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 3d9r_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKIFNEELAV IEAAAIAYLT AFNRADIPAV IATYTDDGVL XGPGRPAAVG DATA SEQUENCE KDELAEVYLS VFETVGFDXA YEIKEVVQTS ADWAFVRSAT EGTETNKATG DATA SEQUENCE VVTPAAYQEL FLLRKSATGS WQTARYCTSK ISP 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.597 174.600 -0.006 0.000 1.055 2 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 3 K N 2.059 122.454 120.400 -0.007 0.000 2.234 3 K HA 0.622 4.943 4.320 0.000 0.000 0.277 3 K C -0.555 176.039 176.600 -0.011 0.000 1.038 3 K CA -0.445 55.836 56.287 -0.009 0.000 0.888 3 K CB 0.507 33.002 32.500 -0.010 0.000 1.091 3 K HN 0.711 nan 8.250 nan 0.000 0.467 4 I N 2.486 123.049 120.570 -0.012 0.000 2.385 4 I HA 0.354 4.524 4.170 0.000 0.000 0.294 4 I C 0.187 176.292 176.117 -0.019 0.000 0.988 4 I CA -0.711 60.581 61.300 -0.014 0.000 1.265 4 I CB 0.843 38.836 38.000 -0.011 0.000 1.388 4 I HN 0.401 nan 8.210 nan 0.000 0.480 5 F N 4.709 124.646 119.950 -0.023 0.000 2.405 5 F HA 0.328 4.855 4.527 0.000 0.000 0.355 5 F C 0.572 176.351 175.800 -0.034 0.000 1.121 5 F CA -1.131 56.849 58.000 -0.033 0.000 1.112 5 F CB 0.501 nan 39.000 nan 0.000 1.126 5 F HN 0.747 nan 8.300 nan 0.000 0.481 6 N N 2.444 121.122 118.700 -0.038 0.000 2.131 6 N HA -0.130 4.611 4.740 0.000 0.000 0.276 6 N C 1.215 176.701 175.510 -0.041 0.000 1.295 6 N CA 0.633 53.662 53.050 -0.035 0.000 0.818 6 N CB 0.799 39.261 38.487 -0.041 0.000 1.049 6 N HN 0.840 nan 8.380 nan 0.000 0.484 7 E N 3.195 123.382 120.200 -0.023 0.000 2.110 7 E HA -0.206 4.144 4.350 0.000 0.000 0.193 7 E C 1.075 177.661 176.600 -0.024 0.000 0.988 7 E CA 1.241 57.630 56.400 -0.018 0.000 0.804 7 E CB 0.078 29.778 29.700 -0.000 0.000 0.745 7 E HN 0.723 nan 8.360 nan 0.000 0.458 8 E N 0.007 120.198 120.200 -0.015 0.000 2.106 8 E HA -0.049 4.301 4.350 0.000 0.000 0.192 8 E C 2.231 178.736 176.600 -0.159 0.000 0.984 8 E CA 0.626 57.019 56.400 -0.012 0.000 0.806 8 E CB -0.195 29.544 29.700 0.065 0.000 0.750 8 E HN 0.225 nan 8.360 nan 0.000 0.458 9 L N -0.233 120.895 121.223 -0.160 0.000 2.083 9 L HA -0.158 4.182 4.340 0.000 0.000 0.209 9 L C 2.464 179.209 176.870 -0.208 0.000 1.083 9 L CA 1.115 55.822 54.840 -0.222 0.000 0.752 9 L CB -0.595 41.364 42.059 -0.167 0.000 0.899 9 L HN 0.182 nan 8.230 nan 0.000 0.433 10 A N -0.346 122.392 122.820 -0.137 0.000 1.940 10 A HA -0.145 4.175 4.320 0.000 0.000 0.219 10 A C 2.328 179.836 177.584 -0.127 0.000 1.176 10 A CA 1.846 53.817 52.037 -0.111 0.000 0.631 10 A CB -0.731 18.229 19.000 -0.066 0.000 0.814 10 A HN 0.215 nan 8.150 nan 0.000 0.446 11 V N -0.128 119.709 119.914 -0.129 0.000 2.488 11 V HA -0.189 3.931 4.120 0.000 0.000 0.246 11 V C 2.367 178.321 176.094 -0.233 0.000 1.046 11 V CA 1.688 63.928 62.300 -0.099 0.000 1.053 11 V CB -0.583 31.255 31.823 0.025 0.000 0.679 11 V HN 0.559 nan 8.190 nan 0.000 0.458 12 I N 0.300 120.572 120.570 -0.497 0.000 2.179 12 I HA -0.271 3.899 4.170 0.000 0.000 0.242 12 I C 2.601 178.460 176.117 -0.431 0.000 1.088 12 I CA 2.077 62.946 61.300 -0.718 0.000 1.357 12 I CB -0.347 37.096 38.000 -0.929 0.000 1.051 12 I HN 0.403 nan 8.210 nan 0.000 0.409 13 E N 1.435 121.437 120.200 -0.331 0.000 2.077 13 E HA -0.261 4.089 4.350 0.000 0.000 0.193 13 E C 2.243 178.698 176.600 -0.242 0.000 0.989 13 E CA 1.376 57.615 56.400 -0.267 0.000 0.800 13 E CB -0.062 29.527 29.700 -0.185 0.000 0.746 13 E HN 0.479 nan 8.360 nan 0.000 0.452 14 A N 1.209 123.918 122.820 -0.185 0.000 1.933 14 A HA -0.110 4.210 4.320 0.000 0.000 0.218 14 A C 2.422 179.913 177.584 -0.154 0.000 1.175 14 A CA 1.819 53.773 52.037 -0.139 0.000 0.628 14 A CB -0.818 18.131 19.000 -0.085 0.000 0.814 14 A HN 0.447 nan 8.150 nan 0.000 0.444 15 A N -0.120 122.602 122.820 -0.163 0.000 1.902 15 A HA 0.141 4.462 4.320 0.000 0.000 0.217 15 A C 2.512 179.944 177.584 -0.253 0.000 1.181 15 A CA 2.152 54.104 52.037 -0.141 0.000 0.623 15 A CB -1.016 17.949 19.000 -0.059 0.000 0.818 15 A HN 1.055 nan 8.150 nan 0.000 0.443 16 A N -0.099 122.450 122.820 -0.452 0.000 1.902 16 A HA -0.068 4.252 4.320 0.000 0.000 0.217 16 A C 2.107 179.365 177.584 -0.543 0.000 1.181 16 A CA 1.509 53.026 52.037 -0.867 0.000 0.623 16 A CB -0.604 17.654 19.000 -1.237 0.000 0.818 16 A HN 0.494 nan 8.150 nan 0.000 0.443 17 I N -0.180 120.140 120.570 -0.417 0.000 2.361 17 I HA -0.264 3.906 4.170 0.000 0.000 