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 3ewy_1_A DATA FIRST_RESID 223 DATA SEQUENCE MELSFGARAE LPRIHPVASK LLRLMQKKET NLCLSADVSL ARELLQLADA DATA SEQUENCE LGPSICMLKT HVDILNDFTL DVMKELITLA KXHEFLIFED RAFADIGNTV 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 0.000 176.299 176.300 -0.002 0.000 1.140 223 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 223 M CB 0.000 32.604 32.600 0.006 0.000 1.302 224 E N 1.475 121.665 120.200 -0.016 0.000 2.376 224 E HA 0.627 4.974 4.350 -0.005 0.000 0.266 224 E C -0.544 176.041 176.600 -0.026 0.000 1.009 224 E CA 0.323 56.711 56.400 -0.019 0.000 0.902 224 E CB 0.513 30.182 29.700 -0.051 0.000 0.972 224 E HN 0.721 nan 8.360 nan 0.000 0.439 225 L N 3.261 124.485 121.223 0.001 0.000 2.334 225 L HA 0.356 4.692 4.340 -0.005 0.000 0.275 225 L C 0.427 177.298 176.870 0.002 0.000 1.036 225 L CA -0.937 53.910 54.840 0.011 0.000 0.807 225 L CB 1.613 43.699 42.059 0.046 0.000 1.231 225 L HN 0.633 nan 8.230 nan 0.000 0.438 226 S N 0.805 116.510 115.700 0.008 0.000 2.580 226 S HA 0.120 4.586 4.470 -0.005 0.000 0.266 226 S C 1.066 175.746 174.600 0.133 0.000 1.354 226 S CA -0.217 58.010 58.200 0.046 0.000 1.008 226 S CB 0.245 63.500 63.200 0.093 0.000 0.898 226 S HN 0.468 nan 8.310 nan 0.000 0.555 227 F N 0.991 121.071 119.950 0.217 0.000 2.120 227 F HA -0.015 4.509 4.527 -0.005 0.000 0.300 227 F C 2.766 178.624 175.800 0.098 0.000 1.095 227 F CA 0.915 58.972 58.000 0.094 0.000 1.249 227 F CB -0.884 38.122 39.000 0.009 0.000 0.995 227 F HN 0.805 nan 8.300 nan 0.000 0.480 228 G N -0.442 108.541 108.800 0.304 0.000 2.408 228 G HA2 -0.140 3.817 3.960 -0.005 0.000 0.217 228 G HA3 -0.140 3.817 3.960 -0.005 0.000 0.217 228 G C 1.786 176.768 174.900 0.137 0.000 1.150 228 G CA 0.715 45.933 45.100 0.196 0.000 0.776 228 G HN 0.433 nan 8.290 nan 0.000 0.542 229 A N 0.908 123.803 122.820 0.126 0.000 1.897 229 A HA 0.068 4.385 4.320 -0.005 0.000 0.215 229 A C 2.413 180.049 177.584 0.087 0.000 1.181 229 A CA 1.401 53.491 52.037 0.088 0.000 0.620 229 A CB -0.344 18.696 19.000 0.068 0.000 0.821 229 A HN 0.328 nan 8.150 nan 0.000 0.443 230 R N -0.322 120.248 120.500 0.116 0.000 2.127 230 R HA -0.090 4.247 4.340 -0.005 0.000 0.238 230 R C 2.290 178.636 176.300 0.076 0.000 1.134 230 R CA 1.101 57.264 56.100 0.105 0.000 0.975 230 R CB -0.475 29.920 30.300 0.157 0.000 0.865 230 R HN 0.500 nan 8.270 nan 0.000 0.447 231 A N 1.160 124.032 122.820 0.088 0.000 2.076 231 A HA -0.173 4.144 4.320 -0.005 0.000 0.220 231 A C 1.433 179.039 177.584 0.037 0.000 1.160 231 A CA 1.322 53.393 52.037 0.057 0.000 0.653 231 A CB -0.158 18.883 19.000 0.068 0.000 0.801 231 A HN 0.353 nan 8.150 nan 0.000 0.455 232 E N -0.795 119.429 120.200 0.040 0.000 2.481 232 E HA 0.232 4.579 4.350 -0.005 0.000 0.198 232 E C -0.399 176.212 176.600 0.018 0.000 1.027 232 E CA -0.463 55.954 56.400 0.027 0.000 0.900 232 E CB 0.120 29.840 29.700 0.033 0.000 0.993 232 E HN 0.537 nan 8.360 nan 0.000 0.482 233 L N 2.003 123.236 121.223 0.017 0.000 2.506 233 L HA -0.013 4.324 4.340 -0.005 0.000 0.281 233 L C -1.348 175.520 176.870 -0.003 0.000 1.228 233 L CA -1.022 53.824 54.840 0.010 0.000 0.850 233 L CB 0.210 42.273 42.059 0.008 0.000 1.110 233 L HN -0.136 nan 8.230 nan 0.000 0.496 234 P HA -0.151 nan 4.420 nan 0.000 0.216 234 P C 0.737 178.026 177.300 -0.019 0.000 1.150 234 P CA 1.512 64.608 63.100 -0.006 0.000 0.843 234 P CB 0.143 31.844 31.700 0.001 0.000 0.787 235 R N -1.521 118.965 120.500 -0.025 0.000 2.388 235 R HA 0.191 4.527 4.340 -0.005 0.000 0.247 235 R C 0.434 176.686 176.300 -0.081 0.000 0.931 235 R CA -0.595 55.479 56.100 -0.044 0.000 1.082 235 R CB -0.426 29.855 30.300 -0.033 0.000 1.135 235 R HN 0.191 nan 8.270 nan 0.000 0.525 236 I N 1.319 121.847 120.570 -0.069 0.000 2.692 236 I HA -0.099 4.068 4.170 -0.005 0.000 0.284 236 I C 0.601 176.686 176.117 -0.052 0.000 1.159 236 I CA -0.104 61.149 61.300 -0.078 0.000 1.423 236 I CB 0.218 38.192 38.000 -0.043 0.000 1.380 236 I HN 0.126 nan 8.210 nan 0.000 0.580 237 H N 8.632 127.611 119.070 -0.151 0.000 2.652 237 H HA 0.210 4.762 4.556 -0.006 0.000 0.349 237 H C -1.942 173.345 175.328 -0.068 0.000 1.099 237 H CA -1.580 54.404 56.048 -0.108 0.000 1.417 237 H CB 1.433 31.110 29.762 -0.140 0.000 1.457 237 H HN 0.435 nan 8.280 nan 0.000 0.568 238 P HA -0.173 nan 4.420 nan 0.000 0.216 238 P C 1.629 178.993 177.300 0.107 0.000 1.150 238 P CA 0.823 63.897 63.100 -0.043 0.000 0.843 238 P CB 0.337 31.980 31.700 -0.097 0.000 0.787 239 V N -0.033 120.077 119.914 0.327 0.000 2.379 239 V HA -0.199 3.918 4.120 -0.005 0.000 0.245 239 V C 2.486 178.617 176.094 0.062 0.000 1.044 239 V CA 2.067 64.475 62.300 0.180 0.000 1.036 239 V CB -1.684 30.224 31.823 0.143 0.000 0.664 239 V HN 0.096 nan 8.190 nan 0.000 0.453 240 A N -0.550 122.301 122.820 0.053 0.000 1.902 240 A HA -0.245 4.072 4.320 -0.005 0.000 0.217 240 A C 2.567 180.143 177.584 -0.014 0.000 1.181 240 A CA 2.289 54.303 52.037 -0.037 0.000 0.623 240 A CB -0.827 18.122 19.000 -0.084 0.000 0.818 240 A HN 0.475 nan 8.150 nan 0.000 0.443 241 S N -0.535 115.173 115.700 0.013 0.000 2.368 241 S HA -0.215 4.251 4.470 -0.005 0.000 0.225 241 S C 2.130 176.738 174.600 0.014 0.000 1.030 241 S CA 1.951 60.158 58.200 0.012 0.000 0.999 241 S CB -0.335 62.871 63.200 0.011 0.000 0.844 241 S HN 0.617 nan 8.310 nan 0.000 0.459 242 K N 0.084 120.494 120.400 0.017 0.000 2.032 242 K HA -0.141 4.176 4.320 -0.005 0.000 0.209 242 K C 2.171 178.773 176.600 0.003 0.000 1.048 242 K CA 1.645 57.941 56.287 0.014 0.000 0.927 242 K CB -0.400 32.113 32.500 0.021 0.000 0.712 242 K HN 0.382 nan 8.250 nan 0.000 0.441 243 L N 1.575 122.792 121.223 -0.011 0.000 1.994 243 L HA -0.146 4.191 4.340 -0.005 0.000 0.208 243 L C 2.055 178.886 176.870 -0.064 0.000 1.071 243 L CA 1.581 56.399 54.840 -0.038 0.000 0.745 243 L CB -0.522 41.498 42.059 -0.066 0.000 0.892 243 L HN 0.241 nan 8.230 nan 0.000 0.431 244 L N -0.757 120.430 121.223 -0.061 0.000 2.079 244 L HA -0.228 4.109 4.340 -0.005 0.000 0.210 244 L C 2.797 179.683 176.870 0.027 0.000 1.081 244 L CA 1.411 56.221 54.840 -0.050 0.000 0.752 244 L CB -0.511 41.562 42.059 0.024 0.000 0.896 244 L HN 0.263 nan 8.230 nan 0.000 0.433 245 R N 0.006 120.528 120.500 0.036 0.000 2.081 245 R HA -0.170 4.167 4.340 -0.005 0.000 0.235 245 R C 2.251 178.578 176.300 0.045 0.000 1.131 245 R CA 1.660 57.794 56.100 0.056 0.000 0.960 245 R CB -0.498 29.827 30.300 0.042 0.000 0.856 245 R HN 0.342 nan 8.270 nan 0.000 0.436 246 L N -1.880 119.353 121.223 0.018 0.000 2.217 246 L HA 0.052 4.389 4.340 -0.005 0.000 0.211 246 L C 2.065 178.931 176.870 -0.006 0.000 1.107 246 L CA 1.405 56.252 54.840 0.012 0.000 0.783 246 L CB -0.512 41.557 42.059 0.017 0.000 0.919 246 L HN -0.014 nan 8.230 nan 0.000 0.442 247 M N -0.207 119.377 119.600 -0.027 0.000 2.065 247 M HA -0.217 4.260 4.480 -0.005 0.000 0.259 247 M C 2.576 178.922 176.300 0.077 0.000 1.069 247 M CA 2.260 57.534 55.300 -0.044 0.000 1.110 247 M CB -0.502 31.951 32.600 -0.246 0.000 1.328 247 M HN 0.474 nan 8.290 nan 0.000 0.405 248 Q N 0.667 120.593 119.800 0.210 0.000 2.079 248 Q HA -0.208 4.129 4.340 -0.005 0.000 0.200 248 Q C 2.037 178.112 176.000 0.125 0.000 0.974 248 Q CA 1.554 57.560 55.803 0.338 0.000 0.840 248 Q CB -0.010 28.946 28.738 0.364 0.000 0.898 248 Q HN 0.391 nan 8.270 nan 0.000 0.430 249 K N 0.363 120.799 120.400 0.060 0.000 2.057 249 K HA -0.169 4.147 4.320 -0.005 0.000 0.207 249 K C 1.419 177.987 176.600 -0.054 0.000 1.049 249 K CA 1.570 57.866 56.287 0.016 0.000 0.931 249 K CB 0.107 32.619 32.500 0.019 0.000 0.714 249 K HN 0.065 nan 8.250 nan 0.000 0.440 250 K N 0.403 120.741 120.400 -0.104 0.000 2.393 250 K HA 0.042 4.359 4.320 -0.005 0.000 0.193 250 K C -0.555 175.833 176.600 -0.354 0.000 1.026 250 K CA 0.234 56.426 56.287 -0.158 0.000 1.064 250 K CB 0.483 32.926 32.500 -0.093 0.000 0.833 250 K HN 0.195 nan 8.250 nan 0.000 0.521 251 E N 1.114 120.935 120.200 -0.632 0.000 2.252 251 E HA -0.199 4.148 4.350 -0.005 0.000 0.218 251 E C -0.643 175.244 176.600 -1.189 0.000 1.253 251 E CA 0.542 55.997 56.400 -1.575 0.000 0.705 251 E CB -1.501 27.422 29.700 -1.296 0.000 1.172 251 E HN 0.154 nan 8.360 nan 0.000 0.369 252 T N 0.790 114.980 114.554 -0.607 0.000 2.921 252 T HA 0.396 4.743 4.350 -0.005 0.000 0.297 252 T C -0.461 174.292 174.700 0.089 0.000 1.013 252 T CA -0.662 61.368 62.100 -0.116 0.000 0.990 252 T CB 0.786 69.600 68.868 -0.091 0.000 1.023 252 T HN 0.269 nan 8.240 nan 0.000 0.447 253 N N 4.758 123.600 118.700 0.236 0.000 2.480 253 N HA 0.206 4.943 4.740 -0.005 0.000 0.281 253 N C -0.726 174.843 175.510 0.099 0.000 1.381 253 N CA -0.510 52.609 53.050 0.114 0.000 0.903 253 N CB 0.242 38.819 38.487 0.150 0.000 1.274 253 N HN 0.407 nan 8.380 nan 0.000 0.505 254 L N 0.453 121.721 121.223 0.073 0.000 2.296 254 L HA 0.542 4.879 4.340 -0.005 0.000 0.286 254 L C -0.871 176.001 176.870 0.003 0.000 1.023 254 L CA -0.855 54.016 54.840 0.052 0.000 0.812 254 L CB 1.444 