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 3kke_1_D DATA FIRST_RESID 63 DATA SEQUENCE TIGLIVPDVN NAVFADMFSG VQMAASGHST DVLLGQIDAP PRGTQQLSRL DATA SEQUENCE VSEGRVDGVL LQRREDFDDD MLAAVLEGVP AVTINSRVPG RVGSVILDDQ DATA SEQUENCE KGGGIATEHL ITLGHSRIAF ISGTAIHDTA QRRKEGYLET LASAGLRSEA DATA SEQUENCE AWVVDAGWEA DAGSAALNTL YRGANLGKPD GPTAVVVASV NAAVGALSTA DATA SEQUENCE LRLGLRVPED LSIVGINTTW VSDTVYPALT TVRLPLQRLG EVAADVLMEH DATA SEQUENCE LGGRALTDTV VTQPTPELLV RETTAPP 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 63 T HA 0.000 nan 4.350 nan 0.000 0.228 63 T C 0.000 174.722 174.700 0.036 0.000 1.109 63 T CA 0.000 62.121 62.100 0.034 0.000 1.349 63 T CB 0.000 68.889 68.868 0.035 0.000 0.612 64 I N -0.499 120.094 120.570 0.039 0.000 2.693 64 I HA 0.969 5.139 4.170 -0.000 0.000 0.303 64 I C 0.314 176.464 176.117 0.054 0.000 1.025 64 I CA -1.078 60.247 61.300 0.042 0.000 1.086 64 I CB 1.939 39.959 38.000 0.034 0.000 1.268 64 I HN 0.739 nan 8.210 nan 0.000 0.440 65 G N 4.426 113.260 108.800 0.056 0.000 2.338 65 G HA2 0.530 4.490 3.960 -0.000 0.000 0.298 65 G HA3 0.530 4.490 3.960 -0.000 0.000 0.298 65 G C -1.200 173.747 174.900 0.079 0.000 1.140 65 G CA -0.460 44.680 45.100 0.067 0.000 0.860 65 G HN 0.584 nan 8.290 nan 0.000 0.470 66 L N 4.382 125.671 121.223 0.110 0.000 2.295 66 L HA 0.524 4.864 4.340 -0.000 0.000 0.281 66 L C -0.878 176.068 176.870 0.127 0.000 1.018 66 L CA -0.931 53.990 54.840 0.136 0.000 0.841 66 L CB 1.040 43.227 42.059 0.213 0.000 1.218 66 L HN 0.257 nan 8.230 nan 0.000 0.424 67 I N 6.874 127.498 120.570 0.089 0.000 2.339 67 I HA 0.511 4.681 4.170 -0.000 0.000 0.290 67 I C 0.002 176.145 176.117 0.044 0.000 0.994 67 I CA -0.456 60.875 61.300 0.052 0.000 1.191 67 I CB 1.429 39.445 38.000 0.027 0.000 1.343 67 I HN 0.482 nan 8.210 nan 0.000 0.458 68 V N 5.993 125.920 119.914 0.022 0.000 3.130 68 V HA 0.668 4.788 4.120 -0.000 0.000 0.310 68 V C -2.354 173.707 176.094 -0.054 0.000 1.158 68 V CA -1.414 60.892 62.300 0.009 0.000 1.029 68 V CB 2.178 34.037 31.823 0.059 0.000 1.057 68 V HN 0.424 nan 8.190 nan 0.000 0.436 69 P HA 0.240 nan 4.420 nan 0.000 0.221 69 P C 0.245 177.505 177.300 -0.068 0.000 1.155 69 P CA 1.826 64.887 63.100 -0.066 0.000 0.812 69 P CB 0.077 31.755 31.700 -0.037 0.000 0.801 70 D N -0.537 119.807 120.400 -0.092 0.000 2.548 70 D HA 0.300 4.940 4.640 -0.000 0.000 0.214 70 D C 0.659 176.812 176.300 -0.245 0.000 1.345 70 D CA -0.185 53.739 54.000 -0.126 0.000 0.945 70 D CB 0.539 41.310 40.800 -0.049 0.000 1.499 70 D HN -0.118 nan 8.370 nan 0.000 0.579 71 V N -1.282 118.386 119.914 -0.411 0.000 2.982 71 V HA -0.113 4.007 4.120 -0.000 0.000 0.265 71 V C 1.453 177.339 176.094 -0.347 0.000 1.122 71 V CA 1.694 63.536 62.300 -0.763 0.000 1.143 71 V CB -0.496 30.886 31.823 -0.735 0.000 0.726 71 V HN 0.617 nan 8.190 nan 0.000 0.507 72 N N 1.051 119.658 118.700 -0.155 0.000 2.494 72 N HA 0.027 4.767 4.740 -0.000 0.000 0.182 72 N C 0.529 176.042 175.510 0.005 0.000 1.076 72 N CA 0.245 53.272 53.050 -0.037 0.000 0.908 72 N CB -0.632 37.840 38.487 -0.025 0.000 0.967 72 N HN 0.718 nan 8.380 nan 0.000 0.449 73 N N 0.290 118.994 118.700 0.006 0.000 2.294 73 N HA -0.065 4.675 4.740 -0.000 0.000 0.248 73 N C 1.182 176.716 175.510 0.040 0.000 1.242 73 N CA 0.013 53.086 53.050 0.038 0.000 0.848 73 N CB 0.716 39.243 38.487 0.066 0.000 1.084 73 N HN 0.094 nan 8.380 nan 0.000 0.457 74 A N 2.178 124.972 122.820 -0.043 0.000 1.948 74 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 74 A C 1.973 179.528 177.584 -0.048 0.000 1.177 74 A CA 1.987 53.977 52.037 -0.079 0.000 0.636 74 A CB -0.602 18.297 19.000 -0.168 0.000 0.815 74 A HN 0.633 nan 8.150 nan 0.000 0.449 75 V N -4.436 115.448 119.914 -0.050 0.000 3.354 75 V HA 0.084 4.204 4.120 -0.000 0.000 0.258 75 V C 2.044 178.169 176.094 0.052 0.000 1.159 75 V CA 1.060 63.339 62.300 -0.036 0.000 1.125 75 V CB -1.076 30.690 31.823 -0.095 0.000 0.774 75 V HN 0.346 nan 8.190 nan 0.000 0.464 76 F N 2.841 122.784 119.950 -0.012 0.000 2.065 76 F HA -0.125 4.401 4.527 -0.000 0.000 0.298 76 F C 2.419 178.268 175.800 0.082 0.000 1.112 76 F CA 2.092 60.113 58.000 0.035 0.000 1.212 76 F CB -0.839 38.171 39.000 0.017 0.000 0.975 76 F HN 0.230 nan 8.300 nan 0.000 0.476 77 A N 0.079 122.876 122.820 -0.038 0.000 1.865 77 A HA -0.229 4.090 4.320 -0.000 0.000 0.217 77 A C 2.067 179.593 177.584 -0.097 0.000 1.191 77 A CA 2.159 54.134 52.037 -0.104 0.000 0.623 77 A CB -1.202 17.843 19.000 0.075 0.000 0.826 77 A HN 0.475 nan 8.150 nan 0.000 0.444 78 D N -0.925 119.447 120.400 -0.048 0.000 2.117 78 D HA -0.139 4.501 4.640 -0.000 0.000 0.198 78 D C 1.963 178.218 176.300 -0.075 0.000 0.982 78 D CA 1.495 55.468 54.000 -0.044 0.000 0.828 78 D CB -0.405 40.377 40.800 -0.030 0.000 0.967 78 D HN 0.523 nan 8.370 nan 0.000 0.464 79 M N -0.285 119.264 119.600 -0.084 0.000 2.073 79 M HA -0.247 4.233 4.480 -0.000 0.000 0.258 79 M C 2.139 178.358 176.300 -0.134 0.000 1.070 79 M CA 1.543 56.791 55.300 -0.086 0.000 1.103 79 M CB -0.231 32.343 32.600 -0.042 0.000 1.321 79 M HN 0.018 nan 8.290 nan 0.000 0.405 80 F N 1.089 120.823 119.950 -0.360 0.000 2.134 80 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 80 F C 2.673 178.341 175.800 -0.221 0.000 1.097 80 F CA 2.059 59.830 58.000 -0.381 0.000 1.264 80 F CB -0.695 37.862 39.000 -0.739 0.000 1.001 80 F HN 0.437 nan 8.300 nan 0.000 0.479 81 S N -0.033 115.561 115.700 -0.177 0.000 2.400 81 S HA -0.138 4.332 4.470 -0.000 0.000 0.232 81 S C 2.349 176.799 174.600 -0.250 0.000 1.025 81 S CA 1.187 59.271 58.200 -0.192 0.000 0.993 81 S CB -1.721 61.445 63.200 -0.056 0.000 0.808 81 S HN 0.504 nan 8.310 nan 0.000 0.478 82 G N 1.544 110.217 108.800 -0.211 0.000 2.484 82 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.215 82 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.215 82 G C 1.477 176.242 174.900 -0.225 0.000 1.219 82 G CA 1.009 46.004 45.100 -0.175 0.000 0.791 82 G HN 0.486 nan 8.290 nan 0.000 0.550 83 V N 0.786 120.536 119.914 -0.274 0.000 2.380 83 V HA -0.301 3.819 4.120 -0.000 0.000 0.251 83 V C 2.786 178.669 176.094 -0.352 0.000 1.063 83 V CA 2.436 64.569 62.300 -0.279 0.000 1.055 83 V CB -0.582 31.094 31.823 -0.245 0.000 0.657 83 V HN 0.510 nan 8.190 nan 0.000 0.455 84 Q N -0.976 118.492 119.800 -0.552 0.000 2.079 84 Q HA -0.182 4.158 4.340 -0.000 0.000 0.200 84 Q C 2.322 178.181 176.000 -0.235 0.000 0.974 84 Q CA 1.662 57.196 55.803 -0.448 0.000 0.840 84 Q CB -0.085 28.318 28.738 -0.558 0.000 0.898 84 Q HN 0.595 nan 8.270 nan 0.000 0.430 85 M N -0.188 119.289 119.600 -0.206 0.000 2.065 85 M HA -0.237 4.243 4.480 -0.000 0.000 0.259 85 M C 2.323 178.556 176.300 -0.112 0.000 1.069 85 M CA 1.741 56.965 55.300 -0.126 0.000 1.110 85 M CB -0.398 32.137 32.600 -0.108 0.000 1.328 85 M HN 0.342 nan 8.290 nan 0.000 0.405 86 A N 0.296 123.029 122.820 -0.145 0.000 1.851 86 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 86 A C 2.351 179.842 177.584 -0.156 0.000 1.195 86 