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 1w8g_1_A DATA FIRST_RESID 3 DATA SEQUENCE DIAHNLAQVR DKISAAATRC GRSPEEITLL AVSKTKPASA IAEAIDAGQR DATA SEQUENCE QFGENYVQEG VDKIRHFQEL GVTGLEWHFI GPLQSNKSRL VAEHFDWCHT DATA SEQUENCE IDRLRIATRL NDQRPAELPP LNVLIQINIS DENSKSGIQL AELDELAAAV DATA SEQUENCE AELPRLRLRG LMAIPAPESE YVRQFEVARQ MAVAFAGLKT RYPHIDTLSL DATA SEQUENCE GMSDDMEAAI AAGSTMVRIG TAIFGA 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.339 176.300 0.065 0.000 2.045 3 D CA 0.000 54.032 54.000 0.053 0.000 0.868 3 D CB 0.000 40.826 40.800 0.044 0.000 0.688 4 I N 2.329 122.926 120.570 0.045 0.000 2.208 4 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 4 I C 2.468 178.569 176.117 -0.027 0.000 1.097 4 I CA 1.550 62.844 61.300 -0.011 0.000 1.363 4 I CB -0.141 37.873 38.000 0.024 0.000 1.051 4 I HN 0.562 nan 8.210 nan 0.000 0.413 5 A N 0.056 122.887 122.820 0.019 0.000 1.877 5 A HA -0.322 3.998 4.320 -0.000 0.000 0.216 5 A C 2.191 179.781 177.584 0.010 0.000 1.186 5 A CA 2.249 54.292 52.037 0.010 0.000 0.620 5 A CB -1.030 17.989 19.000 0.032 0.000 0.822 5 A HN 0.551 nan 8.150 nan 0.000 0.443 6 H N 0.307 119.354 119.070 -0.038 0.000 2.353 6 H HA -0.099 4.457 4.556 -0.000 0.000 0.300 6 H C 1.968 177.263 175.328 -0.055 0.000 1.090 6 H CA 2.075 58.100 56.048 -0.039 0.000 1.327 6 H CB -0.082 29.664 29.762 -0.027 0.000 1.383 6 H HN 0.426 nan 8.280 nan 0.000 0.508 7 N N 0.273 118.957 118.700 -0.026 0.000 2.120 7 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 7 N C 2.117 177.522 175.510 -0.175 0.000 1.024 7 N CA 1.200 54.189 53.050 -0.103 0.000 0.852 7 N CB -0.431 38.012 38.487 -0.074 0.000 1.003 7 N HN 0.367 nan 8.380 nan 0.000 0.424 8 L N 0.684 121.803 121.223 -0.172 0.000 2.012 8 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 8 L C 2.380 179.148 176.870 -0.170 0.000 1.073 8 L CA 1.368 56.099 54.840 -0.183 0.000 0.748 8 L CB -0.522 41.439 42.059 -0.164 0.000 0.891 8 L HN 0.134 nan 8.230 nan 0.000 0.431 9 A N -0.672 122.044 122.820 -0.173 0.000 1.908 9 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 9 A C 2.258 179.724 177.584 -0.196 0.000 1.181 9 A CA 2.069 54.002 52.037 -0.173 0.000 0.627 9 A CB -0.665 18.230 19.000 -0.176 0.000 0.818 9 A HN 0.548 nan 8.150 nan 0.000 0.445 10 Q N -0.262 119.380 119.800 -0.265 0.000 2.084 10 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 10 Q C 1.945 177.858 176.000 -0.146 0.000 0.978 10 Q CA 2.067 57.737 55.803 -0.221 0.000 0.844 10 Q CB -0.220 28.368 28.738 -0.249 0.000 0.898 10 Q HN 0.398 nan 8.270 nan 0.000 0.426 11 V N 1.024 120.851 119.914 -0.144 0.000 2.358 11 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 11 V C 2.378 178.405 176.094 -0.112 0.000 1.047 11 V CA 2.108 64.336 62.300 -0.120 0.000 1.035 11 V CB -0.569 31.173 31.823 -0.135 0.000 0.658 11 V HN 0.351 nan 8.190 nan 0.000 0.452 12 R N -0.021 120.406 120.500 -0.122 0.000 2.096 12 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 12 R C 2.056 178.304 176.300 -0.087 0.000 1.127 12 R CA 1.722 57.759 56.100 -0.106 0.000 0.968 12 R CB -0.404 29.830 30.300 -0.109 0.000 0.861 12 R HN 0.514 nan 8.270 nan 0.000 0.440 13 D N 0.441 120.787 120.400 -0.091 0.000 2.117 13 D HA -0.117 4.523 4.640 -0.000 0.000 0.198 13 D C 1.646 177.909 176.300 -0.062 0.000 0.982 13 D CA 1.219 55.174 54.000 -0.074 0.000 0.828 13 D CB -0.008 40.744 40.800 -0.080 0.000 0.967 13 D HN 0.190 nan 8.370 nan 0.000 0.464 14 K N 0.223 120.584 120.400 -0.066 0.000 2.057 14 K HA -0.050 4.269 4.320 -0.000 0.000 0.207 14 K C 2.315 178.888 176.600 -0.045 0.000 1.049 14 K CA 0.606 56.862 56.287 -0.052 0.000 0.931 14 K CB -0.044 32.424 32.500 -0.052 0.000 0.714 14 K HN 0.165 nan 8.250 nan 0.000 0.440 15 I N 0.620 121.157 120.570 -0.055 0.000 2.142 15 I HA -0.316 3.854 4.170 -0.000 0.000 0.240 15 I C 2.701 178.794 176.117 -0.041 0.000 1.078 15 I CA 1.154 62.424 61.300 -0.050 0.000 1.343 15 I CB -0.383 37.577 38.000 -0.067 0.000 1.046 15 I HN 0.160 nan 8.210 nan 0.000 0.405 16 S N 0.518 116.191 115.700 -0.046 0.000 2.370 16 S HA -0.229 4.241 4.470 -0.000 0.000 0.226 16 S C 2.207 176.790 174.600 -0.028 0.000 1.033 16 S CA 1.564 59.742 58.200 -0.037 0.000 1.011 16 S CB -0.294 62.881 63.200 -0.041 0.000 0.852 16 S HN 0.467 nan 8.310 nan 0.000 0.457 17 A N 1.368 124.170 122.820 -0.030 0.000 1.902 17 A HA 0.172 4.492 4.320 -0.000 0.000 0.217 17 A C 2.501 180.074 177.584 -0.018 0.000 1.181 17 A CA 1.966 53.988 52.037 -0.025 0.000 0.623 17 A CB -1.450 17.532 19.000 -0.030 0.000 0.818 17 A HN 0.805 nan 8.150 nan 0.000 0.443 18 A N -0.227 122.585 122.820 -0.015 0.000 1.902 18 A HA 0.166 4.486 4.320 -0.000 0.000 0.217 18 A C 2.503 180.092 177.584 0.008 0.000 1.181 18 A CA 2.124 54.161 52.037 0.000 0.000 0.623 18 A CB -0.995 18.008 19.000 0.006 0.000 0.818 18 A HN 1.026 nan 8.150 nan 0.000 0.443 19 A N -0.138 122.681 122.820 -0.001 0.000 1.858 19 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 19 A C 2.479 180.066 177.584 0.005 0.000 1.190 19 A CA 2.676 54.715 52.037 0.004 0.000 0.617 19 A CB -1.519 17.477 19.000 -0.007 0.000 0.827 19 A HN 0.763 nan 8.150 nan 0.000 0.443 20 T N -1.934 112.619 114.554 -0.003 0.000 2.788 20 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 20 T C 1.934 176.633 174.700 -0.002 0.000 1.044 20 T CA 1.305 63.403 62.100 -0.004 0.000 1.139 20 T CB -0.401 68.461 68.868 -0.010 0.000 0.867 20 T HN 0.492 nan 8.240 nan 0.000 0.454 21 R N 0.620 121.118 120.500 -0.003 0.000 2.091 21 R HA -0.042 4.298 4.340 -0.000 0.000 0.238 21 R C 2.589 178.891 176.300 0.003 0.000 1.136 21 R CA 1.699 57.796 56.100 -0.005 0.000 0.959 21 R CB -0.754 29.540 30.300 -0.011 0.000 0.856 21 R HN 0.724 nan 8.270 nan 0.000 0.437 22 C N -1.530 117.779 119.300 0.016 0.000 2.614 22 C HA 0.524 4.984 4.460 -0.000 0.000 0.299 22 C C 1.226 176.233 174.990 0.029 0.000 1.293 22 C CA -0.358 58.676 59.018 0.028 0.000 1.713 22 C CB -0.500 27.272 27.740 0.053 0.000 1.890 22 C HN 0.631 nan 8.230 nan 0.000 0.602 23 G N 1.215 110.026 108.800 0.018 0.000 2.147 23 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.244 23 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.244 23 G C -0.085 174.827 174.900 0.020 0.000 1.005 23 G CA 0.007 45.117 45.100 0.017 0.000 0.713 23 G HN 0.756 nan 8.290 nan 0.000 0.515 24 R N -0.148 120.363 120.500 0.020 0.000 2.668 24 R HA 0.650 4.990 4.340 -0.000 0.000 0.279 24 R C 0.371 176.677 176.300 0.010 0.000 0.976 24 R CA -0.086 56.026 56.100 0.019 0.000 0.978 24 R CB 1.502 31.817 30.300 0.024 0.000 1.133 24 R HN 0.285 nan 8.270 nan 0.000 0.484 25 S N 1.693 117.399 115.700 0.009 0.000 2.528 25 S HA 0.144 4.614 4.470 -0.000 0.000 0.277 25 S C -1.674 172.924 174.600 -0.004 0.000 1.297 25 S CA -1.461 56.740 58.200 0.002 0.000 1.052 25 S CB 0.842 64.045 63.200 0.005 0.000 0.917 25 S HN 0.329 nan 8.310 nan 0.000 0.492 26 P HA -0.083 nan 4.420 nan 0.000 0.217 26 P C 0.746 178.030 177.300 -0.026 0.000 1.148 26 P CA 1.082 64.169 63.100 -0.022 0.000 0.828 26 P CB 0.083 31.767 31.700 -0.027 0.000 0.783 27 E N -0.430 119.758 120.200 -0.020 0.000 2.338 27 E HA -0.151 4.199 4.350 -0.000 0.000 0.197 27 E C 1.677 178.267 176.600 -0.016 0.000 1.007 27 E CA 0.739 57.127 56.400 -0.020 0.000 0.849 27 E CB -0.700 28.994 29.700 -0.011 0.000 0.774 27 E HN 0.448 nan 8.360 nan 0.000 0.506 28 E N -0.133 120.062 120.200 -0.009 0.000 2.268 28 E HA -0.085 4.265 4.350 -0.000 0.000 0.195 28 E C 0.011 176.598 176.600 -0.022 0.000 0.995 28 E CA 0.426 56.825 56.400 -0.001 0.000 0.836 28 E CB 0.207 29.914 29.700 0.011 0.000 0.763 28 E HN 0.185 nan 8.360 nan 0.000 0.491 29 I N 1.623 122.169 120.570 -0.039 0.000 2.339 29 I HA 0.147 4.317 4.170 -0.000 0.000 0.290 29 I C 0.110 176.175 176.117 -0.088 0.000 0.994 29 I CA -0.213 61.049 61.300 -0.064 0.000 1.191 29 I CB 1.304 39.267 38.000 -0.060 0.000 1.343 29 I HN -0.244 nan 8.210 nan 0.000 0.458 30 T N 7.017 121.501 114.554 -0.116 0.000 2.806 30 T HA 0.318 4.668 4.350 -0.000 0.000 0.290 30 T C -0.049 174.541 174.700 -0.183 0.000 0.966 30 T CA -0.328 61.679 62.100 -0.155 0.000 1.060 30 T CB 1.093 69.847 68.868 -0.190 0.000 0.927 30 T HN 0.315 nan 8.240 nan 0.000 0.485 31 L N 5.486 126.590 121.223 -0.198 0.000 2.283 31 L HA 0.491 4.831 4.340 -0.000 0.000 0.287 31 L C -0.763 175.930 176.870 -0.294 0.000 1.073 31 L CA -0.701 54.009 54.840 -0.217 0.000 0.822 31 L CB 0.213 42.150 42.059 -0.203 0.000 1.186 31 L HN 0.484 nan 8.230 nan 0.000 0.436 32 L N 6.062 127.106 121.223 -0.298 0.000 2.261 32 L HA 0.615 4.955 4.340 -0.000 0.000 0.289 32 L C 0.179 176.895 176.870 -0.257 0.000 1.059 32 L CA -0.106 54.514 54.840 -0.367 0.000 0.816 32 L CB 0.747 42.559 42.059 -0.413 0.000 1.191 32 L HN 0.790 nan 8.230 nan 0.000 0.431 33 A N 5.570 128.217 122.820 -0.289 0.000 2.350 33 A HA 0.495 4.815 4.320 -0.000 0.000 0.293 33 A C -0.319 177.366 177.584 0.168 0.000 1.231 33 A CA -0.442 51.547 52.037 -0.080 0.000 0.883 33 A CB -0.038 18.872 19.000 -0.151 0.000 1.133 33 A HN 0.513 nan 8.150 nan 0.000 0.533 34 V N 4.026 124.068 119.914 0.213 0.000 2.368 34 V HA 0.176 4.296 4.120 -0.000 0.000 0.266 34 V C 1.060 177.311 176.094 0.261 0.000 1.045 34 V CA 0.677 63.087 62.300 0.183 0.000 0.899 34 V CB 0.761 32.622 31.823 0.064 0.000 1.006 34 V HN 1.034 nan 8.190 nan 0.000 0.470 35 S N 2.786 118.565 115.700 0.131 0.000 2.568 35 S HA 0.132 4.602 4.470 -0.000 0.000 0.232 35 S C 0.560 175.085 174.600 -0.125 0.000 0.975 35 S CA -0.748 57.314 58.200 -0.230 0.000 0.949 35 S CB -0.390 62.695 63.200 -0.192 0.000 0.829 35 S HN 0.849 nan 8.310 nan 0.000 0.479 36 K N 2.039 122.439 120.400 -0.001 0.000 2.489 36 K HA 0.204 4.524 4.320 -0.000 0.000 0.278 36 K C 0.871 177.500 176.600 0.048 0.000 1.000 36 K CA 0.815 57.133 56.287 0.052 0.000 1.012 36 K CB -0.431 32.084 32.500 0.024 0.000 0.903 36 K HN 0.355 nan 8.250 nan 0.000 0.485 37 T N -1.478 113.131 114.554 0.091 0.000 7.578 37 T HA -0.187 4.163 4.350 -0.000 0.000 0.299 37 T C -0.369 174.320 174.700 -0.019 0.000 2.097 37 T CA 1.340 63.470 62.100 0.049 0.000 3.248 37 T CB -1.311 67.596 68.868 0.065 0.000 2.014 37 T HN 0.721 nan 8.240 nan 0.000 1.198 38 K N 2.504 122.850 120.400 -0.091 0.000 2.123 38 K HA 0.618 4.938 4.320 -0.000 0.000 0.259 38 K C -2.411 174.116 176.600 -0.122 0.000 0.960 38 K CA -2.319 53.877 56.287 -0.153 0.000 0.872 38 K CB 1.388 33.650 32.500 -0.397 0.000 1.079 38 K HN 0.293 nan 8.250 nan 0.000 0.440 39 P HA 0.087 nan 4.420 nan 0.000 0.274 39 P C 0.264 177.526 177.300 -0.064 0.000 1.246 39 P CA -0.199 62.858 63.100 -0.072 0.000 0.795 39 P CB 0.626 32.295 31.700 -0.053 0.000 1.006 40 A N 1.721 124.479 122.820 -0.103 0.000 1.948 40 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 40 A C 2.269 179.900 177.584 0.078 0.000 1.177 40 A CA 2.500 54.494 52.037 -0.072 0.000 0.636 40 A CB -1.846 16.808 19.000 -0.576 0.000 0.815 40 A HN 0.688 nan 8.150 nan 0.000 0.449 41 S N 0.101 115.804 115.700 0.005 0.000 2.400 41 S HA -0.002 4.468 4.470 -0.000 0.000 0.232 41 S C 2.023 176.700 174.600 0.127 0.000 1.025 41 S CA 1.390 59.637 58.200 0.078 0.000 0.993 41 S CB -0.641 62.581 63.200 0.037 0.000 0.808 41 S HN 0.924 nan 8.310 nan 0.000 0.478 42 A N 1.854 124.735 122.820 0.102 0.000 1.897 42 A HA 0.217 4.537 4.320 -0.000 0.000 0.215 42 A C 2.211 179.946 177.584 0.251 0.000 1.181 42 A CA 1.143 53.285 52.037 0.175 0.000 0.620 42 A CB -0.732 18.339 19.000 0.118 0.000 0.821 42 A HN 0.564 nan 8.150 nan 0.000 0.443 43 I N -0.065 120.572 120.570 0.112 0.000 2.286 43 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 43 I C 2.922 179.025 176.117 -0.024 0.000 1.115 43 I CA 0.992 62.272 61.300 -0.032 0.000 1.392 43 I CB -0.305 37.542 38.000 -0.256 0.000 1.065 43 I HN 0.353 nan 8.210 nan 0.000 0.418 44 A N 0.430 123.380 122.820 0.217 0.000 1.933 44 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 44 A C 2.232 179.911 177.584 0.159 0.000 1.175 44 A CA 1.620 53.810 52.037 0.255 0.000 0.628 44 A CB -0.521 18.719 19.000 0.401 0.000 0.814 44 A HN 0.438 nan 8.150 nan 0.000 0.444 45 E N -0.351 119.949 120.200 0.167 0.000 2.077 45 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 45 E C 2.351 179.031 176.600 0.133 0.000 0.989 45 E CA 0.921 57.405 56.400 0.140 0.000 0.800 45 E CB -0.275 29.512 29.700 0.144 0.000 0.746 45 E HN 0.623 nan 8.360 nan 0.000 0.452 46 A N 1.215 124.151 122.820 0.194 0.000 1.902 46 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 46 A C 2.159 179.856 177.584 0.188 0.000 1.181 46 A CA 1.045 53.206 52.037 0.206 0.000 0.623 46 A CB -0.566 18.691 19.000 0.428 0.000 0.818 46 A HN 0.135 nan 8.150 nan 0.000 0.443 47 I N -0.414 120.259 120.570 0.172 0.000 2.179 47 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 47 I C 2.235 178.391 176.117 0.065 0.000 1.088 47 I CA 1.864 63.222 61.300 0.097 0.000 1.357 47 I CB -0.371 37.600 38.000 -0.048 0.000 1.051 47 I HN 0.318 nan 8.210 nan 0.000 0.409 48 D N 0.893 121.336 120.400 0.071 0.000 2.221 48 D HA -0.150 4.490 4.640 -0.000 0.000 0.204 48 D C 1.922 178.246 176.300 0.041 0.000 0.982 48 D CA 1.234 55.270 54.000 0.059 0.000 0.857 48 D CB 0.098 40.939 40.800 0.069 0.000 0.934 48 D HN 0.324 nan 8.370 nan 0.000 0.475 49 A N -1.307 121.537 122.820 0.039 0.000 2.238 49 A HA 0.479 4.799 4.320 -0.000 0.000 0.208 49 A C 1.776 179.355 177.584 -0.009 0.000 1.177 49 A CA 0.954 52.998 52.037 0.013 0.000 0.804 49 A CB -0.288 18.714 19.000 0.004 0.000 0.823 49 A HN 0.386 nan 8.150 nan 0.000 0.482 50 G N -1.437 107.362 108.800 -0.002 0.000 2.179 50 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.220 50 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.220 50 G C 0.220 175.083 174.900 -0.062 0.000 0.990 50 G CA 0.263 45.347 45.100 -0.025 0.000 0.646 50 G HN 0.707 nan 8.290 nan 0.000 0.517 51 Q N 0.638 120.396 119.800 -0.071 0.000 2.313 51 Q HA 0.640 4.980 4.340 -0.000 0.000 0.266 51 Q C 1.473 177.339 176.000 -0.223 0.000 0.989 51 Q CA 0.088 55.763 55.803 -0.213 0.000 0.890 51 Q CB 0.536 29.109 28.738 -0.275 0.000 1.200 51 Q HN 0.288 nan 8.270 nan 0.000 0.396 52 R N 2.263 122.545 120.500 -0.363 0.000 2.369 52 R HA 0.185 4.525 4.340 -0.000 0.000 0.210 52 R C -0.304 175.747 176.300 -0.416 0.000 0.881 52 R CA 0.294 56.248 56.100 -0.245 0.000 1.031 52 R CB 0.732 30.952 30.300 -0.133 0.000 1.184 52 R HN 0.658 nan 8.270 nan 0.000 0.581 53 Q N 0.596 119.993 119.800 -0.672 0.000 2.325 53 Q HA 0.426 4.766 4.340 -0.000 0.000 0.262 53 Q C -1.189 174.294 176.000 -0.861 0.000 0.968 53 Q CA -0.199 55.276 55.803 -0.547 0.000 0.877 53 Q CB 1.609 30.112 28.738 -0.391 0.000 1.253 53 Q HN -0.098 nan 8.270 nan 0.000 0.448 54 F N -0.007 119.760 119.950 -0.305 0.000 2.551 54 F HA 0.601 5.128 4.527 -0.000 0.000 0.316 54 F C 0.607 176.428 175.800 0.035 0.000 1.089 54 F CA -0.921 56.945 58.000 -0.223 0.000 0.915 54 F CB 2.170 40.853 39.000 -0.529 0.000 1.186 54 F HN 0.504 nan 8.300 nan 0.000 0.456 55 G N 1.987 110.918 108.800 0.218 0.000 2.416 55 G HA2 0.630 4.590 3.960 -0.000 0.000 0.324 55 G HA3 0.630 4.590 3.960 -0.000 0.000 0.324 55 G C -1.279 173.752 174.900 0.218 0.000 1.194 55 G CA -0.436 44.766 45.100 0.169 0.000 0.922 55 G HN 0.419 nan 8.290 nan 0.000 0.467 56 E N 1.217 121.572 120.200 0.259 0.000 2.288 56 E HA 0.257 4.607 4.350 -0.000 0.000 0.268 56 E C -0.123 176.356 176.600 -0.202 0.000 0.885 56 E CA -0.767 55.743 56.400 0.182 0.000 0.767 56 E CB 2.595 32.594 29.700 0.499 0.000 1.220 56 E HN 0.476 nan 8.360 nan 0.000 0.427 57 N N 0.030 118.494 118.700 -0.394 0.000 2.348 57 N HA 0.053 4.793 4.740 -0.000 0.000 0.183 57 N C -0.843 174.180 175.510 -0.811 0.000 1.094 57 N CA 0.383 52.914 53.050 -0.865 0.000 0.885 57 N CB 0.419 38.275 38.487 -1.051 0.000 1.065 57 N HN 0.307 nan 8.380 nan 0.000 0.472 58 Y N -0.555 119.832 120.300 0.145 0.000 2.376 58 Y HA 0.331 4.881 4.550 -0.000 0.000 0.340 58 Y C 1.106 177.217 175.900 0.352 0.000 0.965 58 Y CA -1.216 57.029 58.100 0.242 0.000 1.078 58 Y CB 1.210 39.740 38.460 0.116 0.000 1.193 58 Y HN -0.326 nan 8.280 nan 0.000 0.452 59 V N 1.084 121.253 