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 2vra_1_C DATA FIRST_RESID 52 DATA SEQUENCE QYQSPRIIEH PTDLVVKKNE PATLNcKVEG KPEPTIEWFK DGEPVSTNEK DATA SEQUENCE KSHRVQFKDG ALFFYRTMQG KKEQDGGEYW cVAKNRVGQA VSRHASLQIA DATA SEQUENCE VLRDDFRVEP KDTRVAKGET ALLEcGPPKG IPEPTLIWIK DGVPLDDXXX DATA SEQUENCE XXXXXXXRVR IVDGGNLLIS NVEPIDEGNY KcIAQNLVGT RESSYAKLIV DATA SEQUENCE QV 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 52 Q HA 0.000 nan 4.340 nan 0.000 0.214 52 Q C 0.000 175.498 176.000 -0.837 0.000 1.003 52 Q CA 0.000 55.501 55.803 -0.503 0.000 1.022 52 Q CB 0.000 28.546 28.738 -0.319 0.000 1.108 53 Y N -0.080 120.222 120.300 0.002 0.000 2.301 53 Y HA 0.382 4.931 4.550 -0.000 0.000 0.325 53 Y C 0.378 176.280 175.900 0.003 0.000 1.103 53 Y CA -0.638 57.463 58.100 0.002 0.000 1.182 53 Y CB 1.501 39.963 38.460 0.002 0.000 1.139 53 Y HN 0.659 nan 8.280 nan 0.000 0.443 54 Q N 1.022 120.895 119.800 0.121 0.000 2.386 54 Q HA 0.495 4.834 4.340 -0.000 0.000 0.282 54 Q C 0.649 176.692 176.000 0.071 0.000 1.050 54 Q CA 0.407 56.253 55.803 0.071 0.000 0.918 54 Q CB 0.312 29.080 28.738 0.049 0.000 1.266 54 Q HN 0.814 nan 8.270 nan 0.000 0.423 55 S N 0.725 116.454 115.700 0.048 0.000 2.647 55 S HA 0.743 5.212 4.470 -0.000 0.000 0.284 55 S C -2.467 172.149 174.600 0.025 0.000 1.134 55 S CA -1.302 56.920 58.200 0.037 0.000 1.027 55 S CB 0.971 64.189 63.200 0.030 0.000 1.180 55 S HN 0.565 nan 8.310 nan 0.000 0.521 56 P HA 0.297 nan 4.420 nan 0.000 0.265 56 P C -0.933 176.369 177.300 0.003 0.000 1.222 56 P CA 0.213 63.316 63.100 0.006 0.000 0.767 56 P CB 0.137 31.839 31.700 0.003 0.000 0.801 57 R N 3.765 124.263 120.500 -0.002 0.000 2.439 57 R HA 0.476 4.816 4.340 -0.000 0.000 0.310 57 R C -0.308 175.973 176.300 -0.032 0.000 0.955 57 R CA -0.764 55.333 56.100 -0.005 0.000 0.853 57 R CB 1.652 31.956 30.300 0.008 0.000 1.171 57 R HN 0.448 nan 8.270 nan 0.000 0.449 58 I N 5.073 125.602 120.570 -0.068 0.000 2.301 58 I HA 0.079 4.249 4.170 -0.000 0.000 0.292 58 I C 1.438 177.479 176.117 -0.126 0.000 1.046 58 I CA -0.038 61.163 61.300 -0.165 0.000 1.282 58 I CB 0.958 38.725 38.000 -0.388 0.000 1.409 58 I HN 0.655 nan 8.210 nan 0.000 0.484 59 I N 4.146 124.676 120.570 -0.066 0.000 2.286 59 I HA -0.051 4.119 4.170 -0.000 0.000 0.245 59 I C 1.061 177.194 176.117 0.027 0.000 1.104 59 I CA 1.115 62.413 61.300 -0.002 0.000 1.397 59 I CB 0.045 38.053 38.000 0.013 0.000 1.072 59 I HN 0.592 nan 8.210 nan 0.000 0.417 60 E N 0.682 120.882 120.200 -0.000 0.000 2.244 60 E HA 0.242 4.592 4.350 -0.000 0.000 0.260 60 E C -0.754 175.875 176.600 0.048 0.000 0.884 60 E CA -0.450 55.995 56.400 0.076 0.000 0.777 60 E CB 1.013 30.767 29.700 0.090 0.000 1.197 60 E HN 0.216 nan 8.360 nan 0.000 0.416 61 H N 3.056 122.182 119.070 0.093 0.000 2.544 61 H HA 0.265 4.821 4.556 -0.000 0.000 0.365 61 H C -1.969 173.456 175.328 0.162 0.000 1.268 61 H CA -1.657 54.462 56.048 0.119 0.000 1.400 61 H CB 0.905 30.734 29.762 0.113 0.000 1.538 61 H HN 0.385 nan 8.280 nan 0.000 0.597 62 P HA 0.007 nan 4.420 nan 0.000 0.280 62 P C -0.170 177.290 177.300 0.267 0.000 1.244 62 P CA -0.256 63.046 63.100 0.337 0.000 0.784 62 P CB 0.916 32.907 31.700 0.484 0.000 0.913 63 T N -0.104 114.568 114.554 0.196 0.000 2.895 63 T HA 0.248 4.598 4.350 -0.000 0.000 0.283 63 T C 0.016 174.794 174.700 0.129 0.000 1.014 63 T CA -0.777 61.413 62.100 0.149 0.000 1.037 63 T CB 0.394 69.330 68.868 0.113 0.000 1.006 63 T HN 0.196 nan 8.240 nan 0.000 0.468 64 D N 1.513 121.983 120.400 0.116 0.000 2.478 64 D HA 0.279 4.919 4.640 -0.000 0.000 0.234 64 D C -0.223 176.115 176.300 0.064 0.000 1.154 64 D CA 0.283 54.342 54.000 0.098 0.000 0.874 64 D CB 0.614 41.463 40.800 0.082 0.000 1.198 64 D HN 0.509 nan 8.370 nan 0.000 0.455 65 L N 1.537 122.785 121.223 0.042 0.000 2.434 65 L HA 0.449 4.789 4.340 -0.000 0.000 0.260 65 L C -1.511 175.350 176.870 -0.016 0.000 0.983 65 L CA -0.696 54.148 54.840 0.007 0.000 0.820 65 L CB 2.373 44.421 42.059 -0.018 0.000 1.361 65 L HN 0.138 nan 8.230 nan 0.000 0.410 66 V N 4.652 124.553 119.914 -0.022 0.000 2.483 66 V HA 0.804 4.924 4.120 -0.000 0.000 0.297 66 V C -0.625 175.442 176.094 -0.045 0.000 1.027 66 V CA -0.354 61.926 62.300 -0.033 0.000 0.855 66 V CB 1.772 33.585 31.823 -0.017 0.000 0.995 66 V HN 0.724 nan 8.190 nan 0.000 0.424 67 V N 2.064 121.936 119.914 -0.069 0.000 3.130 67 V HA 0.696 4.816 4.120 -0.000 0.000 0.310 67 V C -0.687 175.364 176.094 -0.072 0.000 1.158 67 V CA -1.298 60.960 62.300 -0.070 0.000 1.029 67 V CB 2.246 34.013 31.823 -0.095 0.000 1.057 67 V HN 0.714 nan 8.190 nan 0.000 0.436 68 K N 1.244 121.609 120.400 -0.059 0.000 2.174 68 K HA 0.608 4.927 4.320 -0.000 0.000 0.275 68 K C 0.358 176.916 176.600 -0.069 0.000 1.015 68 K CA -0.085 56.168 56.287 -0.057 0.000 0.933 68 K CB 1.025 33.500 32.500 -0.041 0.000 1.025 68 K HN 1.057 nan 8.250 nan 0.000 0.463 69 K N 1.972 122.329 120.400 -0.071 0.000 2.600 69 K HA -0.174 4.146 4.320 -0.000 0.000 0.280 69 K C 0.298 176.856 176.600 -0.069 0.000 0.971 69 K CA 1.209 57.450 56.287 -0.078 0.000 1.053 69 K CB -0.903 31.556 32.500 -0.069 0.000 0.856 69 K HN 1.005 nan 8.250 nan 0.000 0.495 70 N N -0.560 118.092 118.700 -0.080 0.000 2.909 70 N HA -0.178 4.562 4.740 -0.000 0.000 0.242 70 N C -0.398 175.084 175.510 -0.047 0.000 0.975 70 N CA 1.113 54.124 53.050 -0.064 0.000 0.921 70 N CB -0.554 37.906 38.487 -0.045 0.000 1.112 70 N HN 0.888 nan 8.380 nan 0.000 0.581 71 E N 0.800 120.966 120.200 -0.057 0.000 2.250 71 E HA 0.367 4.717 4.350 -0.000 0.000 0.265 71 E C -2.294 174.279 176.600 -0.045 0.000 1.033 71 E CA -1.732 54.649 56.400 -0.031 0.000 0.888 71 E CB 1.155 30.837 29.700 -0.030 0.000 1.151 71 E HN 0.022 nan 8.360 nan 0.000 0.412 72 P HA 0.258 nan 4.420 nan 0.000 0.276 72 P C -1.496 175.799 177.300 -0.008 0.000 1.252 72 P CA -0.311 62.801 63.100 0.020 0.000 0.802 72 P CB 1.094 32.921 31.700 0.211 0.000 1.035 73 A N 0.682 123.483 122.820 -0.031 0.000 2.547 73 A HA 0.682 5.002 4.320 -0.000 0.000 0.297 73 A C -0.929 176.729 177.584 0.124 0.000 1.056 73 A CA -0.383 51.632 52.037 -0.036 0.000 0.688 73 A CB 1.123 19.934 19.000 -0.315 0.000 1.282 73 A HN 0.426 nan 8.150 nan 0.000 0.400 74 T N 2.125 116.734 114.554 0.093 0.000 2.886 74 T HA 0.640 4.990 4.350 -0.000 0.000 0.292 74 T C -0.939 173.744 174.700 -0.027 0.000 1.012 74 T CA -0.324 61.819 62.100 0.072 0.000 0.982 74 T CB 1.038 69.979 68.868 0.121 0.000 1.018 74 T HN 0.500 nan 8.240 nan 0.000 0.451 75 L N 3.495 124.635 121.223 -0.139 0.000 2.372 75 L HA 0.486 4.826 4.340 -0.000 0.000 0.274 75 L C -0.186 176.706 176.870 0.037 0.000 0.988 75 L CA -1.086 53.694 54.840 -0.099 0.000 0.833 75 L CB 1.465 43.326 42.059 -0.329 0.000 1.236 75 L HN 0.514 nan 8.230 nan 0.000 0.410 76 N N 1.463 120.274 118.700 0.186 0.000 2.483 76 N HA 0.300 5.040 4.740 -0.000 0.000 0.269 76 N C -0.514 175.223 175.510 0.378 0.000 1.209 76 N CA -0.219 52.981 53.050 0.249 0.000 0.969 76 N CB 2.009 40.598 38.487 0.170 0.000 1.173 76 N HN 0.570 nan 8.380 nan 0.000 0.475 77 c N 1.972 120.746 118.600 0.290 0.000 3.319 77 c HA 0.193 4.763 4.570 -0.000 0.000 0.258 77 c C -0.443 173.686 174.090 0.065 0.000 1.068 77 c CA -0.870 55.543 56.329 0.139 0.000 1.193 77 c CB -1.146 41.384 42.510 0.034 0.000 1.770 77 c HN 0.663 nan 8.230 nan 0.000 0.604 78 K N 2.412 122.840 120.400 0.046 0.000 2.339 78 K HA 0.609 4.929 4.320 -0.000 0.000 0.286 78 K C -0.042 176.547 176.600 -0.019 0.000 1.050 78 K CA 0.186 56.491 56.287 0.030 0.000 0.956 78 K CB 0.744 33.267 32.500 0.039 0.000 0.990 78 K HN 0.913 nan 8.250 nan 0.000 0.475 79 V N 0.827 120.735 119.914 -0.010 0.000 3.130 79 V HA 0.763 4.883 4.120 -0.000 0.000 0.310 79 V C -1.550 174.541 176.094 -0.004 0.000 1.158 79 V CA -0.812 61.472 62.300 -0.026 0.000 1.029 79 V CB 1.906 33.706 31.823 -0.038 0.000 1.057 79 V HN 0.926 nan 8.190 nan 0.000 0.436 80 E N 1.454 121.652 120.200 -0.004 0.000 2.321 80 E HA 0.847 5.197 4.350 -0.000 0.000 0.278 80 E C -0.519 176.088 176.600 0.012 0.000 0.902 80 E CA -0.581 55.825 56.400 0.009 0.000 0.758 80 E CB 2.126 31.834 29.700 0.013 0.000 1.213 80 E HN 1.536 nan 8.360 nan 0.000 0.426 81 G N 0.149 108.961 108.800 0.020 0.000 2.576 81 G HA2 0.627 4.587 3.960 -0.000 0.000 0.290 81 G HA3 0.627 4.587 3.960 -0.000 0.000 0.290 81 G C -1.728 173.195 174.900 0.039 0.000 1.442 81 G CA -0.413 44.703 45.100 0.028 0.000 0.792 81 G HN 0.585 nan 8.290 nan 0.000 0.491 82 K N 1.074 121.507 120.400 0.056 0.000 2.559 82 K HA 0.863 5.183 4.320 -0.000 0.000 0.249 82 K C -2.907 173.710 176.600 0.028 0.000 0.958 82 K CA -1.509 54.821 56.287 0.072 0.000 0.901 82 K CB 1.680 34.289 32.500 0.182 0.000 1.124 82 K HN 0.504 nan 8.250 nan 0.000 0.437 83 P HA 0.331 nan 4.420 nan 0.000 0.289 83 P C 0.183 177.482 177.300 -0.001 0.000 1.299 83 P CA -0.229 62.858 63.100 -0.022 0.000 0.766 83 P CB 0.308 31.977 31.700 -0.051 0.000 1.226 84 E N 0.795 120.995 120.200 -0.000 0.000 2.614 84 E HA 0.075 4.424 4.350 -0.000 0.000 0.245 84 E C -1.851 174.750 176.600 0.002 0.000 1.039 84 E CA -1.189 55.214 56.400 0.005 0.000 0.948 84 E CB -1.944 27.759 29.700 0.005 0.000 0.937 84 E HN 0.312 nan 8.360 nan 0.000 0.498 85 P HA 0.200 nan 4.420 nan 0.000 0.275 85 P C 0.112 177.412 177.300 0.001 0.000 1.270 85 P CA 0.019 63.119 63.100 0.001 0.000 0.791 85 P CB 0.609 32.309 31.700 -0.000 0.000 1.089 86 T N -2.522 112.032 114.554 -0.001 0.000 2.855 86 T HA 0.682 5.032 4.350 -0.000 0.000 0.281 86 T C -0.003 174.688 174.700 -0.015 0.000 1.007 86 T CA -0.795 61.304 62.100 -0.001 0.000 1.009 86 T CB 0.415 69.286 68.868 0.004 0.000 0.983 86 T HN 0.197 nan 8.240 nan 0.000 0.455 87 I N 1.957 122.512 120.570 -0.024 0.000 2.460 87 I HA 0.557 4.726 4.170 -0.000 0.000 0.298 87 I C 0.149 176.209 176.117 -0.094 0.000 0.989 87 I CA -0.825 60.427 61.300 -0.081 0.000 1.173 87 I CB 1.944 39.890 38.000 -0.090 0.000 1.338 87 I HN 0.761 nan 8.210 nan 0.000 0.456 88 E N 4.327 124.422 120.200 -0.176 0.000 2.314 88 E HA 0.392 4.742 4.350 -0.000 0.000 0.272 88 E C -2.034 174.334 176.600 -0.386 0.000 0.884 88 E CA -0.667 55.613 56.400 -0.200 0.000 0.753 88 E CB 1.900 31.518 29.700 -0.137 0.000 1.213 88 E HN 0.396 nan 8.360 nan 0.000 0.432 89 W N 3.095 124.165 121.300 -0.383 0.000 2.551 89 W HA 0.531 5.191 4.660 -0.000 0.000 0.330 89 W C -0.771 175.290 176.519 -0.765 0.000 1.063 89 W CA -0.348 56.773 57.345 -0.374 0.000 1.222 89 W CB 1.017 30.334 29.460 -0.238 0.000 1.349 89 W HN 0.358 nan 8.180 nan 0.000 0.536 90 F N 1.793 121.564 119.950 -0.299 0.000 2.563 90 F HA 0.451 4.978 4.527 -0.000 0.000 0.316 90 F C -0.113 175.229 175.800 -0.764 0.000 1.076 90 F CA -1.441 56.167 58.000 -0.654 0.000 0.921 90 F CB 2.084 40.394 39.000 -1.152 0.000 1.209 90 F HN 0.042 nan 8.300 nan 0.000 0.462 91 K N 2.217 122.349 120.400 -0.446 0.000 2.579 91 K HA 0.252 4.572 4.320 -0.000 0.000 0.250 91 K C -1.254 175.141 176.600 -0.343 0.000 0.952 91 K CA -0.462 55.474 56.287 -0.586 0.000 0.857 91 K CB 0.823 32.986 32.500 -0.563 0.000 1.123 91 K HN 0.708 nan 8.250 nan 0.000 0.433 92 D N 3.940 124.216 120.400 -0.205 0.000 2.735 92 D HA -0.204 4.436 4.640 -0.000 0.000 0.235 92 D C 0.767 177.154 176.300 0.146 0.000 1.175 92 D CA 1.784 55.829 54.000 0.076 0.000 0.683 92 D CB -1.089 39.709 40.800 -0.003 0.000 1.008 92 D HN 1.118 nan 8.370 nan 0.000 0.416 93 G N -0.588 108.404 108.800 0.320 0.000 2.328 93 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.256 93 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.256 93 G C 0.188 175.216 174.900 0.213 0.000 1.014 93 G CA 0.744 46.045 45.100 0.335 0.000 0.620 93 G HN 0.484 nan 8.290 nan 0.000 0.530 94 E N 1.821 122.092 120.200 0.118 0.000 2.283 94 E HA 0.458 4.808 4.350 -0.000 0.000 0.271 94 E C -2.458 174.223 176.600 0.135 0.000 1.031 94 E CA -1.952 54.528 56.400 0.133 0.000 0.868 94 E CB 1.814 31.536 29.700 0.036 0.000 1.094 94 E HN 0.305 nan 8.360 nan 0.000 0.401 95 P HA 0.141 nan 4.420 nan 0.000 0.284 95 P C -0.310 176.821 177.300 -0.282 0.000 1.253 95 P CA -0.411 62.422 63.100 -0.445 0.000 0.800 95 P CB 0.969 32.446 31.700 -0.372 0.000 0.961 96 V N 2.858 122.579 119.914 -0.322 0.000 2.439 96 V HA 0.211 4.330 4.120 -0.000 0.000 0.282 96 V C 0.988 176.988 176.094 -0.156 0.000 1.039 96 V CA -0.261 61.945 62.300 -0.157 0.000 0.913 96 V CB 0.956 32.735 31.823 -0.074 0.000 0.983 96 V HN 0.693 nan 8.190 nan 0.000 0.460 97 S N 3.355 118.984 115.700 -0.118 0.000 2.513 97 S HA 0.786 5.256 4.470 -0.000 0.000 0.276 97 S C 0.047 174.573 174.600 -0.123 0.000 1.254 97 S CA 0.133 58.273 58.200 -0.100 0.000 1.053 97 S CB 1.220 64.382 63.200 -0.063 0.000 0.958 97 S HN 1.117 nan 8.310 nan 0.000 0.491 98 T N 0.789 115.278 114.554 -0.107 0.000 2.807 98 T HA 0.632 4.982 4.350 -0.000 0.000 0.277 98 T C 0.150 174.813 174.700 -0.062 0.000 1.006 98 T CA -1.383 60.644 62.100 -0.122 0.000 1.006 98 T CB -0.123 68.671 68.868 -0.124 0.000 1.274 98 T HN 0.594 nan 8.240 nan 0.000 0.569 99 N N 1.467 120.142 118.700 -0.042 0.000 2.745 99 N HA -0.104 4.635 4.740 -0.000 0.000 0.271 99 N C -0.723 174.788 175.510 0.002 0.000 0.960 99 N CA 1.242 54.291 53.050 -0.003 0.000 0.833 99 N CB -0.873 37.620 38.487 0.011 0.000 0.919 99 N HN 0.755 nan 8.380 nan 0.000 0.566 100 E N -1.876 118.328 120.200 0.006 0.000 2.390 100 E HA 0.471 4.821 4.350 -0.000 0.000 0.277 100 E C 1.048 177.665 176.600 0.028 0.000 0.939 100 E CA -0.362 56.044 56.400 0.011 0.000 0.769 100 E CB 1.002 30.703 29.700 0.001 0.000 1.251 100 E HN 0.129 nan 8.360 nan 0.000 0.450 101 K N 0.876 121.292 120.400 0.027 0.000 1.998 101 K HA -0.246 4.073 4.320 -0.000 0.000 0.228 101 K C 1.785 178.416 176.600 0.051 0.000 1.053 101 K CA 2.681 58.990 56.287 0.037 0.000 0.988 101 K CB -1.689 30.826 32.500 0.024 0.000 0.735 101 K HN 0.486 nan 8.250 nan 0.000 0.448 102 K N 1.245 121.668 120.400 0.038 0.000 3.277 102 K HA 0.380 4.700 4.320 -0.000 0.000 0.291 102 K C 0.479 177.116 176.600 0.061 0.000 0.994 102 K CA 0.584 56.898 56.287 0.044 0.000 1.147 102 K CB -0.905 31.611 32.500 0.027 0.000 1.185 102 K HN 0.694 nan 8.250 nan 0.000 0.422 103 S N 0.767 116.513 115.700 0.077 0.000 2.672 103 S HA 0.305 4.774 4.470 -0.000 0.000 0.291 103 S C 0.253 174.918 174.600 0.109 0.000 1.145 103 S CA -0.613 57.626 58.200 0.065 0.000 1.013 103 S CB 0.457 63.651 63.200 -0.010 0.000 1.017 103 S HN 0.661 nan 8.310 nan 0.000 0.487 104 H N 3.879 122.913 119.070 -0.059 0.000 2.519 104 H HA 0.415 4.971 4.556 -0.000 0.000 0.289 104 H C -0.101 175.080 175.328 -0.245 0.000 1.040 104 H CA -0.492 55.477 56.048 -0.132 0.000 1.165 104 H CB -0.164 29.417 29.762 -0.302 0.000 1.462 104 H HN 0.437 nan 8.280 nan 0.000 0.555 105 R N 0.718 120.916 120.500 -0.503 0.000 2.532 105 R HA 0.632 4.972 4.340 -0.000 0.000 0.295 105 R C -0.942 175.161 176.300 -0.328 0.000 0.968 105 R CA -0.989 54.703 56.100 -0.680 0.000 0.916 105 R CB 2.879 32.678 30.300 -0.835 0.000 1.124 105 R HN -0.057 nan 8.270 nan 0.000 0.463 106 V N 1.797 121.518 119.914 -0.322 0.000 2.823 106 V HA 0.294 4.414 4.120 -0.000 0.000 0.312 106 V C -0.554 175.429 176.094 -0.185 0.000 1.072 106 V CA -0.859 61.394 62.300 -0.079 0.000 0.937 106 V CB 2.007 33.966 31.823 0.227 0.000 1.013 106 V HN 0.686 nan 8.190 nan 0.000 0.430 107 Q N 3.215 122.994 119.800 -0.036 0.000 2.357 107 Q HA 0.498 4.838 4.340 -0.000 0.000 0.266 107 Q C -1.081 175.049 176.000 0.217 0.000 1.021 107 Q CA -0.365 55.430 55.803 -0.013 0.000 0.784 107 Q CB 1.035 29.795 28.738 0.036 0.000 1.243 107 Q HN 0.700 nan 8.270 nan 0.000 0.465 108 F N 2.251 122.210 119.950 0.015 0.000 2.496 108 F HA 0.043 4.570 4.527 -0.000 0.000 0.344 108 F C 1.546 177.361 175.800 0.025 0.000 1.155 108 F CA -0.336 57.666 58.000 0.003 0.000 1.302 108 F CB 0.778 39.769 39.000 -0.016 0.000 1.159 108 F HN 0.530 nan 8.300 nan 0.000 0.595 109 K N 0.501 121.013 120.400 0.186 0.000 2.360 109 K HA -0.176 4.144 4.320 -0.000 0.000 0.201 109 K C 0.879 177.545 176.600 0.109 0.000 1.046 109 K CA 1.379 57.725 56.287 0.100 0.000 0.945 109 K CB -0.289 32.227 32.500 0.027 0.000 0.750 109 K HN 0.556 nan 8.250 nan 0.000 0.464 110 D N -0.996 119.499 120.400 0.158 0.000 2.328 110 D HA 0.036 4.676 4.640 -0.000 0.000 0.221 110 D C 1.103 177.499 176.300 0.161 0.000 1.072 110 D CA 0.639 54.720 54.000 0.136 0.000 0.850 110 D CB 0.343 41.224 40.800 0.137 0.000 0.922 110 D HN 0.216 nan 8.370 nan 0.000 0.516 111 G N -0.396 108.523 108.800 0.198 0.000 2.217 111 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.246 111 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.246 111 G C 0.564 175.703 174.900 0.399 0.000 0.990 111 G CA 0.084 45.326 45.100 0.236 0.000 0.627 111 G HN 0.834 nan 8.290 nan 0.000 0.522 112 A N 0.186 123.167 122.820 0.268 0.000 2.462 112 A HA 0.638 4.958 4.320 -0.000 0.000 0.243 112 A C 0.268 177.705 177.584 -0.245 0.000 1.076 112 A CA 0.496 52.598 52.037 0.109 0.000 0.773 112 A CB 0.690 19.694 19.000 0.007 0.000 1.010 112 A HN 1.577 nan 8.150 nan 0.000 0.493 113 L N 2.772 123.603 121.223 -0.654 0.000 2.276 113 L HA 0.703 5.042 4.340 -0.000 0.000 0.286 113 L C -0.943 175.429 176.870 -0.830 0.000 1.061 113 L CA -0.208 53.966 54.840 -1.110 0.000 0.807 113 L CB 0.690 41.527 42.059 -2.037 0.000 1.177 113 L HN 0.556 nan 8.230 nan 0.000 0.429 114 F N 5.848 125.189 119.950 -1.016 0.000 2.518 114 F HA 0.627 5.154 4.527 -0.000 0.000 0.323 114 F C -1.571 173.856 175.800 -0.621 0.000 1.129 114 F CA -1.061 56.476 58.000 -0.771 0.000 0.920 114 F CB 1.206 39.626 39.000 -0.968 0.000 1.160 114 F HN 0.308 nan 8.300 nan 0.000 0.440 115 F N 7.490 126.710 119.950 -1.217 0.000 2.388 115 F HA 0.277 4.803 4.527 -0.000 0.000 0.358 115 F C 0.239 175.230 175.800 -1.348 0.000 1.122 115 F CA -0.885 56.476 58.000 -1.065 0.000 1.056 115 F CB 0.547 39.155 39.000 -0.654 0.000 1.155 115 F HN 0.549 nan 8.300 nan 0.000 0.461 116 Y N 0.380 120.130 120.300 -0.917 0.000 2.337 116 Y HA 0.296 4.846 4.550 -0.000 0.000 0.293 116 Y C 1.295 177.116 175.900 -0.131 0.000 1.123 116 Y CA 0.344 58.182 58.100 -0.437 0.000 1.201 116 Y CB -0.670 37.789 38.460 -0.001 0.000 1.011 116 Y HN 0.356 nan 8.280 nan 0.000 0.545 117 R N 1.099 121.335 120.500 -0.440 0.000 2.487 117 R HA 0.431 4.771 4.340 -0.000 0.000 0.288 117 R C -0.388 175.802 176.300 -0.184 0.000 1.394 117 R CA -0.128 55.836 56.100 -0.226 0.000 1.155 117 R CB -0.532 29.653 30.300 -0.191 0.000 1.156 117 R HN 0.325 nan 8.270 nan 0.000 0.553 118 T N 2.547 117.013 114.554 -0.148 0.000 2.946 118 T HA 0.431 4.781 4.350 -0.000 0.000 0.311 118 T C 0.342 174.969 174.700 -0.122 0.000 1.063 118 T CA 0.527 62.535 62.100 -0.154 0.000 1.139 118 T CB -0.071 68.648 68.868 -0.249 0.000 0.994 118 T HN 0.599 nan 8.240 nan 0.000 0.547 119 M N 3.586 123.129 119.600 -0.095 0.000 2.602 119 M HA 0.411 4.890 4.480 -0.000 0.000 0.312 119 M C -0.584 175.661 176.300 -0.093 0.000 1.181 119 M CA -0.855 54.370 55.300 -0.124 0.000 0.910 119 M CB 2.239 34.702 32.600 -0.228 0.000 1.723 119 M HN 0.545 nan 8.290 nan 0.000 0.459 120 Q N 0.842 120.589 119.800 -0.089 0.000 3.311 120 Q HA 0.406 4.746 4.340 -0.000 0.000 0.254 120 Q C -1.073 174.890 176.000 -0.062 0.000 0.716 120 Q CA -0.103 55.659 55.803 -0.068 0.000 0.965 120 Q CB 0.655 29.351 28.738 -0.070 0.000 1.538 120 Q HN 0.953 nan 8.270 nan 0.000 0.372 121 G N -0.598 108.164 108.800 -0.064 0.000 3.356 121 G HA2 0.518 4.477 3.960 -0.000 0.000 0.178 121 G HA3 0.518 4.477 3.960 -0.000 0.000 0.178 121 G C 0.430 175.303 174.900 -0.046 0.000 1.130 121 G CA 0.287 45.354 45.100 -0.055 0.000 0.800 121 G HN 0.231 nan 8.290 nan 0.000 0.669 122 K N -0.514 119.859 120.400 -0.044 0.000 2.211 122 K HA 0.382 4.701 4.320 -0.000 0.000 0.201 122 K C 2.463 179.040 176.600 -0.038 0.000 1.052 122 K CA 1.768 58.034 56.287 -0.036 0.000 0.973 122 K CB -1.199 31.283 32.500 -0.031 0.000 0.766 122 K HN 0.762 nan 8.250 nan 0.000 0.466 123 K N 0.844 121.212 120.400 -0.053 0.000 1.968 123 K HA -0.018 4.302 4.320 -0.000 0.000 0.222 123 K C 1.171 177.741 176.600 -0.049 0.000 1.043 123 K CA 1.714 57.964 56.287 -0.061 0.000 0.991 123 K CB -0.428 32.012 32.500 -0.100 0.000 0.744 123 K HN 0.676 nan 8.250 nan 0.000 0.445 124 E N -1.983 118.180 120.200 -0.062 0.000 2.317 124 E HA 0.534 4.884 4.350 -0.000 0.000 0.270 124 E C -0.977 175.613 176.600 -0.017 0.000 0.885 124 E CA -0.031 56.358 56.400 -0.017 0.000 0.760 124 E CB 2.121 31.837 29.700 0.028 0.000 1.227 124 E HN 0.411 nan 8.360 nan 0.000 0.434 125 Q N 2.766 122.569 119.800 0.005 0.000 2.916 125 Q HA 0.183 4.523 4.340 -0.000 0.000 0.314 125 Q C 0.026 176.036 176.000 0.018 0.000 1.194 125 Q CA -0.243 55.556 55.803 -0.005 0.000 1.079 125 Q CB -0.077 28.652 28.738 -0.014 0.000 1.322 125 Q HN 0.650 nan 8.270 nan 0.000 0.500 126 D N 1.097 121.524 120.400 0.045 0.000 2.407 126 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 126 D C 1.119 177.452 176.300 0.055 0.000 1.024 126 D CA 1.979 56.021 54.000 0.071 0.000 0.924 126 D CB -0.180 40.574 40.800 -0.078 0.000 0.888 126 D HN 0.793 nan 8.370 nan 0.000 0.456 127 G N -0.819 107.978 108.800 -0.005 0.000 2.340 127 G HA2 0.442 4.402 3.960 -0.000 0.000 0.245 127 G HA3 0.442 4.402 3.960 -0.000 0.000 0.245 127 G C 0.458 175.363 174.900 0.009 0.000 1.294 127 G CA 0.406 45.510 45.100 0.006 0.000 0.896 127 G HN 0.432 nan 8.290 nan 0.000 0.522 128 G N 0.878 109.695 108.800 0.027 0.000 2.325 128 G HA2 0.407 4.367 3.960 -0.000 0.000 0.295 128 G HA3 0.407 4.367 3.960 -0.000 0.000 0.295 128 G C -1.603 173.258 174.900 -0.065 0.000 1.274 128 G CA -0.749 44.295 45.100 -0.093 0.000 0.857 128 G HN 0.642 nan 8.290 nan 0.000 0.499 129 E N -0.396 119.733 120.200 -0.119 0.000 2.156 129 E HA 0.693 5.043 4.350 -0.000 0.000 0.279 129 E C -1.537 175.034 176.600 -0.048 0.000 0.965 129 E CA -0.270 56.184 56.400 0.089 0.000 0.789 129 E CB 0.950 30.805 29.700 0.257 0.000 1.098 129 E HN 0.362 nan 8.360 nan 0.000 0.397 130 Y N 2.645 123.096 120.300 0.252 0.000 2.536 130 Y HA 0.688 5.238 4.550 -0.000 0.000 0.347 130 Y C -0.747 175.398 175.900 0.408 0.000 1.000 130 Y CA -0.716 57.514 58.100 0.217 0.000 1.051 130 Y CB 1.467 40.067 38.460 0.233 0.000 1.259 130 Y HN 0.599 nan 8.280 nan 0.000 0.468 131 W N 0.800 122.341 121.300 0.401 0.000 3.161 131 W HA 0.621 5.280 4.660 -0.000 0.000 0.314 131 W C -2.079 174.389 176.519 -0.085 0.000 1.245 131 W CA -1.804 55.610 57.345 0.115 0.000 1.191 131 W CB -0.230 29.119 29.460 -0.184 0.000 1.392 131 W HN 0.775 nan 8.180 nan 0.000 0.568 132 c N 0.576 119.014 118.600 -0.271 0.000 2.505 132 c HA 0.964 5.533 4.570 -0.000 0.000 0.358 132 c C -0.415 173.632 174.090 -0.072 0.000 1.226 132 c CA -1.045 54.907 56.329 -0.628 0.000 1.900 132 c CB 1.036 42.735 42.510 -1.351 0.000 2.306 132 c HN 0.794 nan 8.230 nan 0.000 0.512 133 V N 1.226 121.097 119.914 -0.071 0.000 2.610 133 V HA 0.670 4.790 4.120 -0.000 0.000 0.298 133 V C 0.158 176.248 176.094 -0.007 0.000 1.067 133 V CA -0.208 62.126 62.300 0.057 0.000 0.894 133 V CB 1.028 32.979 31.823 0.213 0.000 1.015 133 V HN 1.384 nan 8.190 nan 0.000 0.432 134 A N 4.421 127.226 122.820 -0.024 0.000 2.260 134 A HA 0.812 5.132 4.320 -0.000 0.000 0.308 134 A C -0.229 177.357 177.584 0.003 0.000 1.254 134 A CA -0.461 51.562 52.037 -0.024 0.000 0.874 134 A CB 0.840 19.817 19.000 -0.038 0.000 1.153 134 A HN 0.520 nan 8.150 nan 0.000 0.527 135 K N 2.753 123.160 120.400 0.011 0.000 2.502 135 K HA 0.259 4.579 4.320 -0.000 0.000 0.254 135 K C -0.799 175.808 176.600 0.012 0.000 0.947 135 K CA -0.421 55.877 56.287 0.018 0.000 0.834 135 K CB 1.193 33.712 32.500 0.032 0.000 1.112 135 K HN 0.998 nan 8.250 nan 0.000 0.427 136 N N 2.442 121.148 118.700 0.010 0.000 3.223 136 N HA 0.268 5.008 4.740 -0.000 0.000 0.350 136 N C 1.050 176.562 175.510 0.004 0.000 1.425 136 N CA -0.426 52.627 53.050 0.005 0.000 0.668 136 N CB 0.383 38.874 38.487 0.006 0.000 1.435 136 N HN 0.427 nan 8.380 nan 0.000 0.569 137 R N -0.499 120.000 120.500 -0.001 0.000 2.052 137 R HA 0.117 4.457 4.340 -0.000 0.000 0.224 137 R C 2.002 178.308 176.300 0.010 0.000 1.165 137 R CA 1.607 57.705 56.100 -0.003 0.000 0.939 137 R CB -1.232 29.055 30.300 -0.021 0.000 0.834 137 R HN 0.389 nan 8.270 nan 0.000 0.435 138 V N 0.275 120.202 119.914 0.021 0.000 3.186 138 V HA 0.105 4.225 4.120 -0.000 0.000 0.270 138 V C 0.939 177.048 176.094 0.025 0.000 1.149 138 V CA 1.900 64.219 62.300 0.032 0.000 1.160 138 V CB -0.818 31.037 31.823 0.053 0.000 0.758 138 V HN 0.691 nan 8.190 nan 0.000 0.516 139 G N -1.320 107.492 108.800 0.020 0.000 2.351 139 G HA2 0.501 4.461 3.960 -0.000 0.000 0.279 139 G HA3 0.501 4.461 3.960 -0.000 0.000 0.279 139 G C -1.068 173.842 174.900 0.016 0.000 1.297 139 G CA 0.096 45.206 45.100 0.017 0.000 0.886 139 G HN 1.176 nan 8.290 nan 0.000 0.493 140 Q N -1.331 118.477 119.800 0.014 0.000 2.615 140 Q HA 0.850 5.190 4.340 -0.000 0.000 0.298 140 Q C -0.926 175.081 176.000 0.011 0.000 1.023 140 Q CA -0.696 55.115 55.803 0.015 0.000 0.768 140 Q CB 2.253 31.003 28.738 0.020 0.000 1.500 140 Q HN 2.129 nan 8.270 nan 0.000 0.441 141 A N 0.698 123.524 122.820 0.010 0.000 2.520 141 A HA 0.671 4.991 4.320 -0.000 0.000 0.298 141 A C -1.435 176.159 177.584 0.016 0.000 1.051 141 A CA -0.597 51.445 52.037 0.008 0.000 0.690 141 A CB 2.143 21.141 19.000 -0.004 0.000 1.281 141 A HN 0.435 nan 8.150 nan 0.000 0.402 142 V N 1.949 121.881 119.914 0.030 0.000 2.628 142 V HA 0.649 4.769 4.120 -0.000 0.000 0.306 142 V C 0.631 176.785 176.094 0.099 0.000 1.045 142 V CA -0.218 62.118 62.300 0.061 0.000 0.905 142 V CB 2.007 33.844 31.823 0.022 0.000 0.997 142 V HN 1.172 nan 8.190 nan 0.000 0.436 143 S N 4.860 120.646 115.700 0.144 0.000 2.610 143 S HA 0.570 5.040 4.470 -0.000 0.000 0.273 143 S C 0.059 174.903 174.600 0.406 0.000 1.274 143 S CA -0.826 57.539 58.200 0.275 0.000 1.023 143 S CB 0.827 64.114 63.200 0.145 0.000 0.962 143 S HN 0.629 nan 8.310 nan 0.000 0.523 144 R N 0.896 121.729 120.500 0.554 0.000 2.811 144 R HA 0.130 4.470 4.340 -0.000 0.000 0.265 144 R C -0.299 176.244 176.300 0.405 0.000 1.026 144 R CA -0.091 56.151 56.100 0.236 0.000 1.142 144 R CB 0.015 30.288 30.300 -0.045 0.000 1.027 144 R HN 0.672 nan 8.270 nan 0.000 0.465 145 H N -0.464 118.669 119.070 0.105 0.000 2.615 145 H HA 0.392 4.948 4.556 -0.000 0.000 0.363 145 H C -0.203 175.277 175.328 0.253 0.000 1.148 145 H CA -0.074 56.117 56.048 0.238 0.000 1.401 145 H CB 1.231 31.068 29.762 0.126 0.000 1.461 145 H HN 0.682 nan 8.280 nan 0.000 0.588 146 A N 1.182 124.259 122.820 0.429 0.000 2.454 146 A HA 0.625 4.944 4.320 -0.000 0.000 0.302 146 A C -0.700 177.081 177.584 0.328 0.000 1.079 146 A CA -0.584 51.651 52.037 0.330 0.000 0.731 146 A CB 1.132 20.329 