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 3eww_1_B DATA FIRST_RESID 223 DATA SEQUENCE MELSFGARAE LPRIHPVASK LLRLMQKKET NLCLSADVSL ARELLQLADA DATA SEQUENCE LGPSICMLKT HVDILNDFTL DVMKELITLA KCHEFLIFEN RKFADIGNTV DATA SEQUENCE KKQYEGGIFK IASWADLVNA HVVPGSGVVK GLQEVGLPLH RGCLLIAEMS DATA SEQUENCE STGSLATGDY TRAAVRMAEE HSEFVVGFIS GSRVSMKPEF LHLTPGVQLE DATA SEQUENCE AGGDNLGQQY NSPQEVIGKR GSDIIIVGRG IISAADRLEA AEMYRKAAWE DATA SEQUENCE AYLSRLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 223 M HA 0.000 nan 4.480 nan 0.000 0.227 223 M C 0.000 176.291 176.300 -0.015 0.000 1.140 223 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 223 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 224 E N 2.277 122.457 120.200 -0.034 0.000 2.227 224 E HA 0.715 5.070 4.350 0.008 0.000 0.282 224 E C -1.401 175.168 176.600 -0.052 0.000 1.015 224 E CA -0.108 56.265 56.400 -0.045 0.000 0.823 224 E CB 1.233 30.883 29.700 -0.084 0.000 1.081 224 E HN 0.537 nan 8.360 nan 0.000 0.396 225 L N 2.891 124.095 121.223 -0.032 0.000 2.334 225 L HA 0.439 4.783 4.340 0.008 0.000 0.273 225 L C 0.206 177.055 176.870 -0.036 0.000 1.013 225 L CA -1.077 53.751 54.840 -0.021 0.000 0.816 225 L CB 1.860 43.930 42.059 0.019 0.000 1.278 225 L HN 0.655 nan 8.230 nan 0.000 0.431 226 S N 0.542 116.228 115.700 -0.024 0.000 2.580 226 S HA 0.112 4.587 4.470 0.008 0.000 0.266 226 S C 1.028 175.667 174.600 0.064 0.000 1.354 226 S CA -0.275 57.932 58.200 0.012 0.000 1.008 226 S CB 0.391 63.638 63.200 0.079 0.000 0.898 226 S HN 0.382 nan 8.310 nan 0.000 0.555 227 F N 1.650 121.730 119.950 0.216 0.000 2.126 227 F HA 0.079 4.610 4.527 0.007 0.000 0.299 227 F C 2.727 178.591 175.800 0.108 0.000 1.096 227 F CA 1.326 59.385 58.000 0.098 0.000 1.255 227 F CB -1.501 37.514 39.000 0.025 0.000 0.997 227 F HN 0.794 nan 8.300 nan 0.000 0.479 228 G N -0.713 108.267 108.800 0.300 0.000 2.422 228 G HA2 -0.129 3.835 3.960 0.008 0.000 0.218 228 G HA3 -0.129 3.835 3.960 0.008 0.000 0.218 228 G C 1.887 176.871 174.900 0.140 0.000 1.146 228 G CA 0.871 46.092 45.100 0.202 0.000 0.769 228 G HN 0.482 nan 8.290 nan 0.000 0.547 229 A N 0.749 123.643 122.820 0.122 0.000 1.897 229 A HA 0.084 4.409 4.320 0.008 0.000 0.215 229 A C 2.413 180.046 177.584 0.082 0.000 1.181 229 A CA 1.375 53.461 52.037 0.082 0.000 0.620 229 A CB -0.328 18.706 19.000 0.058 0.000 0.821 229 A HN 0.331 nan 8.150 nan 0.000 0.443 230 R N -0.327 120.240 120.500 0.111 0.000 2.120 230 R HA -0.070 4.275 4.340 0.008 0.000 0.234 230 R C 2.272 178.626 176.300 0.090 0.000 1.123 230 R CA 1.034 57.198 56.100 0.107 0.000 0.975 230 R CB -0.439 29.956 30.300 0.159 0.000 0.866 230 R HN 0.501 nan 8.270 nan 0.000 0.446 231 A N 1.125 124.008 122.820 0.104 0.000 2.070 231 A HA -0.171 4.153 4.320 0.008 0.000 0.220 231 A C 1.440 179.055 177.584 0.051 0.000 1.159 231 A CA 1.299 53.383 52.037 0.078 0.000 0.656 231 A CB -0.143 18.910 19.000 0.088 0.000 0.800 231 A HN 0.344 nan 8.150 nan 0.000 0.453 232 E N -0.773 119.456 120.200 0.049 0.000 2.481 232 E HA 0.232 4.587 4.350 0.008 0.000 0.198 232 E C -0.435 176.176 176.600 0.019 0.000 1.027 232 E CA -0.471 55.948 56.400 0.032 0.000 0.900 232 E CB 0.112 29.833 29.700 0.035 0.000 0.993 232 E HN 0.537 nan 8.360 nan 0.000 0.482 233 L N 1.997 123.231 121.223 0.017 0.000 2.485 233 L HA -0.006 4.339 4.340 0.008 0.000 0.275 233 L C -1.371 175.492 176.870 -0.013 0.000 1.207 233 L CA -1.057 53.784 54.840 0.001 0.000 0.855 233 L CB 0.253 42.309 42.059 -0.006 0.000 1.114 233 L HN -0.124 nan 8.230 nan 0.000 0.485 234 P HA -0.147 nan 4.420 nan 0.000 0.216 234 P C 0.817 178.095 177.300 -0.036 0.000 1.150 234 P CA 1.491 64.577 63.100 -0.023 0.000 0.843 234 P CB 0.149 31.836 31.700 -0.021 0.000 0.787 235 R N -1.500 118.969 120.500 -0.051 0.000 2.388 235 R HA 0.200 4.545 4.340 0.008 0.000 0.247 235 R C 0.429 176.686 176.300 -0.072 0.000 0.931 235 R CA -0.566 55.493 56.100 -0.068 0.000 1.082 235 R CB -0.428 29.816 30.300 -0.093 0.000 1.135 235 R HN 0.193 nan 8.270 nan 0.000 0.525 236 I N 1.318 121.857 120.570 -0.052 0.000 2.588 236 I HA -0.086 4.088 4.170 0.008 0.000 0.283 236 I C 0.574 176.685 176.117 -0.010 0.000 1.119 236 I CA -0.068 61.215 61.300 -0.030 0.000 1.419 236 I CB 0.244 38.239 38.000 -0.008 0.000 1.394 236 I HN 0.128 nan 8.210 nan 0.000 0.562 237 H N 9.149 128.170 119.070 -0.082 0.000 2.732 237 H HA 0.164 4.725 4.556 0.008 0.000 0.351 237 H C -1.905 173.375 175.328 -0.082 0.000 1.090 237 H CA -1.498 54.497 56.048 -0.089 0.000 1.431 237 H CB 1.346 31.052 29.762 -0.094 0.000 1.447 237 H HN 0.446 nan 8.280 nan 0.000 0.582 238 P HA -0.190 nan 4.420 nan 0.000 0.216 238 P C 1.690 179.061 177.300 0.118 0.000 1.150 238 P CA 0.763 63.820 63.100 -0.071 0.000 0.843 238 P CB 0.234 31.811 31.700 -0.204 0.000 0.787 239 V N -0.297 119.811 119.914 0.323 0.000 2.427 239 V HA -0.202 3.922 4.120 0.008 0.000 0.248 239 V C 2.225 178.364 176.094 0.075 0.000 1.051 239 V CA 2.197 64.602 62.300 0.175 0.000 1.048 239 V CB -1.281 30.611 31.823 0.116 0.000 0.666 239 V HN 0.059 nan 8.190 nan 0.000 0.456 240 A N -1.127 121.739 122.820 0.075 0.000 1.898 240 A HA -0.198 4.127 4.320 0.008 0.000 0.216 240 A C 2.550 180.152 177.584 0.029 0.000 1.181 240 A CA 2.187 54.230 52.037 0.010 0.000 0.620 240 A CB -0.979 18.022 19.000 0.002 0.000 0.819 240 A HN 0.552 nan 8.150 nan 0.000 0.442 241 S N -0.455 115.274 115.700 0.048 0.000 2.368 241 S HA -0.218 4.256 4.470 0.008 0.000 0.225 241 S C 2.132 176.759 174.600 0.044 0.000 1.030 241 S CA 1.983 60.210 58.200 0.044 0.000 0.999 241 S CB -0.333 62.889 63.200 0.036 0.000 0.844 241 S HN 0.615 nan 8.310 nan 0.000 0.459 242 K N 0.151 120.580 120.400 0.047 0.000 2.032 242 K HA -0.137 4.188 4.320 0.008 0.000 0.209 242 K C 2.193 178.811 176.600 0.030 0.000 1.048 242 K CA 1.659 57.972 56.287 0.044 0.000 0.927 242 K CB -0.418 32.114 32.500 0.054 0.000 0.712 242 K HN 0.389 nan 8.250 nan 0.000 0.441 243 L N 1.517 122.750 121.223 0.016 0.000 2.017 243 L HA -0.143 4.202 4.340 0.008 0.000 0.208 243 L C 2.020 178.872 176.870 -0.029 0.000 1.073 243 L CA 1.577 56.411 54.840 -0.010 0.000 0.745 243 L CB -0.423 41.613 42.059 -0.039 0.000 0.894 243 L HN 0.240 nan 8.230 nan 0.000 0.432 244 L N -0.785 120.431 121.223 -0.011 0.000 2.083 244 L HA -0.193 4.151 4.340 0.008 0.000 0.209 244 L C 2.795 179.710 176.870 0.075 0.000 1.083 244 L CA 1.318 56.168 54.840 0.017 0.000 0.752 244 L CB -0.526 41.587 42.059 0.090 0.000 0.899 244 L HN 0.244 nan 8.230 nan 0.000 0.433 245 R N 0.093 120.634 120.500 0.068 0.000 2.081 245 R HA -0.162 4.183 4.340 0.008 0.000 0.235 245 R C 2.251 178.591 176.300 0.066 0.000 1.131 245 R CA 1.646 57.794 56.100 0.079 0.000 0.960 245 R CB -0.494 29.842 30.300 0.061 0.000 0.856 245 R HN 0.333 nan 8.270 nan 0.000 0.436 246 L N -1.963 119.283 121.223 0.039 0.000 2.240 246 L HA 0.063 4.408 4.340 0.008 0.000 0.211 246 L C 2.071 178.946 176.870 0.008 0.000 1.106 246 L CA 1.403 56.259 54.840 0.027 0.000 0.793 246 L CB -0.508 41.569 42.059 0.031 0.000 0.927 246 L HN -0.012 nan 8.230 nan 0.000 0.446 247 M N -0.321 119.275 119.600 -0.008 0.000 2.067 247 M HA -0.189 4.295 4.480 0.008 0.000 0.260 247 M C 2.485 178.842 176.300 0.095 0.000 1.069 247 M CA 2.000 57.279 55.300 -0.034 0.000 1.117 247 M CB -0.401 32.061 32.600 -0.230 0.000 1.334 247 M HN 0.372 nan 8.290 nan 0.000 0.407 248 Q N 0.915 120.857 119.800 0.237 0.000 2.061 248 Q HA -0.202 4.143 4.340 0.008 0.000 0.204 248 Q C 1.890 177.980 176.000 0.149 0.000 0.984 248 Q CA 1.927 57.942 55.803 0.353 0.000 0.846 248 Q CB -0.220 28.711 28.738 0.321 0.000 0.902 248 Q HN 0.389 nan 8.270 nan 0.000 0.421 249 K N -0.295 120.147 120.400 0.071 0.000 2.097 249 K HA -0.137 4.188 4.320 0.008 0.000 0.205 249 K C 1.291 177.863 176.600 -0.048 0.000 1.050 249 K CA 1.418 57.720 56.287 0.026 0.000 0.938 249 K CB 0.055 32.572 32.500 0.029 0.000 0.718 249 K HN 0.078 nan 8.250 nan 0.000 0.442 250 K N 0.396 120.733 120.400 -0.105 0.000 2.367 250 K HA 0.062 4.386 4.320 0.008 0.000 0.194 250 K C -0.632 175.748 176.600 -0.367 0.000 1.027 250 K CA 0.156 56.345 56.287 -0.162 0.000 1.075 250 K CB 0.601 33.044 32.500 -0.095 0.000 0.845 250 K HN 0.170 nan 8.250 nan 0.000 0.529 251 E N 1.184 120.996 120.200 -0.647 0.000 2.252 251 E HA -0.201 4.154 4.350 0.008 0.000 0.218 251 E C -0.673 175.174 176.600 -1.254 0.000 1.253 251 E CA 0.548 55.956 56.400 -1.654 0.000 0.705 251 E CB -1.455 27.443 29.700 -1.336 0.000 1.172 251 E HN 0.156 nan 8.360 nan 0.000 0.369 252 T N 0.778 114.943 114.554 -0.649 0.000 2.971 252 T HA 0.402 4.757 4.350 0.008 0.000 0.304 252 T C -0.611 174.125 174.700 0.060 0.000 1.038 252 T CA -0.655 61.360 62.100 -0.142 0.000 1.007 252 T CB 0.815 69.622 68.868 -0.102 0.000 1.055 252 T HN 0.272 nan 8.240 nan 0.000 0.451 253 N N 4.685 123.507 118.700 0.203 0.000 2.497 253 N HA 0.212 4.957 4.740 0.008 0.000 0.284 253 N C -0.813 174.746 175.510 0.082 0.000 1.459 253 N CA -0.506 52.587 53.050 0.072 0.000 0.899 253 N CB 0.299 38.834 38.487 0.079 0.000 1.316 253 N HN 0.397 nan 8.380 nan 0.000 0.500 254 L N 0.530 121.792 121.223 