119.914 0.425 0.000 2.261 59 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 59 V C 2.092 178.292 176.094 0.178 0.000 1.047 59 V CA 2.188 64.608 62.300 0.201 0.000 1.015 59 V CB -0.287 31.513 31.823 -0.038 0.000 0.642 59 V HN 0.809 nan 8.190 nan 0.000 0.446 60 Q N 0.342 120.219 119.800 0.128 0.000 2.079 60 Q HA -0.210 4.129 4.340 -0.000 0.000 0.200 60 Q C 2.212 178.240 176.000 0.047 0.000 0.974 60 Q CA 2.209 58.044 55.803 0.053 0.000 0.840 60 Q CB -0.408 28.346 28.738 0.028 0.000 0.898 60 Q HN 0.730 nan 8.270 nan 0.000 0.430 61 E N -1.198 119.066 120.200 0.106 0.000 2.049 61 E HA -0.218 4.132 4.350 -0.000 0.000 0.198 61 E C 1.801 178.444 176.600 0.071 0.000 1.007 61 E CA 1.504 57.959 56.400 0.093 0.000 0.809 61 E CB -0.655 29.150 29.700 0.175 0.000 0.749 61 E HN 0.494 nan 8.360 nan 0.000 0.450 62 G N 0.467 109.375 108.800 0.180 0.000 2.421 62 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 62 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 62 G C 1.698 176.496 174.900 -0.169 0.000 1.171 62 G CA 1.071 46.278 45.100 0.178 0.000 0.775 62 G HN 0.271 nan 8.290 nan 0.000 0.543 63 V N 1.413 121.261 119.914 -0.109 0.000 2.407 63 V HA -0.152 3.968 4.120 -0.000 0.000 0.248 63 V C 2.558 178.425 176.094 -0.377 0.000 1.055 63 V CA 2.153 64.235 62.300 -0.363 0.000 1.049 63 V CB -0.426 31.197 31.823 -0.334 0.000 0.662 63 V HN 0.268 nan 8.190 nan 0.000 0.455 64 D N 0.049 120.312 120.400 -0.229 0.000 2.117 64 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 64 D C 2.249 178.430 176.300 -0.198 0.000 0.987 64 D CA 1.208 55.096 54.000 -0.187 0.000 0.829 64 D CB -0.183 40.544 40.800 -0.122 0.000 0.961 64 D HN 0.426 nan 8.370 nan 0.000 0.460 65 K N 0.170 120.435 120.400 -0.226 0.000 2.025 65 K HA -0.030 4.290 4.320 -0.000 0.000 0.207 65 K C 2.298 178.744 176.600 -0.258 0.000 1.049 65 K CA 0.611 56.790 56.287 -0.180 0.000 0.933 65 K CB -0.090 32.342 32.500 -0.113 0.000 0.714 65 K HN 0.120 nan 8.250 nan 0.000 0.438 66 I N 0.993 121.121 120.570 -0.736 0.000 2.151 66 I HA -0.343 3.827 4.170 -0.000 0.000 0.243 66 I C 2.421 178.384 176.117 -0.258 0.000 1.080 66 I CA 1.465 62.277 61.300 -0.813 0.000 1.339 66 I CB -0.243 37.119 38.000 -1.063 0.000 1.039 66 I HN 0.146 nan 8.210 nan 0.000 0.409 67 R N -0.581 119.771 120.500 -0.248 0.000 2.081 67 R HA -0.232 4.108 4.340 -0.000 0.000 0.235 67 R C 2.358 178.605 176.300 -0.088 0.000 1.131 67 R CA 1.792 57.813 56.100 -0.132 0.000 0.960 67 R CB -0.674 29.534 30.300 -0.153 0.000 0.856 67 R HN 0.467 nan 8.270 nan 0.000 0.436 68 H N 0.025 118.961 119.070 -0.224 0.000 2.290 68 H HA -0.149 4.407 4.556 -0.000 0.000 0.298 68 H C 1.518 176.645 175.328 -0.335 0.000 1.087 68 H CA 2.065 57.914 56.048 -0.331 0.000 1.291 68 H CB -0.154 29.306 29.762 -0.504 0.000 1.369 68 H HN 0.089 nan 8.280 nan 0.000 0.492 69 F N 0.327 120.289 119.950 0.021 0.000 2.367 69 F HA -0.007 4.520 4.527 -0.000 0.000 0.298 69 F C 2.788 178.598 175.800 0.016 0.000 1.094 69 F CA 0.978 58.997 58.000 0.030 0.000 1.409 69 F CB -0.440 38.702 39.000 0.237 0.000 1.064 69 F HN 0.265 nan 8.300 nan 0.000 0.528 70 Q N 0.144 120.036 119.800 0.153 0.000 2.084 70 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 70 Q C 2.039 178.051 176.000 0.019 0.000 0.978 70 Q CA 1.489 57.348 55.803 0.092 0.000 0.844 70 Q CB 0.020 28.793 28.738 0.059 0.000 0.898 70 Q HN 0.212 nan 8.270 nan 0.000 0.426 71 E N -0.047 120.121 120.200 -0.053 0.000 2.216 71 E HA -0.104 4.245 4.350 -0.000 0.000 0.192 71 E C 1.646 178.185 176.600 -0.102 0.000 0.988 71 E CA 0.418 56.770 56.400 -0.080 0.000 0.834 71 E CB 0.048 29.683 29.700 -0.107 0.000 0.772 71 E HN 0.234 nan 8.360 nan 0.000 0.479 72 L N 0.049 121.180 121.223 -0.154 0.000 2.465 72 L HA 0.048 4.388 4.340 -0.000 0.000 0.224 72 L C 1.336 178.197 176.870 -0.015 0.000 1.145 72 L CA 1.320 56.088 54.840 -0.120 0.000 0.834 72 L CB -0.670 41.286 42.059 -0.172 0.000 0.944 72 L HN 0.290 nan 8.230 nan 0.000 0.451 73 G N -0.990 107.819 108.800 0.015 0.000 2.147 73 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.244 73 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.244 73 G C 0.288 175.231 174.900 0.073 0.000 1.005 73 G CA 0.233 45.357 45.100 0.040 0.000 0.713 73 G HN 0.148 nan 8.290 nan 0.000 0.515 74 V N 1.504 121.488 119.914 0.117 0.000 2.614 74 V HA 0.668 4.788 4.120 -0.000 0.000 0.291 74 V C 0.981 177.156 176.094 0.136 0.000 1.049 74 V CA 0.636 63.021 62.300 0.142 0.000 1.038 74 V CB 1.262 33.218 31.823 0.221 0.000 0.980 74 V HN 0.869 nan 8.190 nan 0.000 0.481 75 T N 0.423 115.039 114.554 0.103 0.000 2.916 75 T HA 0.719 5.069 4.350 -0.000 0.000 0.292 75 T C 0.615 175.364 174.700 0.083 0.000 1.055 75 T CA 0.005 62.163 62.100 0.097 0.000 1.009 75 T CB 1.889 70.802 68.868 0.073 0.000 1.118 75 T HN 1.667 nan 8.240 nan 0.000 0.497 76 G N 0.590 109.440 108.800 0.085 0.000 2.176 76 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.232 76 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.232 76 G C -0.093 174.840 174.900 0.055 0.000 0.986 76 G CA -0.036 45.103 45.100 0.064 0.000 0.643 76 G HN 0.892 nan 8.290 nan 0.000 0.522 77 L N 0.173 121.439 121.223 0.072 0.000 2.418 77 L HA 0.672 5.012 4.340 -0.000 0.000 0.265 77 L C 0.573 177.457 176.870 0.024 0.000 1.143 77 L CA -0.387 54.450 54.840 -0.004 0.000 0.809 77 L CB 1.212 43.243 42.059 -0.047 0.000 1.124 77 L HN 0.184 nan 8.230 nan 0.000 0.456 78 E N 1.032 121.190 120.200 -0.070 0.000 2.216 78 E HA 0.295 4.645 4.350 -0.000 0.000 0.260 78 E C -1.881 174.782 176.600 0.106 0.000 0.880 78 E CA -0.571 55.892 56.400 0.106 0.000 0.765 78 E CB 1.248 31.054 29.700 0.178 0.000 1.174 78 E HN 0.337 nan 8.360 nan 0.000 0.417 79 W N 3.202 124.692 121.300 0.316 0.000 2.429 79 W HA 0.349 5.009 4.660 -0.000 0.000 0.314 79 W C 0.087 176.943 176.519 0.561 0.000 1.062 79 W CA -0.543 57.031 57.345 0.382 0.000 1.211 79 W CB 1.114 30.600 29.460 0.044 0.000 1.305 79 W HN 0.375 nan 8.180 nan 0.000 0.476 80 H N 3.233 122.733 119.070 0.717 0.000 2.505 80 H HA 0.227 4.783 4.556 -0.000 0.000 0.338 80 H C -1.195 174.383 175.328 0.415 0.000 1.057 80 H CA -1.021 55.344 56.048 0.529 0.000 1.202 80 H CB 1.893 31.707 29.762 0.086 0.000 1.466 80 H HN 0.228 nan 8.280 nan 0.000 0.499 81 F N 5.321 125.325 119.950 0.090 0.000 2.404 81 F HA 0.177 4.704 4.527 0.000 0.000 0.358 81 F C 0.836 176.520 175.800 -0.194 0.000 1.120 81 F CA -0.714 57.064 58.000 -0.370 0.000 1.144 81 F CB 0.239 38.717 39.000 -0.871 0.000 1.133 81 F HN 0.528 nan 8.300 nan 0.000 0.495 82 I N 3.001 123.092 120.570 -0.799 0.000 4.050 82 I HA 0.531 4.701 4.170 -0.000 0.000 0.327 82 I C 0.566 176.310 176.117 -0.621 0.000 1.473 82 I CA -0.257 60.701 61.300 -0.571 0.000 1.124 82 I CB -0.019 37.698 38.000 -0.472 0.000 1.129 82 I HN 0.537 nan 8.210 nan 0.000 0.428 83 G N 2.084 110.220 108.800 -1.106 0.000 2.491 83 G HA2 0.598 4.558 3.960 -0.000 0.000 0.327 83 G HA3 0.598 4.558 3.960 -0.000 0.000 0.327 83 G C -2.860 171.834 174.900 -0.343 0.000 1.189 83 G CA -1.556 43.107 45.100 -0.728 0.000 0.956 83 G HN -0.017 nan 8.290 nan 0.000 0.491 84 P HA 0.105 nan 4.420 nan 0.000 0.268 84 P C -0.449 176.979 177.300 0.213 0.000 1.204 84 P CA -0.027 63.108 63.100 0.058 0.000 0.768 84 P CB 1.131 32.861 31.700 0.050 0.000 0.842 85 L N 3.506 124.856 121.223 0.211 0.000 2.295 85 L HA 0.276 4.616 4.340 -0.000 0.000 0.285 85 L C 0.396 177.322 176.870 0.093 0.000 1.035 85 L CA -0.495 54.461 54.840 0.193 0.000 0.806 85 L CB 1.077 43.219 42.059 0.138 0.000 1.214 85 L HN 0.390 nan 8.230 nan 0.000 0.426 86 Q N 1.182 121.021 119.800 0.065 0.000 2.266 86 Q HA 0.226 4.566 4.340 -0.000 0.000 0.261 86 Q C 0.967 176.976 176.000 0.014 0.000 0.985 86 Q CA -0.428 55.400 55.803 0.042 0.000 0.873 86 Q CB 2.012 30.779 28.738 0.047 0.000 1.306 86 Q HN 0.776 nan 8.270 nan 0.000 0.447 87 S N 1.292 116.999 115.700 0.013 0.000 2.383 87 S HA -0.229 4.241 4.470 -0.000 0.000 0.229 87 S C 1.343 175.942 174.600 -0.002 0.000 1.030 87 S CA 1.759 59.961 58.200 0.004 0.000 1.002 87 