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 2qcn_1_B 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 0.000 176.290 176.300 -0.016 0.000 1.140 223 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 223 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 224 E N 4.879 125.058 120.200 -0.035 0.000 2.259 224 E HA 0.536 4.890 4.350 0.007 0.000 0.281 224 E C -1.102 175.465 176.600 -0.054 0.000 1.027 224 E CA -0.250 56.122 56.400 -0.047 0.000 0.838 224 E CB 1.725 31.374 29.700 -0.085 0.000 1.066 224 E HN 0.653 nan 8.360 nan 0.000 0.401 225 L N 1.345 122.546 121.223 -0.036 0.000 2.333 225 L HA 0.284 4.628 4.340 0.007 0.000 0.269 225 L C 0.743 177.585 176.870 -0.047 0.000 1.010 225 L CA -0.876 53.948 54.840 -0.026 0.000 0.818 225 L CB 1.745 43.813 42.059 0.014 0.000 1.306 225 L HN 0.511 nan 8.230 nan 0.000 0.430 226 S N 0.235 115.916 115.700 -0.031 0.000 2.589 226 S HA 0.189 4.663 4.470 0.007 0.000 0.265 226 S C 1.012 175.641 174.600 0.048 0.000 1.342 226 S CA -0.214 57.985 58.200 -0.003 0.000 1.005 226 S CB 0.279 63.519 63.200 0.068 0.000 0.909 226 S HN 0.463 nan 8.310 nan 0.000 0.555 227 F N 1.009 121.072 119.950 0.189 0.000 2.126 227 F HA 0.029 4.559 4.527 0.006 0.000 0.299 227 F C 2.799 178.659 175.800 0.100 0.000 1.096 227 F CA 0.931 58.981 58.000 0.083 0.000 1.255 227 F CB -0.961 38.047 39.000 0.012 0.000 0.997 227 F HN 0.811 nan 8.300 nan 0.000 0.479 228 G N -0.166 108.811 108.800 0.296 0.000 2.440 228 G HA2 -0.244 3.720 3.960 0.007 0.000 0.218 228 G HA3 -0.244 3.720 3.960 0.007 0.000 0.218 228 G C 1.810 176.793 174.900 0.138 0.000 1.154 228 G CA 0.887 46.105 45.100 0.197 0.000 0.767 228 G HN 0.449 nan 8.290 nan 0.000 0.552 229 A N 0.616 123.507 122.820 0.119 0.000 1.897 229 A HA 0.095 4.419 4.320 0.007 0.000 0.215 229 A C 2.422 180.055 177.584 0.082 0.000 1.181 229 A CA 1.411 53.496 52.037 0.081 0.000 0.620 229 A CB -0.335 18.698 19.000 0.056 0.000 0.821 229 A HN 0.332 nan 8.150 nan 0.000 0.443 230 R N -0.329 120.237 120.500 0.110 0.000 2.120 230 R HA -0.077 4.267 4.340 0.007 0.000 0.234 230 R C 2.255 178.610 176.300 0.091 0.000 1.123 230 R CA 1.046 57.210 56.100 0.107 0.000 0.975 230 R CB -0.439 29.958 30.300 0.161 0.000 0.866 230 R HN 0.500 nan 8.270 nan 0.000 0.446 231 A N 1.081 123.964 122.820 0.106 0.000 2.125 231 A HA -0.164 4.160 4.320 0.007 0.000 0.219 231 A C 1.365 178.981 177.584 0.053 0.000 1.156 231 A CA 1.269 53.354 52.037 0.079 0.000 0.671 231 A CB -0.131 18.922 19.000 0.089 0.000 0.794 231 A HN 0.341 nan 8.150 nan 0.000 0.459 232 E N -0.719 119.511 120.200 0.050 0.000 2.498 232 E HA 0.234 4.588 4.350 0.007 0.000 0.203 232 E C -0.483 176.128 176.600 0.019 0.000 1.013 232 E CA -0.459 55.961 56.400 0.032 0.000 0.927 232 E CB 0.138 29.859 29.700 0.035 0.000 1.012 232 E HN 0.533 nan 8.360 nan 0.000 0.482 233 L N 2.535 123.768 121.223 0.018 0.000 2.514 233 L HA -0.025 4.319 4.340 0.007 0.000 0.280 233 L C -1.197 175.666 176.870 -0.012 0.000 1.223 233 L CA -0.994 53.847 54.840 0.001 0.000 0.864 233 L CB 0.179 42.235 42.059 -0.006 0.000 1.118 233 L HN -0.079 nan 8.230 nan 0.000 0.494 234 P HA -0.159 nan 4.420 nan 0.000 0.216 234 P C 0.761 178.041 177.300 -0.035 0.000 1.153 234 P CA 1.521 64.607 63.100 -0.023 0.000 0.858 234 P CB 0.115 31.801 31.700 -0.022 0.000 0.789 235 R N -1.290 119.182 120.500 -0.047 0.000 2.391 235 R HA 0.225 4.569 4.340 0.007 0.000 0.249 235 R C 0.445 176.707 176.300 -0.063 0.000 0.957 235 R CA -0.552 55.511 56.100 -0.062 0.000 1.093 235 R CB -0.452 29.796 30.300 -0.087 0.000 1.156 235 R HN 0.199 nan 8.270 nan 0.000 0.526 236 I N 1.174 121.717 120.570 -0.043 0.000 2.529 236 I HA -0.042 4.132 4.170 0.007 0.000 0.284 236 I C 0.510 176.623 176.117 -0.006 0.000 1.082 236 I CA -0.345 60.944 61.300 -0.018 0.000 1.406 236 I CB 0.355 38.355 38.000 -0.001 0.000 1.405 236 I HN 0.120 nan 8.210 nan 0.000 0.548 237 H N 9.297 128.330 119.070 -0.061 0.000 2.683 237 H HA 0.195 4.755 4.556 0.007 0.000 0.339 237 H C -1.869 173.421 175.328 -0.064 0.000 1.081 237 H CA -1.670 54.337 56.048 -0.069 0.000 1.432 237 H CB 1.404 31.123 29.762 -0.071 0.000 1.462 237 H HN 0.441 nan 8.280 nan 0.000 0.557 238 P HA -0.198 nan 4.420 nan 0.000 0.217 238 P C 1.614 178.986 177.300 0.120 0.000 1.148 238 P CA 0.742 63.811 63.100 -0.053 0.000 0.828 238 P CB 0.266 31.877 31.700 -0.149 0.000 0.783 239 V N 0.072 120.181 119.914 0.326 0.000 2.379 239 V HA -0.166 3.958 4.120 0.007 0.000 0.245 239 V C 2.420 178.561 176.094 0.078 0.000 1.044 239 V CA 2.172 64.581 62.300 0.182 0.000 1.036 239 V CB -1.260 30.633 31.823 0.116 0.000 0.664 239 V HN 0.080 nan 8.190 nan 0.000 0.453 240 A N -0.994 121.872 122.820 0.078 0.000 1.902 240 A HA -0.209 4.114 4.320 0.007 0.000 0.217 240 A C 2.555 180.159 177.584 0.032 0.000 1.181 240 A CA 2.285 54.331 52.037 0.016 0.000 0.623 240 A CB -1.012 17.997 19.000 0.015 0.000 0.818 240 A HN 0.574 nan 8.150 nan 0.000 0.443 241 S N -0.495 115.236 115.700 0.052 0.000 2.368 241 S HA -0.215 4.259 4.470 0.007 0.000 0.225 241 S C 2.119 176.747 174.600 0.046 0.000 1.030 241 S CA 1.960 60.188 58.200 0.047 0.000 0.999 241 S CB -0.329 62.894 63.200 0.038 0.000 0.844 241 S HN 0.615 nan 8.310 nan 0.000 0.459 242 K N 0.082 120.511 120.400 0.049 0.000 2.063 242 K HA -0.132 4.192 4.320 0.007 0.000 0.208 242 K C 2.144 178.763 176.600 0.032 0.000 1.048 242 K CA 1.606 57.919 56.287 0.045 0.000 0.928 242 K CB -0.364 32.168 32.500 0.053 0.000 0.713 242 K HN 0.387 nan 8.250 nan 0.000 0.442 243 L N 1.362 122.596 121.223 0.018 0.000 2.005 243 L HA -0.111 4.233 4.340 0.007 0.000 0.207 243 L C 1.982 178.835 176.870 -0.028 0.000 1.072 243 L CA 1.545 56.379 54.840 -0.009 0.000 0.744 243 L CB -0.478 41.557 42.059 -0.041 0.000 0.895 243 L HN 0.225 nan 8.230 nan 0.000 0.433 244 L N -0.668 120.545 121.223 -0.017 0.000 2.079 244 L HA -0.207 4.137 4.340 0.007 0.000 0.210 244 L C 2.829 179.746 176.870 0.078 0.000 1.081 244 L CA 1.271 56.115 54.840 0.007 0.000 0.752 244 L CB -0.540 41.568 42.059 0.082 0.000 0.896 244 L HN 0.264 nan 8.230 nan 0.000 0.433 245 R N 0.081 120.625 120.500 0.073 0.000 2.073 245 R HA -0.180 4.164 4.340 0.007 0.000 0.234 245 R C 2.269 178.614 176.300 0.074 0.000 1.134 245 R CA 1.779 57.929 56.100 0.084 0.000 0.952 245 R CB -0.600 29.738 30.300 0.064 0.000 0.850 245 R HN 0.351 nan 8.270 nan 0.000 0.433 246 L N -1.819 119.432 121.223 0.046 0.000 2.156 246 L HA 0.024 4.368 4.340 0.007 0.000 0.208 246 L C 2.175 179.058 176.870 0.022 0.000 1.095 246 L CA 1.459 56.320 54.840 0.036 0.000 0.770 246 L CB -0.617 41.464 42.059 0.036 0.000 0.914 246 L HN -0.021 nan 8.230 nan 0.000 0.439 247 M N -0.349 119.256 119.600 0.009 0.000 2.086 247 M HA -0.198 4.286 4.480 0.007 0.000 0.261 247 M C 2.482 178.857 176.300 0.126 0.000 1.067 247 M CA 2.038 57.335 55.300 -0.004 0.000 1.116 247 M CB -0.420 32.070 32.600 -0.184 0.000 1.348 247 M HN 0.393 nan 8.290 nan 0.000 0.407 248 Q N 0.926 120.876 119.800 0.250 0.000 2.050 248 Q HA -0.189 4.155 4.340 0.007 0.000 0.202 248 Q C 1.894 177.993 176.000 0.165 0.000 0.980 248 Q CA 1.891 57.916 55.803 0.370 0.000 0.840 248 Q CB -0.183 28.750 28.738 0.326 0.000 0.898 248 Q HN 0.387 nan 8.270 nan 0.000 0.424 249 K N -0.221 120.230 120.400 0.085 0.000 2.057 249 K HA -0.145 4.179 4.320 0.007 0.000 0.207 249 K C 1.315 177.893 176.600 -0.038 0.000 1.049 249 K CA 1.504 57.812 56.287 0.035 0.000 0.931 249 K CB 0.041 32.562 32.500 0.034 0.000 0.714 249 K HN 0.071 nan 8.250 nan 0.000 0.440 250 K N 0.455 120.801 120.400 -0.091 0.000 2.374 250 K HA 0.055 4.379 4.320 0.007 0.000 0.196 250 K C -0.695 175.691 176.600 -0.357 0.000 1.023 250 K CA 0.143 56.339 56.287 -0.153 0.000 1.103 250 K CB 0.571 33.019 32.500 -0.086 0.000 0.848 250 K HN 0.181 nan 8.250 nan 0.000 0.528 251 E N 1.269 121.095 120.200 -0.625 0.000 2.230 251 E HA -0.207 4.147 4.350 0.007 0.000 0.206 251 E C -0.646 175.182 176.600 -1.286 0.000 1.309 251 E CA 0.555 55.962 56.400 -1.655 0.000 0.697 251 E CB -1.395 27.517 29.700 -1.313 0.000 1.146 251 E HN 0.157 nan 8.360 nan 0.000 0.363 252 T N 0.819 114.985 114.554 -0.647 0.000 2.971 252 T HA 0.389 4.743 4.350 0.007 0.000 0.304 252 T C -0.627 174.143 174.700 0.116 0.000 1.038 252 T CA -0.725 61.304 62.100 -0.118 0.000 1.007 252 T CB 0.807 69.618 68.868 -0.096 0.000 1.055 252 T HN 0.267 nan 8.240 nan 0.000 0.451 253 N N 4.711 123.563 118.700 0.254 0.000 2.541 253 N HA 0.222 4.966 4.740 0.007 0.000 0.297 253 N C -0.778 174.779 175.510 0.079 0.000 1.503 253 N CA -0.523 52.577 53.050 0.083 0.000 0.919 253 N CB 0.334 38.869 38.487 0.080 0.000 1.305 253 N HN 0.384 nan 8.380 nan 0.000 0.501 254 L N 0.615 121.874 121.223 0.061 0.000 2.287 254 L HA 0.511 4.855 4.340 0.007 0.000 0.287 254 L C -0.904 175.963 176.870 -0.005 0.000 1.022 254 L CA -1.028 53.838 54.840 0.044 0.000 0.814 254 L CB 1.301 43.392 42.059 0.053 0.000 1.217 254 L HN 0.308 nan 8.230 nan 0.000 0.420 255 C N 6.752 126.048 119.300 -0.006 0.000 2.264 255 C HA 0.546 5.010 4.460 0.007 0.000 0.324 255 C C -0.069 174.885 174.990 -0.059 0.000 