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_F DATA FIRST_RESID 18 DATA SEQUENCE GAEEDVRILG YDPLASPALL QVQIPATPTS LETAKRGRRE AIDIITGKDD DATA SEQUENCE RVLVIVGPCS IHDLEAAQEY ALRLKKLSDE LKGDLSIIMR AYLEKXXXXX DATA SEQUENCE GWKGLINDPD VNNTFNINKG LQSARQLFVN LTNIGLPIGS EMLDTISPQY DATA SEQUENCE LADLVSFGAI GARTTESQLH RELASGLSFP VGFKNGTDGT LNVAVDACQA DATA SEQUENCE AAHSHHFMSV TKHGVAAITT TKGNEHCFVI LRGGKKGTNY DAKSVAEAKA DATA SEQUENCE QLPAGSNGLM IDYSHGNSNK DFRNQPKVND VVCEQIANGE NAITGVMIES DATA SEQUENCE NINEGNQGIP XXGKAGLKYG VSITDACIGW ETTEDVLRKL AAAVRQRREV DATA SEQUENCE NKK 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 18 G HA2 0.000 nan 3.960 nan 0.000 0.244 18 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 18 G C 0.000 174.905 174.900 0.008 0.000 0.946 18 G CA 0.000 45.104 45.100 0.007 0.000 0.502 19 A N 0.445 123.270 122.820 0.009 0.000 2.290 19 A HA 0.764 5.084 4.320 -0.000 0.000 0.310 19 A C 0.084 177.676 177.584 0.013 0.000 1.202 19 A CA -0.478 51.565 52.037 0.010 0.000 0.837 19 A CB 0.955 19.961 19.000 0.010 0.000 1.139 19 A HN 0.393 nan 8.150 nan 0.000 0.509 20 E N 2.508 122.716 120.200 0.013 0.000 2.089 20 E HA 0.386 4.736 4.350 -0.000 0.000 0.284 20 E C -0.496 176.115 176.600 0.019 0.000 1.023 20 E CA -0.022 56.387 56.400 0.015 0.000 0.819 20 E CB 0.427 30.135 29.700 0.013 0.000 1.076 20 E HN 0.724 nan 8.360 nan 0.000 0.396 21 E N 2.976 123.191 120.200 0.025 0.000 2.449 21 E HA 0.130 4.480 4.350 -0.000 0.000 0.278 21 E C -0.830 175.796 176.600 0.042 0.000 0.992 21 E CA -0.877 55.543 56.400 0.034 0.000 0.807 21 E CB 1.185 30.909 29.700 0.040 0.000 1.350 21 E HN 0.447 nan 8.360 nan 0.000 0.462 22 D N 0.265 120.696 120.400 0.052 0.000 2.913 22 D HA -0.183 4.457 4.640 -0.000 0.000 0.228 22 D C 1.311 177.627 176.300 0.026 0.000 1.180 22 D CA 1.206 55.237 54.000 0.052 0.000 0.761 22 D CB -1.598 39.264 40.800 0.105 0.000 1.085 22 D HN 0.366 nan 8.370 nan 0.000 0.420 23 V N -2.298 117.627 119.914 0.019 0.000 2.720 23 V HA -0.151 3.969 4.120 -0.000 0.000 0.256 23 V C 1.760 177.854 176.094 0.001 0.000 1.082 23 V CA 1.504 63.811 62.300 0.011 0.000 1.101 23 V CB -0.235 31.594 31.823 0.010 0.000 0.693 23 V HN 0.211 nan 8.190 nan 0.000 0.479 24 R N -0.044 120.452 120.500 -0.006 0.000 2.468 24 R HA 0.429 4.768 4.340 -0.000 0.000 0.280 24 R C -0.338 175.937 176.300 -0.041 0.000 0.963 24 R CA -0.282 55.807 56.100 -0.018 0.000 1.083 24 R CB 0.589 30.880 30.300 -0.016 0.000 1.200 24 R HN 0.375 nan 8.270 nan 0.000 0.541 25 I N 2.215 122.756 120.570 -0.049 0.000 2.330 25 I HA 0.086 4.256 4.170 -0.000 0.000 0.286 25 I C 1.361 177.420 176.117 -0.097 0.000 1.025 25 I CA -0.222 61.008 61.300 -0.116 0.000 1.197 25 I CB 1.272 39.179 38.000 -0.155 0.000 1.358 25 I HN 0.085 nan 8.210 nan 0.000 0.467 26 L N 5.288 126.455 121.223 -0.093 0.000 2.275 26 L HA 0.097 4.437 4.340 -0.000 0.000 0.215 26 L C 1.043 177.881 176.870 -0.054 0.000 1.119 26 L CA 0.430 55.239 54.840 -0.052 0.000 0.790 26 L CB -0.333 41.708 42.059 -0.031 0.000 0.919 26 L HN 0.827 nan 8.230 nan 0.000 0.443 27 G N -2.061 106.658 108.800 -0.135 0.000 2.352 27 G HA2 0.186 4.146 3.960 -0.000 0.000 0.305 27 G HA3 0.186 4.146 3.960 -0.000 0.000 0.305 27 G C -1.768 173.023 174.900 -0.182 0.000 1.537 27 G CA -0.920 44.135 45.100 -0.075 0.000 0.959 27 G HN -0.182 nan 8.290 nan 0.000 0.668 28 Y N 0.234 120.545 120.300 0.017 0.000 2.453 28 Y HA 0.696 5.246 4.550 -0.000 0.000 0.326 28 Y C 0.252 176.164 175.900 0.020 0.000 1.186 28 Y CA -0.584 57.526 58.100 0.018 0.000 1.200 28 Y CB 1.924 40.393 38.460 0.015 0.000 1.247 28 Y HN 0.385 nan 8.280 nan 0.000 0.482 29 D N 1.746 122.253 120.400 0.178 0.000 2.738 29 D HA 0.290 4.930 4.640 -0.000 0.000 0.237 29 D C -2.536 173.824 176.300 0.100 0.000 1.123 29 D CA -1.320 52.746 54.000 0.110 0.000 0.856 29 D CB 1.800 42.644 40.800 0.073 0.000 1.552 29 D HN 0.327 nan 8.370 nan 0.000 0.480 30 P HA 0.163 nan 4.420 nan 0.000 0.265 30 P C -0.854 176.486 177.300 0.066 0.000 1.193 30 P CA -0.430 62.708 63.100 0.064 0.000 0.765 30 P CB 0.877 32.607 31.700 0.050 0.000 0.823 31 L N 2.683 123.951 121.223 0.075 0.000 2.376 31 L HA 0.612 4.952 4.340 -0.000 0.000 0.275 31 L C -0.264 176.674 176.870 0.113 0.000 0.987 31 L CA -0.869 54.024 54.840 0.089 0.000 0.828 31 L CB 1.582 43.701 42.059 0.101 0.000 1.249 31 L HN 0.580 nan 8.230 nan 0.000 0.409 32 A N 3.388 126.280 122.820 0.121 0.000 2.540 32 A HA 0.449 4.769 4.320 -0.000 0.000 0.239 32 A C 0.591 178.285 177.584 0.183 0.000 1.061 32 A CA 0.523 52.637 52.037 0.129 0.000 0.758 32 A CB -0.306 18.767 19.000 0.122 0.000 0.991 32 A HN 0.991 nan 8.150 nan 0.000 0.502 33 S N 2.702 118.446 115.700 0.073 0.000 2.600 33 S HA 0.352 4.821 4.470 -0.000 0.000 0.265 33 S C -1.885 172.548 174.600 -0.277 0.000 1.325 33 S CA -0.663 57.508 58.200 -0.049 0.000 1.002 33 S CB 0.481 63.656 63.200 -0.042 0.000 0.921 33 S HN 0.443 nan 8.310 nan 0.000 0.554 34 P HA -0.047 nan 4.420 nan 0.000 0.214 34 P C 1.736 178.805 177.300 -0.386 0.000 1.163 34 P CA 2.040 64.606 63.100 -0.889 0.000 0.883 34 P CB -0.332 30.867 31.700 -0.836 0.000 0.788 35 A N -0.632 121.981 122.820 -0.345 0.000 1.917 35 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 35 A C 2.185 179.677 177.584 -0.153 0.000 1.182 35 A CA 1.874 53.741 52.037 -0.284 0.000 0.633 35 A CB -1.772 16.930 19.000 -0.498 0.000 0.819 35 A HN 0.167 nan 8.150 nan 0.000 0.448 36 L N -0.856 120.302 121.223 -0.109 0.000 2.017 36 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 36 L C 2.213 179.076 176.870 -0.013 0.000 1.073 36 L CA 1.579 56.401 54.840 -0.030 0.000 0.745 36 L CB -0.470 41.594 42.059 0.008 0.000 0.894 36 L HN 0.333 nan 8.230 nan 0.000 0.432 37 L N -0.411 120.808 121.223 -0.007 0.000 2.046 37 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 37 L C 2.488 179.368 176.870 0.015 0.000 1.077 37 L CA 1.802 56.667 54.840 0.043 0.000 0.747 37 L CB -0.994 41.154 42.059 0.149 0.000 0.896 37 L HN 0.531 nan 8.230 nan 0.000 0.432 38 Q N -1.558 118.226 119.800 -0.026 0.000 2.364 38 Q HA -0.133 4.207 4.340 -0.000 0.000 0.207 38 Q C 2.068 178.062 176.000 -0.010 0.000 0.970 38 Q CA 0.897 56.687 55.803 -0.020 0.000 0.888 38 Q CB 0.213 28.920 28.738 -0.052 0.000 0.951 38 Q HN 0.386 nan 8.270 nan 0.000 0.469 39 V N 0.024 119.931 119.914 -0.012 0.000 2.575 39 V HA -0.167 3.953 4.120 -0.000 0.000 0.242 39 V C 1.950 178.049 176.094 0.009 0.000 1.045 39 V CA 1.168 63.466 62.300 -0.002 0.000 1.065 39 V CB -0.232 31.588 31.823 -0.004 0.000 0.717 39 V HN 0.297 nan 8.190 nan 0.000 0.467 40 Q N 0.030 119.838 119.800 0.013 0.000 2.061 40 Q HA -0.043 4.297 4.340 -0.000 0.000 0.204 40 Q C 0.626 176.639 176.000 0.021 0.000 0.984 40 Q CA 1.347 57.161 55.803 0.019 0.000 0.846 40 Q CB 0.029 28.782 28.738 0.025 0.000 0.902 40 Q HN 0.501 nan 8.270 nan 0.000 0.421 41 I N 2.424 123.008 120.570 0.023 0.000 2.557 41 I HA 0.244 4.414 4.170 -0.000 0.000 0.277 41 I C -2.268 173.866 176.117 0.028 0.000 1.106 41 I CA -2.109 59.208 61.300 0.027 0.000 1.180 41 I CB 0.958 38.975 38.000 0.029 0.000 1.392 41 I HN -0.042 nan 8.210 nan 0.000 0.506 42 P HA 0.165 nan 4.420 nan 0.000 0.274 42 P C -0.470 176.851 177.300 0.034 0.000 1.231 42 P CA -0.264 62.851 63.100 0.025 0.000 0.790 42 P CB 1.458 33.170 31.700 0.019 0.000 0.951 43 A N 2.295 125.136 122.820 0.036 0.000 2.276 43 A HA 0.482 4.802 4.320 -0.000 0.000 0.300 43 A C 0.885 178.491 177.584 0.036 0.000 1.235 43 A CA -0.314 51.749 52.037 0.044 0.000 0.867 43 A CB -0.430 18.600 19.000 0.051 0.000 1.137 43 A HN 0.641 nan 8.150 nan 0.000 0.527 44 T N 1.088 115.663 114.554 0.036 0.000 2.856 44 T HA 0.270 4.620 4.350 -0.000 0.000 0.306 44 T C -1.713 173.004 174.700 0.028 0.000 1.062 44 T CA -0.856 61.262 62.100 0.029 0.000 1.083 44 T CB 0.380 69.264 68.868 0.027 0.000 0.984 44 T HN 0.328 nan 8.240 nan 0.000 0.542 45 P HA -0.054 nan 4.420 nan 0.000 0.218 45 P C 1.609 178.923 177.300 0.024 0.000 1.148 45 P CA 1.054 64.167 63.100 0.023 0.000 0.822 45 P CB -0.179 31.532 31.700 0.019 0.000 0.784 46 T N -1.076 113.492 114.554 0.023 0.000 2.701 46 T HA -0.113 4.236 4.350 -0.000 0.000 0.263 46 T C 1.990 176.706 174.700 0.025 0.000 1.040 46 T CA 1.738 63.851 62.100 0.022 0.000 1.147 46 T CB -0.964 67.916 68.868 0.019 0.000 0.865 46 T HN 0.081 nan 8.240 nan 0.000 0.426 47 S N 1.445 117.163 115.700 0.030 0.000 2.365 47 S HA -0.048 4.422 4.470 -0.000 0.000 0.225 47 S C 2.027 176.650 174.600 0.038 0.000 1.039 47 S CA 1.086 59.308 58.200 0.036 0.000 1.033 47 S CB -0.557 62.671 63.200 0.048 0.000 0.887 47 S HN 0.364 nan 8.310 nan 0.000 0.447 48 L N 0.796 122.042 121.223 0.039 0.000 2.141 48 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 48 L C 2.657 179.551 176.870 0.039 0.000 1.094 48 L CA 1.088 55.953 54.840 0.043 0.000 0.763 48 L CB -0.447 41.636 42.059 0.040 0.000 0.908 48 L HN 0.251 nan 8.230 nan 0.000 0.437 49 E N 0.178 120.397 120.200 0.032 0.000 2.076 49 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 49 E C 2.063 178.679 176.600 0.027 0.000 0.979 49 E CA 1.566 57.984 56.400 0.029 0.000 0.807 49 E CB -0.175 29.539 29.700 0.023 0.000 0.761 49 E HN 0.211 nan 8.360 nan 0.000 0.454 50 T N 0.553 115.121 114.554 0.023 0.000 2.684 50 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 50 T C 1.801 176.511 174.700 0.018 0.000 1.036 50 T CA 1.780 63.891 62.100 0.017 0.000 1.148 50 T CB -0.560 68.316 68.868 0.012 0.000 0.863 50 T HN 0.340 nan 8.240 nan 0.000 0.436 51 A N 1.679 124.513 122.820 0.023 0.000 1.902 51 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 51 A C 2.263 179.878 177.584 0.052 0.000 1.181 51 A CA 1.672 53.725 52.037 0.028 0.000 0.623 51 A CB -0.432 18.594 19.000 0.043 0.000 0.818 51 A HN 0.486 nan 8.150 nan 0.000 0.443 52 K N -0.912 119.522 120.400 0.056 0.000 2.057 52 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 52 K C 2.385 179.018 176.600 0.054 0.000 1.050 52 K CA 1.361 57.687 56.287 0.065 0.000 0.935 52 K CB -0.175 32.359 32.500 0.056 0.000 0.715 52 K HN 0.467 nan 8.250 nan 0.000 0.439 53 R N 0.759 121.282 120.500 0.037 0.000 2.070 53 R HA -0.134 4.206 4.340 -0.000 0.000 0.233 53 R C 2.391 178.705 176.300 0.025 0.000 1.137 53 R CA 1.809 57.925 56.100 0.027 0.000 0.945 53 R CB -0.611 29.699 30.300 0.018 0.000 0.845 53 R HN 0.304 nan 8.270 nan 0.000 0.430 54 G N 0.690 109.504 108.800 0.024 0.000 2.469 54 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.219 54 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.219 54 G C 1.401 176.326 174.900 0.040 0.000 1.150 54 G CA 0.963 46.075 45.100 0.020 0.000 0.763 54 G HN 0.362 nan 8.290 nan 0.000 0.561 55 R N -0.138 120.406 120.500 0.074 0.000 2.075 55 R HA 0.047 4.386 4.340 -0.000 0.000 0.232 55 R C 2.796 179.139 176.300 0.070 0.000 1.126 55 R CA 0.998 57.168 56.100 0.117 0.000 0.963 55 R CB -0.309 30.096 30.300 0.175 0.000 0.858 55 R HN 0.274 nan 8.270 nan 0.000 0.435 56 R N 0.972 121.502 120.500 0.050 0.000 2.070 56 R HA -0.141 4.199 4.340 -0.000 0.000 0.233 56 R C 2.211 178.505 176.300 -0.010 0.000 1.137 56 R CA 1.632 57.745 56.100 0.023 0.000 0.945 56 R CB -0.203 30.112 30.300 0.025 0.000 0.845 56 R HN 0.362 nan 8.270 nan 0.000 0.430 57 E N 0.301 120.495 120.200 -0.010 0.000 2.085 57 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 57 E C 2.045 178.610 176.600 -0.058 0.000 0.994 57 E CA 1.202 57.583 56.400 -0.032 0.000 0.801 57 E CB -0.126 29.557 29.700 -0.027 0.000 0.743 57 E HN 0.361 nan 8.360 nan 0.000 0.453 58 A N 1.239 124.030 122.820 -0.048 0.000 1.902 58 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 58 A C 2.183 179.698 177.584 -0.115 0.000 1.181 58 A CA 1.170 53.161 52.037 -0.078 0.000 0.623 58 A CB -0.627 18.371 19.000 -0.003 0.000 0.818 58 A HN 0.148 nan 8.150 nan 0.000 0.443 59 I N -0.089 120.412 120.570 -0.116 0.000 2.179 59 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 59 I C 1.873 177.872 176.117 -0.197 0.000 1.088 59 I CA 1.561 62.707 61.300 -0.257 0.000 1.357 59 I CB -0.529 37.284 38.000 -0.313 0.000 1.051 59 I HN 0.273 nan 8.210 nan 0.000 0.409 60 D N 0.968 121.296 120.400 -0.119 0.000 2.117 60 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 60 D C 2.262 178.507 176.300 -0.091 0.000 0.987 