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 3ewz_1_C DATA FIRST_RESID 223 DATA SEQUENCE MELSFGARAE LPRIHPVASK LLRLMQKKET NLCLSADVSL ARELLQLADA DATA SEQUENCE LGPSICMLKT HVDILNDFTL DVMKELITLA KCHEFLIFED 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 0.000 176.286 176.300 -0.024 0.000 1.140 223 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 223 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 224 E N 4.793 124.961 120.200 -0.054 0.000 2.360 224 E HA 0.465 4.815 4.350 -0.000 0.000 0.269 224 E C -1.121 175.436 176.600 -0.072 0.000 1.022 224 E CA -0.027 56.323 56.400 -0.083 0.000 0.887 224 E CB 1.352 30.949 29.700 -0.172 0.000 0.990 224 E HN 0.613 nan 8.360 nan 0.000 0.426 225 L N 1.460 122.662 121.223 -0.036 0.000 2.354 225 L HA 0.243 4.583 4.340 -0.000 0.000 0.269 225 L C 0.575 177.451 176.870 0.011 0.000 1.005 225 L CA -0.930 53.908 54.840 -0.003 0.000 0.819 225 L CB 1.897 43.981 42.059 0.042 0.000 1.311 225 L HN 0.507 nan 8.230 nan 0.000 0.423 226 S N 0.542 116.242 115.700 0.000 0.000 2.576 226 S HA 0.160 4.630 4.470 -0.000 0.000 0.272 226 S C 1.016 175.646 174.600 0.050 0.000 1.352 226 S CA -0.183 58.016 58.200 -0.002 0.000 1.021 226 S CB 0.253 63.471 63.200 0.029 0.000 0.887 226 S HN 0.480 nan 8.310 nan 0.000 0.542 227 F N 1.199 121.221 119.950 0.120 0.000 2.161 227 F HA 0.009 4.536 4.527 -0.000 0.000 0.300 227 F C 2.738 178.583 175.800 0.076 0.000 1.089 227 F CA 0.936 58.961 58.000 0.042 0.000 1.282 227 F CB -0.835 38.166 39.000 0.000 0.000 1.010 227 F HN 0.813 nan 8.300 nan 0.000 0.485 228 G N -0.403 108.556 108.800 0.265 0.000 2.408 228 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 228 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 228 G C 1.796 176.771 174.900 0.125 0.000 1.150 228 G CA 0.735 45.942 45.100 0.179 0.000 0.776 228 G HN 0.432 nan 8.290 nan 0.000 0.542 229 A N 0.799 123.686 122.820 0.111 0.000 1.897 229 A HA 0.092 4.411 4.320 -0.000 0.000 0.215 229 A C 2.413 180.046 177.584 0.082 0.000 1.181 229 A CA 1.341 53.424 52.037 0.078 0.000 0.620 229 A CB -0.311 18.724 19.000 0.058 0.000 0.821 229 A HN 0.328 nan 8.150 nan 0.000 0.443 230 R N -0.317 120.251 120.500 0.113 0.000 2.120 230 R HA -0.040 4.300 4.340 -0.000 0.000 0.234 230 R C 2.268 178.622 176.300 0.089 0.000 1.123 230 R CA 0.999 57.166 56.100 0.112 0.000 0.975 230 R CB -0.430 29.972 30.300 0.169 0.000 0.866 230 R HN 0.493 nan 8.270 nan 0.000 0.446 231 A N 1.122 124.001 122.820 0.099 0.000 2.076 231 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 231 A C 1.476 179.087 177.584 0.045 0.000 1.160 231 A CA 1.297 53.377 52.037 0.070 0.000 0.653 231 A CB -0.142 18.904 19.000 0.076 0.000 0.801 231 A HN 0.330 nan 8.150 nan 0.000 0.455 232 E N -0.822 119.405 120.200 0.045 0.000 2.481 232 E HA 0.216 4.566 4.350 -0.000 0.000 0.198 232 E C -0.481 176.130 176.600 0.019 0.000 1.027 232 E CA -0.454 55.963 56.400 0.029 0.000 0.900 232 E CB 0.109 29.827 29.700 0.031 0.000 0.993 232 E HN 0.543 nan 8.360 nan 0.000 0.482 233 L N 2.066 123.301 121.223 0.020 0.000 2.490 233 L HA -0.008 4.332 4.340 -0.000 0.000 0.274 233 L C -1.408 175.459 176.870 -0.005 0.000 1.201 233 L CA -1.032 53.812 54.840 0.007 0.000 0.869 233 L CB 0.164 42.225 42.059 0.004 0.000 1.123 233 L HN -0.147 nan 8.230 nan 0.000 0.484 234 P HA -0.183 nan 4.420 nan 0.000 0.216 234 P C 0.851 178.139 177.300 -0.021 0.000 1.154 234 P CA 1.602 64.695 63.100 -0.013 0.000 0.865 234 P CB 0.136 31.828 31.700 -0.012 0.000 0.789 235 R N -1.695 118.787 120.500 -0.031 0.000 2.388 235 R HA 0.186 4.526 4.340 -0.000 0.000 0.247 235 R C 0.374 176.647 176.300 -0.046 0.000 0.931 235 R CA -0.603 55.472 56.100 -0.043 0.000 1.082 235 R CB -0.372 29.889 30.300 -0.065 0.000 1.135 235 R HN 0.189 nan 8.270 nan 0.000 0.525 236 I N 1.475 122.027 120.570 -0.029 0.000 2.648 236 I HA -0.095 4.074 4.170 -0.000 0.000 0.284 236 I C 0.599 176.730 176.117 0.022 0.000 1.153 236 I CA -0.088 61.208 61.300 -0.006 0.000 1.426 236 I CB 0.178 38.182 38.000 0.006 0.000 1.381 236 I HN 0.123 nan 8.210 nan 0.000 0.571 237 H N 9.166 128.217 119.070 -0.032 0.000 2.732 237 H HA 0.148 4.704 4.556 -0.000 0.000 0.351 237 H C -1.888 173.441 175.328 0.001 0.000 1.090 237 H CA -1.386 54.662 56.048 -0.001 0.000 1.431 237 H CB 1.317 31.078 29.762 -0.003 0.000 1.447 237 H HN 0.441 nan 8.280 nan 0.000 0.582 238 P HA -0.186 nan 4.420 nan 0.000 0.217 238 P C 1.631 178.984 177.300 0.088 0.000 1.148 238 P CA 0.758 63.816 63.100 -0.068 0.000 0.828 238 P CB 0.279 31.853 31.700 -0.209 0.000 0.783 239 V N -0.433 119.676 119.914 0.325 0.000 2.453 239 V HA -0.146 3.974 4.120 -0.000 0.000 0.247 239 V C 2.149 178.301 176.094 0.097 0.000 1.048 239 V CA 2.096 64.515 62.300 0.199 0.000 1.049 239 V CB -1.207 30.729 31.823 0.188 0.000 0.672 239 V HN 0.047 nan 8.190 nan 0.000 0.457 240 A N -1.066 121.823 122.820 0.116 0.000 1.898 240 A HA -0.185 4.134 4.320 -0.000 0.000 0.216 240 A C 2.538 180.142 177.584 0.034 0.000 1.181 240 A CA 2.141 54.199 52.037 0.036 0.000 0.620 240 A CB -0.923 18.098 19.000 0.035 0.000 0.819 240 A HN 0.549 nan 8.150 nan 0.000 0.442 241 S N -0.546 115.183 115.700 0.048 0.000 2.368 241 S HA -0.194 4.276 4.470 -0.000 0.000 0.225 241 S C 2.119 176.734 174.600 0.026 0.000 1.030 241 S CA 1.899 60.118 58.200 0.033 0.000 0.999 241 S CB -0.308 62.903 63.200 0.018 0.000 0.844 241 S HN 0.618 nan 8.310 nan 0.000 0.459 242 K N 0.153 120.567 120.400 0.023 0.000 2.026 242 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 242 K C 2.169 178.778 176.600 0.014 0.000 1.048 242 K CA 1.548 57.845 56.287 0.016 0.000 0.929 242 K CB -0.398 32.112 32.500 0.017 0.000 0.713 242 K HN 0.364 nan 8.250 nan 0.000 0.439 243 L N 1.630 122.857 121.223 0.008 0.000 1.989 243 L HA -0.156 4.184 4.340 -0.000 0.000 0.211 243 L C 2.019 178.868 176.870 -0.036 0.000 1.071 243 L CA 1.604 56.435 54.840 -0.015 0.000 0.749 243 L CB -0.480 41.555 42.059 -0.040 0.000 0.890 243 L HN 0.245 nan 8.230 nan 0.000 0.431 244 L N -0.895 120.314 121.223 -0.024 0.000 2.083 244 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 244 L C 2.797 179.704 176.870 0.061 0.000 1.083 244 L CA 1.330 56.169 54.840 -0.002 0.000 0.752 244 L CB -0.481 41.617 42.059 0.065 0.000 0.899 244 L HN 0.250 nan 8.230 nan 0.000 0.433 245 R N 0.012 120.545 120.500 0.054 0.000 2.073 245 R HA -0.181 4.159 4.340 -0.000 0.000 0.234 245 R C 2.264 178.599 176.300 0.058 0.000 1.134 245 R CA 1.758 57.897 56.100 0.065 0.000 0.952 245 R CB -0.487 29.838 30.300 0.043 0.000 0.850 245 R HN 0.325 nan 8.270 nan 0.000 0.433 246 L N -1.826 119.417 121.223 0.033 0.000 2.156 246 L HA 0.032 4.372 4.340 -0.000 0.000 0.208 246 L C 2.080 178.958 176.870 0.014 0.000 1.095 246 L CA 1.468 56.323 54.840 0.024 0.000 0.770 246 L CB -0.554 41.520 42.059 0.026 0.000 0.914 246 L HN 0.005 nan 8.230 nan 0.000 0.439 247 M N -0.331 119.272 119.600 0.005 0.000 2.080 247 M HA -0.209 4.271 4.480 -0.000 0.000 0.260 247 M C 2.489 178.862 176.300 0.122 0.000 1.068 247 M CA 2.082 57.385 55.300 0.005 0.000 1.109 247 M CB -0.418 32.086 32.600 -0.160 0.000 1.342 247 M HN 0.389 nan 8.290 nan 0.000 0.405 248 Q N 0.810 120.749 119.800 0.231 0.000 2.084 248 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 248 Q C 1.886 177.959 176.000 0.122 0.000 0.978 248 Q CA 1.838 57.841 55.803 0.333 0.000 0.844 248 Q CB -0.179 28.741 28.738 0.304 0.000 0.898 248 Q HN 0.393 nan 8.270 nan 0.000 0.426 249 K N -0.161 120.273 120.400 0.058 0.000 2.057 249 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 249 K C 1.339 177.904 176.600 -0.058 0.000 1.049 249 K CA 1.475 57.770 56.287 0.012 0.000 0.931 249 K CB 0.030 32.540 32.500 0.017 0.000 0.714 249 K HN 0.059 nan 8.250 nan 0.000 0.440 250 K N 0.517 120.856 120.400 -0.100 0.000 2.404 250 K HA 0.049 4.368 4.320 -0.000 0.000 0.194 250 K C -0.628 175.764 176.600 -0.347 0.000 1.023 250 K CA 0.162 56.357 56.287 -0.154 0.000 1.094 250 K CB 0.504 32.954 32.500 -0.083 0.000 0.841 250 K HN 0.190 nan 8.250 nan 0.000 0.523 251 E N 1.220 121.057 120.200 -0.605 0.000 2.228 251 E HA -0.213 4.137 4.350 -0.000 0.000 0.213 251 E C -0.653 175.244 176.600 -1.172 0.000 1.282 251 E CA 0.555 56.019 56.400 -1.559 0.000 0.707 251 E CB -1.307 27.586 29.700 -1.344 0.000 1.150 251 E HN 0.141 nan 8.360 nan 0.000 0.362 252 T N 0.720 114.945 114.554 -0.548 0.000 2.971 252 T HA 0.395 4.745 4.350 -0.000 0.000 0.304 252 T C -0.534 174.240 174.700 0.123 0.000 1.038 252 T CA -0.687 61.365 62.100 -0.080 0.000 1.007 252 T CB 0.788 69.611 68.868 -0.076 0.000 1.055 252 T HN 0.268 nan 8.240 nan 0.000 0.451 253 N N 4.634 123.481 118.700 0.246 0.000 2.497 253 N HA 0.200 4.940 4.740 -0.000 0.000 0.284 253 N C -0.722 174.840 175.510 0.087 0.000 1.459 253 N CA -0.505 52.603 53.050 0.097 0.000 0.899 253 N CB 0.255 38.807 38.487 0.110 0.000 1.316 253 N HN 0.398 nan 8.380 nan 0.000 0.500 254 L N 0.616 121.882 121.223 0.071 0.000 2.282 254 L HA 0.516 4.856 4.340 -0.000 0.000 0.288 254 L C -0.824 176.045 176.870 -0.002 0.000 1.033 254 L CA -0.840 54.029 54.840 0.048 0.000 0.807 254 L CB 1.300 43.394 42.059 0.057 0.000 1.209 254 L HN 0.285 nan 8.230 nan 0.000 0.423 255 C N 6.663 125.961 119.300 -0.005 0.000 2.264 