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 1v9f_1_A DATA FIRST_RESID 77 DATA SEQUENCE FEPQDIPLDI VYEDEDIIII NKPRDLVVHP GAGNPDGTVL NALLHYYPPI DATA SEQUENCE ADVPRAGIVH RLDKDTTGLM VVAKTVPAQT RLVESLQRRE ITREYEAVAI DATA SEQUENCE GHMTAGGTVD EPISRHPTKR THMAVHPMGK PAVTHYRIME HFRVHTRLRL DATA SEQUENCE RLETGRTHQI RVHMAHITHP LVGDPVYGGR PRPPKGASEA FISTLRKFDR DATA SEQUENCE QALHATMLRL YHPISGIEME WHAPIPQDMV ELIEVMRADF EEHKDEVDWL 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 77 F HA 0.000 nan 4.527 nan 0.000 0.279 77 F C 0.000 175.785 175.800 -0.024 0.000 0.967 77 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 77 F CB 0.000 38.961 39.000 -0.065 0.000 1.145 78 E N 3.432 123.742 120.200 0.184 0.000 2.202 78 E HA 0.372 4.722 4.350 0.000 0.000 0.272 78 E C -2.614 174.038 176.600 0.087 0.000 0.951 78 E CA -1.918 54.542 56.400 0.101 0.000 0.813 78 E CB 2.040 31.784 29.700 0.073 0.000 1.151 78 E HN 0.114 nan 8.360 nan 0.000 0.398 79 P HA 0.019 nan 4.420 nan 0.000 0.268 79 P C -0.872 176.495 177.300 0.112 0.000 1.205 79 P CA 0.253 63.426 63.100 0.123 0.000 0.771 79 P CB 0.777 32.563 31.700 0.143 0.000 0.858 80 Q N 0.630 120.473 119.800 0.071 0.000 2.397 80 Q HA 0.246 4.586 4.340 0.000 0.000 0.275 80 Q C -0.744 175.088 176.000 -0.281 0.000 1.090 80 Q CA -0.758 55.019 55.803 -0.042 0.000 0.809 80 Q CB 1.909 30.618 28.738 -0.049 0.000 1.362 80 Q HN 0.363 nan 8.270 nan 0.000 0.431 81 D N 2.628 122.763 120.400 -0.441 0.000 2.470 81 D HA 0.212 4.852 4.640 0.000 0.000 0.226 81 D C -1.084 175.005 176.300 -0.351 0.000 1.196 81 D CA 0.194 53.733 54.000 -0.769 0.000 0.979 81 D CB -0.207 40.333 40.800 -0.433 0.000 1.059 81 D HN 0.378 nan 8.370 nan 0.000 0.515 82 I N 4.487 124.891 120.570 -0.277 0.000 2.448 82 I HA 0.246 4.416 4.170 0.000 0.000 0.281 82 I C -2.136 173.932 176.117 -0.082 0.000 1.027 82 I CA -2.047 59.175 61.300 -0.130 0.000 1.111 82 I CB 2.046 39.991 38.000 -0.091 0.000 1.236 82 I HN 0.042 nan 8.210 nan 0.000 0.452 83 P HA 0.234 nan 4.420 nan 0.000 0.268 83 P C -0.912 176.357 177.300 -0.052 0.000 1.205 83 P CA 0.065 63.142 63.100 -0.038 0.000 0.771 83 P CB 0.627 32.309 31.700 -0.031 0.000 0.858 84 L N 2.033 123.209 121.223 -0.077 0.000 2.333 84 L HA 0.432 4.772 4.340 0.000 0.000 0.269 84 L C 0.179 176.980 176.870 -0.114 0.000 1.010 84 L CA -0.793 53.986 54.840 -0.102 0.000 0.818 84 L CB 1.684 43.655 42.059 -0.147 0.000 1.306 84 L HN 0.254 nan 8.230 nan 0.000 0.430 85 D N 2.851 123.199 120.400 -0.088 0.000 2.428 85 D HA 0.311 4.951 4.640 0.000 0.000 0.221 85 D C -0.468 175.777 176.300 -0.091 0.000 1.123 85 D CA -0.158 53.799 54.000 -0.072 0.000 0.869 85 D CB 0.477 41.256 40.800 -0.034 0.000 1.032 85 D HN 0.238 nan 8.370 nan 0.000 0.506 86 I N 4.530 125.025 120.570 -0.124 0.000 2.322 86 I HA 0.024 4.194 4.170 0.000 0.000 0.292 86 I C 1.479 177.559 176.117 -0.062 0.000 1.060 86 I CA -0.548 60.671 61.300 -0.135 0.000 1.309 86 I CB 1.701 39.569 38.000 -0.221 0.000 1.415 86 I HN 0.234 nan 8.210 nan 0.000 0.492 87 V N 7.060 126.951 119.914 -0.039 0.000 2.488 87 V HA -0.102 4.018 4.120 0.000 0.000 0.246 87 V C -0.018 176.154 176.094 0.129 0.000 1.046 87 V CA 1.016 63.338 62.300 0.038 0.000 1.053 87 V CB -0.464 31.372 31.823 0.023 0.000 0.679 87 V HN 0.708 nan 8.190 nan 0.000 0.458 88 Y N -0.386 119.848 120.300 -0.109 0.000 2.521 88 Y HA 0.600 5.150 4.550 0.000 0.000 0.332 88 Y C -1.000 174.845 175.900 -0.091 0.000 1.121 88 Y CA -1.104 56.967 58.100 -0.049 0.000 1.037 88 Y CB 1.542 39.971 38.460 -0.052 0.000 1.330 88 Y HN 0.130 nan 8.280 nan 0.000 0.452 89 E N 4.383 124.182 120.200 -0.669 0.000 2.321 89 E HA 0.386 4.736 4.350 0.000 0.000 0.278 89 E C -1.910 174.308 176.600 -0.636 0.000 0.902 89 E CA -0.632 55.482 56.400 -0.476 0.000 0.758 89 E CB 1.705 31.278 29.700 -0.211 0.000 1.213 89 E HN 0.743 nan 8.360 nan 0.000 0.426 90 D N 1.839 122.029 120.400 -0.349 0.000 2.808 90 D HA 0.154 4.794 4.640 0.000 0.000 0.249 90 D C 0.523 176.796 176.300 -0.045 0.000 1.151 90 D CA -0.347 53.561 54.000 -0.153 0.000 1.089 90 D CB 0.096 40.916 40.800 0.034 0.000 1.295 90 D HN 0.462 nan 8.370 nan 0.000 0.631 91 E N -0.742 119.474 120.200 0.026 0.000 2.268 91 E HA -0.069 4.281 4.350 0.000 0.000 0.195 91 E C 0.343 176.970 176.600 0.045 0.000 0.995 91 E CA 1.120 57.532 56.400 0.020 0.000 0.836 91 E CB 0.039 29.769 29.700 0.050 0.000 0.763 91 E HN 0.379 nan 8.360 nan 0.000 0.491 92 D N -0.049 120.420 120.400 0.114 0.000 2.482 92 D HA 0.144 4.784 4.640 0.000 0.000 0.251 92 D C 1.022 177.358 176.300 0.061 0.000 1.073 92 D CA 0.258 54.324 54.000 0.111 0.000 0.892 92 D CB 1.048 41.961 40.800 0.188 0.000 1.202 92 D HN 0.193 nan 8.370 nan 0.000 0.496 93 I N -1.959 118.660 120.570 0.081 0.000 2.969 93 I HA 0.539 4.709 4.170 0.000 0.000 0.307 93 I C -1.354 174.776 176.117 0.020 0.000 1.149 93 I CA -1.131 60.190 61.300 0.036 0.000 1.008 93 I CB 2.793 40.795 38.000 0.003 0.000 1.232 93 I HN -0.358 nan 8.210 nan 0.000 0.435 94 I N 4.289 124.844 120.570 -0.025 0.000 2.545 94 I HA 0.448 4.618 4.170 0.000 0.000 0.292 94 I C -0.828 175.209 176.117 -0.134 0.000 1.040 94 I CA -0.803 60.461 61.300 -0.062 0.000 1.068 94 I CB 2.268 40.243 38.000 -0.041 0.000 1.251 94 I HN 0.360 nan 8.210 nan 0.000 0.424 95 I N 6.835 127.287 120.570 -0.197 0.000 2.339 95 I HA 0.458 4.628 4.170 0.000 0.000 0.290 95 I C 0.022 176.027 176.117 -0.187 0.000 0.994 95 I CA -0.476 60.638 61.300 -0.311 0.000 1.191 95 I CB 1.346 38.944 38.000 -0.670 0.000 1.343 95 I HN 0.474 nan 8.210 nan 0.000 0.458 96 I N 2.872 123.356 120.570 -0.144 0.000 2.797 96 I HA 0.556 4.726 4.170 0.000 0.000 0.307 96 I C -0.340 175.732 176.117 -0.074 0.000 1.033 96 I CA -0.802 60.435 61.300 -0.105 0.000 1.071 96 I CB 2.213 40.155 38.000 -0.098 0.000 1.255 96 I HN 0.552 nan 8.210 nan 0.000 0.445 97 N N 3.597 122.271 118.700 -0.044 0.000 2.558 97 N HA 0.220 4.960 4.740 0.000 0.000 0.242 97 N C -0.963 174.547 175.510 0.001 0.000 0.979 97 N CA -0.656 52.391 53.050 -0.004 0.000 0.931 97 N CB 0.908 39.414 38.487 0.032 0.000 1.122 97 N HN 0.604 nan 8.380 nan 0.000 0.508 98 K N 4.420 124.819 120.400 -0.002 0.000 2.276 98 K HA 0.307 4.627 4.320 0.000 0.000 0.283 98 K C -2.259 174.356 176.600 0.026 0.000 1.044 98 K CA -1.573 54.713 56.287 -0.003 0.000 0.944 98 K CB 0.897 33.388 32.500 -0.015 0.000 1.012 98 K HN 0.368 nan 8.250 nan 0.000 0.472 99 P HA 0.104 nan 4.420 nan 0.000 0.279 99 P C -0.994 176.312 177.300 0.010 0.000 1.276 99 P CA -0.464 62.644 63.100 0.014 0.000 0.801 99 P CB 0.666 32.362 31.700 -0.006 0.000 1.127 100 R N -0.395 120.106 120.500 0.000 0.000 2.822 100 R HA 0.115 4.455 4.340 0.000 0.000 0.277 100 R C -0.038 176.248 176.300 -0.024 0.000 1.102 100 R CA -0.161 55.930 56.100 -0.014 0.000 1.207 100 R CB -0.717 29.558 30.300 -0.041 0.000 1.139 100 R HN 0.389 nan 8.270 nan 0.000 0.557 101 D N -1.017 119.367 120.400 -0.027 0.000 2.772 101 D HA -0.160 4.480 4.640 0.000 0.000 0.233 101 D C -1.636 174.649 176.300 -0.026 0.000 1.143 101 D CA 1.103 55.085 54.000 -0.029 0.000 0.700 101 D CB -0.490 40.289 40.800 -0.035 0.000 1.076 101 D HN 0.364 nan 8.370 nan 0.000 0.430 102 L N 0.269 121.479 121.223 -0.021 0.000 2.504 102 L HA 0.459 4.799 4.340 0.000 0.000 0.265 102 L C -0.779 176.078 176.870 -0.021 0.000 0.975 102 L CA -0.823 54.002 54.840 -0.025 0.000 0.864 102 L CB 1.856 43.898 42.059 -0.028 0.000 1.212 102 L HN -0.120 nan 8.230 nan 0.000 0.416 103 V N 5.779 125.678 119.914 -0.025 0.000 2.715 103 V HA 0.104 4.224 4.120 0.000 0.000 0.299 103 V C 1.276 177.349 176.094 -0.034 0.000 1.054 103 V CA -0.011 62.277 62.300 -0.020 0.000 1.077 103 V CB 1.387 33.197 31.823 -0.023 0.000 0.972 103 V HN 0.695 nan 8.190 nan 0.000 0.484 104 V N 2.952 122.856 119.914 -0.018 0.000 2.302 104 V HA -0.048 4.072 4.120 0.000 0.000 0.243 104 V C 0.856 176.934 176.094 -0.025 0.000 1.036 104 V CA 1.452 63.738 62.300 -0.024 0.000 1.020 104 V CB -0.362 31.451 31.823 -0.018 0.000 0.657 104 V HN 0.900 nan 8.190 nan 0.000 0.453 105 H N -0.251 118.751 119.070 -0.112 0.000 2.637 105 H HA 0.360 4.916 4.556 0.000 0.000 0.363 105 H C -2.774 172.435 175.328 -0.197 0.000 1.131 105 H CA -2.259 53.688 56.048 -0.169 0.000 1.183 105 H CB 2.392 32.083 29.762 -0.118 0.000 1.637 105 H HN 0.098 nan 8.280 nan 0.000 0.531 106 P HA 0.184 nan 4.420 nan 0.000 0.265 106 P C -0.337 176.968 177.300 0.008 0.000 1.187 106 P CA 0.324 63.217 63.100 -0.345 0.000 0.766 106 P CB 0.759 32.019 31.700 -0.733 0.000 0.820 107 G N 0.359 109.179 108.800 0.034 0.000 2.687 107 G HA2 0.562 4.522 3.960 0.000 0.000 0.291 107 G HA3 0.562 4.522 3.960 0.000 0.000 0.291 107 G C -1.391 173.546 174.900 0.061 0.000 1.420 107 G CA -0.536 