60 D CA 1.377 55.327 54.000 -0.084 0.000 0.829 60 D CB -0.144 40.623 40.800 -0.054 0.000 0.961 60 D HN 0.360 nan 8.370 nan 0.000 0.460 61 I N 1.246 121.750 120.570 -0.110 0.000 2.202 61 I HA -0.187 3.983 4.170 -0.000 0.000 0.242 61 I C 2.468 178.495 176.117 -0.150 0.000 1.091 61 I CA 0.763 61.990 61.300 -0.122 0.000 1.368 61 I CB -0.277 37.639 38.000 -0.140 0.000 1.058 61 I HN 0.009 nan 8.210 nan 0.000 0.410 62 I N -1.078 119.373 120.570 -0.200 0.000 3.111 62 I HA -0.102 4.068 4.170 -0.000 0.000 0.272 62 I C 1.954 178.009 176.117 -0.104 0.000 1.268 62 I CA 1.330 62.499 61.300 -0.219 0.000 1.467 62 I CB -0.561 37.236 38.000 -0.339 0.000 1.087 62 I HN 0.181 nan 8.210 nan 0.000 0.467 63 T N -2.989 111.514 114.554 -0.085 0.000 3.069 63 T HA 0.510 4.860 4.350 -0.000 0.000 0.252 63 T C 1.498 176.185 174.700 -0.021 0.000 1.053 63 T CA 0.318 62.400 62.100 -0.031 0.000 0.964 63 T CB 0.579 69.431 68.868 -0.026 0.000 1.005 63 T HN 0.633 nan 8.240 nan 0.000 0.532 64 G N 1.889 110.666 108.800 -0.039 0.000 2.194 64 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.236 64 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.236 64 G C 0.859 175.744 174.900 -0.024 0.000 0.987 64 G CA 0.257 45.342 45.100 -0.026 0.000 0.635 64 G HN 0.524 nan 8.290 nan 0.000 0.520 65 K N 0.023 120.406 120.400 -0.028 0.000 2.365 65 K HA 0.112 4.432 4.320 -0.000 0.000 0.199 65 K C 0.350 176.934 176.600 -0.026 0.000 1.045 65 K CA 1.029 57.303 56.287 -0.022 0.000 0.962 65 K CB 0.123 32.611 32.500 -0.020 0.000 0.759 65 K HN 0.398 nan 8.250 nan 0.000 0.469 66 D N 0.121 120.499 120.400 -0.036 0.000 2.780 66 D HA 0.020 4.660 4.640 -0.000 0.000 0.242 66 D C -0.673 175.604 176.300 -0.039 0.000 1.135 66 D CA -0.771 53.207 54.000 -0.036 0.000 0.859 66 D CB 1.508 42.283 40.800 -0.042 0.000 1.530 66 D HN -0.023 nan 8.370 nan 0.000 0.493 67 D N 1.612 121.994 120.400 -0.030 0.000 2.328 67 D HA 0.040 4.680 4.640 -0.000 0.000 0.226 67 D C 0.369 176.649 176.300 -0.033 0.000 1.066 67 D CA 0.019 54.002 54.000 -0.028 0.000 0.861 67 D CB 0.057 40.846 40.800 -0.019 0.000 0.912 67 D HN 0.095 nan 8.370 nan 0.000 0.521 68 R N -0.267 120.209 120.500 -0.040 0.000 2.583 68 R HA 0.543 4.883 4.340 -0.000 0.000 0.268 68 R C -0.546 175.719 176.300 -0.059 0.000 1.101 68 R CA -0.784 55.290 56.100 -0.043 0.000 1.180 68 R CB 1.249 31.523 30.300 -0.043 0.000 1.128 68 R HN -0.055 nan 8.270 nan 0.000 0.568 69 V N 2.559 122.437 119.914 -0.060 0.000 2.398 69 V HA 0.156 4.276 4.120 -0.000 0.000 0.286 69 V C -0.434 175.597 176.094 -0.104 0.000 1.026 69 V CA -0.795 61.458 62.300 -0.078 0.000 0.868 69 V CB 1.508 33.297 31.823 -0.056 0.000 0.982 69 V HN 0.427 nan 8.190 nan 0.000 0.443 70 L N 7.329 128.463 121.223 -0.148 0.000 2.361 70 L HA 0.423 4.763 4.340 -0.000 0.000 0.278 70 L C -0.290 176.468 176.870 -0.187 0.000 1.113 70 L CA 0.677 55.407 54.840 -0.183 0.000 0.849 70 L CB 0.993 42.892 42.059 -0.266 0.000 1.155 70 L HN 0.444 nan 8.230 nan 0.000 0.452 71 V N 7.147 126.965 119.914 -0.160 0.000 2.378 71 V HA 0.376 4.496 4.120 -0.000 0.000 0.288 71 V C -0.087 175.921 176.094 -0.143 0.000 1.016 71 V CA -0.593 61.614 62.300 -0.154 0.000 0.840 71 V CB 1.431 33.187 31.823 -0.112 0.000 0.994 71 V HN 0.506 nan 8.190 nan 0.000 0.431 72 I N 6.077 126.548 120.570 -0.164 0.000 2.310 72 I HA 0.406 4.576 4.170 -0.000 0.000 0.287 72 I C -0.079 176.019 176.117 -0.032 0.000 1.073 72 I CA -0.102 61.146 61.300 -0.088 0.000 1.216 72 I CB 1.026 38.972 38.000 -0.089 0.000 1.415 72 I HN 0.363 nan 8.210 nan 0.000 0.480 73 V N 5.684 125.605 119.914 0.012 0.000 2.769 73 V HA 1.035 5.155 4.120 -0.000 0.000 0.312 73 V C 0.011 176.173 176.094 0.114 0.000 1.061 73 V CA 0.158 62.483 62.300 0.041 0.000 0.931 73 V CB 1.870 33.723 31.823 0.049 0.000 1.010 73 V HN 0.972 nan 8.190 nan 0.000 0.433 74 G N 5.042 113.878 108.800 0.061 0.000 2.356 74 G HA2 0.260 4.220 3.960 -0.000 0.000 0.300 74 G HA3 0.260 4.220 3.960 -0.000 0.000 0.300 74 G C -3.500 171.271 174.900 -0.215 0.000 1.331 74 G CA -0.602 44.437 45.100 -0.102 0.000 0.905 74 G HN 0.677 nan 8.290 nan 0.000 0.587 75 P HA 0.145 nan 4.420 nan 0.000 0.269 75 P C 1.256 178.474 177.300 -0.138 0.000 1.205 75 P CA 0.156 63.120 63.100 -0.226 0.000 0.780 75 P CB 0.754 32.323 31.700 -0.218 0.000 0.858 76 C N 1.328 120.570 119.300 -0.098 0.000 2.446 76 C HA 0.011 4.471 4.460 -0.000 0.000 0.277 76 C C 0.851 175.832 174.990 -0.015 0.000 1.275 76 C CA 1.640 60.604 59.018 -0.091 0.000 1.727 76 C CB -1.403 26.312 27.740 -0.041 0.000 2.010 76 C HN 0.743 nan 8.230 nan 0.000 0.486 77 S N -0.066 115.691 115.700 0.096 0.000 2.537 77 S HA 0.645 5.115 4.470 -0.000 0.000 0.271 77 S C -1.265 173.506 174.600 0.285 0.000 1.148 77 S CA -0.775 57.569 58.200 0.240 0.000 0.868 77 S CB 0.928 64.334 63.200 0.343 0.000 1.115 77 S HN 0.194 nan 8.310 nan 0.000 0.461 78 I N 4.181 124.938 120.570 0.311 0.000 2.331 78 I HA 0.377 4.547 4.170 -0.000 0.000 0.292 78 I C 0.982 177.337 176.117 0.396 0.000 0.998 78 I CA -0.342 61.103 61.300 0.243 0.000 1.267 78 I CB 0.789 38.888 38.000 0.165 0.000 1.386 78 I HN 1.096 nan 8.210 nan 0.000 0.476 79 H N 2.558 121.699 119.070 0.117 0.000 3.398 79 H HA 0.300 4.855 4.556 -0.000 0.000 0.260 79 H C -0.774 174.535 175.328 -0.032 0.000 1.189 79 H CA -0.252 55.796 56.048 0.001 0.000 1.145 79 H CB 1.248 30.672 29.762 -0.564 0.000 1.599 79 H HN 0.512 nan 8.280 nan 0.000 0.615 80 D N 1.303 121.390 120.400 -0.522 0.000 2.476 80 D HA 0.149 4.789 4.640 -0.000 0.000 0.251 80 D C 0.492 176.695 176.300 -0.162 0.000 1.291 80 D CA -0.528 53.248 54.000 -0.373 0.000 0.939 80 D CB 1.739 42.200 40.800 -0.565 0.000 1.221 80 D HN 0.004 nan 8.370 nan 0.000 0.567 81 L N 3.391 124.583 121.223 -0.051 0.000 2.201 81 L HA -0.040 4.300 4.340 -0.000 0.000 0.212 81 L C 2.219 179.098 176.870 0.015 0.000 1.105 81 L CA 1.252 56.094 54.840 0.003 0.000 0.775 81 L CB -0.415 41.662 42.059 0.030 0.000 0.913 81 L HN 0.504 nan 8.230 nan 0.000 0.440 82 E N 0.058 120.273 120.200 0.024 0.000 2.028 82 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 82 E C 2.232 178.906 176.600 0.124 0.000 0.988 82 E CA 1.519 57.967 56.400 0.080 0.000 0.799 82 E CB -0.212 29.555 29.700 0.112 0.000 0.755 82 E HN 0.325 nan 8.360 nan 0.000 0.447 83 A N 0.710 123.569 122.820 0.065 0.000 1.930 83 A HA 0.058 4.378 4.320 -0.000 0.000 0.217 83 A C 2.411 179.952 177.584 -0.071 0.000 1.175 83 A CA 1.768 53.731 52.037 -0.123 0.000 0.627 83 A CB -0.906 17.759 19.000 -0.558 0.000 0.815 83 A HN 0.409 nan 8.150 nan 0.000 0.443 84 A N -1.117 121.668 122.820 -0.059 0.000 1.969 84 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 84 A C 2.115 179.738 177.584 0.065 0.000 1.169 84 A CA 1.966 53.996 52.037 -0.011 0.000 0.635 84 A CB -0.369 18.624 19.000 -0.012 0.000 0.810 84 A HN 0.497 nan 8.150 nan 0.000 0.445 85 Q N -0.085 119.748 119.800 0.056 0.000 2.123 85 Q HA -0.097 4.243 4.340 -0.000 0.000 0.199 85 Q C 1.918 177.945 176.000 0.046 0.000 0.966 85 Q CA 1.894 57.730 55.803 0.056 0.000 0.845 85 Q CB -0.280 28.486 28.738 0.046 0.000 0.907 85 Q HN 0.763 nan 8.270 nan 0.000 0.439 86 E N -1.315 118.920 120.200 0.059 0.000 2.051 86 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 86 E C 1.699 178.265 176.600 -0.058 0.000 0.991 86 E CA 1.082 57.493 56.400 0.019 0.000 0.799 86 E CB -0.268 29.492 29.700 0.100 0.000 0.748 86 E HN 0.499 nan 8.360 nan 0.000 0.449 87 Y N 0.807 121.029 120.300 -0.131 0.000 2.128 87 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 87 Y C 2.060 177.867 175.900 -0.155 0.000 1.154 87 Y CA 1.834 59.828 58.100 -0.177 0.000 1.149 87 Y CB -0.577 37.837 38.460 -0.076 0.000 0.976 87 Y HN 0.135 nan 8.280 nan 0.000 0.505 88 A N 0.287 123.198 122.820 0.151 0.000 1.883 88 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 88 A C 2.159 179.710 177.584 -0.055 0.000 1.186 88 A CA 1.841 53.931 52.037 0.088 0.000 0.624 88 A CB -1.066 17.987 19.000 0.088 0.000 0.822 88 A HN 0.469 nan 8.150 nan 0.000 0.444 89 L N -0.289 120.879 121.223 -0.092 0.000 2.012 89 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 89 L C 2.665 179.410 176.870 -0.209 0.000 1.073 89 L CA 1.991 56.760 54.840 -0.119 0.000 0.748 89 L CB -1.480 40.516 42.059 -0.105 0.000 0.891 89 L HN 0.450 nan 8.230 nan 0.000 0.431 90 R N -0.727 119.526 120.500 -0.410 0.000 2.080 90 R HA -0.203 4.137 4.340 -0.000 0.000 0.236 90 R C 2.131 178.188 176.300 -0.405 0.000 1.137 90 R CA 1.214 56.924 56.100 -0.649 0.000 0.943 90 R CB -0.690 28.699 30.300 -1.518 0.000 0.846 90 R HN 0.179 nan 8.270 nan 0.000 0.431 91 L N 1.611 122.609 121.223 -0.376 0.000 2.131 91 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 91 L C 2.152 179.046 176.870 0.039 0.000 1.092 91 L CA 1.799 56.652 54.840 0.022 0.000 0.759 91 L CB -0.348 41.727 42.059 0.027 0.000 0.903 91 L HN -0.070 nan 8.230 nan 0.000 0.435 92 K N 0.160 120.547 120.400 -0.021 0.000 2.057 92 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 92 K C 2.208 178.810 176.600 0.004 0.000 1.050 92 K CA 1.756 58.043 56.287 -0.001 0.000 0.935 92 K CB -0.310 32.182 32.500 -0.014 0.000 0.715 92 K HN 0.338 nan 8.250 nan 0.000 0.439 93 K N 0.088 120.481 120.400 -0.011 0.000 1.985 93 K HA -0.161 4.159 4.320 -0.000 0.000 0.210 93 K C 2.044 178.666 176.600 0.037 0.000 1.047 93 K CA 1.653 57.943 56.287 0.004 0.000 0.932 93 K CB -0.435 32.059 32.500 -0.011 0.000 0.716 93 K HN 0.183 nan 8.250 nan 0.000 0.439 94 L N 1.235 122.507 121.223 0.081 0.000 2.043 94 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 94 L C 2.309 179.213 176.870 0.057 0.000 1.075 94 L CA 2.174 57.074 54.840 0.100 0.000 0.752 94 L CB -1.084 41.091 42.059 0.194 0.000 0.891 94 L HN 0.239 nan 8.230 nan 0.000 0.432 95 S N -0.763 114.970 115.700 0.054 0.000 2.370 95 S HA -0.225 4.245 4.470 -0.000 0.000 0.226 95 S C 1.698 176.308 174.600 0.018 0.000 1.033 95 S CA 1.657 59.876 58.200 0.031 0.000 1.011 95 S CB -0.475 62.743 63.200 0.030 0.000 0.852 95 S HN 0.652 nan 8.310 nan 0.000 0.457 96 D N 0.828 121.238 120.400 0.017 0.000 2.097 96 D HA -0.105 4.535 4.640 -0.000 0.000 0.195 96 D C 1.922 178.228 176.300 0.010 0.000 0.989 96 D CA 1.203 55.210 54.000 0.010 0.000 0.827 96 D CB -0.585 40.221 40.800 0.009 0.000 0.966 96 D HN 0.675 nan 8.370 nan 0.000 0.456 97 E N -0.054 120.155 120.200 0.015 0.000 2.333 97 E HA -0.102 4.248 4.350 -0.000 0.000 0.198 97 E C 1.000 177.605 176.600 0.008 0.000 1.007 97 E CA 0.548 56.956 56.400 0.013 0.000 0.845 97 E CB 0.097 29.809 29.700 0.021 0.000 0.766 97 E HN 0.264 nan 8.360 nan 0.000 0.507 98 L N 0.629 121.855 121.223 0.006 0.000 3.122 98 L HA 0.200 4.540 4.340 -0.000 0.000 0.274 98 L C 1.599 178.466 176.870 -0.006 0.000 1.222 98 L CA -0.294 54.545 54.840 -0.002 0.000 1.028 98 L CB 0.333 42.389 42.059 -0.005 0.000 1.386 98 L HN -0.005 nan 8.230 nan 0.000 0.578 99 K N 0.409 120.807 120.400 -0.003 0.000 2.281 99 K HA -0.073 4.246 4.320 -0.000 0.000 0.203 99 K C 1.689 178.283 176.600 -0.011 0.000 1.046 99 K CA 1.533 57.816 56.287 -0.007 0.000 0.938 99 K CB -0.272 32.225 32.500 -0.004 0.000 0.737 99 K HN 0.266 nan 8.250 nan 0.000 0.458 100 G N 1.152 109.947 108.800 -0.009 0.000 2.464 100 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.217 100 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.217 100 G C 0.781 175.672 174.900 -0.014 0.000 1.138 100 G CA 0.622 45.715 45.100 -0.010 0.000 0.793 100 G HN 0.302 nan 8.290 nan 0.000 0.539 101 D N -0.429 119.962 120.400 -0.015 0.000 2.615 101 D HA 0.184 4.824 4.640 -0.000 0.000 0.259 101 D C 0.930 177.215 176.300 -0.026 0.000 0.999 101 D CA 0.175 54.164 54.000 -0.018 0.000 0.938 101 D CB 0.445 41.236 40.800 -0.015 0.000 1.121 101 D HN 0.187 nan 8.370 nan 0.000 0.487 102 L N 0.201 121.408 121.223 -0.026 0.000 2.334 102 L HA 0.436 4.776 4.340 -0.000 0.000 0.273 102 L C 0.168 177.015 176.870 -0.037 0.000 1.013 102 L CA -0.607 54.211 54.840 -0.036 0.000 0.816 102 L CB 2.252 44.291 42.059 -0.034 0.000 1.278 102 L HN -0.223 nan 8.230 nan 0.000 0.431 103 S N 2.977 118.646 115.700 -0.052 0.000 2.252 103 S HA 0.488 4.958 4.470 -0.000 0.000 0.180 103 S C -0.179 174.386 174.600 -0.059 0.000 1.534 103 S CA -0.571 57.597 58.200 -0.052 0.000 1.141 103 S CB -0.369 62.791 