0.065 0.000 2.313 254 L HA 0.547 4.892 4.340 0.008 0.000 0.283 254 L C -0.935 175.943 176.870 0.012 0.000 1.013 254 L CA -0.884 53.988 54.840 0.054 0.000 0.816 254 L CB 1.418 43.514 42.059 0.063 0.000 1.236 254 L HN 0.288 nan 8.230 nan 0.000 0.419 255 C N 6.555 125.867 119.300 0.019 0.000 2.281 255 C HA 0.597 5.062 4.460 0.008 0.000 0.325 255 C C -0.217 174.757 174.990 -0.026 0.000 1.282 255 C CA -0.976 58.053 59.018 0.018 0.000 1.640 255 C CB 0.007 27.802 27.740 0.091 0.000 2.288 255 C HN 0.858 nan 8.230 nan 0.000 0.507 256 L N 6.039 127.219 121.223 -0.071 0.000 2.319 256 L HA 0.446 4.791 4.340 0.008 0.000 0.280 256 L C 0.378 177.209 176.870 -0.065 0.000 1.099 256 L CA 0.898 55.679 54.840 -0.098 0.000 0.828 256 L CB 1.318 43.292 42.059 -0.142 0.000 1.150 256 L HN 0.752 nan 8.230 nan 0.000 0.442 257 S N 4.526 120.198 115.700 -0.047 0.000 2.420 257 S HA 0.730 5.205 4.470 0.008 0.000 0.313 257 S C -0.067 174.542 174.600 0.015 0.000 1.079 257 S CA -0.343 57.871 58.200 0.024 0.000 1.104 257 S CB 0.334 63.572 63.200 0.062 0.000 0.969 257 S HN 0.889 nan 8.310 nan 0.000 0.471 258 A N 4.735 127.589 122.820 0.056 0.000 2.801 258 A HA 0.345 4.669 4.320 0.008 0.000 0.344 258 A C 0.262 177.836 177.584 -0.015 0.000 1.322 258 A CA -0.732 51.303 52.037 -0.003 0.000 0.913 258 A CB -0.050 18.939 19.000 -0.019 0.000 1.140 258 A HN 0.840 nan 8.150 nan 0.000 0.487 259 D N 1.925 122.177 120.400 -0.247 0.000 3.134 259 D HA 0.169 4.814 4.640 0.008 0.000 0.248 259 D C 0.316 176.483 176.300 -0.221 0.000 1.273 259 D CA -0.142 53.559 54.000 -0.498 0.000 0.904 259 D CB -0.248 40.013 40.800 -0.898 0.000 1.089 259 D HN 0.281 nan 8.370 nan 0.000 0.478 260 V N -1.726 118.120 119.914 -0.114 0.000 2.863 260 V HA 0.447 4.571 4.120 0.008 0.000 0.307 260 V C 1.308 177.375 176.094 -0.044 0.000 1.061 260 V CA -0.132 62.126 62.300 -0.070 0.000 1.024 260 V CB 1.353 33.146 31.823 -0.051 0.000 1.049 260 V HN 0.209 nan 8.190 nan 0.000 0.471 261 S N 2.408 118.089 115.700 -0.032 0.000 2.503 261 S HA 0.351 4.826 4.470 0.008 0.000 0.217 261 S C 0.371 174.971 174.600 -0.001 0.000 0.999 261 S CA -0.101 58.092 58.200 -0.012 0.000 0.914 261 S CB -0.529 62.665 63.200 -0.010 0.000 0.782 261 S HN 0.636 nan 8.310 nan 0.000 0.520 262 L N 1.177 122.394 121.223 -0.009 0.000 2.341 262 L HA 0.659 5.004 4.340 0.008 0.000 0.278 262 L C 1.287 178.148 176.870 -0.016 0.000 1.005 262 L CA -0.560 54.275 54.840 -0.008 0.000 0.818 262 L CB 1.620 43.672 42.059 -0.011 0.000 1.259 262 L HN 0.136 nan 8.230 nan 0.000 0.418 263 A N 2.461 125.270 122.820 -0.019 0.000 1.908 263 A HA -0.207 4.118 4.320 0.008 0.000 0.218 263 A C 2.238 179.802 177.584 -0.034 0.000 1.181 263 A CA 1.712 53.727 52.037 -0.038 0.000 0.627 263 A CB -0.343 18.622 19.000 -0.059 0.000 0.818 263 A HN 0.845 nan 8.150 nan 0.000 0.445 264 R N 0.277 120.761 120.500 -0.026 0.000 2.091 264 R HA -0.143 4.201 4.340 0.008 0.000 0.238 264 R C 2.021 178.310 176.300 -0.018 0.000 1.136 264 R CA 2.154 58.242 56.100 -0.021 0.000 0.959 264 R CB -0.619 29.670 30.300 -0.017 0.000 0.856 264 R HN 0.712 nan 8.270 nan 0.000 0.437 265 E N -0.565 119.623 120.200 -0.020 0.000 2.072 265 E HA -0.185 4.169 4.350 0.008 0.000 0.191 265 E C 1.815 178.400 176.600 -0.024 0.000 0.985 265 E CA 1.218 57.605 56.400 -0.022 0.000 0.801 265 E CB -0.193 29.492 29.700 -0.025 0.000 0.750 265 E HN 0.266 nan 8.360 nan 0.000 0.452 266 L N 0.940 122.148 121.223 -0.025 0.000 2.012 266 L HA -0.199 4.146 4.340 0.008 0.000 0.210 266 L C 2.111 178.973 176.870 -0.013 0.000 1.073 266 L CA 1.710 56.535 54.840 -0.025 0.000 0.748 266 L CB -0.442 41.599 42.059 -0.029 0.000 0.891 266 L HN 0.221 nan 8.230 nan 0.000 0.431 267 L N -1.180 120.037 121.223 -0.010 0.000 2.093 267 L HA -0.194 4.150 4.340 0.008 0.000 0.208 267 L C 2.651 179.534 176.870 0.022 0.000 1.085 267 L CA 1.256 56.103 54.840 0.013 0.000 0.755 267 L CB -0.576 41.482 42.059 -0.001 0.000 0.904 267 L HN 0.391 nan 8.230 nan 0.000 0.435 268 Q N -0.111 119.691 119.800 0.004 0.000 2.124 268 Q HA -0.176 4.169 4.340 0.008 0.000 0.202 268 Q C 2.372 178.367 176.000 -0.009 0.000 0.977 268 Q CA 1.254 57.058 55.803 0.003 0.000 0.850 268 Q CB -0.090 28.645 28.738 -0.006 0.000 0.901 268 Q HN 0.506 nan 8.270 nan 0.000 0.429 269 L N -0.067 121.142 121.223 -0.024 0.000 2.056 269 L HA -0.160 4.185 4.340 0.008 0.000 0.207 269 L C 2.495 179.324 176.870 -0.068 0.000 1.078 269 L CA 0.936 55.746 54.840 -0.050 0.000 0.749 269 L CB -0.537 41.486 42.059 -0.060 0.000 0.901 269 L HN 0.207 nan 8.230 nan 0.000 0.433 270 A N -0.237 122.563 122.820 -0.034 0.000 1.902 270 A HA -0.287 4.037 4.320 0.008 0.000 0.217 270 A C 1.973 179.606 177.584 0.081 0.000 1.181 270 A CA 2.201 54.233 52.037 -0.008 0.000 0.623 270 A CB -0.588 18.500 19.000 0.146 0.000 0.818 270 A HN 0.435 nan 8.150 nan 0.000 0.443 271 D N -0.434 120.024 120.400 0.098 0.000 2.103 271 D HA 0.030 4.675 4.640 0.008 0.000 0.199 271 D C 2.050 178.302 176.300 -0.080 0.000 0.978 271 D CA 1.636 55.718 54.000 0.136 0.000 0.829 271 D CB -0.230 40.662 40.800 0.154 0.000 0.981 271 D HN 0.302 nan 8.370 nan 0.000 0.464 272 A N -0.481 122.297 122.820 -0.069 0.000 1.929 272 A HA 0.019 4.344 4.320 0.008 0.000 0.216 272 A C 1.948 179.443 177.584 -0.149 0.000 1.176 272 A CA 0.808 52.788 52.037 -0.096 0.000 0.628 272 A CB -0.353 18.615 19.000 -0.053 0.000 0.816 272 A HN 0.300 nan 8.150 nan 0.000 0.444 273 L N -0.517 120.611 121.223 -0.158 0.000 2.529 273 L HA 0.206 4.551 4.340 0.008 0.000 0.223 273 L C 2.462 179.200 176.870 -0.220 0.000 1.113 273 L CA 0.912 55.652 54.840 -0.167 0.000 0.861 273 L CB -0.712 41.257 42.059 -0.150 0.000 1.012 273 L HN 0.353 nan 8.230 nan 0.000 0.461 274 G N 1.220 109.854 108.800 -0.278 0.000 2.513 274 G HA2 -0.255 3.709 3.960 0.008 0.000 0.219 274 G HA3 -0.255 3.709 3.960 0.008 0.000 0.219 274 G C -0.619 174.250 174.900 -0.051 0.000 1.160 274 G CA 0.907 45.917 45.100 -0.150 0.000 0.767 274 G HN 0.299 nan 8.290 nan 0.000 0.571 275 P HA 0.041 nan 4.420 nan 0.000 0.222 275 P C 1.741 179.016 177.300 -0.041 0.000 1.147 275 P CA 1.233 64.306 63.100 -0.045 0.000 0.790 275 P CB 0.157 31.815 31.700 -0.070 0.000 0.780 276 S N -0.923 114.735 115.700 -0.071 0.000 2.535 276 S HA 0.172 4.647 4.470 0.008 0.000 0.214 276 S C 0.975 175.542 174.600 -0.055 0.000 0.980 276 S CA -0.202 57.960 58.200 -0.062 0.000 0.907 276 S CB -0.409 62.757 63.200 -0.057 0.000 0.790 276 S HN 0.175 nan 8.310 nan 0.000 0.510 277 I N -1.575 118.958 120.570 -0.063 0.000 2.740 277 I HA 0.471 4.646 4.170 0.008 0.000 0.303 277 I C 0.937 177.055 176.117 0.002 0.000 1.044 277 I CA -1.232 60.028 61.300 -0.067 0.000 1.064 277 I CB 1.664 39.557 38.000 -0.178 0.000 1.249 277 I HN 0.101 nan 8.210 nan 0.000 0.433 278 C N 2.868 122.174 119.300 0.009 0.000 2.673 278 C HA 0.532 4.996 4.460 0.008 0.000 0.264 278 C C 0.457 175.519 174.990 0.121 0.000 1.304 278 C CA -0.257 58.792 59.018 0.051 0.000 1.727 278 C CB -0.664 27.064 27.740 -0.021 0.000 1.932 278 C HN 0.870 nan 8.230 nan 0.000 0.563 279 M N 0.436 120.083 119.600 0.078 0.000 2.490 279 M HA 0.543 5.028 4.480 0.008 0.000 0.286 279 M C -2.484 173.811 176.300 -0.009 0.000 1.185 279 M CA -0.560 54.819 55.300 0.130 0.000 0.912 279 M CB 1.894 34.573 32.600 0.132 0.000 1.744 279 M HN 0.129 nan 8.290 nan 0.000 0.494 280 L N 3.901 125.147 121.223 0.040 0.000 2.319 280 L HA 0.582 4.926 4.340 0.008 0.000 0.281 280 L C -1.081 175.833 176.870 0.073 0.000 1.005 280 L CA -0.102 54.702 54.840 -0.059 0.000 0.828 280 L CB 1.487 43.435 42.059 -0.185 0.000 1.227 280 L HN 0.708 nan 8.230 nan 0.000 0.415 281 K N 3.430 123.825 120.400 -0.010 0.000 2.267 281 K HA 0.443 4.767 4.320 0.008 0.000 0.282 281 K C -0.290 176.235 176.600 -0.125 0.000 1.078 281 K CA -0.255 55.934 56.287 -0.163 0.000 0.903 281 K CB 0.495 32.791 32.500 -0.340 0.000 1.111 281 K HN 0.774 nan 8.250 nan 0.000 0.475 282 T N 1.016 115.510 114.554 -0.101 0.000 2.899 282 T HA 0.235 4.589 4.350 0.008 0.000 0.284 282 T C -0.002 174.561 174.700 -0.229 0.000 1.004 282 T CA -0.639 61.441 62.100 -0.033 0.000 1.043 282 T CB 0.769 69.680 68.868 0.072 0.000 1.013 282 T HN 0.597 nan 8.240 nan 0.000 0.518 283 H N 1.797 120.820 119.070 -0.077 0.000 2.348 283 H HA 0.289 4.850 4.556 0.007 0.000 0.232 283 H C 0.891 176.140 175.328 -0.131 0.000 1.419 283 H CA -0.407 55.580 56.048 -0.101 0.000 1.416 283 H CB 1.224 30.928 29.762 -0.096 0.000 1.510 283 H HN 0.530 nan 8.280 nan 0.000 0.507 284 V N 1.360 121.200 119.914 -0.123 0.000 2.594 284 V HA -0.205 3.919 4.120 0.008 0.000 0.253 284 V C 1.393 177.189 176.094 -0.496 0.000 1.069 284 V CA 1.883 63.954 62.300 -0.382 0.000 1.082 284 V CB 0.016 31.455 31.823 -0.641 0.000 0.680 284 V HN 0.578 nan 8.190 nan 0.000 0.469 285 D N -0.276 119.976 120.400 -0.247 0.000 2.350 285 D HA -0.015 4.629 4.640 0.008 0.000 0.216 285 D C 1.658 177.978 176.300 0.034 0.000 0.968 285 D CA 1.261 55.246 54.000 -0.025 0.000 0.894 285 D CB 0.195 41.012 40.800 0.028 0.000 0.909 285 D HN 0.518 nan 8.370 nan 0.000 0.520 286 I N -0.100 120.477 120.570 0.011 0.000 4.181 286 I HA 0.012 4.187 4.170 0.008 