19.000 0.328 0.000 1.299 146 A HN 0.718 nan 8.150 nan 0.000 0.413 147 S N 0.832 116.673 115.700 0.236 0.000 2.478 147 S HA 0.632 5.102 4.470 -0.000 0.000 0.312 147 S C -0.918 173.778 174.600 0.161 0.000 1.094 147 S CA -0.547 57.776 58.200 0.206 0.000 1.081 147 S CB 1.155 64.440 63.200 0.142 0.000 1.007 147 S HN 1.267 nan 8.310 nan 0.000 0.475 148 L N 2.944 124.282 121.223 0.192 0.000 2.280 148 L HA 0.518 4.858 4.340 -0.000 0.000 0.287 148 L C -0.323 176.566 176.870 0.032 0.000 1.023 148 L CA -0.067 54.818 54.840 0.075 0.000 0.819 148 L CB 1.345 43.424 42.059 0.033 0.000 1.212 148 L HN 0.922 nan 8.230 nan 0.000 0.420 149 Q N 5.439 125.231 119.800 -0.013 0.000 2.333 149 Q HA 0.390 4.730 4.340 -0.000 0.000 0.265 149 Q C -1.359 174.603 176.000 -0.063 0.000 0.989 149 Q CA -0.811 54.977 55.803 -0.025 0.000 0.842 149 Q CB 1.505 30.236 28.738 -0.011 0.000 1.262 149 Q HN 0.574 nan 8.270 nan 0.000 0.451 150 I N 3.339 123.863 120.570 -0.076 0.000 2.304 150 I HA 0.307 4.476 4.170 -0.000 0.000 0.291 150 I C 0.508 176.583 176.117 -0.070 0.000 1.018 150 I CA -0.363 60.879 61.300 -0.096 0.000 1.260 150 I CB 0.432 38.361 38.000 -0.117 0.000 1.390 150 I HN 0.602 nan 8.210 nan 0.000 0.475 151 A N 7.120 129.902 122.820 -0.064 0.000 2.407 151 A HA 0.613 4.933 4.320 -0.000 0.000 0.248 151 A C 0.048 177.597 177.584 -0.057 0.000 1.082 151 A CA -0.201 51.803 52.037 -0.054 0.000 0.785 151 A CB 0.714 19.686 19.000 -0.047 0.000 1.020 151 A HN 0.795 nan 8.150 nan 0.000 0.489 152 V N -0.293 119.587 119.914 -0.056 0.000 3.178 152 V HA 0.817 4.937 4.120 -0.000 0.000 0.302 152 V C -1.337 174.718 176.094 -0.065 0.000 1.262 152 V CA -0.824 61.441 62.300 -0.059 0.000 1.030 152 V CB 1.763 33.551 31.823 -0.058 0.000 1.074 152 V HN 1.388 nan 8.190 nan 0.000 0.438 153 L N 2.757 123.938 121.223 -0.069 0.000 2.564 153 L HA 0.772 5.112 4.340 -0.000 0.000 0.259 153 L C 0.310 177.127 176.870 -0.088 0.000 1.101 153 L CA 0.411 55.199 54.840 -0.087 0.000 0.900 153 L CB 1.060 43.066 42.059 -0.088 0.000 1.110 153 L HN 1.407 nan 8.230 nan 0.000 0.468 154 R N 1.424 121.871 120.500 -0.090 0.000 2.678 154 R HA 0.373 4.713 4.340 -0.000 0.000 0.264 154 R C 0.765 177.012 176.300 -0.089 0.000 0.995 154 R CA 0.993 57.046 56.100 -0.078 0.000 1.098 154 R CB -1.080 29.176 30.300 -0.073 0.000 0.949 154 R HN 0.930 nan 8.270 nan 0.000 0.422 155 D N -0.227 120.141 120.400 -0.054 0.000 2.349 155 D HA 0.355 4.995 4.640 -0.000 0.000 0.224 155 D C 0.617 176.921 176.300 0.007 0.000 1.029 155 D CA 0.900 54.880 54.000 -0.033 0.000 0.879 155 D CB -0.187 40.606 40.800 -0.011 0.000 0.906 155 D HN 1.182 nan 8.370 nan 0.000 0.528 156 D N -0.483 119.919 120.400 0.003 0.000 2.696 156 D HA 0.548 5.187 4.640 -0.000 0.000 0.251 156 D C -0.215 176.139 176.300 0.091 0.000 1.188 156 D CA -0.769 53.288 54.000 0.094 0.000 0.876 156 D CB 0.803 41.647 40.800 0.072 0.000 1.334 156 D HN 0.105 nan 8.370 nan 0.000 0.540 157 F N 0.113 120.039 119.950 -0.041 0.000 2.646 157 F HA 0.251 4.778 4.527 -0.000 0.000 0.313 157 F C 2.349 178.133 175.800 -0.027 0.000 1.256 157 F CA 0.403 58.377 58.000 -0.042 0.000 1.354 157 F CB 0.673 39.642 39.000 -0.053 0.000 1.159 157 F HN 0.561 nan 8.300 nan 0.000 0.589 158 R N -0.688 119.929 120.500 0.194 0.000 2.087 158 R HA 0.318 4.658 4.340 -0.000 0.000 0.213 158 R C -0.959 175.407 176.300 0.111 0.000 1.137 158 R CA 0.680 56.842 56.100 0.104 0.000 1.022 158 R CB 0.302 30.643 30.300 0.068 0.000 0.920 158 R HN 0.372 nan 8.270 nan 0.000 0.451 159 V N 0.745 120.744 119.914 0.142 0.000 2.841 159 V HA 0.353 4.473 4.120 -0.000 0.000 0.310 159 V C -1.365 174.766 176.094 0.061 0.000 1.090 159 V CA -0.875 61.480 62.300 0.092 0.000 0.930 159 V CB 1.898 33.771 31.823 0.084 0.000 1.014 159 V HN 0.203 nan 8.190 nan 0.000 0.425 160 E N 4.596 124.786 120.200 -0.017 0.000 2.222 160 E HA 0.555 4.904 4.350 -0.000 0.000 0.267 160 E C -2.669 173.914 176.600 -0.028 0.000 0.884 160 E CA -2.083 54.237 56.400 -0.133 0.000 0.764 160 E CB 2.600 32.165 29.700 -0.224 0.000 1.169 160 E HN 0.517 nan 8.360 nan 0.000 0.413 161 P HA 0.110 nan 4.420 nan 0.000 0.268 161 P C -1.148 176.200 177.300 0.080 0.000 1.205 161 P CA 0.023 63.200 63.100 0.128 0.000 0.771 161 P CB 0.780 32.671 31.700 0.319 0.000 0.858 162 K N 2.196 122.642 120.400 0.075 0.000 2.281 162 K HA 0.301 4.621 4.320 -0.000 0.000 0.242 162 K C -0.035 176.607 176.600 0.071 0.000 0.971 162 K CA -0.754 55.568 56.287 0.059 0.000 0.834 162 K CB 0.438 32.960 32.500 0.037 0.000 1.181 162 K HN 0.482 nan 8.250 nan 0.000 0.435 163 D N 1.803 122.243 120.400 0.066 0.000 2.571 163 D HA 0.144 4.784 4.640 -0.000 0.000 0.231 163 D C -0.288 176.041 176.300 0.048 0.000 1.133 163 D CA 1.059 55.098 54.000 0.065 0.000 0.862 163 D CB 0.668 41.497 40.800 0.048 0.000 1.179 163 D HN 0.505 nan 8.370 nan 0.000 0.474 164 T N 0.530 115.114 114.554 0.049 0.000 2.894 164 T HA 0.781 5.131 4.350 -0.000 0.000 0.309 164 T C -0.075 174.640 174.700 0.025 0.000 1.208 164 T CA -0.813 61.304 62.100 0.028 0.000 1.016 164 T CB 1.854 70.729 68.868 0.012 0.000 1.192 164 T HN 0.537 nan 8.240 nan 0.000 0.491 165 R N 1.001 121.509 120.500 0.013 0.000 2.515 165 R HA 0.849 5.188 4.340 -0.000 0.000 0.291 165 R C -1.534 174.766 176.300 -0.000 0.000 1.046 165 R CA -0.675 55.431 56.100 0.009 0.000 0.914 165 R CB 0.817 31.123 30.300 0.011 0.000 1.191 165 R HN 0.626 nan 8.270 nan 0.000 0.435 166 V N 1.137 121.048 119.914 -0.006 0.000 3.040 166 V HA 0.848 4.968 4.120 -0.000 0.000 0.312 166 V C 0.821 176.909 176.094 -0.010 0.000 1.115 166 V CA -0.909 61.384 62.300 -0.011 0.000 0.998 166 V CB 1.999 33.809 31.823 -0.021 0.000 1.042 166 V HN 1.469 nan 8.190 nan 0.000 0.433 167 A N 2.608 125.422 122.820 -0.010 0.000 2.615 167 A HA 0.036 4.356 4.320 -0.000 0.000 0.240 167 A C 0.363 177.941 177.584 -0.010 0.000 1.003 167 A CA 0.291 52.322 52.037 -0.009 0.000 0.778 167 A CB -0.546 18.448 19.000 -0.010 0.000 0.907 167 A HN 0.805 nan 8.150 nan 0.000 0.507 168 K N 1.925 122.321 120.400 -0.007 0.000 2.559 168 K HA 0.287 4.607 4.320 -0.000 0.000 0.279 168 K C 1.429 178.023 176.600 -0.009 0.000 0.967 168 K CA 1.190 57.474 56.287 -0.006 0.000 1.000 168 K CB -0.194 32.303 32.500 -0.004 0.000 0.890 168 K HN 1.698 nan 8.250 nan 0.000 0.501 169 G N 0.817 109.612 108.800 -0.009 0.000 2.352 169 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.295 169 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.295 169 G C 0.272 175.162 174.900 -0.016 0.000 0.991 169 G CA 0.823 45.916 45.100 -0.012 0.000 0.796 169 G HN 0.529 nan 8.290 nan 0.000 0.511 170 E N -1.079 119.109 120.200 -0.019 0.000 3.078 170 E HA 0.540 4.890 4.350 -0.000 