63.200 -0.066 0.000 1.122 103 S HN 0.395 nan 8.310 nan 0.000 0.475 104 I N 4.060 124.608 120.570 -0.037 0.000 2.648 104 I HA 0.275 4.445 4.170 -0.000 0.000 0.284 104 I C 0.017 176.124 176.117 -0.017 0.000 1.153 104 I CA 0.219 61.504 61.300 -0.026 0.000 1.426 104 I CB 0.692 38.695 38.000 0.004 0.000 1.381 104 I HN 0.440 nan 8.210 nan 0.000 0.571 105 I N 6.226 126.786 120.570 -0.016 0.000 2.686 105 I HA 0.330 4.500 4.170 -0.000 0.000 0.295 105 I C -0.385 175.757 176.117 0.042 0.000 1.114 105 I CA -0.643 60.657 61.300 0.000 0.000 1.038 105 I CB 2.282 40.268 38.000 -0.023 0.000 1.238 105 I HN 0.563 nan 8.210 nan 0.000 0.420 106 M N 4.990 124.623 119.600 0.055 0.000 2.277 106 M HA 0.433 4.913 4.480 -0.000 0.000 0.350 106 M C -0.370 175.985 176.300 0.091 0.000 1.180 106 M CA -0.284 55.071 55.300 0.092 0.000 1.103 106 M CB 0.903 33.563 32.600 0.101 0.000 1.577 106 M HN 0.454 nan 8.290 nan 0.000 0.459 107 R N 3.016 123.583 120.500 0.113 0.000 2.248 107 R HA 0.421 4.761 4.340 -0.000 0.000 0.328 107 R C -0.796 175.604 176.300 0.167 0.000 1.067 107 R CA -0.070 56.150 56.100 0.200 0.000 0.924 107 R CB 0.609 30.945 30.300 0.061 0.000 1.013 107 R HN 0.728 nan 8.270 nan 0.000 0.454 108 A N 4.720 127.665 122.820 0.208 0.000 3.204 108 A HA 0.244 4.564 4.320 -0.000 0.000 0.327 108 A C -1.258 176.488 177.584 0.270 0.000 0.998 108 A CA -0.531 51.587 52.037 0.135 0.000 0.891 108 A CB 0.249 19.158 19.000 -0.151 0.000 1.061 108 A HN 0.590 nan 8.150 nan 0.000 0.478 109 Y N 1.413 121.757 120.300 0.074 0.000 2.336 109 Y HA 0.275 4.825 4.550 -0.000 0.000 0.335 109 Y C 1.163 177.118 175.900 0.092 0.000 1.046 109 Y CA -0.774 57.372 58.100 0.078 0.000 1.198 109 Y CB 0.826 39.315 38.460 0.048 0.000 1.182 109 Y HN 0.401 nan 8.280 nan 0.000 0.502 110 L N 2.044 123.356 121.223 0.148 0.000 2.022 110 L HA 0.029 4.369 4.340 -0.000 0.000 0.204 110 L C 1.479 178.292 176.870 -0.096 0.000 1.076 110 L CA 1.504 56.363 54.840 0.033 0.000 0.749 110 L CB -1.485 40.541 42.059 -0.054 0.000 0.903 110 L HN 0.724 nan 8.230 nan 0.000 0.439 111 E N 0.170 120.304 120.200 -0.109 0.000 2.285 111 E HA 0.503 4.853 4.350 -0.000 0.000 0.254 111 E C -0.191 176.388 176.600 -0.034 0.000 1.011 111 E CA -0.654 55.629 56.400 -0.195 0.000 0.873 111 E CB 1.369 30.939 29.700 -0.216 0.000 1.229 111 E HN 0.203 nan 8.360 nan 0.000 0.422 119 W N 2.696 124.000 121.300 0.006 0.000 2.295 119 W HA 0.436 5.096 4.660 0.000 0.000 0.335 119 W C 1.295 177.824 176.519 0.017 0.000 1.351 119 W CA -0.236 57.120 57.345 0.018 0.000 1.273 119 W CB 0.895 30.353 29.460 -0.002 0.000 1.214 119 W HN 0.348 nan 8.180 nan 0.000 0.563 120 K N 4.149 124.422 120.400 -0.211 0.000 2.155 120 K HA 0.216 4.536 4.320 -0.000 0.000 0.203 120 K C 0.898 177.031 176.600 -0.778 0.000 1.052 120 K CA 1.202 57.250 56.287 -0.399 0.000 0.948 120 K CB -0.667 31.682 32.500 -0.251 0.000 0.728 120 K HN 0.726 nan 8.250 nan 0.000 0.448 121 G N 0.245 108.010 108.800 -1.724 0.000 2.406 121 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.680 121 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.680 121 G C 0.061 174.356 174.900 -1.009 0.000 1.338 121 G CA -0.355 43.685 45.100 -1.767 0.000 0.941 121 G HN 0.038 nan 8.290 nan 0.000 0.633 122 L N 0.736 121.654 121.223 -0.508 0.000 2.013 122 L HA -0.021 4.319 4.340 -0.000 0.000 0.212 122 L C 2.784 179.650 176.870 -0.008 0.000 1.073 122 L CA 2.758 57.657 54.840 0.098 0.000 0.753 122 L CB -0.597 41.559 42.059 0.162 0.000 0.890 122 L HN 0.677 nan 8.230 nan 0.000 0.432 123 I N -0.893 119.602 120.570 -0.125 0.000 2.202 123 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 123 I C 2.163 178.223 176.117 -0.094 0.000 1.091 123 I CA 1.608 62.832 61.300 -0.127 0.000 1.368 123 I CB -0.405 37.486 38.000 -0.182 0.000 1.058 123 I HN 0.353 nan 8.210 nan 0.000 0.410 124 N N 0.226 118.843 118.700 -0.138 0.000 2.080 124 N HA -0.153 4.587 4.740 -0.000 0.000 0.189 124 N C 0.356 175.918 175.510 0.086 0.000 1.036 124 N CA 1.248 54.245 53.050 -0.087 0.000 0.846 124 N CB 0.130 38.489 38.487 -0.213 0.000 1.015 124 N HN 0.160 nan 8.380 nan 0.000 0.423 125 D N -0.902 119.563 120.400 0.109 0.000 2.412 125 D HA 0.209 4.849 4.640 -0.000 0.000 0.276 125 D C -1.974 174.575 176.300 0.415 0.000 1.196 125 D CA -1.925 52.265 54.000 0.317 0.000 0.905 125 D CB 1.194 42.272 40.800 0.463 0.000 1.081 125 D HN 0.075 nan 8.370 nan 0.000 0.502 126 P HA -0.116 nan 4.420 nan 0.000 0.217 126 P C 0.511 177.937 177.300 0.210 0.000 1.150 126 P CA 0.958 64.202 63.100 0.241 0.000 0.832 126 P CB 0.525 32.302 31.700 0.128 0.000 0.787 127 D N -0.351 120.145 120.400 0.160 0.000 2.317 127 D HA 0.005 4.645 4.640 -0.000 0.000 0.211 127 D C 0.530 176.878 176.300 0.081 0.000 0.966 127 D CA 0.412 54.469 54.000 0.097 0.000 0.876 127 D CB -0.053 40.782 40.800 0.060 0.000 0.927 127 D HN -0.083 nan 8.370 nan 0.000 0.519 128 V N 1.971 121.974 119.914 0.149 0.000 6.241 128 V HA -0.262 3.857 4.120 -0.000 0.000 0.296 128 V C -0.026 176.082 176.094 0.024 0.000 0.558 128 V CA 1.081 63.402 62.300 0.035 0.000 0.647 128 V CB -2.343 29.366 31.823 -0.191 0.000 0.380 128 V HN 0.646 nan 8.190 nan 0.000 0.685 129 N N -0.059 118.688 118.700 0.079 0.000 2.776 129 N HA 0.132 4.872 4.740 -0.000 0.000 0.215 129 N C 0.167 175.677 175.510 -0.000 0.000 1.347 129 N CA -0.081 52.985 53.050 0.027 0.000 1.323 129 N CB 0.071 38.558 38.487 -0.000 0.000 1.547 129 N HN 0.491 nan 8.380 nan 0.000 0.582 130 N N 0.562 119.290 118.700 0.047 0.000 2.686 130 N HA -0.188 4.552 4.740 -0.000 0.000 0.249 130 N C -1.096 174.139 175.510 -0.458 0.000 1.082 130 N CA 1.579 54.584 53.050 -0.076 0.000 0.725 130 N CB -0.587 37.866 38.487 -0.055 0.000 1.009 130 N HN 0.733 nan 8.380 nan 0.000 0.545 131 T N -1.684 112.663 114.554 -0.345 0.000 2.892 131 T HA 0.474 4.823 4.350 -0.000 0.000 0.311 131 T C -0.289 174.263 174.700 -0.247 0.000 1.033 131 T CA -0.747 61.096 62.100 -0.429 0.000 0.991 131 T CB 0.299 69.058 68.868 -0.180 0.000 0.981 131 T HN 0.063 nan 8.240 nan 0.000 0.457 132 F N 2.814 122.774 119.950 0.017 0.000 2.600 132 F HA 0.346 4.873 4.527 -0.000 0.000 0.345 132 F C 0.936 176.734 175.800 -0.004 0.000 1.271 132 F CA -1.706 56.295 58.000 0.002 0.000 1.138 132 F CB -0.603 38.388 39.000 -0.016 0.000 1.449 132 F HN 0.529 nan 8.300 nan 0.000 0.645 133 N N 2.987 121.770 118.700 0.137 0.000 3.105 133 N HA 0.198 4.938 4.740 -0.000 0.000 0.256 133 N C 1.000 176.541 175.510 0.053 0.000 1.174 133 N CA -0.106 52.988 53.050 0.074 0.000 1.030 133 N CB 0.023 38.539 38.487 0.048 0.000 1.305 133 N HN 0.342 nan 8.380 nan 0.000 0.509 134 I N 1.340 121.933 120.570 0.038 0.000 2.163 134 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 134 I C 2.092 178.181 176.117 -0.046 0.000 1.085 134 I CA 0.916 62.202 61.300 -0.022 0.000 1.347 134 I CB -0.294 37.678 38.000 -0.048 0.000 1.044 134 I HN 0.480 nan 8.210 nan 0.000 0.408 135 N N 0.595 119.284 118.700 -0.019 0.000 2.061 135 N HA -0.264 4.476 4.740 -0.000 0.000 0.193 135 N C 1.960 177.463 175.510 -0.012 0.000 1.030 135 N CA 1.492 54.534 53.050 -0.013 0.000 0.856 135 N CB -0.313 38.183 38.487 0.016 0.000 1.023 135 N HN 0.436 nan 8.380 nan 0.000 0.424 136 K N 0.500 120.902 120.400 0.002 0.000 2.148 136 K HA -0.048 4.272 4.320 -0.000 0.000 0.204 136 K C 2.014 178.613 176.600 -0.001 0.000 1.050 136 K CA 1.166 57.458 56.287 0.009 0.000 0.942 136 K CB -0.245 32.269 32.500 0.024 0.000 0.724 136 K HN 0.128 nan 8.250 nan 0.000 0.446 137 G N 1.460 110.253 108.800 -0.010 0.000 2.421 137 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 137 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 137 G C 1.458 176.308 174.900 -0.084 0.000 1.171 137 G CA 0.641 45.725 45.100 -0.026 0.000 0.775 137 G HN 0.210 nan 8.290 nan 0.000 0.543 138 L N -0.254 120.893 121.223 -0.127 0.000 2.131 138 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 138 L C 3.120 179.926 176.870 -0.108 0.000 1.092 138 L CA 1.038 55.766 54.840 -0.187 0.000 0.759 138 L CB -0.367 41.525 42.059 -0.279 0.000 0.903 138 L HN 0.293 nan 8.230 nan 0.000 0.435 139 Q N -0.670 119.099 119.800 -0.052 0.000 2.016 139 Q HA -0.166 4.174 4.340 -0.000 0.000 0.200 139 Q C 2.457 178.441 176.000 -0.028 0.000 0.978 139 Q CA 1.906 57.697 55.803 -0.020 0.000 0.833 139 Q CB -0.027 28.712 28.738 0.002 0.000 0.895 139 Q HN 0.408 nan 8.270 nan 0.000 0.427 140 S N 0.801 116.488 115.700 -0.022 0.000 2.353 140 S HA -0.234 4.236 4.470 -0.000 0.000 0.222 140 S C 2.047 176.622 174.600 -0.041 0.000 1.035 140 S CA 1.076 59.274 58.200 -0.005 0.000 1.025 140 S CB -0.505 62.711 63.200 0.026 0.000 0.902 140 S HN 0.523 nan 8.310 nan 0.000 0.440 141 A N 1.923 124.674 122.820 -0.114 0.000 1.869 141 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 141 A C 2.125 179.477 177.584 -0.387 0.000 1.203 141 A CA 2.077 53.948 52.037 -0.277 0.000 0.638 141 A CB -0.718 18.062 19.000 -0.367 0.000 0.831 141 A HN 0.454 nan 8.150 nan 0.000 0.450 142 R N -1.202 119.138 120.500 -0.266 0.000 2.092 142 R HA -0.188 4.152 4.340 -0.000 0.000 0.231 142 R C 2.424 178.717 176.300 -0.012 0.000 1.119 142 R CA 1.759 57.761 56.100 -0.163 0.000 0.970 142 R CB -0.233 30.032 30.300 -0.059 0.000 0.864 142 R HN 0.585 nan 8.270 nan 0.000 0.440 143 Q N 0.755 120.556 119.800 0.001 0.000 2.050 143 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 143 Q C 1.940 177.993 176.000 0.088 0.000 0.980 143 Q CA 1.641 57.470 55.803 0.044 0.000 0.840 143 Q CB -0.420 28.338 28.738 0.033 0.000 0.898 143 Q HN 0.358 nan 8.270 nan 0.000 0.424 144 L N -0.422 120.862 121.223 0.102 0.000 1.971 144 L HA -0.154 4.186 4.340 -0.000 0.000 0.215 144 L C 1.936 178.987 176.870 0.302 0.000 1.072 144 L CA 1.921 56.870 54.840 0.182 0.000 0.758 144 L CB -0.950 41.236 42.059 0.212 0.000 0.889 144 L HN 0.243 nan 8.230 nan 0.000 0.433 145 F N -0.639 119.325 119.950 0.023 0.000 2.154 145 F HA -0.200 4.327 4.527 -0.000 0.000 0.301 145 F C 2.501 178.313 175.800 0.021 0.000 1.087 145 F CA 1.414 59.425 58.000 0.018 0.000 1.274 145 F CB -1.406 37.601 39.000 0.011 0.000 1.009 145 F HN -0.028 nan 8.300 nan 0.000 0.485 146 V N 0.213 120.260 119.914 0.222 0.000 2.307 146 V HA -0.270 3.849 4.120 -0.000 0.000 0.245 146 V C 2.235 178.385 176.094 0.093 0.000 1.045 146 V CA 1.795 64.172 62.300 0.128 0.000 1.024 146 V CB -0.675 31.204 31.823 0.093 0.000 0.651 146 V HN 0.283 nan 8.190 nan 0.000 0.449 147 N N 0.473 119.230 118.700 0.094 0.000 2.061 147 N HA -0.153 4.587 4.740 -0.000 0.000 0.193 147 N C 1.797 177.343 175.510 0.059 0.000 1.030 147 N CA 1.591 54.682 53.050 0.069 0.000 0.856 147 N CB -0.473 38.055 38.487 0.069 0.000 1.023 147 N HN 0.396 nan 8.380 nan 0.000 0.424 148 L N 0.612 121.876 121.223 0.068 0.000 1.973 148 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 148 L C 2.617 179.502 176.870 0.024 0.000 1.073 148 L CA 1.777 56.642 54.840 0.042 0.000 0.746 148 L CB -1.394 40.680 42.059 0.024 0.000 0.891 148 L HN 0.285 nan 8.230 nan 0.000 0.433 149 T N -2.916 111.649 114.554 0.017 0.000 2.897 149 T HA -0.217 4.133 4.350 -0.000 0.000 0.271 149 T C 1.551 176.265 174.700 0.023 0.000 1.084 149 T CA 1.696 63.802 62.100 0.011 0.000 1.123 149 T CB -0.662 68.214 68.868 0.013 0.000 0.865 149 T HN 0.248 nan 8.240 nan 0.000 0.496 150 N N 1.968 120.688 118.700 0.032 0.000 2.309 150 N HA -0.011 4.729 4.740 -0.000 0.000 0.182 150 N C 1.598 177.121 175.510 0.021 0.000 1.018 150 N CA 1.167 54.234 53.050 0.029 0.000 0.876 150 N CB -0.558 37.950 38.487 0.034 0.000 0.972 150 N HN 0.822 nan 8.380 nan 0.000 0.434 151 I N -4.171 116.410 120.570 0.019 0.000 3.810 151 I HA 0.422 4.591 4.170 -0.000 0.000 0.322 151 I C 0.922 177.045 176.117 0.010 0.000 1.288 151 I CA 0.323 61.630 61.300 0.012 0.000 1.143 151 I CB -0.319 37.687 38.000 0.009 0.000 1.012 151 I HN 0.093 nan 8.210 nan 0.000 0.423 152 G N 1.982 110.789 108.800 0.012 0.000 2.141 152 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.242 152 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.242 152 G C -0.341 174.564 174.900 0.008 0.000 0.982 152 G CA 0.169 45.275 45.100 0.010 0.000 0.662 152 G HN 0.412 nan 8.290 nan 0.000 0.527 153 L N 1.678 122.906 121.223 0.009 0.000 2.276 153 L HA 0.710 5.050 4.340 -0.000 0.000 0.286 