1.267 255 C CA -1.060 57.950 59.018 -0.014 0.000 1.618 255 C CB -0.224 27.545 27.740 0.049 0.000 2.278 255 C HN 0.860 nan 8.230 nan 0.000 0.499 256 L N 6.116 127.273 121.223 -0.109 0.000 2.418 256 L HA 0.312 4.656 4.340 0.007 0.000 0.274 256 L C 0.607 177.401 176.870 -0.127 0.000 1.135 256 L CA 0.970 55.727 54.840 -0.138 0.000 0.870 256 L CB 1.081 43.032 42.059 -0.180 0.000 1.154 256 L HN 0.769 nan 8.230 nan 0.000 0.462 257 S N 4.812 120.439 115.700 -0.121 0.000 2.473 257 S HA 0.542 5.016 4.470 0.007 0.000 0.312 257 S C 0.435 174.973 174.600 -0.104 0.000 1.087 257 S CA -0.400 57.726 58.200 -0.122 0.000 1.077 257 S CB -0.200 62.945 63.200 -0.091 0.000 1.065 257 S HN 0.868 nan 8.310 nan 0.000 0.510 258 A N 4.567 127.319 122.820 -0.113 0.000 3.037 258 A HA 0.251 4.575 4.320 0.007 0.000 0.272 258 A C -0.109 177.446 177.584 -0.049 0.000 1.723 258 A CA -0.488 51.498 52.037 -0.084 0.000 1.413 258 A CB -0.284 18.663 19.000 -0.089 0.000 1.112 258 A HN 0.711 nan 8.150 nan 0.000 0.606 259 D N 1.902 122.287 120.400 -0.025 0.000 2.517 259 D HA 0.323 4.967 4.640 0.007 0.000 0.220 259 D C 0.156 176.458 176.300 0.003 0.000 1.158 259 D CA 0.422 54.432 54.000 0.017 0.000 0.992 259 D CB 0.631 41.458 40.800 0.044 0.000 1.058 259 D HN 0.382 nan 8.370 nan 0.000 0.516 260 V N -1.299 118.614 119.914 -0.001 0.000 3.102 260 V HA 0.613 4.737 4.120 0.007 0.000 0.312 260 V C 0.878 176.974 176.094 0.004 0.000 1.135 260 V CA -0.845 61.453 62.300 -0.003 0.000 1.022 260 V CB 1.971 33.787 31.823 -0.012 0.000 1.056 260 V HN 0.167 nan 8.190 nan 0.000 0.436 261 S N 1.379 117.083 115.700 0.005 0.000 2.512 261 S HA 0.430 4.904 4.470 0.007 0.000 0.216 261 S C 0.279 174.890 174.600 0.019 0.000 1.006 261 S CA -0.141 58.068 58.200 0.014 0.000 0.915 261 S CB -0.352 62.855 63.200 0.012 0.000 0.824 261 S HN 0.628 nan 8.310 nan 0.000 0.497 262 L N 1.631 122.860 121.223 0.010 0.000 2.307 262 L HA 0.631 4.975 4.340 0.007 0.000 0.284 262 L C 1.395 178.265 176.870 0.000 0.000 1.023 262 L CA -0.553 54.292 54.840 0.008 0.000 0.810 262 L CB 1.493 43.554 42.059 0.002 0.000 1.231 262 L HN 0.189 nan 8.230 nan 0.000 0.423 263 A N 2.905 125.724 122.820 -0.002 0.000 1.940 263 A HA -0.217 4.107 4.320 0.007 0.000 0.219 263 A C 2.245 179.817 177.584 -0.020 0.000 1.176 263 A CA 1.806 53.832 52.037 -0.018 0.000 0.631 263 A CB -0.345 18.633 19.000 -0.036 0.000 0.814 263 A HN 0.859 nan 8.150 nan 0.000 0.446 264 R N 0.242 120.733 120.500 -0.014 0.000 2.075 264 R HA -0.111 4.233 4.340 0.007 0.000 0.232 264 R C 2.011 178.306 176.300 -0.009 0.000 1.126 264 R CA 2.091 58.184 56.100 -0.011 0.000 0.963 264 R CB -0.576 29.719 30.300 -0.009 0.000 0.858 264 R HN 0.673 nan 8.270 nan 0.000 0.435 265 E N -0.399 119.796 120.200 -0.009 0.000 2.072 265 E HA -0.183 4.171 4.350 0.007 0.000 0.191 265 E C 1.814 178.405 176.600 -0.016 0.000 0.985 265 E CA 1.222 57.615 56.400 -0.011 0.000 0.801 265 E CB -0.171 29.522 29.700 -0.011 0.000 0.750 265 E HN 0.283 nan 8.360 nan 0.000 0.452 266 L N 0.964 122.176 121.223 -0.017 0.000 2.012 266 L HA -0.200 4.144 4.340 0.007 0.000 0.210 266 L C 2.084 178.948 176.870 -0.010 0.000 1.073 266 L CA 1.707 56.534 54.840 -0.022 0.000 0.748 266 L CB -0.411 41.633 42.059 -0.025 0.000 0.891 266 L HN 0.216 nan 8.230 nan 0.000 0.431 267 L N -1.264 119.958 121.223 -0.002 0.000 2.109 267 L HA -0.167 4.177 4.340 0.007 0.000 0.207 267 L C 2.636 179.523 176.870 0.028 0.000 1.086 267 L CA 1.120 55.972 54.840 0.020 0.000 0.760 267 L CB -0.516 41.548 42.059 0.008 0.000 0.910 267 L HN 0.391 nan 8.230 nan 0.000 0.437 268 Q N -0.085 119.721 119.800 0.010 0.000 2.119 268 Q HA -0.170 4.174 4.340 0.007 0.000 0.201 268 Q C 2.378 178.374 176.000 -0.005 0.000 0.972 268 Q CA 1.231 57.039 55.803 0.008 0.000 0.847 268 Q CB -0.068 28.671 28.738 -0.000 0.000 0.903 268 Q HN 0.496 nan 8.270 nan 0.000 0.433 269 L N 0.039 121.249 121.223 -0.021 0.000 2.017 269 L HA -0.196 4.148 4.340 0.007 0.000 0.208 269 L C 2.521 179.350 176.870 -0.068 0.000 1.073 269 L CA 1.033 55.844 54.840 -0.048 0.000 0.745 269 L CB -0.604 41.419 42.059 -0.059 0.000 0.894 269 L HN 0.226 nan 8.230 nan 0.000 0.432 270 A N -0.268 122.530 122.820 -0.037 0.000 1.908 270 A HA -0.299 4.025 4.320 0.007 0.000 0.218 270 A C 1.983 179.615 177.584 0.079 0.000 1.181 270 A CA 2.256 54.286 52.037 -0.011 0.000 0.627 270 A CB -0.623 18.465 19.000 0.146 0.000 0.818 270 A HN 0.446 nan 8.150 nan 0.000 0.445 271 D N -0.459 120.002 120.400 0.101 0.000 2.097 271 D HA 0.025 4.669 4.640 0.007 0.000 0.197 271 D C 2.073 178.322 176.300 -0.085 0.000 0.984 271 D CA 1.609 55.697 54.000 0.145 0.000 0.826 271 D CB -0.245 40.652 40.800 0.162 0.000 0.973 271 D HN 0.309 nan 8.370 nan 0.000 0.460 272 A N -0.400 122.377 122.820 -0.070 0.000 1.929 272 A HA -0.005 4.319 4.320 0.007 0.000 0.216 272 A C 1.979 179.474 177.584 -0.149 0.000 1.176 272 A CA 0.854 52.833 52.037 -0.097 0.000 0.628 272 A CB -0.393 18.575 19.000 -0.052 0.000 0.816 272 A HN 0.298 nan 8.150 nan 0.000 0.444 273 L N -0.439 120.689 121.223 -0.159 0.000 2.567 273 L HA 0.203 4.547 4.340 0.007 0.000 0.225 273 L C 2.454 179.189 176.870 -0.224 0.000 1.119 273 L CA 0.901 55.640 54.840 -0.169 0.000 0.871 273 L CB -0.694 41.272 42.059 -0.155 0.000 1.036 273 L HN 0.358 nan 8.230 nan 0.000 0.459 274 G N 1.224 109.854 108.800 -0.283 0.000 2.513 274 G HA2 -0.252 3.712 3.960 0.007 0.000 0.219 274 G HA3 -0.252 3.712 3.960 0.007 0.000 0.219 274 G C -0.630 174.241 174.900 -0.049 0.000 1.160 274 G CA 0.885 45.890 45.100 -0.158 0.000 0.767 274 G HN 0.308 nan 8.290 nan 0.000 0.571 275 P HA 0.039 nan 4.420 nan 0.000 0.225 275 P C 1.655 178.930 177.300 -0.043 0.000 1.148 275 P CA 1.239 64.313 63.100 -0.043 0.000 0.779 275 P CB 0.154 31.817 31.700 -0.062 0.000 0.780 276 S N -0.858 114.797 115.700 -0.074 0.000 2.535 276 S HA 0.174 4.648 4.470 0.007 0.000 0.214 276 S C 0.995 175.559 174.600 -0.060 0.000 0.980 276 S CA -0.231 57.930 58.200 -0.065 0.000 0.907 276 S CB -0.419 62.747 63.200 -0.058 0.000 0.790 276 S HN 0.193 nan 8.310 nan 0.000 0.510 277 I N -1.461 119.068 120.570 -0.068 0.000 2.740 277 I HA 0.476 4.650 4.170 0.007 0.000 0.303 277 I C 1.010 177.125 176.117 -0.003 0.000 1.044 277 I CA -1.250 60.006 61.300 -0.074 0.000 1.064 277 I CB 1.651 39.535 38.000 -0.192 0.000 1.249 277 I HN 0.116 nan 8.210 nan 0.000 0.433 278 C N 2.785 122.086 119.300 0.003 0.000 2.634 278 C HA 0.499 4.963 4.460 0.007 0.000 0.268 278 C C 0.502 175.562 174.990 0.117 0.000 1.322 278 C CA -0.240 58.806 59.018 0.048 0.000 1.737 278 C CB -0.541 27.184 27.740 -0.025 0.000 1.976 278 C HN 0.864 nan 8.230 nan 0.000 0.547 279 M N 0.557 120.195 119.600 0.063 0.000 2.471 279 M HA 0.529 5.013 4.480 0.007 0.000 0.284 279 M C -2.406 173.873 176.300 -0.036 0.000 1.203 279 M CA -0.598 54.767 55.300 0.109 0.000 0.915 279 M CB 2.041 34.705 32.600 0.106 0.000 1.734 279 M HN 0.253 nan 8.290 nan 0.000 0.485 280 L N 4.071 125.301 121.223 0.011 0.000 2.319 280 L HA 0.575 4.919 4.340 0.007 0.000 0.281 280 L C -1.100 175.783 176.870 0.021 0.000 1.005 280 L CA -0.381 54.398 54.840 -0.102 0.000 0.828 280 L CB 1.300 43.218 42.059 -0.236 0.000 1.227 280 L HN 0.718 nan 8.230 nan 0.000 0.415 281 K N 3.491 123.845 120.400 -0.076 0.000 2.211 281 K HA 0.463 4.787 4.320 0.007 0.000 0.275 281 K C -0.574 175.859 176.600 -0.278 0.000 1.024 281 K CA -0.405 55.735 56.287 -0.245 0.000 0.887 281 K CB 1.035 33.311 32.500 -0.374 0.000 1.084 281 K HN 0.701 nan 8.250 nan 0.000 0.463 282 T N 0.392 114.768 114.554 -0.296 0.000 2.940 282 T HA 0.344 4.698 4.350 0.007 0.000 0.288 282 T C -0.391 174.070 174.700 -0.398 0.000 1.033 282 T CA -0.847 61.123 62.100 -0.216 0.000 1.033 282 T CB 1.226 70.085 68.868 -0.015 0.000 1.079 282 T HN 0.517 nan 8.240 nan 0.000 0.496 283 H N 2.012 120.999 119.070 -0.138 0.000 2.645 283 H HA 0.350 4.909 4.556 0.006 0.000 0.257 283 H C 0.717 175.934 175.328 -0.186 0.000 1.269 283 H CA -0.507 55.442 56.048 -0.164 0.000 1.409 283 H CB 1.205 30.881 29.762 -0.143 0.000 1.434 283 H HN 0.462 nan 8.280 nan 0.000 0.505 284 V N 1.666 121.482 119.914 -0.162 0.000 2.759 284 V HA -0.209 3.915 4.120 0.007 0.000 0.256 284 V C 1.878 177.653 176.094 -0.533 0.000 1.080 284 V CA 2.078 64.165 62.300 -0.355 0.000 1.101 284 V CB -0.095 31.463 31.823 -0.440 0.000 0.698 284 V HN 0.687 nan 8.190 nan 0.000 0.477 285 D N 0.724 120.840 120.400 -0.472 0.000 2.378 285 D HA -0.117 4.527 4.640 0.007 0.000 0.227 285 D C 1.501 177.797 176.300 -0.008 0.000 1.012 285 D CA 0.791 54.692 54.000 -0.164 0.000 0.905 285 D CB -0.318 40.471 40.800 -0.020 0.000 0.895 285 D HN 0.663 nan 8.370 nan 0.000 0.532 286 I N -3.311 117.242 120.570 -0.029 0.000 4.018 286 I HA 0.247 4.421 4.170 0.007 0.000 0.337 286 I C 0.087 176.222 176.117 0.031 0.000 1.327 286 I CA -0.602 60.699 61.300 0.001 0.000 1.100 286 I CB 0.145 38.131 38.000 -0.023 0.000 1.025 286 I HN -0.226 nan 8.210 nan 0.000 0.396 287 L N 3.064 124.315 121.223 0.047 0.000 2.385 287 L HA 0.293 4.637 4.340 0.007 0.000 0.281 287 L C 1.045 177.992 176.870 0.129 0.000 