43.540 42.059 0.062 0.000 1.223 254 L HN 0.277 nan 8.230 nan 0.000 0.421 255 C N 6.680 125.980 119.300 -0.000 0.000 2.264 255 C HA 0.562 5.018 4.460 -0.005 0.000 0.324 255 C C -0.120 174.835 174.990 -0.058 0.000 1.267 255 C CA -1.027 57.984 59.018 -0.012 0.000 1.618 255 C CB -0.181 27.589 27.740 0.049 0.000 2.278 255 C HN 0.868 nan 8.230 nan 0.000 0.499 256 L N 6.064 127.221 121.223 -0.111 0.000 2.360 256 L HA 0.342 4.679 4.340 -0.005 0.000 0.276 256 L C 0.584 177.378 176.870 -0.127 0.000 1.121 256 L CA 0.929 55.687 54.840 -0.137 0.000 0.845 256 L CB 1.193 43.144 42.059 -0.181 0.000 1.143 256 L HN 0.754 nan 8.230 nan 0.000 0.452 257 S N 4.744 120.372 115.700 -0.120 0.000 2.681 257 S HA 0.524 4.991 4.470 -0.005 0.000 0.313 257 S C 0.477 175.014 174.600 -0.105 0.000 1.137 257 S CA -0.380 57.747 58.200 -0.123 0.000 1.045 257 S CB -0.242 62.901 63.200 -0.094 0.000 1.208 257 S HN 0.866 nan 8.310 nan 0.000 0.523 258 A N 4.511 127.264 122.820 -0.112 0.000 3.063 258 A HA 0.236 4.553 4.320 -0.005 0.000 0.263 258 A C -0.032 177.522 177.584 -0.051 0.000 1.736 258 A CA -0.458 51.528 52.037 -0.085 0.000 1.408 258 A CB -0.297 18.649 19.000 -0.089 0.000 1.108 258 A HN 0.706 nan 8.150 nan 0.000 0.621 259 D N 1.805 122.189 120.400 -0.027 0.000 2.558 259 D HA 0.298 4.934 4.640 -0.005 0.000 0.221 259 D C 0.165 176.467 176.300 0.004 0.000 1.143 259 D CA 0.416 54.425 54.000 0.015 0.000 1.010 259 D CB 0.542 41.367 40.800 0.042 0.000 1.068 259 D HN 0.383 nan 8.370 nan 0.000 0.511 260 V N -1.446 118.468 119.914 -0.001 0.000 3.001 260 V HA 0.595 4.712 4.120 -0.005 0.000 0.314 260 V C 0.922 177.018 176.094 0.004 0.000 1.099 260 V CA -0.829 61.469 62.300 -0.003 0.000 0.989 260 V CB 2.011 33.826 31.823 -0.012 0.000 1.040 260 V HN 0.140 nan 8.190 nan 0.000 0.434 261 S N 1.873 117.577 115.700 0.006 0.000 2.524 261 S HA 0.423 4.889 4.470 -0.005 0.000 0.215 261 S C 0.273 174.884 174.600 0.019 0.000 0.986 261 S CA -0.130 58.079 58.200 0.015 0.000 0.911 261 S CB -0.384 62.825 63.200 0.014 0.000 0.805 261 S HN 0.633 nan 8.310 nan 0.000 0.501 262 L N 1.581 122.809 121.223 0.009 0.000 2.313 262 L HA 0.619 4.955 4.340 -0.005 0.000 0.283 262 L C 1.328 178.197 176.870 -0.003 0.000 1.013 262 L CA -0.566 54.277 54.840 0.006 0.000 0.816 262 L CB 1.612 43.671 42.059 0.001 0.000 1.236 262 L HN 0.199 nan 8.230 nan 0.000 0.419 263 A N 3.556 126.373 122.820 -0.006 0.000 1.940 263 A HA -0.197 4.120 4.320 -0.005 0.000 0.219 263 A C 2.245 179.813 177.584 -0.025 0.000 1.176 263 A CA 1.741 53.763 52.037 -0.025 0.000 0.631 263 A CB -0.397 18.576 19.000 -0.045 0.000 0.814 263 A HN 0.905 nan 8.150 nan 0.000 0.446 264 R N -0.310 120.178 120.500 -0.018 0.000 2.096 264 R HA -0.160 4.177 4.340 -0.005 0.000 0.235 264 R C 2.146 178.439 176.300 -0.012 0.000 1.127 264 R CA 1.759 57.850 56.100 -0.015 0.000 0.968 264 R CB -0.259 30.034 30.300 -0.011 0.000 0.861 264 R HN 0.709 nan 8.270 nan 0.000 0.440 265 E N 0.094 120.287 120.200 -0.012 0.000 2.107 265 E HA -0.190 4.157 4.350 -0.005 0.000 0.191 265 E C 1.940 178.529 176.600 -0.018 0.000 0.982 265 E CA 0.889 57.281 56.400 -0.013 0.000 0.809 265 E CB -0.043 29.650 29.700 -0.012 0.000 0.756 265 E HN 0.270 nan 8.360 nan 0.000 0.459 266 L N 1.008 122.219 121.223 -0.020 0.000 1.990 266 L HA -0.216 4.121 4.340 -0.005 0.000 0.213 266 L C 2.079 178.941 176.870 -0.014 0.000 1.072 266 L CA 1.788 56.613 54.840 -0.025 0.000 0.755 266 L CB -0.487 41.554 42.059 -0.030 0.000 0.889 266 L HN 0.219 nan 8.230 nan 0.000 0.432 267 L N -1.248 119.971 121.223 -0.007 0.000 2.109 267 L HA -0.163 4.174 4.340 -0.005 0.000 0.207 267 L C 2.629 179.513 176.870 0.023 0.000 1.086 267 L CA 1.073 55.921 54.840 0.014 0.000 0.760 267 L CB -0.561 41.500 42.059 0.003 0.000 0.910 267 L HN 0.396 nan 8.230 nan 0.000 0.437 268 Q N -0.060 119.744 119.800 0.007 0.000 2.119 268 Q HA -0.153 4.184 4.340 -0.005 0.000 0.201 268 Q C 2.380 178.376 176.000 -0.006 0.000 0.972 268 Q CA 1.194 57.000 55.803 0.006 0.000 0.847 268 Q CB -0.063 28.674 28.738 -0.002 0.000 0.903 268 Q HN 0.509 nan 8.270 nan 0.000 0.433 269 L N 0.038 121.248 121.223 -0.022 0.000 2.027 269 L HA -0.171 4.165 4.340 -0.005 0.000 0.206 269 L C 2.524 179.354 176.870 -0.067 0.000 1.074 269 L CA 0.983 55.793 54.840 -0.049 0.000 0.745 269 L CB -0.590 41.433 42.059 -0.060 0.000 0.898 269 L HN 0.207 nan 8.230 nan 0.000 0.433 270 A N -0.245 122.554 122.820 -0.036 0.000 1.908 270 A HA -0.295 4.022 4.320 -0.005 0.000 0.218 270 A C 1.981 179.614 177.584 0.082 0.000 1.181 270 A CA 2.243 54.274 52.037 -0.010 0.000 0.627 270 A CB -0.607 18.476 19.000 0.137 0.000 0.818 270 A HN 0.433 nan 8.150 nan 0.000 0.445 271 D N -0.390 120.072 120.400 0.103 0.000 2.084 271 D HA 0.011 4.648 4.640 -0.005 0.000 0.196 271 D C 2.111 178.365 176.300 -0.076 0.000 0.985 271 D CA 1.684 55.771 54.000 0.145 0.000 0.826 271 D CB -0.283 40.609 40.800 0.153 0.000 0.978 271 D HN 0.304 nan 8.370 nan 0.000 0.456 272 A N -0.419 122.362 122.820 -0.065 0.000 1.930 272 A HA -0.030 4.287 4.320 -0.005 0.000 0.217 272 A C 1.980 179.474 177.584 -0.150 0.000 1.175 272 A CA 0.926 52.906 52.037 -0.095 0.000 0.627 272 A CB -0.367 18.601 19.000 -0.052 0.000 0.815 272 A HN 0.307 nan 8.150 nan 0.000 0.443 273 L N -0.702 120.424 121.223 -0.162 0.000 2.585 273 L HA 0.214 4.551 4.340 -0.005 0.000 0.226 273 L C 2.449 179.181 176.870 -0.231 0.000 1.113 273 L CA 0.915 55.652 54.840 -0.172 0.000 0.876 273 L CB -0.659 41.307 42.059 -0.155 0.000 1.072 273 L HN 0.344 nan 8.230 nan 0.000 0.468 274 G N 1.075 109.701 108.800 -0.290 0.000 2.469 274 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.219 274 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.219 274 G C -0.650 174.215 174.900 -0.058 0.000 1.150 274 G CA 0.736 45.741 45.100 -0.158 0.000 0.763 274 G HN 0.304 nan 8.290 nan 0.000 0.561 275 P HA 0.031 nan 4.420 nan 0.000 0.222 275 P C 1.739 179.011 177.300 -0.047 0.000 1.147 275 P CA 1.159 64.227 63.100 -0.053 0.000 0.790 275 P CB 0.158 31.814 31.700 -0.074 0.000 0.780 276 S N -0.823 114.831 115.700 -0.078 0.000 2.548 276 S HA 0.157 4.624 4.470 -0.005 0.000 0.215 276 S C 1.010 175.574 174.600 -0.060 0.000 0.976 276 S CA -0.167 57.993 58.200 -0.066 0.000 0.908 276 S CB -0.496 62.667 63.200 -0.061 0.000 0.781 276 S HN 0.190 nan 8.310 nan 0.000 0.519 277 I N -1.664 118.865 120.570 -0.068 0.000 2.740 277 I HA 0.475 4.641 4.170 -0.005 0.000 0.303 277 I C 0.953 177.069 176.117 -0.001 0.000 1.044 277 I CA -1.237 60.018 61.300 -0.076 0.000 1.064 277 I CB 1.679 39.559 38.000 -0.199 0.000 1.249 277 I HN 0.105 nan 8.210 nan 0.000 0.433 278 C N 2.795 122.099 119.300 0.006 0.000 2.673 278 C HA 0.530 4.987 4.460 -0.005 0.000 0.264 278 C C 0.456 175.516 174.990 0.117 0.000 1.304 278 C CA -0.267 58.782 59.018 0.050 0.000 1.727 278 C CB -0.573 27.155 27.740 -0.020 0.000 1.932 278 C HN 0.868 nan 8.230 nan 0.000 0.563 279 M N 0.527 120.167 119.600 0.066 0.000 2.490 279 M HA 0.526 5.003 4.480 -0.005 0.000 0.286 279 M C -2.468 173.805 176.300 -0.044 0.000 1.185 279 M CA -0.578 54.789 55.300 0.112 0.000 0.912 279 M CB 2.002 34.665 32.600 0.104 0.000 1.744 279 M HN 0.251 nan 8.290 nan 0.000 0.494 280 L N 3.893 125.121 121.223 0.008 0.000 2.349 280 L HA 0.595 4.932 4.340 -0.005 0.000 0.278 280 L C -1.209 175.677 176.870 0.027 0.000 0.996 280 L CA -0.385 54.393 54.840 -0.103 0.000 0.825 280 L CB 1.430 43.344 42.059 -0.241 0.000 1.243 280 L HN 0.737 nan 8.230 nan 0.000 0.412 281 K N 3.305 123.662 120.400 -0.072 0.000 2.183 281 K HA 0.516 4.832 4.320 -0.005 0.000 0.274 281 K C -0.644 175.796 176.600 -0.266 0.000 1.009 281 K CA -0.420 55.731 56.287 -0.226 0.000 0.888 281 K CB 1.178 33.467 32.500 -0.352 0.000 1.078 281 K HN 0.698 nan 8.250 nan 0.000 0.459 282 T N 0.318 114.702 114.554 -0.284 0.000 2.918 282 T HA 0.347 4.694 4.350 -0.005 0.000 0.286 282 T C -0.438 174.035 174.700 -0.378 0.000 1.026 282 T CA -0.861 61.113 62.100 -0.211 0.000 1.031 282 T CB 1.175 70.031 68.868 -0.021 0.000 1.046 282 T HN 0.519 nan 8.240 nan 0.000 0.479 283 H N 2.511 121.497 119.070 -0.140 0.000 2.645 283 H HA 0.307 4.859 4.556 -0.005 0.000 0.257 283 H C 1.256 176.473 175.328 -0.184 0.000 1.269 283 H CA -0.496 55.454 56.048 -0.164 0.000 1.409 283 H CB 1.224 30.901 29.762 -0.141 0.000 1.434 283 H HN 0.632 nan 8.280 nan 0.000 0.505 284 V N -0.225 119.593 119.914 -0.160 0.000 3.141 284 V HA -0.121 3.996 4.120 -0.005 0.000 0.265 284 V C 1.536 177.321 176.094 -0.515 0.000 1.126 284 V CA 1.329 63.432 62.300 -0.328 0.000 1.141 284 V CB -0.170 31.379 31.823 -0.456 0.000 0.743 284 V HN 0.489 nan 8.190 nan 0.000 0.492 285 D N 0.497 120.623 120.400 -0.456 0.000 2.363 285 D HA -0.049 4.588 4.640 -0.005 0.000 0.226 285 D C 1.489 177.779 176.300 -0.016 0.000 1.020 285 D CA 0.614 54.518 54.000 -0.160 0.000 0.892 285 D CB -0.244 40.540 40.800 -0.027 0.000 0.900 285 D HN 0.569 nan 8.370 nan 0.000 0.531 286 I N -0.525 120.025 120.570 -0.033 0.000 4.057 286 I HA 0.071 4.238 4.170 -0.005 0.000 0.334 286 I C 