153 L C -1.989 174.878 176.870 -0.005 0.000 1.024 153 L CA -2.542 52.303 54.840 0.009 0.000 0.826 153 L CB 1.094 43.166 42.059 0.022 0.000 1.211 153 L HN -0.114 nan 8.230 nan 0.000 0.422 154 P HA 0.285 nan 4.420 nan 0.000 0.271 154 P C -0.942 176.325 177.300 -0.054 0.000 1.233 154 P CA 0.012 63.093 63.100 -0.031 0.000 0.789 154 P CB 0.568 32.258 31.700 -0.016 0.000 0.951 155 I N -2.879 117.621 120.570 -0.116 0.000 2.969 155 I HA 0.908 5.078 4.170 -0.000 0.000 0.307 155 I C -0.471 175.539 176.117 -0.178 0.000 1.149 155 I CA -1.092 60.103 61.300 -0.175 0.000 1.008 155 I CB 2.497 40.271 38.000 -0.378 0.000 1.232 155 I HN 0.350 nan 8.210 nan 0.000 0.435 156 G N 1.079 109.817 108.800 -0.103 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 -1.704 173.072 174.900 -0.207 0.000 1.301 156 G CA -0.607 44.468 45.100 -0.041 0.000 0.965 156 G HN 0.778 nan 8.290 nan 0.000 0.480 157 S N -0.912 114.511 115.700 -0.462 0.000 2.625 157 S HA 0.513 4.983 4.470 -0.000 0.000 0.271 157 S C -1.316 172.746 174.600 -0.896 0.000 1.161 157 S CA -0.656 57.120 58.200 -0.708 0.000 0.820 157 S CB 1.890 64.925 63.200 -0.275 0.000 1.137 157 S HN 0.721 nan 8.310 nan 0.000 0.470 158 E N 1.710 121.280 120.200 -1.050 0.000 2.283 158 E HA 0.262 4.612 4.350 -0.000 0.000 0.278 158 E C -0.546 175.871 176.600 -0.305 0.000 1.027 158 E CA -0.552 55.487 56.400 -0.602 0.000 0.843 158 E CB 0.508 29.978 29.700 -0.383 0.000 1.062 158 E HN 0.471 nan 8.360 nan 0.000 0.401 159 M N 6.601 126.075 119.600 -0.210 0.000 2.775 159 M HA 0.094 4.574 4.480 -0.000 0.000 0.313 159 M C 0.655 176.951 176.300 -0.007 0.000 1.429 159 M CA 0.210 55.459 55.300 -0.086 0.000 1.494 159 M CB -0.600 31.963 32.600 -0.061 0.000 1.274 159 M HN 0.683 nan 8.290 nan 0.000 0.491 160 L N 0.979 122.183 121.223 -0.030 0.000 1.932 160 L HA -0.167 4.173 4.340 -0.000 0.000 0.217 160 L C 1.217 178.134 176.870 0.078 0.000 1.077 160 L CA 1.405 56.250 54.840 0.009 0.000 0.765 160 L CB -0.603 41.426 42.059 -0.051 0.000 0.888 160 L HN 0.554 nan 8.230 nan 0.000 0.433 161 D N -2.014 118.374 120.400 -0.020 0.000 2.654 161 D HA 0.090 4.730 4.640 -0.000 0.000 0.255 161 D C 0.404 176.627 176.300 -0.128 0.000 1.101 161 D CA 0.176 54.126 54.000 -0.082 0.000 1.116 161 D CB 1.550 42.316 40.800 -0.056 0.000 1.348 161 D HN 0.050 nan 8.370 nan 0.000 0.609 162 T N -2.280 112.188 114.554 -0.143 0.000 3.169 162 T HA 0.170 4.520 4.350 -0.000 0.000 0.250 162 T C 1.484 176.202 174.700 0.031 0.000 1.111 162 T CA 0.170 62.216 62.100 -0.090 0.000 1.010 162 T CB -0.444 68.362 68.868 -0.102 0.000 0.984 162 T HN 0.424 nan 8.240 nan 0.000 0.537 163 I N -0.064 120.527 120.570 0.035 0.000 3.366 163 I HA 0.064 4.234 4.170 -0.000 0.000 0.267 163 I C 2.512 178.729 176.117 0.167 0.000 1.149 163 I CA 0.094 61.458 61.300 0.106 0.000 1.436 163 I CB -0.025 38.036 38.000 0.101 0.000 1.379 163 I HN 0.152 nan 8.210 nan 0.000 0.460 164 S N 1.842 117.582 115.700 0.066 0.000 2.392 164 S HA -0.151 4.319 4.470 -0.000 0.000 0.232 164 S C -0.692 173.995 174.600 0.145 0.000 1.041 164 S CA 1.751 59.973 58.200 0.036 0.000 1.026 164 S CB -1.503 61.654 63.200 -0.072 0.000 0.845 164 S HN 0.278 nan 8.310 nan 0.000 0.465 165 P HA -0.130 nan 4.420 nan 0.000 0.216 165 P C 1.553 178.945 177.300 0.154 0.000 1.153 165 P CA 1.029 64.213 63.100 0.140 0.000 0.858 165 P CB -0.104 31.664 31.700 0.113 0.000 0.789 166 Q N -1.755 118.127 119.800 0.136 0.000 2.268 166 Q HA -0.199 4.141 4.340 -0.000 0.000 0.210 166 Q C 1.744 177.729 176.000 -0.025 0.000 0.988 166 Q CA 1.655 57.475 55.803 0.029 0.000 0.883 166 Q CB -0.811 27.895 28.738 -0.054 0.000 0.911 166 Q HN 0.496 nan 8.270 nan 0.000 0.430 167 Y N -1.164 119.126 120.300 -0.016 0.000 2.510 167 Y HA 0.086 4.636 4.550 -0.000 0.000 0.273 167 Y C 1.778 177.658 175.900 -0.034 0.000 1.119 167 Y CA 0.459 58.537 58.100 -0.037 0.000 1.286 167 Y CB 0.467 38.888 38.460 -0.066 0.000 1.061 167 Y HN -0.018 nan 8.280 nan 0.000 0.542 168 L N -2.635 118.681 121.223 0.154 0.000 3.284 168 L HA 0.389 4.729 4.340 -0.000 0.000 0.294 168 L C 2.140 179.149 176.870 0.232 0.000 1.183 168 L CA 0.460 55.385 54.840 0.142 0.000 1.056 168 L CB -0.322 41.740 42.059 0.005 0.000 1.513 168 L HN -0.070 nan 8.230 nan 0.000 0.601 169 A N 1.919 124.874 122.820 0.224 0.000 1.927 169 A HA -0.304 4.016 4.320 -0.000 0.000 0.220 169 A C 1.693 179.452 177.584 0.291 0.000 1.185 169 A CA 2.454 54.685 52.037 0.323 0.000 0.639 169 A CB -0.964 18.191 19.000 0.260 0.000 0.820 169 A HN 0.707 nan 8.150 nan 0.000 0.451 170 D N -1.242 119.271 120.400 0.187 0.000 2.400 170 D HA 0.063 4.703 4.640 -0.000 0.000 0.242 170 D C 0.899 177.282 176.300 0.139 0.000 1.077 170 D CA 0.723 54.812 54.000 0.147 0.000 0.943 170 D CB -0.221 40.635 40.800 0.093 0.000 0.882 170 D HN 0.482 nan 8.370 nan 0.000 0.529 171 L N -0.636 120.680 121.223 0.156 0.000 3.174 171 L HA 0.237 4.577 4.340 -0.000 0.000 0.283 171 L C -0.294 176.569 176.870 -0.012 0.000 1.187 171 L CA -0.300 54.606 54.840 0.110 0.000 1.018 171 L CB 1.097 43.282 42.059 0.210 0.000 1.433 171 L HN -0.043 nan 8.230 nan 0.000 0.593 172 V N -0.095 119.779 119.914 -0.068 0.000 2.465 172 V HA 0.200 4.320 4.120 -0.000 0.000 0.279 172 V C 1.024 176.874 176.094 -0.407 0.000 1.045 172 V CA 0.143 62.224 62.300 -0.366 0.000 0.938 172 V CB 1.584 33.006 31.823 -0.669 0.000 0.986 172 V HN 0.140 nan 8.190 nan 0.000 0.467 173 S N 3.428 118.951 115.700 -0.296 0.000 2.511 173 S HA 0.305 4.775 4.470 -0.000 0.000 0.214 173 S C -0.181 174.401 174.600 -0.030 0.000 0.997 173 S CA 0.160 58.304 58.200 -0.094 0.000 0.908 173 S CB 0.095 63.291 63.200 -0.007 0.000 0.803 173 S HN 0.648 nan 8.310 nan 0.000 0.504 174 F N 0.681 120.371 119.950 -0.435 0.000 2.615 174 F HA 0.639 5.166 4.527 -0.000 0.000 0.312 174 F C -0.640 174.943 175.800 -0.361 0.000 1.119 174 F CA -0.746 57.105 58.000 -0.247 0.000 0.979 174 F CB 0.820 39.788 39.000 -0.053 0.000 1.266 174 F HN -0.063 nan 8.300 nan 0.000 0.444 175 G N 2.791 110.969 108.800 -1.037 0.000 2.542 175 G HA2 0.807 4.767 3.960 -0.000 0.000 0.311 175 G HA3 0.807 4.767 3.960 -0.000 0.000 0.311 175 G C -2.032 172.156 174.900 -1.186 0.000 1.298 175 G CA -0.547 44.011 45.100 -0.903 0.000 0.973 175 G HN 1.072 nan 8.290 nan 0.000 0.487 176 A N 1.497 123.798 122.820 -0.866 0.000 2.401 176 A HA 0.776 5.096 4.320 -0.000 0.000 0.310 176 A C -0.940 176.415 177.584 -0.382 0.000 1.075 176 A CA -0.615 51.081 52.037 -0.569 0.000 0.746 176 A CB 1.387 20.235 19.000 -0.252 0.000 1.277 176 A HN 0.547 nan 8.150 nan 0.000 0.425 177 I N 2.493 122.849 120.570 -0.357 0.000 2.354 177 I HA 0.329 4.499 4.170 -0.000 0.000 0.286 177 I C 1.091 177.144 176.117 -0.106 0.000 1.007 177 I CA -0.269 60.898 61.300 -0.222 0.000 1.167 177 I CB 0.442 38.311 38.000 -0.219 0.000 1.320 177 I HN 0.802 nan 8.210 nan 0.000 0.458 178 G N 3.979 112.722 108.800 -0.095 0.000 2.614 178 G HA2 0.259 4.219 3.960 -0.000 0.000 0.239 178 G HA3 0.259 4.219 3.960 -0.000 0.000 0.239 178 G C 1.085 175.950 174.900 -0.058 0.000 1.240 178 G CA 0.231 45.289 45.100 -0.070 0.000 0.842 178 G HN 0.792 nan 8.290 nan 0.000 0.584 179 A N 1.323 124.116 122.820 -0.045 0.000 1.958 179 A HA -0.187 4.133 4.320 -0.000 0.000 0.221 179 A C 2.397 179.957 177.584 -0.039 0.000 1.178 179 A CA 1.805 53.828 52.037 -0.023 0.000 0.642 179 A CB -0.304 18.687 19.000 -0.016 0.000 0.816 179 A HN 0.697 nan 8.150 nan 0.000 0.453 180 R N -1.030 119.432 120.500 -0.064 0.000 2.280 180 R HA -0.025 4.315 4.340 -0.000 0.000 0.207 180 R C 1.267 177.491 176.300 -0.127 0.000 1.043 180 R CA 1.408 57.461 56.100 -0.078 0.000 1.006 180 R CB -0.138 30.119 30.300 -0.072 0.000 0.885 180 R HN 0.748 nan 8.270 nan 0.000 0.467 181 T N -4.823 109.625 114.554 -0.177 0.000 3.004 181 T HA 0.088 4.438 4.350 -0.000 0.000 0.266 181 T C 1.530 176.137 174.700 -0.156 0.000 0.986 181 T CA -0.141 61.775 62.100 -0.307 0.000 0.902 181 T CB 0.529 68.933 68.868 -0.773 0.000 1.118 181 T HN -0.128 nan 8.240 nan 0.000 0.522 182 T N 2.778 117.313 114.554 -0.031 0.000 2.822 182 T HA -0.115 4.235 4.350 -0.000 0.000 0.270 182 T C 1.583 176.261 174.700 -0.037 0.000 1.064 182 T CA 1.544 63.688 62.100 0.073 0.000 1.131 182 T CB -0.246 68.672 68.868 0.084 0.000 0.858 182 T HN 0.561 nan 8.240 nan 0.000 0.483 183 E N 0.551 120.719 120.200 -0.054 0.000 2.442 183 E HA 0.110 4.460 4.350 -0.000 0.000 0.195 183 E C 0.803 177.371 176.600 -0.052 0.000 1.030 183 E CA -0.241 56.120 56.400 -0.066 0.000 0.869 183 E CB 0.234 29.903 29.700 -0.053 0.000 0.857 183 E HN 0.178 nan 8.360 nan 0.000 0.505 184 S N 1.263 116.945 115.700 -0.031 0.000 2.481 184 S HA -0.061 4.409 4.470 -0.000 0.000 0.282 184 S C 1.001 175.613 174.600 0.019 0.000 1.243 184 S CA -0.277 57.936 58.200 0.022 0.000 1.078 184 S CB 0.924 64.190 63.200 0.110 0.000 0.916 184 S HN 0.094 nan 8.310 nan 0.000 0.495 185 Q N 4.668 124.450 119.800 -0.031 0.000 2.112 185 Q HA -0.126 4.214 4.340 -0.000 0.000 0.206 185 Q C 1.685 177.604 176.000 -0.135 0.000 0.987 185 Q CA 1.998 57.747 55.803 -0.091 0.000 0.858 185 Q CB -0.568 28.124 28.738 -0.078 0.000 0.905 185 Q HN 0.810 nan 8.270 nan 0.000 0.420 186 L N -0.255 120.910 121.223 -0.097 0.000 2.042 186 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 186 L C 1.696 178.367 176.870 -0.332 0.000 1.076 186 L CA 2.143 56.852 54.840 -0.218 0.000 0.749 186 L CB -0.570 41.390 42.059 -0.165 0.000 0.893 186 L HN 0.386 nan 8.230 nan 0.000 0.432 187 H N -1.667 117.309 119.070 -0.157 0.000 2.535 187 H HA 0.106 4.662 4.556 -0.000 0.000 0.273 187 H C 2.218 177.522 175.328 -0.040 0.000 0.983 187 H CA 0.775 56.760 56.048 -0.105 0.000 1.238 187 H CB 0.073 29.819 29.762 -0.027 0.000 1.412 187 H HN 0.273 nan 8.280 nan 0.000 0.562 188 R N 0.388 120.898 120.500 0.016 0.000 2.093 188 R HA -0.038 4.302 4.340 -0.000 0.000 0.224 188 R C 1.770 177.979 176.300 -0.152 0.000 1.101 188 R CA 1.098 57.198 56.100 -0.000 0.000 0.979 188 R CB 0.101 30.313 30.300 -0.147 0.000 0.877 188 R HN 0.468 nan 8.270 nan 0.000 0.441 189 E N 0.840 120.812 120.200 -0.381 0.000 2.077 189 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 189 E C 1.959 178.342 176.600 -0.362 0.000 0.989 189 E CA 0.980 57.104 56.400 -0.459 0.000 0.800 189 E CB -0.135 29.236 29.700 -0.550 0.000 0.746 189 E HN 0.112 nan 8.360 nan 0.000 0.452 190 L N 1.172 122.077 121.223 -0.530 0.000 2.046 190 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 190 L C 2.252 179.050 176.870 -0.119 0.000 1.077 190 L CA 2.032 56.631 54.840 -0.402 0.000 0.747 190 L CB -0.484 41.337 42.059 -0.398 0.000 0.896 190 L HN 0.035 nan 8.230 nan 0.000 0.432 191 A N -0.743 122.043 122.820 -0.056 0.000 1.972 191 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 191 A C 2.416 180.021 177.584 0.036 0.000 1.169 191 A CA 1.675 53.706 52.037 -0.010 0.000 0.635 191 A CB -1.130 17.931 19.000 0.102 0.000 0.810 191 A HN 0.686 nan 8.150 nan 0.000 0.446 192 S N -1.143 114.623 115.700 0.111 0.000 2.547 192 S HA 0.169 4.639 4.470 -0.000 0.000 0.235 192 S C 1.318 175.992 174.600 0.124 0.000 0.980 192 S CA 1.063 59.365 58.200 0.171 0.000 0.941 192 S CB -0.308 63.109 63.200 0.361 0.000 0.763 192 S HN 0.747 nan 8.310 nan 0.000 0.532 193 G N 0.343 109.199 108.800 0.092 0.000 3.596 193 G HA2 0.445 4.404 3.960 -0.000 0.000 0.274 193 G HA3 0.445 4.404 3.960 -0.000 0.000 0.274 193 G C 0.004 174.865 174.900 -0.065 0.000 1.007 193 G CA -0.494 44.646 45.100 0.066 0.000 0.825 193 G HN 0.412 nan 8.290 nan 0.000 0.508 194 L N 1.067 122.176 121.223 -0.191 0.000 2.375 194 L HA 0.275 4.615 4.340 -0.000 0.000 0.271 194 L C 0.882 177.419 176.870 -0.554 0.000 1.107 194 L CA -0.467 54.076 54.840 -0.496 0.000 0.806 194 L CB 1.737 43.339 42.059 -0.762 0.000 1.146 194 L HN -0.041 nan 8.230 nan 0.000 0.447 195 S N 2.457 117.763 115.700 -0.656 0.000 2.763 195 S HA 0.264 4.734 4.470 -0.000 0.000 0.237 195 S C -0.497 174.019 174.600 -0.141 0.000 0.966 195 S CA -0.190 57.836 58.200 -0.290 0.000 1.017 195 S CB -0.837 62.319 63.200 -0.074 0.000 0.780 195 S HN 0.451 nan 8.310 nan 0.000 0.476 196 F N -2.373 117.634 119.950 0.094 0.000 2.817 196 F HA 0.632 5.159 4.527 -0.000 0.000 0.317 196 F C -3.549 172.359 175.800 0.181 0.000 1.168 196 F CA -3.321 54.764 58.000 0.143 0.000 