1.106 287 L CA 0.439 55.329 54.840 0.084 0.000 0.856 287 L CB 0.073 42.200 42.059 0.114 0.000 1.186 287 L HN 0.127 nan 8.230 nan 0.000 0.453 288 N N 1.977 120.730 118.700 0.089 0.000 2.309 288 N HA -0.115 4.629 4.740 0.007 0.000 0.182 288 N C 0.161 175.734 175.510 0.106 0.000 1.018 288 N CA 1.143 54.246 53.050 0.089 0.000 0.876 288 N CB -0.002 38.517 38.487 0.053 0.000 0.972 288 N HN 0.695 nan 8.380 nan 0.000 0.434 289 D N -0.908 119.553 120.400 0.101 0.000 2.788 289 D HA 0.009 4.653 4.640 0.007 0.000 0.289 289 D C -0.138 176.214 176.300 0.087 0.000 1.340 289 D CA -0.795 53.253 54.000 0.080 0.000 0.831 289 D CB -1.234 39.583 40.800 0.028 0.000 1.103 289 D HN 0.015 nan 8.370 nan 0.000 0.476 290 F N 2.797 122.774 119.950 0.046 0.000 2.629 290 F HA 0.276 4.807 4.527 0.007 0.000 0.377 290 F C 0.305 176.134 175.800 0.048 0.000 1.101 290 F CA 0.512 58.545 58.000 0.054 0.000 1.301 290 F CB 0.602 39.712 39.000 0.183 0.000 1.062 290 F HN 0.116 nan 8.300 nan 0.000 0.583 291 T N 3.659 117.526 114.554 -1.144 0.000 2.843 291 T HA 0.358 4.712 4.350 0.007 0.000 0.302 291 T C 0.505 174.484 174.700 -1.201 0.000 1.232 291 T CA -0.959 60.532 62.100 -1.015 0.000 1.009 291 T CB 1.129 69.764 68.868 -0.388 0.000 1.254 291 T HN 0.660 nan 8.240 nan 0.000 0.504 292 L N 0.568 121.406 121.223 -0.642 0.000 2.265 292 L HA -0.011 4.333 4.340 0.007 0.000 0.215 292 L C 1.964 178.687 176.870 -0.246 0.000 1.117 292 L CA 1.194 55.850 54.840 -0.305 0.000 0.782 292 L CB -0.364 41.691 42.059 -0.007 0.000 0.914 292 L HN 0.715 nan 8.230 nan 0.000 0.441 293 D N -0.596 119.663 120.400 -0.236 0.000 2.178 293 D HA -0.123 4.521 4.640 0.007 0.000 0.202 293 D C 2.331 178.522 176.300 -0.182 0.000 0.974 293 D CA 0.956 54.860 54.000 -0.160 0.000 0.841 293 D CB 0.002 40.728 40.800 -0.124 0.000 0.953 293 D HN 0.122 nan 8.370 nan 0.000 0.478 294 V N 1.433 121.189 119.914 -0.264 0.000 2.287 294 V HA -0.266 3.858 4.120 0.007 0.000 0.248 294 V C 2.422 178.378 176.094 -0.231 0.000 1.053 294 V CA 1.286 63.447 62.300 -0.232 0.000 1.027 294 V CB -0.349 31.315 31.823 -0.266 0.000 0.646 294 V HN 0.190 nan 8.190 nan 0.000 0.447 295 M N -0.100 119.300 119.600 -0.333 0.000 2.175 295 M HA -0.133 4.351 4.480 0.007 0.000 0.264 295 M C 2.104 178.320 176.300 -0.140 0.000 1.063 295 M CA 1.557 56.647 55.300 -0.351 0.000 1.119 295 M CB -1.398 30.799 32.600 -0.671 0.000 1.377 295 M HN 0.395 nan 8.290 nan 0.000 0.415 296 K N 0.604 120.944 120.400 -0.099 0.000 2.032 296 K HA -0.196 4.128 4.320 0.007 0.000 0.209 296 K C 1.736 178.313 176.600 -0.038 0.000 1.048 296 K CA 1.439 57.703 56.287 -0.038 0.000 0.927 296 K CB 0.056 32.534 32.500 -0.036 0.000 0.712 296 K HN 0.190 nan 8.250 nan 0.000 0.441 297 E N 0.910 121.076 120.200 -0.056 0.000 2.110 297 E HA -0.182 4.172 4.350 0.007 0.000 0.193 297 E C 2.033 178.624 176.600 -0.015 0.000 0.988 297 E CA 0.696 57.074 56.400 -0.037 0.000 0.804 297 E CB -0.283 29.392 29.700 -0.042 0.000 0.745 297 E HN 0.276 nan 8.360 nan 0.000 0.458 298 L N 0.886 122.096 121.223 -0.022 0.000 2.046 298 L HA -0.099 4.245 4.340 0.007 0.000 0.208 298 L C 2.217 179.107 176.870 0.034 0.000 1.077 298 L CA 1.240 56.100 54.840 0.033 0.000 0.747 298 L CB -0.367 41.697 42.059 0.009 0.000 0.896 298 L HN 0.029 nan 8.230 nan 0.000 0.432 299 I N -1.156 119.424 120.570 0.016 0.000 2.226 299 I HA -0.319 3.855 4.170 0.007 0.000 0.245 299 I C 2.197 178.276 176.117 -0.063 0.000 1.100 299 I CA 1.645 62.946 61.300 0.002 0.000 1.374 299 I CB -0.592 37.437 38.000 0.047 0.000 1.057 299 I HN 0.263 nan 8.210 nan 0.000 0.413 300 T N 1.200 115.724 114.554 -0.050 0.000 2.720 300 T HA -0.162 4.192 4.350 0.007 0.000 0.268 300 T C 1.893 176.523 174.700 -0.117 0.000 1.037 300 T CA 1.376 63.432 62.100 -0.073 0.000 1.144 300 T CB -0.289 68.549 68.868 -0.050 0.000 0.864 300 T HN 0.257 nan 8.240 nan 0.000 0.444 301 L N 0.542 121.719 121.223 -0.077 0.000 2.109 301 L HA 0.014 4.358 4.340 0.007 0.000 0.207 301 L C 3.049 179.755 176.870 -0.273 0.000 1.086 301 L CA 0.987 55.802 54.840 -0.043 0.000 0.760 301 L CB -0.660 41.526 42.059 0.212 0.000 0.910 301 L HN 0.221 nan 8.230 nan 0.000 0.437 302 A N 0.252 122.737 122.820 -0.558 0.000 1.908 302 A HA -0.228 4.096 4.320 0.007 0.000 0.218 302 A C 2.346 179.551 177.584 -0.633 0.000 1.181 302 A CA 1.753 53.035 52.037 -1.260 0.000 0.627 302 A CB -0.322 18.227 19.000 -0.752 0.000 0.818 302 A HN 0.319 nan 8.150 nan 0.000 0.445 303 K N -1.124 119.075 120.400 -0.335 0.000 2.062 303 K HA -0.105 4.219 4.320 0.007 0.000 0.205 303 K C 2.203 178.685 176.600 -0.197 0.000 1.051 303 K CA 1.150 57.313 56.287 -0.206 0.000 0.941 303 K CB -0.500 31.922 32.500 -0.131 0.000 0.719 303 K HN 0.602 nan 8.250 nan 0.000 0.440 304 C N 1.102 120.254 119.300 -0.248 0.000 2.432 304 C HA -0.109 4.355 4.460 0.007 0.000 0.277 304 C C 2.362 177.179 174.990 -0.288 0.000 1.249 304 C CA 0.839 59.678 59.018 -0.298 0.000 1.725 304 C CB -0.825 26.662 27.740 -0.422 0.000 2.028 304 C HN 0.431 nan 8.230 nan 0.000 0.477 305 H N -0.074 118.961 119.070 -0.058 0.000 2.592 305 H HA 0.223 4.783 4.556 0.007 0.000 0.265 305 H C 0.278 175.631 175.328 0.041 0.000 0.955 305 H CA 0.727 56.801 56.048 0.043 0.000 1.175 305 H CB -0.273 29.620 29.762 0.219 0.000 1.433 305 H HN 0.647 nan 8.280 nan 0.000 0.537 306 E N 0.222 120.419 120.200 -0.005 0.000 2.484 306 E HA -0.177 4.177 4.350 0.007 0.000 0.181 306 E C -1.128 175.535 176.600 0.105 0.000 1.458 306 E CA 0.287 56.680 56.400 -0.010 0.000 0.667 306 E CB -1.778 27.942 29.700 0.034 0.000 1.125 306 E HN 0.351 nan 8.360 nan 0.000 0.384 307 F N -1.404 118.583 119.950 0.061 0.000 2.626 307 F HA 0.716 5.246 4.527 0.007 0.000 0.311 307 F C -0.638 175.197 175.800 0.059 0.000 1.088 307 F CA -1.507 56.522 58.000 0.049 0.000 0.949 307 F CB 1.037 40.066 39.000 0.049 0.000 1.322 307 F HN -0.061 nan 8.300 nan 0.000 0.461 308 L N 2.352 123.763 121.223 0.312 0.000 2.399 308 L HA 0.525 4.869 4.340 0.007 0.000 0.265 308 L C -0.430 176.663 176.870 0.372 0.000 1.089 308 L CA -0.962 54.014 54.840 0.227 0.000 0.802 308 L CB 1.683 43.825 42.059 0.138 0.000 1.180 308 L HN 0.612 nan 8.230 nan 0.000 0.454 309 I N 1.900 122.655 120.570 0.309 0.000 2.339 309 I HA 0.213 4.387 4.170 0.007 0.000 0.290 309 I C -0.840 175.486 176.117 0.350 0.000 0.994 309 I CA -0.249 61.271 61.300 0.367 0.000 1.191 309 I CB 1.502 39.748 38.000 0.410 0.000 1.343 309 I HN 0.284 nan 8.210 nan 0.000 0.458 310 F N 7.063 127.090 119.950 0.128 0.000 2.382 310 F HA 0.439 4.969 4.527 0.005 0.000 0.361 310 F C -0.077 175.742 175.800 0.031 0.000 1.109 310 F CA -1.517 56.505 58.000 0.037 0.000 1.031 310 F CB 0.998 39.989 39.000 -0.015 0.000 1.234 310 F HN 0.398 nan 8.300 nan 0.000 0.445 311 E N 3.859 124.139 120.200 0.133 0.000 2.152 311 E HA 0.118 4.472 4.350 0.007 0.000 0.285 311 E C -0.752 175.654 176.600 -0.322 0.000 1.043 311 E CA 0.025 56.365 56.400 -0.100 0.000 0.839 311 E CB 0.522 30.208 29.700 -0.023 0.000 1.069 311 E HN 0.489 nan 8.360 nan 0.000 0.399 312 D N 3.787 123.782 120.400 -0.676 0.000 2.934 312 D HA 0.048 4.692 4.640 0.007 0.000 0.237 312 D C 0.764 176.908 176.300 -0.261 0.000 1.158 312 D CA -0.052 53.554 54.000 -0.656 0.000 0.971 312 D CB -0.046 40.165 40.800 -0.981 0.000 1.123 312 D HN 0.372 nan 8.370 nan 0.000 0.467 313 R N 1.557 121.905 120.500 -0.252 0.000 2.240 313 R HA 0.076 4.420 4.340 0.007 0.000 0.203 313 R C 0.393 176.477 176.300 -0.360 0.000 1.011 313 R CA 0.433 56.303 56.100 -0.383 0.000 1.007 313 R CB -0.215 29.618 30.300 -0.779 0.000 0.911 313 R HN 0.058 nan 8.270 nan 0.000 0.468 314 K N 0.460 120.739 120.400 -0.202 0.000 3.278 314 K HA -0.194 4.130 4.320 0.007 0.000 0.270 314 K C -1.002 175.632 176.600 0.057 0.000 0.955 314 K CA 0.418 56.670 56.287 -0.059 0.000 0.723 314 K CB -1.774 30.764 32.500 0.063 0.000 1.382 314 K HN 0.108 nan 8.250 nan 0.000 0.461 315 F N 0.740 120.723 119.950 0.055 0.000 2.629 315 F HA 0.021 4.551 4.527 0.005 0.000 0.369 315 F C 1.246 177.123 175.800 0.130 0.000 1.125 315 F CA 1.013 59.050 58.000 0.061 0.000 1.330 315 F CB 0.693 39.687 39.000 -0.011 0.000 1.071 315 F HN 0.308 nan 8.300 nan 0.000 0.595 316 A N 2.653 125.648 122.820 0.292 0.000 3.455 316 A HA 0.372 4.696 4.320 0.007 0.000 0.225 316 A C -0.960 176.706 177.584 0.136 0.000 1.052 316 A CA -0.454 51.706 52.037 0.205 0.000 1.005 316 A CB -0.119 18.972 19.000 0.152 0.000 1.318 316 A HN 0.625 nan 8.150 nan 0.000 0.639 317 D N 0.071 120.552 120.400 0.135 0.000 2.664 317 D HA 0.458 5.102 4.640 0.007 0.000 0.292 317 D C 0.121 176.459 176.300 0.063 0.000 1.214 317 D CA -0.355 53.701 54.000 0.093 0.000 0.932 317 D CB 1.737 42.602 40.800 0.110 0.000 1.420 317 D HN 0.563 nan 8.370 nan 0.000 0.471 318 I N -1.141 119.455 120.570 0.043 0.000 2.993 318 I HA 0.342 4.516 4.170 0.007 0.000 0.286 318 I C 1.498 177.620 176.117 0.009 0.000 1.215 318 I CA -0.060 61.253 61.300 0.022 0.000 1.393 318 I CB 0.511 38.522 38.000 0.018 0.000 1.371 318 I HN 0.408 nan 8.210 nan 0.000 0.602 319 G N 3.212 112.006 108.800 -0.010 0.000 2.513 319 G HA2 -0.382 