0.251 17 I C 2.915 178.881 176.117 -0.253 0.000 1.133 17 I CA 0.821 61.878 61.300 -0.405 0.000 1.413 17 I CB -0.326 37.482 38.000 -0.320 0.000 1.073 17 I HN 0.370 nan 8.210 nan 0.000 0.424 18 A N 0.511 123.232 122.820 -0.166 0.000 1.948 18 A HA -0.304 4.016 4.320 0.000 0.000 0.220 18 A C 2.275 179.818 177.584 -0.068 0.000 1.177 18 A CA 1.817 53.796 52.037 -0.096 0.000 0.636 18 A CB -1.004 17.956 19.000 -0.066 0.000 0.815 18 A HN 0.544 nan 8.150 nan 0.000 0.449 19 Y N 0.460 120.668 120.300 -0.154 0.000 2.089 19 Y HA -0.158 4.392 4.550 0.000 0.000 0.282 19 Y C 1.986 177.865 175.900 -0.034 0.000 1.139 19 Y CA 1.962 60.004 58.100 -0.098 0.000 1.123 19 Y CB -0.452 37.975 38.460 -0.055 0.000 0.980 19 Y HN 0.205 nan 8.280 nan 0.000 0.493 20 L N -0.140 121.026 121.223 -0.095 0.000 2.042 20 L HA -0.251 4.089 4.340 0.000 0.000 0.210 20 L C 2.607 179.408 176.870 -0.116 0.000 1.076 20 L CA 2.083 56.836 54.840 -0.144 0.000 0.749 20 L CB -1.196 40.704 42.059 -0.265 0.000 0.893 20 L HN 0.440 nan 8.230 nan 0.000 0.432 21 T N -2.822 111.650 114.554 -0.135 0.000 2.812 21 T HA -0.058 4.292 4.350 0.000 0.000 0.264 21 T C 1.969 176.619 174.700 -0.084 0.000 1.042 21 T CA 0.821 62.894 62.100 -0.045 0.000 1.140 21 T CB -0.364 68.487 68.868 -0.028 0.000 0.870 21 T HN 0.294 nan 8.240 nan 0.000 0.445 22 A N 0.816 123.550 122.820 -0.143 0.000 1.898 22 A HA 0.131 4.451 4.320 0.000 0.000 0.216 22 A C 2.050 179.498 177.584 -0.227 0.000 1.181 22 A CA 1.250 53.183 52.037 -0.174 0.000 0.620 22 A CB -1.158 17.743 19.000 -0.164 0.000 0.819 22 A HN 0.498 nan 8.150 nan 0.000 0.442 23 F N 1.172 120.862 119.950 -0.434 0.000 2.134 23 F HA -0.191 4.337 4.527 0.001 0.000 0.299 23 F C 1.939 177.661 175.800 -0.130 0.000 1.097 23 F CA 2.048 59.856 58.000 -0.321 0.000 1.264 23 F CB -0.227 38.423 39.000 -0.583 0.000 1.001 23 F HN 0.316 nan 8.300 nan 0.000 0.479 24 N N 0.095 118.801 118.700 0.010 0.000 2.457 24 N HA -0.063 4.677 4.740 0.000 0.000 0.180 24 N C 1.482 176.937 175.510 -0.092 0.000 1.050 24 N CA 0.673 53.740 53.050 0.028 0.000 0.906 24 N CB -0.107 38.467 38.487 0.144 0.000 0.968 24 N HN 0.222 nan 8.380 nan 0.000 0.445 25 R N -0.060 120.344 120.500 -0.160 0.000 2.313 25 R HA 0.225 4.565 4.340 0.000 0.000 0.199 25 R C 0.501 176.582 176.300 -0.365 0.000 0.958 25 R CA 0.566 56.547 56.100 -0.198 0.000 1.047 25 R CB 0.083 30.289 30.300 -0.156 0.000 0.955 25 R HN 0.153 nan 8.270 nan 0.000 0.481 26 A N 2.226 124.670 122.820 -0.626 0.000 2.783 26 A HA -0.189 4.131 4.320 0.000 0.000 0.292 26 A C -0.206 176.889 177.584 -0.816 0.000 1.495 26 A CA 1.041 52.319 52.037 -1.264 0.000 0.787 26 A CB -1.608 16.684 19.000 -1.181 0.000 1.017 26 A HN 0.394 nan 8.150 nan 0.000 0.516 27 D N -0.186 119.923 120.400 -0.484 0.000 2.456 27 D HA 0.511 5.152 4.640 0.000 0.000 0.219 27 D C 1.118 177.300 176.300 -0.195 0.000 1.126 27 D CA -0.294 53.542 54.000 -0.273 0.000 0.890 27 D CB 0.038 40.725 40.800 -0.189 0.000 1.025 27 D HN 0.423 nan 8.370 nan 0.000 0.511 28 I N 4.170 124.662 120.570 -0.129 0.000 2.252 28 I HA -0.105 4.066 4.170 0.000 0.000 0.245 28 I C -0.715 175.398 176.117 -0.007 0.000 1.102 28 I CA 0.488 61.783 61.300 -0.008 0.000 1.385 28 I CB -1.016 37.049 38.000 0.108 0.000 1.064 28 I HN 0.312 nan 8.210 nan 0.000 0.414 29 P HA -0.156 nan 4.420 nan 0.000 0.215 29 P C 1.534 178.832 177.300 -0.003 0.000 1.153 29 P CA 1.746 64.848 63.100 0.004 0.000 0.853 29 P CB -0.008 31.689 31.700 -0.004 0.000 0.788 30 A N -0.637 122.163 122.820 -0.034 0.000 1.902 30 A HA -0.150 4.170 4.320 0.000 0.000 0.217 30 A C 2.351 179.922 177.584 -0.022 0.000 1.181 30 A CA 1.701 53.717 52.037 -0.035 0.000 0.623 30 A CB -1.701 17.260 19.000 -0.065 0.000 0.818 30 A HN 0.022 nan 8.150 nan 0.000 0.443 31 V N 0.474 120.357 119.914 -0.053 0.000 2.261 31 V HA -0.254 3.867 4.120 0.000 0.000 0.246 31 V C 2.430 178.606 176.094 0.137 0.000 1.047 31 V CA 1.891 64.172 62.300 -0.031 0.000 1.015 31 V CB -0.649 31.024 31.823 -0.250 0.000 0.642 31 V HN 0.512 nan 8.190 nan 0.000 0.446 32 I N 0.747 121.385 120.570 0.113 0.000 2.264 32 I HA -0.221 3.949 4.170 0.000 0.000 0.248 32 I C 2.586 178.829 176.117 0.210 0.000 1.111 32 I CA 1.917 63.338 61.300 0.201 0.000 1.382 32 I CB -1.693 36.376 38.000 0.115 0.000 1.060 32 I HN 0.314 nan 8.210 nan 0.000 0.418 33 A N 0.281 123.172 122.820 0.119 0.000 2.121 33 A HA -0.157 4.163 4.320 0.000 0.000 0.218 33 A