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 2w4n_1_H DATA FIRST_RESID 181 DATA SEQUENCE TLLTFFATDA RLDPAEQDRL FRRVMDRTFN AVSIDTDTST SDTAVLFANG DATA SEQUENCE LAGEVDAGEF EEALHTAALA LVKDIASDGE GAAKLIEVQV TGARDDAQAK DATA SEQUENCE RVGKTVVNSP LVKTAVHGCD PNWGRVAMAI GKCSDDTDID QERVTIRFGE DATA SEQUENCE VEVYPPXXXX XXXDDALRAA VAEHLRGDEV VIGIDLAIAD GAFTVYGCDL DATA SEQUENCE TEGYVRLNSE 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 181 T HA 0.000 nan 4.350 nan 0.000 0.228 181 T C 0.000 174.709 174.700 0.015 0.000 1.109 181 T CA 0.000 62.114 62.100 0.022 0.000 1.349 181 T CB 0.000 68.881 68.868 0.021 0.000 0.612 182 L N 5.086 126.309 121.223 0.000 0.000 2.361 182 L HA 0.548 4.875 4.340 -0.021 0.000 0.278 182 L C -0.974 175.821 176.870 -0.125 0.000 1.113 182 L CA -0.115 54.699 54.840 -0.044 0.000 0.849 182 L CB 0.151 42.181 42.059 -0.049 0.000 1.155 182 L HN 0.628 nan 8.230 nan 0.000 0.452 183 L N 4.839 125.968 121.223 -0.157 0.000 2.356 183 L HA 0.481 4.809 4.340 -0.021 0.000 0.277 183 L C -0.193 176.350 176.870 -0.545 0.000 0.996 183 L CA -0.313 54.340 54.840 -0.312 0.000 0.822 183 L CB 2.023 44.083 42.059 0.002 0.000 1.256 183 L HN 0.503 nan 8.230 nan 0.000 0.413 184 T N 2.596 116.519 114.554 -1.051 0.000 2.952 184 T HA 0.738 5.075 4.350 -0.021 0.000 0.305 184 T C -1.494 172.421 174.700 -1.310 0.000 1.064 184 T CA -0.246 61.242 62.100 -1.020 0.000 1.008 184 T CB 0.784 69.033 68.868 -1.031 0.000 1.078 184 T HN 0.244 nan 8.240 nan 0.000 0.459 185 F N 4.050 123.743 119.950 -0.429 0.000 2.561 185 F HA 0.695 5.210 4.527 -0.020 0.000 0.313 185 F C -0.861 174.675 175.800 -0.441 0.000 1.126 185 F CA -1.072 56.781 58.000 -0.244 0.000 0.918 185 F CB 1.563 40.556 39.000 -0.012 0.000 1.199 185 F HN 0.453 nan 8.300 nan 0.000 0.444 186 F N 1.817 121.922 119.950 0.258 0.000 2.508 186 F HA 0.809 5.323 4.527 -0.021 0.000 0.325 186 F C -0.047 175.935 175.800 0.304 0.000 1.090 186 F CA -1.103 57.037 58.000 0.234 0.000 0.945 186 F CB 2.084 41.195 39.000 0.186 0.000 1.156 186 F HN 0.528 nan 8.300 nan 0.000 0.463 187 A N 1.774 124.855 122.820 0.436 0.000 2.411 187 A HA 0.652 4.959 4.320 -0.021 0.000 0.285 187 A C -0.747 177.011 177.584 0.289 0.000 1.129 187 A CA -0.555 51.697 52.037 0.358 0.000 0.736 187 A CB 1.340 20.483 19.000 0.238 0.000 1.186 187 A HN 0.672 nan 8.150 nan 0.000 0.445 188 T N 0.395 115.105 114.554 0.261 0.000 2.908 188 T HA 0.484 4.821 4.350 -0.021 0.000 0.290 188 T C 0.270 175.038 174.700 0.113 0.000 1.034 188 T CA -0.022 62.199 62.100 0.202 0.000 1.010 188 T CB 1.147 70.184 68.868 0.282 0.000 1.068 188 T HN 0.644 nan 8.240 nan 0.000 0.481 189 D N 1.768 122.220 120.400 0.086 0.000 2.340 189 D HA 0.242 4.869 4.640 -0.021 0.000 0.220 189 D C 0.913 177.219 176.300 0.010 0.000 1.039 189 D CA -0.170 53.856 54.000 0.044 0.000 0.866 189 D CB -0.418 40.408 40.800 0.043 0.000 0.913 189 D HN 0.603 nan 8.370 nan 0.000 0.523 190 A N 0.937 123.752 122.820 -0.009 0.000 2.540 190 A HA 0.106 4.413 4.320 -0.021 0.000 0.239 190 A C 0.488 177.996 177.584 -0.127 0.000 1.061 190 A CA -0.277 51.713 52.037 -0.079 0.000 0.758 190 A CB -0.067 18.830 19.000 -0.172 0.000 0.991 190 A HN 0.273 nan 8.150 nan 0.000 0.502 191 R N 2.486 122.929 120.500 -0.094 0.000 2.254 191 R HA 0.593 4.920 4.340 -0.021 0.000 0.318 191 R C -1.264 174.960 176.300 -0.127 0.000 1.031 191 R CA -0.203 55.842 56.100 -0.093 0.000 0.905 191 R CB 0.198 30.468 30.300 -0.050 0.000 1.050 191 R HN 0.713 nan 8.270 nan 0.000 0.456 192 L N 2.579 123.712 121.223 -0.150 0.000 2.371 192 L HA 0.307 4.634 4.340 -0.021 0.000 0.262 192 L C -0.686 176.131 176.870 -0.088 0.000 1.006 192 L CA -1.260 53.489 54.840 -0.150 0.000 0.818 192 L CB 2.106 44.005 42.059 -0.266 0.000 1.354 192 L HN 0.646 nan 8.230 nan 0.000 0.415 193 D N 2.802 123.169 120.400 -0.056 0.000 2.434 193 D HA 0.060 4.687 4.640 -0.021 0.000 0.252 193 D C -1.559 174.721 176.300 -0.034 0.000 1.185 193 D CA -0.981 52.999 54.000 -0.033 0.000 0.886 193 D CB 1.182 41.974 40.800 -0.014 0.000 1.148 193 D HN 0.164 nan 8.370 nan 0.000 0.483 194 P HA -0.297 nan 4.420 nan 0.000 0.219 194 P C 0.808 178.101 177.300 -0.012 0.000 1.158 194 P CA 2.191 65.275 63.100 -0.027 0.000 0.895 194 P CB 0.041 31.730 31.700 -0.018 0.000 0.792 195 A N -0.342 122.478 122.820 -0.001 0.000 1.872 195 A HA -0.182 4.125 4.320 -0.021 0.000 0.214 195 A C 2.172 179.770 177.584 0.024 0.000 1.187 195 A CA 1.597 53.641 52.037 0.012 0.000 0.614 195 A CB -1.179 17.829 19.000 0.013 0.000 0.826 195 A HN 0.198 nan 8.150 nan 0.000 0.442 196 E N -0.283 119.930 120.200 0.020 0.000 2.130 196 E HA -0.299 4.038 4.350 -0.021 0.000 0.196 196 E C 2.162 178.796 176.600 0.055 0.000 0.998 196 E CA 1.429 57.852 56.400 0.038 0.000 0.806 196 E CB -0.264 29.457 29.700 0.034 0.000 0.738 196 E HN 0.813 nan 8.360 nan 0.000 0.459 197 Q N 0.862 120.677 119.800 0.024 0.000 2.112 197 Q HA -0.248 4.079 4.340 -0.021 0.000 0.206 197 Q C 1.311 177.363 176.000 0.088 0.000 0.987 197 Q CA 1.877 57.697 55.803 0.029 0.000 0.858 197 Q CB 0.091 28.796 28.738 -0.054 0.000 0.905 197 Q HN 0.220 nan 8.270 nan 0.000 0.420 198 D N -0.275 120.166 120.400 0.068 0.000 2.103 198 D HA -0.087 4.540 4.640 -0.021 0.000 0.199 198 D C 2.035 178.414 176.300 0.131 0.000 0.978 198 D CA 0.880 54.944 54.000 0.107 0.000 0.829 198 D CB -0.117 40.720 40.800 0.061 0.000 0.981 198 D HN 0.282 nan 8.370 nan 0.000 0.464 199 R N 0.668 121.223 120.500 0.092 0.000 2.080 199 R HA -0.099 4.228 4.340 -0.021 0.000 0.236 199 R C 2.553 178.911 176.300 0.097 0.000 1.137 199 R CA 0.853 57.002 56.100 0.081 0.000 0.943 199 R CB -0.667 29.669 30.300 0.060 0.000 0.846 199 R HN 0.222 nan 8.270 nan 0.000 0.431 200 L N 0.221 121.517 121.223 0.121 0.000 2.131 200 L HA -0.147 4.180 4.340 -0.021 0.000 0.210 200 L C 2.194 179.149 176.870 0.142 0.000 1.092 200 L CA 1.364 56.283 54.840 0.131 0.000 0.759 200 L CB -0.260 41.907 42.059 0.181 0.000 0.903 200 L HN 0.095 nan 8.230 nan 0.000 0.435 201 F N 1.031 120.993 119.950 0.019 0.000 2.163 201 F HA -0.082 4.433 4.527 -0.020 0.000 0.297 201 F C 2.573 178.363 175.800 -0.017 0.000 1.094 201 F CA 1.340 59.328 58.000 -0.020 0.000 1.290 201 F CB -0.269 38.719 39.000 -0.019 0.000 1.017 201 F HN -0.048 nan 8.300 nan 0.000 0.483 202 R N 0.072 120.537 120.500 -0.058 0.000 2.066 202 R HA -0.098 4.229 4.340 -0.021 0.000 0.232 202 R C 2.335 178.575 176.300 -0.100 0.000 1.131 202 R CA 1.625 57.648 56.100 -0.129 0.000 0.955 202 R CB -0.393 29.912 30.300 0.008 0.000 0.851 202 R HN 0.263 nan 8.270 nan 0.000 0.432 203 R N 0.081 120.563 120.500 -0.030 0.000 2.120 203 R HA -0.083 4.244 4.340 -0.021 0.000 0.234 203 R C 2.137 178.425 176.300 -0.020 0.000 1.123 203 R CA 1.198 57.301 56.100 0.005 0.000 0.975 203 R CB -0.119 30.203 30.300 0.037 0.000 0.866 203 R HN 0.091 nan 8.270 nan 0.000 0.446 204 V N 0.136 119.996 119.914 -0.091 0.000 2.599 204 V HA -0.124 3.983 4.120 -0.021 0.000 0.245 204 V C 2.177 178.126 176.094 -0.242 0.000 1.046 204 V CA 0.958 63.146 62.300 -0.186 0.000 1.065 204 V CB -0.214 31.465 31.823 -0.239 0.000 0.703 204 V HN 0.195 nan 8.190 nan 0.000 0.464 205 M N 0.296 119.738 119.600 -0.264 0.000 2.080 205 M HA -0.175 4.292 4.480 -0.021 0.000 0.260 205 M C 1.953 178.226 176.300 -0.044 0.000 1.068 205 M CA 1.729 56.925 55.300 -0.172 0.000 1.109 205 M CB -1.367 31.010 32.600 -0.372 0.000 1.342 205 M HN 0.308 nan 8.290 nan 0.000 0.405 206 D N -0.319 120.065 120.400 -0.028 0.000 2.158 206 D HA -0.146 4.481 4.640 -0.021 0.000 0.197 206 D C 2.022 178.407 176.300 0.142 0.000 0.995 206 D CA 1.039 55.090 54.000 0.085 0.000 0.846 206 D CB -0.175 40.695 40.800 0.116 0.000 0.941 206 D HN 0.291 nan 8.370 nan 0.000 0.456 207 R N -0.266 120.244 120.500 0.017 0.000 2.297 207 R HA 0.082 4.409 4.340 -0.021 0.000 0.197 207 R C 1.504 177.720 176.300 -0.139 0.000 0.943 207 R CA 0.792 56.841 56.100 -0.084 0.000 1.038 207 R CB 0.393 30.687 30.300 -0.009 0.000 0.957 207 R HN 0.397 nan 8.270 nan 0.000 0.484 208 T N -3.473 110.975 114.554 -0.177 0.000 3.429 208 T HA 0.118 4.455 4.350 -0.021 0.000 0.212 208 T C 1.539 176.078 174.700 -0.269 0.000 0.980 208 T CA -0.219 61.677 62.100 -0.341 0.000 1.201 208 T CB -0.544 67.964 68.868 -0.600 0.000 1.289 208 T HN -0.081 nan 8.240 nan 0.000 0.346 209 F N 2.818 122.725 119.950 -0.071 0.000 2.163 209 F HA 0.291 4.807 4.527 -0.017 0.000 0.297 209 F C 2.048 177.850 175.800 0.004 0.000 1.094 209 F CA 0.737 58.717 58.000 -0.033 0.000 1.290 209 F CB -0.575 38.397 39.000 -0.048 0.000 1.017 209 F HN 0.189 nan 8.300 nan 0.000 0.483 210 N N 0.228 119.043 118.700 0.192 0.000 2.551 210 N HA 0.044 4.771 4.740 -0.021 0.000 0.199 210 N C 0.803 176.411 175.510 0.163 0.000 1.277 210 N CA 0.686 53.821 53.050 0.143 0.000 0.870 210 N CB -0.108 38.443 38.487 0.107 0.000 1.028 210 N HN 0.197 nan 8.380 nan 0.000 0.452 211 A N -0.607 122.309 122.820 0.161 0.000 2.606 211 A HA 0.333 4.640 4.320 -0.021 0.000 0.290 211 A C -0.050 177.663 177.584 0.215 0.000 1.174 211 A CA -0.281 51.890 52.037 0.223 0.000 0.958 211 A CB 0.703 19.829 19.000 0.211 0.000 1.194 211 A HN 0.037 nan 8.150 nan 0.000 0.526 212 V N -0.373 119.639 119.914 0.162 0.000 2.888 212 V HA 0.799 4.906 4.120 -0.021 0.000 0.309 212 V C -1.264 174.904 176.094 0.123 0.000 1.114 212 V CA -0.042 62.354 62.300 0.160 0.000 0.940 212 V CB 2.222 34.106 31.823 0.101 0.000 1.021 212 V HN 0.387 nan 8.190 nan 0.000 0.426 213 S N 6.140 121.904 115.700 0.108 0.000 2.689 213 S HA 0.487 4.944 4.470 -0.021 0.000 0.274 213 S C 0.204 174.843 174.600 0.065 0.000 1.176 213 S CA -0.671 57.577 58.200 0.080 0.000 1.014 213 S CB 1.197 64.433 63.200 0.059 0.000 1.071 213 S HN 0.580 nan 8.310 nan 0.000 0.478 214 I N 3.158 123.770 120.570 0.069 0.000 2.270 214 I HA 0.112 4.269 4.170 -0.021 0.000 0.239 214 I C 1.229 177.346 176.117 -0.000 0.000 1.080 214 I CA 1.130 62.462 61.300 0.054 0.000 1.383 214 I CB -0.635 37.431 38.000 0.109 0.000 1.097 214 I HN 0.790 nan 8.210 nan 0.000 0.420 215 D N -1.114 119.307 120.400 0.034 0.000 2.563 215 D HA 0.026 4.653 4.640 -0.021 0.000 0.237 215 D C 0.981 177.293 176.300 0.020 0.000 1.282 215 D CA 0.898 54.895 54.000 -0.006 0.000 0.816 215 D CB -0.222 40.631 40.800 0.088 0.000 1.066 215 D HN 0.325 nan 8.370 nan 0.000 0.501 216 T N -1.561 113.010 114.554 0.027 0.000 8.285 216 T HA -0.268 4.069 4.350 -0.021 0.000 0.317 216 T C -0.337 174.385 174.700 0.037 0.000 2.029 216 T CA 1.434 63.551 62.100 0.027 0.000 3.092 216 T CB -2.128 66.747 68.868 0.012 0.000 2.254 216 T HN 0.186 nan 8.240 nan 0.000 1.172 217 D N 3.008 123.439 120.400 0.051 0.000 2.713 217 D HA 0.298 4.925 4.640 -0.021 0.000 0.229 217 D C 0.376 176.705 176.300 0.048 0.000 1.136 217 D CA 0.430 54.460 54.000 0.051 0.000 1.010 217 D CB 0.405 41.245 40.800 0.067 0.000 1.084 217 D HN 0.665 nan 8.370 nan 0.000 0.495 218 T N 0.412 114.990 114.554 0.040 0.000 2.718 218 T HA -0.020 4.317 4.350 -0.021 0.000 0.265 218 T C 0.956 175.674 174.700 0.031 0.000 1.014 218 T CA 0.127 62.248 62.100 0.036 0.000 1.172 218 T CB 0.159 69.045 68.868 0.030 0.000 1.007 218 T HN 0.261 nan 8.240 nan 0.000 0.500 219 S N 2.318 118.036 115.700 0.030 0.000 2.632 219 S HA 0.289 4.746 4.470 -0.021 0.000 0.267 219 S C 1.561 176.174 174.600 0.021 0.000 1.276 219 S CA -0.252 57.963 58.200 0.026 0.000 0.998 219 S CB 1.082 64.297 63.200 0.026 0.000 0.953 219 S HN 0.851 nan 8.310 nan 0.000 0.547 220 T N -0.717 113.848 114.554 0.020 0.000 3.160 220 T HA 0.150 4.487 4.350 -0.021 0.000 0.257 220 T C 0.805 175.516 174.700 0.019 0.000 1.147 220 T CA 0.603 62.714 62.100 0.018 0.000 1.064 220 T CB -0.608 68.270 68.868 0.017 0.000 0.949 220 T HN 0.594 nan 8.240 nan 0.000 0.526 221 S N -0.440 115.271 115.700 0.018 0.000 2.733 221 S HA 0.197 4.654 4.470 -0.021 0.000 0.270 221 S C -0.454 174.152 174.600 0.011 0.000 1.062 221 S CA -0.665 57.547 58.200 0.020 0.000 1.256 221 S CB 0.249 63.464 63.200 0.026 0.000 1.187 221 S HN 0.381 nan 8.310 nan 0.000 0.666 222 D N 3.553 123.953 120.400 -0.001 0.000 2.531 222 D HA 0.230 4.857 4.640 -0.021 0.000 0.239 222 D C -0.329 175.942 176.300 -0.049 0.000 1.144 222 D CA 1.246 55.226 54.000 -0.032 0.000 0.869 222 D CB 0.495 41.279 40.800 -0.026 0.000 1.160 222 D HN 0.073 nan 8.370 nan 0.000 0.484 223 T N 1.186 115.675 114.554 -0.109 0.000 3.011 223 T HA 0.607 4.944 4.350 -0.021 0.000 0.303 223 T C -0.707 173.809 174.700 -0.307 0.000 0.997 223 T CA -0.685 61.343 62.100 -0.119 0.000 1.007 223 T CB 1.493 70.354 68.868 -0.011 0.000 1.017 223 T HN 0.342 nan 8.240 nan 0.000 0.443 224 A N 3.385 126.081 122.820 -0.207 0.000 2.291 224 A HA 0.842 5.149 4.320 -0.021 0.000 0.311 224 A C -0.583 177.042 177.584 0.068 0.000 1.224 224 A CA -0.555 51.359 52.037 -0.206 0.000 0.821 224 A CB 0.698 19.593 19.000 -0.174 0.000 1.172 224 A HN 0.665 nan 8.150 nan 0.000 0.494 225 V N 2.463 122.350 119.914 -0.046 0.000 2.914 225 V HA 0.680 4.787 4.120 -0.021 0.000 0.314 225 V C -0.894 175.092 176.094 -0.179 0.000 1.084 225 V CA -0.701 61.500 62.300 -0.165 0.000 0.963 225 V CB 1.826 33.527 31.823 -0.203 0.000 1.025 225 V HN 0.889 nan 8.190 nan 0.000 0.432 226 L N 3.451 124.291 121.223 -0.638 0.000 2.409 226 L HA 0.775 5.102 4.340 -0.021 0.000 0.272 226 L C -1.603 174.924 176.870 -0.572 0.000 0.980 226 L CA -0.026 54.576 54.840 -0.397 0.000 0.826 226 L CB 1.456 43.199 42.059 -0.526 0.000 1.268 226 L HN 0.468 nan 8.230 nan 0.000 0.407 227 F N 4.281 124.264 119.950 0.055 0.000 2.482 227 F HA 0.823 5.337 4.527 -0.021 0.000 0.331 227 F C 0.311 176.119 175.800 0.013 0.000 1.115 227 F CA -0.548 57.460 58.000 0.013 0.000 0.955 227 F CB 2.124 41.141 39.000 0.029 0.000 1.136 227 F HN 0.644 nan 8.300 nan 0.000 0.452 228 A N 2.869 125.755 122.820 0.109 0.000 2.340 228 A HA 0.619 4.926 4.320 -0.021 0.000 0.297 228 A C -1.225 176.375 177.584 0.027 0.000 1.195 228 A CA -0.898 51.154 52.037 0.026 0.000 0.769 228 A CB 0.375 19.304 19.000 -0.118 0.000 1.163 228 A HN 0.757 nan 8.150 nan 0.000 0.472 229 N N 1.709 120.429 118.700 0.034 0.000 2.501 229 N HA 0.428 5.155 4.740 -0.021 0.000 0.245 229 N C 0.411 175.921 175.510 -0.001 0.000 0.974 229 N CA -0.172 52.886 53.050 0.014 0.000 0.941 229 N CB 1.519 40.014 38.487 0.014 0.000 1.122 229 N HN 0.463 nan 8.380 nan 0.000 0.507 230 G N 1.799 110.588 108.800 -0.018 0.000 3.084 230 G HA2 0.037 3.984 3.960 -0.021 0.000 0.254 230 G HA3 