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 3ex6_1_B DATA FIRST_RESID 223 DATA SEQUENCE MELSFGARAE LPRIHPVASK LLRLMQKKET NLCLSADVSL ARELLQLADA DATA SEQUENCE LGPSICMLKT HVDILNDFTL DVMKELITLA KCHEFLIFEN RKFADIGNTV DATA SEQUENCE KKQYEGGIFK IASWADLVNA HVVPGSGVVK GLQEVGLPLH RGCLLIAEMS DATA SEQUENCE STGSLATGDY TRAAVRMAEE HSEFVVGFIS GSRVSMKPEF LHLTPGVQLE DATA SEQUENCE AGGDNLGQQY NSPQEVIGKR GSDIIIVGRG IISAADRLEA AEMYRKAAWE DATA SEQUENCE AYLSRLG 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 223 M HA 0.000 nan 4.480 nan 0.000 0.227 223 M C 0.000 176.290 176.300 -0.017 0.000 1.140 223 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 223 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 224 E N 2.475 122.654 120.200 -0.036 0.000 2.283 224 E HA 0.719 5.074 4.350 0.008 0.000 0.278 224 E C -1.296 175.271 176.600 -0.054 0.000 1.027 224 E CA 0.049 56.420 56.400 -0.048 0.000 0.843 224 E CB 1.133 30.780 29.700 -0.088 0.000 1.062 224 E HN 0.485 nan 8.360 nan 0.000 0.401 225 L N 2.341 123.544 121.223 -0.033 0.000 2.333 225 L HA 0.463 4.808 4.340 0.008 0.000 0.269 225 L C 0.198 177.043 176.870 -0.041 0.000 1.010 225 L CA -1.132 53.693 54.840 -0.024 0.000 0.818 225 L CB 1.893 43.962 42.059 0.018 0.000 1.306 225 L HN 0.612 nan 8.230 nan 0.000 0.430 226 S N 0.097 115.780 115.700 -0.029 0.000 2.589 226 S HA 0.144 4.619 4.470 0.008 0.000 0.265 226 S C 1.004 175.647 174.600 0.071 0.000 1.342 226 S CA -0.298 57.907 58.200 0.009 0.000 1.005 226 S CB 0.388 63.633 63.200 0.075 0.000 0.909 226 S HN 0.384 nan 8.310 nan 0.000 0.555 227 F N 1.666 121.747 119.950 0.219 0.000 2.126 227 F HA 0.082 4.613 4.527 0.007 0.000 0.299 227 F C 2.739 178.604 175.800 0.108 0.000 1.096 227 F CA 1.293 59.351 58.000 0.097 0.000 1.255 227 F CB -1.536 37.479 39.000 0.024 0.000 0.997 227 F HN 0.793 nan 8.300 nan 0.000 0.479 228 G N -0.714 108.269 108.800 0.304 0.000 2.422 228 G HA2 -0.129 3.836 3.960 0.008 0.000 0.218 228 G HA3 -0.129 3.836 3.960 0.008 0.000 0.218 228 G C 1.878 176.862 174.900 0.140 0.000 1.146 228 G CA 0.872 46.093 45.100 0.202 0.000 0.769 228 G HN 0.486 nan 8.290 nan 0.000 0.547 229 A N 0.703 123.596 122.820 0.122 0.000 1.929 229 A HA 0.098 4.423 4.320 0.008 0.000 0.216 229 A C 2.411 180.045 177.584 0.082 0.000 1.176 229 A CA 1.325 53.411 52.037 0.082 0.000 0.628 229 A CB -0.308 18.727 19.000 0.058 0.000 0.816 229 A HN 0.334 nan 8.150 nan 0.000 0.444 230 R N -0.328 120.240 120.500 0.113 0.000 2.120 230 R HA -0.057 4.288 4.340 0.008 0.000 0.234 230 R C 2.266 178.618 176.300 0.087 0.000 1.123 230 R CA 1.025 57.189 56.100 0.107 0.000 0.975 230 R CB -0.433 29.964 30.300 0.162 0.000 0.866 230 R HN 0.492 nan 8.270 nan 0.000 0.446 231 A N 1.090 123.970 122.820 0.101 0.000 2.131 231 A HA -0.172 4.153 4.320 0.008 0.000 0.220 231 A C 1.443 179.057 177.584 0.049 0.000 1.158 231 A CA 1.297 53.378 52.037 0.074 0.000 0.665 231 A CB -0.157 18.893 19.000 0.085 0.000 0.795 231 A HN 0.341 nan 8.150 nan 0.000 0.460 232 E N -0.779 119.449 120.200 0.047 0.000 2.481 232 E HA 0.221 4.576 4.350 0.008 0.000 0.198 232 E C -0.441 176.169 176.600 0.017 0.000 1.027 232 E CA -0.469 55.949 56.400 0.030 0.000 0.900 232 E CB 0.102 29.823 29.700 0.034 0.000 0.993 232 E HN 0.548 nan 8.360 nan 0.000 0.482 233 L N 2.121 123.353 121.223 0.014 0.000 2.514 233 L HA -0.019 4.326 4.340 0.008 0.000 0.280 233 L C -1.372 175.489 176.870 -0.016 0.000 1.223 233 L CA -1.008 53.831 54.840 -0.002 0.000 0.864 233 L CB 0.175 42.228 42.059 -0.010 0.000 1.118 233 L HN -0.106 nan 8.230 nan 0.000 0.494 234 P HA -0.149 nan 4.420 nan 0.000 0.216 234 P C 0.778 178.055 177.300 -0.038 0.000 1.150 234 P CA 1.486 64.572 63.100 -0.024 0.000 0.843 234 P CB 0.143 31.830 31.700 -0.022 0.000 0.787 235 R N -1.382 119.085 120.500 -0.054 0.000 2.356 235 R HA 0.213 4.558 4.340 0.008 0.000 0.234 235 R C 0.435 176.686 176.300 -0.082 0.000 0.929 235 R CA -0.535 55.521 56.100 -0.073 0.000 1.084 235 R CB -0.476 29.766 30.300 -0.096 0.000 1.105 235 R HN 0.202 nan 8.270 nan 0.000 0.515 236 I N 1.344 121.878 120.570 -0.061 0.000 2.588 236 I HA -0.079 4.096 4.170 0.008 0.000 0.283 236 I C 0.607 176.711 176.117 -0.023 0.000 1.119 236 I CA -0.098 61.177 61.300 -0.041 0.000 1.419 236 I CB 0.256 38.246 38.000 -0.017 0.000 1.394 236 I HN 0.134 nan 8.210 nan 0.000 0.562 237 H N 9.188 128.204 119.070 -0.091 0.000 2.732 237 H HA 0.175 4.736 4.556 0.009 0.000 0.351 237 H C -1.904 173.375 175.328 -0.082 0.000 1.090 237 H CA -1.576 54.415 56.048 -0.094 0.000 1.431 237 H CB 1.383 31.082 29.762 -0.105 0.000 1.447 237 H HN 0.438 nan 8.280 nan 0.000 0.582 238 P HA -0.183 nan 4.420 nan 0.000 0.216 238 P C 1.645 179.024 177.300 0.132 0.000 1.150 238 P CA 0.731 63.810 63.100 -0.035 0.000 0.837 238 P CB 0.261 31.878 31.700 -0.138 0.000 0.786 239 V N -0.258 119.850 119.914 0.323 0.000 2.453 239 V HA -0.152 3.973 4.120 0.008 0.000 0.247 239 V C 2.242 178.372 176.094 0.058 0.000 1.048 239 V CA 2.081 64.476 62.300 0.159 0.000 1.049 239 V CB -1.248 30.627 31.823 0.087 0.000 0.672 239 V HN 0.055 nan 8.190 nan 0.000 0.457 240 A N -1.017 121.835 122.820 0.053 0.000 1.902 240 A HA -0.206 4.119 4.320 0.008 0.000 0.217 240 A C 2.547 180.142 177.584 0.019 0.000 1.181 240 A CA 2.262 54.297 52.037 -0.004 0.000 0.623 240 A CB -0.949 18.042 19.000 -0.015 0.000 0.818 240 A HN 0.560 nan 8.150 nan 0.000 0.443 241 S N -0.541 115.184 115.700 0.042 0.000 2.368 241 S HA -0.199 4.276 4.470 0.008 0.000 0.224 241 S C 2.127 176.752 174.600 0.042 0.000 1.029 241 S CA 1.887 60.112 58.200 0.041 0.000 0.988 241 S CB -0.324 62.897 63.200 0.035 0.000 0.838 241 S HN 0.615 nan 8.310 nan 0.000 0.462 242 K N 0.135 120.562 120.400 0.045 0.000 2.032 242 K HA -0.142 4.182 4.320 0.008 0.000 0.209 242 K C 2.159 178.776 176.600 0.029 0.000 1.048 242 K CA 1.665 57.977 56.287 0.042 0.000 0.927 242 K CB -0.400 32.132 32.500 0.053 0.000 0.712 242 K HN 0.376 nan 8.250 nan 0.000 0.441 243 L N 1.502 122.733 121.223 0.012 0.000 2.017 243 L HA -0.129 4.216 4.340 0.008 0.000 0.208 243 L C 2.004 178.855 176.870 -0.033 0.000 1.073 243 L CA 1.551 56.382 54.840 -0.015 0.000 0.745 243 L CB -0.441 41.589 42.059 -0.049 0.000 0.894 243 L HN 0.242 nan 8.230 nan 0.000 0.432 244 L N -0.857 120.355 121.223 -0.017 0.000 2.083 244 L HA -0.189 4.155 4.340 0.008 0.000 0.209 244 L C 2.790 179.705 176.870 0.076 0.000 1.083 244 L CA 1.237 56.083 54.840 0.010 0.000 0.752 244 L CB -0.502 41.605 42.059 0.080 0.000 0.899 244 L HN 0.237 nan 8.230 nan 0.000 0.433 245 R N 0.060 120.602 120.500 0.069 0.000 2.075 245 R HA -0.158 4.187 4.340 0.008 0.000 0.232 245 R C 2.251 178.592 176.300 0.069 0.000 1.126 245 R CA 1.586 57.735 56.100 0.082 0.000 0.963 245 R CB -0.468 29.869 30.300 0.063 0.000 0.858 245 R HN 0.335 nan 8.270 nan 0.000 0.435 246 L N -1.883 119.365 121.223 0.042 0.000 2.156 246 L HA 0.033 4.378 4.340 0.008 0.000 0.208 246 L C 2.101 178.981 176.870 0.017 0.000 1.095 246 L CA 1.439 56.298 54.840 0.032 0.000 0.770 246 L CB -0.590 41.489 42.059 0.033 0.000 0.914 246 L HN -0.023 nan 8.230 nan 0.000 0.439 247 M N -0.343 119.259 119.600 0.004 0.000 2.065 247 M HA -0.208 4.277 4.480 0.008 0.000 0.259 247 M C 2.496 178.870 176.300 0.123 0.000 1.069 247 M CA 2.087 57.380 55.300 -0.011 0.000 1.110 247 M CB -0.426 32.048 32.600 -0.209 0.000 1.328 247 M HN 0.381 nan 8.290 nan 0.000 0.405 248 Q N 0.843 120.796 119.800 0.253 0.000 2.050 248 Q HA -0.186 4.159 4.340 0.008 0.000 0.202 248 Q C 1.897 177.990 176.000 0.155 0.000 0.980 248 Q CA 1.905 57.931 55.803 0.370 0.000 0.840 248 Q CB -0.216 28.720 28.738 0.330 0.000 0.898 248 Q HN 0.372 nan 8.270 nan 0.000 0.424 249 K N -0.145 120.304 120.400 0.082 0.000 2.063 249 K HA -0.174 4.151 4.320 0.008 0.000 0.208 249 K C 1.384 177.959 176.600 -0.042 0.000 1.048 249 K CA 1.636 57.942 56.287 0.031 0.000 0.928 249 K CB 0.003 32.522 32.500 0.031 0.000 0.713 249 K HN 0.076 nan 8.250 nan 0.000 0.442 250 K N 0.345 120.689 120.400 -0.093 0.000 2.374 250 K HA 0.048 4.373 4.320 0.008 0.000 0.196 250 K C -0.594 175.790 176.600 -0.359 0.000 1.023 250 K CA 0.196 56.390 56.287 -0.155 0.000 1.103 250 K CB 0.522 32.968 32.500 -0.091 0.000 0.848 250 K HN 0.189 nan 8.250 nan 0.000 0.528 251 E N 1.162 120.977 120.200 -0.642 0.000 2.252 251 E HA -0.202 4.153 4.350 0.008 0.000 0.218 251 E C -0.665 175.187 176.600 -1.246 0.000 1.253 251 E CA 0.553 55.963 56.400 -1.650 0.000 0.705 251 E CB -1.396 27.522 29.700 -1.303 0.000 1.172 251 E HN 0.158 nan 8.360 nan 0.000 0.369 252 T N 0.688 114.876 114.554 -0.612 0.000 2.971 252 T HA 0.406 4.761 4.350 0.008 0.000 0.304 252 T C -0.534 174.219 174.700 0.087 0.000 1.038 252 T CA -0.659 61.368 62.100 -0.121 0.000 1.007 252 T CB 0.822 69.633 68.868 -0.095 0.000 1.055 252 T HN 0.260 nan 8.240 nan 0.000 0.451 253 N N 4.599 123.434 118.700 0.224 0.000 2.480 253 N HA 0.207 4.952 4.740 0.008 0.000 0.281 253 N C -0.713 174.842 175.510 0.075 0.000 1.381 253 N CA -0.510 52.581 53.050 0.069 0.000 0.903 253 N CB 0.226 38.755 38.487 0.070 0.000 1.274 253 N HN 0.401 nan 8.380 nan 0.000 0.505 254 L N 0.546 121.807 121.223 