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 2o23_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAAACRSVKG LVAVITGGAS GLGLATAERL VGQGASAVLL DLPNSGGEAQ DATA SEQUENCE AKKLGNNCVF APADVTSEKD VQTALALAKG KFGRVDVAVN CAGIAVASKT DATA SEQUENCE YNLKKGQTHT LEDFQRVLDV NLMGTFNVIR LVAGEMGQNE PDQGGQRGVI DATA SEQUENCE INTASVAAFE GQVGQAAYSA SKGGIVGMTL PIARDLAPIG IRVMTIAPGL DATA SEQUENCE FGTPLLXXXX XXXXNFLASQ VPFPSRLGDP AEYAHLVQAI IENPFLNGEV DATA SEQUENCE IRLDGAIRMQ PGS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 A N 3.424 126.223 122.820 -0.035 0.000 2.520 2 A HA 0.621 4.941 4.320 -0.000 0.000 0.245 2 A C 0.511 178.087 177.584 -0.013 0.000 1.072 2 A CA 0.345 52.367 52.037 -0.025 0.000 0.761 2 A CB -0.122 18.858 19.000 -0.032 0.000 1.004 2 A HN 1.373 nan 8.150 nan 0.000 0.499 3 A N 1.865 124.682 122.820 -0.006 0.000 2.511 3 A HA 0.559 4.879 4.320 -0.000 0.000 0.242 3 A C 0.638 178.224 177.584 0.003 0.000 1.069 3 A CA 0.705 52.740 52.037 -0.002 0.000 0.763 3 A CB -0.270 18.730 19.000 -0.001 0.000 1.001 3 A HN 2.589 nan 8.150 nan 0.000 0.498 4 A N 0.985 123.807 122.820 0.003 0.000 2.566 4 A HA 0.515 4.835 4.320 -0.000 0.000 0.290 4 A C -0.566 177.019 177.584 0.002 0.000 1.071 4 A CA 0.018 52.060 52.037 0.008 0.000 0.658 4 A CB 0.189 19.199 19.000 0.016 0.000 1.285 4 A HN 1.907 nan 8.150 nan 0.000 0.427 5 C N 0.731 120.032 119.300 0.002 0.000 2.482 5 C HA 0.669 5.128 4.460 -0.000 0.000 0.378 5 C C 0.922 175.908 174.990 -0.005 0.000 1.284 5 C CA -0.102 58.913 59.018 -0.004 0.000 1.826 5 C CB -1.048 26.688 27.740 -0.007 0.000 2.473 5 C HN 0.673 nan 8.230 nan 0.000 0.562 6 R N 3.474 123.968 120.500 -0.009 0.000 2.659 6 R HA 0.252 4.592 4.340 -0.000 0.000 0.418 6 R C -0.263 176.026 176.300 -0.018 0.000 1.076 6 R CA -0.019 56.074 56.100 -0.012 0.000 1.093 6 R CB 0.738 31.032 30.300 -0.009 0.000 1.400 6 R HN 0.634 nan 8.270 nan 0.000 0.583 7 S N -0.219 115.468 115.700 -0.021 0.000 2.540 7 S HA 0.172 4.642 4.470 -0.000 0.000 0.275 7 S C 0.763 175.345 174.600 -0.031 0.000 1.123 7 S CA -0.752 57.433 58.200 -0.025 0.000 0.907 7 S CB 1.909 65.097 63.200 -0.020 0.000 1.081 7 S HN 0.062 nan 8.310 nan 0.000 0.476 8 V N 1.947 121.839 119.914 -0.037 0.000 3.306 8 V HA 0.376 4.495 4.120 -0.000 0.000 0.264 8 V C 0.867 176.935 176.094 -0.043 0.000 1.149 8 V CA 0.596 62.870 62.300 -0.043 0.000 1.143 8 V CB -0.981 30.813 31.823 -0.049 0.000 0.767 8 V HN 0.744 nan 8.190 nan 0.000 0.476 9 K N 1.194 121.573 120.400 -0.035 0.000 2.447 9 K HA 0.403 4.723 4.320 -0.000 0.000 0.281 9 K C 1.293 177.870 176.600 -0.038 0.000 1.031 9 K CA 1.003 57.269 56.287 -0.035 0.000 1.019 9 K CB 0.148 32.633 32.500 -0.024 0.000 0.918 9 K HN 0.668 nan 8.250 nan 0.000 0.476 10 G N 3.198 111.969 108.800 -0.049 0.000 2.225 10 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.254 10 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.254 10 G C 0.118 174.979 174.900 -0.064 0.000 0.988 10 G CA 0.128 45.198 45.100 -0.049 0.000 0.625 10 G HN 0.503 nan 8.290 nan 0.000 0.527 11 L N 0.545 121.726 121.223 -0.070 0.000 2.453 11 L HA 0.593 4.933 4.340 -0.000 0.000 0.261 11 L C 0.597 177.395 176.870 -0.120 0.000 1.179 11 L CA -0.802 53.994 54.840 -0.073 0.000 0.813 11 L CB 1.326 43.350 42.059 -0.059 0.000 1.110 11 L HN -0.045 nan 8.230 nan 0.000 0.466 12 V N 1.324 121.173 119.914 -0.108 0.000 2.448 12 V HA 0.608 4.727 4.120 -0.000 0.000 0.295 12 V C 0.055 176.100 176.094 -0.082 0.000 1.025 12 V CA -0.536 61.674 62.300 -0.151 0.000 0.859 12 V CB 1.475 33.237 31.823 -0.102 0.000 0.988 12 V HN 0.844 nan 8.190 nan 0.000 0.431 13 A N 4.763 127.531 122.820 -0.086 0.000 2.331 13 A HA 0.824 5.144 4.320 -0.000 0.000 0.320 13 A C -0.711 176.871 177.584 -0.003 0.000 1.138 13 A CA -0.542 51.473 52.037 -0.037 0.000 0.790 13 A CB 1.482 20.460 19.000 -0.036 0.000 1.206 13 A HN 0.636 nan 8.150 nan 0.000 0.470 14 V N 3.940 123.862 119.914 0.013 0.000 2.383 14 V HA 0.334 4.454 4.120 -0.000 0.000 0.275 14 V C -0.269 175.842 176.094 0.027 0.000 1.036 14 V CA 0.059 62.377 62.300 0.030 0.000 0.889 14 V CB 0.796 32.633 31.823 0.024 0.000 0.985 14 V HN 0.691 nan 8.190 nan 0.000 0.459 15 I N 4.892 125.487 120.570 0.042 0.000 2.420 15 I HA 0.289 4.458 4.170 -0.000 0.000 0.282 15 I C 0.637 176.784 176.117 0.049 0.000 1.019 15 I CA -0.315 61.012 61.300 0.045 0.000 1.130 15 I CB 1.931 39.963 38.000 0.053 0.000 1.262 15 I HN 0.693 nan 8.210 nan 0.000 0.454 16 T N 1.792 116.368 114.554 0.037 0.000 2.913 16 T HA 0.430 4.780 4.350 -0.000 0.000 0.297 16 T C 1.200 175.920 174.700 0.033 0.000 1.029 16 T CA 0.329 62.450 62.100 0.035 0.000 1.104 16 T CB 1.466 70.346 68.868 0.020 0.000 0.964 16 T HN 1.037 nan 8.240 nan 0.000 0.532 17 G N 1.555 110.379 108.800 0.040 0.000 2.168 17 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.257 17 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.257 17 G C 0.980 175.897 174.900 0.029 0.000 0.997 17 G CA 0.294 45.410 45.100 0.027 0.000 0.708 17 G HN 1.478 nan 8.290 nan 0.000 0.520 18 G N -0.228 108.607 108.800 0.059 0.000 2.679 18 G HA2 0.322 4.281 3.960 -0.000 0.000 0.212 18 G HA3 0.322 4.281 3.960 -0.000 0.000 0.212 18 G C 1.645 176.571 174.900 0.043 0.000 1.137 18 G CA 1.654 46.788 45.100 0.058 0.000 0.787 18 G HN 1.494 nan 8.290 nan 0.000 0.534 19 A N -0.701 122.140 122.820 0.034 0.000 2.167 19 A HA 0.490 4.810 4.320 -0.000 0.000 0.214 19 A C 1.242 178.811 177.584 -0.025 0.000 1.151 19 A CA 1.095 53.120 52.037 -0.020 0.000 0.735 19 A CB 0.036 19.002 19.000 -0.057 0.000 0.802 19 A HN 0.390 nan 8.150 nan 0.000 0.467 20 S N -3.784 111.908 115.700 -0.014 0.000 2.596 20 S HA 0.557 5.027 4.470 -0.000 0.000 0.270 20 S C 0.506 175.090 174.600 -0.027 0.000 1.155 20 S CA 0.450 58.638 58.200 -0.020 0.000 0.827 20 S CB 0.808 63.996 63.200 -0.021 0.000 1.130 20 S HN 1.947 nan 8.310 nan 0.000 0.467 21 G N 2.474 111.259 108.800 -0.025 0.000 2.611 21 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.301 21 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.301 21 G C 0.831 175.689 174.900 -0.071 0.000 1.233 21 G CA 0.542 45.617 45.100 -0.042 0.000 0.993 21 G HN 1.002 nan 8.290 nan 0.000 0.553 22 L N 1.362 122.480 121.223 -0.175 0.000 2.093 22 L HA 0.065 4.405 4.340 -0.000 0.000 0.208 22 L C 3.301 180.082 176.870 -0.148 0.000 1.085 22 L CA 1.861 56.512 54.840 -0.315 0.000 0.755 22 L CB -1.075 40.481 42.059 -0.838 0.000 0.904 22 L HN 0.728 nan 8.230 nan 0.000 0.435 23 G N 0.302 109.039 108.800 -0.104 0.000 2.402 23 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.216 23 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.216 23 G C 1.580 176.496 174.900 0.025 0.000 1.162 23 G CA 0.568 45.664 45.100 -0.006 0.000 0.777 23 G HN 0.196 nan 8.290 nan 0.000 0.539 24 L N 1.453 122.681 121.223 0.009 0.000 2.046 24 L HA 0.165 4.504 4.340 -0.000 0.000 0.208 24 L C 3.042 179.932 176.870 0.034 0.000 1.077 24 L CA 2.100 56.952 54.840 0.020 0.000 0.747 24 L CB -0.776 41.286 42.059 0.005 0.000 0.896 24 L HN 0.232 nan 8.230 nan 0.000 0.432 25 A N -1.643 121.202 122.820 0.041 0.000 1.933 25 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 25 A C 2.253 179.890 177.584 0.088 0.000 1.175 25 A CA 2.295 54.373 52.037 0.069 0.000 0.628 25 A CB -1.183 17.870 19.000 0.090 0.000 0.814 25 A HN 0.520 nan 8.150 nan 0.000 0.444 26 T N 0.271 114.891 114.554 0.110 0.000 2.708 26 T HA -0.012 4.337 4.350 -0.000 0.000 0.266 26 T C 2.263 176.998 174.700 0.057 0.000 1.037 26 T CA 1.606 63.770 62.100 0.107 0.000 1.146 26 T CB -0.498 68.464 68.868 0.156 0.000 0.865 26 T HN 0.609 nan 8.240 nan 0.000 0.435 27 A N 1.697 124.547 122.820 0.050 0.000 1.883 27 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 27 A C 2.194 179.794 177.584 0.026 0.000 1.186 27 A CA 1.887 53.944 52.037 0.034 0.000 0.624 27 A CB -0.663 18.362 19.000 0.041 0.000 0.822 27 A HN 0.594 nan 8.150 nan 0.000 0.444 28 E N -0.956 119.264 120.200 0.033 0.000 2.058 28 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 28 E C 2.343 178.958 176.600 0.026 0.000 0.997 28 E CA 1.376 57.793 56.400 0.029 0.000 0.801 28 E CB -0.184 29.535 29.700 0.032 0.000 0.746 28 E HN 0.613 nan 8.360 nan 0.000 0.450 29 R N 0.764 121.284 120.500 0.034 0.000 2.066 29 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 29 R C 2.362 178.668 176.300 0.010 0.000 1.131 29 R CA 0.973 57.091 56.100 0.030 0.000 0.955 29 R CB -0.134 30.192 30.300 0.044 0.000 0.851 29 R HN 0.149 nan 8.270 nan 0.000 0.432 30 L N 0.181 121.404 121.223 0.001 0.000 2.056 30 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 30 L C 2.449 179.302 176.870 -0.028 0.000 1.078 30 L CA 0.855 55.683 54.840 -0.020 0.000 0.749 30 L CB -0.366 41.676 42.059 -0.028 0.000 0.901 30 L HN 0.084 nan 8.230 nan 0.000 0.433 31 V N 0.375 120.276 119.914 -0.021 0.000 2.343 31 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 31 V C 2.608 178.694 176.094 -0.014 0.000 1.051 31 V CA 2.026 64.311 62.300 -0.025 0.000 1.036 31 V CB -1.216 