.161 0.000 0.891 425 L HN 0.440 nan 8.230 nan 0.000 0.431 426 R N -1.038 119.389 120.500 -0.122 0.000 2.075 426 R HA -0.115 4.206 4.340 -0.032 0.000 0.232 426 R C 2.562 178.798 176.300 -0.106 0.000 1.126 426 R CA 1.789 57.822 56.100 -0.112 0.000 0.963 426 R CB -0.887 29.362 30.300 -0.085 0.000 0.858 426 R HN 0.486 nan 8.270 nan 0.000 0.435 427 S N -0.514 115.129 115.700 -0.095 0.000 2.368 427 S HA -0.017 4.434 4.470 -0.032 0.000 0.224 427 S C 1.897 176.438 174.600 -0.098 0.000 1.029 427 S CA 1.265 59.414 58.200 -0.084 0.000 0.988 427 S CB -0.220 62.937 63.200 -0.071 0.000 0.838 427 S HN 0.398 nan 8.310 nan 0.000 0.462 428 I N 1.329 121.831 120.570 -0.115 0.000 2.315 428 I HA -0.047 4.104 4.170 -0.032 0.000 0.248 428 I C 2.690 178.714 176.117 -0.154 0.000 1.117 428 I CA 0.989 62.211 61.300 -0.130 0.000 1.404 428 I CB -0.798 37.120 38.000 -0.136 0.000 1.071 428 I HN 0.445 nan 8.210 nan 0.000 0.419 429 G N 1.194 109.892 108.800 -0.170 0.000 2.440 429 G HA2 -0.218 3.723 3.960 -0.032 0.000 0.218 429 G HA3 -0.218 3.723 3.960 -0.032 0.000 0.218 429 G C 1.696 176.473 174.900 -0.204 0.000 1.154 429 G CA 0.689 45.660 45.100 -0.214 0.000 0.767 429 G HN 0.278 nan 8.290 nan 0.000 0.552 430 L N -0.381 120.755 121.223 -0.145 0.000 2.072 430 L HA 0.065 4.386 4.340 -0.032 0.000 0.205 430 L C 2.725 179.548 176.870 -0.079 0.000 1.079 430 L CA 1.192 55.973 54.840 -0.099 0.000 0.752 430 L CB -0.222 41.800 42.059 -0.062 0.000 0.906 430 L HN 0.128 nan 8.230 nan 0.000 0.436 431 K N -0.324 120.016 120.400 -0.100 0.000 2.148 431 K HA -0.136 4.165 4.320 -0.032 0.000 0.204 431 K C 2.139 178.617 176.600 -0.204 0.000 1.050 431 K CA 1.140 57.361 56.287 -0.111 0.000 0.942 431 K CB -0.705 31.719 32.500 -0.126 0.000 0.724 431 K HN 0.235 nan 8.250 nan 0.000 0.446 432 C N -0.047 119.126 119.300 -0.212 0.000 2.429 432 C HA 0.036 4.477 4.460 -0.032 0.000 0.277 432 C C 2.400 177.296 174.990 -0.157 0.000 1.262 432 C CA 0.520 59.411 59.018 -0.212 0.000 1.733 432 C CB -0.947 26.688 27.740 -0.175 0.000 2.010 432 C HN 0.590 nan 8.230 nan 0.000 0.483 433 L N 0.328 121.449 121.223 -0.169 0.000 2.056 433 L HA -0.141 4.180 4.340 -0.032 0.000 0.207 433 L C 2.665 179.518 176.870 -0.027 0.000 1.078 433 L CA 1.996 56.731 54.840 -0.175 0.000 0.749 433 L CB -0.803 41.162 42.059 -0.158 0.000 0.901 433 L HN 0.493 nan 8.230 nan 0.000 0.433 434 E N -0.998 119.258 120.200 0.094 0.000 2.118 434 E HA -0.296 4.036 4.350 -0.032 0.000 0.195 434 E C 1.960 178.657 176.600 0.161 0.000 0.992 434 E CA 1.495 58.019 56.400 0.206 0.000 0.804 434 E CB 0.072 29.861 29.700 0.147 0.000 0.741 434 E HN 0.544 nan 8.360 nan 0.000 0.458 435 H N 0.080 119.042 119.070 -0.179 0.000 2.299 435 H HA -0.046 4.491 4.556 -0.032 0.000 0.302 435 H C 2.118 176.962 175.328 -0.807 0.000 1.078 435 H CA 1.307 57.061 56.048 -0.490 0.000 1.323 435 H CB -0.373 29.124 29.762 -0.442 0.000 1.381 435 H HN 0.125 nan 8.280 nan 0.000 0.498 436 L N -0.691 120.340 121.223 -0.320 0.000 2.043 436 L HA -0.220 4.101 4.340 -0.032 0.000 0.212 436 L C 2.180 179.011 176.870 -0.065 0.000 1.075 436 L