0.064 0.000 2.282 254 L HA 0.532 4.877 4.340 0.008 0.000 0.288 254 L C -0.835 176.037 176.870 0.002 0.000 1.033 254 L CA -0.864 54.005 54.840 0.049 0.000 0.807 254 L CB 1.318 43.411 42.059 0.057 0.000 1.209 254 L HN 0.292 nan 8.230 nan 0.000 0.423 255 C N 6.611 125.914 119.300 0.004 0.000 2.281 255 C HA 0.574 5.039 4.460 0.008 0.000 0.325 255 C C -0.172 174.791 174.990 -0.045 0.000 1.282 255 C CA -1.035 57.982 59.018 -0.001 0.000 1.640 255 C CB 0.039 27.819 27.740 0.067 0.000 2.288 255 C HN 0.871 nan 8.230 nan 0.000 0.507 256 L N 5.989 127.156 121.223 -0.094 0.000 2.360 256 L HA 0.381 4.726 4.340 0.008 0.000 0.276 256 L C 0.503 177.314 176.870 -0.097 0.000 1.121 256 L CA 0.922 55.690 54.840 -0.121 0.000 0.845 256 L CB 1.243 43.202 42.059 -0.166 0.000 1.143 256 L HN 0.761 nan 8.230 nan 0.000 0.452 257 S N 4.648 120.293 115.700 -0.092 0.000 2.409 257 S HA 0.590 5.065 4.470 0.008 0.000 0.308 257 S C 0.344 174.907 174.600 -0.062 0.000 1.080 257 S CA -0.396 57.757 58.200 -0.079 0.000 1.081 257 S CB 0.032 63.194 63.200 -0.064 0.000 1.009 257 S HN 0.872 nan 8.310 nan 0.000 0.502 258 A N 4.696 127.483 122.820 -0.055 0.000 3.091 258 A HA 0.280 4.604 4.320 0.008 0.000 0.264 258 A C -0.167 177.415 177.584 -0.002 0.000 1.673 258 A CA -0.556 51.456 52.037 -0.041 0.000 1.362 258 A CB -0.259 18.712 19.000 -0.049 0.000 1.137 258 A HN 0.745 nan 8.150 nan 0.000 0.617 259 D N 1.946 122.351 120.400 0.007 0.000 2.517 259 D HA 0.317 4.962 4.640 0.008 0.000 0.220 259 D C 0.121 176.403 176.300 -0.030 0.000 1.158 259 D CA 0.431 54.445 54.000 0.024 0.000 0.992 259 D CB 0.663 41.500 40.800 0.062 0.000 1.058 259 D HN 0.382 nan 8.370 nan 0.000 0.516 260 V N -1.324 118.566 119.914 -0.039 0.000 3.040 260 V HA 0.565 4.689 4.120 0.008 0.000 0.312 260 V C 0.890 176.954 176.094 -0.051 0.000 1.115 260 V CA -0.852 61.422 62.300 -0.043 0.000 0.998 260 V CB 1.979 33.782 31.823 -0.033 0.000 1.042 260 V HN 0.166 nan 8.190 nan 0.000 0.433 261 S N 1.954 117.628 115.700 -0.043 0.000 2.517 261 S HA 0.443 4.918 4.470 0.008 0.000 0.214 261 S C 0.278 174.868 174.600 -0.017 0.000 0.991 261 S CA -0.057 58.120 58.200 -0.038 0.000 0.906 261 S CB -0.440 62.739 63.200 -0.035 0.000 0.789 261 S HN 0.652 nan 8.310 nan 0.000 0.513 262 L N 0.820 122.033 121.223 -0.017 0.000 2.362 262 L HA 0.684 5.029 4.340 0.008 0.000 0.271 262 L C 1.243 178.102 176.870 -0.018 0.000 1.002 262 L CA -0.660 54.173 54.840 -0.012 0.000 0.818 262 L CB 1.615 43.666 42.059 -0.013 0.000 1.298 262 L HN 0.094 nan 8.230 nan 0.000 0.420 263 A N 1.980 124.787 122.820 -0.021 0.000 1.908 263 A HA -0.207 4.118 4.320 0.008 0.000 0.218 263 A C 2.224 179.788 177.584 -0.033 0.000 1.181 263 A CA 1.861 53.875 52.037 -0.037 0.000 0.627 263 A CB -0.371 18.595 19.000 -0.056 0.000 0.818 263 A HN 0.858 nan 8.150 nan 0.000 0.445 264 R N 0.167 120.652 120.500 -0.025 0.000 2.081 264 R HA -0.140 4.205 4.340 0.008 0.000 0.235 264 R C 2.067 178.357 176.300 -0.017 0.000 1.131 264 R CA 2.133 58.221 56.100 -0.020 0.000 0.960 264 R CB -0.544 29.746 30.300 -0.016 0.000 0.856 264 R HN 0.707 nan 8.270 nan 0.000 0.436 265 E N -0.530 119.659 120.200 -0.019 0.000 2.072 265 E HA -0.180 4.175 4.350 0.008 0.000 0.191 265 E C 1.818 178.404 176.600 -0.022 0.000 0.985 265 E CA 1.157 57.545 56.400 -0.020 0.000 0.801 265 E CB -0.171 29.516 29.700 -0.021 0.000 0.750 265 E HN 0.267 nan 8.360 nan 0.000 0.452 266 L N 0.954 122.162 121.223 -0.025 0.000 2.012 266 L HA -0.201 4.144 4.340 0.008 0.000 0.210 266 L C 2.084 178.945 176.870 -0.014 0.000 1.073 266 L CA 1.735 56.560 54.840 -0.026 0.000 0.748 266 L CB -0.456 41.584 42.059 -0.031 0.000 0.891 266 L HN 0.219 nan 8.230 nan 0.000 0.431 267 L N -1.192 120.025 121.223 -0.009 0.000 2.109 267 L HA -0.178 4.167 4.340 0.008 0.000 0.207 267 L C 2.655 179.539 176.870 0.023 0.000 1.086 267 L CA 1.220 56.068 54.840 0.013 0.000 0.760 267 L CB -0.554 41.505 42.059 0.000 0.000 0.910 267 L HN 0.381 nan 8.230 nan 0.000 0.437 268 Q N -0.122 119.681 119.800 0.005 0.000 2.124 268 Q HA -0.169 4.176 4.340 0.008 0.000 0.202 268 Q C 2.362 178.358 176.000 -0.007 0.000 0.977 268 Q CA 1.246 57.051 55.803 0.005 0.000 0.850 268 Q CB -0.059 28.677 28.738 -0.004 0.000 0.901 268 Q HN 0.506 nan 8.270 nan 0.000 0.429 269 L N -0.174 121.036 121.223 -0.023 0.000 2.072 269 L HA -0.136 4.209 4.340 0.008 0.000 0.205 269 L C 2.478 179.308 176.870 -0.067 0.000 1.079 269 L CA 0.819 55.629 54.840 -0.049 0.000 0.752 269 L CB -0.524 41.499 42.059 -0.060 0.000 0.906 269 L HN 0.205 nan 8.230 nan 0.000 0.436 270 A N -0.106 122.695 122.820 -0.032 0.000 1.908 270 A HA -0.296 4.029 4.320 0.008 0.000 0.218 270 A C 1.978 179.615 177.584 0.089 0.000 1.181 270 A CA 2.274 54.312 52.037 0.001 0.000 0.627 270 A CB -0.592 18.497 19.000 0.148 0.000 0.818 270 A HN 0.430 nan 8.150 nan 0.000 0.445 271 D N -0.498 119.964 120.400 0.104 0.000 2.091 271 D HA 0.034 4.679 4.640 0.008 0.000 0.199 271 D C 2.110 178.362 176.300 -0.079 0.000 0.980 271 D CA 1.655 55.742 54.000 0.145 0.000 0.831 271 D CB -0.288 40.607 40.800 0.159 0.000 0.987 271 D HN 0.295 nan 8.370 nan 0.000 0.460 272 A N -0.299 122.484 122.820 -0.062 0.000 1.898 272 A HA -0.053 4.272 4.320 0.008 0.000 0.216 272 A C 1.995 179.492 177.584 -0.145 0.000 1.181 272 A CA 1.042 53.025 52.037 -0.091 0.000 0.620 272 A CB -0.475 18.495 19.000 -0.050 0.000 0.819 272 A HN 0.319 nan 8.150 nan 0.000 0.442 273 L N -0.500 120.630 121.223 -0.155 0.000 2.567 273 L HA 0.204 4.549 4.340 0.008 0.000 0.225 273 L C 2.463 179.201 176.870 -0.220 0.000 1.119 273 L CA 0.873 55.613 54.840 -0.166 0.000 0.871 273 L CB -0.787 41.181 42.059 -0.151 0.000 1.036 273 L HN 0.354 nan 8.230 nan 0.000 0.459 274 G N 1.242 109.876 108.800 -0.277 0.000 2.556 274 G HA2 -0.255 3.710 3.960 0.008 0.000 0.220 274 G HA3 -0.255 3.710 3.960 0.008 0.000 0.220 274 G C -0.637 174.236 174.900 -0.045 0.000 1.156 274 G CA 0.908 45.925 45.100 -0.138 0.000 0.766 274 G HN 0.303 nan 8.290 nan 0.000 0.583 275 P HA 0.056 nan 4.420 nan 0.000 0.223 275 P C 1.773 179.049 177.300 -0.040 0.000 1.151 275 P CA 1.160 64.233 63.100 -0.045 0.000 0.787 275 P CB 0.174 31.834 31.700 -0.067 0.000 0.788 276 S N -0.763 114.895 115.700 -0.071 0.000 2.548 276 S HA 0.151 4.625 4.470 0.008 0.000 0.215 276 S C 1.031 175.598 174.600 -0.055 0.000 0.976 276 S CA -0.103 58.060 58.200 -0.061 0.000 0.908 276 S CB -0.492 62.674 63.200 -0.057 0.000 0.781 276 S HN 0.186 nan 8.310 nan 0.000 0.519 277 I N -1.782 118.751 120.570 -0.062 0.000 2.846 277 I HA 0.479 4.654 4.170 0.008 0.000 0.307 277 I C 0.944 177.064 176.117 0.005 0.000 1.053 277 I CA -1.249 60.010 61.300 -0.067 0.000 1.050 277 I CB 1.675 39.564 38.000 -0.185 0.000 1.239 277 I HN 0.100 nan 8.210 nan 0.000 0.439 278 C N 2.658 121.963 119.300 0.009 0.000 2.780 278 C HA 0.542 5.007 4.460 0.008 0.000 0.267 278 C C 0.438 175.501 174.990 0.121 0.000 1.266 278 C CA -0.262 58.787 59.018 0.052 0.000 1.709 278 C CB -0.528 27.197 27.740 -0.026 0.000 1.975 278 C HN 0.863 nan 8.230 nan 0.000 0.582 279 M N 0.493 120.135 119.600 0.069 0.000 2.490 279 M HA 0.540 5.025 4.480 0.008 0.000 0.286 279 M C -2.496 173.784 176.300 -0.035 0.000 1.185 279 M CA -0.543 54.829 55.300 0.120 0.000 0.912 279 M CB 1.873 34.541 32.600 0.114 0.000 1.744 279 M HN 0.144 nan 8.290 nan 0.000 0.494 280 L N 3.946 125.178 121.223 0.014 0.000 2.325 280 L HA 0.574 4.919 4.340 0.008 0.000 0.281 280 L C -1.076 175.838 176.870 0.072 0.000 1.004 280 L CA -0.057 54.729 54.840 -0.089 0.000 0.823 280 L CB 1.486 43.421 42.059 -0.207 0.000 1.236 280 L HN 0.701 nan 8.230 nan 0.000 0.415 281 K N 3.760 124.157 120.400 -0.005 0.000 2.264 281 K HA 0.398 4.723 4.320 0.008 0.000 0.277 281 K C -0.335 176.202 176.600 -0.104 0.000 1.067 281 K CA -0.358 55.862 56.287 -0.112 0.000 0.900 281 K CB 0.506 32.844 32.500 -0.270 0.000 1.124 281 K HN 0.807 nan 8.250 nan 0.000 0.469 282 T N 0.755 115.288 114.554 -0.035 0.000 2.849 282 T HA 0.132 4.487 4.350 0.008 0.000 0.284 282 T C 0.044 174.727 174.700 -0.027 0.000 1.004 282 T CA -0.519 61.592 62.100 0.019 0.000 1.021 282 T CB 1.041 69.984 68.868 0.126 0.000 1.013 282 T HN 0.561 nan 8.240 nan 0.000 0.527 283 H N 1.337 120.357 119.070 -0.082 0.000 2.429 283 H HA 0.361 4.922 4.556 0.008 0.000 0.231 283 H C 0.786 176.028 175.328 -0.144 0.000 1.416 283 H CA -0.829 55.150 56.048 -0.114 0.000 1.443 283 H CB 0.609 30.307 29.762 -0.106 0.000 1.591 283 H HN 0.524 nan 8.280 nan 0.000 0.507 284 V N 1.858 121.747 119.914 -0.042 0.000 2.469 284 V HA -0.195 3.930 4.120 0.008 0.000 0.251 284 V C 1.388 177.194 176.094 -0.479 0.000 1.064 284 V CA 2.225 64.306 62.300 -0.365 0.000 1.066 284 V CB 0.171 31.612 31.823 -0.637 0.000 0.667 284 V HN 0.552 nan 8.190 nan 0.000 0.461 285 D N -0.006 120.263 120.400 -0.219 0.000 2.350 285 D HA -0.042 4.603 4.640 0.008 0.000 0.216 285 D C 1.615 177.889 176.300 -0.043 0.000 0.968 285 D CA 1.591 55.558 54.000 -0.055 0.000 0.894 285 D CB 0.044 40.872 40.800 0.047 0.000 0.909 285 D HN 0.752 nan 8.370 nan 0.000 0.520 286 I N -2.376 118.119 120.570 -0.125 0.000 4.082 286 I HA 0.184 4.358 4.170 0.008 