3.582 3.960 0.007 0.000 0.219 319 G HA3 -0.382 3.582 3.960 0.007 0.000 0.219 319 G C 1.275 176.160 174.900 -0.026 0.000 1.160 319 G CA 1.520 46.602 45.100 -0.032 0.000 0.767 319 G HN 0.887 nan 8.290 nan 0.000 0.571 320 N N -0.275 118.419 118.700 -0.010 0.000 2.223 320 N HA -0.076 4.668 4.740 0.007 0.000 0.185 320 N C 2.233 177.748 175.510 0.008 0.000 1.016 320 N CA 1.888 54.935 53.050 -0.004 0.000 0.863 320 N CB -0.199 38.289 38.487 0.002 0.000 0.983 320 N HN 0.266 nan 8.380 nan 0.000 0.429 321 T N -0.539 114.027 114.554 0.020 0.000 2.809 321 T HA -0.081 4.273 4.350 0.007 0.000 0.260 321 T C 2.001 176.735 174.700 0.057 0.000 1.039 321 T CA 1.433 63.559 62.100 0.043 0.000 1.141 321 T CB -0.444 68.458 68.868 0.056 0.000 0.869 321 T HN 0.279 nan 8.240 nan 0.000 0.437 322 V N 0.788 120.721 119.914 0.031 0.000 2.490 322 V HA -0.092 4.032 4.120 0.007 0.000 0.250 322 V C 2.287 178.328 176.094 -0.088 0.000 1.061 322 V CA 1.707 63.993 62.300 -0.023 0.000 1.064 322 V CB -0.814 30.915 31.823 -0.156 0.000 0.670 322 V HN 0.332 nan 8.190 nan 0.000 0.461 323 K N 0.872 121.241 120.400 -0.052 0.000 2.059 323 K HA -0.277 4.047 4.320 0.007 0.000 0.212 323 K C 2.277 178.900 176.600 0.039 0.000 1.050 323 K CA 2.537 58.818 56.287 -0.010 0.000 0.927 323 K CB -0.175 32.312 32.500 -0.023 0.000 0.714 323 K HN 0.601 nan 8.250 nan 0.000 0.447 324 K N 0.190 120.619 120.400 0.047 0.000 2.103 324 K HA -0.114 4.210 4.320 0.007 0.000 0.204 324 K C 2.257 178.931 176.600 0.124 0.000 1.052 324 K CA 1.338 57.664 56.287 0.065 0.000 0.945 324 K CB -0.028 32.504 32.500 0.053 0.000 0.722 324 K HN 0.229 nan 8.250 nan 0.000 0.443 325 Q N -0.518 119.394 119.800 0.186 0.000 2.226 325 Q HA -0.180 4.164 4.340 0.007 0.000 0.204 325 Q C 1.697 177.966 176.000 0.448 0.000 0.975 325 Q CA 1.262 57.253 55.803 0.314 0.000 0.866 325 Q CB -0.088 28.906 28.738 0.427 0.000 0.915 325 Q HN 0.338 nan 8.270 nan 0.000 0.440 326 Y N 1.100 121.501 120.300 0.169 0.000 2.231 326 Y HA -0.069 4.486 4.550 0.008 0.000 0.294 326 Y C 2.016 177.955 175.900 0.065 0.000 1.120 326 Y CA 1.340 59.512 58.100 0.120 0.000 1.141 326 Y CB 0.012 38.353 38.460 -0.198 0.000 1.022 326 Y HN 0.043 nan 8.280 nan 0.000 0.523 327 E N -0.345 119.852 120.200 -0.005 0.000 2.076 327 E HA 0.097 4.451 4.350 0.007 0.000 0.190 327 E C 1.244 177.842 176.600 -0.004 0.000 0.979 327 E CA 0.706 57.038 56.400 -0.114 0.000 0.807 327 E CB -0.214 29.428 29.700 -0.096 0.000 0.761 327 E HN 0.464 nan 8.360 nan 0.000 0.454 328 G N -0.847 107.989 108.800 0.060 0.000 3.008 328 G HA2 0.500 4.464 3.960 0.007 0.000 0.181 328 G HA3 0.500 4.464 3.960 0.007 0.000 0.181 328 G C 0.275 175.227 174.900 0.087 0.000 1.309 328 G CA -0.157 44.982 45.100 0.066 0.000 1.009 328 G HN 0.497 nan 8.290 nan 0.000 0.584 329 G N -1.074 107.754 108.800 0.047 0.000 2.601 329 G HA2 -0.239 3.725 3.960 0.007 0.000 0.252 329 G HA3 -0.239 3.725 3.960 0.007 0.000 0.252 329 G C 0.979 175.873 174.900 -0.010 0.000 1.294 329 G CA 0.216 45.314 45.100 -0.003 0.000 0.912 329 G HN 0.838 nan 8.290 nan 0.000 0.574 330 I N -0.097 120.386 120.570 -0.144 0.000 2.617 330 I HA 0.021 4.195 4.170 0.007 0.000 0.256 330 I C 2.450 178.602 176.117 0.059 0.000 1.167 330 I CA 1.198 62.434 61.300 -0.106 0.000 1.469 330 I CB -0.303 37.527 38.000 -0.284 0.000 1.098 330 I HN 0.354 nan 8.210 nan 0.000 0.436 331 F N 1.170 121.154 119.950 0.058 0.000 2.335 331 F HA 0.042 4.572 4.527 0.006 0.000 0.296 331 F C 1.145 177.193 175.800 0.413 0.000 1.091 331 F CA -0.022 58.021 58.000 0.071 0.000 1.399 331 F CB -0.678 38.297 39.000 -0.040 0.000 1.067 331 F HN -0.113 nan 8.300 nan 0.000 0.520 332 K N 0.431 121.077 120.400 0.410 0.000 3.311 332 K HA -0.247 4.077 4.320 0.007 0.000 0.270 332 K C 0.983 177.672 176.600 0.150 0.000 0.927 332 K CA 0.084 56.530 56.287 0.266 0.000 0.706 332 K CB -1.780 30.884 32.500 0.273 0.000 1.418 332 K HN 0.328 nan 8.250 nan 0.000 0.459 333 I N 0.177 120.787 120.570 0.067 0.000 2.151 333 I HA -0.368 3.806 4.170 0.007 0.000 0.243 333 I C 2.530 178.259 176.117 -0.647 0.000 1.080 333 I CA 1.896 62.948 61.300 -0.412 0.000 1.339 333 I CB -0.291 37.690 38.000 -0.033 0.000 1.039 333 I HN 0.592 nan 8.210 nan 0.000 0.409 334 A N 0.492 123.051 122.820 -0.435 0.000 2.024 334 A HA -0.242 4.082 4.320 0.007 0.000 0.220 334 A C 2.446 179.843 177.584 -0.311 0.000 1.164 334 A CA 2.127 53.828 52.037 -0.560 0.000 0.643 334 A CB -0.819 17.567 19.000 -1.024 0.000 0.806 334 A HN 0.579 nan 8.150 nan 0.000 0.451 335 S N -0.935 114.629 115.700 -0.225 0.000 2.423 335 S HA -0.111 4.363 4.470 0.007 0.000 0.231 335 S C 1.579 176.236 174.600 0.095 0.000 1.014 335 S CA 1.066 59.253 58.200 -0.021 0.000 0.965 335 S CB -0.560 62.708 63.200 0.114 0.000 0.785 335 S HN 0.994 nan 8.310 nan 0.000 0.495 336 W N 0.124 121.484 121.300 0.101 0.000 2.661 336 W HA 0.658 5.322 4.660 0.007 0.000 0.288 336 W C 0.084 176.677 176.519 0.124 0.000 1.014 336 W CA -0.268 57.141 57.345 0.106 0.000 1.396 336 W CB -0.086 29.447 29.460 0.121 0.000 0.963 336 W HN 0.329 nan 8.180 nan 0.000 0.584 337 A N 2.657 125.337 122.820 -0.233 0.000 2.276 337 A HA 0.268 4.592 4.320 0.007 0.000 0.300 337 A C 0.954 178.571 177.584 0.056 0.000 1.235 337 A CA -0.145 51.840 52.037 -0.088 0.000 0.867 337 A CB 0.562 19.309 19.000 -0.421 0.000 1.137 337 A HN 0.110 nan 8.150 nan 0.000 0.527 338 D N 1.648 122.125 120.400 0.128 0.000 2.117 338 D HA -0.035 4.609 4.640 0.007 0.000 0.198 338 D C 0.331 176.662 176.300 0.051 0.000 0.982 338 D CA 1.496 55.555 54.000 0.098 0.000 0.828 338 D CB 0.147 41.005 40.800 0.097 0.000 0.967 338 D HN 0.511 nan 8.370 nan 0.000 0.464 339 L N 0.310 121.569 121.223 0.059 0.000 2.370 339 L HA 0.435 4.779 4.340 0.007 0.000 0.266 339 L C -0.206 176.734 176.870 0.117 0.000 1.002 339 L CA -0.933 53.882 54.840 -0.042 0.000 0.818 339 L CB 2.661 44.570 42.059 -0.250 0.000 1.325 339 L HN -0.208 nan 8.230 nan 0.000 0.418 340 V N -1.271 118.645 119.914 0.002 0.000 3.167 340 V HA 0.760 4.884 4.120 0.007 0.000 0.310 340 V C -1.340 174.773 176.094 0.032 0.000 1.207 340 V CA -0.704 61.680 62.300 0.138 0.000 1.059 340 V CB 2.122 33.998 31.823 0.089 0.000 1.079 340 V HN 0.916 nan 8.190 nan 0.000 0.446 341 N N 0.213 119.011 118.700 0.163 0.000 2.509 341 N HA 0.902 5.646 4.740 0.007 0.000 0.280 341 N C -0.859 174.698 175.510 0.078 0.000 1.306 341 N CA -0.218 52.853 53.050 0.036 0.000 0.782 341 N CB 2.081 40.618 38.487 0.083 0.000 1.493 341 N HN 1.577 nan 8.380 nan 0.000 0.498 342 A N -0.297 122.509 122.820 -0.023 0.000 2.520 342 A HA 0.491 4.814 4.320 0.007 0.000 0.298 342 A C -1.257 176.291 177.584 -0.061 0.000 1.051 342 A CA -0.723 51.336 52.037 0.037 0.000 0.690 342 A CB 0.877 19.901 19.000 0.041 0.000 1.281 342 A HN 0.723 nan 8.150 nan 0.000 0.402 343 H N 1.086 120.219 119.070 0.105 0.000 2.615 343 H HA 0.258 4.817 4.556 0.006 0.000 0.363 343 H C 1.337 176.709 175.328 0.073 0.000 1.148 343 H CA 0.986 57.105 56.048 0.118 0.000 1.401 343 H CB 1.701 31.544 29.762 0.135 0.000 1.461 343 H HN 0.652 nan 8.280 nan 0.000 0.588 344 V N 0.446 120.470 119.914 0.184 0.000 3.647 344 V HA -0.008 4.116 4.120 0.007 0.000 0.279 344 V C 2.025 178.087 176.094 -0.053 0.000 1.314 344 V CA 0.280 62.575 62.300 -0.009 0.000 1.125 344 V CB -0.356 31.382 31.823 -0.142 0.000 0.907 344 V HN 0.463 nan 8.190 nan 0.000 0.434 345 V N 2.430 122.394 119.914 0.082 0.000 2.453 345 V HA -0.121 4.003 4.120 0.007 0.000 0.252 345 V C 0.501 176.619 176.094 0.040 0.000 1.068 345 V CA 3.000 65.354 62.300 0.089 0.000 1.070 345 V CB -1.005 30.946 31.823 0.212 0.000 0.664 345 V HN 0.647 nan 8.190 nan 0.000 0.461 346 P HA 0.273 nan 4.420 nan 0.000 0.241 346 P C 0.593 177.894 177.300 0.000 0.000 1.191 346 P CA 1.213 64.328 63.100 0.025 0.000 0.771 346 P CB -0.365 31.357 31.700 0.036 0.000 0.929 347 G N -0.113 108.675 108.800 -0.021 0.000 2.712 347 G HA2 -0.158 3.806 3.960 0.007 0.000 0.683 347 G HA3 -0.158 3.806 3.960 0.007 0.000 0.683 347 G C 0.887 175.762 174.900 -0.041 0.000 1.320 347 G CA -0.096 44.986 45.100 -0.030 0.000 0.847 347 G HN 0.179 nan 8.290 nan 0.000 0.553 348 S N -0.629 115.048 115.700 -0.038 0.000 2.469 348 S HA 0.065 4.539 4.470 0.007 0.000 0.238 348 S C 2.615 177.151 174.600 -0.106 0.000 0.998 348 S CA 1.831 59.980 58.200 -0.085 0.000 0.957 348 S CB -0.503 62.707 63.200 0.017 0.000 0.764 348 S HN 2.293 nan 8.310 nan 0.000 0.514 349 G N 1.397 110.168 108.800 -0.048 0.000 2.503 349 G HA2 -0.218 3.745 3.960 0.007 0.000 0.221 349 G HA3 -0.218 3.745 3.960 0.007 0.000 0.221 349 G C 1.427 176.286 174.900 -0.068 0.000 1.131 349 G CA 0.924 45.998 45.100 -0.043 0.000 0.756 349 G HN 0.519 nan 8.290 nan 0.000 0.572 350 V N 0.310 120.185 119.914 -0.065 0.000 2.392 350 V HA -0.169 3.955 4.120 0.007 0.000 0.249 350 V C 2.963 178.986 176.094 -0.118 0.000 1.059 350 V CA 2.060 64.320 62.300 -0.068 0.000 1.051 350 V CB -0.142 31.671 31.823 -0.018 0.000 0.658 350 V HN 0.237 nan 8.190 nan 0.000 0.455 351 V N -0.324 119.494 119.914 -0.160 0.000 2.379 351 V HA -0.198 3.926 4.120 0.007 0.000 0.245 351 V