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 1og0_1_G DATA FIRST_RESID 19 DATA SEQUENCE AEEDVRILGY DPLASPALLQ VQIPATPTSL ETAKRGRREA IDIITGKDDR DATA SEQUENCE VLVIVGPCSI HDLEAAQEYA LRLKKLSDEL KGDLSIIMRA YLEKPXXXXX DATA SEQUENCE WKGLINDPDV NNTFNINKGL QSARQLFVNL TNIGLPIGSE MLDTISPQYL DATA SEQUENCE ADLVSFGAIG ARTTESQLHR ELASGLSFPV GFKNGTDGTL NVAVDACQAA DATA SEQUENCE AHSHHFMSVT KHGVAAITTT KGNEHCFVIL RGGKKGTNYD AKSVAEAKAQ DATA SEQUENCE LPAGSNGLMI DYSHGNSNKD FRNQPKVNDV VCEQIANGEN AITGVMIESN DATA SEQUENCE INEGNQXIPA EXXAGLKYGV SITDACIGWE TTEDVLRKLA AAVRQRREVN DATA SEQUENCE K 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 19 A HA 0.000 nan 4.320 nan 0.000 0.244 19 A C 0.000 177.587 177.584 0.006 0.000 1.274 19 A CA 0.000 52.039 52.037 0.004 0.000 0.836 19 A CB 0.000 19.003 19.000 0.005 0.000 0.831 20 E N 1.635 121.839 120.200 0.006 0.000 2.916 20 E HA 0.360 4.710 4.350 -0.000 0.000 0.217 20 E C -0.656 175.950 176.600 0.010 0.000 1.100 20 E CA -0.091 56.313 56.400 0.007 0.000 0.891 20 E CB 0.383 30.085 29.700 0.004 0.000 1.311 20 E HN 0.640 nan 8.360 nan 0.000 0.421 21 E N 1.291 121.500 120.200 0.015 0.000 2.249 21 E HA 0.172 4.521 4.350 -0.000 0.000 0.263 21 E C -0.506 176.112 176.600 0.029 0.000 0.950 21 E CA -0.825 55.589 56.400 0.023 0.000 0.827 21 E CB 1.093 30.811 29.700 0.030 0.000 1.220 21 E HN 0.333 nan 8.360 nan 0.000 0.411 22 D N 0.016 120.437 120.400 0.037 0.000 2.882 22 D HA -0.181 4.459 4.640 -0.000 0.000 0.229 22 D C 1.058 177.362 176.300 0.008 0.000 1.167 22 D CA 1.043 55.064 54.000 0.035 0.000 0.759 22 D CB -1.483 39.370 40.800 0.087 0.000 1.088 22 D HN 0.320 nan 8.370 nan 0.000 0.425 23 V N -2.682 117.233 119.914 0.001 0.000 2.759 23 V HA -0.090 4.030 4.120 -0.000 0.000 0.256 23 V C 1.696 177.777 176.094 -0.022 0.000 1.080 23 V CA 1.357 63.653 62.300 -0.008 0.000 1.101 23 V CB -0.079 31.740 31.823 -0.006 0.000 0.698 23 V HN 0.251 nan 8.190 nan 0.000 0.477 24 R N 0.033 120.515 120.500 -0.030 0.000 2.468 24 R HA 0.427 4.767 4.340 -0.000 0.000 0.280 24 R C -0.339 175.915 176.300 -0.077 0.000 0.963 24 R CA -0.259 55.812 56.100 -0.048 0.000 1.083 24 R CB 0.587 30.862 30.300 -0.043 0.000 1.200 24 R HN 0.372 nan 8.270 nan 0.000 0.541 25 I N 2.232 122.752 120.570 -0.083 0.000 2.307 25 I HA 0.083 4.253 4.170 -0.000 0.000 0.287 25 I C 1.379 177.412 176.117 -0.140 0.000 1.054 25 I CA -0.217 60.991 61.300 -0.153 0.000 1.218 25 I CB 1.232 39.124 38.000 -0.180 0.000 1.398 25 I HN 0.080 nan 8.210 nan 0.000 0.475 26 L N 5.250 126.383 121.223 -0.150 0.000 2.275 26 L HA 0.078 4.418 4.340 -0.000 0.000 0.215 26 L C 1.047 177.855 176.870 -0.104 0.000 1.119 26 L CA 0.464 55.238 54.840 -0.111 0.000 0.790 26 L CB -0.341 41.651 42.059 -0.113 0.000 0.919 26 L HN 0.828 nan 8.230 nan 0.000 0.443 27 G N -2.111 106.580 108.800 -0.182 0.000 2.352 27 G HA2 0.185 4.145 3.960 -0.000 0.000 0.305 27 G HA3 0.185 4.145 3.960 -0.000 0.000 0.305 27 G C -1.751 173.017 174.900 -0.220 0.000 1.537 27 G CA -0.923 44.110 45.100 -0.111 0.000 0.959 27 G HN -0.182 nan 8.290 nan 0.000 0.668 28 Y N 0.222 120.510 120.300 -0.020 0.000 2.453 28 Y HA 0.705 5.255 4.550 -0.000 0.000 0.326 28 Y C 0.273 176.165 175.900 -0.012 0.000 1.186 28 Y CA -0.603 57.487 58.100 -0.017 0.000 1.200 28 Y CB 1.890 40.343 38.460 -0.011 0.000 1.247 28 Y HN 0.389 nan 8.280 nan 0.000 0.482 29 D N 1.565 122.052 120.400 0.146 0.000 2.738 29 D HA 0.291 4.931 4.640 -0.000 0.000 0.237 29 D C -2.546 173.800 176.300 0.077 0.000 1.123 29 D CA -1.310 52.740 54.000 0.082 0.000 0.856 29 D CB 1.813 42.638 40.800 0.041 0.000 1.552 29 D HN 0.328 nan 8.370 nan 0.000 0.480 30 P HA 0.176 nan 4.420 nan 0.000 0.268 30 P C -0.867 176.459 177.300 0.044 0.000 1.204 30 P CA -0.441 62.688 63.100 0.047 0.000 0.768 30 P CB 0.891 32.613 31.700 0.037 0.000 0.842 31 L N 2.726 123.980 121.223 0.052 0.000 2.376 31 L HA 0.609 4.949 4.340 -0.000 0.000 0.275 31 L C -0.244 176.675 176.870 0.083 0.000 0.987 31 L CA -0.852 54.020 54.840 0.053 0.000 0.828 31 L CB 1.555 43.648 42.059 0.058 0.000 1.249 31 L HN 0.581 nan 8.230 nan 0.000 0.409 32 A N 3.405 126.274 122.820 0.081 0.000 2.540 32 A HA 0.444 4.764 4.320 -0.000 0.000 0.239 32 A C 0.599 178.309 177.584 0.209 0.000 1.061 32 A CA 0.541 52.647 52.037 0.114 0.000 0.758 32 A CB -0.297 18.762 19.000 0.098 0.000 0.991 32 A HN 0.990 nan 8.150 nan 0.000 0.502 33 S N 2.734 118.522 115.700 0.148 0.000 2.600 33 S HA 0.356 4.826 4.470 -0.000 0.000 0.265 33 S C -1.868 172.724 174.600 -0.012 0.000 1.325 33 S CA -0.667 57.592 58.200 0.099 0.000 1.002 33 S CB 0.510 63.731 63.200 0.034 0.000 0.921 33 S HN 0.439 nan 8.310 nan 0.000 0.554 34 P HA -0.062 nan 4.420 nan 0.000 0.214 34 P C 1.754 178.870 177.300 -0.306 0.000 1.163 34 P CA 2.106 64.751 63.100 -0.759 0.000 0.883 34 P CB -0.341 30.830 31.700 -0.882 0.000 0.788 35 A N -0.674 121.969 122.820 -0.296 0.000 1.903 35 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 35 A C 2.191 179.705 177.584 -0.118 0.000 1.191 35 A CA 1.935 53.821 52.037 -0.251 0.000 0.638 35 A CB -1.783 16.936 19.000 -0.468 0.000 0.823 35 A HN 0.174 nan 8.150 nan 0.000 0.451 36 L N -0.894 120.293 121.223 -0.061 0.000 2.017 36 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 36 L C 2.207 179.090 176.870 0.021 0.000 1.073 36 L CA 1.586 56.430 54.840 0.006 0.000 0.745 36 L CB -0.461 41.624 42.059 0.043 0.000 0.894 36 L HN 0.333 nan 8.230 nan 0.000 0.432 37 L N -0.384 120.868 121.223 0.048 0.000 2.046 37 L HA -0.231 4.108 4.340 -0.000 0.000 0.208 37 L C 2.487 179.381 176.870 0.040 0.000 1.077 37 L CA 1.802 56.690 54.840 0.080 0.000 0.747 37 L CB -1.007 41.176 42.059 0.207 0.000 0.896 37 L HN 0.530 nan 8.230 nan 0.000 0.432 38 Q N -1.544 118.258 119.800 0.003 0.000 2.364 38 Q HA -0.134 4.206 4.340 -0.000 0.000 0.209 38 Q C 2.062 178.062 176.000 -0.001 0.000 0.977 38 Q CA 0.898 56.698 55.803 -0.006 0.000 0.885 38 Q CB 0.205 28.918 28.738 -0.042 0.000 0.941 38 Q HN 0.387 nan 8.270 nan 0.000 0.464 39 V N 0.013 119.927 119.914 -0.001 0.000 2.575 39 V HA -0.167 3.953 4.120 -0.000 0.000 0.242 39 V C 1.955 178.058 176.094 0.014 0.000 1.045 39 V CA 1.159 63.462 62.300 0.005 0.000 1.065 39 V CB -0.242 31.585 31.823 0.005 0.000 0.717 39 V HN 0.296 nan 8.190 nan 0.000 0.467 40 Q N 0.047 119.858 119.800 0.019 0.000 2.061 40 Q HA -0.053 4.287 4.340 -0.000 0.000 0.204 40 Q C 0.639 176.652 176.000 0.021 0.000 0.984 40 Q CA 1.373 57.189 55.803 0.021 0.000 0.846 40 Q CB 0.018 28.771 28.738 0.026 0.000 0.902 40 Q HN 0.502 nan 8.270 nan 0.000 0.421 41 I N 2.393 122.977 120.570 0.024 0.000 2.557 41 I HA 0.243 4.413 4.170 -0.000 0.000 0.277 41 I C -2.265 173.869 176.117 0.028 0.000 1.106 41 I CA -2.107 59.208 61.300 0.026 0.000 1.180 41 I CB 0.932 38.947 38.000 0.025 0.000 1.392 41 I HN -0.040 nan 8.210 nan 0.000 0.506 42 P HA 0.157 nan 4.420 nan 0.000 0.272 42 P C -0.455 176.865 177.300 0.033 0.000 1.223 42 P CA -0.250 62.865 63.100 0.025 0.000 0.784 42 P CB 1.417 33.129 31.700 0.020 0.000 0.923 43 A N 2.221 125.062 122.820 0.035 0.000 2.289 43 A HA 0.491 4.810 4.320 -0.000 0.000 0.298 43 A C 0.858 178.463 177.584 0.035 0.000 1.208 43 A CA -0.319 51.744 52.037 0.043 0.000 0.845 43 A CB -0.393 18.637 19.000 0.051 0.000 1.125 43 A HN 0.638 nan 8.150 nan 0.000 0.517 44 T N 1.045 115.620 114.554 0.035 0.000 2.856 44 T HA 0.287 4.637 4.350 -0.000 0.000 0.306 44 T C -1.736 172.981 174.700 0.028 0.000 1.062 44 T CA -0.928 61.189 62.100 0.028 0.000 1.083 44 T CB 0.429 69.313 68.868 0.026 0.000 0.984 44 T HN 0.327 nan 8.240 nan 0.000 0.542 45 P HA -0.063 nan 4.420 nan 0.000 0.218 45 P C 1.606 178.921 177.300 0.024 0.000 1.148 45 P CA 1.074 64.188 63.100 0.023 0.000 0.822 45 P CB -0.184 31.528 31.700 0.019 0.000 0.784 46 T N -1.073 113.495 114.554 0.023 0.000 2.674 46 T HA -0.116 4.234 4.350 -0.000 0.000 0.265 46 T C 1.992 176.707 174.700 0.025 0.000 1.039 46 T CA 1.757 63.870 62.100 0.022 0.000 1.150 46 T CB -0.975 67.905 68.868 0.019 0.000 0.864 46 T HN 0.083 nan 8.240 nan 0.000 0.427 47 S N 1.420 117.138 115.700 0.030 0.000 2.365 47 S HA -0.048 4.422 4.470 -0.000 0.000 0.225 47 S C 2.028 176.651 174.600 0.038 0.000 1.039 47 S CA 1.080 59.302 58.200 0.036 0.000 1.033 47 S CB -0.557 62.671 63.200 0.047 0.000 0.887 47 S HN 0.362 nan 8.310 nan 0.000 0.447 48 L N 0.791 122.038 121.223 0.040 0.000 2.141 48 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 48 L C 2.663 179.557 176.870 0.040 0.000 1.094 48 L CA 1.103 55.969 54.840 0.043 0.000 0.763 48 L CB -0.449 41.634 42.059 0.040 0.000 0.908 48 L HN 0.254 nan 8.230 nan 0.000 0.437 49 E N 0.178 120.398 120.200 0.033 0.000 2.076 49 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 49 E C 2.056 178.673 176.600 0.029 0.000 0.979 49 E CA 1.582 58.000 56.400 0.030 0.000 0.807 49 E CB -0.177 29.537 29.700 0.024 0.000 0.761 49 E HN 0.217 nan 8.360 nan 0.000 0.454 50 T N 0.555 115.124 114.554 0.024 0.000 2.684 50 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 50 T C 1.808 176.520 174.700 0.020 0.000 1.036 50 T CA 1.816 63.927 62.100 0.018 0.000 1.148 50 T CB -0.572 68.303 68.868 0.013 0.000 0.863 50 T HN 0.341 nan 8.240 nan 0.000 0.436 51 A N 1.644 124.480 122.820 0.026 0.000 1.902 51 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 51 A C 2.266 179.882 177.584 0.055 0.000 1.181 51 A CA 1.650 53.706 52.037 0.031 0.000 0.623 51 A CB -0.427 18.600 19.000 0.046 0.000 0.818 51 A HN 0.485 nan 8.150 nan 0.000 0.443 52 K N -0.908 119.527 120.400 0.058 0.000 2.057 52 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 52 K C 2.385 179.019 176.600 0.058 0.000 1.050 52 K CA 1.342 57.669 56.287 0.068 0.000 0.935 52 K CB -0.171 32.364 32.500 0.058 0.000 0.715 52 K HN 0.465 nan 8.250 nan 0.000 0.439 53 R N 0.755 121.280 120.500 0.041 0.000 2.070 53 R HA -0.134 4.206 4.340 -0.000 0.000 0.233 53 R C 2.390 178.709 176.300 0.031 0.000 1.137 53 R CA 1.811 57.930 56.100 0.031 0.000 0.945 53 R CB -0.619 29.694 30.300 0.021 0.000 0.845 53 R HN 0.302 nan 8.270 nan 0.000 0.430 54 G N 0.685 109.502 108.800 0.029 0.000 2.469 54 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.219 54 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.219 54 G C 1.406 176.337 174.900 0.052 0.000 1.150 54 G CA 0.974 46.090 45.100 0.028 0.000 0.763 54 G HN 0.364 nan 8.290 nan 0.000 0.561 55 R N -0.162 120.388 120.500 0.083 0.000 2.075 55 R HA 0.054 4.394 4.340 -0.000 0.000 0.232 55 R C 2.802 179.152 176.300 0.083 0.000 1.126 55 R CA 0.982 57.158 56.100 0.127 0.000 0.963 55 R CB -0.310 30.097 30.300 0.179 0.000 0.858 55 R HN 0.270 nan 8.270 nan 0.000 0.435 56 R N 0.980 121.515 120.500 0.060 0.000 2.070 56 R HA -0.146 4.194 4.340 -0.000 0.000 0.233 56 R C 2.214 178.515 176.300 0.002 0.000 1.137 56 R CA 1.654 57.774 56.100 0.032 0.000 0.945 56 R CB -0.211 30.108 30.300 0.032 0.000 0.845 56 R HN 0.365 nan 8.270 nan 0.000 0.430 57 E N 0.291 120.493 120.200 0.002 0.000 2.058 57 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 57 E C 2.050 178.628 176.600 -0.037 0.000 0.997 57 E CA 1.223 57.612 56.400 -0.017 0.000 0.801 57 E CB -0.135 29.556 29.700 -0.014 0.000 0.746 57 E HN 0.362 nan 8.360 nan 0.000 0.450 58 A N 1.230 124.038 122.820 -0.021 0.000 1.902 58 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 58 A C 2.183 179.719 177.584 -0.079 0.000 1.181 58 A CA 1.164 53.178 52.037 -0.037 0.000 0.623 58 A CB -0.628 18.401 19.000 0.048 0.000 0.818 58 A HN 0.148 nan 8.150 nan 0.000 0.443 59 I N -0.075 120.442 120.570 -0.089 0.000 2.179 59 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 59 I C 1.908 177.916 176.117 -0.182 0.000 1.088 59 I CA 1.600 62.758 61.300 -0.237 0.000 1.357 59 I CB -0.543 37.281 38.000 -0.294 0.000 1.051 59 I HN 0.277 nan 8.210 nan 0.000 0.409 60 D N 0.976 121.313 120.400 -0.105 0.000 2.117 60 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 60 D C 2.255 178.509 176.300 -0.077 0.000 0.987 60 D CA 1.401 55.357 54.000 -0.072 0.000 0.829 60 D CB -0.178 40.596 40.800 -0.044 0.000 0.961 60 D HN 0.362 