0.911 196 F CB -0.153 38.912 39.000 0.109 0.000 1.337 196 F HN -0.333 nan 8.300 nan 0.000 0.464 197 P HA 0.323 nan 4.420 nan 0.000 0.268 197 P C -1.016 176.567 177.300 0.470 0.000 1.204 197 P CA -0.162 63.267 63.100 0.549 0.000 0.768 197 P CB 1.134 33.197 31.700 0.605 0.000 0.842 198 V N 3.410 123.440 119.914 0.193 0.000 2.487 198 V HA 0.612 4.732 4.120 -0.000 0.000 0.298 198 V C 0.653 176.379 176.094 -0.614 0.000 1.028 198 V CA -0.483 61.690 62.300 -0.211 0.000 0.860 198 V CB 1.832 33.455 31.823 -0.332 0.000 0.991 198 V HN 0.694 nan 8.190 nan 0.000 0.427 199 G N 3.433 111.787 108.800 -0.742 0.000 2.335 199 G HA2 0.616 4.576 3.960 -0.000 0.000 0.316 199 G HA3 0.616 4.576 3.960 -0.000 0.000 0.316 199 G C -1.105 173.444 174.900 -0.585 0.000 1.129 199 G CA -0.247 44.278 45.100 -0.959 0.000 0.899 199 G HN 0.414 nan 8.290 nan 0.000 0.448 200 F N 2.040 121.839 119.950 -0.252 0.000 2.385 200 F HA 0.357 4.884 4.527 -0.000 0.000 0.360 200 F C 1.051 176.819 175.800 -0.054 0.000 1.122 200 F CA -0.574 57.357 58.000 -0.115 0.000 1.090 200 F CB 1.709 40.662 39.000 -0.078 0.000 1.150 200 F HN 0.184 nan 8.300 nan 0.000 0.472 201 K N 3.591 124.065 120.400 0.124 0.000 2.202 201 K HA 0.137 4.457 4.320 -0.000 0.000 0.264 201 K C 0.353 177.009 176.600 0.094 0.000 1.010 201 K CA -0.627 55.716 56.287 0.093 0.000 0.940 201 K CB 0.623 33.146 32.500 0.039 0.000 0.983 201 K HN 0.691 nan 8.250 nan 0.000 0.475 202 N N 0.079 118.829 118.700 0.083 0.000 2.399 202 N HA 0.012 4.752 4.740 -0.000 0.000 0.250 202 N C 0.307 175.842 175.510 0.041 0.000 1.272 202 N CA -0.494 52.593 53.050 0.062 0.000 0.928 202 N CB 0.310 38.836 38.487 0.066 0.000 1.158 202 N HN 0.535 nan 8.380 nan 0.000 0.463 203 G N -0.822 107.994 108.800 0.026 0.000 2.647 203 G HA2 0.021 3.981 3.960 -0.000 0.000 0.234 203 G HA3 0.021 3.981 3.960 -0.000 0.000 0.234 203 G C 1.221 176.133 174.900 0.020 0.000 1.252 203 G CA 0.121 45.229 45.100 0.014 0.000 0.846 203 G HN 0.736 nan 8.290 nan 0.000 0.589 204 T N -1.625 112.936 114.554 0.012 0.000 3.051 204 T HA -0.103 4.247 4.350 -0.000 0.000 0.269 204 T C 1.284 175.997 174.700 0.022 0.000 1.127 204 T CA 1.307 63.418 62.100 0.019 0.000 1.107 204 T CB -0.042 68.833 68.868 0.012 0.000 0.898 204 T HN 0.585 nan 8.240 nan 0.000 0.517 205 D N 0.605 121.015 120.400 0.017 0.000 2.325 205 D HA 0.259 4.899 4.640 -0.000 0.000 0.225 205 D C 1.595 177.908 176.300 0.021 0.000 1.096 205 D CA 0.277 54.287 54.000 0.017 0.000 0.844 205 D CB -0.664 40.142 40.800 0.009 0.000 0.925 205 D HN 0.491 nan 8.370 nan 0.000 0.513 206 G N 0.058 108.876 108.800 0.029 0.000 2.179 206 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 206 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 206 G C 0.469 175.388 174.900 0.032 0.000 0.977 206 G CA 0.528 45.649 45.100 0.035 0.000 0.641 206 G HN 0.595 nan 8.290 nan 0.000 0.533 207 T N 0.074 114.642 114.554 0.024 0.000 2.899 207 T HA 0.673 5.023 4.350 -0.000 0.000 0.284 207 T C 1.592 176.307 174.700 0.026 0.000 1.004 207 T CA -0.218 61.894 62.100 0.021 0.000 1.043 207 T CB 1.831 70.705 68.868 0.011 0.000 1.013 207 T HN 0.173 nan 8.240 nan 0.000 0.518 208 L N 0.638 121.877 121.223 0.026 0.000 2.556 208 L HA 0.128 4.468 4.340 -0.000 0.000 0.226 208 L C 1.931 178.810 176.870 0.015 0.000 1.089 208 L CA 0.001 54.860 54.840 0.032 0.000 0.864 208 L CB -0.624 41.461 42.059 0.044 0.000 1.067 208 L HN 0.519 nan 8.230 nan 0.000 0.477 209 N N 1.381 120.085 118.700 0.005 0.000 2.049 209 N HA -0.221 4.519 4.740 -0.000 0.000 0.198 209 N C 1.932 177.425 175.510 -0.029 0.000 1.030 209 N CA 1.997 55.043 53.050 -0.008 0.000 0.870 209 N CB -0.816 37.666 38.487 -0.009 0.000 1.045 209 N HN 0.318 nan 8.380 nan 0.000 0.434 210 V N -2.002 117.893 119.914 -0.032 0.000 2.407 210 V HA -0.066 4.054 4.120 -0.000 0.000 0.248 210 V C 2.085 178.119 176.094 -0.100 0.000 1.055 210 V CA 1.824 64.087 62.300 -0.061 0.000 1.049 210 V CB -1.252 30.543 31.823 -0.046 0.000 0.662 210 V HN 0.328 nan 8.190 nan 0.000 0.455 211 A N 0.049 122.836 122.820 -0.054 0.000 1.970 211 A HA 0.037 4.357 4.320 -0.000 0.000 0.216 211 A C 2.333 179.863 177.584 -0.091 0.000 1.170 211 A CA 1.654 53.657 52.037 -0.056 0.000 0.645 211 A CB -0.615 18.422 19.000 0.062 0.000 0.816 211 A HN 0.415 nan 8.150 nan 0.000 0.447 212 V N 0.801 120.690 119.914 -0.041 0.000 2.358 212 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 212 V C 2.043 178.093 176.094 -0.074 0.000 1.047 212 V CA 2.214 64.501 62.300 -0.023 0.000 1.035 212 V CB -0.703 31.123 31.823 0.005 0.000 0.658 212 V HN 0.511 nan 8.190 nan 0.000 0.452 213 D N 0.538 120.877 120.400 -0.103 0.000 2.144 213 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 213 D C 2.225 178.396 176.300 -0.214 0.000 0.984 213 D CA 1.532 55.460 54.000 -0.120 0.000 0.834 213 D CB -0.284 40.452 40.800 -0.106 0.000 0.955 213 D HN 0.448 nan 8.370 nan 0.000 0.465 214 A N 0.715 123.302 122.820 -0.389 0.000 1.877 214 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 214 A C 2.573 179.743 177.584 -0.691 0.000 1.186 214 A CA 1.423 52.987 52.037 -0.789 0.000 0.620 214 A CB -1.026 17.037 19.000 -1.562 0.000 0.822 214 A HN 0.349 nan 8.150 nan 0.000 0.443 215 C N -0.644 118.401 119.300 -0.424 0.000 2.413 215 C HA -0.124 4.336 4.460 -0.000 0.000 0.276 215 C C 2.942 177.957 174.990 0.042 0.000 1.248 215 C CA 1.128 60.130 59.018 -0.027 0.000 1.742 215 C CB -1.224 26.577 27.740 0.102 0.000 2.017 215 C HN 0.615 nan 8.230 nan 0.000 0.481 216 Q N 0.867 120.672 119.800 0.008 0.000 2.050 216 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 216 Q C 2.578 178.663 176.000 0.142 0.000 0.980 216 Q CA 1.976 57.828 55.803 0.081 0.000 0.840 216 Q CB -0.767 27.995 28.738 0.039 0.000 0.898 216 Q HN 0.739 nan 8.270 nan 0.000 0.424 217 A N 1.419 124.262 122.820 0.037 0.000 1.877 217 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 217 A C 2.336 180.094 177.584 0.289 0.000 1.186 217 A CA 1.835 53.930 52.037 0.097 0.000 0.620 217 A CB -0.729 18.254 19.000 -0.028 0.000 0.822 217 A HN 0.380 nan 8.150 nan 0.000 0.443 218 A N -0.531 122.397 122.820 0.180 0.000 2.178 218 A HA 0.249 4.569 4.320 -0.000 0.000 0.218 218 A C 2.202 179.937 177.584 0.251 0.000 1.157 218 A CA 1.644 53.835 52.037 0.257 0.000 0.689 218 A CB -0.660 18.536 19.000 0.327 0.000 0.787 218 A HN 1.009 nan 8.150 nan 0.000 0.465 219 A N -1.120 121.843 122.820 0.238 0.000 2.123 219 A HA 0.201 4.521 4.320 -0.000 0.000 0.214 219 A C 0.956 178.577 177.584 0.062 0.000 1.152 219 A CA 0.399 52.519 52.037 0.138 0.000 0.728 219 A CB -0.331 18.733 19.000 0.106 0.000 0.814 219 A HN 0.596 nan 8.150 nan 0.000 0.464 220 H N -0.837 118.247 119.070 0.023 0.000 2.505 220 H HA 0.489 5.044 4.556 -0.000 0.000 0.358 220 H C 0.436 175.639 175.328 -0.209 0.000 1.304 220 H CA 0.114 56.093 56.048 -0.114 0.000 1.393 220 H CB 0.713 30.355 29.762 -0.200 0.000 1.591 220 H HN 0.147 nan 8.280 nan 0.000 0.595 221 S N 0.754 116.370 115.700 -0.141 0.000 2.537 221 S HA 0.234 4.704 4.470 -0.000 0.000 0.275 221 S C -0.910 173.504 174.600 -0.310 0.000 1.272 221 S CA -0.562 57.566 58.200 -0.121 0.000 1.050 221 S CB -0.026 63.141 63.200 -0.055 0.000 0.961 221 S HN 0.525 nan 8.310 nan 0.000 0.496 222 H N 2.420 121.610 119.070 0.199 0.000 2.797 222 H HA 0.376 4.932 4.556 -0.000 0.000 0.372 222 H C -0.862 174.686 175.328 0.367 0.000 1.168 222 H CA -0.589 55.608 56.048 0.249 0.000 1.163 222 H CB 1.469 31.390 29.762 0.265 0.000 1.778 222 H HN 0.728 nan 8.280 nan 0.000 0.551 223 H N 2.014 121.248 119.070 0.273 0.000 2.792 223 H HA 0.193 4.749 4.556 -0.000 0.000 0.298 223 H C -0.756 174.692 175.328 0.199 0.000 1.042 223 H CA -0.387 55.738 56.048 0.128 0.000 1.300 223 H CB 0.682 30.481 29.762 0.063 0.000 1.431 223 H HN 0.385 nan 8.280 nan 0.000 0.496 224 F N 0.637 120.627 119.950 0.067 0.000 2.740 224 F HA 0.654 5.181 4.527 -0.000 0.000 0.357 224 F C -1.037 174.750 175.800 -0.023 0.000 1.141 224 F CA -1.538 56.476 58.000 0.024 0.000 1.044 224 F CB 1.355 40.361 39.000 0.009 0.000 1.430 224 F HN 0.066 nan 8.300 nan 0.000 0.518 225 M N 1.960 121.712 119.600 0.252 0.000 2.167 225 M HA 0.626 5.106 4.480 -0.000 0.000 0.333 225 M C -0.273 176.144 176.300 0.196 0.000 1.030 225 M CA -0.105 55.248 55.300 0.087 0.000 0.963 225 M CB 1.225 33.869 32.600 0.074 0.000 1.589 225 M HN 1.059 nan 8.290 nan 0.000 0.431 226 S N 2.257 117.986 115.700 0.047 0.000 2.911 226 S HA 0.899 5.369 4.470 -0.000 0.000 0.319 226 S C -0.648 173.968 174.600 0.026 0.000 1.154 226 S CA -0.731 57.535 58.200 0.109 0.000 0.857 226 S CB 1.171 64.469 63.200 0.164 0.000 1.279 226 S HN 0.653 nan 8.310 nan 0.000 0.593 227 V N 0.294 120.228 119.914 0.033 0.000 2.715 227 V HA 0.889 5.009 4.120 -0.000 0.000 0.310 227 V C 0.292 176.374 176.094 -0.021 0.000 1.054 227 V CA 0.237 62.543 62.300 0.010 0.000 0.928 227 V CB 0.829 32.674 31.823 0.036 0.000 1.007 227 V HN 1.306 nan 8.190 nan 0.000 0.437 228 T N 1.280 115.815 114.554 -0.031 0.000 2.732 228 T HA 0.335 4.685 4.350 -0.000 0.000 0.287 228 T C 0.961 175.607 174.700 -0.091 0.000 0.993 228 T CA -0.312 61.759 62.100 -0.049 0.000 0.966 228 T CB 0.491 69.350 68.868 -0.014 0.000 1.047 228 T HN 0.715 nan 8.240 nan 0.000 0.527 229 K N -0.136 120.182 120.400 -0.138 0.000 2.280 229 K HA -0.097 4.223 4.320 -0.000 0.000 0.202 229 K C 1.534 177.936 176.600 -0.330 0.000 1.047 229 K CA 1.120 57.251 56.287 -0.261 0.000 0.942 229 K CB -0.363 31.961 32.500 -0.294 0.000 0.739 229 K HN 0.616 nan 8.250 nan 0.000 0.457 230 H N -0.553 118.462 119.070 -0.093 0.000 2.524 230 H HA 0.108 4.664 4.556 -0.000 0.000 0.280 230 H C 0.889 176.181 175.328 -0.060 0.000 1.018 230 H CA 0.682 56.687 56.048 -0.073 0.000 1.165 230 H CB 0.368 30.098 29.762 -0.053 0.000 1.411 230 H HN 0.378 nan 8.280 nan 0.000 0.569 231 G N 0.987 109.792 108.800 0.009 0.000 2.143 231 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.248 231 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.248 231 G C 0.148 175.068 174.900 0.033 0.000 0.991 231 G CA 0.508 45.621 45.100 0.023 0.000 0.689 231 G HN 0.236 nan 8.290 nan 0.000 0.522 232 V N 0.276 120.207 119.914 0.029 0.000 2.630 232 V HA 0.831 4.951 4.120 -0.000 0.000 0.305 232 V C 0.873 176.968 176.094 0.001 0.000 1.046 232 V CA -0.571 61.737 62.300 0.013 0.000 0.934 232 V CB 1.737 33.564 31.823 0.008 0.000 1.003 232 V HN 1.123 nan 8.190 nan 0.000 0.451 233 A N 2.835 125.653 122.820 -0.003 0.000 2.440 233 A HA 0.794 5.114 4.320 -0.000 0.000 0.251 233 A C 0.254 177.821 177.584 -0.029 0.000 1.089 233 A CA 0.455 52.487 52.037 -0.008 0.000 0.779 233 A CB 0.180 19.179 19.000 -0.002 0.000 1.022 233 A HN 1.634 nan 8.150 nan 0.000 0.492 234 A N 2.021 124.811 122.820 -0.050 0.000 2.609 234 A HA 0.660 4.980 4.320 -0.000 0.000 0.291 234 A C -0.714 176.791 177.584 -0.132 0.000 1.096 234 A CA -0.630 51.357 52.037 -0.082 0.000 0.684 234 A CB 0.675 19.623 19.000 -0.088 0.000 1.282 234 A HN 0.752 nan 8.150 nan 0.000 0.412 235 I N 2.269 122.744 120.570 -0.158 0.000 2.347 235 I HA 0.219 4.389 4.170 -0.000 0.000 0.294 235 I C 0.170 176.066 176.117 -0.367 0.000 1.090 235 I CA 0.166 61.325 61.300 -0.234 0.000 1.314 235 I CB 0.856 38.735 38.000 -0.202 0.000 1.423 235 I HN 0.563 nan 8.210 nan 0.000 0.503 236 T N 4.427 118.664 114.554 -0.527 0.000 2.909 236 T HA 0.324 4.673 4.350 -0.000 0.000 0.289 236 T C 0.188 174.511 174.700 -0.629 0.000 1.005 236 T CA -0.297 61.417 62.100 -0.644 0.000 1.084 236 T CB 1.119 69.345 68.868 -1.070 0.000 0.975 236 T HN 0.487 nan 8.240 nan 0.000 0.509 237 T N 2.663 116.974 114.554 -0.405 0.000 2.890 237 T HA 0.507 4.857 4.350 -0.000 0.000 0.295 237 T C 0.285 174.965 174.700 -0.035 0.000 0.993 237 T CA -0.902 61.089 62.100 -0.182 0.000 0.979 237 T CB 1.140 69.938 68.868 -0.117 0.000 0.967 237 T HN 0.774 nan 8.240 nan 0.000 0.441 238 T N 0.164 114.774 114.554 0.094 0.000 2.918 238 T HA 0.461 4.810 4.350 -0.000 0.000 0.283 238 T C 1.127 175.871 174.700 0.074 0.000 1.001 238 T CA -0.897 61.269 62.100 0.110 0.000 1.041 238 T CB 1.968 70.978 68.868 0.236 0.000 1.028 238 T HN 0.522 nan 8.240 nan 0.000 0.511 239 K N 0.468 120.893 120.400 0.041 0.000 2.262 239 K HA 0.348 4.667 4.320 -0.000 0.000 0.200 239 K C 0.792 177.393 