44.613 45.100 0.082 0.000 0.796 107 G HN 0.489 nan 8.290 nan 0.000 0.485 108 A N -0.818 122.037 122.820 0.058 0.000 2.545 108 A HA 0.519 4.839 4.320 0.000 0.000 0.253 108 A C 1.590 179.194 177.584 0.033 0.000 1.074 108 A CA 1.628 53.692 52.037 0.044 0.000 0.760 108 A CB -0.625 18.398 19.000 0.037 0.000 1.005 108 A HN 2.746 nan 8.150 nan 0.000 0.506 109 G N 2.095 110.912 108.800 0.028 0.000 2.234 109 G HA2 -0.213 3.747 3.960 0.000 0.000 0.235 109 G HA3 -0.213 3.747 3.960 0.000 0.000 0.235 109 G C 0.111 175.020 174.900 0.014 0.000 0.997 109 G CA 0.234 45.346 45.100 0.020 0.000 0.623 109 G HN 0.825 nan 8.290 nan 0.000 0.514 110 N N 0.930 119.637 118.700 0.013 0.000 2.752 110 N HA 0.274 5.014 4.740 0.000 0.000 0.260 110 N C -1.971 173.530 175.510 -0.015 0.000 1.562 110 N CA -0.604 52.443 53.050 -0.005 0.000 0.788 110 N CB 2.105 40.584 38.487 -0.012 0.000 1.192 110 N HN 0.210 nan 8.380 nan 0.000 0.503 111 P HA -0.099 nan 4.420 nan 0.000 0.222 111 P C -0.131 177.162 177.300 -0.012 0.000 1.147 111 P CA 1.426 64.542 63.100 0.026 0.000 0.790 111 P CB 0.521 32.248 31.700 0.045 0.000 0.780 112 D N -3.894 116.482 120.400 -0.041 0.000 2.946 112 D HA 0.362 5.002 4.640 0.000 0.000 0.337 112 D C 0.409 176.665 176.300 -0.073 0.000 1.332 112 D CA -0.177 53.781 54.000 -0.070 0.000 0.935 112 D CB -0.393 40.394 40.800 -0.021 0.000 1.440 112 D HN 0.003 nan 8.370 nan 0.000 0.540 113 G N -0.682 108.076 108.800 -0.070 0.000 2.160 113 G HA2 -0.060 3.901 3.960 0.000 0.000 0.244 113 G HA3 -0.060 3.901 3.960 0.000 0.000 0.244 113 G C 0.329 175.183 174.900 -0.077 0.000 1.022 113 G CA 0.938 46.000 45.100 -0.064 0.000 0.741 113 G HN 1.189 nan 8.290 nan 0.000 0.508 114 T N -3.996 110.493 114.554 -0.108 0.000 2.937 114 T HA 0.657 5.007 4.350 0.000 0.000 0.283 114 T C 1.504 176.145 174.700 -0.098 0.000 1.012 114 T CA 0.116 62.147 62.100 -0.116 0.000 0.997 114 T CB 1.903 70.661 68.868 -0.183 0.000 1.136 114 T HN 0.528 nan 8.240 nan 0.000 0.551 115 V N 1.110 120.974 119.914 -0.083 0.000 2.380 115 V HA -0.131 3.989 4.120 0.000 0.000 0.251 115 V C 2.578 178.635 176.094 -0.061 0.000 1.063 115 V CA 2.077 64.340 62.300 -0.062 0.000 1.055 115 V CB -1.160 30.630 31.823 -0.055 0.000 0.657 115 V HN 0.821 nan 8.190 nan 0.000 0.455 116 L N 0.378 121.531 121.223 -0.116 0.000 2.042 116 L HA -0.202 4.139 4.340 0.000 0.000 0.210 116 L C 2.462 179.284 176.870 -0.081 0.000 1.076 116 L CA 1.928 56.692 54.840 -0.125 0.000 0.749 116 L CB -0.516 41.358 42.059 -0.309 0.000 0.893 116 L HN 0.399 nan 8.230 nan 0.000 0.432 117 N N 0.276 118.909 118.700 -0.111 0.000 2.120 117 N HA -0.180 4.560 4.740 0.000 0.000 0.188 117 N C 1.840 177.365 175.510 0.026 0.000 1.024 117 N CA 1.506 54.533 53.050 -0.040 0.000 0.852 117 N CB -0.323 38.127 38.487 -0.063 0.000 1.003 117 N HN 0.522 nan 8.380 nan 0.000 0.424 118 A N 1.688 124.514 122.820 0.010 0.000 1.902 118 A HA -0.051 4.269 4.320 0.000 0.000 0.217 118 A C 2.421 180.093 177.584 0.147 0.000 1.181 118 A CA 0.884 52.953 52.037 0.054 0.000 0.623 118 A CB -0.721 18.281 19.000 0.003 0.000 0.818 118 A HN 0.166 nan 8.150 nan 0.000 0.443 119 L N -0.714 120.578 121.223 0.115 0.000 2.083 119 L HA -0.157 4.183 4.340 0.000 0.000 0.209 119 L C 2.495 179.481 176.870 0.193 0.000 1.083 119 L CA 0.949 55.897 54.840 0.180 0.000 0.752 119 L CB -0.457 41.677 42.059 0.125 0.000 0.899 119 L HN 0.369 nan 8.230 nan 0.000 0.433 120 L N -1.135 120.165 121.223 0.129 0.000 2.141 120 L HA -0.242 4.098 4.340 0.000 0.000 0.209 120 L C 2.570 179.504 176.870 0.106 0.000 1.094 120 L CA 1.089 55.984 54.840 0.091 0.000 0.763 120 L CB -0.563 41.541 42.059 0.076 0.000 0.908 120 L HN 0.339 nan 8.230 nan 0.000 0.437 121 H N -1.245 117.866 119.070 0.068 0.000 2.363 121 H HA -0.235 4.321 4.556 0.000 0.000 0.301 121 H C 2.132 177.528 175.328 0.113 0.000 1.074 121 H CA 1.721 57.811 56.048 0.071 0.000 1.354 121 H CB 0.011 29.815 29.762 0.071 0.000 1.397 121 H HN 0.286 nan 8.280 nan 0.000 0.516 122 Y N -0.360 120.026 120.300 0.144 0.000 2.220 122 Y HA -0.072 4.478 4.550 0.000 0.000 0.291 122 Y C -0.042 175.940 175.900 0.137 0.000 1.129 122 Y CA 1.084 59.251 58.100 0.112 0.000 1.161 122 Y CB 0.110 38.647 38.460 0.127 0.000 0.997 122 Y HN 0.305 nan 8.280 nan 0.000 0.522 123 Y N 1.314 121.500 120.300 -0.191 0.000 2.544 123 Y HA 0.398 4.948 4.550 0.000 0.000 0.347 123 Y C -2.388 173.449 175.900 -0.106 0.000 1.089 123 Y CA -3.749 54.189 58.100 -0.270 0.000 1.230 123 Y CB 0.770 39.089 38.460 -0.235 0.000 1.101 123 Y HN -0.095 nan 8.280 nan 0.000 0.641 124 P HA -0.136 nan 4.420 nan 0.000 0.217 124 P C -1.457 175.619 177.300 -0.372 0.000 1.151 124 P CA 1.735 64.687 63.100 -0.247 0.000 0.849 124 P CB -0.435 31.154 31.700 -0.186 0.000 0.787 125 P HA -0.106 nan 4.420 nan 0.000 0.223 125 P C 1.478 178.510 177.300 -0.447 0.000 1.144 125 P CA 0.918 63.665 63.100 -0.589 0.000 0.783 125 P CB -0.531 30.693 31.700 -0.793 0.000 0.771 126 I N -0.843 119.447 120.570 -0.467 0.000 2.700 126 I HA -0.238 3.932 4.170 0.000 0.000 0.261 126 I C 1.858 177.956 176.117 -0.032 0.000 1.219 126 I CA 0.647 61.897 61.300 -0.084 0.000 1.463 126 I CB -0.148 37.924 38.000 0.120 0.000 1.092 126 I HN -0.070 nan 8.210 nan 0.000 0.452 127 A N -0.186 122.593 122.820 -0.067 0.000 2.070 127 A HA -0.219 4.101 4.320 0.000 0.000 0.220 127 A C 1.674 179.252 177.584 -0.009 0.000 1.159 127 A CA 1.753 53.779 52.037 -0.017 0.000 0.656 127 A CB -0.404 18.578 19.000 -0.030 0.000 0.800 127 A HN 0.405 nan 8.150 nan 0.000 0.453 128 D N -0.670 119.711 120.400 -0.032 0.000 2.340 128 D HA 0.164 4.804 4.640 0.000 0.000 0.220 128 D C -0.116 176.191 176.300 0.012 0.000 1.039 128 D CA 0.337 54.328 54.000 -0.014 0.000 0.866 128 D CB 0.308 41.090 40.800 -0.030 0.000 0.913 128 D HN 0.176 nan 8.370 nan 0.000 0.523 129 V N 1.861 121.792 119.914 0.029 0.000 2.435 129 V HA 0.264 4.384 4.120 0.000 0.000 0.290 129 V C -2.187 173.943 176.094 0.059 0.000 1.030 129 V CA -2.072 60.259 62.300 0.050 0.000 0.881 129 V CB 1.838 33.704 31.823 0.072 0.000 0.983 129 V HN -0.168 nan 8.190 nan 0.000 0.445 130 P HA 0.053 nan 4.420 nan 0.000 0.262 130 P C 0.445 177.798 177.300 0.089 0.000 1.182 130 P CA 0.213 63.354 63.100 0.067 0.000 0.761 130 P CB 0.107 31.840 31.700 0.055 0.000 0.795 131 R N 3.800 124.374 120.500 0.123 0.000 3.516 131 R HA -0.262 4.078 4.340 0.000 0.000 0.271 131 R C 0.371 176.754 176.300 0.138 0.000 1.098 131 R CA 0.530 56.732 56.100 0.170 0.000 0.732 131 R CB -2.064 28.325 30.300 0.148 0.000 1.152 131 R HN 0.662 nan 8.270 nan 0.000 0.455 132 A N -1.924 120.965 122.820 0.115 0.000 2.799 132 A HA -0.170 4.150 4.320 0.000 0.000 0.287 132 A C 1.468 179.109 177.584 0.095 0.000 1.484 132 A CA 1.796 53.891 52.037 0.096 0.000 0.813 132 A CB -2.086 16.964 19.000 0.084 0.000 1.009 132 A HN 2.040 nan 8.150 nan 0.000 0.545 133 G N -2.391 106.463 108.800 0.090 0.000 2.168 133 G HA2 -0.275 3.685 3.960 0.000 0.000 0.263 133 G HA3 -0.275 3.685 3.960 0.000 0.000 0.263 133 G C 0.170 175.111 174.900 0.069 0.000 0.977 133 G CA 0.467 45.617 45.100 0.082 0.000 0.659 133 G HN 1.488 nan 8.290 nan 0.000 0.533 134 I N 1.405 122.016 120.570 0.068 0.000 2.379 134 I HA 0.294 4.464 4.170 0.000 0.000 0.290 134 I C 1.690 177.840 176.117 0.054 0.000 1.063 134 I CA 0.119 61.445 61.300 0.044 0.000 1.351 134 I CB 1.327 39.355 38.000 0.046 0.000 1.410 134 I HN 0.132 nan 8.210 nan 0.000 0.505 135 V N 2.581 122.543 119.914 0.080 0.000 3.605 135 V HA 0.310 4.430 4.120 0.000 0.000 0.284 135 V C 0.074 176.279 176.094 0.185 0.000 1.386 135 V CA 0.239 62.610 62.300 0.118 0.000 1.053 135 V CB -1.048 30.847 31.823 0.121 0.000 0.857 135 V HN 0.948 nan 8.190 nan 0.000 0.436 136 H N -0.574 118.505 119.070 0.014 0.000 2.967 136 H HA 0.839 5.395 4.556 0.000 0.000 0.318 136 H C -0.649 174.694 175.328 0.025 0.000 1.375 136 H CA -0.847 55.212 56.048 0.018 0.000 1.132 136 H CB 1.316 31.095 29.762 0.029 0.000 1.848 136 H HN 0.370 nan 8.280 nan 0.000 0.524 137 R N 1.102 121.551 120.500 -0.085 0.000 2.869 137 R HA 0.763 5.103 4.340 0.000 0.000 0.263 137 R C -1.654 174.644 176.300 -0.004 0.000 1.066 137 R CA -1.157 54.870 56.100 -0.120 0.000 0.960 137 R CB 1.662 31.934 30.300 -0.047 0.000 1.221 137 R HN 0.532 nan 8.270 nan 0.000 0.474 138 L N 0.311 121.536 121.223 0.004 0.000 2.350 138 L HA 0.458 4.798 4.340 0.000 0.000 0.260 138 L C -0.947 175.956 176.870 0.054 0.000 1.015 138 L CA -1.330 53.550 54.840 0.067 0.000 0.821 138 L CB 2.419 44.524 42.059 0.078 0.000 1.370 138 L HN 0.689 nan 8.230 nan 0.000 0.416 139 D N 0.170 120.612 120.400 0.069 0.000 2.378 139 D HA 0.008 4.648 4.640 0.000 0.000 0.238 139 D C 0.798 177.125 176.300 0.044 0.000 1.180 139 D CA -0.210 53.833 54.000 0.071 0.000 0.895 139 D CB 0.946 41.771 40.800 0.042 0.000 1.192 139 D HN 0.452 nan 8.370 nan 0.000 0.438 140 K N 0.391 120.814 120.400 0.038 0.000 2.059 140 K HA -0.220 4.100 4.320 0.000 0.000 0.212 140 K C 0.189 176.793 176.600 0.006 0.000 1.050 140 K CA 1.471 57.768 56.287 0.016 0.000 0.927 140 K CB 0.095 32.602 32.500 0.011 0.000 0.714 140 K HN 0.377 nan 8.250 nan 0.000 0.447 141 D N 0.247 120.648 120.400 0.002 0.000 2.388 141 D HA 0.068 4.708 4.640 0.000 0.000 0.221 141 D C -0.592 175.725 176.300 0.028 0.000 1.133 141 D CA 0.209 54.207 54.000 -0.004 0.000 0.831 141 D CB 0.845 41.627 40.800 -0.031 0.000 0.962 141 D HN 0.072 nan 8.370 nan 0.000 0.502 142 T N 0.709 115.295 114.554 0.054 0.000 2.845 142 T HA 0.370 4.720 4.350 0.000 0.000 0.288 142 T C 0.644 175.412 174.700 0.114 0.000 0.980 142 T CA -0.441 61.722 62.100 0.105 0.000 1.071 142 T CB 1.518 70.455 68.868 0.114 0.000 0.941 142 T HN 0.077 nan 8.240 nan 0.000 0.487 143 T N 0.238 114.898 114.554 0.176 0.000 2.927 143 T HA 0.840 5.190 4.350 0.000 0.000 0.281 143 T C 0.597 175.392 174.700 0.159 0.000 0.998 143 T CA -0.046 62.175 62.100 0.202 0.000 1.019 143 T CB 1.444 70.490 68.868 0.296 0.000 1.061 143 T HN 1.085 nan 8.240 nan 0.000 0.518 144 G N 0.399 109.255 108.800 0.094 0.000 2.384 144 G HA2 0.003 3.963 3.960 0.000 0.000 0.204 144 G HA3 0.003 3.963 3.960 0.000 0.000 0.204 144 G C -0.980 173.858 174.900 -0.104 0.000 1.237 144 G CA -0.729 44.312 45.100 -0.098 0.000 1.060 144 G HN 0.950 nan 8.290 nan 0.000 0.514 145 L N 0.410 121.526 121.223 -0.179 0.000 2.453 145 L HA 0.555 4.895 4.340 0.000 0.000 0.272 145 L C 0.801 177.650 176.870 -0.035 0.000 1.182 145 L CA 0.408 55.184 54.840 -0.107 0.000 0.858 145 L CB 0.579 42.562 42.059 -0.126 0.000 1.120 145 L HN 0.553 nan 8.230 nan 0.000 0.474 146 M N 3.394 122.973 119.600 -0.035 0.000 2.518 146 M HA 0.422 4.902 4.480 0.000 0.000 0.300 146 M C -0.975 175.343 176.300 0.030 0.000 1.175 146 M CA -0.638 54.670 55.300 0.013 0.000 0.890 146 M CB 2.950 35.431 32.600 -0.198 0.000 1.710 146 M HN 0.295 nan 8.290 nan 0.000 0.453 147 V N 3.853 123.906 119.914 0.232 0.000 2.427 147 V HA 0.730 4.851 4.120 0.000 0.000 0.286 147 V C -1.199 174.925 176.094 0.051 0.000 1.034 147 V CA -0.384 61.931 62.300 0.025 0.000 0.893 147 V CB 1.694 33.494 31.823 -0.039 0.000 0.982 147 V HN 0.654 nan 8.190 nan 0.000 0.452 148 V N 6.412 126.318 119.914 -0.012 0.000 2.656 148 V HA 0.757 4.877 4.120 0.000 0.000 0.307 148 V C 0.350 176.457 176.094 0.022 0.000 1.051 148 V CA -0.370 61.939 62.300 0.015 0.000 0.893 148 V CB 1.717 33.545 31.823 0.009 0.000 0.999 148 V HN 1.124 nan 8.190 nan 0.000 0.426 149 A N 3.546 126.393 122.820 0.045 0.000 2.331 149 A HA 0.551 4.871 4.320 0.000 0.000 0.283 149 A C 0.713 178.350 177.584 0.087 0.000 1.142 149 A CA -0.291 51.775 52.037 0.049 0.000 0.812 149 A CB 0.462 19.492 19.000 0.051 0.000 1.074 149 A HN 0.926 nan 8.150 nan 0.000 0.497 150 K N 0.120 120.577 120.400 0.094 0.000 2.361 150 K HA 0.095 4.416 4.320 0.000 0.000 0.194 150 K C 0.352 177.072 176.600 0.199 0.000 1.032 150 K CA 1.085 57.475 56.287 0.171 0.000 1.048 150 K CB 0.381 32.923 32.500 0.070 0.000 0.842 150 K HN 0.894 nan 8.250 nan 0.000 0.526 151 T N -4.217 110.411 114.554 0.123 0.000 2.883 151 T HA 0.235 4.585 4.350 0.000 0.000 0.296 151 T C 1.040 175.785 174.700 0.075 0.000 1.117 151 T CA -0.935 61.228 62.100 0.105 0.000 1.006 151 T CB 1.606 70.531 68.868 0.095 0.000 1.191 151 T HN -0.267 nan 8.240 nan 0.000 0.508 152 V N 1.665 121.617 119.914 0.063 0.000 2.295 152 V HA -0.005 4.115 4.120 0.000 0.000 0.246 152 V C -0.702 175.420 176.094 0.047 0.000 1.049 152 V CA 1.664 63.994 62.300 0.050 0.000 1.024 152 V CB -1.469 30.378 31.823 0.040 0.000 0.648 152 V HN 0.754 nan 8.190 nan 0.000 0.447 153 P HA -0.132 nan 4.420 nan 0.000 0.216 153 P C 1.630 178.957 177.300 0.045 0.000 1.150 153 P CA 1.923 65.051 63.100 0.047 0.000 0.837 153 P CB -0.140 31.592 31.700 0.053 0.000 0.786 154 A N -0.289 122.558 122.820 0.046 0.000 1.930 154 A HA -0.227 4.093 4.320 0.000 0.000 0.217 154 A C 2.403 180.002 177.584 0.026 0.000 1.175 154 A CA 1.366 53.419 52.037 0.026 0.000 0.627 154 A CB -1.336 17.676 19.000 0.020 0.000 0.815 154 A HN 0.112 nan 8.150 nan 0.000 0.443 155 Q N -0.338 119.485 119.800 0.039 0.000 2.079 155 Q HA -0.145 4.196 4.340 0.000 0.000 0.200 155 Q C 2.018 178.040 176.000 0.038 0.000 0.974 155 Q CA 2.197 58.025 55.803 0.042 0.000 0.840 155 Q CB -0.494 28.274 28.738 0.050 0.000 0.898 155 Q HN 0.576 nan 8.270 nan 0.000 0.430 156 T N 1.302 115.878 114.554 0.036 0.000 2.746 156 T HA -0.078 4.272 4.350 0.000 0.000 0.267 156 T C 1.837 176.556 174.700 0.032 0.000 1.039 156 T CA 0.920 63.039 62.100 0.033 0.000 1.142 156 T CB -0.014 68.873 68.868 0.031 0.000 0.866 156 T HN 0.246 nan 8.240 nan 0.000 0.444 157 R N 0.480 121.000 120.500 0.032 0.000 2.075 157 R HA 0.055 4.395 4.340 0.000 0.000 0.232 157 R C 2.299 178.619 176.300 0.033 0.000 1.126 157 R CA 0.778 56.898 56.100 0.033 0.000 0.963 157 R CB -0.917 29.405 30.300 0.037 0.000 0.858 157 R HN 0.290 nan 8.270 nan 0.000 0.435 158 L N 0.537 121.776 121.223 0.026 0.000 2.012 158 L HA -0.133 4.207 4.340 0.000 0.000 0.210 158 L C 2.501 179.390 176.870 0.031 0.000 1.073 158 L CA 1.301 56.156 54.840 0.026 0.000 0.748 158 L CB -1.047 41.026 42.059 0.023 0.000 0.891 158 L HN -0.087 nan 8.230 nan 0.000 0.431 159 V N -0.373 119.562 119.914 0.035 0.000 2.332 159 V HA -0.318 3.802 4.120 0.000 0.000 0.248 159 V C 2.596 178.708 176.094 0.030 0.000 1.055 159 V CA 1.909 64.229 62.300 0.034 0.000 1.038 159 V CB -0.466 31.377 31.823 0.034 0.000 0.651 159 V HN 0.570 nan 8.190 nan 0.000 0.450 160 E N -0.115 120.103 120.200 0.030 0.000 2.077 160 E HA -0.204 4.146 4.350 0.000 0.000 0.193 160 E C 2.301 178.921 176.600 0.033 0.000 0.989 160 E CA 1.617 58.034 56.400 0.029 0.000 0.800 160 E CB -0.110 29.606 29.700 0.028 0.000 0.746 160 E HN 0.591 nan 8.360 nan 0.000 0.452 161 S N 0.657 116.381 115.700 0.040 0.000 2.368 161 S HA -0.124 4.346 4.470 0.000 0.000 0.225 161 S C 1.783 176.406 174.600 0.038 0.000 1.030 161 S CA 0.687 58.918 58.200 0.052 0.000 0.999 161 S CB -0.171 63.069 63.200 0.067 0.000 0.844 161 S HN 0.235 nan 8.310 nan 0.000 0.459 162 L N 1.872 123.110 121.223 0.025 0.000 2.046 162 L HA -0.063 4.277 4.340 0.000 0.000 0.208 162 L C 2.421 179.305 176.870 0.023 0.000 1.077 162 L CA 1.670 56.519 54.840 0.015 0.000 0.747 162 L CB -1.478 40.589 42.059 0.013 0.000 0.896 162 L HN 0.371 nan 8.230 nan 0.000 0.432 163 Q N -0.896 118.920 119.800 0.025 0.000 2.170 163 Q HA -0.158 4.182 4.340 0.000 0.000 0.203 163 Q C 1.870 177.886 176.000 0.027 0.000 0.976 163 Q CA 1.164 56.981 55.803 0.024 0.000 0.858 163 Q CB -0.023 28.728 28.738 0.022 0.000 0.907 163 Q HN 0.440 nan 8.270 nan 0.000 0.433 164 R N 0.087 120.606 120.500 0.031 0.000 2.317 164 R HA 0.155 4.495 4.340 0.000 0.000 0.208 164 R C -0.186 176.139 176.300 0.042 0.000 0.914 164 R CA -0.069 56.052 56.100 0.034 0.000 1.060 164 R CB 0.282 30.603 30.300 0.036 0.000 1.015 164 R HN 0.114 nan 8.270 nan 0.000 0.498 165 R N 0.516 121.040 120.500 0.040 0.000 3.416 165 R HA -0.206 4.134 4.340 0.000 0.000 0.263 165 R C -0.324 176.007 176.300 0.053 0.000 1.053 165 R CA 0.764 56.891 56.100 0.045 0.000 0.705 165 R CB -1.597 28.735 30.300 0.052 0.000 1.124 165 R HN 0.454 nan 8.270 nan 0.000 0.444 166 E N 0.030 120.266 120.200 0.060 0.000 2.498 166 E HA 0.186 4.536 4.350 0.000 0.000 0.203 166 E C 0.215 176.849 176.600 0.057 0.000 1.013 166 E CA 0.122 56.578 56.400 0.093 0.000 0.927 166 E CB 0.491 30.279 29.700 0.145 0.000 1.012 166 E HN 0.357 nan 8.360 nan 0.000 0.482 167 I N 1.333 121.913 120.570 0.016 0.000 2.378 167 I HA 0.170 4.340 4.170 0.000 0.000 0.291 167 I C -0.081 176.015 176.117 -0.035 0.000 0.992 167 I CA -0.530 60.753 61.300 -0.028 0.000 1.154 167 I CB 1.987 39.953 38.000 -0.056 0.000 1.315 167 I HN -0.189 nan 8.210 nan 0.000 0.448 168 T N 6.692 121.214 114.554 -0.054 0.000 2.749 168 T HA 0.350 4.700 4.350 0.000 0.000 0.295 168 T C 0.060 174.725 174.700 -0.059 0.000 0.936 168 T CA -0.391 61.685 62.100 -0.040 0.000 1.060 168 T CB 0.229 69.062 68.868 -0.058 0.000 0.904 168 T HN 0.428 nan 8.240 nan 0.000 0.500 169 R N 2.863 123.354 120.500 -0.015 0.000 2.320 169 R HA 0.344 4.684 4.340 0.000 0.000 0.319 169 R C -0.218 176.101 176.300 0.031 0.000 0.969 169 R CA -0.518 55.564 56.100 -0.030 0.000 0.857 169 R CB 1.528 31.887 30.300 0.097 0.000 1.160 169 R HN 0.632 nan 8.270 nan 0.000 0.491 170 E N 2.819 122.914 120.200 -0.175 0.000 2.191 170 E HA 0.314 4.664 4.350 0.000 0.000 0.274 170 E C -1.306 175.081 176.600 -0.354 