0.000 0.331 286 I C 0.347 176.480 176.117 0.026 0.000 1.312 286 I CA -0.273 61.040 61.300 0.021 0.000 1.146 286 I CB 0.750 38.749 38.000 -0.002 0.000 1.074 286 I HN -0.152 nan 8.210 nan 0.000 0.402 287 L N 2.367 123.607 121.223 0.029 0.000 2.407 287 L HA 0.185 4.530 4.340 0.008 0.000 0.282 287 L C 1.106 178.043 176.870 0.110 0.000 1.110 287 L CA 0.467 55.342 54.840 0.058 0.000 0.863 287 L CB -0.062 42.039 42.059 0.070 0.000 1.207 287 L HN 0.048 nan 8.230 nan 0.000 0.454 288 N N 1.965 120.712 118.700 0.078 0.000 2.364 288 N HA -0.118 4.627 4.740 0.008 0.000 0.183 288 N C 0.224 175.798 175.510 0.108 0.000 1.022 288 N CA 1.207 54.309 53.050 0.087 0.000 0.883 288 N CB -0.039 38.479 38.487 0.051 0.000 0.965 288 N HN 0.733 nan 8.380 nan 0.000 0.438 289 D N -1.228 119.234 120.400 0.102 0.000 2.720 289 D HA -0.002 4.643 4.640 0.008 0.000 0.285 289 D C -0.146 176.208 176.300 0.090 0.000 1.359 289 D CA -0.790 53.261 54.000 0.084 0.000 0.818 289 D CB -1.242 39.577 40.800 0.031 0.000 1.108 289 D HN 0.006 nan 8.370 nan 0.000 0.474 290 F N 2.886 122.859 119.950 0.039 0.000 2.635 290 F HA 0.257 4.789 4.527 0.008 0.000 0.379 290 F C 0.408 176.243 175.800 0.058 0.000 1.094 290 F CA 0.667 58.691 58.000 0.040 0.000 1.300 290 F CB 0.601 39.689 39.000 0.147 0.000 1.035 290 F HN 0.118 nan 8.300 nan 0.000 0.581 291 T N 3.553 117.532 114.554 -0.959 0.000 2.816 291 T HA 0.372 4.727 4.350 0.008 0.000 0.299 291 T C 0.517 174.545 174.700 -1.119 0.000 1.230 291 T CA -0.961 60.661 62.100 -0.797 0.000 1.007 291 T CB 1.139 69.826 68.868 -0.301 0.000 1.289 291 T HN 0.638 nan 8.240 nan 0.000 0.508 292 L N 0.426 121.353 121.223 -0.494 0.000 2.201 292 L HA 0.027 4.372 4.340 0.008 0.000 0.212 292 L C 1.974 178.703 176.870 -0.234 0.000 1.105 292 L CA 1.096 55.781 54.840 -0.259 0.000 0.775 292 L CB -0.393 41.692 42.059 0.044 0.000 0.913 292 L HN 0.703 nan 8.230 nan 0.000 0.440 293 D N -0.458 119.814 120.400 -0.213 0.000 2.144 293 D HA -0.139 4.505 4.640 0.008 0.000 0.200 293 D C 2.318 178.502 176.300 -0.194 0.000 0.978 293 D CA 0.967 54.874 54.000 -0.154 0.000 0.833 293 D CB -0.036 40.697 40.800 -0.111 0.000 0.961 293 D HN 0.078 nan 8.370 nan 0.000 0.470 294 V N 1.052 120.791 119.914 -0.291 0.000 2.332 294 V HA -0.250 3.875 4.120 0.008 0.000 0.248 294 V C 2.434 178.358 176.094 -0.282 0.000 1.055 294 V CA 1.206 63.340 62.300 -0.278 0.000 1.038 294 V CB -0.312 31.308 31.823 -0.340 0.000 0.651 294 V HN 0.228 nan 8.190 nan 0.000 0.450 295 M N -0.357 119.006 119.600 -0.395 0.000 2.229 295 M HA -0.144 4.341 4.480 0.008 0.000 0.264 295 M C 2.166 178.373 176.300 -0.156 0.000 1.063 295 M CA 1.614 56.685 55.300 -0.382 0.000 1.114 295 M CB -1.156 31.063 32.600 -0.635 0.000 1.387 295 M HN 0.364 nan 8.290 nan 0.000 0.420 296 K N 0.738 121.069 120.400 -0.114 0.000 2.057 296 K HA -0.172 4.152 4.320 0.008 0.000 0.207 296 K C 1.746 178.317 176.600 -0.048 0.000 1.049 296 K CA 1.474 57.733 56.287 -0.047 0.000 0.931 296 K CB 0.067 32.541 32.500 -0.043 0.000 0.714 296 K HN 0.376 nan 8.250 nan 0.000 0.440 297 E N 0.480 120.638 120.200 -0.069 0.000 2.077 297 E HA -0.203 4.152 4.350 0.008 0.000 0.193 297 E C 2.062 178.646 176.600 -0.027 0.000 0.989 297 E CA 0.955 57.326 56.400 -0.048 0.000 0.800 297 E CB -0.118 29.550 29.700 -0.053 0.000 0.746 297 E HN 0.209 nan 8.360 nan 0.000 0.452 298 L N 1.311 122.513 121.223 -0.034 0.000 2.046 298 L HA -0.153 4.191 4.340 0.008 0.000 0.208 298 L C 2.105 178.989 176.870 0.024 0.000 1.077 298 L CA 1.408 56.262 54.840 0.023 0.000 0.747 298 L CB -0.265 41.793 42.059 -0.002 0.000 0.896 298 L HN 0.081 nan 8.230 nan 0.000 0.432 299 I N -1.168 119.404 120.570 0.003 0.000 2.208 299 I HA -0.334 3.841 4.170 0.008 0.000 0.245 299 I C 2.220 178.294 176.117 -0.072 0.000 1.097 299 I CA 1.717 63.011 61.300 -0.009 0.000 1.363 299 I CB -0.697 37.324 38.000 0.036 0.000 1.051 299 I HN 0.265 nan 8.210 nan 0.000 0.413 300 T N 1.329 115.849 114.554 -0.057 0.000 2.684 300 T HA -0.173 4.182 4.350 0.008 0.000 0.267 300 T C 1.923 176.550 174.700 -0.122 0.000 1.036 300 T CA 1.409 63.462 62.100 -0.078 0.000 1.148 300 T CB -0.366 68.469 68.868 -0.056 0.000 0.863 300 T HN 0.253 nan 8.240 nan 0.000 0.436 301 L N 0.615 121.789 121.223 -0.080 0.000 2.083 301 L HA -0.071 4.274 4.340 0.008 0.000 0.209 301 L C 3.047 179.751 176.870 -0.277 0.000 1.083 301 L CA 1.147 55.960 54.840 -0.046 0.000 0.752 301 L CB -0.682 41.496 42.059 0.200 0.000 0.899 301 L HN 0.246 nan 8.230 nan 0.000 0.433 302 A N 0.178 122.667 122.820 -0.551 0.000 1.902 302 A HA -0.210 4.115 4.320 0.008 0.000 0.217 302 A C 2.340 179.546 177.584 -0.630 0.000 1.181 302 A CA 1.633 52.928 52.037 -1.235 0.000 0.623 302 A CB -0.305 18.221 19.000 -0.790 0.000 0.818 302 A HN 0.314 nan 8.150 nan 0.000 0.443 303 K N -0.993 119.205 120.400 -0.336 0.000 2.057 303 K HA -0.135 4.190 4.320 0.008 0.000 0.206 303 K C 2.210 178.692 176.600 -0.197 0.000 1.050 303 K CA 1.270 57.433 56.287 -0.206 0.000 0.935 303 K CB -0.534 31.886 32.500 -0.133 0.000 0.715 303 K HN 0.601 nan 8.250 nan 0.000 0.439 304 C N 1.012 120.163 119.300 -0.249 0.000 2.436 304 C HA -0.102 4.363 4.460 0.008 0.000 0.277 304 C C 2.445 177.275 174.990 -0.266 0.000 1.241 304 C CA 0.811 59.654 59.018 -0.293 0.000 1.721 304 C CB -0.845 26.619 27.740 -0.460 0.000 2.043 304 C HN 0.442 nan 8.230 nan 0.000 0.472 305 H N 0.199 119.235 119.070 -0.056 0.000 2.551 305 H HA 0.197 4.757 4.556 0.008 0.000 0.266 305 H C 0.295 175.649 175.328 0.043 0.000 0.964 305 H CA 0.910 56.984 56.048 0.044 0.000 1.180 305 H CB -0.347 29.546 29.762 0.218 0.000 1.408 305 H HN 0.660 nan 8.280 nan 0.000 0.563 306 E N 0.046 120.245 120.200 -0.002 0.000 2.807 306 E HA -0.176 4.179 4.350 0.008 0.000 0.169 306 E C -1.132 175.533 176.600 0.109 0.000 1.548 306 E CA 0.304 56.700 56.400 -0.006 0.000 0.697 306 E CB -1.841 27.878 29.700 0.032 0.000 1.106 306 E HN 0.359 nan 8.360 nan 0.000 0.382 307 F N -1.479 118.508 119.950 0.061 0.000 2.645 307 F HA 0.711 5.242 4.527 0.008 0.000 0.310 307 F C -0.963 174.875 175.800 0.062 0.000 1.102 307 F CA -1.645 56.386 58.000 0.053 0.000 0.952 307 F CB 0.686 39.720 39.000 0.057 0.000 1.326 307 F HN -0.098 nan 8.300 nan 0.000 0.456 308 L N 2.619 124.027 121.223 0.309 0.000 2.399 308 L HA 0.483 4.827 4.340 0.008 0.000 0.266 308 L C -0.123 176.974 176.870 0.378 0.000 1.114 308 L CA -0.417 54.564 54.840 0.234 0.000 0.804 308 L CB 1.064 43.207 42.059 0.139 0.000 1.146 308 L HN 0.579 nan 8.230 nan 0.000 0.451 309 I N 2.800 123.561 120.570 0.319 0.000 2.321 309 I HA 0.227 4.402 4.170 0.008 0.000 0.291 309 I C -0.975 175.369 176.117 0.378 0.000 0.998 309 I CA -0.322 61.207 61.300 0.381 0.000 1.227 309 I CB 0.968 39.218 38.000 0.417 0.000 1.368 309 I HN 0.301 nan 8.210 nan 0.000 0.466 310 F N 7.135 127.182 119.950 0.161 0.000 2.445 310 F HA 0.458 4.989 4.527 0.006 0.000 0.348 310 F C -0.112 175.734 175.800 0.077 0.000 1.125 310 F CA -1.490 56.556 58.000 0.077 0.000 0.983 310 F CB 1.109 40.122 39.000 0.022 0.000 1.198 310 F HN 0.397 nan 8.300 nan 0.000 0.436 311 E N 3.746 124.099 120.200 0.256 0.000 2.313 311 E HA 0.138 4.493 4.350 0.008 0.000 0.276 311 E C 0.495 176.918 176.600 -0.296 0.000 1.031 311 E CA 0.220 56.633 56.400 0.022 0.000 0.857 311 E CB 0.983 30.745 29.700 0.104 0.000 1.040 311 E HN 0.687 nan 8.360 nan 0.000 0.408 312 N N 3.558 121.941 118.700 -0.529 0.000 2.270 312 N HA -0.135 4.610 4.740 0.008 0.000 0.181 312 N C 0.138 175.431 175.510 -0.361 0.000 1.016 312 N CA 0.386 53.048 53.050 -0.647 0.000 0.870 312 N CB 0.028 37.955 38.487 -0.933 0.000 0.979 312 N HN 0.474 nan 8.380 nan 0.000 0.431 313 R N 1.411 121.721 120.500 -0.316 0.000 2.526 313 R HA -0.096 4.249 4.340 0.008 0.000 0.319 313 R C -0.753 175.306 176.300 -0.401 0.000 0.888 313 R CA 0.562 56.433 56.100 -0.382 0.000 1.127 313 R CB 0.106 30.061 30.300 -0.575 0.000 0.888 313 R HN 0.166 nan 8.270 nan 0.000 0.410 314 K N 5.995 126.246 120.400 -0.248 0.000 2.150 314 K HA 0.086 4.411 4.320 0.008 0.000 0.261 314 K C -0.695 175.886 176.600 -0.032 0.000 1.127 314 K CA -0.213 55.995 56.287 -0.132 0.000 0.989 314 K CB 0.239 32.686 32.500 -0.087 0.000 1.475 314 K HN 0.350 nan 8.250 nan 0.000 0.391 315 F N 1.513 121.458 119.950 -0.008 0.000 2.607 315 F HA -0.047 4.484 4.527 0.006 0.000 0.374 315 F C 1.134 176.981 175.800 0.079 0.000 1.104 315 F CA 0.438 58.448 58.000 0.016 0.000 1.296 315 F CB 0.626 39.594 39.000 -0.053 0.000 1.085 315 F HN 0.496 nan 8.300 nan 0.000 0.584 316 A N 2.580 125.555 122.820 0.258 0.000 3.367 316 A HA 0.305 4.630 4.320 0.008 0.000 0.208 316 A C -0.895 176.766 177.584 0.128 0.000 1.043 316 A CA -0.477 51.682 52.037 0.204 0.000 1.079 316 A CB -0.222 18.906 19.000 0.213 0.000 1.314 316 A HN 0.619 nan 8.150 nan 0.000 0.668 317 D N 0.052 120.527 120.400 0.124 0.000 2.636 317 D HA 0.494 5.138 4.640 0.008 0.000 0.275 317 D C 0.287 176.625 176.300 0.064 0.000 1.130 317 D CA -0.366 53.686 54.000 0.087 0.000 1.031 317 D CB 1.845 42.704 40.800 0.098 0.000 1.451 317 D HN 0.542 nan 8.370 nan 0.000 0.505 318 I N -1.229 119.369 120.570 0.046 0.000 2.993 318 I HA 0.276 