S CB -0.399 62.805 63.200 0.007 0.000 0.829 87 S HN 0.826 nan 8.310 nan 0.000 0.467 88 N N 1.724 120.426 118.700 0.003 0.000 2.459 88 N HA -0.056 4.684 4.740 -0.000 0.000 0.181 88 N C 0.989 176.497 175.510 -0.005 0.000 1.046 88 N CA 0.883 53.934 53.050 0.002 0.000 0.904 88 N CB -0.405 38.087 38.487 0.007 0.000 0.964 88 N HN 0.537 nan 8.380 nan 0.000 0.444 89 K N -0.279 120.113 120.400 -0.014 0.000 2.358 89 K HA 0.179 4.499 4.320 -0.000 0.000 0.200 89 K C 1.374 177.928 176.600 -0.078 0.000 1.030 89 K CA 0.259 56.524 56.287 -0.036 0.000 1.097 89 K CB 0.487 32.968 32.500 -0.033 0.000 0.862 89 K HN 0.278 nan 8.250 nan 0.000 0.534 90 S N 0.962 116.624 115.700 -0.063 0.000 2.402 90 S HA -0.169 4.301 4.470 -0.000 0.000 0.229 90 S C 2.027 176.594 174.600 -0.056 0.000 1.021 90 S CA 0.639 58.791 58.200 -0.080 0.000 0.974 90 S CB -0.104 63.068 63.200 -0.045 0.000 0.800 90 S HN 0.254 nan 8.310 nan 0.000 0.484 91 R N 0.926 121.410 120.500 -0.026 0.000 2.091 91 R HA 0.019 4.359 4.340 -0.000 0.000 0.238 91 R C 2.271 178.585 176.300 0.023 0.000 1.136 91 R CA 1.573 57.669 56.100 -0.006 0.000 0.959 91 R CB -0.534 29.767 30.300 0.001 0.000 0.856 91 R HN 0.478 nan 8.270 nan 0.000 0.437 92 L N -0.105 121.142 121.223 0.042 0.000 2.083 92 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 92 L C 2.381 179.370 176.870 0.199 0.000 1.083 92 L CA 0.899 55.826 54.840 0.145 0.000 0.752 92 L CB -0.298 41.805 42.059 0.072 0.000 0.899 92 L HN 0.064 nan 8.230 nan 0.000 0.433 93 V N -0.084 119.840 119.914 0.016 0.000 2.307 93 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 93 V C 2.729 178.898 176.094 0.124 0.000 1.045 93 V CA 1.760 64.062 62.300 0.003 0.000 1.024 93 V CB -0.879 30.691 31.823 -0.421 0.000 0.651 93 V HN 0.473 nan 8.190 nan 0.000 0.449 94 A N -0.482 122.357 122.820 0.031 0.000 1.972 94 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 94 A C 2.141 179.722 177.584 -0.005 0.000 1.169 94 A CA 1.818 53.866 52.037 0.017 0.000 0.635 94 A CB -0.384 18.609 19.000 -0.012 0.000 0.810 94 A HN 0.646 nan 8.150 nan 0.000 0.446 95 E N -2.077 118.094 120.200 -0.048 0.000 2.318 95 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 95 E C 1.165 177.506 176.600 -0.431 0.000 0.998 95 E CA 0.881 57.129 56.400 -0.254 0.000 0.859 95 E CB 0.024 29.511 29.700 -0.355 0.000 0.812 95 E HN 0.880 nan 8.360 nan 0.000 0.492 96 H N -2.080 117.014 119.070 0.041 0.000 3.091 96 H HA 0.189 4.745 4.556 -0.000 0.000 0.249 96 H C -0.173 175.098 175.328 -0.094 0.000 0.985 96 H CA -0.311 55.700 56.048 -0.062 0.000 1.177 96 H CB 0.576 30.236 29.762 -0.170 0.000 1.456 96 H HN -0.090 nan 8.280 nan 0.000 0.467 97 F N 1.269 121.301 119.950 0.136 0.000 2.378 97 F HA 0.146 4.673 4.527 -0.000 0.000 0.325 97 F C 1.137 177.042 175.800 0.174 0.000 1.097 97 F CA -0.297 57.824 58.000 0.202 0.000 1.079 97 F CB 1.110 40.242 39.000 0.220 0.000 1.240 97 F HN 0.088 nan 8.300 nan 0.000 0.519 98 D N 0.605 121.263 120.400 0.431 0.000 2.277 98 D HA -0.022 4.618 4.640 -0.000 0.000 0.209 98 D C -0.429 175.939 176.300 0.112 0.000 0.970 98 D CA 1.055 55.212 54.000 0.262 0.000 0.874 98 D CB 0.304 41.318 40.800 0.357 0.000 0.982 98 D HN 0.296 nan 8.370 nan 0.000 0.504 99 W N 0.159 121.515 121.300 0.094 0.000 2.950 99 W HA 0.411 5.071 4.660 -0.000 0.000 0.340 99 W C -0.849 175.808 176.519 0.230 0.000 1.139 99 W CA -0.839 56.544 57.345 0.064 0.000 1.188 99 W CB 1.586 30.926 29.460 -0.201 0.000 1.426 99 W HN -0.271 nan 8.180 nan 0.000 0.531 100 C N 2.505 122.084 119.300 0.465 0.000 2.446 100 C HA 0.425 4.885 4.460 -0.000 0.000 0.329 100 C C 0.785 176.051 174.990 0.461 0.000 1.166 100 C CA -0.386 58.877 59.018 0.408 0.000 1.341 100 C CB -0.164 27.718 27.740 0.237 0.000 1.970 100 C HN 0.923 nan 8.230 nan 0.000 0.452 101 H N 2.474 121.666 119.070 0.202 0.000 2.539 101 H HA 0.055 4.611 4.556 -0.000 0.000 0.269 101 H C 1.145 176.522 175.328 0.081 0.000 0.980 101 H CA 0.902 57.039 56.048 0.148 0.000 1.152 101 H CB 0.506 30.325 29.762 0.094 0.000 1.407 101 H HN 0.792 nan 8.280 nan 0.000 0.564 102 T N -0.781 113.892 114.554 0.199 0.000 3.293 102 T HA 0.191 4.541 4.350 -0.000 0.000 0.276 102 T C 0.243 175.001 174.700 0.098 0.000 1.003 102 T CA -0.452 61.718 62.100 0.117 0.000 0.916 102 T CB -0.437 68.478 68.868 0.079 0.000 1.134 102 T HN -0.011 nan 8.240 nan 0.000 0.530 103 I N 4.374 124.999 120.570 0.092 0.000 2.421 103 I HA 0.234 4.404 4.170 -0.000 0.000 0.291 103 I C 0.367 176.511 176.117 0.044 0.000 1.089 103 I CA -0.090 61.248 61.300 0.063 0.000 1.354 103 I CB 0.165 38.197 38.000 0.052 0.000 1.413 103 I HN 0.477 nan 8.210 nan 0.000 0.513 104 D N 6.426 126.849 120.400 0.039 0.000 2.556 104 D HA 0.105 4.745 4.640 -0.000 0.000 0.237 104 D C 0.281 176.595 176.300 0.023 0.000 1.296 104 D CA -0.354 53.663 54.000 0.027 0.000 0.807 104 D CB 0.665 41.481 40.800 0.027 0.000 1.084 104 D HN 0.573 nan 8.370 nan 0.000 0.510 105 R N -0.833 119.681 120.500 0.024 0.000 2.663 105 R HA 0.332 4.672 4.340 -0.000 0.000 0.267 105 R C -0.369 175.943 176.300 0.020 0.000 1.038 105 R CA -0.899 55.213 56.100 0.020 0.000 0.886 105 R CB 0.643 30.955 30.300 0.020 0.000 1.249 105 R HN -0.072 nan 8.270 nan 0.000 0.463 106 L N 1.771 123.005 121.223 0.017 0.000 2.056 106 L HA 0.064 4.404 4.340 -0.000 0.000 0.207 106 L C 2.329 179.208 176.870 0.015 0.000 1.078 106 L CA 1.636 56.486 54.840 0.017 0.000 0.749 106 L CB -0.469 41.599 42.059 0.016 0.000 0.901 106 L HN 0.705 nan 8.230 nan 0.000 0.433 107 R N -0.793 119.716 120.500 0.015 0.000 2.091 107 R HA -0.193 4.146 4.340 -0.000 0.000 0.238 107 R C 2.223 178.530 176.300 0.012 0.000 1.136 107 R CA 1.855 57.962 56.100 0.012 0.000 0.959 107 R CB -0.671 29.636 30.300 0.012 0.000 0.856 107 R HN 0.352 nan 8.270 nan 0.000 0.437 108 I N 0.757 121.337 120.570 0.016 0.000 2.315 108 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 108 I C 2.189 178.314 176.117 0.014 0.000 1.117 108 I CA 1.129 62.438 61.300 0.015 0.000 1.404 108 I CB -0.231 37.783 38.000 0.024 0.000 1.071 108 I HN 0.107 nan 8.210 nan 0.000 0.419 109 A N -0.436 122.394 122.820 0.017 0.000 1.902 109 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 109 A C 2.431 180.020 177.584 0.009 0.000 1.181 109 A CA 2.503 54.549 52.037 0.015 0.000 0.623 109 A CB -1.541 17.470 19.000 0.018 0.000 0.818 109 A HN 0.550 nan 8.150 nan 0.000 0.443 110 T N -2.311 112.248 114.554 0.009 0.000 2.821 110 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 110 T C 1.971 176.672 174.700 0.002 0.000 1.046 110 T CA 1.193 63.297 62.100 0.007 0.000 1.139 110 T CB -0.344 68.529 68.868 0.008 0.000 0.871 110 T HN 0.495 nan 8.240 nan 0.000 0.454 111 R N 0.692 121.193 120.500 0.002 0.000 2.070 111 R HA 0.094 4.434 4.340 -0.000 0.000 0.233 111 R C 2.637 178.933 176.300 -0.007 0.000 1.137 111 R CA 1.561 57.660 56.100 -0.002 0.000 0.945 111 R CB -0.759 29.539 30.300 -0.003 0.000 0.845 111 R HN 0.377 nan 8.270 nan 0.000 0.430 112 L N 0.675 121.894 121.223 -0.007 0.000 2.013 112 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 112 L C 2.295 179.159 176.870 -0.010 0.000 1.073 112 L CA 1.653 56.487 54.840 -0.010 0.000 0.753 112 L CB -0.605 41.451 42.059 -0.005 0.000 0.890 112 L HN 0.296 nan 8.230 nan 0.000 0.432 113 N N -0.007 118.689 118.700 -0.007 0.000 2.069 113 N HA -0.229 4.511 4.740 -0.000 0.000 0.191 113 N C 1.440 176.944 175.510 -0.010 0.000 1.031 113 N CA 1.819 54.864 53.050 -0.008 0.000 0.852 113 N CB -0.001 38.484 38.487 -0.003 0.000 1.018 113 N HN 0.211 nan 8.380 nan 0.000 0.423 114 D N -0.331 120.064 120.400 -0.008 0.000 2.269 114 D HA -0.072 4.568 4.640 -0.000 0.000 0.208 114 D C 1.250 177.542 176.300 -0.012 0.000 0.963 114 D CA 0.814 54.809 54.000 -0.008 0.000 0.864 114 D CB -0.107 40.690 40.800 -0.005 0.000 0.936 114 D HN 0.545 nan 8.370 nan 0.000 0.505 115 Q N -0.357 119.435 119.800 -0.014 0.000 2.356 115 Q HA 0.088 4.428 4.340 -0.000 0.000 0.205 115 Q C 0.475 176.459 176.000 -0.026 0.000 0.901 115 Q CA -0.229 55.563 55.803 -0.018 0.000 0.938 115 Q