0.352 176.486 176.117 0.030 0.000 1.308 286 I CA -0.467 60.833 61.300 -0.001 0.000 1.125 286 I CB 0.452 38.440 38.000 -0.020 0.000 1.034 286 I HN -0.075 nan 8.210 nan 0.000 0.401 287 L N 2.141 123.391 121.223 0.046 0.000 2.369 287 L HA 0.172 4.509 4.340 -0.005 0.000 0.279 287 L C 1.192 178.138 176.870 0.126 0.000 1.108 287 L CA 0.510 55.401 54.840 0.085 0.000 0.852 287 L CB 0.084 42.216 42.059 0.121 0.000 1.169 287 L HN 0.056 nan 8.230 nan 0.000 0.452 288 N N 2.118 120.870 118.700 0.087 0.000 2.289 288 N HA -0.117 4.620 4.740 -0.005 0.000 0.184 288 N C 0.128 175.701 175.510 0.105 0.000 1.016 288 N CA 1.238 54.339 53.050 0.086 0.000 0.872 288 N CB -0.018 38.500 38.487 0.052 0.000 0.973 288 N HN 0.740 nan 8.380 nan 0.000 0.433 289 D N -1.158 119.304 120.400 0.104 0.000 2.804 289 D HA 0.009 4.646 4.640 -0.005 0.000 0.308 289 D C -0.168 176.185 176.300 0.089 0.000 1.371 289 D CA -0.777 53.273 54.000 0.082 0.000 0.823 289 D CB -1.241 39.578 40.800 0.031 0.000 1.126 289 D HN -0.004 nan 8.370 nan 0.000 0.467 290 F N 2.820 122.799 119.950 0.049 0.000 2.629 290 F HA 0.278 4.801 4.527 -0.007 0.000 0.377 290 F C 0.396 176.231 175.800 0.058 0.000 1.101 290 F CA 0.580 58.616 58.000 0.059 0.000 1.301 290 F CB 0.620 39.733 39.000 0.188 0.000 1.062 290 F HN 0.116 nan 8.300 nan 0.000 0.583 291 T N 3.590 117.548 114.554 -0.994 0.000 2.864 291 T HA 0.372 4.719 4.350 -0.005 0.000 0.299 291 T C 0.640 174.617 174.700 -1.206 0.000 1.166 291 T CA -0.948 60.632 62.100 -0.867 0.000 1.007 291 T CB 1.160 69.826 68.868 -0.336 0.000 1.219 291 T HN 0.643 nan 8.240 nan 0.000 0.506 292 L N 0.444 121.322 121.223 -0.575 0.000 2.131 292 L HA -0.032 4.305 4.340 -0.005 0.000 0.210 292 L C 2.079 178.800 176.870 -0.249 0.000 1.092 292 L CA 1.353 56.024 54.840 -0.282 0.000 0.759 292 L CB -0.456 41.616 42.059 0.021 0.000 0.903 292 L HN 0.707 nan 8.230 nan 0.000 0.435 293 D N -0.502 119.764 120.400 -0.224 0.000 2.178 293 D HA -0.141 4.496 4.640 -0.005 0.000 0.201 293 D C 2.321 178.504 176.300 -0.195 0.000 0.980 293 D CA 0.977 54.880 54.000 -0.161 0.000 0.842 293 D CB -0.106 40.625 40.800 -0.115 0.000 0.948 293 D HN 0.099 nan 8.370 nan 0.000 0.472 294 V N 1.008 120.748 119.914 -0.290 0.000 2.332 294 V HA -0.252 3.864 4.120 -0.005 0.000 0.248 294 V C 2.416 178.353 176.094 -0.262 0.000 1.055 294 V CA 1.194 63.337 62.300 -0.263 0.000 1.038 294 V CB -0.310 31.327 31.823 -0.310 0.000 0.651 294 V HN 0.216 nan 8.190 nan 0.000 0.450 295 M N -0.299 119.078 119.600 -0.372 0.000 2.175 295 M HA -0.136 4.341 4.480 -0.005 0.000 0.264 295 M C 2.157 178.364 176.300 -0.155 0.000 1.063 295 M CA 1.586 56.655 55.300 -0.386 0.000 1.119 295 M CB -1.220 30.967 32.600 -0.688 0.000 1.377 295 M HN 0.365 nan 8.290 nan 0.000 0.415 296 K N 0.418 120.753 120.400 -0.108 0.000 2.032 296 K HA -0.189 4.128 4.320 -0.005 0.000 0.209 296 K C 1.696 178.269 176.600 -0.044 0.000 1.048 296 K CA 1.319 57.581 56.287 -0.042 0.000 0.927 296 K CB 0.080 32.557 32.500 -0.038 0.000 0.712 296 K HN 0.218 nan 8.250 nan 0.000 0.441 297 E N 0.933 121.094 120.200 -0.065 0.000 2.110 297 E HA -0.194 4.153 4.350 -0.005 0.000 0.193 297 E C 2.055 178.641 176.600 -0.023 0.000 0.988 297 E CA 0.732 57.105 56.400 -0.045 0.000 0.804 297 E CB -0.286 29.383 29.700 -0.051 0.000 0.745 297 E HN 0.257 nan 8.360 nan 0.000 0.458 298 L N 1.065 122.271 121.223 -0.028 0.000 2.046 298 L HA -0.116 4.221 4.340 -0.005 0.000 0.208 298 L C 2.233 179.121 176.870 0.031 0.000 1.077 298 L CA 1.305 56.164 54.840 0.031 0.000 0.747 298 L CB -0.417 41.643 42.059 0.002 0.000 0.896 298 L HN 0.031 nan 8.230 nan 0.000 0.432 299 I N -1.138 119.437 120.570 0.008 0.000 2.286 299 I HA -0.320 3.847 4.170 -0.005 0.000 0.248 299 I C 2.199 178.271 176.117 -0.074 0.000 1.115 299 I CA 1.635 62.929 61.300 -0.010 0.000 1.392 299 I CB -0.633 37.388 38.000 0.035 0.000 1.065 299 I HN 0.279 nan 8.210 nan 0.000 0.418 300 T N 1.311 115.831 114.554 -0.057 0.000 2.684 300 T HA -0.158 4.189 4.350 -0.005 0.000 0.267 300 T C 1.922 176.550 174.700 -0.120 0.000 1.036 300 T CA 1.371 63.424 62.100 -0.078 0.000 1.148 300 T CB -0.345 68.491 68.868 -0.055 0.000 0.863 300 T HN 0.250 nan 8.240 nan 0.000 0.436 301 L N 0.732 121.912 121.223 -0.072 0.000 2.046 301 L HA -0.085 4.252 4.340 -0.005 0.000 0.208 301 L C 3.069 179.775 176.870 -0.274 0.000 1.077 301 L CA 1.212 56.031 54.840 -0.033 0.000 0.747 301 L CB -0.731 41.457 42.059 0.214 0.000 0.896 301 L HN 0.238 nan 8.230 nan 0.000 0.432 302 A N -0.127 122.346 122.820 -0.578 0.000 1.908 302 A HA -0.140 4.177 4.320 -0.005 0.000 0.218 302 A C 1.516 178.700 177.584 -0.667 0.000 1.181 302 A CA 1.139 52.401 52.037 -1.290 0.000 0.627 302 A CB -0.302 18.241 19.000 -0.761 0.000 0.818 302 A HN 0.281 nan 8.150 nan 0.000 0.445 306 E N 0.423 120.614 120.200 -0.015 0.000 2.807 306 E HA -0.153 4.194 4.350 -0.005 0.000 0.169 306 E C -1.044 175.612 176.600 0.093 0.000 1.548 306 E CA 0.805 57.192 56.400 -0.022 0.000 0.697 306 E CB -1.669 28.043 29.700 0.021 0.000 1.106 306 E HN 0.344 nan 8.360 nan 0.000 0.382 307 F N -1.365 118.616 119.950 0.051 0.000 2.626 307 F HA 0.708 5.232 4.527 -0.005 0.000 0.311 307 F C -0.737 175.093 175.800 0.049 0.000 1.088 307 F CA -1.516 56.508 58.000 0.040 0.000 0.949 307 F CB 1.042 40.068 39.000 0.043 0.000 1.322 307 F HN -0.048 nan 8.300 nan 0.000 0.461 308 L N 2.526 123.926 121.223 0.294 0.000 2.379 308 L HA 0.520 4.857 4.340 -0.005 0.000 0.269 308 L C -0.350 176.739 176.870 0.365 0.000 1.084 308 L CA -0.936 54.037 54.840 0.221 0.000 0.802 308 L CB 1.635 43.774 42.059 0.134 0.000 1.175 308 L HN 0.600 nan 8.230 nan 0.000 0.448 309 I N 2.190 122.944 120.570 0.308 0.000 2.336 309 I HA 0.213 4.379 4.170 -0.005 0.000 0.292 309 I C -0.788 175.544 176.117 0.358 0.000 0.991 309 I CA -0.224 61.294 61.300 0.364 0.000 1.227 309 I CB 1.360 39.600 38.000 0.401 0.000 1.366 309 I HN 0.300 nan 8.210 nan 0.000 0.466 310 F N 6.984 127.018 119.950 0.139 0.000 2.445 310 F HA 0.441 4.965 4.527 -0.006 0.000 0.348 310 F C -0.201 175.631 175.800 0.054 0.000 1.125 310 F CA -1.559 56.475 58.000 0.057 0.000 0.983 310 F CB 1.097 40.097 39.000 -0.001 0.000 1.198 310 F HN 0.395 nan 8.300 nan 0.000 0.436 311 E N 3.927 124.239 120.200 0.187 0.000 2.152 311 E HA 0.139 4.486 4.350 -0.005 0.000 0.285 311 E C -0.877 175.556 176.600 -0.280 0.000 1.043 311 E CA -0.022 56.345 56.400 -0.055 0.000 0.839 311 E CB 0.574 30.298 29.700 0.040 0.000 1.069 311 E HN 0.491 nan 8.360 nan 0.000 0.399 312 D N 3.914 123.930 120.400 -0.640 0.000 2.845 312 D HA 0.061 4.698 4.640 -0.005 0.000 0.235 312 D C 0.704 176.871 176.300 -0.222 0.000 1.158 312 D CA -0.127 53.508 54.000 -0.608 0.000 0.990 312 D CB 0.001 40.239 40.800 -0.938 0.000 1.094 312 D HN 0.371 nan 8.370 nan 0.000 0.486 313 R N 2.035 122.393 120.500 -0.236 0.000 2.200 313 R HA 0.180 4.517 4.340 -0.005 0.000 0.208 313 R C 0.881 176.959 176.300 -0.371 0.000 1.033 313 R CA 1.061 56.930 56.100 -0.384 0.000 1.000 313 R CB -0.528 29.319 30.300 -0.754 0.000 0.906 313 R HN 0.154 nan 8.270 nan 0.000 0.462 314 A N 0.007 122.694 122.820 -0.222 0.000 2.466 314 A HA -0.207 4.109 4.320 -0.005 0.000 0.295 314 A C -0.399 177.180 177.584 -0.009 0.000 1.465 314 A CA 0.617 52.588 52.037 -0.109 0.000 0.744 314 A CB -2.653 16.336 19.000 -0.019 0.000 1.098 314 A HN 0.341 nan 8.150 nan 0.000 0.402 315 F N -1.368 118.602 119.950 0.033 0.000 2.629 315 F HA 0.251 4.776 4.527 -0.003 0.000 0.369 315 F C 1.234 177.100 175.800 0.109 0.000 1.125 315 F CA 1.619 59.650 58.000 0.050 0.000 1.330 315 F CB 0.677 39.667 39.000 -0.016 0.000 1.071 315 F HN 0.944 nan 8.300 nan 0.000 0.595 316 A N 2.396 125.392 122.820 0.295 0.000 3.367 316 A HA 0.322 4.638 4.320 -0.005 0.000 0.208 316 A C -0.811 176.859 177.584 0.143 0.000 1.043 316 A CA -0.450 51.720 52.037 0.222 0.000 1.079 316 A CB -0.207 18.924 19.000 0.219 0.000 1.314 316 A HN 0.647 nan 8.150 nan 0.000 0.668 317 D N -0.103 120.380 120.400 0.137 0.000 2.744 317 D HA 0.460 5.096 4.640 -0.005 0.000 0.304 317 D C 0.050 176.391 176.300 0.068 0.000 1.179 317 D CA -0.341 53.716 54.000 0.095 0.000 1.024 317 D CB 1.733 42.596 40.800 0.106 0.000 1.453 317 D HN 0.524 nan 8.370 nan 0.000 0.529 318 I N -1.154 119.445 120.570 0.048 0.000 2.836 318 I HA 0.334 4.501 4.170 -0.005 0.000 0.285 318 I C 1.487 177.615 176.117 0.019 0.000 1.174 318 I CA -0.089 61.228 61.300 0.029 0.000 1.405 318 I CB 0.602 38.616 38.000 0.023 0.000 1.385 318 I HN 0.406 nan 8.210 nan 0.000 0.594 319 G N 3.468 112.269 108.800 0.002 0.000 2.469 319 G HA2 -0.340 3.617 3.960 -0.005 0.000 0.219 319 G HA3 -0.340 3.617 3.960 -0.005 0.000 0.219 319 G C 1.332 176.223 174.900 -0.015 0.000 1.150 319 G CA 1.148 46.238 45.100 -0.017 0.000 0.763 319 G HN 0.938 nan 8.290 nan 0.000 0.561 320 N N -0.110 118.588 118.700 -0.003 0.000 2.223 320 N HA -0.106 4.631 4.740 -0.005 0.000 0.185 320 N C 2.057 177.573 175.510 0.010 0.000 1.016 320 N CA 1.658 54.709 53.050 0.000 0.000 0.863 320 N CB -0.036 38.454 38.487 0.004 0.000 0.983 320 N HN 