0.000 0.337 286 I C 0.135 176.210 176.117 -0.070 0.000 1.352 286 I CA -0.383 60.828 61.300 -0.150 0.000 1.097 286 I CB 0.357 38.156 38.000 -0.335 0.000 1.048 286 I HN -0.269 nan 8.210 nan 0.000 0.393 287 L N 2.872 124.078 121.223 -0.029 0.000 2.363 287 L HA 0.373 4.718 4.340 0.008 0.000 0.286 287 L C 0.891 177.820 176.870 0.098 0.000 1.106 287 L CA 0.346 55.205 54.840 0.031 0.000 0.859 287 L CB -0.029 42.065 42.059 0.058 0.000 1.223 287 L HN 0.092 nan 8.230 nan 0.000 0.446 288 N N 1.910 120.647 118.700 0.061 0.000 2.309 288 N HA -0.114 4.631 4.740 0.008 0.000 0.182 288 N C 0.210 175.779 175.510 0.098 0.000 1.018 288 N CA 1.214 54.307 53.050 0.071 0.000 0.876 288 N CB -0.001 38.507 38.487 0.034 0.000 0.972 288 N HN 0.747 nan 8.380 nan 0.000 0.434 289 D N -1.022 119.434 120.400 0.093 0.000 2.670 289 D HA 0.002 4.646 4.640 0.008 0.000 0.255 289 D C -0.109 176.246 176.300 0.092 0.000 1.286 289 D CA -0.790 53.258 54.000 0.081 0.000 0.830 289 D CB -1.224 39.592 40.800 0.026 0.000 1.065 289 D HN 0.008 nan 8.370 nan 0.000 0.486 290 F N 2.813 122.788 119.950 0.042 0.000 2.629 290 F HA 0.262 4.794 4.527 0.009 0.000 0.377 290 F C 0.407 176.245 175.800 0.064 0.000 1.101 290 F CA 0.572 58.602 58.000 0.051 0.000 1.301 290 F CB 0.611 39.715 39.000 0.173 0.000 1.062 290 F HN 0.110 nan 8.300 nan 0.000 0.583 291 T N 3.548 117.520 114.554 -0.970 0.000 2.864 291 T HA 0.377 4.732 4.350 0.008 0.000 0.299 291 T C 0.553 174.542 174.700 -1.186 0.000 1.166 291 T CA -0.953 60.647 62.100 -0.833 0.000 1.007 291 T CB 1.160 69.839 68.868 -0.315 0.000 1.219 291 T HN 0.640 nan 8.240 nan 0.000 0.506 292 L N 0.445 121.337 121.223 -0.552 0.000 2.201 292 L HA 0.010 4.355 4.340 0.008 0.000 0.212 292 L C 2.006 178.726 176.870 -0.251 0.000 1.105 292 L CA 1.143 55.812 54.840 -0.285 0.000 0.775 292 L CB -0.404 41.673 42.059 0.029 0.000 0.913 292 L HN 0.702 nan 8.230 nan 0.000 0.440 293 D N -0.500 119.764 120.400 -0.227 0.000 2.178 293 D HA -0.133 4.512 4.640 0.008 0.000 0.202 293 D C 2.327 178.507 176.300 -0.199 0.000 0.974 293 D CA 0.956 54.859 54.000 -0.162 0.000 0.841 293 D CB -0.016 40.713 40.800 -0.118 0.000 0.953 293 D HN 0.086 nan 8.370 nan 0.000 0.478 294 V N 1.055 120.792 119.914 -0.296 0.000 2.343 294 V HA -0.248 3.877 4.120 0.008 0.000 0.247 294 V C 2.437 178.363 176.094 -0.279 0.000 1.051 294 V CA 1.190 63.325 62.300 -0.274 0.000 1.036 294 V CB -0.310 31.316 31.823 -0.329 0.000 0.654 294 V HN 0.224 nan 8.190 nan 0.000 0.451 295 M N -0.305 119.056 119.600 -0.398 0.000 2.175 295 M HA -0.145 4.340 4.480 0.008 0.000 0.264 295 M C 2.171 178.369 176.300 -0.171 0.000 1.063 295 M CA 1.611 56.672 55.300 -0.398 0.000 1.119 295 M CB -1.179 31.003 32.600 -0.697 0.000 1.377 295 M HN 0.366 nan 8.290 nan 0.000 0.415 296 K N 0.713 121.039 120.400 -0.123 0.000 2.063 296 K HA -0.177 4.148 4.320 0.008 0.000 0.208 296 K C 1.718 178.288 176.600 -0.050 0.000 1.048 296 K CA 1.454 57.711 56.287 -0.050 0.000 0.928 296 K CB 0.067 32.541 32.500 -0.043 0.000 0.713 296 K HN 0.388 nan 8.250 nan 0.000 0.442 297 E N 0.479 120.637 120.200 -0.070 0.000 2.106 297 E HA -0.191 4.164 4.350 0.008 0.000 0.192 297 E C 2.067 178.651 176.600 -0.026 0.000 0.984 297 E CA 0.861 57.232 56.400 -0.048 0.000 0.806 297 E CB -0.097 29.571 29.700 -0.053 0.000 0.750 297 E HN 0.215 nan 8.360 nan 0.000 0.458 298 L N 1.306 122.509 121.223 -0.034 0.000 2.046 298 L HA -0.145 4.200 4.340 0.008 0.000 0.208 298 L C 2.116 179.003 176.870 0.029 0.000 1.077 298 L CA 1.400 56.257 54.840 0.028 0.000 0.747 298 L CB -0.247 41.816 42.059 0.007 0.000 0.896 298 L HN 0.066 nan 8.230 nan 0.000 0.432 299 I N -1.105 119.469 120.570 0.007 0.000 2.208 299 I HA -0.327 3.848 4.170 0.008 0.000 0.245 299 I C 2.219 178.296 176.117 -0.065 0.000 1.097 299 I CA 1.670 62.968 61.300 -0.003 0.000 1.363 299 I CB -0.681 37.343 38.000 0.040 0.000 1.051 299 I HN 0.273 nan 8.210 nan 0.000 0.413 300 T N 1.343 115.866 114.554 -0.053 0.000 2.665 300 T HA -0.181 4.174 4.350 0.008 0.000 0.268 300 T C 1.909 176.538 174.700 -0.119 0.000 1.035 300 T CA 1.447 63.502 62.100 -0.075 0.000 1.151 300 T CB -0.358 68.478 68.868 -0.053 0.000 0.862 300 T HN 0.259 nan 8.240 nan 0.000 0.438 301 L N 0.602 121.779 121.223 -0.076 0.000 2.093 301 L HA -0.044 4.301 4.340 0.008 0.000 0.208 301 L C 3.059 179.751 176.870 -0.296 0.000 1.085 301 L CA 1.104 55.916 54.840 -0.047 0.000 0.755 301 L CB -0.698 41.488 42.059 0.211 0.000 0.904 301 L HN 0.236 nan 8.230 nan 0.000 0.435 302 A N 0.251 122.731 122.820 -0.567 0.000 1.902 302 A HA -0.224 4.101 4.320 0.008 0.000 0.217 302 A C 2.350 179.548 177.584 -0.642 0.000 1.181 302 A CA 1.742 53.038 52.037 -1.235 0.000 0.623 302 A CB -0.331 18.220 19.000 -0.749 0.000 0.818 302 A HN 0.317 nan 8.150 nan 0.000 0.443 303 K N -1.030 119.167 120.400 -0.339 0.000 2.025 303 K HA -0.135 4.190 4.320 0.008 0.000 0.207 303 K C 2.226 178.705 176.600 -0.202 0.000 1.049 303 K CA 1.249 57.411 56.287 -0.207 0.000 0.933 303 K CB -0.563 31.857 32.500 -0.133 0.000 0.714 303 K HN 0.598 nan 8.250 nan 0.000 0.438 304 C N 1.085 120.234 119.300 -0.251 0.000 2.413 304 C HA -0.135 4.330 4.460 0.008 0.000 0.277 304 C C 2.472 177.297 174.990 -0.276 0.000 1.228 304 C CA 0.937 59.774 59.018 -0.300 0.000 1.731 304 C CB -0.876 26.593 27.740 -0.451 0.000 2.042 304 C HN 0.448 nan 8.230 nan 0.000 0.468 305 H N 0.037 119.064 119.070 -0.072 0.000 2.551 305 H HA 0.199 4.760 4.556 0.008 0.000 0.266 305 H C 0.330 175.675 175.328 0.029 0.000 0.964 305 H CA 0.919 56.986 56.048 0.032 0.000 1.180 305 H CB -0.317 29.571 29.762 0.210 0.000 1.408 305 H HN 0.661 nan 8.280 nan 0.000 0.563 306 E N 0.041 120.229 120.200 -0.021 0.000 2.987 306 E HA -0.172 4.183 4.350 0.008 0.000 0.173 306 E C -1.164 175.493 176.600 0.095 0.000 1.485 306 E CA 0.288 56.677 56.400 -0.018 0.000 0.733 306 E CB -1.787 27.930 29.700 0.027 0.000 1.105 306 E HN 0.349 nan 8.360 nan 0.000 0.390 307 F N -1.523 118.465 119.950 0.062 0.000 2.645 307 F HA 0.718 5.249 4.527 0.008 0.000 0.310 307 F C -0.948 174.889 175.800 0.062 0.000 1.102 307 F CA -1.617 56.413 58.000 0.051 0.000 0.952 307 F CB 0.682 39.715 39.000 0.054 0.000 1.326 307 F HN -0.095 nan 8.300 nan 0.000 0.456 308 L N 2.444 123.856 121.223 0.314 0.000 2.399 308 L HA 0.504 4.849 4.340 0.008 0.000 0.266 308 L C -0.193 176.908 176.870 0.384 0.000 1.114 308 L CA -0.396 54.587 54.840 0.238 0.000 0.804 308 L CB 1.135 43.279 42.059 0.141 0.000 1.146 308 L HN 0.588 nan 8.230 nan 0.000 0.451 309 I N 2.623 123.389 120.570 0.325 0.000 2.339 309 I HA 0.241 4.416 4.170 0.008 0.000 0.290 309 I C -1.040 175.310 176.117 0.388 0.000 0.994 309 I CA -0.366 61.169 61.300 0.392 0.000 1.191 309 I CB 1.111 39.367 38.000 0.427 0.000 1.343 309 I HN 0.303 nan 8.210 nan 0.000 0.458 310 F N 7.090 127.143 119.950 0.171 0.000 2.460 310 F HA 0.468 4.999 4.527 0.007 0.000 0.341 310 F C -0.163 175.703 175.800 0.111 0.000 1.130 310 F CA -1.429 56.626 58.000 0.092 0.000 0.962 310 F CB 1.211 40.229 39.000 0.031 0.000 1.171 310 F HN 0.387 nan 8.300 nan 0.000 0.436 311 E N 3.984 124.304 120.200 0.199 0.000 2.289 311 E HA 0.153 4.508 4.350 0.008 0.000 0.278 311 E C 0.604 176.975 176.600 -0.382 0.000 1.032 311 E CA 0.155 56.544 56.400 -0.019 0.000 0.854 311 E CB 0.980 30.734 29.700 0.090 0.000 1.046 311 E HN 0.706 nan 8.360 nan 0.000 0.409 312 N N 3.902 122.277 118.700 -0.541 0.000 2.166 312 N HA -0.185 4.560 4.740 0.008 0.000 0.186 312 N C 0.197 175.441 175.510 -0.443 0.000 1.019 312 N CA 0.613 53.257 53.050 -0.678 0.000 0.856 312 N CB 0.007 37.987 38.487 -0.844 0.000 0.993 312 N HN 0.491 nan 8.380 nan 0.000 0.426 313 R N 1.301 121.580 120.500 -0.369 0.000 2.486 313 R HA -0.103 4.242 4.340 0.008 0.000 0.304 313 R C -0.776 175.291 176.300 -0.389 0.000 0.913 313 R CA 0.599 56.458 56.100 -0.403 0.000 1.124 313 R CB 0.104 30.062 30.300 -0.569 0.000 0.891 313 R HN 0.206 nan 8.270 nan 0.000 0.410 314 K N 5.954 126.203 120.400 -0.253 0.000 2.184 314 K HA 0.094 4.419 4.320 0.008 0.000 0.259 314 K C -0.682 175.907 176.600 -0.018 0.000 1.119 314 K CA -0.226 55.982 56.287 -0.132 0.000 0.991 314 K CB 0.250 32.681 32.500 -0.115 0.000 1.522 314 K HN 0.347 nan 8.250 nan 0.000 0.405 315 F N 1.578 121.524 119.950 -0.006 0.000 2.629 315 F HA -0.058 4.473 4.527 0.007 0.000 0.377 315 F C 1.118 176.968 175.800 0.083 0.000 1.101 315 F CA 0.501 58.513 58.000 0.019 0.000 1.301 315 F CB 0.614 39.587 39.000 -0.044 0.000 1.062 315 F HN 0.491 nan 8.300 nan 0.000 0.583 316 A N 2.748 125.724 122.820 0.260 0.000 3.426 316 A HA 0.312 4.637 4.320 0.008 0.000 0.222 316 A C -0.916 176.745 177.584 0.128 0.000 1.090 316 A CA -0.508 51.651 52.037 0.202 0.000 1.026 316 A CB -0.191 18.930 19.000 0.202 0.000 1.342 316 A HN 0.627 nan 8.150 nan 0.000 0.695 317 D N 0.084 120.558 120.400 0.124 0.000 2.636 317 D HA 0.497 5.142 4.640 0.008 0.000 0.275 317 D C 0.364 176.701 176.300 0.061 0.000 1.130 317 D CA -0.361 53.690 54.000 0.086 0.000 1.031 317 D CB 1.849 42.707 40.800 0.096 0.000 1.451 317 D HN 0.546 nan 8.370 nan 0.000 0.505 318 I N -1.244 119.353 120.570 0.044 0.000 2.993 318 I HA 0.264 