4.451 4.170 0.008 0.000 0.286 318 I C 1.483 177.615 176.117 0.026 0.000 1.215 318 I CA -0.066 61.252 61.300 0.030 0.000 1.393 318 I CB 0.453 38.468 38.000 0.024 0.000 1.371 318 I HN 0.402 nan 8.210 nan 0.000 0.602 319 G N 3.343 112.149 108.800 0.010 0.000 2.469 319 G HA2 -0.335 3.629 3.960 0.008 0.000 0.219 319 G HA3 -0.335 3.629 3.960 0.008 0.000 0.219 319 G C 1.337 176.239 174.900 0.003 0.000 1.150 319 G CA 1.143 46.242 45.100 -0.003 0.000 0.763 319 G HN 0.941 nan 8.290 nan 0.000 0.561 320 N N -0.120 118.587 118.700 0.010 0.000 2.244 320 N HA -0.102 4.643 4.740 0.008 0.000 0.183 320 N C 2.025 177.549 175.510 0.024 0.000 1.016 320 N CA 1.654 54.711 53.050 0.012 0.000 0.866 320 N CB 0.001 38.495 38.487 0.012 0.000 0.980 320 N HN 0.268 nan 8.380 nan 0.000 0.430 321 T N 0.660 115.236 114.554 0.036 0.000 2.852 321 T HA -0.052 4.303 4.350 0.008 0.000 0.256 321 T C 2.064 176.815 174.700 0.085 0.000 1.038 321 T CA 1.212 63.346 62.100 0.057 0.000 1.141 321 T CB -0.234 68.670 68.868 0.059 0.000 0.869 321 T HN 0.289 nan 8.240 nan 0.000 0.439 322 V N 0.957 120.921 119.914 0.084 0.000 2.490 322 V HA -0.071 4.054 4.120 0.008 0.000 0.250 322 V C 2.295 178.412 176.094 0.039 0.000 1.061 322 V CA 1.722 64.084 62.300 0.103 0.000 1.064 322 V CB -0.822 31.029 31.823 0.046 0.000 0.670 322 V HN 0.338 nan 8.190 nan 0.000 0.461 323 K N 0.791 121.205 120.400 0.024 0.000 2.032 323 K HA -0.222 4.102 4.320 0.008 0.000 0.209 323 K C 2.302 178.939 176.600 0.061 0.000 1.048 323 K CA 2.123 58.428 56.287 0.031 0.000 0.927 323 K CB -0.188 32.314 32.500 0.004 0.000 0.712 323 K HN 0.559 nan 8.250 nan 0.000 0.441 324 K N 0.186 120.624 120.400 0.064 0.000 2.103 324 K HA -0.120 4.204 4.320 0.008 0.000 0.204 324 K C 2.281 178.950 176.600 0.114 0.000 1.052 324 K CA 1.327 57.653 56.287 0.064 0.000 0.945 324 K CB 0.004 32.534 32.500 0.050 0.000 0.722 324 K HN 0.279 nan 8.250 nan 0.000 0.443 325 Q N -0.487 119.423 119.800 0.183 0.000 2.167 325 Q HA -0.181 4.163 4.340 0.008 0.000 0.202 325 Q C 1.745 178.002 176.000 0.429 0.000 0.970 325 Q CA 1.276 57.257 55.803 0.297 0.000 0.855 325 Q CB -0.068 28.915 28.738 0.409 0.000 0.911 325 Q HN 0.326 nan 8.270 nan 0.000 0.438 326 Y N 1.019 121.407 120.300 0.146 0.000 2.269 326 Y HA -0.044 4.512 4.550 0.009 0.000 0.294 326 Y C 1.972 177.879 175.900 0.011 0.000 1.120 326 Y CA 1.272 59.388 58.100 0.027 0.000 1.159 326 Y CB 0.065 38.335 38.460 -0.317 0.000 1.024 326 Y HN 0.042 nan 8.280 nan 0.000 0.532 327 E N -0.330 119.851 120.200 -0.032 0.000 2.170 327 E HA 0.125 4.479 4.350 0.008 0.000 0.191 327 E C 1.210 177.789 176.600 -0.035 0.000 0.981 327 E CA 0.643 56.955 56.400 -0.148 0.000 0.830 327 E CB -0.140 29.489 29.700 -0.120 0.000 0.775 327 E HN 0.459 nan 8.360 nan 0.000 0.470 328 G N -0.704 108.116 108.800 0.032 0.000 3.122 328 G HA2 0.508 4.472 3.960 0.008 0.000 0.180 328 G HA3 0.508 4.472 3.960 0.008 0.000 0.180 328 G C 0.253 175.182 174.900 0.048 0.000 1.279 328 G CA -0.172 44.951 45.100 0.037 0.000 0.987 328 G HN 0.471 nan 8.290 nan 0.000 0.589 329 G N -0.791 108.015 108.800 0.011 0.000 2.697 329 G HA2 -0.146 3.819 3.960 0.008 0.000 0.240 329 G HA3 -0.146 3.819 3.960 0.008 0.000 0.240 329 G C 1.179 176.052 174.900 -0.045 0.000 1.346 329 G CA 0.868 45.939 45.100 -0.049 0.000 0.887 329 G HN 1.649 nan 8.290 nan 0.000 0.569 330 I N -3.319 117.146 120.570 -0.174 0.000 2.439 330 I HA 0.117 4.292 4.170 0.008 0.000 0.251 330 I C 2.350 178.513 176.117 0.076 0.000 1.139 330 I CA 1.867 63.109 61.300 -0.096 0.000 1.438 330 I CB -0.364 37.516 38.000 -0.201 0.000 1.085 330 I HN 0.292 nan 8.210 nan 0.000 0.427 331 F N 1.718 121.656 119.950 -0.020 0.000 2.293 331 F HA 0.170 4.701 4.527 0.007 0.000 0.297 331 F C 1.163 177.175 175.800 0.355 0.000 1.089 331 F CA -0.177 57.800 58.000 -0.039 0.000 1.377 331 F CB -0.842 38.075 39.000 -0.138 0.000 1.051 331 F HN 0.033 nan 8.300 nan 0.000 0.511 332 K N 0.457 121.072 120.400 0.358 0.000 3.451 332 K HA -0.243 4.081 4.320 0.008 0.000 0.273 332 K C 0.958 177.592 176.600 0.056 0.000 0.944 332 K CA 0.146 56.560 56.287 0.213 0.000 0.734 332 K CB -1.871 30.765 32.500 0.227 0.000 1.437 332 K HN 0.326 nan 8.250 nan 0.000 0.454 333 I N 0.197 120.752 120.570 -0.026 0.000 2.194 333 I HA -0.354 3.821 4.170 0.008 0.000 0.246 333 I C 2.522 178.213 176.117 -0.709 0.000 1.093 333 I CA 1.887 62.883 61.300 -0.508 0.000 1.355 333 I CB -0.264 37.715 38.000 -0.036 0.000 1.046 333 I HN 0.611 nan 8.210 nan 0.000 0.413 334 A N 0.430 122.953 122.820 -0.495 0.000 2.070 334 A HA -0.191 4.133 4.320 0.008 0.000 0.220 334 A C 2.427 179.803 177.584 -0.348 0.000 1.159 334 A CA 1.827 53.495 52.037 -0.616 0.000 0.656 334 A CB -0.698 17.667 19.000 -1.058 0.000 0.800 334 A HN 0.552 nan 8.150 nan 0.000 0.453 335 S N -1.018 114.521 115.700 -0.268 0.000 2.481 335 S HA -0.099 4.376 4.470 0.008 0.000 0.231 335 S C 1.504 176.149 174.600 0.074 0.000 0.996 335 S CA 0.958 59.127 58.200 -0.051 0.000 0.942 335 S CB -0.566 62.684 63.200 0.084 0.000 0.768 335 S HN 1.002 nan 8.310 nan 0.000 0.520 336 W N -0.177 121.182 121.300 0.098 0.000 2.520 336 W HA 0.638 5.303 4.660 0.008 0.000 0.272 336 W C 0.004 176.601 176.519 0.129 0.000 0.984 336 W CA -0.259 57.150 57.345 0.107 0.000 1.314 336 W CB -0.010 29.522 29.460 0.120 0.000 0.945 336 W HN 0.304 nan 8.180 nan 0.000 0.596 337 A N 2.800 125.505 122.820 -0.192 0.000 2.276 337 A HA 0.255 4.580 4.320 0.008 0.000 0.300 337 A C 0.989 178.624 177.584 0.085 0.000 1.235 337 A CA -0.075 51.958 52.037 -0.007 0.000 0.867 337 A CB 0.510 19.358 19.000 -0.253 0.000 1.137 337 A HN 0.139 nan 8.150 nan 0.000 0.527 338 D N 1.599 122.089 120.400 0.150 0.000 2.117 338 D HA -0.060 4.585 4.640 0.008 0.000 0.197 338 D C 0.313 176.642 176.300 0.048 0.000 0.987 338 D CA 1.536 55.599 54.000 0.105 0.000 0.829 338 D CB 0.113 40.973 40.800 0.100 0.000 0.961 338 D HN 0.506 nan 8.370 nan 0.000 0.460 339 L N 0.383 121.637 121.223 0.051 0.000 2.381 339 L HA 0.414 4.759 4.340 0.008 0.000 0.268 339 L C -0.324 176.593 176.870 0.078 0.000 0.997 339 L CA -0.946 53.840 54.840 -0.089 0.000 0.818 339 L CB 2.706 44.565 42.059 -0.334 0.000 1.310 339 L HN -0.220 nan 8.230 nan 0.000 0.416 340 V N -0.698 119.185 119.914 -0.052 0.000 3.102 340 V HA 0.655 4.779 4.120 0.008 0.000 0.312 340 V C -1.023 175.080 176.094 0.015 0.000 1.135 340 V CA -0.807 61.554 62.300 0.102 0.000 1.022 340 V CB 1.974 33.764 31.823 -0.054 0.000 1.056 340 V HN 0.955 nan 8.190 nan 0.000 0.436 341 N N 1.026 119.855 118.700 0.214 0.000 2.272 341 N HA 0.866 5.611 4.740 0.008 0.000 0.305 341 N C -0.779 174.774 175.510 0.071 0.000 1.103 341 N CA -0.621 52.477 53.050 0.079 0.000 0.791 341 N CB 2.636 41.229 38.487 0.177 0.000 1.356 341 N HN 1.225 nan 8.380 nan 0.000 0.486 342 A N 1.048 123.844 122.820 -0.041 0.000 2.475 342 A HA 0.406 4.730 4.320 0.008 0.000 0.301 342 A C -1.161 176.387 177.584 -0.060 0.000 1.059 342 A CA -0.735 51.301 52.037 -0.002 0.000 0.710 342 A CB 1.056 20.049 19.000 -0.011 0.000 1.288 342 A HN 0.782 nan 8.150 nan 0.000 0.408 343 H N 1.154 120.276 119.070 0.087 0.000 2.629 343 H HA 0.251 4.812 4.556 0.008 0.000 0.357 343 H C 1.372 176.733 175.328 0.054 0.000 1.121 343 H CA 0.869 56.977 56.048 0.099 0.000 1.406 343 H CB 1.761 31.595 29.762 0.119 0.000 1.456 343 H HN 0.601 nan 8.280 nan 0.000 0.579 344 V N 0.715 120.736 119.914 0.179 0.000 3.590 344 V HA -0.032 4.093 4.120 0.008 0.000 0.265 344 V C 2.113 178.165 176.094 -0.071 0.000 1.239 344 V CA 0.459 62.745 62.300 -0.023 0.000 1.117 344 V CB -0.438 31.295 31.823 -0.150 0.000 0.818 344 V HN 0.472 nan 8.190 nan 0.000 0.451 345 V N 2.313 122.258 119.914 0.052 0.000 2.363 345 V HA -0.165 3.960 4.120 0.008 0.000 0.254 345 V C 0.479 176.588 176.094 0.025 0.000 1.074 345 V CA 3.147 65.488 62.300 0.069 0.000 1.069 345 V CB -1.095 30.836 31.823 0.179 0.000 0.659 345 V HN 0.629 nan 8.190 nan 0.000 0.455 346 P HA 0.260 nan 4.420 nan 0.000 0.237 346 P C 0.601 177.900 177.300 -0.002 0.000 1.178 346 P CA 1.217 64.328 63.100 0.020 0.000 0.766 346 P CB -0.421 31.298 31.700 0.032 0.000 0.876 347 G N -0.076 108.709 108.800 -0.026 0.000 2.757 347 G HA2 -0.176 3.789 3.960 0.008 0.000 0.638 347 G HA3 -0.176 3.789 3.960 0.008 0.000 0.638 347 G C 0.875 175.751 174.900 -0.039 0.000 1.344 347 G CA -0.076 45.005 45.100 -0.032 0.000 0.855 347 G HN 0.180 nan 8.290 nan 0.000 0.537 348 S N -0.676 115.005 115.700 -0.033 0.000 2.515 348 S HA 0.156 4.631 4.470 0.008 0.000 0.231 348 S C 2.502 177.052 174.600 -0.083 0.000 0.987 348 S CA 1.530 59.685 58.200 -0.075 0.000 0.936 348 S CB -0.175 63.036 63.200 0.020 0.000 0.766 348 S HN 2.189 nan 8.310 nan 0.000 0.528 349 G N 1.455 110.236 108.800 -0.031 0.000 2.450 349 G HA2 -0.175 3.789 3.960 0.008 0.000 0.220 349 G HA3 -0.175 3.789 3.960 0.008 0.000 0.220 349 G C 1.382 176.255 174.900 -0.045 0.000 1.130 349 G CA 0.793 45.879 45.100 -0.024 0.000 0.760 349 G HN 0.481 nan 8.290 nan 0.000 0.557 350 V N 0.387 120.272 119.914 -0.049 0.000 2.332 350 V HA -0.176 3.948 4.120 0.008 0.000 0.248 350 V C 2.947 178.985 176.094 -0.092 0.000 1.055 350 V CA 2.080 