nan 8.370 nan 0.000 0.460 61 I N 1.265 121.780 120.570 -0.091 0.000 2.202 61 I HA -0.194 3.976 4.170 -0.000 0.000 0.242 61 I C 2.493 178.534 176.117 -0.127 0.000 1.091 61 I CA 0.790 62.029 61.300 -0.102 0.000 1.368 61 I CB -0.299 37.631 38.000 -0.116 0.000 1.058 61 I HN 0.014 nan 8.210 nan 0.000 0.410 62 I N -1.039 119.428 120.570 -0.171 0.000 3.001 62 I HA -0.110 4.060 4.170 -0.000 0.000 0.268 62 I C 1.987 178.052 176.117 -0.087 0.000 1.267 62 I CA 1.375 62.561 61.300 -0.190 0.000 1.472 62 I CB -0.582 37.240 38.000 -0.297 0.000 1.089 62 I HN 0.187 nan 8.210 nan 0.000 0.468 63 T N -2.884 111.626 114.554 -0.073 0.000 3.069 63 T HA 0.502 4.852 4.350 -0.000 0.000 0.252 63 T C 1.500 176.191 174.700 -0.014 0.000 1.053 63 T CA 0.315 62.401 62.100 -0.024 0.000 0.964 63 T CB 0.544 69.398 68.868 -0.023 0.000 1.005 63 T HN 0.643 nan 8.240 nan 0.000 0.532 64 G N 1.857 110.640 108.800 -0.030 0.000 2.194 64 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.236 64 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.236 64 G C 0.842 175.732 174.900 -0.018 0.000 0.987 64 G CA 0.263 45.352 45.100 -0.019 0.000 0.635 64 G HN 0.527 nan 8.290 nan 0.000 0.520 65 K N -0.036 120.351 120.400 -0.022 0.000 2.365 65 K HA 0.120 4.440 4.320 -0.000 0.000 0.199 65 K C 0.343 176.931 176.600 -0.020 0.000 1.045 65 K CA 0.990 57.267 56.287 -0.016 0.000 0.962 65 K CB 0.141 32.632 32.500 -0.015 0.000 0.759 65 K HN 0.392 nan 8.250 nan 0.000 0.469 66 D N 0.114 120.497 120.400 -0.029 0.000 2.780 66 D HA 0.019 4.659 4.640 -0.000 0.000 0.242 66 D C -0.655 175.627 176.300 -0.031 0.000 1.135 66 D CA -0.757 53.226 54.000 -0.028 0.000 0.859 66 D CB 1.530 42.310 40.800 -0.033 0.000 1.530 66 D HN -0.025 nan 8.370 nan 0.000 0.493 67 D N 1.556 121.942 120.400 -0.024 0.000 2.328 67 D HA 0.037 4.677 4.640 -0.000 0.000 0.226 67 D C 0.400 176.685 176.300 -0.026 0.000 1.066 67 D CA 0.040 54.027 54.000 -0.022 0.000 0.861 67 D CB 0.064 40.855 40.800 -0.015 0.000 0.912 67 D HN 0.094 nan 8.370 nan 0.000 0.521 68 R N -0.235 120.246 120.500 -0.032 0.000 2.652 68 R HA 0.525 4.865 4.340 -0.000 0.000 0.271 68 R C -0.530 175.741 176.300 -0.048 0.000 1.129 68 R CA -0.729 55.350 56.100 -0.035 0.000 1.200 68 R CB 1.151 31.430 30.300 -0.035 0.000 1.146 68 R HN -0.052 nan 8.270 nan 0.000 0.581 69 V N 2.494 122.378 119.914 -0.050 0.000 2.417 69 V HA 0.156 4.276 4.120 -0.000 0.000 0.291 69 V C -0.453 175.587 176.094 -0.090 0.000 1.024 69 V CA -0.807 61.453 62.300 -0.067 0.000 0.861 69 V CB 1.533 33.328 31.823 -0.047 0.000 0.985 69 V HN 0.425 nan 8.190 nan 0.000 0.436 70 L N 7.310 128.455 121.223 -0.130 0.000 2.361 70 L HA 0.428 4.768 4.340 -0.000 0.000 0.278 70 L C -0.297 176.469 176.870 -0.174 0.000 1.113 70 L CA 0.674 55.419 54.840 -0.159 0.000 0.849 70 L CB 0.999 42.925 42.059 -0.221 0.000 1.155 70 L HN 0.445 nan 8.230 nan 0.000 0.452 71 V N 7.134 126.957 119.914 -0.153 0.000 2.378 71 V HA 0.380 4.499 4.120 -0.000 0.000 0.288 71 V C -0.107 175.887 176.094 -0.166 0.000 1.016 71 V CA -0.597 61.608 62.300 -0.157 0.000 0.840 71 V CB 1.424 33.187 31.823 -0.099 0.000 0.994 71 V HN 0.504 nan 8.190 nan 0.000 0.431 72 I N 6.078 126.517 120.570 -0.219 0.000 2.310 72 I HA 0.421 4.590 4.170 -0.000 0.000 0.287 72 I C -0.088 175.963 176.117 -0.109 0.000 1.073 72 I CA -0.128 61.055 61.300 -0.195 0.000 1.216 72 I CB 1.042 38.848 38.000 -0.323 0.000 1.415 72 I HN 0.368 nan 8.210 nan 0.000 0.480 73 V N 5.690 125.583 119.914 -0.035 0.000 2.823 73 V HA 1.036 5.156 4.120 -0.000 0.000 0.312 73 V C -0.024 176.116 176.094 0.076 0.000 1.072 73 V CA 0.150 62.462 62.300 0.021 0.000 0.937 73 V CB 1.889 33.760 31.823 0.080 0.000 1.013 73 V HN 0.972 nan 8.190 nan 0.000 0.430 74 G N 5.035 113.851 108.800 0.027 0.000 2.356 74 G HA2 0.272 4.232 3.960 -0.000 0.000 0.300 74 G HA3 0.272 4.232 3.960 -0.000 0.000 0.300 74 G C -3.509 171.233 174.900 -0.263 0.000 1.331 74 G CA -0.581 44.428 45.100 -0.152 0.000 0.905 74 G HN 0.681 nan 8.290 nan 0.000 0.587 75 P HA 0.155 nan 4.420 nan 0.000 0.269 75 P C 1.250 178.445 177.300 -0.175 0.000 1.211 75 P CA 0.114 63.050 63.100 -0.273 0.000 0.781 75 P CB 0.765 32.300 31.700 -0.276 0.000 0.877 76 C N 1.215 120.443 119.300 -0.119 0.000 2.446 76 C HA 0.007 4.467 4.460 -0.000 0.000 0.277 76 C C 0.839 175.841 174.990 0.019 0.000 1.275 76 C CA 1.656 60.624 59.018 -0.084 0.000 1.727 76 C CB -1.400 26.332 27.740 -0.013 0.000 2.010 76 C HN 0.744 nan 8.230 nan 0.000 0.486 77 S N -0.039 115.727 115.700 0.110 0.000 2.537 77 S HA 0.637 5.107 4.470 -0.000 0.000 0.271 77 S C -1.260 173.492 174.600 0.253 0.000 1.148 77 S CA -0.774 57.593 58.200 0.279 0.000 0.868 77 S CB 0.905 64.373 63.200 0.446 0.000 1.115 77 S HN 0.196 nan 8.310 nan 0.000 0.461 78 I N 4.290 125.038 120.570 0.297 0.000 2.331 78 I HA 0.369 4.539 4.170 -0.000 0.000 0.292 78 I C 1.009 177.288 176.117 0.271 0.000 0.998 78 I CA -0.323 61.082 61.300 0.174 0.000 1.267 78 I CB 0.704 38.779 38.000 0.125 0.000 1.386 78 I HN 1.093 nan 8.210 nan 0.000 0.476 79 H N 2.568 121.576 119.070 -0.103 0.000 3.398 79 H HA 0.303 4.859 4.556 -0.000 0.000 0.260 79 H C -0.779 174.442 175.328 -0.178 0.000 1.189 79 H CA -0.263 55.633 56.048 -0.255 0.000 1.145 79 H CB 1.223 30.380 29.762 -1.008 0.000 1.599 79 H HN 0.513 nan 8.280 nan 0.000 0.615 80 D N 1.309 121.312 120.400 -0.661 0.000 2.476 80 D HA 0.150 4.790 4.640 -0.000 0.000 0.251 80 D C 0.497 176.638 176.300 -0.265 0.000 1.291 80 D CA -0.529 53.173 54.000 -0.496 0.000 0.939 80 D CB 1.754 42.120 40.800 -0.724 0.000 1.221 80 D HN 0.005 nan 8.370 nan 0.000 0.567 81 L N 3.716 124.862 121.223 -0.129 0.000 2.201 81 L HA -0.012 4.328 4.340 -0.000 0.000 0.212 81 L C 2.687 179.525 176.870 -0.055 0.000 1.105 81 L CA 2.200 57.004 54.840 -0.060 0.000 0.775 81 L CB -0.631 41.420 42.059 -0.015 0.000 0.913 81 L HN 0.653 nan 8.230 nan 0.000 0.440 82 E N -0.161 120.005 120.200 -0.057 0.000 2.015 82 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 82 E C 2.361 178.951 176.600 -0.017 0.000 0.991 82 E CA 1.348 57.744 56.400 -0.007 0.000 0.802 82 E CB -1.117 28.608 29.700 0.041 0.000 0.759 82 E HN 0.491 nan 8.360 nan 0.000 0.447 83 A N 0.923 123.666 122.820 -0.128 0.000 1.940 83 A HA 0.203 4.523 4.320 -0.000 0.000 0.219 83 A C 2.789 180.270 177.584 -0.171 0.000 1.176 83 A CA 2.603 54.473 52.037 -0.277 0.000 0.631 83 A CB -0.719 17.869 19.000 -0.686 0.000 0.814 83 A HN 1.040 nan 8.150 nan 0.000 0.446 84 A N -1.374 121.351 122.820 -0.159 0.000 1.969 84 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 84 A C 2.113 179.688 177.584 -0.015 0.000 1.169 84 A CA 1.957 53.933 52.037 -0.101 0.000 0.635 84 A CB -0.365 18.582 19.000 -0.088 0.000 0.810 84 A HN 0.508 nan 8.150 nan 0.000 0.445 85 Q N -0.060 119.732 119.800 -0.014 0.000 2.123 85 Q HA -0.097 4.243 4.340 -0.000 0.000 0.199 85 Q C 1.920 177.917 176.000 -0.004 0.000 0.966 85 Q CA 1.899 57.704 55.803 0.003 0.000 0.845 85 Q CB -0.285 28.456 28.738 0.005 0.000 0.907 85 Q HN 0.760 nan 8.270 nan 0.000 0.439 86 E N -1.302 118.898 120.200 -0.000 0.000 2.051 86 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 86 E C 1.713 178.246 176.600 -0.111 0.000 0.991 86 E CA 1.109 57.493 56.400 -0.027 0.000 0.799 86 E CB -0.274 29.450 29.700 0.040 0.000 0.748 86 E HN 0.498 nan 8.360 nan 0.000 0.449 87 Y N 0.783 120.943 120.300 -0.233 0.000 2.165 87 Y HA -0.237 4.313 4.550 -0.000 0.000 0.286 87 Y C 2.050 177.762 175.900 -0.312 0.000 1.155 87 Y CA 1.809 59.694 58.100 -0.359 0.000 1.164 87 Y CB -0.553 37.740 38.460 -0.278 0.000 0.978 87 Y HN 0.135 nan 8.280 nan 0.000 0.513 88 A N 0.247 123.103 122.820 0.059 0.000 1.908 88 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 88 A C 2.154 179.684 177.584 -0.090 0.000 1.181 88 A CA 1.800 53.850 52.037 0.022 0.000 0.627 88 A CB -1.036 17.987 19.000 0.038 0.000 0.818 88 A HN 0.467 nan 8.150 nan 0.000 0.445 89 L N -0.276 120.882 121.223 -0.108 0.000 2.012 89 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 89 L C 2.663 179.444 176.870 -0.148 0.000 1.073 89 L CA 1.970 56.750 54.840 -0.100 0.000 0.748 89 L CB -1.473 40.538 42.059 -0.080 0.000 0.891 89 L HN 0.451 nan 8.230 nan 0.000 0.431 90 R N -0.703 119.607 120.500 -0.316 0.000 2.070 90 R HA -0.201 4.139 4.340 -0.000 0.000 0.233 90 R C 2.126 178.319 176.300 -0.177 0.000 1.137 90 R CA 1.200 57.078 56.100 -0.370 0.000 0.945 90 R CB -0.680 28.953 30.300 -1.112 0.000 0.845 90 R HN 0.178 nan 8.270 nan 0.000 0.430 91 L N 1.596 122.587 121.223 -0.386 0.000 2.131 91 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 91 L C 2.140 179.030 176.870 0.032 0.000 1.092 91 L CA 1.784 56.595 54.840 -0.047 0.000 0.759 91 L CB -0.339 41.646 42.059 -0.123 0.000 0.903 91 L HN -0.075 nan 8.230 nan 0.000 0.435 92 K N -0.041 120.349 120.400 -0.017 0.000 2.057 92 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 92 K C 2.032 178.646 176.600 0.023 0.000 1.050 92 K CA 1.584 57.875 56.287 0.006 0.000 0.935 92 K CB -0.147 32.348 32.500 -0.008 0.000 0.715 92 K HN 0.278 nan 8.250 nan 0.000 0.439 93 K N 0.087 120.505 120.400 0.030 0.000 2.002 93 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 93 K C 1.999 178.633 176.600 0.056 0.000 1.048 93 K CA 1.516 57.829 56.287 0.043 0.000 0.930 93 K CB -0.474 32.059 32.500 0.055 0.000 0.714 93 K HN 0.131 nan 8.250 nan 0.000 0.438 94 L N 1.290 122.572 121.223 0.099 0.000 2.127 94 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 94 L C 2.297 179.193 176.870 0.043 0.000 1.089 94 L CA 1.707 56.592 54.840 0.075 0.000 0.757 94 L CB -0.757 41.370 42.059 0.112 0.000 0.899 94 L HN 0.042 nan 8.230 nan 0.000 0.434 95 S N -0.890 114.840 115.700 0.049 0.000 2.382 95 S HA -0.193 4.277 4.470 -0.000 0.000 0.228 95 S C 1.682 176.292 174.600 0.016 0.000 1.027 95 S CA 1.476 59.693 58.200 0.028 0.000 0.991 95 S CB -0.428 62.788 63.200 0.027 0.000 0.823 95 S HN 0.623 nan 8.310 nan 0.000 0.469 96 D N 0.746 121.157 120.400 0.017 0.000 2.144 96 D HA -0.090 4.550 4.640 -0.000 0.000 0.200 96 D C 1.939 178.243 176.300 0.006 0.000 0.978 96 D CA 0.936 54.943 54.000 0.011 0.000 0.833 96 D CB -0.347 40.460 40.800 0.012 0.000 0.961 96 D HN 0.639 nan 8.370 nan 0.000 0.470 97 E N 0.499 120.703 120.200 0.007 0.000 2.047 97 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 97 E C 1.909 178.506 176.600 -0.005 0.000 0.987 97 E CA 0.590 56.990 56.400 -0.000 0.000 0.799 97 E CB 0.059 29.757 29.700 -0.004 0.000 0.752 97 E HN 0.204 nan 8.360 nan 0.000 0.449 98 L N 1.216 122.436 121.223 -0.005 0.000 2.591 98 L HA 0.064 4.404 4.340 -0.000 0.000 0.228 98 L C 2.153 179.019 176.870 -0.008 0.000 1.133 98 L CA 0.116 54.951 54.840 -0.009 0.000 0.880 98 L CB -0.253 41.798 42.059 -0.012 0.000 1.033 98 L HN 0.108 nan 8.230 nan 0.000 0.450 99 K N 0.760 121.158 120.400 -0.004 0.000 2.189 99 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 99 K C 1.905 178.500 176.600 -0.008 0.000 1.046 99 K CA 1.786 58.070 56.287 -0.005 0.000 0.928 99 K CB -0.841 31.658 32.500 -0.002 0.000 0.720 99 K HN 0.254 nan 8.250 nan 0.000 0.458 100 G N 0.772 109.568 108.800 -0.008 0.000 2.471 100 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.219 100 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.219 100 G C 0.852 175.746 174.900 -0.011 0.000 1.125 100 G CA 0.954 46.049 45.100 -0.009 0.000 0.775 100 G HN 0.416 nan 8.290 nan 0.000 0.548 101 D N -0.805 119.587 120.400 -0.013 0.000 2.531 101 D HA 0.167 4.807 4.640 -0.000 0.000 0.263 101 D C 0.599 176.886 176.300 -0.020 0.000 1.057 101 D CA 0.147 54.138 54.000 -0.015 0.000 0.909 101 D CB 0.754 41.547 40.800 -0.013 0.000 1.236 101 D HN 0.204 nan 8.370 nan 0.000 0.494 102 L N 0.463 121.673 121.223 -0.021 0.000 2.362 102 L HA 0.401 4.741 4.340 -0.000 0.000 0.271 102 L C -0.022 176.829 176.870 -0.031 0.000 1.002 102 L CA -0.661 54.162 54.840 -0.030 0.000 0.818 102 L CB 2.626 44.669 42.059 -0.027 0.000 1.298 102 L HN -0.280 nan 8.230 nan 0.000 0.420 103 S N 2.980 118.653 115.700 -0.045 0.000 2.404 103 S HA 0.567 5.037 4.470 -0.000 0.000 0.309 