0.000 0.233 170 E C 0.427 177.008 176.600 -0.032 0.000 0.746 170 E CA -0.090 56.297 56.400 -0.022 0.000 1.490 170 E CB 0.644 30.333 29.700 -0.019 0.000 1.807 170 E HN 0.061 nan 8.360 nan 0.000 0.463 171 T N -0.193 114.340 114.554 -0.035 0.000 2.795 171 T HA 0.658 5.008 4.350 -0.000 0.000 0.282 171 T C -1.150 173.517 174.700 -0.056 0.000 0.980 171 T CA -0.379 61.693 62.100 -0.047 0.000 1.012 171 T CB 0.448 69.291 68.868 -0.041 0.000 0.936 171 T HN 0.399 nan 8.240 nan 0.000 0.457 172 A N 4.446 127.217 122.820 -0.081 0.000 2.393 172 A HA 0.783 5.103 4.320 -0.000 0.000 0.306 172 A C -1.422 176.080 177.584 -0.136 0.000 1.050 172 A CA -0.714 51.264 52.037 -0.099 0.000 0.724 172 A CB 1.446 20.380 19.000 -0.111 0.000 1.248 172 A HN 0.749 nan 8.150 nan 0.000 0.424 173 L N 2.564 123.716 121.223 -0.118 0.000 2.345 173 L HA 0.697 5.037 4.340 -0.000 0.000 0.274 173 L C -0.340 176.451 176.870 -0.132 0.000 0.999 173 L CA -0.133 54.630 54.840 -0.129 0.000 0.849 173 L CB 1.132 43.148 42.059 -0.071 0.000 1.220 173 L HN 0.959 nan 8.230 nan 0.000 0.422 174 L N 2.819 123.899 121.223 -0.238 0.000 2.281 174 L HA 0.886 5.226 4.340 -0.000 0.000 0.285 174 L C 0.584 177.454 176.870 0.000 0.000 1.074 174 L CA 0.081 54.801 54.840 -0.200 0.000 0.817 174 L CB -0.044 41.676 42.059 -0.565 0.000 1.168 174 L HN 0.805 nan 8.230 nan 0.000 0.434 175 E N 1.619 121.895 120.200 0.125 0.000 2.167 175 E HA 0.525 4.875 4.350 -0.000 0.000 0.284 175 E C -0.254 176.508 176.600 0.270 0.000 1.016 175 E CA 0.059 56.568 56.400 0.181 0.000 0.817 175 E CB 1.411 31.170 29.700 0.098 0.000 1.080 175 E HN 1.711 nan 8.360 nan 0.000 0.397 176 c N 2.799 121.581 118.600 0.304 0.000 2.432 176 c HA 0.845 5.414 4.570 -0.000 0.000 0.334 176 c C 0.571 174.774 174.090 0.189 0.000 1.155 176 c CA 0.160 56.616 56.329 0.212 0.000 1.335 176 c CB 0.141 42.730 42.510 0.132 0.000 1.964 176 c HN 0.953 nan 8.230 nan 0.000 0.444 177 G N 7.585 116.509 108.800 0.207 0.000 2.873 177 G HA2 0.525 4.485 3.960 -0.000 0.000 0.340 177 G HA3 0.525 4.485 3.960 -0.000 0.000 0.340 177 G C -2.504 172.506 174.900 0.185 0.000 1.171 177 G CA -0.867 44.331 45.100 0.163 0.000 1.113 177 G HN 0.691 nan 8.290 nan 0.000 0.471 178 P HA 0.105 nan 4.420 nan 0.000 0.266 178 P C -2.525 174.599 177.300 -0.293 0.000 1.193 178 P CA -0.848 62.101 63.100 -0.252 0.000 0.770 178 P CB 1.148 32.730 31.700 -0.197 0.000 0.836 179 P HA 0.135 nan 4.420 nan 0.000 0.274 179 P C 0.067 177.241 177.300 -0.210 0.000 1.231 179 P CA -0.040 62.880 63.100 -0.300 0.000 0.790 179 P CB 0.244 31.727 31.700 -0.363 0.000 0.951 180 K N 0.793 121.116 120.400 -0.128 0.000 2.336 180 K HA 0.530 4.850 4.320 -0.000 0.000 0.262 180 K C 0.685 177.223 176.600 -0.103 0.000 0.992 180 K CA 0.476 56.705 56.287 -0.096 0.000 0.927 180 K CB -0.459 32.002 32.500 -0.064 0.000 0.956 180 K HN 0.932 nan 8.250 nan 0.000 0.495 181 G N -0.863 107.885 108.800 -0.085 0.000 2.489 181 G HA2 0.507 4.466 3.960 -0.000 0.000 0.291 181 G HA3 0.507 4.466 3.960 -0.000 0.000 0.291 181 G C -2.049 172.813 174.900 -0.062 0.000 1.487 181 G CA -0.239 44.813 45.100 -0.080 0.000 0.795 181 G HN 1.111 nan 8.290 nan 0.000 0.513 182 I N 0.888 121.425 120.570 -0.056 0.000 2.649 182 I HA 0.554 4.724 4.170 -0.000 0.000 0.289 182 I C -2.523 173.569 176.117 -0.042 0.000 1.222 182 I CA -2.230 59.044 61.300 -0.044 0.000 1.046 182 I CB 2.605 40.582 38.000 -0.038 0.000 1.272 182 I HN 0.294 nan 8.210 nan 0.000 0.425 183 P HA -0.003 nan 4.420 nan 0.000 0.269 183 P C -0.740 176.536 177.300 -0.039 0.000 1.205 183 P CA -0.061 63.020 63.100 -0.032 0.000 0.780 183 P CB 0.394 32.078 31.700 -0.027 0.000 0.858 184 E N 2.860 123.040 120.200 -0.034 0.000 2.493 184 E HA -0.011 4.339 4.350 -0.000 0.000 0.255 184 E C -1.729 174.842 176.600 -0.047 0.000 0.999 184 E CA -0.830 55.547 56.400 -0.040 0.000 0.934 184 E CB -0.296 29.387 29.700 -0.029 0.000 0.940 184 E HN 0.328 nan 8.360 nan 0.000 0.473 185 P HA 0.076 nan 4.420 nan 0.000 0.275 185 P C -0.499 176.762 177.300 -0.064 0.000 1.266 185 P CA -0.274 62.780 63.100 -0.077 0.000 0.793 185 P CB 0.600 32.229 31.700 -0.118 0.000 1.074 186 T N -1.713 112.804 114.554 -0.062 0.000 2.876 186 T HA 0.584 4.934 4.350 -0.000 0.000 0.289 186 T C -0.484 174.183 174.700 -0.054 0.000 1.014 186 T CA -0.834 61.240 62.100 -0.043 0.000 0.986 186 T CB 1.172 70.025 68.868 -0.025 0.000 1.021 186 T HN 0.235 nan 8.240 nan 0.000 0.458 187 L N 3.305 124.504 121.223 -0.040 0.000 2.334 187 L HA 0.852 5.191 4.340 -0.000 0.000 0.275 187 L C -0.654 176.198 176.870 -0.029 0.000 1.036 187 L CA -0.975 53.829 54.840 -0.061 0.000 0.807 187 L CB 1.178 43.203 42.059 -0.057 0.000 1.231 187 L HN 0.896 nan 8.230 nan 0.000 0.438 188 I N -0.695 119.828 120.570 -0.079 0.000 2.827 188 I HA 0.527 4.697 4.170 -0.000 0.000 0.298 188 I C -1.856 174.219 176.117 -0.070 0.000 1.235 188 I CA -0.657 60.646 61.300 0.005 0.000 1.021 188 I CB 1.924 39.938 38.000 0.024 0.000 1.259 188 I HN 0.575 nan 8.210 nan 0.000 0.427 189 W N 4.867 126.207 121.300 0.068 0.000 2.578 189 W HA 0.770 5.429 4.660 -0.000 0.000 0.346 189 W C -0.597 175.991 176.519 0.115 0.000 1.075 189 W CA -0.481 56.922 57.345 0.097 0.000 1.233 189 W CB 1.756 31.285 29.460 0.114 0.000 1.358 189 W HN 0.260 nan 8.180 nan 0.000 0.574 190 I N 2.762 123.579 120.570 0.411 0.000 2.545 190 I HA 0.489 4.659 4.170 -0.000 0.000 0.292 190 I C -0.210 176.128 176.117 0.369 0.000 1.040 190 I CA -1.192 60.287 61.300 0.300 0.000 1.068 190 I CB 1.415 39.510 38.000 0.158 0.000 1.251 190 I HN 0.366 nan 8.210 nan 0.000 0.424 191 K N 3.548 124.077 120.400 0.215 0.000 2.394 191 K HA 0.344 4.663 4.320 -0.000 0.000 0.260 191 K C -0.146 176.437 176.600 -0.028 0.000 0.967 191 K CA -0.628 55.644 56.287 -0.025 0.000 0.855 191 K CB 0.484 32.937 32.500 -0.078 0.000 1.101 191 K HN 0.735 nan 8.250 nan 0.000 0.433 192 D N 2.322 122.661 120.400 -0.103 0.000 2.810 192 D HA -0.243 4.397 4.640 -0.000 0.000 0.224 192 D C 1.159 177.445 176.300 -0.024 0.000 1.222 192 D CA 2.384 56.301 54.000 -0.139 0.000 0.698 192 D CB -1.194 39.505 40.800 -0.168 0.000 0.961 192 D HN 1.659 nan 8.370 nan 0.000 0.403 193 G N -2.063 106.793 108.800 0.093 0.000 2.383 193 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.229 193 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.229 193 G C 0.626 175.582 174.900 0.094 0.000 1.089 193 G CA 0.483 45.645 45.100 0.103 0.000 0.640 193 G HN 1.229 nan 8.290 nan 0.000 0.510 194 V N 2.186 122.144 119.914 0.074 0.000 2.539 194 V HA 0.757 4.877 4.120 -0.000 0.000 0.292 194 V C -1.650 174.504 176.094 0.100 0.000 1.045 194 V CA -1.668 60.675 62.300 0.071 0.000 0.945 194 V CB 1.075 32.927 