A CA 2.269 54.203 52.037 -0.173 0.000 0.622 86 A CB -1.212 17.672 19.000 -0.192 0.000 0.831 86 A HN 0.536 nan 8.150 nan 0.000 0.444 87 A N -0.820 121.925 122.820 -0.126 0.000 1.908 87 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 87 A C 2.458 180.039 177.584 -0.005 0.000 1.181 87 A CA 2.206 54.207 52.037 -0.060 0.000 0.627 87 A CB -1.011 17.947 19.000 -0.071 0.000 0.818 87 A HN 0.465 nan 8.150 nan 0.000 0.445 88 S N -0.573 115.110 115.700 -0.029 0.000 2.365 88 S HA -0.117 4.353 4.470 -0.000 0.000 0.225 88 S C 2.022 176.643 174.600 0.034 0.000 1.039 88 S CA 1.345 59.543 58.200 -0.003 0.000 1.033 88 S CB -0.669 62.517 63.200 -0.023 0.000 0.887 88 S HN 0.797 nan 8.310 nan 0.000 0.447 89 G N -0.304 108.531 108.800 0.058 0.000 2.471 89 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.219 89 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.219 89 G C 0.739 175.758 174.900 0.197 0.000 1.125 89 G CA 0.321 45.491 45.100 0.116 0.000 0.775 89 G HN 0.589 nan 8.290 nan 0.000 0.548 90 H N 0.224 119.282 119.070 -0.021 0.000 2.503 90 H HA 0.225 4.781 4.556 -0.000 0.000 0.296 90 H C 0.702 176.023 175.328 -0.012 0.000 1.097 90 H CA -0.035 56.004 56.048 -0.015 0.000 1.055 90 H CB 0.287 30.040 29.762 -0.015 0.000 1.580 90 H HN 0.222 nan 8.280 nan 0.000 0.546 91 S N 0.873 116.615 115.700 0.069 0.000 3.462 91 S HA -0.167 4.303 4.470 -0.000 0.000 0.370 91 S C 0.406 175.030 174.600 0.040 0.000 1.028 91 S CA 0.929 59.150 58.200 0.035 0.000 1.119 91 S CB -1.136 62.070 63.200 0.009 0.000 0.906 91 S HN 0.470 nan 8.310 nan 0.000 0.471 92 T N 2.084 116.668 114.554 0.050 0.000 2.856 92 T HA 0.450 4.800 4.350 -0.000 0.000 0.283 92 T C -0.302 174.414 174.700 0.027 0.000 1.008 92 T CA -0.774 61.350 62.100 0.041 0.000 0.997 92 T CB 1.347 70.246 68.868 0.051 0.000 0.992 92 T HN 0.076 nan 8.240 nan 0.000 0.454 93 D N 1.364 121.782 120.400 0.031 0.000 2.277 93 D HA 0.511 5.151 4.640 -0.000 0.000 0.250 93 D C -0.476 175.851 176.300 0.045 0.000 1.032 93 D CA -0.302 53.720 54.000 0.038 0.000 0.947 93 D CB 1.978 42.803 40.800 0.042 0.000 1.159 93 D HN 0.153 nan 8.370 nan 0.000 0.460 94 V N 1.936 121.891 119.914 0.068 0.000 2.417 94 V HA 0.334 4.453 4.120 -0.000 0.000 0.291 94 V C 0.019 176.188 176.094 0.126 0.000 1.024 94 V CA -0.863 61.495 62.300 0.097 0.000 0.861 94 V CB 1.789 33.686 31.823 0.124 0.000 0.985 94 V HN 0.336 nan 8.190 nan 0.000 0.436 95 L N 5.759 127.047 121.223 0.107 0.000 2.296 95 L HA 0.682 5.022 4.340 -0.000 0.000 0.286 95 L C -0.990 175.948 176.870 0.114 0.000 1.023 95 L CA -0.698 54.200 54.840 0.097 0.000 0.812 95 L CB 1.456 43.556 42.059 0.068 0.000 1.223 95 L HN 0.626 nan 8.230 nan 0.000 0.421 96 L N 5.356 126.646 121.223 0.112 0.000 2.275 96 L HA 0.852 5.192 4.340 -0.000 0.000 0.288 96 L C 0.016 176.921 176.870 0.058 0.000 1.046 96 L CA 0.302 55.210 54.840 0.113 0.000 0.805 96 L CB 1.293 43.421 42.059 0.115 0.000 1.193 96 L HN 0.691 nan 8.230 nan 0.000 0.426 97 G N 3.596 112.425 108.800 0.050 0.000 2.725 97 G HA2 0.665 4.625 3.960 -0.000 0.000 0.288 97 G HA3 0.665 4.625 3.960 -0.000 0.000 0.288 97 G C -1.718 173.184 174.900 0.003 0.000 1.399 97 G CA -0.485 44.629 45.100 0.023 0.000 0.859 97 G HN 0.525 nan 8.290 nan 0.000 0.479 98 Q N -1.229 118.568 119.800 -0.005 0.000 2.456 98 Q HA 0.667 5.007 4.340 -0.000 0.000 0.283 98 Q C -0.772 175.228 176.000 -0.000 0.000 1.084 98 Q CA -0.781 55.011 55.803 -0.018 0.000 0.801 98 Q CB 3.185 31.905 28.738 -0.030 0.000 1.434 98 Q HN 0.748 nan 8.270 nan 0.000 0.419 99 I N -2.837 117.731 120.570 -0.003 0.000 2.828 99 I HA 0.627 4.797 4.170 -0.000 0.000 0.302 99 I C -0.940 175.220 176.117 0.071 0.000 1.101 99 I CA -0.989 60.334 61.300 0.039 0.000 1.031 99 I CB 2.125 40.163 38.000 0.063 0.000 1.231 99 I HN 0.365 nan 8.210 nan 0.000 0.427 100 D N 2.643 123.103 120.400 0.100 0.000 2.451 100 D HA 0.462 5.102 4.640 -0.000 0.000 0.259 100 D C 0.143 176.575 176.300 0.220 0.000 1.201 100 D CA -0.209 53.868 54.000 0.128 0.000 1.028 100 D CB 1.500 42.346 40.800 0.076 0.000 1.095 100 D HN 0.795 nan 8.370 nan 0.000 0.539 101 A N 1.082 124.011 122.820 0.182 0.000 2.483 101 A HA 0.309 4.629 4.320 -0.000 0.000 0.238 101 A C -2.088 175.499 177.584 0.005 0.000 1.070 101 A CA -0.791 51.291 52.037 0.076 0.000 0.770 101 A CB -0.440 18.543 19.000 -0.029 0.000 1.008 101 A HN 0.300 nan 8.150 nan 0.000 0.497 102 P HA 0.095 nan 4.420 nan 0.000 0.267 102 P C -1.973 175.295 177.300 -0.053 0.000 1.200 102 P CA -0.768 62.300 63.100 -0.053 0.000 0.772 102 P CB 0.046 31.687 31.700 -0.098 0.000 0.855 103 P HA 0.054 nan 4.420 nan 0.000 0.230 103 P C 1.584 178.891 177.300 0.011 0.000 1.168 103 P CA 0.488 63.582 63.100 -0.009 0.000 0.793 103 P CB 0.110 31.804 31.700 -0.009 0.000 0.851 104 R N 1.189 121.698 120.500 0.016 0.000 2.136 104 R HA -0.152 4.188 4.340 -0.000 0.000 0.242 104 R C 2.423 178.749 176.300 0.043 0.000 1.131 104 R CA 2.497 58.614 56.100 0.028 0.000 0.937 104 R CB -1.681 28.637 30.300 0.031 0.000 0.863 104 R HN 0.230 nan 8.270 nan 0.000 0.435 105 G N -1.666 107.174 108.800 0.067 0.000 2.450 105 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 105 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 105 G C 1.297 176.244 174.900 0.078 0.000 1.130 105 G CA 1.363 46.521 45.100 0.097 0.000 0.760 105 G HN 0.469 nan 8.290 nan 0.000 0.557 106 T N 0.586 115.174 114.554 0.057 0.000 2.708 106 T HA -0.025 4.324 4.350 -0.000 0.000 0.266 106 T C 2.900 177.622 174.700 0.037 0.000 1.037 106 T CA 2.249 64.375 62.100 0.044 0.000 1.146 106 T CB -0.674 68.210 68.868 0.026 0.000 0.865 106 T HN 0.543 nan 8.240 nan 0.000 0.435 107 Q N 1.413 121.232 119.800 0.030 0.000 2.096 107 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 107 Q C 2.112 178.130 176.000 0.030 0.000 0.982 107 Q CA 2.121 57.940 55.803 0.026 0.000 0.850 107 Q CB -1.119 27.632 28.738 0.021 0.000 0.901 107 Q HN 0.745 nan 8.270 nan 0.000 0.422 108 Q N -0.282 119.539 119.800 0.036 0.000 1.993 108 Q HA -0.030 4.310 4.340 -0.000 0.000 0.202 108 Q C 2.373 178.395 176.000 0.037 0.000 0.984 108 Q CA 1.566 57.391 55.803 0.036 0.000 0.837 108 Q CB -0.205 28.558 28.738 0.041 0.000 0.902 108 Q HN 0.650 nan 8.270 nan 0.000 0.423 109 L N 0.602 121.852 121.223 0.044 0.000 2.042 109 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 109 L C 2.703 179.596 176.870 0.038 0.000 1.076 109 L CA 1.518 56.384 54.840 0.044 0.000 0.749 109 L CB -0.577 41.513 42.059 0.052 0.000 0.893 109 L HN 0.365 nan 8.230 nan 0.000 0.432 110 S N -0.144 115.577 115.700 0.036 0.000 2.355 110 S HA -0.213 4.256 4.470 -0.000 0.000 0.222 110 S C 2.447 177.063 174.600 0.027 0.000 1.031 110 S CA 1.105 59.324 58.200 0.031 0.000 0.993 110 S CB -0.692 62.525 63.200 0.028 0.000 0.859 110 S HN 0.414 nan 8.310 nan 0.000 0.453 111 R N 1.067 121.582 120.500 0.026 0.000 2.117 111 R HA 0.102 4.442 4.340 -0.000 0.000 0.243 111 R C 2.328 178.642 176.300 0.024 0.000 1.143 111 R CA 1.671 57.785 56.100 0.023 0.000 0.968 111 R CB -1.821 28.492 