255 C HA 0.571 5.031 4.460 -0.000 0.000 0.324 255 C C -0.160 174.793 174.990 -0.061 0.000 1.267 255 C CA -1.014 57.994 59.018 -0.017 0.000 1.618 255 C CB -0.070 27.697 27.740 0.044 0.000 2.278 255 C HN 0.859 nan 8.230 nan 0.000 0.499 256 L N 6.082 127.237 121.223 -0.113 0.000 2.319 256 L HA 0.413 4.752 4.340 -0.000 0.000 0.280 256 L C 0.432 177.225 176.870 -0.130 0.000 1.099 256 L CA 0.905 55.659 54.840 -0.143 0.000 0.828 256 L CB 1.270 43.216 42.059 -0.189 0.000 1.150 256 L HN 0.751 nan 8.230 nan 0.000 0.442 257 S N 4.539 120.167 115.700 -0.119 0.000 2.404 257 S HA 0.678 5.148 4.470 -0.000 0.000 0.309 257 S C 0.112 174.655 174.600 -0.095 0.000 1.076 257 S CA -0.344 57.788 58.200 -0.114 0.000 1.095 257 S CB 0.233 63.382 63.200 -0.084 0.000 0.972 257 S HN 0.880 nan 8.310 nan 0.000 0.484 258 A N 4.712 127.474 122.820 -0.098 0.000 3.095 258 A HA 0.366 4.685 4.320 -0.000 0.000 0.301 258 A C -0.520 177.045 177.584 -0.033 0.000 1.432 258 A CA -0.673 51.322 52.037 -0.070 0.000 1.140 258 A CB -0.121 18.830 19.000 -0.082 0.000 1.174 258 A HN 0.728 nan 8.150 nan 0.000 0.546 259 D N 1.985 122.381 120.400 -0.006 0.000 2.453 259 D HA 0.362 5.002 4.640 -0.000 0.000 0.223 259 D C 0.182 176.485 176.300 0.005 0.000 1.183 259 D CA 0.489 54.507 54.000 0.030 0.000 0.933 259 D CB 0.933 41.764 40.800 0.051 0.000 1.038 259 D HN 0.403 nan 8.370 nan 0.000 0.513 260 V N -0.944 118.972 119.914 0.004 0.000 3.102 260 V HA 0.554 4.674 4.120 -0.000 0.000 0.312 260 V C 0.743 176.841 176.094 0.008 0.000 1.135 260 V CA -0.791 61.509 62.300 -0.000 0.000 1.022 260 V CB 2.128 33.947 31.823 -0.007 0.000 1.056 260 V HN 0.135 nan 8.190 nan 0.000 0.436 261 S N 1.547 117.252 115.700 0.008 0.000 2.503 261 S HA 0.462 4.932 4.470 -0.000 0.000 0.215 261 S C 0.243 174.857 174.600 0.023 0.000 1.003 261 S CA 0.106 58.315 58.200 0.016 0.000 0.910 261 S CB -0.310 62.897 63.200 0.011 0.000 0.790 261 S HN 0.565 nan 8.310 nan 0.000 0.514 262 L N 0.572 121.804 121.223 0.015 0.000 2.362 262 L HA 0.533 4.873 4.340 -0.000 0.000 0.275 262 L C 1.101 177.975 176.870 0.007 0.000 0.998 262 L CA -0.701 54.147 54.840 0.013 0.000 0.820 262 L CB 1.530 43.592 42.059 0.006 0.000 1.270 262 L HN 0.065 nan 8.230 nan 0.000 0.415 263 A N 3.003 125.826 122.820 0.005 0.000 1.940 263 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 263 A C 2.231 179.802 177.584 -0.021 0.000 1.176 263 A CA 1.899 53.926 52.037 -0.015 0.000 0.631 263 A CB -0.442 18.534 19.000 -0.040 0.000 0.814 263 A HN 0.912 nan 8.150 nan 0.000 0.446 264 R N -0.179 120.312 120.500 -0.016 0.000 2.096 264 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 264 R C 1.975 178.269 176.300 -0.010 0.000 1.127 264 R CA 1.784 57.876 56.100 -0.014 0.000 0.968 264 R CB -0.255 30.039 30.300 -0.010 0.000 0.861 264 R HN 0.698 nan 8.270 nan 0.000 0.440 265 E N 0.228 120.422 120.200 -0.009 0.000 2.072 265 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 265 E C 1.927 178.517 176.600 -0.016 0.000 0.985 265 E CA 1.064 57.458 56.400 -0.011 0.000 0.801 265 E CB -0.115 29.579 29.700 -0.010 0.000 0.750 265 E HN 0.196 nan 8.360 nan 0.000 0.452 266 L N 1.053 122.266 121.223 -0.016 0.000 2.012 266 L HA -0.184 4.155 4.340 -0.000 0.000 0.210 266 L C 2.001 178.863 176.870 -0.013 0.000 1.073 266 L CA 1.663 56.491 54.840 -0.021 0.000 0.748 266 L CB -0.340 41.706 42.059 -0.021 0.000 0.891 266 L HN 0.115 nan 8.230 nan 0.000 0.431 267 L N -1.213 120.006 121.223 -0.006 0.000 2.093 267 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 267 L C 2.629 179.512 176.870 0.022 0.000 1.085 267 L CA 1.152 56.001 54.840 0.015 0.000 0.755 267 L CB -0.572 41.489 42.059 0.004 0.000 0.904 267 L HN 0.385 nan 8.230 nan 0.000 0.435 268 Q N -0.010 119.793 119.800 0.005 0.000 2.084 268 Q HA -0.187 4.152 4.340 -0.000 0.000 0.202 268 Q C 2.374 178.368 176.000 -0.011 0.000 0.978 268 Q CA 1.347 57.152 55.803 0.003 0.000 0.844 268 Q CB -0.143 28.593 28.738 -0.004 0.000 0.898 268 Q HN 0.494 nan 8.270 nan 0.000 0.426 269 L N 0.016 121.223 121.223 -0.027 0.000 2.056 269 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 269 L C 2.496 179.316 176.870 -0.083 0.000 1.078 269 L CA 0.874 55.680 54.840 -0.056 0.000 0.749 269 L CB -0.528 41.492 42.059 -0.065 0.000 0.901 269 L HN 0.211 nan 8.230 nan 0.000 0.433 270 A N -0.329 122.458 122.820 -0.055 0.000 1.933 270 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 270 A C 1.992 179.586 177.584 0.017 0.000 1.175 270 A CA 2.121 54.127 52.037 -0.051 0.000 0.628 270 A CB -0.528 18.534 19.000 0.104 0.000 0.814 270 A HN 0.407 nan 8.150 nan 0.000 0.444 271 D N -0.376 120.059 120.400 0.059 0.000 2.123 271 D HA 0.039 4.679 4.640 -0.000 0.000 0.200 271 D C 2.071 178.321 176.300 -0.084 0.000 0.976 271 D CA 1.499 55.563 54.000 0.106 0.000 0.831 271 D CB -0.208 40.678 40.800 0.144 0.000 0.974 271 D HN 0.304 nan 8.370 nan 0.000 0.469 272 A N -0.082 122.694 122.820 -0.073 0.000 1.929 272 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 272 A C 2.245 179.741 177.584 -0.146 0.000 1.176 272 A CA 0.791 52.776 52.037 -0.086 0.000 0.628 272 A CB -0.395 18.575 19.000 -0.050 0.000 0.816 272 A HN 0.345 nan 8.150 nan 0.000 0.444 273 L N -1.157 119.961 121.223 -0.175 0.000 2.616 273 L HA 0.146 4.486 4.340 -0.000 0.000 0.229 273 L C 2.493 179.216 176.870 -0.244 0.000 1.110 273 L CA 0.421 55.152 54.840 -0.181 0.000 0.884 273 L CB -0.502 41.462 42.059 -0.159 0.000 1.115 273 L HN 0.444 nan 8.230 nan 0.000 0.481 274 G N 2.274 110.867 108.800 -0.345 0.000 2.556 274 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 274 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 274 G C -0.754 174.084 174.900 -0.103 0.000 1.156 274 G CA 0.906 45.849 45.100 -0.263 0.000 0.766 274 G HN 0.306 nan 8.290 nan 0.000 0.583 275 P HA 0.055 nan 4.420 nan 0.000 0.225 275 P C 1.679 178.961 177.300 -0.030 0.000 1.148 275 P CA 1.161 64.248 63.100 -0.021 0.000 0.779 275 P CB 0.193 31.880 31.700 -0.021 0.000 0.780 276 S N -0.886 114.775 115.700 -0.065 0.000 2.535 276 S HA 0.179 4.649 4.470 -0.000 0.000 0.214 276 S C 0.983 175.552 174.600 -0.053 0.000 0.980 276 S CA -0.259 57.907 58.200 -0.057 0.000 0.907 276 S CB -0.373 62.796 63.200 -0.051 0.000 0.790 276 S HN 0.177 nan 8.310 nan 0.000 0.510 277 I N -1.535 118.998 120.570 -0.062 0.000 2.740 277 I HA 0.481 4.650 4.170 -0.000 0.000 0.303 277 I C 0.936 177.056 176.117 0.005 0.000 1.044 277 I CA -1.205 60.055 61.300 -0.067 0.000 1.064 277 I CB 1.711 39.601 38.000 -0.183 0.000 1.249 277 I HN 0.113 nan 8.210 nan 0.000 0.433 278 C N 2.956 122.261 119.300 0.009 0.000 2.780 278 C HA 0.549 5.009 4.460 -0.000 0.000 0.267 278 C C 0.422 175.483 174.990 0.119 0.000 1.266 278 C CA -0.296 58.755 59.018 0.054 0.000 1.709 278 C CB -0.583 27.148 27.740 -0.015 0.000 1.975 278 C HN 0.869 nan 8.230 nan 0.000 0.582 279 M N 0.552 120.191 119.600 0.065 0.000 2.449 279 M HA 0.518 4.998 4.480 -0.000 0.000 0.291 279 M C -2.529 173.735 176.300 -0.060 0.000 1.148 279 M CA -0.506 54.852 55.300 0.098 0.000 0.925 279 M CB 1.815 34.473 32.600 0.097 0.000 1.767 279 M HN 0.160 nan 8.290 nan 0.000 0.503 280 L N 4.146 125.357 121.223 -0.020 0.000 2.325 280 L HA 0.604 4.943 4.340 -0.000 0.000 0.281 280 L C -1.184 175.691 176.870 0.008 0.000 1.004 280 L CA -0.051 54.713 54.840 -0.126 0.000 0.823 280 L CB 1.531 43.442 42.059 -0.247 0.000 1.236 280 L HN 0.704 nan 8.230 nan 0.000 0.415 281 K N 3.373 123.723 120.400 -0.085 0.000 2.240 281 K HA 0.553 4.873 4.320 -0.000 0.000 0.271 281 K C -0.670 175.766 176.600 -0.274 0.000 1.018 281 K CA -0.365 55.776 56.287 -0.243 0.000 0.874 281 K CB 0.841 33.128 32.500 -0.354 0.000 1.098 281 K HN 0.793 nan 8.250 nan 0.000 0.458 282 T N 0.736 115.119 114.554 -0.284 0.000 2.925 282 T HA 0.330 4.680 4.350 -0.000 0.000 0.285 282 T C -0.409 174.074 174.700 -0.362 0.000 1.021 282 T CA -0.715 61.265 62.100 -0.200 0.000 1.042 282 T CB 1.103 69.958 68.868 -0.021 0.000 1.037 282 T HN 0.673 nan 8.240 nan 0.000 0.481 283 H N 1.034 120.016 119.070 -0.146 0.000 2.541 283 H HA 0.374 4.930 4.556 -0.000 0.000 0.246 283 H C 1.317 176.535 175.328 -0.183 0.000 1.341 283 H CA -0.830 55.112 56.048 -0.177 0.000 1.469 283 H CB 0.895 30.567 29.762 -0.150 0.000 1.472 283 H HN 0.583 nan 8.280 nan 0.000 0.503 284 V N -0.491 119.323 119.914 -0.166 0.000 2.759 284 V HA -0.199 3.921 4.120 -0.000 0.000 0.256 284 V C 1.919 177.819 176.094 -0.323 0.000 1.080 284 V CA 1.794 63.934 62.300 -0.266 0.000 1.101 284 V CB -0.049 31.499 31.823 -0.458 0.000 0.698 284 V HN 0.713 nan 8.190 nan 0.000 0.477 285 D N 0.755 120.933 120.400 -0.371 0.000 2.312 285 D HA -0.136 4.504 4.640 -0.000 0.000 0.211 285 D C 1.833 178.144 176.300 0.018 0.000 0.964 285 D CA 1.158 55.117 54.000 -0.068 0.000 0.877 285 D CB -0.291 40.511 40.800 0.004 0.000 0.924 285 D HN 0.558 nan 8.370 nan 0.000 0.515 286 I N 0.172 120.733 120.570 -0.016 0.000 3.059 286 I HA 0.002 4.171 4.170 -0.000 0.000 0.270 286 I C 0.860 176.999 176.117 0.036 0.000 1.238 286 I CA -0.036 61.262 61.300 -0.004 0.000 1.478 286 I CB 0.084 38.063 38.000 -0.035 0.000 1.097 286 I HN -0.142 nan 8.210 nan 0.000 0.455 287 L N 2.102 123.366 121.223 0.069 0.000 2.418 287 L HA 0.068 4.408 4.340 -0.000 0.000 0.274 287 L C 1.159 178.106 176.870 0.128 0.000 1.135 287 L CA -0.173 54.730 54.840 0.105 0.000 0.870 287 L CB 0.182 42.340 42.059 0.166 0.000 1.154 287 L HN 0.160 nan 8.230 nan 0.000 0.462 288 N N 2.060 120.813 118.700 0.088 0.000 2.309 288 N HA -0.121 4.619 4.740 -0.000 0.000 0.182 288 N C 0.465 176.036 175.510 0.101 0.000 1.018 288 N CA 0.948 54.047 53.050 0.081 0.000 0.876 288 N CB -0.024 38.492 38.487 0.049 0.000 0.972 288 N HN 0.679 nan 8.380 nan 0.000 0.434 289 D N -1.355 119.111 120.400 0.110 0.000 2.819 289 D HA 0.010 4.650 4.640 -0.000 0.000 0.326 289 D C -0.283 176.080 176.300 0.105 0.000 1.408 289 D CA -0.745 53.309 54.000 0.090 0.000 0.811 289 D CB -1.264 39.558 40.800 0.036 0.000 1.148 289 D HN -0.006 nan 8.370 nan 0.000 0.457 290 F N 2.790 122.776 119.950 0.060 0.000 2.608 290 F HA 0.314 4.841 4.527 -0.000 0.000 0.380 290 F C 0.429 176.269 175.800 0.066 0.000 1.083 290 F CA 0.636 58.683 58.000 0.078 0.000 1.266 290 F CB 0.664 39.789 39.000 0.208 0.000 1.076 290 F HN 0.118 nan 8.300 nan 0.000 0.574 291 T N 3.516 117.542 114.554 -0.879 0.000 2.841 291 T HA 0.353 4.703 4.350 -0.000 0.000 0.296 291 T C 0.578 174.609 174.700 -1.115 0.000 1.166 291 T CA -0.968 60.657 62.100 -0.791 0.000 1.007 291 T CB 1.109 69.791 68.868 -0.310 0.000 1.253 291 T HN 0.633 nan 8.240 nan 0.000 0.511 292 L N 0.452 121.367 121.223 -0.513 0.000 2.265 292 L HA -0.004 4.336 4.340 -0.000 0.000 0.215 292 L C 1.903 178.616 176.870 -0.263 0.000 1.117 292 L CA 1.167 55.840 54.840 -0.277 0.000 0.782 292 L CB -0.439 41.621 42.059 0.002 0.000 0.914 292 L HN 0.700 nan 8.230 nan 0.000 0.441 293 D N -0.489 119.761 120.400 -0.249 0.000 2.178 293 D HA -0.128 4.512 4.640 -0.000 0.000 0.202 293 D C 2.316 178.489 176.300 -0.210 0.000 0.974 293 D CA 0.927 54.821 54.000 -0.176 0.000 0.841 293 D CB -0.036 40.687 40.800 -0.130 0.000 0.953 293 D HN 0.084 nan 8.370 nan 0.000 0.478 294 V N 1.072 120.799 119.914 -0.312 0.000 2.407 294 V HA -0.244 3.875 4.120 -0.000 0.000 0.248 294 V C 2.285 178.208 176.094 -0.285 0.000 1.055 294 V CA 1.202 63.331 62.300 -0.284 0.000 1.049 294 V CB -0.334 31.287 31.823 -0.336 0.000 0.662 294 V HN 0.212 nan 8.190 nan 0.000 0.455 295 M N -0.263 119.098 119.600 -0.399 0.000 2.254 295 M HA -0.071 4.408 4.480 -0.000 0.000 0.265 295 M C 2.081 178.258 176.300 -0.205 0.000 1.066 295 M CA 1.347 56.386 55.300 -0.434 0.000 1.123 295 M CB -1.302 30.790 32.600 -0.845 0.000 1.388 295 M HN 0.341 nan 8.290 nan 0.000 0.425 296 K N 0.685 120.997 120.400 -0.148 0.000 2.032 296 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 296 K C 1.772 178.337 176.600 -0.059 0.000 1.048 296 K CA 1.375 57.622 56.287 -0.067 0.000 0.927 296 K CB 0.157 32.623 32.500 -0.058 0.000 0.712 296 K HN 0.204 nan 8.250 nan 0.000 0.441 297 E N 0.722 120.875 120.200 -0.078 0.000 2.107 297 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 297 E C 2.016 178.598 176.600 -0.030 0.000 0.982 297 E CA 0.596 56.965 56.400 -0.052 0.000 0.809 297 E CB -0.216 29.451 29.700 -0.054 0.000 0.756 297 E HN 0.246 nan 8.360 nan 0.000 0.459 298 L N 1.082 122.278 121.223 -0.044 0.000 2.083 298 L HA -0.087 4.252 4.340 -0.000 0.000 0.209 298 L C 2.163 179.044 176.870 0.018 0.000 1.083 298 L CA 1.186 56.033 54.840 0.012 0.000 0.752 298 L CB -0.365 41.682 42.059 -0.020 0.000 0.899 298 L HN 0.028 nan 8.230 nan 0.000 0.433 299 I N -1.166 119.400 120.570 -0.006 0.000 2.226 299 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 299 I C 2.164 178.245 176.117 -0.059 0.000 1.100 299 I CA 1.675 62.971 61.300 -0.006 0.000 1.374 299 I CB -0.585 37.434 38.000 0.031 0.000 1.057 299 I HN 0.252 nan 8.210 nan 0.000 0.413 300 T N 1.143 115.668 114.554 -0.048 0.000 2.788 300 T HA -0.116 4.233 4.350 -0.000 0.000 0.268 300 T C 1.912 176.553 174.700 -0.098 0.000 1.044 300 T CA 1.221 63.282 62.100 -0.065 0.000 1.139 300 T CB -0.212 68.629 68.868 -0.046 0.000 0.867 300 T HN 0.249 nan 8.240 nan 0.000 0.454 301 L N 0.525 121.712 121.223 -0.060 0.000 2.109 301 L HA 0.024 4.363 4.340 -0.000 0.000 0.207 301 L C 3.042 179.767 176.870 -0.242 0.000 1.086 301 L CA 0.982 55.816 54.840 -0.009 0.000 0.760 301 L CB -0.631 41.553 42.059 0.210 0.000 0.910 301 L HN 0.226 nan 8.230 nan 0.000 0.437 302 A N 0.304 122.824 122.820 -0.501 0.000 1.933 302 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 302 A C 2.316 179.522 177.584 -0.630 0.000 1.175 302 A CA 1.626 52.958 52.037 -1.175 0.000 0.628 302 A CB -0.290 18.301 19.000 -0.681 0.000 0.814 302 A HN 0.318 nan 8.150 nan 0.000 0.444 303 K N -1.017 119.188 120.400 -0.326 0.000 2.062 303 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 303 K C 2.194 178.680 176.600 -0.190 0.000 1.051 303 K CA 1.148 57.315 56.287 -0.200 0.000 0.941 303 K CB -0.535 31.891 32.500 -0.124 0.000 0.719 303 K HN 0.601 nan 8.250 nan 0.000 0.440 304 C N 1.107 120.269 119.300 -0.230 0.000 2.436 304 C HA -0.113 4.347 4.460 -0.000 0.000 0.277 304 C C 2.479 177.306 174.990 -0.272 0.000 1.241 304 C CA 0.857 59.709 59.018 -0.277 0.000 1.721 304 C CB -0.850 26.647 27.740 -0.404 0.000 2.043 304 C HN 0.443 nan 8.230 nan 0.000 0.472 305 H N 0.158 119.181 119.070 -0.079 0.000 2.551 305 H HA 0.175 4.731 4.556 -0.000 0.000 0.266 305 H C 0.319 175.661 175.328 0.022 0.000 0.964 305 H CA 1.009 57.072 56.048 0.026 0.000 1.180 305 H CB -0.323 29.566 29.762 0.212 0.000 1.408 305 H HN 0.662 nan 8.280 nan 0.000 0.563 306 E N 0.054 120.243 120.200 -0.019 0.000 2.807 306 E HA -0.183 4.167 4.350 -0.000 0.000 0.169 306 E C -1.151 175.508 176.600 0.098 0.000 1.548 306 E CA 0.348 56.735 56.400 -0.022 0.000 0.697 306 E CB -1.769 27.945 29.700 0.023 0.000 1.106 306 E HN 0.349 nan 8.360 nan 0.000 0.382 307 F N -1.302 118.683 119.950 0.059 0.000 2.645 307 F HA 0.685 5.212 4.527 -0.000 0.000 0.310 307 F C -0.753 175.081 175.800 0.057 0.000 1.102 307 F CA -1.500 56.527 58.000 0.046 0.000 0.952 307 F CB 1.029 40.054 39.000 0.043 0.000 1.326 307 F HN -0.049 nan 8.300 nan 0.000 0.456 308 L N 2.619 124.030 121.223 0.312 0.000 2.399 308 L HA 0.515 4.855 4.340 -0.000 0.000 0.266 308 L C -0.327 176.771 176.870 0.381 0.000 1.114 308 L CA -0.927 54.057 54.840 0.240 0.000 0.804 308 L CB 1.583 43.730 42.059 0.146 0.000 1.146 308 L HN 0.609 nan 8.230 nan 0.000 0.451 309 I N 2.107 122.870 120.570 0.320 0.000 2.321 309 I HA 0.215 4.385 4.170 -0.000 0.000 0.291 309 I C -0.787 175.547 176.117 0.361 0.000 0.998 309 I CA -0.228 61.293 61.300 0.369 0.000 1.227 309 I CB 1.345 39.593 38.000 0.414 0.000 1.368 309 I HN 0.300 nan 8.210 nan 0.000 0.466 310 F N 7.060 127.091 119.950 0.135 0.000 2.445 310 F HA 0.463 4.990 4.527 -0.001 0.000 0.348 310 F C -0.232 175.589 175.800 0.035 0.000 1.125 310 F CA -1.453 56.576 58.000 0.048 0.000 0.983 310 F CB 1.145 40.138 39.000 -0.011 0.000 1.198 310 F HN 0.395 nan 8.300 nan 0.000 0.436 311 E N 4.008 124.287 120.200 0.133 0.000 2.130 311 E HA 0.146 4.495 4.350 -0.000 0.000 0.284 311 E C -0.800 175.584 176.600 -0.359 0.000 1.018 311 E CA -0.069 56.258 56.400 -0.122 0.000 0.817 311 E CB 0.605 30.312 29.700 0.012 0.000 1.078 311 E HN 0.492 nan 8.360 nan 0.000 0.396 312 D N 4.050 124.021 120.400 -0.716 0.000 2.801 312 D HA 0.046 4.685 4.640 -0.000 0.000 0.232 312 D C 0.737 176.843 176.300 -0.324 0.000 1.128 312 D CA -0.046 53.542 54.000 -0.687 0.000 1.003 312 D CB -0.012 40.177 40.800 -1.019 0.000 1.110 312 D HN 0.363 nan 8.370 nan 0.000 0.477 313 R N 1.605 121.919 120.500 -0.309 0.000 2.153 313 R HA 0.038 4.378 4.340 -0.000 0.000 0.218 313 R C 0.443 176.492 176.300 -0.418 0.000 1.072 313 R CA 0.565 56.392 56.100 -0.454 0.000 0.990 313 R CB -0.166 29.595 30.300 -0.897 0.000 0.889 313 R HN 0.099 nan 8.270 nan 0.000 0.452 314 K N 0.338 120.565 120.400 -0.288 0.000 3.257 314 K HA -0.189 4.131 4.320 -0.000 0.000 0.270 314 K C -1.006 175.539 176.600 -0.091 0.000 0.984 314 K CA 0.406 56.590 56.287 -0.172 0.000 0.739 314 K CB -1.863 30.599 32.500 -0.063 0.000 1.351 314 K HN 0.094 nan 8.250 nan 0.000 0.463 315 F N 0.682 120.629 119.950 -0.005 0.000 2.623 315 F HA -0.036 4.491 4.527 -0.001 0.000 0.386 315 F C 1.333 177.170 175.800 0.062 0.000 1.068 315 F CA 1.029 59.036 58.000 0.012 0.000 1.265 315 F CB 0.557 39.527 39.000 -0.049 0.000 1.026 315 F HN 0.330 nan 8.300 nan 0.000 0.568 316 A N 2.148 125.121 122.820 0.256 0.000 3.019 316 A HA 0.360 4.680 4.320 -0.000 0.000 0.202 316 A C -0.685 176.981 177.584 0.136 0.000 0.924 316 A CA -0.370 51.790 52.037 0.205 0.000 1.156 316 A CB -0.220 18.921 19.000 0.236 0.000 1.265 316 A HN 0.607 nan 8.150 nan 0.000 0.526 317 D N -0.415 120.060 120.400 0.125 0.000 2.812 317 D HA 0.423 5.062 4.640 -0.000 0.000 0.318 317 D C 0.173 176.508 176.300 0.058 0.000 1.234 317 D CA -0.351 53.699 54.000 0.083 0.000 0.989 317 D CB 1.287 42.138 40.800 0.086 0.000 1.442 317 D HN 0.516 nan 8.370 nan 0.000 0.537 318 I N -0.846 119.748 120.570 0.041 0.000 2.948 318 I HA 0.284 4.453 4.170 -0.000 0.000 0.290 318 I C 1.443 177.566 176.117 0.010 0.000 1.226 318 I CA 0.080 61.392 61.300 0.021 0.000 1.413 318 I CB 0.436 38.447 38.000 0.018 0.000 1.352 318 I HN 0.392 nan 8.210 nan 0.000 0.597 319 G N 3.802 112.597 108.800 -0.008 0.000 2.469 319 