C 2.416 178.409 176.094 -0.168 0.000 1.044 351 V CA 2.177 64.369 62.300 -0.180 0.000 1.036 351 V CB -0.745 30.848 31.823 -0.384 0.000 0.664 351 V HN 0.515 nan 8.190 nan 0.000 0.453 352 K N 0.649 120.946 120.400 -0.172 0.000 2.063 352 K HA -0.126 4.198 4.320 0.007 0.000 0.208 352 K C 2.240 178.770 176.600 -0.116 0.000 1.048 352 K CA 1.597 57.827 56.287 -0.095 0.000 0.928 352 K CB -0.658 31.824 32.500 -0.030 0.000 0.713 352 K HN 0.549 nan 8.250 nan 0.000 0.442 353 G N 1.182 109.914 108.800 -0.114 0.000 2.404 353 G HA2 -0.203 3.760 3.960 0.007 0.000 0.215 353 G HA3 -0.203 3.760 3.960 0.007 0.000 0.215 353 G C 1.478 176.291 174.900 -0.145 0.000 1.174 353 G CA 0.497 45.531 45.100 -0.110 0.000 0.780 353 G HN 0.083 nan 8.290 nan 0.000 0.537 354 L N -0.027 121.077 121.223 -0.197 0.000 2.083 354 L HA -0.112 4.232 4.340 0.007 0.000 0.209 354 L C 2.956 179.615 176.870 -0.352 0.000 1.083 354 L CA 1.379 56.095 54.840 -0.206 0.000 0.752 354 L CB -0.432 41.455 42.059 -0.287 0.000 0.899 354 L HN 0.297 nan 8.230 nan 0.000 0.433 355 Q N 0.360 119.787 119.800 -0.621 0.000 2.181 355 Q HA -0.249 4.095 4.340 0.007 0.000 0.205 355 Q C 1.948 177.629 176.000 -0.531 0.000 0.980 355 Q CA 1.566 56.736 55.803 -1.055 0.000 0.862 355 Q CB 0.064 28.445 28.738 -0.594 0.000 0.905 355 Q HN 0.545 nan 8.270 nan 0.000 0.429 356 E N -0.812 119.223 120.200 -0.276 0.000 2.204 356 E HA -0.145 4.209 4.350 0.007 0.000 0.194 356 E C 1.881 178.397 176.600 -0.140 0.000 0.989 356 E CA 1.245 57.549 56.400 -0.160 0.000 0.824 356 E CB 0.282 29.920 29.700 -0.103 0.000 0.756 356 E HN 0.240 nan 8.360 nan 0.000 0.477 357 V N -0.112 119.718 119.914 -0.140 0.000 2.492 357 V HA -0.013 4.111 4.120 0.007 0.000 0.241 357 V C 2.237 178.251 176.094 -0.133 0.000 1.041 357 V CA 1.634 63.849 62.300 -0.142 0.000 1.057 357 V CB -0.271 31.445 31.823 -0.180 0.000 0.711 357 V HN 0.322 nan 8.190 nan 0.000 0.468 358 G N -0.380 108.376 108.800 -0.073 0.000 2.464 358 G HA2 -0.135 3.829 3.960 0.007 0.000 0.217 358 G HA3 -0.135 3.829 3.960 0.007 0.000 0.217 358 G C 1.540 176.513 174.900 0.121 0.000 1.138 358 G CA 0.645 45.836 45.100 0.153 0.000 0.793 358 G HN 0.357 nan 8.290 nan 0.000 0.539 359 L N 1.652 122.823 121.223 -0.087 0.000 1.955 359 L HA -0.014 4.330 4.340 0.007 0.000 0.213 359 L C 0.367 177.312 176.870 0.126 0.000 1.072 359 L CA 2.094 56.958 54.840 0.039 0.000 0.755 359 L CB -0.678 41.350 42.059 -0.052 0.000 0.888 359 L HN 0.116 nan 8.230 nan 0.000 0.432 360 P HA -0.170 nan 4.420 nan 0.000 0.220 360 P C 1.724 179.095 177.300 0.118 0.000 1.148 360 P CA 1.472 64.626 63.100 0.089 0.000 0.803 360 P CB -0.059 31.653 31.700 0.020 0.000 0.782 361 L N -1.697 119.592 121.223 0.110 0.000 2.599 361 L HA 0.088 4.432 4.340 0.007 0.000 0.230 361 L C 0.647 177.659 176.870 0.238 0.000 1.141 361 L CA 0.193 55.094 54.840 0.102 0.000 0.877 361 L CB -1.289 40.792 42.059 0.037 0.000 1.009 361 L HN 0.177 nan 8.230 nan 0.000 0.447 362 H N -0.237 118.911 119.070 0.130 0.000 2.791 362 H HA -0.126 4.434 4.556 0.007 0.000 0.302 362 H C 0.231 175.718 175.328 0.264 0.000 1.198 362 H CA -0.375 55.791 56.048 0.195 0.000 1.145 362 H CB -0.526 29.304 29.762 0.114 0.000 1.385 362 H HN 0.285 nan 8.280 nan 0.000 0.409 363 R N 0.343 121.061 120.500 0.363 0.000 2.549 363 R HA 0.598 4.942 4.340 0.007 0.000 0.267 363 R C 0.910 177.262 176.300 0.087 0.000 1.045 363 R CA 0.135 56.395 56.100 0.266 0.000 1.115 363 R CB 1.054 31.580 30.300 0.376 0.000 1.121 363 R HN 0.314 nan 8.270 nan 0.000 0.543 364 G N -1.126 107.517 108.800 -0.263 0.000 2.630 364 G HA2 0.511 4.475 3.960 0.007 0.000 0.296 364 G HA3 0.511 4.475 3.960 0.007 0.000 0.296 364 G C -1.350 173.031 174.900 -0.863 0.000 1.285 364 G CA -0.332 44.307 45.100 -0.768 0.000 0.958 364 G HN 0.584 nan 8.290 nan 0.000 0.479 365 C N 0.466 119.091 119.300 -1.124 0.000 2.626 365 C HA 0.814 5.278 4.460 0.007 0.000 0.310 365 C C -0.535 174.075 174.990 -0.632 0.000 1.191 365 C CA -0.719 57.782 59.018 -0.862 0.000 1.517 365 C CB 0.126 27.230 27.740 -1.061 0.000 2.102 365 C HN 0.621 nan 8.230 nan 0.000 0.479 366 L N 5.477 126.401 121.223 -0.498 0.000 2.329 366 L HA 0.607 4.951 4.340 0.007 0.000 0.279 366 L C -0.463 176.211 176.870 -0.326 0.000 1.014 366 L CA -0.484 54.078 54.840 -0.462 0.000 0.814 366 L CB 1.295 43.081 42.059 -0.456 0.000 1.257 366 L HN 0.488 nan 8.230 nan 0.000 0.424 367 L N 3.780 124.804 121.223 -0.330 0.000 2.322 367 L HA 0.489 4.833 4.340 0.007 0.000 0.279 367 L C -0.284 176.593 176.870 0.011 0.000 1.036 367 L CA -0.625 54.129 54.840 -0.144 0.000 0.807 367 L CB 2.011 43.996 42.059 -0.123 0.000 1.226 367 L HN 0.499 nan 8.230 nan 0.000 0.433 368 I N 2.544 123.120 120.570 0.010 0.000 2.269 368 I HA 0.127 4.301 4.170 0.007 0.000 0.293 368 I C 1.076 177.308 176.117 0.191 0.000 1.106 368 I CA 0.100 61.428 61.300 0.047 0.000 1.248 368 I CB 1.299 39.210 38.000 -0.148 0.000 1.444 368 I HN 0.788 nan 8.210 nan 0.000 0.497 369 A N 5.327 128.262 122.820 0.193 0.000 1.975 369 A HA 0.146 4.470 4.320 0.007 0.000 0.215 369 A C 0.768 178.442 177.584 0.150 0.000 1.170 369 A CA 0.901 53.036 52.037 0.163 0.000 0.656 369 A CB 0.136 19.130 19.000 -0.011 0.000 0.821 369 A HN 0.662 nan 8.150 nan 0.000 0.449 370 E N -1.405 118.855 120.200 0.100 0.000 2.383 370 E HA 0.598 4.952 4.350 0.007 0.000 0.275 370 E C -1.313 175.315 176.600 0.047 0.000 0.918 370 E CA -0.516 55.915 56.400 0.051 0.000 0.764 370 E CB 1.937 31.653 29.700 0.025 0.000 1.252 370 E HN 0.269 nan 8.360 nan 0.000 0.449 371 M N 0.792 120.400 119.600 0.014 0.000 2.664 371 M HA 0.240 4.724 4.480 0.007 0.000 0.314 371 M C 0.829 177.122 176.300 -0.010 0.000 1.200 371 M CA -0.549 54.760 55.300 0.015 0.000 0.916 371 M CB 1.911 34.521 32.600 0.017 0.000 1.717 371 M HN 0.621 nan 8.290 nan 0.000 0.470 372 S N -1.032 114.658 115.700 -0.018 0.000 2.528 372 S HA 0.064 4.538 4.470 0.007 0.000 0.219 372 S C 0.583 175.137 174.600 -0.078 0.000 0.985 372 S CA -0.213 57.958 58.200 -0.047 0.000 0.914 372 S CB -0.376 62.788 63.200 -0.060 0.000 0.776 372 S HN 0.710 nan 8.310 nan 0.000 0.526 373 S N 1.532 117.191 115.700 -0.068 0.000 2.610 373 S HA 0.446 4.920 4.470 0.007 0.000 0.273 373 S C -0.053 174.507 174.600 -0.067 0.000 1.274 373 S CA -0.637 57.516 58.200 -0.079 0.000 1.023 373 S CB 0.607 63.767 63.200 -0.066 0.000 0.962 373 S HN 0.215 nan 8.310 nan 0.000 0.523 374 T N 2.128 116.642 114.554 -0.066 0.000 2.867 374 T HA 0.466 4.820 4.350 0.007 0.000 0.297 374 T C 1.460 176.129 174.700 -0.051 0.000 0.989 374 T CA 0.866 62.934 62.100 -0.053 0.000 1.159 374 T CB 0.029 68.869 68.868 -0.047 0.000 0.928 374 T HN 1.517 nan 8.240 nan 0.000 0.538 375 G N 2.785 111.555 108.800 -0.049 0.000 2.176 375 G HA2 -0.284 3.680 3.960 0.007 0.000 0.253 375 G HA3 -0.284 3.680 3.960 0.007 0.000 0.253 375 G C 0.449 175.308 174.900 -0.068 0.000 0.979 375 G CA 0.166 45.234 45.100 -0.052 0.000 0.641 375 G HN 1.023 nan 8.290 nan 0.000 0.530 376 S N -0.233 115.423 115.700 -0.074 0.000 2.593 376 S HA 0.245 4.719 4.470 0.007 0.000 0.300 376 S C 1.631 176.152 174.600 -0.132 0.000 1.267 376 S CA 0.379 58.519 58.200 -0.100 0.000 1.065 376 S CB 0.183 63.331 63.200 -0.087 0.000 0.807 376 S HN 0.560 nan 8.310 nan 0.000 0.499 377 L N 3.981 125.086 121.223 -0.196 0.000 2.592 377 L HA 0.252 4.596 4.340 0.007 0.000 0.227 377 L C 1.441 178.051 176.870 -0.434 0.000 1.127 377 L CA 0.012 54.707 54.840 -0.242 0.000 0.884 377 L CB -0.390 41.541 42.059 -0.212 0.000 1.065 377 L HN 0.763 nan 8.230 nan 0.000 0.457 378 A N 1.172 123.715 122.820 -0.461 0.000 3.056 378 A HA 0.431 4.755 4.320 0.007 0.000 0.274 378 A C 0.493 177.996 177.584 -0.136 0.000 1.661 378 A CA -0.041 51.673 52.037 -0.539 0.000 1.363 378 A CB -0.847 17.981 19.000 -0.285 0.000 1.139 378 A HN 0.326 nan 8.150 nan 0.000 0.598 379 T N -3.237 111.279 114.554 -0.063 0.000 2.841 379 T HA 0.760 5.114 4.350 0.007 0.000 0.296 379 T C 0.804 175.545 174.700 0.067 0.000 1.166 379 T CA 0.177 62.281 62.100 0.008 0.000 1.007 379 T CB 1.134 69.989 68.868 -0.022 0.000 1.253 379 T HN 1.986 nan 8.240 nan 0.000 0.511 380 G N 1.516 110.343 108.800 0.045 0.000 2.651 380 G HA2 -0.349 3.615 3.960 0.007 0.000 0.315 380 G HA3 -0.349 3.615 3.960 0.007 0.000 0.315 380 G C 0.602 175.542 174.900 0.067 0.000 1.258 380 G CA 0.962 46.090 45.100 0.046 0.000 1.002 380 G HN 0.845 nan 8.290 nan 0.000 0.551 381 D N -0.684 119.757 120.400 0.069 0.000 2.182 381 D HA -0.066 4.578 4.640 0.007 0.000 0.201 381 D C 1.881 178.233 176.300 0.086 0.000 0.986 381 D CA 1.757 55.794 54.000 0.062 0.000 0.847 381 D CB -0.238 40.594 40.800 0.052 0.000 0.942 381 D HN 0.482 nan 8.370 nan 0.000 0.467 382 Y N 1.522 121.826 120.300 0.006 0.000 2.128 382 Y HA -0.268 4.281 4.550 -0.002 0.000 0.284 382 Y C 2.390 178.296 175.900 0.010 0.000 1.154 382 Y CA 2.033 60.141 58.100 0.013 0.000 1.149 382 Y CB -0.273 38.196 38.460 0.015 0.000 0.976 382 Y HN -0.096 nan 8.280 nan 0.000 0.505 383 T N 0.557 115.267 114.554 0.259 0.000 2.746 383 T HA -0.183 4.171 4.350 0.007 0.000 0.267 383 T C 1.853 176.564 