C 2.284 179.917 177.584 0.083 0.000 1.154 33 A CA 1.851 53.939 52.037 0.085 0.000 0.679 33 A CB -0.997 18.027 19.000 0.040 0.000 0.795 33 A HN 0.560 nan 8.150 nan 0.000 0.458 34 T N -3.877 110.730 114.554 0.087 0.000 3.055 34 T HA 0.064 4.415 4.350 0.000 0.000 0.265 34 T C 0.513 175.194 174.700 -0.031 0.000 1.111 34 T CA 0.294 62.400 62.100 0.011 0.000 1.118 34 T CB -0.453 68.405 68.868 -0.016 0.000 0.909 34 T HN 0.313 nan 8.240 nan 0.000 0.501 35 Y N 2.884 123.217 120.300 0.055 0.000 2.335 35 Y HA 0.429 4.979 4.550 0.000 0.000 0.323 35 Y C 1.430 177.355 175.900 0.041 0.000 1.224 35 Y CA -0.874 57.258 58.100 0.054 0.000 1.241 35 Y CB 0.974 39.475 38.460 0.068 0.000 1.235 35 Y HN 0.139 nan 8.280 nan 0.000 0.492 36 T N -1.949 112.738 114.554 0.221 0.000 2.802 36 T HA 0.007 4.357 4.350 0.000 0.000 0.305 36 T C 0.636 175.418 174.700 0.136 0.000 1.053 36 T CA -0.584 61.593 62.100 0.128 0.000 1.058 36 T CB 0.623 69.550 68.868 0.097 0.000 0.988 36 T HN 0.560 nan 8.240 nan 0.000 0.539 37 D N 0.738 121.188 120.400 0.082 0.000 2.178 37 D HA -0.073 4.567 4.640 0.000 0.000 0.201 37 D C 1.429 177.766 176.300 0.061 0.000 0.980 37 D CA 1.339 55.377 54.000 0.065 0.000 0.842 37 D CB -0.211 40.614 40.800 0.042 0.000 0.948 37 D HN 0.869 nan 8.370 nan 0.000 0.472 38 D N -0.216 120.227 120.400 0.073 0.000 2.395 38 D HA 0.099 4.740 4.640 0.000 0.000 0.226 38 D C 0.883 177.238 176.300 0.091 0.000 1.146 38 D CA -0.365 53.677 54.000 0.070 0.000 0.830 38 D CB -0.670 40.173 40.800 0.072 0.000 0.958 38 D HN -0.057 nan 8.370 nan 0.000 0.501 39 G N -0.069 108.801 108.800 0.116 0.000 2.491 39 G HA2 0.382 4.342 3.960 0.000 0.000 0.238 39 G HA3 0.382 4.342 3.960 0.000 0.000 0.238 39 G C -0.231 174.706 174.900 0.062 0.000 1.277 39 G CA -0.262 44.947 45.100 0.182 0.000 0.851 39 G HN 0.139 nan 8.290 nan 0.000 0.573 40 V N 2.659 122.650 119.914 0.128 0.000 2.540 40 V HA 0.525 4.646 4.120 0.000 0.000 0.302 40 V C 0.031 176.194 176.094 0.116 0.000 1.035 40 V CA -0.753 61.583 62.300 0.060 0.000 0.873 40 V CB 1.254 33.116 31.823 0.066 0.000 0.992 40 V HN 0.778 nan 8.190 nan 0.000 0.428 44 P HA 0.462 nan 4.420 nan 0.000 0.279 44 P C 0.952 178.272 177.300 0.033 0.000 1.239 44 P CA 1.227 64.349 63.100 0.036 0.000 0.789 44 P CB 1.372 33.118 31.700 0.077 0.000 0.933 45 G N 1.567 110.375 108.800 0.015 0.000 2.179 45 G HA2 -0.254 3.707 3.960 0.000 0.000 0.260 45 G HA3 -0.254 3.707 3.960 0.000 0.000 0.260 45 G C 0.182 175.082 174.900 -0.001 0.000 0.977 45 G CA -0.156 44.951 45.100 0.012 0.000 0.641 45 G HN 0.630 nan 8.290 nan 0.000 0.533 46 R N 0.276 120.769 120.500 -0.012 0.000 2.725 46 R HA 0.549 4.889 4.340 0.000 0.000 0.277 46 R C -2.448 173.834 176.300 -0.030 0.000 0.987 46 R CA -1.531 54.555 56.100 -0.024 0.000 0.901 46 R CB 2.230 32.507 30.300 -0.038 0.000 1.207 46 R HN 0.148 nan 8.270 nan 0.000 0.463 47 P HA 0.219 nan 4.420 nan 0.000 0.276 47 P C -0.814 176.464 177.300 -0.037 0.000 1.261 47 P CA -0.596 62.486 63.100 -0.029 0.000 0.800 47 P CB 0.493 32.179 31.700 -0.023 0.000 1.066 48 A N 0.464 123.264 122.820 -0.033 0.000 2.531 48 A HA 0.413 4.733 4.320 0.000 0.000 0.236 48 A C 0.460 178.019 177.584 -0.041 0.000 1.062 48 A CA 0.244 52.259 52.037 -0.036 0.000 0.760 48 A CB -0.777 18.209 19.000 -0.024 0.000 0.995 48 A HN 0.649 nan 8.150 nan 0.000 0.501 49 A N 2.312 125.097 122.820 -0.057 0.000 2.271 49 A HA 0.585 4.905 4.320 0.000 0.000 0.317 49 A C -0.516 177.030 177.584 -0.063 0.000 1.245 49 A CA -0.428 51.568 52.037 -0.068 0.000 0.857 49 A CB 0.636 19.573 19.000 -0.106 0.000 1.175 49 A HN 1.107 nan 8.150 nan 0.000 0.512 50 V N 2.590 122.478 119.914 -0.043 0.000 2.350 50 V HA 0.753 4.873 4.120 0.000 0.000 0.285 50 V C 0.614 176.693 176.094 -0.024 0.000 1.014 50 V CA 0.588 62.873 62.300 -0.026 0.000 0.831 50 V CB 0.339 32.158 31.823 -0.006 0.000 1.000 50 V HN 2.001 nan 8.190 nan 0.000 0.433 51 G N 4.523 113.305 108.800 -0.031 0.000 2.663 51 G HA2 -0.137 3.823 3.960 0.000 0.000 0.686 51 G HA3 -0.137 3.823 3.960 0.000 0.000 0.686 51 G C 0.109 174.987 174.900 -0.037 0.000 1.246 51 G CA -0.153 44.937 45.100 -0.017 0.000 0.795 51 G HN 0.611 nan 8.290 nan 0.000 0.627 52 K N -0.262 120.131 120.400 -0.011 0.000 2.147 52 K HA -0.078 4.243 4.320 0.000 0.000 0.205 52 K C 1.846 178.453 176.600 0.012 0.000 1.049 52 K CA 1.696 57.983 56.287 -0.001 0.000 0.936 52 K CB -0.079 32.441 32.500 0.034 0.000 0.722 