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.219 319 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.219 319 G C 1.345 176.230 174.900 -0.025 0.000 1.150 319 G CA 1.110 46.193 45.100 -0.030 0.000 0.763 319 G HN 0.944 nan 8.290 nan 0.000 0.561 320 N N -0.054 118.641 118.700 -0.009 0.000 2.223 320 N HA -0.111 4.629 4.740 -0.000 0.000 0.185 320 N C 2.064 177.578 175.510 0.006 0.000 1.016 320 N CA 1.705 54.752 53.050 -0.005 0.000 0.863 320 N CB -0.058 38.429 38.487 0.001 0.000 0.983 320 N HN 0.261 nan 8.380 nan 0.000 0.429 321 T N 0.716 115.281 114.554 0.019 0.000 2.809 321 T HA -0.065 4.284 4.350 -0.000 0.000 0.260 321 T C 2.042 176.777 174.700 0.058 0.000 1.039 321 T CA 1.414 63.540 62.100 0.043 0.000 1.141 321 T CB -0.260 68.642 68.868 0.056 0.000 0.869 321 T HN 0.307 nan 8.240 nan 0.000 0.437 322 V N 0.816 120.753 119.914 0.037 0.000 2.626 322 V HA -0.013 4.107 4.120 -0.000 0.000 0.252 322 V C 2.279 178.315 176.094 -0.098 0.000 1.067 322 V CA 1.672 63.975 62.300 0.005 0.000 1.081 322 V CB -0.800 30.984 31.823 -0.064 0.000 0.686 322 V HN 0.342 nan 8.190 nan 0.000 0.468 323 K N 0.907 121.270 120.400 -0.062 0.000 2.063 323 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 323 K C 2.274 178.884 176.600 0.017 0.000 1.048 323 K CA 2.153 58.419 56.287 -0.035 0.000 0.928 323 K CB -0.194 32.283 32.500 -0.038 0.000 0.713 323 K HN 0.560 nan 8.250 nan 0.000 0.442 324 K N 0.205 120.625 120.400 0.033 0.000 2.097 324 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 324 K C 2.245 178.911 176.600 0.110 0.000 1.050 324 K CA 1.450 57.770 56.287 0.053 0.000 0.938 324 K CB 0.006 32.535 32.500 0.047 0.000 0.718 324 K HN 0.282 nan 8.250 nan 0.000 0.442 325 Q N -0.727 119.177 119.800 0.173 0.000 2.297 325 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 325 Q C 1.509 177.791 176.000 0.469 0.000 0.962 325 Q CA 0.962 56.956 55.803 0.320 0.000 0.879 325 Q CB 0.051 29.050 28.738 0.435 0.000 0.947 325 Q HN 0.333 nan 8.270 nan 0.000 0.462 326 Y N 0.874 121.246 120.300 0.121 0.000 2.343 326 Y HA 0.008 4.558 4.550 0.000 0.000 0.294 326 Y C 1.963 177.879 175.900 0.028 0.000 1.122 326 Y CA 1.062 59.189 58.100 0.045 0.000 1.173 326 Y CB 0.193 38.433 38.460 -0.367 0.000 1.077 326 Y HN -0.001 nan 8.280 nan 0.000 0.542 327 E N -0.374 119.809 120.200 -0.027 0.000 2.086 327 E HA 0.130 4.480 4.350 -0.000 0.000 0.190 327 E C 1.206 177.791 176.600 -0.025 0.000 0.975 327 E CA 0.703 57.023 56.400 -0.134 0.000 0.813 327 E CB -0.160 29.473 29.700 -0.111 0.000 0.768 327 E HN 0.456 nan 8.360 nan 0.000 0.457 328 G N -0.909 107.915 108.800 0.041 0.000 3.122 328 G HA2 0.503 4.463 3.960 -0.000 0.000 0.180 328 G HA3 0.503 4.463 3.960 -0.000 0.000 0.180 328 G C 0.260 175.206 174.900 0.077 0.000 1.279 328 G CA -0.177 44.953 45.100 0.051 0.000 0.987 328 G HN 0.495 nan 8.290 nan 0.000 0.589 329 G N -0.852 107.974 108.800 0.044 0.000 2.601 329 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.261 329 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.261 329 G C 1.087 175.985 174.900 -0.003 0.000 1.289 329 G CA 0.553 45.657 45.100 0.006 0.000 0.920 329 G HN 1.352 nan 8.290 nan 0.000 0.571 330 I N -1.009 119.478 120.570 -0.139 0.000 2.394 330 I HA 0.091 4.261 4.170 -0.000 0.000 0.251 330 I C 2.300 178.414 176.117 -0.005 0.000 1.136 330 I CA 1.955 63.147 61.300 -0.180 0.000 1.425 330 I CB -0.128 37.611 38.000 -0.434 0.000 1.079 330 I HN 0.398 nan 8.210 nan 0.000 0.425 331 F N 0.941 120.956 119.950 0.108 0.000 2.530 331 F HA 0.200 4.727 4.527 -0.000 0.000 0.292 331 F C 1.073 177.151 175.800 0.465 0.000 1.109 331 F CA -0.218 57.871 58.000 0.149 0.000 1.450 331 F CB -0.619 38.373 39.000 -0.013 0.000 1.114 331 F HN -0.162 nan 8.300 nan 0.000 0.560 332 K N 0.777 121.434 120.400 0.428 0.000 3.311 332 K HA -0.248 4.072 4.320 -0.000 0.000 0.270 332 K C 1.004 177.673 176.600 0.114 0.000 0.927 332 K CA 0.143 56.592 56.287 0.269 0.000 0.706 332 K CB -1.841 30.828 32.500 0.282 0.000 1.418 332 K HN 0.361 nan 8.250 nan 0.000 0.459 333 I N 0.208 120.783 120.570 0.009 0.000 2.194 333 I HA -0.355 3.815 4.170 -0.000 0.000 0.246 333 I C 2.492 178.167 176.117 -0.737 0.000 1.093 333 I CA 1.909 62.895 61.300 -0.524 0.000 1.355 333 I CB -0.271 37.687 38.000 -0.070 0.000 1.046 333 I HN 0.589 nan 8.210 nan 0.000 0.413 334 A N -0.476 122.047 122.820 -0.494 0.000 2.067 334 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 334 A C 2.385 179.773 177.584 -0.328 0.000 1.158 334 A CA 1.730 53.402 52.037 -0.607 0.000 0.661 334 A CB -0.502 17.871 19.000 -1.044 0.000 0.801 334 A HN 0.388 nan 8.150 nan 0.000 0.452 335 S N -1.260 114.295 115.700 -0.241 0.000 2.481 335 S HA -0.053 4.417 4.470 -0.000 0.000 0.231 335 S C 1.286 175.963 174.600 0.127 0.000 0.996 335 S CA 1.005 59.198 58.200 -0.011 0.000 0.942 335 S CB -0.312 62.962 63.200 0.124 0.000 0.768 335 S HN 1.015 nan 8.310 nan 0.000 0.520 336 W N -0.639 120.720 121.300 0.097 0.000 2.576 336 W HA 0.570 5.229 4.660 -0.001 0.000 0.236 336 W C -0.046 176.551 176.519 0.129 0.000 0.989 336 W CA -0.246 57.164 57.345 0.108 0.000 1.254 336 W CB -0.125 29.408 29.460 0.121 0.000 0.857 336 W HN 0.077 nan 8.180 nan 0.000 0.662 337 A N 2.903 125.624 122.820 -0.164 0.000 2.302 337 A HA 0.243 4.563 4.320 -0.000 0.000 0.295 337 A C 1.007 178.649 177.584 0.097 0.000 1.235 337 A CA 0.002 52.029 52.037 -0.018 0.000 0.876 337 A CB 0.399 19.207 19.000 -0.319 0.000 1.133 337 A HN 0.129 nan 8.150 nan 0.000 0.533 338 D N 1.641 122.139 120.400 0.163 0.000 2.117 338 D HA -0.044 4.595 4.640 -0.000 0.000 0.197 338 D C 0.290 176.637 176.300 0.078 0.000 0.987 338 D CA 1.537 55.613 54.000 0.126 0.000 0.829 338 D CB 0.120 40.992 40.800 0.120 0.000 0.961 338 D HN 0.520 nan 8.370 nan 0.000 0.460 339 L N 0.281 121.556 121.223 0.088 0.000 2.401 339 L HA 0.410 4.750 4.340 -0.000 0.000 0.266 339 L C -0.274 176.685 176.870 0.149 0.000 0.991 339 L CA -0.923 53.906 54.840 -0.018 0.000 0.818 339 L CB 2.731 44.657 42.059 -0.221 0.000 1.321 339 L HN -0.224 nan 8.230 nan 0.000 0.413 340 V N -1.106 118.833 119.914 0.042 0.000 3.158 340 V HA 0.754 4.874 4.120 -0.000 0.000 0.311 340 V C -1.243 174.880 176.094 0.049 0.000 1.181 340 V CA -0.704 61.701 62.300 0.175 0.000 1.054 340 V CB 2.120 34.054 31.823 0.185 0.000 1.085 340 V HN 0.893 nan 8.190 nan 0.000 0.446 341 N N 0.499 119.297 118.700 0.165 0.000 2.380 341 N HA 0.883 5.623 4.740 -0.000 0.000 0.290 341 N C -0.805 174.734 175.510 0.048 0.000 1.236 341 N CA -0.259 52.812 53.050 0.036 0.000 0.780 341 N CB 2.146 40.683 38.487 0.083 0.000 1.438 341 N HN 1.490 nan 8.380 nan 0.000 0.491 342 A N 0.007 122.813 122.820 -0.025 0.000 2.486 342 A HA 0.471 4.791 4.320 -0.000 0.000 0.300 342 A C -1.204 176.359 177.584 -0.036 0.000 1.048 342 A CA -0.721 51.330 52.037 0.024 0.000 0.696 342 A CB 0.874 19.905 19.000 0.052 0.000 1.278 342 A HN 0.733 nan 8.150 nan 0.000 0.405 343 H N 1.479 120.604 119.070 0.091 0.000 2.652 343 H HA 0.226 4.782 4.556 -0.000 0.000 0.349 343 H C 1.438 176.808 175.328 0.070 0.000 1.099 343 H CA 0.955 57.068 56.048 0.108 0.000 1.417 343 H CB 1.745 31.582 29.762 0.125 0.000 1.457 343 H HN 0.627 nan 8.280 nan 0.000 0.568 344 V N 1.173 121.206 119.914 0.198 0.000 3.608 344 V HA -0.040 4.080 4.120 -0.000 0.000 0.269 344 V C 2.078 178.146 176.094 -0.044 0.000 1.245 344 V CA 0.490 62.788 62.300 -0.004 0.000 1.138 344 V CB -0.483 31.256 31.823 -0.139 0.000 0.841 344 V HN 0.472 nan 8.190 nan 0.000 0.451 345 V N 2.277 122.242 119.914 0.086 0.000 2.453 345 V HA -0.121 3.999 4.120 -0.000 0.000 0.252 345 V C 0.407 176.527 176.094 0.044 0.000 1.068 345 V CA 2.946 65.304 62.300 0.096 0.000 1.070 345 V CB -1.062 30.873 31.823 0.187 0.000 0.664 345 V HN 0.636 nan 8.190 nan 0.000 0.461 346 P HA 0.277 nan 4.420 nan 0.000 0.245 346 P C 0.604 177.909 177.300 0.007 0.000 1.212 346 P CA 1.140 64.258 63.100 0.029 0.000 0.774 346 P CB -0.431 31.293 31.700 0.040 0.000 0.999 347 G N 0.191 108.984 108.800 -0.012 0.000 2.796 347 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.571 347 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.571 347 G C 0.915 175.798 174.900 -0.029 0.000 1.370 347 G CA -0.072 45.015 45.100 -0.021 0.000 0.856 347 G HN 0.202 nan 8.290 nan 0.000 0.538 348 S N -0.615 115.072 115.700 -0.021 0.000 2.507 348 S HA 0.131 4.601 4.470 -0.000 0.000 0.235 348 S C 2.514 177.067 174.600 -0.078 0.000 0.988 348 S CA 1.550 59.717 58.200 -0.055 0.000 0.944 348 S CB -0.274 62.962 63.200 0.061 0.000 0.762 348 S HN 2.207 nan 8.310 nan 0.000 0.526 349 G N 1.409 110.190 108.800 -0.032 0.000 2.475 349 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.220 349 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.220 349 G C 1.391 176.258 174.900 -0.056 0.000 1.125 349 G CA 0.822 45.904 45.100 -0.031 0.000 0.755 349 G HN 0.503 nan 8.290 nan 0.000 0.565 350 V N 0.366 120.246 119.914 -0.055 0.000 2.343 350 V HA -0.156 3.963 4.120 -0.000 0.000 0.247 350 V C 2.928 178.959 176.094 -0.106 0.000 1.051 350 V CA 2.060 64.328 62.300 -0.053 0.000 1.036 350 V CB -0.155 31.665 31.823 -0.006 0.000 0.654 350 V HN 0.220 nan 8.190 nan 0.000 0.451 351 V N -0.060 119.762 119.914 -0.153 0.000 2.379 351 V HA -0.205 3.914 4.120 -0.000 0.000 0.245 351 V C 2.433 178.425 176.094 -0.170 0.000 1.044 351 V CA 2.314 64.499 62.300 -0.191 0.000 1.036 351 V CB -0.777 30.784 31.823 -0.437 0.000 0.664 351 V HN 0.571 nan 8.190 nan 0.000 0.453 352 K N 0.455 120.761 120.400 -0.158 0.000 2.057 352 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 352 K C 2.145 178.678 176.600 -0.111 0.000 1.049 352 K CA 1.647 57.888 56.287 -0.077 0.000 0.931 352 K CB -0.538 31.956 32.500 -0.009 0.000 0.714 352 K HN 0.499 nan 8.250 nan 0.000 0.440 353 G N 1.157 109.890 108.800 -0.112 0.000 2.402 353 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 353 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 353 G C 1.486 176.292 174.900 -0.156 0.000 1.162 353 G CA 0.555 45.586 45.100 -0.114 0.000 0.777 353 G HN 0.196 nan 8.290 nan 0.000 0.539 354 L N -0.152 120.941 121.223 -0.217 0.000 2.056 354 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 354 L C 2.955 179.577 176.870 -0.413 0.000 1.078 354 L CA 1.374 56.055 54.840 -0.265 0.000 0.749 354 L CB -0.426 41.432 42.059 -0.335 0.000 0.901 354 L HN 0.298 nan 8.230 nan 0.000 0.433 355 Q N 0.319 119.742 119.800 -0.629 0.000 2.170 355 Q HA -0.232 4.107 4.340 -0.000 0.000 0.203 355 Q C 1.985 177.652 176.000 -0.555 0.000 0.976 355 Q CA 1.451 56.621 55.803 -1.055 0.000 0.858 355 Q CB 0.097 28.526 28.738 -0.515 0.000 0.907 355 Q HN 0.506 nan 8.270 nan 0.000 0.433 356 E N -0.762 119.256 120.200 -0.304 0.000 2.153 356 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 356 E C 1.896 178.391 176.600 -0.176 0.000 0.988 356 E CA 1.344 57.632 56.400 -0.187 0.000 0.811 356 E CB 0.240 29.867 29.700 -0.121 0.000 0.746 356 E HN 0.241 nan 8.360 nan 0.000 0.466 357 V N -0.135 119.674 119.914 -0.175 0.000 2.426 357 V HA -0.036 4.084 4.120 -0.000 0.000 0.242 357 V C 2.226 178.221 176.094 -0.166 0.000 1.036 357 V CA 1.760 63.965 62.300 -0.158 0.000 1.044 357 V CB -0.388 31.337 31.823 -0.165 0.000 0.688 357 V HN 0.336 nan 8.190 nan 0.000 0.462 358 G N -0.855 107.870 108.800 -0.126 0.000 2.453 358 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.215 358 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.215 358 G C 1.602 176.519 174.900 0.028 0.000 1.147 358 G CA 0.344 45.486 45.100 0.070 0.000 0.802 358 G HN 0.347 nan 8.290 nan 0.000 0.535 359 L N 1.175 122.273 121.223 -0.208 0.000 1.990 359 L HA -0.054 4.286 4.340 -0.000 0.000 0.213 359 L C -0.076 176.742 176.870 -0.086 0.000 1.072 359 L CA 1.505 56.316 54.840 -0.049 0.000 0.755 359 L CB -0.596 41.387 42.059 -0.127 0.000 0.889 359 L HN 0.191 nan 8.230 nan 0.000 0.432 360 P HA -0.056 nan 4.420 nan 0.000 0.245 360 P C 1.167 178.315 177.300 -0.253 0.000 1.212 360 P CA 1.002 63.982 63.100 -0.200 0.000 0.774 360 P CB 0.138 31.757 31.700 -0.136 0.000 0.999 361 L N -1.519 119.607 121.223 -0.162 0.000 2.808 361 L HA 0.230 4.570 4.340 -0.000 0.000 0.246 361 L C 0.347 177.255 176.870 0.063 0.000 1.153 361 L CA -0.194 54.606 54.840 -0.067 0.000 0.956 361 L CB -0.625 41.421 42.059 -0.021 0.000 1.270 361 L HN 0.078 nan 8.230 nan 0.000 0.528 362 H N -0.196 118.953 119.070 0.131 0.000 2.862 362 H HA -0.114 4.442 4.556 -0.001 0.000 0.290 362 H C 0.356 175.852 175.328 0.281 0.000 1.211 362 H CA 0.306 56.467 56.048 0.187 0.000 1.140 362 H CB -1.037 28.779 29.762 0.089 0.000 1.341 362 H HN 0.285 nan 8.280 nan 0.000 0.392 363 R N 0.491 121.206 120.500 0.358 0.000 2.577 363 R HA 0.637 4.977 4.340 -0.000 0.000 0.269 363 R C 1.211 177.644 176.300 0.222 0.000 1.084 363 R CA 0.239 56.525 56.100 0.311 0.000 1.163 363 R CB 0.861 31.386 30.300 0.374 0.000 1.100 363 R HN 0.325 nan 8.270 nan 0.000 0.547 364 G N -1.051 107.692 108.800 -0.095 0.000 2.569 364 G HA2 0.512 4.472 3.960 -0.000 0.000 0.300 364 G HA3 0.512 4.472 3.960 -0.000 0.000 0.300 364 G C -1.335 173.124 174.900 -0.736 0.000 1.269 364 G CA -0.337 44.413 45.100 -0.583 0.000 0.959 364 G HN 0.596 nan 8.290 nan 0.000 0.478 365 C N 0.593 119.272 119.300 -1.035 0.000 2.626 365 C HA 0.812 5.272 4.460 -0.000 0.000 0.310 365 C C -0.705 173.920 174.990 -0.607 0.000 1.191 365 C CA -0.736 57.794 59.018 -0.813 0.000 1.517 365 C CB 0.233 27.342 27.740 -1.051 0.000 2.102 365 C HN 0.630 nan 8.230 nan 0.000 0.479 366 L N 5.490 126.428 121.223 -0.475 0.000 2.322 366 L HA 0.578 4.918 4.340 -0.000 0.000 0.281 366 L C -0.495 176.195 176.870 -0.300 0.000 1.014 366 L CA -0.478 54.098 54.840 -0.441 0.000 0.815 366 L CB 1.343 43.127 42.059 -0.458 0.000 1.247 366 L HN 0.495 nan 8.230 nan 0.000 0.421 367 L N 4.153 125.198 121.223 -0.297 0.000 2.307 367 L HA 0.449 4.789 4.340 -0.000 0.000 0.282 367 L C -0.133 176.772 176.870 0.058 0.000 1.051 367 L CA -0.578 54.202 54.840 -0.101 0.000 0.804 367 L CB 1.771 43.789 42.059 -0.068 0.000 1.197 367 L HN 0.512 nan 8.230 nan 0.000 0.431 368 I N 2.999 123.601 120.570 0.053 0.000 2.311 368 I HA 0.074 4.244 4.170 -0.000 0.000 0.297 368 I C 1.100 177.353 176.117 0.228 0.000 1.131 368 I CA 0.178 61.540 61.300 0.104 0.000 1.289 368 I CB 1.131 39.114 38.000 -0.029 0.000 1.446 368 I HN 0.786 nan 8.210 nan 0.000 0.524 369 A N 5.582 128.524 122.820 0.204 0.000 1.984 369 A HA 0.182 4.502 4.320 -0.000 0.000 0.214 369 A C 0.705 178.381 177.584 0.152 0.000 1.173 369 A CA 0.738 52.869 52.037 0.156 0.000 0.673 369 A CB 0.187 19.160 19.000 -0.045 0.000 0.830 369 A HN 0.664 nan 8.150 nan 0.000 0.453 370 E N -1.203 119.066 120.200 0.116 0.000 2.366 370 E HA 0.597 4.947 4.350 -0.000 0.000 0.278 370 E C -1.370 175.273 176.600 0.072 0.000 0.923 370 E CA -0.497 55.946 56.400 0.072 0.000 0.761 370 E CB 1.927 31.649 29.700 0.038 0.000 1.231 370 E HN 0.276 nan 8.360 nan 0.000 0.443 371 M N 0.728 120.352 119.600 0.040 0.000 2.724 371 M HA 0.266 4.745 4.480 -0.000 0.000 0.310 371 M C 0.788 177.092 176.300 0.008 0.000 1.217 371 M CA -0.668 54.655 55.300 0.037 0.000 0.894 371 M CB 1.907 34.530 32.600 0.038 0.000 1.719 371 M HN 0.613 nan 8.290 nan 0.000 0.479 372 S N -1.166 114.535 115.700 0.000 0.000 2.558 372 S HA 0.083 4.553 4.470 -0.000 0.000 0.217 372 S C 0.527 175.089 174.600 -0.062 0.000 0.975 372 S CA -0.265 57.919 58.200 -0.028 0.000 0.912 372 S CB -0.406 62.773 63.200 -0.035 0.000 0.776 372 S HN 0.700 nan 8.310 nan 0.000 0.526 373 S N 1.272 116.940 115.700 -0.054 0.000 2.616 373 S HA 0.487 4.957 4.470 -0.000 0.000 0.277 373 S C -0.105 174.459 174.600 -0.060 0.000 1.234 373 S CA -0.650 57.509 58.200 -0.068 0.000 1.028 373 S CB 0.707 63.873 63.200 -0.057 0.000 0.988 373 S HN 0.182 nan 8.310 nan 0.000 0.522 374 T N 2.048 116.564 114.554 -0.063 0.000 2.867 374 T HA 0.458 4.807 4.350 -0.000 0.000 0.297 374 T C 1.437 176.107 174.700 -0.049 0.000 0.989 374 T CA 0.970 63.039 62.100 -0.051 0.000 1.159 374 T CB -0.088 68.752 68.868 -0.047 0.000 0.928 374 T HN 1.530 nan 8.240 nan 0.000 0.538 375 G N 2.935 111.707 108.800 -0.048 0.000 2.157 375 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.248 375 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.248 375 G C 0.446 175.305 174.900 -0.068 0.000 0.979 375 G CA 0.184 45.253 45.100 -0.052 0.000 0.650 375 G HN 1.008 nan 8.290 nan 0.000 0.529 376 S N -0.361 115.297 115.700 -0.071 0.000 2.593 376 S HA 0.224 4.694 4.470 -0.000 0.000 0.300 376 S C 1.686 176.211 174.600 -0.126 0.000 1.267 376 S CA 0.414 58.557 58.200 -0.095 0.000 1.065 376 S CB 0.173 63.328 63.200 -0.076 0.000 0.807 376 S HN 0.553 nan 8.310 nan 0.000 0.499 377 L N 3.889 124.995 121.223 -0.195 0.000 2.592 377 L HA 0.244 4.584 4.340 -0.000 0.000 0.227 377 L C 1.469 178.089 176.870 -0.416 0.000 1.127 377 L CA 0.066 54.755 54.840 -0.251 0.000 0.884 377 L CB -0.395 41.510 42.059 -0.256 0.000 1.065 377 L HN 0.753 nan 8.230 nan 0.000 0.457 378 A N 1.241 123.820 122.820 -0.403 0.000 3.056 378 A HA 0.421 4.741 4.320 -0.000 0.000 0.274 378 A C 0.518 178.061 177.584 -0.067 0.000 1.661 378 A CA -0.029 51.767 52.037 -0.401 0.000 1.363 378 A CB -0.857 18.028 19.000 -0.190 0.000 1.139 378 A HN 0.331 nan 8.150 nan 0.000 0.598 379 T N -3.359 111.178 114.554 -0.029 0.000 2.865 379 T HA 0.754 5.104 4.350 -0.000 0.000 0.294 379 T C 0.868 175.611 174.700 0.071 0.000 1.119 379 T CA 0.219 62.332 62.100 0.022 0.000 1.007 379 T CB 1.139 69.999 68.868 -0.014 0.000 1.225 379 T HN 1.959 nan 8.240 nan 0.000 0.515 380 G N 1.545 110.371 108.800 0.043 0.000 2.660 380 G HA2 -0.357 3.602 3.960 -0.000 0.000 0.321 380 G HA3 -0.357 3.602 3.960 -0.000 0.000 0.321 380 G C 0.593 175.530 174.900 0.061 0.000 1.246 380 G CA 1.007 46.133 45.100 0.042 0.000 1.000 380 G HN 0.839 nan 8.290 nan 0.000 0.550 381 D N -0.634 119.807 120.400 0.068 0.000 2.218 381 D HA -0.014 4.626 4.640 -0.000 0.000 0.204 381 D C 1.864 178.214 176.300 0.084 0.000 0.976 381 D CA 1.599 55.635 54.000 0.060 0.000 0.853 381 D CB -0.198 40.633 40.800 0.051 0.000 0.939 381 D HN 0.472 nan 8.370 nan 0.000 0.481 382 Y N 1.408 121.707 120.300 -0.001 0.000 2.163 382 Y HA -0.227 4.323 4.550 -0.000 0.000 0.288 382 Y C 2.352 178.253 175.900 0.003 0.000 1.136 382 Y CA 1.792 59.895 58.100 0.006 0.000 1.147 382 Y CB -0.255 38.208 38.460 0.007 0.000 0.987 382 Y HN -0.116 nan 8.280 nan 0.000 0.509 383 T N 0.669 115.363 114.554 0.233 0.000 2.720 383 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 