CA 1.386 56.132 54.840 -0.156 0.000 0.752 436 L CB -0.625 41.403 42.059 -0.053 0.000 0.891 436 L HN 0.216 nan 8.230 nan 0.000 0.432 437 F N -1.252 118.707 119.950 0.014 0.000 2.126 437 F HA -0.315 4.194 4.527 -0.030 0.000 0.299 437 F C 2.406 178.237 175.800 0.052 0.000 1.096 437 F CA 1.333 59.364 58.000 0.052 0.000 1.255 437 F CB -0.329 38.707 39.000 0.059 0.000 0.997 437 F HN -0.001 nan 8.300 nan 0.000 0.479 438 F N 0.064 120.032 119.950 0.029 0.000 2.146 438 F HA -0.210 4.298 4.527 -0.031 0.000 0.298 438 F C 1.948 177.803 175.800 0.092 0.000 1.096 438 F CA 1.272 59.257 58.000 -0.026 0.000 1.275 438 F CB -0.623 38.270 39.000 -0.178 0.000 1.008 438 F HN -0.165 nan 8.300 nan 0.000 0.480 439 F N 0.984 120.998 119.950 0.106 0.000 2.161 439 F HA -0.153 4.354 4.527 -0.033 0.000 0.300 439 F C 2.508 178.280 175.800 -0.048 0.000 1.089 439 F CA 1.392 59.390 58.000 -0.003 0.000 1.282 439 F CB -1.504 37.543 39.000 0.079 0.000 1.010 439 F HN 0.003 nan 8.300 nan 0.000 0.485 440 K N 0.486 121.000 120.400 0.189 0.000 2.025 440 K HA -0.181 4.120 4.320 -0.032 0.000 0.207 440 K C 2.213 178.840 176.600 0.046 0.000 1.049 440 K CA 1.109 57.468 56.287 0.121 0.000 0.933 440 K CB -0.530 32.066 32.500 0.159 0.000 0.714 440 K HN 0.214 nan 8.250 nan 0.000 0.438 441 L N 1.646 122.874 121.223 0.009 0.000 1.989 441 L HA -0.153 4.168 4.340 -0.032 0.000 0.211 441 L C 2.177 178.964 176.870 -0.139 0.000 1.071 441 L CA 1.602 56.408 54.840 -0.058 0.000 0.749 441 L CB -0.371 41.647 42.059 -0.068 0.000 0.890 441 L HN 0.288 nan 8.230 nan 0.000 0.431 442 I N -0.855 119.541 120.570 -0.290 0.000 2.546 442 I HA -0.027 4.124 4.170 -0.032 0.000 0.255 442 I C 1.465 177.509 176.117 -0.122 0.000 1.163 442 I CA 0.991 62.131 61.300 -0.265 0.000 1.457 442 I CB -0.433 37.295 38.000 -0.452 0.000 1.092 442 I HN 0.595 nan 8.210 nan 0.000 0.434 443 G N 1.942 110.698 108.800 -0.073 0.000 2.198 443 G HA2 -0.310 3.631 3.960 -0.032 0.000 0.260 443 G HA3 -0.310 3.631 3.960 -0.032 0.000 0.260 443 G C 0.163 175.048 174.900 -0.026 0.000 1.025 443 G CA 0.742 45.827 45.100 -0.025 0.000 0.769 443 G HN 0.683 nan 8.290 nan 0.000 0.507 444 D N -0.496 119.881 120.400 -0.037 0.000 2.491 444 D HA 0.323 4.944 4.640 -0.032 0.000 0.228 444 D C 0.469 176.739 176.300 -0.051 0.000 1.183 444 D CA 0.145 54.122 54.000 -0.038 0.000 0.827 444 D CB 0.111 40.888 40.800 -0.039 0.000 0.989 444 D HN 0.153 nan 8.370 nan 0.000 0.494 445 T N 2.079 116.609 114.554 -0.041 0.000 2.965 445 T HA 0.360 4.691 4.350 -0.032 0.000 0.306 445 T C -2.797 171.895 174.700 -0.014 0.000 0.991 445 T CA -1.254 60.809 62.100 -0.061 0.000 1.001 445 T CB 2.072 70.858 68.868 -0.136 0.000 0.984 445 T HN -0.020 nan 8.240 nan 0.000 0.446 446 P HA 0.283 nan 4.420 nan 0.000 0.263 446 P C -0.803 176.511 177.300 0.024 0.000 1.195 446 P CA -0.111 62.994 63.100 0.007 0.000 0.762 446 P CB 0.517 32.219 31.700 0.003 0.000 0.799 447 I N 2.813 123.407 120.570 0.039 0.000 2.406 447 I HA 0.222 4.373 4.170 -0.032 0.000 0.290 447 I C 0.590 176.739 176.117 0.053 0.000 0.999 447 I CA -0.655 60.677 61.300 0.053 0.000 