31.823 0.049 0.000 0.993 194 V HN 0.212 nan 8.190 nan 0.000 0.464 195 P HA 0.095 nan 4.420 nan 0.000 0.271 195 P C 0.824 178.200 177.300 0.127 0.000 1.216 195 P CA -0.145 63.022 63.100 0.113 0.000 0.771 195 P CB 1.810 33.559 31.700 0.082 0.000 0.864 196 L N 3.254 124.584 121.223 0.180 0.000 1.951 196 L HA -0.212 4.128 4.340 -0.000 0.000 0.222 196 L C 1.698 178.639 176.870 0.119 0.000 1.078 196 L CA 2.323 57.270 54.840 0.179 0.000 0.778 196 L CB -1.497 40.708 42.059 0.243 0.000 0.893 196 L HN 0.413 nan 8.230 nan 0.000 0.436 197 D N -0.221 120.244 120.400 0.108 0.000 2.280 197 D HA -0.136 4.504 4.640 -0.000 0.000 0.206 197 D C 0.560 176.897 176.300 0.062 0.000 0.988 197 D CA 0.850 54.895 54.000 0.076 0.000 0.886 197 D CB -0.063 40.778 40.800 0.068 0.000 0.914 197 D HN 0.483 nan 8.370 nan 0.000 0.473 210 V N 1.013 120.899 119.914 -0.048 0.000 2.612 210 V HA 0.873 4.993 4.120 -0.000 0.000 0.301 210 V C -0.462 175.594 176.094 -0.064 0.000 1.059 210 V CA -0.097 62.157 62.300 -0.077 0.000 0.886 210 V CB 1.435 33.200 31.823 -0.097 0.000 1.007 210 V HN 0.516 nan 8.190 nan 0.000 0.426 211 R N 3.594 124.050 120.500 -0.073 0.000 2.710 211 R HA 0.870 5.210 4.340 -0.000 0.000 0.270 211 R C -1.002 175.270 176.300 -0.046 0.000 1.021 211 R CA -0.617 55.458 56.100 -0.042 0.000 0.889 211 R CB 0.949 31.238 30.300 -0.018 0.000 1.243 211 R HN 0.702 nan 8.270 nan 0.000 0.464 212 I N 0.975 121.547 120.570 0.003 0.000 2.720 212 I HA 0.656 4.826 4.170 -0.000 0.000 0.287 212 I C 0.318 176.460 176.117 0.041 0.000 1.090 212 I CA -0.583 60.746 61.300 0.048 0.000 1.384 212 I CB 1.410 39.491 38.000 0.135 0.000 1.420 212 I HN 0.495 nan 8.210 nan 0.000 0.575 213 V N 3.685 123.630 119.914 0.053 0.000 3.204 213 V HA 0.287 4.406 4.120 -0.000 0.000 0.298 213 V C -1.272 174.854 176.094 0.054 0.000 1.328 213 V CA -0.398 61.926 62.300 0.039 0.000 1.035 213 V CB 2.103 33.934 31.823 0.014 0.000 1.095 213 V HN 0.930 nan 8.190 nan 0.000 0.442 214 D N 2.758 123.183 120.400 0.042 0.000 3.012 214 D HA -0.140 4.500 4.640 -0.000 0.000 0.222 214 D C 0.837 177.170 176.300 0.055 0.000 1.167 214 D CA 1.944 55.970 54.000 0.044 0.000 0.854 214 D CB -1.645 39.183 40.800 0.047 0.000 1.107 214 D HN 2.041 nan 8.370 nan 0.000 0.421 215 G N -0.852 107.983 108.800 0.058 0.000 2.372 215 G HA2 0.149 4.109 3.960 -0.000 0.000 0.297 215 G HA3 0.149 4.109 3.960 -0.000 0.000 0.297 215 G C 1.094 176.043 174.900 0.082 0.000 1.005 215 G CA 1.228 46.363 45.100 0.058 0.000 1.173 215 G HN 1.492 nan 8.290 nan 0.000 0.511 216 G N -0.160 108.723 108.800 0.138 0.000 4.386 216 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.185 216 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.185 216 G C 0.226 175.351 174.900 0.375 0.000 1.725 216 G CA 0.121 45.341 45.100 0.201 0.000 0.941 216 G HN 0.716 nan 8.290 nan 0.000 0.315 217 N N 1.482 120.338 118.700 0.259 0.000 2.412 217 N HA 0.253 4.992 4.740 -0.000 0.000 0.258 217 N C -0.630 174.948 175.510 0.113 0.000 1.236 217 N CA 0.254 53.438 53.050 0.223 0.000 0.882 217 N CB 1.901 40.448 38.487 0.100 0.000 1.066 217 N HN 0.353 nan 8.380 nan 0.000 0.465 218 L N 3.550 124.696 121.223 -0.127 0.000 2.264 218 L HA 0.348 4.687 4.340 -0.000 0.000 0.289 218 L C -0.758 175.888 176.870 -0.372 0.000 1.044 218 L CA -0.615 53.919 54.840 -0.510 0.000 0.807 218 L CB 0.810 41.987 42.059 -1.470 0.000 1.192 218 L HN 0.382 nan 8.230 nan 0.000 0.425 219 L N 6.963 128.035 121.223 -0.252 0.000 2.295 219 L HA 0.601 4.941 4.340 -0.000 0.000 0.285 219 L C -0.892 175.857 176.870 -0.201 0.000 1.035 219 L CA 0.119 54.847 54.840 -0.186 0.000 0.806 219 L CB 0.987 42.982 42.059 -0.106 0.000 1.214 219 L HN 0.562 nan 8.230 nan 0.000 0.426 220 I N 4.981 125.439 120.570 -0.187 0.000 2.563 220 I HA 0.251 4.421 4.170 -0.000 0.000 0.276 220 I C -0.334 175.722 176.117 -0.103 0.000 1.074 220 I CA -0.392 60.811 61.300 -0.161 0.000 1.124 220 I CB 1.226 39.100 38.000 -0.209 0.000 1.225 220 I HN 0.687 nan 8.210 nan 0.000 0.482 221 S N 4.661 120.315 115.700 -0.077 0.000 2.537 221 S HA 0.381 4.851 4.470 -0.000 0.000 0.275 221 S C 0.372 174.946 174.600 -0.042 0.000 1.272 221 S CA -0.631 57.538 58.200 -0.053 0.000 1.050 221 S CB 0.956 64.131 63.200 -0.043 0.000 0.961 221 S HN 0.672 nan 8.310 nan 0.000 0.496 222 N N 0.010 118.690 118.700 -0.034 0.000 2.648 222 N HA -0.117 4.623 4.740 -0.000 0.000 0.265 222 N C -0.932 174.563 175.510 -0.025 0.000 1.100 222 N CA 0.367 53.402 53.050 -0.025 0.000 0.715 222 N CB -1.283 37.192 38.487 -0.020 0.000 0.881 222 N HN 0.608 nan 8.380 nan 0.000 0.548 223 V N 1.429 121.327 119.914 -0.026 0.000 2.381 223 V HA 0.023 4.142 4.120 -0.000 0.000 0.257 223 V C 1.256 177.345 176.094 -0.008 0.000 1.057 223 V CA -0.051 62.236 62.300 -0.021 0.000 1.013 223 V CB 0.586 32.395 31.823 -0.024 0.000 1.069 223 V HN 0.207 nan 8.190 nan 0.000 0.484 224 E N 8.111 128.309 120.200 -0.002 0.000 2.585 224 E HA 0.088 4.438 4.350 -0.000 0.000 0.256 224 E C -1.145 175.459 176.600 0.007 0.000 1.383 224 E CA -1.486 54.915 56.400 0.002 0.000 1.029 224 E CB -0.094 29.608 29.700 0.003 0.000 1.044 224 E HN 0.372 nan 8.360 nan 0.000 0.595 225 P HA -0.054 nan 4.420 nan 0.000 0.218 225 P C 1.377 178.683 177.300 0.009 0.000 1.152 225 P CA 1.330 64.433 63.100 0.006 0.000 0.826 225 P CB 0.035 31.737 31.700 0.003 0.000 0.790 226 I N -3.772 116.804 120.570 0.011 0.000 3.812 226 I HA 0.275 4.445 4.170 -0.000 0.000 0.320 226 I C 0.587 176.720 176.117 0.027 0.000 1.276 226 I CA 0.465 61.773 61.300 0.012 0.000 1.164 226 I CB -0.660 37.344 38.000 0.008 0.000 1.009 226 I HN -0.298 nan 8.210 nan 0.000 0.431 227 D N 2.278 122.704 120.400 0.042 0.000 2.460 227 D HA 0.084 4.724 4.640 -0.000 0.000 0.229 227 D C 0.398 176.779 176.300 0.136 0.000 1.170 227 D CA -0.065 53.986 54.000 0.086 0.000 0.827 227 D CB 0.310 41.146 40.800 0.061 0.000 0.973 227 D HN 0.622 nan 8.370 nan 0.000 0.496 228 E N -0.735 119.514 120.200 0.082 0.000 2.222 228 E HA 0.597 4.947 4.350 -0.000 0.000 0.272 228 E C 0.231 176.834 176.600 0.005 0.000 0.982 228 E CA -0.601 55.847 56.400 0.079 0.000 0.842 228 E CB 1.223 30.943 29.700 0.033 0.000 1.144 228 E HN 0.127 nan 8.360 nan 0.000 0.397 229 G N 2.054 110.834 108.800 -0.033 0.000 2.339 229 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.275 229 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.275 229 G C -1.463 173.273 174.900 -0.274 0.000 1.323 229 G CA -0.893 44.094 45.100 -0.189 0.000 0.927 229 G HN 0.546 nan 8.290 nan 0.000 0.486 230 N N 0.246 118.717 118.700 -0.381 0.000 2.426 230 N HA 0.609 5.349 4.740 -0.000 0.000 0.275 230 N C -1.459 173.910 175.510 -0.235 0.000 1.019 230 N CA 