4.439 4.170 0.008 0.000 0.286 318 I C 1.491 177.621 176.117 0.021 0.000 1.215 318 I CA -0.088 61.228 61.300 0.027 0.000 1.393 318 I CB 0.336 38.349 38.000 0.021 0.000 1.371 318 I HN 0.418 nan 8.210 nan 0.000 0.602 319 G N 2.953 111.756 108.800 0.004 0.000 2.529 319 G HA2 -0.361 3.604 3.960 0.008 0.000 0.219 319 G HA3 -0.361 3.604 3.960 0.008 0.000 0.219 319 G C 1.333 176.231 174.900 -0.004 0.000 1.177 319 G CA 1.258 46.351 45.100 -0.011 0.000 0.773 319 G HN 0.948 nan 8.290 nan 0.000 0.573 320 N N -0.082 118.620 118.700 0.004 0.000 2.289 320 N HA -0.106 4.639 4.740 0.008 0.000 0.184 320 N C 2.071 177.594 175.510 0.022 0.000 1.016 320 N CA 1.622 54.677 53.050 0.007 0.000 0.872 320 N CB -0.057 38.435 38.487 0.008 0.000 0.973 320 N HN 0.278 nan 8.380 nan 0.000 0.433 321 T N 0.583 115.157 114.554 0.033 0.000 2.809 321 T HA -0.073 4.282 4.350 0.008 0.000 0.260 321 T C 2.064 176.813 174.700 0.082 0.000 1.039 321 T CA 1.438 63.571 62.100 0.055 0.000 1.141 321 T CB -0.243 68.661 68.868 0.060 0.000 0.869 321 T HN 0.300 nan 8.240 nan 0.000 0.437 322 V N 0.754 120.715 119.914 0.077 0.000 2.515 322 V HA -0.058 4.067 4.120 0.008 0.000 0.250 322 V C 2.296 178.407 176.094 0.028 0.000 1.058 322 V CA 1.719 64.073 62.300 0.091 0.000 1.064 322 V CB -0.830 31.007 31.823 0.025 0.000 0.675 322 V HN 0.335 nan 8.190 nan 0.000 0.461 323 K N 0.827 121.235 120.400 0.014 0.000 2.044 323 K HA -0.254 4.071 4.320 0.008 0.000 0.210 323 K C 2.310 178.945 176.600 0.059 0.000 1.049 323 K CA 2.354 58.657 56.287 0.027 0.000 0.927 323 K CB -0.207 32.293 32.500 0.000 0.000 0.713 323 K HN 0.568 nan 8.250 nan 0.000 0.443 324 K N 0.095 120.532 120.400 0.062 0.000 2.103 324 K HA -0.125 4.199 4.320 0.008 0.000 0.204 324 K C 2.289 178.960 176.600 0.118 0.000 1.052 324 K CA 1.374 57.701 56.287 0.066 0.000 0.945 324 K CB -0.011 32.520 32.500 0.052 0.000 0.722 324 K HN 0.277 nan 8.250 nan 0.000 0.443 325 Q N -0.461 119.450 119.800 0.184 0.000 2.226 325 Q HA -0.186 4.159 4.340 0.008 0.000 0.204 325 Q C 1.748 178.012 176.000 0.440 0.000 0.975 325 Q CA 1.287 57.270 55.803 0.300 0.000 0.866 325 Q CB -0.080 28.901 28.738 0.405 0.000 0.915 325 Q HN 0.328 nan 8.270 nan 0.000 0.440 326 Y N 1.087 121.480 120.300 0.154 0.000 2.269 326 Y HA -0.077 4.479 4.550 0.010 0.000 0.294 326 Y C 2.012 177.924 175.900 0.020 0.000 1.120 326 Y CA 1.415 59.538 58.100 0.038 0.000 1.159 326 Y CB 0.028 38.301 38.460 -0.310 0.000 1.024 326 Y HN 0.054 nan 8.280 nan 0.000 0.532 327 E N -0.337 119.844 120.200 -0.031 0.000 2.170 327 E HA 0.122 4.476 4.350 0.008 0.000 0.191 327 E C 1.222 177.805 176.600 -0.028 0.000 0.981 327 E CA 0.703 57.019 56.400 -0.139 0.000 0.830 327 E CB -0.164 29.471 29.700 -0.108 0.000 0.775 327 E HN 0.469 nan 8.360 nan 0.000 0.470 328 G N -0.769 108.056 108.800 0.040 0.000 3.211 328 G HA2 0.510 4.475 3.960 0.008 0.000 0.167 328 G HA3 0.510 4.475 3.960 0.008 0.000 0.167 328 G C 0.253 175.189 174.900 0.059 0.000 1.212 328 G CA -0.175 44.953 45.100 0.046 0.000 0.928 328 G HN 0.484 nan 8.290 nan 0.000 0.607 329 G N -0.737 108.074 108.800 0.019 0.000 2.697 329 G HA2 -0.138 3.827 3.960 0.008 0.000 0.240 329 G HA3 -0.138 3.827 3.960 0.008 0.000 0.240 329 G C 1.197 176.066 174.900 -0.052 0.000 1.346 329 G CA 0.811 45.884 45.100 -0.044 0.000 0.887 329 G HN 1.668 nan 8.290 nan 0.000 0.569 330 I N -3.200 117.253 120.570 -0.196 0.000 2.493 330 I HA 0.096 4.271 4.170 0.008 0.000 0.254 330 I C 2.323 178.465 176.117 0.042 0.000 1.160 330 I CA 1.933 63.155 61.300 -0.130 0.000 1.445 330 I CB -0.370 37.482 38.000 -0.247 0.000 1.086 330 I HN 0.296 nan 8.210 nan 0.000 0.433 331 F N 1.747 121.696 119.950 -0.001 0.000 2.270 331 F HA 0.175 4.707 4.527 0.008 0.000 0.295 331 F C 1.165 177.190 175.800 0.375 0.000 1.087 331 F CA -0.133 57.864 58.000 -0.005 0.000 1.365 331 F CB -0.751 38.174 39.000 -0.124 0.000 1.056 331 F HN 0.031 nan 8.300 nan 0.000 0.506 332 K N 0.426 121.047 120.400 0.368 0.000 3.451 332 K HA -0.241 4.084 4.320 0.008 0.000 0.273 332 K C 0.914 177.556 176.600 0.071 0.000 0.944 332 K CA 0.174 56.597 56.287 0.226 0.000 0.734 332 K CB -1.930 30.716 32.500 0.244 0.000 1.437 332 K HN 0.328 nan 8.250 nan 0.000 0.454 333 I N 0.254 120.811 120.570 -0.022 0.000 2.208 333 I HA -0.335 3.840 4.170 0.008 0.000 0.245 333 I C 2.550 178.245 176.117 -0.704 0.000 1.097 333 I CA 1.825 62.815 61.300 -0.517 0.000 1.363 333 I CB -0.249 37.718 38.000 -0.055 0.000 1.051 333 I HN 0.599 nan 8.210 nan 0.000 0.413 334 A N 0.533 123.060 122.820 -0.488 0.000 2.024 334 A HA -0.223 4.102 4.320 0.008 0.000 0.220 334 A C 2.443 179.827 177.584 -0.333 0.000 1.164 334 A CA 2.014 53.687 52.037 -0.608 0.000 0.643 334 A CB -0.777 17.595 19.000 -1.047 0.000 0.806 334 A HN 0.557 nan 8.150 nan 0.000 0.451 335 S N -1.053 114.496 115.700 -0.251 0.000 2.474 335 S HA -0.102 4.373 4.470 0.008 0.000 0.235 335 S C 1.506 176.167 174.600 0.101 0.000 0.997 335 S CA 0.990 59.170 58.200 -0.033 0.000 0.949 335 S CB -0.572 62.690 63.200 0.102 0.000 0.766 335 S HN 0.998 nan 8.310 nan 0.000 0.517 336 W N -0.189 121.176 121.300 0.109 0.000 2.520 336 W HA 0.644 5.309 4.660 0.008 0.000 0.272 336 W C 0.051 176.653 176.519 0.139 0.000 0.984 336 W CA -0.285 57.130 57.345 0.117 0.000 1.314 336 W CB -0.053 29.485 29.460 0.131 0.000 0.945 336 W HN 0.311 nan 8.180 nan 0.000 0.596 337 A N 2.737 125.467 122.820 -0.150 0.000 2.276 337 A HA 0.256 4.581 4.320 0.008 0.000 0.300 337 A C 1.000 178.648 177.584 0.106 0.000 1.235 337 A CA -0.083 51.971 52.037 0.028 0.000 0.867 337 A CB 0.547 19.418 19.000 -0.216 0.000 1.137 337 A HN 0.137 nan 8.150 nan 0.000 0.527 338 D N 1.577 122.076 120.400 0.166 0.000 2.117 338 D HA -0.057 4.588 4.640 0.008 0.000 0.197 338 D C 0.279 176.616 176.300 0.062 0.000 0.987 338 D CA 1.508 55.578 54.000 0.116 0.000 0.829 338 D CB 0.102 40.967 40.800 0.108 0.000 0.961 338 D HN 0.505 nan 8.370 nan 0.000 0.460 339 L N 0.548 121.819 121.223 0.079 0.000 2.381 339 L HA 0.402 4.747 4.340 0.008 0.000 0.268 339 L C -0.194 176.762 176.870 0.142 0.000 0.997 339 L CA -0.937 53.880 54.840 -0.038 0.000 0.818 339 L CB 2.613 44.516 42.059 -0.260 0.000 1.310 339 L HN -0.220 nan 8.230 nan 0.000 0.416 340 V N -0.549 119.372 119.914 0.012 0.000 3.155 340 V HA 0.678 4.803 4.120 0.008 0.000 0.313 340 V C -0.967 175.172 176.094 0.075 0.000 1.162 340 V CA -0.815 61.571 62.300 0.143 0.000 1.048 340 V CB 2.001 33.792 31.823 -0.054 0.000 1.092 340 V HN 0.969 nan 8.190 nan 0.000 0.447 341 N N 0.503 119.337 118.700 0.223 0.000 2.229 341 N HA 0.839 5.584 4.740 0.008 0.000 0.298 341 N C -0.868 174.692 175.510 0.084 0.000 1.114 341 N CA -0.630 52.474 53.050 0.090 0.000 0.776 341 N CB 2.634 41.215 38.487 0.158 0.000 1.501 341 N HN 1.206 nan 8.380 nan 0.000 0.474 342 A N 1.060 123.866 122.820 -0.023 0.000 2.414 342 A HA 0.417 4.742 4.320 0.008 0.000 0.306 342 A C -1.032 176.524 177.584 -0.047 0.000 1.054 342 A CA -0.716 51.329 52.037 0.012 0.000 0.724 342 A CB 0.985 19.982 19.000 -0.006 0.000 1.267 342 A HN 0.779 nan 8.150 nan 0.000 0.418 343 H N 1.130 120.252 119.070 0.087 0.000 2.629 343 H HA 0.219 4.780 4.556 0.008 0.000 0.357 343 H C 1.339 176.698 175.328 0.051 0.000 1.121 343 H CA 0.978 57.086 56.048 0.099 0.000 1.406 343 H CB 1.679 31.512 29.762 0.119 0.000 1.456 343 H HN 0.592 nan 8.280 nan 0.000 0.579 344 V N 0.798 120.815 119.914 0.173 0.000 3.650 344 V HA -0.010 4.115 4.120 0.008 0.000 0.271 344 V C 2.019 178.064 176.094 -0.082 0.000 1.281 344 V CA 0.326 62.609 62.300 -0.029 0.000 1.120 344 V CB -0.365 31.363 31.823 -0.157 0.000 0.856 344 V HN 0.458 nan 8.190 nan 0.000 0.443 345 V N 2.314 122.256 119.914 0.046 0.000 2.453 345 V HA -0.109 4.016 4.120 0.008 0.000 0.252 345 V C 0.455 176.562 176.094 0.022 0.000 1.068 345 V CA 2.940 65.278 62.300 0.063 0.000 1.070 345 V CB -1.019 30.916 31.823 0.186 0.000 0.664 345 V HN 0.630 nan 8.190 nan 0.000 0.461 346 P HA 0.247 nan 4.420 nan 0.000 0.237 346 P C 0.657 177.954 177.300 -0.006 0.000 1.178 346 P CA 1.193 64.303 63.100 0.016 0.000 0.766 346 P CB -0.452 31.265 31.700 0.029 0.000 0.876 347 G N 0.038 108.820 108.800 -0.029 0.000 2.796 347 G HA2 -0.199 3.766 3.960 0.008 0.000 0.571 347 G HA3 -0.199 3.766 3.960 0.008 0.000 0.571 347 G C 0.925 175.798 174.900 -0.044 0.000 1.370 347 G CA -0.047 45.031 45.100 -0.037 0.000 0.856 347 G HN 0.214 nan 8.290 nan 0.000 0.538 348 S N -0.623 115.053 115.700 -0.041 0.000 2.507 348 S HA 0.146 4.621 4.470 0.008 0.000 0.235 348 S C 2.557 177.090 174.600 -0.112 0.000 0.988 348 S CA 1.525 59.669 58.200 -0.092 0.000 0.944 348 S CB -0.286 62.903 63.200 -0.018 0.000 0.762 348 S HN 2.237 nan 8.310 nan 0.000 0.526 349 G N 1.523 110.293 108.800 -0.050 0.000 2.507 349 G HA2 -0.211 3.754 3.960 0.008 0.000 0.221 349 G HA3 -0.211 3.754 3.960 0.008 0.000 0.221 349 G C 1.390 176.254 174.900 -0.060 0.000 1.119 349 G CA 0.895 45.969 45.100 -0.043 0.000 0.751 349 G HN 0.501 nan 8.290 nan 0.000 0.574 350 V N 0.300 120.179 119.914 -0.058 0.000 2.343 350 V HA -0.179 3.946 4.120 0.008 0.000 0.247 350 V C 2.963 178.997 176.094 -0.100 0.000 1.051 350 V CA 2.130 