0.000 0.948 170 E CA -0.704 55.649 56.400 -0.079 0.000 0.802 170 E CB 1.042 30.705 29.700 -0.061 0.000 1.137 170 E HN 0.351 nan 8.360 nan 0.000 0.397 171 Y N 1.344 121.655 120.300 0.018 0.000 2.462 171 Y HA 0.315 4.865 4.550 0.000 0.000 0.346 171 Y C -0.291 175.647 175.900 0.063 0.000 0.976 171 Y CA -1.008 57.107 58.100 0.026 0.000 1.044 171 Y CB 1.997 40.478 38.460 0.034 0.000 1.230 171 Y HN 0.518 nan 8.280 nan 0.000 0.455 172 E N 1.519 121.848 120.200 0.214 0.000 2.231 172 E HA 0.815 5.165 4.350 0.000 0.000 0.277 172 E C -1.247 175.477 176.600 0.206 0.000 0.999 172 E CA -0.421 56.097 56.400 0.197 0.000 0.827 172 E CB 1.122 30.945 29.700 0.206 0.000 1.101 172 E HN 0.724 nan 8.360 nan 0.000 0.393 173 A N 2.550 125.456 122.820 0.143 0.000 2.587 173 A HA 0.669 4.989 4.320 0.000 0.000 0.293 173 A C -1.569 176.061 177.584 0.077 0.000 1.087 173 A CA -0.693 51.414 52.037 0.117 0.000 0.692 173 A CB 1.643 20.702 19.000 0.099 0.000 1.291 173 A HN 0.371 nan 8.150 nan 0.000 0.407 174 V N 0.960 120.908 119.914 0.057 0.000 2.407 174 V HA 0.693 4.814 4.120 0.000 0.000 0.291 174 V C 0.394 176.533 176.094 0.074 0.000 1.018 174 V CA -0.124 62.211 62.300 0.058 0.000 0.842 174 V CB 1.064 32.878 31.823 -0.016 0.000 0.996 174 V HN 1.396 nan 8.190 nan 0.000 0.426 175 A N 5.334 128.212 122.820 0.097 0.000 2.320 175 A HA 0.885 5.205 4.320 0.000 0.000 0.334 175 A C -0.464 177.241 177.584 0.201 0.000 1.147 175 A CA -0.688 51.414 52.037 0.109 0.000 0.820 175 A CB 0.770 19.790 19.000 0.034 0.000 1.218 175 A HN 0.767 nan 8.150 nan 0.000 0.482 176 I N 1.314 122.004 120.570 0.199 0.000 2.575 176 I HA 0.490 4.660 4.170 0.000 0.000 0.285 176 I C 0.965 177.186 176.117 0.174 0.000 1.085 176 I CA 1.118 62.511 61.300 0.155 0.000 1.403 176 I CB 0.912 38.974 38.000 0.102 0.000 1.409 176 I HN 1.083 nan 8.210 nan 0.000 0.557 177 G N 4.058 112.879 108.800 0.035 0.000 2.788 177 G HA2 -0.164 3.796 3.960 0.000 0.000 0.686 177 G HA3 -0.164 3.796 3.960 0.000 0.000 0.686 177 G C -0.686 174.280 174.900 0.110 0.000 1.147 177 G CA -0.940 44.253 45.100 0.154 0.000 0.755 177 G HN 0.835 nan 8.290 nan 0.000 0.634 178 H N 2.045 121.136 119.070 0.035 0.000 2.848 178 H HA 0.529 5.085 4.556 0.000 0.000 0.341 178 H C 0.448 175.766 175.328 -0.017 0.000 1.060 178 H CA 0.553 56.607 56.048 0.011 0.000 1.444 178 H CB 0.470 30.239 29.762 0.011 0.000 1.446 178 H HN 0.522 nan 8.280 nan 0.000 0.583 179 M N 2.768 122.151 119.600 -0.362 0.000 2.530 179 M HA 0.114 4.594 4.480 0.000 0.000 0.307 179 M C 0.949 177.182 176.300 -0.112 0.000 1.161 179 M CA -0.661 54.481 55.300 -0.263 0.000 0.903 179 M CB 2.409 34.758 32.600 -0.417 0.000 1.711 179 M HN 0.674 nan 8.290 nan 0.000 0.451 180 T N -2.050 112.529 114.554 0.041 0.000 2.985 180 T HA 0.654 5.004 4.350 0.000 0.000 0.254 180 T C 0.259 175.019 174.700 0.100 0.000 1.021 180 T CA 0.030 62.203 62.100 0.122 0.000 0.957 180 T CB 0.361 69.305 68.868 0.128 0.000 1.047 180 T HN 0.703 nan 8.240 nan 0.000 0.511 181 A N 0.162 123.022 122.820 0.066 0.000 2.606 181 A HA 0.829 5.149 4.320 0.000 0.000 0.293 181 A C 0.302 177.904 177.584 0.031 0.000 1.082 181 A CA -0.487 51.571 52.037 0.034 0.000 0.685 181 A CB 0.874 19.886 19.000 0.020 0.000 1.284 181 A HN 0.427 nan 8.150 nan 0.000 0.408 182 G N -0.735 108.017 108.800 -0.080 0.000 2.611 182 G HA2 0.651 4.611 3.960 0.000 0.000 0.273 182 G HA3 0.651 4.611 3.960 0.000 0.000 0.273 182 G C 0.465 175.012 174.900 -0.590 0.000 1.305 182 G CA 0.377 45.290 45.100 -0.311 0.000 1.010 182 G HN 2.092 nan 8.290 nan 0.000 0.509 183 G N -2.583 105.528 108.800 -1.147 0.000 2.336 183 G HA2 0.501 4.461 3.960 0.000 0.000 0.286 183 G HA3 0.501 4.461 3.960 0.000 0.000 0.286 183 G C -1.230 173.289 174.900 -0.634 0.000 1.269 183 G CA -0.004 44.639 45.100 -0.762 0.000 0.873 183 G HN 0.886 nan 8.290 nan 0.000 0.494 184 T N -0.175 114.291 114.554 -0.147 0.000 2.916 184 T HA 0.589 4.939 4.350 0.000 0.000 0.298 184 T C -1.058 173.705 174.700 0.105 0.000 1.031 184 T CA -0.202 61.940 62.100 0.069 0.000 0.993 184 T CB 1.722 70.684 68.868 0.155 0.000 1.045 184 T HN 1.530 nan 8.240 nan 0.000 0.454 185 V N 2.857 122.794 119.914 0.039 0.000 2.357 185 V HA 0.633 4.753 4.120 0.000 0.000 0.284 185 V C -1.147 174.734 176.094 -0.355 0.000 1.018 185 V CA -0.544 61.654 62.300 -0.169 0.000 0.841 185 V CB 1.338 33.025 31.823 -0.226 0.000 0.991 185 V HN 0.858 nan 8.190 nan 0.000 0.437 186 D N 5.584 125.855 120.400 -0.215 0.000 2.438 186 D HA 0.436 5.076 4.640 0.000 0.000 0.257 186 D C -0.725 175.501 176.300 -0.122 0.000 1.148 186 D CA -0.066 53.851 54.000 -0.138 0.000 0.902 186 D CB 0.814 41.583 40.800 -0.053 0.000 1.062 186 D HN 0.724 nan 8.370 nan 0.000 0.518 187 E N 2.810 122.934 120.200 -0.127 0.000 2.304 187 E HA 0.343 4.693 4.350 0.000 0.000 0.277 187 E C -2.670 173.975 176.600 0.074 0.000 0.898 187 E CA -1.831 54.525 56.400 -0.073 0.000 0.764 187 E CB 2.221 31.776 29.700 -0.241 0.000 1.216 187 E HN 0.216 nan 8.360 nan 0.000 0.419 188 P HA 0.321 nan 4.420 nan 0.000 0.274 188 P C -0.268 177.053 177.300 0.034 0.000 1.231 188 P CA -0.195 62.929 63.100 0.041 0.000 0.790 188 P CB 0.769 32.489 31.700 0.035 0.000 0.951 189 I N 0.900 121.474 120.570 0.008 0.000 2.509 189 I HA 0.353 4.523 4.170 0.000 0.000 0.293 189 I C 0.090 176.202 176.117 -0.008 0.000 1.020 189 I CA -0.216 61.077 61.300 -0.012 0.000 1.088 189 I CB 1.882 39.833 38.000 -0.082 0.000 1.267 189 I HN 0.250 nan 8.210 nan 0.000 0.430 190 S N 4.083 119.789 115.700 0.010 0.000 2.671 190 S HA 0.550 5.021 4.470 0.000 0.000 0.299 190 S C -0.371 174.235 174.600 0.011 0.000 1.116 190 S CA -0.865 57.321 58.200 -0.022 0.000 0.912 190 S CB 1.970 65.115 63.200 -0.091 0.000 1.130 190 S HN 0.495 nan 8.310 nan 0.000 0.501 191 R N 1.364 121.864 120.500 -0.001 0.000 2.623 191 R HA 0.065 4.405 4.340 0.000 0.000 0.271 191 R C 0.219 176.573 176.300 0.089 0.000 1.043 191 R CA -0.129 56.001 56.100 0.050 0.000 1.083 191 R CB 0.188 30.501 30.300 0.022 0.000 0.974 191 R HN 0.631 nan 8.270 nan 0.000 0.436 192 H N 5.463 124.581 119.070 0.080 0.000 2.897 192 H HA 0.001 4.558 4.556 0.001 0.000 0.347 192 H C -1.540 173.808 175.328 0.033 0.000 1.068 192 H CA -1.174 54.925 56.048 0.086 0.000 1.426 192 H CB 1.366 31.201 29.762 0.121 0.000 1.410 192 H HN 0.508 nan 8.280 nan 0.000 0.597 193 P HA -0.121 nan 4.420 nan 0.000 0.218 193 P C 1.030 178.369 177.300 0.066 0.000 1.149 193 P CA 1.927 64.978 63.100 -0.081 0.000 0.817 193 P CB 0.285 31.895 31.700 -0.150 0.000 0.785 194 T N -4.860 109.857 114.554 0.271 0.000 2.964 194 T HA 0.184 4.534 4.350 0.000 0.000 0.250 194 T C 0.698 175.449 174.700 0.084 0.000 0.982 194 T CA -0.235 61.968 62.100 0.172 0.000 0.959 194 T CB -0.124 68.824 68.868 0.134 0.000 1.141 194 T HN 0.039 nan 8.240 nan 0.000 0.494 195 K N 1.918 122.354 120.400 0.061 0.000 2.347 195 K HA 0.445 4.765 4.320 0.000 0.000 0.262 195 K C 0.606 177.143 176.600 -0.105 0.000 1.052 195 K CA -0.628 55.487 56.287 -0.286 0.000 0.946 195 K CB 1.445 33.374 32.500 -0.952 0.000 1.220 195 K HN 0.014 nan 8.250 nan 0.000 0.450 196 R N 0.610 121.093 120.500 -0.029 0.000 2.280 196 R HA -0.065 4.275 4.340 0.000 0.000 0.207 196 R C 1.363 177.705 176.300 0.071 0.000 1.043 196 R CA 1.284 57.405 56.100 0.035 0.000 1.006 196 R CB -0.011 30.301 30.300 0.020 0.000 0.885 196 R HN 0.635 nan 8.270 nan 0.000 0.467 197 T N -2.956 111.661 114.554 0.107 0.000 3.086 197 T HA 0.103 4.453 4.350 0.000 0.000 0.250 197 T C 0.518 175.412 174.700 0.324 0.000 1.074 197 T CA -0.084 62.127 62.100 0.185 0.000 0.988 197 T CB -0.073 68.896 68.868 0.168 0.000 0.988 197 T HN 0.210 nan 8.240 nan 0.000 0.530 198 H N 0.595 119.695 119.070 0.050 0.000 2.499 198 H HA 0.528 5.084 4.556 0.000 0.000 0.340 198 H C -0.093 175.376 175.328 0.236 0.000 1.148 198 H CA -1.429 54.691 56.048 0.120 0.000 1.215 198 H CB 1.302 31.036 29.762 -0.047 0.000 1.529 198 H HN 0.082 nan 8.280 nan 0.000 0.510 199 M N 0.967 120.866 119.600 0.497 0.000 2.649 199 M HA 0.656 5.136 4.480 0.000 0.000 0.294 199 M C -0.082 176.445 176.300 0.378 0.000 1.206 199 M CA -0.797 54.693 55.300 0.316 0.000 0.928 199 M CB 1.570 34.259 32.600 0.149 0.000 1.571 199 M HN 0.725 nan 8.290 nan 0.000 0.501 200 A N 0.313 123.263 122.820 0.217 0.000 2.604 200 A HA 0.652 4.972 4.320 0.000 0.000 0.295 200 A C -1.246 176.399 177.584 0.103 0.000 1.067 200 A CA -0.695 51.462 52.037 0.199 0.000 0.683 200 A CB 1.013 20.135 19.000 0.202 0.000 1.281 200 A HN 0.482 nan 8.150 nan 0.000 0.407 201 V N 3.390 123.345 119.914 0.068 0.000 2.637 201 V HA 0.376 4.496 4.120 0.000 0.000 0.296 201 V C 0.101 176.228 176.094 0.054 0.000 1.046 201 V CA 0.343 62.631 62.300 -0.020 0.000 1.066 201 V