30.601 31.823 -0.009 0.000 0.654 31 V HN 0.583 nan 8.190 nan 0.000 0.451 32 G N -1.184 107.615 108.800 -0.002 0.000 2.448 32 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.219 32 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.219 32 G C 1.347 176.246 174.900 -0.001 0.000 1.127 32 G CA 0.311 45.412 45.100 0.003 0.000 0.766 32 G HN 0.494 nan 8.290 nan 0.000 0.552 33 Q N -0.178 119.617 119.800 -0.008 0.000 2.320 33 Q HA 0.198 4.537 4.340 -0.000 0.000 0.201 33 Q C 1.560 177.546 176.000 -0.022 0.000 0.910 33 Q CA 0.563 56.359 55.803 -0.012 0.000 0.946 33 Q CB 0.661 29.390 28.738 -0.015 0.000 1.062 33 Q HN 0.544 nan 8.270 nan 0.000 0.503 34 G N 0.382 109.166 108.800 -0.027 0.000 2.141 34 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.231 34 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.231 34 G C 0.287 175.152 174.900 -0.059 0.000 0.984 34 G CA 0.108 45.187 45.100 -0.035 0.000 0.660 34 G HN 0.553 nan 8.290 nan 0.000 0.525 35 A N -0.354 122.422 122.820 -0.073 0.000 2.242 35 A HA 0.903 5.223 4.320 -0.000 0.000 0.304 35 A C 0.590 178.069 177.584 -0.175 0.000 1.100 35 A CA 0.529 52.498 52.037 -0.114 0.000 0.860 35 A CB 1.014 19.957 19.000 -0.096 0.000 1.168 35 A HN 1.001 nan 8.150 nan 0.000 0.503 36 S N -0.799 114.722 115.700 -0.299 0.000 2.537 36 S HA 0.730 5.200 4.470 -0.000 0.000 0.301 36 S C -0.291 174.070 174.600 -0.397 0.000 1.092 36 S CA -0.055 57.827 58.200 -0.530 0.000 1.048 36 S CB 1.625 64.101 63.200 -1.206 0.000 1.053 36 S HN 1.345 nan 8.310 nan 0.000 0.501 37 A N 1.882 124.549 122.820 -0.255 0.000 2.393 37 A HA 0.751 5.071 4.320 -0.000 0.000 0.306 37 A C -1.121 176.529 177.584 0.110 0.000 1.050 37 A CA -0.643 51.362 52.037 -0.053 0.000 0.724 37 A CB 1.101 20.098 19.000 -0.004 0.000 1.248 37 A HN 0.599 nan 8.150 nan 0.000 0.424 38 V N 3.515 123.510 119.914 0.134 0.000 2.357 38 V HA 0.300 4.420 4.120 -0.000 0.000 0.284 38 V C -0.265 175.907 176.094 0.130 0.000 1.018 38 V CA -0.265 62.143 62.300 0.181 0.000 0.841 38 V CB 1.143 33.068 31.823 0.169 0.000 0.991 38 V HN 0.728 nan 8.190 nan 0.000 0.437 39 L N 6.204 127.529 121.223 0.170 0.000 2.295 39 L HA 0.458 4.797 4.340 -0.000 0.000 0.288 39 L C -0.197 176.800 176.870 0.211 0.000 1.079 39 L CA -0.050 54.906 54.840 0.193 0.000 0.830 39 L CB 0.676 42.880 42.059 0.240 0.000 1.200 39 L HN 0.507 nan 8.230 nan 0.000 0.438 40 L N 4.603 125.900 121.223 0.122 0.000 2.255 40 L HA 0.511 4.850 4.340 -0.000 0.000 0.289 40 L C -0.781 176.159 176.870 0.116 0.000 1.046 40 L CA 0.199 55.076 54.840 0.061 0.000 0.816 40 L CB 0.754 42.823 42.059 0.017 0.000 1.197 40 L HN 0.639 nan 8.230 nan 0.000 0.427 41 D N 3.450 123.964 120.400 0.190 0.000 2.665 41 D HA 0.317 4.957 4.640 -0.000 0.000 0.287 41 D C -0.829 175.621 176.300 0.249 0.000 1.266 41 D CA -0.486 53.652 54.000 0.229 0.000 0.830 41 D CB 1.957 42.911 40.800 0.258 0.000 1.356 41 D HN 0.350 nan 8.370 nan 0.000 0.437 42 L N 1.759 123.091 121.223 0.183 0.000 2.467 42 L HA 0.155 4.495 4.340 -0.000 0.000 0.270 42 L C -1.193 175.821 176.870 0.240 0.000 1.205 42 L CA -1.102 53.825 54.840 0.146 0.000 0.828 42 L CB 0.363 42.474 42.059 0.088 0.000 1.101 42 L HN 0.331 nan 8.230 nan 0.000 0.479 43 P HA -0.135 nan 4.420 nan 0.000 0.219 43 P C 0.466 177.865 177.300 0.164 0.000 1.146 43 P CA 1.096 64.321 63.100 0.208 0.000 0.808 43 P CB -0.060 31.699 31.700 0.100 0.000 0.779 44 N N -1.192 117.569 118.700 0.100 0.000 2.314 44 N HA -0.010 4.729 4.740 -0.000 0.000 0.200 44 N C 0.219 175.744 175.510 0.025 0.000 1.135 44 N CA -0.076 53.006 53.050 0.053 0.000 0.835 44 N CB -0.666 37.843 38.487 0.036 0.000 0.989 44 N HN 0.081 nan 8.380 nan 0.000 0.478 45 S N -1.521 114.197 115.700 0.030 0.000 2.661 45 S HA 0.526 4.996 4.470 -0.000 0.000 0.265 45 S C 1.138 175.655 174.600 -0.138 0.000 1.225 45 S CA -0.251 57.928 58.200 -0.035 0.000 0.986 45 S CB 0.827 64.020 63.200 -0.012 0.000 1.008 45 S HN 0.173 nan 8.310 nan 0.000 0.565 46 G N -0.800 107.900 108.800 -0.166 0.000 3.327 46 G HA2 0.388 4.348 3.960 -0.000 0.000 0.240 46 G HA3 0.388 4.348 3.960 -0.000 0.000 0.240 46 G C 0.966 175.642 174.900 -0.372 0.000 1.222 46 G CA -0.018 44.953 45.100 -0.216 0.000 0.871 46 G HN 0.944 nan 8.290 nan 0.000 0.525 47 G N 0.949 109.341 108.800 -0.680 0.000 2.442 47 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 47 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 47 G C 1.478 175.825 174.900 -0.921 0.000 1.141 47 G CA 1.211 45.730 45.100 -0.967 0.000 0.763 47 G HN 0.499 nan 8.290 nan 0.000 0.554 48 E N 1.069 120.663 120.200 -1.009 0.000 2.051 48 E HA 0.037 4.386 4.350 -0.000 0.000 0.192 48 E C 2.684 179.190 176.600 -0.158 0.000 0.991 48 E CA 1.508 57.711 56.400 -0.328 0.000 0.799 48 E CB -0.626 29.013 29.700 -0.102 0.000 0.748 48 E HN 0.275 nan 8.360 nan 0.000 0.449 49 A N 0.536 123.253 122.820 -0.172 0.000 1.902 49 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 49 A C 2.124 179.661 177.584 -0.077 0.000 1.181 49 A CA 1.651 53.630 52.037 -0.096 0.000 0.623 49 A CB -0.552 18.396 19.000 -0.088 0.000 0.818 49 A HN 0.269 nan 8.150 nan 0.000 0.443 50 Q N -0.468 119.267 119.800 -0.109 0.000 2.079 50 Q HA -0.086 4.254 4.340 -0.000 0.000 0.200 50 Q C 2.399 178.386 176.000 -0.020 0.000 0.974 50 Q CA 1.581 57.347 55.803 -0.061 0.000 0.840 50 Q CB -0.745 27.952 28.738 -0.069 0.000 0.898 50 Q HN 0.661 nan 8.270 nan 0.000 0.430 51 A N 1.467 124.279 122.820 -0.012 0.000 1.930 51 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 51 A C 2.108 179.720 177.584 0.047 0.000 1.175 51 A CA 1.271 53.340 52.037 0.053 0.000 0.627 51 A CB -0.270 18.803 19.000 0.121 0.000 0.815 51 A HN 0.211 nan 8.150 nan 0.000 0.443 52 K N -0.079 120.335 120.400 0.023 0.000 2.057 52 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 52 K C 2.014 178.626 176.600 0.020 0.000 1.049 52 K CA 1.563 57.864 56.287 0.023 0.000 0.931 52 K CB -0.186 32.320 32.500 0.010 0.000 0.714 52 K HN 0.412 nan 8.250 nan 0.000 0.440 53 K N 0.749 121.154 120.400 0.009 0.000 2.097 53 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 53 K C 1.960 178.571 176.600 0.018 0.000 1.049 53 K CA 0.967 57.259 56.287 0.009 0.000 0.933 53 K CB -0.055 32.445 32.500 0.001 0.000 0.717 53 K HN 0.118 nan 8.250 nan 0.000 0.442 54 L N -0.051 121.187 121.223 0.025 0.000 2.552 54 L HA 0.006 4.346 4.340 -0.000 0.000 0.227 54 L C 1.007 177.901 176.870 0.040 0.000 1.146 54 L CA 0.209 55.068 54.840 0.032 0.000 0.858 54 L CB -0.277 41.804 42.059 0.037 0.000 0.969 54 L HN 0.398 nan 8.230 nan 0.000 0.451 55 G N -0.110 108.718 108.800 0.046 0.000 2.627 55 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.214 55 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.214 55 G C 0.152 175.098 174.900 0.077 0.000 1.331 55 G CA -0.085 45.046 45.100 0.051 0.000 0.891 55 G HN 0.105 nan 8.290 nan 0.000 0.539 56 N N 0.953 119.700 118.700 0.079 0.000 2.459 56 N HA -0.032 4.708 4.740 -0.000 0.000 0.181 56 N C 1.429 177.054 175.510 0.191 0.000 1.046 56 N CA 0.986 54.100 53.050 0.107 0.000 0.904 56 N CB -0.166 38.370 38.487 0.082 0.000 0.964 56 N HN 0.439 nan 8.380 nan 0.000 0.444 57 N N -0.265 118.531 118.700 0.161 0.000 2.276 57 N HA 0.036 4.776 4.740 -0.000 0.000 0.212 57 N C -0.606 175.000 175.510 0.160 0.000 1.127 57 N CA 0.044 53.188 53.050 0.155 0.000 0.834 57 N CB 0.208 38.694 38.487 -0.001 0.000 1.014 57 N HN 0.078 nan 8.380 nan 0.000 0.491 58 C N 0.188 119.641 119.300 0.254 0.000 2.481 58 C HA 0.636 5.095 4.460 -0.000 0.000 0.324 58 C C -0.532 174.610 174.990 0.253 0.000 1.170 58 C CA -0.621 58.536 59.018 0.232 0.000 1.361 58 C CB 0.629 28.442 27.740 0.121 0.000 1.977 58 C HN 0.040 nan 8.230 nan 0.000 0.459 59 V N 6.034 126.116 119.914 0.281 0.000 2.914 59 V HA 0.708 4.827 4.120 -0.000 0.000 0.314 59 V C -1.123 175.108 176.094 0.230 0.000 1.084 59 V CA -0.551 61.862 62.300 0.189 0.000 0.963 59 V CB 2.083 33.948 31.823 0.070 0.000 1.025 59 V HN 0.788 nan 8.190 nan 0.000 0.432 60 F N 5.359 125.331 119.950 0.038 0.000 2.408 60 F HA 0.796 5.323 4.527 -0.001 0.000 0.344 60 F C 0.209 176.019 175.800 0.016 0.000 1.112 60 F CA -0.828 57.188 58.000 0.028 0.000 1.096 60 F CB 1.227 40.238 39.000 0.018 0.000 1.129 60 F HN 0.597 nan 8.300 nan 0.000 0.486 61 A N 8.664 131.212 122.820 -0.453 0.000 2.328 61 A HA 0.559 4.879 4.320 -0.000 0.000 0.318 61 A C -2.798 174.293 177.584 -0.822 0.000 1.347 61 A CA -1.697 50.025 52.037 -0.525 0.000 0.842 61 A CB -0.142 18.736 19.000 -0.203 0.000 1.148 61 A HN 0.508 nan 8.150 nan 0.000 0.499 62 P HA 0.420 nan 4.420 nan 0.000 0.271 62 P C -0.356 176.784 177.300 -0.266 0.000 1.220 62 P CA 0.343 63.039 63.100 -0.673 0.000 0.768 62 P CB 1.345 32.790 31.700 -0.425 0.000 0.848 63 A N 2.333 125.077 122.820 -0.126 0.000 2.590 63 A HA 0.377 4.697 4.320 -0.000 0.000 0.296 63 A C -1.533 176.043 177.584 -0.013 0.000 1.050 63 A CA -0.632 51.366 52.037 -0.065 0.000 0.697 63 A CB 0.931 19.887 19.000 -0.073 0.000 1.277 63 A HN 0.447 nan 8.150 nan 0.000 