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 2fal_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSAAEADLA GKSWAPVFAN KNANGLDFLV ALFEKFPDSA NFFADFKGKS DATA SEQUENCE VADIKASPKL RDVSSRIFTR LNEFVNNAAN AGKMSAMLSQ FAKEHVGFGV DATA SEQUENCE GSAQFENVRS MFPGFVASVA APPAGADAAW TKLFGLIIDA LKAAGA 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.533 174.600 -0.112 0.000 1.055 1 S CA 0.000 58.139 58.200 -0.102 0.000 1.107 1 S CB 0.000 63.146 63.200 -0.090 0.000 0.593 2 L N 2.178 123.321 121.223 -0.134 0.000 2.400 2 L HA 0.752 5.092 4.340 -0.000 0.000 0.264 2 L C 0.922 177.725 176.870 -0.111 0.000 1.061 2 L CA 0.001 54.758 54.840 -0.138 0.000 0.799 2 L CB 1.549 43.493 42.059 -0.193 0.000 1.240 2 L HN 1.033 nan 8.230 nan 0.000 0.461 3 S N -0.142 115.500 115.700 -0.098 0.000 2.645 3 S HA 0.474 4.943 4.470 -0.000 0.000 0.266 3 S C 1.076 175.623 174.600 -0.087 0.000 1.258 3 S CA -0.136 58.017 58.200 -0.079 0.000 0.990 3 S CB 0.941 64.103 63.200 -0.063 0.000 0.967 3 S HN 0.703 nan 8.310 nan 0.000 0.556 4 A N 1.008 123.784 122.820 -0.072 0.000 1.940 4 A HA 0.116 4.436 4.320 -0.000 0.000 0.219 4 A C 2.314 179.854 177.584 -0.072 0.000 1.176 4 A CA 1.767 53.761 52.037 -0.072 0.000 0.631 4 A CB -1.620 17.347 19.000 -0.055 0.000 0.814 4 A HN 1.251 nan 8.150 nan 0.000 0.446 5 A N -0.179 122.603 122.820 -0.063 0.000 1.898 5 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 5 A C 1.911 179.449 177.584 -0.076 0.000 1.181 5 A CA 1.540 53.543 52.037 -0.058 0.000 0.620 5 A CB -0.468 18.505 19.000 -0.045 0.000 0.819 5 A HN 0.627 nan 8.150 nan 0.000 0.442 6 E N -0.203 119.942 120.200 -0.092 0.000 2.106 6 E HA -0.053 4.296 4.350 -0.000 0.000 0.192 6 E C 2.194 178.688 176.600 -0.176 0.000 0.984 6 E CA 0.818 57.145 56.400 -0.122 0.000 0.806 6 E CB -0.251 29.370 29.700 -0.132 0.000 0.750 6 E HN 0.610 nan 8.360 nan 0.000 0.458 7 A N 1.398 124.114 122.820 -0.174 0.000 2.015 7 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 7 A C 1.542 179.018 177.584 -0.181 0.000 1.163 7 A CA 1.424 53.329 52.037 -0.221 0.000 0.646 7 A CB -0.200 18.683 19.000 -0.194 0.000 0.806 7 A HN 0.061 nan 8.150 nan 0.000 0.448 8 D N 0.024 120.352 120.400 -0.120 0.000 2.144 8 D HA -0.090 4.549 4.640 -0.000 0.000 0.199 8 D C 1.883 178.144 176.300 -0.064 0.000 0.984 8 D CA 0.907 54.861 54.000 -0.077 0.000 0.834 8 D CB -0.186 40.584 40.800 -0.050 0.000 0.955 8 D HN 0.460 nan 8.370 nan 0.000 0.465 9 L N 0.165 121.339 121.223 -0.081 0.000 2.056 9 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 9 L C 2.456 179.286 176.870 -0.067 0.000 1.078 9 L CA 1.066 55.877 54.840 -0.048 0.000 0.749 9 L CB -0.415 41.618 42.059 -0.043 0.000 0.901 9 L HN -0.018 nan 8.230 nan 0.000 0.433 10 A N 0.354 123.024 122.820 -0.249 0.000 1.933 10 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 10 A C 2.391 179.901 177.584 -0.125 0.000 1.175 10 A CA 1.686 53.428 52.037 -0.493 0.000 0.628 10 A CB -1.167 17.158 19.000 -1.124 0.000 0.814 10 A HN 0.439 nan 8.150 nan 0.000 0.444 11 G N -0.510 108.235 108.800 -0.091 0.000 2.402 11 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 11 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 11 G C 1.637 176.649 174.900 0.187 0.000 1.162 11 G CA 1.272 46.414 45.100 0.070 0.000 0.777 11 G HN 0.479 nan 8.290 nan 0.000 0.539 12 K N 1.217 121.689 120.400 0.120 0.000 2.063 12 K HA -0.095 4.224 4.320 -0.000 0.000 0.208 12 K C 2.960 179.679 176.600 0.199 0.000 1.048 12 K CA 1.633 57.998 56.287 0.131 0.000 0.928 12 K CB -0.221 32.331 32.500 0.086 0.000 0.713 12 K HN 0.434 nan 8.250 nan 0.000 0.442 13 S N -0.509 115.363 115.700 0.287 0.000 2.428 13 S HA -0.132 4.338 4.470 -0.000 0.000 0.230 13 S C 1.845 176.725 174.600 0.465 0.000 1.014 13 S CA 0.531 58.949 58.200 0.363 0.000 0.957 13 S CB -0.672 62.835 63.200 0.511 0.000 0.784 13 S HN 0.545 nan 8.310 nan 0.000 0.499 14 W N 2.475 123.977 121.300 0.337 0.000 2.518 14 W HA 0.089 4.749 4.660 0.000 0.000 0.273 14 W C 2.262 178.898 176.519 0.194 0.000 1.247 14 W CA 0.562 58.088 57.345 0.302 0.000 1.288 14 W CB -0.251 29.426 29.460 0.361 0.000 1.107 14 W HN 0.433 nan 8.180 nan 0.000 0.586 15 A N 2.255 125.197 122.820 0.203 0.000 1.881 15 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 15 A C -0.204 177.370 177.584 -0.016 0.000 1.215 15 A CA 2.502 54.578 52.037 0.064 0.000 0.648 15 A CB -2.314 16.747 19.000 0.103 0.000 0.832 15 A HN 0.239 nan 8.150 nan 0.000 0.455 16 P HA -0.064 nan 4.420 nan 0.000 0.220 16 P C 1.585 178.828 177.300 -0.095 0.000 1.148 16 P CA 1.251 64.330 63.100 -0.035 0.000 0.803 16 P CB -0.224 31.462 31.700 -0.022 0.000 0.782 17 V N -0.945 118.875 119.914 -0.157 0.000 2.283 17 V HA -0.183 3.937 4.120 -0.000 0.000 0.243 17 V C 2.243 178.182 176.094 -0.258 0.000 1.039 17 V CA 1.503 63.675 62.300 -0.213 0.000 1.016 17 V CB -1.357 30.292 31.823 -0.289 0.000 0.650 17 V HN -0.044 nan 8.190 nan 0.000 0.449 18 F N 1.409 120.889 119.950 -0.783 0.000 2.333 18 F HA -0.048 4.478 4.527 -0.000 0.000 0.300 18 F C 2.248 177.915 175.800 -0.223 0.000 1.083 18 F CA 0.656 58.276 58.000 -0.635 0.000 1.395 18 F CB -0.556 37.939 39.000 -0.843 0.000 1.056 18 F HN 0.080 nan 