52 K HN 0.511 nan 8.250 nan 0.000 0.446 53 D N 1.054 121.461 120.400 0.012 0.000 2.084 53 D HA -0.141 4.499 4.640 0.000 0.000 0.194 53 D C 1.723 178.031 176.300 0.013 0.000 0.990 53 D CA 1.204 55.214 54.000 0.017 0.000 0.826 53 D CB -0.102 40.707 40.800 0.014 0.000 0.971 53 D HN 0.255 nan 8.370 nan 0.000 0.453 54 E N 0.135 120.332 120.200 -0.005 0.000 2.110 54 E HA -0.106 4.244 4.350 0.000 0.000 0.193 54 E C 2.364 178.949 176.600 -0.025 0.000 0.988 54 E CA 0.318 56.709 56.400 -0.016 0.000 0.804 54 E CB -0.037 29.645 29.700 -0.029 0.000 0.745 54 E HN 0.258 nan 8.360 nan 0.000 0.458 55 L N 0.582 121.784 121.223 -0.035 0.000 1.994 55 L HA -0.196 4.144 4.340 0.000 0.000 0.208 55 L C 2.641 179.602 176.870 0.152 0.000 1.071 55 L CA 1.100 55.931 54.840 -0.014 0.000 0.745 55 L CB -0.518 41.471 42.059 -0.117 0.000 0.892 55 L HN 0.135 nan 8.230 nan 0.000 0.431 56 A N 0.238 123.139 122.820 0.136 0.000 1.892 56 A HA -0.312 4.008 4.320 0.000 0.000 0.218 56 A C 2.397 180.066 177.584 0.141 0.000 1.188 56 A CA 2.507 54.643 52.037 0.165 0.000 0.631 56 A CB -1.051 18.010 19.000 0.101 0.000 0.822 56 A HN 0.467 nan 8.150 nan 0.000 0.447 57 E N -0.845 119.400 120.200 0.075 0.000 2.077 57 E HA -0.067 4.283 4.350 0.000 0.000 0.193 57 E C 2.078 178.698 176.600 0.033 0.000 0.989 57 E CA 1.636 58.065 56.400 0.049 0.000 0.800 57 E CB -1.129 28.585 29.700 0.023 0.000 0.746 57 E HN 0.422 nan 8.360 nan 0.000 0.452 58 V N -0.467 119.441 119.914 -0.011 0.000 2.307 58 V HA -0.189 3.931 4.120 0.000 0.000 0.245 58 V C 2.443 178.470 176.094 -0.111 0.000 1.045 58 V CA 1.711 63.951 62.300 -0.100 0.000 1.024 58 V CB -0.652 31.039 31.823 -0.220 0.000 0.651 58 V HN 0.675 nan 8.190 nan 0.000 0.449 59 Y N -0.959 119.352 120.300 0.018 0.000 2.293 59 Y HA -0.148 4.403 4.550 0.000 0.000 0.291 59 Y C 2.132 178.049 175.900 0.029 0.000 1.137 59 Y CA 1.086 59.177 58.100 -0.014 0.000 1.202 59 Y CB -0.415 38.134 38.460 0.149 0.000 0.990 59 Y HN 0.150 nan 8.280 nan 0.000 0.537 60 L N -0.702 120.665 121.223 0.240 0.000 2.017 60 L HA -0.205 4.135 4.340 0.000 0.000 0.208 60 L C 2.643 179.593 176.870 0.134 0.000 1.073 60 L CA 2.099 57.061 54.840 0.204 0.000 0.745 60 L CB -1.292 40.852 42.059 0.142 0.000 0.894 60 L HN 0.226 nan 8.230 nan 0.000 0.432 61 S N -1.596 114.145 115.700 0.069 0.000 2.382 61 S HA -0.134 4.337 4.470 0.000 0.000 0.228 61 S C 2.006 176.620 174.600 0.023 0.000 1.027 61 S CA 1.411 59.635 58.200 0.038 0.000 0.991 61 S CB -0.329 62.879 63.200 0.012 0.000 0.823 61 S HN 0.261 nan 8.310 nan 0.000 0.469 62 V N 0.922 120.813 119.914 -0.038 0.000 2.261 62 V HA -0.082 4.039 4.120 0.000 0.000 0.246 62 V C 2.131 178.211 176.094 -0.022 0.000 1.047 62 V CA 1.897 64.152 62.300 -0.076 0.000 1.015 62 V CB -0.917 30.773 31.823 -0.222 0.000 0.642 62 V HN 0.516 nan 8.190 nan 0.000 0.446 63 F N 0.321 120.362 119.950 0.153 0.000 2.456 63 F HA 0.012 4.539 4.527 0.000 0.000 0.298 63 F C 2.335 178.163 175.800 0.047 0.000 1.104 63 F CA 0.648 58.701 58.000 0.088 0.000 1.435 63 F CB -0.625 38.398 39.000 0.039 0.000 1.078 63 F HN 0.225 nan 8.300 nan 0.000 0.546 64 E N -0.423 119.896 120.200 0.197 0.000 2.106 64 E HA -0.127 4.223 4.350 0.000 0.000 0.192 64 E C 1.977 178.622 176.600 0.074 0.000 0.984 64 E CA 1.728 58.196 56.400 0.113 0.000 0.806 64 E CB -0.142 29.608 29.700 0.084 0.000 0.750 64 E HN 0.281 nan 8.360 nan 0.000 0.458 65 T N 0.025 114.616 114.554 0.062 0.000 2.937 65 T HA 0.056 4.406 4.350 0.000 0.000 0.260 65 T C 0.518 175.217 174.700 -0.002 0.000 1.051 65 T CA 0.422 62.539 62.100 0.028 0.000 1.141 65 T CB 0.504 69.387 68.868 0.024 0.000 0.879 65 T HN -0.137 nan 8.240 nan 0.000 0.459 66 V N 0.476 120.384 119.914 -0.010 0.000 2.841 66 V HA 0.700 4.821 4.120 0.000 0.000 0.310 66 V C -0.095 175.924 176.094 -0.125 0.000 1.090 66 V CA -1.119 61.093 62.300 -0.147 0.000 0.930 66 V CB 1.960 33.588 31.823 -0.324 0.000 1.014 66 V HN 0.352 nan 8.190 nan 0.000 0.425 67 G N 2.686 111.379 108.800 -0.179 0.000 2.368 67 G HA2 0.670 4.630 3.960 0.000 0.000 0.320 67 G HA3 0.670 4.630 3.960 0.000 0.000 0.320 67 G C -1.244 173.549 174.900 -0.178 0.000 1.158 67 G CA -0.237 44.822 45.100 -0.069 0.000 0.912 67 G HN 0.365 nan 8.290 nan 0.000 0.456 68 F N 1.402 121.433 119.950 0.134 0.000 2.443 68 F HA 0.455 4.982 4.527 0.000 0.000 0.335 68 F C 0.319 176.191 175.800 0.122 0.000 1.104 68 F CA -0.608 57.489 58.000 0.161 0.000 