64.398 62.300 -0.052 0.000 1.036 350 V CB -0.234 31.581 31.823 -0.012 0.000 0.654 350 V HN 0.231 nan 8.190 nan 0.000 0.451 351 V N 0.059 119.884 119.914 -0.149 0.000 2.307 351 V HA -0.259 3.866 4.120 0.008 0.000 0.245 351 V C 2.504 178.507 176.094 -0.152 0.000 1.045 351 V CA 2.512 64.709 62.300 -0.173 0.000 1.024 351 V CB -0.810 30.772 31.823 -0.401 0.000 0.651 351 V HN 0.541 nan 8.190 nan 0.000 0.449 352 K N 0.325 120.623 120.400 -0.171 0.000 2.057 352 K HA -0.121 4.204 4.320 0.008 0.000 0.207 352 K C 2.260 178.796 176.600 -0.106 0.000 1.049 352 K CA 1.505 57.733 56.287 -0.099 0.000 0.931 352 K CB -0.666 31.810 32.500 -0.040 0.000 0.714 352 K HN 0.560 nan 8.250 nan 0.000 0.440 353 G N 1.522 110.265 108.800 -0.095 0.000 2.421 353 G HA2 -0.218 3.747 3.960 0.008 0.000 0.216 353 G HA3 -0.218 3.747 3.960 0.008 0.000 0.216 353 G C 1.500 176.332 174.900 -0.114 0.000 1.171 353 G CA 0.526 45.575 45.100 -0.085 0.000 0.775 353 G HN 0.087 nan 8.290 nan 0.000 0.543 354 L N -0.056 121.073 121.223 -0.157 0.000 2.083 354 L HA -0.103 4.242 4.340 0.008 0.000 0.209 354 L C 2.962 179.646 176.870 -0.310 0.000 1.083 354 L CA 1.381 56.116 54.840 -0.176 0.000 0.752 354 L CB -0.416 41.483 42.059 -0.266 0.000 0.899 354 L HN 0.322 nan 8.230 nan 0.000 0.433 355 Q N 0.433 119.891 119.800 -0.571 0.000 2.124 355 Q HA -0.238 4.107 4.340 0.008 0.000 0.202 355 Q C 1.956 177.625 176.000 -0.551 0.000 0.977 355 Q CA 1.517 56.664 55.803 -1.094 0.000 0.850 355 Q CB 0.070 28.438 28.738 -0.616 0.000 0.901 355 Q HN 0.515 nan 8.270 nan 0.000 0.429 356 E N -0.714 119.319 120.200 -0.278 0.000 2.209 356 E HA -0.173 4.182 4.350 0.008 0.000 0.196 356 E C 1.866 178.379 176.600 -0.146 0.000 0.993 356 E CA 1.347 57.649 56.400 -0.164 0.000 0.819 356 E CB 0.220 29.860 29.700 -0.100 0.000 0.745 356 E HN 0.244 nan 8.360 nan 0.000 0.477 357 V N -0.278 119.551 119.914 -0.141 0.000 2.492 357 V HA -0.010 4.115 4.120 0.008 0.000 0.241 357 V C 2.193 178.201 176.094 -0.143 0.000 1.041 357 V CA 1.672 63.887 62.300 -0.142 0.000 1.057 357 V CB -0.187 31.534 31.823 -0.170 0.000 0.711 357 V HN 0.335 nan 8.190 nan 0.000 0.468 358 G N -0.505 108.250 108.800 -0.075 0.000 2.551 358 G HA2 -0.106 3.858 3.960 0.008 0.000 0.216 358 G HA3 -0.106 3.858 3.960 0.008 0.000 0.216 358 G C 1.511 176.458 174.900 0.079 0.000 1.137 358 G CA 0.517 45.683 45.100 0.110 0.000 0.798 358 G HN 0.347 nan 8.290 nan 0.000 0.536 359 L N 1.899 123.024 121.223 -0.164 0.000 1.990 359 L HA -0.029 4.316 4.340 0.008 0.000 0.213 359 L C 0.377 177.311 176.870 0.107 0.000 1.072 359 L CA 2.202 57.043 54.840 0.002 0.000 0.755 359 L CB -0.660 41.344 42.059 -0.092 0.000 0.889 359 L HN 0.142 nan 8.230 nan 0.000 0.432 360 P HA -0.123 nan 4.420 nan 0.000 0.229 360 P C 1.688 179.061 177.300 0.122 0.000 1.160 360 P CA 1.195 64.349 63.100 0.089 0.000 0.777 360 P CB 0.028 31.742 31.700 0.023 0.000 0.814 361 L N -1.367 119.924 121.223 0.114 0.000 2.599 361 L HA 0.100 4.445 4.340 0.008 0.000 0.230 361 L C 0.761 177.785 176.870 0.257 0.000 1.141 361 L CA 0.239 55.151 54.840 0.121 0.000 0.877 361 L CB -1.257 40.835 42.059 0.055 0.000 1.009 361 L HN 0.172 nan 8.230 nan 0.000 0.447 362 H N -0.463 118.687 119.070 0.134 0.000 2.862 362 H HA -0.121 4.440 4.556 0.009 0.000 0.290 362 H C 0.265 175.743 175.328 0.250 0.000 1.211 362 H CA -0.296 55.868 56.048 0.192 0.000 1.140 362 H CB -0.436 29.393 29.762 0.112 0.000 1.341 362 H HN 0.283 nan 8.280 nan 0.000 0.392 363 R N 0.367 121.065 120.500 0.330 0.000 2.546 363 R HA 0.598 4.943 4.340 0.008 0.000 0.266 363 R C 0.961 177.289 176.300 0.047 0.000 1.086 363 R CA 0.250 56.492 56.100 0.237 0.000 1.160 363 R CB 0.894 31.401 30.300 0.346 0.000 1.138 363 R HN 0.306 nan 8.270 nan 0.000 0.567 364 G N -1.241 107.381 108.800 -0.297 0.000 2.658 364 G HA2 0.504 4.469 3.960 0.008 0.000 0.292 364 G HA3 0.504 4.469 3.960 0.008 0.000 0.292 364 G C -1.426 172.947 174.900 -0.878 0.000 1.320 364 G CA -0.349 44.266 45.100 -0.809 0.000 0.933 364 G HN 0.593 nan 8.290 nan 0.000 0.476 365 C N 0.523 119.173 119.300 -1.084 0.000 2.626 365 C HA 0.811 5.276 4.460 0.008 0.000 0.310 365 C C -0.497 174.142 174.990 -0.586 0.000 1.191 365 C CA -0.713 57.826 59.018 -0.798 0.000 1.517 365 C CB 0.104 27.287 27.740 -0.929 0.000 2.102 365 C HN 0.633 nan 8.230 nan 0.000 0.479 366 L N 4.925 125.873 121.223 -0.458 0.000 2.325 366 L HA 0.601 4.946 4.340 0.008 0.000 0.278 366 L C -0.723 175.969 176.870 -0.297 0.000 1.023 366 L CA -0.683 53.903 54.840 -0.424 0.000 0.811 366 L CB 1.306 43.124 42.059 -0.401 0.000 1.249 366 L HN 0.420 nan 8.230 nan 0.000 0.431 367 L N 3.425 124.464 121.223 -0.307 0.000 2.307 367 L HA 0.418 4.762 4.340 0.008 0.000 0.282 367 L C -0.072 176.819 176.870 0.035 0.000 1.051 367 L CA -0.026 54.742 54.840 -0.121 0.000 0.804 367 L CB 1.486 43.486 42.059 -0.099 0.000 1.197 367 L HN 0.372 nan 8.230 nan 0.000 0.431 368 I N 3.530 124.120 120.570 0.034 0.000 2.278 368 I HA 0.147 4.322 4.170 0.008 0.000 0.296 368 I C 1.079 177.323 176.117 0.213 0.000 1.121 368 I CA 0.074 61.420 61.300 0.076 0.000 1.267 368 I CB 0.835 38.776 38.000 -0.098 0.000 1.447 368 I HN 0.816 nan 8.210 nan 0.000 0.509 369 A N 5.523 128.471 122.820 0.213 0.000 1.984 369 A HA 0.176 4.501 4.320 0.008 0.000 0.214 369 A C 0.724 178.409 177.584 0.169 0.000 1.173 369 A CA 0.758 52.907 52.037 0.187 0.000 0.673 369 A CB 0.168 19.184 19.000 0.028 0.000 0.830 369 A HN 0.665 nan 8.150 nan 0.000 0.453 370 E N -1.408 118.863 120.200 0.119 0.000 2.383 370 E HA 0.620 4.975 4.350 0.008 0.000 0.275 370 E C -1.380 175.257 176.600 0.061 0.000 0.918 370 E CA -0.551 55.888 56.400 0.066 0.000 0.764 370 E CB 1.905 31.626 29.700 0.035 0.000 1.252 370 E HN 0.244 nan 8.360 nan 0.000 0.449 371 M N 0.855 120.470 119.600 0.024 0.000 2.664 371 M HA 0.230 4.715 4.480 0.008 0.000 0.314 371 M C 0.695 176.993 176.300 -0.003 0.000 1.200 371 M CA -0.608 54.706 55.300 0.023 0.000 0.916 371 M CB 2.017 34.632 32.600 0.025 0.000 1.717 371 M HN 0.639 nan 8.290 nan 0.000 0.470 372 S N -0.972 114.724 115.700 -0.008 0.000 2.558 372 S HA 0.067 4.542 4.470 0.008 0.000 0.217 372 S C 0.526 175.086 174.600 -0.067 0.000 0.975 372 S CA -0.238 57.943 58.200 -0.033 0.000 0.912 372 S CB -0.452 62.727 63.200 -0.036 0.000 0.776 372 S HN 0.696 nan 8.310 nan 0.000 0.526 373 S N 1.255 116.920 115.700 -0.059 0.000 2.646 373 S HA 0.494 4.969 4.470 0.008 0.000 0.276 373 S C -0.132 174.430 174.600 -0.064 0.000 1.222 373 S CA -0.693 57.464 58.200 -0.073 0.000 1.014 373 S CB 0.757 63.922 63.200 -0.058 0.000 0.991 373 S HN 0.190 nan 8.310 nan 0.000 0.533 374 T N 1.944 116.459 114.554 -0.065 0.000 2.853 374 T HA 0.485 4.840 4.350 0.008 0.000 0.298 374 T C 1.423 176.093 174.700 -0.050 0.000 0.978 374 T CA 0.788 62.856 62.100 -0.054 0.000 1.152 374 T CB 0.091 68.929 68.868 -0.049 0.000 0.914 374 T HN 1.487 nan 8.240 nan 0.000 0.539 375 G N 2.780 111.551 108.800 -0.049 0.000 2.175 375 G HA2 -0.277 3.687 3.960 0.008 0.000 0.244 375 G HA3 -0.277 3.687 3.960 0.008 0.000 0.244 375 G C 0.455 175.314 174.900 -0.068 0.000 0.982 375 G CA 0.117 45.186 45.100 -0.052 0.000 0.641 375 G HN 1.006 nan 8.290 nan 0.000 0.527 376 S N -0.180 115.475 115.700 -0.074 0.000 2.593 376 S HA 0.253 4.728 4.470 0.008 0.000 0.300 376 S C 1.621 176.140 174.600 -0.134 0.000 1.267 376 S CA 0.433 58.572 58.200 -0.100 0.000 1.065 376 S CB 0.201 63.349 63.200 -0.086 0.000 0.807 376 S HN 0.585 nan 8.310 nan 0.000 0.499 377 L N 3.907 125.008 121.223 -0.203 0.000 2.607 377 L HA 0.274 4.619 4.340 0.008 0.000 0.228 377 L C 1.377 177.968 176.870 -0.466 0.000 1.123 377 L CA -0.026 54.660 54.840 -0.258 0.000 0.890 377 L CB -0.374 41.548 42.059 -0.228 0.000 1.103 377 L HN 0.749 nan 8.230 nan 0.000 0.468 378 A N 1.267 123.793 122.820 -0.489 0.000 3.056 378 A HA 0.450 4.774 4.320 0.008 0.000 0.274 378 A C 0.459 177.955 177.584 -0.148 0.000 1.661 378 A CA -0.046 51.643 52.037 -0.579 0.000 1.363 378 A CB -0.840 17.968 19.000 -0.319 0.000 1.139 378 A HN 0.321 nan 8.150 nan 0.000 0.598 379 T N -2.919 111.588 114.554 -0.079 0.000 2.864 379 T HA 0.759 5.114 4.350 0.008 0.000 0.299 379 T C 0.785 175.520 174.700 0.059 0.000 1.166 379 T CA 0.172 62.271 62.100 -0.002 0.000 1.007 379 T CB 1.186 70.036 68.868 -0.030 0.000 1.219 379 T HN 2.013 nan 8.240 nan 0.000 0.506 380 G N 1.711 110.535 108.800 0.040 0.000 2.629 380 G HA2 -0.352 3.613 3.960 0.008 0.000 0.313 380 G HA3 -0.352 3.613 3.960 0.008 0.000 0.313 380 G C 0.565 175.503 174.900 0.064 0.000 1.217 380 G CA 0.963 46.089 45.100 0.042 0.000 0.994 380 G HN 0.835 nan 8.290 nan 0.000 0.549 381 D N -0.673 119.769 120.400 0.069 0.000 2.218 381 D HA -0.031 4.613 4.640 0.008 0.000 0.204 381 D C 1.875 178.230 176.300 0.091 0.000 0.976 381 D CA 1.712 55.750 54.000 0.063 0.000 0.853 381 D CB -0.230 40.601 40.800 0.051 0.000 0.939 381 D HN 0.440 nan 8.370 nan 0.000 0.481 382 Y N 1.551 121.852 120.300 0.000 0.000 2.145 382 Y HA -0.226 4.322 4.550 -0.003 0.000 0.286 382 Y C 2.342 178.245 175.900 0.005 0.000 1.145 382 Y CA 1.761 59.865 58.100 0.007 0.000 1.148 382 Y CB -0.466 37.999 38.460 0.009 