176.600 0.000 0.000 1.049 239 K CA 0.634 56.926 56.287 0.009 0.000 0.979 239 K CB -0.449 32.045 32.500 -0.011 0.000 0.773 239 K HN 1.158 nan 8.250 nan 0.000 0.474 240 G N 0.972 109.791 108.800 0.031 0.000 2.770 240 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.686 240 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.686 240 G C -1.738 173.165 174.900 0.006 0.000 1.180 240 G CA -0.728 44.393 45.100 0.035 0.000 0.767 240 G HN 0.248 nan 8.290 nan 0.000 0.646 241 N N 0.861 119.582 118.700 0.035 0.000 2.443 241 N HA 0.367 5.107 4.740 -0.000 0.000 0.269 241 N C 1.071 176.585 175.510 0.006 0.000 0.985 241 N CA -0.326 52.718 53.050 -0.009 0.000 0.921 241 N CB 1.504 40.012 38.487 0.035 0.000 1.195 241 N HN 0.722 nan 8.380 nan 0.000 0.492 242 E N 2.781 122.917 120.200 -0.108 0.000 2.463 242 E HA -0.014 4.335 4.350 -0.000 0.000 0.193 242 E C -0.455 176.245 176.600 0.167 0.000 1.041 242 E CA 0.369 56.763 56.400 -0.010 0.000 0.879 242 E CB -0.435 29.238 29.700 -0.045 0.000 0.997 242 E HN 0.651 nan 8.360 nan 0.000 0.478 243 H N 0.101 119.267 119.070 0.159 0.000 2.539 243 H HA 0.337 4.893 4.556 -0.000 0.000 0.293 243 H C -0.635 174.882 175.328 0.315 0.000 1.156 243 H CA -0.798 55.384 56.048 0.223 0.000 1.012 243 H CB 0.102 29.987 29.762 0.206 0.000 1.600 243 H HN 0.075 nan 8.280 nan 0.000 0.538 244 C N 2.137 121.672 119.300 0.393 0.000 2.303 244 C HA 0.431 4.891 4.460 -0.000 0.000 0.326 244 C C -0.013 175.224 174.990 0.412 0.000 1.285 244 C CA -0.850 58.369 59.018 0.334 0.000 1.675 244 C CB -1.163 26.800 27.740 0.373 0.000 2.289 244 C HN 0.553 nan 8.230 nan 0.000 0.512 245 F N 1.164 121.272 119.950 0.265 0.000 2.654 245 F HA 0.892 5.419 4.527 -0.000 0.000 0.334 245 F C -0.657 175.291 175.800 0.248 0.000 1.078 245 F CA -1.481 56.650 58.000 0.219 0.000 0.986 245 F CB 0.224 39.320 39.000 0.160 0.000 1.362 245 F HN 0.195 nan 8.300 nan 0.000 0.498 246 V N 2.288 122.438 119.914 0.393 0.000 2.481 246 V HA 0.424 4.544 4.120 -0.000 0.000 0.286 246 V C -0.059 176.220 176.094 0.308 0.000 1.042 246 V CA -0.677 61.783 62.300 0.267 0.000 0.928 246 V CB 1.505 33.450 31.823 0.204 0.000 0.986 246 V HN 0.602 nan 8.190 nan 0.000 0.462 247 I N 5.266 125.967 120.570 0.218 0.000 2.406 247 I HA 0.408 4.578 4.170 -0.000 0.000 0.290 247 I C -0.599 175.620 176.117 0.170 0.000 0.999 247 I CA -0.483 60.950 61.300 0.221 0.000 1.124 247 I CB 1.699 39.813 38.000 0.191 0.000 1.289 247 I HN 0.332 nan 8.210 nan 0.000 0.441 248 L N 7.104 128.431 121.223 0.173 0.000 2.265 248 L HA 0.403 4.743 4.340 -0.000 0.000 0.288 248 L C 0.366 177.337 176.870 0.167 0.000 1.058 248 L CA -0.415 54.519 54.840 0.157 0.000 0.809 248 L CB 0.605 42.760 42.059 0.160 0.000 1.179 248 L HN 0.685 nan 8.230 nan 0.000 0.429 249 R N 1.330 121.918 120.500 0.147 0.000 2.592 249 R HA 0.513 4.853 4.340 -0.000 0.000 0.439 249 R C 0.255 176.648 176.300 0.155 0.000 0.995 249 R CA -0.124 56.071 56.100 0.159 0.000 1.141 249 R CB 0.237 30.611 30.300 0.124 0.000 1.495 249 R HN 0.647 nan 8.270 nan 0.000 0.579 250 G N -0.841 108.046 108.800 0.146 0.000 2.725 250 G HA2 0.282 4.242 3.960 -0.000 0.000 0.220 250 G HA3 0.282 4.242 3.960 -0.000 0.000 0.220 250 G C 0.092 175.048 174.900 0.092 0.000 1.357 250 G CA -0.152 45.024 45.100 0.127 0.000 0.866 250 G HN 1.161 nan 8.290 nan 0.000 0.548 251 G N -2.161 106.686 108.800 0.078 0.000 2.356 251 G HA2 0.516 4.476 3.960 -0.000 0.000 0.288 251 G HA3 0.516 4.476 3.960 -0.000 0.000 0.288 251 G C 0.396 175.323 174.900 0.044 0.000 1.302 251 G CA 0.397 45.531 45.100 0.057 0.000 0.887 251 G HN 1.032 nan 8.290 nan 0.000 0.521 252 K N 0.178 120.598 120.400 0.033 0.000 2.442 252 K HA 0.030 4.350 4.320 -0.000 0.000 0.199 252 K C 1.921 178.533 176.600 0.021 0.000 1.044 252 K CA 1.596 57.898 56.287 0.025 0.000 0.941 252 K CB -0.219 32.293 32.500 0.019 0.000 0.759 252 K HN 0.600 nan 8.250 nan 0.000 0.472 253 K N 1.589 122.003 120.400 0.023 0.000 2.675 253 K HA 0.249 4.569 4.320 -0.000 0.000 0.213 253 K C 0.382 176.991 176.600 0.015 0.000 1.074 253 K CA 0.360 56.657 56.287 0.016 0.000 1.172 253 K CB -0.331 32.178 32.500 0.015 0.000 0.927 253 K HN 0.377 nan 8.250 nan 0.000 0.471 254 G N 0.265 109.078 108.800 0.021 0.000 2.828 254 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.463 254 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.463 254 G C 0.418 175.341 174.900 0.038 0.000 1.394 254 G CA 0.005 45.118 45.100 0.021 0.000 0.862 254 G HN 1.401 nan 8.290 nan 0.000 0.540 255 T N -2.148 112.433 114.554 0.045 0.000 2.667 255 T HA 0.476 4.826 4.350 -0.000 0.000 0.305 255 T C 0.884 175.603 174.700 0.032 0.000 1.022 255 T CA 0.827 62.985 62.100 0.098 0.000 0.995 255 T CB 1.041 70.022 68.868 0.188 0.000 1.026 255 T HN 2.168 nan 8.240 nan 0.000 0.527 256 N N -1.260 117.491 118.700 0.085 0.000 2.498 256 N HA 0.063 4.803 4.740 -0.000 0.000 0.272 256 N C -0.234 175.324 175.510 0.081 0.000 1.534 256 N CA -0.687 52.379 53.050 0.027 0.000 0.873 256 N CB -1.005 37.518 38.487 0.059 0.000 1.415 256 N HN 0.849 nan 8.380 nan 0.000 0.496 257 Y N -1.048 119.273 120.300 0.035 0.000 2.457 257 Y HA 0.387 4.937 4.550 -0.000 0.000 0.263 257 Y C -0.219 175.688 175.900 0.013 0.000 1.164 257 Y CA -1.087 57.034 58.100 0.036 0.000 1.274 257 Y CB -0.059 38.415 38.460 0.024 0.000 1.097 257 Y HN 0.020 nan 8.280 nan 0.000 0.523 258 D N 0.920 121.126 120.400 -0.324 0.000 2.283 258 D HA 0.209 4.849 4.640 -0.000 0.000 0.248 258 D C 1.225 177.474 176.300 -0.084 0.000 1.072 258 D CA 0.286 54.143 54.000 -0.238 0.000 0.929 258 D CB 2.115 42.711 40.800 -0.340 0.000 1.182 258 D HN 0.224 nan 8.370 nan 0.000 0.433 259 A N 2.695 125.486 122.820 -0.047 0.000 1.915 259 A HA -0.320 4.000 4.320 -0.000 0.000 0.220 259 A C 2.134 179.706 177.584 -0.021 0.000 1.198 259 A CA 2.282 54.307 52.037 -0.019 0.000 0.647 259 A CB -0.746 18.244 19.000 -0.015 0.000 0.825 259 A HN 0.741 nan 8.150 nan 0.000 0.456 260 K N -0.681 119.696 120.400 -0.039 0.000 2.009 260 K HA -0.120 4.200 4.320 -0.000 0.000 0.210 260 K C 2.479 179.064 176.600 -0.024 0.000 1.049 260 K CA 1.695 57.963 56.287 -0.032 0.000 0.929 260 K CB -0.245 32.229 32.500 -0.044 0.000 0.714 260 K HN 0.451 nan 8.250 nan 0.000 0.440 261 S N 0.063 115.740 115.700 -0.038 0.000 2.368 261 S HA -0.123 4.347 4.470 -0.000 0.000 0.225 261 S C 1.924 176.530 174.600 0.010 0.000 1.030 261 S CA 1.164 59.353 58.200 -0.019 0.000 0.999 261 S CB -0.150 63.029 63.200 -0.035 0.000 0.844 261 S HN 0.086 nan 8.310 nan 0.000 0.459 262 V N 1.830 121.752 119.914 0.013 0.000 2.261 262 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 262 V C 2.631 178.743 176.094 0.029 0.000 1.047 262 V CA 1.861 64.182 62.300 0.035 0.000 1.015 262 V CB -1.153 30.693 31.823 0.039 0.000 0.642 262 V HN 0.548 nan 8.190 nan 0.000 0.446 263 A N -0.762 122.068 122.820 0.017 0.000 1.908 263 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 263 A C 2.294 179.888 177.584 0.017 0.000 1.181 263 A CA 2.111 54.157 52.037 0.016 0.000 0.627 263 A CB -0.568 18.436 19.000 0.007 0.000 0.818 263 A HN 0.645 nan 8.150 nan 0.000 0.445 264 E N -0.200 120.008 120.200 0.013 0.000 2.106 264 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 264 E C 2.137 178.751 176.600 0.024 0.000 0.984 264 E CA 0.902 57.310 56.400 0.014 0.000 0.806 264 E CB -0.232 29.473 29.700 0.009 0.000 0.750 264 E HN 0.548 nan 8.360 nan 0.000 0.458 265 A N 1.472 124.311 122.820 0.032 0.000 1.877 265 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 265 A C 2.037 179.649 177.584 0.046 0.000 1.186 265 A CA 1.823 53.887 52.037 0.044 0.000 0.620 265 A CB -0.362 18.673 19.000 0.058 0.000 0.822 265 A HN 0.155 nan 8.150 nan 0.000 0.443 266 K N -0.177 120.248 120.400 0.043 0.000 2.057 266 K HA -0.011 4.309 4.320 -0.000 0.000 0.207 266 K C 1.996 178.617 176.600 0.035 0.000 1.049 266 K CA 1.114 57.426 56.287 0.042 0.000 0.931 266 K CB -0.339 32.183 32.500 0.036 0.000 0.714 266 K HN 0.412 nan 8.250 nan 0.000 0.440 267 A N 0.994 123.831 122.820 0.028 0.000 2.259 267 A HA -0.151 4.169 4.320 -0.000 0.000 0.212 267 A C 1.646 179.245 177.584 0.024 0.000 1.178 267 A CA 1.087 53.138 52.037 0.023 0.000 0.734 267 A CB -0.217 18.793 19.000 0.018 0.000 0.774 267 A HN 0.320 nan 8.150 nan 0.000 0.481 268 Q N -1.103 118.715 119.800 0.030 0.000 2.317 268 Q HA 0.304 4.644 4.340 -0.000 0.000 0.220 268 Q C -0.336 175.685 176.000 0.036 0.000 0.873 268 Q CA -0.196 55.625 55.803 0.030 0.000 0.936 268 Q CB 0.328 29.084 28.738 0.030 0.000 1.105 268 Q HN 0.578 nan 8.270 nan 0.000 0.520 269 L N 3.752 125.001 121.223 0.044 0.000 2.331 269 L HA 0.235 4.575 4.340 -0.000 0.000 0.278 269 L C -1.742 175.155 176.870 0.046 0.000 1.106 269 L CA -1.674 53.198 54.840 0.053 0.000 0.824 269 L CB 0.175 42.272 42.059 0.064 0.000 1.142 269 L HN 0.030 nan 8.230 nan 0.000 0.443 270 P HA 0.010 nan 4.420 nan 0.000 0.272 270 P C -0.595 176.732 177.300 0.044 0.000 1.248 270 P CA -0.568 62.558 63.100 0.043 0.000 0.799 270 P CB 0.512 32.240 31.700 0.047 0.000 0.997 271 A N 0.277 123.120 122.820 0.038 0.000 2.561 271 A HA 0.363 4.683 4.320 -0.000 0.000 0.251 271 A C 1.312 178.921 177.584 0.041 0.000 1.062 271 A CA 0.570 52.629 52.037 0.035 0.000 0.761 271 A CB -1.700 17.318 19.000 0.030 0.000 0.986 271 A HN 0.927 nan 8.150 nan 0.000 0.510 272 G N 3.507 112.331 108.800 0.040 0.000 2.290 272 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.270 272 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.270 272 G C 0.373 175.308 174.900 0.058 0.000 0.891 272 G CA 0.475 45.601 45.100 0.044 0.000 1.321 272 G HN 1.044 nan 8.290 nan 0.000 0.425 273 S N 0.279 116.019 115.700 0.066 0.000 2.666 273 S HA 0.507 4.977 4.470 -0.000 0.000 0.279 273 S C 0.994 175.651 174.600 0.096 0.000 1.149 273 S CA -0.502 57.752 58.200 0.090 0.000 1.020 273 S CB 0.755 64.013 63.200 0.097 0.000 1.127 273 S HN 0.714 nan 8.310 nan 0.000 0.537 274 N N -0.798 117.981 118.700 0.132 0.000 2.448 274 N HA 0.488 5.228 4.740 -0.000 0.000 0.274 274 N C 0.474 176.037 175.510 0.088 0.000 1.239 274 N CA -0.466 52.655 53.050 0.118 0.000 0.982 274 N CB 0.236 38.843 38.487 0.199 0.000 1.199 274 N HN 0.619 nan 8.380 nan 0.000 0.576 275 G N -0.267 108.537 108.800 0.007 0.000 2.712 275 G HA2 0.282 4.242 3.960 -0.000 0.000 0.258 275 G HA3 0.282 4.242 3.960 -0.000 0.000 0.258 275 G C -0.622 174.304 174.900 0.042 0.000 1.241 275 G CA -0.266 44.821 45.100 -0.022 0.000 0.923 275 G HN 0.289 nan 8.290 nan 0.000 0.548 276 L N -0.097 121.153 121.223 0.045 0.000 2.334 276 L HA 0.521 4.861 4.340 -0.000 0.000 0.276 276 L C 0.160 177.091 176.870 0.102 0.000 1.014 276 L CA -0.520 54.397 54.840 0.127 0.000 0.815 276 L CB 2.040 44.167 42.059 0.113 0.000 1.268 276 L HN 0.479 nan 8.230 nan 0.000 0.428 277 M N 3.763 123.493 119.600 0.215 0.000 2.436 277 M HA 0.563 5.042 4.480 -0.000 0.000 0.331 277 M C -1.365 175.042 176.300 0.178 0.000 1.135 277 M CA -0.398 55.005 55.300 0.173 0.000 0.987 277 M CB 1.731 34.525 32.600 0.324 0.000 1.687 277 M HN 0.463 nan 8.290 nan 0.000 0.445 278 I N 3.513 124.168 120.570 0.141 0.000 2.382 278 I HA 0.231 4.401 4.170 -0.000 0.000 0.286 278 I C -0.888 175.331 176.117 0.169 0.000 1.002 278 I CA -0.684 60.730 61.300 0.190 0.000 1.135 278 I CB 1.564 39.713 38.000 0.249 0.000 1.288 278 I HN 0.588 nan 8.210 nan 0.000 0.448 279 D N 6.153 126.664 120.400 0.186 0.000 2.365 279 D HA 0.082 4.722 4.640 -0.000 0.000 0.237 279 D C 0.652 177.102 176.300 0.251 0.000 1.190 279 D CA -0.057 54.043 54.000 0.167 0.000 0.867 279 D CB 0.634 41.546 40.800 0.186 0.000 1.050 279 D HN 0.264 nan 8.370 nan 0.000 0.491 280 Y N 1.593 121.888 120.300 -0.007 0.000 2.569 280 Y HA -0.016 4.534 4.550 -0.000 0.000 0.293 280 Y C 1.424 177.277 175.900 -0.079 0.000 1.144 280 Y CA 0.106 58.145 58.100 -0.102 0.000 1.321 280 Y CB -0.423 37.970 38.460 -0.113 0.000 0.982 280 Y HN 0.199 nan 8.280 nan 0.000 0.558 281 S N -2.392 113.398 115.700 0.150 0.000 2.721 281 S HA 0.456 4.926 4.470 -0.000 0.000 0.296 281 S C -0.316 174.325 174.600 0.069 0.000 1.093 281 S CA -0.326 57.885 58.200 0.018 0.000 0.959 281 S CB 0.990 64.083 63.200 -0.179 0.000 1.301 281 S HN 0.445 nan 8.310 nan 0.000 0.550 282 H N 0.162 119.263 119.070 0.051 0.000 1.452 282 H HA -0.249 4.307 4.556 -0.000 0.000 0.090 282 H C 1.633 176.997 175.328 0.059 0.000 0.973 282 H CA 1.194 57.271 56.048 0.049 0.000 1.901 282 H CB -1.576 28.213 29.762 0.044 0.000 2.257 282 H HN 0.747 nan 8.280 nan 0.000 0.961 283 G N -0.118 108.812 108.800 0.216 0.000 2.545 283 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.222 283 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.222 283 G C 1.226 176.211 174.900 0.140 0.000 1.126 283 G CA 1.538 46.726 45.100 0.146 0.000 0.754 283 G HN 0.622 nan 8.290 nan 0.000 0.583 284 N N 0.064 118.860 118.700 0.159 0.000 2.461 284 N HA 0.033 4.773 4.740 -0.000 0.000 0.188 284 N C 1.761 177.312 175.510 0.067 0.000 1.134 284 N CA 0.596 53.752 53.050 0.177 0.000 0.878 284 N CB 0.440 39.038 38.487 0.185 0.000 0.972 284 N HN 0.258 nan 8.380 nan 0.000 0.456 285 S N 0.520 116.244 115.700 0.040 0.000 2.512 285 S HA 0.012 4.482 4.470 -0.000 0.000 0.216 285 S C -0.262 174.346 174.600 0.014 0.000 1.006 285 S CA -0.487 57.709 58.200 -0.007 0.000 0.915 285 S CB -0.271 62.918 63.200 -0.018 0.000 0.824 285 S HN 0.611 nan 8.310 nan 0.000 0.497 286 N N 1.563 120.289 118.700 0.044 0.000 2.688 286 N HA -0.267 4.473 4.740 -0.000 0.000 0.305 286 N C -0.078 175.446 175.510 0.023 0.000 1.206 286 N CA 0.626 53.701 53.050 0.043 0.000 0.738 286 N CB -0.710 37.807 38.487 0.051 0.000 0.999 286 N HN 0.113 nan 8.380 nan 0.000 0.559 287 K N -2.462 117.954 120.400 0.026 0.000 3.529 287 K HA -0.245 4.075 4.320 -0.000 0.000 0.313 287 K C -0.754 175.856 176.600 0.017 0.000 1.316 287 K CA 2.019 58.321 56.287 0.025 0.000 0.988 287 K CB -1.146 31.366 32.500 0.019 0.000 1.252 287 K HN 0.858 nan 8.250 nan 0.000 0.438 288 D N -0.554 119.839 120.400 -0.012 0.000 2.476 288 D HA 0.180 4.820 4.640 -0.000 0.000 0.251 288 D C 0.563 176.784 176.300 -0.132 0.000 1.291 288 D CA -0.634 53.311 54.000 -0.091 0.000 0.939 288 D CB 0.281 40.994 40.800 -0.145 0.000 1.221 288 D HN -0.035 nan 8.370 nan 0.000 0.567 289 F N 2.720 122.644 119.950 -0.043 0.000 2.494 289 F HA 0.059 4.586 4.527 -0.000 0.000 0.298 289 F C 1.430 177.205 175.800 -0.041 0.000 1.106 289 F CA 0.460 58.429 58.000 -0.052 0.000 1.452 289 F CB -0.233 38.737 39.000 -0.051 0.000 1.085 289 F HN 0.115 nan 8.300 nan 0.000 0.569 290 R N 0.368 120.422 120.500 -0.743 0.000 2.299 290 R HA 0.056 4.396 4.340 -0.000 0.000 0.197 290 R C 1.044 177.207 176.300 -0.228 0.000 0.971 290 R CA 0.342 56.156 56.100 -0.477 0.000 1.030 290 R CB -0.449 29.524 30.300 -0.545 0.000 0.932 290 R HN 0.266 nan 8.270 nan 0.000 0.477 291 N N 1.105 119.691 118.700 -0.190 0.000 2.521 291 N HA -0.069 4.671 4.740 -0.000 0.000 0.188 291 N C 1.076 176.488 175.510 -0.163 0.000 1.146 291 N CA 0.628 53.592 53.050 -0.145 0.000 0.893 291 N CB 0.305 38.726 38.487 -0.111 0.000 0.975 291 N HN 0.418 nan 8.380 nan 0.000 0.451 292 Q N 0.109 119.845 119.800 -0.107 0.000 2.083 292 Q HA -0.034 4.306 4.340 -0.000 0.000 0.198 292 Q C -0.711 175.203 176.000 -0.142 0.000 0.969 292 Q CA 1.068 56.825 55.803 -0.076 0.000 0.838 292 Q CB -0.636 28.147 28.738 0.074 0.000 0.900 292 Q HN 0.316 nan 8.270 nan 0.000 0.436 293 P HA -0.111 nan 4.420 nan 0.000 0.221 293 P C 0.836 178.034 177.300 -0.171 0.000 1.150 293 P CA 1.042 64.078 63.100 -0.107 0.000 0.800 293 P CB 0.128 31.788 31.700 -0.067 0.000 0.787 294 K N 0.087 120.382 120.400 -0.174 0.000 2.009 294 K HA -0.105 4.215 4.320 -0.000 0.000 0.210 294 K C 1.857 178.312 176.600 -0.241 0.000 1.049 294 K CA 1.453 57.647 56.287 -0.155 0.000 0.929 294 K CB -1.347 31.083 32.500 -0.117 0.000 0.714 294 K HN -0.138 nan 8.250 nan 0.000 0.440 295 V N 1.438 121.069 119.914 -0.472 0.000 2.332 295 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 295 V C 2.150 177.768 176.094 -0.793 0.000 1.055 295 V CA 2.088 63.858 62.300 -0.885 0.000 1.038 295 V CB -0.868 30.185 31.823 -1.283 0.000 0.651 295 V HN 0.467 nan 8.190 nan 0.000 0.450 296 N N 0.887 119.064 118.700 -0.871 0.000 2.036 296 N HA -0.225 4.515 4.740 -0.000 0.000 0.195 296 N C 1.524 176.885 175.510 -0.248 0.000 1.037 296 N CA 2.192 54.852 53.050 -0.651 0.000 0.855 296 N CB -0.349 37.987 38.487 -0.252 0.000 1.033 296 N HN 0.511 nan 8.380 nan 0.000 0.423 297 D N -0.423 119.877 120.400 -0.167 0.000 2.123 297 D HA -0.115 4.525 4.640 -0.000 0.000 0.196 297 D C 1.989 178.267 176.300 -0.036 0.000 0.992 297 D CA 0.978 54.934 54.000 -0.073 0.000 0.833 297 D CB -0.428 40.339 40.800 -0.055 0.000 0.954 297 D HN 0.161 nan 8.370 nan 0.000 0.455 298 V N 0.958 120.862 119.914 -0.016 0.000 2.594 298 V HA -0.165 3.955 4.120 -0.000 0.000 0.253 298 V C 2.535 178.671 176.094 0.070 0.000 1.069 298 V CA 0.882 63.223 62.300 0.068 0.000 1.082 298 V CB -0.113 31.851 31.823 0.235 0.000 0.680 298 V HN 0.052 nan 8.190 nan 0.000 0.469 299 V N -1.702 118.227 119.914 0.025 0.000 2.446 299 V HA -0.178 3.942 4.120 -0.000 0.000 0.244 299 V C 2.480 178.604 176.094 0.050 0.000 1.039 299 V CA 1.634 63.972 62.300 0.063 0.000 1.045 299 V CB -0.435 31.436 31.823 0.080 0.000 0.681 299 V HN 0.594 nan 8.190 nan 0.000 0.459 300 C N 0.220 119.535 119.300 0.025 0.000 2.393 300 C HA -0.249 4.210 4.460 -0.000 0.000 0.276 300 C C 2.795 177.796 174.990 0.019 0.000 1.215 300 C CA 1.886 60.919 59.018 0.025 0.000 1.743 300 C CB -0.884 26.861 27.740 0.008 0.000 2.044 300 C HN 0.734 nan 8.230 nan 0.000 0.464 301 E N 0.361 120.569 120.200 0.013 0.000 2.049 301 E HA -0.310 4.040 4.350 -0.000 0.000 0.198 301 E C 2.145 178.754 176.600 0.015 0.000 1.007 301 E CA 1.799 58.205 56.400 0.011 0.000 0.809 301 E CB -0.240 29.464 29.700 0.008 0.000 0.749 301 E HN 0.689 nan 8.360 nan 0.000 0.450 302 Q N 0.245 120.059 119.800 0.024 0.000 2.061 302 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 302 Q C 2.415 178.429 176.000 0.023 0.000 0.984 302 Q CA 1.858 57.676 55.803 0.025 0.000 0.846 302 Q CB -0.215 28.545 28.738 0.036 0.000 0.902 302 Q HN 0.430 nan 8.270 nan 0.000 0.421 303 I N 0.769 121.356 120.570 0.029 0.000 2.052 303 I HA -0.352 3.818 4.170 -0.000 0.000 0.235 303 I C 2.523 178.648 176.117 0.014 0.000 1.046 303 I CA 1.141 62.455 61.300 0.023 0.000 1.308 303 I CB -0.675 37.342 38.000 0.028 0.000 1.031 303 I HN 0.224 nan 8.210 nan 0.000 0.395 304 A N 1.001 123.828 122.820 0.012 0.000 1.915 304 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 304 A C 1.841 179.428 177.584 0.005 0.000 1.198 304 A CA 2.357 54.398 52.037 0.007 0.000 0.647 304 A CB -0.934 18.069 19.000 0.005 0.000 0.825 304 A HN 0.555 nan 8.150 nan 0.000 0.456 305 N N -0.704 118.000 118.700 0.006 0.000 2.515 305 N HA 0.149 4.889 4.740 -0.000 0.000 0.191 305 N C 0.991 176.504 175.510 0.005 0.000 1.182 305 N CA 1.118 54.171 53.050 0.005 0.000 0.879 305 N CB 0.363 38.853 38.487 0.004 0.000 0.984 305 N HN 0.785 nan 8.380 nan 0.000 0.453 306 G N 0.633 109.437 108.800 0.006 0.000 2.183 306 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.168 306 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.168 306 G C -0.225 174.680 174.900 0.008 0.000 1.008 306 G CA -0.461 44.643 45.100 0.006 0.000 0.677 306 G HN 0.289 nan 8.290 nan 0.000 0.498 307 E N 1.078 121.285 120.200 0.011 0.000 2.223 307 E HA 0.511 4.861 4.350 -0.000 0.000 0.282 307 E C 1.082 177.689 176.600 0.011 0.000 1.046 307 E CA -0.391 56.018 56.400 0.014 0.000 0.857 307 E CB 0.325 30.038 29.700 0.022 0.000 1.055 307 E HN 0.187 nan 8.360 nan 0.000 0.409 308 N N 3.353 122.058 118.700 0.009 0.000 2.220 308 N HA 0.084 4.824 4.740 -0.000 0.000 0.195 308 N C 0.569 176.080 175.510 0.002 0.000 1.123 308 N CA 0.639 53.691 53.050 0.002 0.000 0.874 308 N CB 0.712 39.199 38.487 0.001 0.000 0.995 308 N HN 0.459 nan 8.380 nan 0.000 0.498 309 A N 0.664 123.492 122.820 0.012 0.000 2.067 309 A HA 0.166 4.486 4.320 -0.000 0.000 0.217 309 A C 1.009 178.603 177.584 0.017 0.000 1.156 309 A CA 0.195 52.242 52.037 0.018 0.000 0.683 309 A CB -0.210 18.808 19.000 0.030 0.000 0.808 309 A HN 0.134 nan 8.150 nan 0.000 0.455 310 I N 1.719 122.300 120.570 0.019 0.000 2.278 310 I HA 0.043 4.213 4.170 -0.000 0.000 0.296 310 I C 1.555 177.664 176.117 -0.014 0.000 1.121 310 I CA 0.207 61.520 61.300 0.022 0.000 1.267 310 I CB 1.024 39.051 38.000 0.045 0.000 1.447 310 I HN 0.342 nan 8.210 nan 0.000 0.509 311 T N 0.979 115.500 114.554 -0.054 0.000 3.037 311 T HA 0.293 4.643 4.350 -0.000 0.000 0.252 311 T C 0.760 175.373 174.700 -0.144 0.000 1.073 311 T CA 0.142 62.177 62.100 -0.107 0.000 1.091 311 T CB 0.448 69.220 68.868 -0.161 0.000 0.935 311 T HN 0.575 nan 8.240 nan 0.000 0.488 312 G N 0.578 109.297 108.800 -0.136 0.000 2.695 312 G HA2 0.619 4.579 3.960 -0.000 0.000 0.290 312 G HA3 0.619 4.579 3.960 -0.000 0.000 0.290 312 G C -1.522 173.322 174.900 -0.093 0.000 1.410 312 G CA -0.305 44.702 45.100 -0.155 0.000 0.844 312 G HN 0.940 nan 8.290 nan 0.000 0.478 313 V N -2.586 117.239 119.914 -0.148 0.000 3.087 313 V HA 0.819 4.939 4.120 -0.000 0.000 0.306 313 V C -0.462 175.469 176.094 -0.272 0.000 1.187 313 V CA -1.191 60.981 62.300 -0.213 0.000 0.999 313 V CB 1.945 33.538 31.823 -0.383 0.000 1.049 313 V HN 0.799 nan 8.190 nan 0.000 0.431 314 M N 3.894 123.331 119.600 -0.272 0.000 2.404 314 M HA 0.689 5.169 4.480 -0.000 0.000 0.338 314 M C -1.164 174.964 176.300 -0.287 0.000 1.150 314 M CA -0.420 54.775 55.300 -0.175 0.000 1.016 314 M CB 1.986 34.585 32.600 -0.002 0.000 1.672 314 M HN 0.669 nan 8.290 nan 0.000 0.448 315 I N 1.749 122.210 120.570 -0.180 0.000 2.548 315 I HA 0.244 4.414 4.170 -0.000 0.000 0.287 315 I C -0.623 175.463 176.117 -0.051 0.000 1.103 315 I CA -0.554 60.666 61.300 -0.132 0.000 1.049 315 I CB 2.333 40.241 38.000 -0.153 0.000 1.232 315 I HN 0.646 nan 8.210 nan 0.000 0.429 316 E N 4.502 124.682 120.200 -0.032 0.000 2.044 316 E HA 0.343 4.693 4.350 -0.000 0.000 0.282 316 E C -0.584 176.004 176.600 -0.020 0.000 1.031 316 E CA -0.158 56.209 56.400 -0.055 0.000 0.824 316 E CB 1.644 31.288 29.700 -0.093 0.000 1.076 316 E HN 0.508 nan 8.360 nan 0.000 0.395 317 S N 3.739 119.437 115.700 -0.003 0.000 2.599 317 S HA 0.552 5.022 4.470 -0.000 0.000 0.294 317 S C -0.800 173.819 174.600 0.031 0.000 1.094 317 S CA -0.684 57.566 58.200 0.084 0.000 0.931 317 S CB 1.645 64.977 63.200 0.221 0.000 1.093 317 S HN 0.475 nan 8.310 nan 0.000 0.488 318 N N 0.926 119.730 118.700 0.174 0.000 3.039 318 N HA 0.425 5.165 4.740 -0.000 0.000 0.257 318 N C 0.853 176.597 175.510 0.390 0.000 1.497 318 N CA -0.522 52.594 53.050 0.110 0.000 0.861 318 N CB 1.031 39.493 38.487 -0.041 0.000 1.479 318 N HN 0.625 nan 8.380 nan 0.000 0.547 319 I N 0.459 121.208 120.570 0.297 0.000 2.179 319 I HA -0.166 4.004 4.170 -0.000 0.000 0.242 319 I C 0.233 176.473 176.117 0.204 0.000 1.088 319 I CA 1.075 62.534 61.300 0.265 0.000 1.357 319 I CB -0.138 37.905 38.000 0.072 0.000 1.051 319 I HN 0.307 nan 8.210 nan 0.000 0.409 320 N N 0.949 119.708 118.700 0.099 0.000 2.292 320 N HA 0.217 4.957 4.740 -0.000 0.000 0.303 320 N C -0.746 174.776 175.510 0.020 0.000 1.140 320 N CA -0.526 52.569 53.050 0.075 0.000 0.788 320 N CB 1.463 39.980 38.487 0.050 0.000 1.361 320 N HN 0.195 nan 8.380 nan 0.000 0.489 321 E N -0.022 120.186 120.200 0.013 0.000 2.369 321 E HA 0.494 4.844 4.350 -0.000 0.000 0.255 321 E C 0.688 177.150 176.600 -0.230 0.000 1.172 321 E CA -0.417 55.933 56.400 -0.084 0.000 0.932 321 E CB 0.423 30.161 29.700 0.064 0.000 1.040 321 E HN 0.658 nan 8.360 nan 0.000 0.454 322 G N 1.164 109.589 108.800 -0.625 0.000 2.488 322 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.237 322 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.237 322 G C -0.627 174.018 174.900 -0.425 0.000 1.209 322 G CA 0.014 44.739 45.100 -0.624 0.000 0.929 322 G HN 1.337 nan 8.290 nan 0.000 0.578 323 N N -0.579 117.977 118.700 -0.240 0.000 3.339 323 N HA 0.567 5.307 4.740 -0.000 0.000 0.275 323 N C -0.926 174.515 175.510 -0.115 0.000 1.514 323 N CA 0.255 53.203 53.050 -0.171 0.000 0.879 323 N CB 0.812 39.204 38.487 -0.158 0.000 1.557 323 N HN 1.847 nan 8.380 nan 0.000 0.524 324 Q N -1.495 118.238 119.800 -0.112 0.000 2.647 324 Q HA 0.614 4.954 4.340 -0.000 0.000 0.283 324 Q C -0.948 174.992 176.000 -0.101 0.000 0.943 324 Q CA -1.142 54.606 55.803 -0.092 0.000 0.813 324 Q CB 0.900 29.582 28.738 -0.093 0.000 1.477 324 