0.037 3.984 3.960 -0.021 0.000 0.254 230 G C 0.673 175.566 174.900 -0.011 0.000 0.834 230 G CA -0.322 44.763 45.100 -0.025 0.000 1.999 230 G HN 0.685 nan 8.290 nan 0.000 0.611 231 L N 0.110 121.332 121.223 -0.002 0.000 2.275 231 L HA -0.037 4.290 4.340 -0.021 0.000 0.215 231 L C 2.808 179.682 176.870 0.007 0.000 1.119 231 L CA 1.063 55.904 54.840 0.003 0.000 0.790 231 L CB 0.045 42.108 42.059 0.006 0.000 0.919 231 L HN 0.434 nan 8.230 nan 0.000 0.443 232 A N -0.413 122.413 122.820 0.009 0.000 2.275 232 A HA 0.454 4.761 4.320 -0.021 0.000 0.212 232 A C 1.256 178.846 177.584 0.009 0.000 1.201 232 A CA 0.567 52.613 52.037 0.015 0.000 0.843 232 A CB -0.317 18.699 19.000 0.028 0.000 0.873 232 A HN 0.427 nan 8.150 nan 0.000 0.492 233 G N -1.829 106.971 108.800 -0.001 0.000 2.725 233 G HA2 0.334 4.281 3.960 -0.021 0.000 0.220 233 G HA3 0.334 4.281 3.960 -0.021 0.000 0.220 233 G C -0.123 174.771 174.900 -0.010 0.000 1.357 233 G CA 0.064 45.161 45.100 -0.004 0.000 0.866 233 G HN 1.394 nan 8.290 nan 0.000 0.548 234 E N -1.360 118.835 120.200 -0.008 0.000 2.373 234 E HA 0.574 4.912 4.350 -0.021 0.000 0.267 234 E C 0.231 176.831 176.600 0.001 0.000 1.032 234 E CA 0.259 56.651 56.400 -0.013 0.000 0.889 234 E CB 1.561 31.256 29.700 -0.007 0.000 0.984 234 E HN 1.806 nan 8.360 nan 0.000 0.425 235 V N 3.163 123.075 119.914 -0.003 0.000 2.680 235 V HA 0.248 4.356 4.120 -0.021 0.000 0.309 235 V C 0.071 176.193 176.094 0.048 0.000 1.052 235 V CA -0.950 61.373 62.300 0.038 0.000 0.908 235 V CB 2.009 33.869 31.823 0.062 0.000 1.001 235 V HN 1.023 nan 8.190 nan 0.000 0.431 236 D N 3.223 123.664 120.400 0.067 0.000 2.455 236 D HA 0.110 4.737 4.640 -0.021 0.000 0.241 236 D C 1.064 177.432 176.300 0.112 0.000 1.138 236 D CA 0.483 54.523 54.000 0.067 0.000 0.877 236 D CB 2.045 42.878 40.800 0.055 0.000 1.187 236 D HN 0.630 nan 8.370 nan 0.000 0.451 237 A N 3.835 126.711 122.820 0.094 0.000 1.902 237 A HA -0.081 4.226 4.320 -0.021 0.000 0.217 237 A C 2.036 179.718 177.584 0.163 0.000 1.181 237 A CA 1.834 53.953 52.037 0.137 0.000 0.623 237 A CB -0.797 18.253 19.000 0.084 0.000 0.818 237 A HN 0.721 nan 8.150 nan 0.000 0.443 238 G N -0.626 108.233 108.800 0.099 0.000 2.448 238 G HA2 -0.089 3.858 3.960 -0.021 0.000 0.218 238 G HA3 -0.089 3.858 3.960 -0.021 0.000 0.218 238 G C 1.359 176.293 174.900 0.057 0.000 1.135 238 G CA 0.839 45.980 45.100 0.068 0.000 0.784 238 G HN 0.671 nan 8.290 nan 0.000 0.543 239 E N -0.386 119.859 120.200 0.075 0.000 2.107 239 E HA -0.038 4.299 4.350 -0.021 0.000 0.191 239 E C 1.969 178.599 176.600 0.051 0.000 0.982 239 E CA 0.471 56.903 56.400 0.053 0.000 0.809 239 E CB -0.175 29.561 29.700 0.060 0.000 0.756 239 E HN 0.448 nan 8.360 nan 0.000 0.459 240 F N 2.354 122.314 119.950 0.017 0.000 2.146 240 F HA -0.147 4.369 4.527 -0.019 0.000 0.298 240 F C 2.278 178.089 175.800 0.017 0.000 1.096 240 F CA 1.722 59.734 58.000 0.019 0.000 1.275 240 F CB -0.077 38.934 39.000 0.018 0.000 1.008 240 F HN -0.096 nan 8.300 nan 0.000 0.480 241 E N 0.481 120.636 120.200 -0.076 0.000 2.114 241 E HA -0.296 4.041 4.350 -0.021 0.000 0.199 241 E C 2.188 178.703 176.600 -0.141 0.000 1.008 241 E CA 2.237 58.579 56.400 -0.097 0.000 0.810 241 E CB -0.316 29.407 29.700 0.039 0.000 0.739 241 E HN 0.603 nan 8.360 nan 0.000 0.456 242 E N 0.462 120.599 120.200 -0.105 0.000 2.107 242 E HA -0.017 4.320 4.350 -0.021 0.000 0.191 242 E C 1.997 178.541 176.600 -0.095 0.000 0.982 242 E CA 1.244 57.599 56.400 -0.075 0.000 0.809 242 E CB -0.929 28.735 29.700 -0.060 0.000 0.756 242 E HN 0.516 nan 8.360 nan 0.000 0.459 243 A N 0.474 123.192 122.820 -0.170 0.000 1.859 243 A HA -0.041 4.266 4.320 -0.021 0.000 0.217 243 A C 2.490 179.930 177.584 -0.240 0.000 1.198 243 A CA 1.887 53.807 52.037 -0.196 0.000 0.629 243 A CB -0.709 18.134 19.000 -0.261 0.000 0.830 243 A HN 0.557 nan 8.150 nan 0.000 0.446 244 L N -1.076 119.876 121.223 -0.452 0.000 2.042 244 L HA -0.223 4.104 4.340 -0.021 0.000 0.210 244 L C 2.517 179.244 176.870 -0.238 0.000 1.076 244 L CA 2.479 57.069 54.840 -0.417 0.000 0.749 244 L CB -0.607 41.139 42.059 -0.522 0.000 0.893 244 L HN 0.625 nan 8.230 nan 0.000 0.432 245 H N -1.173 117.762 119.070 -0.225 0.000 2.353 245 H HA -0.128 4.417 4.556 -0.018 0.000 0.300 245 H C 1.948 177.194 175.328 -0.136 0.000 1.090 245 H CA 1.963 57.911 56.048 -0.167 0.000 1.327 245 H CB 0.090 29.768 29.762 -0.140 0.000 1.383 245 H HN 0.343 nan 8.280 nan 0.000 0.508 246 T N 0.553 115.145 114.554 0.063 0.000 2.746 246 T HA -0.086 4.251 4.350 -0.021 0.000 0.267 246 T C 2.162 176.863 174.700 0.002 0.000 1.039 246 T CA 1.360 63.478 62.100 0.030 0.000 1.142 246 T CB -0.416 68.452 68.868 0.000 0.000 0.866 246 T HN 0.472 nan 8.240 nan 0.000 0.444 247 A N 1.038 123.863 122.820 0.008 0.000 1.930 247 A HA 0.361 4.668 4.320 -0.021 0.000 0.215 247 A C 2.559 180.232 177.584 0.149 0.000 1.176 247 A CA 1.490 53.583 52.037 0.093 0.000 0.632 247 A CB -0.867 18.226 19.000 0.156 0.000 0.819 247 A HN 0.481 nan 8.150 nan 0.000 0.445 248 A N -0.698 122.174 122.820 0.087 0.000 1.929 248 A HA 0.093 4.400 4.320 -0.021 0.000 0.216 248 A C 2.047 179.448 177.584 -0.305 0.000 1.176 248 A CA 1.490 53.594 52.037 0.113 0.000 0.628 248 A CB -0.478 18.533 19.000 0.019 0.000 0.816 248 A HN 0.564 nan 8.150 nan 0.000 0.444 249 L N -0.270 120.766 121.223 -0.311 0.000 2.156 249 L HA 0.052 4.380 4.340 -0.021 0.000 0.208 249 L C 2.577 179.287 176.870 -0.267 0.000 1.095 249 L CA 1.766 56.392 54.840 -0.357 0.000 0.770 249 L CB -0.663 41.261 42.059 -0.226 0.000 0.914 249 L HN 0.327 nan 8.230 nan 0.000 0.439 250 A N -0.735 122.005 122.820 -0.134 0.000 1.978 250 A HA -0.178 4.130 4.320 -0.021 0.000 0.220 250 A C 2.260 179.780 177.584 -0.106 0.000 1.170 250 A CA 2.045 54.026 52.037 -0.094 0.000 0.636 250 A CB -0.689 18.297 19.000 -0.023 0.000 0.810 250 A HN 0.497 nan 8.150 nan 0.000 0.448 251 L N -1.212 119.948 121.223 -0.105 0.000 2.127 251 L HA -0.068 4.259 4.340 -0.021 0.000 0.203 251 L C 2.507 179.286 176.870 -0.152 0.000 1.080 251 L CA 0.556 55.372 54.840 -0.041 0.000 0.768 251 L CB -0.325 41.819 42.059 0.141 0.000 0.924 251 L HN 0.215 nan 8.230 nan 0.000 0.444 252 V N 0.342 120.005 119.914 -0.418 0.000 2.282 252 V HA -0.366 3.741 4.120 -0.021 0.000 0.249 252 V C 2.434 178.345 176.094 -0.305 0.000 1.057 252 V CA 1.992 64.008 62.300 -0.473 0.000 1.032 252 V CB -0.540 30.821 31.823 -0.771 0.000 0.645 252 V HN 0.422 nan 8.190 nan 0.000 0.447 253 K N -0.358 119.833 120.400 -0.347 0.000 2.097 253 K HA -0.172 4.135 4.320 -0.021 0.000 0.206 253 K C 1.866 178.411 176.600 -0.092 0.000 1.049 253 K CA 1.568 57.718 56.287 -0.230 0.000 0.933 253 K CB -0.310 32.049 32.500 -0.235 0.000 0.717 253 K HN 0.490 nan 8.250 nan 0.000 0.442 254 D N 1.096 121.452 120.400 -0.072 0.000 2.104 254 D HA -0.158 4.469 4.640 -0.021 0.000 0.194 254 D C 1.893 178.195 176.300 0.003 0.000 0.994 254 D CA 1.045 55.034 54.000 -0.020 0.000 0.830 254 D CB -0.211 40.586 40.800 -0.004 0.000 0.959 254 D HN 0.161 nan 8.370 nan 0.000 0.452 255 I N 1.131 121.704 120.570 0.005 0.000 2.127 255 I HA -0.294 3.863 4.170 -0.021 0.000 0.241 255 I C 2.415 178.560 176.117 0.047 