1.013 68 F CB 2.393 41.544 39.000 0.253 0.000 1.136 68 F HN 0.403 nan 8.300 nan 0.000 0.470 72 Y N -0.119 120.235 120.300 0.091 0.000 2.496 72 Y HA 0.888 5.438 4.550 0.000 0.000 0.331 72 Y C -0.151 175.796 175.900 0.078 0.000 1.140 72 Y CA -0.895 57.264 58.100 0.098 0.000 1.166 72 Y CB 1.273 39.797 38.460 0.107 0.000 1.249 72 Y HN 0.655 nan 8.280 nan 0.000 0.479 73 E N 2.466 122.829 120.200 0.271 0.000 2.275 73 E HA 0.380 4.730 4.350 0.000 0.000 0.270 73 E C -1.320 175.431 176.600 0.252 0.000 0.882 73 E CA -0.983 55.524 56.400 0.178 0.000 0.758 73 E CB 2.205 31.966 29.700 0.101 0.000 1.195 73 E HN 0.505 nan 8.360 nan 0.000 0.419 74 I N 3.605 124.306 120.570 0.219 0.000 2.371 74 I HA 0.098 4.269 4.170 0.000 0.000 0.290 74 I C 1.074 177.250 176.117 0.098 0.000 1.028 74 I CA -0.024 61.366 61.300 0.149 0.000 1.345 74 I CB 0.803 38.864 38.000 0.102 0.000 1.407 74 I HN 0.485 nan 8.210 nan 0.000 0.501 75 K N 4.769 125.229 120.400 0.100 0.000 2.287 75 K HA 0.151 4.471 4.320 0.000 0.000 0.199 75 K C 0.164 176.803 176.600 0.066 0.000 1.061 75 K CA 0.559 56.896 56.287 0.084 0.000 0.976 75 K CB 0.784 33.343 32.500 0.100 0.000 0.898 75 K HN 0.773 nan 8.250 nan 0.000 0.492 76 E N -0.489 119.751 120.200 0.066 0.000 2.375 76 E HA 0.397 4.747 4.350 0.000 0.000 0.280 76 E C -1.263 175.309 176.600 -0.047 0.000 0.972 76 E CA -0.872 55.542 56.400 0.023 0.000 0.782 76 E CB 1.952 31.693 29.700 0.070 0.000 1.229 76 E HN -0.275 nan 8.360 nan 0.000 0.439 77 V N 1.731 121.561 119.914 -0.140 0.000 2.409 77 V HA 0.457 4.577 4.120 0.000 0.000 0.290 77 V C -0.845 175.034 176.094 -0.358 0.000 1.017 77 V CA -0.705 61.445 62.300 -0.250 0.000 0.841 77 V CB 1.464 33.160 31.823 -0.211 0.000 1.003 77 V HN 0.599 nan 8.190 nan 0.000 0.426 78 V N 4.524 124.065 119.914 -0.621 0.000 2.577 78 V HA 0.472 4.593 4.120 0.000 0.000 0.303 78 V C -0.333 175.445 176.094 -0.526 0.000 1.042 78 V CA -0.616 61.295 62.300 -0.648 0.000 0.872 78 V CB 1.903 33.150 31.823 -0.961 0.000 0.998 78 V HN 0.931 nan 8.190 nan 0.000 0.423 79 Q N 2.030 121.661 119.800 -0.282 0.000 2.303 79 Q HA 0.374 4.714 4.340 0.000 0.000 0.257 79 Q C 0.848 176.841 176.000 -0.010 0.000 0.941 79 Q CA -0.003 55.717 55.803 -0.139 0.000 0.931 79 Q CB 1.692 30.367 28.738 -0.105 0.000 1.215 79 Q HN 0.973 nan 8.270 nan 0.000 0.437 80 T N -0.584 114.038 114.554 0.113 0.000 3.037 80 T HA 0.193 4.543 4.350 0.000 0.000 0.252 80 T C 0.570 175.375 174.700 0.174 0.000 1.073 80 T CA 0.554 62.749 62.100 0.159 0.000 1.091 80 T CB 0.203 69.212 68.868 0.236 0.000 0.935 80 T HN 0.530 nan 8.240 nan 0.000 0.488 81 S N -0.849 114.994 115.700 0.239 0.000 2.661 81 S HA 0.740 5.211 4.470 0.000 0.000 0.268 81 S C 1.257 176.015 174.600 0.263 0.000 1.162 81 S CA -0.387 57.952 58.200 0.230 0.000 0.817 81 S CB 0.832 64.184 63.200 0.253 0.000 1.141 81 S HN 0.292 nan 8.310 nan 0.000 0.477 82 A N 0.614 123.555 122.820 0.201 0.000 1.917 82 A HA -0.054 4.267 4.320 0.000 0.000 0.219 82 A C 1.238 178.914 177.584 0.152 0.000 1.182 82 A CA 2.213 54.345 52.037 0.160 0.000 0.633 82 A CB -0.915 18.137 19.000 0.087 0.000 0.819 82 A HN 0.784 nan 8.150 nan 0.000 0.448 83 D N -3.482 116.989 120.400 0.119 0.000 2.431 83 D HA 0.204 4.844 4.640 0.000 0.000 0.213 83 D C -0.750 175.379 176.300 -0.285 0.000 1.130 83 D CA 0.053 53.918 54.000 -0.225 0.000 0.834 83 D CB 0.201 40.826 40.800 -0.291 0.000 0.985 83 D HN 0.567 nan 8.370 nan 0.000 0.504 84 W N 0.786 122.301 121.300 0.359 0.000 2.936 84 W HA 0.675 5.335 4.660 0.000 0.000 0.338 84 W C -0.435 176.295 176.519 0.353 0.000 1.121 84 W CA -0.731 56.850 57.345 0.393 0.000 1.209 84 W CB 1.758 31.350 29.460 0.220 0.000 1.420 84 W HN -0.221 nan 8.180 nan 0.000 0.516 85 A N 2.122 125.251 122.820 0.515 0.000 2.599 85 A HA 0.892 5.212 4.320 0.000 0.000 0.290 85 A C -1.923 175.821 177.584 0.267 0.000 1.101 85 A CA -0.768 51.355 52.037 0.144 0.000 0.674 85 A CB 1.087 19.883 19.000 -0.341 0.000 1.277 85 A HN 0.861 nan 8.150 nan 0.000 0.419 86 F N -1.179 118.807 119.950 0.059 0.000 2.613 86 F HA 0.889 5.416 4.527 0.000 0.000 0.314 86 F C -1.173 174.641 175.800 0.025 0.000 1.075 86 F CA -1.226 56.824 58.000 0.084 0.000 0.945 86 F CB 1.520 40.585 39.000 0.109 0.000 1.310 86 F HN 0.421 nan 8.300 nan 0.000 0.467 87 V N 1.923 122.012 119.914 0.291 0.000 2.841 87 V HA 0.609 4.730 4.120 0.000 0.000 0.310 87 V C -0.968 175.355 176.094 0.382 0.000 1.090 