0.411 64 D N 1.889 122.285 120.400 -0.006 0.000 2.317 64 D HA 0.337 4.977 4.640 -0.000 0.000 0.234 64 D C 1.539 177.841 176.300 0.002 0.000 1.112 64 D CA 0.317 54.322 54.000 0.007 0.000 0.840 64 D CB 1.712 42.518 40.800 0.009 0.000 1.078 64 D HN 0.878 nan 8.370 nan 0.000 0.486 65 V N 2.185 122.102 119.914 0.006 0.000 2.867 65 V HA -0.167 3.953 4.120 -0.000 0.000 0.260 65 V C 1.806 177.904 176.094 0.007 0.000 1.099 65 V CA 2.080 64.382 62.300 0.003 0.000 1.122 65 V CB -1.579 30.248 31.823 0.006 0.000 0.708 65 V HN 0.688 nan 8.190 nan 0.000 0.490 66 T N -2.440 112.120 114.554 0.011 0.000 3.118 66 T HA 0.076 4.425 4.350 -0.000 0.000 0.260 66 T C 0.993 175.702 174.700 0.014 0.000 1.139 66 T CA 0.805 62.915 62.100 0.016 0.000 1.085 66 T CB -0.267 68.611 68.868 0.016 0.000 0.934 66 T HN 0.612 nan 8.240 nan 0.000 0.518 67 S N 0.561 116.265 115.700 0.006 0.000 2.433 67 S HA 0.297 4.767 4.470 -0.000 0.000 0.310 67 S C 0.956 175.554 174.600 -0.003 0.000 1.097 67 S CA -0.720 57.482 58.200 0.002 0.000 1.103 67 S CB 1.524 64.723 63.200 -0.002 0.000 0.992 67 S HN 0.499 nan 8.310 nan 0.000 0.469 68 E N 3.778 123.978 120.200 -0.000 0.000 2.038 68 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 68 E C 1.970 178.562 176.600 -0.014 0.000 1.000 68 E CA 1.563 57.959 56.400 -0.007 0.000 0.803 68 E CB -0.150 29.550 29.700 0.000 0.000 0.750 68 E HN 0.567 nan 8.360 nan 0.000 0.448 69 K N 0.337 120.730 120.400 -0.012 0.000 2.063 69 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 69 K C 1.608 178.193 176.600 -0.025 0.000 1.048 69 K CA 2.023 58.300 56.287 -0.017 0.000 0.928 69 K CB -0.768 31.724 32.500 -0.013 0.000 0.713 69 K HN 0.363 nan 8.250 nan 0.000 0.442 70 D N -0.095 120.290 120.400 -0.024 0.000 2.117 70 D HA -0.066 4.574 4.640 -0.000 0.000 0.197 70 D C 1.955 178.229 176.300 -0.042 0.000 0.987 70 D CA 1.573 55.552 54.000 -0.035 0.000 0.829 70 D CB -0.381 40.401 40.800 -0.030 0.000 0.961 70 D HN 0.243 nan 8.370 nan 0.000 0.460 71 V N 0.784 120.677 119.914 -0.035 0.000 2.427 71 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 71 V C 2.410 178.479 176.094 -0.040 0.000 1.051 71 V CA 1.500 63.777 62.300 -0.038 0.000 1.048 71 V CB -0.525 31.277 31.823 -0.036 0.000 0.666 71 V HN 0.202 nan 8.190 nan 0.000 0.456 72 Q N -0.308 119.470 119.800 -0.036 0.000 2.096 72 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 72 Q C 2.366 178.343 176.000 -0.038 0.000 0.982 72 Q CA 2.169 57.951 55.803 -0.035 0.000 0.850 72 Q CB -0.411 28.310 28.738 -0.029 0.000 0.901 72 Q HN 0.624 nan 8.270 nan 0.000 0.422 73 T N 0.711 115.240 114.554 -0.043 0.000 2.746 73 T HA -0.150 4.199 4.350 -0.000 0.000 0.267 73 T C 1.888 176.550 174.700 -0.063 0.000 1.039 73 T CA 1.224 63.293 62.100 -0.052 0.000 1.142 73 T CB -0.278 68.556 68.868 -0.056 0.000 0.866 73 T HN 0.406 nan 8.240 nan 0.000 0.444 74 A N 1.130 123.908 122.820 -0.069 0.000 1.898 74 A HA 0.057 4.376 4.320 -0.000 0.000 0.216 74 A C 2.280 179.834 177.584 -0.050 0.000 1.181 74 A CA 1.099 53.089 52.037 -0.078 0.000 0.620 74 A CB -0.757 18.194 19.000 -0.081 0.000 0.819 74 A HN 0.475 nan 8.150 nan 0.000 0.442 75 L N -0.942 120.258 121.223 -0.038 0.000 2.141 75 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 75 L C 3.030 179.887 176.870 -0.023 0.000 1.094 75 L CA 0.871 55.697 54.840 -0.024 0.000 0.763 75 L CB -0.500 41.544 42.059 -0.025 0.000 0.908 75 L HN 0.433 nan 8.230 nan 0.000 0.437 76 A N 0.124 122.924 122.820 -0.032 0.000 1.930 76 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 76 A C 2.294 179.853 177.584 -0.042 0.000 1.175 76 A CA 1.294 53.312 52.037 -0.033 0.000 0.627 76 A CB -0.586 18.393 19.000 -0.035 0.000 0.815 76 A HN 0.391 nan 8.150 nan 0.000 0.443 77 L N -0.589 120.602 121.223 -0.054 0.000 2.017 77 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 77 L C 2.798 179.626 176.870 -0.070 0.000 1.073 77 L CA 1.623 56.420 54.840 -0.072 0.000 0.745 77 L CB -0.395 41.611 42.059 -0.089 0.000 0.894 77 L HN 0.377 nan 8.230 nan 0.000 0.432 78 A N -0.027 122.777 122.820 -0.027 0.000 1.883 78 A HA -0.311 4.009 4.320 -0.000 0.000 0.217 78 A C 2.406 180.011 177.584 0.036 0.000 1.186 78 A CA 2.244 54.302 52.037 0.035 0.000 0.624 78 A CB -0.666 18.379 19.000 0.074 0.000 0.822 78 A HN 0.514 nan 8.150 nan 0.000 0.444 79 K N -0.780 119.628 120.400 0.014 0.000 2.057 79 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 79 K C 2.029 178.621 176.600 -0.013 0.000 1.049 79 K CA 1.373 57.669 56.287 0.014 0.000 0.931 79 K CB -0.537 31.964 32.500 0.002 0.000 0.714 79 K HN 0.392 nan 8.250 nan 0.000 0.440 80 G N 1.119 109.892 108.800 -0.046 0.000 2.422 80 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 80 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 80 G C 1.555 176.385 174.900 -0.116 0.000 1.146 80 G CA 1.115 46.174 45.100 -0.068 0.000 0.769 80 G HN 0.248 nan 8.290 nan 0.000 0.547 81 K N -0.335 119.944 120.400 -0.202 0.000 2.067 81 K HA 0.194 4.513 4.320 -0.000 0.000 0.203 81 K C 1.365 177.712 176.600 -0.422 0.000 1.048 81 K CA 0.792 56.822 56.287 -0.429 0.000 0.954 81 K CB -0.249 31.803 32.500 -0.746 0.000 0.737 81 K HN 0.262 nan 8.250 nan 0.000 0.444 82 F N -1.270 118.677 119.950 -0.004 0.000 2.706 82 F HA 0.373 4.899 4.527 -0.000 0.000 0.313 82 F C 1.335 177.132 175.800 -0.005 0.000 1.096 82 F CA 0.036 58.034 58.000 -0.003 0.000 1.219 82 F CB 1.121 40.120 39.000 -0.001 0.000 1.051 82 F HN 0.275 nan 8.300 nan 0.000 0.568 83 G N 0.744 109.622 108.800 0.130 0.000 2.268 83 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.240 83 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.240 83 G C 0.579 175.515 174.900 0.061 0.000 1.010 83 G CA 0.322 45.467 45.100 0.074 0.000 0.618 83 G HN 0.458 nan 8.290 nan 0.000 0.516 84 R N -1.280 119.268 120.500 0.079 0.000 2.741 84 R HA 0.567 4.907 4.340 -0.000 0.000 0.276 84 R C -2.058 174.274 176.300 0.053 0.000 1.028 84 R CA -0.236 55.893 56.100 0.048 0.000 0.865 84 R CB 1.139 31.459 30.300 0.033 0.000 1.268 84 R HN 0.412 nan 8.270 nan 0.000 0.475 85 V N 2.374 122.304 119.914 0.027 0.000 2.577 85 V HA 0.302 4.422 4.120 -0.000 0.000 0.303 85 V C -0.343 175.750 176.094 -0.001 0.000 1.042 85 V CA -0.505 61.805 62.300 0.017 0.000 0.872 85 V CB 1.847 33.680 31.823 0.017 0.000 0.998 85 V HN 0.848 nan 8.190 nan 0.000 0.423 86 D N 2.332 122.725 120.400 -0.012 0.000 2.380 86 D HA 0.161 4.800 4.640 -0.000 0.000 0.212 86 D C 0.081 176.368 176.300 -0.021 0.000 1.021 86 D CA 0.977 54.966 54.000 -0.018 0.000 0.884 86 D CB 1.815 42.599 40.800 -0.026 0.000 1.001 86 D HN 0.328 nan 8.370 nan 0.000 0.506 87 V N 0.725 120.626 119.914 -0.022 0.000 2.760 87 V HA 0.648 4.767 4.120 -0.000 0.000 0.309 87 V C -0.889 175.195 176.094 -0.016 0.000 1.077 87 V CA -1.003 61.283 62.300 -0.023 0.000 0.910 87 V CB 2.118 33.922 31.823 -0.030 0.000 1.008 87 V HN 0.100 nan 8.190 nan 0.000 0.424 88 A N 3.568 126.379 122.820 -0.015 0.000 2.371 88 A HA 0.922 5.242 4.320 -0.000 0.000 0.311 88 A C -1.183 176.400 177.584 -0.001 0.000 1.068 88 A CA -0.593 51.439 52.037 -0.008 0.000 0.744 88 A CB 1.874 20.864 19.000 -0.017 0.000 1.239 88 A HN 0.780 nan 8.150 nan 0.000 0.435 89 V N 3.307 123.229 119.914 0.014 0.000 2.407 89 V HA 0.323 4.443 4.120 -0.000 0.000 0.291 89 V C -0.530 175.588 176.094 0.040 0.000 1.018 89 V CA -0.964 61.357 62.300 0.035 0.000 0.842 89 V CB 1.660 33.517 31.823 0.058 0.000 0.996 89 V HN 0.849 nan 8.190 nan 0.000 0.426 90 N N 3.057 121.780 118.700 0.039 0.000 2.500 90 N HA 0.227 4.967 4.740 -0.000 0.000 0.236 90 N C 0.155 175.683 175.510 0.030 0.000 1.022 90 N CA -0.155 52.911 53.050 0.027 0.000 0.935 90 N CB 1.553 40.049 38.487 0.015 0.000 1.147 90 N HN 0.715 nan 8.380 nan 0.000 0.512 91 C N 0.423 119.732 119.300 0.015 0.000 3.230 91 C HA 0.305 4.765 4.460 -0.000 0.000 0.300 91 C C 1.424 176.398 174.990 -0.027 0.000 1.292 91 C CA -0.510 58.491 59.018 -0.028 0.000 1.707 91 C CB -0.796 26.907 27.740 -0.063 0.000 2.181 91 C HN 0.702 nan 8.230 nan 0.000 0.655 92 A N 1.137 123.954 122.820 -0.004 0.000 2.546 92 A HA 0.515 4.835 4.320 -0.000 0.000 0.243 92 A C 0.556 178.141 177.584 0.002 0.000 1.063 92 A CA 1.251 53.290 52.037 0.004 0.000 0.757 92 A CB -0.363 18.645 19.000 0.013 0.000 0.991 92 A HN 0.777 nan 8.150 nan 0.000 0.503 93 G N 0.684 109.491 108.800 0.011 0.000 2.489 93 G HA2 0.571 4.531 3.960 -0.000 0.000 0.291 93 G HA3 0.571 4.531 3.960 -0.000 0.000 0.291 93 G C -0.870 174.059 174.900 0.048 0.000 1.487 93 G CA -0.094 45.025 45.100 0.030 0.000 0.795 93 G HN 1.547 nan 8.290 nan 0.000 0.513 94 I N -2.124 118.492 120.570 0.076 0.000 3.145 94 I HA 0.996 5.166 4.170 -0.000 0.000 0.313 94 I C -0.148 176.044 176.117 0.126 0.000 1.122 94 I CA -1.543 59.798 61.300 0.069 0.000 0.987 94 I CB 2.229 40.254 38.000 0.041 0.000 1.236 94 I HN 1.051 nan 8.210 nan 0.000 0.453 95 A N 1.966 124.811 122.820 0.042 0.000 2.527 95 A HA 0.911 5.230 4.320 -0.000 0.000 0.293 95 A C -1.495 176.080 177.584 -0.016 0.000 1.117 95 A