1.124 447 I CB 1.610 39.651 38.000 0.068 0.000 1.289 447 I HN 0.196 nan 8.210 nan 0.000 0.441 448 D N 2.331 122.769 120.400 0.064 0.000 2.377 448 D HA 0.095 4.716 4.640 -0.032 0.000 0.245 448 D C 1.444 177.800 176.300 0.093 0.000 1.196 448 D CA 0.142 54.194 54.000 0.087 0.000 0.962 448 D CB 1.028 41.903 40.800 0.125 0.000 1.127 448 D HN 0.690 nan 8.370 nan 0.000 0.471 449 T N -1.462 113.162 114.554 0.117 0.000 2.684 449 T HA -0.267 4.064 4.350 -0.032 0.000 0.267 449 T C 1.863 176.633 174.700 0.116 0.000 1.036 449 T CA 0.993 63.152 62.100 0.099 0.000 1.148 449 T CB -0.647 68.278 68.868 0.094 0.000 0.863 449 T HN 0.464 nan 8.240 nan 0.000 0.436 450 F N 0.552 120.456 119.950 -0.077 0.000 2.186 450 F HA 0.072 4.583 4.527 -0.027 0.000 0.299 450 F C 2.231 177.848 175.800 -0.306 0.000 1.090 450 F CA 0.221 58.060 58.000 -0.269 0.000 1.307 450 F CB -0.014 38.638 39.000 -0.581 0.000 1.019 450 F HN 0.139 nan 8.300 nan 0.000 0.489 451 L N 0.320 121.493 121.223 -0.084 0.000 2.056 451 L HA -0.229 4.092 4.340 -0.032 0.000 0.207 451 L C 2.285 179.057 176.870 -0.164 0.000 1.078 451 L CA 1.557 56.262 54.840 -0.225 0.000 0.749 451 L CB -0.669 41.338 42.059 -0.086 0.000 0.901 451 L HN 0.182 nan 8.230 nan 0.000 0.433 452 M N -0.535 119.040 119.600 -0.041 0.000 2.159 452 M HA -0.219 4.242 4.480 -0.032 0.000 0.263 452 M C 2.194 178.484 176.300 -0.017 0.000 1.063 452 M CA 1.708 57.004 55.300 -0.007 0.000 1.110 452 M CB -0.416 32.201 32.600 0.029 0.000 1.374 452 M HN 0.387 nan 8.290 nan 0.000 0.411 453 E N -0.852 119.339 120.200 -0.015 0.000 2.106 453 E HA -0.179 4.152 4.350 -0.032 0.000 0.192 453 E C 1.729 178.288 176.600 -0.069 0.000 0.984 453 E CA 1.097 57.494 56.400 -0.005 0.000 0.806 453 E CB 0.081 29.805 29.700 0.040 0.000 0.750 453 E HN 0.411 nan 8.360 nan 0.000 0.458 454 M N 0.178 119.630 119.600 -0.247 0.000 2.319 454 M HA -0.044 4.417 4.480 -0.032 0.000 0.265 454 M C 1.768 177.958 176.300 -0.183 0.000 1.068 454 M CA 0.916 55.930 55.300 -0.476 0.000 1.118 454 M CB -0.251 31.506 32.600 -1.406 0.000 1.395 454 M HN 0.164 nan 8.290 nan 0.000 0.435 455 L N -0.418 120.740 121.223 -0.109 0.000 2.653 455 L HA 0.110 4.431 4.340 -0.032 0.000 0.232 455 L C -0.065 176.933 176.870 0.213 0.000 1.169 455 L CA -0.048 54.794 54.840 0.004 0.000 0.951 455 L CB -0.155 41.861 42.059 -0.072 0.000 1.181 455 L HN 0.163 nan 8.230 nan 0.000 0.460 456 E N 0.552 120.847 120.200 0.158 0.000 2.179 456 E HA 0.491 4.822 4.350 -0.032 0.000 0.275 456 E C 0.026 176.731 176.600 0.174 0.000 0.945 456 E CA -0.485 56.018 56.400 0.171 0.000 0.792 456 E CB 1.766 31.524 29.700 0.097 0.000 1.125 456 E HN 0.183 nan 8.360 nan 0.000 0.397 457 A N 4.854 127.769 122.820 0.158 0.000 2.598 457 A HA 0.067 4.368 4.320 -0.032 0.000 0.239 457 A C -1.530 176.114 177.584 0.099 0.000 1.032 457 A CA -0.918 51.190 52.037 0.119 0.000 0.760 457 A CB -0.864 18.174 19.000 0.064 0.000 0.946 457 A HN 0.509 nan 8.150 nan 0.000 0.512 458 P HA 0.000 nan 4.420 nan 0.000 0.216 458 P CA 0.000 63.153 63.100 0.088 0.000 0.800 458 P CB 0.000 31.747 31.700 0.078 0.000 0.726