0.000 0.981 382 Y HN -0.103 nan 8.280 nan 0.000 0.507 383 T N 0.645 115.354 114.554 0.258 0.000 2.746 383 T HA -0.176 4.179 4.350 0.008 0.000 0.267 383 T C 1.904 176.610 174.700 0.009 0.000 1.039 383 T CA 1.744 63.921 62.100 0.127 0.000 1.142 383 T CB -0.225 68.683 68.868 0.067 0.000 0.866 383 T HN 0.326 nan 8.240 nan 0.000 0.444 384 R N 0.865 121.370 120.500 0.008 0.000 2.096 384 R HA 0.064 4.409 4.340 0.008 0.000 0.235 384 R C 2.820 179.106 176.300 -0.023 0.000 1.127 384 R CA 1.162 57.252 56.100 -0.016 0.000 0.968 384 R CB -0.423 29.876 30.300 -0.002 0.000 0.861 384 R HN 0.367 nan 8.270 nan 0.000 0.440 385 A N 1.274 124.068 122.820 -0.042 0.000 1.933 385 A HA -0.101 4.224 4.320 0.008 0.000 0.218 385 A C 2.366 179.913 177.584 -0.063 0.000 1.175 385 A CA 1.610 53.605 52.037 -0.070 0.000 0.628 385 A CB -0.557 18.356 19.000 -0.144 0.000 0.814 385 A HN 0.386 nan 8.150 nan 0.000 0.444 386 A N -0.514 122.263 122.820 -0.072 0.000 1.902 386 A HA -0.014 4.311 4.320 0.008 0.000 0.217 386 A C 2.230 179.880 177.584 0.109 0.000 1.181 386 A CA 1.842 53.883 52.037 0.007 0.000 0.623 386 A CB -0.913 18.122 19.000 0.058 0.000 0.818 386 A HN 0.389 nan 8.150 nan 0.000 0.443 387 V N -0.039 119.892 119.914 0.029 0.000 2.307 387 V HA -0.253 3.872 4.120 0.008 0.000 0.245 387 V C 2.626 178.772 176.094 0.086 0.000 1.045 387 V CA 2.270 64.587 62.300 0.028 0.000 1.024 387 V CB -0.839 30.901 31.823 -0.138 0.000 0.651 387 V HN 0.685 nan 8.190 nan 0.000 0.449 388 R N -0.280 120.253 120.500 0.055 0.000 2.096 388 R HA -0.199 4.145 4.340 0.008 0.000 0.240 388 R C 2.347 178.706 176.300 0.098 0.000 1.139 388 R CA 2.122 58.263 56.100 0.069 0.000 0.952 388 R CB -0.289 30.035 30.300 0.040 0.000 0.854 388 R HN 0.411 nan 8.270 nan 0.000 0.436 389 M N -0.193 119.462 119.600 0.092 0.000 2.117 389 M HA -0.137 4.348 4.480 0.008 0.000 0.262 389 M C 2.452 178.872 176.300 0.200 0.000 1.065 389 M CA 1.763 57.154 55.300 0.151 0.000 1.114 389 M CB -0.252 32.381 32.600 0.054 0.000 1.361 389 M HN 0.368 nan 8.290 nan 0.000 0.408 390 A N 0.498 123.362 122.820 0.072 0.000 1.877 390 A HA -0.197 4.128 4.320 0.008 0.000 0.216 390 A C 1.889 179.568 177.584 0.159 0.000 1.186 390 A CA 1.879 53.877 52.037 -0.064 0.000 0.620 390 A CB -0.768 17.918 19.000 -0.523 0.000 0.822 390 A HN 0.539 nan 8.150 nan 0.000 0.443 391 E N -0.178 120.154 120.200 0.219 0.000 2.085 391 E HA -0.225 4.130 4.350 0.008 0.000 0.194 391 E C 1.807 178.508 176.600 0.168 0.000 0.994 391 E CA 1.508 58.096 56.400 0.313 0.000 0.801 391 E CB -0.228 29.614 29.700 0.236 0.000 0.743 391 E HN 0.750 nan 8.360 nan 0.000 0.453 392 E N -0.344 119.912 120.200 0.093 0.000 2.482 392 E HA -0.081 4.274 4.350 0.008 0.000 0.196 392 E C 0.180 176.562 176.600 -0.362 0.000 1.047 392 E CA 0.518 56.858 56.400 -0.101 0.000 0.869 392 E CB 0.121 29.750 29.700 -0.117 0.000 0.836 392 E HN 0.373 nan 8.360 nan 0.000 0.520 393 H N -1.281 117.841 119.070 0.086 0.000 2.676 393 H HA 0.106 4.666 4.556 0.007 0.000 0.238 393 H C 0.959 176.361 175.328 0.122 0.000 1.276 393 H CA -0.086 56.017 56.048 0.092 0.000 0.983 393 H CB 0.597 30.407 29.762 0.080 0.000 2.000 393 H HN 0.032 nan 8.280 nan 0.000 0.584 394 S N -0.490 115.316 115.700 0.178 0.000 2.515 394 S HA -0.091 4.384 4.470 0.008 0.000 0.231 394 S C 1.653 176.347 174.600 0.156 0.000 0.987 394 S CA 0.513 58.818 58.200 0.174 0.000 0.936 394 S CB 0.227 63.489 63.200 0.102 0.000 0.766 394 S HN 0.304 nan 8.310 nan 0.000 0.528 395 E N 0.053 120.353 120.200 0.167 0.000 2.338 395 E HA 0.059 4.414 4.350 0.008 0.000 0.197 395 E C 0.915 177.740 176.600 0.375 0.000 1.007 395 E CA 0.608 57.126 56.400 0.197 0.000 0.849 395 E CB -0.111 29.667 29.700 0.129 0.000 0.774 395 E HN 0.739 nan 8.360 nan 0.000 0.506 396 F N -0.757 119.265 119.950 0.119 0.000 2.671 396 F HA 0.125 4.656 4.527 0.008 0.000 0.303 396 F C 0.316 176.043 175.800 -0.121 0.000 0.935 396 F CA -0.104 57.905 58.000 0.014 0.000 1.136 396 F CB 0.640 39.650 39.000 0.017 0.000 0.929 396 F HN -0.388 nan 8.300 nan 0.000 0.659 397 V N 3.599 123.450 119.914 -0.106 0.000 2.455 397 V HA 0.148 4.273 4.120 0.008 0.000 0.273 397 V C 1.129 177.117 176.094 -0.178 0.000 1.045 397 V CA 0.422 62.562 62.300 -0.268 0.000 0.976 397 V CB 0.797 32.515 31.823 -0.175 0.000 0.993 397 V HN 0.229 nan 8.190 nan 0.000 0.475 398 V N 2.103 121.816 119.914 -0.333 0.000 3.578 398 V HA 0.813 4.937 4.120 0.008 0.000 0.290 398 V C 0.673 176.671 176.094 -0.160 0.000 1.376 398 V CA 0.836 63.015 62.300 -0.201 0.000 1.083 398 V CB -0.159 31.462 31.823 -0.336 0.000 0.911 398 V HN 1.041 nan 8.190 nan 0.000 0.433 399 G N -0.115 108.402 108.800 -0.472 0.000 2.336 399 G HA2 0.456 4.421 3.960 0.008 0.000 0.286 399 G HA3 0.456 4.421 3.960 0.008 0.000 0.286 399 G C -1.840 172.363 174.900 -1.162 0.000 1.269 399 G CA -0.569 44.088 45.100 -0.739 0.000 0.873 399 G HN 0.156 nan 8.290 nan 0.000 0.494 400 F N -0.276 119.486 119.950 -0.313 0.000 2.588 400 F HA 0.671 5.205 4.527 0.011 0.000 0.310 400 F C 0.048 175.778 175.800 -0.117 0.000 1.082 400 F CA -1.060 56.811 58.000 -0.214 0.000 0.929 400 F CB 2.099 40.995 39.000 -0.175 0.000 1.254 400 F HN 0.189 nan 8.300 nan 0.000 0.455 401 I N 2.677 123.319 120.570 0.120 0.000 2.325 401 I HA 0.461 4.636 4.170 0.008 0.000 0.291 401 I C -0.046 176.165 176.117 0.158 0.000 1.019 401 I CA 0.023 61.396 61.300 0.121 0.000 1.302 401 I CB 0.509 38.563 38.000 0.089 0.000 1.401 401 I HN 0.730 nan 8.210 nan 0.000 0.485 402 S N 3.111 118.902 115.700 0.152 0.000 2.611 402 S HA 0.552 5.026 4.470 0.008 0.000 0.268 402 S C 0.305 174.962 174.600 0.095 0.000 1.156 402 S CA -0.296 57.977 58.200 0.121 0.000 0.817 402 S CB 1.419 64.699 63.200 0.133 0.000 1.122 402 S HN 0.631 nan 8.310 nan 0.000 0.466 403 G N 0.209 109.043 108.800 0.057 0.000 2.838 403 G HA2 0.448 4.413 3.960 0.008 0.000 0.210 403 G HA3 0.448 4.413 3.960 0.008 0.000 0.210 403 G C 0.394 175.312 174.900 0.030 0.000 1.153 403 G CA 0.562 45.689 45.100 0.045 0.000 0.778 403 G HN 1.582 nan 8.290 nan 0.000 0.539 404 S N -1.460 114.244 115.700 0.006 0.000 2.656 404 S HA 0.531 5.006 4.470 0.008 0.000 0.273 404 S C -0.680 173.827 174.600 -0.156 0.000 1.168 404 S CA -0.952 57.217 58.200 -0.051 0.000 0.817 404 S CB 1.772 64.939 63.200 -0.054 0.000 1.146 404 S HN 0.200 nan 8.310 nan 0.000 0.475 405 R N 0.525 120.845 120.500 -0.300 0.000 2.484 405 R HA 0.319 4.663 4.340 0.008 0.000 0.293 405 R C 0.897 176.990 176.300 -0.344 0.000 1.023 405 R CA 0.506 56.214 56.100 -0.654 0.000 1.037 405 R CB 0.231 30.274 30.300 -0.428 0.000 0.951 405 R HN 0.774 nan 8.270 nan 0.000 0.418 406 V N 0.070 119.836 119.914 -0.247 0.000 3.612 406 V HA 0.238 4.363 4.120 0.008 0.000 0.268 406 V C 0.358 176.373 176.094 -0.132 0.000 1.365 406 V CA 0.210 62.398 62.300 -0.187 0.000 1.044 406 V CB 0.897 32.512 31.823 -0.347 0.000 0.820 406 V HN 0.504 nan 8.190 nan 0.000 0.444 407 S N 0.227 115.984 115.700 0.095 0.000 2.503 407 S HA 0.616 5.091 4.470 0.008 0.000 0.301 407 S C 0.520 175.270 174.600 0.250 0.000 1.087 407 S CA -0.665 57.648 58.200 0.187 0.000 1.042 407 S CB 1.728 65.162 63.200 0.389 0.000 1.043 407 S HN 0.190 nan 8.310 nan 0.000 0.489 408 M N 2.588 122.297 119.600 0.182 0.000 2.558 408 M HA 0.169 4.654 4.480 0.008 0.000 0.255 408 M C 0.211 176.617 176.300 0.177 0.000 1.113 408 M CA 0.702 56.090 55.300 0.146 0.000 1.097 408 M CB -1.155 31.498 32.600 0.089 0.000 1.426 408 M HN 0.514 nan 8.290 nan 0.000 0.488 409 K N 2.303 122.854 120.400 0.251 0.000 2.349 409 K HA 0.115 4.440 4.320 0.008 0.000 0.289 409 K C -1.570 175.122 176.600 0.153 0.000 1.064 409 K CA -1.222 55.164 56.287 0.164 0.000 0.947 409 K CB 0.857 33.433 32.500 0.126 0.000 1.007 409 K HN -0.038 nan 8.250 nan 0.000 0.478 410 P HA -0.155 nan 4.420 nan 0.000 0.237 410 P C 0.435 177.766 177.300 0.051 0.000 1.178 410 P CA 0.875 64.037 63.100 0.104 0.000 0.766 410 P CB 0.315 32.059 31.700 0.074 0.000 0.876 411 E N -0.513 119.636 120.200 -0.085 0.000 2.358 411 E HA -0.062 4.293 4.350 0.008 0.000 0.195 411 E C 0.010 176.504 176.600 -0.177 0.000 1.010 411 E CA 0.234 56.532 56.400 -0.170 0.000 0.856 411 E CB -0.532 28.993 29.700 -0.292 0.000 0.795 411 E HN 0.177 nan 8.360 nan 0.000 0.504 412 F N 1.399 121.360 119.950 0.018 0.000 2.396 412 F HA 0.347 4.880 4.527 0.011 0.000 0.343 412 F C 0.664 176.405 175.800 -0.098 0.000 1.104 412 F CA -0.996 56.956 58.000 -0.081 0.000 1.161 412 F CB 0.834 39.820 39.000 -0.023 0.000 1.146 412 F HN -0.196 nan 8.300 nan 0.000 0.522 413 L N 3.766 125.007 121.223 0.029 0.000 2.350 413 L HA 0.360 4.705 4.340 0.008 0.000 0.275 413 L C -0.682 176.104 176.870 -0.140 0.000 1.099 413 L CA -0.527 54.300 54.840 -0.021 0.000 0.808 413 L CB 0.639 42.649 42.059 -0.081 0.000 1.149 413 L HN 0.533 nan 8.230 nan 0.000 0.442 414 H N 3.197 122.361 119.070 0.158 0.000 2.551 414 H HA 0.525 5.085 4.556 0.007 0.000 0.321 414 H C -1.015 174.366 175.328 0.088 0.000 1.028 414 H CA -0.481 55.662 56.048 0.158 0.000 1.215 414 H CB 1.172 31.031 29.762 0.161 0.000 1.414 414 H HN 0.259 nan 8.280 nan 0.000 0.480 415 L N 3.154 124.463 121.223 0.143 0.000 2.322 