0.000 1.075 255 I CA 1.319 62.645 61.300 0.042 0.000 1.334 255 I CB -0.163 37.878 38.000 0.068 0.000 1.040 255 I HN -0.056 nan 8.210 nan 0.000 0.405 256 A N -0.567 122.275 122.820 0.035 0.000 1.969 256 A HA -0.147 4.160 4.320 -0.021 0.000 0.218 256 A C 2.375 179.997 177.584 0.063 0.000 1.169 256 A CA 1.715 53.791 52.037 0.066 0.000 0.635 256 A CB -0.535 18.526 19.000 0.101 0.000 0.810 256 A HN 0.383 nan 8.150 nan 0.000 0.445 257 S N -0.578 115.147 115.700 0.043 0.000 2.474 257 S HA -0.095 4.362 4.470 -0.021 0.000 0.235 257 S C 1.252 175.878 174.600 0.044 0.000 0.997 257 S CA 1.357 59.581 58.200 0.040 0.000 0.949 257 S CB -0.136 63.079 63.200 0.025 0.000 0.766 257 S HN 0.663 nan 8.310 nan 0.000 0.517 258 D N 0.596 121.025 120.400 0.048 0.000 2.479 258 D HA 0.219 4.846 4.640 -0.021 0.000 0.218 258 D C 0.752 177.090 176.300 0.065 0.000 1.177 258 D CA -0.158 53.872 54.000 0.049 0.000 0.830 258 D CB -0.024 40.801 40.800 0.041 0.000 1.014 258 D HN 0.248 nan 8.370 nan 0.000 0.503 259 G N 0.690 109.538 108.800 0.079 0.000 2.562 259 G HA2 -0.018 3.929 3.960 -0.021 0.000 0.233 259 G HA3 -0.018 3.929 3.960 -0.021 0.000 0.233 259 G C 0.095 175.074 174.900 0.132 0.000 1.266 259 G CA -0.350 44.815 45.100 0.108 0.000 0.852 259 G HN 0.228 nan 8.290 nan 0.000 0.581 260 E N 0.415 120.717 120.200 0.170 0.000 2.868 260 E HA 0.123 4.460 4.350 -0.021 0.000 0.246 260 E C 1.392 178.132 176.600 0.233 0.000 0.962 260 E CA 1.084 57.577 56.400 0.155 0.000 0.955 260 E CB 0.048 29.764 29.700 0.027 0.000 0.903 260 E HN 1.040 nan 8.360 nan 0.000 0.524 261 G N 2.534 111.411 108.800 0.129 0.000 2.175 261 G HA2 -0.361 3.586 3.960 -0.021 0.000 0.265 261 G HA3 -0.361 3.586 3.960 -0.021 0.000 0.265 261 G C 0.452 175.422 174.900 0.117 0.000 0.979 261 G CA 0.184 45.359 45.100 0.124 0.000 0.663 261 G HN 0.826 nan 8.290 nan 0.000 0.533 262 A N -0.371 122.516 122.820 0.111 0.000 2.462 262 A HA 0.758 5.065 4.320 -0.021 0.000 0.243 262 A C 1.397 179.035 177.584 0.090 0.000 1.076 262 A CA 1.067 53.160 52.037 0.095 0.000 0.773 262 A CB 0.756 19.805 19.000 0.081 0.000 1.010 262 A HN 1.740 nan 8.150 nan 0.000 0.493 263 A N 2.032 124.914 122.820 0.103 0.000 2.229 263 A HA 0.332 4.639 4.320 -0.021 0.000 0.211 263 A C 0.721 178.330 177.584 0.042 0.000 1.193 263 A CA 0.784 52.863 52.037 0.071 0.000 0.879 263 A CB 0.097 19.139 19.000 0.070 0.000 0.911 263 A HN 0.837 nan 8.150 nan 0.000 0.492 264 K N -0.469 119.962 120.400 0.051 0.000 2.508 264 K HA 0.686 4.993 4.320 -0.021 0.000 0.260 264 K C -1.261 175.368 176.600 0.048 0.000 0.949 264 K CA -0.738 55.568 56.287 0.031 0.000 0.834 264 K CB 1.677 34.176 32.500 -0.001 0.000 1.365 264 K HN 0.124 nan 8.250 nan 0.000 0.437 265 L N 2.814 124.068 121.223 0.051 0.000 2.334 265 L HA 0.541 4.868 4.340 -0.021 0.000 0.277 265 L C -1.074 175.848 176.870 0.087 0.000 1.075 265 L CA -0.817 54.072 54.840 0.082 0.000 0.804 265 L CB 0.745 42.863 42.059 0.098 0.000 1.174 265 L HN 0.641 nan 8.230 nan 0.000 0.438 266 I N 4.420 125.050 120.570 0.099 0.000 2.465 266 I HA 0.365 4.522 4.170 -0.021 0.000 0.291 266 I C -0.638 175.520 176.117 0.068 0.000 1.014 266 I CA -0.485 60.870 61.300 0.091 0.000 1.093 266 I CB 1.994 40.042 38.000 0.081 0.000 1.267 266 I HN 0.672 nan 8.210 nan 0.000 0.431 267 E N 6.219 126.445 120.200 0.043 0.000 2.191 267 E HA 0.507 4.844 4.350 -0.021 0.000 0.263 267 E C -1.699 174.827 176.600 -0.123 0.000 0.881 267 E CA -0.610 55.716 56.400 -0.124 0.000 0.757 267 E CB 2.108 31.780 29.700 -0.047 0.000 1.147 267 E HN 0.340 nan 8.360 nan 0.000 0.414 268 V N 4.941 124.731 119.914 -0.206 0.000 2.326 268 V HA 0.264 4.371 4.120 -0.021 0.000 0.281 268 V C -0.359 175.663 176.094 -0.120 0.000 1.015 268 V CA -0.762 61.476 62.300 -0.104 0.000 0.823 268 V CB 1.220 33.001 31.823 -0.069 0.000 1.009 268 V HN 0.677 nan 8.190 nan 0.000 0.436 269 Q N 3.488 123.238 119.800 -0.083 0.000 2.368 269 Q HA 0.568 4.895 4.340 -0.021 0.000 0.256 269 Q C -1.049 174.931 176.000 -0.033 0.000 0.980 269 Q CA -0.451 55.313 55.803 -0.066 0.000 0.887 269 Q CB 2.452 31.154 28.738 -0.059 0.000 1.221 269 Q HN 0.633 nan 8.270 nan 0.000 0.458 270 V N 2.782 122.694 119.914 -0.003 0.000 2.384 270 V HA 0.486 4.593 4.120 -0.021 0.000 0.287 270 V C 0.178 176.287 176.094 0.025 0.000 1.020 270 V CA -0.547 61.761 62.300 0.014 0.000 0.850 270 V CB 1.451 33.295 31.823 0.035 0.000 0.987 270 V HN 0.861 nan 8.190 nan 0.000 0.436 271 T N 0.234 114.793 114.554 0.009 0.000 2.906 271 T HA 0.748 5.086 4.350 -0.021 0.000 0.295 271 T C 0.605 175.309 174.700 0.007 0.000 1.075 271 T CA -0.001 62.106 62.100 0.011 0.000 1.005 271 T CB 1.914 70.781 68.868 -0.002 0.000 1.136 271 T HN 1.752 nan 8.240 nan 0.000 0.498 272 G N -0.045 108.760 108.800 0.009 0.000 2.144 272 G HA2 0.208 4.155 3.960 -0.021 0.000 0.218 272 G HA3 0.208 4.155 3.960 -0.021 0.000 0.218 272 G C 0.287 175.189 174.900 0.004 0.000 0.988 272 G CA -0.043 45.059 45.100 0.003 0.000 0.659 272 G HN 1.413 nan 8.290 nan 0.000 0.522 273 A N 0.083 122.908 122.820 0.008 0.000 2.257 273 A HA 0.788 5.095 4.320 -0.021 0.000 0.289 273 A C 1.541 179.126 177.584 0.001 0.000 1.095 273 A CA 0.678 52.717 52.037 0.003 0.000 0.836 273 A CB 0.324 19.325 19.000 0.003 0.000 1.111 273 A HN 1.088 nan 8.150 nan 0.000 0.497 274 R N -0.442 120.055 120.500 -0.005 0.000 2.115 274 R HA -0.050 4.277 4.340 -0.021 0.000 0.230 274 R C -0.406 175.892 176.300 -0.003 0.000 1.111 274 R CA 1.765 57.862 56.100 -0.005 0.000 0.976 274 R CB -0.363 29.932 30.300 -0.008 0.000 0.870 274 R HN 0.788 nan 8.270 nan 0.000 0.445 275 D N -1.973 118.423 120.400 -0.007 0.000 2.759 275 D HA 0.141 4.768 4.640 -0.021 0.000 0.321 275 D C -0.492 175.807 176.300 -0.002 0.000 1.267 275 D CA -0.776 53.222 54.000 -0.002 0.000 0.933 275 D CB 0.113 40.906 40.800 -0.011 0.000 1.431 275 D HN -0.245 nan 8.370 nan 0.000 0.504 276 D N -0.450 119.956 120.400 0.010 0.000 2.123 276 D HA 0.050 4.677 4.640 -0.021 0.000 0.200 276 D C 2.028 178.221 176.300 -0.178 0.000 0.976 276 D CA 2.084 56.101 54.000 0.029 0.000 0.831 276 D CB -0.518 40.372 40.800 0.150 0.000 0.974 276 D HN 0.489 nan 8.370 nan 0.000 0.469 277 A N 0.870 123.575 122.820 -0.191 0.000 1.884 277 A HA -0.314 3.993 4.320 -0.021 0.000 0.219 277 A C 2.125 179.581 177.584 -0.212 0.000 1.197 277 A CA 2.203 54.092 52.037 -0.247 0.000 0.637 277 A CB -0.861 18.058 19.000 -0.136 0.000 0.827 277 A HN 0.292 nan 8.150 nan 0.000 0.450 278 Q N -0.871 118.856 119.800 -0.122 0.000 2.050 278 Q HA -0.125 4.202 4.340 -0.021 0.000 0.202 278 Q C 2.289 178.239 176.000 -0.083 0.000 0.980 278 Q CA 1.558 57.310 55.803 -0.085 0.000 0.840 278 Q CB -0.381 28.328 28.738 -0.048 0.000 0.898 278 Q HN 0.622 nan 8.270 nan 0.000 0.424 279 A N 1.624 124.405 122.820 -0.065 0.000 1.903 279 A HA -0.314 3.993 4.320 -0.021 0.000 0.219 279 A C 2.002 179.558 177.584 -0.047 0.000 1.191 279 A CA 2.312 54.340 52.037 -0.015 0.000 0.638 279 A CB -0.683 18.366 19.000 0.082 0.000 0.823 279 A HN 0.476 nan 8.150 nan 0.000 0.451 280 K N -0.547 119.711 120.400 -0.235 0.000 2.167 280 K HA -0.055 4.252 4.320 -0.021 0.000 0.203 280 K C 2.200 178.708 176.600 -0.153 0.000 1.052 280 K CA 1.202 57.298 