174.700 0.018 0.000 1.039 383 T CA 1.682 63.862 62.100 0.133 0.000 1.142 383 T CB -0.255 68.654 68.868 0.068 0.000 0.866 383 T HN 0.333 nan 8.240 nan 0.000 0.444 384 R N 0.821 121.329 120.500 0.015 0.000 2.081 384 R HA -0.004 4.340 4.340 0.007 0.000 0.235 384 R C 2.828 179.121 176.300 -0.012 0.000 1.131 384 R CA 1.311 57.407 56.100 -0.005 0.000 0.960 384 R CB -0.484 29.820 30.300 0.007 0.000 0.856 384 R HN 0.380 nan 8.270 nan 0.000 0.436 385 A N 1.102 123.900 122.820 -0.036 0.000 1.933 385 A HA -0.124 4.200 4.320 0.007 0.000 0.218 385 A C 2.348 179.901 177.584 -0.052 0.000 1.175 385 A CA 1.668 53.667 52.037 -0.063 0.000 0.628 385 A CB -0.574 18.343 19.000 -0.139 0.000 0.814 385 A HN 0.413 nan 8.150 nan 0.000 0.444 386 A N -0.496 122.288 122.820 -0.062 0.000 1.877 386 A HA -0.031 4.293 4.320 0.007 0.000 0.216 386 A C 2.231 179.893 177.584 0.131 0.000 1.186 386 A CA 1.876 53.925 52.037 0.020 0.000 0.620 386 A CB -0.983 18.057 19.000 0.067 0.000 0.822 386 A HN 0.412 nan 8.150 nan 0.000 0.443 387 V N -0.000 119.949 119.914 0.058 0.000 2.343 387 V HA -0.270 3.854 4.120 0.007 0.000 0.247 387 V C 2.638 178.824 176.094 0.154 0.000 1.051 387 V CA 2.235 64.591 62.300 0.095 0.000 1.036 387 V CB -0.853 30.924 31.823 -0.076 0.000 0.654 387 V HN 0.517 nan 8.190 nan 0.000 0.451 388 R N -0.683 119.874 120.500 0.095 0.000 2.081 388 R HA -0.159 4.185 4.340 0.007 0.000 0.235 388 R C 2.356 178.730 176.300 0.124 0.000 1.131 388 R CA 1.948 58.108 56.100 0.099 0.000 0.960 388 R CB -0.394 29.942 30.300 0.060 0.000 0.856 388 R HN 0.456 nan 8.270 nan 0.000 0.436 389 M N 0.287 119.952 119.600 0.108 0.000 2.117 389 M HA -0.147 4.337 4.480 0.007 0.000 0.262 389 M C 2.232 178.644 176.300 0.187 0.000 1.065 389 M CA 1.824 57.211 55.300 0.145 0.000 1.114 389 M CB -0.077 32.546 32.600 0.039 0.000 1.361 389 M HN 0.239 nan 8.290 nan 0.000 0.408 390 A N 0.287 123.151 122.820 0.073 0.000 1.858 390 A HA -0.220 4.104 4.320 0.007 0.000 0.216 390 A C 1.829 179.515 177.584 0.171 0.000 1.190 390 A CA 2.075 54.061 52.037 -0.084 0.000 0.617 390 A CB -0.908 17.765 19.000 -0.545 0.000 0.827 390 A HN 0.657 nan 8.150 nan 0.000 0.443 391 E N -0.227 120.144 120.200 0.285 0.000 2.118 391 E HA -0.223 4.131 4.350 0.007 0.000 0.195 391 E C 1.932 178.649 176.600 0.196 0.000 0.992 391 E CA 1.344 57.965 56.400 0.368 0.000 0.804 391 E CB -0.180 29.690 29.700 0.282 0.000 0.741 391 E HN 0.937 nan 8.360 nan 0.000 0.458 392 E N 0.038 120.318 120.200 0.133 0.000 2.502 392 E HA -0.113 4.241 4.350 0.007 0.000 0.194 392 E C 0.199 176.634 176.600 -0.275 0.000 1.062 392 E CA 0.673 57.048 56.400 -0.041 0.000 0.867 392 E CB 0.073 29.738 29.700 -0.057 0.000 0.888 392 E HN 0.382 nan 8.360 nan 0.000 0.510 393 H N 0.242 119.365 119.070 0.088 0.000 2.651 393 H HA 0.148 4.707 4.556 0.006 0.000 0.241 393 H C 0.886 176.287 175.328 0.121 0.000 1.225 393 H CA 0.275 56.377 56.048 0.091 0.000 0.942 393 H CB 1.071 30.881 29.762 0.081 0.000 1.996 393 H HN 0.199 nan 8.280 nan 0.000 0.600 394 S N -0.671 115.145 115.700 0.193 0.000 2.500 394 S HA -0.181 4.293 4.470 0.007 0.000 0.239 394 S C 1.741 176.443 174.600 0.170 0.000 0.989 394 S CA 1.016 59.334 58.200 0.196 0.000 0.951 394 S CB 0.188 63.458 63.200 0.117 0.000 0.759 394 S HN 0.504 nan 8.310 nan 0.000 0.523 395 E N -0.450 119.852 120.200 0.170 0.000 2.265 395 E HA -0.051 4.303 4.350 0.007 0.000 0.196 395 E C 1.220 178.038 176.600 0.363 0.000 0.996 395 E CA 1.168 57.686 56.400 0.197 0.000 0.832 395 E CB -0.030 29.755 29.700 0.141 0.000 0.756 395 E HN 0.744 nan 8.360 nan 0.000 0.491 396 F N -1.152 118.870 119.950 0.118 0.000 2.754 396 F HA 0.190 4.721 4.527 0.006 0.000 0.316 396 F C -0.093 175.636 175.800 -0.119 0.000 0.959 396 F CA -0.151 57.861 58.000 0.020 0.000 1.148 396 F CB 0.937 39.950 39.000 0.022 0.000 0.951 396 F HN -0.355 nan 8.300 nan 0.000 0.625 397 V N 3.717 123.558 119.914 -0.123 0.000 2.427 397 V HA 0.162 4.286 4.120 0.007 0.000 0.268 397 V C 1.145 177.110 176.094 -0.214 0.000 1.046 397 V CA 0.353 62.466 62.300 -0.311 0.000 0.970 397 V CB 0.759 32.444 31.823 -0.231 0.000 1.001 397 V HN 0.224 nan 8.190 nan 0.000 0.476 398 V N 2.148 121.841 119.914 -0.367 0.000 3.578 398 V HA 0.810 4.934 4.120 0.007 0.000 0.290 398 V C 0.704 176.670 176.094 -0.213 0.000 1.376 398 V CA 0.858 63.033 62.300 -0.209 0.000 1.083 398 V CB -0.244 31.390 31.823 -0.315 0.000 0.911 398 V HN 1.051 nan 8.190 nan 0.000 0.433 399 G N -0.025 108.418 108.800 -0.594 0.000 2.367 399 G HA2 0.406 4.370 3.960 0.007 0.000 0.272 399 G HA3 0.406 4.370 3.960 0.007 0.000 0.272 399 G C -1.710 172.470 174.900 -1.200 0.000 1.271 399 G CA -0.542 44.039 45.100 -0.865 0.000 0.893 399 G HN 0.189 nan 8.290 nan 0.000 0.485 400 F N -0.159 119.566 119.950 -0.376 0.000 2.576 400 F HA 0.678 5.211 4.527 0.010 0.000 0.313 400 F C 0.078 175.786 175.800 -0.153 0.000 1.078 400 F CA -1.097 56.745 58.000 -0.263 0.000 0.921 400 F CB 2.034 40.903 39.000 -0.218 0.000 1.232 400 F HN 0.179 nan 8.300 nan 0.000 0.459 401 I N 2.651 123.278 120.570 0.094 0.000 2.352 401 I HA 0.420 4.594 4.170 0.007 0.000 0.290 401 I C 0.033 176.233 176.117 0.139 0.000 1.036 401 I CA 0.015 61.375 61.300 0.099 0.000 1.336 401 I CB 0.323 38.365 38.000 0.070 0.000 1.407 401 I HN 0.718 nan 8.210 nan 0.000 0.497 402 S N 3.073 118.856 115.700 0.138 0.000 2.588 402 S HA 0.574 5.048 4.470 0.007 0.000 0.269 402 S C 0.370 175.021 174.600 0.085 0.000 1.157 402 S CA -0.304 57.960 58.200 0.107 0.000 0.824 402 S CB 1.440 64.708 63.200 0.113 0.000 1.126 402 S HN 0.639 nan 8.310 nan 0.000 0.464 403 G N 0.219 109.048 108.800 0.048 0.000 2.880 403 G HA2 0.445 4.409 3.960 0.007 0.000 0.209 403 G HA3 0.445 4.409 3.960 0.007 0.000 0.209 403 G C 0.404 175.316 174.900 0.022 0.000 1.157 403 G CA 0.561 45.682 45.100 0.035 0.000 0.779 403 G HN 1.671 nan 8.290 nan 0.000 0.539 404 S N -1.687 114.013 115.700 0.000 0.000 2.655 404 S HA 0.469 4.943 4.470 0.007 0.000 0.266 404 S C -0.698 173.808 174.600 -0.157 0.000 1.149 404 S CA -0.972 57.196 58.200 -0.054 0.000 0.818 404 S CB 1.524 64.692 63.200 -0.053 0.000 1.130 404 S HN 0.197 nan 8.310 nan 0.000 0.476 405 R N 0.375 120.690 120.500 -0.308 0.000 2.504 405 R HA 0.292 4.636 4.340 0.007 0.000 0.291 405 R C 0.963 177.081 176.300 -0.304 0.000 0.974 405 R CA 0.722 56.443 56.100 -0.631 0.000 1.077 405 R CB 0.209 30.263 30.300 -0.410 0.000 0.926 405 R HN 0.809 nan 8.270 nan 0.000 0.407 406 V N -0.214 119.593 119.914 -0.177 0.000 3.562 406 V HA 0.237 4.361 4.120 0.007 0.000 0.270 406 V C 0.261 176.304 176.094 -0.085 0.000 1.418 406 V CA 0.264 62.474 62.300 -0.150 0.000 1.033 406 V CB 0.894 32.513 31.823 -0.340 0.000 0.820 406 V HN 0.514 nan 8.190 nan 0.000 0.441 407 S N 0.060 115.853 115.700 0.156 0.000 2.536 407 S HA 0.640 5.114 4.470 0.007 0.000 0.298 407 S C 0.317 175.095 174.600 0.296 0.000 1.083 407 S CA -0.674 57.678 58.200 0.252 0.000 0.995 407 S CB 1.894 65.394 63.200 0.500 0.000 1.058 407 S HN 0.173 nan 8.310 nan 0.000 0.488 408 M N 2.294 122.018 119.600 0.206 0.000 2.495 408 M HA 0.205 4.689 4.480 0.007 0.000 0.237 408 M C 0.021 176.411 176.300 0.150 0.000 1.131 408 M CA 0.441 55.829 55.300 0.146 0.000 1.032 408 M CB -0.831 31.819 32.600 0.084 0.000 1.513 408 M HN 0.535 nan 8.290 nan 0.000 0.488 409 K N 2.263 122.782 120.400 0.197 0.000 2.349 409 K HA 0.098 4.422 4.320 0.007 0.000 0.288 409 K C -1.463 175.189 176.600 0.087 0.000 1.058 409 K CA -1.157 55.177 56.287 0.078 0.000 0.953 409 K CB 0.952 33.416 32.500 -0.060 0.000 0.997 409 K HN -0.049 nan 8.250 nan 0.000 0.477 410 P HA -0.159 nan 4.420 nan 0.000 0.233 410 P C 0.240 177.568 177.300 0.046 0.000 1.167 410 P CA 0.979 64.127 63.100 0.079 0.000 0.770 410 P CB 0.372 32.103 31.700 0.052 0.000 0.837 411 E N -0.258 119.891 120.200 -0.084 0.000 2.482 411 E HA -0.033 4.321 4.350 0.007 0.000 0.196 411 E C 0.311 176.857 176.600 -0.089 0.000 1.047 411 E CA -0.030 56.298 56.400 -0.121 0.000 0.869 411 E CB -0.767 28.810 29.700 -0.204 0.000 0.836 411 E HN 0.340 nan 8.360 nan 0.000 0.520 412 F N 1.363 121.322 119.950 0.015 0.000 2.404 412 F HA 0.307 4.839 4.527 0.008 0.000 0.345 412 F C 0.686 176.431 175.800 -0.093 0.000 1.110 412 F CA -1.091 56.860 58.000 -0.081 0.000 1.130 412 F CB 0.969 39.956 39.000 -0.020 0.000 1.129 412 F HN -0.251 nan 8.300 nan 0.000 0.500 413 L N 3.921 125.168 121.223 0.040 0.000 2.371 413 L HA 0.282 4.626 4.340 0.007 0.000 0.272 413 L C -0.745 176.053 176.870 -0.120 0.000 1.124 413 L CA -0.469 54.364 54.840 -0.010 0.000 0.816 413 L CB 0.601 42.614 42.059 -0.077 0.000 1.129 413 L HN 0.558 nan 8.230 nan 0.000 0.448 414 H N 2.968 122.124 119.070 0.144 0.000 2.587 414 H HA 0.534 5.093 4.556 0.005 0.000 0.325 414 H C -1.041 174.335 175.328 0.079 0.000 1.012 414 H CA -0.475 55.662 56.048 0.148 0.000 1.213 414 H CB 1.349 31.203 29.762 0.155 0.000 1.431 414 H HN 0.258 nan 8.280 nan 0.000 0.492 415 L N 3.026 124.331 121.223 0.136 0.000 2.322 415 L HA 0.465 4.809 4.340 0.007 0.000 0.281 415 L C -0.047 176.894 176.870 0.118 0.000 1.014 415 L CA -0.243 54.652 