64.352 62.300 -0.046 0.000 1.038 350 V CB -0.166 31.651 31.823 -0.011 0.000 0.651 350 V HN 0.230 nan 8.190 nan 0.000 0.450 351 V N -0.173 119.654 119.914 -0.144 0.000 2.379 351 V HA -0.205 3.919 4.120 0.008 0.000 0.245 351 V C 2.448 178.465 176.094 -0.128 0.000 1.044 351 V CA 2.235 64.433 62.300 -0.170 0.000 1.036 351 V CB -0.754 30.824 31.823 -0.408 0.000 0.664 351 V HN 0.532 nan 8.190 nan 0.000 0.453 352 K N 0.577 120.902 120.400 -0.124 0.000 2.063 352 K HA -0.119 4.205 4.320 0.008 0.000 0.208 352 K C 2.261 178.815 176.600 -0.077 0.000 1.048 352 K CA 1.542 57.801 56.287 -0.046 0.000 0.928 352 K CB -0.649 31.859 32.500 0.014 0.000 0.713 352 K HN 0.548 nan 8.250 nan 0.000 0.442 353 G N 1.502 110.259 108.800 -0.072 0.000 2.421 353 G HA2 -0.214 3.751 3.960 0.008 0.000 0.216 353 G HA3 -0.214 3.751 3.960 0.008 0.000 0.216 353 G C 1.501 176.346 174.900 -0.092 0.000 1.171 353 G CA 0.517 45.577 45.100 -0.067 0.000 0.775 353 G HN 0.082 nan 8.290 nan 0.000 0.543 354 L N -0.039 121.106 121.223 -0.130 0.000 2.083 354 L HA -0.114 4.231 4.340 0.008 0.000 0.209 354 L C 2.967 179.674 176.870 -0.270 0.000 1.083 354 L CA 1.485 56.241 54.840 -0.139 0.000 0.752 354 L CB -0.428 41.497 42.059 -0.223 0.000 0.899 354 L HN 0.326 nan 8.230 nan 0.000 0.433 355 Q N 0.405 119.889 119.800 -0.525 0.000 2.170 355 Q HA -0.227 4.117 4.340 0.008 0.000 0.203 355 Q C 1.930 177.617 176.000 -0.522 0.000 0.976 355 Q CA 1.414 56.589 55.803 -1.046 0.000 0.858 355 Q CB 0.080 28.452 28.738 -0.610 0.000 0.907 355 Q HN 0.508 nan 8.270 nan 0.000 0.433 356 E N -0.716 119.324 120.200 -0.266 0.000 2.265 356 E HA -0.153 4.202 4.350 0.008 0.000 0.196 356 E C 1.768 178.284 176.600 -0.141 0.000 0.996 356 E CA 1.171 57.477 56.400 -0.157 0.000 0.832 356 E CB 0.299 29.943 29.700 -0.093 0.000 0.756 356 E HN 0.244 nan 8.360 nan 0.000 0.491 357 V N -0.511 119.318 119.914 -0.142 0.000 2.581 357 V HA 0.021 4.146 4.120 0.008 0.000 0.240 357 V C 2.131 178.133 176.094 -0.153 0.000 1.054 357 V CA 1.541 63.753 62.300 -0.147 0.000 1.076 357 V CB 0.127 31.842 31.823 -0.180 0.000 0.748 357 V HN 0.314 nan 8.190 nan 0.000 0.474 358 G N -0.490 108.254 108.800 -0.093 0.000 2.603 358 G HA2 -0.092 3.873 3.960 0.008 0.000 0.214 358 G HA3 -0.092 3.873 3.960 0.008 0.000 0.214 358 G C 1.484 176.426 174.900 0.070 0.000 1.140 358 G CA 0.461 45.614 45.100 0.089 0.000 0.800 358 G HN 0.346 nan 8.290 nan 0.000 0.533 359 L N 1.891 123.021 121.223 -0.156 0.000 1.990 359 L HA -0.011 4.334 4.340 0.008 0.000 0.213 359 L C 0.369 177.304 176.870 0.108 0.000 1.072 359 L CA 2.133 56.973 54.840 -0.000 0.000 0.755 359 L CB -0.637 41.365 42.059 -0.094 0.000 0.889 359 L HN 0.130 nan 8.230 nan 0.000 0.432 360 P HA -0.120 nan 4.420 nan 0.000 0.225 360 P C 1.765 179.138 177.300 0.121 0.000 1.156 360 P CA 1.184 64.337 63.100 0.089 0.000 0.787 360 P CB 0.028 31.740 31.700 0.019 0.000 0.802 361 L N -1.261 120.027 121.223 0.109 0.000 2.610 361 L HA 0.067 4.412 4.340 0.008 0.000 0.232 361 L C 0.752 177.765 176.870 0.238 0.000 1.149 361 L CA 0.324 55.228 54.840 0.107 0.000 0.872 361 L CB -1.311 40.774 42.059 0.043 0.000 0.992 361 L HN 0.178 nan 8.230 nan 0.000 0.447 362 H N -0.670 118.475 119.070 0.124 0.000 2.862 362 H HA -0.128 4.432 4.556 0.008 0.000 0.290 362 H C 0.262 175.738 175.328 0.247 0.000 1.211 362 H CA -0.390 55.771 56.048 0.189 0.000 1.140 362 H CB -0.547 29.278 29.762 0.105 0.000 1.341 362 H HN 0.298 nan 8.280 nan 0.000 0.392 363 R N 0.590 121.291 120.500 0.335 0.000 2.577 363 R HA 0.538 4.883 4.340 0.008 0.000 0.269 363 R C 0.964 177.309 176.300 0.075 0.000 1.084 363 R CA 0.320 56.565 56.100 0.243 0.000 1.163 363 R CB 0.787 31.294 30.300 0.345 0.000 1.100 363 R HN 0.310 nan 8.270 nan 0.000 0.547 364 G N -1.167 107.477 108.800 -0.259 0.000 2.605 364 G HA2 0.496 4.460 3.960 0.008 0.000 0.296 364 G HA3 0.496 4.460 3.960 0.008 0.000 0.296 364 G C -1.384 173.013 174.900 -0.839 0.000 1.304 364 G CA -0.379 44.273 45.100 -0.746 0.000 0.941 364 G HN 0.609 nan 8.290 nan 0.000 0.475 365 C N 0.718 119.370 119.300 -1.080 0.000 2.563 365 C HA 0.823 5.288 4.460 0.008 0.000 0.314 365 C C -0.544 174.076 174.990 -0.617 0.000 1.199 365 C CA -0.733 57.791 59.018 -0.824 0.000 1.564 365 C CB 0.092 27.241 27.740 -0.986 0.000 2.173 365 C HN 0.620 nan 8.230 nan 0.000 0.485 366 L N 5.277 126.209 121.223 -0.486 0.000 2.322 366 L HA 0.578 4.923 4.340 0.008 0.000 0.281 366 L C -0.793 175.893 176.870 -0.307 0.000 1.014 366 L CA -0.621 53.955 54.840 -0.439 0.000 0.815 366 L CB 1.315 43.128 42.059 -0.410 0.000 1.247 366 L HN 0.423 nan 8.230 nan 0.000 0.421 367 L N 4.086 125.120 121.223 -0.314 0.000 2.307 367 L HA 0.389 4.734 4.340 0.008 0.000 0.282 367 L C 0.050 176.946 176.870 0.044 0.000 1.051 367 L CA -0.035 54.733 54.840 -0.120 0.000 0.804 367 L CB 1.316 43.321 42.059 -0.091 0.000 1.197 367 L HN 0.397 nan 8.230 nan 0.000 0.431 368 I N 3.413 124.006 120.570 0.040 0.000 2.293 368 I HA 0.105 4.280 4.170 0.008 0.000 0.299 368 I C 1.182 177.432 176.117 0.222 0.000 1.153 368 I CA 0.070 61.423 61.300 0.090 0.000 1.302 368 I CB 0.562 38.518 38.000 -0.074 0.000 1.460 368 I HN 0.825 nan 8.210 nan 0.000 0.552 369 A N 5.365 128.314 122.820 0.214 0.000 2.021 369 A HA 0.144 4.469 4.320 0.008 0.000 0.216 369 A C 0.768 178.449 177.584 0.162 0.000 1.163 369 A CA 0.847 52.992 52.037 0.181 0.000 0.676 369 A CB 0.139 19.149 19.000 0.015 0.000 0.818 369 A HN 0.656 nan 8.150 nan 0.000 0.453 370 E N -1.534 118.737 120.200 0.120 0.000 2.413 370 E HA 0.614 4.968 4.350 0.008 0.000 0.277 370 E C -1.378 175.261 176.600 0.066 0.000 0.958 370 E CA -0.557 55.883 56.400 0.068 0.000 0.779 370 E CB 1.870 31.593 29.700 0.038 0.000 1.278 370 E HN 0.247 nan 8.360 nan 0.000 0.456 371 M N 0.776 120.394 119.600 0.029 0.000 2.662 371 M HA 0.241 4.726 4.480 0.008 0.000 0.310 371 M C 0.644 176.944 176.300 0.000 0.000 1.204 371 M CA -0.596 54.721 55.300 0.028 0.000 0.891 371 M CB 2.038 34.656 32.600 0.030 0.000 1.732 371 M HN 0.628 nan 8.290 nan 0.000 0.467 372 S N -1.103 114.593 115.700 -0.007 0.000 2.548 372 S HA 0.079 4.554 4.470 0.008 0.000 0.215 372 S C 0.555 175.114 174.600 -0.068 0.000 0.976 372 S CA -0.276 57.903 58.200 -0.034 0.000 0.908 372 S CB -0.382 62.793 63.200 -0.043 0.000 0.781 372 S HN 0.705 nan 8.310 nan 0.000 0.519 373 S N 1.514 117.179 115.700 -0.060 0.000 2.616 373 S HA 0.463 4.938 4.470 0.008 0.000 0.277 373 S C -0.081 174.481 174.600 -0.063 0.000 1.234 373 S CA -0.661 57.495 58.200 -0.073 0.000 1.028 373 S CB 0.613 63.778 63.200 -0.058 0.000 0.988 373 S HN 0.206 nan 8.310 nan 0.000 0.522 374 T N 2.043 116.559 114.554 -0.064 0.000 2.867 374 T HA 0.464 4.819 4.350 0.008 0.000 0.297 374 T C 1.429 176.099 174.700 -0.049 0.000 0.989 374 T CA 0.816 62.885 62.100 -0.052 0.000 1.159 374 T CB -0.049 68.790 68.868 -0.047 0.000 0.928 374 T HN 1.532 nan 8.240 nan 0.000 0.538 375 G N 2.795 111.566 108.800 -0.048 0.000 2.157 375 G HA2 -0.280 3.685 3.960 0.008 0.000 0.248 375 G HA3 -0.280 3.685 3.960 0.008 0.000 0.248 375 G C 0.425 175.285 174.900 -0.067 0.000 0.979 375 G CA 0.136 45.206 45.100 -0.051 0.000 0.650 375 G HN 1.025 nan 8.290 nan 0.000 0.529 376 S N -0.385 115.272 115.700 -0.072 0.000 2.573 376 S HA 0.263 4.738 4.470 0.008 0.000 0.297 376 S C 1.618 176.141 174.600 -0.130 0.000 1.280 376 S CA 0.403 58.545 58.200 -0.097 0.000 1.061 376 S CB 0.223 63.376 63.200 -0.080 0.000 0.812 376 S HN 0.584 nan 8.310 nan 0.000 0.500 377 L N 3.826 124.930 121.223 -0.199 0.000 2.607 377 L HA 0.279 4.624 4.340 0.008 0.000 0.228 377 L C 1.377 177.976 176.870 -0.451 0.000 1.123 377 L CA -0.023 54.664 54.840 -0.255 0.000 0.890 377 L CB -0.351 41.567 42.059 -0.234 0.000 1.103 377 L HN 0.753 nan 8.230 nan 0.000 0.468 378 A N 1.244 123.790 122.820 -0.456 0.000 3.056 378 A HA 0.443 4.767 4.320 0.008 0.000 0.274 378 A C 0.497 178.011 177.584 -0.117 0.000 1.661 378 A CA -0.074 51.665 52.037 -0.498 0.000 1.363 378 A CB -0.817 18.023 19.000 -0.266 0.000 1.139 378 A HN 0.317 nan 8.150 nan 0.000 0.598 379 T N -3.112 111.402 114.554 -0.068 0.000 2.865 379 T HA 0.764 5.118 4.350 0.008 0.000 0.294 379 T C 0.801 175.535 174.700 0.058 0.000 1.119 379 T CA 0.189 62.290 62.100 0.003 0.000 1.007 379 T CB 1.215 70.067 68.868 -0.026 0.000 1.225 379 T HN 1.997 nan 8.240 nan 0.000 0.515 380 G N 1.626 110.449 108.800 0.038 0.000 2.651 380 G HA2 -0.341 3.623 3.960 0.008 0.000 0.315 380 G HA3 -0.341 3.623 3.960 0.008 0.000 0.315 380 G C 0.548 175.485 174.900 0.061 0.000 1.258 380 G CA 0.917 46.041 45.100 0.040 0.000 1.002 380 G HN 0.831 nan 8.290 nan 0.000 0.551 381 D N -0.722 119.718 120.400 0.066 0.000 2.218 381 D HA -0.026 4.618 4.640 0.008 0.000 0.204 381 D C 1.866 178.218 176.300 0.087 0.000 0.976 381 D CA 1.669 55.705 54.000 0.060 0.000 0.853 381 D CB -0.201 40.628 40.800 0.048 0.000 0.939 381 D HN 0.432 nan 8.370 nan 0.000 0.481 382 Y N 1.571 121.871 120.300 -0.000 0.000 2.163 382 Y HA -0.218 4.330 4.550 -0.002 0.000 0.288 382 Y C 2.313 178.215 175.900 0.004 0.000 1.136 382 Y CA 1.702 59.806 58.100 0.006 0.000 1.147 382 Y CB -0.496 37.969 38.460 0.008 0.000 