383 T C 1.861 176.554 174.700 -0.012 0.000 1.037 383 T CA 1.754 63.915 62.100 0.102 0.000 1.144 383 T CB -0.252 68.647 68.868 0.053 0.000 0.864 383 T HN 0.330 nan 8.240 nan 0.000 0.444 384 R N 0.784 121.281 120.500 -0.004 0.000 2.096 384 R HA 0.030 4.370 4.340 -0.000 0.000 0.235 384 R C 2.824 179.106 176.300 -0.030 0.000 1.127 384 R CA 1.229 57.316 56.100 -0.022 0.000 0.968 384 R CB -0.449 29.849 30.300 -0.004 0.000 0.861 384 R HN 0.377 nan 8.270 nan 0.000 0.440 385 A N 1.123 123.911 122.820 -0.053 0.000 1.933 385 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 385 A C 2.336 179.876 177.584 -0.074 0.000 1.175 385 A CA 1.643 53.632 52.037 -0.080 0.000 0.628 385 A CB -0.517 18.388 19.000 -0.159 0.000 0.814 385 A HN 0.398 nan 8.150 nan 0.000 0.444 386 A N -0.590 122.176 122.820 -0.090 0.000 1.930 386 A HA 0.032 4.351 4.320 -0.000 0.000 0.217 386 A C 2.200 179.845 177.584 0.101 0.000 1.175 386 A CA 1.700 53.730 52.037 -0.012 0.000 0.627 386 A CB -0.814 18.204 19.000 0.029 0.000 0.815 386 A HN 0.374 nan 8.150 nan 0.000 0.443 387 V N -0.095 119.833 119.914 0.022 0.000 2.358 387 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 387 V C 2.618 178.780 176.094 0.114 0.000 1.047 387 V CA 2.220 64.549 62.300 0.049 0.000 1.035 387 V CB -0.795 30.963 31.823 -0.108 0.000 0.658 387 V HN 0.663 nan 8.190 nan 0.000 0.452 388 R N -0.326 120.217 120.500 0.071 0.000 2.081 388 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 388 R C 2.355 178.722 176.300 0.112 0.000 1.131 388 R CA 1.991 58.140 56.100 0.083 0.000 0.960 388 R CB -0.278 30.051 30.300 0.048 0.000 0.856 388 R HN 0.471 nan 8.270 nan 0.000 0.436 389 M N -0.159 119.502 119.600 0.101 0.000 2.159 389 M HA -0.116 4.363 4.480 -0.000 0.000 0.263 389 M C 2.089 178.514 176.300 0.209 0.000 1.063 389 M CA 1.915 57.306 55.300 0.152 0.000 1.110 389 M CB -0.047 32.584 32.600 0.051 0.000 1.374 389 M HN 0.331 nan 8.290 nan 0.000 0.411 390 A N 0.098 122.975 122.820 0.095 0.000 1.902 390 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 390 A C 1.824 179.524 177.584 0.195 0.000 1.181 390 A CA 1.928 53.946 52.037 -0.032 0.000 0.623 390 A CB -0.790 17.912 19.000 -0.497 0.000 0.818 390 A HN 0.640 nan 8.150 nan 0.000 0.443 391 E N -0.328 120.022 120.200 0.250 0.000 2.110 391 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 391 E C 1.740 178.453 176.600 0.188 0.000 0.988 391 E CA 1.321 57.917 56.400 0.326 0.000 0.804 391 E CB -0.116 29.731 29.700 0.245 0.000 0.745 391 E HN 0.721 nan 8.360 nan 0.000 0.458 392 E N -0.546 119.731 120.200 0.128 0.000 2.481 392 E HA -0.049 4.301 4.350 -0.000 0.000 0.195 392 E C 0.127 176.553 176.600 -0.291 0.000 1.047 392 E CA 0.415 56.780 56.400 -0.057 0.000 0.867 392 E CB 0.243 29.894 29.700 -0.081 0.000 0.858 392 E HN 0.338 nan 8.360 nan 0.000 0.513 393 H N -1.276 117.855 119.070 0.102 0.000 2.676 393 H HA 0.095 4.651 4.556 -0.000 0.000 0.238 393 H C 1.007 176.422 175.328 0.144 0.000 1.276 393 H CA -0.075 56.040 56.048 0.111 0.000 0.983 393 H CB 0.591 30.414 29.762 0.102 0.000 2.000 393 H HN 0.020 nan 8.280 nan 0.000 0.584 394 S N -0.698 115.124 115.700 0.204 0.000 2.555 394 S HA -0.097 4.372 4.470 -0.000 0.000 0.230 394 S C 1.479 176.195 174.600 0.193 0.000 0.978 394 S CA 0.638 58.960 58.200 0.203 0.000 0.934 394 S CB 0.182 63.452 63.200 0.117 0.000 0.766 394 S HN 0.491 nan 8.310 nan 0.000 0.533 395 E N -0.658 119.670 120.200 0.213 0.000 2.427 395 E HA 0.096 4.446 4.350 -0.000 0.000 0.196 395 E C 0.951 177.811 176.600 0.433 0.000 1.028 395 E CA 0.533 57.088 56.400 0.259 0.000 0.864 395 E CB 0.028 29.829 29.700 0.168 0.000 0.813 395 E HN 0.714 nan 8.360 nan 0.000 0.514 396 F N -0.473 119.568 119.950 0.152 0.000 2.671 396 F HA 0.153 4.680 4.527 -0.000 0.000 0.303 396 F C 0.245 175.976 175.800 -0.116 0.000 0.935 396 F CA -0.069 57.955 58.000 0.040 0.000 1.136 396 F CB 0.788 39.814 39.000 0.044 0.000 0.929 396 F HN -0.381 nan 8.300 nan 0.000 0.659 397 V N 3.635 123.468 119.914 -0.135 0.000 2.455 397 V HA 0.163 4.282 4.120 -0.000 0.000 0.273 397 V C 1.123 177.104 176.094 -0.190 0.000 1.045 397 V CA 0.421 62.539 62.300 -0.302 0.000 0.976 397 V CB 0.806 32.514 31.823 -0.192 0.000 0.993 397 V HN 0.244 nan 8.190 nan 0.000 0.475 398 V N 2.128 121.830 119.914 -0.354 0.000 3.578 398 V HA 0.815 4.935 4.120 -0.000 0.000 0.290 398 V C 0.676 176.677 176.094 -0.155 0.000 1.376 398 V CA 0.896 63.076 62.300 -0.200 0.000 1.083 398 V CB -0.118 31.508 31.823 -0.330 0.000 0.911 398 V HN 1.041 nan 8.190 nan 0.000 0.433 399 G N -0.033 108.462 108.800 -0.509 0.000 2.367 399 G HA2 0.441 4.401 3.960 -0.000 0.000 0.272 399 G HA3 0.441 4.401 3.960 -0.000 0.000 0.272 399 G C -1.798 172.384 174.900 -1.197 0.000 1.271 399 G CA -0.478 44.118 45.100 -0.840 0.000 0.893 399 G HN 0.183 nan 8.290 nan 0.000 0.485 400 F N -0.327 119.422 119.950 -0.335 0.000 2.599 400 F HA 0.681 5.208 4.527 -0.000 0.000 0.311 400 F C -0.146 175.570 175.800 -0.140 0.000 1.076 400 F CA -1.066 56.793 58.000 -0.234 0.000 0.937 400 F CB 2.024 40.911 39.000 -0.188 0.000 1.282 400 F HN 0.192 nan 8.300 nan 0.000 0.460 401 I N 2.503 123.141 120.570 0.113 0.000 2.325 401 I HA 0.481 4.650 4.170 -0.000 0.000 0.291 401 I C 0.053 176.263 176.117 0.156 0.000 1.019 401 I CA -0.086 61.282 61.300 0.113 0.000 1.302 401 I CB 0.383 38.434 38.000 0.085 0.000 1.401 401 I HN 0.713 nan 8.210 nan 0.000 0.485 402 S N 3.126 118.917 115.700 0.152 0.000 2.615 402 S HA 0.623 5.092 4.470 -0.000 0.000 0.269 402 S C 0.311 174.967 174.600 0.095 0.000 1.161 402 S CA -0.255 58.015 58.200 0.118 0.000 0.817 402 S CB 1.447 64.722 63.200 0.125 0.000 1.131 402 S HN 0.625 nan 8.310 nan 0.000 0.467 403 G N -0.240 108.593 108.800 0.056 0.000 2.887 403 G HA2 0.511 4.471 3.960 -0.000 0.000 0.211 403 G HA3 0.511 4.471 3.960 -0.000 0.000 0.211 403 G C 0.082 174.999 174.900 0.029 0.000 1.152 403 G CA 0.179 45.305 45.100 0.045 0.000 0.769 403 G HN 0.835 nan 8.290 nan 0.000 0.541 404 S N -1.675 114.029 115.700 0.005 0.000 2.643 404 S HA 0.455 4.925 4.470 -0.000 0.000 0.270 404 S C -0.785 173.715 174.600 -0.166 0.000 1.166 404 S CA -0.906 57.262 58.200 -0.053 0.000 0.815 404 S CB 1.926 65.093 63.200 -0.054 0.000 1.139 404 S HN 0.315 nan 8.310 nan 0.000 0.472 405 R N 1.183 121.510 120.500 -0.289 0.000 2.484 405 R HA 0.262 4.602 4.340 -0.000 0.000 0.293 405 R C 0.708 176.818 176.300 -0.316 0.000 1.023 405 R CA 0.242 55.979 56.100 -0.605 0.000 1.037 405 R CB 0.112 30.185 30.300 -0.379 0.000 0.951 405 R HN 0.557 nan 8.270 nan 0.000 0.418 406 V N -0.032 119.744 119.914 -0.231 0.000 3.612 406 V HA 0.276 4.396 4.120 -0.000 0.000 0.268 406 V C 0.250 176.291 176.094 -0.088 0.000 1.365 406 V CA 0.243 62.445 62.300 -0.163 0.000 1.044 406 V CB 0.823 32.440 31.823 -0.343 0.000 0.820 406 V HN 0.509 nan 8.190 nan 0.000 0.444 407 S N -0.048 115.746 115.700 0.157 0.000 2.526 407 S HA 0.658 5.128 4.470 -0.000 0.000 0.293 407 S C 0.222 174.998 174.600 0.293 0.000 1.092 407 S CA -0.624 57.728 58.200 0.253 0.000 0.980 407 S CB 1.892 65.372 63.200 0.465 0.000 1.048 407 S HN 0.140 nan 8.310 nan 0.000 0.483 408 M N 2.534 122.259 119.600 0.210 0.000 2.495 408 M HA 0.237 4.717 4.480 -0.000 0.000 0.237 408 M C 0.034 176.439 176.300 0.176 0.000 1.131 408 M CA 0.478 55.871 55.300 0.155 0.000 1.032 408 M CB -0.907 31.747 32.600 0.090 0.000 1.513 408 M HN 0.527 nan 8.290 nan 0.000 0.488 409 K N 2.082 122.629 120.400 0.245 0.000 2.316 409 K HA 0.128 4.448 4.320 -0.000 0.000 0.289 409 K C -1.558 175.133 176.600 0.151 0.000 1.070 409 K CA -1.217 55.166 56.287 0.160 0.000 0.928 409 K CB 0.857 33.423 32.500 0.110 0.000 1.039 409 K HN -0.027 nan 8.250 nan 0.000 0.480 410 P HA -0.084 nan 4.420 nan 0.000 0.237 410 P C 0.035 177.379 177.300 0.074 0.000 1.178 410 P CA 0.869 64.040 63.100 0.119 0.000 0.766 410 P CB 0.437 32.191 31.700 0.090 0.000 0.876 411 E N -0.596 119.567 120.200 -0.061 0.000 2.274 411 E HA 0.031 4.381 4.350 -0.000 0.000 0.194 411 E C 0.384 176.897 176.600 -0.144 0.000 0.996 411 E CA 0.415 56.723 56.400 -0.154 0.000 0.840 411 E CB -0.516 28.997 29.700 -0.312 0.000 0.772 411 E HN 0.356 nan 8.360 nan 0.000 0.491 412 F N 0.636 120.600 119.950 0.025 0.000 2.410 412 F HA 0.280 4.806 4.527 -0.000 0.000 0.348 412 F C 0.259 176.002 175.800 -0.096 0.000 1.106 412 F CA -1.080 56.870 58.000 -0.084 0.000 1.163 412 F CB 0.726 39.700 39.000 -0.043 0.000 1.129 412 F HN -0.214 nan 8.300 nan 0.000 0.516 413 L N 3.754 125.001 121.223 0.039 0.000 2.350 413 L HA 0.334 4.674 4.340 -0.000 0.000 0.275 413 L C -0.791 175.993 176.870 -0.145 0.000 1.099 413 L CA -0.509 54.319 54.840 -0.020 0.000 0.808 413 L CB 0.681 42.696 42.059 -0.073 0.000 1.149 413 L HN 0.552 nan 8.230 nan 0.000 0.442 414 H N 3.104 122.269 119.070 0.158 0.000 2.539 414 H HA 0.556 5.112 4.556 -0.000 0.000 0.332 414 H C -1.089 174.293 175.328 0.091 0.000 1.031 414 H CA -0.508 55.638 56.048 0.163 0.000 1.206 414 H CB 1.350 31.219 29.762 0.179 0.000 1.446 414 H HN 0.250 nan 8.280 nan 0.000 0.496 415 L N 3.109 124.423 121.223 0.152 0.000 2.313 415 L HA 0.444 4.784 4.340 -0.000 0.000 0.283 415 L C -0.063 176.882 176.870 0.125 0.000 1.013 415 L CA -0.231 54.667 54.840 0.097 0.000 0.816 415 L CB 