0.261 nan 8.380 nan 0.000 0.429 321 T N 0.648 115.216 114.554 0.023 0.000 2.809 321 T HA -0.061 4.286 4.350 -0.005 0.000 0.260 321 T C 2.050 176.785 174.700 0.059 0.000 1.039 321 T CA 1.284 63.411 62.100 0.045 0.000 1.141 321 T CB -0.201 68.701 68.868 0.057 0.000 0.869 321 T HN 0.304 nan 8.240 nan 0.000 0.437 322 V N 0.850 120.787 119.914 0.038 0.000 2.515 322 V HA -0.056 4.061 4.120 -0.005 0.000 0.250 322 V C 2.288 178.331 176.094 -0.085 0.000 1.058 322 V CA 1.744 64.041 62.300 -0.005 0.000 1.064 322 V CB -0.810 30.958 31.823 -0.092 0.000 0.675 322 V HN 0.341 nan 8.190 nan 0.000 0.461 323 K N 0.837 121.207 120.400 -0.049 0.000 2.044 323 K HA -0.246 4.071 4.320 -0.005 0.000 0.210 323 K C 2.279 178.893 176.600 0.023 0.000 1.049 323 K CA 2.272 58.547 56.287 -0.021 0.000 0.927 323 K CB -0.188 32.296 32.500 -0.027 0.000 0.713 323 K HN 0.584 nan 8.250 nan 0.000 0.443 324 K N 0.113 120.535 120.400 0.038 0.000 2.103 324 K HA -0.112 4.205 4.320 -0.005 0.000 0.204 324 K C 2.287 178.955 176.600 0.113 0.000 1.052 324 K CA 1.338 57.658 56.287 0.056 0.000 0.945 324 K CB -0.004 32.525 32.500 0.048 0.000 0.722 324 K HN 0.257 nan 8.250 nan 0.000 0.443 325 Q N -0.469 119.435 119.800 0.173 0.000 2.224 325 Q HA -0.176 4.161 4.340 -0.005 0.000 0.203 325 Q C 1.717 177.978 176.000 0.435 0.000 0.970 325 Q CA 1.220 57.207 55.803 0.307 0.000 0.865 325 Q CB -0.058 28.938 28.738 0.430 0.000 0.922 325 Q HN 0.326 nan 8.270 nan 0.000 0.445 326 Y N 0.997 121.367 120.300 0.116 0.000 2.269 326 Y HA -0.057 4.491 4.550 -0.003 0.000 0.294 326 Y C 1.935 177.863 175.900 0.046 0.000 1.120 326 Y CA 1.298 59.435 58.100 0.062 0.000 1.159 326 Y CB 0.103 38.376 38.460 -0.311 0.000 1.024 326 Y HN 0.029 nan 8.280 nan 0.000 0.532 327 E N -0.489 119.711 120.200 0.000 0.000 2.190 327 E HA 0.142 4.489 4.350 -0.005 0.000 0.191 327 E C 1.226 177.827 176.600 0.001 0.000 0.978 327 E CA 0.609 56.946 56.400 -0.105 0.000 0.839 327 E CB -0.106 29.532 29.700 -0.104 0.000 0.787 327 E HN 0.464 nan 8.360 nan 0.000 0.473 328 G N -0.808 108.027 108.800 0.060 0.000 3.135 328 G HA2 0.508 4.465 3.960 -0.005 0.000 0.159 328 G HA3 0.508 4.465 3.960 -0.005 0.000 0.159 328 G C 0.278 175.226 174.900 0.080 0.000 1.244 328 G CA -0.183 44.954 45.100 0.061 0.000 0.965 328 G HN 0.460 nan 8.290 nan 0.000 0.599 329 G N -0.662 108.162 108.800 0.041 0.000 2.641 329 G HA2 -0.161 3.796 3.960 -0.005 0.000 0.254 329 G HA3 -0.161 3.796 3.960 -0.005 0.000 0.254 329 G C 1.159 176.047 174.900 -0.020 0.000 1.315 329 G CA 0.952 46.046 45.100 -0.009 0.000 0.907 329 G HN 1.631 nan 8.290 nan 0.000 0.572 330 I N -3.398 117.080 120.570 -0.154 0.000 2.617 330 I HA 0.230 4.396 4.170 -0.005 0.000 0.256 330 I C 2.285 178.428 176.117 0.043 0.000 1.167 330 I CA 1.473 62.708 61.300 -0.107 0.000 1.469 330 I CB -0.300 37.568 38.000 -0.220 0.000 1.098 330 I HN 0.262 nan 8.210 nan 0.000 0.436 331 F N 1.788 121.779 119.950 0.068 0.000 2.416 331 F HA 0.202 4.726 4.527 -0.006 0.000 0.296 331 F C 1.091 177.140 175.800 0.416 0.000 1.099 331 F CA -0.309 57.739 58.000 0.079 0.000 1.427 331 F CB -0.657 38.313 39.000 -0.050 0.000 1.079 331 F HN -0.004 nan 8.300 nan 0.000 0.536 332 K N 0.575 121.219 120.400 0.407 0.000 3.490 332 K HA -0.247 4.070 4.320 -0.005 0.000 0.273 332 K C 0.986 177.668 176.600 0.138 0.000 0.916 332 K CA 0.118 56.566 56.287 0.269 0.000 0.718 332 K CB -1.820 30.843 32.500 0.271 0.000 1.477 332 K HN 0.346 nan 8.250 nan 0.000 0.452 333 I N 0.240 120.835 120.570 0.041 0.000 2.151 333 I HA -0.351 3.816 4.170 -0.005 0.000 0.243 333 I C 2.519 178.239 176.117 -0.661 0.000 1.080 333 I CA 1.906 62.942 61.300 -0.441 0.000 1.339 333 I CB -0.282 37.709 38.000 -0.015 0.000 1.039 333 I HN 0.601 nan 8.210 nan 0.000 0.409 334 A N 0.499 123.083 122.820 -0.393 0.000 2.070 334 A HA -0.198 4.119 4.320 -0.005 0.000 0.220 334 A C 2.428 179.839 177.584 -0.289 0.000 1.159 334 A CA 1.882 53.622 52.037 -0.496 0.000 0.656 334 A CB -0.734 17.703 19.000 -0.938 0.000 0.800 334 A HN 0.564 nan 8.150 nan 0.000 0.453 335 S N -0.934 114.643 115.700 -0.206 0.000 2.447 335 S HA -0.107 4.360 4.470 -0.005 0.000 0.233 335 S C 1.541 176.204 174.600 0.106 0.000 1.006 335 S CA 0.989 59.184 58.200 -0.009 0.000 0.957 335 S CB -0.572 62.702 63.200 0.124 0.000 0.773 335 S HN 0.993 nan 8.310 nan 0.000 0.507 336 W N -0.018 121.349 121.300 0.111 0.000 2.520 336 W HA 0.641 5.299 4.660 -0.004 0.000 0.272 336 W C 0.071 176.669 176.519 0.132 0.000 0.984 336 W CA -0.256 57.156 57.345 0.113 0.000 1.314 336 W CB -0.037 29.499 29.460 0.127 0.000 0.945 336 W HN 0.308 nan 8.180 nan 0.000 0.596 337 A N 2.890 125.596 122.820 -0.189 0.000 2.269 337 A HA 0.244 4.561 4.320 -0.005 0.000 0.302 337 A C 1.012 178.647 177.584 0.086 0.000 1.266 337 A CA -0.076 51.940 52.037 -0.036 0.000 0.894 337 A CB 0.384 19.194 19.000 -0.318 0.000 1.147 337 A HN 0.133 nan 8.150 nan 0.000 0.537 338 D N 1.750 122.240 120.400 0.150 0.000 2.117 338 D HA -0.069 4.567 4.640 -0.005 0.000 0.197 338 D C 0.320 176.668 176.300 0.080 0.000 0.987 338 D CA 1.518 55.588 54.000 0.116 0.000 0.829 338 D CB 0.125 40.989 40.800 0.107 0.000 0.961 338 D HN 0.505 nan 8.370 nan 0.000 0.460 339 L N 0.383 121.656 121.223 0.084 0.000 2.381 339 L HA 0.395 4.732 4.340 -0.005 0.000 0.268 339 L C -0.198 176.754 176.870 0.136 0.000 0.997 339 L CA -0.909 53.919 54.840 -0.021 0.000 0.818 339 L CB 2.691 44.616 42.059 -0.223 0.000 1.310 339 L HN -0.209 nan 8.230 nan 0.000 0.416 340 V N -1.086 118.847 119.914 0.031 0.000 3.155 340 V HA 0.755 4.871 4.120 -0.005 0.000 0.313 340 V C -1.200 174.919 176.094 0.042 0.000 1.162 340 V CA -0.717 61.679 62.300 0.160 0.000 1.048 340 V CB 2.093 33.991 31.823 0.126 0.000 1.092 340 V HN 0.896 nan 8.190 nan 0.000 0.447 341 N N 0.283 119.092 118.700 0.181 0.000 2.405 341 N HA 0.880 5.617 4.740 -0.005 0.000 0.285 341 N C -0.856 174.705 175.510 0.086 0.000 1.262 341 N CA -0.235 52.850 53.050 0.059 0.000 0.773 341 N CB 2.142 40.709 38.487 0.134 0.000 1.490 341 N HN 1.486 nan 8.380 nan 0.000 0.486 342 A N -0.079 122.741 122.820 -0.000 0.000 2.486 342 A HA 0.489 4.806 4.320 -0.005 0.000 0.300 342 A C -1.166 176.400 177.584 -0.030 0.000 1.048 342 A CA -0.715 51.354 52.037 0.052 0.000 0.696 342 A CB 0.915 19.953 19.000 0.064 0.000 1.278 342 A HN 0.729 nan 8.150 nan 0.000 0.405 343 H N 1.092 120.232 119.070 0.116 0.000 2.615 343 H HA 0.243 4.795 4.556 -0.005 0.000 0.363 343 H C 1.420 176.800 175.328 0.086 0.000 1.148 343 H CA 0.997 57.123 56.048 0.130 0.000 1.401 343 H CB 1.721 31.570 29.762 0.145 0.000 1.461 343 H HN 0.632 nan 8.280 nan 0.000 0.588 344 V N 0.672 120.709 119.914 0.206 0.000 3.650 344 V HA -0.026 4.091 4.120 -0.005 0.000 0.271 344 V C 2.105 178.176 176.094 -0.038 0.000 1.281 344 V CA 0.430 62.732 62.300 0.003 0.000 1.120 344 V CB -0.434 31.306 31.823 -0.138 0.000 0.856 344 V HN 0.466 nan 8.190 nan 0.000 0.443 345 V N 2.306 122.280 119.914 0.101 0.000 2.370 345 V HA -0.153 3.963 4.120 -0.005 0.000 0.252 345 V C 0.513 176.636 176.094 0.049 0.000 1.068 345 V CA 3.109 65.473 62.300 0.105 0.000 1.061 345 V CB -1.085 30.860 31.823 0.203 0.000 0.656 345 V HN 0.625 nan 8.190 nan 0.000 0.455 346 P HA 0.247 nan 4.420 nan 0.000 0.237 346 P C 0.611 177.917 177.300 0.010 0.000 1.178 346 P CA 1.225 64.346 63.100 0.034 0.000 0.766 346 P CB -0.421 31.305 31.700 0.044 0.000 0.876 347 G N -0.164 108.630 108.800 -0.010 0.000 2.757 347 G HA2 -0.174 3.783 3.960 -0.005 0.000 0.638 347 G HA3 -0.174 3.783 3.960 -0.005 0.000 0.638 347 G C 0.869 175.752 174.900 -0.029 0.000 1.344 347 G CA -0.085 45.003 45.100 -0.021 0.000 0.855 347 G HN 0.185 nan 8.290 nan 0.000 0.537 348 S N -0.685 115.000 115.700 -0.024 0.000 2.507 348 S HA 0.147 4.614 4.470 -0.005 0.000 0.235 348 S C 2.499 177.051 174.600 -0.079 0.000 0.988 348 S CA 1.540 59.701 58.200 -0.065 0.000 0.944 348 S CB -0.188 63.036 63.200 0.039 0.000 0.762 348 S HN 2.200 nan 8.310 nan 0.000 0.526 349 G N 1.364 110.147 108.800 -0.029 0.000 2.462 349 G HA2 -0.166 3.791 3.960 -0.005 0.000 0.220 349 G HA3 -0.166 3.791 3.960 -0.005 0.000 0.220 349 G C 1.364 176.237 174.900 -0.045 0.000 1.121 349 G CA 0.766 45.850 45.100 -0.026 0.000 0.758 349 G HN 0.483 nan 8.290 nan 0.000 0.559 350 V N 0.388 120.275 119.914 -0.045 0.000 2.343 350 V HA -0.172 3.945 4.120 -0.005 0.000 0.247 350 V C 2.939 178.984 176.094 -0.082 0.000 1.051 350 V CA 2.076 64.351 62.300 -0.041 0.000 1.036 350 V CB -0.154 31.672 31.823 0.004 0.000 0.654 350 V HN 0.231 nan 8.190 nan 0.000 0.451 351 V N -0.134 119.701 119.914 -0.131 0.000 2.379 351 V HA -0.199 3.918 4.120 -0.005 0.000 0.245 351 V C 2.467 178.490 176.094 -0.117 0.000 1.044 351 V CA 2.187 64.400 62.300 -0.146 0.000 1.036 351 V CB -0.777 30.810 31.823 -0.393 0.000 0.664 351 V HN 0.524 nan 8.190 nan 0.000 0.453 352 K N 0.584 120.912 120.400 -0.119 0.000 2.057 352 K HA -0.116 4.201 4.320 -0.005 0.000 0.207 352 K C 2.268 178.819 176.600 -0.081 0.000 1.049 352 K CA 1.559 57.816 56.287 -0.050 0.000 0.931 352 K CB -0.630 31.871 