415 L HA 0.440 4.785 4.340 0.008 0.000 0.281 415 L C -0.001 176.946 176.870 0.129 0.000 1.014 415 L CA -0.218 54.681 54.840 0.098 0.000 0.815 415 L CB 1.879 43.955 42.059 0.028 0.000 1.247 415 L HN 0.620 nan 8.230 nan 0.000 0.421 416 T N 4.423 119.050 114.554 0.122 0.000 2.833 416 T HA 0.502 4.856 4.350 0.008 0.000 0.297 416 T C -2.578 172.184 174.700 0.105 0.000 1.015 416 T CA -1.082 61.086 62.100 0.114 0.000 0.963 416 T CB 1.715 70.649 68.868 0.111 0.000 0.955 416 T HN 0.289 nan 8.240 nan 0.000 0.449 417 P HA 0.481 nan 4.420 nan 0.000 0.284 417 P C 0.521 177.882 177.300 0.101 0.000 1.292 417 P CA -0.151 63.002 63.100 0.088 0.000 0.800 417 P CB 0.533 32.273 31.700 0.066 0.000 1.188 418 G N -1.826 107.054 108.800 0.134 0.000 2.289 418 G HA2 -0.093 3.872 3.960 0.008 0.000 0.280 418 G HA3 -0.093 3.872 3.960 0.008 0.000 0.280 418 G C -0.507 174.603 174.900 0.351 0.000 1.089 418 G CA -0.192 45.009 45.100 0.169 0.000 0.939 418 G HN 0.477 nan 8.290 nan 0.000 0.499 419 V N 0.494 120.619 119.914 0.351 0.000 2.487 419 V HA 0.746 4.871 4.120 0.008 0.000 0.298 419 V C 0.178 176.345 176.094 0.121 0.000 1.028 419 V CA -0.485 61.960 62.300 0.241 0.000 0.860 419 V CB 1.833 33.752 31.823 0.159 0.000 0.991 419 V HN 0.532 nan 8.190 nan 0.000 0.427 420 Q N 2.566 122.428 119.800 0.104 0.000 2.418 420 Q HA 0.482 4.827 4.340 0.008 0.000 0.282 420 Q C 0.332 176.413 176.000 0.134 0.000 1.044 420 Q CA -0.844 54.994 55.803 0.058 0.000 0.813 420 Q CB 2.977 31.474 28.738 -0.402 0.000 1.428 420 Q HN 0.548 nan 8.270 nan 0.000 0.402 421 L N 0.223 121.502 121.223 0.093 0.000 2.083 421 L HA -0.094 4.251 4.340 0.008 0.000 0.209 421 L C 0.561 177.416 176.870 -0.025 0.000 1.083 421 L CA 1.249 56.046 54.840 -0.072 0.000 0.752 421 L CB -0.037 41.877 42.059 -0.242 0.000 0.899 421 L HN 0.465 nan 8.230 nan 0.000 0.433 422 E N 0.473 120.663 120.200 -0.017 0.000 2.277 422 E HA 0.398 4.753 4.350 0.008 0.000 0.274 422 E C -0.201 176.418 176.600 0.033 0.000 1.022 422 E CA -0.279 56.120 56.400 -0.002 0.000 0.853 422 E CB 1.451 31.145 29.700 -0.010 0.000 1.086 422 E HN 0.087 nan 8.360 nan 0.000 0.397 423 A N 1.437 124.288 122.820 0.051 0.000 2.466 423 A HA 0.539 4.864 4.320 0.008 0.000 0.238 423 A C 0.739 178.390 177.584 0.113 0.000 1.074 423 A CA 0.937 53.026 52.037 0.085 0.000 0.774 423 A CB 0.144 19.180 19.000 0.060 0.000 1.015 423 A HN 0.708 nan 8.150 nan 0.000 0.498 424 G N -0.657 108.243 108.800 0.168 0.000 2.332 424 G HA2 0.599 4.563 3.960 0.008 0.000 0.265 424 G HA3 0.599 4.563 3.960 0.008 0.000 0.265 424 G C -0.181 174.875 174.900 0.261 0.000 1.329 424 G CA 0.138 45.349 45.100 0.185 0.000 0.949 424 G HN 2.338 nan 8.290 nan 0.000 0.476 425 G N -0.964 107.987 108.800 0.252 0.000 2.490 425 G HA2 0.729 4.694 3.960 0.008 0.000 0.308 425 G HA3 0.729 4.694 3.960 0.008 0.000 0.308 425 G C -1.517 173.455 174.900 0.121 0.000 1.286 425 G CA 0.999 46.122 45.100 0.039 0.000 0.825 425 G HN 1.476 nan 8.290 nan 0.000 0.479 426 D N -1.896 118.501 120.400 -0.005 0.000 2.650 426 D HA 0.341 4.986 4.640 0.008 0.000 0.255 426 D C 0.105 176.410 176.300 0.008 0.000 1.135 426 D CA -0.819 53.208 54.000 0.045 0.000 1.099 426 D CB 0.609 41.443 40.800 0.057 0.000 1.273 426 D HN 0.128 nan 8.370 nan 0.000 0.628 427 N N -1.012 117.696 118.700 0.013 0.000 2.322 427 N HA 0.148 4.893 4.740 0.008 0.000 0.194 427 N C -0.014 175.491 175.510 -0.008 0.000 1.126 427 N CA 0.209 53.261 53.050 0.003 0.000 0.845 427 N CB 0.426 38.918 38.487 0.009 0.000 0.976 427 N HN 0.366 nan 8.380 nan 0.000 0.475 428 L N -0.769 120.445 121.223 -0.016 0.000 3.291 428 L HA 0.318 4.663 4.340 0.008 0.000 0.307 428 L C 0.870 177.717 176.870 -0.038 0.000 1.303 428 L CA -0.309 54.518 54.840 -0.022 0.000 0.949 428 L CB 0.557 42.608 42.059 -0.014 0.000 1.375 428 L HN 0.076 nan 8.230 nan 0.000 0.596 429 G N 0.035 108.805 108.800 -0.049 0.000 2.176 429 G HA2 -0.332 3.632 3.960 0.008 0.000 0.253 429 G HA3 -0.332 3.632 3.960 0.008 0.000 0.253 429 G C 0.210 175.046 174.900 -0.106 0.000 0.979 429 G CA 0.209 45.270 45.100 -0.065 0.000 0.641 429 G HN 0.413 nan 8.290 nan 0.000 0.530 430 Q N 0.921 120.632 119.800 -0.149 0.000 2.314 430 Q HA 0.615 4.960 4.340 0.008 0.000 0.258 430 Q C 0.227 176.000 176.000 -0.379 0.000 0.954 430 Q CA 0.365 56.000 55.803 -0.279 0.000 0.890 430 Q CB 0.401 28.924 28.738 -0.358 0.000 1.210 430 Q HN 0.575 nan 8.270 nan 0.000 0.410 431 Q N 2.672 122.233 119.800 -0.398 0.000 2.353 431 Q HA 0.423 4.768 4.340 0.008 0.000 0.268 431 Q C -1.335 174.432 176.000 -0.387 0.000 1.045 431 Q CA -0.760 54.853 55.803 -0.318 0.000 0.811 431 Q CB 1.709 30.366 28.738 -0.135 0.000 1.305 431 Q HN 0.577 nan 8.270 nan 0.000 0.447 432 Y N 0.707 121.022 120.300 0.025 0.000 2.409 432 Y HA 0.436 4.992 4.550 0.010 0.000 0.339 432 Y C 0.170 176.093 175.900 0.038 0.000 1.033 432 Y CA -0.766 57.355 58.100 0.036 0.000 1.094 432 Y CB 1.554 40.041 38.460 0.044 0.000 1.210 432 Y HN 0.522 nan 8.280 nan 0.000 0.456 433 N N -0.043 118.800 118.700 0.238 0.000 2.312 433 N HA 0.379 5.124 4.740 0.008 0.000 0.296 433 N C -1.078 174.524 175.510 0.152 0.000 1.193 433 N CA -0.608 52.534 53.050 0.152 0.000 0.773 433 N CB 2.218 40.767 38.487 0.104 0.000 1.435 433 N HN 0.626 nan 8.380 nan 0.000 0.484 434 S N 0.001 115.767 115.700 0.110 0.000 2.617 434 S HA 0.346 4.821 4.470 0.008 0.000 0.269 434 S C -1.843 172.822 174.600 0.108 0.000 1.292 434 S CA -0.882 57.378 58.200 0.100 0.000 1.010 434 S CB 1.788 65.022 63.200 0.058 0.000 0.944 434 S HN 0.265 nan 8.310 nan 0.000 0.536 435 P HA -0.169 nan 4.420 nan 0.000 0.216 435 P C 1.657 179.014 177.300 0.095 0.000 1.153 435 P CA 1.348 64.525 63.100 0.130 0.000 0.858 435 P CB 0.009 31.794 31.700 0.142 0.000 0.789 436 Q N -0.363 119.477 119.800 0.066 0.000 2.084 436 Q HA -0.247 4.097 4.340 0.008 0.000 0.202 436 Q C 2.216 178.244 176.000 0.045 0.000 0.978 436 Q CA 1.608 57.440 55.803 0.050 0.000 0.844 436 Q CB -0.287 28.469 28.738 0.030 0.000 0.898 436 Q HN 0.066 nan 8.270 nan 0.000 0.426 437 E N -0.194 120.035 120.200 0.048 0.000 2.031 437 E HA -0.177 4.178 4.350 0.008 0.000 0.193 437 E C 1.880 178.508 176.600 0.047 0.000 0.994 437 E CA 1.992 58.417 56.400 0.042 0.000 0.800 437 E CB -0.241 29.486 29.700 0.046 0.000 0.752 437 E HN 0.356 nan 8.360 nan 0.000 0.447 438 V N -1.026 118.928 119.914 0.066 0.000 2.407 438 V HA -0.085 4.040 4.120 0.008 0.000 0.245 438 V C 2.202 178.339 176.094 0.071 0.000 1.041 438 V CA 1.286 63.627 62.300 0.069 0.000 1.040 438 V CB -0.469 31.407 31.823 0.089 0.000 0.671 438 V HN 0.186 nan 8.190 nan 0.000 0.455 439 I N 1.786 122.409 120.570 0.089 0.000 2.277 439 I HA 0.103 4.278 4.170 0.008 0.000 0.243 439 I C 2.603 178.761 176.117 0.067 0.000 1.094 439 I CA 1.638 63.000 61.300 0.103 0.000 1.393 439 I CB -1.936 36.151 38.000 0.144 0.000 1.078 439 I HN 0.424 nan 8.210 nan 0.000 0.417 440 G N 1.028 109.856 108.800 0.046 0.000 2.662 440 G HA2 -0.240 3.725 3.960 0.008 0.000 0.215 440 G HA3 -0.240 3.725 3.960 0.008 0.000 0.215 440 G C 1.677 176.581 174.900 0.005 0.000 1.310 440 G CA 0.890 45.999 45.100 0.015 0.000 0.849 440 G HN 0.186 nan 8.290 nan 0.000 0.568 441 K N 0.499 120.903 120.400 0.007 0.000 2.044 441 K HA -0.065 4.260 4.320 0.008 0.000 0.210 441 K C 2.468 179.064 176.600 -0.006 0.000 1.049 441 K CA 1.442 57.728 56.287 -0.001 0.000 0.927 441 K CB -0.216 32.286 32.500 0.004 0.000 0.713 441 K HN 0.274 nan 8.250 nan 0.000 0.443 442 R N -1.649 118.852 120.500 0.001 0.000 2.300 442 R HA 0.181 4.526 4.340 0.008 0.000 0.199 442 R C 0.819 177.098 176.300 -0.036 0.000 0.920 442 R CA 0.569 56.660 56.100 -0.014 0.000 1.046 442 R CB 0.398 30.697 30.300 -0.002 0.000 0.984 442 R HN 0.461 nan 8.270 nan 0.000 0.493 443 G N 1.295 110.085 108.800 -0.017 0.000 2.143 443 G HA2 -0.305 3.660 3.960 0.008 0.000 0.248 443 G HA3 -0.305 3.660 3.960 0.008 0.000 0.248 443 G C 0.149 175.034 174.900 -0.025 0.000 0.991 443 G CA 0.533 45.617 45.100 -0.027 0.000 0.689 443 G HN 0.355 nan 8.290 nan 0.000 0.522 444 S N -0.977 114.736 115.700 0.022 0.000 2.624 444 S HA 0.490 4.965 4.470 0.008 0.000 0.263 444 S C 1.219 175.930 174.600 0.185 0.000 1.287 444 S CA 0.340 58.597 58.200 0.096 0.000 0.990 444 S CB 0.685 63.952 63.200 0.111 0.000 0.950 444 S HN 0.217 nan 8.310 nan 0.000 0.561 445 D N 0.567 121.114 120.400 0.244 0.000 2.394 445 D HA 0.305 4.950 4.640 0.008 0.000 0.226 445 D C 0.009 176.407 176.300 0.163 0.000 0.990 445 D CA 0.800 54.967 54.000 0.278 0.000 0.902 445 D CB 0.291 41.255 40.800 0.274 0.000 1.038 445 D HN 0.401 nan 8.370 nan 0.000 0.499 446 I N 1.716 122.351 120.570 0.109 0.000 2.619 446 I HA 0.273 4.447 4.170 0.008 0.000 0.292 446 I C -0.506 175.667 176.117 0.093 0.000 1.100 446 I CA -1.035 60.299 61.300 0.057 0.000 1.043 446 I CB 2.847 40.842 38.000 -0.009 0.000 1.239 446 I HN -0.180 nan 8.210 nan 0.000 0.420 447 I N 4.025 124.654 120.570 0.099 0.000 2.385 447 I HA 0.570 4.745 4.170 0.008 0.000 0.294 447 I C -0.787 175.369 176.117 0.066 0.000 0.988 447 I CA -0.461 60.900 61.300 0.101 0.000 1.265 447 I CB 1.362 39.441 38.000 0.133 0.000 1.388 447 I HN 0.382 nan 