30.300 0.022 0.000 0.863 111 R HN 0.487 nan 8.270 nan 0.000 0.444 112 L N 0.058 121.298 121.223 0.028 0.000 2.012 112 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 112 L C 2.542 179.429 176.870 0.028 0.000 1.073 112 L CA 1.767 56.625 54.840 0.029 0.000 0.748 112 L CB -0.121 41.958 42.059 0.033 0.000 0.891 112 L HN 0.255 nan 8.230 nan 0.000 0.431 113 V N -1.362 118.569 119.914 0.030 0.000 2.446 113 V HA -0.120 4.000 4.120 -0.000 0.000 0.244 113 V C 2.836 178.944 176.094 0.023 0.000 1.039 113 V CA 1.448 63.765 62.300 0.028 0.000 1.045 113 V CB -0.915 30.927 31.823 0.032 0.000 0.681 113 V HN 0.608 nan 8.190 nan 0.000 0.459 114 S N 0.143 115.856 115.700 0.022 0.000 2.382 114 S HA -0.246 4.224 4.470 -0.000 0.000 0.228 114 S C 1.775 176.385 174.600 0.017 0.000 1.027 114 S CA 1.737 59.949 58.200 0.019 0.000 0.991 114 S CB -0.350 62.861 63.200 0.018 0.000 0.823 114 S HN 0.688 nan 8.310 nan 0.000 0.469 115 E N -0.076 120.134 120.200 0.018 0.000 2.465 115 E HA 0.346 4.696 4.350 -0.000 0.000 0.191 115 E C 0.978 177.588 176.600 0.016 0.000 1.053 115 E CA 0.041 56.451 56.400 0.016 0.000 0.869 115 E CB -0.087 29.622 29.700 0.016 0.000 0.977 115 E HN 0.619 nan 8.360 nan 0.000 0.483 116 G N 2.119 110.930 108.800 0.017 0.000 2.198 116 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.260 116 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.260 116 G C 0.840 175.752 174.900 0.020 0.000 1.025 116 G CA 0.562 45.672 45.100 0.017 0.000 0.769 116 G HN 0.288 nan 8.290 nan 0.000 0.507 117 R N -0.894 119.619 120.500 0.022 0.000 2.093 117 R HA 0.288 4.628 4.340 -0.000 0.000 0.224 117 R C 1.387 177.705 176.300 0.029 0.000 1.101 117 R CA 1.576 57.691 56.100 0.025 0.000 0.979 117 R CB 0.125 30.441 30.300 0.026 0.000 0.877 117 R HN 0.917 nan 8.270 nan 0.000 0.441 118 V N -1.927 118.005 119.914 0.030 0.000 2.962 118 V HA 0.331 4.450 4.120 -0.000 0.000 0.313 118 V C -0.555 175.558 176.094 0.031 0.000 1.099 118 V CA -0.933 61.388 62.300 0.034 0.000 0.971 118 V CB 2.384 34.231 31.823 0.040 0.000 1.028 118 V HN -0.134 nan 8.190 nan 0.000 0.430 119 D N 2.000 122.419 120.400 0.031 0.000 2.333 119 D HA 0.409 5.049 4.640 -0.000 0.000 0.208 119 D C 0.796 177.119 176.300 0.037 0.000 0.984 119 D CA 1.674 55.690 54.000 0.028 0.000 0.873 119 D CB 0.763 41.576 40.800 0.022 0.000 0.935 119 D HN 1.130 nan 8.370 nan 0.000 0.521 120 G N -0.924 107.904 108.800 0.046 0.000 2.547 120 G HA2 0.471 4.431 3.960 -0.000 0.000 0.291 120 G HA3 0.471 4.431 3.960 -0.000 0.000 0.291 120 G C -1.798 173.135 174.900 0.055 0.000 1.471 120 G CA -0.578 44.558 45.100 0.060 0.000 0.798 120 G HN -0.076 nan 8.290 nan 0.000 0.504 121 V N 0.506 120.455 119.914 0.057 0.000 2.604 121 V HA 0.620 4.740 4.120 -0.000 0.000 0.305 121 V C -0.226 175.896 176.094 0.046 0.000 1.043 121 V CA -0.691 61.640 62.300 0.051 0.000 0.888 121 V CB 1.655 33.507 31.823 0.049 0.000 0.995 121 V HN 0.644 nan 8.190 nan 0.000 0.429 122 L N 5.203 126.454 121.223 0.047 0.000 2.296 122 L HA 0.654 4.993 4.340 -0.000 0.000 0.286 122 L C -0.708 176.191 176.870 0.049 0.000 1.023 122 L CA -0.384 54.482 54.840 0.043 0.000 0.812 122 L CB 1.724 43.808 42.059 0.041 0.000 1.223 122 L HN 0.478 nan 8.230 nan 0.000 0.421 123 L N 3.803 125.051 121.223 0.041 0.000 2.376 123 L HA 0.422 4.762 4.340 -0.000 0.000 0.275 123 L C -0.507 176.383 176.870 0.033 0.000 0.987 123 L CA -0.296 54.562 54.840 0.030 0.000 0.828 123 L CB 2.011 44.080 42.059 0.017 0.000 1.249 123 L HN 0.636 nan 8.230 nan 0.000 0.409 124 Q N 4.748 124.572 119.800 0.041 0.000 2.274 124 Q HA 0.298 4.638 4.340 -0.000 0.000 0.256 124 Q C -0.340 175.664 176.000 0.006 0.000 0.927 124 Q CA -0.735 55.109 55.803 0.068 0.000 0.939 124 Q CB 1.010 29.815 28.738 0.111 0.000 1.201 124 Q HN 0.683 nan 8.270 nan 0.000 0.426 125 R N 3.213 123.722 120.500 0.015 0.000 2.438 125 R HA 0.239 4.579 4.340 -0.000 0.000 0.287 125 R C -0.679 175.554 176.300 -0.112 0.000 1.077 125 R CA -0.375 55.645 56.100 -0.133 0.000 1.034 125 R CB 0.807 31.005 30.300 -0.170 0.000 0.993 125 R HN 0.516 nan 8.270 nan 0.000 0.459 126 R N 1.497 121.782 120.500 -0.358 0.000 2.594 126 R HA -0.036 4.304 4.340 -0.000 0.000 0.272 126 R C 0.991 177.277 176.300 -0.022 0.000 1.074 126 R CA 0.413 56.389 56.100 -0.206 0.000 1.105 126 R CB 0.754 30.820 30.300 -0.391 0.000 1.008 126 R HN 0.936 nan 8.270 nan 0.000 0.472 127 E N 1.173 121.401 120.200 0.047 0.000 2.338 127 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 127 E C 0.136 176.744 176.600 0.013 0.000 1.007 127 E CA 1.238 57.642 56.400 0.007 0.000 0.849 127 E CB 0.098 29.686 29.700 -0.187 0.000 0.774 127 E HN 0.609 nan 8.360 nan 0.000 0.506 128 D N 0.067 120.521 120.400 0.090 0.000 2.342 128 D HA -0.012 4.628 4.640 -0.000 0.000 0.221 128 D C -0.573 175.865 176.300 0.229 0.000 1.101 128 D CA -0.486 53.586 54.000 0.119 0.000 0.837 128 D CB -0.413 40.447 40.800 0.099 0.000 0.938 128 D HN 0.021 nan 8.370 nan 0.000 0.508 129 F N 2.648 122.564 119.950 -0.058 0.000 2.404 129 F HA 0.236 4.763 4.527 -0.000 0.000 0.358 129 F C 0.636 176.391 175.800 -0.076 0.000 1.120 129 F CA -1.686 56.278 58.000 -0.060 0.000 1.144 129 F CB 0.682 39.645 39.000 -0.062 0.000 1.133 129 F HN -0.124 nan 8.300 nan 0.000 0.495 130 D N 1.021 121.418 120.400 -0.005 0.000 2.411 130 D HA 0.072 4.711 4.640 -0.000 0.000 0.251 130 D C 0.607 176.901 176.300 -0.011 0.000 1.201 130 D CA -0.362 53.626 54.000 -0.019 0.000 0.996 130 D CB 0.672 41.444 40.800 -0.047 0.000 1.101 130 D HN 0.305 nan 8.370 nan 0.000 0.504 131 D N -0.747 119.648 120.400 -0.009 0.000 2.218 131 D HA -0.113 4.526 4.640 -0.000 0.000 0.204 131 D C 1.847 178.141 176.300 -0.010 0.000 0.976 131 D CA 1.747 55.748 54.000 0.001 0.000 0.853 131 D CB -0.728 40.073 40.800 0.001 0.000 0.939 131 D HN 0.725 nan 8.370 nan 0.000 0.481 132 D N 0.322 120.701 120.400 -0.036 0.000 2.097 132 D HA -0.098 4.542 4.640 -0.000 0.000 0.197 132 D C 2.141 178.396 176.300 -0.075 0.000 0.984 132 D CA 1.302 55.273 54.000 -0.049 0.000 0.826 132 D CB -0.591 40.174 40.800 -0.058 0.000 0.973 132 D HN 0.113 nan 8.370 nan 0.000 0.460 133 M N -0.472 119.039 119.600 -0.148 0.000 2.108 133 M HA 0.028 4.507 4.480 -0.000 0.000 0.261 133 M C 2.556 178.786 176.300 -0.116 0.000 1.066 133 M CA 1.075 56.201 55.300 -0.291 0.000 1.107 133 M CB -0.181 31.991 32.600 -0.713 0.000 1.356 133 M HN 0.245 nan 8.290 nan 0.000 0.406 134 L N -0.437 120.826 121.223 0.067 0.000 2.027 134 L HA -0.181 4.159 4.340 -0.000 0.000 0.206 134 L C 2.731 179.663 176.870 0.103 0.000 1.074 134 L CA 1.227 56.197 54.840 0.216 0.000 0.745 134 L CB -0.523 41.655 42.059 0.199 0.000 0.898 134 L HN 0.317 nan 8.230 nan 0.000 0.433 135 A N -0.105 122.744 122.820 0.048 0.000 1.892 135 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 135 A C 2.459 180.059 177.584 0.025 0.000 1.188 135 A CA 2.063 54.117 52.037 0.029 0.000 0.631 135 A CB -0.945 18.061 19.000 0.011 0.000 0.822 135 A HN 0.517 nan 8.150 nan 0.000 0.447 136 A N -0.122 122.704 122.820 