32.500 0.002 0.000 0.714 352 K HN 0.550 nan 8.250 nan 0.000 0.440 353 G N 1.555 110.307 108.800 -0.080 0.000 2.404 353 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.215 353 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.215 353 G C 1.528 176.356 174.900 -0.119 0.000 1.174 353 G CA 0.446 45.495 45.100 -0.085 0.000 0.780 353 G HN 0.074 nan 8.290 nan 0.000 0.537 354 L N 0.933 122.065 121.223 -0.152 0.000 2.042 354 L HA -0.173 4.163 4.340 -0.005 0.000 0.210 354 L C 3.198 179.879 176.870 -0.315 0.000 1.076 354 L CA 1.784 56.526 54.840 -0.164 0.000 0.749 354 L CB -0.528 41.422 42.059 -0.181 0.000 0.893 354 L HN 0.476 nan 8.230 nan 0.000 0.432 355 Q N 0.309 119.780 119.800 -0.547 0.000 2.291 355 Q HA -0.258 4.079 4.340 -0.005 0.000 0.205 355 Q C 1.857 177.575 176.000 -0.471 0.000 0.970 355 Q CA 1.538 56.751 55.803 -0.982 0.000 0.876 355 Q CB -0.339 27.995 28.738 -0.673 0.000 0.935 355 Q HN 0.563 nan 8.270 nan 0.000 0.455 356 E N 0.519 120.564 120.200 -0.257 0.000 2.160 356 E HA -0.170 4.177 4.350 -0.005 0.000 0.195 356 E C 1.644 178.150 176.600 -0.157 0.000 0.991 356 E CA 1.512 57.815 56.400 -0.162 0.000 0.810 356 E CB 0.229 29.867 29.700 -0.104 0.000 0.742 356 E HN 0.338 nan 8.360 nan 0.000 0.466 357 V N -0.548 119.269 119.914 -0.161 0.000 2.575 357 V HA 0.034 4.150 4.120 -0.005 0.000 0.242 357 V C 2.217 178.190 176.094 -0.201 0.000 1.045 357 V CA 1.432 63.624 62.300 -0.180 0.000 1.065 357 V CB 0.036 31.725 31.823 -0.223 0.000 0.717 357 V HN 0.437 nan 8.190 nan 0.000 0.467 358 G N -0.212 108.485 108.800 -0.172 0.000 2.421 358 G HA2 -0.109 3.848 3.960 -0.005 0.000 0.217 358 G HA3 -0.109 3.848 3.960 -0.005 0.000 0.217 358 G C 1.573 176.426 174.900 -0.078 0.000 1.143 358 G CA 0.531 45.615 45.100 -0.027 0.000 0.784 358 G HN 0.407 nan 8.290 nan 0.000 0.541 359 L N 0.810 121.872 121.223 -0.267 0.000 2.017 359 L HA -0.032 4.304 4.340 -0.005 0.000 0.208 359 L C 0.097 176.889 176.870 -0.130 0.000 1.073 359 L CA 1.119 55.867 54.840 -0.153 0.000 0.745 359 L CB -1.131 40.821 42.059 -0.178 0.000 0.894 359 L HN 0.157 nan 8.230 nan 0.000 0.432 360 P HA -0.143 nan 4.420 nan 0.000 0.220 360 P C 1.526 178.892 177.300 0.109 0.000 1.148 360 P CA 1.334 64.422 63.100 -0.019 0.000 0.803 360 P CB 0.076 31.757 31.700 -0.031 0.000 0.782 361 L N -2.589 118.678 121.223 0.073 0.000 2.629 361 L HA 0.127 4.464 4.340 -0.005 0.000 0.230 361 L C 0.031 177.057 176.870 0.259 0.000 1.151 361 L CA 0.004 54.922 54.840 0.130 0.000 0.924 361 L CB -1.169 40.888 42.059 -0.002 0.000 1.137 361 L HN 0.107 nan 8.230 nan 0.000 0.457 362 H N -0.712 118.399 119.070 0.068 0.000 2.839 362 H HA -0.132 4.419 4.556 -0.008 0.000 0.298 362 H C 0.227 175.667 175.328 0.187 0.000 1.224 362 H CA 0.221 56.334 56.048 0.108 0.000 1.144 362 H CB -1.188 28.607 29.762 0.055 0.000 1.372 362 H HN 0.196 nan 8.280 nan 0.000 0.408 363 R N -0.056 120.638 120.500 0.323 0.000 2.700 363 R HA 0.803 5.140 4.340 -0.005 0.000 0.253 363 R C 1.085 177.568 176.300 0.305 0.000 1.091 363 R CA -0.106 56.189 56.100 0.325 0.000 1.104 363 R CB 1.049 31.587 30.300 0.396 0.000 1.202 363 R HN 0.286 nan 8.270 nan 0.000 0.532 364 G N -1.140 107.647 108.800 -0.022 0.000 2.630 364 G HA2 0.535 4.491 3.960 -0.005 0.000 0.296 364 G HA3 0.535 4.491 3.960 -0.005 0.000 0.296 364 G C -1.355 173.103 174.900 -0.736 0.000 1.285 364 G CA -0.318 44.470 45.100 -0.521 0.000 0.958 364 G HN 0.565 nan 8.290 nan 0.000 0.479 365 C N 0.273 118.946 119.300 -1.045 0.000 2.797 365 C HA 0.810 5.267 4.460 -0.005 0.000 0.306 365 C C -0.730 173.889 174.990 -0.618 0.000 1.207 365 C CA -0.713 57.782 59.018 -0.871 0.000 1.507 365 C CB 0.348 27.335 27.740 -1.255 0.000 2.028 365 C HN 0.641 nan 8.230 nan 0.000 0.475 366 L N 5.047 125.986 121.223 -0.474 0.000 2.329 366 L HA 0.599 4.935 4.340 -0.005 0.000 0.279 366 L C -0.534 176.177 176.870 -0.266 0.000 1.014 366 L CA -0.507 54.087 54.840 -0.409 0.000 0.814 366 L CB 1.383 43.184 42.059 -0.430 0.000 1.257 366 L HN 0.493 nan 8.230 nan 0.000 0.424 367 L N 3.959 125.040 121.223 -0.236 0.000 2.307 367 L HA 0.459 4.796 4.340 -0.005 0.000 0.282 367 L C -0.174 176.752 176.870 0.093 0.000 1.051 367 L CA -0.589 54.217 54.840 -0.057 0.000 0.804 367 L CB 1.742 43.794 42.059 -0.013 0.000 1.197 367 L HN 0.497 nan 8.230 nan 0.000 0.431 368 I N 2.944 123.552 120.570 0.063 0.000 2.311 368 I HA 0.081 4.247 4.170 -0.005 0.000 0.297 368 I C 1.090 177.349 176.117 0.237 0.000 1.131 368 I CA 0.159 61.518 61.300 0.098 0.000 1.289 368 I CB 1.103 39.039 38.000 -0.105 0.000 1.446 368 I HN 0.791 nan 8.210 nan 0.000 0.524 369 A N 5.538 128.504 122.820 0.243 0.000 1.997 369 A HA 0.190 4.507 4.320 -0.005 0.000 0.212 369 A C 0.732 178.425 177.584 0.182 0.000 1.178 369 A CA 0.725 52.885 52.037 0.205 0.000 0.698 369 A CB 0.207 19.229 19.000 0.038 0.000 0.842 369 A HN 0.669 nan 8.150 nan 0.000 0.458 370 E N -1.421 118.860 120.200 0.135 0.000 2.383 370 E HA 0.627 4.974 4.350 -0.005 0.000 0.275 370 E C -1.397 175.251 176.600 0.079 0.000 0.918 370 E CA -0.536 55.913 56.400 0.082 0.000 0.764 370 E CB 1.936 31.662 29.700 0.043 0.000 1.252 370 E HN 0.257 nan 8.360 nan 0.000 0.449 371 M N 0.712 120.337 119.600 0.042 0.000 2.662 371 M HA 0.242 4.718 4.480 -0.005 0.000 0.310 371 M C 0.667 176.973 176.300 0.010 0.000 1.204 371 M CA -0.640 54.684 55.300 0.040 0.000 0.891 371 M CB 2.058 34.683 32.600 0.041 0.000 1.732 371 M HN 0.625 nan 8.290 nan 0.000 0.467 372 S N -1.071 114.631 115.700 0.004 0.000 2.558 372 S HA 0.071 4.538 4.470 -0.005 0.000 0.217 372 S C 0.553 175.118 174.600 -0.059 0.000 0.975 372 S CA -0.203 57.982 58.200 -0.024 0.000 0.912 372 S CB -0.422 62.761 63.200 -0.029 0.000 0.776 372 S HN 0.703 nan 8.310 nan 0.000 0.526 373 S N 1.381 117.050 115.700 -0.052 0.000 2.616 373 S HA 0.470 4.937 4.470 -0.005 0.000 0.277 373 S C -0.066 174.498 174.600 -0.060 0.000 1.234 373 S CA -0.653 57.507 58.200 -0.067 0.000 1.028 373 S CB 0.647 63.814 63.200 -0.054 0.000 0.988 373 S HN 0.205 nan 8.310 nan 0.000 0.522 374 T N 2.000 116.517 114.554 -0.063 0.000 2.902 374 T HA 0.470 4.817 4.350 -0.005 0.000 0.301 374 T C 1.451 176.121 174.700 -0.049 0.000 1.012 374 T CA 0.840 62.908 62.100 -0.052 0.000 1.151 374 T CB 0.038 68.877 68.868 -0.048 0.000 0.946 374 T HN 1.546 nan 8.240 nan 0.000 0.542 375 G N 2.745 111.517 108.800 -0.047 0.000 2.176 375 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.253 375 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.253 375 G C 0.444 175.304 174.900 -0.065 0.000 0.979 375 G CA 0.181 45.250 45.100 -0.051 0.000 0.641 375 G HN 1.017 nan 8.290 nan 0.000 0.530 376 S N -0.330 115.329 115.700 -0.068 0.000 2.573 376 S HA 0.260 4.727 4.470 -0.005 0.000 0.297 376 S C 1.634 176.161 174.600 -0.122 0.000 1.280 376 S CA 0.396 58.541 58.200 -0.091 0.000 1.061 376 S CB 0.201 63.358 63.200 -0.072 0.000 0.812 376 S HN 0.576 nan 8.310 nan 0.000 0.500 377 L N 3.894 125.003 121.223 -0.190 0.000 2.607 377 L HA 0.273 4.610 4.340 -0.005 0.000 0.228 377 L C 1.405 178.024 176.870 -0.418 0.000 1.123 377 L CA -0.027 54.668 54.840 -0.242 0.000 0.890 377 L CB -0.379 41.536 42.059 -0.239 0.000 1.103 377 L HN 0.747 nan 8.230 nan 0.000 0.468 378 A N 1.276 123.846 122.820 -0.416 0.000 3.056 378 A HA 0.429 4.746 4.320 -0.005 0.000 0.274 378 A C 0.525 178.063 177.584 -0.076 0.000 1.661 378 A CA -0.030 51.755 52.037 -0.421 0.000 1.363 378 A CB -0.869 18.011 19.000 -0.201 0.000 1.139 378 A HN 0.332 nan 8.150 nan 0.000 0.598 379 T N -3.178 111.358 114.554 -0.031 0.000 2.865 379 T HA 0.763 5.110 4.350 -0.005 0.000 0.294 379 T C 0.795 175.534 174.700 0.065 0.000 1.119 379 T CA 0.186 62.295 62.100 0.016 0.000 1.007 379 T CB 1.182 70.039 68.868 -0.019 0.000 1.225 379 T HN 1.996 nan 8.240 nan 0.000 0.515 380 G N 1.591 110.414 108.800 0.038 0.000 2.651 380 G HA2 -0.335 3.622 3.960 -0.005 0.000 0.315 380 G HA3 -0.335 3.622 3.960 -0.005 0.000 0.315 380 G C 0.518 175.452 174.900 0.057 0.000 1.258 380 G CA 0.895 46.017 45.100 0.037 0.000 1.002 380 G HN 0.841 nan 8.290 nan 0.000 0.551 381 D N -0.596 119.841 120.400 0.062 0.000 2.218 381 D HA -0.024 4.613 4.640 -0.005 0.000 0.204 381 D C 1.828 178.175 176.300 0.078 0.000 0.976 381 D CA 1.639 55.670 54.000 0.053 0.000 0.853 381 D CB -0.186 40.639 40.800 0.042 0.000 0.939 381 D HN 0.480 nan 8.370 nan 0.000 0.481 382 Y N 1.554 121.853 120.300 -0.002 0.000 2.163 382 Y HA -0.236 4.311 4.550 -0.005 0.000 0.288 382 Y C 2.333 178.236 175.900 0.005 0.000 1.136 382 Y CA 1.810 59.914 58.100 0.008 0.000 1.147 382 Y CB -0.230 38.237 38.460 0.012 0.000 0.987 382 Y HN -0.120 nan 8.280 nan 0.000 0.509 383 T N 0.729 115.428 114.554 0.242 0.000 2.720 383 T HA -0.192 4.155 4.350 -0.005 0.000 0.268 383 T C 1.839 176.532 174.700 -0.011 0.000 1.037 383 T CA 1.781 63.948 62.100 0.112 0.000 1.144 383 T CB -0.262 68.640 68.868 0.056 0.000 0.864 383 T HN 0.338 nan 8.240 nan 0.000 0.444 384 R N 0.905 121.397 120.500 -0.013 0.000 2.081 384 R HA 0.011 4.348 4.340 -0.005 0.000 0.235 384 R C 2.836 