8.210 nan 0.000 0.480 448 I N 6.562 127.170 120.570 0.063 0.000 2.312 448 I HA 0.398 4.573 4.170 0.008 0.000 0.290 448 I C -0.622 175.486 176.117 -0.015 0.000 1.008 448 I CA -0.705 60.617 61.300 0.037 0.000 1.226 448 I CB 1.672 39.717 38.000 0.076 0.000 1.371 448 I HN 0.384 nan 8.210 nan 0.000 0.468 449 V N 5.844 125.699 119.914 -0.099 0.000 2.483 449 V HA 0.557 4.682 4.120 0.008 0.000 0.297 449 V C 0.563 176.544 176.094 -0.187 0.000 1.027 449 V CA -0.319 61.849 62.300 -0.219 0.000 0.855 449 V CB 1.312 32.820 31.823 -0.525 0.000 0.995 449 V HN 0.929 nan 8.190 nan 0.000 0.424 450 G N 3.275 111.997 108.800 -0.129 0.000 2.529 450 G HA2 0.110 4.075 3.960 0.008 0.000 0.220 450 G HA3 0.110 4.075 3.960 0.008 0.000 0.220 450 G C 1.094 175.928 174.900 -0.110 0.000 1.976 450 G CA -0.150 44.898 45.100 -0.088 0.000 0.789 450 G HN 0.542 nan 8.290 nan 0.000 0.695 451 R N 0.319 120.782 120.500 -0.062 0.000 2.117 451 R HA -0.065 4.280 4.340 0.008 0.000 0.243 451 R C 2.654 178.885 176.300 -0.115 0.000 1.143 451 R CA 1.188 57.251 56.100 -0.063 0.000 0.968 451 R CB -0.574 29.723 30.300 -0.005 0.000 0.863 451 R HN 0.403 nan 8.270 nan 0.000 0.444 452 G N 0.629 109.305 108.800 -0.206 0.000 2.475 452 G HA2 -0.239 3.726 3.960 0.008 0.000 0.220 452 G HA3 -0.239 3.726 3.960 0.008 0.000 0.220 452 G C 1.336 176.187 174.900 -0.082 0.000 1.125 452 G CA 0.877 45.883 45.100 -0.157 0.000 0.755 452 G HN 0.238 nan 8.290 nan 0.000 0.565 453 I N 0.589 121.042 120.570 -0.194 0.000 2.685 453 I HA 0.113 4.288 4.170 0.008 0.000 0.251 453 I C 2.592 178.674 176.117 -0.057 0.000 1.102 453 I CA 0.352 61.594 61.300 -0.097 0.000 1.442 453 I CB -0.123 37.783 38.000 -0.157 0.000 1.194 453 I HN 0.222 nan 8.210 nan 0.000 0.448 454 I N -0.504 120.022 120.570 -0.074 0.000 2.493 454 I HA -0.164 4.010 4.170 0.008 0.000 0.254 454 I C 2.493 178.592 176.117 -0.031 0.000 1.160 454 I CA 1.676 62.947 61.300 -0.049 0.000 1.445 454 I CB -0.539 37.431 38.000 -0.049 0.000 1.086 454 I HN 0.203 nan 8.210 nan 0.000 0.433 455 S N 1.702 117.386 115.700 -0.028 0.000 2.489 455 S HA 0.268 4.743 4.470 0.008 0.000 0.228 455 S C 1.329 175.924 174.600 -0.008 0.000 0.995 455 S CA 0.053 58.244 58.200 -0.016 0.000 0.934 455 S CB -0.575 62.616 63.200 -0.015 0.000 0.771 455 S HN 0.574 nan 8.310 nan 0.000 0.522 456 A N 1.159 123.978 122.820 -0.003 0.000 2.425 456 A HA 0.733 5.058 4.320 0.008 0.000 0.242 456 A C 1.645 179.229 177.584 0.000 0.000 1.077 456 A CA 0.130 52.171 52.037 0.006 0.000 0.781 456 A CB -0.260 18.754 19.000 0.023 0.000 1.020 456 A HN 0.701 nan 8.150 nan 0.000 0.494 457 A N 0.934 123.754 122.820 0.001 0.000 1.865 457 A HA -0.056 4.269 4.320 0.008 0.000 0.217 457 A C 1.042 178.625 177.584 -0.003 0.000 1.191 457 A CA 1.991 54.028 52.037 -0.002 0.000 0.623 457 A CB -0.310 18.689 19.000 -0.001 0.000 0.826 457 A HN 0.807 nan 8.150 nan 0.000 0.444 458 D N -1.601 118.799 120.400 0.000 0.000 2.454 458 D HA 0.446 5.091 4.640 0.008 0.000 0.225 458 D C 0.820 177.121 176.300 0.002 0.000 1.081 458 D CA -0.439 53.561 54.000 -0.001 0.000 0.864 458 D CB 0.791 41.590 40.800 -0.000 0.000 1.040 458 D HN 0.030 nan 8.370 nan 0.000 0.517 459 R N 2.127 122.623 120.500 -0.006 0.000 2.148 459 R HA -0.006 4.339 4.340 0.008 0.000 0.227 459 R C 1.716 178.011 176.300 -0.008 0.000 1.103 459 R CA 0.442 56.537 56.100 -0.009 0.000 0.983 459 R CB -0.239 30.046 30.300 -0.026 0.000 0.874 459 R HN 0.392 nan 8.270 nan 0.000 0.451 460 L N 1.067 122.282 121.223 -0.013 0.000 2.005 460 L HA -0.101 4.244 4.340 0.008 0.000 0.207 460 L C 2.058 178.928 176.870 0.001 0.000 1.072 460 L CA 1.912 56.742 54.840 -0.016 0.000 0.744 460 L CB -0.712 41.333 42.059 -0.023 0.000 0.895 460 L HN 0.258 nan 8.230 nan 0.000 0.433 461 E N -0.526 119.677 120.200 0.005 0.000 2.085 461 E HA -0.268 4.087 4.350 0.008 0.000 0.194 461 E C 2.007 178.626 176.600 0.031 0.000 0.994 461 E CA 1.351 57.758 56.400 0.011 0.000 0.801 461 E CB -0.130 29.573 29.700 0.006 0.000 0.743 461 E HN 0.600 nan 8.360 nan 0.000 0.453 462 A N 1.325 124.176 122.820 0.052 0.000 1.877 462 A HA -0.098 4.227 4.320 0.008 0.000 0.216 462 A C 2.448 180.156 177.584 0.205 0.000 1.186 462 A CA 1.947 54.058 52.037 0.123 0.000 0.620 462 A CB -0.872 18.206 19.000 0.130 0.000 0.822 462 A HN 0.429 nan 8.150 nan 0.000 0.443 463 A N -0.461 122.430 122.820 0.117 0.000 1.908 463 A HA -0.201 4.124 4.320 0.008 0.000 0.218 463 A C 1.956 179.603 177.584 0.105 0.000 1.181 463 A CA 1.830 53.928 52.037 0.101 0.000 0.627 463 A CB -0.492 18.512 19.000 0.006 0.000 0.818 463 A HN 0.485 nan 8.150 nan 0.000 0.445 464 E N -0.634 119.600 120.200 0.057 0.000 2.110 464 E HA -0.174 4.181 4.350 0.008 0.000 0.193 464 E C 2.094 178.719 176.600 0.042 0.000 0.988 464 E CA 1.177 57.599 56.400 0.037 0.000 0.804 464 E CB -0.368 29.340 29.700 0.012 0.000 0.745 464 E HN 0.543 nan 8.360 nan 0.000 0.458 465 M N -0.488 119.127 119.600 0.025 0.000 2.117 465 M HA -0.149 4.336 4.480 0.008 0.000 0.262 465 M C 2.151 178.401 176.300 -0.083 0.000 1.065 465 M CA 1.328 56.596 55.300 -0.054 0.000 1.114 465 M CB -1.141 31.379 32.600 -0.133 0.000 1.361 465 M HN 0.137 nan 8.290 nan 0.000 0.408 466 Y N -0.053 120.258 120.300 0.019 0.000 2.220 466 Y HA -0.115 4.440 4.550 0.008 0.000 0.291 466 Y C 2.751 178.689 175.900 0.063 0.000 1.129 466 Y CA 1.561 59.680 58.100 0.032 0.000 1.161 466 Y CB -0.509 37.959 38.460 0.013 0.000 0.997 466 Y HN 0.215 nan 8.280 nan 0.000 0.522 467 R N 0.898 121.513 120.500 0.192 0.000 2.073 467 R HA -0.189 4.155 4.340 0.008 0.000 0.234 467 R C 1.974 178.391 176.300 0.195 0.000 1.134 467 R CA 1.869 58.066 56.100 0.160 0.000 0.952 467 R CB -0.126 30.221 30.300 0.078 0.000 0.850 467 R HN 0.256 nan 8.270 nan 0.000 0.433 468 K N -0.072 120.411 120.400 0.139 0.000 2.057 468 K HA -0.088 4.237 4.320 0.008 0.000 0.207 468 K C 2.147 178.853 176.600 0.177 0.000 1.049 468 K CA 1.330 57.714 56.287 0.161 0.000 0.931 468 K CB -0.164 32.389 32.500 0.089 0.000 0.714 468 K HN 0.236 nan 8.250 nan 0.000 0.440 469 A N 1.658 124.544 122.820 0.110 0.000 1.865 469 A HA -0.178 4.147 4.320 0.008 0.000 0.217 469 A C 2.401 180.077 177.584 0.154 0.000 1.191 469 A CA 2.106 54.196 52.037 0.088 0.000 0.623 469 A CB -0.822 18.181 19.000 0.006 0.000 0.826 469 A HN 0.349 nan 8.150 nan 0.000 0.444 470 A N -1.823 121.123 122.820 0.210 0.000 1.930 470 A HA -0.129 4.196 4.320 0.008 0.000 0.217 470 A C 2.135 179.914 177.584 0.325 0.000 1.175 470 A CA 1.234 53.419 52.037 0.246 0.000 0.627 470 A CB -0.815 18.336 19.000 0.253 0.000 0.815 470 A HN 0.836 nan 8.150 nan 0.000 0.443 471 W N 0.991 122.404 121.300 0.188 0.000 2.379 471 W HA -0.127 4.538 4.660 0.009 0.000 0.307 471 W C 1.722 178.401 176.519 0.267 0.000 1.200 471 W CA 1.812 59.318 57.345 0.269 0.000 1.297 471 W CB -0.052 29.531 29.460 0.205 0.000 1.140 471 W HN 0.387 nan 8.180 nan 0.000 0.507 472 E N 0.419 120.770 120.200 0.251 0.000 2.150 472 E HA -0.153 4.202 4.350 0.008 0.000 0.193 472 E C 2.220 178.820 176.600 -0.000 0.000 0.985 472 E CA 1.319 57.771 56.400 0.086 0.000 0.814 472 E CB -0.801 28.971 29.700 0.120 0.000 0.752 472 E HN 0.299 nan 8.360 nan 0.000 0.466 473 A N 0.914 123.765 122.820 0.052 0.000 1.933 473 A HA -0.208 4.117 4.320 0.008 0.000 0.218 473 A C 2.145 179.722 177.584 -0.012 0.000 1.175 473 A CA 1.493 53.545 52.037 0.026 0.000 0.628 473 A CB -0.812 18.229 19.000 0.070 0.000 0.814 473 A HN 0.389 nan 8.150 nan 0.000 0.444 474 Y N 0.552 120.765 120.300 -0.145 0.000 2.145 474 Y HA -0.146 4.409 4.550 0.008 0.000 0.286 474 Y C 1.837 177.515 175.900 -0.371 0.000 1.145 474 Y CA 1.771 59.711 58.100 -0.266 0.000 1.148 474 Y CB -0.453 37.808 38.460 -0.332 0.000 0.981 474 Y HN 0.180 nan 8.280 nan 0.000 0.507 475 L N 0.400 121.175 121.223 -0.746 0.000 2.079 475 L HA -0.228 4.117 4.340 0.008 0.000 0.210 475 L C 2.840 179.439 176.870 -0.451 0.000 1.081 475 L CA 1.722 56.106 54.840 -0.760 0.000 0.752 475 L CB -0.918 40.873 42.059 -0.446 0.000 0.896 475 L HN 0.490 nan 8.230 nan 0.000 0.433 476 S N -0.294 115.237 115.700 -0.282 0.000 2.399 476 S HA -0.251 4.224 4.470 0.008 0.000 0.231 476 S C 2.114 176.605 174.600 -0.182 0.000 1.022 476 S CA 0.999 59.093 58.200 -0.177 0.000 0.983 476 S CB -0.344 62.794 63.200 -0.103 0.000 0.803 476 S HN 0.374 nan 8.310 nan 0.000 0.480 477 R N -0.285 120.086 120.500 -0.215 0.000 2.153 477 R HA 0.190 4.535 4.340 0.008 0.000 0.218 477 R C 1.921 178.092 176.300 -0.215 0.000 1.072 477 R CA 0.581 56.578 56.100 -0.173 0.000 0.990 477 R CB -0.303 29.919 30.300 -0.130 0.000 0.889 477 R HN 0.350 nan 8.270 nan 0.000 0.452 478 L N -0.289 120.728 121.223 -0.343 0.000 2.131 478 L HA 0.063 4.408 4.340 0.008 0.000 0.210 478 L C 1.102 177.844 176.870 -0.213 0.000 1.092 478 L CA 1.975 56.615 54.840 -0.333 0.000 0.759 478 L CB -0.510 41.243 42.059 -0.510 0.000 0.903 478 L HN 0.465 nan 8.230 nan 0.000 0.435 479 G N 0.000 108.686 108.800 -0.189 0.000 5.446 479 G HA2 0.000 3.965 3.960 0.008 0.000 0.244 479 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 479 G CA 0.000 45.023 45.100 -0.128 0.000 0.502 479 G HN 0.000 nan 8.290 nan 0.000 0.925