0.009 0.000 1.859 136 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 136 A C 2.415 180.017 177.584 0.030 0.000 1.198 136 A CA 3.131 55.171 52.037 0.005 0.000 0.629 136 A CB -1.523 17.461 19.000 -0.027 0.000 0.830 136 A HN 1.319 nan 8.150 nan 0.000 0.446 137 V N -2.231 117.720 119.914 0.061 0.000 2.515 137 V HA -0.116 4.004 4.120 -0.000 0.000 0.250 137 V C 2.141 178.277 176.094 0.070 0.000 1.058 137 V CA 2.066 64.417 62.300 0.085 0.000 1.064 137 V CB -0.754 31.165 31.823 0.159 0.000 0.675 137 V HN 0.440 nan 8.190 nan 0.000 0.461 138 L N 0.565 121.827 121.223 0.065 0.000 2.446 138 L HA 0.251 4.591 4.340 -0.000 0.000 0.219 138 L C 1.748 178.641 176.870 0.039 0.000 1.116 138 L CA 0.617 55.488 54.840 0.051 0.000 0.844 138 L CB -0.818 41.271 42.059 0.049 0.000 0.970 138 L HN 0.568 nan 8.230 nan 0.000 0.457 139 E N 1.186 121.406 120.200 0.033 0.000 2.614 139 E HA 0.295 4.645 4.350 -0.000 0.000 0.245 139 E C 1.172 177.789 176.600 0.029 0.000 1.039 139 E CA 0.424 56.840 56.400 0.026 0.000 0.948 139 E CB -0.799 28.913 29.700 0.020 0.000 0.937 139 E HN 0.494 nan 8.360 nan 0.000 0.498 140 G N 0.738 109.556 108.800 0.031 0.000 2.204 140 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.244 140 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.244 140 G C 0.074 174.998 174.900 0.041 0.000 1.062 140 G CA 0.046 45.166 45.100 0.034 0.000 0.798 140 G HN 1.502 nan 8.290 nan 0.000 0.496 141 V N 0.279 120.222 119.914 0.047 0.000 2.668 141 V HA 0.507 4.627 4.120 -0.000 0.000 0.304 141 V C -2.170 173.965 176.094 0.069 0.000 1.071 141 V CA -1.690 60.642 62.300 0.053 0.000 0.894 141 V CB 2.394 34.246 31.823 0.048 0.000 1.008 141 V HN 0.188 nan 8.190 nan 0.000 0.425 142 P HA 0.532 nan 4.420 nan 0.000 0.270 142 P C -0.631 176.727 177.300 0.096 0.000 1.242 142 P CA 0.272 63.456 63.100 0.140 0.000 0.768 142 P CB 0.786 32.584 31.700 0.162 0.000 0.820 143 A N 2.927 125.782 122.820 0.058 0.000 2.547 143 A HA 0.614 4.934 4.320 -0.000 0.000 0.297 143 A C -1.424 176.160 177.584 0.000 0.000 1.056 143 A CA -0.552 51.505 52.037 0.034 0.000 0.688 143 A CB 1.518 20.538 19.000 0.033 0.000 1.282 143 A HN 0.243 nan 8.150 nan 0.000 0.400 144 V N 2.266 122.186 119.914 0.009 0.000 2.443 144 V HA 0.544 4.664 4.120 -0.000 0.000 0.293 144 V C 0.500 176.603 176.094 0.014 0.000 1.021 144 V CA -0.109 62.190 62.300 -0.002 0.000 0.848 144 V CB 1.728 33.549 31.823 -0.003 0.000 0.998 144 V HN 1.156 nan 8.190 nan 0.000 0.424 145 T N 3.645 118.208 114.554 0.015 0.000 2.907 145 T HA 0.682 5.032 4.350 -0.000 0.000 0.298 145 T C -0.282 174.441 174.700 0.037 0.000 1.017 145 T CA -0.273 61.845 62.100 0.029 0.000 1.118 145 T CB 0.626 69.513 68.868 0.032 0.000 0.948 145 T HN 0.584 nan 8.240 nan 0.000 0.531 146 I N 0.296 120.897 120.570 0.051 0.000 2.474 146 I HA 0.591 4.761 4.170 -0.000 0.000 0.294 146 I C 0.530 176.698 176.117 0.086 0.000 1.005 146 I CA -1.176 60.157 61.300 0.055 0.000 1.113 146 I CB 1.386 39.415 38.000 0.049 0.000 1.289 146 I HN 0.705 nan 8.210 nan 0.000 0.436 147 N N 1.944 120.689 118.700 0.076 0.000 2.693 147 N HA -0.257 4.483 4.740 -0.000 0.000 0.249 147 N C -0.679 174.954 175.510 0.204 0.000 1.119 147 N CA 1.444 54.554 53.050 0.100 0.000 0.717 147 N CB -0.564 37.961 38.487 0.064 0.000 1.071 147 N HN 0.991 nan 8.380 nan 0.000 0.555 148 S N -1.064 114.736 115.700 0.166 0.000 2.580 148 S HA 0.563 5.033 4.470 -0.000 0.000 0.281 148 S C -1.972 172.684 174.600 0.093 0.000 1.129 148 S CA -0.871 57.436 58.200 0.179 0.000 0.862 148 S CB 1.275 64.571 63.200 0.161 0.000 1.090 148 S HN 0.345 nan 8.310 nan 0.000 0.451 149 R N 3.083 123.630 120.500 0.078 0.000 2.538 149 R HA 0.562 4.902 4.340 -0.000 0.000 0.292 149 R C -1.673 174.649 176.300 0.037 0.000 1.008 149 R CA -0.460 55.670 56.100 0.050 0.000 0.896 149 R CB 1.571 31.902 30.300 0.052 0.000 1.187 149 R HN 0.562 nan 8.270 nan 0.000 0.440 150 V N 5.622 125.552 119.914 0.027 0.000 2.364 150 V HA 0.332 4.452 4.120 -0.000 0.000 0.272 150 V C -2.037 174.068 176.094 0.019 0.000 1.036 150 V CA -1.986 60.327 62.300 0.023 0.000 0.880 150 V CB 1.041 32.879 31.823 0.025 0.000 0.991 150 V HN 0.645 nan 8.190 nan 0.000 0.460 151 P HA 0.329 nan 4.420 nan 0.000 0.268 151 P C 0.949 178.255 177.300 0.010 0.000 1.205 151 P CA 0.925 64.034 63.100 0.014 0.000 0.771 151 P CB 0.795 32.503 31.700 0.013 0.000 0.858 152 G N 1.498 110.303 108.800 0.008 0.000 2.163 152 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.213 152 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.213 152 G C -0.032 174.871 174.900 0.005 0.000 0.991 152 G CA 0.030 45.134 45.100 0.006 0.000 0.653 152 G HN 0.872 nan 8.290 nan 0.000 0.518 153 R N -1.757 118.746 120.500 0.004 0.000 2.692 153 R HA 0.786 5.126 4.340 -0.000 0.000 0.269 153 R C -1.705 174.590 176.300 -0.008 0.000 1.030 153 R CA -0.732 55.367 56.100 -0.001 0.000 0.882 153 R CB 1.769 32.070 30.300 0.002 0.000 1.250 153 R HN 0.681 nan 8.270 nan 0.000 0.465 154 V N 0.737 120.638 119.914 -0.021 0.000 2.483 154 V HA 0.826 4.946 4.120 -0.000 0.000 0.295 154 V C -0.103 175.956 176.094 -0.059 0.000 1.035 154 V CA 0.674 62.953 62.300 -0.035 0.000 0.896 154 V CB 1.330 33.129 31.823 -0.041 0.000 0.986 154 V HN 1.169 nan 8.190 nan 0.000 0.447 155 G N 4.193 112.961 108.800 -0.052 0.000 2.328 155 G HA2 0.299 4.259 3.960 -0.000 0.000 0.244 155 G HA3 0.299 4.259 3.960 -0.000 0.000 0.244 155 G C -0.499 174.386 174.900 -0.026 0.000 1.317 155 G CA -0.078 44.984 45.100 -0.063 0.000 1.261 155 G HN 1.805 nan 8.290 nan 0.000 0.648 156 S N -1.299 114.392 115.700 -0.015 0.000 2.537 156 S HA 0.834 5.304 4.470 -0.000 0.000 0.271 156 S C -0.953 173.651 174.600 0.006 0.000 1.148 156 S CA -0.618 57.585 58.200 0.005 0.000 0.868 156 S CB 2.838 66.047 63.200 0.015 0.000 1.115 156 S HN 1.521 nan 8.310 nan 0.000 0.461 157 V N 3.196 123.119 119.914 0.015 0.000 2.488 157 V HA 0.556 4.676 4.120 -0.000 0.000 0.293 157 V C -0.148 175.960 176.094 0.023 0.000 1.027 157 V CA -0.607 61.700 62.300 0.012 0.000 0.862 157 V CB 0.878 32.702 31.823 0.002 0.000 1.008 157 V HN 1.038 nan 8.190 nan 0.000 0.428 158 I N 2.278 122.864 120.570 0.027 0.000 2.910 158 I HA 0.744 4.914 4.170 -0.000 0.000 0.310 158 I C -0.551 175.579 176.117 0.023 0.000 1.043 158 I CA -1.032 60.290 61.300 0.037 0.000 1.053 158 I CB 1.994 40.027 38.000 0.054 0.000 1.242 158 I HN 0.360 nan 8.210 nan 0.000 0.452 159 L N 1.090 122.326 121.223 0.021 0.000 2.469 159 L HA 0.312 4.652 4.340 -0.000 0.000 0.253 159 L C 0.158 177.039 176.870 0.018 0.000 1.143 159 L CA -0.370 54.475 54.840 0.008 0.000 0.804 159 L CB 0.290 42.344 42.059 -0.009 0.000 1.214 159 L HN 0.573 nan 8.230 nan 0.000 0.476 160 D N 0.405 120.812 120.400 0.013 0.000 2.608 160 D HA 0.007 4.647 4.640 -0.000 0.000 0.224 160 D C 0.548 176.865 176.300 0.029 0.000 1.123 160 D CA 0.176 54.187 54.000 0.020 0.000 1.030 160 D CB 0.140 40.948 40.800 0.014 0.000 1.093 160 D HN 0.382 nan 8.370 nan 0.000 0.497 161 D N 1.157 121.581 120.400 0.041 0.000 2.097 161 