179.107 176.300 -0.049 0.000 1.131 384 R CA 1.272 57.348 56.100 -0.041 0.000 0.960 384 R CB -0.492 29.793 30.300 -0.024 0.000 0.856 384 R HN 0.379 nan 8.270 nan 0.000 0.436 385 A N 1.203 123.984 122.820 -0.064 0.000 1.933 385 A HA -0.119 4.197 4.320 -0.005 0.000 0.218 385 A C 2.355 179.890 177.584 -0.082 0.000 1.175 385 A CA 1.673 53.656 52.037 -0.089 0.000 0.628 385 A CB -0.547 18.360 19.000 -0.155 0.000 0.814 385 A HN 0.406 nan 8.150 nan 0.000 0.444 386 A N -0.559 122.208 122.820 -0.088 0.000 1.902 386 A HA 0.011 4.328 4.320 -0.005 0.000 0.217 386 A C 2.227 179.883 177.584 0.119 0.000 1.181 386 A CA 1.742 53.783 52.037 0.007 0.000 0.623 386 A CB -0.917 18.123 19.000 0.066 0.000 0.818 386 A HN 0.378 nan 8.150 nan 0.000 0.443 387 V N 0.118 120.040 119.914 0.014 0.000 2.295 387 V HA -0.269 3.848 4.120 -0.005 0.000 0.246 387 V C 2.662 178.769 176.094 0.023 0.000 1.049 387 V CA 2.340 64.637 62.300 -0.005 0.000 1.024 387 V CB -0.819 30.889 31.823 -0.191 0.000 0.648 387 V HN 0.683 nan 8.190 nan 0.000 0.447 388 R N -0.479 120.021 120.500 0.000 0.000 2.091 388 R HA -0.165 4.172 4.340 -0.005 0.000 0.238 388 R C 2.339 178.671 176.300 0.053 0.000 1.136 388 R CA 1.904 58.011 56.100 0.011 0.000 0.959 388 R CB -0.248 30.055 30.300 0.004 0.000 0.856 388 R HN 0.414 nan 8.270 nan 0.000 0.437 389 M N -0.149 119.493 119.600 0.070 0.000 2.117 389 M HA -0.130 4.347 4.480 -0.005 0.000 0.262 389 M C 2.425 178.843 176.300 0.196 0.000 1.065 389 M CA 1.749 57.133 55.300 0.140 0.000 1.114 389 M CB -0.210 32.417 32.600 0.045 0.000 1.361 389 M HN 0.349 nan 8.290 nan 0.000 0.408 390 A N 0.247 123.116 122.820 0.082 0.000 1.877 390 A HA -0.194 4.123 4.320 -0.005 0.000 0.216 390 A C 1.880 179.487 177.584 0.039 0.000 1.186 390 A CA 1.807 53.832 52.037 -0.019 0.000 0.620 390 A CB -0.747 18.084 19.000 -0.281 0.000 0.822 390 A HN 0.512 nan 8.150 nan 0.000 0.443 391 E N -0.331 119.844 120.200 -0.043 0.000 2.085 391 E HA -0.210 4.137 4.350 -0.005 0.000 0.194 391 E C 1.790 178.456 176.600 0.110 0.000 0.994 391 E CA 1.470 57.893 56.400 0.038 0.000 0.801 391 E CB -0.151 29.552 29.700 0.004 0.000 0.743 391 E HN 0.733 nan 8.360 nan 0.000 0.453 392 E N -0.560 119.681 120.200 0.068 0.000 2.481 392 E HA -0.058 4.288 4.350 -0.005 0.000 0.195 392 E C 0.117 176.545 176.600 -0.287 0.000 1.047 392 E CA 0.398 56.759 56.400 -0.064 0.000 0.867 392 E CB 0.210 29.864 29.700 -0.077 0.000 0.858 392 E HN 0.340 nan 8.360 nan 0.000 0.513 393 H N -1.200 117.923 119.070 0.089 0.000 2.676 393 H HA 0.098 4.650 4.556 -0.007 0.000 0.238 393 H C 1.051 176.465 175.328 0.143 0.000 1.276 393 H CA -0.115 55.996 56.048 0.106 0.000 0.983 393 H CB 0.528 30.352 29.762 0.103 0.000 2.000 393 H HN 0.024 nan 8.280 nan 0.000 0.584 394 S N -0.701 115.125 115.700 0.210 0.000 2.507 394 S HA -0.130 4.337 4.470 -0.005 0.000 0.235 394 S C 1.642 176.344 174.600 0.170 0.000 0.988 394 S CA 0.743 59.067 58.200 0.206 0.000 0.944 394 S CB 0.194 63.510 63.200 0.193 0.000 0.762 394 S HN 0.500 nan 8.310 nan 0.000 0.526 395 E N -0.566 119.744 120.200 0.184 0.000 2.268 395 E HA -0.032 4.315 4.350 -0.005 0.000 0.195 395 E C 1.172 178.008 176.600 0.394 0.000 0.995 395 E CA 0.957 57.483 56.400 0.210 0.000 0.836 395 E CB -0.038 29.740 29.700 0.129 0.000 0.763 395 E HN 0.716 nan 8.360 nan 0.000 0.491 396 F N -0.485 119.537 119.950 0.120 0.000 2.658 396 F HA 0.157 4.684 4.527 0.000 0.000 0.293 396 F C 0.305 176.017 175.800 -0.147 0.000 0.986 396 F CA -0.084 57.928 58.000 0.019 0.000 1.182 396 F CB 0.692 39.708 39.000 0.028 0.000 0.965 396 F HN -0.388 nan 8.300 nan 0.000 0.659 397 V N 3.350 123.185 119.914 -0.131 0.000 2.455 397 V HA 0.186 4.303 4.120 -0.005 0.000 0.273 397 V C 1.094 177.045 176.094 -0.239 0.000 1.045 397 V CA 0.376 62.504 62.300 -0.286 0.000 0.976 397 V CB 0.935 32.687 31.823 -0.117 0.000 0.993 397 V HN 0.208 nan 8.190 nan 0.000 0.475 398 V N 1.976 121.646 119.914 -0.407 0.000 3.528 398 V HA 0.823 4.940 4.120 -0.005 0.000 0.294 398 V C 0.631 176.555 176.094 -0.283 0.000 1.404 398 V CA 0.889 62.953 62.300 -0.393 0.000 1.065 398 V CB -0.075 31.457 31.823 -0.485 0.000 0.904 398 V HN 1.072 nan 8.190 nan 0.000 0.435 399 G N -0.053 108.527 108.800 -0.367 0.000 2.367 399 G HA2 0.438 4.395 3.960 -0.005 0.000 0.272 399 G HA3 0.438 4.395 3.960 -0.005 0.000 0.272 399 G C -1.801 172.535 174.900 -0.941 0.000 1.271 399 G CA -0.518 44.247 45.100 -0.559 0.000 0.893 399 G HN 0.170 nan 8.290 nan 0.000 0.485 400 F N -0.268 119.599 119.950 -0.138 0.000 2.588 400 F HA 0.694 5.219 4.527 -0.004 0.000 0.314 400 F C 0.048 175.822 175.800 -0.043 0.000 1.069 400 F CA -1.097 56.858 58.000 -0.075 0.000 0.931 400 F CB 1.996 40.999 39.000 0.005 0.000 1.260 400 F HN 0.182 nan 8.300 nan 0.000 0.465 401 I N 2.409 123.083 120.570 0.173 0.000 2.325 401 I HA 0.469 4.636 4.170 -0.005 0.000 0.291 401 I C 0.033 176.270 176.117 0.200 0.000 1.019 401 I CA -0.034 61.363 61.300 0.161 0.000 1.302 401 I CB 0.451 38.524 38.000 0.121 0.000 1.401 401 I HN 0.718 nan 8.210 nan 0.000 0.485 402 S N 3.106 118.914 115.700 0.180 0.000 2.611 402 S HA 0.595 5.062 4.470 -0.005 0.000 0.268 402 S C 0.239 174.897 174.600 0.096 0.000 1.156 402 S CA -0.265 58.015 58.200 0.134 0.000 0.817 402 S CB 1.424 64.710 63.200 0.143 0.000 1.122 402 S HN 0.646 nan 8.310 nan 0.000 0.466 403 G N -0.238 108.592 108.800 0.051 0.000 2.986 403 G HA2 0.521 4.478 3.960 -0.005 0.000 0.213 403 G HA3 0.521 4.478 3.960 -0.005 0.000 0.213 403 G C 0.039 174.949 174.900 0.016 0.000 1.156 403 G CA 0.136 45.260 45.100 0.039 0.000 0.763 403 G HN 0.839 nan 8.290 nan 0.000 0.547 404 S N -1.562 114.126 115.700 -0.020 0.000 2.643 404 S HA 0.436 4.902 4.470 -0.005 0.000 0.270 404 S C -0.742 173.717 174.600 -0.236 0.000 1.166 404 S CA -0.899 57.250 58.200 -0.085 0.000 0.815 404 S CB 1.873 65.024 63.200 -0.082 0.000 1.139 404 S HN 0.294 nan 8.310 nan 0.000 0.472 405 R N 1.334 121.616 120.500 -0.363 0.000 2.458 405 R HA 0.220 4.556 4.340 -0.005 0.000 0.303 405 R C 0.734 176.760 176.300 -0.455 0.000 1.013 405 R CA 0.247 55.898 56.100 -0.748 0.000 1.026 405 R CB 0.027 30.072 30.300 -0.424 0.000 0.948 405 R HN 0.578 nan 8.270 nan 0.000 0.417 406 V N 0.218 119.882 119.914 -0.415 0.000 3.572 406 V HA 0.219 4.335 4.120 -0.005 0.000 0.260 406 V C 0.467 176.451 176.094 -0.184 0.000 1.324 406 V CA 0.291 62.437 62.300 -0.256 0.000 1.068 406 V CB 0.845 32.442 31.823 -0.376 0.000 0.837 406 V HN 0.517 nan 8.190 nan 0.000 0.450 407 S N 0.357 116.082 115.700 0.042 0.000 2.501 407 S HA 0.588 5.055 4.470 -0.005 0.000 0.301 407 S C 0.537 175.239 174.600 0.171 0.000 1.096 407 S CA -0.658 57.588 58.200 0.077 0.000 1.063 407 S CB 1.567 64.858 63.200 0.152 0.000 1.042 407 S HN 0.234 nan 8.310 nan 0.000 0.494 408 M N 2.791 122.454 119.600 0.106 0.000 2.561 408 M HA 0.188 4.665 4.480 -0.005 0.000 0.238 408 M C 0.121 176.519 176.300 0.164 0.000 1.131 408 M CA 0.608 55.975 55.300 0.113 0.000 1.046 408 M CB -1.112 31.526 32.600 0.062 0.000 1.532 408 M HN 0.509 nan 8.290 nan 0.000 0.497 409 K N 2.217 122.756 120.400 0.231 0.000 2.285 409 K HA 0.157 4.474 4.320 -0.005 0.000 0.286 409 K C -1.553 175.240 176.600 0.322 0.000 1.072 409 K CA -1.316 55.143 56.287 0.287 0.000 0.913 409 K CB 1.076 33.824 32.500 0.413 0.000 1.067 409 K HN -0.058 nan 8.250 nan 0.000 0.479 410 P HA -0.077 nan 4.420 nan 0.000 0.237 410 P C -0.055 177.315 177.300 0.117 0.000 1.178 410 P CA 0.833 64.039 63.100 0.176 0.000 0.766 410 P CB 0.432 32.207 31.700 0.126 0.000 0.876 411 E N -0.657 119.570 120.200 0.045 0.000 2.418 411 E HA 0.021 4.368 4.350 -0.005 0.000 0.197 411 E C 0.190 176.572 176.600 -0.363 0.000 1.026 411 E CA 0.498 56.798 56.400 -0.166 0.000 0.862 411 E CB -0.567 28.954 29.700 -0.298 0.000 0.799 411 E HN 0.326 nan 8.360 nan 0.000 0.518 412 F N 0.511 120.456 119.950 -0.008 0.000 2.404 412 F HA 0.234 4.758 4.527 -0.006 0.000 0.339 412 F C 0.431 176.130 175.800 -0.167 0.000 1.105 412 F CA -1.010 56.919 58.000 -0.118 0.000 1.087 412 F CB 0.731 39.688 39.000 -0.071 0.000 1.143 412 F HN -0.157 nan 8.300 nan 0.000 0.491 413 L N 3.243 124.415 121.223 -0.086 0.000 2.375 413 L HA 0.290 4.627 4.340 -0.005 0.000 0.271 413 L C -0.510 176.259 176.870 -0.169 0.000 1.107 413 L CA -0.466 54.320 54.840 -0.090 0.000 0.806 413 L CB 0.980 42.970 42.059 -0.115 0.000 1.146 413 L HN 0.630 nan 8.230 nan 0.000 0.447 414 H N 3.041 122.214 119.070 0.171 0.000 2.587 414 H HA 0.530 5.083 4.556 -0.005 0.000 0.325 414 H C -0.848 174.544 175.328 0.108 0.000 1.012 414 H CA -0.545 55.612 56.048 0.183 0.000 1.213 414 H CB 1.494 31.362 29.762 0.178 0.000 1.431 414 H HN 0.241 nan 8.280 nan 0.000 0.492 415 L N 3.053 124.384 121.223 0.180 0.000 2.322 415 L HA 0.465 4.802 4.340 -0.005 0.000 0.281 415 L C -0.052 176.903 176.870 0.142 0.000 1.014 415 L CA -0.234 54.678 54.840 0.120 0.000 0.815 415 L CB 1.951 44.041 42.059 0.052 0.000 1.247 415 L HN 0.629 nan 8.230 nan 0.000 0.421 416 T N 4.460 119.091 114.554 0.128 0.000 2.864 416 T HA 0.506 4.852 4.350 -0.005 