8.300 nan 0.000 0.529 19 A N -0.193 122.555 122.820 -0.119 0.000 2.032 19 A HA -0.231 4.089 4.320 -0.000 0.000 0.221 19 A C 1.053 178.552 177.584 -0.142 0.000 1.165 19 A CA 1.813 53.790 52.037 -0.100 0.000 0.645 19 A CB -0.850 18.119 19.000 -0.051 0.000 0.807 19 A HN 0.549 nan 8.150 nan 0.000 0.453 20 N N -1.146 117.471 118.700 -0.139 0.000 2.886 20 N HA 0.187 4.927 4.740 -0.000 0.000 0.285 20 N C 0.609 176.049 175.510 -0.117 0.000 1.706 20 N CA -0.223 52.759 53.050 -0.112 0.000 0.904 20 N CB 0.829 39.276 38.487 -0.067 0.000 1.224 20 N HN 0.369 nan 8.380 nan 0.000 0.488 21 K N 1.037 121.302 120.400 -0.225 0.000 2.063 21 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 21 K C 1.018 177.535 176.600 -0.139 0.000 1.048 21 K CA 1.544 57.721 56.287 -0.182 0.000 0.928 21 K CB 0.115 32.352 32.500 -0.439 0.000 0.713 21 K HN 0.435 nan 8.250 nan 0.000 0.442 22 N N -0.033 118.593 118.700 -0.123 0.000 2.039 22 N HA -0.184 4.556 4.740 -0.000 0.000 0.193 22 N C 1.896 177.338 175.510 -0.112 0.000 1.044 22 N CA 1.273 54.262 53.050 -0.102 0.000 0.847 22 N CB -0.197 38.249 38.487 -0.067 0.000 1.030 22 N HN 0.232 nan 8.380 nan 0.000 0.422 23 A N 1.217 123.988 122.820 -0.081 0.000 1.873 23 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 23 A C 1.850 179.408 177.584 -0.043 0.000 1.186 23 A CA 1.521 53.523 52.037 -0.058 0.000 0.616 23 A CB -0.743 18.233 19.000 -0.040 0.000 0.823 23 A HN 0.330 nan 8.150 nan 0.000 0.442 24 N N -0.528 118.162 118.700 -0.017 0.000 2.216 24 N HA -0.035 4.705 4.740 -0.000 0.000 0.183 24 N C 1.797 177.269 175.510 -0.063 0.000 1.017 24 N CA 0.744 53.876 53.050 0.136 0.000 0.861 24 N CB -0.228 38.431 38.487 0.287 0.000 0.986 24 N HN 0.484 nan 8.380 nan 0.000 0.428 25 G N 0.903 109.323 108.800 -0.633 0.000 2.408 25 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.217 25 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.217 25 G C 1.356 175.983 174.900 -0.456 0.000 1.150 25 G CA 0.400 44.716 45.100 -1.306 0.000 0.776 25 G HN 0.048 nan 8.290 nan 0.000 0.542 26 L N 1.131 122.207 121.223 -0.245 0.000 2.083 26 L HA 0.002 4.341 4.340 -0.000 0.000 0.209 26 L C 2.315 179.110 176.870 -0.124 0.000 1.083 26 L CA 1.335 56.083 54.840 -0.153 0.000 0.752 26 L CB -0.613 41.386 42.059 -0.100 0.000 0.899 26 L HN 0.108 nan 8.230 nan 0.000 0.433 27 D N -1.285 119.095 120.400 -0.034 0.000 2.144 27 D HA -0.238 4.402 4.640 -0.000 0.000 0.199 27 D C 2.096 178.399 176.300 0.005 0.000 0.984 27 D CA 0.949 54.990 54.000 0.069 0.000 0.834 27 D CB -0.072 40.876 40.800 0.248 0.000 0.955 27 D HN 0.285 nan 8.370 nan 0.000 0.465 28 F N 1.220 120.995 119.950 -0.293 0.000 2.102 28 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 28 F C 2.048 177.560 175.800 -0.479 0.000 1.105 28 F CA 0.861 58.395 58.000 -0.776 0.000 1.239 28 F CB -0.496 38.135 39.000 -0.615 0.000 0.991 28 F HN -0.117 nan 8.300 nan 0.000 0.474 29 L N 0.106 120.976 121.223 -0.588 0.000 2.012 29 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 29 L C 2.455 178.768 176.870 -0.928 0.000 1.073 29 L CA 1.552 55.874 54.840 -0.863 0.000 0.748 29 L CB -1.082 40.642 42.059 -0.558 0.000 0.891 29 L HN 0.110 nan 8.230 nan 0.000 0.431 30 V N -0.426 119.200 119.914 -0.479 0.000 2.295 30 V HA -0.328 3.791 4.120 -0.000 0.000 0.246 30 V C 2.730 178.683 176.094 -0.236 0.000 1.049 30 V CA 1.673 63.817 62.300 -0.261 0.000 1.024 30 V CB -1.228 30.511 31.823 -0.139 0.000 0.648 30 V HN 0.576 nan 8.190 nan 0.000 0.447 31 A N -0.189 122.480 122.820 -0.251 0.000 1.917 31 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 31 A C 2.187 179.639 177.584 -0.220 0.000 1.182 31 A CA 2.370 54.302 52.037 -0.174 0.000 0.633 31 A CB -0.684 18.245 19.000 -0.119 0.000 0.819 31 A HN 0.474 nan 8.150 nan 0.000 0.448 32 L N -1.404 119.531 121.223 -0.480 0.000 2.012 32 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 32 L C 2.153 178.992 176.870 -0.051 0.000 1.073 32 L CA 2.078 56.693 54.840 -0.375 0.000 0.748 32 L CB -0.776 40.794 42.059 -0.815 0.000 0.891 32 L HN 0.335 nan 8.230 nan 0.000 0.431 33 F N 0.343 120.210 119.950 -0.137 0.000 2.234 33 F HA -0.099 4.428 4.527 -0.000 0.000 0.299 33 F C 2.489 178.243 175.800 -0.077 0.000 1.087 33 F CA 1.115 59.062 58.000 -0.088 0.000 1.340 33 F CB -0.961 37.945 39.000 -0.157 0.000 1.031 33 F HN 0.269 nan 8.300 nan 0.000 0.500 34 E N 0.256 120.499 120.200 0.071 0.000 2.046 34 E HA -0.164 4.186 4.350 -0.000 0.000 0.190 34 E C 2.057 178.603 176.600 -0.090 0.000 0.982 34 E CA 1.039 57.431 56.400 -0.014 0.000 0.800 34 E CB -0.189 29.485 29.700 -0.043 0.000 0.756 34 E HN 0.402 nan 8.360 nan 0.000 0.449 35 K N -0.041 120.267 120.400 -0.153 0.000 2.167 35 K HA -0.005 4.315 4.320 -0.000 0.000 0.203 35 K C 0.235 176.351 176.600 -0.807 0.000 1.052 35 K CA 0.707 56.711 56.287 -0.471 0.000 0.956 35 K CB 0.203 32.401 32.500 -0.504 0.000 0.735 35 K HN 0.014 nan 8.250 nan 0.000 0.451 36 F N 0.912 120.880 119.950 0.030 0.000 2.660 36 F HA 0.237 4.764 4.527 -0.000 0.000 0.352 36 F C -1.936 173.933 175.800 0.116 0.000 1.257 36 F CA -2.371 55.663 58.000 0.057 0.000 1.200 36 F CB 1.391 40.415 39.000 0.040 0.000 1.473 36 F HN -0.138 nan 8.300 