56.287 -0.318 0.000 0.956 280 K CB -0.230 31.661 32.500 -1.015 0.000 0.735 280 K HN 0.394 nan 8.250 nan 0.000 0.451 281 R N 0.567 120.977 120.500 -0.149 0.000 2.092 281 R HA -0.069 4.258 4.340 -0.021 0.000 0.231 281 R C 1.795 178.065 176.300 -0.051 0.000 1.119 281 R CA 1.464 57.510 56.100 -0.089 0.000 0.970 281 R CB -0.163 30.084 30.300 -0.088 0.000 0.864 281 R HN 0.152 nan 8.270 nan 0.000 0.440 282 V N 0.338 120.226 119.914 -0.044 0.000 2.307 282 V HA -0.116 3.991 4.120 -0.021 0.000 0.245 282 V C 2.465 178.549 176.094 -0.017 0.000 1.045 282 V CA 2.021 64.305 62.300 -0.027 0.000 1.024 282 V CB -0.853 30.957 31.823 -0.022 0.000 0.651 282 V HN 0.634 nan 8.190 nan 0.000 0.449 283 G N -0.170 108.627 108.800 -0.006 0.000 2.422 283 G HA2 -0.218 3.729 3.960 -0.021 0.000 0.218 283 G HA3 -0.218 3.729 3.960 -0.021 0.000 0.218 283 G C 1.669 176.572 174.900 0.004 0.000 1.146 283 G CA 0.619 45.722 45.100 0.005 0.000 0.769 283 G HN 0.340 nan 8.290 nan 0.000 0.547 284 K N 0.468 120.870 120.400 0.004 0.000 2.025 284 K HA -0.037 4.271 4.320 -0.021 0.000 0.207 284 K C 2.743 179.341 176.600 -0.002 0.000 1.049 284 K CA 1.508 57.799 56.287 0.006 0.000 0.933 284 K CB -1.166 31.333 32.500 -0.001 0.000 0.714 284 K HN 0.301 nan 8.250 nan 0.000 0.438 285 T N 1.493 116.041 114.554 -0.011 0.000 2.788 285 T HA -0.077 4.260 4.350 -0.021 0.000 0.268 285 T C 2.151 176.846 174.700 -0.009 0.000 1.044 285 T CA 1.118 63.211 62.100 -0.013 0.000 1.139 285 T CB -0.268 68.589 68.868 -0.019 0.000 0.867 285 T HN -0.109 nan 8.240 nan 0.000 0.454 286 V N 0.876 120.785 119.914 -0.007 0.000 2.261 286 V HA -0.093 4.014 4.120 -0.021 0.000 0.246 286 V C 2.550 178.650 176.094 0.009 0.000 1.047 286 V CA 1.217 63.517 62.300 -0.001 0.000 1.015 286 V CB -0.652 31.169 31.823 -0.003 0.000 0.642 286 V HN 0.285 nan 8.190 nan 0.000 0.446 287 V N 0.721 120.641 119.914 0.009 0.000 3.305 287 V HA -0.066 4.041 4.120 -0.021 0.000 0.269 287 V C 1.560 177.658 176.094 0.007 0.000 1.157 287 V CA 1.440 63.749 62.300 0.015 0.000 1.157 287 V CB -0.613 31.218 31.823 0.013 0.000 0.772 287 V HN 0.593 nan 8.190 nan 0.000 0.498 288 N N -0.618 118.081 118.700 -0.000 0.000 2.203 288 N HA 0.099 4.826 4.740 -0.021 0.000 0.207 288 N C 0.618 176.116 175.510 -0.020 0.000 1.130 288 N CA 0.184 53.227 53.050 -0.012 0.000 0.861 288 N CB 0.623 39.105 38.487 -0.008 0.000 1.005 288 N HN 0.300 nan 8.380 nan 0.000 0.507 289 S N 2.198 117.891 115.700 -0.013 0.000 2.466 289 S HA 0.132 4.590 4.470 -0.021 0.000 0.286 289 S C -1.405 173.180 174.600 -0.025 0.000 1.221 289 S CA -1.074 57.116 58.200 -0.016 0.000 1.091 289 S CB 0.866 64.061 63.200 -0.007 0.000 0.956 289 S HN -0.000 nan 8.310 nan 0.000 0.501 290 P HA -0.101 nan 4.420 nan 0.000 0.217 290 P C 1.187 178.467 177.300 -0.034 0.000 1.148 290 P CA 1.061 64.132 63.100 -0.048 0.000 0.828 290 P CB 0.115 31.784 31.700 -0.052 0.000 0.783 291 L N -1.751 119.458 121.223 -0.023 0.000 2.131 291 L HA -0.099 4.228 4.340 -0.021 0.000 0.206 291 L C 2.290 179.161 176.870 0.002 0.000 1.087 291 L CA 0.958 55.788 54.840 -0.016 0.000 0.767 291 L CB -0.769 41.276 42.059 -0.023 0.000 0.917 291 L HN -0.135 nan 8.230 nan 0.000 0.441 292 V N -0.116 119.806 119.914 0.013 0.000 2.270 292 V HA -0.292 3.815 4.120 -0.021 0.000 0.245 292 V C 2.436 178.560 176.094 0.049 0.000 1.043 292 V CA 1.732 64.063 62.300 0.051 0.000 1.014 292 V CB -0.516 31.343 31.823 0.061 0.000 0.645 292 V HN 0.374 nan 8.190 nan 0.000 0.447 293 K N 0.370 120.782 120.400 0.020 0.000 2.074 293 K HA -0.208 4.099 4.320 -0.021 0.000 0.209 293 K C 2.238 178.849 176.600 0.017 0.000 1.048 293 K CA 2.144 58.436 56.287 0.007 0.000 0.926 293 K CB -0.468 32.008 32.500 -0.040 0.000 0.713 293 K HN 0.762 nan 8.250 nan 0.000 0.444 294 T N -0.861 113.697 114.554 0.006 0.000 2.770 294 T HA -0.013 4.324 4.350 -0.021 0.000 0.263 294 T C 2.121 176.867 174.700 0.076 0.000 1.039 294 T CA 0.860 62.978 62.100 0.031 0.000 1.142 294 T CB -0.441 68.425 68.868 -0.004 0.000 0.868 294 T HN 0.176 nan 8.240 nan 0.000 0.435 295 A N 1.485 124.332 122.820 0.045 0.000 1.915 295 A HA -0.109 4.198 4.320 -0.021 0.000 0.220 295 A C 2.636 180.228 177.584 0.014 0.000 1.198 295 A CA 2.250 54.306 52.037 0.032 0.000 0.647 295 A CB -1.381 17.648 19.000 0.048 0.000 0.825 295 A HN 0.421 nan 8.150 nan 0.000 0.456 296 V N -0.872 119.061 119.914 0.031 0.000 2.283 296 V HA -0.252 3.855 4.120 -0.021 0.000 0.243 296 V C 2.394 178.497 176.094 0.015 0.000 1.039 296 V CA 2.415 64.710 62.300 -0.009 0.000 1.016 296 V CB -1.166 30.671 31.823 0.024 0.000 0.650 296 V HN 0.861 nan 8.190 nan 0.000 0.449 297 H N 1.234 120.283 119.070 -0.035 0.000 2.330 297 H HA -0.215 4.328 4.556 -0.022 0.000 0.290 297 H C 1.984 177.291 175.328 -0.036 0.000 1.111 297 H CA 2.186 58.215 56.048 -0.030 0.000 1.226 297 H CB -0.531 29.218 29.762 -0.021 0.000 1.355 297 H HN 0.417 nan 8.280 nan 0.000 0.485 298 G N -1.997 106.773 108.800 -0.051 0.000 3.088 298 G HA2 0.034 3.981 3.960 -0.021 0.000 0.212 298 G HA3 0.034 3.981 3.960 -0.021 0.000 0.212 298 G C 0.392 175.225 174.900 -0.112 0.000 1.173 298 G CA 0.345 45.377 45.100 -0.114 0.000 0.779 298 G HN 0.702 nan 8.290 nan 0.000 0.540 299 C N 0.659 119.887 119.300 -0.119 0.000 4.432 299 C HA -0.131 4.316 4.460 -0.021 0.000 0.294 299 C C 0.304 175.223 174.990 -0.117 0.000 1.398 299 C CA -0.368 58.572 59.018 -0.131 0.000 1.988 299 C CB -2.582 25.085 27.740 -0.122 0.000 1.251 299 C HN 0.622 nan 8.230 nan 0.000 0.791 300 D N 1.872 122.212 120.400 -0.100 0.000 2.280 300 D HA 0.343 4.971 4.640 -0.021 0.000 0.243 300 D C -1.662 174.578 176.300 -0.101 0.000 1.129 300 D CA -1.755 52.206 54.000 -0.065 0.000 0.848 300 D CB 1.284 42.069 40.800 -0.025 0.000 1.107 300 D HN 0.287 nan 8.370 nan 0.000 0.471 301 P HA 0.110 nan 4.420 nan 0.000 0.230 301 P C -0.311 177.225 177.300 0.392 0.000 1.791 301 P CA -0.420 62.718 63.100 0.063 0.000 1.020 301 P CB -0.376 31.414 31.700 0.151 0.000 1.977 302 N N 2.463 121.332 118.700 0.281 0.000 3.188 302 N HA -0.004 4.723 4.740 -0.021 0.000 0.279 302 N C 1.127 176.708 175.510 0.119 0.000 1.213 302 N CA -0.750 52.352 53.050 0.087 0.000 1.138 302 N CB -0.130 38.358 38.487 0.001 0.000 1.417 302 N HN 0.365 nan 8.380 nan 0.000 0.526 303 W N 1.547 122.978 121.300 0.219 0.000 2.611 303 W HA 0.131 4.781 4.660 -0.017 0.000 0.251 303 W C 0.964 177.466 176.519 -0.030 0.000 1.265 303 W CA 0.313 57.681 57.345 0.038 0.000 1.295 303 W CB -1.086 28.360 29.460 -0.024 0.000 1.129 303 W HN 0.274 nan 8.180 nan 0.000 0.630 304 G N 1.940 110.242 108.800 -0.831 0.000 2.422 304 G HA2 -0.267 3.680 3.960 -0.021 0.000 0.218 304 G HA3 -0.267 3.680 3.960 -0.021 0.000 0.218 304 G C 1.875 176.607 174.900 -0.280 0.000 1.146 304 G CA 0.929 45.618 45.100 -0.685 0.000 0.769 304 G HN 0.242 nan 8.290 nan 0.000 0.547 305 R N -0.179 120.215 120.500 -0.176 0.000 2.092 305 R HA 0.021 4.348 4.340 -0.021 0.000 0.231 305 R C 2.636 178.913 176.300 -0.038 0.000 1.119 305 R CA 0.977 57.029 56.100 -0.079 0.000 0.970 305 R CB -0.578 29.703 30.300 -0.032 0.000 0.864 305 R HN 0.291 nan 8.270 nan 0.000 0.440 306 V N 1.476 121.390 119.914 -0.000 0.000 2.261 306 V HA -0.274 3.834 4.120 -0.021 