CA -0.747 51.279 52.037 -0.018 0.000 0.723 95 A CB 2.082 20.943 19.000 -0.233 0.000 1.313 95 A HN 0.795 nan 8.150 nan 0.000 0.411 96 V N -0.534 119.374 119.914 -0.012 0.000 3.087 96 V HA 0.795 4.915 4.120 -0.000 0.000 0.306 96 V C -0.842 175.244 176.094 -0.014 0.000 1.187 96 V CA 0.113 62.408 62.300 -0.008 0.000 0.999 96 V CB 2.186 34.021 31.823 0.019 0.000 1.049 96 V HN 1.907 nan 8.190 nan 0.000 0.431 97 A N 3.209 126.012 122.820 -0.029 0.000 2.323 97 A HA 0.877 5.196 4.320 -0.000 0.000 0.305 97 A C -0.516 177.049 177.584 -0.032 0.000 1.275 97 A CA -0.140 51.887 52.037 -0.017 0.000 0.804 97 A CB 1.309 20.291 19.000 -0.029 0.000 1.152 97 A HN 1.147 nan 8.150 nan 0.000 0.487 98 S N 2.344 118.040 115.700 -0.006 0.000 2.605 98 S HA 0.371 4.841 4.470 -0.000 0.000 0.279 98 S C -0.920 173.737 174.600 0.096 0.000 1.166 98 S CA -0.637 57.522 58.200 -0.069 0.000 0.975 98 S CB 0.634 63.608 63.200 -0.377 0.000 1.111 98 S HN 0.666 nan 8.310 nan 0.000 0.465 99 K N 2.299 122.744 120.400 0.074 0.000 2.295 99 K HA 0.211 4.531 4.320 -0.000 0.000 0.270 99 K C 1.301 178.030 176.600 0.214 0.000 1.011 99 K CA -0.093 56.267 56.287 0.121 0.000 0.953 99 K CB 0.419 32.944 32.500 0.042 0.000 0.956 99 K HN 0.644 nan 8.250 nan 0.000 0.477 100 T N 1.312 115.995 114.554 0.215 0.000 2.635 100 T HA -0.214 4.135 4.350 -0.000 0.000 0.267 100 T C -0.042 174.810 174.700 0.253 0.000 1.040 100 T CA 1.528 63.751 62.100 0.204 0.000 1.156 100 T CB -0.204 68.734 68.868 0.117 0.000 0.863 100 T HN 0.585 nan 8.240 nan 0.000 0.430 101 Y N 0.435 120.776 120.300 0.068 0.000 2.519 101 Y HA 0.457 5.007 4.550 -0.001 0.000 0.336 101 Y C -1.570 174.353 175.900 0.038 0.000 1.089 101 Y CA -1.455 56.673 58.100 0.047 0.000 1.025 101 Y CB 1.468 39.944 38.460 0.027 0.000 1.318 101 Y HN -0.124 nan 8.280 nan 0.000 0.452 102 N N 6.042 124.253 118.700 -0.816 0.000 2.531 102 N HA 0.115 4.854 4.740 -0.000 0.000 0.268 102 N C -0.345 174.691 175.510 -0.789 0.000 1.023 102 N CA -0.399 52.323 53.050 -0.546 0.000 0.896 102 N CB 1.768 40.082 38.487 -0.287 0.000 1.233 102 N HN 0.886 nan 8.380 nan 0.000 0.512 103 L N 5.271 126.208 121.223 -0.478 0.000 2.056 103 L HA 0.020 4.360 4.340 -0.000 0.000 0.207 103 L C 2.385 179.185 176.870 -0.116 0.000 1.078 103 L CA 2.396 57.119 54.840 -0.195 0.000 0.749 103 L CB -0.743 41.358 42.059 0.070 0.000 0.901 103 L HN 0.640 nan 8.230 nan 0.000 0.433 104 K N 0.041 120.378 120.400 -0.105 0.000 2.063 104 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 104 K C 2.186 178.744 176.600 -0.070 0.000 1.048 104 K CA 2.166 58.416 56.287 -0.063 0.000 0.928 104 K CB -0.872 31.596 32.500 -0.053 0.000 0.713 104 K HN 0.584 nan 8.250 nan 0.000 0.442 105 K N -1.805 118.528 120.400 -0.111 0.000 2.379 105 K HA 0.180 4.500 4.320 -0.000 0.000 0.194 105 K C 0.936 177.484 176.600 -0.088 0.000 1.031 105 K CA 0.393 56.626 56.287 -0.090 0.000 1.037 105 K CB 0.448 32.890 32.500 -0.095 0.000 0.824 105 K HN 0.546 nan 8.250 nan 0.000 0.516 106 G N 2.865 111.583 108.800 -0.137 0.000 2.295 106 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.287 106 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.287 106 G C -0.375 174.504 174.900 -0.035 0.000 1.055 106 G CA 0.360 45.431 45.100 -0.048 0.000 0.922 106 G HN 0.396 nan 8.290 nan 0.000 0.503 107 Q N -0.041 119.647 119.800 -0.187 0.000 2.333 107 Q HA 0.636 4.976 4.340 -0.000 0.000 0.267 107 Q C -0.447 175.539 176.000 -0.024 0.000 1.012 107 Q CA -0.523 55.236 55.803 -0.073 0.000 0.824 107 Q CB 1.391 30.075 28.738 -0.089 0.000 1.290 107 Q HN 0.209 nan 8.270 nan 0.000 0.449 108 T N 2.794 117.430 114.554 0.137 0.000 2.823 108 T HA 0.178 4.528 4.350 -0.000 0.000 0.279 108 T C -0.603 174.203 174.700 0.177 0.000 0.998 108 T CA -0.530 61.715 62.100 0.242 0.000 0.994 108 T CB 0.770 69.787 68.868 0.250 0.000 0.960 108 T HN 0.494 nan 8.240 nan 0.000 0.448 109 H N 2.959 122.086 119.070 0.095 0.000 3.064 109 H HA 0.016 4.572 4.556 -0.000 0.000 0.329 109 H C 0.595 175.965 175.328 0.071 0.000 1.020 109 H CA 0.645 56.740 56.048 0.079 0.000 1.402 109 H CB 0.534 30.350 29.762 0.090 0.000 1.379 109 H HN 0.754 nan 8.280 nan 0.000 0.594 110 T N 2.302 116.982 114.554 0.210 0.000 2.899 110 T HA 0.068 4.417 4.350 -0.000 0.000 0.295 110 T C 1.609 176.489 174.700 0.301 0.000 1.033 110 T CA -0.878 61.337 62.100 0.192 0.000 1.084 110 T CB 1.081 70.006 68.868 0.095 0.000 0.979 110 T HN 0.465 nan 8.240 nan 0.000 0.532 111 L N 1.344 122.670 121.223 0.173 0.000 2.093 111 L HA 0.067 4.406 4.340 -0.000 0.000 0.208 111 L C 2.429 179.417 176.870 0.196 0.000 1.085 111 L CA 1.793 56.723 54.840 0.151 0.000 0.755 111 L CB -1.105 40.998 42.059 0.073 0.000 0.904 111 L HN 0.826 nan 8.230 nan 0.000 0.435 112 E N -0.328 119.961 120.200 0.150 0.000 2.085 112 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 112 E C 1.921 178.611 176.600 0.150 0.000 0.994 112 E CA 1.445 57.919 56.400 0.124 0.000 0.801 112 E CB -0.258 29.491 29.700 0.081 0.000 0.743 112 E HN 0.470 nan 8.360 nan 0.000 0.453 113 D N -0.491 120.020 120.400 0.184 0.000 2.117 113 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 113 D C 1.636 178.111 176.300 0.292 0.000 0.987 113 D CA 0.649 54.761 54.000 0.187 0.000 0.829 113 D CB -0.264 40.595 40.800 0.098 0.000 0.961 113 D HN 0.119 nan 8.370 nan 0.000 0.460 114 F N 1.290 121.398 119.950 0.264 0.000 2.102 114 F HA -0.224 4.302 4.527 -0.001 0.000 0.298 114 F C 2.511 178.352 175.800 0.068 0.000 1.105 114 F CA 1.440 59.518 58.000 0.130 0.000 1.239 114 F CB -0.090 38.895 39.000 -0.026 0.000 0.991 114 F HN -0.153 nan 8.300 nan 0.000 0.474 115 Q N 0.638 120.584 119.800 0.242 0.000 2.084 115 Q HA -0.228 4.111 4.340 -0.000 0.000 0.202 115 Q C 2.385 178.403 176.000 0.030 0.000 0.978 115 Q CA 2.027 57.909 55.803 0.130 0.000 0.844 115 Q CB -0.391 28.427 28.738 0.133 0.000 0.898 115 Q HN 0.437 nan 8.270 nan 0.000 0.426 116 R N -1.053 119.472 120.500 0.042 0.000 2.075 116 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 116 R C 1.986 178.278 176.300 -0.013 0.000 1.126 116 R CA 1.489 57.602 56.100 0.020 0.000 0.963 116 R CB -0.203 30.118 30.300 0.036 0.000 0.858 116 R HN 0.229 nan 8.270 nan 0.000 0.435 117 V N 1.249 121.139 119.914 -0.040 0.000 2.358 117 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 117 V C 2.388 178.402 176.094 -0.135 0.000 1.047 117 V CA 1.579 63.839 62.300 -0.067 0.000 1.035 117 V CB -0.401 31.385 31.823 -0.061 0.000 0.658 117 V HN 0.357 nan 8.190 nan 0.000 0.452 118 L N -0.203 120.883 121.223 -0.229 0.000 2.046 118 L HA -0.207 4.132 4.340 -0.000 0.000 0.208 118 L C 2.422 179.236 176.870 -0.094 0.000 1.077 118 L CA 1.743 56.458 54.840 -0.208 0.000 0.747 118 L CB -0.730 41.190 42.059 -0.233 0.000 0.896 118 L HN 0.369 nan 8.230 nan 0.000 0.432 119 D N -0.474 119.894 120.400 -0.053 0.000 2.097 119 D HA -0.151 4.488 4.640 -0.000 0.000 0.195 119 D C 2.260 178.554 176.300 -0.010 0.000 0.989 119 D CA 1.128 55.119 54.000 -0.015 0.000 0.827 119 D CB -0.206 40.595 40.800 0.003 0.000 0.966 119 D HN 0.081 nan 8.370 nan 0.000 0.456 120 V N 1.202 121.107 119.914 -0.014 0.000 2.323 120 V HA -0.169 3.950 4.120 -0.000 0.000 0.244 120 V C 1.916 178.002 176.094 -0.013 0.000 1.041 120 V CA 1.485 63.783 62.300 -0.004 0.000 1.025 120 V CB -0.407 31.418 31.823 0.004 0.000 0.656 120 V HN 0.107 nan 8.190 nan 0.000 0.451 121 N N -0.378 118.300 118.700 -0.037 0.000 2.207 121 N HA -0.028 4.712 4.740 -0.000 0.000 0.182 121 N C 1.432 176.908 175.510 -0.057 0.000 1.020 121 N CA 1.035 54.051 53.050 -0.057 0.000 0.858 121 N CB -0.122 38.300 38.487 -0.107 0.000 0.991 121 N HN 0.366 nan 8.380 nan 0.000 0.427 122 L N -0.201 120.986 121.223 -0.059 0.000 2.379 122 L HA 0.266 4.606 4.340 -0.000 0.000 0.190 122 L C 1.896 178.778 176.870 0.020 0.000 1.111 122 L CA 0.941 55.756 54.840 -0.042 0.000 0.820 122 L CB -0.811 41.198 42.059 -0.083 0.000 1.046 122 L HN 0.007 nan 8.230 nan 0.000 0.485 123 M N -0.322 119.287 119.600 0.015 0.000 2.159 123 M HA -0.097 4.383 4.480 -0.000 0.000 0.263 123 M C 1.930 178.286 176.300 0.093 0.000 1.063 123 M CA 2.061 57.401 55.300 0.067 0.000 1.110 123 M CB -1.138 31.485 32.600 0.037 0.000 1.374 123 M HN 0.394 nan 8.290 nan 0.000 0.411 124 G N -0.642 108.186 108.800 0.046 0.000 2.418 124 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.217 124 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.217 124 G C 1.378 176.298 174.900 0.034 0.000 1.158 124 G CA 1.359 46.480 45.100 0.034 0.000 0.771 124 G HN 0.479 nan 8.290 nan 0.000 0.545 125 T N 0.594 115.172 114.554 0.039 0.000 2.708 125 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 125 T C 1.922 176.656 174.700 0.056 0.000 1.037 125 T CA 1.169 63.290 62.100 0.035 0.000 1.146 125 T CB -0.291 68.594 68.868 0.029 0.000 0.865 125 T HN 0.228 nan 8.240 nan 0.000 0.435 126 F N 2.564 122.499 119.950 -0.025 0.000 2.134 126 F HA -0.103 4.424 4.527 -0.001 0.000 0.299 126 F C 2.196 177.987 175.800 -0.015 0.000 1.097 126 F CA 1.207 59.195 