CB 0.647 29.375 28.738 -0.016 0.000 1.081 115 Q HN -0.096 nan 8.270 nan 0.000 0.517 116 R N 2.484 122.969 120.500 -0.024 0.000 2.248 116 R HA 0.167 4.507 4.340 -0.000 0.000 0.328 116 R C -2.567 173.713 176.300 -0.034 0.000 1.067 116 R CA -1.953 54.129 56.100 -0.031 0.000 0.924 116 R CB 0.239 30.524 30.300 -0.026 0.000 1.013 116 R HN -0.150 nan 8.270 nan 0.000 0.454 117 P HA 0.018 nan 4.420 nan 0.000 0.266 117 P C -0.301 176.980 177.300 -0.032 0.000 1.195 117 P CA 0.191 63.268 63.100 -0.039 0.000 0.768 117 P CB 0.974 32.644 31.700 -0.051 0.000 0.838 118 A N 2.906 125.711 122.820 -0.026 0.000 2.067 118 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 118 A C 1.654 179.225 177.584 -0.022 0.000 1.158 118 A CA 1.447 53.471 52.037 -0.022 0.000 0.661 118 A CB -0.786 18.204 19.000 -0.017 0.000 0.801 118 A HN 0.530 nan 8.150 nan 0.000 0.452 119 E N -0.167 120.019 120.200 -0.022 0.000 2.285 119 E HA 0.113 4.463 4.350 -0.000 0.000 0.194 119 E C 0.413 177.001 176.600 -0.019 0.000 0.997 119 E CA 0.083 56.472 56.400 -0.019 0.000 0.845 119 E CB -0.196 29.493 29.700 -0.017 0.000 0.782 119 E HN 0.608 nan 8.360 nan 0.000 0.491 120 L N 1.904 123.112 121.223 -0.026 0.000 2.453 120 L HA 0.239 4.579 4.340 -0.000 0.000 0.261 120 L C -1.917 174.936 176.870 -0.028 0.000 1.179 120 L CA -2.122 52.703 54.840 -0.024 0.000 0.813 120 L CB -0.171 41.869 42.059 -0.031 0.000 1.110 120 L HN -0.098 nan 8.230 nan 0.000 0.466 121 P HA 0.147 nan 4.420 nan 0.000 0.270 121 P C -2.511 174.749 177.300 -0.067 0.000 1.223 121 P CA -1.129 61.943 63.100 -0.047 0.000 0.785 121 P CB -0.364 31.308 31.700 -0.047 0.000 0.923 122 P HA -0.001 nan 4.420 nan 0.000 0.265 122 P C -0.392 176.823 177.300 -0.142 0.000 1.187 122 P CA -0.015 63.023 63.100 -0.103 0.000 0.766 122 P CB 0.181 31.809 31.700 -0.120 0.000 0.820 123 L N 4.243 125.397 121.223 -0.115 0.000 2.477 123 L HA 0.117 4.456 4.340 -0.000 0.000 0.272 123 L C 0.172 176.899 176.870 -0.237 0.000 1.157 123 L CA 0.308 55.068 54.840 -0.134 0.000 0.889 123 L CB -0.592 41.438 42.059 -0.048 0.000 1.158 123 L HN 0.246 nan 8.230 nan 0.000 0.473 124 N N 4.929 123.349 118.700 -0.466 0.000 2.470 124 N HA 0.290 5.030 4.740 -0.000 0.000 0.268 124 N C -0.670 174.625 175.510 -0.358 0.000 1.136 124 N CA -0.009 52.606 53.050 -0.725 0.000 0.961 124 N CB 1.386 38.738 38.487 -1.892 0.000 1.067 124 N HN 0.521 nan 8.380 nan 0.000 0.468 125 V N 0.429 120.243 119.914 -0.168 0.000 2.823 125 V HA 0.660 4.780 4.120 -0.000 0.000 0.312 125 V C -0.400 175.736 176.094 0.069 0.000 1.072 125 V CA -1.009 61.303 62.300 0.021 0.000 0.937 125 V CB 1.814 33.650 31.823 0.021 0.000 1.013 125 V HN 0.350 nan 8.190 nan 0.000 0.430 126 L N 3.916 125.206 121.223 0.111 0.000 2.334 126 L HA 0.627 4.967 4.340 -0.000 0.000 0.273 126 L C -0.412 176.492 176.870 0.056 0.000 1.013 126 L CA -0.733 54.148 54.840 0.070 0.000 0.816 126 L CB 2.185 44.246 42.059 0.004 0.000 1.278 126 L HN 0.556 nan 8.230 nan 0.000 0.431 127 I N 1.936 122.523 120.570 0.029 0.000 2.371 127 I HA 0.139 4.309 4.170 -0.000 0.000 0.290 127 I C 0.220 176.349 176.117 0.021 0.000 1.028 127 I CA -0.024 61.287 61.300 0.019 0.000 1.345 127 I CB 1.362 39.356 38.000 -0.010 0.000 1.407 127 I HN 0.629 nan 8.210 nan 0.000 0.501 128 Q N 6.714 126.531 119.800 0.028 0.000 2.279 128 Q HA 0.353 4.692 4.340 -0.000 0.000 0.256 128 Q C -1.072 174.934 176.000 0.010 0.000 0.937 128 Q CA -0.656 55.161 55.803 0.023 0.000 0.933 128 Q CB 0.962 29.720 28.738 0.033 0.000 1.189 128 Q HN 0.454 nan 8.270 nan 0.000 0.417 129 I N 3.865 124.436 120.570 0.001 0.000 2.359 129 I HA 0.154 4.324 4.170 -0.000 0.000 0.294 129 I C 0.051 176.164 176.117 -0.006 0.000 0.987 129 I CA -0.648 60.650 61.300 -0.004 0.000 1.225 129 I CB 1.069 39.064 38.000 -0.008 0.000 1.366 129 I HN 0.659 nan 8.210 nan 0.000 0.466 130 N N 5.563 124.260 118.700 -0.004 0.000 2.508 130 N HA 0.062 4.802 4.740 -0.000 0.000 0.253 130 N C 0.611 176.116 175.510 -0.010 0.000 1.145 130 N CA -0.014 53.032 53.050 -0.006 0.000 0.973 130 N CB 0.368 38.854 38.487 -0.002 0.000 1.305 130 N HN 0.563 nan 8.380 nan 0.000 0.506 131 I N 2.404 122.964 120.570 -0.016 0.000 2.584 131 I HA 0.011 4.181 4.170 -0.000 0.000 0.255 131 I C 1.156 177.261 176.117 -0.020 0.000 1.145 131 I CA 1.043 62.331 61.300 -0.021 0.000 1.462 131 I CB 0.171 38.151 38.000 -0.032 0.000 1.102 131 I HN 0.617 nan 8.210 nan 0.000 0.433 132 S N -2.301 113.388 115.700 -0.018 0.000 2.976 132 S HA 0.236 4.706 4.470 -0.000 0.000 0.252 132 S C -0.095 174.498 174.600 -0.010 0.000 0.940 132 S CA -0.583 57.607 58.200 -0.015 0.000 1.283 132 S CB -0.390 62.798 63.200 -0.020 0.000 1.194 132 S HN 0.255 nan 8.310 nan 0.000 0.662 133 D N 2.974 123.369 120.400 -0.008 0.000 2.472 133 D HA 0.239 4.879 4.640 -0.000 0.000 0.234 133 D C 1.115 177.414 176.300 -0.002 0.000 1.088 133 D CA -0.340 53.657 54.000 -0.005 0.000 0.882 133 D CB 1.393 42.189 40.800 -0.005 0.000 1.037 133 D HN 0.565 nan 8.370 nan 0.000 0.520 134 E N 2.102 122.302 120.200 -0.000 0.000 2.268 134 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 134 E C 0.359 176.961 176.600 0.003 0.000 0.995 134 E CA 0.711 57.112 56.400 0.002 0.000 0.836 134 E CB 0.060 29.761 29.700 0.002 0.000 0.763 134 E HN 0.180 nan 8.360 nan 0.000 0.491 135 N N 0.611 119.313 118.700 0.003 0.000 2.322 135 N HA 0.026 4.766 4.740 -0.000 0.000 0.194 135 N C -0.424 175.090 175.510 0.006 0.000 1.126 135 N CA 0.202 53.255 53.050 0.005 0.000 0.845 135 N CB 1.052 39.542 38.487 0.006 0.000 0.976 135 N HN 0.037 nan 8.380 nan 0.000 0.475 136 S N 0.655 116.358 115.700 0.005 0.000 2.501 136 S HA 0.304 4.774 4.470 -0.000 0.000 0.301 136 S C 0.714 175.318 174.600 0.007 0.000 1.096 136 S CA -0.744 57.459 58.200 0.006 0.000 1.063 136 S CB 1.302 64.503 63.200 0.002 0.000 1.042 136 S HN 0.268 nan 8.310 nan 0.000 0.494 137 K N 1.596 122.002 120.400 0.010 0.000 2.399 137 K HA 0.327 4.647 4.320 -0.000 0.000 0.204 137 K C -0.211 176.397 176.600 0.013 0.000 1.023 137 K CA -0.363 55.931 56.287 0.012 0.000 1.127 137 K CB 0.354 32.862 32.500 0.014 0.000 0.856 137 K HN 0.302 nan 8.250 nan 0.000 0.514 138 S N 0.979 116.686 115.700 0.011 0.000 2.525 138 S HA 0.622 5.092 4.470 -0.000 0.000 0.278 138 S C 0.001 174.606 174.600 0.009 0.000 1.234 138 S CA 0.150 58.357 58.200 0.012 0.000 1.058 138 S CB 1.388 64.592 63.200 0.007 0.000 0.983 138 S HN 0.664 nan 8.310 nan 0.000 0.495 139 G N 1.778 110.585 108.800 0.013 0.000 2.675 139 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.686 139 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.686 139 G C -0.617 174.288 174.900 0.009 0.000 1.215 139 G CA -0.503 44.603 45.100 0.010 0.000 0.777 139 G HN 0.956 nan 8.290 nan 0.000 0.638 140 I N -1.455 119.120 120.570 0.008 0.000 2.934 140 I HA 0.732 4.902 4.170 -0.000 0.000 0.315 140 I C 0.371 176.490 176.117 0.003 0.000 0.997 140 I CA -1.278 60.026 61.300 0.006 0.000 1.184 140 I CB 1.104 39.107 38.000 0.006 0.000 1.400 140 I HN 0.493 nan 8.210 nan 0.000 0.549 141 Q N 2.241 122.043 119.800 0.003 0.000 2.340 141 Q HA 0.273 4.613 4.340 -0.000 0.000 0.249 141 Q C 0.869 176.870 176.000 0.001 0.000 0.957 141 Q CA -0.187 55.617 55.803 0.001 0.000 0.882 141 Q CB 1.769 30.508 28.738 0.002 0.000 1.235 141 Q HN 0.756 nan 8.270 nan 0.000 0.439 142 L N 1.094 122.316 121.223 -0.001 0.000 2.127 142 L HA -0.270 4.070 4.340 -0.000 0.000 0.211 142 L C 1.971 178.843 176.870 0.003 0.000 1.089 142 L CA 1.499 56.339 54.840 0.000 0.000 0.757 142 L CB -0.478 41.581 42.059 -0.001 0.000 0.899 142 L HN 0.754 nan 8.230 nan 0.000 0.434 143 A N -0.186 122.636 122.820 0.004 0.000 2.076 143 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 143 A C 1.954 179.543 177.584 0.008 0.000 1.160 143 A CA 1.532 53.572 52.037 0.006 0.000 0.653 143 A CB -0.337 18.666 19.000 0.005 0.000 0.801 143 A HN 0.546 nan 8.150 nan 0.000 0.455 144 E N -0.993 119.211 120.200 0.007 0.000 2.479 144 E HA 0.075 4.425 4.350 -0.000 0.000 0.193 144 E C 1.526 178.130 176.600 0.006 0.000 1.049 144 