103 S C -0.238 174.332 174.600 -0.050 0.000 1.076 103 S CA -0.465 57.709 58.200 -0.044 0.000 1.095 103 S CB -0.222 62.946 63.200 -0.055 0.000 0.972 103 S HN 0.362 nan 8.310 nan 0.000 0.484 104 I N 5.877 126.429 120.570 -0.029 0.000 2.365 104 I HA 0.436 4.606 4.170 -0.000 0.000 0.291 104 I C -0.243 175.863 176.117 -0.019 0.000 1.004 104 I CA -0.366 60.921 61.300 -0.022 0.000 1.311 104 I CB 1.133 39.138 38.000 0.009 0.000 1.401 104 I HN 0.437 nan 8.210 nan 0.000 0.491 105 I N 6.424 126.976 120.570 -0.031 0.000 2.499 105 I HA 0.324 4.494 4.170 -0.000 0.000 0.288 105 I C -0.187 175.931 176.117 0.001 0.000 1.048 105 I CA -0.579 60.707 61.300 -0.024 0.000 1.062 105 I CB 2.095 40.066 38.000 -0.048 0.000 1.238 105 I HN 0.588 nan 8.210 nan 0.000 0.426 106 M N 5.561 125.173 119.600 0.020 0.000 2.228 106 M HA 0.240 4.719 4.480 -0.000 0.000 0.351 106 M C 0.195 176.517 176.300 0.036 0.000 1.233 106 M CA -0.008 55.323 55.300 0.051 0.000 1.129 106 M CB 0.552 33.188 32.600 0.059 0.000 1.604 106 M HN 0.484 nan 8.290 nan 0.000 0.457 107 R N 3.705 124.230 120.500 0.042 0.000 2.429 107 R HA 0.316 4.656 4.340 -0.000 0.000 0.302 107 R C -0.878 175.499 176.300 0.129 0.000 1.268 107 R CA -0.141 56.018 56.100 0.099 0.000 1.090 107 R CB 0.023 30.292 30.300 -0.052 0.000 1.102 107 R HN 0.725 nan 8.270 nan 0.000 0.522 108 A N 5.072 127.989 122.820 0.162 0.000 2.880 108 A HA 0.231 4.551 4.320 -0.000 0.000 0.328 108 A C -1.080 176.695 177.584 0.317 0.000 1.440 108 A CA -0.410 51.706 52.037 0.131 0.000 1.068 108 A CB 0.023 18.942 19.000 -0.135 0.000 1.163 108 A HN 0.547 nan 8.150 nan 0.000 0.510 109 Y N 1.123 121.482 120.300 0.098 0.000 2.335 109 Y HA 0.332 4.882 4.550 -0.000 0.000 0.323 109 Y C 1.145 177.146 175.900 0.167 0.000 1.224 109 Y CA -1.005 57.174 58.100 0.131 0.000 1.241 109 Y CB 1.149 39.673 38.460 0.107 0.000 1.235 109 Y HN 0.409 nan 8.280 nan 0.000 0.492 110 L N 0.699 122.046 121.223 0.207 0.000 2.408 110 L HA 0.289 4.629 4.340 -0.000 0.000 0.215 110 L C 0.835 177.712 176.870 0.012 0.000 1.081 110 L CA 0.986 55.898 54.840 0.120 0.000 0.840 110 L CB -1.414 40.647 42.059 0.004 0.000 1.002 110 L HN 0.778 nan 8.230 nan 0.000 0.468 111 E N -0.192 120.036 120.200 0.046 0.000 2.422 111 E HA 0.505 4.855 4.350 -0.000 0.000 0.280 111 E C -1.067 175.581 176.600 0.081 0.000 1.091 111 E CA -0.752 55.621 56.400 -0.045 0.000 0.849 111 E CB 1.761 nan 29.700 nan 0.000 1.353 111 E HN -0.070 nan 8.360 nan 0.000 0.449 112 K N 0.621 121.060 120.400 0.066 0.000 2.399 112 K HA 0.722 5.042 4.320 -0.000 0.000 0.247 112 K C -1.705 174.909 176.600 0.024 0.000 1.036 112 K CA -0.708 55.628 56.287 0.082 0.000 0.977 112 K CB 0.586 33.148 32.500 0.104 0.000 1.272 112 K HN 0.668 nan 8.250 nan 0.000 0.501 120 K N 3.130 123.345 120.400 -0.309 0.000 2.633 120 K HA 0.299 4.619 4.320 -0.000 0.000 0.193 120 K C 1.017 177.239 176.600 -0.631 0.000 1.033 120 K CA 1.300 57.381 56.287 -0.343 0.000 0.980 120 K CB -0.301 32.122 32.500 -0.128 0.000 0.800 120 K HN 0.627 nan 8.250 nan 0.000 0.493 121 G N -0.484 107.466 108.800 -1.417 0.000 2.392 121 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.677 121 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.677 121 G C -0.309 173.893 174.900 -1.164 0.000 1.334 121 G CA -0.638 43.602 45.100 -1.434 0.000 0.961 121 G HN 0.035 nan 8.290 nan 0.000 0.616 122 L N 0.479 121.416 121.223 -0.478 0.000 2.044 122 L HA 0.300 4.640 4.340 -0.000 0.000 0.205 122 L C 2.726 179.571 176.870 -0.042 0.000 1.075 122 L CA 2.122 57.007 54.840 0.074 0.000 0.747 122 L CB -0.597 41.592 42.059 0.216 0.000 0.903 122 L HN 0.670 nan 8.230 nan 0.000 0.435 123 I N -0.227 120.269 120.570 -0.124 0.000 2.202 123 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 123 I C 1.807 177.853 176.117 -0.119 0.000 1.091 123 I CA 1.595 62.818 61.300 -0.128 0.000 1.368 123 I CB -0.474 37.432 38.000 -0.157 0.000 1.058 123 I HN 0.321 nan 8.210 nan 0.000 0.410 124 N N 0.081 118.689 118.700 -0.155 0.000 2.571 124 N HA -0.134 4.606 4.740 -0.000 0.000 0.189 124 N C -0.391 175.056 175.510 -0.105 0.000 1.154 124 N CA 0.762 53.750 53.050 -0.103 0.000 0.907 124 N CB 0.172 38.590 38.487 -0.115 0.000 0.977 124 N HN 0.267 nan 8.380 nan 0.000 0.449 125 D N -2.106 118.217 120.400 -0.129 0.000 3.496 125 D HA 0.031 4.671 4.640 -0.000 0.000 0.225 125 D C -2.343 174.008 176.300 0.084 0.000 1.490 125 D CA -0.640 53.307 54.000 -0.088 0.000 1.147 125 D CB 0.382 41.067 40.800 -0.190 0.000 1.335 125 D HN -0.021 nan 8.370 nan 0.000 0.720 126 P HA -0.061 nan 4.420 nan 0.000 0.229 126 P C 0.279 177.655 177.300 0.126 0.000 1.150 126 P CA 0.768 63.945 63.100 0.127 0.000 0.765 126 P CB 0.424 32.155 31.700 0.052 0.000 0.783 127 D N -0.274 120.182 120.400 0.092 0.000 2.369 127 D HA 0.046 4.686 4.640 -0.000 0.000 0.211 127 D C 0.559 176.899 176.300 0.067 0.000 1.077 127 D CA 0.140 54.174 54.000 0.057 0.000 0.842 127 D CB 0.279 41.088 40.800 0.014 0.000 0.947 127 D HN -0.008 nan 8.370 nan 0.000 0.509 128 V N 0.728 120.740 119.914 0.163 0.000 5.889 128 V HA -0.322 3.798 4.120 -0.000 0.000 0.209 128 V C -0.476 175.647 176.094 0.049 0.000 0.681 128 V CA 0.950 63.334 62.300 0.139 0.000 0.547 128 V CB -2.806 28.971 31.823 -0.076 0.000 0.309 128 V HN 0.553 nan 8.190 nan 0.000 0.471 129 N N -1.190 117.525 118.700 0.027 0.000 3.262 129 N HA 0.132 4.872 4.740 -0.000 0.000 0.168 129 N C -0.469 174.970 175.510 -0.119 0.000 1.135 129 N CA -0.094 52.936 53.050 -0.034 0.000 2.492 129 N CB -1.108 37.362 38.487 -0.028 0.000 1.319 129 N HN 0.887 nan 8.380 nan 0.000 0.744 130 N N -0.689 117.868 118.700 -0.238 0.000 2.568 130 N HA -0.146 4.594 4.740 -0.000 0.000 0.277 130 N C -0.300 174.877 175.510 -0.555 0.000 1.200 130 N CA 1.481 54.189 53.050 -0.569 0.000 0.702 130 N CB -1.180 37.120 38.487 -0.312 0.000 0.889 130 N HN 0.608 nan 8.380 nan 0.000 0.546 131 T N -0.913 113.290 114.554 -0.585 0.000 2.964 131 T HA 0.173 4.523 4.350 -0.000 0.000 0.250 131 T C 0.264 174.894 174.700 -0.116 0.000 0.982 131 T CA 0.060 62.012 62.100 -0.247 0.000 0.959 131 T CB 0.183 68.986 68.868 -0.107 0.000 1.141 131 T HN 0.430 nan 8.240 nan 0.000 0.494 132 F N 1.942 121.881 119.950 -0.019 0.000 3.100 132 F HA -0.162 4.365 4.527 -0.000 0.000 0.283 132 F C 0.525 176.300 175.800 -0.040 0.000 0.900 132 F CA -0.223 57.752 58.000 -0.042 0.000 1.010 132 F CB -2.425 36.551 39.000 -0.041 0.000 1.029 132 F HN 0.174 nan 8.300 nan 0.000 0.637 133 N N 1.383 120.122 118.700 0.065 0.000 3.245 133 N HA 0.216 4.956 4.740 -0.000 0.000 0.296 133 N C 1.236 176.747 175.510 0.002 0.000 1.254 133 N CA -0.002 53.069 53.050 0.034 0.000 1.190 133 N CB -0.146 38.348 38.487 0.012 0.000 1.460 133 N HN 0.243 nan 8.380 nan 0.000 0.538 134 I N 0.838 121.408 120.570 0.000 0.000 2.248 134 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 134 I C 2.122 178.189 176.117 -0.084 0.000 1.107 134 I CA 0.866 62.134 61.300 -0.054 0.000 1.373 134 I CB -0.224 37.736 38.000 -0.066 0.000 1.055 134 I HN 0.396 nan 8.210 nan 0.000 0.418 135 N N 0.515 119.182 118.700 -0.054 0.000 2.120 135 N HA -0.229 4.511 4.740 -0.000 0.000 0.188 135 N C 1.955 177.434 175.510 -0.051 0.000 1.024 135 N CA 1.290 54.307 53.050 -0.056 0.000 0.852 135 N CB -0.233 38.242 38.487 -0.020 0.000 1.003 135 N HN 0.445 nan 8.380 nan 0.000 0.424 136 K N 0.550 120.931 120.400 -0.032 0.000 2.155 136 K HA -0.041 4.278 4.320 -0.000 0.000 0.203 136 K C 1.996 178.574 176.600 -0.037 0.000 1.052 136 K CA 1.126 57.398 56.287 -0.024 0.000 0.948 136 K CB -0.235 32.260 32.500 -0.008 0.000 0.728 136 K HN 0.103 nan 8.250 nan 0.000 0.448 137 G N 1.532 110.301 108.800 -0.051 0.000 2.421 137 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 137 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 137 G C 1.462 176.296 174.900 -0.109 0.000 1.171 137 G CA 0.690 45.750 45.100 -0.066 0.000 0.775 137 G HN 0.214 nan 8.290 nan 0.000 0.543 138 L N -0.262 120.868 121.223 -0.154 0.000 2.131 138 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 138 L C 3.113 179.901 176.870 -0.136 0.000 1.092 138 L CA 1.019 55.732 54.840 -0.211 0.000 0.759 138 L CB -0.358 41.502 42.059 -0.332 0.000 0.903 138 L HN 0.295 nan 8.230 nan 0.000 0.435 139 Q N -0.698 119.052 119.800 -0.084 0.000 2.046 139 Q HA -0.162 4.178 4.340 -0.000 0.000 0.200 139 Q C 2.462 178.434 176.000 -0.046 0.000 0.975 139 Q CA 1.874 57.650 55.803 -0.045 0.000 0.836 139 Q CB -0.010 28.715 28.738 -0.022 0.000 0.896 139 Q HN 0.407 nan 8.270 nan 0.000 0.428 140 S N 0.775 116.450 115.700 -0.042 0.000 2.353 140 S HA -0.229 4.241 4.470 -0.000 0.000 0.222 140 S C 2.048 176.615 174.600 -0.055 0.000 1.035 140 S CA 1.076 59.261 58.200 -0.024 0.000 1.025 140 S CB -0.511 62.690 63.200 0.002 0.000 0.902 140 S HN 0.524 nan 8.310 nan 0.000 0.440 141 A N 1.907 124.654 122.820 -0.122 0.000 1.869 141 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 141 A C 2.124 179.474 177.584 -0.390 0.000 1.203 141 A CA 2.094 53.965 52.037 -0.276 0.000 0.638 141 A CB -0.718 18.067 19.000 -0.358 0.000 0.831 141 A HN 0.453 nan 8.150 nan 0.000 0.450 142 R N -1.240 119.097 120.500 -0.271 0.000 2.092 142 R HA -0.183 4.157 4.340 -0.000 0.000 0.231 142 R C 2.426 178.715 176.300 -0.019 0.000 1.119 142 R CA 1.727 57.726 56.100 -0.169 0.000 0.970 142 R CB -0.228 30.033 30.300 -0.065 0.000 0.864 142 R HN 0.587 nan 8.270 nan 0.000 0.440 143 Q N 0.819 120.615 119.800 -0.008 0.000 2.050 143 Q HA -0.172 4.167 4.340 -0.000 0.000 0.202 143 Q C 1.946 177.993 176.000 0.077 0.000 0.980 143 Q CA 1.677 57.500 55.803 0.033 0.000 0.840 143 Q CB -0.465 28.285 28.738 0.020 0.000 0.898 143 Q HN 0.347 nan 8.270 nan 0.000 0.424 144 L N -0.368 120.910 121.223 0.090 0.000 1.971 144 L HA -0.169 4.171 4.340 -0.000 0.000 0.215 144 L C 1.972 179.018 176.870 0.294 0.000 1.072 144 L CA 1.970 56.912 54.840 0.170 0.000 0.758 144 L CB -1.008 41.173 42.059 0.204 0.000 0.889 144 L HN 0.255 nan 8.230 nan 0.000 0.433 145 F N -0.647 119.313 119.950 0.017 0.000 2.154 145 F HA -0.202 4.325 4.527 -0.000 0.000 0.301 145 F C 2.505 178.315 175.800 0.017 0.000 1.087 145 F CA 1.409 59.419 58.000 0.016 0.000 1.274 145 F CB -1.429 37.580 39.000 0.015 0.000 1.009 145 F HN -0.022 nan 8.300 nan 0.000 0.485 146 V N 0.181 120.225 119.914 0.217 0.000 2.307 146 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 146 V C 2.231 178.377 176.094 0.087 0.000 1.045 146 V CA 1.767 64.141 62.300 0.123 0.000 1.024 146 V CB -0.662 31.214 31.823 0.088 0.000 0.651 146 V HN 0.282 nan 8.190 nan 0.000 0.449 147 N N 0.485 119.236 118.700 0.085 0.000 2.069 147 N HA -0.146 4.594 4.740 -0.000 0.000 0.191 147 N C 1.799 177.337 175.510 0.047 0.000 1.031 147 N CA 1.578 54.662 53.050 0.057 0.000 0.852 147 N CB -0.475 38.044 38.487 0.053 0.000 1.018 147 N HN 0.392 nan 8.380 nan 0.000 0.423 148 L N 0.617 121.872 121.223 0.054 0.000 1.973 148 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 148 L C 2.616 179.494 176.870 0.013 0.000 1.073 148 L CA 1.799 56.654 54.840 0.025 0.000 0.746 148 L CB -1.428 40.634 42.059 0.004 0.000 0.891 148 L HN 0.287 nan 8.230 nan 0.000 0.433 149 T N -2.876 111.684 114.554 0.010 0.000 2.897 149 T HA -0.221 4.129 4.350 -0.000 0.000 0.271 149 T C 1.549 176.261 174.700 0.019 0.000 1.084 149 T CA 1.719 63.824 62.100 0.007 0.000 1.123 149 T CB -0.664 68.212 68.868 0.013 0.000 0.865 149 T HN 0.251 nan 8.240 nan 0.000 0.496 150 N N 1.952 120.669 118.700 0.028 0.000 2.309 150 N HA -0.006 4.734 4.740 -0.000 0.000 0.182 150 N C 1.597 177.118 175.510 0.018 0.000 1.018 150 N CA 1.163 54.229 53.050 0.026 0.000 0.876 150 N CB -0.549 37.956 38.487 0.030 0.000 0.972 150 N HN 0.823 nan 8.380 nan 0.000 0.434 151 I N -4.153 116.425 120.570 0.015 0.000 3.810 151 I HA 0.421 4.591 4.170 -0.000 0.000 0.322 151 I C 0.931 177.053 176.117 0.008 0.000 1.288 151 I CA 0.333 61.638 61.300 0.010 0.000 1.143 151 I CB -0.317 37.686 38.000 0.006 0.000 1.012 151 I HN 0.094 nan 8.210 nan 0.000 0.423 152 G N 1.969 110.774 108.800 0.009 0.000 2.141 152 