58.000 -0.020 0.000 1.264 126 F CB -0.484 38.503 39.000 -0.021 0.000 1.001 126 F HN 0.076 nan 8.300 nan 0.000 0.479 127 N N 0.276 118.972 118.700 -0.007 0.000 2.069 127 N HA -0.178 4.562 4.740 -0.000 0.000 0.191 127 N C 1.778 177.199 175.510 -0.148 0.000 1.031 127 N CA 1.967 54.970 53.050 -0.079 0.000 0.852 127 N CB -0.522 37.971 38.487 0.011 0.000 1.018 127 N HN 0.199 nan 8.380 nan 0.000 0.423 128 V N 0.936 120.789 119.914 -0.102 0.000 2.343 128 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 128 V C 2.292 178.298 176.094 -0.146 0.000 1.051 128 V CA 1.404 63.646 62.300 -0.096 0.000 1.036 128 V CB -0.473 31.319 31.823 -0.051 0.000 0.654 128 V HN 0.329 nan 8.190 nan 0.000 0.451 129 I N 0.662 121.112 120.570 -0.200 0.000 2.127 129 I HA -0.306 3.863 4.170 -0.000 0.000 0.241 129 I C 2.848 178.784 176.117 -0.302 0.000 1.075 129 I CA 2.298 63.461 61.300 -0.229 0.000 1.334 129 I CB -0.556 37.307 38.000 -0.227 0.000 1.040 129 I HN 0.397 nan 8.210 nan 0.000 0.405 130 R N 1.556 121.748 120.500 -0.514 0.000 2.096 130 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 130 R C 2.079 178.248 176.300 -0.218 0.000 1.127 130 R CA 1.424 57.263 56.100 -0.435 0.000 0.968 130 R CB -0.701 29.243 30.300 -0.593 0.000 0.861 130 R HN 0.344 nan 8.270 nan 0.000 0.440 131 L N 1.735 122.849 121.223 -0.182 0.000 2.095 131 L HA -0.055 4.285 4.340 -0.000 0.000 0.204 131 L C 2.720 179.539 176.870 -0.084 0.000 1.080 131 L CA 0.785 55.561 54.840 -0.107 0.000 0.759 131 L CB -0.353 41.655 42.059 -0.086 0.000 0.914 131 L HN 0.146 nan 8.230 nan 0.000 0.439 132 V N -2.604 117.257 119.914 -0.088 0.000 2.515 132 V HA -0.121 3.999 4.120 -0.000 0.000 0.250 132 V C 2.586 178.644 176.094 -0.059 0.000 1.058 132 V CA 1.430 63.693 62.300 -0.062 0.000 1.064 132 V CB -1.181 30.609 31.823 -0.055 0.000 0.675 132 V HN 0.282 nan 8.190 nan 0.000 0.461 133 A N 1.491 124.264 122.820 -0.079 0.000 1.933 133 A HA 0.031 4.350 4.320 -0.000 0.000 0.218 133 A C 2.389 179.945 177.584 -0.048 0.000 1.175 133 A CA 1.999 53.998 52.037 -0.063 0.000 0.628 133 A CB -1.477 17.476 19.000 -0.078 0.000 0.814 133 A HN 0.708 nan 8.150 nan 0.000 0.444 134 G N -0.561 108.207 108.800 -0.053 0.000 2.408 134 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.217 134 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.217 134 G C 1.398 176.281 174.900 -0.028 0.000 1.150 134 G CA 0.938 46.016 45.100 -0.037 0.000 0.776 134 G HN 0.488 nan 8.290 nan 0.000 0.542 135 E N 0.449 120.631 120.200 -0.030 0.000 2.047 135 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 135 E C 2.616 179.206 176.600 -0.016 0.000 0.987 135 E CA 0.777 57.164 56.400 -0.020 0.000 0.799 135 E CB -0.424 29.264 29.700 -0.019 0.000 0.752 135 E HN 0.457 nan 8.360 nan 0.000 0.449 136 M N 0.217 119.805 119.600 -0.020 0.000 2.213 136 M HA -0.066 4.414 4.480 -0.000 0.000 0.263 136 M C 2.264 178.556 176.300 -0.014 0.000 1.062 136 M CA 1.509 56.799 55.300 -0.016 0.000 1.105 136 M CB -0.458 32.130 32.600 -0.020 0.000 1.385 136 M HN 0.119 nan 8.290 nan 0.000 0.417 137 G N -0.375 108.415 108.800 -0.016 0.000 2.470 137 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.220 137 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.220 137 G C 1.488 176.383 174.900 -0.009 0.000 1.121 137 G CA 0.486 45.578 45.100 -0.013 0.000 0.766 137 G HN 0.375 nan 8.290 nan 0.000 0.553 138 Q N 0.390 120.185 119.800 -0.009 0.000 2.432 138 Q HA 0.053 4.392 4.340 -0.000 0.000 0.205 138 Q C 0.255 176.253 176.000 -0.003 0.000 0.945 138 Q CA -0.007 55.792 55.803 -0.006 0.000 0.924 138 Q CB -0.073 28.661 28.738 -0.006 0.000 1.016 138 Q HN 0.358 nan 8.270 nan 0.000 0.503 139 N N 2.175 120.873 118.700 -0.004 0.000 2.492 139 N HA -0.034 4.706 4.740 -0.000 0.000 0.262 139 N C -0.051 175.459 175.510 -0.001 0.000 1.202 139 N CA 0.197 53.245 53.050 -0.002 0.000 0.926 139 N CB 0.581 39.066 38.487 -0.003 0.000 1.078 139 N HN 0.160 nan 8.380 nan 0.000 0.454 140 E N 2.509 122.709 120.200 -0.000 0.000 2.415 140 E HA 0.059 4.409 4.350 -0.000 0.000 0.263 140 E C -2.113 174.487 176.600 -0.000 0.000 0.995 140 E CA -1.211 55.189 56.400 0.000 0.000 0.915 140 E CB 0.410 30.110 29.700 0.001 0.000 0.951 140 E HN 0.264 nan 8.360 nan 0.000 0.449 141 P HA -0.037 nan 4.420 nan 0.000 0.268 141 P C -0.797 176.504 177.300 0.001 0.000 1.208 141 P CA -0.123 62.977 63.100 0.000 0.000 0.777 141 P CB 0.498 32.199 31.700 0.002 0.000 0.875 142 D N 0.695 121.095 120.400 0.001 0.000 2.440 142 D HA -0.009 4.631 4.640 -0.000 0.000 0.269 142 D C 0.973 177.274 176.300 0.002 0.000 1.249 142 D CA 0.001 54.001 54.000 0.000 0.000 1.055 142 D CB -0.042 40.757 40.800 -0.001 0.000 1.104 142 D HN 0.335 nan 8.370 nan 0.000 0.561 143 Q N -1.137 118.665 119.800 0.002 0.000 2.364 143 Q HA 0.004 4.344 4.340 -0.000 0.000 0.209 143 Q C 1.313 177.317 176.000 0.006 0.000 0.977 143 Q CA 1.326 57.131 55.803 0.003 0.000 0.885 143 Q CB -0.116 28.622 28.738 0.001 0.000 0.941 143 Q HN 0.708 nan 8.270 nan 0.000 0.464 144 G N -0.887 107.918 108.800 0.009 0.000 3.605 144 G HA2 0.345 4.305 3.960 -0.000 0.000 0.277 144 G HA3 0.345 4.305 3.960 -0.000 0.000 0.277 144 G C 0.754 175.665 174.900 0.018 0.000 1.093 144 G CA 0.145 45.255 45.100 0.016 0.000 0.821 144 G HN 0.366 nan 8.290 nan 0.000 0.532 145 G N -0.507 108.300 108.800 0.012 0.000 2.162 145 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 145 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 145 G C 0.300 175.204 174.900 0.007 0.000 0.976 145 G CA 0.506 45.612 45.100 0.010 0.000 0.655 145 G HN 0.770 nan 8.290 nan 0.000 0.533 146 Q N -0.370 119.434 119.800 0.006 0.000 2.256 146 Q HA 0.621 4.961 4.340 -0.000 0.000 0.254 146 Q C 1.397 177.396 176.000 -0.002 0.000 0.916 146 Q CA -0.787 55.017 55.803 0.002 0.000 0.932 146 Q CB 0.534 29.274 28.738 0.003 0.000 1.207 146 Q HN 0.422 nan 8.270 nan 0.000 0.426 147 R N 1.963 122.460 120.500 -0.005 0.000 2.254 147 R HA 0.288 4.628 4.340 -0.000 0.000 0.193 147 R C 0.134 176.427 176.300 -0.010 0.000 0.929 147 R CA 0.479 56.575 56.100 -0.007 0.000 1.038 147 R CB 1.133 31.429 30.300 -0.007 0.000 1.009 147 R HN 0.720 nan 8.270 nan 0.000 0.512 148 G N -0.339 108.453 108.800 -0.013 0.000 2.523 148 G HA2 0.427 4.387 3.960 -0.000 0.000 0.291 148 G HA3 0.427 4.387 3.960 -0.000 0.000 0.291 148 G C -1.790 173.099 174.900 -0.019 0.000 1.450 148 G CA -0.488 44.602 45.100 -0.017 0.000 0.790 148 G HN -0.098 nan 8.290 nan 0.000 0.496 149 V N 0.673 120.574 119.914 -0.022 0.000 2.623 149 V HA 0.566 4.685 4.120 -0.000 0.000 0.304 149 V C -0.491 175.588 176.094 -0.025 0.000 1.054 149 V CA -0.526 61.760 62.300 -0.024 0.000 0.882 149 V CB 1.632 33.438 31.823 -0.027 0.000 1.002 149 V HN 0.671 nan 8.190 nan 0.000 0.424 150 I N 5.572 126.128 120.570 -0.024 0.000 2.406 150 I HA 0.555 4.724 4.170 -0.000 0.000 0.290 150 I C -0.838 175.269 176.117 -0.017 0.000 0.999 150 I CA -0.418 60.870 61.300 -0.021 0.000 1.124 150 I CB 1.921 39.907 38.000 -0.024 0.000 1.289 150 I HN 0.442 nan 8.210 nan 0.000 0.441 151 I N 6.402 126.965 120.570 -0.011 0.000 2.418 151 I HA 0.356 4.526 4.170 -0.000 0.000 0.287 151 I C -0.494 175.635 176.117 0.019 0.000 1.008 151 I CA -0.602 60.693 61.300 -0.007 0.000 1.104 151 I CB 1.352 39.335 38.000 -0.029 0.000 1.264 151 I HN 0.530 nan 8.210 nan 0.000 0.438 152 N N 3.742 122.456 118.700 0.025 0.000 2.459 152 N HA 0.490 5.230 4.740 -0.000 0.000 0.288 152 N C -0.778 174.771 175.510 0.065 0.000 1.186 152 N CA -0.566 52.506 53.050 0.037 0.000 0.917 152 N CB 1.954 40.454 38.487 0.021 0.000 1.219 152 N HN 0.404 nan 8.380 nan 0.000 0.525 153 T N 0.429 115.018 114.554 0.058 0.000 2.788 153 T HA 0.573 4.923 4.350 -0.000 0.000 0.296 153 T C 0.517 175.216 174.700 -0.001 0.000 1.009 153 T CA -0.595 61.545 62.100 0.066 0.000 0.949 153 T CB 1.355 70.245 68.868 0.037 0.000 0.946 153 T HN 0.592 nan 8.240 nan 0.000 0.453 154 A N 2.948 125.770 122.820 0.003 0.000 3.699 154 A HA 0.945 5.265 4.320 -0.000 0.000 0.167 154 A C 0.558 178.115 177.584 -0.045 0.000 1.780 154 A CA -0.404 51.593 52.037 -0.065 0.000 1.483 154 A CB 0.168 19.127 19.000 -0.068 0.000 1.720 154 A HN 0.844 nan 8.150 nan 0.000 0.671 155 S N -3.321 112.364 115.700 -0.024 0.000 2.622 155 S HA 0.283 4.752 4.470 -0.000 0.000 0.275 155 S C 0.388 175.049 174.600 0.101 0.000 1.112 155 S CA 0.112 58.357 58.200 0.075 0.000 0.837 155 S CB 0.716 63.992 63.200 0.126 0.000 1.082 155 S HN 1.880 nan 8.310 nan 0.000 0.456 156 V N 1.894 121.928 119.914 0.201 0.000 2.867 156 V HA 0.140 4.260 4.120 -0.000 0.000 0.260 156 V C 2.302 178.510 176.094 0.191 0.000 1.099 156 V CA 2.199 64.665 62.300 0.277 0.000 1.122 156 V CB -1.611 30.359 31.823 0.245 0.000 0.708 156 V HN 1.160 nan 8.190 nan 0.000 0.490 157 A N 0.597 123.499 122.820 0.137 0.000 2.125 157 A HA 0.159 4.478 4.320 -0.000 0.000 0.219 157 A C 2.422 179.979 177.584 -0.044 0.000 1.156 157 A CA 1.709 53.813 52.037 0.111 0.000 0.671 157 A CB -0.789 18.373 19.000 0.271 0.000 0.794 157 A