nan 0.000 0.561 37 P HA -0.247 nan 4.420 nan 0.000 0.217 37 P C 1.185 178.574 177.300 0.149 0.000 1.148 37 P CA 1.763 64.939 63.100 0.126 0.000 0.834 37 P CB 0.164 31.892 31.700 0.047 0.000 0.783 38 D N -0.561 119.958 120.400 0.197 0.000 2.310 38 D HA -0.089 4.551 4.640 -0.000 0.000 0.212 38 D C 1.465 177.966 176.300 0.335 0.000 0.965 38 D CA 0.733 54.852 54.000 0.199 0.000 0.879 38 D CB -0.811 40.116 40.800 0.211 0.000 0.921 38 D HN 0.117 nan 8.370 nan 0.000 0.510 39 S N 1.004 116.960 115.700 0.427 0.000 2.383 39 S HA -0.120 4.350 4.470 -0.000 0.000 0.229 39 S C 2.260 177.271 174.600 0.685 0.000 1.030 39 S CA 1.211 59.774 58.200 0.606 0.000 1.002 39 S CB -0.351 63.219 63.200 0.616 0.000 0.829 39 S HN 0.565 nan 8.310 nan 0.000 0.467 40 A N 2.508 125.480 122.820 0.253 0.000 1.978 40 A HA -0.135 4.184 4.320 -0.000 0.000 0.220 40 A C 1.760 179.447 177.584 0.172 0.000 1.170 40 A CA 1.367 53.348 52.037 -0.093 0.000 0.636 40 A CB -0.556 18.066 19.000 -0.631 0.000 0.810 40 A HN 0.446 nan 8.150 nan 0.000 0.448 41 N N -0.887 117.866 118.700 0.088 0.000 2.520 41 N HA -0.049 4.690 4.740 -0.000 0.000 0.185 41 N C 0.679 176.115 175.510 -0.123 0.000 1.068 41 N CA 0.797 53.811 53.050 -0.060 0.000 0.911 41 N CB -0.460 37.903 38.487 -0.206 0.000 0.961 41 N HN 0.564 nan 8.380 nan 0.000 0.446 42 F N -0.533 119.485 119.950 0.114 0.000 2.780 42 F HA 0.176 4.703 4.527 -0.000 0.000 0.299 42 F C 0.286 176.019 175.800 -0.112 0.000 1.146 42 F CA 0.099 58.086 58.000 -0.021 0.000 1.428 42 F CB -0.060 38.863 39.000 -0.128 0.000 1.115 42 F HN -0.176 nan 8.300 nan 0.000 0.583 43 F N -0.623 119.434 119.950 0.177 0.000 2.415 43 F HA 0.479 5.005 4.527 -0.000 0.000 0.348 43 F C 1.183 176.930 175.800 -0.088 0.000 1.119 43 F CA -0.872 57.155 58.000 0.045 0.000 1.069 43 F CB 1.054 40.112 39.000 0.097 0.000 1.124 43 F HN -0.123 nan 8.300 nan 0.000 0.472 44 A N 2.343 125.176 122.820 0.023 0.000 1.873 44 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 44 A C 2.004 179.520 177.584 -0.113 0.000 1.193 44 A CA 2.105 54.115 52.037 -0.044 0.000 0.629 44 A CB -0.535 18.425 19.000 -0.067 0.000 0.826 44 A HN 0.761 nan 8.150 nan 0.000 0.447 45 D N -1.147 119.093 120.400 -0.268 0.000 2.182 45 D HA -0.126 4.513 4.640 -0.000 0.000 0.201 45 D C 0.842 176.871 176.300 -0.451 0.000 0.986 45 D CA 1.240 54.956 54.000 -0.473 0.000 0.847 45 D CB -0.224 40.036 40.800 -0.900 0.000 0.942 45 D HN 0.523 nan 8.370 nan 0.000 0.467 46 F N 0.272 120.235 119.950 0.021 0.000 2.706 46 F HA 0.224 4.750 4.527 -0.000 0.000 0.313 46 F C 0.898 176.636 175.800 -0.103 0.000 1.096 46 F CA -0.915 57.030 58.000 -0.092 0.000 1.219 46 F CB -0.241 38.601 39.000 -0.263 0.000 1.051 46 F HN -0.348 nan 8.300 nan 0.000 0.568 47 K N 0.729 121.179 120.400 0.083 0.000 2.511 47 K HA 0.285 4.605 4.320 -0.000 0.000 0.280 47 K C 1.439 178.040 176.600 0.001 0.000 1.008 47 K CA 1.287 57.588 56.287 0.022 0.000 1.050 47 K CB 0.052 32.549 32.500 -0.005 0.000 0.889 47 K HN 0.447 nan 8.250 nan 0.000 0.484 48 G N 3.262 112.049 108.800 -0.022 0.000 2.304 48 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.252 48 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.252 48 G C -0.113 174.771 174.900 -0.026 0.000 1.014 48 G CA 0.427 45.512 45.100 -0.024 0.000 0.619 48 G HN 0.612 nan 8.290 nan 0.000 0.525 49 K N 1.436 121.824 120.400 -0.020 0.000 2.219 49 K HA 0.484 4.804 4.320 -0.000 0.000 0.258 49 K C 1.024 177.580 176.600 -0.074 0.000 1.008 49 K CA 0.400 56.669 56.287 -0.030 0.000 0.928 49 K CB 0.896 33.398 32.500 0.004 0.000 0.983 49 K HN 0.514 nan 8.250 nan 0.000 0.484 50 S N -0.133 115.529 115.700 -0.063 0.000 2.693 50 S HA 0.108 4.577 4.470 -0.000 0.000 0.276 50 S C 1.375 175.920 174.600 -0.092 0.000 1.192 50 S CA -0.967 57.191 58.200 -0.070 0.000 0.994 50 S CB 1.299 64.471 63.200 -0.046 0.000 1.012 50 S HN 0.308 nan 8.310 nan 0.000 0.550 51 V N 1.636 121.502 119.914 -0.078 0.000 2.380 51 V HA -0.213 3.907 4.120 -0.000 0.000 0.251 51 V C 2.981 179.033 176.094 -0.071 0.000 1.063 51 V CA 2.459 64.716 62.300 -0.072 0.000 1.055 51 V CB -1.819 29.984 31.823 -0.034 0.000 0.657 51 V HN 1.006 nan 8.190 nan 0.000 0.455 52 A N -0.132 122.655 122.820 -0.054 0.000 1.883 52 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 52 A C 2.043 179.599 177.584 -0.046 0.000 1.186 52 A CA 2.108 54.119 52.037 -0.044 0.000 0.624 52 A CB -0.666 18.315 19.000 -0.032 0.000 0.822 52 A HN 0.562 nan 8.150 nan 0.000 0.444 53 D N -0.002 120.370 120.400 -0.047 0.000 2.104 53 D HA -0.146 4.494 4.640 -0.000 0.000 0.194 53 D C 1.897 178.168 176.300 -0.049 0.000 0.994 53 D CA 1.479 55.459 54.000 -0.034 0.000 0.830 53 D CB -0.375 40.412 40.800 -0.021 0.000 0.959 53 D HN 0.545 nan 8.370 nan 0.000 0.452 54 I N 1.065 121.564 120.570 -0.119 0.000 2.179 54 I HA -0.250 3.919 4.170 -0.000 0.000 0.242 54 I C 2.384 178.394 176.117 -0.177 0.000 1.088 54 I CA 1.169 62.320 61.300 -0.248 0.000 1.357 54 I CB -0.147 37.574 38.000 -0.465 0.000 1.051 54 I HN -0.094 nan 8.210 nan 0.000 0.409 55 K N 0.699 121.027 120.400 -0.119 0.000 2.147 55 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 55 K C 1.839 178.410 176.600 -0.049 