0.000 0.246 306 V C 2.568 178.642 176.094 -0.033 0.000 1.047 306 V CA 2.016 64.318 62.300 0.002 0.000 1.015 306 V CB -0.875 30.946 31.823 -0.004 0.000 0.642 306 V HN 0.401 nan 8.190 nan 0.000 0.446 307 A N -0.218 122.577 122.820 -0.042 0.000 1.927 307 A HA -0.337 3.970 4.320 -0.021 0.000 0.220 307 A C 2.280 179.811 177.584 -0.089 0.000 1.185 307 A CA 2.678 54.658 52.037 -0.095 0.000 0.639 307 A CB -0.619 18.305 19.000 -0.127 0.000 0.820 307 A HN 0.477 nan 8.150 nan 0.000 0.451 308 M N -0.223 119.327 119.600 -0.084 0.000 2.132 308 M HA -0.082 4.385 4.480 -0.021 0.000 0.263 308 M C 2.232 178.502 176.300 -0.050 0.000 1.065 308 M CA 2.114 57.372 55.300 -0.070 0.000 1.122 308 M CB -0.985 31.571 32.600 -0.073 0.000 1.365 308 M HN 0.415 nan 8.290 nan 0.000 0.411 309 A N 0.684 123.480 122.820 -0.041 0.000 1.930 309 A HA -0.101 4.206 4.320 -0.021 0.000 0.217 309 A C 2.100 179.665 177.584 -0.031 0.000 1.175 309 A CA 1.418 53.437 52.037 -0.030 0.000 0.627 309 A CB -0.842 18.146 19.000 -0.019 0.000 0.815 309 A HN 0.603 nan 8.150 nan 0.000 0.443 310 I N -0.266 120.282 120.570 -0.037 0.000 2.315 310 I HA -0.178 3.979 4.170 -0.021 0.000 0.248 310 I C 2.670 178.766 176.117 -0.035 0.000 1.117 310 I CA 1.046 62.324 61.300 -0.036 0.000 1.404 310 I CB -0.719 37.255 38.000 -0.043 0.000 1.071 310 I HN 0.391 nan 8.210 nan 0.000 0.419 311 G N 1.515 110.290 108.800 -0.042 0.000 2.450 311 G HA2 -0.230 3.717 3.960 -0.021 0.000 0.220 311 G HA3 -0.230 3.717 3.960 -0.021 0.000 0.220 311 G C 1.579 176.461 174.900 -0.029 0.000 1.130 311 G CA 0.401 45.479 45.100 -0.037 0.000 0.760 311 G HN 0.383 nan 8.290 nan 0.000 0.557 312 K N -0.263 120.119 120.400 -0.029 0.000 2.519 312 K HA -0.034 4.273 4.320 -0.021 0.000 0.196 312 K C 0.522 177.109 176.600 -0.022 0.000 1.041 312 K CA 0.235 56.508 56.287 -0.024 0.000 0.954 312 K CB -0.281 32.205 32.500 -0.024 0.000 0.774 312 K HN 0.248 nan 8.250 nan 0.000 0.480 313 C N 2.864 122.150 119.300 -0.023 0.000 3.057 313 C HA 0.096 4.543 4.460 -0.021 0.000 0.563 313 C C 1.939 176.917 174.990 -0.020 0.000 1.129 313 C CA -0.561 58.444 59.018 -0.023 0.000 1.284 313 C CB -1.870 25.855 27.740 -0.025 0.000 1.532 313 C HN 0.455 nan 8.230 nan 0.000 0.631 314 S N 0.511 116.200 115.700 -0.018 0.000 2.407 314 S HA -0.212 4.246 4.470 -0.021 0.000 0.235 314 S C 0.993 175.585 174.600 -0.014 0.000 1.036 314 S CA 1.721 59.912 58.200 -0.015 0.000 1.013 314 S CB -0.167 63.025 63.200 -0.014 0.000 0.820 314 S HN 0.681 nan 8.310 nan 0.000 0.476 315 D N 1.337 121.728 120.400 -0.015 0.000 2.340 315 D HA 0.123 4.750 4.640 -0.021 0.000 0.220 315 D C -0.345 175.946 176.300 -0.015 0.000 1.039 315 D CA 0.284 54.276 54.000 -0.014 0.000 0.866 315 D CB -0.153 40.639 40.800 -0.015 0.000 0.913 315 D HN 0.389 nan 8.370 nan 0.000 0.523 316 D N 0.863 121.254 120.400 -0.016 0.000 2.639 316 D HA 0.021 4.648 4.640 -0.021 0.000 0.233 316 D C 1.133 177.426 176.300 -0.011 0.000 1.161 316 D CA 0.121 54.111 54.000 -0.015 0.000 1.003 316 D CB 0.678 41.467 40.800 -0.019 0.000 1.034 316 D HN 0.094 nan 8.370 nan 0.000 0.514 317 T N -2.058 112.491 114.554 -0.009 0.000 3.163 317 T HA -0.145 4.192 4.350 -0.021 0.000 0.260 317 T C 1.025 175.722 174.700 -0.004 0.000 1.156 317 T CA 0.236 62.332 62.100 -0.006 0.000 1.072 317 T CB 0.078 68.943 68.868 -0.005 0.000 0.937 317 T HN 0.156 nan 8.240 nan 0.000 0.528 318 D N 0.761 121.157 120.400 -0.006 0.000 2.349 318 D HA 0.063 4.690 4.640 -0.021 0.000 0.215 318 D C 0.327 176.626 176.300 -0.001 0.000 1.016 318 D CA -0.345 53.653 54.000 -0.003 0.000 0.870 318 D CB -0.540 40.257 40.800 -0.005 0.000 0.917 318 D HN 0.394 nan 8.370 nan 0.000 0.524 319 I N 2.017 122.585 120.570 -0.003 0.000 2.406 319 I HA 0.040 4.197 4.170 -0.021 0.000 0.293 319 I C 0.174 176.296 176.117 0.007 0.000 1.101 319 I CA -0.049 61.251 61.300 0.000 0.000 1.334 319 I CB 0.415 38.412 38.000 -0.006 0.000 1.421 319 I HN -0.194 nan 8.210 nan 0.000 0.513 320 D N 5.502 125.912 120.400 0.016 0.000 2.317 320 D HA 0.094 4.722 4.640 -0.021 0.000 0.234 320 D C 0.990 177.322 176.300 0.053 0.000 1.112 320 D CA -0.462 53.554 54.000 0.028 0.000 0.840 320 D CB 1.241 42.056 40.800 0.025 0.000 1.078 320 D HN 0.617 nan 8.370 nan 0.000 0.486 321 Q N 2.593 122.429 119.800 0.060 0.000 2.364 321 Q HA -0.104 4.223 4.340 -0.021 0.000 0.207 321 Q C 0.757 176.882 176.000 0.209 0.000 0.970 321 Q CA 1.194 57.061 55.803 0.106 0.000 0.888 321 Q CB 0.092 28.871 28.738 0.069 0.000 0.951 321 Q HN 0.521 nan 8.270 nan 0.000 0.469 322 E N 1.246 121.521 120.200 0.126 0.000 2.046 322 E HA -0.106 4.231 4.350 -0.021 0.000 0.190 322 E C 1.951 178.592 176.600 0.068 0.000 0.982 322 E CA 1.074 57.531 56.400 0.096 0.000 0.800 322 E CB 0.019 29.746 29.700 0.045 0.000 0.756 322 E HN 0.461 nan 8.360 nan 0.000 0.449 323 R N 0.831 121.366 120.500 0.057 0.000 2.275 323 R HA 0.104 4.431 4.340 -0.021 0.000 0.199 323 R C 0.650 176.981 176.300 0.052 0.000 0.989 323 R CA -0.076 56.042 56.100 0.031 0.000 1.016 323 R CB 0.137 30.447 30.300 0.016 0.000 0.918 323 R HN -0.071 nan 8.270 nan 0.000 0.473 324 V N 1.951 121.932 119.914 0.112 0.000 2.811 324 V HA 0.057 4.165 4.120 -0.021 0.000 0.302 324 V C 0.699 176.905 176.094 0.186 0.000 1.063 324 V CA 0.205 62.580 62.300 0.124 0.000 1.088 324 V CB 1.356 33.240 31.823 0.102 0.000 0.982 324 V HN 0.392 nan 8.190 nan 0.000 0.485 325 T N 2.731 117.348 114.554 0.105 0.000 2.916 325 T HA 0.813 5.150 4.350 -0.021 0.000 0.292 325 T C -0.957 173.771 174.700 0.047 0.000 1.055 325 T CA -0.724 61.423 62.100 0.078 0.000 1.009 325 T CB 1.888 70.736 68.868 -0.033 0.000 1.118 325 T HN 0.384 nan 8.240 nan 0.000 0.497 326 I N 1.802 122.374 120.570 0.003 0.000 2.627 326 I HA 0.445 4.602 4.170 -0.021 0.000 0.288 326 I C -0.444 175.564 176.117 -0.183 0.000 1.202 326 I CA -0.968 60.280 61.300 -0.087 0.000 1.050 326 I CB 2.341 40.305 38.000 -0.059 0.000 1.264 326 I HN 0.867 nan 8.210 nan 0.000 0.429 327 R N 4.008 124.375 120.500 -0.222 0.000 2.854 327 R HA 0.750 5.077 4.340 -0.021 0.000 0.271 327 R C -1.909 174.191 176.300 -0.333 0.000 0.996 327 R CA -0.707 55.256 56.100 -0.228 0.000 0.961 327 R CB 1.957 32.175 30.300 -0.136 0.000 1.182 327 R HN 0.171 nan 8.270 nan 0.000 0.479 328 F N 1.060 120.974 119.950 -0.061 0.000 2.411 328 F HA 0.483 4.998 4.527 -0.020 0.000 0.352 328 F C 1.251 176.812 175.800 -0.399 0.000 1.123 328 F CA 0.615 58.546 58.000 -0.115 0.000 1.044 328 F CB 1.500 40.516 39.000 0.026 0.000 1.135 328 F HN 1.043 nan 8.300 nan 0.000 0.461 329 G N 3.501 112.017 108.800 -0.474 0.000 2.591 329 G HA2 -0.298 3.649 3.960 -0.021 0.000 0.298 329 G HA3 -0.298 3.649 3.960 -0.021 0.000 0.298 329 G C 0.876 175.630 174.900 -0.243 0.000 1.195 329 G CA 0.377 45.062 45.100 -0.691 0.000 0.989 329 G HN 0.489 nan 8.290 nan 0.000 0.551 330 E N 0.106 120.214 120.200 -0.154 0.000 2.474 330 E HA 0.288 4.625 4.350 -0.021 0.000 0.195 330 E C 0.557 177.119 176.600 -0.063 0.000 1.039 330 E CA 0.367 56.721 56.400 -0.076 0.000 0.881 330 E CB 0.703 30.378 29.700 -0.042 0.000 0.970 330 E HN 0.348 nan 8.360 nan 0.000 0.486 331 V N 2.152 122.029 119.914 -0.061 0.000 2.311 331 V HA 0.142 4.250 4.120 -0.021 0.000 0.275 331 