E CA -0.064 56.341 56.400 0.008 0.000 0.870 144 E CB 0.025 29.729 29.700 0.007 0.000 0.944 144 E HN 0.491 nan 8.360 nan 0.000 0.492 145 L N 1.641 122.866 121.223 0.003 0.000 2.027 145 L HA -0.137 4.202 4.340 -0.000 0.000 0.206 145 L C 1.415 178.281 176.870 -0.007 0.000 1.074 145 L CA 1.946 56.781 54.840 -0.009 0.000 0.745 145 L CB -0.250 41.801 42.059 -0.013 0.000 0.898 145 L HN -0.081 nan 8.230 nan 0.000 0.433 146 D N -0.286 120.125 120.400 0.018 0.000 2.123 146 D HA -0.253 4.387 4.640 -0.000 0.000 0.196 146 D C 2.073 178.412 176.300 0.066 0.000 0.992 146 D CA 1.624 55.657 54.000 0.056 0.000 0.833 146 D CB -0.018 40.819 40.800 0.061 0.000 0.954 146 D HN 0.595 nan 8.370 nan 0.000 0.455 147 E N -0.251 119.974 120.200 0.042 0.000 2.047 147 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 147 E C 2.090 178.712 176.600 0.037 0.000 0.987 147 E CA 0.475 56.899 56.400 0.040 0.000 0.799 147 E CB -0.089 29.627 29.700 0.027 0.000 0.752 147 E HN 0.085 nan 8.360 nan 0.000 0.449 148 L N 0.836 122.071 121.223 0.019 0.000 2.093 148 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 148 L C 2.239 179.110 176.870 0.002 0.000 1.085 148 L CA 2.074 56.920 54.840 0.011 0.000 0.755 148 L CB -0.707 41.353 42.059 0.002 0.000 0.904 148 L HN 0.194 nan 8.230 nan 0.000 0.435 149 A N -0.415 122.386 122.820 -0.032 0.000 1.902 149 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 149 A C 2.466 180.077 177.584 0.045 0.000 1.181 149 A CA 1.888 53.853 52.037 -0.120 0.000 0.623 149 A CB -1.183 17.593 19.000 -0.373 0.000 0.818 149 A HN 0.563 nan 8.150 nan 0.000 0.443 150 A N -0.191 122.733 122.820 0.173 0.000 1.902 150 A HA 0.135 4.455 4.320 -0.000 0.000 0.217 150 A C 2.518 180.178 177.584 0.127 0.000 1.181 150 A CA 2.251 54.424 52.037 0.227 0.000 0.623 150 A CB -1.027 18.067 19.000 0.157 0.000 0.818 150 A HN 1.061 nan 8.150 nan 0.000 0.443 151 A N -0.741 122.125 122.820 0.077 0.000 1.873 151 A HA 0.034 4.354 4.320 -0.000 0.000 0.215 151 A C 2.208 179.822 177.584 0.049 0.000 1.186 151 A CA 1.707 53.775 52.037 0.052 0.000 0.616 151 A CB -0.903 18.118 19.000 0.035 0.000 0.823 151 A HN 0.398 nan 8.150 nan 0.000 0.442 152 V N -0.057 119.883 119.914 0.043 0.000 2.515 152 V HA -0.205 3.915 4.120 -0.000 0.000 0.250 152 V C 2.970 179.097 176.094 0.055 0.000 1.058 152 V CA 1.676 63.997 62.300 0.035 0.000 1.064 152 V CB -1.080 30.752 31.823 0.016 0.000 0.675 152 V HN 0.599 nan 8.190 nan 0.000 0.461 153 A N -0.442 122.433 122.820 0.091 0.000 2.070 153 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 153 A C 2.079 179.723 177.584 0.101 0.000 1.159 153 A CA 1.362 53.479 52.037 0.134 0.000 0.656 153 A CB -0.276 18.880 19.000 0.261 0.000 0.800 153 A HN 0.533 nan 8.150 nan 0.000 0.453 154 E N -0.301 119.942 120.200 0.072 0.000 2.435 154 E HA 0.079 4.429 4.350 -0.000 0.000 0.195 154 E C 0.037 176.659 176.600 0.036 0.000 1.029 154 E CA 0.021 56.451 56.400 0.049 0.000 0.865 154 E CB -0.173 29.549 29.700 0.037 0.000 0.833 154 E HN 0.597 nan 8.360 nan 0.000 0.510 155 L N 3.950 125.194 121.223 0.034 0.000 2.456 155 L HA 0.052 4.391 4.340 -0.000 0.000 0.277 155 L C -1.120 175.759 176.870 0.014 0.000 1.124 155 L CA -1.081 53.771 54.840 0.020 0.000 0.880 155 L CB 0.449 42.517 42.059 0.015 0.000 1.192 155 L HN -0.118 nan 8.230 nan 0.000 0.463 156 P HA -0.089 nan 4.420 nan 0.000 0.225 156 P C 0.882 178.175 177.300 -0.013 0.000 1.156 156 P CA 0.922 64.023 63.100 0.002 0.000 0.787 156 P CB 0.252 31.953 31.700 0.001 0.000 0.802 157 R N -0.671 119.819 120.500 -0.017 0.000 2.334 157 R HA 0.328 4.668 4.340 -0.000 0.000 0.216 157 R C 0.821 177.096 176.300 -0.041 0.000 0.905 157 R CA 0.009 56.092 56.100 -0.029 0.000 1.064 157 R CB 0.081 30.366 30.300 -0.023 0.000 1.046 157 R HN 0.316 nan 8.270 nan 0.000 0.508 158 L N 0.127 121.329 121.223 -0.036 0.000 2.303 158 L HA 0.551 4.891 4.340 -0.000 0.000 0.266 158 L C 0.083 176.914 176.870 -0.064 0.000 1.011 158 L CA -1.050 53.760 54.840 -0.051 0.000 0.818 158 L CB 1.860 43.905 42.059 -0.023 0.000 1.326 158 L HN -0.206 nan 8.230 nan 0.000 0.435 159 R N 1.713 122.147 120.500 -0.111 0.000 2.500 159 R HA 0.384 4.724 4.340 -0.000 0.000 0.299 159 R C -1.502 174.759 176.300 -0.064 0.000 1.038 159 R CA -0.810 55.214 56.100 -0.127 0.000 0.903 159 R CB 1.547 31.666 30.300 -0.302 0.000 1.177 159 R HN 0.469 nan 8.270 nan 0.000 0.455 160 L N 4.960 126.239 121.223 0.093 0.000 2.433 160 L HA 0.265 4.605 4.340 -0.000 0.000 0.275 160 L C 0.346 177.322 176.870 0.177 0.000 1.128 160 L CA 0.556 55.452 54.840 0.093 0.000 0.875 160 L CB 0.620 42.716 42.059 0.063 0.000 1.171 160 L HN 0.652 nan 8.230 nan 0.000 0.463 161 R N 3.692 124.266 120.500 0.123 0.000 2.404 161 R HA 0.501 4.841 4.340 -0.000 0.000 0.237 161 R C 0.520 176.976 176.300 0.261 0.000 0.907 161 R CA 0.446 56.671 56.100 0.208 0.000 1.063 161 R CB 0.737 31.142 30.300 0.175 0.000 1.134 161 R HN 0.914 nan 8.270 nan 0.000 0.529 162 G N 0.212 109.130 108.800 0.195 0.000 2.366 162 G HA2 0.095 4.055 3.960 -0.000 0.000 0.190 162 G HA3 0.095 4.055 3.960 -0.000 0.000 0.190 162 G C -1.702 173.276 174.900 0.131 0.000 1.299 162 G CA -0.878 44.377 45.100 0.260 0.000 1.056 162 G HN -0.010 nan 8.290 nan 0.000 0.468 163 L N 0.344 121.617 121.223 0.084 0.000 2.350 163 L HA 0.874 5.214 4.340 -0.000 0.000 0.260 163 L C -0.289 176.540 176.870 -0.068 0.000 1.015 163 L CA -0.959 53.887 54.840 0.011 0.000 0.821 163 L CB 2.290 44.370 42.059 0.036 0.000 1.370 163 L HN 0.689 nan 8.230 nan 0.000 0.416 164 M N 1.609 121.185 119.600 -0.040 0.000 2.550 164 M HA 0.853 5.333 4.480 -0.000 0.000 0.292 164 M C -1.947 174.338 176.300 -0.024 0.000 1.221 164 M CA -0.356 54.921 55.300 -0.038 0.000 0.873 164 M CB 2.395 35.010 32.600 0.024 0.000 1.727 164 M HN 0.770 nan 8.290 nan 0.000 0.459 165 A N 3.956 126.757 122.820 -0.032 0.000 2.572 165 A HA 0.787 5.107 4.320 -0.000 0.000 0.295 165 A C -1.701 175.866 177.584 -0.028 0.000 1.072 165 A CA -0.635 51.385 52.037 -0.028 0.000 0.691 165 A CB 1.473 20.449 19.000 -0.039 0.000 1.291 165 A HN 0.790 nan 8.150 nan 0.000 0.404 166 I N 2.519 123.075 120.570 -0.024 0.000 2.460 166 I HA 0.288 4.458 4.170 -0.000 0.000 0.277 166 I C -2.339 173.763 176.117 -0.024 0.000 1.057 166 I CA -1.686 59.599 61.300 -0.026 0.000 1.179 166 I CB 1.376 39.361 38.000 -0.025 0.000 1.329 166 I HN 0.367 nan 8.210 nan 0.000 0.478 167 P HA 0.074 nan 4.420 nan 0.000 0.269 167 P C 0.014 177.303 177.300 -0.018 0.000 1.217 167 P CA -0.251 62.834 63.100 -0.026 0.000 0.783 167 P CB 0.580 32.259 31.700 -0.034 0.000 0.898 168 A N 3.755 126.566 122.820 -0.014 0.000 2.520 168 A HA 0.221 4.541 4.320 -0.000 0.000 0.235 168 A C -1.858 175.723 177.584 -0.006 0.000 1.065 168 A CA -0.671 51.361 52.037 -0.008 0.000 0.764 168 A CB -1.554 17.443 19.000 -0.005 0.000 1.002 168 A HN 0.439 nan 8.150 nan 0.000 0.502 169 P HA 0.209 nan 4.420 nan 0.000 0.261 169 P C -0.489 176.814 177.300 0.005 0.000 1.173 169 P CA 0.696 63.798 63.100 0.003 0.000 0.760 169 P CB 0.437 32.140 31.700 0.006 0.000 0.783 170 E N 1.315 121.520 120.200 0.008 0.000 2.274 170 E HA 0.286 4.636 4.350 -0.000 0.000 0.269 170 E C 0.312 176.927 176.600 0.025 0.000 0.891 170 E CA -0.488 55.919 56.400 0.013 0.000 0.784 170 E CB 0.818 30.521 29.700 0.005 0.000 1.225 170 E HN 0.209 nan 8.360 nan 0.000 0.412 171 S N 2.898 118.615 115.700 0.029 0.000 2.478 171 S HA 0.143 4.613 4.470 -0.000 0.000 0.222 171 S C 0.330 174.965 174.600 0.058 0.000 1.008 171 S CA 0.054 58.277 58.200 0.038 0.000 0.928 171 S CB -0.085 63.133 63.200 0.030 0.000 0.781 171 S HN 0.486 nan 8.310 nan 0.000 0.518 172 E N 0.910 121.144 120.200 0.056 0.000 2.194 172 E HA 0.189 4.539 4.350 -0.000 0.000 0.284 172 E C -0.126 176.539 176.600 0.109 0.000 1.035 172 E CA -0.451 55.997 56.400 0.079 0.000 0.836 172 E CB 0.636 30.370 29.700 0.057 0.000 1.070 172 E HN 0.417 nan 8.360 nan 0.000 0.401 173 Y N 4.534 124.849 120.300 0.025 0.000 2.151 173 Y HA -0.308 4.242 4.550 -0.000 0.000 0.284 173 Y C 1.696 177.638 175.900 0.071 