0.000 1.049 55 K CA 1.452 57.690 56.287 -0.082 0.000 0.936 55 K CB -0.163 32.301 32.500 -0.060 0.000 0.722 55 K HN 0.337 nan 8.250 nan 0.000 0.446 56 A N 0.930 123.729 122.820 -0.035 0.000 2.275 56 A HA 0.054 4.374 4.320 -0.000 0.000 0.212 56 A C 0.750 178.340 177.584 0.009 0.000 1.201 56 A CA -0.146 51.884 52.037 -0.012 0.000 0.843 56 A CB 0.188 19.182 19.000 -0.009 0.000 0.873 56 A HN 0.115 nan 8.150 nan 0.000 0.492 57 S N 0.410 116.123 115.700 0.023 0.000 2.565 57 S HA 0.388 4.858 4.470 -0.000 0.000 0.276 57 S C -1.761 172.885 174.600 0.077 0.000 1.326 57 S CA -1.141 57.105 58.200 0.077 0.000 1.045 57 S CB 0.795 64.098 63.200 0.171 0.000 0.918 57 S HN 0.165 nan 8.310 nan 0.000 0.505 58 P HA 0.163 nan 4.420 nan 0.000 0.245 58 P C 0.226 177.574 177.300 0.080 0.000 1.212 58 P CA 0.532 63.666 63.100 0.058 0.000 0.774 58 P CB 0.084 31.809 31.700 0.043 0.000 0.999 59 K N -0.915 119.563 120.400 0.129 0.000 2.379 59 K HA 0.096 4.415 4.320 -0.000 0.000 0.194 59 K C 1.636 178.372 176.600 0.227 0.000 1.031 59 K CA 0.032 56.407 56.287 0.148 0.000 1.037 59 K CB -0.336 32.238 32.500 0.123 0.000 0.824 59 K HN 0.070 nan 8.250 nan 0.000 0.516 60 L N 1.860 123.218 121.223 0.226 0.000 2.042 60 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 60 L C 2.405 179.343 176.870 0.113 0.000 1.076 60 L CA 1.733 56.682 54.840 0.182 0.000 0.749 60 L CB -0.289 41.779 42.059 0.015 0.000 0.893 60 L HN -0.017 nan 8.230 nan 0.000 0.432 61 R N -0.207 120.337 120.500 0.073 0.000 2.096 61 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 61 R C 1.859 178.204 176.300 0.075 0.000 1.127 61 R CA 1.846 57.974 56.100 0.047 0.000 0.968 61 R CB -0.686 29.629 30.300 0.025 0.000 0.861 61 R HN 0.412 nan 8.270 nan 0.000 0.440 62 D N -0.722 119.735 120.400 0.095 0.000 2.144 62 D HA -0.094 4.545 4.640 -0.000 0.000 0.200 62 D C 1.792 178.176 176.300 0.141 0.000 0.978 62 D CA 1.335 55.397 54.000 0.104 0.000 0.833 62 D CB 0.006 40.858 40.800 0.088 0.000 0.961 62 D HN 0.105 nan 8.370 nan 0.000 0.470 63 V N 0.917 120.935 119.914 0.173 0.000 2.323 63 V HA -0.202 3.918 4.120 -0.000 0.000 0.244 63 V C 2.601 178.827 176.094 0.221 0.000 1.041 63 V CA 1.850 64.288 62.300 0.229 0.000 1.025 63 V CB -0.711 31.289 31.823 0.296 0.000 0.656 63 V HN 0.271 nan 8.190 nan 0.000 0.451 64 S N 1.464 117.246 115.700 0.138 0.000 2.368 64 S HA -0.224 4.246 4.470 -0.000 0.000 0.225 64 S C 2.172 176.851 174.600 0.132 0.000 1.030 64 S CA 1.874 60.125 58.200 0.084 0.000 0.999 64 S CB -0.786 62.369 63.200 -0.075 0.000 0.844 64 S HN 0.726 nan 8.310 nan 0.000 0.459 65 S N 3.990 119.767 115.700 0.129 0.000 2.368 65 S HA -0.214 4.256 4.470 -0.000 0.000 0.225 65 S C 2.156 176.927 174.600 0.284 0.000 1.030 65 S CA 1.034 59.344 58.200 0.183 0.000 0.999 65 S CB -0.852 62.428 63.200 0.134 0.000 0.844 65 S HN 0.873 nan 8.310 nan 0.000 0.459 66 R N 1.423 122.081 120.500 0.263 0.000 2.096 66 R HA 0.067 4.407 4.340 -0.000 0.000 0.235 66 R C 2.229 178.764 176.300 0.391 0.000 1.127 66 R CA 1.521 57.797 56.100 0.294 0.000 0.968 66 R CB -0.911 29.540 30.300 0.251 0.000 0.861 66 R HN 0.429 nan 8.270 nan 0.000 0.440 67 I N 0.521 121.363 120.570 0.453 0.000 2.142 67 I HA -0.242 3.927 4.170 -0.000 0.000 0.240 67 I C 2.089 178.587 176.117 0.634 0.000 1.078 67 I CA 1.304 62.936 61.300 0.553 0.000 1.343 67 I CB -0.297 38.065 38.000 0.604 0.000 1.046 67 I HN 0.032 nan 8.210 nan 0.000 0.405 68 F N 1.122 121.309 119.950 0.395 0.000 2.171 68 F HA -0.200 4.327 4.527 -0.000 0.000 0.300 68 F C 2.765 178.914 175.800 0.582 0.000 1.090 68 F CA 1.444 59.775 58.000 0.552 0.000 1.293 68 F CB -1.432 37.903 39.000 0.559 0.000 1.013 68 F HN 0.038 nan 8.300 nan 0.000 0.486 69 T N -0.700 114.219 114.554 0.608 0.000 2.708 69 T HA -0.213 4.136 4.350 -0.000 0.000 0.266 69 T C 2.123 176.998 174.700 0.291 0.000 1.037 69 T CA 1.603 63.975 62.100 0.453 0.000 1.146 69 T CB -0.163 68.906 68.868 0.336 0.000 0.865 69 T HN -0.013 nan 8.240 nan 0.000 0.435 70 R N 0.904 121.575 120.500 0.285 0.000 2.090 70 R HA 0.172 4.512 4.340 -0.000 0.000 0.228 70 R C 2.259 178.623 176.300 0.107 0.000 1.110 70 R CA 1.099 57.307 56.100 0.180 0.000 0.973 70 R CB -0.922 29.565 30.300 0.310 0.000 0.869 70 R HN 0.349 nan 8.270 nan 0.000 0.440 71 L N 0.720 122.029 121.223 0.144 0.000 2.083 71 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 71 L C 2.266 178.933 176.870 -0.337 0.000 1.083 71 L CA 1.737 56.512 54.840 -0.108 0.000 0.752 71 L CB -0.586 41.287 42.059 -0.311 0.000 0.899 71 L HN 0.491 nan 8.230 nan 0.000 0.433 72 N N -0.151 118.442 118.700 -0.178 0.000 2.104 72 N HA -0.229 4.511 4.740 -0.000 0.000 0.190 72 N C 1.533 176.895 175.510 -0.246 0.000 1.024 72 N CA 1.294 54.180 53.050 -0.274 0.000 0.853 72 N CB 0.181 38.430 38.487 -0.397 0.000 1.008 72 N HN 0.312 nan 8.380 nan 0.000 0.424 73 E N 0.084 120.180 120.200 -0.173 0.000 2.150 73 E HA -0.101 4.248 4.350 -0.000 0.000 0.193 73 E C 1.746 178.175 176.600 -0.285 0.000 0.985 73 E CA 0.495 56.769 56.400 -0.210 0.000 0.814 73 E CB -0.460 29.115 29.700 -0.208 0.000 0.752 73 E HN 0.416 nan 8.360 nan 0.000 0.466 74 F N 0.543 120.306 119.950 -0.310 0.000 2.146 74 F HA -0.154 4.372 