Q HN 0.772 nan 8.270 nan 0.000 0.393 325 G N 0.505 109.261 108.800 -0.074 0.000 2.580 325 G HA2 0.561 4.521 3.960 -0.000 0.000 0.278 325 G HA3 0.561 4.521 3.960 -0.000 0.000 0.278 325 G C -0.824 174.018 174.900 -0.095 0.000 1.212 325 G CA -0.723 44.336 45.100 -0.069 0.000 0.939 325 G HN 0.394 nan 8.290 nan 0.000 0.513 326 I N 1.466 121.984 120.570 -0.086 0.000 2.339 326 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 326 I C -1.603 174.479 176.117 -0.058 0.000 0.994 326 I CA -1.432 59.807 61.300 -0.102 0.000 1.191 326 I CB 1.194 39.124 38.000 -0.117 0.000 1.343 326 I HN 0.274 nan 8.210 nan 0.000 0.458 331 K N 0.800 121.176 120.400 -0.040 0.000 2.107 331 K HA -0.096 4.224 4.320 -0.000 0.000 0.211 331 K C 2.440 179.034 176.600 -0.010 0.000 1.049 331 K CA 2.404 58.670 56.287 -0.034 0.000 0.927 331 K CB -0.382 32.106 32.500 -0.019 0.000 0.714 331 K HN 0.402 nan 8.250 nan 0.000 0.452 332 A N 0.005 122.821 122.820 -0.007 0.000 2.125 332 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 332 A C 2.091 179.676 177.584 0.001 0.000 1.156 332 A CA 1.582 53.620 52.037 0.001 0.000 0.671 332 A CB -0.586 18.413 19.000 -0.002 0.000 0.794 332 A HN 0.571 nan 8.150 nan 0.000 0.459 333 G N -0.812 107.983 108.800 -0.008 0.000 2.662 333 G HA2 0.282 4.242 3.960 -0.000 0.000 0.212 333 G HA3 0.282 4.242 3.960 -0.000 0.000 0.212 333 G C 0.722 175.618 174.900 -0.007 0.000 1.141 333 G CA -0.251 44.844 45.100 -0.008 0.000 0.797 333 G HN 0.403 nan 8.290 nan 0.000 0.531 334 L N 0.008 121.225 121.223 -0.010 0.000 2.473 334 L HA 0.160 4.500 4.340 -0.000 0.000 0.280 334 L C 0.726 177.615 176.870 0.031 0.000 1.266 334 L CA 0.299 55.134 54.840 -0.007 0.000 0.824 334 L CB 0.344 42.403 42.059 0.000 0.000 1.091 334 L HN 0.031 nan 8.230 nan 0.000 0.534 335 K N 0.202 120.625 120.400 0.038 0.000 2.203 335 K HA 0.226 4.546 4.320 -0.000 0.000 0.251 335 K C -0.946 175.724 176.600 0.116 0.000 0.944 335 K CA -0.768 55.562 56.287 0.071 0.000 0.829 335 K CB 1.231 33.756 32.500 0.042 0.000 1.125 335 K HN 0.296 nan 8.250 nan 0.000 0.430 336 Y N 1.629 121.938 120.300 0.015 0.000 2.597 336 Y HA 0.126 4.676 4.550 -0.000 0.000 0.336 336 Y C 1.146 177.061 175.900 0.025 0.000 1.216 336 Y CA 1.730 59.838 58.100 0.013 0.000 1.463 336 Y CB 0.637 39.098 38.460 0.002 0.000 1.303 336 Y HN 0.951 nan 8.280 nan 0.000 0.576 337 G N 3.568 111.958 108.800 -0.684 0.000 2.321 337 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.287 337 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.287 337 G C -0.846 173.966 174.900 -0.146 0.000 1.018 337 G CA 0.468 45.301 45.100 -0.446 0.000 0.855 337 G HN 0.687 nan 8.290 nan 0.000 0.507 338 V N 0.319 120.190 119.914 -0.072 0.000 2.444 338 V HA 0.614 4.734 4.120 -0.000 0.000 0.294 338 V C 0.879 176.945 176.094 -0.045 0.000 1.022 338 V CA -0.188 62.078 62.300 -0.056 0.000 0.850 338 V CB 1.626 33.417 31.823 -0.052 0.000 0.992 338 V HN 0.640 nan 8.190 nan 0.000 0.426 339 S N 4.482 120.133 115.700 -0.081 0.000 2.559 339 S HA 0.169 4.639 4.470 -0.000 0.000 0.282 339 S C 0.706 175.190 174.600 -0.193 0.000 1.336 339 S CA 0.267 58.411 58.200 -0.094 0.000 1.037 339 S CB 0.212 63.351 63.200 -0.101 0.000 0.853 339 S HN 0.799 nan 8.310 nan 0.000 0.523 340 I N 1.170 121.576 120.570 -0.273 0.000 3.833 340 I HA 0.358 4.528 4.170 -0.000 0.000 0.328 340 I C 0.296 176.358 176.117 -0.091 0.000 1.554 340 I CA -0.485 60.634 61.300 -0.301 0.000 1.116 340 I CB -0.036 37.589 38.000 -0.624 0.000 1.182 340 I HN 0.650 nan 8.210 nan 0.000 0.459 341 T N -3.290 111.252 114.554 -0.019 0.000 2.538 341 T HA 0.346 4.696 4.350 -0.000 0.000 0.216 341 T C -0.387 174.311 174.700 -0.003 0.000 0.763 341 T CA -0.517 61.616 62.100 0.055 0.000 1.313 341 T CB -0.006 68.946 68.868 0.141 0.000 1.592 341 T HN -0.006 nan 8.240 nan 0.000 0.466 342 D N 1.943 122.344 120.400 0.002 0.000 2.472 342 D HA 0.475 5.115 4.640 -0.000 0.000 0.237 342 D C 0.434 176.669 176.300 -0.107 0.000 1.141 342 D CA 0.207 54.181 54.000 -0.044 0.000 0.875 342 D CB 0.482 41.243 40.800 -0.065 0.000 1.192 342 D HN 0.853 nan 8.370 nan 0.000 0.450 343 A N 1.781 124.515 122.820 -0.143 0.000 2.406 343 A HA 0.395 4.715 4.320 -0.000 0.000 0.243 343 A C 0.029 177.396 177.584 -0.362 0.000 1.082 343 A CA -0.240 51.595 52.037 -0.335 0.000 0.786 343 A CB 0.253 18.985 19.000 -0.448 0.000 1.029 343 A HN 0.698 nan 8.150 nan 0.000 0.495 344 C N 0.060 119.046 119.300 -0.524 0.000 3.080 344 C HA 0.627 5.087 4.460 -0.000 0.000 0.307 344 C C 0.039 174.898 174.990 -0.219 0.000 1.311 344 C CA -0.699 58.162 59.018 -0.262 0.000 1.533 344 C CB 0.878 28.533 27.740 -0.142 0.000 1.970 344 C HN 0.881 nan 8.230 nan 0.000 0.467 345 I N 1.338 121.955 120.570 0.078 0.000 2.441 345 I HA 0.603 4.773 4.170 -0.000 0.000 0.287 345 I C 0.783 176.961 176.117 0.102 0.000 1.049 345 I CA 0.275 61.682 61.300 0.179 0.000 1.381 345 I CB -0.050 38.047 38.000 0.162 0.000 1.409 345 I HN 0.801 nan 8.210 nan 0.000 0.523 346 G N 5.089 113.956 108.800 0.112 0.000 2.744 346 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.257 346 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.257 346 G C 0.331 175.326 174.900 0.159 0.000 1.244 346 G CA -0.432 44.750 45.100 0.136 0.000 0.916 346 G HN 1.052 nan 8.290 nan 0.000 0.564 347 W N -0.076 121.269 121.300 0.075 0.000 2.354 347 W HA -0.108 4.551 4.660 -0.000 0.000 0.315 347 W C 2.161 178.692 176.519 0.020 0.000 1.206 347 W CA 1.799 59.170 57.345 0.044 0.000 1.290 347 W CB -0.184 29.280 29.460 0.006 0.000 1.152 347 W HN 0.834 nan 8.180 nan 0.000 0.489 348 E N -0.214 119.976 120.200 -0.017 0.000 2.114 348 E HA -0.250 4.100 4.350 -0.000 0.000 0.199 348 E C 2.031 178.509 176.600 -0.203 0.000 1.008 348 E CA 2.651 58.990 56.400 -0.100 0.000 0.810 348 E CB -0.535 29.195 29.700 0.050 0.000 0.739 348 E HN 0.185 nan 8.360 nan 0.000 0.456 349 T N 0.364 114.844 114.554 -0.124 0.000 2.708 349 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 349 T C 2.034 176.621 174.700 -0.190 0.000 1.037 349 T CA 1.712 63.750 62.100 -0.103 0.000 1.146 349 T CB -0.488 68.370 68.868 -0.017 0.000 0.865 349 T HN 0.208 nan 8.240 nan 0.000 0.435 350 T N 1.705 116.086 114.554 -0.288 0.000 2.720 350 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 350 T C 1.872 176.273 174.700 -0.498 0.000 1.037 350 T CA 1.287 63.169 62.100 -0.363 0.000 1.144 350 T CB -0.269 68.353 68.868 -0.410 0.000 0.864 350 T HN 0.501 nan 8.240 nan 0.000 0.444 351 E N 0.623 120.378 120.200 -0.741 0.000 2.077 351 E HA -0.208 4.141 4.350 -0.000 0.000 0.193 351 E C 2.127 178.566 176.600 -0.267 0.000 0.989 351 E CA 1.069 57.138 56.400 -0.552 0.000 0.800 351 E CB -0.073 29.331 29.700 -0.492 0.000 0.746 351 E HN 0.379 nan 8.360 nan 0.000 0.452 352 D N -0.052 120.218 120.400 -0.217 0.000 2.087 352 D HA -0.161 4.479 4.640 -0.000 0.000 0.192 352 D C 2.041 178.285 176.300 -0.093 0.000 0.993 352 D CA 1.468 55.395 54.000 -0.121 0.000 0.828 352 D CB -0.196 40.545 40.800 -0.098 0.000 0.968 352 D HN 0.077 nan 8.370 nan 0.000 0.448 353 V N 1.314 121.174 119.914 -0.091 0.000 2.231 353 V HA -0.283 3.837 4.120 -0.000 0.000 0.250 353 V C 2.924 179.000 176.094 -0.029 0.000 1.058 353 V CA 1.676 63.956 62.300 -0.033 0.000 1.022 353 V CB -0.658 31.167 31.823 0.004 0.000 0.640 353 V HN 0.281 nan 8.190 nan 0.000 0.445 354 L N -0.801 120.376 121.223 -0.077 0.000 1.989 354 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 354 L C 2.781 179.623 176.870 -0.048 0.000 1.071 354 L CA 1.917 56.717 54.840 -0.066 0.000 0.749 354 L CB -0.687 41.312 42.059 -0.102 0.000 0.890 354 L HN 0.237 nan 8.230 nan 0.000 0.431 355 R N 0.213 120.678 120.500 -0.060 0.000 2.091 355 R HA -0.184 4.156 4.340 -0.000 0.000 0.238 355 R C 2.320 178.605 176.300 -0.026 0.000 1.136 355 R CA 1.459 57.536 56.100 -0.039 0.000 0.959 355 R CB -0.254 30.020 30.300 -0.043 0.000 0.856 355 R HN 0.343 nan 8.270 nan 0.000 0.437 356 K N 0.502 120.887 120.400 -0.025 0.000 2.148 356 K HA -0.069 4.251 4.320 -0.000 0.000 0.204 356 K C 2.057 178.657 176.600 -0.001 0.000 1.050 356 K CA 0.738 57.017 56.287 -0.014 0.000 0.942 356 K CB -0.058 32.432 32.500 -0.016 0.000 0.724 356 K HN 0.196 nan 8.250 nan 0.000 0.446 357 L N 0.459 121.685 121.223 0.006 0.000 2.109 357 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 357 L C 2.317 179.188 176.870 0.003 0.000 1.086 357 L CA 0.906 55.758 54.840 0.020 0.000 0.760 357 L CB -0.369 41.707 42.059 0.028 0.000 0.910 357 L HN 0.165 nan 8.230 nan 0.000 0.437 358 A N 0.023 122.838 122.820 -0.008 0.000 1.858 358 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 358 A C 2.467 180.046 177.584 -0.008 0.000 1.190 358 A CA 1.806 53.836 52.037 -0.011 0.000 0.617 358 A CB -0.832 18.160 19.000 -0.015 0.000 0.827 358 A HN 0.512 nan 8.150 nan 0.000 0.443 359 A N -0.074 122.742 122.820 -0.007 0.000 1.865 359 A HA 0.079 4.399 4.320 -0.000 0.000 0.217 359 A C 2.549 180.131 177.584 -0.003 0.000 1.191 359 A CA 2.517 54.551 52.037 -0.005 0.000 0.623 359 A CB -1.241 17.755 19.000 -0.006 0.000 0.826 359 A HN 1.241 nan 8.150 nan 0.000 0.444 360 A N -0.690 122.131 122.820 0.001 0.000 1.986 360 A HA -0.070 4.250 4.320 -0.000 0.000 0.220 360 A C 2.208 179.794 177.584 0.003 0.000 1.171 360 A CA 2.050 54.090 52.037 0.005 0.000 0.640 360 A CB -0.918 18.090 19.000 0.013 0.000 0.811 360 A HN 0.480 nan 8.150 nan 0.000 0.451 361 V N -0.232 119.682 119.914 -0.000 0.000 2.453 361 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 361 V C 2.584 178.674 176.094 -0.006 0.000 1.048 361 V CA 1.951 64.248 62.300 -0.005 0.000 1.049 361 V CB -0.806 31.011 31.823 -0.011 0.000 0.672 361 V HN 0.524 nan 8.190 nan 0.000 0.457 362 R N 0.038 120.535 120.500 -0.006 0.000 2.075 362 R HA -0.223 4.117 4.340 -0.000 0.000 0.230 362 R C 2.430 178.728 176.300 -0.004 0.000 1.140 362 R CA 1.861 57.958 56.100 -0.005 0.000 0.928 362 R CB -0.632 29.665 30.300 -0.005 0.000 0.834 362 R HN 0.425 nan 8.270 nan 0.000 0.429 363 Q N 1.434 121.232 119.800 -0.003 0.000 2.118 363 Q HA -0.246 4.094 4.340 -0.000 0.000 0.211 363 Q C 2.002 178.001 176.000 -0.001 0.000 0.998 363 Q CA 2.083 57.885 55.803 -0.002 0.000 0.872 363 Q CB -0.341 28.397 28.738 -0.001 0.000 0.925 363 Q HN 0.226 nan 8.270 nan 0.000 0.414 364 R N -0.566 119.933 120.500 -0.001 0.000 2.120 364 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 364 R C 2.369 178.668 176.300 -0.002 0.000 1.123 364 R CA 1.357 57.456 56.100 -0.001 0.000 0.975 364 R CB -0.135 30.165 30.300 -0.000 0.000 0.866 364 R HN 0.250 nan 8.270 nan 0.000 0.446 365 R N 0.125 120.623 120.500 -0.004 0.000 2.083 365 R HA -0.175 4.165 4.340 -0.000 0.000 0.237 365 R C 2.017 178.315 176.300 -0.003 0.000 1.137 365 R CA 1.949 58.046 56.100 -0.005 0.000 0.951 365 R CB -0.106 30.191 30.300 -0.006 0.000 0.851 365 R HN 0.177 nan 8.270 nan 0.000 0.434 366 E N -0.155 120.044 120.200 -0.003 0.000 2.017 366 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 366 E C 1.841 178.441 176.600 -0.001 0.000 0.997 366 E CA 1.274 57.673 56.400 -0.002 0.000 0.804 366 E CB -0.189 29.510 29.700 -0.002 0.000 0.757 366 E HN 0.028 nan 8.360 nan 0.000 0.448 367 V N 2.001 121.914 119.914 -0.001 0.000 2.636 367 V HA -0.289 3.831 4.120 -0.000 0.000 0.258 367 V C 1.429 177.523 176.094 -0.000 0.000 1.092 367 V CA 1.898 64.198 62.300 -0.000 0.000 1.110 367 V CB -0.573 31.250 31.823 0.001 0.000 0.685 367 V HN 0.319 nan 8.190 nan 0.000 0.481 368 N N -0.217 118.483 118.700 -0.001 0.000 2.422 368 N HA 0.046 4.786 4.740 -0.000 0.000 0.181 368 N C 0.876 176.385 175.510 -0.001 0.000 1.080 368 N CA 0.689 53.739 53.050 -0.001 0.000 0.893 368 N CB -0.096 38.390 38.487 -0.002 0.000 0.973 368 N HN 0.660 nan 8.380 nan 0.000 0.456 369 K N 1.475 121.875 120.400 -0.001 0.000 2.187 369 K HA 0.583 4.903 4.320 -0.000 0.000 0.247 369 K C 0.559 177.159 176.600 -0.000 0.000 1.019 369 K CA 0.313 56.600 56.287 -0.001 0.000 0.893 369 K CB -0.198 32.301 32.500 -0.001 0.000 1.025 369 K HN 0.417 nan 8.250 nan 0.000 0.500 370 K N 0.000 120.400 120.400 0.000 0.000 2.780 370 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 370 K CA 0.000 nan 56.287 nan 0.000 0.838 370 K CB 0.000 nan 32.500 nan 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543