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 161 D C 1.678 178.020 176.300 0.071 0.000 0.984 161 D CA 1.051 55.085 54.000 0.056 0.000 0.826 161 D CB 0.382 41.228 40.800 0.078 0.000 0.973 161 D HN 0.402 nan 8.370 nan 0.000 0.460 162 Q N 0.904 120.742 119.800 0.064 0.000 2.050 162 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 162 Q C 2.057 178.095 176.000 0.062 0.000 0.980 162 Q CA 1.162 57.003 55.803 0.064 0.000 0.840 162 Q CB -0.183 28.582 28.738 0.046 0.000 0.898 162 Q HN 0.175 nan 8.270 nan 0.000 0.424 163 K N -0.062 120.367 120.400 0.048 0.000 2.147 163 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 163 K C 1.905 178.535 176.600 0.049 0.000 1.049 163 K CA 1.388 57.701 56.287 0.043 0.000 0.936 163 K CB -0.377 32.141 32.500 0.030 0.000 0.722 163 K HN 0.314 nan 8.250 nan 0.000 0.446 164 G N -0.260 108.570 108.800 0.050 0.000 2.396 164 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.214 164 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.214 164 G C 1.499 176.447 174.900 0.080 0.000 1.166 164 G CA 0.574 45.702 45.100 0.047 0.000 0.793 164 G HN 0.448 nan 8.290 nan 0.000 0.533 165 G N 0.751 109.624 108.800 0.121 0.000 2.422 165 G HA2 0.089 4.049 3.960 -0.000 0.000 0.218 165 G HA3 0.089 4.049 3.960 -0.000 0.000 0.218 165 G C 1.707 176.726 174.900 0.198 0.000 1.140 165 G CA 1.325 46.545 45.100 0.200 0.000 0.775 165 G HN 0.550 nan 8.290 nan 0.000 0.545 166 G N 0.863 109.746 108.800 0.138 0.000 2.402 166 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.216 166 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.216 166 G C 1.727 176.696 174.900 0.114 0.000 1.162 166 G CA 0.520 45.691 45.100 0.119 0.000 0.777 166 G HN 0.416 nan 8.290 nan 0.000 0.539 167 I N 1.204 121.830 120.570 0.092 0.000 2.361 167 I HA -0.158 4.012 4.170 -0.000 0.000 0.251 167 I C 3.199 179.379 176.117 0.104 0.000 1.133 167 I CA 0.853 62.202 61.300 0.081 0.000 1.413 167 I CB -0.052 37.977 38.000 0.048 0.000 1.073 167 I HN 0.265 nan 8.210 nan 0.000 0.424 168 A N 0.236 123.120 122.820 0.106 0.000 1.898 168 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 168 A C 2.342 180.034 177.584 0.179 0.000 1.181 168 A CA 2.192 54.297 52.037 0.114 0.000 0.620 168 A CB -0.890 18.160 19.000 0.082 0.000 0.819 168 A HN 0.357 nan 8.150 nan 0.000 0.442 169 T N -0.187 114.486 114.554 0.199 0.000 2.701 169 T HA 0.030 4.379 4.350 -0.000 0.000 0.263 169 T C 2.280 177.077 174.700 0.163 0.000 1.040 169 T CA 2.210 64.443 62.100 0.222 0.000 1.147 169 T CB -0.748 68.297 68.868 0.294 0.000 0.865 169 T HN 0.744 nan 8.240 nan 0.000 0.426 170 E N 1.704 121.987 120.200 0.139 0.000 2.095 170 E HA -0.368 3.982 4.350 -0.000 0.000 0.212 170 E C 1.767 178.440 176.600 0.121 0.000 1.044 170 E CA 2.520 58.987 56.400 0.111 0.000 0.857 170 E CB -1.655 28.104 29.700 0.099 0.000 0.764 170 E HN 0.903 nan 8.360 nan 0.000 0.462 171 H N 0.254 119.359 119.070 0.058 0.000 2.352 171 H HA 0.037 4.593 4.556 -0.000 0.000 0.299 171 H C 2.195 177.565 175.328 0.070 0.000 1.097 171 H CA 1.868 57.947 56.048 0.051 0.000 1.311 171 H CB -0.243 29.540 29.762 0.036 0.000 1.377 171 H HN 0.357 nan 8.280 nan 0.000 0.504 172 L N -0.389 120.834 121.223 -0.000 0.000 2.093 172 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 172 L C 2.360 179.273 176.870 0.072 0.000 1.085 172 L CA 1.187 56.013 54.840 -0.024 0.000 0.755 172 L CB -0.274 41.782 42.059 -0.003 0.000 0.904 172 L HN 0.361 nan 8.230 nan 0.000 0.435 173 I N -0.792 119.816 120.570 0.063 0.000 2.286 173 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 173 I C 2.446 178.570 176.117 0.011 0.000 1.104 173 I CA 1.196 62.532 61.300 0.061 0.000 1.397 173 I CB -0.476 37.559 38.000 0.059 0.000 1.072 173 I HN 0.149 nan 8.210 nan 0.000 0.417 174 T N 1.298 115.845 114.554 -0.011 0.000 2.778 174 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 174 T C 1.843 176.505 174.700 -0.063 0.000 1.050 174 T CA 1.303 63.385 62.100 -0.029 0.000 1.137 174 T CB -0.280 68.578 68.868 -0.016 0.000 0.860 174 T HN 0.271 nan 8.240 nan 0.000 0.468 175 L N -0.171 120.989 121.223 -0.105 0.000 2.395 175 L HA 0.198 4.538 4.340 -0.000 0.000 0.218 175 L C 1.835 178.633 176.870 -0.120 0.000 1.130 175 L CA 0.683 55.462 54.840 -0.102 0.000 0.826 175 L CB -0.122 41.874 42.059 -0.106 0.000 0.941 175 L HN 0.543 nan 8.230 nan 0.000 0.451 176 G N -1.374 107.364 108.800 -0.103 0.000 2.147 176 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.128 176 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.128 176 G C -0.009 174.768 174.900 -0.205 0.000 1.026 176 G CA -0.756 44.259 45.100 -0.142 0.000 0.693 176 G HN 0.275 nan 8.290 nan 0.000 0.499 177 H N 0.259 119.305 119.070 -0.040 0.000 2.511 177 H HA 0.578 5.133 4.556 -0.000 0.000 0.346 177 H C 0.672 175.994 175.328 -0.009 0.000 1.128 177 H CA 0.826 56.855 56.048 -0.032 0.000 1.342 177 H CB 1.894 31.634 29.762 -0.037 0.000 1.470 177 H HN 0.152 nan 8.280 nan 0.000 0.546 178 S N 1.134 116.899 115.700 0.107 0.000 2.691 178 S HA 0.075 4.545 4.470 -0.000 0.000 0.258 178 S C 1.240 175.900 174.600 0.100 0.000 1.078 178 S CA -0.224 58.031 58.200 0.091 0.000 1.000 178 S CB 0.782 64.021 63.200 0.064 0.000 0.942 178 S HN 0.727 nan 8.310 nan 0.000 0.521 179 R N 1.744 122.241 120.500 -0.004 0.000 2.247 179 R HA 0.775 5.115 4.340 -0.000 0.000 0.329 179 R C -0.768 175.329 176.300 -0.338 0.000 1.014 179 R CA -0.264 55.652 56.100 -0.307 0.000 0.907 179 R CB -0.710 29.276 30.300 -0.523 0.000 1.146 179 R HN 0.406 nan 8.270 nan 0.000 0.499 180 I N 2.221 122.698 120.570 -0.155 0.000 2.418 180 I HA 0.582 4.752 4.170 -0.000 0.000 0.287 180 I C 0.585 176.790 176.117 0.147 0.000 1.008 180 I CA -1.154 60.154 61.300 0.014 0.000 1.104 180 I CB 2.046 40.183 38.000 0.229 0.000 1.264 180 I HN 0.743 nan 8.210 nan 0.000 0.438 181 A N 6.075 128.881 122.820 -0.024 0.000 2.259 181 A HA 0.713 5.033 4.320 -0.000 0.000 0.278 181 A C -1.126 176.443 177.584 -0.025 0.000 1.107 181 A CA -0.136 51.941 52.037 0.068 0.000 0.828 181 A CB 0.772 19.747 19.000 -0.041 0.000 1.111 181 A HN 0.638 nan 8.150 nan 0.000 0.498 182 F N 0.034 119.849 119.950 -0.225 0.000 2.730 182 F HA 0.515 5.041 4.527 -0.000 0.000 0.335 182 F C -0.987 174.719 175.800 -0.155 0.000 1.212 182 F CA -0.463 57.295 58.000 -0.404 0.000 1.016 182 F CB 1.265 39.783 39.000 -0.802 0.000 1.290 182 F HN 0.380 nan 8.300 nan 0.000 0.495 183 I N 5.180 125.482 120.570 -0.447 0.000 2.291 183 I HA 0.207 4.377 4.170 -0.000 0.000 0.290 183 I C 0.462 176.307 176.117 -0.454 0.000 1.050 183 I CA -0.074 61.053 61.300 -0.289 0.000 1.245 183 I CB 0.989 38.863 38.000 -0.210 0.000 1.405 183 I HN 0.515 nan 8.210 nan 0.000 0.478 184 S N 3.976 119.593 115.700 -0.138 0.000 2.681 184 S HA 0.579 5.049 4.470 -0.000 0.000 0.270 184 S C 0.756 175.349 174.600 -0.012 0.000 1.209 184 S CA -0.231 57.991 58.200 0.037 0.000 0.988 184 S CB 1.158 64.569 63.200 0.352 0.000 1.006 184 S HN 0.695 nan 8.310 nan 0.000 0.558 185 G N 0.641 109.428 108.800 -0.022 0.000 