4.527 -0.000 0.000 0.298 74 F C 2.413 177.962 175.800 -0.420 0.000 1.096 74 F CA 0.627 58.401 58.000 -0.378 0.000 1.275 74 F CB -0.575 38.124 39.000 -0.501 0.000 1.008 74 F HN -0.150 nan 8.300 nan 0.000 0.480 75 V N 0.098 119.828 119.914 -0.307 0.000 2.295 75 V HA -0.308 3.811 4.120 -0.000 0.000 0.246 75 V C 2.140 178.067 176.094 -0.278 0.000 1.049 75 V CA 2.002 64.047 62.300 -0.424 0.000 1.024 75 V CB -0.653 30.833 31.823 -0.562 0.000 0.648 75 V HN 0.294 nan 8.190 nan 0.000 0.447 76 N N 0.595 119.164 118.700 -0.218 0.000 2.223 76 N HA -0.096 4.644 4.740 -0.000 0.000 0.185 76 N C 1.403 176.828 175.510 -0.142 0.000 1.016 76 N CA 1.095 54.054 53.050 -0.150 0.000 0.863 76 N CB -0.314 38.100 38.487 -0.122 0.000 0.983 76 N HN 0.456 nan 8.380 nan 0.000 0.429 77 N N -0.198 118.408 118.700 -0.157 0.000 2.205 77 N HA 0.187 4.927 4.740 -0.000 0.000 0.201 77 N C 1.067 176.500 175.510 -0.128 0.000 1.128 77 N CA 0.058 53.028 53.050 -0.133 0.000 0.867 77 N CB 0.380 38.777 38.487 -0.149 0.000 0.996 77 N HN 0.101 nan 8.380 nan 0.000 0.503 78 A N 0.896 123.621 122.820 -0.159 0.000 2.032 78 A HA -0.082 4.238 4.320 -0.000 0.000 0.221 78 A C 1.985 179.478 177.584 -0.151 0.000 1.165 78 A CA 1.863 53.794 52.037 -0.177 0.000 0.645 78 A CB -0.285 18.550 19.000 -0.275 0.000 0.807 78 A HN 0.260 nan 8.150 nan 0.000 0.453 79 A N -1.008 121.733 122.820 -0.133 0.000 2.307 79 A HA 0.182 4.501 4.320 -0.000 0.000 0.218 79 A C 0.719 178.251 177.584 -0.086 0.000 1.228 79 A CA 0.112 52.084 52.037 -0.109 0.000 0.857 79 A CB -0.287 18.653 19.000 -0.101 0.000 0.897 79 A HN 0.382 nan 8.150 nan 0.000 0.495 80 N N 0.501 119.150 118.700 -0.084 0.000 2.626 80 N HA 0.422 5.161 4.740 -0.000 0.000 0.242 80 N C 0.800 176.271 175.510 -0.065 0.000 1.005 80 N CA 0.422 53.431 53.050 -0.069 0.000 0.905 80 N CB 1.221 39.667 38.487 -0.069 0.000 1.128 80 N HN 0.075 nan 8.380 nan 0.000 0.512 81 A N 2.764 125.549 122.820 -0.059 0.000 2.032 81 A HA -0.062 4.258 4.320 -0.000 0.000 0.221 81 A C 1.867 179.423 177.584 -0.046 0.000 1.165 81 A CA 1.899 53.904 52.037 -0.053 0.000 0.645 81 A CB -0.732 18.239 19.000 -0.048 0.000 0.807 81 A HN 0.653 nan 8.150 nan 0.000 0.453 82 G N -0.290 108.483 108.800 -0.045 0.000 2.484 82 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.215 82 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.215 82 G C 1.649 176.523 174.900 -0.043 0.000 1.219 82 G CA 1.091 46.167 45.100 -0.040 0.000 0.791 82 G HN 0.539 nan 8.290 nan 0.000 0.550 83 K N -0.570 119.797 120.400 -0.054 0.000 2.147 83 K HA 0.041 4.361 4.320 -0.000 0.000 0.205 83 K C 2.708 179.267 176.600 -0.068 0.000 1.049 83 K CA 0.909 57.156 56.287 -0.067 0.000 0.936 83 K CB -0.140 32.309 32.500 -0.085 0.000 0.722 83 K HN 0.181 nan 8.250 nan 0.000 0.446 84 M N 0.202 119.770 119.600 -0.053 0.000 2.117 84 M HA -0.143 4.337 4.480 -0.000 0.000 0.262 84 M C 2.280 178.578 176.300 -0.003 0.000 1.065 84 M CA 1.409 56.696 55.300 -0.023 0.000 1.114 84 M CB -0.862 31.720 32.600 -0.031 0.000 1.361 84 M HN 0.037 nan 8.290 nan 0.000 0.408 85 S N 0.600 116.290 115.700 -0.018 0.000 2.359 85 S HA -0.157 4.313 4.470 -0.000 0.000 0.223 85 S C 2.006 176.607 174.600 0.000 0.000 1.039 85 S CA 1.701 59.895 58.200 -0.009 0.000 1.042 85 S CB -0.266 62.923 63.200 -0.017 0.000 0.915 85 S HN 0.561 nan 8.310 nan 0.000 0.439 86 A N 1.128 123.939 122.820 -0.015 0.000 1.845 86 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 86 A C 2.200 179.780 177.584 -0.007 0.000 1.195 86 A CA 1.807 53.835 52.037 -0.015 0.000 0.616 86 A CB -0.731 18.249 19.000 -0.034 0.000 0.832 86 A HN 0.535 nan 8.150 nan 0.000 0.443 87 M N -0.731 118.841 119.600 -0.046 0.000 2.108 87 M HA -0.153 4.326 4.480 -0.000 0.000 0.261 87 M C 2.133 178.496 176.300 0.105 0.000 1.066 87 M CA 1.498 56.743 55.300 -0.092 0.000 1.107 87 M CB -0.489 31.880 32.600 -0.385 0.000 1.356 87 M HN 0.389 nan 8.290 nan 0.000 0.406 88 L N -1.490 119.831 121.223 0.163 0.000 2.109 88 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 88 L C 2.665 179.646 176.870 0.185 0.000 1.086 88 L CA 0.729 55.700 54.840 0.217 0.000 0.760 88 L CB -0.552 41.559 42.059 0.087 0.000 0.910 88 L HN 0.257 nan 8.230 nan 0.000 0.437 89 S N -0.453 115.311 115.700 0.106 0.000 2.356 89 S HA -0.266 4.203 4.470 -0.000 0.000 0.223 89 S C 1.904 176.560 174.600 0.093 0.000 1.032 89 S CA 1.733 59.978 58.200 0.075 0.000 1.005 89 S CB -0.049 63.172 63.200 0.035 0.000 0.867 89 S HN 0.403 nan 8.310 nan 0.000 0.449 90 Q N 0.407 120.270 119.800 0.106 0.000 2.020 90 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 90 Q C 1.780 177.879 176.000 0.166 0.000 0.982 90 Q CA 2.006 57.869 55.803 0.101 0.000 0.838 90 Q CB -0.887 27.899 28.738 0.080 0.000 0.899 90 Q HN 0.549 nan 8.270 nan 0.000 0.423 91 F N 0.477 120.496 119.950 0.116 0.000 2.091 91 F HA -0.198 4.328 4.527 -0.000 0.000 0.299 91 F C 2.004 177.935 175.800 0.220 0.000 1.103 91 F CA 1.978 60.112 58.000 0.224 0.000 1.228 91 F CB -0.762 38.421 39.000 0.304 0.000 0.984 91 F HN 0.198 nan 8.300 nan 0.000 0.477 92 A N 0.201 123.162 122.820 0.235 0.000 1.898 92 A HA -0.191 4.128 4.320 -0.000 0.000 0.216 92 A C 2.218 179.804 177.584 