0.099 52.978 53.050 -0.286 0.000 0.941 230 N CB 1.379 39.577 38.487 -0.483 0.000 1.123 230 N HN 0.391 nan 8.380 nan 0.000 0.486 231 Y N 0.683 121.193 120.300 0.350 0.000 2.485 231 Y HA 0.427 4.977 4.550 -0.000 0.000 0.345 231 Y C 0.327 176.548 175.900 0.535 0.000 0.998 231 Y CA -0.816 57.570 58.100 0.476 0.000 1.059 231 Y CB 2.026 40.676 38.460 0.316 0.000 1.234 231 Y HN 0.412 nan 8.280 nan 0.000 0.461 232 K N 0.638 121.364 120.400 0.544 0.000 2.587 232 K HA 0.764 5.084 4.320 -0.000 0.000 0.276 232 K C -1.605 174.804 176.600 -0.317 0.000 0.956 232 K CA -0.833 55.435 56.287 -0.030 0.000 0.857 232 K CB 1.073 33.250 32.500 -0.540 0.000 1.431 232 K HN 0.758 nan 8.250 nan 0.000 0.420 233 c N 0.535 118.684 118.600 -0.753 0.000 2.486 233 c HA 0.879 5.449 4.570 -0.000 0.000 0.348 233 c C -0.184 173.702 174.090 -0.340 0.000 1.203 233 c CA -0.929 54.869 56.329 -0.885 0.000 1.911 233 c CB -0.167 41.472 42.510 -1.450 0.000 2.340 233 c HN 0.789 nan 8.230 nan 0.000 0.511 234 I N 1.615 122.051 120.570 -0.223 0.000 2.512 234 I HA 0.565 4.734 4.170 -0.000 0.000 0.287 234 I C 0.248 176.318 176.117 -0.077 0.000 1.069 234 I CA -0.420 60.844 61.300 -0.059 0.000 1.056 234 I CB 1.609 39.566 38.000 -0.072 0.000 1.229 234 I HN 0.991 nan 8.210 nan 0.000 0.429 235 A N 5.875 128.634 122.820 -0.102 0.000 2.306 235 A HA 0.759 5.079 4.320 -0.000 0.000 0.314 235 A C -0.601 176.903 177.584 -0.134 0.000 1.164 235 A CA -0.298 51.629 52.037 -0.184 0.000 0.822 235 A CB 1.460 20.235 19.000 -0.375 0.000 1.130 235 A HN 0.767 nan 8.150 nan 0.000 0.496 236 Q N 1.281 121.018 119.800 -0.105 0.000 2.320 236 Q HA 0.485 4.825 4.340 -0.000 0.000 0.272 236 Q C -1.532 174.429 176.000 -0.065 0.000 1.023 236 Q CA -0.671 55.086 55.803 -0.077 0.000 0.855 236 Q CB 1.742 30.449 28.738 -0.053 0.000 1.367 236 Q HN 1.009 nan 8.270 nan 0.000 0.406 237 N N 2.176 120.840 118.700 -0.059 0.000 3.344 237 N HA 0.264 5.004 4.740 -0.000 0.000 0.296 237 N C 0.238 175.724 175.510 -0.040 0.000 1.571 237 N CA -0.693 52.327 53.050 -0.049 0.000 0.844 237 N CB 0.076 38.529 38.487 -0.056 0.000 1.718 237 N HN 0.607 nan 8.380 nan 0.000 0.589 238 L N -0.067 121.135 121.223 -0.035 0.000 2.021 238 L HA -0.201 4.139 4.340 -0.000 0.000 0.215 238 L C 2.115 178.966 176.870 -0.032 0.000 1.074 238 L CA 1.645 56.467 54.840 -0.029 0.000 0.760 238 L CB -0.765 41.277 42.059 -0.027 0.000 0.889 238 L HN 0.381 nan 8.230 nan 0.000 0.433 239 V N -0.789 119.101 119.914 -0.039 0.000 2.233 239 V HA -0.123 3.997 4.120 -0.000 0.000 0.247 239 V C 1.294 177.367 176.094 -0.036 0.000 1.050 239 V CA 1.890 64.167 62.300 -0.039 0.000 1.010 239 V CB -0.913 30.881 31.823 -0.048 0.000 0.637 239 V HN 0.669 nan 8.190 nan 0.000 0.444 240 G N -1.342 107.433 108.800 -0.041 0.000 2.450 240 G HA2 0.492 4.452 3.960 -0.000 0.000 0.273 240 G HA3 0.492 4.452 3.960 -0.000 0.000 0.273 240 G C -0.736 174.137 174.900 -0.046 0.000 1.221 240 G CA 0.265 45.343 45.100 -0.036 0.000 0.900 240 G HN 0.500 nan 8.290 nan 0.000 0.483 241 T N -1.437 113.092 114.554 -0.041 0.000 2.906 241 T HA 0.816 5.166 4.350 -0.000 0.000 0.295 241 T C -1.028 173.647 174.700 -0.042 0.000 1.061 241 T CA -0.875 61.196 62.100 -0.048 0.000 1.000 241 T CB 2.479 71.327 68.868 -0.034 0.000 1.103 241 T HN 0.568 nan 8.240 nan 0.000 0.486 242 R N 1.647 122.116 120.500 -0.052 0.000 2.513 242 R HA 0.476 4.815 4.340 -0.000 0.000 0.301 242 R C -0.935 175.469 176.300 0.174 0.000 0.968 242 R CA -0.554 55.552 56.100 0.009 0.000 0.872 242 R CB 2.143 32.338 30.300 -0.175 0.000 1.177 242 R HN 0.793 nan 8.270 nan 0.000 0.444 243 E N 1.466 121.786 120.200 0.200 0.000 2.145 243 E HA 0.189 4.539 4.350 -0.000 0.000 0.270 243 E C -0.093 176.449 176.600 -0.097 0.000 0.906 243 E CA -0.450 55.994 56.400 0.073 0.000 0.761 243 E CB 1.867 31.529 29.700 -0.063 0.000 1.116 243 E HN 0.615 nan 8.360 nan 0.000 0.408 244 S N 1.912 117.332 115.700 -0.468 0.000 2.606 244 S HA 0.217 4.687 4.470 -0.000 0.000 0.257 244 S C 0.572 174.911 174.600 -0.435 0.000 1.327 244 S CA -0.865 56.812 58.200 -0.871 0.000 0.984 244 S CB 0.882 63.471 63.200 -1.017 0.000 0.941 244 S HN 0.449 nan 8.310 nan 0.000 0.576 245 S N -0.216 115.290 115.700 -0.322 0.000 2.624 245 S HA 0.383 4.853 4.470 -0.000 0.000 0.263 245 S C -0.416 174.120 174.600 -0.108 0.000 1.287 245 S CA -0.729 57.375 58.200 -0.160 0.000 0.990 245 S CB -0.217 62.937 63.200 -0.077 0.000 0.950 245 S HN 0.679 nan 8.310 nan 0.000 0.561 246 Y N 0.073 120.359 120.300 -0.022 0.000 2.281 246 Y HA 0.471 5.021 4.550 -0.000 0.000 0.337 246 Y C 0.658 176.589 175.900 0.052 0.000 1.304 246 Y CA 0.122 58.238 58.100 0.026 0.000 1.465 246 Y CB 0.900 39.370 38.460 0.016 0.000 1.350 246 Y HN 0.973 nan 8.280 nan 0.000 0.575 247 A N 0.961 124.004 122.820 0.371 0.000 2.466 247 A HA 0.615 4.935 4.320 -0.000 0.000 0.284 247 A C -0.976 176.737 177.584 0.216 0.000 1.049 247 A CA -0.778 51.404 52.037 0.242 0.000 0.760 247 A CB 0.310 19.457 19.000 0.245 0.000 1.274 247 A HN 0.668 nan 8.150 nan 0.000 0.412 248 K N 1.356 121.824 120.400 0.113 0.000 2.276 248 K HA 0.637 4.956 4.320 -0.000 0.000 0.283 248 K C -0.609 176.056 176.600 0.109 0.000 1.044 248 K CA -0.178 56.147 56.287 0.064 0.000 0.944 248 K CB 0.851 33.357 32.500 0.009 0.000 1.012 248 K HN 1.510 nan 8.250 nan 0.000 0.472 249 L N 3.724 125.033 121.223 0.143 0.000 2.277 249 L HA 0.512 4.852 4.340 -0.000 0.000 0.284 249 L C -0.685 176.236 176.870 0.085 0.000 1.028 249 L CA -0.696 54.234 54.840 0.150 0.000 0.835 249 L CB 0.769 42.995 42.059 0.278 0.000 1.215 249 L HN 0.661 nan 8.230 nan 0.000 0.425 250 I N 5.903 126.503 120.570 0.049 0.000 2.325 250 I HA 0.270 4.439 4.170 -0.000 0.000 0.291 250 I C -0.472 175.659 176.117 0.022 0.000 1.019 250 I CA -0.670 60.647 61.300 0.028 0.000 1.302 250 I CB 1.365 39.375 38.000 0.017 0.000 1.401 250 I HN 0.257 nan 8.210 nan 0.000 0.485 251 V N 6.855 126.780 119.914 0.019 0.000 2.257 251 V HA 0.186 4.306 4.120 -0.000 0.000 0.269 251 V C 1.040 177.138 176.094 0.006 0.000 1.040 251 V CA -0.112 62.195 62.300 0.013 0.000 0.813 251 V CB 0.521 32.353 31.823 0.016 0.000 1.065 251 V HN 0.991 nan 8.190 nan 0.000 0.457 252 Q N 4.320 124.122 119.800 0.004 0.000 1.895 252 Q HA 0.278 4.617 4.340 -0.000 0.000 0.217 252 Q C 0.829 176.829 176.000 0.000 0.000 1.003 252 Q CA 3.190 58.994 55.803 0.001 0.000 0.871 252 Q CB -0.412 28.326 28.738 0.001 0.000 0.941 252 Q HN 1.831 nan 8.270 nan 0.000 0.421 253 V N 0.000 119.914 119.914 -0.000 0.000 2.409 253 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 253 V CA 0.000 nan 62.300 nan 0.000 1.235 253 V CB 0.000 nan 31.823 nan 0.000 1.184 253 V HN 0.000 nan 8.190 nan 0.000 0.556