0.987 382 Y HN -0.110 nan 8.280 nan 0.000 0.509 383 T N 0.743 115.443 114.554 0.243 0.000 2.708 383 T HA -0.181 4.174 4.350 0.008 0.000 0.266 383 T C 1.929 176.630 174.700 0.002 0.000 1.037 383 T CA 1.805 63.973 62.100 0.114 0.000 1.146 383 T CB -0.245 68.657 68.868 0.057 0.000 0.865 383 T HN 0.317 nan 8.240 nan 0.000 0.435 384 R N 0.913 121.416 120.500 0.004 0.000 2.096 384 R HA 0.007 4.351 4.340 0.008 0.000 0.235 384 R C 2.825 179.111 176.300 -0.022 0.000 1.127 384 R CA 1.263 57.353 56.100 -0.018 0.000 0.968 384 R CB -0.485 29.814 30.300 -0.002 0.000 0.861 384 R HN 0.379 nan 8.270 nan 0.000 0.440 385 A N 1.251 124.047 122.820 -0.040 0.000 1.902 385 A HA -0.117 4.207 4.320 0.008 0.000 0.217 385 A C 2.378 179.926 177.584 -0.061 0.000 1.181 385 A CA 1.642 53.639 52.037 -0.067 0.000 0.623 385 A CB -0.600 18.320 19.000 -0.134 0.000 0.818 385 A HN 0.399 nan 8.150 nan 0.000 0.443 386 A N -0.547 122.229 122.820 -0.073 0.000 1.908 386 A HA -0.029 4.295 4.320 0.008 0.000 0.218 386 A C 2.229 179.884 177.584 0.117 0.000 1.181 386 A CA 1.889 53.931 52.037 0.008 0.000 0.627 386 A CB -0.891 18.142 19.000 0.054 0.000 0.818 386 A HN 0.399 nan 8.150 nan 0.000 0.445 387 V N -0.114 119.817 119.914 0.028 0.000 2.358 387 V HA -0.235 3.889 4.120 0.008 0.000 0.246 387 V C 2.624 178.788 176.094 0.116 0.000 1.047 387 V CA 2.092 64.417 62.300 0.042 0.000 1.035 387 V CB -0.792 30.959 31.823 -0.120 0.000 0.658 387 V HN 0.510 nan 8.190 nan 0.000 0.452 388 R N -0.648 119.896 120.500 0.073 0.000 2.081 388 R HA -0.116 4.229 4.340 0.008 0.000 0.235 388 R C 2.345 178.716 176.300 0.117 0.000 1.131 388 R CA 1.622 57.775 56.100 0.088 0.000 0.960 388 R CB -0.360 29.972 30.300 0.054 0.000 0.856 388 R HN 0.452 nan 8.270 nan 0.000 0.436 389 M N -0.148 119.513 119.600 0.101 0.000 2.117 389 M HA -0.130 4.354 4.480 0.008 0.000 0.262 389 M C 2.543 178.954 176.300 0.186 0.000 1.065 389 M CA 1.671 57.053 55.300 0.137 0.000 1.114 389 M CB -0.355 32.261 32.600 0.027 0.000 1.361 389 M HN 0.223 nan 8.290 nan 0.000 0.408 390 A N 0.501 123.371 122.820 0.084 0.000 1.883 390 A HA -0.201 4.124 4.320 0.008 0.000 0.217 390 A C 1.884 179.599 177.584 0.218 0.000 1.186 390 A CA 1.896 53.914 52.037 -0.032 0.000 0.624 390 A CB -0.767 17.936 19.000 -0.495 0.000 0.822 390 A HN 0.548 nan 8.150 nan 0.000 0.444 391 E N -0.349 120.020 120.200 0.282 0.000 2.110 391 E HA -0.190 4.165 4.350 0.008 0.000 0.193 391 E C 1.748 178.461 176.600 0.189 0.000 0.988 391 E CA 1.350 57.947 56.400 0.329 0.000 0.804 391 E CB -0.149 29.701 29.700 0.250 0.000 0.745 391 E HN 0.747 nan 8.360 nan 0.000 0.458 392 E N -0.390 119.899 120.200 0.148 0.000 2.481 392 E HA -0.041 4.314 4.350 0.008 0.000 0.195 392 E C 0.123 176.578 176.600 -0.243 0.000 1.047 392 E CA 0.394 56.784 56.400 -0.017 0.000 0.867 392 E CB 0.242 29.933 29.700 -0.015 0.000 0.858 392 E HN 0.336 nan 8.360 nan 0.000 0.513 393 H N -1.112 118.011 119.070 0.088 0.000 2.676 393 H HA 0.108 4.668 4.556 0.007 0.000 0.238 393 H C 0.902 176.304 175.328 0.123 0.000 1.276 393 H CA -0.147 55.957 56.048 0.094 0.000 0.983 393 H CB 0.540 30.355 29.762 0.087 0.000 2.000 393 H HN 0.020 nan 8.280 nan 0.000 0.584 394 S N -0.013 115.800 115.700 0.188 0.000 2.561 394 S HA -0.145 4.329 4.470 0.008 0.000 0.225 394 S C 1.734 176.431 174.600 0.162 0.000 0.977 394 S CA 0.491 58.799 58.200 0.181 0.000 0.926 394 S CB 0.138 63.403 63.200 0.108 0.000 0.769 394 S HN 0.606 nan 8.310 nan 0.000 0.533 395 E N 0.177 120.481 120.200 0.173 0.000 2.338 395 E HA -0.088 4.266 4.350 0.008 0.000 0.197 395 E C 1.121 177.947 176.600 0.376 0.000 1.007 395 E CA 0.710 57.232 56.400 0.204 0.000 0.849 395 E CB -0.330 29.447 29.700 0.128 0.000 0.774 395 E HN 0.666 nan 8.360 nan 0.000 0.506 396 F N 0.509 120.525 119.950 0.110 0.000 2.675 396 F HA 0.208 4.739 4.527 0.007 0.000 0.315 396 F C 0.241 175.958 175.800 -0.139 0.000 0.888 396 F CA -0.266 57.732 58.000 -0.003 0.000 1.100 396 F CB 0.777 39.786 39.000 0.015 0.000 0.908 396 F HN -0.286 nan 8.300 nan 0.000 0.657 397 V N 3.576 123.415 119.914 -0.124 0.000 2.455 397 V HA 0.162 4.287 4.120 0.008 0.000 0.273 397 V C 1.136 177.116 176.094 -0.191 0.000 1.045 397 V CA 0.452 62.573 62.300 -0.298 0.000 0.976 397 V CB 0.855 32.555 31.823 -0.205 0.000 0.993 397 V HN 0.239 nan 8.190 nan 0.000 0.475 398 V N 2.043 121.745 119.914 -0.353 0.000 3.578 398 V HA 0.814 4.938 4.120 0.008 0.000 0.290 398 V C 0.667 176.656 176.094 -0.175 0.000 1.376 398 V CA 0.859 63.033 62.300 -0.210 0.000 1.083 398 V CB -0.120 31.500 31.823 -0.338 0.000 0.911 398 V HN 1.068 nan 8.190 nan 0.000 0.433 399 G N -0.100 108.371 108.800 -0.548 0.000 2.344 399 G HA2 0.442 4.407 3.960 0.008 0.000 0.282 399 G HA3 0.442 4.407 3.960 0.008 0.000 0.282 399 G C -1.845 172.328 174.900 -1.211 0.000 1.281 399 G CA -0.554 44.047 45.100 -0.831 0.000 0.877 399 G HN 0.157 nan 8.290 nan 0.000 0.494 400 F N -0.243 119.512 119.950 -0.325 0.000 2.576 400 F HA 0.669 5.203 4.527 0.011 0.000 0.313 400 F C 0.076 175.814 175.800 -0.104 0.000 1.078 400 F CA -1.081 56.792 58.000 -0.212 0.000 0.921 400 F CB 2.067 40.971 39.000 -0.160 0.000 1.232 400 F HN 0.191 nan 8.300 nan 0.000 0.459 401 I N 2.691 123.339 120.570 0.130 0.000 2.312 401 I HA 0.428 4.603 4.170 0.008 0.000 0.291 401 I C 0.037 176.256 176.117 0.169 0.000 1.031 401 I CA 0.042 61.423 61.300 0.134 0.000 1.293 401 I CB 0.347 38.407 38.000 0.100 0.000 1.403 401 I HN 0.718 nan 8.210 nan 0.000 0.484 402 S N 3.235 119.036 115.700 0.167 0.000 2.643 402 S HA 0.600 5.075 4.470 0.008 0.000 0.270 402 S C 0.366 175.026 174.600 0.101 0.000 1.166 402 S CA -0.258 58.021 58.200 0.131 0.000 0.815 402 S CB 1.481 64.769 63.200 0.146 0.000 1.139 402 S HN 0.615 nan 8.310 nan 0.000 0.472 403 G N 0.140 108.976 108.800 0.060 0.000 2.838 403 G HA2 0.456 4.421 3.960 0.008 0.000 0.210 403 G HA3 0.456 4.421 3.960 0.008 0.000 0.210 403 G C 0.380 175.298 174.900 0.029 0.000 1.153 403 G CA 0.553 45.680 45.100 0.045 0.000 0.778 403 G HN 1.632 nan 8.290 nan 0.000 0.539 404 S N -1.535 114.168 115.700 0.005 0.000 2.636 404 S HA 0.492 4.967 4.470 0.008 0.000 0.268 404 S C -0.766 173.729 174.600 -0.175 0.000 1.159 404 S CA -0.953 57.213 58.200 -0.056 0.000 0.815 404 S CB 1.643 64.808 63.200 -0.057 0.000 1.130 404 S HN 0.198 nan 8.310 nan 0.000 0.471 405 R N 0.598 120.913 120.500 -0.308 0.000 2.458 405 R HA 0.326 4.670 4.340 0.008 0.000 0.303 405 R C 1.013 177.105 176.300 -0.346 0.000 1.013 405 R CA 0.505 56.216 56.100 -0.648 0.000 1.026 405 R CB 0.244 30.294 30.300 -0.417 0.000 0.948 405 R HN 0.769 nan 8.270 nan 0.000 0.417 406 V N 0.115 119.869 119.914 -0.268 0.000 3.570 406 V HA 0.236 4.360 4.120 0.008 0.000 0.257 406 V C 0.396 176.421 176.094 -0.116 0.000 1.272 406 V CA 0.299 62.490 62.300 -0.182 0.000 1.079 406 V CB 0.865 32.473 31.823 -0.357 0.000 0.829 406 V HN 0.502 nan 8.190 nan 0.000 0.454 407 S N -0.156 115.612 115.700 0.112 0.000 2.526 407 S HA 0.634 5.109 4.470 0.008 0.000 0.293 407 S C 0.308 175.068 174.600 0.267 0.000 1.092 407 S CA -0.660 57.667 58.200 0.212 0.000 0.980 407 S CB 1.844 65.301 63.200 0.428 0.000 1.048 407 S HN 0.155 nan 8.310 nan 0.000 0.483 408 M N 2.470 122.186 119.600 0.192 0.000 2.556 408 M HA 0.222 4.706 4.480 0.008 0.000 0.245 408 M C 0.098 176.497 176.300 0.164 0.000 1.128 408 M CA 0.577 55.964 55.300 0.145 0.000 1.069 408 M CB -1.003 31.648 32.600 0.086 0.000 1.469 408 M HN 0.519 nan 8.290 nan 0.000 0.494 409 K N 2.103 122.638 120.400 0.226 0.000 2.316 409 K HA 0.129 4.454 4.320 0.008 0.000 0.289 409 K C -1.585 175.091 176.600 0.127 0.000 1.070 409 K CA -1.257 55.111 56.287 0.134 0.000 0.928 409 K CB 0.960 33.503 32.500 0.073 0.000 1.039 409 K HN -0.045 nan 8.250 nan 0.000 0.480 410 P HA -0.156 nan 4.420 nan 0.000 0.237 410 P C 0.474 177.807 177.300 0.055 0.000 1.178 410 P CA 0.849 64.008 63.100 0.098 0.000 0.766 410 P CB 0.296 32.038 31.700 0.071 0.000 0.876 411 E N -0.567 119.591 120.200 -0.070 0.000 2.347 411 E HA -0.077 4.277 4.350 0.008 0.000 0.196 411 E C -0.003 176.516 176.600 -0.134 0.000 1.008 411 E CA 0.322 56.635 56.400 -0.144 0.000 0.852 411 E CB -0.506 29.029 29.700 -0.275 0.000 0.783 411 E HN 0.170 nan 8.360 nan 0.000 0.505 412 F N 1.476 121.430 119.950 0.007 0.000 2.394 412 F HA 0.346 4.879 4.527 0.010 0.000 0.340 412 F C 0.663 176.393 175.800 -0.117 0.000 1.105 412 F CA -1.102 56.840 58.000 -0.098 0.000 1.124 412 F CB 0.843 39.812 39.000 -0.052 0.000 1.145 412 F HN -0.191 nan 8.300 nan 0.000 0.505 413 L N 3.792 125.027 121.223 0.020 0.000 2.350 413 L HA 0.360 4.704 4.340 0.008 0.000 0.275 413 L C -0.707 176.064 176.870 -0.165 0.000 1.099 413 L CA -0.474 54.346 54.840 -0.032 0.000 0.808 413 L CB 0.548 42.561 42.059 -0.078 0.000 1.149 413 L HN 0.530 nan 8.230 nan 0.000 0.442 414 H N 2.931 122.094 119.070 0.155 0.000 2.587 414 H HA 0.533 5.093 4.556 0.007 0.000 0.325 414 H C -1.077 174.313 175.328 0.103 0.000 1.012 414 H CA -0.486 55.660 56.048 0.164 0.000 1.213 414 H CB 1.286 31.151 29.762 0.170 0.000 1.431 414 H HN 0.257 nan 8.280 nan 0.000 0.492 415 L N 3.100 124.422 121.223 0.165 0.000 2.322 