87 V CA -0.849 61.547 62.300 0.160 0.000 0.930 87 V CB 2.083 33.850 31.823 -0.092 0.000 1.014 87 V HN 0.919 nan 8.190 nan 0.000 0.425 88 R N 2.300 122.973 120.500 0.287 0.000 2.480 88 R HA 0.762 5.102 4.340 0.000 0.000 0.306 88 R C -0.366 176.072 176.300 0.231 0.000 0.958 88 R CA -0.080 56.183 56.100 0.272 0.000 0.861 88 R CB 1.812 32.244 30.300 0.220 0.000 1.171 88 R HN 0.980 nan 8.270 nan 0.000 0.445 89 S N 2.036 117.897 115.700 0.269 0.000 2.704 89 S HA 0.918 5.388 4.470 0.000 0.000 0.296 89 S C -1.133 173.591 174.600 0.207 0.000 1.138 89 S CA -0.878 57.476 58.200 0.257 0.000 0.875 89 S CB 2.132 65.544 63.200 0.354 0.000 1.151 89 S HN 0.682 nan 8.310 nan 0.000 0.500 90 A N 0.926 123.872 122.820 0.209 0.000 2.486 90 A HA 0.852 5.172 4.320 0.000 0.000 0.300 90 A C -0.348 177.367 177.584 0.218 0.000 1.048 90 A CA -0.676 51.470 52.037 0.182 0.000 0.696 90 A CB 1.410 20.491 19.000 0.135 0.000 1.278 90 A HN 1.423 nan 8.150 nan 0.000 0.405 91 T N -0.539 114.149 114.554 0.225 0.000 2.876 91 T HA 0.791 5.141 4.350 0.000 0.000 0.289 91 T C -0.719 174.124 174.700 0.238 0.000 1.014 91 T CA -0.505 61.737 62.100 0.237 0.000 0.986 91 T CB 1.647 70.648 68.868 0.221 0.000 1.021 91 T HN 1.039 nan 8.240 nan 0.000 0.458 92 E N 0.970 121.293 120.200 0.205 0.000 2.390 92 E HA 0.743 5.093 4.350 0.000 0.000 0.277 92 E C -0.191 176.518 176.600 0.181 0.000 0.939 92 E CA -1.153 55.363 56.400 0.193 0.000 0.769 92 E CB 1.570 31.350 29.700 0.133 0.000 1.251 92 E HN 1.113 nan 8.360 nan 0.000 0.450 93 G N 0.938 109.849 108.800 0.185 0.000 2.534 93 G HA2 0.271 4.231 3.960 0.000 0.000 0.142 93 G HA3 0.271 4.231 3.960 0.000 0.000 0.142 93 G C -0.775 174.227 174.900 0.169 0.000 1.178 93 G CA -0.061 45.137 45.100 0.163 0.000 1.037 93 G HN 1.045 nan 8.290 nan 0.000 0.474 94 T N -1.851 112.804 114.554 0.169 0.000 2.942 94 T HA 0.778 5.128 4.350 0.000 0.000 0.289 94 T C -0.852 173.937 174.700 0.149 0.000 1.044 94 T CA -0.335 61.846 62.100 0.136 0.000 1.023 94 T CB 2.781 71.699 68.868 0.084 0.000 1.123 94 T HN 0.667 nan 8.240 nan 0.000 0.512 95 E N 0.283 120.525 120.200 0.069 0.000 2.241 95 E HA 0.469 4.820 4.350 0.000 0.000 0.263 95 E C -1.291 175.260 176.600 -0.081 0.000 0.882 95 E CA -0.703 55.656 56.400 -0.069 0.000 0.769 95 E CB 1.658 31.338 29.700 -0.034 0.000 1.185 95 E HN 0.729 nan 8.360 nan 0.000 0.415 96 T N 3.743 118.222 114.554 -0.124 0.000 2.758 96 T HA 0.215 4.565 4.350 0.000 0.000 0.285 96 T C -0.164 174.477 174.700 -0.098 0.000 0.981 96 T CA -0.725 61.329 62.100 -0.077 0.000 0.965 96 T CB 0.689 69.531 68.868 -0.043 0.000 0.927 96 T HN 0.363 nan 8.240 nan 0.000 0.448 97 N N 2.789 121.451 118.700 -0.063 0.000 2.475 97 N HA 0.076 4.816 4.740 0.000 0.000 0.267 97 N C 0.869 176.360 175.510 -0.031 0.000 1.169 97 N CA -0.019 53.002 53.050 -0.049 0.000 0.947 97 N CB 0.797 39.267 38.487 -0.028 0.000 1.061 97 N HN 0.528 nan 8.380 nan 0.000 0.466 98 K N 2.703 123.089 120.400 -0.024 0.000 2.228 98 K HA -0.006 4.314 4.320 0.000 0.000 0.202 98 K C 1.670 178.268 176.600 -0.003 0.000 1.051 98 K CA 0.790 57.071 56.287 -0.010 0.000 0.960 98 K CB 0.124 32.625 32.500 0.002 0.000 0.743 98 K HN 0.614 nan 8.250 nan 0.000 0.458 99 A N 1.193 124.012 122.820 -0.003 0.000 1.832 99 A HA -0.161 4.159 4.320 0.000 0.000 0.214 99 A C 2.295 179.878 177.584 -0.001 0.000 1.200 99 A CA 2.307 54.345 52.037 0.000 0.000 0.610 99 A CB -1.131 17.870 19.000 0.002 0.000 0.842 99 A HN 0.419 nan 8.150 nan 0.000 0.444 100 T N -4.400 110.152 114.554 -0.004 0.000 2.985 100 T HA 0.351 4.702 4.350 0.000 0.000 0.266 100 T C 1.581 176.278 174.700 -0.004 0.000 1.076 100 T CA 1.356 63.454 62.100 -0.003 0.000 1.135 100 T CB -0.082 68.784 68.868 -0.003 0.000 0.890 100 T HN 1.859 nan 8.240 nan 0.000 0.480 101 G N 0.591 109.387 108.800 -0.007 0.000 2.199 101 G HA2 -0.240 3.721 3.960 0.000 0.000 0.254 101 G HA3 -0.240 3.721 3.960 0.000 0.000 0.254 101 G C 0.140 175.036 174.900 -0.007 0.000 0.982 101 G CA -0.006 45.090 45.100 -0.007 0.000 0.632 101 G HN 0.742 nan 8.290 nan 0.000 0.529 102 V N 1.694 121.603 119.914 -0.007 0.000 2.485 102 V HA 0.360 4.480 4.120 0.000 0.000 0.287 102 V C 0.970 177.060 176.094 -0.008 0.000 1.022 102 V CA -0.055 62.242 62.300 -0.005 0.000 1.067 102 V CB 1.442 33.263 31.823 -0.003 0.000 0.967 102 V HN 0.301 nan 8.190 nan 0.000 0.479 103 V N 5.692 125.605 119.914 -0.001 0.000 2.383 103 V HA 0.540 4.661 