CB 0.793 32.446 31.823 -0.284 0.000 0.968 201 V HN 0.888 nan 8.190 nan 0.000 0.483 202 H N 6.153 125.192 119.070 -0.053 0.000 3.087 202 H HA 0.287 4.843 4.556 -0.000 0.000 0.348 202 H C -2.417 172.892 175.328 -0.032 0.000 1.092 202 H CA -1.398 54.630 56.048 -0.034 0.000 1.285 202 H CB 3.000 32.746 29.762 -0.027 0.000 1.875 202 H HN 0.288 nan 8.280 nan 0.000 0.512 203 P HA -0.107 nan 4.420 nan 0.000 0.217 203 P C 1.235 178.612 177.300 0.129 0.000 1.148 203 P CA 1.130 64.238 63.100 0.013 0.000 0.828 203 P CB 0.290 31.950 31.700 -0.068 0.000 0.783 204 M N -1.643 118.159 119.600 0.337 0.000 2.431 204 M HA 0.249 4.729 4.480 0.000 0.000 0.237 204 M C 1.215 177.560 176.300 0.075 0.000 1.130 204 M CA -0.357 55.050 55.300 0.180 0.000 1.002 204 M CB -1.211 31.486 32.600 0.162 0.000 1.524 204 M HN -0.212 nan 8.290 nan 0.000 0.482 205 G N 0.682 109.536 108.800 0.091 0.000 2.516 205 G HA2 0.283 4.244 3.960 0.000 0.000 0.276 205 G HA3 0.283 4.244 3.960 0.000 0.000 0.276 205 G C -0.413 174.493 174.900 0.010 0.000 1.390 205 G CA -0.482 44.630 45.100 0.020 0.000 1.050 205 G HN 0.151 nan 8.290 nan 0.000 0.519 206 K N 1.406 121.803 120.400 -0.005 0.000 2.312 206 K HA 0.367 4.687 4.320 0.000 0.000 0.287 206 K C -2.293 174.307 176.600 -0.000 0.000 1.062 206 K CA -1.746 54.535 56.287 -0.009 0.000 0.934 206 K CB 1.144 33.630 32.500 -0.024 0.000 1.027 206 K HN 0.078 nan 8.250 nan 0.000 0.478 207 P HA 0.050 nan 4.420 nan 0.000 0.265 207 P C -1.264 176.047 177.300 0.019 0.000 1.187 207 P CA 0.085 63.194 63.100 0.016 0.000 0.766 207 P CB 0.799 32.507 31.700 0.013 0.000 0.820 208 A N 2.393 125.245 122.820 0.052 0.000 2.517 208 A HA 0.608 4.928 4.320 0.000 0.000 0.297 208 A C -1.504 176.185 177.584 0.175 0.000 1.050 208 A CA -0.461 51.627 52.037 0.085 0.000 0.694 208 A CB 1.271 20.289 19.000 0.031 0.000 1.277 208 A HN 0.263 nan 8.150 nan 0.000 0.400 209 V N 1.769 121.742 119.914 0.099 0.000 2.577 209 V HA 0.696 4.817 4.120 0.000 0.000 0.303 209 V C -0.351 175.698 176.094 -0.076 0.000 1.042 209 V CA -0.344 61.942 62.300 -0.023 0.000 0.872 209 V CB 2.051 33.804 31.823 -0.116 0.000 0.998 209 V HN 0.954 nan 8.190 nan 0.000 0.423 210 T N 3.642 118.148 114.554 -0.080 0.000 2.824 210 T HA 0.588 4.938 4.350 0.000 0.000 0.282 210 T C -0.768 173.842 174.700 -0.150 0.000 0.993 210 T CA -0.508 61.564 62.100 -0.046 0.000 0.967 210 T CB 0.937 69.933 68.868 0.213 0.000 0.960 210 T HN 0.725 nan 8.240 nan 0.000 0.441 211 H N 1.549 120.697 119.070 0.129 0.000 2.463 211 H HA 0.606 5.163 4.556 0.000 0.000 0.332 211 H C -0.795 174.627 175.328 0.157 0.000 1.127 211 H CA -0.736 55.360 56.048 0.080 0.000 1.238 211 H CB 1.093 30.860 29.762 0.009 0.000 1.478 211 H HN 0.738 nan 8.280 nan 0.000 0.499 212 Y N -0.561 119.816 120.300 0.128 0.000 2.534 212 Y HA 0.613 5.163 4.550 0.000 0.000 0.345 212 Y C -1.112 174.802 175.900 0.022 0.000 1.031 212 Y CA -1.454 56.682 58.100 0.060 0.000 1.022 212 Y CB 1.421 39.898 38.460 0.027 0.000 1.292 212 Y HN 0.626 nan 8.280 nan 0.000 0.459 213 R N 2.918 123.477 120.500 0.098 0.000 2.795 213 R HA 0.715 5.055 4.340 0.000 0.000 0.275 213 R C -1.547 174.760 176.300 0.011 0.000 0.981 213 R CA -0.996 55.101 56.100 -0.006 0.000 0.917 213 R CB 2.350 32.627 30.300 -0.038 0.000 1.202 213 R HN 0.823 nan 8.270 nan 0.000 0.469 214 I N 2.996 123.524 120.570 -0.069 0.000 2.337 214 I HA 0.066 4.236 4.170 0.000 0.000 0.291 214 I C 1.208 177.197 176.117 -0.214 0.000 1.046 214 I CA -0.523 60.665 61.300 -0.187 0.000 1.324 214 I CB 1.249 39.058 38.000 -0.318 0.000 1.409 214 I HN 0.554 nan 8.210 nan 0.000 0.494 215 M N 3.845 123.320 119.600 -0.208 0.000 2.287 215 M HA 0.131 4.612 4.480 0.000 0.000 0.266 215 M C 0.609 176.756 176.300 -0.255 0.000 1.079 215 M CA 1.163 56.359 55.300 -0.173 0.000 1.146 215 M CB -0.535 32.000 32.600 -0.109 0.000 1.374 215 M HN 0.571 nan 8.290 nan 0.000 0.435 216 E N -0.576 119.364 120.200 -0.434 0.000 2.381 216 E HA 0.232 4.582 4.350 0.000 0.000 0.286 216 E C -1.514 174.544 176.600 -0.903 0.000 0.960 216 E CA -0.286 55.783 56.400 -0.552 0.000 0.793 216 E CB 1.401 30.811 29.700 -0.484 0.000 1.225 216 E HN 0.242 nan 8.360 nan 0.000 0.420 217 H N 2.925 121.607 119.070 -0.648 0.000 2.525 217 H HA 0.417 4.973 4.556 0.000 0.000 0.339 217 H C -0.608 173.987 175.328 -1.223 0.000 1.109 217 H CA 0.187 55.751 56.048 -0.807 0.000 1.352 217 H CB 0.771 30.218 29.762 -0.524 0.000 1.461 217 H HN 0.246 nan 8.280 nan 0.000 0.533 218 F N -0.172 119.440 119.950 -0.564 0.000 2.671 218 F HA 0.353 4.880 4.527 0.000 0.000 0.373 218 F C 1.808 177.279 175.800 -0.548 0.000 1.122 218 F CA -1.112 56.489 58.000 -0.665 0.000 1.082 218 F CB 1.105 40.009 39.000 -0.160 0.000 1.399 218 F HN 0.371 nan 8.300 nan 0.000 0.509 219 R N 0.147 120.729 120.500 0.138 0.000 2.062 219 R HA -0.060 4.280 4.340 0.000 0.000 0.231 219 R C 0.685 177.084 176.300 0.165 0.000 1.136 219 R CA 2.070 58.310 56.100 0.232 0.000 0.948 219 R CB -0.192 30.271 30.300 0.271 0.000 0.845 219 R HN 0.524 nan 8.270 nan 0.000 0.430 220 V N -2.778 117.230 119.914 0.158 0.000 3.070 220 V HA 0.445 4.565 4.120 0.000 0.000 0.355 220 V C -0.757 175.172 176.094 -0.275 0.000 1.400 220 V CA -0.827 61.463 62.300 -0.018 0.000 1.170 220 V CB 0.105 31.872 31.823 -0.093 0.000 1.169 220 V HN 0.167 nan 8.190 nan 0.000 0.554 221 H N -0.269 118.913 119.070 0.186 0.000 2.977 221 H HA 0.758 5.314 4.556 0.000 0.000 0.350 221 H C -1.038 174.356 175.328 0.110 0.000 1.238 221 H CA -0.235 55.923 56.048 0.184 0.000 1.124 221 H CB 2.584 32.502 29.762 0.259 0.000 1.866 221 H HN 0.289 nan 8.280 nan 0.000 0.550 222 T N 1.318 115.968 114.554 0.160 0.000 2.952 222 T HA 0.254 4.605 4.350 0.000 0.000 0.305 222 T C -0.169 174.465 174.700 -0.111 0.000 1.064 222 T CA -0.804 61.199 62.100 -0.162 0.000 1.008 222 T CB 2.263 70.974 68.868 -0.261 0.000 1.078 222 T HN 0.398 nan 8.240 nan 0.000 0.459 223 R N 3.265 123.569 120.500 -0.326 0.000 2.234 223 R HA 0.603 4.943 4.340 0.000 0.000 0.324 223 R C -0.954 175.256 176.300 -0.149 0.000 1.054 223 R CA -0.390 55.626 56.100 -0.141 0.000 0.912 223 R CB 0.206 30.399 30.300 -0.178 0.000 1.030 223 R HN 0.551 nan 8.270 nan 0.000 0.455 224 L N 3.791 124.988 121.223 -0.043 0.000 2.333 224 L HA 0.600 4.940 4.340 0.000 0.000 0.269 224 L C -0.081 176.819 176.870 0.050 0.000 1.010 224 L CA -1.107 53.730 54.840 -0.005 0.000 0.818 224 L CB 2.039 44.111 42.059 0.021 0.000 1.306 224 L HN 0.555 nan 8.230 nan 0.000 0.430 225 R N 1.622 122.163 120.500 0.069 0.000 2.437 225 R HA 0.749 5.089 4.340 0.000 0.000 0.310 225 R C -1.690 174.699 176.300 0.149 0.000 0.955 225 R CA -0.520 55.642 56.100 0.103 0.000 0.851 225 R CB 1.256 31.596 30.300 0.067 0.000 1.161 225 R HN 0.446 nan 8.270 nan 0.000 0.446 226 L N 3.117 124.459 121.223 0.198 0.000 2.341 226 L HA 0.644 4.984 4.340 0.000 0.000 0.267 226 L C -0.256 176.771 176.870 0.262 0.000 1.009 226 L CA -0.671 54.306 54.840 0.228 0.000 0.819 226 L CB 2.135 44.310 42.059 0.193 0.000 1.323 226 L HN 0.511 nan 8.230 nan 0.000 0.425 227 R N 1.361 122.003 120.500 0.236 0.000 2.621 227 R HA 0.664 5.004 4.340 0.000 0.000 0.292 227 R C -1.543 174.873 176.300 0.193 0.000 0.969 227 R CA -1.016 55.225 56.100 0.235 0.000 0.887 227 R CB 2.063 32.480 30.300 0.195 0.000 1.180 227 R HN 0.238 nan 8.270 nan 0.000 0.450 228 L N 2.284 123.614 121.223 0.177 0.000 2.334 228 L HA 0.251 4.591 4.340 0.000 0.000 0.277 228 L C 1.132 178.050 176.870 0.080 0.000 1.075 228 L CA 0.407 55.299 54.840 0.087 0.000 0.804 228 L CB 1.311 43.425 42.059 0.091 0.000 1.174 228 L HN 0.723 nan 8.230 nan 0.000 0.438 229 E N 0.276 120.494 120.200 0.030 0.000 2.340 229 E HA 0.068 4.418 4.350 0.000 0.000 0.198 229 E C -0.090 176.526 176.600 0.025 0.000 0.961 229 E CA 0.452 56.878 56.400 0.043 0.000 0.905 229 E CB 0.623 30.347 29.700 0.040 0.000 0.884 229 E HN 0.792 nan 8.360 nan 0.000 0.491 230 T N -2.979 111.580 114.554 0.008 0.000 2.864 230 T HA 0.611 4.961 4.350 0.000 0.000 0.289 230 T C 0.339 175.033 174.700 -0.009 0.000 1.082 230 T CA -0.762 61.339 62.100 0.002 0.000 1.009 230 T CB 1.991 70.856 68.868 -0.006 0.000 1.234 230 T HN -0.035 nan 8.240 nan 0.000 0.526 231 G N 0.782 109.576 108.800 -0.010 0.000 4.885 231 G HA2 0.371 4.332 3.960 0.000 0.000 0.263 231 G HA3 0.371 4.332 3.960 0.000 0.000 0.263 231 G C 0.149 175.027 174.900 -0.036 0.000 1.168 231 G CA -0.674 44.420 45.100 -0.011 0.000 0.906 231 G HN 0.476 nan 8.290 nan 0.000 0.575 232 R N 0.224 120.679 120.500 -0.075 0.000 2.801 232 R HA 0.228 4.568 4.340 0.000 0.000 0.273 232 R C 0.390 176.631 176.300 -0.099 0.000 1.080 232 R CA -0.174 55.872 56.100 -0.089 0.000 1.197 232 R CB -0.188 30.042 30.300 -0.116 0.000 