V C 0.271 176.328 176.094 -0.063 0.000 1.022 331 V CA -0.830 61.446 62.300 -0.041 0.000 0.830 331 V CB 1.346 33.167 31.823 -0.002 0.000 1.012 331 V HN 0.045 nan 8.190 nan 0.000 0.452 332 E N 3.429 123.574 120.200 -0.092 0.000 2.376 332 E HA 0.192 4.529 4.350 -0.021 0.000 0.266 332 E C 0.671 177.165 176.600 -0.175 0.000 1.009 332 E CA 0.062 56.381 56.400 -0.136 0.000 0.902 332 E CB 1.401 31.021 29.700 -0.133 0.000 0.972 332 E HN 0.639 nan 8.360 nan 0.000 0.439 333 V N 2.710 122.468 119.914 -0.261 0.000 3.562 333 V HA 0.304 4.411 4.120 -0.021 0.000 0.270 333 V C -0.441 175.211 176.094 -0.737 0.000 1.418 333 V CA -0.193 61.859 62.300 -0.414 0.000 1.033 333 V CB -0.065 31.577 31.823 -0.301 0.000 0.820 333 V HN 0.634 nan 8.190 nan 0.000 0.441 334 Y N 2.069 121.964 120.300 -0.676 0.000 2.346 334 Y HA 0.797 5.332 4.550 -0.025 0.000 0.332 334 Y C -3.068 172.621 175.900 -0.353 0.000 0.985 334 Y CA -2.957 54.731 58.100 -0.686 0.000 1.112 334 Y CB 2.394 40.482 38.460 -0.620 0.000 1.170 334 Y HN 0.024 nan 8.280 nan 0.000 0.447 335 P HA 0.053 nan 4.420 nan 0.000 0.263 335 P C -2.222 174.747 177.300 -0.552 0.000 1.195 335 P CA -0.340 62.145 63.100 -1.025 0.000 0.762 335 P CB 0.058 31.338 31.700 -0.701 0.000 0.799 345 D N -0.054 120.351 120.400 0.009 0.000 2.160 345 D HA 0.069 4.696 4.640 -0.021 0.000 0.189 345 D C 2.491 178.800 176.300 0.015 0.000 1.003 345 D CA 4.288 58.296 54.000 0.013 0.000 0.846 345 D CB -1.268 39.539 40.800 0.010 0.000 0.949 345 D HN 1.498 nan 8.370 nan 0.000 0.446 346 A N -0.038 122.789 122.820 0.011 0.000 1.940 346 A HA -0.099 4.209 4.320 -0.021 0.000 0.221 346 A C 2.476 180.069 177.584 0.015 0.000 1.190 346 A CA 2.121 54.165 52.037 0.011 0.000 0.647 346 A CB -0.616 18.388 19.000 0.006 0.000 0.821 346 A HN 0.621 nan 8.150 nan 0.000 0.457 347 L N -1.875 119.356 121.223 0.013 0.000 2.095 347 L HA -0.124 4.203 4.340 -0.021 0.000 0.204 347 L C 3.283 180.173 176.870 0.034 0.000 1.080 347 L CA 1.104 55.955 54.840 0.018 0.000 0.759 347 L CB -1.231 40.831 42.059 0.004 0.000 0.914 347 L HN 0.573 nan 8.230 nan 0.000 0.439 348 R N 1.117 121.637 120.500 0.033 0.000 2.143 348 R HA -0.210 4.117 4.340 -0.021 0.000 0.239 348 R C 2.339 178.668 176.300 0.049 0.000 1.126 348 R CA 2.227 58.354 56.100 0.046 0.000 0.927 348 R CB -1.824 28.500 30.300 0.039 0.000 0.860 348 R HN 0.488 nan 8.270 nan 0.000 0.433 349 A N 0.216 123.058 122.820 0.037 0.000 2.067 349 A HA 0.342 4.649 4.320 -0.021 0.000 0.219 349 A C 2.797 180.406 177.584 0.043 0.000 1.158 349 A CA 1.695 53.752 52.037 0.033 0.000 0.661 349 A CB -0.717 18.297 19.000 0.023 0.000 0.801 349 A HN 1.123 nan 8.150 nan 0.000 0.452 350 A N -0.249 122.598 122.820 0.046 0.000 1.865 350 A HA -0.052 4.255 4.320 -0.021 0.000 0.217 350 A C 2.224 179.865 177.584 0.094 0.000 1.191 350 A CA 1.946 54.017 52.037 0.057 0.000 0.623 350 A CB -1.025 18.000 19.000 0.041 0.000 0.826 350 A HN 0.393 nan 8.150 nan 0.000 0.444 351 V N -0.053 119.920 119.914 0.098 0.000 2.261 351 V HA -0.254 3.853 4.120 -0.021 0.000 0.246 351 V C 3.084 179.239 176.094 0.102 0.000 1.047 351 V CA 2.029 64.412 62.300 0.138 0.000 1.015 351 V CB -1.507 30.406 31.823 0.150 0.000 0.642 351 V HN 0.643 nan 8.190 nan 0.000 0.446 352 A N -0.145 122.711 122.820 0.059 0.000 1.884 352 A HA -0.280 4.027 4.320 -0.021 0.000 0.219 352 A C 2.162 179.749 177.584 0.004 0.000 1.197 352 A CA 2.136 54.184 52.037 0.019 0.000 0.637 352 A CB -0.549 18.460 19.000 0.016 0.000 0.827 352 A HN 0.572 nan 8.150 nan 0.000 0.450 353 E N -1.372 118.842 120.200 0.024 0.000 2.274 353 E HA -0.145 4.192 4.350 -0.021 0.000 0.194 353 E C 1.717 178.313 176.600 -0.006 0.000 0.996 353 E CA 1.199 57.602 56.400 0.005 0.000 0.840 353 E CB -0.396 29.314 29.700 0.017 0.000 0.772 353 E HN 0.913 nan 8.360 nan 0.000 0.491 354 H N 0.877 119.937 119.070 -0.018 0.000 2.270 354 H HA -0.059 4.488 4.556 -0.015 0.000 0.299 354 H C 1.895 177.191 175.328 -0.054 0.000 1.077 354 H CA 1.483 57.522 56.048 -0.015 0.000 1.294 354 H CB -0.179 29.595 29.762 0.021 0.000 1.371 354 H HN 0.002 nan 8.280 nan 0.000 0.491 355 L N 0.402 121.487 121.223 -0.230 0.000 2.549 355 L HA -0.015 4.312 4.340 -0.021 0.000 0.229 355 L C 2.293 179.042 176.870 -0.201 0.000 1.158 355 L CA 0.881 55.562 54.840 -0.264 0.000 0.842 355 L CB -0.224 41.672 42.059 -0.270 0.000 0.952 355 L HN 0.235 nan 8.230 nan 0.000 0.452 356 R N -0.390 120.015 120.500 -0.158 0.000 2.235 356 R HA 0.042 4.369 4.340 -0.021 0.000 0.213 356 R C 1.345 177.570 176.300 -0.125 0.000 1.059 356 R CA 0.434 56.463 56.100 -0.119 0.000 0.997 356 R CB -0.336 29.916 30.300 -0.081 0.000 0.884 356 R HN 0.385 nan 8.270 nan 0.000 0.462 357 G N 1.077 109.772 108.800 -0.176 0.000 2.684 357 G HA2 -0.079 3.868 3.960 -0.021 0.000 0.255 357 G HA3 -0.079 3.868 3.960 -0.021 0.000 0.255 357 G C 0.178 175.007 174.900 -0.119 0.000 1.219 357 G CA -0.225 44.780 45.100 -0.159 0.000 0.901 357 G HN 0.241 nan 8.290 nan 0.000 0.548 358 D N -1.433 118.921 120.400 -0.077 0.000 2.350 358 D HA 0.013 4.640 4.640 -0.021 0.000 0.213 358 D C 0.306 176.590 176.300 -0.025 0.000 1.031 358 D CA 0.449 54.425 54.000 -0.041 0.000 0.861 358 D CB 0.414 41.202 40.800 -0.021 0.000 0.926 358 D HN 0.505 nan 8.370 nan 0.000 0.520 359 E N 0.584 120.757 120.200 -0.046 0.000 2.343 359 E HA 0.390 4.727 4.350 -0.021 0.000 0.260 359 E C -1.217 175.366 176.600 -0.028 0.000 0.908 359 E CA -0.567 55.833 56.400 0.001 0.000 0.814 359 E CB 2.776 32.496 29.700 0.032 0.000 1.302 359 E HN -0.127 nan 8.360 nan 0.000 0.408 360 V N 2.560 122.488 119.914 0.022 0.000 2.630 360 V HA 0.439 4.547 4.120 -0.021 0.000 0.305 360 V C -0.085 176.179 176.094 0.283 0.000 1.046 360 V CA -0.775 61.591 62.300 0.110 0.000 0.934 360 V CB 2.025 33.875 31.823 0.045 0.000 1.003 360 V HN 0.393 nan 8.190 nan 0.000 0.451 361 V N 5.192 125.401 119.914 0.491 0.000 2.540 361 V HA 0.532 4.639 4.120 -0.021 0.000 0.302 361 V C -0.437 175.823 176.094 0.276 0.000 1.035 361 V CA -0.437 62.023 62.300 0.268 0.000 0.873 361 V CB 1.884 33.800 31.823 0.155 0.000 0.992 361 V HN 0.668 nan 8.190 nan 0.000 0.428 362 I N 3.863 124.523 120.570 0.151 0.000 2.359 362 I HA 0.514 4.671 4.170 -0.021 0.000 0.284 362 I C 0.778 176.867 176.117 -0.047 0.000 1.018 362 I CA -0.273 61.043 61.300 0.028 0.000 1.173 362 I CB 1.597 39.620 38.000 0.038 0.000 1.326 362 I HN 0.739 nan 8.210 nan 0.000 0.462 363 G N 7.477 116.224 108.800 -0.089 0.000 2.320 363 G HA2 0.671 4.618 3.960 -0.021 0.000 0.300 363 G HA3 0.671 4.618 3.960 -0.021 0.000 0.300 363 G C -0.585 174.261 174.900 -0.090 0.000 1.126 363 G CA -0.310 44.743 45.100 -0.078 0.000 0.896 363 G HN 0.522 nan 8.290 nan 0.000 0.436 364 I N 2.407 122.941 120.570 -0.061 0.000 2.389 364 I HA 0.263 4.420 4.170 -0.021 0.000 0.288 364 I C -1.010 175.091 176.117 -0.027 0.000 0.999 364 I CA -0.703 60.570 61.300 -0.046 0.000 1.129 364 I CB 2.114 40.092 38.000 -0.038 0.000 1.288 364 I HN 0.324 nan 8.210 nan 0.000 0.444 365 D N 6.110 126.498 120.400 -0.020 0.000 2.350 365 D HA 0.451 5.078 4.640 -0.021 0.000 0.245 365 D C 0.165 176.466 176.300 0.002 0.000 1.036 365 D CA -0.394 53.599 54.000 -0.011 0.000 0.848 365 D CB 2.225 43.014 40.800 -0.018 0.000 1.307 365 D HN 0.395 nan 8.370 nan 0.000 0.469 366 L N 2.047 123.272 121.223 0.002 0.000 2.672 366 L HA 0.380 4.707 4.340 -0.021 0.000 0.236 366 L C 1.144 178.018 176.870 0.007 0.000 1.092 366 L CA 0.038 54.882 54.840 0.008 0.000 0.887 366 L CB -0.053 42.008 42.059 0.003 0.000 1.168 366 L HN 0.592 nan 8.230 nan 0.000 0.502 367 A N 0.657 123.478 122.820 0.001 0.000 2.876 367 A HA -0.203 4.104 4.320 -0.021 0.000 0.287 367 A C 0.861 178.444 177.584 -0.001 0.000 1.455 367 A CA 1.070 53.106 52.037 -0.002 0.000 0.744 367 A CB -2.163 16.836 19.000 -0.002 0.000 1.041 367 A HN 0.454 nan 8.150 nan 0.000 0.500 368 I N -2.522 118.047 120.570 -0.000 0.000 3.366 368 I HA 0.497 4.654 4.170 -0.021 0.000 0.267 368 I C 1.519 177.636 176.117 -0.001 0.000 1.149 368 I CA 1.094 62.393 61.300 -0.001 0.000 1.436 368 I CB 0.306 38.306 38.000 -0.001 0.000 1.379 368 I HN 0.848 nan 8.210 nan 0.000 0.460 369 A N -0.171 122.649 122.820 -0.000 0.000 4.087 369 A HA 0.437 4.744 4.320 -0.021 0.000 0.137 369 A C 0.326 177.912 177.584 0.002 0.000 1.114 369 A CA 0.513 52.550 52.037 0.000 0.000 2.001 369 A CB -0.856 18.144 19.000 0.001 0.000 2.638 369 A HN 0.081 nan 8.150 nan 0.000 1.123 370 D N -0.014 120.389 120.400 0.006 0.000 2.379 370 D HA 0.449 5.076 4.640 -0.021 0.000 0.208 370 D C 1.032 177.343 176.300 0.019 0.000 1.065 370 D CA 0.837 54.843 54.000 0.009 0.000 0.848 370 D CB -0.139 40.666 40.800 0.009 0.000 0.949 370 D HN 1.216 nan 8.370 nan 0.000 0.509 371 G N -0.475 108.338 108.800 0.021 0.000 2.484 371 G HA2 0.523 4.470 3.960 -0.021 0.000 0.235 371 G HA3 0.523 4.470 3.960 -0.021 0.000 0.235 371 G C 0.049 174.982 174.900 0.054 0.000 1.282 371 G CA 0.719 45.843 45.100 0.039 0.000 0.857 371 G HN 1.184 nan 8.290 nan 0.000 0.571 372 A N 0.923 123.803 122.820 0.100 0.000 2.517 372 A HA 0.766 5.073 4.320 -0.021 0.000 0.297 372 A C -1.483 176.250 177.584 0.249 0.000 1.050 372 A CA -0.556 51.549 52.037 0.113 0.000 0.694 372 A CB 1.204 20.237 19.000 0.054 0.000 1.277 372 A HN 0.868 nan 8.150 nan 0.000 0.400 373 F N 0.583 120.519 119.950 -0.023 0.000 2.635 373 F HA 0.536 5.050 4.527 -0.021 0.000 0.314 373 F C -0.107 175.665 175.800 -0.047 0.000 1.119 373 F CA 0.001 57.988 58.000 -0.021 0.000 1.000 373 F CB 2.538 41.527 39.000 -0.018 0.000 1.278 373 F HN 0.534 nan 8.300 nan 0.000 0.446 374 T N 4.388 118.831 114.554 -0.184 0.000 2.794 374 T HA 0.615 4.952 4.350 -0.021 0.000 0.280 374 T C -0.866 173.708 174.700 -0.210 0.000 0.987 374 T CA -0.576 61.401 62.100 -0.205 0.000 0.993 374 T CB 1.436 70.159 68.868 -0.241 0.000 0.939 374 T HN 0.524 nan 8.240 nan 0.000 0.449 375 V N 2.248 121.994 119.914 -0.280 0.000 2.960 375 V HA 0.861 4.968 4.120 -0.021 0.000 0.315 375 V C -1.993 173.757 176.094 -0.574 0.000 1.087 375 V CA -0.912 61.271 62.300 -0.196 0.000 0.982 375 V CB 1.679 33.527 31.823 0.042 0.000 1.039 375 V HN 0.792 nan 8.190 nan 0.000 0.437 376 Y N 2.100 122.415 120.300 0.026 0.000 2.536 376 Y HA 1.005 5.542 4.550 -0.022 0.000 0.347 376 Y C 0.696 176.611 175.900 0.025 0.000 1.000 376 Y CA 0.090 58.201 58.100 0.017 0.000 1.051 376 Y CB 2.425 40.879 38.460 -0.010 0.000 1.259 376 Y HN 1.202 nan 8.280 nan 0.000 0.468 377 G N -0.596 108.299 108.800 0.157 0.000 2.510 377 G HA2 0.567 4.514 3.960 -0.021 0.000 0.277 377 G HA3 0.567 4.514 3.960 -0.021 0.000 0.277 377 G C -1.352 173.601 174.900 0.089 0.000 1.223 377 G CA -0.180 44.981 45.100 0.101 0.000 0.887 377 G HN 1.243 nan 8.290 nan 0.000 0.485 378 C N -0.853 118.480 119.300 0.055 0.000 3.295 378 C HA 0.737 5.184 4.460 -0.021 0.000 0.341 378 C C -0.993 174.011 174.990 0.024 0.000 1.418 378 C CA -0.305 58.744 59.018 0.051 0.000 1.240 378 C CB 1.025 28.801 27.740 0.059 0.000 1.562 378 C HN 1.128 nan 8.230 nan 0.000 0.457 379 D N 0.787 121.210 120.400 0.040 0.000 2.368 379 D HA 0.399 5.026 4.640 -0.021 0.000 0.240 379 D C -0.498 175.783 176.300 -0.032 0.000 1.169 379 D CA -0.142 53.883 54.000 0.043 0.000 0.906 379 D CB 0.550 41.423 40.800 0.122 0.000 1.187 379 D HN 0.830 nan 8.370 nan 0.000 0.435 380 L N 1.096 122.260 121.223 -0.100 0.000 2.282 380 L HA 0.554 4.881 4.340 -0.021 0.000 0.288 380 L C -0.266 176.389 176.870 -0.358 0.000 1.033 380 L CA 0.037 54.747 54.840 -0.218 0.000 0.807 380 L CB 1.295 43.227 42.059 -0.212 0.000 1.209 380 L HN 0.782 nan 8.230 nan 0.000 0.423 381 T N -0.176 114.194 114.554 -0.307 0.000 2.906 381 T HA 0.431 4.769 4.350 -0.021 0.000 0.295 381 T C 0.555 175.142 174.700 -0.188 0.000 1.075 381 T CA -0.634 61.184 62.100 -0.470 0.000 1.005 381 T CB 1.241 70.003 68.868 -0.175 0.000 1.136 381 T HN 0.668 nan 8.240 nan 0.000 0.498 382 E N 0.796 120.908 120.200 -0.147 0.000 2.265 382 E HA -0.038 4.299 4.350 -0.021 0.000 0.196 382 E C 2.085 178.702 176.600 0.029 0.000 0.996 382 E CA 1.021 57.408 56.400 -0.023 0.000 0.832 382 E CB -0.436 29.271 29.700 0.011 0.000 0.756 382 E HN 0.881 nan 8.360 nan 0.000 0.491 383 G N 0.573 109.400 108.800 0.046 0.000 2.421 383 G HA2 -0.274 3.673 3.960 -0.021 0.000 0.217 383 G HA3 -0.274 3.673 3.960 -0.021 0.000 0.217 383 G C 1.342 176.283 174.900 0.069 0.000 1.143 383 G CA 0.316 45.448 45.100 0.054 0.000 0.784 383 G HN 0.270 nan 8.290 nan 0.000 0.541 384 Y N 1.255 121.538 120.300 -0.028 0.000 2.293 384 Y HA -0.035 4.503 4.550 -0.021 0.000 0.291 384 Y C 2.620 178.506 175.900 -0.023 0.000 1.137 384 Y CA 1.045 59.131 58.100 -0.024 0.000 1.202 384 Y CB 0.081 38.523 38.460 -0.031 0.000 0.990 384 Y HN 0.045 nan 8.280 nan 0.000 0.537 385 V N -0.139 119.893 119.914 0.197 0.000 2.548 385 V HA -0.182 3.925 4.120 -0.021 0.000 0.249 385 V C 2.318 178.425 176.094 0.021 0.000 1.055 385 V CA 1.838 64.211 62.300 0.120 0.000 1.065 385 V CB -0.554 31.319 31.823 0.083 0.000 0.681 385 V HN 0.200 nan 8.190 nan 0.000 0.462 386 R N -0.219 120.286 120.500 0.009 0.000 2.057 386 R HA 0.013 4.340 4.340 -0.021 0.000 0.229 386 R C 2.278 178.552 176.300 -0.043 0.000 1.136 386 R CA 1.310 57.404 56.100 -0.011 0.000 0.952 386 R CB -0.384 29.916 30.300 0.000 0.000 0.848 386 R HN 0.367 nan 8.270 nan 0.000 0.430 387 L N 0.740 121.919 121.223 -0.073 0.000 2.012 387 L HA -0.221 4.106 4.340 -0.021 0.000 0.210 387 L C 1.706 178.491 176.870 -0.143 0.000 1.073 387 L CA 1.299 56.074 54.840 -0.109 0.000 0.748 387 L CB -0.336 41.638 42.059 -0.142 0.000 0.891 387 L HN 0.266 nan 8.230 nan 0.000 0.431 388 N N -0.830 117.741 118.700 -0.215 0.000 2.463 388 N HA -0.032 4.695 4.740 -0.021 0.000 0.181 388 N C 1.889 177.343 175.510 -0.094 0.000 1.078 388 N CA 1.106 54.033 53.050 -0.204 0.000 0.902 388 N CB 0.169 38.447 38.487 -0.348 0.000 0.970 388 N HN 0.401 nan 8.380 nan 0.000 0.451 389 S N 0.707 116.371 115.700 -0.059 0.000 2.458 389 S HA 0.123 4.580 4.470 -0.021 0.000 0.223 389 S C 1.219 175.804 174.600 -0.025 0.000 1.019 389 S CA 0.672 58.856 58.200 -0.026 0.000 0.937 389 S CB -0.219 62.977 63.200 -0.007 0.000 0.788 389 S HN 0.419 nan 8.310 nan 0.000 0.511 390 E N 0.000 120.181 120.200 -0.031 0.000 2.725 390 E HA 0.000 4.337 4.350 -0.021 0.000 0.291 390 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 390 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 390 E HN 0.000 nan 8.360 nan 0.000 0.440