1.887 43.957 42.059 0.018 0.000 1.236 415 L HN 0.637 nan 8.230 nan 0.000 0.419 416 T N 4.599 119.225 114.554 0.121 0.000 2.833 416 T HA 0.514 4.863 4.350 -0.000 0.000 0.297 416 T C -2.584 172.178 174.700 0.104 0.000 1.015 416 T CA -1.084 61.084 62.100 0.114 0.000 0.963 416 T CB 1.689 70.626 68.868 0.114 0.000 0.955 416 T HN 0.283 nan 8.240 nan 0.000 0.449 417 P HA 0.488 nan 4.420 nan 0.000 0.284 417 P C 0.466 177.822 177.300 0.094 0.000 1.292 417 P CA -0.190 62.963 63.100 0.090 0.000 0.800 417 P CB 0.579 32.324 31.700 0.075 0.000 1.188 418 G N -1.659 107.211 108.800 0.117 0.000 2.326 418 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.286 418 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.286 418 G C -0.539 174.552 174.900 0.318 0.000 1.096 418 G CA -0.210 44.966 45.100 0.127 0.000 1.003 418 G HN 0.468 nan 8.290 nan 0.000 0.503 419 V N 0.421 120.555 119.914 0.368 0.000 2.487 419 V HA 0.761 4.880 4.120 -0.000 0.000 0.298 419 V C 0.162 176.332 176.094 0.128 0.000 1.028 419 V CA -0.510 61.943 62.300 0.256 0.000 0.860 419 V CB 1.861 33.778 31.823 0.155 0.000 0.991 419 V HN 0.570 nan 8.190 nan 0.000 0.427 420 Q N 2.363 122.235 119.800 0.121 0.000 2.462 420 Q HA 0.499 4.839 4.340 -0.000 0.000 0.285 420 Q C 0.318 176.409 176.000 0.152 0.000 1.035 420 Q CA -0.865 54.986 55.803 0.080 0.000 0.799 420 Q CB 2.963 31.477 28.738 -0.373 0.000 1.452 420 Q HN 0.549 nan 8.270 nan 0.000 0.404 421 L N 0.223 121.508 121.223 0.103 0.000 2.093 421 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 421 L C 0.459 177.318 176.870 -0.018 0.000 1.085 421 L CA 1.189 55.994 54.840 -0.060 0.000 0.755 421 L CB 0.044 41.961 42.059 -0.236 0.000 0.904 421 L HN 0.493 nan 8.230 nan 0.000 0.435 422 E N 0.221 120.416 120.200 -0.010 0.000 2.222 422 E HA 0.411 4.760 4.350 -0.000 0.000 0.272 422 E C -0.343 176.278 176.600 0.034 0.000 0.982 422 E CA -0.389 56.012 56.400 0.002 0.000 0.842 422 E CB 1.625 31.319 29.700 -0.010 0.000 1.144 422 E HN 0.039 nan 8.360 nan 0.000 0.397 423 A N 1.242 124.090 122.820 0.047 0.000 2.462 423 A HA 0.535 4.855 4.320 -0.000 0.000 0.243 423 A C 0.687 178.330 177.584 0.099 0.000 1.076 423 A CA 1.001 53.083 52.037 0.076 0.000 0.773 423 A CB 0.083 19.115 19.000 0.053 0.000 1.010 423 A HN 0.692 nan 8.150 nan 0.000 0.493 424 G N 0.019 108.911 108.800 0.154 0.000 2.373 424 G HA2 0.605 4.565 3.960 -0.000 0.000 0.250 424 G HA3 0.605 4.565 3.960 -0.000 0.000 0.250 424 G C -0.226 174.821 174.900 0.245 0.000 1.304 424 G CA 0.155 45.361 45.100 0.176 0.000 0.948 424 G HN 2.181 nan 8.290 nan 0.000 0.474 425 G N -0.920 108.031 108.800 0.252 0.000 2.554 425 G HA2 0.717 4.677 3.960 -0.000 0.000 0.306 425 G HA3 0.717 4.677 3.960 -0.000 0.000 0.306 425 G C -1.564 173.430 174.900 0.157 0.000 1.320 425 G CA 0.888 46.045 45.100 0.095 0.000 0.800 425 G HN 1.365 nan 8.290 nan 0.000 0.481 426 D N -2.073 118.343 120.400 0.027 0.000 2.650 426 D HA 0.286 4.926 4.640 -0.000 0.000 0.255 426 D C 0.624 176.932 176.300 0.013 0.000 1.135 426 D CA -0.616 53.419 54.000 0.058 0.000 1.099 426 D CB 0.669 41.509 40.800 0.067 0.000 1.273 426 D HN 0.371 nan 8.370 nan 0.000 0.628 427 N N -0.489 118.219 118.700 0.014 0.000 2.322 427 N HA 0.013 4.753 4.740 -0.000 0.000 0.194 427 N C 0.097 175.601 175.510 -0.010 0.000 1.126 427 N CA -0.007 53.045 53.050 0.003 0.000 0.845 427 N CB 0.043 38.535 38.487 0.008 0.000 0.976 427 N HN 0.452 nan 8.380 nan 0.000 0.475 428 L N -0.386 120.826 121.223 -0.019 0.000 3.313 428 L HA 0.368 4.707 4.340 -0.000 0.000 0.320 428 L C 0.808 177.652 176.870 -0.044 0.000 1.304 428 L CA -0.121 54.702 54.840 -0.028 0.000 0.920 428 L CB 0.572 42.617 42.059 -0.024 0.000 1.357 428 L HN 0.217 nan 8.230 nan 0.000 0.602 429 G N 0.113 108.882 108.800 -0.052 0.000 2.179 429 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.260 429 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.260 429 G C 0.248 175.085 174.900 -0.105 0.000 0.977 429 G CA 0.310 45.370 45.100 -0.066 0.000 0.641 429 G HN 0.422 nan 8.290 nan 0.000 0.533 430 Q N 0.900 120.614 119.800 -0.143 0.000 2.337 430 Q HA 0.562 4.901 4.340 -0.000 0.000 0.270 430 Q C 0.277 176.061 176.000 -0.360 0.000 1.002 430 Q CA 0.583 56.225 55.803 -0.269 0.000 0.888 430 Q CB 0.326 28.863 28.738 -0.335 0.000 1.222 430 Q HN 0.584 nan 8.270 nan 0.000 0.400 431 Q N 2.883 122.455 119.800 -0.379 0.000 2.353 431 Q HA 0.407 4.747 4.340 -0.000 0.000 0.268 431 Q C -1.336 174.444 176.000 -0.368 0.000 1.045 431 Q CA -0.725 54.899 55.803 -0.298 0.000 0.811 431 Q CB 1.623 30.286 28.738 -0.125 0.000 1.305 431 Q HN 0.588 nan 8.270 nan 0.000 0.447 432 Y N 0.989 121.305 120.300 0.026 0.000 2.409 432 Y HA 0.429 4.978 4.550 -0.000 0.000 0.339 432 Y C -0.211 175.713 175.900 0.040 0.000 1.033 432 Y CA -0.754 57.368 58.100 0.037 0.000 1.094 432 Y CB 1.625 40.112 38.460 0.045 0.000 1.210 432 Y HN 0.603 nan 8.280 nan 0.000 0.456 433 N N -0.467 118.375 118.700 0.237 0.000 2.321 433 N HA 0.553 5.293 4.740 -0.000 0.000 0.290 433 N C -1.209 174.394 175.510 0.155 0.000 1.212 433 N CA -0.987 52.154 53.050 0.152 0.000 0.767 433 N CB 1.633 40.182 38.487 0.103 0.000 1.494 433 N HN 0.567 nan 8.380 nan 0.000 0.479 434 S N 0.019 115.788 115.700 0.114 0.000 2.632 434 S HA 0.367 4.837 4.470 -0.000 0.000 0.267 434 S C -1.909 172.760 174.600 0.116 0.000 1.276 434 S CA -0.923 57.341 58.200 0.108 0.000 0.998 434 S CB 1.597 64.836 63.200 0.064 0.000 0.953 434 S HN 0.300 nan 8.310 nan 0.000 0.547 435 P HA -0.125 nan 4.420 nan 0.000 0.216 435 P C 1.667 179.029 177.300 0.104 0.000 1.150 435 P CA 1.175 64.359 63.100 0.140 0.000 0.837 435 P CB 0.009 31.804 31.700 0.157 0.000 0.786 436 Q N -0.122 119.722 119.800 0.073 0.000 2.084 436 Q HA -0.250 4.089 4.340 -0.000 0.000 0.202 436 Q C 2.189 178.217 176.000 0.047 0.000 0.978 436 Q CA 1.643 57.477 55.803 0.052 0.000 0.844 436 Q CB -0.259 28.497 28.738 0.031 0.000 0.898 436 Q HN 0.067 nan 8.270 nan 0.000 0.426 437 E N -0.187 120.044 120.200 0.051 0.000 2.047 437 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 437 E C 1.883 178.513 176.600 0.049 0.000 0.987 437 E CA 1.799 58.224 56.400 0.043 0.000 0.799 437 E CB -0.197 29.531 29.700 0.047 0.000 0.752 437 E HN 0.350 nan 8.360 nan 0.000 0.449 438 V N -1.058 118.898 119.914 0.071 0.000 2.488 438 V HA -0.054 4.066 4.120 -0.000 0.000 0.246 438 V C 2.092 178.236 176.094 0.083 0.000 1.046 438 V CA 1.210 63.555 62.300 0.076 0.000 1.053 438 V CB -0.363 31.518 31.823 0.096 0.000 0.679 438 V HN 0.195 nan 8.190 nan 0.000 0.458 439 I N 1.742 122.374 120.570 0.103 0.000 2.429 439 I HA 0.163 4.333 4.170 -0.000 0.000 0.247 439 I C 2.692 178.857 176.117 0.080 0.000 1.099 439 I CA 1.624 63.005 61.300 0.135 0.000 1.422 439 I CB -1.819 36.294 38.000 0.188 0.000 1.112 439 I HN 0.416 nan 8.210 nan 0.000 0.430 440 G N 1.210 110.038 108.800 0.045 0.000 2.404 440 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.213 440 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.213 440 G C 1.700 176.589 174.900 -0.019 0.000 1.189 440 G CA 0.353 45.451 45.100 -0.004 0.000 0.796 440 G HN 0.170 nan 8.290 nan 0.000 0.532 441 K N 0.341 120.740 120.400 -0.003 0.000 2.128 441 K HA 0.170 4.489 4.320 -0.000 0.000 0.202 441 K C 2.368 178.959 176.600 -0.014 0.000 1.050 441 K CA 0.426 56.707 56.287 -0.011 0.000 0.966 441 K CB -0.153 32.346 32.500 -0.002 0.000 0.759 441 K HN 0.202 nan 8.250 nan 0.000 0.454 442 R N -0.295 120.203 120.500 -0.003 0.000 2.300 442 R HA 0.107 4.447 4.340 -0.000 0.000 0.199 442 R C 0.609 176.889 176.300 -0.034 0.000 0.920 442 R CA 0.582 56.673 56.100 -0.014 0.000 1.046 442 R CB 0.350 30.649 30.300 0.000 0.000 0.984 442 R HN 0.336 nan 8.270 nan 0.000 0.493 443 G N 1.369 110.159 108.800 -0.017 0.000 2.147 443 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.244 443 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.244 443 G C 0.145 175.043 174.900 -0.003 0.000 1.005 443 G CA 0.532 45.619 45.100 -0.021 0.000 0.713 443 G HN 0.348 nan 8.290 nan 0.000 0.515 444 S N -1.168 114.559 115.700 0.045 0.000 2.634 444 S HA 0.497 4.967 4.470 -0.000 0.000 0.261 444 S C 1.195 175.950 174.600 0.258 0.000 1.271 444 S CA 0.414 58.685 58.200 0.118 0.000 0.985 444 S CB 0.672 63.947 63.200 0.125 0.000 0.968 444 S HN 0.232 nan 8.310 nan 0.000 0.568 445 D N 0.131 120.703 120.400 0.287 0.000 2.525 445 D HA 0.329 4.969 4.640 -0.000 0.000 0.248 445 D C -0.067 176.329 176.300 0.160 0.000 1.000 445 D CA 0.692 54.867 54.000 0.293 0.000 0.923 445 D CB 0.330 41.287 40.800 0.263 0.000 1.101 445 D HN 0.388 nan 8.370 nan 0.000 0.493 446 I N 1.844 122.484 120.570 0.117 0.000 2.582 446 I HA 0.279 4.449 4.170 -0.000 0.000 0.292 446 I C -0.513 175.663 176.117 0.098 0.000 1.066 446 I CA -1.021 60.317 61.300 0.063 0.000 1.053 446 I CB 2.829 40.825 38.000 -0.007 0.000 1.241 446 I HN -0.158 nan 8.210 nan 0.000 0.421 447 I N 4.210 124.841 120.570 0.102 0.000 2.385 447 I HA 0.572 4.742 4.170 -0.000 0.000 0.294 447 I C -0.804 175.348 176.117 0.058 0.000 0.988 447 I CA -0.428 60.931 61.300 0.099 0.000 1.265 447 I CB 1.318 39.396 38.000 0.129 0.000 1.388 447 I HN 0.377 nan 8.210 nan 0.000 0.480 448 I N 6.572 127.174 120.570 0.053 0.000 2.330 448 I HA 0.419 