54.840 0.092 0.000 0.815 415 L CB 1.940 44.010 42.059 0.018 0.000 1.247 415 L HN 0.622 nan 8.230 nan 0.000 0.421 416 T N 4.260 118.881 114.554 0.112 0.000 2.833 416 T HA 0.515 4.869 4.350 0.007 0.000 0.297 416 T C -2.610 172.146 174.700 0.093 0.000 1.015 416 T CA -1.115 61.047 62.100 0.103 0.000 0.963 416 T CB 1.732 70.660 68.868 0.101 0.000 0.955 416 T HN 0.275 nan 8.240 nan 0.000 0.449 417 P HA 0.492 nan 4.420 nan 0.000 0.281 417 P C 0.470 177.813 177.300 0.071 0.000 1.281 417 P CA -0.145 63.000 63.100 0.075 0.000 0.811 417 P CB 0.562 32.299 31.700 0.062 0.000 1.154 418 G N -1.572 107.277 108.800 0.082 0.000 2.341 418 G HA2 -0.059 3.905 3.960 0.007 0.000 0.278 418 G HA3 -0.059 3.905 3.960 0.007 0.000 0.278 418 G C -0.586 174.475 174.900 0.267 0.000 1.111 418 G CA -0.246 44.890 45.100 0.061 0.000 0.982 418 G HN 0.480 nan 8.290 nan 0.000 0.502 419 V N 0.221 120.358 119.914 0.372 0.000 2.531 419 V HA 0.803 4.927 4.120 0.007 0.000 0.301 419 V C 0.114 176.333 176.094 0.208 0.000 1.034 419 V CA -0.536 61.928 62.300 0.273 0.000 0.865 419 V CB 1.990 33.911 31.823 0.164 0.000 0.995 419 V HN 0.600 nan 8.190 nan 0.000 0.424 420 Q N 1.911 121.823 119.800 0.186 0.000 2.435 420 Q HA 0.514 4.858 4.340 0.007 0.000 0.282 420 Q C 0.234 176.336 176.000 0.171 0.000 1.020 420 Q CA -0.796 55.075 55.803 0.114 0.000 0.820 420 Q CB 2.788 31.315 28.738 -0.351 0.000 1.436 420 Q HN 0.616 nan 8.270 nan 0.000 0.395 421 L N 0.404 121.705 121.223 0.130 0.000 2.056 421 L HA -0.054 4.290 4.340 0.007 0.000 0.207 421 L C 0.525 177.385 176.870 -0.017 0.000 1.078 421 L CA 1.123 55.933 54.840 -0.051 0.000 0.749 421 L CB -0.094 41.822 42.059 -0.239 0.000 0.901 421 L HN 0.530 nan 8.230 nan 0.000 0.433 422 E N 0.511 120.700 120.200 -0.018 0.000 2.349 422 E HA 0.356 4.710 4.350 0.007 0.000 0.265 422 E C -0.185 176.428 176.600 0.021 0.000 1.064 422 E CA -0.190 56.204 56.400 -0.009 0.000 0.886 422 E CB 1.131 30.817 29.700 -0.023 0.000 1.036 422 E HN 0.104 nan 8.360 nan 0.000 0.413 423 A N 0.899 123.740 122.820 0.036 0.000 2.407 423 A HA 0.595 4.919 4.320 0.007 0.000 0.248 423 A C 0.629 178.267 177.584 0.089 0.000 1.082 423 A CA 0.784 52.862 52.037 0.068 0.000 0.785 423 A CB 0.348 19.379 19.000 0.051 0.000 1.020 423 A HN 0.669 nan 8.150 nan 0.000 0.489 424 G N -0.644 108.245 108.800 0.148 0.000 2.332 424 G HA2 0.588 4.552 3.960 0.007 0.000 0.265 424 G HA3 0.588 4.552 3.960 0.007 0.000 0.265 424 G C -0.271 174.796 174.900 0.279 0.000 1.329 424 G CA 0.106 45.312 45.100 0.177 0.000 0.949 424 G HN 2.127 nan 8.290 nan 0.000 0.476 425 G N -1.020 107.943 108.800 0.272 0.000 2.634 425 G HA2 0.758 4.722 3.960 0.007 0.000 0.309 425 G HA3 0.758 4.722 3.960 0.007 0.000 0.309 425 G C -1.462 173.557 174.900 0.199 0.000 1.299 425 G CA 0.914 46.101 45.100 0.146 0.000 0.798 425 G HN 1.384 nan 8.290 nan 0.000 0.490 426 D N -2.177 118.264 120.400 0.069 0.000 2.650 426 D HA 0.284 4.928 4.640 0.007 0.000 0.255 426 D C 0.574 176.890 176.300 0.027 0.000 1.135 426 D CA -0.641 53.406 54.000 0.079 0.000 1.099 426 D CB 0.479 41.329 40.800 0.083 0.000 1.273 426 D HN 0.319 nan 8.370 nan 0.000 0.628 427 N N -0.601 118.112 118.700 0.022 0.000 2.383 427 N HA 0.027 4.771 4.740 0.007 0.000 0.192 427 N C 0.321 175.827 175.510 -0.006 0.000 1.141 427 N CA 0.100 53.155 53.050 0.008 0.000 0.851 427 N CB 0.139 38.632 38.487 0.010 0.000 0.976 427 N HN 0.425 nan 8.380 nan 0.000 0.465 428 L N -0.616 120.598 121.223 -0.015 0.000 3.291 428 L HA 0.400 4.744 4.340 0.007 0.000 0.307 428 L C 0.795 177.640 176.870 -0.042 0.000 1.303 428 L CA -0.172 54.653 54.840 -0.026 0.000 0.949 428 L CB 0.542 42.587 42.059 -0.024 0.000 1.375 428 L HN 0.236 nan 8.230 nan 0.000 0.596 429 G N -0.056 108.716 108.800 -0.048 0.000 2.175 429 G HA2 -0.318 3.646 3.960 0.007 0.000 0.244 429 G HA3 -0.318 3.646 3.960 0.007 0.000 0.244 429 G C 0.219 175.059 174.900 -0.100 0.000 0.982 429 G CA 0.103 45.165 45.100 -0.062 0.000 0.641 429 G HN 0.393 nan 8.290 nan 0.000 0.527 430 Q N 1.180 120.899 119.800 -0.136 0.000 2.352 430 Q HA 0.602 4.946 4.340 0.007 0.000 0.260 430 Q C 0.273 176.071 176.000 -0.337 0.000 0.976 430 Q CA 0.447 56.096 55.803 -0.257 0.000 0.881 430 Q CB 0.363 28.905 28.738 -0.326 0.000 1.235 430 Q HN 0.587 nan 8.270 nan 0.000 0.419 431 Q N 2.607 122.183 119.800 -0.373 0.000 2.365 431 Q HA 0.446 4.790 4.340 0.007 0.000 0.269 431 Q C -1.302 174.461 176.000 -0.395 0.000 1.061 431 Q CA -0.761 54.866 55.803 -0.292 0.000 0.816 431 Q CB 1.723 30.386 28.738 -0.125 0.000 1.325 431 Q HN 0.583 nan 8.270 nan 0.000 0.446 432 Y N 0.699 121.013 120.300 0.023 0.000 2.429 432 Y HA 0.447 5.003 4.550 0.009 0.000 0.342 432 Y C -0.284 175.638 175.900 0.037 0.000 1.004 432 Y CA -0.727 57.394 58.100 0.034 0.000 1.075 432 Y CB 1.842 40.327 38.460 0.042 0.000 1.214 432 Y HN 0.622 nan 8.280 nan 0.000 0.455 433 N N -0.524 118.306 118.700 0.218 0.000 2.405 433 N HA 0.575 5.319 4.740 0.007 0.000 0.285 433 N C -1.266 174.333 175.510 0.149 0.000 1.262 433 N CA -0.944 52.190 53.050 0.140 0.000 0.773 433 N CB 1.681 40.225 38.487 0.095 0.000 1.490 433 N HN 0.575 nan 8.380 nan 0.000 0.486 434 S N -0.047 115.719 115.700 0.110 0.000 2.652 434 S HA 0.408 4.882 4.470 0.007 0.000 0.270 434 S C -1.902 172.768 174.600 0.116 0.000 1.243 434 S CA -0.985 57.280 58.200 0.109 0.000 0.999 434 S CB 1.671 64.911 63.200 0.066 0.000 0.973 434 S HN 0.295 nan 8.310 nan 0.000 0.544 435 P HA -0.184 nan 4.420 nan 0.000 0.215 435 P C 1.688 179.050 177.300 0.102 0.000 1.157 435 P CA 1.424 64.607 63.100 0.139 0.000 0.874 435 P CB -0.013 31.780 31.700 0.156 0.000 0.790 436 Q N -0.487 119.357 119.800 0.075 0.000 2.061 436 Q HA -0.271 4.073 4.340 0.007 0.000 0.204 436 Q C 2.270 178.299 176.000 0.048 0.000 0.984 436 Q CA 1.890 57.725 55.803 0.054 0.000 0.846 436 Q CB -0.355 28.404 28.738 0.035 0.000 0.902 436 Q HN 0.096 nan 8.270 nan 0.000 0.421 437 E N -0.662 119.568 120.200 0.050 0.000 2.051 437 E HA -0.153 4.201 4.350 0.007 0.000 0.192 437 E C 1.763 178.391 176.600 0.046 0.000 0.991 437 E CA 1.572 57.998 56.400 0.042 0.000 0.799 437 E CB -0.166 29.561 29.700 0.045 0.000 0.748 437 E HN 0.228 nan 8.360 nan 0.000 0.449 438 V N 0.510 120.463 119.914 0.066 0.000 2.407 438 V HA -0.144 3.980 4.120 0.007 0.000 0.245 438 V C 2.207 178.342 176.094 0.069 0.000 1.041 438 V CA 1.284 63.625 62.300 0.068 0.000 1.040 438 V CB -0.275 31.602 31.823 0.090 0.000 0.671 438 V HN 0.326 nan 8.190 nan 0.000 0.455 439 I N 0.419 121.041 120.570 0.087 0.000 2.296 439 I HA 0.020 4.194 4.170 0.007 0.000 0.242 439 I C 2.533 178.689 176.117 0.065 0.000 1.087 439 I CA 1.766 63.126 61.300 0.101 0.000 1.393 439 I CB -1.847 36.238 38.000 0.142 0.000 1.093 439 I HN 0.343 nan 8.210 nan 0.000 0.421 440 G N 1.004 109.832 108.800 0.047 0.000 2.505 440 G HA2 -0.213 3.751 3.960 0.007 0.000 0.214 440 G HA3 -0.213 3.751 3.960 0.007 0.000 0.214 440 G C 1.790 176.693 174.900 0.004 0.000 1.237 440 G CA 0.417 45.526 45.100 0.016 0.000 0.802 440 G HN 0.169 nan 8.290 nan 0.000 0.549 441 K N 0.364 120.768 120.400 0.008 0.000 2.062 441 K HA 0.042 4.366 4.320 0.007 0.000 0.205 441 K C 2.571 179.167 176.600 -0.006 0.000 1.051 441 K CA 0.649 56.936 56.287 -0.000 0.000 0.941 441 K CB -0.092 32.410 32.500 0.005 0.000 0.719 441 K HN 0.175 nan 8.250 nan 0.000 0.440 442 R N -0.989 119.510 120.500 -0.001 0.000 2.300 442 R HA 0.059 4.403 4.340 0.007 0.000 0.199 442 R C 0.888 177.163 176.300 -0.042 0.000 0.920 442 R CA 0.561 56.651 56.100 -0.017 0.000 1.046 442 R CB 0.346 30.644 30.300 -0.005 0.000 0.984 442 R HN 0.372 nan 8.270 nan 0.000 0.493 443 G N 1.383 110.169 108.800 -0.023 0.000 2.160 443 G HA2 -0.304 3.660 3.960 0.007 0.000 0.251 443 G HA3 -0.304 3.660 3.960 0.007 0.000 0.251 443 G C 0.102 174.979 174.900 -0.039 0.000 1.008 443 G CA 0.577 45.657 45.100 -0.033 0.000 0.724 443 G HN 0.348 nan 8.290 nan 0.000 0.514 444 S N -1.092 114.616 115.700 0.013 0.000 2.624 444 S HA 0.497 4.971 4.470 0.007 0.000 0.263 444 S C 1.225 175.932 174.600 0.178 0.000 1.287 444 S CA 0.215 58.465 58.200 0.083 0.000 0.990 444 S CB 0.702 63.963 63.200 0.101 0.000 0.950 444 S HN 0.234 nan 8.310 nan 0.000 0.561 445 D N 0.769 121.312 120.400 0.239 0.000 2.338 445 D HA 0.283 4.927 4.640 0.007 0.000 0.224 445 D C 0.008 176.406 176.300 0.164 0.000 0.967 445 D CA 0.842 55.008 54.000 0.277 0.000 0.896 445 D CB 0.282 41.247 40.800 0.275 0.000 1.028 445 D HN 0.393 nan 8.370 nan 0.000 0.493 446 I N 1.702 122.336 120.570 0.108 0.000 2.582 446 I HA 0.255 4.429 4.170 0.007 0.000 0.292 446 I C -0.345 175.825 176.117 0.089 0.000 1.066 446 I CA -1.033 60.301 61.300 0.057 0.000 1.053 446 I CB 2.820 40.814 38.000 -0.009 0.000 1.241 446 I HN -0.159 nan 8.210 nan 0.000 0.421 447 I N 4.065 124.693 120.570 0.095 0.000 2.396 447 I HA 0.539 4.713 4.170 0.007 0.000 0.292 447 I C -0.733 175.418 176.117 0.056 0.000 0.999 447 I CA -0.312 61.043 61.300 0.092 0.000 1.310 447 I CB 1.090 39.163 38.000 0.123 0.000 1.404 447 I HN 0.384 nan 8.210 nan 0.000 0.496 448 I N 6.526 127.127 120.570 0.052 0.000 