0.000 1.166 173 Y CA 1.738 59.860 58.100 0.038 0.000 1.163 173 Y CB -0.076 38.390 38.460 0.011 0.000 0.974 173 Y HN 0.393 nan 8.280 nan 0.000 0.511 174 V N 0.863 120.820 119.914 0.071 0.000 2.282 174 V HA -0.350 3.770 4.120 -0.000 0.000 0.249 174 V C 2.527 178.620 176.094 -0.003 0.000 1.057 174 V CA 2.339 64.650 62.300 0.018 0.000 1.032 174 V CB -0.546 31.317 31.823 0.068 0.000 0.645 174 V HN 0.354 nan 8.190 nan 0.000 0.447 175 R N -0.358 120.142 120.500 0.001 0.000 2.090 175 R HA -0.058 4.282 4.340 -0.000 0.000 0.228 175 R C 2.271 178.547 176.300 -0.039 0.000 1.110 175 R CA 1.014 57.109 56.100 -0.009 0.000 0.973 175 R CB -0.617 29.685 30.300 0.002 0.000 0.869 175 R HN 0.637 nan 8.270 nan 0.000 0.440 176 Q N -0.475 119.292 119.800 -0.055 0.000 2.077 176 Q HA -0.186 4.154 4.340 -0.000 0.000 0.206 176 Q C 1.862 177.793 176.000 -0.114 0.000 0.989 176 Q CA 1.815 57.572 55.803 -0.077 0.000 0.853 176 Q CB -0.285 28.414 28.738 -0.065 0.000 0.907 176 Q HN 0.207 nan 8.270 nan 0.000 0.418 177 F N 1.497 121.240 119.950 -0.345 0.000 2.113 177 F HA -0.138 4.389 4.527 -0.000 0.000 0.297 177 F C 1.935 177.632 175.800 -0.170 0.000 1.103 177 F CA 1.466 59.275 58.000 -0.318 0.000 1.248 177 F CB 0.028 38.747 39.000 -0.468 0.000 0.999 177 F HN 0.016 nan 8.300 nan 0.000 0.475 178 E N -0.329 119.819 120.200 -0.087 0.000 2.085 178 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 178 E C 2.293 178.791 176.600 -0.171 0.000 0.994 178 E CA 1.664 57.992 56.400 -0.120 0.000 0.801 178 E CB -0.360 29.332 29.700 -0.013 0.000 0.743 178 E HN 0.287 nan 8.360 nan 0.000 0.453 179 V N 1.146 120.980 119.914 -0.134 0.000 2.358 179 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 179 V C 2.275 178.276 176.094 -0.154 0.000 1.047 179 V CA 1.691 63.923 62.300 -0.114 0.000 1.035 179 V CB -0.597 31.180 31.823 -0.077 0.000 0.658 179 V HN 0.310 nan 8.190 nan 0.000 0.452 180 A N -0.198 122.497 122.820 -0.209 0.000 1.933 180 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 180 A C 2.340 179.754 177.584 -0.284 0.000 1.175 180 A CA 1.321 53.220 52.037 -0.230 0.000 0.628 180 A CB -0.423 18.434 19.000 -0.238 0.000 0.814 180 A HN 0.369 nan 8.150 nan 0.000 0.444 181 R N -0.143 120.102 120.500 -0.424 0.000 2.096 181 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 181 R C 2.222 178.411 176.300 -0.184 0.000 1.127 181 R CA 1.542 57.419 56.100 -0.373 0.000 0.968 181 R CB -0.746 29.261 30.300 -0.489 0.000 0.861 181 R HN 0.760 nan 8.270 nan 0.000 0.440 182 Q N -0.444 119.267 119.800 -0.149 0.000 2.096 182 Q HA -0.109 4.231 4.340 -0.000 0.000 0.204 182 Q C 2.085 178.051 176.000 -0.057 0.000 0.982 182 Q CA 1.302 57.056 55.803 -0.083 0.000 0.850 182 Q CB -0.083 28.614 28.738 -0.068 0.000 0.901 182 Q HN 0.190 nan 8.270 nan 0.000 0.422 183 M N -0.208 119.349 119.600 -0.073 0.000 2.132 183 M HA -0.099 4.381 4.480 -0.000 0.000 0.263 183 M C 2.301 178.600 176.300 -0.002 0.000 1.065 183 M CA 1.375 56.647 55.300 -0.046 0.000 1.122 183 M CB -1.073 31.478 32.600 -0.082 0.000 1.365 183 M HN 0.236 nan 8.290 nan 0.000 0.411 184 A N -0.242 122.559 122.820 -0.032 0.000 1.933 184 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 184 A C 2.435 180.082 177.584 0.105 0.000 1.175 184 A CA 1.544 53.612 52.037 0.053 0.000 0.628 184 A CB -0.897 18.092 19.000 -0.019 0.000 0.814 184 A HN 0.291 nan 8.150 nan 0.000 0.444 185 V N -0.153 119.778 119.914 0.028 0.000 2.295 185 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 185 V C 3.069 179.187 176.094 0.039 0.000 1.049 185 V CA 1.922 64.236 62.300 0.023 0.000 1.024 185 V CB -1.231 30.588 31.823 -0.007 0.000 0.648 185 V HN 0.613 nan 8.190 nan 0.000 0.447 186 A N -0.376 122.472 122.820 0.047 0.000 1.908 186 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 186 A C 2.123 179.763 177.584 0.093 0.000 1.181 186 A CA 2.130 54.198 52.037 0.052 0.000 0.627 186 A CB -0.759 18.266 19.000 0.041 0.000 0.818 186 A HN 0.515 nan 8.150 nan 0.000 0.445 187 F N 1.114 121.045 119.950 -0.033 0.000 2.095 187 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 187 F C 2.537 178.331 175.800 -0.011 0.000 1.104 187 F CA 1.204 59.188 58.000 -0.026 0.000 1.232 187 F CB -0.696 38.286 39.000 -0.029 0.000 0.987 187 F HN 0.247 nan 8.300 nan 0.000 0.475 188 A N 0.225 123.002 122.820 -0.072 0.000 1.902 188 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 188 A C 2.526 180.033 177.584 -0.129 0.000 1.181 188 A CA 1.722 53.663 52.037 -0.162 0.000 0.623 188 A CB -1.816 17.162 19.000 -0.037 0.000 0.818 188 A HN 0.528 nan 8.150 nan 0.000 0.443 189 G N -0.369 108.397 108.800 -0.058 0.000 2.421 189 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.216 189 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.216 189 G C 1.459 176.347 174.900 -0.019 0.000 1.171 189 G CA 1.194 46.278 45.100 -0.027 0.000 0.775 189 G HN 0.388 nan 8.290 nan 0.000 0.543 190 L N 0.515 121.714 121.223 -0.039 0.000 2.046 190 L HA 0.074 4.413 4.340 -0.000 0.000 0.208 190 L C 2.713 179.578 176.870 -0.009 0.000 1.077 190 L CA 1.783 56.620 54.840 -0.006 0.000 0.747 190 L CB -0.412 41.589 42.059 -0.097 0.000 0.896 190 L HN 0.154 nan 8.230 nan 0.000 0.432 191 K N -1.222 119.068 120.400 -0.183 0.000 2.152 191 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 191 K C 1.918 178.459 176.600 -0.099 0.000 1.048 191 K CA 1.717 57.878 56.287 -0.210 0.000 0.933 191 K CB -0.089 32.178 32.500 -0.388 0.000 0.721 191 K HN 0.610 nan 8.250 nan 0.000 0.447 192 T N -1.121 113.391 114.554 -0.070 0.000 2.915 192 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 192 T C 1.781 176.454 174.700 -0.046 0.000 1.071 192 T CA 1.065 63.135 62.100 -0.051 0.000 1.132 192 T CB -0.122 68.722 68.868 -0.039 0.000 0.878 192 T HN 0.418 nan 8.240 nan 0.000 0.479 193 R N -1.194 119.289 120.500 -0.027 0.000 2.310 193 R HA 0.283 4.623 4.340 -0.000 0.000 0.199 193 R C -0.132 176.052 176.300 -0.193 0.000 0.891 193 R CA -0.488 55.547 56.100 -0.108 0.000 1.060 193 R CB -0.111 30.105 30.300 -0.140 0.000 1.188 193 R HN 0.340 nan 8.270 nan 0.000 0.607 194 Y N 3.615 123.847 120.300 -0.114 0.000 2.304 194 Y HA 0.354 4.904 4.550 -0.000 0.000 0.327 194 Y C -1.871 173.900 175.900 -0.215 0.000 1.209 194 Y CA -2.543 55.465 58.100 -0.152 0.000 1.299 194 Y CB 0.563 38.941 38.460 -0.136 0.000 1.249 194 Y HN 0.081 nan 8.280 nan 0.000 0.519 195 P HA 0.093 nan 4.420 nan 0.000 0.276 195 P C -0.803 176.136 177.300 -0.602 0.000 1.244 195 P CA -0.284 62.611 63.100 -0.341 0.000 0.801 195 P CB 0.470 31.953 31.700 -0.362 0.000 1.006 196 H N -1.177 117.920 119.070 0.046 0.000 2.557 196 H HA -0.161 4.395 4.556 -0.000 0.000 0.319 196 H C -0.664 174.704 175.328 0.068 0.000 1.102 196 H CA -0.008 56.070 56.048 0.051 0.000 1.126 196 H CB -2.816 26.971 29.762 0.041 0.000 1.498 196 H HN 0.204 nan 8.280 nan 0.000 0.411 197 I N 2.496 123.115 120.570 0.083 0.000 2.291 197 I HA 0.159 4.329 4.170 -0.000 0.000 0.292 197 I C 0.622 176.811 176.117 0.121 0.000 1.064 197 I CA -0.029 61.324 61.300 0.089 0.000 1.269 197 I CB 0.954 38.910 38.000 -0.073 0.000 1.418 197 I HN 0.684 nan 8.210 nan 0.000 0.485 198 D N 2.088 122.671 120.400 0.304 0.000 2.530 198 D HA 0.042 4.682 4.640 -0.000 0.000 0.253 198 D C -0.090 176.467 176.300 0.428 0.000 1.338 198 D CA -0.042 54.173 54.000 0.359 0.000 0.806 198 D CB 0.478 41.422 40.800 0.241 0.000 1.160 198 D HN 0.239 nan 8.370 nan 0.000 0.514 199 T N 1.215 116.028 114.554 0.432 0.000 2.840 199 T HA 0.497 4.847 4.350 -0.000 0.000 0.287 199 T C -1.290 173.271 174.700 -0.231 0.000 0.991 199 T CA -0.589 61.577 62.100 0.110 0.000 0.964 199 T CB 1.922 70.903 68.868 0.187 0.000 0.954 199 T HN 0.058 nan 8.240 nan 0.000 0.438 200 L N 3.595 124.470 121.223 -0.580 0.000 2.353 200 L HA 0.606 4.946 4.340 -0.000 0.000 0.270 200 L C -0.011 176.633 176.870 -0.376 0.000 1.003 200 L CA -0.348 54.056 54.840 -0.727 0.000 0.862 200 L CB 1.425 42.751 42.059 -1.221 0.000 1.221 200 L HN 0.606 nan 8.230 nan 0.000 0.430 201 S N 5.794 121.335 115.700 -0.264 0.000 2.411 