4.589 4.170 -0.000 0.000 0.289 448 I C -0.710 175.393 176.117 -0.023 0.000 1.001 448 I CA -0.774 60.540 61.300 0.024 0.000 1.193 448 I CB 1.755 39.793 38.000 0.063 0.000 1.345 448 I HN 0.387 nan 8.210 nan 0.000 0.461 449 V N 5.807 125.657 119.914 -0.107 0.000 2.483 449 V HA 0.515 4.634 4.120 -0.000 0.000 0.297 449 V C 0.576 176.557 176.094 -0.189 0.000 1.027 449 V CA -0.342 61.823 62.300 -0.224 0.000 0.855 449 V CB 1.291 32.791 31.823 -0.539 0.000 0.995 449 V HN 0.935 nan 8.190 nan 0.000 0.424 450 G N 3.349 112.074 108.800 -0.126 0.000 2.543 450 G HA2 0.091 4.051 3.960 -0.000 0.000 0.221 450 G HA3 0.091 4.051 3.960 -0.000 0.000 0.221 450 G C 1.123 175.962 174.900 -0.101 0.000 1.902 450 G CA -0.116 44.932 45.100 -0.087 0.000 0.838 450 G HN 0.549 nan 8.290 nan 0.000 0.650 451 R N 0.309 120.776 120.500 -0.056 0.000 2.117 451 R HA -0.068 4.271 4.340 -0.000 0.000 0.243 451 R C 2.660 178.904 176.300 -0.094 0.000 1.143 451 R CA 1.183 57.252 56.100 -0.052 0.000 0.968 451 R CB -0.571 29.729 30.300 -0.001 0.000 0.863 451 R HN 0.400 nan 8.270 nan 0.000 0.444 452 G N 0.525 109.220 108.800 -0.174 0.000 2.462 452 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.220 452 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.220 452 G C 1.333 176.203 174.900 -0.050 0.000 1.121 452 G CA 0.792 45.805 45.100 -0.144 0.000 0.758 452 G HN 0.225 nan 8.290 nan 0.000 0.559 453 I N 0.002 120.482 120.570 -0.149 0.000 2.681 453 I HA 0.093 4.263 4.170 -0.000 0.000 0.247 453 I C 2.291 178.384 176.117 -0.040 0.000 1.091 453 I CA -0.071 61.189 61.300 -0.067 0.000 1.442 453 I CB 0.009 37.934 38.000 -0.125 0.000 1.219 453 I HN -0.041 nan 8.210 nan 0.000 0.451 454 I N 1.130 121.664 120.570 -0.060 0.000 2.361 454 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 454 I C 2.703 178.805 176.117 -0.024 0.000 1.133 454 I CA 1.796 63.071 61.300 -0.042 0.000 1.413 454 I CB -1.299 36.675 38.000 -0.043 0.000 1.073 454 I HN 0.316 nan 8.210 nan 0.000 0.424 455 S N 0.697 116.384 115.700 -0.022 0.000 2.496 455 S HA 0.206 4.676 4.470 -0.000 0.000 0.224 455 S C 1.303 175.900 174.600 -0.004 0.000 0.996 455 S CA 0.078 58.271 58.200 -0.011 0.000 0.927 455 S CB -0.318 62.876 63.200 -0.011 0.000 0.774 455 S HN 0.301 nan 8.310 nan 0.000 0.524 456 A N 1.206 124.027 122.820 0.002 0.000 2.466 456 A HA 0.710 5.030 4.320 -0.000 0.000 0.238 456 A C 1.659 179.245 177.584 0.004 0.000 1.074 456 A CA 0.180 52.223 52.037 0.010 0.000 0.774 456 A CB -0.332 18.684 19.000 0.028 0.000 1.015 456 A HN 0.732 nan 8.150 nan 0.000 0.498 457 A N 0.819 123.641 122.820 0.003 0.000 1.858 457 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 457 A C 1.044 178.628 177.584 -0.000 0.000 1.190 457 A CA 1.961 53.998 52.037 0.000 0.000 0.617 457 A CB -0.304 18.696 19.000 0.000 0.000 0.827 457 A HN 0.805 nan 8.150 nan 0.000 0.443 458 D N -1.540 118.861 120.400 0.002 0.000 2.454 458 D HA 0.450 5.090 4.640 -0.000 0.000 0.225 458 D C 0.804 177.107 176.300 0.005 0.000 1.081 458 D CA -0.414 53.587 54.000 0.001 0.000 0.864 458 D CB 0.794 41.595 40.800 0.001 0.000 1.040 458 D HN 0.033 nan 8.370 nan 0.000 0.517 459 R N 2.277 122.776 120.500 -0.002 0.000 2.148 459 R HA 0.131 4.471 4.340 -0.000 0.000 0.223 459 R C 1.882 178.180 176.300 -0.003 0.000 1.088 459 R CA 0.665 56.763 56.100 -0.004 0.000 0.985 459 R CB -0.081 30.207 30.300 -0.020 0.000 0.880 459 R HN 0.468 nan 8.270 nan 0.000 0.451 460 L N 0.012 121.230 121.223 -0.008 0.000 2.005 460 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 460 L C 2.466 179.337 176.870 0.002 0.000 1.072 460 L CA 1.566 56.399 54.840 -0.012 0.000 0.744 460 L CB -0.427 41.624 42.059 -0.014 0.000 0.895 460 L HN 0.285 nan 8.230 nan 0.000 0.433 461 E N 0.248 120.452 120.200 0.006 0.000 2.077 461 E HA -0.235 4.114 4.350 -0.000 0.000 0.193 461 E C 2.178 178.794 176.600 0.026 0.000 0.989 461 E CA 1.141 57.546 56.400 0.009 0.000 0.800 461 E CB 0.044 29.746 29.700 0.003 0.000 0.746 461 E HN 0.454 nan 8.360 nan 0.000 0.452 462 A N 1.289 124.137 122.820 0.047 0.000 1.902 462 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 462 A C 2.405 180.107 177.584 0.196 0.000 1.181 462 A CA 1.782 53.887 52.037 0.114 0.000 0.623 462 A CB -0.762 18.317 19.000 0.132 0.000 0.818 462 A HN 0.404 nan 8.150 nan 0.000 0.443 463 A N -0.539 122.349 122.820 0.113 0.000 1.902 463 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 463 A C 1.961 179.606 177.584 0.102 0.000 1.181 463 A CA 1.721 53.818 52.037 0.099 0.000 0.623 463 A CB -0.424 18.581 19.000 0.008 0.000 0.818 463 A HN 0.467 nan 8.150 nan 0.000 0.443 464 E N -0.693 119.539 120.200 0.055 0.000 2.106 464 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 464 E C 2.057 178.679 176.600 0.037 0.000 0.984 464 E CA 0.915 57.335 56.400 0.033 0.000 0.806 464 E CB -0.322 29.383 29.700 0.009 0.000 0.750 464 E HN 0.513 nan 8.360 nan 0.000 0.458 465 M N -0.445 119.166 119.600 0.019 0.000 2.117 465 M HA -0.145 4.335 4.480 -0.000 0.000 0.262 465 M C 2.113 178.360 176.300 -0.087 0.000 1.065 465 M CA 1.305 56.566 55.300 -0.064 0.000 1.114 465 M CB -1.075 31.432 32.600 -0.154 0.000 1.361 465 M HN 0.129 nan 8.290 nan 0.000 0.408 466 Y N -0.008 120.303 120.300 0.018 0.000 2.200 466 Y HA -0.157 4.393 4.550 -0.000 0.000 0.290 466 Y C 2.744 178.681 175.900 0.063 0.000 1.137 466 Y CA 1.725 59.844 58.100 0.032 0.000 1.163 466 Y CB -0.569 37.899 38.460 0.013 0.000 0.988 466 Y HN 0.223 nan 8.280 nan 0.000 0.518 467 R N 0.849 121.467 120.500 0.196 0.000 2.073 467 R HA -0.196 4.144 4.340 -0.000 0.000 0.234 467 R C 2.000 178.415 176.300 0.191 0.000 1.134 467 R CA 1.951 58.147 56.100 0.160 0.000 0.952 467 R CB -0.160 30.186 30.300 0.075 0.000 0.850 467 R HN 0.252 nan 8.270 nan 0.000 0.433 468 K N -0.182 120.298 120.400 0.134 0.000 2.097 468 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 468 K C 2.087 178.793 176.600 0.178 0.000 1.049 468 K CA 1.294 57.674 56.287 0.155 0.000 0.933 468 K CB -0.098 32.452 32.500 0.083 0.000 0.717 468 K HN 0.250 nan 8.250 nan 0.000 0.442 469 A N 1.503 124.395 122.820 0.120 0.000 1.873 469 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 469 A C 2.380 180.058 177.584 0.157 0.000 1.186 469 A CA 1.807 53.900 52.037 0.094 0.000 0.616 469 A CB -0.718 18.293 19.000 0.017 0.000 0.823 469 A HN 0.316 nan 8.150 nan 0.000 0.442 470 A N -1.670 121.278 122.820 0.214 0.000 1.930 470 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 470 A C 2.114 179.881 177.584 0.305 0.000 1.175 470 A CA 1.244 53.431 52.037 0.249 0.000 0.627 470 A CB -0.785 18.372 19.000 0.261 0.000 0.815 470 A HN 0.843 nan 8.150 nan 0.000 0.443 471 W N 0.838 122.233 121.300 0.157 0.000 2.407 471 W HA -0.151 4.509 4.660 -0.000 0.000 0.305 471 W C 1.917 178.539 176.519 0.171 0.000 1.196 471 W CA 2.006 59.462 57.345 0.185 0.000 1.311 471 W CB -0.068 29.477 29.460 0.140 0.000 1.135 471 W HN 0.500 nan 8.180 nan 0.000 0.514 472 E N 1.030 121.348 120.200 0.198 0.000 2.106 472 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 472 E C 2.112 178.710 176.600 -0.005 0.000 0.984 472 E CA 2.146 58.587 56.400 0.068 0.000 0.806 472 E CB -0.665 29.097 29.700 0.103 0.000 0.750 472 E HN 0.116 nan 8.360 nan 0.000 0.458 473 A N -0.372 122.475 122.820 0.044 0.000 1.902 473 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 473 A C 2.214 179.781 177.584 -0.027 0.000 1.181 473 A CA 1.554 53.606 52.037 0.024 0.000 0.623 473 A CB -1.037 18.009 19.000 0.077 0.000 0.818 473 A HN 0.511 nan 8.150 nan 0.000 0.443 474 Y N 0.337 120.550 120.300 -0.145 0.000 2.200 474 Y HA -0.092 4.458 4.550 -0.000 0.000 0.290 474 Y C 2.029 177.710 175.900 -0.365 0.000 1.137 474 Y CA 1.602 59.545 58.100 -0.261 0.000 1.163 474 Y CB -0.221 38.038 38.460 -0.336 0.000 0.988 474 Y HN 0.205 nan 8.280 nan 0.000 0.518 475 L N -0.280 120.737 121.223 -0.343 0.000 2.127 475 L HA -0.257 4.083 4.340 -0.000 0.000 0.211 475 L C 2.602 179.309 176.870 -0.272 0.000 1.089 475 L CA 1.710 56.345 54.840 -0.341 0.000 0.757 475 L CB -0.883 41.024 42.059 -0.254 0.000 0.899 475 L HN 0.377 nan 8.230 nan 0.000 0.434 476 S N -0.302 115.267 115.700 -0.219 0.000 2.442 476 S HA -0.169 4.301 4.470 -0.000 0.000 0.236 476 S C 1.893 176.373 174.600 -0.200 0.000 1.007 476 S CA 0.686 58.789 58.200 -0.161 0.000 0.965 476 S CB -0.264 62.872 63.200 -0.107 0.000 0.773 476 S HN 0.439 nan 8.310 nan 0.000 0.504 477 R N 0.095 120.406 120.500 -0.314 0.000 2.300 477 R HA 0.396 4.736 4.340 -0.000 0.000 0.199 477 R C 1.465 177.569 176.300 -0.327 0.000 0.920 477 R CA 0.276 56.175 56.100 -0.335 0.000 1.046 477 R CB -0.119 29.903 30.300 -0.463 0.000 0.984 477 R HN 0.418 nan 8.270 nan 0.000 0.493 478 L N -0.416 120.614 121.223 -0.323 0.000 2.513 478 L HA 0.249 4.589 4.340 -0.000 0.000 0.222 478 L C 1.136 177.913 176.870 -0.155 0.000 1.096 478 L CA -0.033 54.655 54.840 -0.252 0.000 0.857 478 L CB -0.369 41.533 42.059 -0.261 0.000 1.026 478 L HN 0.218 nan 8.230 nan 0.000 0.469 479 G N 0.000 108.716 108.800 -0.140 0.000 5.446 479 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 479 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 479 G CA 0.000 45.044 45.100 -0.093 0.000 0.502 479 G HN 0.000 nan 8.290 nan 0.000 0.925