4.120 0.000 0.000 0.275 103 V C 0.441 176.542 176.094 0.011 0.000 1.036 103 V CA -0.213 62.088 62.300 0.003 0.000 0.889 103 V CB 1.472 33.301 31.823 0.010 0.000 0.985 103 V HN 1.046 nan 8.190 nan 0.000 0.459 104 T N 3.770 118.333 114.554 0.016 0.000 2.907 104 T HA 0.654 5.004 4.350 0.000 0.000 0.292 104 T C -3.001 171.728 174.700 0.049 0.000 1.043 104 T CA -2.368 59.748 62.100 0.027 0.000 1.003 104 T CB 2.440 71.321 68.868 0.022 0.000 1.084 104 T HN 0.415 nan 8.240 nan 0.000 0.483 105 P HA 0.481 nan 4.420 nan 0.000 0.271 105 P C -1.092 176.263 177.300 0.091 0.000 1.218 105 P CA -0.289 62.853 63.100 0.070 0.000 0.780 105 P CB 0.598 32.329 31.700 0.050 0.000 0.901 106 A N 1.385 124.288 122.820 0.140 0.000 2.488 106 A HA 0.733 5.053 4.320 0.000 0.000 0.298 106 A C -1.333 176.378 177.584 0.211 0.000 1.044 106 A CA -0.525 51.628 52.037 0.193 0.000 0.693 106 A CB 1.571 20.799 19.000 0.380 0.000 1.272 106 A HN 0.583 nan 8.150 nan 0.000 0.402 107 A N 1.372 124.246 122.820 0.090 0.000 2.455 107 A HA 0.843 5.164 4.320 0.000 0.000 0.300 107 A C -1.632 175.922 177.584 -0.050 0.000 1.040 107 A CA -0.351 51.753 52.037 0.111 0.000 0.697 107 A CB 0.884 19.915 19.000 0.052 0.000 1.265 107 A HN 0.953 nan 8.150 nan 0.000 0.407 108 Y N 0.273 120.616 120.300 0.070 0.000 2.605 108 Y HA 0.642 5.192 4.550 0.000 0.000 0.343 108 Y C 0.120 176.037 175.900 0.028 0.000 1.036 108 Y CA -0.599 57.522 58.100 0.035 0.000 1.065 108 Y CB 2.153 40.622 38.460 0.014 0.000 1.288 108 Y HN 0.773 nan 8.280 nan 0.000 0.481 109 Q N 0.379 120.272 119.800 0.155 0.000 2.359 109 Q HA 0.777 5.118 4.340 0.000 0.000 0.274 109 Q C -1.837 174.167 176.000 0.007 0.000 1.074 109 Q CA -1.165 54.688 55.803 0.084 0.000 0.810 109 Q CB 3.173 31.937 28.738 0.042 0.000 1.342 109 Q HN 0.627 nan 8.270 nan 0.000 0.427 110 E N 1.269 121.466 120.200 -0.006 0.000 2.293 110 E HA 0.572 4.923 4.350 0.000 0.000 0.270 110 E C -1.794 174.741 176.600 -0.109 0.000 0.879 110 E CA -0.769 55.523 56.400 -0.180 0.000 0.756 110 E CB 2.457 32.108 29.700 -0.083 0.000 1.208 110 E HN 0.503 nan 8.360 nan 0.000 0.428 111 L N 3.042 124.097 121.223 -0.280 0.000 2.349 111 L HA 0.581 4.921 4.340 0.000 0.000 0.278 111 L C -1.846 174.976 176.870 -0.081 0.000 0.996 111 L CA -0.387 54.415 54.840 -0.063 0.000 0.825 111 L CB 0.482 42.488 42.059 -0.089 0.000 1.243 111 L HN 0.444 nan 8.230 nan 0.000 0.412 112 F N 5.614 125.648 119.950 0.141 0.000 2.436 112 F HA 0.523 5.050 4.527 0.000 0.000 0.340 112 F C -0.292 175.625 175.800 0.195 0.000 1.113 112 F CA -0.697 57.411 58.000 0.180 0.000 1.022 112 F CB 1.602 40.663 39.000 0.102 0.000 1.128 112 F HN 0.249 nan 8.300 nan 0.000 0.466 113 L N 5.313 126.757 121.223 0.369 0.000 2.276 113 L HA 0.583 4.923 4.340 0.000 0.000 0.286 113 L C -1.151 175.960 176.870 0.401 0.000 1.024 113 L CA -0.550 54.527 54.840 0.395 0.000 0.826 113 L CB 0.531 42.791 42.059 0.335 0.000 1.211 113 L HN 0.468 nan 8.230 nan 0.000 0.422 114 L N 5.202 126.658 121.223 0.389 0.000 2.325 114 L HA 0.644 4.985 4.340 0.000 0.000 0.278 114 L C -0.002 177.022 176.870 0.257 0.000 1.023 114 L CA -0.358 54.666 54.840 0.307 0.000 0.811 114 L CB 1.571 43.771 42.059 0.235 0.000 1.249 114 L HN 0.545 nan 8.230 nan 0.000 0.431 115 R N 1.985 122.456 120.500 -0.049 0.000 2.621 115 R HA 0.382 4.722 4.340 0.000 0.000 0.292 115 R C -0.953 174.998 176.300 -0.581 0.000 0.969 115 R CA -0.857 54.832 56.100 -0.684 0.000 0.887 115 R CB 1.493 31.216 30.300 -0.961 0.000 1.180 115 R HN 0.516 nan 8.270 nan 0.000 0.450 116 K N 2.679 122.462 120.400 -1.029 0.000 2.285 116 K HA 0.095 4.415 4.320 0.000 0.000 0.286 116 K C -0.095 176.111 176.600 -0.657 0.000 1.072 116 K CA -0.162 55.408 56.287 -1.195 0.000 0.913 116 K CB 0.803 32.358 32.500 -1.575 0.000 1.067 116 K HN 0.747 nan 8.250 nan 0.000 0.479 117 S N 3.061 118.484 115.700 -0.463 0.000 2.572 117 S HA 0.008 4.478 4.470 0.000 0.000 0.267 117 S C 1.369 175.818 174.600 -0.251 0.000 1.361 117 S CA 0.113 58.142 58.200 -0.284 0.000 1.009 117 S CB 1.265 64.350 63.200 -0.192 0.000 0.888 117 S HN 0.646 nan 8.310 nan 0.000 0.553 118 A N 1.123 123.842 122.820 -0.168 0.000 2.070 118 A HA 0.006 4.326 4.320 0.000 0.000 0.220 118 A C 2.171 179.684 177.584 -0.119 0.000 1.159 118 A CA 1.712 53.672 52.037 -0.129 0.000 0.656 118 A CB -1.498 17.452 19.000 -0.084 0.000 0.800 118 A HN 1.278 nan 8.150 nan 0.000 0.453 119 T N -4.878 109.604 