0.005 0.000 1.181 92 A CA 1.785 53.870 52.037 0.080 0.000 0.620 92 A CB -0.662 18.382 19.000 0.074 0.000 0.819 92 A HN 0.475 nan 8.150 nan 0.000 0.442 93 K N -0.108 120.290 120.400 -0.002 0.000 2.063 93 K HA -0.194 4.125 4.320 -0.000 0.000 0.208 93 K C 1.954 178.458 176.600 -0.160 0.000 1.048 93 K CA 1.642 57.892 56.287 -0.063 0.000 0.928 93 K CB -0.265 32.206 32.500 -0.049 0.000 0.713 93 K HN 0.624 nan 8.250 nan 0.000 0.442 94 E N 0.293 120.400 120.200 -0.155 0.000 2.012 94 E HA -0.223 4.127 4.350 -0.000 0.000 0.197 94 E C 2.118 178.470 176.600 -0.414 0.000 1.007 94 E CA 1.660 57.907 56.400 -0.254 0.000 0.816 94 E CB -0.238 29.383 29.700 -0.133 0.000 0.762 94 E HN 0.419 nan 8.360 nan 0.000 0.451 95 H N -0.140 118.841 119.070 -0.147 0.000 2.319 95 H HA -0.118 4.438 4.556 -0.000 0.000 0.299 95 H C 2.192 177.500 175.328 -0.032 0.000 1.092 95 H CA 1.524 57.566 56.048 -0.010 0.000 1.302 95 H CB -0.260 29.437 29.762 -0.108 0.000 1.373 95 H HN -0.034 nan 8.280 nan 0.000 0.497 96 V N 0.096 120.005 119.914 -0.009 0.000 2.392 96 V HA -0.230 3.890 4.120 -0.000 0.000 0.249 96 V C 2.585 178.611 176.094 -0.114 0.000 1.059 96 V CA 1.969 64.255 62.300 -0.023 0.000 1.051 96 V CB -1.024 30.783 31.823 -0.027 0.000 0.658 96 V HN 0.706 nan 8.190 nan 0.000 0.455 97 G N -0.984 107.630 108.800 -0.311 0.000 2.470 97 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.220 97 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.220 97 G C 1.122 175.767 174.900 -0.425 0.000 1.121 97 G CA 0.503 45.341 45.100 -0.436 0.000 0.766 97 G HN 0.551 nan 8.290 nan 0.000 0.553 98 F N 0.220 120.142 119.950 -0.046 0.000 2.765 98 F HA 0.375 4.902 4.527 -0.000 0.000 0.302 98 F C 1.959 177.792 175.800 0.054 0.000 1.111 98 F CA -0.202 57.779 58.000 -0.030 0.000 1.359 98 F CB 0.259 39.199 39.000 -0.101 0.000 1.097 98 F HN 0.220 nan 8.300 nan 0.000 0.577 99 G N 0.196 109.104 108.800 0.180 0.000 2.157 99 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.239 99 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.239 99 G C -0.014 175.073 174.900 0.312 0.000 0.982 99 G CA -0.001 45.239 45.100 0.234 0.000 0.650 99 G HN 0.144 nan 8.290 nan 0.000 0.527 100 V N 0.648 120.673 119.914 0.185 0.000 2.509 100 V HA 0.767 4.887 4.120 -0.000 0.000 0.284 100 V C 1.065 177.187 176.094 0.045 0.000 1.047 100 V CA 0.505 62.774 62.300 -0.051 0.000 0.952 100 V CB 1.438 33.279 31.823 0.029 0.000 0.988 100 V HN 0.794 nan 8.190 nan 0.000 0.469 101 G N 1.677 110.462 108.800 -0.025 0.000 3.042 101 G HA2 0.470 4.430 3.960 -0.000 0.000 0.278 101 G HA3 0.470 4.430 3.960 -0.000 0.000 0.278 101 G C 0.834 175.814 174.900 0.135 0.000 1.371 101 G CA 0.258 45.403 45.100 0.076 0.000 1.009 101 G HN 0.746 nan 8.290 nan 0.000 0.523 102 S N -0.774 115.001 115.700 0.124 0.000 2.399 102 S HA -0.068 4.402 4.470 -0.000 0.000 0.231 102 S C 2.487 177.145 174.600 0.096 0.000 1.022 102 S CA 1.713 60.002 58.200 0.149 0.000 0.983 102 S CB -0.469 62.779 63.200 0.079 0.000 0.803 102 S HN 1.171 nan 8.310 nan 0.000 0.480 103 A N 1.255 124.095 122.820 0.033 0.000 1.978 103 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 103 A C 2.257 179.771 177.584 -0.116 0.000 1.170 103 A CA 1.706 53.733 52.037 -0.017 0.000 0.636 103 A CB -0.743 18.261 19.000 0.006 0.000 0.810 103 A HN 0.500 nan 8.150 nan 0.000 0.448 104 Q N -1.522 118.167 119.800 -0.186 0.000 2.230 104 Q HA 0.070 4.410 4.340 -0.000 0.000 0.202 104 Q C 1.373 177.046 176.000 -0.545 0.000 0.963 104 Q CA 1.108 56.666 55.803 -0.409 0.000 0.866 104 Q CB -0.401 27.961 28.738 -0.627 0.000 0.931 104 Q HN 0.737 nan 8.270 nan 0.000 0.452 105 F N 0.135 119.982 119.950 -0.172 0.000 2.512 105 F HA 0.027 4.554 4.527 -0.000 0.000 0.296 105 F C 1.823 177.497 175.800 -0.211 0.000 1.110 105 F CA 0.596 58.505 58.000 -0.153 0.000 1.446 105 F CB 0.147 39.119 39.000 -0.047 0.000 1.092 105 F HN 0.114 nan 8.300 nan 0.000 0.554 106 E N 0.343 120.504 120.200 -0.066 0.000 2.077 106 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 106 E C 1.720 178.164 176.600 -0.259 0.000 0.989 106 E CA 1.456 57.792 56.400 -0.108 0.000 0.800 106 E CB -0.310 29.350 29.700 -0.067 0.000 0.746 106 E HN 0.539 nan 8.360 nan 0.000 0.452 107 N N 0.095 118.529 118.700 -0.443 0.000 2.069 107 N HA -0.166 4.573 4.740 -0.000 0.000 0.191 107 N C 1.895 176.984 175.510 -0.702 0.000 1.031 107 N CA 1.150 53.662 53.050 -0.896 0.000 0.852 107 N CB -0.031 37.593 38.487 -1.437 0.000 1.018 107 N HN -0.066 nan 8.380 nan 0.000 0.423 108 V N 1.445 121.036 119.914 -0.538 0.000 2.332 108 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 108 V C 2.397 178.202 176.094 -0.482 0.000 1.055 108 V CA 1.584 63.637 62.300 -0.412 0.000 1.038 108 V CB -0.569 30.992 31.823 -0.437 0.000 0.651 108 V HN 0.323 nan 8.190 nan 0.000 0.450 109 R N 0.640 120.793 120.500 -0.578 0.000 2.105 109 R HA -0.188 4.152 4.340 -0.000 0.000 0.239 109 R C 2.563 178.799 176.300 -0.106 0.000 1.135 109 R CA 1.925 57.759 56.100 -0.444 0.000 0.967 109 R CB -0.324 29.859 30.300 -0.195 0.000 0.861 109 R HN 0.710 nan 8.270 nan 0.000 0.442 110 S N 0.668 116.319 115.700 -0.082 0.000 2.382 110 S HA -0.210 4.260 4.470 -0.000 0.000 