201 S HA 0.673 5.143 4.470 -0.000 0.000 0.304 201 S C -0.791 173.739 174.600 -0.116 0.000 1.098 201 S CA -0.323 57.779 58.200 -0.164 0.000 1.068 201 S CB -0.350 62.774 63.200 -0.126 0.000 1.032 201 S HN 0.601 nan 8.310 nan 0.000 0.511 202 L N 4.714 125.865 121.223 -0.121 0.000 2.588 202 L HA 0.743 5.083 4.340 -0.000 0.000 0.263 202 L C -0.469 176.349 176.870 -0.087 0.000 0.935 202 L CA 1.065 55.842 54.840 -0.105 0.000 0.891 202 L CB 1.365 43.341 42.059 -0.139 0.000 1.318 202 L HN 0.870 nan 8.230 nan 0.000 0.409 203 G N 4.270 113.031 108.800 -0.064 0.000 3.055 203 G HA2 0.166 4.126 3.960 -0.000 0.000 0.685 203 G HA3 0.166 4.126 3.960 -0.000 0.000 0.685 203 G C -1.219 173.653 174.900 -0.046 0.000 1.212 203 G CA -0.264 44.806 45.100 -0.049 0.000 0.822 203 G HN 0.716 nan 8.290 nan 0.000 0.610 204 M N 0.686 120.266 119.600 -0.032 0.000 2.752 204 M HA 0.536 5.016 4.480 -0.000 0.000 0.285 204 M C 1.807 178.095 176.300 -0.019 0.000 1.140 204 M CA -0.540 54.742 55.300 -0.030 0.000 0.767 204 M CB 1.043 33.629 32.600 -0.024 0.000 1.736 204 M HN 0.446 nan 8.290 nan 0.000 0.452 205 S N 0.648 116.339 115.700 -0.015 0.000 2.359 205 S HA -0.142 4.327 4.470 -0.000 0.000 0.224 205 S C 1.053 175.655 174.600 0.003 0.000 1.035 205 S CA 1.639 59.833 58.200 -0.011 0.000 1.018 205 S CB -0.349 62.846 63.200 -0.009 0.000 0.876 205 S HN 0.585 nan 8.310 nan 0.000 0.448 206 D N 1.164 121.569 120.400 0.009 0.000 2.317 206 D HA -0.032 4.608 4.640 -0.000 0.000 0.211 206 D C 0.729 177.052 176.300 0.039 0.000 0.966 206 D CA 0.822 54.834 54.000 0.021 0.000 0.876 206 D CB -0.162 40.649 40.800 0.019 0.000 0.927 206 D HN 0.576 nan 8.370 nan 0.000 0.519 207 D N -0.829 119.590 120.400 0.032 0.000 2.571 207 D HA 0.017 4.657 4.640 -0.000 0.000 0.239 207 D C 1.537 177.866 176.300 0.048 0.000 1.267 207 D CA -0.196 53.834 54.000 0.049 0.000 0.823 207 D CB -0.472 40.341 40.800 0.021 0.000 1.056 207 D HN 0.028 nan 8.370 nan 0.000 0.494 208 M N 0.413 120.035 119.600 0.036 0.000 2.080 208 M HA -0.214 4.266 4.480 -0.000 0.000 0.260 208 M C 1.197 177.528 176.300 0.051 0.000 1.068 208 M CA 1.835 57.147 55.300 0.020 0.000 1.109 208 M CB 0.215 32.816 32.600 0.001 0.000 1.342 208 M HN -0.120 nan 8.290 nan 0.000 0.405 209 E N 0.439 120.695 120.200 0.094 0.000 2.047 209 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 209 E C 1.949 178.684 176.600 0.225 0.000 0.987 209 E CA 1.657 58.141 56.400 0.140 0.000 0.799 209 E CB -0.438 29.346 29.700 0.141 0.000 0.752 209 E HN 0.614 nan 8.360 nan 0.000 0.449 210 A N 1.031 124.011 122.820 0.266 0.000 1.902 210 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 210 A C 2.374 180.035 177.584 0.129 0.000 1.181 210 A CA 1.988 54.134 52.037 0.182 0.000 0.623 210 A CB -0.935 18.039 19.000 -0.044 0.000 0.818 210 A HN 0.289 nan 8.150 nan 0.000 0.443 211 A N -0.133 122.716 122.820 0.048 0.000 1.877 211 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 211 A C 2.144 179.729 177.584 0.001 0.000 1.186 211 A CA 1.570 53.599 52.037 -0.014 0.000 0.620 211 A CB -0.602 18.377 19.000 -0.034 0.000 0.822 211 A HN 0.500 nan 8.150 nan 0.000 0.443 212 I N -0.326 120.264 120.570 0.033 0.000 2.202 212 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 212 I C 2.965 179.129 176.117 0.078 0.000 1.091 212 I CA 1.024 62.343 61.300 0.032 0.000 1.368 212 I CB -0.333 37.684 38.000 0.027 0.000 1.058 212 I HN 0.357 nan 8.210 nan 0.000 0.410 213 A N 0.655 123.567 122.820 0.153 0.000 1.978 213 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 213 A C 2.449 180.216 177.584 0.304 0.000 1.170 213 A CA 1.871 54.053 52.037 0.242 0.000 0.636 213 A CB -0.695 18.496 19.000 0.318 0.000 0.810 213 A HN 0.452 nan 8.150 nan 0.000 0.448 214 A N -2.215 120.711 122.820 0.177 0.000 2.067 214 A HA 0.393 4.713 4.320 -0.000 0.000 0.217 214 A C 1.736 179.291 177.584 -0.048 0.000 1.156 214 A CA 1.548 53.530 52.037 -0.092 0.000 0.683 214 A CB -0.499 18.279 19.000 -0.369 0.000 0.808 214 A HN 1.804 nan 8.150 nan 0.000 0.455 215 G N -1.373 107.422 108.800 -0.007 0.000 2.173 215 G HA2 -0.068 3.891 3.960 -0.000 0.000 0.142 215 G HA3 -0.068 3.891 3.960 -0.000 0.000 0.142 215 G C 0.290 175.149 174.900 -0.067 0.000 1.019 215 G CA 0.372 45.473 45.100 0.001 0.000 0.699 215 G HN 0.930 nan 8.290 nan 0.000 0.495 216 S N 0.294 115.933 115.700 -0.102 0.000 2.563 216 S HA 0.438 4.908 4.470 -0.000 0.000 0.284 216 S C 1.772 176.291 174.600 -0.136 0.000 1.331 216 S CA 1.587 59.691 58.200 -0.161 0.000 1.047 216 S CB 0.888 64.013 63.200 -0.125 0.000 0.859 216 S HN 1.270 nan 8.310 nan 0.000 0.514 217 T N 2.321 116.762 114.554 -0.188 0.000 3.044 217 T HA 0.373 4.723 4.350 -0.000 0.000 0.260 217 T C 0.205 174.823 174.700 -0.135 0.000 1.019 217 T CA -0.315 61.709 62.100 -0.126 0.000 0.921 217 T CB -0.191 68.615 68.868 -0.103 0.000 1.053 217 T HN 0.608 nan 8.240 nan 0.000 0.533 218 M N 2.341 121.846 119.600 -0.158 0.000 2.274 218 M HA 0.499 4.979 4.480 -0.000 0.000 0.272 218 M C -1.944 174.273 176.300 -0.139 0.000 1.053 218 M CA -0.892 54.309 55.300 -0.164 0.000 0.978 218 M CB 2.239 34.718 32.600 -0.201 0.000 1.836 218 M HN 0.081 nan 8.290 nan 0.000 0.484 219 V N 2.290 122.125 119.914 -0.132 0.000 2.667 219 V HA 0.736 4.856 4.120 -0.000 0.000 0.308 219 V C -0.757 175.263 176.094 -0.122 0.000 1.048 219 V CA -0.709 61.526 62.300 -0.109 0.000 0.928 219 V CB 1.858 33.627 31.823 -0.089 0.000 1.004 219 V HN 0.955 nan 8.190 nan 0.000 0.444 220 R N 4.606 125.047 120.500 -0.098 0.000 2.288 220 R HA 0.696 5.036 4.340 -0.000 0.000 0.326 220 R C -1.298 174.960 176.300 -0.070 0.000 0.959 220 R CA -0.576 55.464 56.100 -0.101 0.000 0.834 220 R CB 1.501 31.745 30.300 -0.093 0.000 1.157 220 R HN 0.640 nan 8.270 nan 0.000 0.470 221 I N 2.032 122.562 120.570 -0.066 0.000 2.436 221 I HA 0.336 4.506 4.170 -0.000 0.000 0.289 221 I C 0.715 176.843 176.117 0.019 0.000 1.010 221 I CA -0.347 60.929 61.300 -0.040 0.000 1.098 221 I CB 1.546 39.499 38.000 -0.078 0.000 1.266 221 I HN 0.806 nan 8.210 nan 0.000 0.434 222 G N 3.541 112.380 108.800 0.065 0.000 2.531 222 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.210 222 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.210 222 G C 0.992 176.005 174.900 0.189 0.000 1.547 222 G CA 0.461 45.675 45.100 0.191 0.000 0.740 222 G HN 0.456 nan 8.290 nan 0.000 0.611 223 T N 2.261 116.887 114.554 0.120 0.000 2.699 223 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 223 T C 2.617 177.349 174.700 0.055 0.000 1.036 223 T CA 1.824 63.985 62.100 0.102 0.000 1.147 223 T CB -0.389 68.519 68.868 0.067 0.000 0.862 223 T HN 0.375 nan 8.240 nan 0.000 0.446 224 A N 0.165 122.991 122.820 0.010 0.000 2.125 224 A HA 0.074 4.393 4.320 -0.000 0.000 0.219 224 A C 2.136 179.671 177.584 -0.082 0.000 1.156 224 A CA 0.962 52.983 52.037 -0.027 0.000 0.671 224 A CB -0.547 18.429 19.000 -0.040 0.000 0.794 224 A HN 0.566 nan 8.150 nan 0.000 0.459 225 I N -3.109 117.370 120.570 -0.151 0.000 2.729 225 I HA 0.037 4.207 4.170 -0.000 0.000 0.256 225 I C 1.702 177.600 176.117 -0.365 0.000 1.115 225 I CA 0.787 61.868 61.300 -0.366 0.000 1.446 225 I CB -0.004 37.584 38.000 -0.687 0.000 1.176 225 I HN 0.293 nan 8.210 nan 0.000 0.446 226 F N 0.739 120.711 119.950 0.036 0.000 2.714 226 F HA 0.398 4.925 4.527 -0.000 0.000 0.294 226 F C 1.252 177.076 175.800 0.041 0.000 1.120 226 F CA 0.415 58.444 58.000 0.047 0.000 1.398 226 F CB 0.341 39.376 39.000 0.058 0.000 1.120 226 F HN 0.120 nan 8.300 nan 0.000 0.589 227 G N 0.545 109.453 108.800 0.180 0.000 2.603 227 G HA2 0.196 4.156 3.960 -0.000 0.000 0.686 227 G HA3 0.196 4.156 3.960 -0.000 0.000 0.686 227 G C -0.626 174.343 174.900 0.114 0.000 1.286 227 G CA -0.938 44.233 45.100 0.119 0.000 0.871 227 G HN 0.446 nan 8.290 nan 0.000 0.568 228 A N 0.000 122.867 122.820 0.078 0.000 2.254 228 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 228 A CA 0.000 52.075 52.037 0.064 0.000 0.836 228 A CB 0.000 19.028 19.000 0.046 0.000 0.831 228 A HN 0.000 nan 8.150 nan 0.000 0.486