1.109 232 R HN 0.149 nan 8.270 nan 0.000 0.535 233 T N 2.279 116.768 114.554 -0.108 0.000 2.867 233 T HA 0.004 4.354 4.350 0.000 0.000 0.297 233 T C 0.391 175.031 174.700 -0.100 0.000 0.989 233 T CA 0.426 62.440 62.100 -0.143 0.000 1.159 233 T CB -0.345 68.381 68.868 -0.237 0.000 0.928 233 T HN 0.615 nan 8.240 nan 0.000 0.538 234 H N 0.115 119.142 119.070 -0.072 0.000 2.861 234 H HA -0.245 4.312 4.556 0.001 0.000 0.289 234 H C 1.722 176.907 175.328 -0.239 0.000 1.176 234 H CA 0.585 56.570 56.048 -0.105 0.000 1.146 234 H CB -0.771 28.976 29.762 -0.026 0.000 1.330 234 H HN 0.720 nan 8.280 nan 0.000 0.379 235 Q N 0.954 120.665 119.800 -0.149 0.000 2.014 235 Q HA -0.169 4.171 4.340 0.000 0.000 0.207 235 Q C 2.202 177.982 176.000 -0.366 0.000 0.993 235 Q CA 2.201 57.801 55.803 -0.338 0.000 0.850 235 Q CB -0.003 28.546 28.738 -0.315 0.000 0.916 235 Q HN 0.729 nan 8.270 nan 0.000 0.417 236 I N 0.057 120.470 120.570 -0.262 0.000 2.179 236 I HA -0.299 3.871 4.170 0.000 0.000 0.242 236 I C 2.559 178.577 176.117 -0.165 0.000 1.088 236 I CA 1.320 62.504 61.300 -0.193 0.000 1.357 236 I CB -0.227 37.628 38.000 -0.241 0.000 1.051 236 I HN 0.212 nan 8.210 nan 0.000 0.409 237 R N -0.006 120.372 120.500 -0.203 0.000 2.091 237 R HA -0.130 4.210 4.340 0.000 0.000 0.238 237 R C 2.258 178.299 176.300 -0.431 0.000 1.136 237 R CA 1.266 57.217 56.100 -0.248 0.000 0.959 237 R CB -0.512 29.644 30.300 -0.240 0.000 0.856 237 R HN 0.210 nan 8.270 nan 0.000 0.437 238 V N 0.089 119.681 119.914 -0.537 0.000 2.307 238 V HA -0.222 3.898 4.120 0.000 0.000 0.245 238 V C 2.053 178.079 176.094 -0.114 0.000 1.045 238 V CA 1.771 63.775 62.300 -0.493 0.000 1.024 238 V CB -0.563 31.030 31.823 -0.384 0.000 0.651 238 V HN 0.314 nan 8.190 nan 0.000 0.449 239 H N -0.808 118.174 119.070 -0.147 0.000 2.353 239 H HA -0.058 4.498 4.556 -0.000 0.000 0.300 239 H C 2.263 177.566 175.328 -0.041 0.000 1.090 239 H CA 1.466 57.477 56.048 -0.062 0.000 1.327 239 H CB -0.255 29.463 29.762 -0.074 0.000 1.383 239 H HN 0.224 nan 8.280 nan 0.000 0.508 240 M N -0.327 119.289 119.600 0.026 0.000 2.175 240 M HA 0.002 4.482 4.480 0.000 0.000 0.264 240 M C 2.535 178.837 176.300 0.002 0.000 1.063 240 M CA 1.109 56.390 55.300 -0.032 0.000 1.119 240 M CB -1.067 31.501 32.600 -0.054 0.000 1.377 240 M HN 0.243 nan 8.290 nan 0.000 0.415 241 A N -0.773 122.047 122.820 -0.001 0.000 1.933 241 A HA -0.231 4.089 4.320 0.000 0.000 0.218 241 A C 2.015 179.629 177.584 0.049 0.000 1.175 241 A CA 2.207 54.262 52.037 0.030 0.000 0.628 241 A CB -1.137 17.898 19.000 0.058 0.000 0.814 241 A HN 0.601 nan 8.150 nan 0.000 0.444 242 H N 0.788 119.854 119.070 -0.007 0.000 2.387 242 H HA -0.053 4.503 4.556 0.000 0.000 0.299 242 H C 1.508 176.827 175.328 -0.014 0.000 1.090 242 H CA 1.748 57.801 56.048 0.008 0.000 1.332 242 H CB -0.314 29.468 29.762 0.033 0.000 1.386 242 H HN 0.563 nan 8.280 nan 0.000 0.516 243 I N -1.180 119.333 120.570 -0.096 0.000 3.749 243 I HA 0.171 4.341 4.170 0.000 0.000 0.314 243 I C 0.429 176.439 176.117 -0.179 0.000 1.267 243 I CA 0.727 61.947 61.300 -0.133 0.000 1.169 243 I CB -0.457 37.541 38.000 -0.004 0.000 1.009 243 I HN 0.392 nan 8.210 nan 0.000 0.444 244 T N -1.975 112.439 114.554 -0.234 0.000 5.043 244 T HA -0.255 4.095 4.350 0.000 0.000 0.285 244 T C -0.090 174.247 174.700 -0.606 0.000 1.739 244 T CA 1.264 63.146 62.100 -0.362 0.000 3.014 244 T CB -2.995 65.652 68.868 -0.369 0.000 1.463 244 T HN 0.750 nan 8.240 nan 0.000 1.007 245 H N 1.002 120.042 119.070 -0.051 0.000 2.535 245 H HA 0.367 4.923 4.556 0.000 0.000 0.232 245 H C -2.685 172.624 175.328 -0.032 0.000 1.405 245 H CA -1.305 54.713 56.048 -0.049 0.000 1.224 245 H CB 1.137 30.844 29.762 -0.092 0.000 1.763 245 H HN 0.452 nan 8.280 nan 0.000 0.529 246 P HA 0.011 nan 4.420 nan 0.000 0.269 246 P C 0.496 177.849 177.300 0.088 0.000 1.215 246 P CA -0.216 62.924 63.100 0.067 0.000 0.780 246 P CB 1.640 33.390 31.700 0.083 0.000 0.898 247 L N 1.608 122.881 121.223 0.082 0.000 2.380 247 L HA 0.131 4.471 4.340 0.000 0.000 0.273 247 L C 0.727 177.666 176.870 0.115 0.000 1.138 247 L CA -0.853 54.042 54.840 0.092 0.000 0.832 247 L CB 0.361 42.470 42.059 0.083 0.000 1.124 247 L HN 0.151 nan 8.230 nan 0.000 0.454 248 V N 3.214 123.193 119.914 0.109 0.000 2.644 248 V HA 0.015 4.135 4.120 0.000 0.000 0.305 248 V C 1.316 177.516 176.094 0.177 0.000 1.053 248 V CA 1.684 64.043 62.300 0.099 0.000 1.186 248 V CB 0.316 32.111 31.823 -0.048 0.000 0.895 248 V HN 1.163 nan 8.190 nan 0.000 0.490 249 G N 3.530 112.451 108.800 0.201 0.000 2.205 249 G HA2 -0.239 3.721 3.960 0.000 0.000 0.261 249 G HA3 -0.239 3.721 3.960 0.000 0.000 0.261 249 G C 0.209 175.198 174.900 0.148 0.000 0.980 249 G CA 0.206 45.461 45.100 0.258 0.000 0.632 249 G HN 0.795 nan 8.290 nan 0.000 0.533 250 D N 1.577 122.051 120.400 0.123 0.000 2.412 250 D HA 0.251 4.891 4.640 0.000 0.000 0.257 250 D C -0.218 176.089 176.300 0.011 0.000 1.217 250 D CA -0.941 53.103 54.000 0.073 0.000 0.897 250 D CB 1.299 42.166 40.800 0.113 0.000 1.132 250 D HN 0.245 nan 8.370 nan 0.000 0.493 251 P HA -0.052 nan 4.420 nan 0.000 0.236 251 P C 1.169 178.372 177.300 -0.162 0.000 1.177 251 P CA 0.211 63.266 63.100 -0.075 0.000 0.773 251 P CB 0.727 32.383 31.700 -0.073 0.000 0.878 252 V N -1.768 117.968 119.914 -0.295 0.000 2.690 252 V HA 0.002 4.122 4.120 0.000 0.000 0.240 252 V C 1.531 177.247 176.094 -0.631 0.000 1.078 252 V CA 1.095 63.005 62.300 -0.650 0.000 1.102 252 V CB -0.934 30.205 31.823 -1.141 0.000 0.800 252 V HN -0.102 nan 8.190 nan 0.000 0.479 253 Y N 1.054 121.273 120.300 -0.135 0.000 2.532 253 Y HA 0.546 5.096 4.550 -0.000 0.000 0.283 253 Y C 1.532 177.422 175.900 -0.016 0.000 1.181 253 Y CA 0.305 58.366 58.100 -0.064 0.000 1.256 253 Y CB 0.216 38.644 38.460 -0.053 0.000 1.112 253 Y HN 0.321 nan 8.280 nan 0.000 0.521 254 G N -0.386 108.452 108.800 0.064 0.000 2.141 254 G HA2 -0.212 3.749 3.960 0.000 0.000 0.195 254 G HA3 -0.212 3.749 3.960 0.000 0.000 0.195 254 G C 1.105 176.043 174.900 0.063 0.000 1.012 254 G CA 0.005 45.139 45.100 0.057 0.000 0.696 254 G HN 0.621 nan 8.290 nan 0.000 0.508 255 G N -0.561 108.281 108.800 0.070 0.000 2.956 255 G HA2 0.276 4.236 3.960 0.000 0.000 0.207 255 G HA3 0.276 4.236 3.960 0.000 0.000 0.207 255 G C 0.778 175.729 174.900 0.085 0.000 1.162 255 G CA 0.603 45.756 45.100 0.089 0.000 0.796 255 G HN 0.552 nan 8.290 nan 0.000 0.527 256 R N 0.992 121.527 120.500 0.059 0.000 2.748 256 R HA 0.257 4.597 4.340 0.000 0.000 0.283 256 R C -2.119 174.201 176.300 0.033 0.000 1.507 256 R CA -1.050 55.081 56.100 0.051 0.000 1.666 256 R CB 0.890 31.215 30.300 0.041 0.000 1.237 256 R HN 0.166 nan 8.270 nan 0.000 0.633 257 P HA 0.204 nan 4.420 nan 0.000 0.277 257 P C -0.618 176.683 177.300 0.003 0.000 1.271 257 P CA -0.629 62.480 63.100 0.014 0.000 0.795 257 P CB 0.857 32.562 31.700 0.008 0.000 1.101 258 R N 0.790 121.282 120.500 -0.012 0.000 2.640 258 R HA 0.133 4.474 4.340 0.000 0.000 0.270 258 R C -1.562 174.708 176.300 -0.049 0.000 1.024 258 R CA -0.675 55.409 56.100 -0.028 0.000 1.085 258 R CB -0.479 29.804 30.300 -0.028 0.000 0.963 258 R HN 0.465 nan 8.270 nan 0.000 0.426 259 P HA 0.079 nan 4.420 nan 0.000 0.270 259 P C -2.494 174.712 177.300 -0.157 0.000 1.223 259 P CA -1.043 61.954 63.100 -0.172 0.000 0.785 259 P CB -0.211 31.344 31.700 -0.242 0.000 0.923 260 P HA 0.111 nan 4.420 nan 0.000 0.267 260 P C -0.241 177.020 177.300 -0.065 0.000 1.200 260 P CA 0.179 63.220 63.100 -0.098 0.000 0.772 260 P CB 0.240 31.917 31.700 -0.039 0.000 0.855 261 K N 1.452 121.842 120.400 -0.017 0.000 2.489 261 K HA 0.278 4.598 4.320 0.000 0.000 0.278 261 K C 1.384 178.006 176.600 0.036 0.000 1.000 261 K CA 1.074 57.364 56.287 0.005 0.000 1.012 261 K CB -0.423 32.087 32.500 0.016 0.000 0.903 261 K HN 0.792 nan 8.250 nan 0.000 0.485 262 G N 1.256 110.079 108.800 0.038 0.000 2.184 262 G HA2 -0.340 3.620 3.960 0.000 0.000 0.264 262 G HA3 -0.340 3.620 3.960 0.000 0.000 0.264 262 G C 0.289 175.247 174.900 0.097 0.000 0.975 262 G CA 0.118 45.259 45.100 0.068 0.000 0.642 262 G HN 0.877 nan 8.290 nan 0.000 0.536 263 A N 0.435 123.298 122.820 0.071 0.000 2.531 263 A HA 0.592 4.912 4.320 0.000 0.000 0.236 263 A C 1.247 178.912 177.584 0.134 0.000 1.062 263 A CA 1.090 53.202 52.037 0.125 0.000 0.760 263 A CB 0.168 19.061 19.000 -0.179 0.000 0.995 263 A HN 2.107 nan 8.150 nan 0.000 0.501 264 S N 1.488 117.322 115.700 0.223 0.000 2.589 264 S HA 0.087 4.557 4.470 0.000 0.000 0.265 264 S C 0.771 175.445 174.600 0.124 0.000 1.342 264 S CA 0.466 58.757 58.200 0.152 0.000 1.005 264 S CB 0.423 63.710 63.200 0.146 0.000 0.909 264 S HN 0.719 nan 8.310 