0.228 110 S C 1.934 176.611 174.600 0.128 0.000 1.027 110 S CA 1.522 59.754 58.200 0.054 0.000 0.991 110 S CB -0.292 62.977 63.200 0.115 0.000 0.823 110 S HN 0.576 nan 8.310 nan 0.000 0.469 111 M N -1.607 118.080 119.600 0.145 0.000 2.441 111 M HA 0.483 4.963 4.480 -0.000 0.000 0.244 111 M C 1.607 178.042 176.300 0.224 0.000 1.122 111 M CA 0.168 55.592 55.300 0.206 0.000 1.041 111 M CB -0.529 32.229 32.600 0.264 0.000 1.438 111 M HN 0.103 nan 8.290 nan 0.000 0.484 112 F N 2.839 122.815 119.950 0.042 0.000 2.075 112 F HA -0.002 4.525 4.527 -0.000 0.000 0.297 112 F C -0.719 175.138 175.800 0.094 0.000 1.113 112 F CA 1.794 59.840 58.000 0.078 0.000 1.218 112 F CB -1.304 37.650 39.000 -0.077 0.000 0.984 112 F HN 0.094 nan 8.300 nan 0.000 0.472 113 P HA -0.118 nan 4.420 nan 0.000 0.216 113 P C 1.723 179.043 177.300 0.033 0.000 1.150 113 P CA 2.157 65.322 63.100 0.108 0.000 0.837 113 P CB -0.578 31.230 31.700 0.180 0.000 0.786 114 G N -1.217 107.624 108.800 0.068 0.000 2.432 114 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 114 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 114 G C 1.365 176.271 174.900 0.010 0.000 1.135 114 G CA 0.250 45.377 45.100 0.045 0.000 0.767 114 G HN 0.212 nan 8.290 nan 0.000 0.550 115 F N 1.244 121.109 119.950 -0.142 0.000 2.128 115 F HA -0.012 4.515 4.527 -0.000 0.000 0.295 115 F C 2.624 178.289 175.800 -0.225 0.000 1.100 115 F CA 1.145 59.042 58.000 -0.171 0.000 1.260 115 F CB -0.320 38.562 39.000 -0.196 0.000 1.009 115 F HN -0.007 nan 8.300 nan 0.000 0.476 116 V N 0.914 120.562 119.914 -0.443 0.000 2.287 116 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 116 V C 2.792 178.716 176.094 -0.282 0.000 1.053 116 V CA 1.974 64.030 62.300 -0.408 0.000 1.027 116 V CB -1.687 29.974 31.823 -0.270 0.000 0.646 116 V HN 0.489 nan 8.190 nan 0.000 0.447 117 A N 0.592 123.308 122.820 -0.173 0.000 2.019 117 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 117 A C 2.487 179.982 177.584 -0.148 0.000 1.164 117 A CA 2.007 53.981 52.037 -0.105 0.000 0.644 117 A CB -0.696 18.278 19.000 -0.043 0.000 0.805 117 A HN 0.723 nan 8.150 nan 0.000 0.449 118 S N -0.816 114.744 115.700 -0.233 0.000 2.474 118 S HA -0.056 4.413 4.470 -0.000 0.000 0.235 118 S C 1.545 176.001 174.600 -0.240 0.000 0.997 118 S CA 1.385 59.450 58.200 -0.225 0.000 0.949 118 S CB -0.391 62.659 63.200 -0.251 0.000 0.766 118 S HN 0.248 nan 8.310 nan 0.000 0.517 119 V N 0.647 120.387 119.914 -0.291 0.000 2.581 119 V HA 0.585 4.704 4.120 -0.000 0.000 0.240 119 V C 1.031 177.046 176.094 -0.131 0.000 1.054 119 V CA 0.900 63.066 62.300 -0.223 0.000 1.076 119 V CB -0.278 31.384 31.823 -0.268 0.000 0.748 119 V HN 0.776 nan 8.190 nan 0.000 0.474 120 A N -0.668 122.086 122.820 -0.109 0.000 2.594 120 A HA 0.783 5.103 4.320 -0.000 0.000 0.296 120 A C -0.560 177.005 177.584 -0.032 0.000 1.061 120 A CA -0.018 51.986 52.037 -0.053 0.000 0.689 120 A CB 0.961 19.943 19.000 -0.030 0.000 1.280 120 A HN 0.609 nan 8.150 nan 0.000 0.406 121 A N 3.148 125.960 122.820 -0.012 0.000 2.524 121 A HA 0.571 4.891 4.320 -0.000 0.000 0.250 121 A C -1.908 175.697 177.584 0.035 0.000 1.078 121 A CA -0.491 51.551 52.037 0.008 0.000 0.761 121 A CB -0.766 18.240 19.000 0.011 0.000 1.012 121 A HN 0.570 nan 8.150 nan 0.000 0.500 122 P HA 0.430 nan 4.420 nan 0.000 0.281 122 P C -2.648 174.704 177.300 0.087 0.000 1.249 122 P CA -1.408 61.753 63.100 0.102 0.000 0.810 122 P CB -0.044 31.747 31.700 0.153 0.000 1.008 123 P HA 0.161 nan 4.420 nan 0.000 0.272 123 P C -0.321 177.021 177.300 0.070 0.000 1.230 123 P CA -0.260 62.881 63.100 0.067 0.000 0.788 123 P CB 0.151 31.887 31.700 0.061 0.000 0.949 124 A N 1.180 124.031 122.820 0.051 0.000 2.561 124 A HA 0.385 4.704 4.320 -0.000 0.000 0.234 124 A C 1.547 179.159 177.584 0.047 0.000 1.055 124 A CA 0.845 52.910 52.037 0.048 0.000 0.756 124 A CB -1.326 17.694 19.000 0.033 0.000 0.986 124 A HN 0.944 nan 8.150 nan 0.000 0.505 125 G N 0.548 109.379 108.800 0.052 0.000 2.253 125 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.251 125 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.251 125 G C 1.337 176.270 174.900 0.055 0.000 0.998 125 G CA 1.309 46.433 45.100 0.041 0.000 0.621 125 G HN 1.986 nan 8.290 nan 0.000 0.524 126 A N 0.551 123.427 122.820 0.093 0.000 1.877 126 A HA 0.080 4.400 4.320 -0.000 0.000 0.216 126 A C 1.972 179.709 177.584 0.256 0.000 1.186 126 A CA 2.351 54.475 52.037 0.145 0.000 0.620 126 A CB -0.488 18.653 19.000 0.236 0.000 0.822 126 A HN 0.395 nan 8.150 nan 0.000 0.443 127 D N 0.178 120.739 120.400 0.267 0.000 2.149 127 D HA -0.094 4.546 4.640 -0.000 0.000 0.198 127 D C 2.151 178.611 176.300 0.266 0.000 0.990 127 D CA 1.550 55.745 54.000 0.324 0.000 0.839 127 D CB -0.398 40.532 40.800 0.217 0.000 0.948 127 D HN 0.445 nan 8.370 nan 0.000 0.460 128 A N 0.867 123.780 122.820 0.156 0.000 1.930 128 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 128 A C 2.310 179.934 177.584 0.066 0.000 1.175 128 A CA 1.857 53.958 52.037 0.106 0.000 0.627 128 A CB -0.555 18.481 19.000 0.059 0.000 0.815 128 A HN 0.226 nan 8.150 nan 0.000 0.443 129 A N -1.212 121.611 122.820 0.006 