HN 1.018 nan 8.150 nan 0.000 0.459 158 A N -1.496 121.176 122.820 -0.247 0.000 2.070 158 A HA 0.114 4.433 4.320 -0.000 0.000 0.220 158 A C 1.698 178.928 177.584 -0.589 0.000 1.159 158 A CA 1.377 53.099 52.037 -0.525 0.000 0.656 158 A CB -0.515 17.979 19.000 -0.843 0.000 0.800 158 A HN 0.565 nan 8.150 nan 0.000 0.453 159 F N -1.729 118.243 119.950 0.036 0.000 2.637 159 F HA 0.245 4.772 4.527 0.000 0.000 0.284 159 F C 0.646 176.471 175.800 0.042 0.000 1.105 159 F CA 0.088 58.109 58.000 0.035 0.000 1.356 159 F CB 0.555 39.575 39.000 0.034 0.000 1.096 159 F HN 0.048 nan 8.300 nan 0.000 0.616 160 E N 0.451 120.778 120.200 0.210 0.000 4.170 160 E HA 0.255 4.605 4.350 -0.000 0.000 0.215 160 E C 0.218 176.886 176.600 0.114 0.000 1.119 160 E CA -0.300 56.187 56.400 0.146 0.000 1.396 160 E CB 0.760 30.543 29.700 0.139 0.000 1.182 160 E HN 0.173 nan 8.360 nan 0.000 0.438 161 G N 0.946 109.804 108.800 0.097 0.000 2.432 161 G HA2 0.028 3.988 3.960 -0.000 0.000 0.239 161 G HA3 0.028 3.988 3.960 -0.000 0.000 0.239 161 G C 0.036 174.992 174.900 0.092 0.000 1.291 161 G CA -0.196 44.964 45.100 0.100 0.000 0.863 161 G HN 0.152 nan 8.290 nan 0.000 0.560 162 Q N -0.097 119.759 119.800 0.092 0.000 2.237 162 Q HA 0.317 4.657 4.340 -0.000 0.000 0.219 162 Q C 0.193 176.239 176.000 0.078 0.000 0.999 162 Q CA -0.946 54.904 55.803 0.078 0.000 0.959 162 Q CB 1.638 30.419 28.738 0.070 0.000 1.173 162 Q HN 0.332 nan 8.270 nan 0.000 0.527 163 V N 1.161 121.116 119.914 0.068 0.000 2.644 163 V HA 0.010 4.130 4.120 -0.000 0.000 0.305 163 V C 1.279 177.413 176.094 0.067 0.000 1.053 163 V CA 2.102 64.441 62.300 0.065 0.000 1.186 163 V CB -0.053 31.802 31.823 0.052 0.000 0.895 163 V HN 1.124 nan 8.190 nan 0.000 0.490 164 G N 3.820 112.670 108.800 0.084 0.000 2.195 164 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.246 164 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.246 164 G C 0.473 175.443 174.900 0.117 0.000 0.984 164 G CA 0.236 45.390 45.100 0.090 0.000 0.633 164 G HN 0.619 nan 8.290 nan 0.000 0.525 165 Q N -0.253 119.622 119.800 0.124 0.000 2.189 165 Q HA 0.595 4.934 4.340 -0.000 0.000 0.221 165 Q C 2.176 178.287 176.000 0.185 0.000 0.848 165 Q CA 0.707 56.601 55.803 0.152 0.000 1.007 165 Q CB 0.643 29.461 28.738 0.132 0.000 1.116 165 Q HN 0.710 nan 8.270 nan 0.000 0.481 166 A N 1.084 124.019 122.820 0.190 0.000 1.892 166 A HA -0.181 4.138 4.320 -0.000 0.000 0.218 166 A C 2.200 179.909 177.584 0.209 0.000 1.188 166 A CA 2.057 54.203 52.037 0.182 0.000 0.631 166 A CB -0.410 18.681 19.000 0.153 0.000 0.822 166 A HN 0.397 nan 8.150 nan 0.000 0.447 167 A N -1.792 121.169 122.820 0.234 0.000 1.873 167 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 167 A C 2.187 179.735 177.584 -0.060 0.000 1.186 167 A CA 1.671 53.710 52.037 0.004 0.000 0.616 167 A CB -0.872 18.190 19.000 0.103 0.000 0.823 167 A HN 0.715 nan 8.150 nan 0.000 0.442 168 Y N 1.292 121.565 120.300 -0.044 0.000 2.145 168 Y HA -0.193 4.356 4.550 -0.001 0.000 0.286 168 Y C 2.771 178.632 175.900 -0.065 0.000 1.145 168 Y CA 1.855 59.920 58.100 -0.058 0.000 1.148 168 Y CB -0.334 38.117 38.460 -0.016 0.000 0.981 168 Y HN 0.304 nan 8.280 nan 0.000 0.507 169 S N 0.240 115.972 115.700 0.054 0.000 2.382 169 S HA -0.201 4.269 4.470 -0.000 0.000 0.228 169 S C 2.265 176.801 174.600 -0.107 0.000 1.027 169 S CA 0.963 59.139 58.200 -0.041 0.000 0.991 169 S CB -0.798 62.428 63.200 0.044 0.000 0.823 169 S HN 0.634 nan 8.310 nan 0.000 0.469 170 A N 1.961 124.744 122.820 -0.061 0.000 1.883 170 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 170 A C 2.406 179.893 177.584 -0.161 0.000 1.186 170 A CA 2.180 54.179 52.037 -0.063 0.000 0.624 170 A CB -1.127 17.891 19.000 0.031 0.000 0.822 170 A HN 0.636 nan 8.150 nan 0.000 0.444 171 S N -0.508 115.042 115.700 -0.249 0.000 2.368 171 S HA -0.151 4.318 4.470 -0.000 0.000 0.225 171 S C 1.819 176.262 174.600 -0.261 0.000 1.030 171 S CA 1.458 59.502 58.200 -0.259 0.000 0.999 171 S CB -0.221 62.808 63.200 -0.284 0.000 0.844 171 S HN 0.440 nan 8.310 nan 0.000 0.459 172 K N 1.268 121.460 120.400 -0.347 0.000 2.186 172 K HA 0.211 4.531 4.320 -0.000 0.000 0.202 172 K C 2.370 178.808 176.600 -0.270 0.000 1.052 172 K CA 1.036 57.121 56.287 -0.337 0.000 0.965 172 K CB -1.295 30.928 32.500 -0.462 0.000 0.746 172 K HN 0.520 nan 8.250 nan 0.000 0.457 173 G N 1.034 109.683 108.800 -0.251 0.000 2.432 173 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 173 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 173 G C 1.646 176.459 174.900 -0.146 0.000 1.135 173 G CA 1.040 46.009 45.100 -0.218 0.000 0.767 173 G HN 0.401 nan 8.290 nan 0.000 0.550 174 G N 1.083 109.807 108.800 -0.128 0.000 2.418 174 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.217 174 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.217 174 G C 1.750 176.602 174.900 -0.081 0.000 1.158 174 G CA 0.775 45.818 45.100 -0.095 0.000 0.771 174 G HN 0.446 nan 8.290 nan 0.000 0.545 175 I N 0.320 120.832 120.570 -0.096 0.000 2.226 175 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 175 I C 2.784 178.874 176.117 -0.046 0.000 1.100 175 I CA 0.488 61.751 61.300 -0.061 0.000 1.374 175 I CB -0.283 37.672 38.000 -0.074 0.000 1.057 175 I HN 0.026 nan 8.210 nan 0.000 0.413 176 V N 1.088 120.956 119.914 -0.078 0.000 2.255 176 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 176 V C 2.615 178.702 176.094 -0.012 0.000 1.051 176 V CA 2.333 64.609 62.300 -0.040 0.000 1.018 176 V CB -1.492 30.268 31.823 -0.105 0.000 0.641 176 V HN 0.588 nan 8.190 nan 0.000 0.445 177 G N 0.416 109.196 108.800 -0.033 0.000 2.442 177 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.219 177 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.219 177 G C 1.503 176.396 174.900 -0.011 0.000 1.141 177 G CA 1.274 46.363 45.100 -0.018 0.000 0.763 177 G HN 0.652 nan 8.290 nan 0.000 0.554 178 M N -0.450 119.143 119.600 -0.012 0.000 2.556 178 M HA 0.272 4.752 4.480 -0.000 0.000 0.245 178 M C 1.919 178.235 176.300 0.027 0.000 1.128 178 M CA 1.063 56.366 55.300 0.004 0.000 1.069 178 M CB -0.316 32.287 32.600 0.005 0.000 1.469 178 M HN -0.086 nan 8.290 nan 0.000 0.494 179 T N 2.285 116.852 114.554 0.021 0.000 2.674 179 T HA -0.122 4.228 4.350 -0.000 0.000 0.265 179 T C 1.707 176.418 174.700 0.018 0.000 1.039 179 T CA 1.798 63.912 62.100 0.024 0.000 1.150 179 T CB -0.256 68.626 68.868 0.023 0.000 0.864 179 T HN 0.405 nan 8.240 nan 0.000 0.427 180 L N 2.579 123.810 121.223 0.014 0.000 2.027 180 L HA 0.033 4.372 4.340 -0.000 0.000 0.206 180 L C -0.780 176.094 176.870 0.008 0.000 1.074 180 L CA 1.787 56.631 54.840 0.006 0.000 0.745 180 L CB -1.292 40.770 42.059 0.005 0.000 0.898 180 L HN 0.119 nan 8.230 nan 0.000 0.433 181 P HA -0.174 nan 4.420 nan 0.000 0.216 181 P C 2.063 179.381 177.300 0.031 0.000 1.150 181 P CA 1.805 64.915 63.100 0.017 0.000 0.837 181 P CB -0.053 31.654 31.700 0.012 0.000 0.786 182 I N -0.089 120.509 120.570 0.046 0.000 2.286 182 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 182 I C 2.616 178.748 176.117 0.026 0.000 1.104 182 I CA 1.239 62.575 61.300 0.060 0.000 1.397 182 I CB -0.895 37.159 38.000 0.090 0.000 1.072 182 I HN -0.104 nan 8.210 nan 0.000 0.417 183 A N 1.143 123.970 122.820 0.011 0.000 1.908 183 A HA -0.226 4.093 4.320 -0.000 0.000 0.218 183 A C 2.401 179.979 177.584 -0.009 0.000 1.181 183 A CA 1.651 53.684 52.037 -0.007 0.000 0.627 183 A CB -0.577 18.411 19.000 -0.020 0.000 0.818 183 A HN 0.330 nan 8.150 nan 0.000 0.445 184 R N -0.570 119.928 120.500 -0.003 0.000 2.075 184 R HA -0.098 4.241 4.340 -0.000 0.000 0.232 184 R C 1.702 178.003 176.300 0.003 0.000 1.126 184 R CA 1.341 57.438 56.100 -0.004 0.000 0.963 184 R CB -0.393 29.906 30.300 -0.001 0.000 0.858 184 R HN 0.444 nan 8.270 nan 0.000 0.435 185 D N 0.702 121.110 120.400 0.013 0.000 2.123 185 D HA -0.140 4.500 4.640 -0.000 0.000 0.196 185 D C 1.659 177.964 176.300 0.009 0.000 0.992 185 D CA 1.250 55.261 54.000 0.018 0.000 0.833 185 D CB 0.032 40.853 40.800 0.035 0.000 0.954 185 D HN 0.207 nan 8.370 nan 0.000 0.455 186 L N -0.120 121.105 121.223 0.004 0.000 2.607 186 L HA 0.254 4.594 4.340 -0.000 0.000 0.228 186 L C 2.213 179.078 176.870 -0.008 0.000 1.123 186 L CA 0.017 54.854 54.840 -0.004 0.000 0.890 186 L CB -0.050 42.004 42.059 -0.009 0.000 1.103 186 L HN -0.089 nan 8.230 nan 0.000 0.468 187 A N 1.508 124.322 122.820 -0.009 0.000 1.908 187 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 187 A C -0.030 177.550 177.584 -0.007 0.000 1.181 187 A CA 1.517 53.546 52.037 -0.013 0.000 0.627 187 A CB -1.610 17.379 19.000 -0.018 0.000 0.818 187 A HN 0.285 nan 8.150 nan 0.000 0.445 188 P HA -0.068 nan 4.420 nan 0.000 0.225 188 P C 1.054 178.354 177.300 -0.001 0.000 1.148 188 P CA 0.980 64.080 63.100 -0.001 0.000 0.779 188 P CB -0.133 31.568 31.700 0.001 0.000 0.780 189 I N -6.592 113.976 120.570 -0.003 0.000 4.025 189 I HA 0.521 4.691 4.170 -0.000 0.000 0.336 189 