nan 0.000 0.555 265 E N 1.249 121.498 120.200 0.081 0.000 2.085 265 E HA -0.185 4.165 4.350 0.000 0.000 0.194 265 E C 2.376 179.023 176.600 0.079 0.000 0.994 265 E CA 1.393 57.830 56.400 0.061 0.000 0.801 265 E CB -0.533 29.193 29.700 0.044 0.000 0.743 265 E HN 0.820 nan 8.360 nan 0.000 0.453 266 A N 1.194 124.069 122.820 0.092 0.000 1.902 266 A HA -0.189 4.131 4.320 0.000 0.000 0.217 266 A C 1.982 179.660 177.584 0.157 0.000 1.181 266 A CA 1.033 53.125 52.037 0.091 0.000 0.623 266 A CB -0.595 18.442 19.000 0.061 0.000 0.818 266 A HN 0.295 nan 8.150 nan 0.000 0.443 267 F N 0.712 120.655 119.950 -0.012 0.000 2.113 267 F HA -0.089 4.438 4.527 0.000 0.000 0.297 267 F C 2.008 177.798 175.800 -0.017 0.000 1.103 267 F CA 0.957 58.940 58.000 -0.028 0.000 1.248 267 F CB -0.793 38.198 39.000 -0.016 0.000 0.999 267 F HN 0.183 nan 8.300 nan 0.000 0.475 268 I N -0.650 119.963 120.570 0.073 0.000 2.163 268 I HA -0.345 3.825 4.170 0.000 0.000 0.243 268 I C 2.792 178.918 176.117 0.015 0.000 1.085 268 I CA 1.683 62.956 61.300 -0.046 0.000 1.347 268 I CB -0.712 37.267 38.000 -0.035 0.000 1.044 268 I HN 0.157 nan 8.210 nan 0.000 0.408 269 S N -0.092 115.640 115.700 0.054 0.000 2.355 269 S HA -0.186 4.284 4.470 0.000 0.000 0.222 269 S C 2.097 176.740 174.600 0.072 0.000 1.031 269 S CA 2.190 60.421 58.200 0.052 0.000 0.993 269 S CB -0.346 62.883 63.200 0.049 0.000 0.859 269 S HN 0.417 nan 8.310 nan 0.000 0.453 270 T N 2.774 117.389 114.554 0.102 0.000 2.720 270 T HA -0.014 4.337 4.350 0.000 0.000 0.268 270 T C 1.736 176.520 174.700 0.139 0.000 1.037 270 T CA 1.486 63.657 62.100 0.118 0.000 1.144 270 T CB -0.420 68.512 68.868 0.107 0.000 0.864 270 T HN 0.299 nan 8.240 nan 0.000 0.444 271 L N 0.318 121.611 121.223 0.116 0.000 2.046 271 L HA -0.077 4.263 4.340 0.000 0.000 0.208 271 L C 2.855 179.780 176.870 0.092 0.000 1.077 271 L CA 1.352 56.239 54.840 0.079 0.000 0.747 271 L CB -0.415 41.631 42.059 -0.022 0.000 0.896 271 L HN 0.167 nan 8.230 nan 0.000 0.432 272 R N 0.630 121.164 120.500 0.057 0.000 2.103 272 R HA -0.202 4.138 4.340 0.000 0.000 0.242 272 R C 2.110 178.446 176.300 0.060 0.000 1.142 272 R CA 1.671 57.799 56.100 0.046 0.000 0.960 272 R CB -0.013 30.303 30.300 0.026 0.000 0.858 272 R HN 0.249 nan 8.270 nan 0.000 0.439 273 K N -0.850 119.595 120.400 0.075 0.000 2.418 273 K HA -0.052 4.268 4.320 0.000 0.000 0.195 273 K C -0.048 176.589 176.600 0.062 0.000 1.035 273 K CA 0.015 56.335 56.287 0.055 0.000 1.003 273 K CB 0.126 32.654 32.500 0.047 0.000 0.793 273 K HN 0.072 nan 8.250 nan 0.000 0.494 274 F N 3.616 123.564 119.950 -0.002 0.000 2.464 274 F HA -0.003 4.524 4.527 0.000 0.000 0.353 274 F C 0.196 175.995 175.800 -0.002 0.000 1.191 274 F CA -0.759 57.240 58.000 -0.003 0.000 1.147 274 F CB 0.225 39.222 39.000 -0.005 0.000 1.294 274 F HN 0.038 nan 8.300 nan 0.000 0.583 275 D N 5.213 125.470 120.400 -0.238 0.000 2.772 275 D HA 0.133 4.773 4.640 0.000 0.000 0.272 275 D C -0.170 176.035 176.300 -0.158 0.000 1.314 275 D CA -0.411 53.520 54.000 -0.116 0.000 0.835 275 D CB -0.027 40.721 40.800 -0.087 0.000 1.080 275 D HN 0.603 nan 8.370 nan 0.000 0.482 276 R N -1.167 119.207 120.500 -0.210 0.000 2.764 276 R HA 0.332 4.672 4.340 0.000 0.000 0.270 276 R C -0.513 175.848 176.300 0.102 0.000 1.014 276 R CA -1.004 55.038 56.100 -0.098 0.000 0.904 276 R CB 0.714 30.912 30.300 -0.170 0.000 1.236 276 R HN -0.079 nan 8.270 nan 0.000 0.466 277 Q N 0.954 120.821 119.800 0.111 0.000 2.286 277 Q HA 0.111 4.451 4.340 0.000 0.000 0.290 277 Q C -0.410 175.781 176.000 0.318 0.000 1.049 277 Q CA 0.483 56.397 55.803 0.185 0.000 0.923 277 Q CB 0.701 29.499 28.738 0.101 0.000 1.183 277 Q HN 0.647 nan 8.270 nan 0.000 0.383 278 A N 4.832 127.867 122.820 0.358 0.000 2.981 278 A HA 0.384 4.705 4.320 0.000 0.000 0.280 278 A C -0.659 177.053 177.584 0.213 0.000 1.743 278 A CA -0.450 51.776 52.037 0.316 0.000 1.430 278 A CB -0.545 18.434 19.000 -0.036 0.000 1.085 278 A HN 0.592 nan 8.150 nan 0.000 0.597 279 L N 1.633 123.004 121.223 0.247 0.000 2.464 279 L HA 0.637 4.977 4.340 0.000 0.000 0.266 279 L C -1.189 175.869 176.870 0.313 0.000 0.965 279 L CA -0.351 54.630 54.840 0.235 0.000 0.833 279 L CB 2.050 44.206 42.059 0.162 0.000 1.296 279 L HN 0.614 nan 8.230 nan 0.000 0.405 280 H N 3.623 122.825 119.070 0.220 0.000 2.877 280 H HA 0.767 5.324 4.556 0.000 0.000 0.347 280 H C -1.030 174.374 175.328 0.127 0.000 1.042 280 H CA -0.134 56.014 56.048 0.166 0.000 1.276 280 H CB 1.933 31.765 29.762 0.116 0.000 1.681 280 H HN 0.805 nan 8.280 nan 0.000 0.521 281 A N 4.178 126.704 122.820 -0.491 0.000 2.437 281 A HA 0.238 4.558 4.320 0.000 0.000 0.303 281 A C 1.093 178.175 177.584 -0.836 0.000 1.324 281 A CA 0.415 51.974 52.037 -0.798 0.000 0.983 281 A CB -0.246 18.430 19.000 -0.540 0.000 1.142 281 A HN 0.889 nan 8.150 nan 0.000 0.541 282 T N 2.110 116.319 114.554 -0.576 0.000 3.044 282 T HA 0.240 4.590 4.350 0.000 0.000 0.255 282 T C 0.577 175.163 174.700 -0.189 0.000 1.073 282 T CA 0.742 62.688 62.100 -0.255 0.000 1.125 282 T CB -0.293 68.600 68.868 0.041 0.000 0.908 282 T HN 0.649 nan 8.240 nan 0.000 0.480 283 M N 1.335 120.754 119.600 -0.301 0.000 2.413 283 M HA 0.442 4.922 4.480 0.000 0.000 0.287 283 M C -2.416 173.721 176.300 -0.272 0.000 1.186 283 M CA -0.697 54.376 55.300 -0.379 0.000 0.927 283 M CB 2.092 34.435 32.600 -0.428 0.000 1.715 283 M HN 0.017 nan 8.290 nan 0.000 0.478 284 L N 3.724 124.840 121.223 -0.177 0.000 2.386 284 L HA 0.669 5.010 4.340 0.000 0.000 0.271 284 L C -0.555 176.300 176.870 -0.025 0.000 0.993 284 L CA -0.642 54.164 54.840 -0.056 0.000 0.819 284 L CB 2.430 44.526 42.059 0.063 0.000 1.294 284 L HN 0.728 nan 8.230 nan 0.000 0.414 285 R N 3.595 124.052 120.500 -0.071 0.000 2.574 285 R HA 0.825 5.165 4.340 0.000 0.000 0.288 285 R C -1.895 174.326 176.300 -0.132 0.000 1.004 285 R CA -0.557 55.459 56.100 -0.139 0.000 0.895 285 R CB 1.964 32.152 30.300 -0.186 0.000 1.191 285 R HN 0.543 nan 8.270 nan 0.000 0.444 286 L N 0.012 121.133 121.223 -0.171 0.000 2.671 286 L HA 0.531 4.871 4.340 0.000 0.000 0.259 286 L C -1.705 175.010 176.870 -0.259 0.000 1.021 286 L CA -1.109 53.635 54.840 -0.160 0.000 0.871 286 L CB 0.677 42.752 42.059 0.026 0.000 1.472 286 L HN 0.332 nan 8.230 nan 0.000 0.410 287 Y N 0.545 120.869 120.300 0.039 0.000 2.365 287 Y HA 0.358 4.908 4.550 0.000 0.000 0.340 287 Y C 0.838 176.803 175.900 0.110 0.000 1.016 287 Y CA 0.031 58.167 58.100 0.059 0.000 1.196 287 Y CB 0.186 38.671 38.460 0.042 0.000 1.167 287 Y HN 0.580 nan 8.280 nan 0.000 0.509 288 H N 6.682 125.865 119.070 0.187 0.000 3.094 288 H HA -0.033 4.524 4.556 0.000 0.000 0.320 288 H C -1.578 173.843 175.328 0.156 0.000 1.000 288 H CA -0.906 55.246 56.048 0.174 0.000 1.413 288 H CB 1.367 31.224 29.762 0.159 0.000 1.405 288 H HN 0.490 nan 8.280 nan 0.000 0.586 289 P HA -0.139 nan 4.420 nan 0.000 0.222 289 P C 1.147 178.519 177.300 0.120 0.000 1.147 289 P CA 0.885 63.991 63.100 0.009 0.000 0.790 289 P CB 0.592 32.250 31.700 -0.070 0.000 0.780 290 I N -0.249 120.505 120.570 0.306 0.000 3.194 290 I HA -0.019 4.152 4.170 0.000 0.000 0.271 290 I C 2.380 178.653 176.117 0.259 0.000 1.150 290 I CA 1.317 62.790 61.300 0.288 0.000 1.440 290 I CB -1.710 36.471 38.000 0.302 0.000 1.276 290 I HN 0.033 nan 8.210 nan 0.000 0.457 291 S N 0.610 116.509 115.700 0.332 0.000 2.501 291 S HA 0.152 4.622 4.470 0.000 0.000 0.220 291 S C 1.822 176.496 174.600 0.123 0.000 0.997 291 S CA 0.714 58.977 58.200 0.106 0.000 0.919 291 S CB 0.020 63.171 63.200 -0.081 0.000 0.778 291 S HN 0.592 nan 8.310 nan 0.000 0.523 292 G N 1.399 110.322 108.800 0.205 0.000 2.189 292 G HA2 -0.305 3.656 3.960 0.000 0.000 0.267 292 G HA3 -0.305 3.656 3.960 0.000 0.000 0.267 292 G C 0.089 175.122 174.900 0.223 0.000 0.975 292 G CA 0.390 45.595 45.100 0.175 0.000 0.644 292 G HN 0.785 nan 8.290 nan 0.000 0.537 293 I N 1.226 121.907 120.570 0.185 0.000 2.556 293 I HA 0.350 4.520 4.170 0.000 0.000 0.284 293 I C 0.720 176.929 176.117 0.154 0.000 1.114 293 I CA -0.486 60.898 61.300 0.140 0.000 1.418 293 I CB 0.618 38.641 38.000 0.039 0.000 1.394 293 I HN 0.271 nan 8.210 nan 0.000 0.552 294 E N 8.196 128.465 120.200 0.116 0.000 2.344 294 E HA 0.241 4.591 4.350 0.000 0.000 0.270 294 E C -1.110 175.360 176.600 -0.217 0.000 1.021 294 E CA -0.046 56.281 56.400 -0.121 0.000 0.887 294 E CB 0.698 30.280 29.700 -0.196 0.000 0.997 294 E HN 0.588 nan 8.360 nan 0.000 0.429 295 M N 3.261 122.653 119.600 -0.347 0.000 2.550 295 M HA 0.360 4.840 4.480 0.000 0.000 0.292 295 M C -0.871 174.945 176.300 -0.805 0.000 1.221 295 M CA -0.714 54.205 55.300 -0.635 0.000 0.873 295 M CB 2.508 34.625 