2.339 448 I HA 0.413 4.587 4.170 0.007 0.000 0.290 448 I C -0.693 175.409 176.117 -0.025 0.000 0.994 448 I CA -0.715 60.599 61.300 0.024 0.000 1.191 448 I CB 1.734 39.772 38.000 0.063 0.000 1.343 448 I HN 0.392 nan 8.210 nan 0.000 0.458 449 V N 5.851 125.701 119.914 -0.106 0.000 2.525 449 V HA 0.517 4.641 4.120 0.007 0.000 0.299 449 V C 0.523 176.505 176.094 -0.188 0.000 1.034 449 V CA -0.341 61.829 62.300 -0.216 0.000 0.863 449 V CB 1.346 32.846 31.823 -0.538 0.000 0.999 449 V HN 0.931 nan 8.190 nan 0.000 0.423 450 G N 3.261 111.990 108.800 -0.119 0.000 2.543 450 G HA2 0.108 4.072 3.960 0.007 0.000 0.221 450 G HA3 0.108 4.072 3.960 0.007 0.000 0.221 450 G C 1.106 175.948 174.900 -0.098 0.000 1.902 450 G CA -0.110 44.940 45.100 -0.083 0.000 0.838 450 G HN 0.546 nan 8.290 nan 0.000 0.650 451 R N 0.293 120.765 120.500 -0.047 0.000 2.133 451 R HA -0.100 4.244 4.340 0.007 0.000 0.247 451 R C 2.669 178.911 176.300 -0.097 0.000 1.151 451 R CA 1.317 57.386 56.100 -0.051 0.000 0.971 451 R CB -0.684 29.617 30.300 0.000 0.000 0.866 451 R HN 0.405 nan 8.270 nan 0.000 0.447 452 G N 0.625 109.320 108.800 -0.175 0.000 2.507 452 G HA2 -0.256 3.708 3.960 0.007 0.000 0.221 452 G HA3 -0.256 3.708 3.960 0.007 0.000 0.221 452 G C 1.346 176.241 174.900 -0.009 0.000 1.119 452 G CA 1.013 46.046 45.100 -0.111 0.000 0.751 452 G HN 0.252 nan 8.290 nan 0.000 0.574 453 I N -0.071 120.419 120.570 -0.133 0.000 2.685 453 I HA 0.100 4.274 4.170 0.007 0.000 0.251 453 I C 2.335 178.431 176.117 -0.035 0.000 1.102 453 I CA -0.113 61.157 61.300 -0.049 0.000 1.442 453 I CB -0.002 37.929 38.000 -0.115 0.000 1.194 453 I HN -0.034 nan 8.210 nan 0.000 0.448 454 I N 1.248 121.784 120.570 -0.057 0.000 2.335 454 I HA -0.247 3.927 4.170 0.007 0.000 0.251 454 I C 2.717 178.820 176.117 -0.023 0.000 1.129 454 I CA 1.847 63.123 61.300 -0.039 0.000 1.402 454 I CB -1.232 36.743 38.000 -0.040 0.000 1.069 454 I HN 0.324 nan 8.210 nan 0.000 0.424 455 S N 0.739 116.427 115.700 -0.020 0.000 2.481 455 S HA 0.153 4.627 4.470 0.007 0.000 0.231 455 S C 1.264 175.861 174.600 -0.004 0.000 0.996 455 S CA 0.142 58.335 58.200 -0.011 0.000 0.942 455 S CB -0.385 62.807 63.200 -0.013 0.000 0.768 455 S HN 0.317 nan 8.310 nan 0.000 0.520 456 A N 0.984 123.805 122.820 0.002 0.000 2.425 456 A HA 0.758 5.082 4.320 0.007 0.000 0.242 456 A C 1.604 179.189 177.584 0.002 0.000 1.077 456 A CA 0.079 52.121 52.037 0.008 0.000 0.781 456 A CB -0.167 18.847 19.000 0.023 0.000 1.020 456 A HN 0.670 nan 8.150 nan 0.000 0.494 457 A N 0.673 123.494 122.820 0.001 0.000 1.873 457 A HA -0.002 4.322 4.320 0.007 0.000 0.215 457 A C 0.972 178.554 177.584 -0.002 0.000 1.186 457 A CA 1.847 53.883 52.037 -0.002 0.000 0.616 457 A CB -0.262 18.736 19.000 -0.002 0.000 0.823 457 A HN 0.778 nan 8.150 nan 0.000 0.442 458 D N -1.368 119.032 120.400 -0.000 0.000 2.473 458 D HA 0.445 5.088 4.640 0.007 0.000 0.226 458 D C 0.839 177.140 176.300 0.002 0.000 1.089 458 D CA -0.393 53.606 54.000 -0.002 0.000 0.883 458 D CB 0.751 41.550 40.800 -0.002 0.000 1.029 458 D HN 0.019 nan 8.370 nan 0.000 0.517 459 R N 2.080 122.577 120.500 -0.005 0.000 2.148 459 R HA 0.002 4.346 4.340 0.007 0.000 0.227 459 R C 1.713 178.008 176.300 -0.008 0.000 1.103 459 R CA 0.437 56.533 56.100 -0.007 0.000 0.983 459 R CB -0.206 30.081 30.300 -0.022 0.000 0.874 459 R HN 0.401 nan 8.270 nan 0.000 0.451 460 L N 0.904 122.119 121.223 -0.014 0.000 2.044 460 L HA -0.067 4.277 4.340 0.007 0.000 0.205 460 L C 2.052 178.920 176.870 -0.002 0.000 1.075 460 L CA 1.866 56.696 54.840 -0.018 0.000 0.747 460 L CB -0.641 41.403 42.059 -0.025 0.000 0.903 460 L HN 0.235 nan 8.230 nan 0.000 0.435 461 E N -0.387 119.814 120.200 0.001 0.000 2.097 461 E HA -0.289 4.065 4.350 0.007 0.000 0.196 461 E C 2.006 178.620 176.600 0.022 0.000 1.000 461 E CA 1.455 57.858 56.400 0.005 0.000 0.804 461 E CB -0.174 29.527 29.700 0.001 0.000 0.740 461 E HN 0.620 nan 8.360 nan 0.000 0.454 462 A N 1.104 123.950 122.820 0.043 0.000 1.898 462 A HA -0.058 4.266 4.320 0.007 0.000 0.216 462 A C 2.401 180.098 177.584 0.188 0.000 1.181 462 A CA 1.754 53.854 52.037 0.105 0.000 0.620 462 A CB -0.729 18.346 19.000 0.126 0.000 0.819 462 A HN 0.427 nan 8.150 nan 0.000 0.442 463 A N -0.400 122.487 122.820 0.113 0.000 1.908 463 A HA -0.175 4.149 4.320 0.007 0.000 0.218 463 A C 1.971 179.614 177.584 0.098 0.000 1.181 463 A CA 1.743 53.839 52.037 0.099 0.000 0.627 463 A CB -0.446 18.558 19.000 0.006 0.000 0.818 463 A HN 0.460 nan 8.150 nan 0.000 0.445 464 E N -0.803 119.427 120.200 0.050 0.000 2.110 464 E HA -0.216 4.138 4.350 0.007 0.000 0.193 464 E C 1.997 178.620 176.600 0.038 0.000 0.988 464 E CA 1.486 57.904 56.400 0.031 0.000 0.804 464 E CB -0.399 29.305 29.700 0.007 0.000 0.745 464 E HN 0.772 nan 8.360 nan 0.000 0.458 465 M N -0.471 119.141 119.600 0.020 0.000 2.086 465 M HA -0.217 4.267 4.480 0.007 0.000 0.261 465 M C 1.929 178.184 176.300 -0.075 0.000 1.067 465 M CA 1.563 56.830 55.300 -0.055 0.000 1.116 465 M CB -0.222 32.298 32.600 -0.134 0.000 1.348 465 M HN 0.019 nan 8.290 nan 0.000 0.407 466 Y N -0.129 120.182 120.300 0.018 0.000 2.242 466 Y HA -0.144 4.410 4.550 0.006 0.000 0.291 466 Y C 2.678 178.616 175.900 0.063 0.000 1.137 466 Y CA 1.939 60.059 58.100 0.033 0.000 1.181 466 Y CB -0.522 37.948 38.460 0.016 0.000 0.989 466 Y HN 0.293 nan 8.280 nan 0.000 0.527 467 R N 0.897 121.513 120.500 0.194 0.000 2.070 467 R HA -0.194 4.150 4.340 0.007 0.000 0.233 467 R C 2.002 178.416 176.300 0.189 0.000 1.137 467 R CA 1.964 58.158 56.100 0.156 0.000 0.945 467 R CB -0.156 30.186 30.300 0.071 0.000 0.845 467 R HN 0.244 nan 8.270 nan 0.000 0.430 468 K N -0.126 120.355 120.400 0.135 0.000 2.097 468 K HA -0.090 4.234 4.320 0.007 0.000 0.206 468 K C 2.106 178.814 176.600 0.180 0.000 1.049 468 K CA 1.287 57.669 56.287 0.158 0.000 0.933 468 K CB -0.128 32.423 32.500 0.085 0.000 0.717 468 K HN 0.253 nan 8.250 nan 0.000 0.442 469 A N 1.563 124.456 122.820 0.122 0.000 1.877 469 A HA -0.134 4.190 4.320 0.007 0.000 0.216 469 A C 2.376 180.060 177.584 0.166 0.000 1.186 469 A CA 1.963 54.062 52.037 0.103 0.000 0.620 469 A CB -0.693 18.326 19.000 0.031 0.000 0.822 469 A HN 0.334 nan 8.150 nan 0.000 0.443 470 A N -1.804 121.150 122.820 0.224 0.000 1.929 470 A HA -0.095 4.229 4.320 0.007 0.000 0.216 470 A C 2.123 179.907 177.584 0.334 0.000 1.176 470 A CA 1.106 53.295 52.037 0.253 0.000 0.628 470 A CB -0.820 18.333 19.000 0.254 0.000 0.816 470 A HN 0.816 nan 8.150 nan 0.000 0.444 471 W N 1.085 122.498 121.300 0.189 0.000 2.355 471 W HA -0.152 4.512 4.660 0.007 0.000 0.309 471 W C 1.764 178.437 176.519 0.258 0.000 1.206 471 W CA 1.905 59.409 57.345 0.265 0.000 1.284 471 W CB -0.035 29.547 29.460 0.203 0.000 1.145 471 W HN 0.383 nan 8.180 nan 0.000 0.502 472 E N 0.344 120.703 120.200 0.266 0.000 2.110 472 E HA -0.162 4.192 4.350 0.007 0.000 0.193 472 E C 2.222 178.827 176.600 0.007 0.000 0.988 472 E CA 1.377 57.836 56.400 0.098 0.000 0.804 472 E CB -0.902 28.869 29.700 0.119 0.000 0.745 472 E HN 0.299 nan 8.360 nan 0.000 0.458 473 A N 0.871 123.727 122.820 0.060 0.000 1.933 473 A HA -0.217 4.107 4.320 0.007 0.000 0.218 473 A C 2.158 179.738 177.584 -0.006 0.000 1.175 473 A CA 1.593 53.651 52.037 0.034 0.000 0.628 473 A CB -0.820 18.227 19.000 0.079 0.000 0.814 473 A HN 0.400 nan 8.150 nan 0.000 0.444 474 Y N 0.480 120.697 120.300 -0.138 0.000 2.200 474 Y HA -0.109 4.445 4.550 0.006 0.000 0.290 474 Y C 1.841 177.521 175.900 -0.367 0.000 1.137 474 Y CA 1.627 59.571 58.100 -0.259 0.000 1.163 474 Y CB -0.425 37.845 38.460 -0.316 0.000 0.988 474 Y HN 0.180 nan 8.280 nan 0.000 0.518 475 L N -0.416 120.349 121.223 -0.762 0.000 2.042 475 L HA -0.253 4.091 4.340 0.007 0.000 0.210 475 L C 2.534 179.140 176.870 -0.439 0.000 1.076 475 L CA 1.746 56.148 54.840 -0.729 0.000 0.749 475 L CB -0.784 41.031 42.059 -0.406 0.000 0.893 475 L HN 0.214 nan 8.230 nan 0.000 0.432 476 S N -0.885 114.652 115.700 -0.272 0.000 2.402 476 S HA -0.155 4.319 4.470 0.007 0.000 0.229 476 S C 2.041 176.533 174.600 -0.181 0.000 1.021 476 S CA 0.938 59.032 58.200 -0.176 0.000 0.974 476 S CB -0.192 62.948 63.200 -0.100 0.000 0.800 476 S HN 0.327 nan 8.310 nan 0.000 0.484 477 R N 0.286 120.659 120.500 -0.212 0.000 2.115 477 R HA 0.048 4.392 4.340 0.007 0.000 0.226 477 R C 1.957 178.127 176.300 -0.216 0.000 1.100 477 R CA 0.720 56.716 56.100 -0.172 0.000 0.980 477 R CB -0.204 30.019 30.300 -0.129 0.000 0.875 477 R HN 0.246 nan 8.270 nan 0.000 0.445 478 L N -0.581 120.432 121.223 -0.350 0.000 2.056 478 L HA 0.126 4.470 4.340 0.007 0.000 0.207 478 L C 1.004 177.740 176.870 -0.223 0.000 1.078 478 L CA 1.898 56.531 54.840 -0.344 0.000 0.749 478 L CB -0.093 41.636 42.059 -0.549 0.000 0.901 478 L HN 0.348 nan 8.230 nan 0.000 0.433 479 G N 0.000 108.676 108.800 -0.207 0.000 5.446 479 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 479 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 479 G CA 0.000 45.016 45.100 -0.141 0.000 0.502 479 G HN 0.000 nan 8.290 nan 0.000 0.925