2.479 185 G HA2 0.314 4.274 3.960 -0.000 0.000 0.275 185 G HA3 0.314 4.274 3.960 -0.000 0.000 0.275 185 G C 0.249 174.983 174.900 -0.277 0.000 1.421 185 G CA 0.146 44.991 45.100 -0.425 0.000 1.059 185 G HN 0.939 nan 8.290 nan 0.000 0.535 186 T N -3.066 111.269 114.554 -0.365 0.000 2.856 186 T HA 0.405 4.754 4.350 -0.000 0.000 0.306 186 T C 1.675 176.330 174.700 -0.075 0.000 1.062 186 T CA 0.489 62.487 62.100 -0.170 0.000 1.083 186 T CB 1.235 70.011 68.868 -0.154 0.000 0.984 186 T HN 0.985 nan 8.240 nan 0.000 0.542 187 A N 1.800 124.603 122.820 -0.028 0.000 2.024 187 A HA 0.030 4.350 4.320 -0.000 0.000 0.220 187 A C 2.222 179.813 177.584 0.013 0.000 1.164 187 A CA 1.539 53.579 52.037 0.005 0.000 0.643 187 A CB -1.033 17.971 19.000 0.007 0.000 0.806 187 A HN 0.979 nan 8.150 nan 0.000 0.451 188 I N -5.145 115.426 120.570 0.001 0.000 3.783 188 I HA 0.158 4.328 4.170 -0.000 0.000 0.310 188 I C 0.840 176.968 176.117 0.018 0.000 1.274 188 I CA -0.208 61.095 61.300 0.006 0.000 1.294 188 I CB -0.360 37.637 38.000 -0.006 0.000 1.051 188 I HN 0.124 nan 8.210 nan 0.000 0.435 189 H N 4.518 123.552 119.070 -0.060 0.000 2.819 189 H HA 0.051 4.606 4.556 -0.000 0.000 0.303 189 H C 0.577 175.932 175.328 0.046 0.000 1.058 189 H CA 0.153 56.182 56.048 -0.031 0.000 1.471 189 H CB 1.011 30.668 29.762 -0.176 0.000 1.480 189 H HN 0.395 nan 8.280 nan 0.000 0.517 190 D N 2.337 122.924 120.400 0.312 0.000 2.178 190 D HA -0.133 4.507 4.640 -0.000 0.000 0.202 190 D C 1.197 177.687 176.300 0.317 0.000 0.974 190 D CA 0.843 54.992 54.000 0.247 0.000 0.841 190 D CB -0.278 40.611 40.800 0.148 0.000 0.953 190 D HN 0.436 nan 8.370 nan 0.000 0.478 191 T N 0.986 115.844 114.554 0.507 0.000 2.746 191 T HA -0.059 4.291 4.350 -0.000 0.000 0.267 191 T C 2.182 177.086 174.700 0.341 0.000 1.039 191 T CA 1.899 64.207 62.100 0.346 0.000 1.142 191 T CB -0.392 68.648 68.868 0.287 0.000 0.866 191 T HN 0.395 nan 8.240 nan 0.000 0.444 192 A N 1.370 124.415 122.820 0.376 0.000 1.902 192 A HA -0.132 4.187 4.320 -0.000 0.000 0.217 192 A C 2.407 180.150 177.584 0.265 0.000 1.181 192 A CA 1.139 53.375 52.037 0.331 0.000 0.623 192 A CB -0.446 18.573 19.000 0.033 0.000 0.818 192 A HN 0.341 nan 8.150 nan 0.000 0.443 193 Q N -0.411 119.504 119.800 0.192 0.000 2.079 193 Q HA -0.088 4.252 4.340 -0.000 0.000 0.200 193 Q C 2.224 178.290 176.000 0.109 0.000 0.974 193 Q CA 1.191 57.071 55.803 0.128 0.000 0.840 193 Q CB -0.392 28.404 28.738 0.096 0.000 0.898 193 Q HN 0.656 nan 8.270 nan 0.000 0.430 194 R N 0.442 121.021 120.500 0.131 0.000 2.127 194 R HA -0.087 4.253 4.340 -0.000 0.000 0.238 194 R C 2.290 178.657 176.300 0.112 0.000 1.134 194 R CA 1.086 57.250 56.100 0.106 0.000 0.975 194 R CB -0.052 30.314 30.300 0.110 0.000 0.865 194 R HN 0.198 nan 8.270 nan 0.000 0.447 195 R N 0.074 120.677 120.500 0.173 0.000 2.119 195 R HA -0.042 4.298 4.340 -0.000 0.000 0.222 195 R C 2.194 178.582 176.300 0.147 0.000 1.088 195 R CA 0.770 57.005 56.100 0.223 0.000 0.984 195 R CB -0.073 30.422 30.300 0.324 0.000 0.884 195 R HN 0.099 nan 8.270 nan 0.000 0.447 196 K N 1.406 121.803 120.400 -0.006 0.000 2.057 196 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 196 K C 1.690 178.166 176.600 -0.206 0.000 1.049 196 K CA 1.439 57.417 56.287 -0.514 0.000 0.931 196 K CB 0.128 32.448 32.500 -0.300 0.000 0.714 196 K HN 0.182 nan 8.250 nan 0.000 0.440 197 E N -0.645 119.517 120.200 -0.064 0.000 2.070 197 E HA -0.193 4.157 4.350 -0.000 0.000 0.197 197 E C 1.985 178.571 176.600 -0.022 0.000 1.004 197 E CA 1.303 57.683 56.400 -0.033 0.000 0.805 197 E CB -0.209 29.492 29.700 0.001 0.000 0.744 197 E HN 0.529 nan 8.360 nan 0.000 0.451 198 G N 0.612 109.426 108.800 0.023 0.000 2.402 198 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.216 198 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.216 198 G C 1.445 176.383 174.900 0.065 0.000 1.162 198 G CA 0.936 46.067 45.100 0.050 0.000 0.777 198 G HN 0.382 nan 8.290 nan 0.000 0.539 199 Y N 1.177 121.444 120.300 -0.054 0.000 2.181 199 Y HA -0.071 4.479 4.550 -0.000 0.000 0.288 199 Y C 2.460 178.328 175.900 -0.053 0.000 1.146 199 Y CA 1.498 59.575 58.100 -0.038 0.000 1.164 199 Y CB -0.279 38.134 38.460 -0.079 0.000 0.982 199 Y HN 0.119 nan 8.280 nan 0.000 0.515 200 L N 0.350 121.319 121.223 -0.424 0.000 1.994 200 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 200 L C 2.567 179.293 176.870 -0.240 0.000 1.071 200 L CA 1.988 56.570 54.840 -0.430 0.000 0.745 200 L CB -0.698 41.220 42.059 -0.235 0.000 0.892 200 L HN 0.211 nan 8.230 nan 0.000 0.431 201 E N -0.591 119.529 120.200 -0.134 0.000 2.171 201 E HA -0.210 4.140 4.350 -0.000 0.000 0.197 201 E C 1.961 178.524 176.600 -0.062 0.000 0.997 201 E CA 1.773 58.128 56.400 -0.075 0.000 0.810 201 E CB 0.100 29.777 29.700 -0.038 0.000 0.738 201 E HN 0.405 nan 8.360 nan 0.000 0.467 202 T N 0.174 114.690 114.554 -0.064 0.000 2.978 202 T HA 0.016 4.366 4.350 -0.000 0.000 0.262 202 T C 1.718 176.388 174.700 -0.051 0.000 1.063 202 T CA 0.383 62.465 62.100 -0.029 0.000 1.140 202 T CB 0.009 68.890 68.868 0.022 0.000 0.886 202 T HN 0.123 nan 8.240 nan 0.000 0.470 203 L N 0.765 121.911 121.223 -0.128 0.000 2.131 203 L HA -0.034 4.306 4.340 -0.000 0.000 0.210 203 L C 2.892 179.720 176.870 -0.071 0.000 1.092 203 L CA 1.059 55.831 54.840 -0.113 0.000 0.759 203 L CB -0.522 41.404 42.059 -0.221 0.000 0.903 203 L HN 0.259 nan 8.230 nan 0.000 0.435 204 A N -0.676 122.097 122.820 -0.079 0.000 1.935 204 A HA -0.029 4.291 4.320 -0.000 0.000 0.214 204 A C 2.621 180.187 177.584 -0.031 0.000 1.178 204 A CA 1.400 53.406 52.037 -0.052 0.000 0.640 204 A CB -0.600 18.366 19.000 -0.058 0.000 0.825 204 A HN 0.423 nan 8.150 nan 0.000 0.447 205 S N 0.456 116.140 115.700 -0.026 0.000 2.355 205 S HA 0.157 4.627 4.470 -0.000 0.000 0.222 205 S C 2.197 176.794 174.600 -0.005 0.000 1.031 205 S CA 1.807 60.000 58.200 -0.012 0.000 0.993 205 S CB -0.566 62.631 63.200 -0.006 0.000 0.859 205 S HN 0.958 nan 8.310 nan 0.000 0.453 206 A N 0.086 122.904 122.820 -0.003 0.000 2.015 206 A HA 0.423 4.743 4.320 -0.000 0.000 0.219 206 A C 1.841 179.427 177.584 0.004 0.000 1.163 206 A CA 1.279 53.319 52.037 0.005 0.000 0.646 206 A CB -0.984 18.024 19.000 0.014 0.000 0.806 206 A HN 1.925 nan 8.150 nan 0.000 0.448 207 G N -1.162 107.635 108.800 -0.004 0.000 2.370 207 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.268 207 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.268 207 G C -0.293 174.611 174.900 0.007 0.000 1.122 207 G CA 0.263 45.362 45.100 -0.003 0.000 0.963 207 G HN 0.489 nan 8.290 nan 0.000 0.500 208 L N -1.135 120.093 121.223 0.009 0.000 2.279 208 L HA 0.959 5.299 4.340 -0.000 0.000 0.262 208 L C 1.157 178.052 176.870 0.042 0.000 1.019 208 L CA -1.065 53.797 54.840 0.038 0.000 0.823 208 L CB 1.226 43.319 42.059 0.058 0.000 1.358 208 L HN 0.464 nan 8.230 nan 0.000 0.432 209 R N 0.508 121.066 120.500 0.096 0.000 2.594 209 R HA 0.625 4.965 4.340 -0.000 0.000 0.272 209 R C -0.255 176.126 176.300 0.135 0.000 1.074 209 R CA -0.104 56.049 56.100 0.089 0.000 1.105 209 R CB 0.931 31.316 30.300 0.141 0.000 1.008 209 R HN 0.590 nan 8.270 nan 0.000 0.472 210 S N -0.042 115.638 115.700 -0.033 0.000 2.541 210 S HA 0.488 4.958 4.470 -0.000 0.000 0.271 210 S C -1.354 173.028 174.600 -0.363 0.000 1.133 210 S CA -0.556 57.612 58.200 -0.053 0.000 0.876 210 S CB 1.251 64.447 63.200 -0.008 0.000 1.105 210 S HN 0.759 nan 8.310 nan 0.000 0.470 211 E N 0.878 120.696 120.200 -0.636 0.000 2.299 211 E HA 0.611 4.961 4.350 -0.000 0.000 0.260 211 E C 0.583 177.005 176.600 -0.296 0.000 0.944 211 E CA -0.712 55.289 56.400 -0.665 0.000 0.815 211 E CB 1.534 30.470 29.700 -1.272 0.000 1.252 211 E HN 0.594 nan 8.360 nan 0.000 0.418 212 A N 0.982 123.676 122.820 -0.210 0.000 1.930 212 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 212 A C 2.008 179.582 177.584 -0.017 0.000 1.175 212 A CA 1.870 53.861 52.037 -0.076 0.000 0.627 212 A CB -0.616 18.345 19.000 -0.064 0.000 0.815 212 A HN 0.600 nan 8.150 nan 0.000 0.443 213 A N -1.573 121.209 122.820 -0.062 0.000 2.067 213 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 213 A C 1.720 179.468 177.584 0.273 0.000 1.158 213 A CA 1.144 53.224 52.037 0.073 0.000 0.661 213 A CB -0.652 18.388 19.000 0.067 0.000 0.801 213 A HN 0.742 nan 8.150 nan 0.000 0.452 214 W N -0.510 120.838 121.300 0.079 0.000 2.905 214 W HA 0.274 4.934 4.660 -0.000 0.000 0.251 214 W C 0.013 176.612 176.519 0.132 0.000 1.305 214 W CA -0.441 56.965 57.345 0.103 0.000 1.465 214 W CB -0.817 28.722 29.460 0.133 0.000 1.122 214 W HN -0.041 nan 8.180 nan 0.000 0.659 215 V N 1.759 121.877 119.914 0.339 0.000 2.328 215 V HA 0.308 4.428 4.120 -0.000 0.000 0.278 215 V C -0.133 176.082 176.094 0.201 0.000 1.021 215 V CA -0.735 61.738 62.300 0.289 0.000 0.838 215 V CB 1.467 33.452 31.823 0.270 0.000 0.999 215 V HN -0.393 nan 8.190 nan 0.000 0.447 216 V N 4.185 124.206 119.914 0.179 0.000 2.448 216 V HA 0.423 4.542 4.120 -0.000 0.000 0.295 216 V C -0.287 175.866 176.094 0.099 0.000 1.025 216 V CA -0.752 61.615 62.300 0.113 0.000 0.859 216 V CB 2.071 33.941 31.823 0.079 0.000 0.988 216 V HN 0.773 nan 8.190 nan 0.000 0.431 217 D N 3.052 123.497 120.400 0.075 0.000 2.304 217 D HA 0.625 5.265 4.640 -0.000 0.000 0.250 217 D C 0.391 176.693 176.300 0.004 0.000 1.107 217 D CA 0.427 54.456 54.000 0.047 0.000 0.885 217 D CB 2.426 43.246 40.800 0.034 0.000 1.192 217 D HN 0.660 nan 8.370 nan 0.000 0.436 218 A N 1.669 124.470 122.820 -0.031 0.000 1.721 218 A HA 0.748 5.068 4.320 -0.000 0.000 0.162 218 A C 0.477 178.009 177.584 -0.086 0.000 1.771 218 A CA 0.653 52.663 52.037 -0.045 0.000 1.560 218 A CB 0.621 19.599 19.000 -0.038 0.000 1.297 218 A HN 0.677 nan 8.150 nan 0.000 0.965 219 G N -2.863 105.871 108.800 -0.109 0.000 2.316 219 G HA2 0.337 4.297 3.960 -0.000 0.000 0.296 219 G HA3 0.337 4.297 3.960 -0.000 0.000 0.296 219 G C -0.558 174.346 174.900 0.005 0.000 1.399 219 G CA -0.170 44.835 45.100 -0.159 0.000 0.833 219 G HN 0.503 nan 8.290 nan 0.000 0.565 220 W N -0.006 121.267 121.300 -0.046 0.000 2.678 220 W HA 0.220 4.880 4.660 -0.000 0.000 0.256 220 W C 0.774 177.252 176.519 -0.068 0.000 1.280 220 W CA 0.007 57.311 57.345 -0.069 0.000 1.345 220 W CB 0.537 29.959 29.460 -0.063 0.000 1.118 220 W HN 0.226 nan 8.180 nan 0.000 0.629 221 E N -0.296 119.996 120.200 0.155 0.000 2.222 221 E HA 0.275 4.625 4.350 -0.000 0.000 0.267 221 E C 0.950 177.563 176.600 0.022 0.000 0.963 221 E CA -0.061 56.382 56.400 0.073 0.000 0.837 221 E CB 1.262 30.995 29.700 0.055 0.000 1.183 221 E HN -0.109 nan 8.360 nan 0.000 0.403 222 A N 2.201 125.019 122.820 -0.003 0.000 1.903 222 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 222 A C 1.470 179.042 177.584 -0.020 0.000 1.191 222 A CA 2.571 54.594 52.037 -0.024 0.000 0.638 222 A CB -0.668 18.311 19.000 -0.035 0.000 0.823 222 A HN 0.682 nan 8.150 nan 0.000 0.451 223 D N -0.054 120.339 120.400 -0.012 0.000 2.183 223 D HA 0.075 4.715 4.640 -0.000 0.000 0.203 223 D C 1.788 178.080 176.300 -0.013 0.000 0.969 223 D CA 1.419 55.411 54.000 -0.013 0.000 0.842 223 D CB -0.741 40.053 40.800 -0.009 0.000 0.957 223 D HN 0.415 nan 8.370 nan 0.000 0.484 224 A N 1.061 123.875 122.820 -0.009 0.000 1.873 224 A HA 0.105 4.425 4.320 -0.000 0.000 0.215 224 A C 2.467 180.039 177.584 -0.020 0.000 1.186 224 A CA 1.951 53.979 52.037 -0.014 0.000 0.616 224 A CB -1.404 17.586 19.000 -0.016 0.000 0.823 224 A HN 0.363 nan 8.150 nan 0.000 0.442 225 G N -0.744 108.043 108.800 -0.022 0.000 2.440 225 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.218 225 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.218 225 G C 1.837 176.713 174.900 -0.040 0.000 1.154 225 G CA 1.368 46.445 45.100 -0.039 0.000 0.767 225 G HN 0.477 nan 8.290 nan 0.000 0.552 226 S N 0.916 116.595 115.700 -0.035 0.000 2.368 226 S HA 0.010 4.480 4.470 -0.000 0.000 0.225 226 S C 2.804 177.390 174.600 -0.024 0.000 1.030 226 S CA 1.186 59.364 58.200 -0.036 0.000 0.999 226 S CB -0.377 62.802 63.200 -0.035 0.000 0.844 226 S HN 0.594 nan 8.310 nan 0.000 0.459 227 A N 1.658 124.468 122.820 -0.016 0.000 1.877 227 A HA 0.061 4.381 4.320 -0.000 0.000 0.216 227 A C 2.367 179.953 177.584 0.003 0.000 1.186 227 A CA 1.787 53.821 52.037 -0.005 0.000 0.620 227 A CB -1.164 17.834 19.000 -0.004 0.000 0.822 227 A HN 0.521 nan 8.150 nan 0.000 0.443 228 A N -0.651 122.166 122.820 -0.004 0.000 1.933 228 A HA -0.055 4.264 4.320 -0.000 0.000 0.218 228 A C 2.141 179.732 177.584 0.011 0.000 1.175 228 A CA 1.600 53.639 52.037 0.003 0.000 0.628 228 A CB -0.480 18.511 19.000 -0.016 0.000 0.814 228 A HN 0.472 nan 8.150 nan 0.000 0.444 229 L N 0.181 121.401 121.223 -0.005 0.000 2.027 229 L HA -0.160 4.180 4.340 -0.000 0.000 0.206 229 L C 1.927 178.822 176.870 0.043 0.000 1.074 229 L CA 2.271 57.111 54.840 0.000 0.000 0.745 229 L CB -1.567 40.471 42.059 -0.036 0.000 0.898 229 L HN 0.492 nan 8.230 nan 0.000 0.433 230 N N -1.058 117.659 118.700 0.030 0.000 2.094 230 N HA -0.202 4.538 4.740 -0.000 0.000 0.191 230 N C 1.537 177.122 175.510 0.124 0.000 1.023 230 N CA 2.345 55.438 53.050 0.071 0.000 0.857 230 N CB -0.017 38.492 38.487 0.036 0.000 1.013 230 N HN 0.364 nan 8.380 nan 0.000 0.426 231 T N 0.741 115.344 114.554 0.082 0.000 2.821 231 T HA -0.030 4.320 4.350 -0.000 0.000 0.267 231 T C 1.900 176.656 174.700 0.093 0.000 1.046 231 T CA 0.692 62.839 62.100 0.078 0.000 1.139 231 T CB -0.223 68.679 68.868 0.057 0.000 0.871 231 T HN 0.156 nan 8.240 nan 0.000 0.454 232 L N -0.408 120.874 121.223 0.099 0.000 2.141 232 L HA -0.046 4.294 4.340 -0.000 0.000 0.209 232 L C 2.376 179.314 176.870 0.114 0.000 1.094 232 L CA 1.261 56.163 54.840 0.102 0.000 0.763 232 L CB -0.472 41.631 42.059 0.073 0.000 0.908 232 L HN 0.264 nan 8.230 nan 0.000 0.437 233 Y N 0.524 120.828 120.300 0.007 0.000 2.220 233 Y HA -0.122 4.428 4.550 -0.000 0.000 0.291 233 Y C 2.706 178.615 175.900 0.015 0.000 1.129 233 Y CA 1.350 59.452 58.100 0.002 