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.242 152 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.242 152 G C -0.315 174.588 174.900 0.005 0.000 0.982 152 G CA 0.162 45.267 45.100 0.008 0.000 0.662 152 G HN 0.408 nan 8.290 nan 0.000 0.527 153 L N 1.812 123.037 121.223 0.003 0.000 2.262 153 L HA 0.696 5.035 4.340 -0.000 0.000 0.288 153 L C -1.965 174.896 176.870 -0.014 0.000 1.035 153 L CA -2.539 52.301 54.840 -0.000 0.000 0.820 153 L CB 1.018 43.081 42.059 0.006 0.000 1.204 153 L HN -0.118 nan 8.230 nan 0.000 0.424 154 P HA 0.251 nan 4.420 nan 0.000 0.271 154 P C -0.919 176.344 177.300 -0.062 0.000 1.233 154 P CA 0.071 63.150 63.100 -0.035 0.000 0.789 154 P CB 0.540 32.230 31.700 -0.018 0.000 0.951 155 I N -2.664 117.835 120.570 -0.118 0.000 2.969 155 I HA 0.906 5.076 4.170 -0.000 0.000 0.307 155 I C -0.429 175.593 176.117 -0.158 0.000 1.149 155 I CA -1.085 60.110 61.300 -0.175 0.000 1.008 155 I CB 2.526 40.300 38.000 -0.376 0.000 1.232 155 I HN 0.344 nan 8.210 nan 0.000 0.435 156 G N 1.159 109.923 108.800 -0.060 0.000 2.563 156 G HA2 0.681 4.641 3.960 -0.000 0.000 0.302 156 G HA3 0.681 4.641 3.960 -0.000 0.000 0.302 156 G C -1.687 173.217 174.900 0.007 0.000 1.301 156 G CA -0.612 44.548 45.100 0.100 0.000 0.965 156 G HN 0.771 nan 8.290 nan 0.000 0.480 157 S N -0.909 114.682 115.700 -0.182 0.000 2.625 157 S HA 0.506 4.976 4.470 -0.000 0.000 0.271 157 S C -1.302 172.921 174.600 -0.628 0.000 1.161 157 S CA -0.659 57.280 58.200 -0.434 0.000 0.820 157 S CB 1.893 65.000 63.200 -0.156 0.000 1.137 157 S HN 0.724 nan 8.310 nan 0.000 0.470 158 E N 1.726 121.382 120.200 -0.906 0.000 2.283 158 E HA 0.271 4.621 4.350 -0.000 0.000 0.278 158 E C -0.590 175.854 176.600 -0.261 0.000 1.027 158 E CA -0.540 55.541 56.400 -0.532 0.000 0.843 158 E CB 0.511 29.946 29.700 -0.442 0.000 1.062 158 E HN 0.466 nan 8.360 nan 0.000 0.401 159 M N 6.337 125.839 119.600 -0.164 0.000 2.725 159 M HA 0.108 4.588 4.480 -0.000 0.000 0.322 159 M C 0.587 176.901 176.300 0.023 0.000 1.393 159 M CA 0.194 55.464 55.300 -0.051 0.000 1.452 159 M CB -0.345 32.236 32.600 -0.032 0.000 1.242 159 M HN 0.710 nan 8.290 nan 0.000 0.487 160 L N 1.047 122.273 121.223 0.005 0.000 1.948 160 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 160 L C 1.359 178.303 176.870 0.123 0.000 1.074 160 L CA 1.334 56.207 54.840 0.056 0.000 0.753 160 L CB -0.343 41.712 42.059 -0.006 0.000 0.888 160 L HN 0.576 nan 8.230 nan 0.000 0.432 161 D N -2.183 118.224 120.400 0.011 0.000 2.666 161 D HA 0.082 4.722 4.640 -0.000 0.000 0.252 161 D C 0.540 176.765 176.300 -0.125 0.000 1.143 161 D CA 0.296 54.258 54.000 -0.064 0.000 1.096 161 D CB 1.080 41.862 40.800 -0.029 0.000 1.260 161 D HN 0.038 nan 8.370 nan 0.000 0.633 162 T N -2.905 111.573 114.554 -0.127 0.000 3.086 162 T HA 0.235 4.585 4.350 -0.000 0.000 0.250 162 T C 1.585 176.308 174.700 0.039 0.000 1.074 162 T CA 0.001 62.051 62.100 -0.084 0.000 0.988 162 T CB -0.334 68.475 68.868 -0.097 0.000 0.988 162 T HN 0.402 nan 8.240 nan 0.000 0.530 163 I N 1.151 121.750 120.570 0.048 0.000 3.366 163 I HA 0.036 4.206 4.170 -0.000 0.000 0.267 163 I C 2.671 178.904 176.117 0.194 0.000 1.149 163 I CA 0.661 62.030 61.300 0.115 0.000 1.436 163 I CB -0.021 38.047 38.000 0.114 0.000 1.379 163 I HN 0.287 nan 8.210 nan 0.000 0.460 164 S N 1.615 117.396 115.700 0.134 0.000 2.419 164 S HA -0.075 4.395 4.470 -0.000 0.000 0.235 164 S C -0.664 174.054 174.600 0.197 0.000 1.019 164 S CA 0.870 59.161 58.200 0.153 0.000 0.982 164 S CB -1.848 61.347 63.200 -0.007 0.000 0.789 164 S HN 0.230 nan 8.310 nan 0.000 0.490 165 P HA -0.065 nan 4.420 nan 0.000 0.218 165 P C 1.620 179.001 177.300 0.135 0.000 1.148 165 P CA 1.041 64.225 63.100 0.141 0.000 0.822 165 P CB -0.143 31.626 31.700 0.114 0.000 0.784 166 Q N -1.931 117.926 119.800 0.095 0.000 2.368 166 Q HA -0.152 4.188 4.340 -0.000 0.000 0.210 166 Q C 1.286 177.188 176.000 -0.163 0.000 0.982 166 Q CA 1.402 57.176 55.803 -0.049 0.000 0.884 166 Q CB -0.492 28.163 28.738 -0.139 0.000 0.933 166 Q HN 0.491 nan 8.270 nan 0.000 0.460 167 Y N -1.402 118.891 120.300 -0.011 0.000 2.478 167 Y HA 0.106 4.656 4.550 -0.000 0.000 0.261 167 Y C 1.636 177.514 175.900 -0.037 0.000 1.127 167 Y CA 0.380 58.458 58.100 -0.037 0.000 1.288 167 Y CB 0.661 39.080 38.460 -0.068 0.000 1.084 167 Y HN -0.029 nan 8.280 nan 0.000 0.530 168 L N -2.570 118.735 121.223 0.137 0.000 3.284 168 L HA 0.369 4.709 4.340 -0.000 0.000 0.294 168 L C 2.121 179.132 176.870 0.235 0.000 1.183 168 L CA 0.430 55.357 54.840 0.145 0.000 1.056 168 L CB -0.218 41.855 42.059 0.023 0.000 1.513 168 L HN -0.053 nan 8.230 nan 0.000 0.601 169 A N 1.648 124.601 122.820 0.221 0.000 1.958 169 A HA -0.289 4.031 4.320 -0.000 0.000 0.221 169 A C 1.954 179.709 177.584 0.285 0.000 1.178 169 A CA 2.393 54.622 52.037 0.319 0.000 0.642 169 A CB -0.594 18.551 19.000 0.242 0.000 0.816 169 A HN 0.646 nan 8.150 nan 0.000 0.453 170 D N -0.174 120.333 120.400 0.178 0.000 2.310 170 D HA -0.100 4.540 4.640 -0.000 0.000 0.212 170 D C 1.500 177.882 176.300 0.136 0.000 0.965 170 D CA 1.006 55.090 54.000 0.141 0.000 0.879 170 D CB -0.364 40.488 40.800 0.088 0.000 0.921 170 D HN 0.536 nan 8.370 nan 0.000 0.510 171 L N 0.314 121.632 121.223 0.159 0.000 2.616 171 L HA 0.185 4.525 4.340 -0.000 0.000 0.229 171 L C 0.450 177.331 176.870 0.019 0.000 1.110 171 L CA -0.176 54.740 54.840 0.127 0.000 0.884 171 L CB 0.908 43.106 42.059 0.232 0.000 1.115 171 L HN -0.185 nan 8.230 nan 0.000 0.481 172 V N -0.610 119.289 119.914 -0.024 0.000 2.567 172 V HA 0.184 4.304 4.120 -0.000 0.000 0.289 172 V C 0.890 176.754 176.094 -0.384 0.000 1.049 172 V CA 0.137 62.252 62.300 -0.308 0.000 0.969 172 V CB 1.755 33.268 31.823 -0.516 0.000 0.995 172 V HN 0.104 nan 8.190 nan 0.000 0.471 173 S N 2.786 118.281 115.700 -0.341 0.000 2.514 173 S HA 0.302 4.772 4.470 -0.000 0.000 0.223 173 S C -0.153 174.392 174.600 -0.093 0.000 1.046 173 S CA 0.122 58.242 58.200 -0.133 0.000 0.914 173 S CB 0.314 63.506 63.200 -0.013 0.000 0.807 173 S HN 0.621 nan 8.310 nan 0.000 0.497 174 F N 1.321 121.030 119.950 -0.403 0.000 2.561 174 F HA 0.703 5.229 4.527 -0.000 0.000 0.313 174 F C -0.409 175.203 175.800 -0.314 0.000 1.126 174 F CA -0.714 57.163 58.000 -0.205 0.000 0.918 174 F CB 1.214 40.197 39.000 -0.027 0.000 1.199 174 F HN -0.017 nan 8.300 nan 0.000 0.444 175 G N 3.318 111.492 108.800 -1.044 0.000 2.513 175 G HA2 0.736 4.696 3.960 -0.000 0.000 0.317 175 G HA3 0.736 4.696 3.960 -0.000 0.000 0.317 175 G C -1.952 172.250 174.900 -1.163 0.000 1.277 175 G CA -0.697 43.908 45.100 -0.824 0.000 0.955 175 G HN 1.023 nan 8.290 nan 0.000 0.484 176 A N 2.228 124.568 122.820 -0.799 0.000 2.371 176 A HA 0.704 5.024 4.320 -0.000 0.000 0.311 176 A C -0.663 176.739 177.584 -0.304 0.000 1.068 176 A CA -0.603 51.137 52.037 -0.494 0.000 0.744 176 A CB 1.148 20.105 19.000 -0.071 0.000 1.239 176 A HN 0.543 nan 8.150 nan 0.000 0.435 177 I N 3.125 123.502 120.570 -0.321 0.000 2.297 177 I HA 0.266 4.436 4.170 -0.000 0.000 0.291 177 I C 1.310 177.386 176.117 -0.069 0.000 1.033 177 I CA -0.055 61.135 61.300 -0.183 0.000 1.253 177 I CB 0.239 38.142 38.000 -0.161 0.000 1.396 177 I HN 0.817 nan 8.210 nan 0.000 0.476 178 G N 4.404 113.167 108.800 -0.062 0.000 2.825 178 G HA2 0.166 4.125 3.960 -0.000 0.000 0.241 178 G HA3 0.166 4.125 3.960 -0.000 0.000 0.241 178 G C 1.076 175.958 174.900 -0.030 0.000 1.239 178 G CA 0.292 45.373 45.100 -0.033 0.000 0.859 178 G HN 0.772 nan 8.290 nan 0.000 0.598 179 A N 0.606 123.410 122.820 -0.026 0.000 1.883 179 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 179 A C 2.444 180.006 177.584 -0.036 0.000 1.186 179 A CA 1.798 53.826 52.037 -0.015 0.000 0.624 179 A CB -0.351 18.637 19.000 -0.021 0.000 0.822 179 A HN 0.665 nan 8.150 nan 0.000 0.444 180 R N -0.573 119.891 120.500 -0.060 0.000 2.293 180 R HA -0.059 4.281 4.340 -0.000 0.000 0.219 180 R C 1.345 177.575 176.300 -0.118 0.000 1.091 180 R CA 1.557 57.613 56.100 -0.074 0.000 1.004 180 R CB -0.246 30.011 30.300 -0.073 0.000 0.865 180 R HN 0.739 nan 8.270 nan 0.000 0.469 181 T N -5.480 108.975 114.554 -0.165 0.000 3.004 181 T HA 0.107 4.457 4.350 -0.000 0.000 0.266 181 T C 1.497 176.110 174.700 -0.146 0.000 0.986 181 T CA -0.150 61.776 62.100 -0.290 0.000 0.902 181 T CB 0.513 68.932 68.868 -0.749 0.000 1.118 181 T HN -0.115 nan 8.240 nan 0.000 0.522 182 T N 2.767 117.308 114.554 -0.022 0.000 2.822 182 T HA -0.109 4.241 4.350 -0.000 0.000 0.270 182 T C 1.593 176.268 174.700 -0.041 0.000 1.064 182 T CA 1.537 63.681 62.100 0.072 0.000 1.131 182 T CB -0.242 68.677 68.868 0.085 0.000 0.858 182 T HN 0.558 nan 8.240 nan 0.000 0.483 183 E N 0.596 120.765 120.200 -0.052 0.000 2.442 183 E HA 0.101 4.451 4.350 -0.000 0.000 0.195 183 E C 0.815 177.386 176.600 -0.048 0.000 1.030 183 E CA -0.228 56.135 56.400 -0.063 0.000 0.869 183 E CB 0.217 29.887 29.700 -0.049 0.000 0.857 183 E HN 0.180 nan 8.360 nan 0.000 0.505 184 S N 1.278 116.962 115.700 -0.026 0.000 2.466 184 S HA -0.058 4.412 4.470 -0.000 0.000 0.286 184 S C 0.998 175.614 174.600 0.026 0.000 1.221 184 S CA -0.286 57.932 58.200 0.030 0.000 1.091 184 S CB 0.898 64.171 63.200 0.123 0.000 0.956 184 S HN 0.097 nan 8.310 nan 0.000 0.501 185 Q N 4.697 124.480 119.800 -0.028 0.000 2.112 185 Q HA -0.135 4.205 4.340 -0.000 0.000 0.206 185 Q C 1.659 177.578 176.000 -0.135 0.000 0.987 185 Q CA 2.012 57.761 55.803 -0.089 0.000 0.858 185 Q CB -0.537 28.155 28.738 -0.077 0.000 0.905 185 Q HN 0.812 nan 8.270 nan 0.000 0.420 186 L N -0.304 120.861 121.223 -0.096 0.000 2.042 186 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 186 L C 1.729 178.400 176.870 -0.333 0.000 1.076 186 L CA 2.165 56.872 54.840 -0.222 0.000 0.749 186 L CB -0.601 41.355 42.059 -0.171 0.000 0.893 186 L HN 0.385 nan 8.230 nan 0.000 0.432 187 H N -1.524 117.454 119.070 -0.153 0.000 2.502 187 H HA 0.081 4.637 4.556 -0.000 0.000 0.283 187 H C 2.234 177.540 175.328 -0.038 0.000 1.015 187 H CA 0.893 56.881 56.048 -0.099 0.000 1.298 187 H CB 0.048 29.800 29.762 -0.016 0.000 1.411 187 H HN 0.280 nan 8.280 nan 0.000 0.556 188 R N 0.407 120.920 120.500 0.022 0.000 2.093 188 R HA -0.048 4.292 4.340 -0.000 0.000 0.224 188 R C 1.788 178.001 176.300 -0.145 0.000 1.101 188 R CA 1.159 57.261 56.100 0.003 0.000 0.979 188 R CB 0.081 30.298 30.300 -0.138 0.000 0.877 188 R HN 0.483 nan 8.270 nan 0.000 0.441 189 E N 0.818 120.790 120.200 -0.380 0.000 2.072 189 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 189 E C 1.950 178.331 176.600 -0.367 0.000 0.985 189 E CA 0.897 57.017 56.400 -0.466 0.000 0.801 189 E CB -0.125 29.239 29.700 -0.559 0.000 0.750 189 E HN 0.106 nan 8.360 nan 0.000 0.452 190 L N 1.229 122.132 121.223 -0.533 0.000 2.042 190 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 190 L C 2.249 179.049 176.870 -0.118 0.000 1.076 190 L CA 2.063 56.664 54.840 -0.400 0.000 0.749 190 L CB -0.510 41.320 42.059 -0.383 0.000 0.893 190 L HN 0.039 nan 8.230 nan 0.000 0.432 191 A N -0.797 121.990 122.820 -0.054 0.000 1.972 191 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 191 A C 2.403 180.003 177.584 0.027 0.000 1.169 191 A CA 1.650 53.677 52.037 -0.016 0.000 0.635 191 A CB -1.130 17.926 19.000 0.093 0.000 0.810 191 A HN 0.683 nan 8.150 nan 0.000 0.446 192 S N -1.142 114.623 115.700 0.108 0.000 2.547 192 S HA 0.171 4.641 4.470 -0.000 0.000 0.235 192 S C 1.281 175.952 174.600 0.117 0.000 0.980 192 S CA 1.068 59.368 58.200 0.166 0.000 0.941 192 S CB -0.316 63.098 63.200 0.356 0.000 0.763 192 S HN 0.774 nan 8.310 nan 0.000 0.532 193 G N 0.311 109.160 108.800 0.082 0.000 3.695 193 G HA2 0.442 4.402 3.960 -0.000 0.000 0.277 193 G HA3 0.442 4.402 3.960 -0.000 0.000 0.277 193 G C -0.031 174.823 174.900 -0.077 0.000 1.001 193 G CA -0.494 44.639 45.100 0.055 0.000 0.837 193 G HN 0.409 nan 8.290 nan 0.000 0.492 194 L N 1.096 122.195 121.223 -0.207 0.000 2.375 194 L HA 0.276 4.616 4.340 -0.000 0.000 0.271 194 L C 0.887 177.410 176.870 -0.577 0.000 1.107 194 L CA -0.465 