415 L HA 0.455 4.800 4.340 0.008 0.000 0.281 415 L C 0.007 176.966 176.870 0.148 0.000 1.014 415 L CA -0.215 54.700 54.840 0.125 0.000 0.815 415 L CB 1.863 43.967 42.059 0.073 0.000 1.247 415 L HN 0.614 nan 8.230 nan 0.000 0.421 416 T N 4.553 119.190 114.554 0.139 0.000 2.833 416 T HA 0.499 4.854 4.350 0.008 0.000 0.297 416 T C -2.572 172.197 174.700 0.116 0.000 1.015 416 T CA -1.054 61.121 62.100 0.126 0.000 0.963 416 T CB 1.731 70.671 68.868 0.119 0.000 0.955 416 T HN 0.303 nan 8.240 nan 0.000 0.449 417 P HA 0.467 nan 4.420 nan 0.000 0.297 417 P C 0.464 177.825 177.300 0.102 0.000 1.307 417 P CA -0.173 62.987 63.100 0.100 0.000 0.773 417 P CB 0.559 32.308 31.700 0.082 0.000 1.265 418 G N -1.708 107.166 108.800 0.123 0.000 2.324 418 G HA2 -0.086 3.879 3.960 0.008 0.000 0.292 418 G HA3 -0.086 3.879 3.960 0.008 0.000 0.292 418 G C -0.499 174.596 174.900 0.325 0.000 1.079 418 G CA -0.161 45.017 45.100 0.131 0.000 1.026 418 G HN 0.469 nan 8.290 nan 0.000 0.506 419 V N 0.478 120.620 119.914 0.380 0.000 2.540 419 V HA 0.760 4.885 4.120 0.008 0.000 0.302 419 V C 0.157 176.341 176.094 0.151 0.000 1.035 419 V CA -0.551 61.911 62.300 0.270 0.000 0.873 419 V CB 1.897 33.824 31.823 0.173 0.000 0.992 419 V HN 0.562 nan 8.190 nan 0.000 0.428 420 Q N 2.374 122.254 119.800 0.134 0.000 2.462 420 Q HA 0.489 4.833 4.340 0.008 0.000 0.285 420 Q C 0.319 176.414 176.000 0.159 0.000 1.035 420 Q CA -0.854 54.996 55.803 0.079 0.000 0.799 420 Q CB 2.966 31.487 28.738 -0.361 0.000 1.452 420 Q HN 0.559 nan 8.270 nan 0.000 0.404 421 L N 0.225 121.518 121.223 0.117 0.000 2.083 421 L HA -0.086 4.258 4.340 0.008 0.000 0.209 421 L C 0.546 177.405 176.870 -0.019 0.000 1.083 421 L CA 1.236 56.038 54.840 -0.063 0.000 0.752 421 L CB -0.028 41.883 42.059 -0.247 0.000 0.899 421 L HN 0.465 nan 8.230 nan 0.000 0.433 422 E N 0.296 120.490 120.200 -0.009 0.000 2.248 422 E HA 0.427 4.781 4.350 0.008 0.000 0.272 422 E C -0.297 176.325 176.600 0.037 0.000 1.008 422 E CA -0.347 56.055 56.400 0.003 0.000 0.856 422 E CB 1.538 31.233 29.700 -0.008 0.000 1.120 422 E HN 0.057 nan 8.360 nan 0.000 0.397 423 A N 1.164 124.014 122.820 0.050 0.000 2.462 423 A HA 0.576 4.901 4.320 0.008 0.000 0.243 423 A C 0.676 178.320 177.584 0.101 0.000 1.076 423 A CA 0.906 52.991 52.037 0.080 0.000 0.773 423 A CB 0.218 19.252 19.000 0.057 0.000 1.010 423 A HN 0.690 nan 8.150 nan 0.000 0.493 424 G N -0.251 108.643 108.800 0.157 0.000 2.373 424 G HA2 0.595 4.560 3.960 0.008 0.000 0.250 424 G HA3 0.595 4.560 3.960 0.008 0.000 0.250 424 G C -0.192 174.853 174.900 0.242 0.000 1.304 424 G CA 0.175 45.378 45.100 0.171 0.000 0.948 424 G HN 2.189 nan 8.290 nan 0.000 0.474 425 G N -0.914 108.034 108.800 0.247 0.000 2.570 425 G HA2 0.725 4.690 3.960 0.008 0.000 0.310 425 G HA3 0.725 4.690 3.960 0.008 0.000 0.310 425 G C -1.622 173.376 174.900 0.163 0.000 1.266 425 G CA 0.983 46.147 45.100 0.107 0.000 0.825 425 G HN 1.436 nan 8.290 nan 0.000 0.483 426 D N -2.039 118.383 120.400 0.037 0.000 2.689 426 D HA 0.333 4.978 4.640 0.008 0.000 0.255 426 D C 0.069 176.377 176.300 0.013 0.000 1.113 426 D CA -0.815 53.218 54.000 0.055 0.000 1.115 426 D CB 0.585 41.422 40.800 0.063 0.000 1.334 426 D HN 0.133 nan 8.370 nan 0.000 0.621 427 N N -0.952 117.755 118.700 0.013 0.000 2.383 427 N HA 0.142 4.887 4.740 0.008 0.000 0.192 427 N C 0.061 175.566 175.510 -0.008 0.000 1.141 427 N CA 0.252 53.303 53.050 0.003 0.000 0.851 427 N CB 0.533 39.024 38.487 0.006 0.000 0.976 427 N HN 0.372 nan 8.380 nan 0.000 0.465 428 L N -0.844 120.369 121.223 -0.016 0.000 3.313 428 L HA 0.308 4.652 4.340 0.008 0.000 0.320 428 L C 0.854 177.702 176.870 -0.038 0.000 1.304 428 L CA -0.281 54.545 54.840 -0.023 0.000 0.920 428 L CB 0.622 42.671 42.059 -0.017 0.000 1.357 428 L HN 0.076 nan 8.230 nan 0.000 0.602 429 G N 0.053 108.825 108.800 -0.047 0.000 2.176 429 G HA2 -0.336 3.628 3.960 0.008 0.000 0.253 429 G HA3 -0.336 3.628 3.960 0.008 0.000 0.253 429 G C 0.236 175.075 174.900 -0.102 0.000 0.979 429 G CA 0.256 45.319 45.100 -0.062 0.000 0.641 429 G HN 0.410 nan 8.290 nan 0.000 0.530 430 Q N 0.966 120.684 119.800 -0.138 0.000 2.352 430 Q HA 0.598 4.943 4.340 0.008 0.000 0.260 430 Q C 0.262 176.045 176.000 -0.363 0.000 0.976 430 Q CA 0.478 56.122 55.803 -0.266 0.000 0.881 430 Q CB 0.357 28.902 28.738 -0.321 0.000 1.235 430 Q HN 0.580 nan 8.270 nan 0.000 0.419 431 Q N 2.598 122.151 119.800 -0.412 0.000 2.353 431 Q HA 0.427 4.771 4.340 0.008 0.000 0.268 431 Q C -1.352 174.378 176.000 -0.451 0.000 1.045 431 Q CA -0.749 54.852 55.803 -0.338 0.000 0.811 431 Q CB 1.698 30.349 28.738 -0.145 0.000 1.305 431 Q HN 0.581 nan 8.270 nan 0.000 0.447 432 Y N 0.612 120.926 120.300 0.024 0.000 2.409 432 Y HA 0.446 5.002 4.550 0.010 0.000 0.339 432 Y C 0.174 176.098 175.900 0.039 0.000 1.033 432 Y CA -0.772 57.350 58.100 0.036 0.000 1.094 432 Y CB 1.553 40.038 38.460 0.043 0.000 1.210 432 Y HN 0.513 nan 8.280 nan 0.000 0.456 433 N N -0.062 118.778 118.700 0.233 0.000 2.312 433 N HA 0.384 5.128 4.740 0.008 0.000 0.296 433 N C -1.084 174.519 175.510 0.156 0.000 1.193 433 N CA -0.616 52.524 53.050 0.150 0.000 0.773 433 N CB 2.223 40.771 38.487 0.101 0.000 1.435 433 N HN 0.642 nan 8.380 nan 0.000 0.484 434 S N -0.010 115.757 115.700 0.113 0.000 2.617 434 S HA 0.345 4.819 4.470 0.008 0.000 0.269 434 S C -1.857 172.812 174.600 0.115 0.000 1.292 434 S CA -0.863 57.400 58.200 0.105 0.000 1.010 434 S CB 1.730 64.967 63.200 0.062 0.000 0.944 434 S HN 0.273 nan 8.310 nan 0.000 0.536 435 P HA -0.143 nan 4.420 nan 0.000 0.215 435 P C 1.671 179.032 177.300 0.102 0.000 1.153 435 P CA 1.235 64.418 63.100 0.138 0.000 0.853 435 P CB 0.008 31.801 31.700 0.155 0.000 0.788 436 Q N -0.242 119.601 119.800 0.071 0.000 2.084 436 Q HA -0.253 4.092 4.340 0.008 0.000 0.202 436 Q C 2.216 178.246 176.000 0.049 0.000 0.978 436 Q CA 1.667 57.502 55.803 0.053 0.000 0.844 436 Q CB -0.277 28.480 28.738 0.033 0.000 0.898 436 Q HN 0.071 nan 8.270 nan 0.000 0.426 437 E N -0.251 119.980 120.200 0.052 0.000 2.051 437 E HA -0.167 4.187 4.350 0.008 0.000 0.192 437 E C 1.870 178.500 176.600 0.051 0.000 0.991 437 E CA 1.876 58.303 56.400 0.045 0.000 0.799 437 E CB -0.202 29.526 29.700 0.048 0.000 0.748 437 E HN 0.349 nan 8.360 nan 0.000 0.449 438 V N -1.151 118.806 119.914 0.071 0.000 2.591 438 V HA -0.036 4.089 4.120 0.008 0.000 0.249 438 V C 2.071 178.211 176.094 0.077 0.000 1.053 438 V CA 1.097 63.441 62.300 0.073 0.000 1.068 438 V CB -0.328 31.549 31.823 0.091 0.000 0.689 438 V HN 0.191 nan 8.190 nan 0.000 0.462 439 I N 1.659 122.285 120.570 0.093 0.000 2.429 439 I HA 0.184 4.358 4.170 0.008 0.000 0.247 439 I C 2.653 178.814 176.117 0.072 0.000 1.099 439 I CA 1.496 62.861 61.300 0.109 0.000 1.422 439 I CB -1.843 36.246 38.000 0.148 0.000 1.112 439 I HN 0.390 nan 8.210 nan 0.000 0.430 440 G N 1.520 110.352 108.800 0.052 0.000 2.705 440 G HA2 -0.305 3.659 3.960 0.008 0.000 0.214 440 G HA3 -0.305 3.659 3.960 0.008 0.000 0.214 440 G C 1.680 176.586 174.900 0.010 0.000 1.321 440 G CA 1.219 46.331 45.100 0.020 0.000 0.826 440 G HN 0.285 nan 8.290 nan 0.000 0.595 441 K N 0.269 120.676 120.400 0.011 0.000 2.148 441 K HA 0.054 4.379 4.320 0.008 0.000 0.204 441 K C 2.379 178.978 176.600 -0.002 0.000 1.050 441 K CA 0.933 57.222 56.287 0.002 0.000 0.942 441 K CB -0.071 32.433 32.500 0.006 0.000 0.724 441 K HN 0.256 nan 8.250 nan 0.000 0.446 442 R N -1.123 119.380 120.500 0.004 0.000 2.334 442 R HA 0.187 4.531 4.340 0.008 0.000 0.216 442 R C 0.655 176.937 176.300 -0.030 0.000 0.905 442 R CA 0.524 56.618 56.100 -0.010 0.000 1.064 442 R CB 0.585 30.887 30.300 0.003 0.000 1.046 442 R HN 0.422 nan 8.270 nan 0.000 0.508 443 G N 1.396 110.189 108.800 -0.010 0.000 2.153 443 G HA2 -0.317 3.648 3.960 0.008 0.000 0.252 443 G HA3 -0.317 3.648 3.960 0.008 0.000 0.252 443 G C 0.196 175.092 174.900 -0.007 0.000 0.994 443 G CA 0.624 45.715 45.100 -0.015 0.000 0.698 443 G HN 0.353 nan 8.290 nan 0.000 0.521 444 S N -0.902 114.817 115.700 0.033 0.000 2.596 444 S HA 0.426 4.900 4.470 0.008 0.000 0.260 444 S C 1.270 175.989 174.600 0.198 0.000 1.336 444 S CA 0.409 58.676 58.200 0.111 0.000 0.993 444 S CB 0.562 63.837 63.200 0.124 0.000 0.923 444 S HN 0.255 nan 8.310 nan 0.000 0.567 445 D N 0.531 121.085 120.400 0.257 0.000 2.431 445 D HA 0.302 4.946 4.640 0.008 0.000 0.235 445 D C 0.012 176.424 176.300 0.187 0.000 0.980 445 D CA 0.803 54.980 54.000 0.296 0.000 0.912 445 D CB 0.262 41.238 40.800 0.293 0.000 1.056 445 D HN 0.392 nan 8.370 nan 0.000 0.494 446 I N 1.672 122.320 120.570 0.130 0.000 2.582 446 I HA 0.272 4.446 4.170 0.008 0.000 0.292 446 I C -0.459 175.725 176.117 0.111 0.000 1.066 446 I CA -1.050 60.297 61.300 0.079 0.000 1.053 446 I CB 2.865 40.875 38.000 0.016 0.000 1.241 446 I HN -0.167 nan 8.210 nan 0.000 0.421 447 I N 4.019 124.657 120.570 0.114 0.000 2.385 447 I HA 0.566 4.741 4.170 0.008 0.000 0.294 447 I C -0.782 175.383 176.117 0.080 0.000 0.988 447 I CA -0.414 60.954 61.300 0.113 0.000 1.265 447 I CB 1.290 39.374 38.000 0.141 0.000 1.388 447 I HN 0.389 nan 8.210 