I C 0.751 176.865 176.117 -0.005 0.000 1.390 189 I CA 0.027 61.325 61.300 -0.004 0.000 1.099 189 I CB -0.369 37.628 38.000 -0.005 0.000 1.049 189 I HN -0.030 nan 8.210 nan 0.000 0.394 190 G N 2.730 111.527 108.800 -0.005 0.000 2.212 190 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.255 190 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.255 190 G C -0.233 174.661 174.900 -0.009 0.000 1.062 190 G CA 0.140 45.237 45.100 -0.005 0.000 0.815 190 G HN 0.509 nan 8.290 nan 0.000 0.497 191 I N 0.615 121.177 120.570 -0.013 0.000 2.354 191 I HA 0.372 4.541 4.170 -0.000 0.000 0.286 191 I C 0.953 177.058 176.117 -0.021 0.000 1.007 191 I CA -0.865 60.424 61.300 -0.017 0.000 1.167 191 I CB 1.069 39.058 38.000 -0.020 0.000 1.320 191 I HN 0.044 nan 8.210 nan 0.000 0.458 192 R N 4.605 125.091 120.500 -0.023 0.000 2.539 192 R HA 0.561 4.901 4.340 -0.000 0.000 0.275 192 R C -0.912 175.372 176.300 -0.027 0.000 1.077 192 R CA -0.468 55.614 56.100 -0.030 0.000 1.097 192 R CB 1.360 31.641 30.300 -0.033 0.000 1.018 192 R HN 0.339 nan 8.270 nan 0.000 0.483 193 V N 4.444 124.342 119.914 -0.027 0.000 2.525 193 V HA 0.412 4.532 4.120 -0.000 0.000 0.299 193 V C -0.294 175.789 176.094 -0.018 0.000 1.034 193 V CA -0.669 61.620 62.300 -0.018 0.000 0.863 193 V CB 1.643 33.461 31.823 -0.007 0.000 0.999 193 V HN 0.656 nan 8.190 nan 0.000 0.423 194 M N 2.764 122.355 119.600 -0.015 0.000 2.619 194 M HA 0.637 5.117 4.480 -0.000 0.000 0.297 194 M C -0.570 175.729 176.300 -0.001 0.000 1.229 194 M CA -0.295 54.997 55.300 -0.013 0.000 0.860 194 M CB 2.701 35.285 32.600 -0.027 0.000 1.741 194 M HN 0.596 nan 8.290 nan 0.000 0.462 195 T N 2.317 116.877 114.554 0.011 0.000 2.886 195 T HA 0.717 5.066 4.350 -0.000 0.000 0.292 195 T C -0.476 174.247 174.700 0.038 0.000 1.012 195 T CA -0.451 61.666 62.100 0.028 0.000 0.982 195 T CB 1.697 70.587 68.868 0.037 0.000 1.018 195 T HN 0.457 nan 8.240 nan 0.000 0.451 196 I N 2.238 122.838 120.570 0.051 0.000 2.377 196 I HA 0.605 4.775 4.170 -0.000 0.000 0.293 196 I C 0.253 176.444 176.117 0.124 0.000 0.987 196 I CA -0.961 60.381 61.300 0.071 0.000 1.185 196 I CB 1.523 39.540 38.000 0.029 0.000 1.341 196 I HN 0.695 nan 8.210 nan 0.000 0.455 197 A N 8.347 131.256 122.820 0.148 0.000 2.690 197 A HA 0.631 4.951 4.320 -0.000 0.000 0.342 197 A C -2.577 175.121 177.584 0.190 0.000 1.410 197 A CA -1.559 50.583 52.037 0.176 0.000 0.958 197 A CB -0.325 18.846 19.000 0.285 0.000 1.153 197 A HN 0.319 nan 8.150 nan 0.000 0.497 198 P HA 0.279 nan 4.420 nan 0.000 0.271 198 P C 0.933 178.398 177.300 0.275 0.000 1.218 198 P CA 0.209 63.435 63.100 0.210 0.000 0.780 198 P CB 1.186 32.863 31.700 -0.037 0.000 0.901 199 G N 1.837 110.857 108.800 0.366 0.000 2.873 199 G HA2 0.328 4.288 3.960 -0.000 0.000 0.170 199 G HA3 0.328 4.288 3.960 -0.000 0.000 0.170 199 G C -0.610 174.482 174.900 0.321 0.000 1.608 199 G CA -0.641 44.617 45.100 0.264 0.000 1.084 199 G HN 0.403 nan 8.290 nan 0.000 0.563 200 L N 0.505 121.825 121.223 0.162 0.000 2.265 200 L HA 0.457 4.797 4.340 -0.000 0.000 0.288 200 L C -1.085 175.798 176.870 0.021 0.000 1.058 200 L CA -0.278 54.627 54.840 0.109 0.000 0.809 200 L CB 0.852 42.910 42.059 -0.002 0.000 1.179 200 L HN 0.137 nan 8.230 nan 0.000 0.429 201 F N 0.262 120.206 119.950 -0.010 0.000 2.532 201 F HA 0.471 4.998 4.527 -0.001 0.000 0.321 201 F C 0.945 176.732 175.800 -0.023 0.000 1.089 201 F CA -0.804 57.188 58.000 -0.013 0.000 0.926 201 F CB 2.001 40.992 39.000 -0.015 0.000 1.168 201 F HN 0.402 nan 8.300 nan 0.000 0.459 202 G N 1.737 110.589 108.800 0.085 0.000 3.101 202 G HA2 0.404 4.364 3.960 -0.000 0.000 0.272 202 G HA3 0.404 4.364 3.960 -0.000 0.000 0.272 202 G C -0.027 174.915 174.900 0.070 0.000 0.801 202 G CA -0.099 45.030 45.100 0.048 0.000 1.978 202 G HN 0.663 nan 8.290 nan 0.000 0.591 203 T N -1.197 113.398 114.554 0.068 0.000 2.938 203 T HA 0.556 4.905 4.350 -0.000 0.000 0.285 203 T C -1.720 172.988 174.700 0.014 0.000 1.028 203 T CA -1.818 60.303 62.100 0.035 0.000 1.005 203 T CB 2.365 71.243 68.868 0.016 0.000 1.157 203 T HN -0.091 nan 8.240 nan 0.000 0.550 204 P HA 0.025 nan 4.420 nan 0.000 0.223 204 P C 1.455 178.750 177.300 -0.009 0.000 1.144 204 P CA 0.170 63.267 63.100 -0.004 0.000 0.783 204 P CB -0.071 31.624 31.700 -0.009 0.000 0.771 205 L N -1.691 119.526 121.223 -0.010 0.000 2.079 205 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 205 L C 1.238 178.097 176.870 -0.018 0.000 1.081 205 L CA 1.702 56.531 54.840 -0.019 0.000 0.752 205 L CB -0.638 41.407 42.059 -0.024 0.000 0.896 205 L HN -0.101 nan 8.230 nan 0.000 0.433 216 F N 1.868 121.810 119.950 -0.013 0.000 2.186 216 F HA 0.319 4.846 4.527 -0.000 0.000 0.299 216 F C 1.925 177.718 175.800 -0.011 0.000 1.090 216 F CA 1.433 59.427 58.000 -0.010 0.000 1.307 216 F CB -0.154 38.841 39.000 -0.008 0.000 1.019 216 F HN 0.278 nan 8.300 nan 0.000 0.489 217 L N 0.058 121.225 121.223 -0.094 0.000 2.017 217 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 217 L C 2.844 179.592 176.870 -0.203 0.000 1.073 217 L CA 1.309 56.040 54.840 -0.182 0.000 0.745 217 L CB -1.278 40.755 42.059 -0.043 0.000 0.894 217 L HN 0.235 nan 8.230 nan 0.000 0.432 218 A N 0.127 122.869 122.820 -0.131 0.000 1.940 218 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 218 A C 2.477 179.972 177.584 -0.147 0.000 1.176 218 A CA 2.166 54.128 52.037 -0.125 0.000 0.631 218 A CB -0.759 18.190 19.000 -0.085 0.000 0.814 218 A HN 0.556 nan 8.150 nan 0.000 0.446 219 S N -1.610 113.985 115.700 -0.175 0.000 2.481 219 S HA 0.016 4.486 4.470 -0.000 0.000 0.231 219 S C 1.923 176.409 174.600 -0.191 0.000 0.996 219 S CA 1.397 59.505 58.200 -0.155 0.000 0.942 219 S CB -0.555 62.577 63.200 -0.113 0.000 0.768 219 S HN 0.881 nan 8.310 nan 0.000 0.520 220 Q N 0.672 120.306 119.800 -0.277 0.000 2.389 220 Q HA 0.395 4.735 4.340 -0.000 0.000 0.204 220 Q C 0.987 176.915 176.000 -0.120 0.000 0.944 220 Q CA 0.964 56.634 55.803 -0.222 0.000 0.908 220 Q CB -0.816 27.751 28.738 -0.285 0.000 1.002 220 Q HN 0.603 nan 8.270 nan 0.000 0.493 221 V N 2.187 122.033 119.914 -0.113 0.000 2.455 221 V HA 0.082 4.202 4.120 -0.000 0.000 0.273 221 V C -1.644 174.427 176.094 -0.038 0.000 1.045 221 V CA -0.910 61.343 62.300 -0.079 0.000 0.976 221 V CB 1.407 33.162 31.823 -0.113 0.000 0.993 221 V HN 0.265 nan 8.190 nan 0.000 0.475 222 P HA -0.096 nan 4.420 nan 0.000 0.213 222 P C -0.176 177.214 177.300 0.151 0.000 1.170 222 P CA 1.367 64.502 63.100 0.058 0.000 0.902 222 P CB 0.217 31.954 31.700 0.061 0.000 0.789 223 F N -1.721 118.209 119.950 -0.034 0.000 2.652 223 F HA 0.379 4.906 4.527 0.000 0.000 0.320 223 F C -2.890 172.889 175.800 -0.036 0.000 1.115 223 F CA -2.497 55.483 58.000 -0.034 0.000 1.053 223 F CB 0.962 39.947 39.000 -0.025 0.000 1.297 223 F HN -0.238 nan 8.300 nan 0.000 0.471 224 P HA 0.144 nan 4.420 nan 0.000 0.275 224 P C -0.605 176.452 177.300 -0.405 0.000 1.227 224 P CA -0.119 62.327 63.100 -1.090 0.000 0.781 224 P CB 1.546 32.704 31.700 -0.904 0.000 0.906 225 S N 2.776 118.345 115.700 -0.218 0.000 3.869 225 S HA 0.263 4.733 4.470 -0.000 0.000 0.241 225 S C 0.157 174.678 174.600 -0.132 0.000 1.363 225 S CA -0.561 57.569 58.200 -0.116 0.000 0.894 225 S CB -1.158 62.021 63.200 -0.034 0.000 1.519 225 S HN 0.521 nan 8.310 nan 0.000 0.470 226 R N 1.615 122.012 120.500 -0.171 0.000 2.728 226 R HA 0.464 4.804 4.340 -0.000 0.000 0.274 226 R C -1.346 174.836 176.300 -0.197 0.000 1.030 226 R CA -1.137 54.866 56.100 -0.161 0.000 0.876 226 R CB 0.382 30.585 30.300 -0.161 0.000 1.259 226 R HN 0.202 nan 8.270 nan 0.000 0.468 227 L N 1.274 122.388 121.223 -0.182 0.000 2.483 227 L HA 0.278 4.617 4.340 -0.000 0.000 0.276 227 L C 1.126 177.768 176.870 -0.380 0.000 1.213 227 L CA 0.250 54.947 54.840 -0.239 0.000 0.843 227 L CB 0.297 42.264 42.059 -0.153 0.000 1.107 227 L HN 0.903 nan 8.230 nan 0.000 0.487 228 G N 0.760 109.119 108.800 -0.734 0.000 2.491 228 G HA2 0.047 4.007 3.960 -0.000 0.000 0.242 228 G HA3 0.047 4.007 3.960 -0.000 0.000 0.242 228 G C -0.576 173.970 174.900 -0.590 0.000 1.266 228 G CA -0.372 44.037 45.100 -1.153 0.000 0.844 228 G HN 0.672 nan 8.290 nan 0.000 0.571 229 D N 1.836 122.111 120.400 -0.208 0.000 2.277 229 D HA 0.237 4.877 4.640 -0.000 0.000 0.249 229 D C -1.353 175.155 176.300 0.348 0.000 1.134 229 D CA -2.131 51.909 54.000 0.066 0.000 0.863 229 D CB 1.927 42.742 40.800 0.026 0.000 1.143 229 D HN -0.039 nan 8.370 nan 0.000 0.458 230 P HA -0.155 nan 4.420 nan 0.000 0.217 230 P C 0.912 178.364 177.300 0.253 0.000 1.148 230 P CA 1.561 64.839 63.100 0.296 0.000 0.834 230 P CB 0.185 31.973 31.700 0.146 0.000 0.783 231 A N -0.272 122.663 122.820 0.191 0.000 2.024 231 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 231 A C 2.066 179.768 177.584 0.197 0.000 1.164 231 A CA 1.648 53.781 52.037 0.160 0.000 0.643 231 A CB -1.045 18.016 19.000 0.102 0.000 0.806 231 A HN 0.236 nan 8.150 nan 0.000 0.451 232 E N -1.910 118.438 120.200 