54.063 54.840 -0.520 0.000 0.806 194 L CB 1.742 43.327 42.059 -0.791 0.000 1.146 194 L HN -0.033 nan 8.230 nan 0.000 0.447 195 S N 2.530 117.828 115.700 -0.669 0.000 2.763 195 S HA 0.257 4.726 4.470 -0.000 0.000 0.237 195 S C -0.488 174.028 174.600 -0.141 0.000 0.966 195 S CA -0.178 57.844 58.200 -0.297 0.000 1.017 195 S CB -0.845 62.309 63.200 -0.077 0.000 0.780 195 S HN 0.451 nan 8.310 nan 0.000 0.476 196 F N -2.364 117.633 119.950 0.079 0.000 2.779 196 F HA 0.639 5.166 4.527 -0.000 0.000 0.316 196 F C -3.551 172.338 175.800 0.148 0.000 1.164 196 F CA -3.321 54.753 58.000 0.123 0.000 0.924 196 F CB -0.136 38.919 39.000 0.091 0.000 1.348 196 F HN -0.331 nan 8.300 nan 0.000 0.467 197 P HA 0.339 nan 4.420 nan 0.000 0.271 197 P C -1.044 176.472 177.300 0.361 0.000 1.216 197 P CA -0.187 63.213 63.100 0.501 0.000 0.776 197 P CB 1.169 33.221 31.700 0.586 0.000 0.881 198 V N 3.166 123.142 119.914 0.103 0.000 2.487 198 V HA 0.630 4.750 4.120 -0.000 0.000 0.298 198 V C 0.611 176.267 176.094 -0.731 0.000 1.028 198 V CA -0.500 61.607 62.300 -0.323 0.000 0.860 198 V CB 1.885 33.471 31.823 -0.396 0.000 0.991 198 V HN 0.696 nan 8.190 nan 0.000 0.427 199 G N 3.309 111.584 108.800 -0.875 0.000 2.335 199 G HA2 0.628 4.588 3.960 -0.000 0.000 0.316 199 G HA3 0.628 4.588 3.960 -0.000 0.000 0.316 199 G C -1.145 173.404 174.900 -0.585 0.000 1.129 199 G CA -0.257 44.233 45.100 -1.017 0.000 0.899 199 G HN 0.408 nan 8.290 nan 0.000 0.448 200 F N 2.093 121.894 119.950 -0.249 0.000 2.385 200 F HA 0.357 4.884 4.527 -0.000 0.000 0.360 200 F C 1.053 176.834 175.800 -0.032 0.000 1.122 200 F CA -0.606 57.332 58.000 -0.103 0.000 1.090 200 F CB 1.698 40.655 39.000 -0.071 0.000 1.150 200 F HN 0.188 nan 8.300 nan 0.000 0.472 201 K N 3.608 124.102 120.400 0.158 0.000 2.258 201 K HA 0.120 4.440 4.320 -0.000 0.000 0.264 201 K C 0.394 177.064 176.600 0.117 0.000 1.007 201 K CA -0.580 55.784 56.287 0.129 0.000 0.941 201 K CB 0.590 33.146 32.500 0.092 0.000 0.966 201 K HN 0.690 nan 8.250 nan 0.000 0.480 202 N N 0.101 118.862 118.700 0.102 0.000 2.354 202 N HA 0.010 4.750 4.740 -0.000 0.000 0.246 202 N C 0.311 175.852 175.510 0.052 0.000 1.285 202 N CA -0.495 52.600 53.050 0.075 0.000 0.925 202 N CB 0.287 38.821 38.487 0.078 0.000 1.174 202 N HN 0.535 nan 8.380 nan 0.000 0.478 203 G N -0.900 107.920 108.800 0.034 0.000 2.630 203 G HA2 0.032 3.992 3.960 -0.000 0.000 0.236 203 G HA3 0.032 3.992 3.960 -0.000 0.000 0.236 203 G C 1.216 176.130 174.900 0.023 0.000 1.248 203 G CA 0.103 45.215 45.100 0.019 0.000 0.844 203 G HN 0.730 nan 8.290 nan 0.000 0.588 204 T N -1.532 113.030 114.554 0.012 0.000 3.051 204 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 204 T C 1.295 176.007 174.700 0.021 0.000 1.127 204 T CA 1.314 63.423 62.100 0.014 0.000 1.107 204 T CB -0.046 68.824 68.868 0.003 0.000 0.898 204 T HN 0.589 nan 8.240 nan 0.000 0.517 205 D N 0.654 121.065 120.400 0.019 0.000 2.325 205 D HA 0.254 4.894 4.640 -0.000 0.000 0.225 205 D C 1.591 177.908 176.300 0.027 0.000 1.096 205 D CA 0.276 54.288 54.000 0.020 0.000 0.844 205 D CB -0.688 40.120 40.800 0.013 0.000 0.925 205 D HN 0.490 nan 8.370 nan 0.000 0.513 206 G N 0.058 108.879 108.800 0.035 0.000 2.179 206 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 206 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 206 G C 0.461 175.387 174.900 0.043 0.000 0.977 206 G CA 0.563 45.690 45.100 0.045 0.000 0.641 206 G HN 0.595 nan 8.290 nan 0.000 0.533 207 T N -0.045 114.529 114.554 0.033 0.000 2.899 207 T HA 0.678 5.028 4.350 -0.000 0.000 0.284 207 T C 1.569 176.290 174.700 0.035 0.000 1.004 207 T CA -0.248 61.870 62.100 0.030 0.000 1.043 207 T CB 1.837 70.716 68.868 0.019 0.000 1.013 207 T HN 0.168 nan 8.240 nan 0.000 0.518 208 L N 0.568 121.812 121.223 0.035 0.000 2.556 208 L HA 0.140 4.480 4.340 -0.000 0.000 0.226 208 L C 1.884 178.768 176.870 0.023 0.000 1.089 208 L CA -0.025 54.839 54.840 0.041 0.000 0.864 208 L CB -0.590 41.501 42.059 0.053 0.000 1.067 208 L HN 0.512 nan 8.230 nan 0.000 0.477 209 N N 1.367 120.074 118.700 0.013 0.000 2.060 209 N HA -0.215 4.525 4.740 -0.000 0.000 0.195 209 N C 1.945 177.441 175.510 -0.023 0.000 1.028 209 N CA 1.960 55.009 53.050 -0.002 0.000 0.861 209 N CB -0.771 37.715 38.487 -0.003 0.000 1.029 209 N HN 0.317 nan 8.380 nan 0.000 0.428 210 V N -1.926 117.972 119.914 -0.026 0.000 2.407 210 V HA -0.063 4.057 4.120 -0.000 0.000 0.248 210 V C 2.100 178.137 176.094 -0.095 0.000 1.055 210 V CA 1.812 64.079 62.300 -0.056 0.000 1.049 210 V CB -1.260 30.538 31.823 -0.042 0.000 0.662 210 V HN 0.316 nan 8.190 nan 0.000 0.455 211 A N 0.068 122.859 122.820 -0.049 0.000 1.968 211 A HA 0.020 4.340 4.320 -0.000 0.000 0.217 211 A C 2.339 179.873 177.584 -0.084 0.000 1.169 211 A CA 1.731 53.738 52.037 -0.051 0.000 0.638 211 A CB -0.647 18.395 19.000 0.069 0.000 0.812 211 A HN 0.427 nan 8.150 nan 0.000 0.446 212 V N 0.749 120.642 119.914 -0.035 0.000 2.358 212 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 212 V C 2.046 178.100 176.094 -0.066 0.000 1.047 212 V CA 2.186 64.477 62.300 -0.016 0.000 1.035 212 V CB -0.702 31.128 31.823 0.012 0.000 0.658 212 V HN 0.511 nan 8.190 nan 0.000 0.452 213 D N 0.592 120.935 120.400 -0.095 0.000 2.144 213 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 213 D C 2.225 178.402 176.300 -0.204 0.000 0.984 213 D CA 1.542 55.475 54.000 -0.112 0.000 0.834 213 D CB -0.288 40.453 40.800 -0.099 0.000 0.955 213 D HN 0.447 nan 8.370 nan 0.000 0.465 214 A N 0.684 123.277 122.820 -0.380 0.000 1.877 214 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 214 A C 2.571 179.754 177.584 -0.669 0.000 1.186 214 A CA 1.393 52.966 52.037 -0.772 0.000 0.620 214 A CB -1.013 17.064 19.000 -1.539 0.000 0.822 214 A HN 0.346 nan 8.150 nan 0.000 0.443 215 C N -0.684 118.377 119.300 -0.398 0.000 2.429 215 C HA -0.118 4.342 4.460 -0.000 0.000 0.277 215 C C 2.942 177.964 174.990 0.053 0.000 1.262 215 C CA 1.127 60.139 59.018 -0.008 0.000 1.733 215 C CB -1.192 26.616 27.740 0.112 0.000 2.010 215 C HN 0.616 nan 8.230 nan 0.000 0.483 216 Q N 0.812 120.623 119.800 0.019 0.000 2.050 216 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 216 Q C 2.554 178.647 176.000 0.156 0.000 0.980 216 Q CA 1.949 57.807 55.803 0.090 0.000 0.840 216 Q CB -0.716 28.052 28.738 0.050 0.000 0.898 216 Q HN 0.744 nan 8.270 nan 0.000 0.424 217 A N 1.391 124.243 122.820 0.054 0.000 1.877 217 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 217 A C 2.326 180.092 177.584 0.303 0.000 1.186 217 A CA 1.748 53.853 52.037 0.113 0.000 0.620 217 A CB -0.707 18.286 19.000 -0.011 0.000 0.822 217 A HN 0.372 nan 8.150 nan 0.000 0.443 218 A N -0.535 122.402 122.820 0.195 0.000 2.178 218 A HA 0.260 4.580 4.320 -0.000 0.000 0.218 218 A C 2.169 179.902 177.584 0.248 0.000 1.157 218 A CA 1.610 53.807 52.037 0.265 0.000 0.689 218 A CB -0.648 18.550 19.000 0.331 0.000 0.787 218 A HN 0.996 nan 8.150 nan 0.000 0.465 219 A N -1.167 121.793 122.820 0.233 0.000 2.123 219 A HA 0.219 4.539 4.320 -0.000 0.000 0.214 219 A C 0.924 178.537 177.584 0.049 0.000 1.152 219 A CA 0.334 52.448 52.037 0.129 0.000 0.728 219 A CB -0.308 18.750 19.000 0.096 0.000 0.814 219 A HN 0.595 nan 8.150 nan 0.000 0.464 220 H N -0.880 118.197 119.070 0.012 0.000 2.505 220 H HA 0.490 5.046 4.556 -0.000 0.000 0.358 220 H C 0.413 175.613 175.328 -0.214 0.000 1.304 220 H CA 0.133 56.106 56.048 -0.124 0.000 1.393 220 H CB 0.763 30.395 29.762 -0.216 0.000 1.591 220 H HN 0.144 nan 8.280 nan 0.000 0.595 221 S N 0.782 116.404 115.700 -0.131 0.000 2.537 221 S HA 0.225 4.695 4.470 -0.000 0.000 0.275 221 S C -0.927 173.501 174.600 -0.287 0.000 1.272 221 S CA -0.545 57.589 58.200 -0.110 0.000 1.050 221 S CB -0.045 63.125 63.200 -0.050 0.000 0.961 221 S HN 0.522 nan 8.310 nan 0.000 0.496 222 H N 2.477 121.664 119.070 0.195 0.000 2.797 222 H HA 0.363 4.919 4.556 -0.000 0.000 0.372 222 H C -0.873 174.672 175.328 0.363 0.000 1.168 222 H CA -0.582 55.612 56.048 0.243 0.000 1.163 222 H CB 1.460 31.379 29.762 0.261 0.000 1.778 222 H HN 0.726 nan 8.280 nan 0.000 0.551 223 H N 2.186 121.419 119.070 0.271 0.000 2.792 223 H HA 0.194 4.750 4.556 -0.000 0.000 0.298 223 H C -0.717 174.727 175.328 0.194 0.000 1.042 223 H CA -0.400 55.723 56.048 0.126 0.000 1.300 223 H CB 0.679 30.478 29.762 0.062 0.000 1.431 223 H HN 0.385 nan 8.280 nan 0.000 0.496 224 F N 0.676 120.667 119.950 0.069 0.000 2.740 224 F HA 0.652 5.179 4.527 -0.000 0.000 0.357 224 F C -1.031 174.755 175.800 -0.023 0.000 1.141 224 F CA -1.540 56.473 58.000 0.023 0.000 1.044 224 F CB 1.343 40.346 39.000 0.005 0.000 1.430 224 F HN 0.073 nan 8.300 nan 0.000 0.518 225 M N 1.938 121.685 119.600 0.245 0.000 2.167 225 M HA 0.636 5.116 4.480 -0.000 0.000 0.333 225 M C -0.310 176.103 176.300 0.188 0.000 1.030 225 M CA -0.107 55.243 55.300 0.083 0.000 0.963 225 M CB 1.246 33.888 32.600 0.069 0.000 1.589 225 M HN 1.057 nan 8.290 nan 0.000 0.431 226 S N 2.114 117.839 115.700 0.042 0.000 2.840 226 S HA 0.885 5.355 4.470 -0.000 0.000 0.307 226 S C -0.698 173.912 174.600 0.017 0.000 1.180 226 S CA -0.769 57.491 58.200 0.100 0.000 0.846 226 S CB 1.194 64.490 63.200 0.161 0.000 1.233 226 S HN 0.657 nan 8.310 nan 0.000 0.548 227 V N 0.322 120.251 119.914 0.025 0.000 2.667 227 V HA 0.894 5.014 4.120 -0.000 0.000 0.308 227 V C 0.372 176.446 176.094 -0.033 0.000 1.048 227 V CA 0.276 62.577 62.300 0.003 0.000 0.928 227 V CB 0.791 32.633 31.823 0.031 0.000 1.004 227 V HN 1.317 nan 8.190 nan 0.000 0.444 228 T N 1.376 115.907 114.554 -0.038 0.000 2.729 228 T HA 0.333 4.683 4.350 -0.000 0.000 0.298 228 T C 0.966 175.605 174.700 -0.101 0.000 1.013 228 T CA -0.306 61.759 62.100 -0.058 0.000 0.957 228 T CB 0.438 69.295 68.868 -0.019 0.000 1.130 228 T HN 0.705 nan 8.240 nan 0.000 0.526 229 K N -0.135 120.177 120.400 -0.147 0.000 2.280 229 K HA -0.089 4.231 4.320 -0.000 0.000 0.202 229 K C 1.567 177.976 176.600 -0.318 0.000 1.047 229 K CA 1.103 57.230 56.287 -0.267 0.000 0.942 229 K CB -0.366 31.954 32.500 -0.300 0.000 0.739 229 K HN 0.610 nan 8.250 nan 0.000 0.457 230 H N -0.537 118.484 119.070 -0.081 0.000 2.524 230 H HA 0.107 4.663 4.556 -0.000 0.000 0.280 230 H C 0.905 176.209 175.328 -0.039 0.000 1.018 230 H CA 0.693 56.708 56.048 -0.056 0.000 1.165 230 H CB 0.364 30.100 29.762 -0.042 0.000 1.411 230 H HN 0.384 nan 8.280 nan 0.000 0.569 231 G N 0.940 109.760 108.800 0.033 0.000 2.143 231 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.248 231 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.248 231 G C 0.162 175.088 174.900 0.044 0.000 0.991 231 G CA 0.494 45.622 45.100 0.047 0.000 0.689 231 G HN 0.237 nan 8.290 nan 0.000 0.522 232 V N 0.351 120.286 119.914 0.035 0.000 2.630 232 V HA 0.828 4.948 4.120 -0.000 0.000 0.305 232 V C 0.881 176.976 176.094 0.002 0.000 1.046 232 V CA -0.556 61.754 62.300 0.016 0.000 0.934 232 V CB 1.716 33.546 31.823 0.011 0.000 1.003 232 V HN 1.120 nan 8.190 nan 0.000 0.451 233 A N 2.871 125.689 122.820 -0.003 0.000 2.440 233 A HA 0.800 5.120 4.320 -0.000 0.000 0.251 233 A C 0.253 177.819 177.584 -0.031 0.000 1.089 233 A CA 0.451 52.482 52.037 -0.010 0.000 0.779 233 A CB 0.210 19.208 19.000 -0.004 0.000 1.022 233 A HN 1.640 nan 8.150 nan 0.000 0.492 234 A N 1.953 124.742 122.820 -0.052 0.000 2.609 234 A HA 0.656 4.976 4.320 -0.000 0.000 0.291 234 A C -0.733 176.772 177.584 -0.133 0.000 1.096 234 A CA -0.629 51.358 52.037 -0.084 0.000 0.684 234 A CB 0.654 19.600 19.000 -0.090 0.000 1.282 234 A HN 0.751 nan 8.150 nan 0.000 0.412 235 I N 2.270 122.745 120.570 -0.159 0.000 2.308 235 I HA 0.215 4.385 4.170 -0.000 0.000 0.293 235 I C 0.160 176.058 176.117 -0.365 0.000 1.078 235 I CA 0.167 61.327 61.300 -0.233 0.000 1.292 235 I CB 0.847 38.725 38.000 -0.203 0.000 1.423 235 I HN 0.560 nan 8.210 nan 0.000 0.493 236 T N 4.453 118.694 114.554 -0.521 0.000 2.909 236 T HA 0.303 4.653 4.350 -0.000 0.000 0.289 236 T C 0.207 174.535 174.700 -0.620 0.000 1.005 236 T CA -0.274 61.443 62.100 -0.638 0.000 1.084 236 T CB 1.034 69.274 68.868 -1.048 0.000 0.975 236 T HN 0.484 nan 8.240 nan 0.000 0.509 237 T N 2.768 117.082 114.554 -0.401 0.000 2.847 237 T HA 0.494 4.844 4.350 -0.000 0.000 0.291 237 T C 0.353 175.033 174.700 -0.033 0.000 0.998 237 T CA -0.910 61.083 62.100 -0.178 0.000 0.967 237 T CB 1.064 69.860 68.868 -0.119 0.000 0.954 237 T HN 0.770 nan 8.240 nan 0.000 0.441 238 T N 0.179 114.789 114.554 0.093 0.000 2.918 238 T HA 0.449 4.799 4.350 -0.000 0.000 0.283 238 T C 1.133 175.877 174.700 0.074 0.000 1.001 238 T CA -0.886 61.279 62.100 0.108 0.000 1.041 238 T CB 1.920 70.927 68.868 0.232 0.000 1.028 238 T HN 0.520 nan 8.240 nan 0.000 0.511 239 K N 0.450 120.874 120.400 0.040 0.000 2.262 239 K HA 0.344 4.664 4.320 -0.000 0.000 0.200 239 K C 0.781 177.380 176.600 -0.001 0.000 1.049 239 K CA 0.613 56.905 56.287 0.008 0.000 0.979 239 K CB -0.438 32.055 32.500 -0.013 0.000 0.773 239 K HN 1.160 nan 8.250 nan 0.000 0.474 240 G N 1.045 109.861 108.800 0.028 0.000 2.770 240 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.686 240 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.686 240 G C -1.727 173.173 174.900 -0.000 0.000 1.180 240 G CA -0.735 44.383 45.100 0.030 0.000 0.767 240 G HN 0.248 nan 8.290 nan 0.000 0.646 241 N N 0.916 119.633 118.700 0.029 0.000 2.443 241 N HA 0.368 5.108 4.740 -0.000 0.000 0.269 241 N C 1.101 176.610 175.510 -0.001 0.000 0.985 241 N CA -0.341 52.699 53.050 -0.017 0.000 0.921 241 N CB 1.476 39.976 38.487 0.023 0.000 1.195 241 N HN 0.719 nan 8.380 nan 0.000 0.492 242 E N 2.783 122.915 120.200 -0.113 0.000 2.474 242 E HA -0.017 4.333 4.350 -0.000 0.000 0.195 242 E C -0.456 176.249 176.600 0.174 0.000 1.039 242 E CA 0.381 56.777 56.400 -0.008 0.000 0.881 242 E CB -0.430 29.247 29.700 -0.038 0.000 0.970 242 E HN 0.653 nan 8.360 nan 0.000 0.486 243 H N 0.093 119.256 119.070 0.154 0.000 2.533 243 H HA 0.339 4.894 4.556 -0.000 0.000 0.281 243 H C -0.649 174.861 175.328 0.304 0.000 1.238 243 H CA -0.796 55.383 56.048 0.219 0.000 1.024 243 H CB 0.098 29.981 29.762 0.202 0.000 1.604 243 H HN 0.070 nan 8.280 nan 0.000 0.531 244 C N 2.169 121.699 119.300 0.384 0.000 2.303 244 C HA 0.424 4.884 4.460 -0.000 0.000 0.326 244 C C -0.027 175.208 174.990 0.409 0.000 1.285 244 C CA -0.841 58.369 59.018 0.321 0.000 1.675 244 C CB -1.167 26.788 27.740 0.358 0.000 2.289 244 C HN 0.559 nan 8.230 nan 0.000 0.512 245 F N 1.280 121.388 119.950 0.262 0.000 2.654 245 F HA 0.892 5.419 4.527 -0.000 0.000 0.334 245 F C -0.627 175.326 175.800 0.255 0.000 1.078 245 F CA -1.450 56.685 58.000 0.225 0.000 0.986 245 F CB 0.206 39.312 39.000 0.176 0.000 1.362 245 F HN 0.194 nan 8.300 nan 0.000 0.498 246 V N 2.294 122.455 119.914 0.412 0.000 2.539 246 V HA 0.420 4.540 4.120 -0.000 0.000 0.292 246 V C -0.028 176.264 176.094 0.331 0.000 1.045 246 V CA -0.675 61.796 62.300 0.285 0.000 0.945 246 V CB 1.499 33.452 31.823 0.216 0.000 0.993 246 V HN 0.605 nan 8.190 nan 0.000 0.464 247 I N 5.135 125.849 120.570 0.240 0.000 2.406 247 I HA 0.410 4.580 4.170 -0.000 0.000 0.290 247 I C -0.640 175.588 176.117 0.185 0.000 0.999 247 I CA -0.488 60.957 61.300 0.240 0.000 1.124 247 I CB 1.742 39.874 38.000 0.220 0.000 1.289 247 I HN 0.334 nan 8.210 nan 0.000 0.441 248 L N 7.069 128.399 121.223 0.179 0.000 2.265 248 L HA 0.408 4.747 4.340 -0.000 0.000 0.288 248 L C 0.370 177.340 176.870 0.166 0.000 1.058 248 L CA -0.424 54.512 54.840 0.160 0.000 0.809 248 L CB 0.635 42.791 42.059 0.161 0.000 1.179 248 L HN 0.682 nan 8.230 nan 0.000 0.429 249 R N 1.309 121.900 120.500 0.151 0.000 2.616 249 R HA 0.515 4.855 4.340 -0.000 0.000 0.427 249 R C 0.286 176.672 176.300 0.143 0.000 1.030 249 R CA -0.121 56.073 56.100 0.157 0.000 1.133 249 R CB 0.233 30.627 30.300 0.156 0.000 1.444 249 R HN 0.654 nan 8.270 nan 0.000 0.578 250 G N -0.775 108.107 108.800 0.137 0.000 2.681 250 G HA2 0.277 4.237 3.960 -0.000 0.000 0.220 250 G HA3 0.277 4.237 3.960 -0.000 0.000 0.220 250 G C 0.127 175.082 174.900 0.092 0.000 1.353 250 G CA -0.150 45.024 45.100 0.122 0.000 0.872 250 G HN 1.185 nan 8.290 nan 0.000 0.557 251 G N -2.202 106.646 108.800 0.079 0.000 2.350 251 G HA2 0.488 4.448 3.960 -0.000 0.000 0.282 251 G HA3 0.488 4.448 3.960 -0.000 0.000 0.282 251 G C 0.454 175.385 174.900 0.051 0.000 1.314 251 G CA 0.448 45.583 45.100 0.059 0.000 0.915 251 G HN 1.024 nan 8.290 nan 0.000 0.499 252 K N 0.162 120.586 120.400 0.039 0.000 2.211 252 K HA -0.028 4.292 4.320 -0.000 0.000 0.204 252 K C 2.369 178.989 176.600 0.034 0.000 1.047 252 K CA 1.862 58.169 56.287 0.033 0.000 0.935 252 K CB -0.232 32.283 32.500 0.025 0.000 0.728 252 K HN 0.615 nan 8.250 nan 0.000 0.452 253 K N 1.625 122.047 120.400 0.037 0.000 2.551 253 K HA 0.166 4.486 4.320 -0.000 0.000 0.204 253 K C 0.422 177.047 176.600 0.041 0.000 1.033 253 K CA 0.600 56.907 56.287 0.034 0.000 1.187 253 K CB -0.729 31.791 32.500 0.032 0.000 0.900 253 K HN 0.439 nan 8.250 nan 0.000 0.499 254 G N 0.148 108.978 108.800 0.050 0.000 2.758 254 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.686 254 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.686 254 G C 0.191 175.144 174.900 0.088 0.000 1.389 254 G CA -0.177 44.960 45.100 0.062 0.000 0.845 254 G HN 1.361 nan 8.290 nan 0.000 0.572 255 T N -1.309 113.320 114.554 0.124 0.000 2.906 255 T HA 0.382 4.732 4.350 -0.000 0.000 0.320 255 T C 0.945 175.752 174.700 0.179 0.000 1.088 255 T CA 0.730 62.953 62.100 0.205 0.000 1.120 255 T CB 0.905 69.988 68.868 0.359 0.000 1.000 255 T HN 1.913 nan 8.240 nan 0.000 0.550 256 N N 0.255 119.097 118.700 0.236 0.000 2.536 256 N HA 0.049 4.789 4.740 -0.000 0.000 0.286 256 N C -0.326 175.293 175.510 0.183 0.000 1.577 256 N CA -0.799 52.338 53.050 0.146 0.000 0.883 256 N CB -0.481 38.077 38.487 0.118 0.000 1.390 256 N HN 0.878 nan 8.380 nan 0.000 0.491 257 Y N -0.349 119.987 120.300 0.061 0.000 2.683 257 Y HA 0.441 4.991 4.550 -0.000 0.000 0.297 257 Y C -0.689 175.237 175.900 0.042 0.000 1.147 257 Y CA -1.696 56.447 58.100 0.070 0.000 1.274 257 Y CB -0.344 38.163 38.460 0.078 0.000 1.143 257 Y HN 0.026 nan 8.280 nan 0.000 0.527 258 D N -0.467 119.770 120.400 -0.272 0.000 2.340 258 D HA 0.406 5.045 4.640 -0.000 0.000 0.240 258 D C 0.865 177.103 176.300 -0.104 0.000 1.001 258 D CA -0.271 53.566 54.000 -0.272 0.000 0.888 258 D CB 2.209 42.803 40.800 -0.343 0.000 1.310 258 D HN 0.155 nan 8.370 nan 0.000 0.474 259 A N 2.144 124.917 122.820 -0.079 0.000 1.903 259 A HA -0.298 4.022 4.320 -0.000 0.000 0.219 259 A C 2.090 179.657 177.584 -0.028 0.000 1.191 259 A CA 2.188 54.203 52.037 -0.036 0.000 0.638 259 A CB -0.722 18.258 19.000 -0.033 0.000 0.823 259 A HN 0.715 nan 8.150 nan 0.000 0.451 260 K N -0.605 119.769 120.400 -0.043 0.000 2.057 260 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 260 K C 2.408 178.998 176.600 -0.017 0.000 1.049 260 K CA 1.574 57.843 56.287 -0.029 0.000 0.931 260 K CB -0.158 32.319 32.500 -0.037 0.000 0.714 260 K HN 0.484 nan 8.250 nan 0.000 0.440 261 S N 0.064 115.750 115.700 -0.024 0.000 2.345 261 S HA -0.114 4.355 4.470 -0.000 0.000 0.220 261 S C 1.931 176.544 174.600 0.022 0.000 1.031 261 S CA 1.253 59.454 58.200 0.002 0.000 0.996 261 S CB -0.210 62.992 63.200 0.003 0.000 0.882 261 S HN 0.085 nan 8.310 nan 0.000 0.445 262 V N 2.306 122.234 119.914 0.023 0.000 2.324 262 V HA -0.285 3.835 4.120 -0.000 0.000 0.250 262 V C 2.612 178.726 176.094 0.033 0.000 1.060 262 V CA 1.848 64.172 62.300 0.040 0.000 1.042 262 V CB -1.227 30.620 31.823 0.040 0.000 0.650 262 V HN 0.553 nan 8.190 nan 0.000 0.450 263 A N -0.611 122.221 122.820 0.020 0.000 1.933 263 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 263 A C 2.162 179.759 177.584 0.022 0.000 1.175 263 A CA 1.867 53.915 52.037 0.018 0.000 0.628 263 A CB -0.446 18.559 19.000 0.009 0.000 0.814 263 A HN 0.645 nan 8.150 nan 0.000 0.444 264 E N -0.144 120.069 120.200 0.022 0.000 2.077 264 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 264 E C 2.343 178.963 176.600 0.034 0.000 0.989 264 E CA 0.906 57.320 56.400 0.024 0.000 0.800 264 E CB -0.305 29.408 29.700 0.022 0.000 0.746 264 E HN 0.630 nan 8.360 nan 0.000 0.452 265 A N 2.023 124.869 122.820 0.043 0.000 1.828 265 A HA -0.257 4.063 4.320 -0.000 0.000 0.215 265 A C 1.956 179.571 177.584 0.052 0.000 1.203 265 A CA 1.799 53.869 52.037 0.055 0.000 0.614 265 A CB -0.515 18.527 19.000 0.070 0.000 0.844 265 A HN 0.061 nan 8.150 nan 0.000 0.445 266 K N -0.111 120.319 120.400 0.050 0.000 2.242 266 K HA -0.204 4.116 4.320 -0.000 0.000 0.206 266 K C 2.062 178.686 176.600 0.039 0.000 1.045 266 K CA 1.229 57.544 56.287 0.046 0.000 0.930 266 K CB -0.429 32.094 32.500 0.038 0.000 0.726 266 K HN 0.497 nan 8.250 nan 0.000 0.462 267 A N 1.296 124.136 122.820 0.034 0.000 1.972 267 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 267 A C 1.796 179.398 177.584 0.030 0.000 1.169 267 A CA 1.279 53.333 52.037 0.028 0.000 0.635 267 A CB -0.207 18.807 19.000 0.024 0.000 0.810 267 A HN 0.368 nan 8.150 nan 0.000 0.446 268 Q N -0.612 119.209 119.800 0.035 0.000 2.392 268 Q HA 0.280 4.620 4.340 -0.000 0.000 0.203 268 Q C -0.371 175.654 176.000 0.041 0.000 0.917 268 Q CA -0.243 55.581 55.803 0.035 0.000 0.939 268 Q CB 0.120 28.879 28.738 0.035 0.000 1.063 268 Q HN 0.548 nan 8.270 nan 0.000 0.516 269 L N 4.363 125.615 121.223 0.049 0.000 2.418 269 L HA 0.193 4.533 4.340 -0.000 0.000 0.274 269 L C -1.673 175.227 176.870 0.051 0.000 1.135 269 L CA -1.439 53.435 54.840 0.057 0.000 0.870 269 L CB -0.236 41.863 42.059 0.068 0.000 1.154 269 L HN 0.008 nan 8.230 nan 0.000 0.462 270 P HA 0.141 nan 4.420 nan 0.000 0.275 270 P C -0.639 176.692 177.300 0.051 0.000 1.266 270 P CA -0.672 62.457 63.100 0.047 0.000 0.793 270 P CB 0.730 32.458 31.700 0.048 0.000 1.074 271 A N -0.045 122.802 122.820 0.044 0.000 2.537 271 A HA 0.404 4.724 4.320 -0.000 0.000 0.260 271 A C 1.288 178.902 177.584 0.051 0.000 1.082 271 A CA 0.669 52.732 52.037 0.043 0.000 0.765 271 A CB -1.767 17.253 19.000 0.035 0.000 1.019 271 A HN 0.966 nan 8.150 nan 0.000 0.507 272 G N 2.031 110.865 108.800 0.055 0.000 2.140 272 G HA2 -0.064 3.895 3.960 -0.000 0.000 0.211 272 G HA3 -0.064 3.895 3.960 -0.000 0.000 0.211 272 G C 0.250 175.203 174.900 0.089 0.000 1.013 272 G CA 0.337 45.477 45.100 0.067 0.000 0.705 272 G HN 2.102 nan 8.290 nan 0.000 0.508 273 S N -0.230 115.524 115.700 0.089 0.000 2.499 273 S HA 0.673 5.143 4.470 -0.000 0.000 0.279 273 S C 0.741 175.412 174.600 0.118 0.000 1.219 273 S CA -0.185 58.083 58.200 0.114 0.000 1.062 273 S CB 1.710 64.972 63.200 0.104 0.000 0.978 273 S HN 0.386 nan 8.310 nan 0.000 0.489 274 N N 1.663 120.457 118.700 0.157 0.000 2.245 274 N HA 0.461 5.201 4.740 -0.000 0.000 0.269 274 N C 0.528 176.096 175.510 0.096 0.000 1.278 274 N CA 0.498 53.627 53.050 0.131 0.000 0.920 274 N CB -0.176 38.421 38.487 0.183 0.000 1.012 274 N HN 0.914 nan 8.380 nan 0.000 0.467 275 G N -0.598 108.221 108.800 0.031 0.000 2.356 275 G HA2 0.516 4.476 3.960 -0.000 0.000 0.322 275 G HA3 0.516 4.476 3.960 -0.000 0.000 0.322 275 G C -0.544 174.361 174.900 0.009 0.000 1.125 275 G CA -0.478 44.622 45.100 -0.001 0.000 0.885 275 G HN 0.210 nan 8.290 nan 0.000 0.467 276 L N 1.188 122.455 121.223 0.073 0.000 2.503 276 L HA 0.301 4.641 4.340 -0.000 0.000 0.287 276 L C 0.688 177.608 176.870 0.084 0.000 1.252 276 L CA 0.649 55.567 54.840 0.130 0.000 0.835 276 L CB 0.414 42.541 42.059 0.113 0.000 1.099 276 L HN 0.641 nan 8.230 nan 0.000 0.516 277 M N 1.940 121.646 119.600 0.177 0.000 2.550 277 M HA 0.693 5.173 4.480 -0.000 0.000 0.292 277 M C -1.689 174.698 176.300 0.145 0.000 1.221 277 M CA -0.413 54.966 55.300 0.131 0.000 0.873 277 M CB 2.031 34.792 32.600 0.268 0.000 1.727 277 M HN 0.372 nan 8.290 nan 0.000 0.459 278 I N 2.157 122.778 120.570 0.085 0.000 2.499 278 I HA 0.302 4.472 4.170 -0.000 0.000 0.288 278 I C -1.214 174.934 176.117 0.052 0.000 1.048 278 I CA -0.710 60.665 61.300 0.125 0.000 1.062 278 I CB 1.990 40.114 38.000 0.207 