32.600 -0.805 0.000 1.727 295 M HN 0.450 nan 8.290 nan 0.000 0.459 296 E N 1.450 121.048 120.200 -1.004 0.000 2.308 296 E HA 0.495 4.845 4.350 0.000 0.000 0.275 296 E C -2.160 173.960 176.600 -0.801 0.000 0.890 296 E CA -0.559 55.432 56.400 -0.682 0.000 0.754 296 E CB 2.171 31.670 29.700 -0.336 0.000 1.207 296 E HN 0.585 nan 8.360 nan 0.000 0.426 297 W N 2.641 123.822 121.300 -0.198 0.000 2.950 297 W HA 0.439 5.100 4.660 0.000 0.000 0.340 297 W C -0.173 176.169 176.519 -0.294 0.000 1.139 297 W CA -0.682 56.583 57.345 -0.134 0.000 1.188 297 W CB 1.725 31.112 29.460 -0.121 0.000 1.426 297 W HN 0.535 nan 8.180 nan 0.000 0.531 298 H N 0.455 119.638 119.070 0.189 0.000 2.747 298 H HA 0.600 5.157 4.556 0.000 0.000 0.371 298 H C -0.873 174.527 175.328 0.119 0.000 1.161 298 H CA -0.644 55.469 56.048 0.107 0.000 1.167 298 H CB 2.443 32.245 29.762 0.068 0.000 1.732 298 H HN 0.415 nan 8.280 nan 0.000 0.544 299 A N 3.628 126.578 122.820 0.215 0.000 2.318 299 A HA 0.439 4.760 4.320 0.000 0.000 0.317 299 A C -2.574 175.214 177.584 0.340 0.000 1.159 299 A CA -1.669 50.512 52.037 0.240 0.000 0.799 299 A CB 0.786 19.905 19.000 0.199 0.000 1.194 299 A HN 0.337 nan 8.150 nan 0.000 0.479 300 P HA 0.060 nan 4.420 nan 0.000 0.266 300 P C -0.046 177.243 177.300 -0.018 0.000 1.195 300 P CA -0.029 63.136 63.100 0.109 0.000 0.768 300 P CB 0.334 32.065 31.700 0.051 0.000 0.838 301 I N 4.215 124.738 120.570 -0.079 0.000 2.821 301 I HA -0.025 4.145 4.170 0.000 0.000 0.294 301 I C -1.498 174.462 176.117 -0.262 0.000 1.210 301 I CA -1.602 59.524 61.300 -0.290 0.000 1.430 301 I CB -1.084 36.867 38.000 -0.081 0.000 1.356 301 I HN 0.257 nan 8.210 nan 0.000 0.563 302 P HA 0.025 nan 4.420 nan 0.000 0.270 302 P C 0.456 177.721 177.300 -0.059 0.000 1.223 302 P CA -0.274 62.731 63.100 -0.158 0.000 0.785 302 P CB 0.713 32.336 31.700 -0.129 0.000 0.923 303 Q N 1.921 121.705 119.800 -0.026 0.000 2.152 303 Q HA -0.236 4.105 4.340 0.000 0.000 0.206 303 Q C 1.345 177.369 176.000 0.041 0.000 0.985 303 Q CA 2.493 58.297 55.803 0.001 0.000 0.863 303 Q CB -0.879 27.858 28.738 -0.000 0.000 0.904 303 Q HN 0.557 nan 8.270 nan 0.000 0.422 304 D N -0.742 119.698 120.400 0.067 0.000 2.117 304 D HA -0.219 4.421 4.640 0.000 0.000 0.197 304 D C 1.695 178.211 176.300 0.360 0.000 0.987 304 D CA 1.628 55.736 54.000 0.180 0.000 0.829 304 D CB -0.577 40.249 40.800 0.043 0.000 0.961 304 D HN 0.389 nan 8.370 nan 0.000 0.460 305 M N 0.059 119.824 119.600 0.275 0.000 2.254 305 M HA -0.042 4.438 4.480 0.000 0.000 0.265 305 M C 2.224 178.529 176.300 0.009 0.000 1.066 305 M CA 0.502 55.882 55.300 0.134 0.000 1.123 305 M CB 0.161 32.823 32.600 0.103 0.000 1.388 305 M HN -0.062 nan 8.290 nan 0.000 0.425 306 V N 0.642 120.563 119.914 0.012 0.000 2.295 306 V HA -0.272 3.848 4.120 0.000 0.000 0.246 306 V C 2.071 178.146 176.094 -0.031 0.000 1.049 306 V CA 1.934 64.226 62.300 -0.013 0.000 1.024 306 V CB -0.685 31.132 31.823 -0.009 0.000 0.648 306 V HN 0.486 nan 8.190 nan 0.000 0.447 307 E N -0.371 119.825 120.200 -0.007 0.000 2.077 307 E HA -0.244 4.106 4.350 0.000 0.000 0.193 307 E C 2.142 178.692 176.600 -0.083 0.000 0.989 307 E CA 1.356 57.743 56.400 -0.021 0.000 0.800 307 E CB -0.213 29.503 29.700 0.027 0.000 0.746 307 E HN 0.427 nan 8.360 nan 0.000 0.452 308 L N 1.103 122.262 121.223 -0.108 0.000 2.017 308 L HA -0.153 4.187 4.340 0.000 0.000 0.208 308 L C 2.120 178.769 176.870 -0.369 0.000 1.073 308 L CA 1.490 56.172 54.840 -0.263 0.000 0.745 308 L CB -0.211 41.554 42.059 -0.490 0.000 0.894 308 L HN 0.079 nan 8.230 nan 0.000 0.432 309 I N -0.617 119.783 120.570 -0.283 0.000 2.226 309 I HA -0.278 3.892 4.170 0.000 0.000 0.245 309 I C 2.371 178.293 176.117 -0.326 0.000 1.100 309 I CA 1.429 62.550 61.300 -0.297 0.000 1.374 309 I CB -0.349 37.626 38.000 -0.043 0.000 1.057 309 I HN 0.350 nan 8.210 nan 0.000 0.413 310 E N -0.018 120.063 120.200 -0.197 0.000 2.106 310 E HA -0.203 4.147 4.350 0.000 0.000 0.192 310 E C 2.291 178.751 176.600 -0.233 0.000 0.984 310 E CA 1.153 57.463 56.400 -0.151 0.000 0.806 310 E CB -0.100 29.551 29.700 -0.081 0.000 0.750 310 E HN 0.311 nan 8.360 nan 0.000 0.458 311 V N 0.872 120.600 119.914 -0.311 0.000 2.453 311 V HA -0.211 3.909 4.120 0.000 0.000 0.247 311 V C 2.008 177.665 176.094 -0.728 0.000 1.048 311 V CA 1.402 63.462 62.300 -0.401 0.000 1.049 311 V CB -0.139 31.506 31.823 -0.297 0.000 0.672 311 V HN 0.280 nan 8.190 nan 0.000 0.457 312 M N -0.764 118.282 119.600 -0.923 0.000 2.175 312 M HA -0.124 4.356 4.480 0.000 0.000 0.264 312 M C 2.339 178.213 176.300 -0.711 0.000 1.063 312 M CA 1.946 56.541 55.300 -1.175 0.000 1.119 312 M CB -0.432 31.169 32.600 -1.666 0.000 1.377 312 M HN 0.234 nan 8.290 nan 0.000 0.415 313 R N 0.612 120.803 120.500 -0.514 0.000 2.073 313 R HA -0.132 4.209 4.340 0.000 0.000 0.234 313 R C 2.154 178.493 176.300 0.066 0.000 1.134 313 R CA 1.721 57.855 56.100 0.057 0.000 0.952 313 R CB -0.278 30.093 30.300 0.119 0.000 0.850 313 R HN 0.339 nan 8.270 nan 0.000 0.433 314 A N 1.121 123.899 122.820 -0.070 0.000 1.902 314 A HA -0.232 4.088 4.320 0.000 0.000 0.217 314 A C 1.987 179.572 177.584 0.001 0.000 1.181 314 A CA 1.841 53.861 52.037 -0.029 0.000 0.623 314 A CB -0.808 18.150 19.000 -0.070 0.000 0.818 314 A HN 0.630 nan 8.150 nan 0.000 0.443 315 D N -1.446 118.902 120.400 -0.087 0.000 2.117 315 D HA -0.181 4.459 4.640 0.000 0.000 0.197 315 D C 1.719 178.153 176.300 0.224 0.000 0.987 315 D CA 1.351 55.366 54.000 0.025 0.000 0.829 315 D CB -0.172 40.545 40.800 -0.138 0.000 0.961 315 D HN 0.346 nan 8.370 nan 0.000 0.460 316 F N 1.793 121.798 119.950 0.090 0.000 2.234 316 F HA -0.004 4.523 4.527 0.000 0.000 0.299 316 F C 2.253 178.174 175.800 0.202 0.000 1.087 316 F CA 1.010 59.136 58.000 0.211 0.000 1.340 316 F CB -0.165 39.009 39.000 0.290 0.000 1.031 316 F HN -0.042 nan 8.300 nan 0.000 0.500 317 E N -0.129 120.166 120.200 0.159 0.000 2.106 317 E HA -0.204 4.146 4.350 0.000 0.000 0.192 317 E C 2.065 178.681 176.600 0.027 0.000 0.984 317 E CA 1.418 57.843 56.400 0.042 0.000 0.806 317 E CB -0.184 29.561 29.700 0.075 0.000 0.750 317 E HN 0.531 nan 8.360 nan 0.000 0.458 318 E N -0.027 120.217 120.200 0.074 0.000 2.077 318 E HA -0.213 4.137 4.350 0.000 0.000 0.193 318 E C 2.138 178.785 176.600 0.079 0.000 0.989 318 E CA 0.866 57.313 56.400 0.078 0.000 0.800 318 E CB -0.180 29.580 29.700 0.099 0.000 0.746 318 E HN 0.373 nan 8.360 nan 0.000 0.452 319 H N 1.539 120.615 119.070 0.010 0.000 2.321 319 H HA -0.096 4.460 4.556 0.000 0.000 0.300 319 H C 1.865 177.131 175.328 -0.103 0.000 1.087 319 H CA 1.596 57.635 56.048 -0.014 0.000 1.319 319 H CB 0.252 30.036 29.762 0.037 0.000 1.379 319 H HN -0.001 nan 8.280 nan 0.000 0.501 320 K N 0.001 120.213 120.400 -0.314 0.000 2.063 320 K HA -0.172 4.148 4.320 0.000 0.000 0.208 320 K C 1.984 178.479 176.600 -0.176 0.000 1.048 320 K CA 1.668 57.736 56.287 -0.365 0.000 0.928 320 K CB -0.159 32.127 32.500 -0.357 0.000 0.713 320 K HN 0.290 nan 8.250 nan 0.000 0.442 321 D N 0.810 121.192 120.400 -0.031 0.000 2.218 321 D HA -0.130 4.510 4.640 0.000 0.000 0.204 321 D C 1.427 177.823 176.300 0.160 0.000 0.976 321 D CA 1.056 55.150 54.000 0.157 0.000 0.853 321 D CB 0.235 41.112 40.800 0.127 0.000 0.939 321 D HN 0.230 nan 8.370 nan 0.000 0.481 322 E N -0.884 119.317 120.200 0.002 0.000 2.285 322 E HA -0.053 4.297 4.350 0.000 0.000 0.194 322 E C 1.827 178.406 176.600 -0.035 0.000 0.997 322 E CA 0.835 57.230 56.400 -0.009 0.000 0.845 322 E CB 0.556 30.235 29.700 -0.035 0.000 0.782 322 E HN 0.366 nan 8.360 nan 0.000 0.491 323 V N -2.866 116.963 119.914 -0.143 0.000 3.604 323 V HA 0.167 4.287 4.120 0.000 0.000 0.277 323 V C 0.650 176.666 176.094 -0.131 0.000 1.399 323 V CA 0.141 62.348 62.300 -0.155 0.000 1.034 323 V CB 0.570 32.215 31.823 -0.297 0.000 0.824 323 V HN -0.120 nan 8.190 nan 0.000 0.439 324 D N 0.114 120.408 120.400 -0.177 0.000 2.342 324 D HA 0.194 4.834 4.640 0.000 0.000 0.221 324 D C -0.633 175.364 176.300 -0.505 0.000 1.101 324 D CA 0.196 53.991 54.000 -0.341 0.000 0.837 324 D CB 0.007 40.539 40.800 -0.446 0.000 0.938 324 D HN 0.660 nan 8.370 nan 0.000 0.508 325 W N 1.008 122.265 121.300 -0.072 0.000 2.471 325 W HA 0.432 5.092 4.660 0.000 0.000 0.318 325 W C 0.195 176.689 176.519 -0.042 0.000 1.034 325 W CA -0.726 56.588 57.345 -0.051 0.000 1.224 325 W CB 0.947 30.378 29.460 -0.049 0.000 1.335 325 W HN -0.285 nan 8.180 nan 0.000 0.452 326 L N 0.000 121.322 121.223 0.165 0.000 2.949 326 L HA 0.000 4.340 4.340 0.000 0.000 0.249 326 L CA 0.000 54.894 54.840 0.090 0.000 0.813 326 L CB 0.000 42.082 42.059 0.038 0.000 0.961 326 L HN 0.000 nan 8.230 nan 0.000 0.502