0.246 0.000 2.152 232 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 232 E C 1.753 178.530 176.600 0.296 0.000 0.983 232 E CA 1.110 57.659 56.400 0.249 0.000 0.818 232 E CB -0.279 29.562 29.700 0.234 0.000 0.758 232 E HN 0.821 nan 8.360 nan 0.000 0.467 233 Y N 1.413 121.826 120.300 0.188 0.000 2.145 233 Y HA -0.253 4.296 4.550 -0.000 0.000 0.286 233 Y C 2.277 178.191 175.900 0.024 0.000 1.145 233 Y CA 1.610 59.704 58.100 -0.010 0.000 1.148 233 Y CB -0.281 38.011 38.460 -0.281 0.000 0.981 233 Y HN 0.004 nan 8.280 nan 0.000 0.507 234 A N -0.160 122.772 122.820 0.186 0.000 1.908 234 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 234 A C 2.304 179.896 177.584 0.013 0.000 1.181 234 A CA 1.897 53.984 52.037 0.084 0.000 0.627 234 A CB -1.411 17.668 19.000 0.132 0.000 0.818 234 A HN 0.774 nan 8.150 nan 0.000 0.445 235 H N -0.564 118.500 119.070 -0.009 0.000 2.353 235 H HA -0.126 4.429 4.556 -0.001 0.000 0.300 235 H C 1.953 177.244 175.328 -0.061 0.000 1.090 235 H CA 1.911 57.947 56.048 -0.019 0.000 1.327 235 H CB -0.158 29.611 29.762 0.012 0.000 1.383 235 H HN 0.359 nan 8.280 nan 0.000 0.508 236 L N 0.818 122.009 121.223 -0.053 0.000 2.093 236 L HA -0.099 4.240 4.340 -0.000 0.000 0.208 236 L C 2.614 179.338 176.870 -0.244 0.000 1.085 236 L CA 1.000 55.756 54.840 -0.141 0.000 0.755 236 L CB -0.830 41.170 42.059 -0.099 0.000 0.904 236 L HN 0.067 nan 8.230 nan 0.000 0.435 237 V N -0.147 119.574 119.914 -0.322 0.000 2.252 237 V HA -0.398 3.721 4.120 -0.000 0.000 0.249 237 V C 2.604 178.590 176.094 -0.182 0.000 1.056 237 V CA 2.262 64.402 62.300 -0.267 0.000 1.022 237 V CB -0.775 30.894 31.823 -0.256 0.000 0.641 237 V HN 0.670 nan 8.190 nan 0.000 0.445 238 Q N -0.259 119.431 119.800 -0.184 0.000 2.084 238 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 238 Q C 2.213 178.103 176.000 -0.183 0.000 0.978 238 Q CA 1.937 57.642 55.803 -0.165 0.000 0.844 238 Q CB -0.311 28.328 28.738 -0.165 0.000 0.898 238 Q HN 0.643 nan 8.270 nan 0.000 0.426 239 A N 0.593 123.259 122.820 -0.257 0.000 1.933 239 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 239 A C 1.966 179.482 177.584 -0.113 0.000 1.175 239 A CA 1.341 53.260 52.037 -0.197 0.000 0.628 239 A CB -0.597 18.270 19.000 -0.221 0.000 0.814 239 A HN 0.497 nan 8.150 nan 0.000 0.444 240 I N -0.450 120.052 120.570 -0.113 0.000 2.252 240 I HA -0.229 3.940 4.170 -0.000 0.000 0.245 240 I C 2.228 178.308 176.117 -0.061 0.000 1.102 240 I CA 1.172 62.427 61.300 -0.076 0.000 1.385 240 I CB -0.288 37.661 38.000 -0.085 0.000 1.064 240 I HN 0.291 nan 8.210 nan 0.000 0.414 241 I N 0.542 121.068 120.570 -0.072 0.000 2.226 241 I HA -0.268 3.901 4.170 -0.000 0.000 0.245 241 I C 2.102 178.194 176.117 -0.042 0.000 1.100 241 I CA 1.556 62.823 61.300 -0.055 0.000 1.374 241 I CB -0.344 37.620 38.000 -0.060 0.000 1.057 241 I HN 0.238 nan 8.210 nan 0.000 0.413 242 E N 0.127 120.296 120.200 -0.051 0.000 2.481 242 E HA -0.039 4.311 4.350 -0.000 0.000 0.195 242 E C 0.553 177.142 176.600 -0.018 0.000 1.047 242 E CA -0.004 56.373 56.400 -0.037 0.000 0.867 242 E CB 0.013 29.683 29.700 -0.050 0.000 0.858 242 E HN 0.269 nan 8.360 nan 0.000 0.513 243 N N 1.202 119.895 118.700 -0.011 0.000 2.527 243 N HA 0.087 4.827 4.740 -0.000 0.000 0.236 243 N C -2.197 173.342 175.510 0.048 0.000 0.999 243 N CA -2.000 51.062 53.050 0.020 0.000 0.935 243 N CB 1.330 39.831 38.487 0.024 0.000 1.132 243 N HN -0.188 nan 8.380 nan 0.000 0.511 244 P HA -0.015 nan 4.420 nan 0.000 0.228 244 P C 0.552 177.956 177.300 0.173 0.000 1.151 244 P CA 0.842 63.998 63.100 0.094 0.000 0.770 244 P CB 0.006 31.760 31.700 0.090 0.000 0.786 245 F N -1.274 118.667 119.950 -0.014 0.000 2.695 245 F HA 0.235 4.761 4.527 -0.001 0.000 0.303 245 F C 0.630 176.424 175.800 -0.010 0.000 1.091 245 F CA -0.300 57.694 58.000 -0.010 0.000 1.300 245 F CB 0.394 39.389 39.000 -0.008 0.000 1.071 245 F HN -0.302 nan 8.300 nan 0.000 0.578 246 L N 1.923 123.163 121.223 0.028 0.000 2.325 246 L HA 0.208 4.548 4.340 -0.000 0.000 0.284 246 L C -0.553 176.269 176.870 -0.080 0.000 1.089 246 L CA -0.081 54.738 54.840 -0.035 0.000 0.836 246 L CB 0.163 42.218 42.059 -0.008 0.000 1.184 246 L HN 0.099 nan 8.230 nan 0.000 0.444 247 N N 1.539 120.166 118.700 -0.122 0.000 2.367 247 N HA 0.403 5.143 4.740 -0.000 0.000 0.278 247 N C 0.201 175.656 175.510 -0.091 0.000 1.117 247 N CA 0.360 53.344 53.050 -0.109 0.000 0.867 247 N CB 2.139 40.537 38.487 -0.148 0.000 1.649 247 N HN 0.563 nan 8.380 nan 0.000 0.479 248 G N 1.050 109.817 108.800 -0.055 0.000 2.153 248 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.252 248 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.252 248 G C -0.089 174.800 174.900 -0.019 0.000 0.994 248 G CA 0.957 46.035 45.100 -0.036 0.000 0.698 248 G HN 0.771 nan 8.290 nan 0.000 0.521 249 E N -0.650 119.541 120.200 -0.015 0.000 2.299 249 E HA 0.696 5.046 4.350 -0.000 0.000 0.265 249 E C -0.349 176.265 176.600 0.024 0.000 0.911 249 E CA -0.812 55.589 56.400 0.002 0.000 0.789 249 E CB 2.101 31.794 29.700 -0.011 0.000 1.246 249 E HN 0.398 nan 8.360 nan 0.000 0.427 250 V N 4.354 124.299 119.914 0.051 0.000 2.417 250 V HA 0.454 4.574 4.120 -0.000 0.000 0.291 250 V C -0.134 176.002 176.094 0.069 0.000 1.024 250 V CA -0.572 61.780 62.300 0.088 0.000 0.861 250 V CB 1.086 33.019 31.823 0.184 0.000 0.985 250 V HN 0.622 nan 8.190 nan 0.000 0.436 251 I N 5.160 125.768 120.570 0.063 0.000 2.362 251 I HA 0.475 4.645 4.170 -0.000 0.000 0.289 251 I C 0.372 176.538 176.117 0.082 0.000 0.994 251 I CA -0.582 60.747 61.300 0.049 0.000 1.158 251 I CB 1.408 39.424 38.000 0.027 0.000 1.315 251 I HN 0.497 nan 8.210 nan 0.000 0.451 252 R N 5.183 125.727 120.500 0.074 0.000 2.389 252 R HA 0.371 4.711 4.340 -0.000 0.000 0.295 252 R C -0.795 175.573 176.300 0.114 0.000 1.075 252 R CA -0.519 55.645 56.100 0.107 0.000 1.005 252 R CB 0.780 31.117 30.300 0.061 0.000 0.987 252 R HN 0.351 nan 8.270 nan 0.000 0.452 253 L N 4.480 125.805 121.223 0.170 0.000 2.417 253 L HA 0.283 4.623 4.340 -0.000 0.000 0.259 253 L C -0.902 176.137 176.870 0.283 0.000 1.023 253 L CA 0.080 55.050 54.840 0.217 0.000 0.901 253 L CB 0.960 43.171 42.059 0.254 0.000 1.227 253 L HN 0.760 nan 8.230 nan 0.000 0.454 254 D N 1.380 121.878 120.400 0.163 0.000 2.557 254 D HA 0.171 4.811 4.640 -0.000 0.000 0.317 254 D C 0.976 177.291 176.300 0.025 0.000 1.403 254 D CA 0.359 54.429 54.000 0.116 0.000 0.886 254 D CB -0.244 40.633 40.800 0.128 0.000 1.363 254 D HN 0.614 nan 8.370 nan 0.000 0.458 255 G N 0.833 109.634 108.800 0.002 0.000 2.187 255 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.261 255 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.261 255 G C 1.127 176.032 174.900 0.009 0.000 1.000 255 G CA 1.160 46.240 45.100 -0.034 0.000 0.718 255 G HN 1.524 nan 8.290 nan 0.000 0.519 256 A N -2.291 120.546 122.820 0.028 0.000 2.952 256 A HA -0.241 4.078 4.320 -0.000 0.000 0.252 256 A C 0.921 178.520 177.584 0.024 0.000 1.323 256 A CA 1.501 53.557 52.037 0.032 0.000 0.957 256 A CB -1.965 17.062 19.000 0.044 0.000 1.130 256 A HN 1.992 nan 8.150 nan 0.000 0.799 257 I N 0.411 120.993 120.570 0.020 0.000 2.813 257 I HA 0.256 4.426 4.170 -0.000 0.000 0.287 257 I C 0.363 176.499 176.117 0.032 0.000 1.196 257 I CA 0.097 61.406 61.300 0.016 0.000 1.421 257 I CB 0.257 38.261 38.000 0.007 0.000 1.365 257 I HN 0.332 nan 8.210 nan 0.000 0.591 258 R N 8.204 128.721 120.500 0.029 0.000 2.483 258 R HA 0.417 4.756 4.340 -0.000 0.000 0.303 258 R C -1.065 175.261 176.300 0.042 0.000 0.987 258 R CA -0.694 55.431 56.100 0.043 0.000 0.881 258 R CB 1.720 32.041 30.300 0.035 0.000 1.177 258 R HN 0.663 nan 8.270 nan 0.000 0.451 259 M N 2.775 122.410 119.600 0.059 0.000 2.200 259 M HA 0.166 4.646 4.480 -0.000 0.000 0.355 259 M C 0.747 177.079 176.300 0.055 0.000 1.283 259 M CA -0.020 55.311 55.300 0.052 0.000 1.124 259 M CB 0.679 33.319 32.600 0.067 0.000 1.625 259 M HN 0.135 nan 8.290 nan 0.000 0.463 260 Q N 2.880 122.709 119.800 0.049 0.000 2.316 260 Q HA 0.224 4.563 4.340 -0.000 0.000 0.215 260 Q C -1.521 174.517 176.000 0.064 0.000 1.020 260 Q CA -1.348 54.489 55.803 0.055 0.000 0.970 260 Q CB 0.114 28.886 28.738 0.056 0.000 1.187 260 Q HN 0.393 nan 8.270 nan 0.000 0.546 261 P HA -0.126 nan 4.420 nan 0.000 0.216 261 P C 0.218 177.558 177.300 0.066 0.000 1.150 261 P CA 1.646 64.783 63.100 0.062 0.000 0.837 261 P CB 0.073 31.806 31.700 0.054 0.000 0.786 262 G N -1.859 106.986 108.800 0.075 0.000 2.645 262 G HA2 0.146 4.106 3.960 -0.000 0.000 0.239 262 G HA3 0.146 4.106 3.960 -0.000 0.000 0.239 262 G C -0.008 174.926 174.900 0.056 0.000 1.331 262 G CA -0.281 44.867 45.100 0.082 0.000 0.890 262 G HN 0.620 nan 8.290 nan 0.000 0.572 263 S N 0.000 115.727 115.700 0.045 0.000 2.498 263 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 263 S CA 0.000 58.215 58.200 0.025 0.000 1.107 263 S CB 0.000 63.205 63.200 0.009 0.000 0.593 263 S HN 0.000 nan 8.310 nan 0.000 0.517