nan 0.000 0.480 448 I N 6.612 127.229 120.570 0.078 0.000 2.312 448 I HA 0.408 4.583 4.170 0.008 0.000 0.290 448 I C -0.660 175.457 176.117 0.001 0.000 1.008 448 I CA -0.735 60.597 61.300 0.053 0.000 1.226 448 I CB 1.685 39.740 38.000 0.092 0.000 1.371 448 I HN 0.391 nan 8.210 nan 0.000 0.468 449 V N 5.811 125.676 119.914 -0.081 0.000 2.525 449 V HA 0.525 4.649 4.120 0.008 0.000 0.299 449 V C 0.565 176.556 176.094 -0.172 0.000 1.034 449 V CA -0.338 61.841 62.300 -0.202 0.000 0.863 449 V CB 1.370 32.884 31.823 -0.514 0.000 0.999 449 V HN 0.933 nan 8.190 nan 0.000 0.423 450 G N 3.223 111.952 108.800 -0.119 0.000 2.543 450 G HA2 0.099 4.063 3.960 0.008 0.000 0.221 450 G HA3 0.099 4.063 3.960 0.008 0.000 0.221 450 G C 1.111 175.936 174.900 -0.125 0.000 1.902 450 G CA -0.115 44.928 45.100 -0.095 0.000 0.838 450 G HN 0.547 nan 8.290 nan 0.000 0.650 451 R N 0.292 120.738 120.500 -0.089 0.000 2.117 451 R HA -0.076 4.269 4.340 0.008 0.000 0.243 451 R C 2.653 178.875 176.300 -0.130 0.000 1.143 451 R CA 1.211 57.257 56.100 -0.090 0.000 0.968 451 R CB -0.570 29.707 30.300 -0.038 0.000 0.863 451 R HN 0.401 nan 8.270 nan 0.000 0.444 452 G N 0.466 109.137 108.800 -0.215 0.000 2.462 452 G HA2 -0.225 3.739 3.960 0.008 0.000 0.220 452 G HA3 -0.225 3.739 3.960 0.008 0.000 0.220 452 G C 1.329 176.182 174.900 -0.078 0.000 1.121 452 G CA 0.789 45.788 45.100 -0.168 0.000 0.758 452 G HN 0.234 nan 8.290 nan 0.000 0.559 453 I N 0.005 120.469 120.570 -0.177 0.000 2.685 453 I HA 0.105 4.280 4.170 0.008 0.000 0.251 453 I C 2.281 178.361 176.117 -0.062 0.000 1.102 453 I CA -0.073 61.173 61.300 -0.090 0.000 1.442 453 I CB 0.026 37.941 38.000 -0.142 0.000 1.194 453 I HN -0.036 nan 8.210 nan 0.000 0.448 454 I N 1.196 121.716 120.570 -0.083 0.000 2.361 454 I HA -0.224 3.951 4.170 0.008 0.000 0.251 454 I C 2.669 178.757 176.117 -0.048 0.000 1.133 454 I CA 1.769 63.030 61.300 -0.066 0.000 1.413 454 I CB -1.152 36.801 38.000 -0.077 0.000 1.073 454 I HN 0.322 nan 8.210 nan 0.000 0.424 455 S N 0.692 116.365 115.700 -0.045 0.000 2.496 455 S HA 0.197 4.672 4.470 0.008 0.000 0.224 455 S C 1.288 175.877 174.600 -0.020 0.000 0.996 455 S CA 0.063 58.245 58.200 -0.031 0.000 0.927 455 S CB -0.310 62.871 63.200 -0.032 0.000 0.774 455 S HN 0.297 nan 8.310 nan 0.000 0.524 456 A N 1.213 124.025 122.820 -0.013 0.000 2.466 456 A HA 0.719 5.044 4.320 0.008 0.000 0.238 456 A C 1.656 179.236 177.584 -0.008 0.000 1.074 456 A CA 0.155 52.191 52.037 -0.002 0.000 0.774 456 A CB -0.309 18.700 19.000 0.014 0.000 1.015 456 A HN 0.707 nan 8.150 nan 0.000 0.498 457 A N 0.816 123.633 122.820 -0.006 0.000 1.877 457 A HA -0.045 4.280 4.320 0.008 0.000 0.216 457 A C 1.036 178.615 177.584 -0.008 0.000 1.186 457 A CA 1.985 54.017 52.037 -0.007 0.000 0.620 457 A CB -0.304 18.692 19.000 -0.006 0.000 0.822 457 A HN 0.809 nan 8.150 nan 0.000 0.443 458 D N -1.596 118.802 120.400 -0.005 0.000 2.473 458 D HA 0.448 5.092 4.640 0.008 0.000 0.226 458 D C 0.827 177.126 176.300 -0.003 0.000 1.089 458 D CA -0.446 53.551 54.000 -0.006 0.000 0.883 458 D CB 0.763 41.560 40.800 -0.004 0.000 1.029 458 D HN 0.023 nan 8.370 nan 0.000 0.517 459 R N 2.079 122.573 120.500 -0.011 0.000 2.148 459 R HA -0.013 4.331 4.340 0.008 0.000 0.227 459 R C 1.733 178.026 176.300 -0.012 0.000 1.103 459 R CA 0.496 56.587 56.100 -0.014 0.000 0.983 459 R CB -0.284 29.997 30.300 -0.031 0.000 0.874 459 R HN 0.406 nan 8.270 nan 0.000 0.451 460 L N 1.063 122.276 121.223 -0.016 0.000 2.027 460 L HA -0.091 4.253 4.340 0.008 0.000 0.206 460 L C 2.079 178.947 176.870 -0.003 0.000 1.074 460 L CA 1.907 56.736 54.840 -0.019 0.000 0.745 460 L CB -0.695 41.348 42.059 -0.026 0.000 0.898 460 L HN 0.258 nan 8.230 nan 0.000 0.433 461 E N -0.287 119.914 120.200 0.001 0.000 2.085 461 E HA -0.266 4.089 4.350 0.008 0.000 0.194 461 E C 1.972 178.589 176.600 0.027 0.000 0.994 461 E CA 1.364 57.769 56.400 0.008 0.000 0.801 461 E CB -0.108 29.593 29.700 0.003 0.000 0.743 461 E HN 0.605 nan 8.360 nan 0.000 0.453 462 A N 1.442 124.290 122.820 0.046 0.000 1.877 462 A HA -0.107 4.218 4.320 0.008 0.000 0.216 462 A C 2.466 180.163 177.584 0.190 0.000 1.186 462 A CA 2.098 54.202 52.037 0.111 0.000 0.620 462 A CB -0.869 18.201 19.000 0.117 0.000 0.822 462 A HN 0.426 nan 8.150 nan 0.000 0.443 463 A N -0.541 122.344 122.820 0.109 0.000 1.908 463 A HA -0.185 4.140 4.320 0.008 0.000 0.218 463 A C 1.964 179.609 177.584 0.102 0.000 1.181 463 A CA 1.783 53.878 52.037 0.096 0.000 0.627 463 A CB -0.479 18.523 19.000 0.004 0.000 0.818 463 A HN 0.487 nan 8.150 nan 0.000 0.445 464 E N -0.578 119.655 120.200 0.055 0.000 2.077 464 E HA -0.177 4.178 4.350 0.008 0.000 0.193 464 E C 2.111 178.738 176.600 0.044 0.000 0.989 464 E CA 1.192 57.613 56.400 0.036 0.000 0.800 464 E CB -0.384 29.323 29.700 0.011 0.000 0.746 464 E HN 0.535 nan 8.360 nan 0.000 0.452 465 M N -0.391 119.227 119.600 0.029 0.000 2.117 465 M HA -0.165 4.319 4.480 0.008 0.000 0.262 465 M C 2.203 178.458 176.300 -0.074 0.000 1.065 465 M CA 1.376 56.648 55.300 -0.047 0.000 1.114 465 M CB -1.188 31.338 32.600 -0.123 0.000 1.361 465 M HN 0.143 nan 8.290 nan 0.000 0.408 466 Y N -0.077 120.236 120.300 0.021 0.000 2.242 466 Y HA -0.144 4.410 4.550 0.007 0.000 0.291 466 Y C 2.754 178.694 175.900 0.068 0.000 1.137 466 Y CA 1.634 59.756 58.100 0.036 0.000 1.181 466 Y CB -0.527 37.944 38.460 0.018 0.000 0.989 466 Y HN 0.223 nan 8.280 nan 0.000 0.527 467 R N 0.889 121.507 120.500 0.197 0.000 2.073 467 R HA -0.188 4.157 4.340 0.008 0.000 0.234 467 R C 1.947 178.367 176.300 0.199 0.000 1.134 467 R CA 1.862 58.060 56.100 0.163 0.000 0.952 467 R CB -0.123 30.225 30.300 0.079 0.000 0.850 467 R HN 0.264 nan 8.270 nan 0.000 0.433 468 K N -0.151 120.334 120.400 0.143 0.000 2.097 468 K HA -0.061 4.263 4.320 0.008 0.000 0.205 468 K C 2.116 178.824 176.600 0.180 0.000 1.050 468 K CA 1.234 57.620 56.287 0.165 0.000 0.938 468 K CB -0.107 32.449 32.500 0.093 0.000 0.718 468 K HN 0.224 nan 8.250 nan 0.000 0.442 469 A N 1.652 124.542 122.820 0.116 0.000 1.877 469 A HA -0.130 4.194 4.320 0.008 0.000 0.216 469 A C 2.400 180.080 177.584 0.159 0.000 1.186 469 A CA 1.940 54.033 52.037 0.094 0.000 0.620 469 A CB -0.769 18.238 19.000 0.012 0.000 0.822 469 A HN 0.326 nan 8.150 nan 0.000 0.443 470 A N -1.733 121.217 122.820 0.215 0.000 1.930 470 A HA -0.141 4.184 4.320 0.008 0.000 0.217 470 A C 2.124 179.906 177.584 0.330 0.000 1.175 470 A CA 1.252 53.440 52.037 0.252 0.000 0.627 470 A CB -0.793 18.362 19.000 0.258 0.000 0.815 470 A HN 0.845 nan 8.150 nan 0.000 0.443 471 W N 0.869 122.282 121.300 0.189 0.000 2.407 471 W HA -0.107 4.558 4.660 0.008 0.000 0.305 471 W C 1.653 178.332 176.519 0.267 0.000 1.196 471 W CA 1.677 59.181 57.345 0.265 0.000 1.311 471 W CB -0.022 29.559 29.460 0.202 0.000 1.135 471 W HN 0.373 nan 8.180 nan 0.000 0.514 472 E N 0.491 120.833 120.200 0.237 0.000 2.150 472 E HA -0.143 4.212 4.350 0.008 0.000 0.193 472 E C 2.231 178.828 176.600 -0.005 0.000 0.985 472 E CA 1.286 57.734 56.400 0.080 0.000 0.814 472 E CB -0.721 29.050 29.700 0.118 0.000 0.752 472 E HN 0.298 nan 8.360 nan 0.000 0.466 473 A N 0.860 123.712 122.820 0.052 0.000 1.898 473 A HA -0.205 4.120 4.320 0.008 0.000 0.216 473 A C 2.140 179.715 177.584 -0.014 0.000 1.181 473 A CA 1.446 53.499 52.037 0.028 0.000 0.620 473 A CB -0.811 18.233 19.000 0.075 0.000 0.819 473 A HN 0.378 nan 8.150 nan 0.000 0.442 474 Y N 0.649 120.863 120.300 -0.144 0.000 2.145 474 Y HA -0.173 4.382 4.550 0.007 0.000 0.286 474 Y C 1.848 177.528 175.900 -0.367 0.000 1.145 474 Y CA 1.841 59.782 58.100 -0.264 0.000 1.148 474 Y CB -0.463 37.800 38.460 -0.328 0.000 0.981 474 Y HN 0.187 nan 8.280 nan 0.000 0.507 475 L N 0.313 121.073 121.223 -0.770 0.000 2.083 475 L HA -0.223 4.121 4.340 0.008 0.000 0.209 475 L C 2.828 179.423 176.870 -0.460 0.000 1.083 475 L CA 1.704 56.084 54.840 -0.767 0.000 0.752 475 L CB -0.906 40.886 42.059 -0.446 0.000 0.899 475 L HN 0.485 nan 8.230 nan 0.000 0.433 476 S N -0.275 115.249 115.700 -0.293 0.000 2.383 476 S HA -0.240 4.235 4.470 0.008 0.000 0.227 476 S C 2.132 176.622 174.600 -0.183 0.000 1.026 476 S CA 0.857 58.950 58.200 -0.179 0.000 0.981 476 S CB -0.351 62.787 63.200 -0.104 0.000 0.818 476 S HN 0.369 nan 8.310 nan 0.000 0.472 477 R N -0.173 120.201 120.500 -0.210 0.000 2.193 477 R HA 0.183 4.528 4.340 0.008 0.000 0.213 477 R C 1.989 178.163 176.300 -0.210 0.000 1.055 477 R CA 0.631 56.631 56.100 -0.166 0.000 0.995 477 R CB -0.292 29.935 30.300 -0.121 0.000 0.893 477 R HN 0.416 nan 8.270 nan 0.000 0.459 478 L N -0.062 120.959 121.223 -0.338 0.000 2.291 478 L HA 0.143 4.488 4.340 0.008 0.000 0.214 478 L C 0.847 177.577 176.870 -0.233 0.000 1.120 478 L CA 1.552 56.177 54.840 -0.357 0.000 0.799 478 L CB -0.160 41.536 42.059 -0.605 0.000 0.925 478 L HN 0.419 nan 8.230 nan 0.000 0.446 479 G N 0.000 108.675 108.800 -0.208 0.000 5.446 479 G HA2 0.000 3.965 3.960 0.008 0.000 0.244 479 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 479 G CA 0.000 45.015 45.100 -0.142 0.000 0.502 479 G HN 0.000 nan 8.290 nan 0.000 0.925