0.000 0.299 416 T C -2.606 172.157 174.700 0.105 0.000 1.011 416 T CA -1.029 61.141 62.100 0.117 0.000 0.975 416 T CB 1.830 70.764 68.868 0.111 0.000 0.962 416 T HN 0.305 nan 8.240 nan 0.000 0.448 417 P HA 0.477 nan 4.420 nan 0.000 0.284 417 P C 0.417 177.775 177.300 0.096 0.000 1.292 417 P CA -0.187 62.968 63.100 0.091 0.000 0.800 417 P CB 0.626 32.374 31.700 0.081 0.000 1.188 418 G N -1.669 107.204 108.800 0.122 0.000 2.326 418 G HA2 -0.083 3.874 3.960 -0.005 0.000 0.286 418 G HA3 -0.083 3.874 3.960 -0.005 0.000 0.286 418 G C -0.527 174.567 174.900 0.323 0.000 1.096 418 G CA -0.210 44.974 45.100 0.140 0.000 1.003 418 G HN 0.467 nan 8.290 nan 0.000 0.503 419 V N 0.564 120.690 119.914 0.352 0.000 2.487 419 V HA 0.754 4.871 4.120 -0.005 0.000 0.298 419 V C 0.173 176.316 176.094 0.081 0.000 1.028 419 V CA -0.521 61.916 62.300 0.228 0.000 0.860 419 V CB 1.872 33.772 31.823 0.128 0.000 0.991 419 V HN 0.573 nan 8.190 nan 0.000 0.427 420 Q N 2.340 122.195 119.800 0.091 0.000 2.462 420 Q HA 0.507 4.844 4.340 -0.005 0.000 0.285 420 Q C 0.294 176.401 176.000 0.177 0.000 1.035 420 Q CA -0.856 54.973 55.803 0.043 0.000 0.799 420 Q CB 2.970 31.460 28.738 -0.413 0.000 1.452 420 Q HN 0.554 nan 8.270 nan 0.000 0.404 421 L N 0.135 121.452 121.223 0.157 0.000 2.093 421 L HA -0.035 4.301 4.340 -0.005 0.000 0.208 421 L C 0.534 177.408 176.870 0.008 0.000 1.085 421 L CA 1.137 55.974 54.840 -0.006 0.000 0.755 421 L CB -0.042 41.915 42.059 -0.170 0.000 0.904 421 L HN 0.485 nan 8.230 nan 0.000 0.435 422 E N 0.539 120.742 120.200 0.006 0.000 2.283 422 E HA 0.384 4.731 4.350 -0.005 0.000 0.271 422 E C -0.218 176.410 176.600 0.047 0.000 1.031 422 E CA -0.297 56.112 56.400 0.014 0.000 0.868 422 E CB 1.416 31.117 29.700 0.002 0.000 1.094 422 E HN 0.078 nan 8.360 nan 0.000 0.401 423 A N 1.214 124.069 122.820 0.058 0.000 2.483 423 A HA 0.513 4.830 4.320 -0.005 0.000 0.238 423 A C 0.698 178.350 177.584 0.113 0.000 1.070 423 A CA 0.972 53.061 52.037 0.088 0.000 0.770 423 A CB 0.101 19.138 19.000 0.061 0.000 1.008 423 A HN 0.685 nan 8.150 nan 0.000 0.497 424 G N -0.535 108.367 108.800 0.169 0.000 2.356 424 G HA2 0.619 4.576 3.960 -0.005 0.000 0.266 424 G HA3 0.619 4.576 3.960 -0.005 0.000 0.266 424 G C -0.266 174.787 174.900 0.255 0.000 1.312 424 G CA 0.160 45.373 45.100 0.188 0.000 0.922 424 G HN 2.241 nan 8.290 nan 0.000 0.480 425 G N -0.980 107.966 108.800 0.245 0.000 2.561 425 G HA2 0.728 4.685 3.960 -0.005 0.000 0.310 425 G HA3 0.728 4.685 3.960 -0.005 0.000 0.310 425 G C -1.655 173.308 174.900 0.105 0.000 1.292 425 G CA 0.916 46.036 45.100 0.033 0.000 0.811 425 G HN 1.434 nan 8.290 nan 0.000 0.482 426 D N -1.974 118.419 120.400 -0.011 0.000 2.654 426 D HA 0.354 4.990 4.640 -0.005 0.000 0.255 426 D C -0.042 176.260 176.300 0.003 0.000 1.101 426 D CA -0.843 53.179 54.000 0.037 0.000 1.116 426 D CB 0.718 41.546 40.800 0.048 0.000 1.348 426 D HN 0.113 nan 8.370 nan 0.000 0.609 427 N N -0.970 117.735 118.700 0.008 0.000 2.314 427 N HA 0.173 4.910 4.740 -0.005 0.000 0.200 427 N C -0.134 175.369 175.510 -0.013 0.000 1.135 427 N CA 0.195 53.245 53.050 -0.001 0.000 0.835 427 N CB 0.265 38.755 38.487 0.005 0.000 0.989 427 N HN 0.367 nan 8.380 nan 0.000 0.478 428 L N -0.919 120.291 121.223 -0.022 0.000 3.193 428 L HA 0.325 4.662 4.340 -0.005 0.000 0.305 428 L C 0.886 177.729 176.870 -0.045 0.000 1.299 428 L CA -0.337 54.485 54.840 -0.030 0.000 0.904 428 L CB 0.574 42.618 42.059 -0.026 0.000 1.331 428 L HN 0.074 nan 8.230 nan 0.000 0.588 429 G N -0.016 108.752 108.800 -0.053 0.000 2.176 429 G HA2 -0.337 3.620 3.960 -0.005 0.000 0.253 429 G HA3 -0.337 3.620 3.960 -0.005 0.000 0.253 429 G C 0.239 175.076 174.900 -0.104 0.000 0.979 429 G CA 0.238 45.297 45.100 -0.067 0.000 0.641 429 G HN 0.421 nan 8.290 nan 0.000 0.530 430 Q N 0.899 120.614 119.800 -0.142 0.000 2.352 430 Q HA 0.594 4.931 4.340 -0.005 0.000 0.260 430 Q C 0.265 176.055 176.000 -0.350 0.000 0.976 430 Q CA 0.508 56.154 55.803 -0.261 0.000 0.881 430 Q CB 0.354 28.901 28.738 -0.318 0.000 1.235 430 Q HN 0.586 nan 8.270 nan 0.000 0.419 431 Q N 2.615 122.183 119.800 -0.387 0.000 2.353 431 Q HA 0.426 4.763 4.340 -0.005 0.000 0.268 431 Q C -1.349 174.409 176.000 -0.404 0.000 1.045 431 Q CA -0.748 54.864 55.803 -0.318 0.000 0.811 431 Q CB 1.702 30.356 28.738 -0.139 0.000 1.305 431 Q HN 0.575 nan 8.270 nan 0.000 0.447 432 Y N 0.836 121.150 120.300 0.024 0.000 2.409 432 Y HA 0.447 4.994 4.550 -0.005 0.000 0.339 432 Y C -0.211 175.711 175.900 0.037 0.000 1.033 432 Y CA -0.789 57.331 58.100 0.034 0.000 1.094 432 Y CB 1.699 40.184 38.460 0.042 0.000 1.210 432 Y HN 0.613 nan 8.280 nan 0.000 0.456 433 N N -0.625 118.212 118.700 0.228 0.000 2.405 433 N HA 0.561 5.298 4.740 -0.005 0.000 0.285 433 N C -1.230 174.374 175.510 0.156 0.000 1.262 433 N CA -0.964 52.175 53.050 0.149 0.000 0.773 433 N CB 1.641 40.188 38.487 0.100 0.000 1.490 433 N HN 0.567 nan 8.380 nan 0.000 0.486 434 S N -0.106 115.664 115.700 0.117 0.000 2.632 434 S HA 0.385 4.852 4.470 -0.005 0.000 0.267 434 S C -1.914 172.758 174.600 0.121 0.000 1.276 434 S CA -0.946 57.323 58.200 0.115 0.000 0.998 434 S CB 1.612 64.856 63.200 0.073 0.000 0.953 434 S HN 0.300 nan 8.310 nan 0.000 0.547 435 P HA -0.140 nan 4.420 nan 0.000 0.215 435 P C 1.675 179.036 177.300 0.102 0.000 1.153 435 P CA 1.218 64.402 63.100 0.140 0.000 0.853 435 P CB 0.000 31.798 31.700 0.164 0.000 0.788 436 Q N -0.130 119.715 119.800 0.074 0.000 2.084 436 Q HA -0.256 4.081 4.340 -0.005 0.000 0.202 436 Q C 2.199 178.228 176.000 0.048 0.000 0.978 436 Q CA 1.670 57.505 55.803 0.053 0.000 0.844 436 Q CB -0.294 28.464 28.738 0.034 0.000 0.898 436 Q HN 0.055 nan 8.270 nan 0.000 0.426 437 E N -0.141 120.090 120.200 0.052 0.000 2.051 437 E HA -0.170 4.177 4.350 -0.005 0.000 0.192 437 E C 1.882 178.511 176.600 0.048 0.000 0.991 437 E CA 1.928 58.355 56.400 0.045 0.000 0.799 437 E CB -0.208 29.521 29.700 0.049 0.000 0.748 437 E HN 0.366 nan 8.360 nan 0.000 0.449 438 V N -1.228 118.726 119.914 0.068 0.000 2.535 438 V HA -0.040 4.077 4.120 -0.005 0.000 0.246 438 V C 2.127 178.263 176.094 0.071 0.000 1.045 438 V CA 1.107 63.447 62.300 0.068 0.000 1.058 438 V CB -0.371 31.503 31.823 0.085 0.000 0.689 438 V HN 0.173 nan 8.190 nan 0.000 0.461 439 I N 1.920 122.543 120.570 0.088 0.000 2.339 439 I HA 0.135 4.301 4.170 -0.005 0.000 0.245 439 I C 2.729 178.886 176.117 0.066 0.000 1.096 439 I CA 1.705 63.066 61.300 0.102 0.000 1.408 439 I CB -1.901 36.184 38.000 0.141 0.000 1.092 439 I HN 0.406 nan 8.210 nan 0.000 0.423 440 G N 1.457 110.285 108.800 0.047 0.000 2.424 440 G HA2 -0.156 3.801 3.960 -0.005 0.000 0.214 440 G HA3 -0.156 3.801 3.960 -0.005 0.000 0.214 440 G C 1.685 176.588 174.900 0.005 0.000 1.202 440 G CA 0.367 45.477 45.100 0.016 0.000 0.793 440 G HN 0.196 nan 8.290 nan 0.000 0.534 441 K N 0.347 120.753 120.400 0.010 0.000 2.137 441 K HA 0.134 4.451 4.320 -0.005 0.000 0.202 441 K C 2.320 178.917 176.600 -0.005 0.000 1.052 441 K CA 0.420 56.708 56.287 0.000 0.000 0.961 441 K CB -0.087 32.415 32.500 0.004 0.000 0.741 441 K HN 0.211 nan 8.250 nan 0.000 0.452 442 R N -0.218 120.282 120.500 0.001 0.000 2.334 442 R HA 0.099 4.436 4.340 -0.005 0.000 0.216 442 R C 0.634 176.913 176.300 -0.035 0.000 0.905 442 R CA 0.528 56.618 56.100 -0.016 0.000 1.064 442 R CB 0.392 30.689 30.300 -0.005 0.000 1.046 442 R HN 0.345 nan 8.270 nan 0.000 0.508 443 G N 1.094 109.886 108.800 -0.012 0.000 2.143 443 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.248 443 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.248 443 G C 0.115 175.015 174.900 0.001 0.000 0.991 443 G CA 0.353 45.445 45.100 -0.013 0.000 0.689 443 G HN 0.309 nan 8.290 nan 0.000 0.522 444 S N -0.305 115.417 115.700 0.036 0.000 2.608 444 S HA 0.422 4.889 4.470 -0.005 0.000 0.261 444 S C 1.052 175.773 174.600 0.201 0.000 1.314 444 S CA 0.058 58.323 58.200 0.109 0.000 0.992 444 S CB 0.886 64.156 63.200 0.116 0.000 0.935 444 S HN 0.283 nan 8.310 nan 0.000 0.564 445 D N -0.080 120.477 120.400 0.262 0.000 2.338 445 D HA 0.272 4.909 4.640 -0.005 0.000 0.224 445 D C 0.158 176.571 176.300 0.188 0.000 0.967 445 D CA 0.840 55.015 54.000 0.292 0.000 0.896 445 D CB 0.339 41.306 40.800 0.278 0.000 1.028 445 D HN 0.302 nan 8.370 nan 0.000 0.493 446 I N 1.666 122.313 120.570 0.128 0.000 2.582 446 I HA 0.271 4.438 4.170 -0.005 0.000 0.292 446 I C -0.420 175.760 176.117 0.104 0.000 1.066 446 I CA -1.066 60.282 61.300 0.079 0.000 1.053 446 I CB 2.844 40.852 38.000 0.013 0.000 1.241 446 I HN -0.166 nan 8.210 nan 0.000 0.421 447 I N 3.998 124.631 120.570 0.105 0.000 2.385 447 I HA 0.573 4.740 4.170 -0.005 0.000 0.294 447 I C -0.814 175.338 176.117 0.059 0.000 0.988 447 I CA -0.402 60.956 61.300 0.097 0.000 1.265 447 I CB 1.311 39.385 38.000 0.123 0.000 1.388 447 I HN 0.388 nan 8.210 nan 0.000 0.480 448 I N 6.538 127.139 120.570 0.052 0.000 2.330 448 I HA 0.423 4.590 4.170 -0.005 0.000 0.289 448 I C -0.687 175.410 176.117 -0.034 0.000 1.001 