114.554 -0.120 0.000 3.163 119 T HA 0.436 4.786 4.350 0.000 0.000 0.252 119 T C 1.148 175.774 174.700 -0.123 0.000 1.056 119 T CA 0.946 62.986 62.100 -0.100 0.000 0.947 119 T CB 0.036 68.860 68.868 -0.074 0.000 1.016 119 T HN 1.651 nan 8.240 nan 0.000 0.554 120 G N 0.628 109.315 108.800 -0.189 0.000 2.141 120 G HA2 -0.202 3.758 3.960 0.000 0.000 0.231 120 G HA3 -0.202 3.758 3.960 0.000 0.000 0.231 120 G C 0.014 174.749 174.900 -0.275 0.000 0.984 120 G CA -0.093 44.868 45.100 -0.231 0.000 0.660 120 G HN 0.696 nan 8.290 nan 0.000 0.525 121 S N -0.282 115.258 115.700 -0.266 0.000 2.489 121 S HA 0.608 5.078 4.470 0.000 0.000 0.291 121 S C -0.286 174.147 174.600 -0.278 0.000 1.151 121 S CA -0.525 57.560 58.200 -0.191 0.000 1.082 121 S CB 0.865 64.009 63.200 -0.095 0.000 1.019 121 S HN 0.340 nan 8.310 nan 0.000 0.492 122 W N 2.380 123.619 121.300 -0.101 0.000 2.311 122 W HA 0.424 5.085 4.660 0.001 0.000 0.310 122 W C 0.615 177.067 176.519 -0.112 0.000 1.274 122 W CA -0.329 56.944 57.345 -0.121 0.000 1.215 122 W CB 0.412 29.801 29.460 -0.117 0.000 1.227 122 W HN 0.482 nan 8.180 nan 0.000 0.523 123 Q N 1.298 121.157 119.800 0.098 0.000 2.423 123 Q HA 0.396 4.736 4.340 0.000 0.000 0.278 123 Q C -0.676 175.352 176.000 0.047 0.000 1.097 123 Q CA -1.066 54.757 55.803 0.033 0.000 0.809 123 Q CB 2.254 30.988 28.738 -0.007 0.000 1.391 123 Q HN 0.199 nan 8.270 nan 0.000 0.428 124 T N 1.280 115.823 114.554 -0.018 0.000 2.752 124 T HA 0.251 4.601 4.350 0.000 0.000 0.295 124 T C 0.711 175.483 174.700 0.120 0.000 0.923 124 T CA 0.048 62.146 62.100 -0.003 0.000 1.112 124 T CB 0.967 69.644 68.868 -0.319 0.000 0.884 124 T HN 0.721 nan 8.240 nan 0.000 0.525 125 A N 4.664 127.607 122.820 0.204 0.000 1.887 125 A HA 0.215 4.535 4.320 0.000 0.000 0.212 125 A C 1.092 178.857 177.584 0.300 0.000 1.198 125 A CA 0.589 52.781 52.037 0.259 0.000 0.628 125 A CB 0.286 19.483 19.000 0.327 0.000 0.847 125 A HN 0.532 nan 8.150 nan 0.000 0.449 126 R N -1.855 118.821 120.500 0.292 0.000 2.686 126 R HA 0.567 4.907 4.340 0.000 0.000 0.283 126 R C -2.090 174.355 176.300 0.243 0.000 0.978 126 R CA -0.433 55.815 56.100 0.247 0.000 0.897 126 R CB 1.334 31.741 30.300 0.178 0.000 1.192 126 R HN 0.374 nan 8.270 nan 0.000 0.457 127 Y N 1.114 121.436 120.300 0.037 0.000 2.433 127 Y HA 0.450 5.000 4.550 0.001 0.000 0.337 127 Y C -1.364 174.449 175.900 -0.145 0.000 1.026 127 Y CA -0.817 57.194 58.100 -0.149 0.000 1.037 127 Y CB 1.412 39.721 38.460 -0.252 0.000 1.245 127 Y HN 0.669 nan 8.280 nan 0.000 0.443 128 C N 3.589 122.460 119.300 -0.715 0.000 2.498 128 C HA 0.808 5.268 4.460 0.000 0.000 0.316 128 C C -0.158 174.322 174.990 -0.850 0.000 1.209 128 C CA -0.919 57.740 59.018 -0.598 0.000 1.518 128 C CB 1.061 28.619 27.740 -0.303 0.000 2.147 128 C HN 0.888 nan 8.230 nan 0.000 0.483 129 T N 1.778 115.980 114.554 -0.588 0.000 2.881 129 T HA 0.743 5.094 4.350 0.000 0.000 0.290 129 T C -0.427 174.210 174.700 -0.104 0.000 1.000 129 T CA -0.064 61.818 62.100 -0.364 0.000 0.978 129 T CB 0.960 69.647 68.868 -0.301 0.000 0.997 129 T HN 1.042 nan 8.240 nan 0.000 0.443 130 S N 3.926 119.609 115.700 -0.028 0.000 2.536 130 S HA 0.622 5.092 4.470 0.000 0.000 0.298 130 S C -0.674 173.910 174.600 -0.027 0.000 1.083 130 S CA -1.014 57.177 58.200 -0.014 0.000 0.995 130 S CB 1.627 64.793 63.200 -0.056 0.000 1.058 130 S HN 0.770 nan 8.310 nan 0.000 0.488 131 K N 2.065 122.378 120.400 -0.144 0.000 2.258 131 K HA 0.426 4.746 4.320 0.000 0.000 0.284 131 K C 0.363 176.807 176.600 -0.261 0.000 1.051 131 K CA -0.532 55.488 56.287 -0.445 0.000 0.923 131 K CB 0.407 32.636 32.500 -0.453 0.000 1.046 131 K HN 0.754 nan 8.250 nan 0.000 0.474 132 I N 1.635 122.055 120.570 -0.250 0.000 2.480 132 I HA -0.117 4.054 4.170 0.000 0.000 0.251 132 I C 0.200 176.249 176.117 -0.113 0.000 1.124 132 I CA 0.381 61.606 61.300 -0.126 0.000 1.444 132 I CB 0.258 38.217 38.000 -0.069 0.000 1.098 132 I HN 0.582 nan 8.210 nan 0.000 0.428 133 S N -1.023 114.589 115.700 -0.148 0.000 2.558 133 S HA 0.452 4.923 4.470 0.000 0.000 0.277 133 S C -2.892 171.652 174.600 -0.093 0.000 1.143 133 S CA -1.283 56.863 58.200 -0.091 0.000 0.865 133 S CB 1.396 64.571 63.200 -0.043 0.000 1.102 133 S HN -0.264 nan 8.310 nan 0.000 0.454 134 P HA 0.000 nan 4.420 nan 0.000 0.216 134 P CA 0.000 63.079 63.100 -0.034 0.000 0.800 134 P CB 0.000 31.691 31.700 -0.015 0.000 0.726