0.000 1.238 278 I HN 0.606 nan 8.210 nan 0.000 0.426 279 D N 5.012 125.481 120.400 0.115 0.000 2.277 279 D HA 0.107 4.747 4.640 -0.000 0.000 0.249 279 D C 0.359 176.757 176.300 0.164 0.000 1.134 279 D CA 0.150 54.201 54.000 0.084 0.000 0.863 279 D CB 0.944 41.839 40.800 0.158 0.000 1.143 279 D HN 0.298 nan 8.370 nan 0.000 0.458 280 Y N 1.480 121.753 120.300 -0.045 0.000 2.243 280 Y HA -0.021 4.529 4.550 -0.000 0.000 0.293 280 Y C 1.894 177.704 175.900 -0.150 0.000 1.124 280 Y CA 0.195 58.224 58.100 -0.120 0.000 1.159 280 Y CB -0.721 37.679 38.460 -0.100 0.000 1.008 280 Y HN 0.257 nan 8.280 nan 0.000 0.527 281 S N -1.782 113.927 115.700 0.014 0.000 2.652 281 S HA 0.284 4.754 4.470 -0.000 0.000 0.267 281 S C -0.173 174.357 174.600 -0.117 0.000 1.201 281 S CA 0.348 58.456 58.200 -0.153 0.000 0.996 281 S CB 0.155 63.125 63.200 -0.383 0.000 1.054 281 S HN 0.601 nan 8.310 nan 0.000 0.561 282 H N -0.888 118.202 119.070 0.035 0.000 1.452 282 H HA -0.229 4.327 4.556 -0.000 0.000 0.090 282 H C 1.404 176.753 175.328 0.035 0.000 0.630 282 H CA 0.866 56.935 56.048 0.036 0.000 1.901 282 H CB -1.602 28.183 29.762 0.038 0.000 2.257 282 H HN 0.713 nan 8.280 nan 0.000 0.961 283 G N -0.124 108.805 108.800 0.215 0.000 2.479 283 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.220 283 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.220 283 G C 1.215 176.177 174.900 0.102 0.000 1.115 283 G CA 1.521 46.699 45.100 0.130 0.000 0.757 283 G HN 0.485 nan 8.290 nan 0.000 0.560 284 N N 0.134 118.882 118.700 0.081 0.000 2.402 284 N HA 0.023 4.763 4.740 -0.000 0.000 0.174 284 N C 2.128 177.571 175.510 -0.111 0.000 1.027 284 N CA 0.523 53.576 53.050 0.005 0.000 0.891 284 N CB 0.069 38.528 38.487 -0.047 0.000 1.016 284 N HN 0.121 nan 8.380 nan 0.000 0.439 285 S N 0.782 116.439 115.700 -0.072 0.000 2.562 285 S HA -0.017 4.453 4.470 -0.000 0.000 0.221 285 S C 0.118 174.698 174.600 -0.032 0.000 0.975 285 S CA -0.204 57.944 58.200 -0.086 0.000 0.918 285 S CB -0.405 62.761 63.200 -0.056 0.000 0.772 285 S HN 0.399 nan 8.310 nan 0.000 0.531 286 N N 1.871 120.576 118.700 0.009 0.000 2.637 286 N HA -0.244 4.496 4.740 -0.000 0.000 0.287 286 N C 0.317 175.841 175.510 0.023 0.000 1.130 286 N CA 0.989 54.056 53.050 0.029 0.000 0.764 286 N CB -1.058 37.447 38.487 0.031 0.000 0.935 286 N HN 0.430 nan 8.380 nan 0.000 0.558 287 K N -2.099 118.325 120.400 0.040 0.000 3.518 287 K HA -0.291 4.029 4.320 -0.000 0.000 0.287 287 K C -0.359 176.265 176.600 0.039 0.000 0.935 287 K CA 1.907 58.221 56.287 0.045 0.000 1.201 287 K CB -0.901 31.620 32.500 0.035 0.000 1.453 287 K HN 0.616 nan 8.250 nan 0.000 0.443 288 D N -0.054 120.347 120.400 0.000 0.000 2.280 288 D HA 0.153 4.793 4.640 -0.000 0.000 0.236 288 D C 0.772 177.040 176.300 -0.054 0.000 1.082 288 D CA -0.508 53.459 54.000 -0.055 0.000 0.834 288 D CB 0.750 41.479 40.800 -0.119 0.000 1.100 288 D HN 0.071 nan 8.370 nan 0.000 0.486 289 F N 4.032 123.964 119.950 -0.031 0.000 2.325 289 F HA 0.086 4.613 4.527 -0.000 0.000 0.299 289 F C 1.676 177.452 175.800 -0.040 0.000 1.090 289 F CA 0.571 58.547 58.000 -0.041 0.000 1.392 289 F CB -0.271 38.711 39.000 -0.031 0.000 1.053 289 F HN 0.204 nan 8.300 nan 0.000 0.521 290 R N 0.688 120.644 120.500 -0.907 0.000 2.285 290 R HA -0.060 4.280 4.340 -0.000 0.000 0.213 290 R C 1.289 177.434 176.300 -0.258 0.000 1.068 290 R CA 0.822 56.551 56.100 -0.618 0.000 1.004 290 R CB -0.698 29.206 30.300 -0.661 0.000 0.873 290 R HN 0.396 nan 8.270 nan 0.000 0.467 291 N N 0.961 119.538 118.700 -0.205 0.000 2.521 291 N HA -0.072 4.668 4.740 -0.000 0.000 0.188 291 N C 1.191 176.597 175.510 -0.172 0.000 1.146 291 N CA 0.578 53.533 53.050 -0.158 0.000 0.893 291 N CB 0.305 38.710 38.487 -0.136 0.000 0.975 291 N HN 0.444 nan 8.380 nan 0.000 0.451 292 Q N 0.472 120.205 119.800 -0.112 0.000 2.016 292 Q HA -0.071 4.269 4.340 -0.000 0.000 0.200 292 Q C -0.701 175.171 176.000 -0.214 0.000 0.978 292 Q CA 1.194 56.929 55.803 -0.114 0.000 0.833 292 Q CB -0.922 27.844 28.738 0.046 0.000 0.895 292 Q HN 0.254 nan 8.270 nan 0.000 0.427 293 P HA -0.237 nan 4.420 nan 0.000 0.216 293 P C 0.969 178.160 177.300 -0.182 0.000 1.150 293 P CA 1.400 64.421 63.100 -0.133 0.000 0.843 293 P CB -0.073 31.585 31.700 -0.069 0.000 0.787 294 K N 0.101 120.402 120.400 -0.165 0.000 1.991 294 K HA -0.153 4.166 4.320 -0.000 0.000 0.212 294 K C 1.829 178.335 176.600 -0.156 0.000 1.049 294 K CA 1.958 58.172 56.287 -0.121 0.000 0.932 294 K CB -0.948 31.504 32.500 -0.079 0.000 0.717 294 K HN -0.135 nan 8.250 nan 0.000 0.441 295 V N 2.275 121.991 119.914 -0.329 0.000 2.313 295 V HA -0.334 3.786 4.120 -0.000 0.000 0.253 295 V C 2.368 178.159 176.094 -0.506 0.000 1.070 295 V CA 2.306 64.303 62.300 -0.505 0.000 1.057 295 V CB -1.053 30.194 31.823 -0.960 0.000 0.653 295 V HN 0.548 nan 8.190 nan 0.000 0.450 296 N N 0.785 119.019 118.700 -0.776 0.000 2.036 296 N HA -0.207 4.533 4.740 -0.000 0.000 0.195 296 N C 1.432 176.832 175.510 -0.184 0.000 1.037 296 N CA 2.200 54.884 53.050 -0.610 0.000 0.855 296 N CB -0.417 37.871 38.487 -0.332 0.000 1.033 296 N HN 0.521 nan 8.380 nan 0.000 0.423 297 D N -0.597 119.729 120.400 -0.123 0.000 2.149 297 D HA -0.104 4.535 4.640 -0.000 0.000 0.198 297 D C 1.923 178.219 176.300 -0.006 0.000 0.990 297 D CA 0.825 54.798 54.000 -0.044 0.000 0.839 297 D CB -0.363 40.414 40.800 -0.038 0.000 0.948 297 D HN 0.189 nan 8.370 nan 0.000 0.460 298 V N 0.212 120.143 119.914 0.029 0.000 2.871 298 V HA -0.109 4.011 4.120 -0.000 0.000 0.256 298 V C 2.292 178.417 176.094 0.052 0.000 1.082 298 V CA 0.751 63.078 62.300 0.045 0.000 1.105 298 V CB -0.017 31.850 31.823 0.073 0.000 0.713 298 V HN 0.078 nan 8.190 nan 0.000 0.473 299 V N -2.093 117.873 119.914 0.087 0.000 2.492 299 V HA -0.122 3.998 4.120 -0.000 0.000 0.241 299 V C 2.431 178.574 176.094 0.082 0.000 1.041 299 V CA 1.252 63.622 62.300 0.117 0.000 1.057 299 V CB -0.440 31.518 31.823 0.225 0.000 0.711 299 V HN 0.549 nan 8.190 nan 0.000 0.468 300 C N 0.442 119.785 119.300 0.072 0.000 2.385 300 C HA -0.276 4.184 4.460 -0.000 0.000 0.275 300 C C 2.844 177.852 174.990 0.031 0.000 1.199 300 C CA 2.258 61.307 59.018 0.052 0.000 1.782 300 C CB -0.778 26.980 27.740 0.030 0.000 2.068 300 C HN 0.707 nan 8.230 nan 0.000 0.471 301 E N -0.225 119.988 120.200 0.021 0.000 2.051 301 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 301 E C 2.138 178.746 176.600 0.012 0.000 0.991 301 E CA 1.323 57.729 56.400 0.010 0.000 0.799 301 E CB -0.276 29.425 29.700 0.001 0.000 0.748 301 E HN 0.710 nan 8.360 nan 0.000 0.449 302 Q N 0.152 119.963 119.800 0.018 0.000 2.234 302 Q HA -0.150 4.190 4.340 -0.000 0.000 0.206 302 Q C 2.263 178.275 176.000 0.020 0.000 0.980 302 Q CA 1.261 57.074 55.803 0.017 0.000 0.869 302 Q CB -0.044 28.708 28.738 0.024 0.000 0.912 302 Q HN 0.422 nan 8.270 nan 0.000 0.436 303 I N 0.464 121.050 120.570 0.027 0.000 2.130 303 I HA -0.227 3.943 4.170 -0.000 0.000 0.234 303 I C 2.439 178.564 176.117 0.013 0.000 1.067 303 I CA 0.820 62.134 61.300 0.023 0.000 1.339 303 I CB -0.566 37.451 38.000 0.030 0.000 1.073 303 I HN 0.139 nan 8.210 nan 0.000 0.405 304 A N 0.778 123.606 122.820 0.012 0.000 2.009 304 A HA -0.232 4.088 4.320 -0.000 0.000 0.222 304 A C 1.660 179.247 177.584 0.004 0.000 1.175 304 A CA 1.968 54.009 52.037 0.007 0.000 0.651 304 A CB -0.774 18.229 19.000 0.005 0.000 0.815 304 A HN 0.518 nan 8.150 nan 0.000 0.459 305 N N -0.558 118.145 118.700 0.005 0.000 2.346 305 N HA 0.242 4.982 4.740 -0.000 0.000 0.225 305 N C 0.827 176.339 175.510 0.003 0.000 1.144 305 N CA 0.898 53.949 53.050 0.003 0.000 0.837 305 N CB 0.248 38.736 38.487 0.001 0.000 1.069 305 N HN 0.675 nan 8.380 nan 0.000 0.487 306 G N 1.172 109.975 108.800 0.004 0.000 2.142 306 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.225 306 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.225 306 G C -0.180 174.724 174.900 0.007 0.000 1.015 306 G CA -0.185 44.918 45.100 0.005 0.000 0.716 306 G HN 0.360 nan 8.290 nan 0.000 0.508 307 E N 0.492 120.698 120.200 0.009 0.000 2.130 307 E HA 0.503 4.853 4.350 -0.000 0.000 0.284 307 E C 1.177 177.783 176.600 0.011 0.000 1.018 307 E CA -0.727 55.681 56.400 0.013 0.000 0.817 307 E CB 0.241 29.952 29.700 0.018 0.000 1.078 307 E HN 0.153 nan 8.360 nan 0.000 0.396 308 N N 3.521 122.226 118.700 0.010 0.000 2.373 308 N HA 0.027 4.767 4.740 -0.000 0.000 0.181 308 N C 0.870 176.383 175.510 0.006 0.000 1.082 308 N CA 0.765 53.818 53.050 0.005 0.000 0.885 308 N CB 0.401 38.891 38.487 0.004 0.000 0.977 308 N HN 0.511 nan 8.380 nan 0.000 0.462 309 A N 0.869 123.698 122.820 0.015 0.000 2.066 309 A HA 0.085 4.405 4.320 -0.000 0.000 0.218 309 A C 1.109 178.705 177.584 0.020 0.000 1.157 309 A CA 0.335 52.385 52.037 0.022 0.000 0.670 309 A CB -0.244 18.776 19.000 0.034 0.000 0.804 309 A HN 0.150 nan 8.150 nan 0.000 0.453 310 I N 1.606 122.188 120.570 0.019 0.000 2.294 310 I HA 0.053 4.223 4.170 -0.000 0.000 0.295 310 I C 1.502 177.609 176.117 -0.016 0.000 1.098 310 I CA 0.210 61.521 61.300 0.018 0.000 1.277 310 I CB 1.040 39.065 38.000 0.041 0.000 1.434 310 I HN 0.347 nan 8.210 nan 0.000 0.498 311 T N 0.993 115.514 114.554 -0.055 0.000 3.037 311 T HA 0.283 4.633 4.350 -0.000 0.000 0.252 311 T C 0.735 175.352 174.700 -0.139 0.000 1.073 311 T CA 0.072 62.110 62.100 -0.104 0.000 1.091 311 T CB 0.545 69.322 68.868 -0.153 0.000 0.935 311 T HN 0.583 nan 8.240 nan 0.000 0.488 312 G N 0.582 109.299 108.800 -0.138 0.000 2.684 312 G HA2 0.609 4.569 3.960 -0.000 0.000 0.290 312 G HA3 0.609 4.569 3.960 -0.000 0.000 0.290 312 G C -1.497 173.327 174.900 -0.126 0.000 1.425 312 G CA -0.273 44.730 45.100 -0.162 0.000 0.822 312 G HN 0.924 nan 8.290 nan 0.000 0.482 313 V N -2.304 117.494 119.914 -0.193 0.000 3.114 313 V HA 0.875 4.995 4.120 -0.000 0.000 0.308 313 V C -0.535 175.347 176.094 -0.354 0.000 1.168 313 V CA -1.187 60.927 62.300 -0.309 0.000 1.015 313 V CB 1.989 33.495 31.823 -0.529 0.000 1.050 313 V HN 0.825 nan 8.190 nan 0.000 0.433 314 M N 3.172 122.537 119.600 -0.392 0.000 2.456 314 M HA 0.705 5.185 4.480 -0.000 0.000 0.324 314 M C -1.363 174.741 176.300 -0.328 0.000 1.124 314 M CA -0.552 54.588 55.300 -0.266 0.000 0.959 314 M CB 2.182 34.726 32.600 -0.093 0.000 1.692 314 M HN 0.690 nan 8.290 nan 0.000 0.444 315 I N 1.724 122.177 120.570 -0.195 0.000 2.571 315 I HA 0.243 4.413 4.170 -0.000 0.000 0.289 315 I C -0.817 175.262 176.117 -0.064 0.000 1.115 315 I CA -0.531 60.711 61.300 -0.098 0.000 1.045 315 I CB 2.376 40.353 38.000 -0.039 0.000 1.238 315 I HN 0.622 nan 8.210 nan 0.000 0.424 316 E N 5.052 125.211 120.200 -0.068 0.000 2.035 316 E HA 0.384 4.734 4.350 -0.000 0.000 0.271 316 E C -0.731 175.852 176.600 -0.028 0.000 0.953 316 E CA -0.325 56.015 56.400 -0.099 0.000 0.777 316 E CB 1.443 31.036 29.700 -0.179 0.000 1.104 316 E HN 0.616 nan 8.360 nan 0.000 0.408 317 S N 2.816 118.521 115.700 0.008 0.000 2.627 317 S HA 0.600 5.070 4.470 -0.000 0.000 0.283 317 S C -0.541 174.093 174.600 0.057 0.000 1.127 317 S CA -0.762 57.500 58.200 0.104 0.000 0.863 317 S CB 2.297 65.661 63.200 0.272 0.000 1.121 317 S HN 0.401 nan 8.310 nan 0.000 0.479 318 N N -0.509 118.280 118.700 0.149 0.000 3.566 318 N HA 0.544 5.284 4.740 -0.000 0.000 0.354 318 N C 0.546 176.271 175.510 0.358 0.000 1.632 318 N CA -0.638 52.455 53.050 0.072 0.000 0.690 318 N CB 0.591 39.035 38.487 -0.073 0.000 2.273 318 N HN 0.602 nan 8.380 nan 0.000 0.643 319 I N -0.048 120.634 120.570 0.186 0.000 2.852 319 I HA 0.142 4.312 4.170 -0.000 0.000 0.264 319 I C -0.268 175.956 176.117 0.178 0.000 1.179 319 I CA 0.729 62.129 61.300 0.167 0.000 1.480 319 I CB -0.084 37.962 38.000 0.077 0.000 1.111 319 I HN 0.305 nan 8.210 nan 0.000 0.441 320 N N 0.797 119.560 118.700 0.105 0.000 2.416 320 N HA 0.202 4.942 4.740 -0.000 0.000 0.276 320 N C -0.946 174.556 175.510 -0.014 0.000 1.261 320 N CA -0.538 52.557 53.050 0.075 0.000 0.790 320 N CB 1.858 40.383 38.487 0.063 0.000 1.554 320 N HN 0.097 nan 8.380 nan 0.000 0.481 