0.000 1.933 129 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 129 A C 1.982 179.470 177.584 -0.159 0.000 1.175 129 A CA 1.320 53.276 52.037 -0.135 0.000 0.628 129 A CB -0.880 17.965 19.000 -0.258 0.000 0.814 129 A HN 0.754 nan 8.150 nan 0.000 0.444 130 W N 0.449 121.761 121.300 0.020 0.000 2.388 130 W HA -0.133 4.527 4.660 -0.000 0.000 0.294 130 W C 2.893 179.470 176.519 0.096 0.000 1.212 130 W CA 1.837 59.198 57.345 0.028 0.000 1.271 130 W CB -0.393 29.208 29.460 0.236 0.000 1.126 130 W HN 0.501 nan 8.180 nan 0.000 0.535 131 T N -1.403 113.364 114.554 0.356 0.000 2.867 131 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 131 T C 1.709 176.491 174.700 0.137 0.000 1.057 131 T CA 1.391 63.651 62.100 0.265 0.000 1.136 131 T CB -0.327 68.652 68.868 0.186 0.000 0.874 131 T HN 0.170 nan 8.240 nan 0.000 0.466 132 K N 0.153 120.578 120.400 0.041 0.000 2.155 132 K HA 0.060 4.380 4.320 -0.000 0.000 0.203 132 K C 2.243 178.780 176.600 -0.105 0.000 1.052 132 K CA 0.719 56.989 56.287 -0.028 0.000 0.948 132 K CB -0.277 32.188 32.500 -0.058 0.000 0.728 132 K HN 0.327 nan 8.250 nan 0.000 0.448 133 L N 0.651 121.762 121.223 -0.186 0.000 2.017 133 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 133 L C 1.775 178.395 176.870 -0.417 0.000 1.073 133 L CA 1.694 56.307 54.840 -0.379 0.000 0.745 133 L CB -0.518 41.186 42.059 -0.592 0.000 0.894 133 L HN 0.099 nan 8.230 nan 0.000 0.432 134 F N 0.074 119.911 119.950 -0.188 0.000 2.293 134 F HA 0.016 4.543 4.527 -0.000 0.000 0.300 134 F C 2.411 178.115 175.800 -0.160 0.000 1.086 134 F CA 1.149 59.027 58.000 -0.203 0.000 1.375 134 F CB -1.189 37.747 39.000 -0.107 0.000 1.045 134 F HN 0.192 nan 8.300 nan 0.000 0.516 135 G N -0.107 108.727 108.800 0.057 0.000 2.422 135 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.218 135 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.218 135 G C 1.790 176.656 174.900 -0.058 0.000 1.146 135 G CA 0.599 45.705 45.100 0.011 0.000 0.769 135 G HN 0.327 nan 8.290 nan 0.000 0.547 136 L N -0.108 121.039 121.223 -0.127 0.000 2.083 136 L HA 0.010 4.349 4.340 -0.000 0.000 0.209 136 L C 2.794 179.548 176.870 -0.193 0.000 1.083 136 L CA 0.624 55.369 54.840 -0.158 0.000 0.752 136 L CB -0.259 41.676 42.059 -0.207 0.000 0.899 136 L HN 0.204 nan 8.230 nan 0.000 0.433 137 I N -0.333 120.066 120.570 -0.286 0.000 2.252 137 I HA -0.291 3.878 4.170 -0.000 0.000 0.245 137 I C 2.374 178.362 176.117 -0.216 0.000 1.102 137 I CA 1.286 62.369 61.300 -0.362 0.000 1.385 137 I CB -0.078 37.567 38.000 -0.592 0.000 1.064 137 I HN 0.151 nan 8.210 nan 0.000 0.414 138 I N 0.609 121.115 120.570 -0.105 0.000 2.163 138 I HA -0.328 3.842 4.170 -0.000 0.000 0.243 138 I C 2.032 178.133 176.117 -0.027 0.000 1.085 138 I CA 1.418 62.707 61.300 -0.019 0.000 1.347 138 I CB -0.492 37.529 38.000 0.036 0.000 1.044 138 I HN 0.238 nan 8.210 nan 0.000 0.408 139 D N 0.993 121.368 120.400 -0.041 0.000 2.144 139 D HA -0.133 4.506 4.640 -0.000 0.000 0.199 139 D C 2.247 178.528 176.300 -0.031 0.000 0.984 139 D CA 1.532 55.513 54.000 -0.031 0.000 0.834 139 D CB -0.162 40.616 40.800 -0.036 0.000 0.955 139 D HN 0.349 nan 8.370 nan 0.000 0.465 140 A N 0.333 123.124 122.820 -0.048 0.000 1.972 140 A HA -0.100 4.219 4.320 -0.000 0.000 0.219 140 A C 2.335 179.914 177.584 -0.007 0.000 1.169 140 A CA 0.814 52.838 52.037 -0.022 0.000 0.635 140 A CB -0.641 18.355 19.000 -0.008 0.000 0.810 140 A HN 0.198 nan 8.150 nan 0.000 0.446 141 L N -0.324 120.885 121.223 -0.022 0.000 2.056 141 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 141 L C 2.525 179.403 176.870 0.014 0.000 1.078 141 L CA 1.568 56.408 54.840 -0.000 0.000 0.749 141 L CB -0.328 41.733 42.059 0.003 0.000 0.901 141 L HN 0.335 nan 8.230 nan 0.000 0.433 142 K N 0.191 120.598 120.400 0.010 0.000 2.057 142 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 142 K C 2.213 178.818 176.600 0.009 0.000 1.049 142 K CA 1.454 57.749 56.287 0.014 0.000 0.931 142 K CB -0.474 32.033 32.500 0.012 0.000 0.714 142 K HN 0.279 nan 8.250 nan 0.000 0.440 143 A N 1.901 124.723 122.820 0.003 0.000 1.978 143 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 143 A C 2.319 179.904 177.584 0.002 0.000 1.170 143 A CA 1.824 53.862 52.037 0.001 0.000 0.636 143 A CB -0.574 18.425 19.000 -0.002 0.000 0.810 143 A HN 0.366 nan 8.150 nan 0.000 0.448 144 A N -1.874 120.949 122.820 0.005 0.000 2.235 144 A HA 0.418 4.738 4.320 -0.000 0.000 0.208 144 A C 1.546 179.130 177.584 0.001 0.000 1.172 144 A CA 1.167 53.205 52.037 0.001 0.000 0.786 144 A CB -0.866 18.134 19.000 0.001 0.000 0.804 144 A HN 1.915 nan 8.150 nan 0.000 0.479 145 G N -2.855 105.949 108.800 0.007 0.000 2.151 145 G HA2 0.365 4.324 3.960 -0.000 0.000 0.156 145 G HA3 0.365 4.324 3.960 -0.000 0.000 0.156 145 G C 0.049 174.961 174.900 0.020 0.000 1.017 145 G CA 0.202 45.308 45.100 0.009 0.000 0.686 145 G HN 1.826 nan 8.290 nan 0.000 0.503 146 A N 0.000 122.836 122.820 0.027 0.000 2.254 146 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 146 A CA 0.000 52.061 52.037 0.041 0.000 0.836 146 A CB 0.000 19.031 19.000 0.052 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486