448 I CA -0.750 60.563 61.300 0.022 0.000 1.193 448 I CB 1.749 39.787 38.000 0.062 0.000 1.345 448 I HN 0.392 nan 8.210 nan 0.000 0.461 449 V N 5.767 125.612 119.914 -0.116 0.000 2.531 449 V HA 0.551 4.668 4.120 -0.005 0.000 0.301 449 V C 0.545 176.524 176.094 -0.191 0.000 1.034 449 V CA -0.339 61.821 62.300 -0.234 0.000 0.865 449 V CB 1.390 32.881 31.823 -0.553 0.000 0.995 449 V HN 0.927 nan 8.190 nan 0.000 0.424 450 G N 3.183 111.904 108.800 -0.132 0.000 2.606 450 G HA2 0.114 4.071 3.960 -0.005 0.000 0.213 450 G HA3 0.114 4.071 3.960 -0.005 0.000 0.213 450 G C 1.059 175.897 174.900 -0.102 0.000 2.020 450 G CA -0.161 44.886 45.100 -0.087 0.000 0.814 450 G HN 0.550 nan 8.290 nan 0.000 0.685 451 R N 0.342 120.808 120.500 -0.057 0.000 2.127 451 R HA -0.057 4.280 4.340 -0.005 0.000 0.238 451 R C 2.621 178.862 176.300 -0.097 0.000 1.134 451 R CA 1.090 57.158 56.100 -0.053 0.000 0.975 451 R CB -0.491 29.808 30.300 -0.002 0.000 0.865 451 R HN 0.406 nan 8.270 nan 0.000 0.447 452 G N 0.613 109.301 108.800 -0.186 0.000 2.462 452 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.220 452 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.220 452 G C 1.334 176.217 174.900 -0.028 0.000 1.121 452 G CA 0.733 45.751 45.100 -0.137 0.000 0.758 452 G HN 0.220 nan 8.290 nan 0.000 0.559 453 I N 0.145 120.638 120.570 -0.128 0.000 2.685 453 I HA 0.083 4.250 4.170 -0.005 0.000 0.251 453 I C 2.334 178.430 176.117 -0.035 0.000 1.102 453 I CA 0.045 61.317 61.300 -0.047 0.000 1.442 453 I CB -0.017 37.924 38.000 -0.098 0.000 1.194 453 I HN -0.024 nan 8.210 nan 0.000 0.448 454 I N 0.567 121.104 120.570 -0.055 0.000 2.361 454 I HA -0.186 3.981 4.170 -0.005 0.000 0.251 454 I C 2.242 178.346 176.117 -0.022 0.000 1.133 454 I CA 1.505 62.782 61.300 -0.038 0.000 1.413 454 I CB -1.039 36.937 38.000 -0.039 0.000 1.073 454 I HN 0.149 nan 8.210 nan 0.000 0.424 455 S N 0.569 116.258 115.700 -0.019 0.000 2.527 455 S HA 0.237 4.704 4.470 -0.005 0.000 0.222 455 S C 1.158 175.756 174.600 -0.004 0.000 0.985 455 S CA 0.003 58.198 58.200 -0.009 0.000 0.921 455 S CB -0.100 63.095 63.200 -0.008 0.000 0.772 455 S HN 0.429 nan 8.310 nan 0.000 0.529 456 A N 1.173 123.993 122.820 0.001 0.000 2.425 456 A HA 0.680 4.997 4.320 -0.005 0.000 0.242 456 A C 1.532 179.118 177.584 0.002 0.000 1.077 456 A CA 0.241 52.283 52.037 0.008 0.000 0.781 456 A CB -0.018 18.996 19.000 0.024 0.000 1.020 456 A HN 0.322 nan 8.150 nan 0.000 0.494 457 A N 0.694 123.515 122.820 0.002 0.000 1.858 457 A HA -0.020 4.297 4.320 -0.005 0.000 0.216 457 A C 1.050 178.633 177.584 -0.002 0.000 1.190 457 A CA 1.852 53.889 52.037 -0.001 0.000 0.617 457 A CB -0.329 18.671 19.000 -0.001 0.000 0.827 457 A HN 0.788 nan 8.150 nan 0.000 0.443 458 D N -1.238 119.162 120.400 -0.000 0.000 2.467 458 D HA 0.411 5.048 4.640 -0.005 0.000 0.220 458 D C 0.836 177.137 176.300 0.002 0.000 1.103 458 D CA -0.346 53.653 54.000 -0.002 0.000 0.886 458 D CB 0.713 41.511 40.800 -0.002 0.000 1.025 458 D HN 0.052 nan 8.370 nan 0.000 0.514 459 R N 2.089 122.586 120.500 -0.004 0.000 2.148 459 R HA 0.004 4.341 4.340 -0.005 0.000 0.223 459 R C 1.733 178.029 176.300 -0.006 0.000 1.088 459 R CA 0.394 56.491 56.100 -0.005 0.000 0.985 459 R CB -0.180 30.108 30.300 -0.020 0.000 0.880 459 R HN 0.387 nan 8.270 nan 0.000 0.451 460 L N 1.016 122.231 121.223 -0.013 0.000 2.005 460 L HA -0.098 4.239 4.340 -0.005 0.000 0.207 460 L C 2.056 178.923 176.870 -0.004 0.000 1.072 460 L CA 1.933 56.762 54.840 -0.019 0.000 0.744 460 L CB -0.685 41.359 42.059 -0.026 0.000 0.895 460 L HN 0.246 nan 8.230 nan 0.000 0.433 461 E N -0.444 119.755 120.200 -0.001 0.000 2.070 461 E HA -0.278 4.069 4.350 -0.005 0.000 0.197 461 E C 2.040 178.651 176.600 0.018 0.000 1.004 461 E CA 1.435 57.836 56.400 0.002 0.000 0.805 461 E CB -0.219 29.480 29.700 -0.002 0.000 0.744 461 E HN 0.609 nan 8.360 nan 0.000 0.451 462 A N 1.202 124.046 122.820 0.039 0.000 1.877 462 A HA -0.118 4.199 4.320 -0.005 0.000 0.216 462 A C 2.444 180.137 177.584 0.183 0.000 1.186 462 A CA 1.994 54.092 52.037 0.102 0.000 0.620 462 A CB -0.916 18.160 19.000 0.125 0.000 0.822 462 A HN 0.449 nan 8.150 nan 0.000 0.443 463 A N -0.579 122.309 122.820 0.113 0.000 1.902 463 A HA -0.166 4.150 4.320 -0.005 0.000 0.217 463 A C 1.958 179.600 177.584 0.097 0.000 1.181 463 A CA 1.727 53.827 52.037 0.105 0.000 0.623 463 A CB -0.448 18.558 19.000 0.011 0.000 0.818 463 A HN 0.473 nan 8.150 nan 0.000 0.443 464 E N -0.598 119.630 120.200 0.046 0.000 2.110 464 E HA -0.168 4.178 4.350 -0.005 0.000 0.193 464 E C 2.089 178.705 176.600 0.026 0.000 0.988 464 E CA 1.054 57.470 56.400 0.026 0.000 0.804 464 E CB -0.371 29.331 29.700 0.003 0.000 0.745 464 E HN 0.516 nan 8.360 nan 0.000 0.458 465 M N -0.346 119.253 119.600 -0.002 0.000 2.080 465 M HA -0.178 4.299 4.480 -0.005 0.000 0.260 465 M C 2.217 178.448 176.300 -0.115 0.000 1.068 465 M CA 1.454 56.699 55.300 -0.092 0.000 1.109 465 M CB -1.222 31.260 32.600 -0.196 0.000 1.342 465 M HN 0.145 nan 8.290 nan 0.000 0.405 466 Y N -0.206 120.104 120.300 0.017 0.000 2.200 466 Y HA -0.148 4.399 4.550 -0.005 0.000 0.290 466 Y C 2.725 178.662 175.900 0.062 0.000 1.137 466 Y CA 1.661 59.780 58.100 0.031 0.000 1.163 466 Y CB -0.612 37.855 38.460 0.012 0.000 0.988 466 Y HN 0.232 nan 8.280 nan 0.000 0.518 467 R N 0.921 121.533 120.500 0.187 0.000 2.080 467 R HA -0.203 4.133 4.340 -0.005 0.000 0.236 467 R C 2.000 178.415 176.300 0.191 0.000 1.137 467 R CA 2.001 58.196 56.100 0.157 0.000 0.943 467 R CB -0.156 30.189 30.300 0.076 0.000 0.846 467 R HN 0.260 nan 8.270 nan 0.000 0.431 468 K N -0.103 120.376 120.400 0.133 0.000 2.057 468 K HA -0.102 4.214 4.320 -0.005 0.000 0.207 468 K C 2.138 178.843 176.600 0.175 0.000 1.049 468 K CA 1.390 57.769 56.287 0.154 0.000 0.931 468 K CB -0.165 32.384 32.500 0.082 0.000 0.714 468 K HN 0.251 nan 8.250 nan 0.000 0.440 469 A N 1.626 124.513 122.820 0.112 0.000 1.858 469 A HA -0.145 4.172 4.320 -0.005 0.000 0.216 469 A C 2.411 180.091 177.584 0.160 0.000 1.190 469 A CA 1.995 54.088 52.037 0.094 0.000 0.617 469 A CB -0.852 18.163 19.000 0.025 0.000 0.827 469 A HN 0.335 nan 8.150 nan 0.000 0.443 470 A N -1.814 121.135 122.820 0.215 0.000 1.930 470 A HA -0.152 4.165 4.320 -0.005 0.000 0.217 470 A C 2.121 179.896 177.584 0.319 0.000 1.175 470 A CA 1.273 53.458 52.037 0.246 0.000 0.627 470 A CB -0.795 18.358 19.000 0.255 0.000 0.815 470 A HN 0.844 nan 8.150 nan 0.000 0.443 471 W N 0.743 122.150 121.300 0.178 0.000 2.379 471 W HA -0.148 4.509 4.660 -0.006 0.000 0.307 471 W C 1.923 178.586 176.519 0.240 0.000 1.200 471 W CA 1.998 59.492 57.345 0.248 0.000 1.297 471 W CB -0.059 29.515 29.460 0.191 0.000 1.140 471 W HN 0.492 nan 8.180 nan 0.000 0.507 472 E N 0.957 121.289 120.200 0.220 0.000 2.110 472 E HA -0.145 4.202 4.350 -0.005 0.000 0.193 472 E C 2.126 178.717 176.600 -0.015 0.000 0.988 472 E CA 2.111 58.550 56.400 0.065 0.000 0.804 472 E CB -0.652 29.106 29.700 0.097 0.000 0.745 472 E HN 0.125 nan 8.360 nan 0.000 0.458 473 A N -0.186 122.659 122.820 0.042 0.000 1.933 473 A HA -0.178 4.139 4.320 -0.005 0.000 0.218 473 A C 2.222 179.793 177.584 -0.022 0.000 1.175 473 A CA 1.589 53.639 52.037 0.021 0.000 0.628 473 A CB -1.045 17.996 19.000 0.068 0.000 0.814 473 A HN 0.567 nan 8.150 nan 0.000 0.444 474 Y N 0.565 120.767 120.300 -0.163 0.000 2.145 474 Y HA -0.146 4.401 4.550 -0.005 0.000 0.286 474 Y C 1.858 177.524 175.900 -0.389 0.000 1.145 474 Y CA 1.786 59.710 58.100 -0.293 0.000 1.148 474 Y CB -0.448 37.782 38.460 -0.384 0.000 0.981 474 Y HN 0.187 nan 8.280 nan 0.000 0.507 475 L N 0.268 121.031 121.223 -0.766 0.000 2.083 475 L HA -0.227 4.109 4.340 -0.005 0.000 0.209 475 L C 2.867 179.465 176.870 -0.453 0.000 1.083 475 L CA 1.715 56.102 54.840 -0.755 0.000 0.752 475 L CB -0.968 40.822 42.059 -0.449 0.000 0.899 475 L HN 0.469 nan 8.230 nan 0.000 0.433 476 S N 0.021 115.550 115.700 -0.285 0.000 2.368 476 S HA -0.278 4.188 4.470 -0.005 0.000 0.225 476 S C 2.145 176.634 174.600 -0.184 0.000 1.030 476 S CA 1.273 59.367 58.200 -0.177 0.000 0.999 476 S CB -0.411 62.725 63.200 -0.106 0.000 0.844 476 S HN 0.412 nan 8.310 nan 0.000 0.459 477 R N 0.395 120.766 120.500 -0.216 0.000 2.153 477 R HA 0.214 4.551 4.340 -0.005 0.000 0.218 477 R C 2.312 178.481 176.300 -0.218 0.000 1.072 477 R CA 0.780 56.776 56.100 -0.173 0.000 0.990 477 R CB -0.289 29.935 30.300 -0.126 0.000 0.889 477 R HN 0.474 nan 8.270 nan 0.000 0.452 478 L N -0.020 120.990 121.223 -0.354 0.000 2.156 478 L HA 0.053 4.390 4.340 -0.005 0.000 0.208 478 L C 1.025 177.760 176.870 -0.225 0.000 1.095 478 L CA 0.936 55.572 54.840 -0.340 0.000 0.770 478 L CB -0.266 41.474 42.059 -0.532 0.000 0.914 478 L HN 0.567 nan 8.230 nan 0.000 0.439 479 G N 0.000 108.675 108.800 -0.208 0.000 5.446 479 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 479 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 479 G CA 0.000 45.017 45.100 -0.139 0.000 0.502 479 G HN 0.000 nan 8.290 nan 0.000 0.925