321 E N 0.021 120.192 120.200 -0.047 0.000 2.405 321 E HA 0.524 4.874 4.350 -0.000 0.000 0.253 321 E C 0.547 176.907 176.600 -0.401 0.000 1.257 321 E CA -0.541 55.698 56.400 -0.269 0.000 0.960 321 E CB 0.412 30.023 29.700 -0.150 0.000 1.077 321 E HN 0.672 nan 8.360 nan 0.000 0.512 322 G N 0.754 109.010 108.800 -0.907 0.000 2.828 322 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.463 322 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.463 322 G C -0.725 173.971 174.900 -0.339 0.000 1.394 322 G CA -0.124 44.631 45.100 -0.575 0.000 0.862 322 G HN 1.045 nan 8.290 nan 0.000 0.540 323 N N -0.304 118.284 118.700 -0.187 0.000 2.469 323 N HA 0.785 5.525 4.740 -0.000 0.000 0.286 323 N C -0.442 175.010 175.510 -0.096 0.000 1.275 323 N CA -0.143 52.826 53.050 -0.134 0.000 0.790 323 N CB 2.414 40.846 38.487 -0.093 0.000 1.446 323 N HN 1.287 nan 8.380 nan 0.000 0.501 327 P HA 0.289 nan 4.420 nan 0.000 0.291 327 P C 0.113 177.400 177.300 -0.022 0.000 1.287 327 P CA -0.434 62.649 63.100 -0.028 0.000 0.767 327 P CB 0.775 32.460 31.700 -0.025 0.000 1.290 328 A N -0.612 122.199 122.820 -0.014 0.000 3.293 328 A HA 0.399 4.719 4.320 -0.000 0.000 0.282 328 A C 0.373 177.951 177.584 -0.010 0.000 1.394 328 A CA -0.106 51.925 52.037 -0.010 0.000 1.118 328 A CB -0.941 18.055 19.000 -0.005 0.000 1.133 328 A HN 0.663 nan 8.150 nan 0.000 0.627 333 G N 1.278 110.070 108.800 -0.013 0.000 3.159 333 G HA2 0.460 4.420 3.960 -0.000 0.000 0.232 333 G HA3 0.460 4.420 3.960 -0.000 0.000 0.232 333 G C 0.454 175.352 174.900 -0.002 0.000 1.116 333 G CA -0.126 44.971 45.100 -0.004 0.000 0.767 333 G HN 0.587 nan 8.290 nan 0.000 0.547 334 L N 0.883 122.099 121.223 -0.012 0.000 2.510 334 L HA 0.296 4.636 4.340 -0.000 0.000 0.300 334 L C 1.224 178.104 176.870 0.016 0.000 1.283 334 L CA 0.740 55.570 54.840 -0.017 0.000 0.834 334 L CB -0.186 41.847 42.059 -0.043 0.000 1.085 334 L HN 0.236 nan 8.230 nan 0.000 0.545 335 K N 0.998 121.406 120.400 0.013 0.000 2.154 335 K HA 0.316 4.636 4.320 -0.000 0.000 0.264 335 K C -0.633 176.019 176.600 0.088 0.000 1.008 335 K CA -0.405 55.912 56.287 0.049 0.000 0.937 335 K CB 0.186 32.702 32.500 0.027 0.000 1.002 335 K HN 0.499 nan 8.250 nan 0.000 0.469 336 Y N 0.019 120.310 120.300 -0.014 0.000 2.300 336 Y HA 0.387 4.937 4.550 -0.000 0.000 0.328 336 Y C 1.730 177.621 175.900 -0.014 0.000 1.270 336 Y CA 0.933 59.022 58.100 -0.017 0.000 1.352 336 Y CB 1.269 39.715 38.460 -0.023 0.000 1.286 336 Y HN 1.085 nan 8.280 nan 0.000 0.536 337 G N 1.831 110.350 108.800 -0.468 0.000 2.238 337 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.270 337 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.270 337 G C -0.450 174.375 174.900 -0.124 0.000 0.977 337 G CA 0.629 45.579 45.100 -0.250 0.000 0.639 337 G HN 0.658 nan 8.290 nan 0.000 0.544 338 V N 2.155 122.014 119.914 -0.090 0.000 2.370 338 V HA 0.588 4.707 4.120 -0.000 0.000 0.279 338 V C 1.073 177.113 176.094 -0.090 0.000 1.029 338 V CA -0.254 61.993 62.300 -0.088 0.000 0.870 338 V CB 1.351 33.130 31.823 -0.073 0.000 0.984 338 V HN 0.821 nan 8.190 nan 0.000 0.451 339 S N 5.412 121.046 115.700 -0.110 0.000 2.587 339 S HA 0.289 4.759 4.470 -0.000 0.000 0.260 339 S C 0.681 175.128 174.600 -0.255 0.000 1.353 339 S CA -0.082 58.041 58.200 -0.129 0.000 0.995 339 S CB 0.379 63.516 63.200 -0.106 0.000 0.912 339 S HN 0.778 nan 8.310 nan 0.000 0.568 340 I N -2.028 118.293 120.570 -0.415 0.000 3.974 340 I HA 0.246 4.416 4.170 -0.000 0.000 0.334 340 I C 0.584 176.608 176.117 -0.154 0.000 1.437 340 I CA -0.508 60.557 61.300 -0.390 0.000 1.113 340 I CB -0.698 36.874 38.000 -0.713 0.000 1.063 340 I HN 0.773 nan 8.210 nan 0.000 0.400 341 T N -3.026 111.485 114.554 -0.071 0.000 2.511 341 T HA 0.326 4.676 4.350 -0.000 0.000 0.209 341 T C -0.120 174.585 174.700 0.009 0.000 0.805 341 T CA -0.515 61.608 62.100 0.037 0.000 1.241 341 T CB 0.046 68.995 68.868 0.134 0.000 1.785 341 T HN -0.056 nan 8.240 nan 0.000 0.492 342 D N 1.896 122.320 120.400 0.039 0.000 2.506 342 D HA 0.439 5.079 4.640 -0.000 0.000 0.234 342 D C 0.202 176.472 176.300 -0.051 0.000 1.143 342 D CA 0.288 54.300 54.000 0.021 0.000 0.871 342 D CB 0.470 41.301 40.800 0.052 0.000 1.190 342 D HN 0.843 nan 8.370 nan 0.000 0.459 343 A N 1.930 124.711 122.820 -0.065 0.000 2.401 343 A HA 0.402 4.722 4.320 -0.000 0.000 0.259 343 A C -0.011 177.429 177.584 -0.241 0.000 1.103 343 A CA -0.442 51.471 52.037 -0.205 0.000 0.789 343 A CB 0.274 19.145 19.000 -0.215 0.000 1.035 343 A HN 0.654 nan 8.150 nan 0.000 0.491 344 C N 1.798 120.884 119.300 -0.356 0.000 2.562 344 C HA 0.673 5.133 4.460 -0.000 0.000 0.332 344 C C 0.542 175.353 174.990 -0.299 0.000 1.201 344 C CA -0.796 58.088 59.018 -0.223 0.000 1.803 344 C CB 0.645 28.303 27.740 -0.137 0.000 2.328 344 C HN 0.853 nan 8.230 nan 0.000 0.500 345 I N 1.127 121.705 120.570 0.014 0.000 2.696 345 I HA 0.573 4.743 4.170 -0.000 0.000 0.284 345 I C 0.769 176.951 176.117 0.108 0.000 1.129 345 I CA 0.217 61.616 61.300 0.164 0.000 1.410 345 I CB -0.007 38.130 38.000 0.229 0.000 1.399 345 I HN 0.780 nan 8.210 nan 0.000 0.579 346 G N 3.764 112.647 108.800 0.138 0.000 2.699 346 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.246 346 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.246 346 G C 0.326 175.375 174.900 0.248 0.000 1.219 346 G CA -0.485 44.714 45.100 0.164 0.000 0.866 346 G HN 1.104 nan 8.290 nan 0.000 0.572 347 W N 0.364 121.701 121.300 0.062 0.000 2.333 347 W HA -0.180 4.480 4.660 -0.000 0.000 0.316 347 W C 2.169 178.695 176.519 0.012 0.000 1.215 347 W CA 1.542 58.906 57.345 0.032 0.000 1.278 347 W CB 0.147 29.608 29.460 0.002 0.000 1.154 347 W HN 0.681 nan 8.180 nan 0.000 0.486 348 E N 0.213 120.363 120.200 -0.083 0.000 2.033 348 E HA -0.244 4.106 4.350 -0.000 0.000 0.199 348 E C 1.990 178.469 176.600 -0.201 0.000 1.011 348 E CA 2.977 59.234 56.400 -0.237 0.000 0.815 348 E CB -1.237 28.421 29.700 -0.070 0.000 0.755 348 E HN 0.129 nan 8.360 nan 0.000 0.451 349 T N 0.239 114.759 114.554 -0.057 0.000 2.802 349 T HA -0.197 4.153 4.350 -0.000 0.000 0.269 349 T C 1.757 176.422 174.700 -0.059 0.000 1.062 349 T CA 1.831 63.918 62.100 -0.022 0.000 1.133 349 T CB -0.519 68.390 68.868 0.069 0.000 0.852 349 T HN 0.233 nan 8.240 nan 0.000 0.485 350 T N 1.524 116.010 114.554 -0.115 0.000 2.939 350 T HA 0.023 4.373 4.350 -0.000 0.000 0.254 350 T C 1.919 176.432 174.700 -0.312 0.000 1.041 350 T CA 0.588 62.606 62.100 -0.136 0.000 1.142 350 T CB -0.110 68.756 68.868 -0.004 0.000 0.874 350 T HN 0.489 nan 8.240 nan 0.000 0.452 351 E N 1.289 121.126 120.200 -0.605 0.000 2.130 351 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 351 E C 1.719 178.151 176.600 -0.279 0.000 0.998 351 E CA 1.202 57.267 56.400 -0.558 0.000 0.806 351 E CB -0.116 29.197 29.700 -0.644 0.000 0.738 351 E HN 0.474 nan 8.360 nan 0.000 0.459 352 D N 0.072 120.344 120.400 -0.213 0.000 2.149 352 D HA -0.068 4.572 4.640 -0.000 0.000 0.206 352 D C 2.216 178.469 176.300 -0.079 0.000 0.967 352 D CA 0.524 54.449 54.000 -0.124 0.000 0.848 352 D CB -0.218 40.521 40.800 -0.101 0.000 0.998 352 D HN -0.009 nan 8.370 nan 0.000 0.474 353 V N 1.751 121.629 119.914 -0.061 0.000 2.282 353 V HA -0.256 3.864 4.120 -0.000 0.000 0.249 353 V C 2.697 178.800 176.094 0.015 0.000 1.057 353 V CA 1.376 63.674 62.300 -0.004 0.000 1.032 353 V CB -0.566 31.285 31.823 0.047 0.000 0.645 353 V HN 0.191 nan 8.190 nan 0.000 0.447 354 L N -0.959 120.253 121.223 -0.018 0.000 2.027 354 L HA -0.176 4.164 4.340 -0.000 0.000 0.206 354 L C 2.780 179.635 176.870 -0.025 0.000 1.074 354 L CA 1.678 56.510 54.840 -0.014 0.000 0.745 354 L CB -0.575 41.459 42.059 -0.042 0.000 0.898 354 L HN 0.199 nan 8.230 nan 0.000 0.433 355 R N 0.192 120.661 120.500 -0.053 0.000 2.091 355 R HA -0.229 4.111 4.340 -0.000 0.000 0.238 355 R C 2.351 178.635 176.300 -0.027 0.000 1.136 355 R CA 1.716 57.788 56.100 -0.046 0.000 0.959 355 R CB -0.218 30.043 30.300 -0.064 0.000 0.856 355 R HN 0.219 nan 8.270 nan 0.000 0.437 356 K N 0.642 121.028 120.400 -0.023 0.000 2.211 356 K HA -0.104 4.216 4.320 -0.000 0.000 0.203 356 K C 1.964 178.567 176.600 0.005 0.000 1.050 356 K CA 0.894 57.174 56.287 -0.012 0.000 0.945 356 K CB 0.003 32.494 32.500 -0.014 0.000 0.732 356 K HN 0.172 nan 8.250 nan 0.000 0.451 357 L N 0.312 121.546 121.223 0.018 0.000 2.027 357 L HA -0.126 4.214 4.340 -0.000 0.000 0.206 357 L C 2.428 179.306 176.870 0.013 0.000 1.074 357 L CA 1.325 56.186 54.840 0.035 0.000 0.745 357 L CB -0.468 41.623 42.059 0.054 0.000 0.898 357 L HN 0.296 nan 8.230 nan 0.000 0.433 358 A N -0.068 122.752 122.820 0.001 0.000 1.892 358 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 358 A C 2.436 180.017 177.584 -0.005 0.000 1.188 358 A CA 2.075 54.108 52.037 -0.006 0.000 0.631 358 A CB -0.964 18.028 19.000 -0.013 0.000 0.822 358 A HN 0.547 nan 8.150 nan 0.000 0.447 359 A N -0.220 122.596 122.820 -0.006 0.000 1.883 359 A HA 0.074 4.394 4.320 -0.000 0.000 0.217 359 A C 2.531 180.114 177.584 -0.002 0.000 1.186 359 A CA 2.492 54.526 52.037 -0.006 0.000 0.624 359 A CB -1.164 17.831 19.000 -0.009 0.000 0.822 359 A HN 1.256 nan 8.150 nan 0.000 0.444 360 A N -0.792 122.030 122.820 0.004 0.000 2.019 360 A HA 0.037 4.357 4.320 -0.000 0.000 0.219 360 A C 2.179 179.767 177.584 0.006 0.000 1.164 360 A CA 1.789 53.831 52.037 0.008 0.000 0.644 360 A CB -0.728 18.284 19.000 0.019 0.000 0.805 360 A HN 0.412 nan 8.150 nan 0.000 0.449 361 V N -0.516 119.400 119.914 0.003 0.000 2.323 361 V HA -0.197 3.923 4.120 -0.000 0.000 0.244 361 V C 2.533 178.625 176.094 -0.004 0.000 1.041 361 V CA 1.985 64.284 62.300 -0.002 0.000 1.025 361 V CB -0.770 31.049 31.823 -0.007 0.000 0.656 361 V HN 0.513 nan 8.190 nan 0.000 0.451 362 R N -0.192 120.305 120.500 -0.004 0.000 2.091 362 R HA -0.239 4.101 4.340 -0.000 0.000 0.238 362 R C 2.453 178.751 176.300 -0.004 0.000 1.136 362 R CA 1.838 57.935 56.100 -0.005 0.000 0.959 362 R CB -0.297 29.999 30.300 -0.006 0.000 0.856 362 R HN 0.418 nan 8.270 nan 0.000 0.437 363 Q N 0.673 120.471 119.800 -0.003 0.000 2.119 363 Q HA -0.133 4.207 4.340 -0.000 0.000 0.201 363 Q C 1.888 177.888 176.000 -0.001 0.000 0.972 363 Q CA 1.581 57.383 55.803 -0.002 0.000 0.847 363 Q CB -0.115 28.622 28.738 -0.001 0.000 0.903 363 Q HN 0.168 nan 8.270 nan 0.000 0.433 364 R N -0.412 120.088 120.500 -0.000 0.000 2.096 364 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 364 R C 2.124 178.423 176.300 -0.002 0.000 1.127 364 R CA 1.295 57.395 56.100 0.000 0.000 0.968 364 R CB -0.030 30.270 30.300 0.001 0.000 0.861 364 R HN 0.182 nan 8.270 nan 0.000 0.440 365 R N 0.236 120.735 120.500 -0.003 0.000 2.083 365 R HA -0.189 4.151 4.340 -0.000 0.000 0.237 365 R C 2.222 178.521 176.300 -0.003 0.000 1.137 365 R CA 1.741 57.839 56.100 -0.004 0.000 0.951 365 R CB -0.455 29.842 30.300 -0.005 0.000 0.851 365 R HN 0.268 nan 8.270 nan 0.000 0.434 366 E N 1.114 121.312 120.200 -0.003 0.000 2.021 366 E HA -0.174 4.176 4.350 -0.000 0.000 0.200 366 E C 1.851 178.450 176.600 -0.001 0.000 1.015 366 E CA 1.794 58.193 56.400 -0.002 0.000 0.824 366 E CB -0.373 29.326 29.700 -0.002 0.000 0.762 366 E HN 0.069 nan 8.360 nan 0.000 0.454 367 V N 1.719 121.632 119.914 -0.001 0.000 2.909 367 V HA -0.274 3.846 4.120 -0.000 0.000 0.265 367 V C 1.671 177.765 176.094 -0.000 0.000 1.128 367 V CA 1.980 64.280 62.300 -0.000 0.000 1.149 367 V CB -0.786 31.037 31.823 0.000 0.000 0.725 367 V HN 0.311 nan 8.190 nan 0.000 0.511 368 N N -0.384 118.316 118.700 -0.000 0.000 2.591 368 N HA 0.250 4.990 4.740 -0.000 0.000 0.200 368 N C 0.657 176.167 175.510 -0.000 0.000 1.040 368 N CA 1.260 54.310 53.050 -0.000 0.000 0.911 368 N CB 0.584 39.071 38.487 -0.001 0.000 1.259 368 N HN 0.592 nan 8.380 nan 0.000 0.438 369 K N 0.000 120.399 120.400 -0.001 0.000 2.780 369 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 369 K CA 0.000 nan 56.287 nan 0.000 0.838 369 K CB 0.000 nan 32.500 nan 0.000 1.064 369 K HN 0.000 nan 8.250 nan 0.000 0.543