0.000 1.161 233 Y CB 0.036 38.492 38.460 -0.007 0.000 0.997 233 Y HN -0.056 nan 8.280 nan 0.000 0.522 234 R N -0.879 119.645 120.500 0.039 0.000 2.066 234 R HA 0.048 4.388 4.340 -0.000 0.000 0.224 234 R C 2.478 178.752 176.300 -0.043 0.000 1.122 234 R CA 1.027 57.101 56.100 -0.043 0.000 0.974 234 R CB -0.726 29.611 30.300 0.062 0.000 0.871 234 R HN 0.443 nan 8.270 nan 0.000 0.435 235 G N 0.410 109.219 108.800 0.014 0.000 2.408 235 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.213 235 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.213 235 G C 1.120 176.049 174.900 0.049 0.000 1.177 235 G CA 0.573 45.692 45.100 0.031 0.000 0.802 235 G HN 0.367 nan 8.290 nan 0.000 0.533 236 A N -0.599 122.267 122.820 0.076 0.000 2.500 236 A HA 0.488 4.808 4.320 -0.000 0.000 0.267 236 A C 1.293 178.921 177.584 0.073 0.000 1.290 236 A CA 1.259 53.384 52.037 0.147 0.000 0.928 236 A CB -1.204 17.963 19.000 0.279 0.000 1.066 236 A HN 1.523 nan 8.150 nan 0.000 0.516 237 N N -0.683 117.999 118.700 -0.031 0.000 2.721 237 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 237 N C 0.131 175.591 175.510 -0.083 0.000 1.072 237 N CA 1.013 53.999 53.050 -0.106 0.000 0.710 237 N CB -2.393 36.064 38.487 -0.051 0.000 0.993 237 N HN 1.049 nan 8.380 nan 0.000 0.547 238 L N 0.174 121.371 121.223 -0.044 0.000 2.559 238 L HA 0.480 4.820 4.340 -0.000 0.000 0.274 238 L C 1.701 178.603 176.870 0.053 0.000 1.205 238 L CA 1.772 56.609 54.840 -0.006 0.000 0.907 238 L CB 0.096 42.183 42.059 0.047 0.000 1.153 238 L HN 1.607 nan 8.230 nan 0.000 0.490 239 G N 1.326 110.130 108.800 0.008 0.000 2.148 239 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.254 239 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.254 239 G C 0.184 175.106 174.900 0.036 0.000 0.981 239 G CA 0.656 45.779 45.100 0.038 0.000 0.670 239 G HN 0.993 nan 8.290 nan 0.000 0.528 240 K N -1.071 119.330 120.400 0.002 0.000 2.354 240 K HA 1.013 5.332 4.320 -0.000 0.000 0.238 240 K C -0.439 176.157 176.600 -0.007 0.000 1.068 240 K CA 0.420 56.704 56.287 -0.006 0.000 0.925 240 K CB -0.518 31.957 32.500 -0.042 0.000 1.286 240 K HN 0.714 nan 8.250 nan 0.000 0.500 241 P HA -0.146 nan 4.420 nan 0.000 0.215 241 P C 1.518 178.824 177.300 0.010 0.000 1.157 241 P CA 2.963 66.065 63.100 0.003 0.000 0.874 241 P CB -0.867 30.835 31.700 0.004 0.000 0.790 242 D N -1.365 119.044 120.400 0.016 0.000 2.149 242 D HA 0.235 4.875 4.640 -0.000 0.000 0.201 242 D C 1.482 177.810 176.300 0.047 0.000 0.972 242 D CA 0.934 54.961 54.000 0.045 0.000 0.835 242 D CB -1.064 39.770 40.800 0.056 0.000 0.966 242 D HN 0.679 nan 8.370 nan 0.000 0.476 243 G N 0.386 109.185 108.800 -0.002 0.000 2.699 243 G HA2 0.425 4.385 3.960 -0.000 0.000 0.246 243 G HA3 0.425 4.385 3.960 -0.000 0.000 0.246 243 G C -2.413 172.367 174.900 -0.201 0.000 1.219 243 G CA -0.457 44.605 45.100 -0.065 0.000 0.866 243 G HN 0.248 nan 8.290 nan 0.000 0.572 244 P HA 0.126 nan 4.420 nan 0.000 0.269 244 P C 0.917 178.070 177.300 -0.245 0.000 1.209 244 P CA 0.207 62.968 63.100 -0.565 0.000 0.776 244 P CB 0.751 31.948 31.700 -0.840 0.000 0.876 245 T N -1.563 112.911 114.554 -0.134 0.000 3.054 245 T HA 0.565 4.915 4.350 -0.000 0.000 0.255 245 T C 0.392 175.032 174.700 -0.100 0.000 1.035 245 T CA -0.110 61.996 62.100 0.009 0.000 0.941 245 T CB 0.071 69.074 68.868 0.224 0.000 1.026 245 T HN 0.484 nan 8.240 nan 0.000 0.533 246 A N 0.266 122.935 122.820 -0.252 0.000 2.587 246 A HA 0.810 5.130 4.320 -0.000 0.000 0.293 246 A C -1.609 175.838 177.584 -0.228 0.000 1.087 246 A CA -0.803 51.008 52.037 -0.377 0.000 0.692 246 A CB 2.134 20.675 19.000 -0.765 0.000 1.291 246 A HN 0.584 nan 8.150 nan 0.000 0.407 247 V N 1.714 121.515 119.914 -0.188 0.000 2.711 247 V HA 0.548 4.668 4.120 -0.000 0.000 0.304 247 V C -1.155 174.842 176.094 -0.163 0.000 1.097 247 V CA -0.434 61.773 62.300 -0.156 0.000 0.906 247 V CB 1.865 33.602 31.823 -0.144 0.000 1.015 247 V HN 0.950 nan 8.190 nan 0.000 0.427 248 V N 7.242 127.046 119.914 -0.183 0.000 2.498 248 V HA 0.469 4.589 4.120 -0.000 0.000 0.279 248 V C -0.028 175.798 176.094 -0.447 0.000 1.048 248 V CA -0.244 61.927 62.300 -0.214 0.000 0.967 248 V CB 1.527 33.303 31.823 -0.079 0.000 0.988 248 V HN 0.649 nan 8.190 nan 0.000 0.473 249 V N 4.321 124.018 119.914 -0.363 0.000 2.448 249 V HA 0.448 4.568 4.120 -0.000 0.000 0.295 249 V C 1.014 176.902 176.094 -0.343 0.000 1.025 249 V CA 0.112 62.178 62.300 -0.391 0.000 0.859 249 V CB 1.321 33.010 31.823 -0.224 0.000 0.988 249 V HN 0.974 nan 8.190 nan 0.000 0.431 250 A N 3.633 126.222 122.820 -0.386 0.000 1.972 250 A HA 0.043 4.363 4.320 -0.000 0.000 0.219 250 A C 1.222 178.780 177.584 -0.043 0.000 1.169 250 A CA 1.687 53.642 52.037 -0.138 0.000 0.635 250 A CB 0.019 19.075 19.000 0.094 0.000 0.810 250 A HN 0.728 nan 8.150 nan 0.000 0.446 251 S N -3.079 112.597 115.700 -0.040 0.000 2.564 251 S HA 0.405 4.875 4.470 -0.000 0.000 0.274 251 S C 0.577 175.104 174.600 -0.122 0.000 1.124 251 S CA 0.052 58.152 58.200 -0.166 0.000 0.869 251 S CB 1.750 64.748 63.200 -0.336 0.000 1.105 251 S HN 0.490 nan 8.310 nan 0.000 0.472 252 V N 3.519 123.335 119.914 -0.162 0.000 2.427 252 V HA -0.078 4.042 4.120 -0.000 0.000 0.248 252 V C 1.701 177.719 176.094 -0.127 0.000 1.051 252 V CA 2.316 64.529 62.300 -0.144 0.000 1.048 252 V CB -0.801 30.926 31.823 -0.159 0.000 0.666 252 V HN 0.849 nan 8.190 nan 0.000 0.456 253 N N 1.106 119.740 118.700 -0.110 0.000 2.120 253 N HA -0.077 4.663 4.740 -0.000 0.000 0.188 253 N C 1.850 177.325 175.510 -0.058 0.000 1.024 253 N CA 1.747 54.745 53.050 -0.087 0.000 0.852 253 N CB -0.726 37.728 38.487 -0.055 0.000 1.003 253 N HN 0.571 nan 8.380 nan 0.000 0.424 254 A N 0.742 123.546 122.820 -0.026 0.000 1.933 254 A HA 0.041 4.361 4.320 -0.000 0.000 0.218 254 A C 2.309 179.853 177.584 -0.065 0.000 1.175 254 A CA 1.845 53.867 52.037 -0.025 0.000 0.628 254 A CB -0.836 18.169 19.000 0.010 0.000 0.814 254 A HN 0.311 nan 8.150 nan 0.000 0.444 255 A N -0.600 122.167 122.820 -0.087 0.000 1.933 255 A HA 0.015 4.335 4.320 -0.000 0.000 0.218 255 A C 2.197 179.721 177.584 -0.099 0.000 1.175 255 A CA 1.731 53.705 52.037 -0.105 0.000 0.628 255 A CB -0.816 18.113 19.000 -0.119 0.000 0.814 255 A HN 0.380 nan 8.150 nan 0.000 0.444 256 V N -0.113 119.741 119.914 -0.101 0.000 2.427 256 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 256 V C 2.797 178.842 176.094 -0.082 0.000 1.051 256 V CA 1.786 64.026 62.300 -0.101 0.000 1.048 256 V CB -1.380 30.369 31.823 -0.123 0.000 0.666 256 V HN 0.607 nan 8.190 nan 0.000 0.456 257 G N -0.191 108.565 108.800 -0.072 0.000 2.440 257 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.218 257 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.218 257 G C 1.778 176.639 174.900 -0.064 0.000 1.154 257 G CA 1.116 46.181 45.100 -0.059 0.000 0.767 257 G HN 0.599 nan 8.290 nan 0.000 0.552 258 A N 0.416 123.193 122.820 -0.072 0.000 1.877 258 A HA 0.060 4.379 4.320 -0.000 0.000 0.216 258 A C 2.361 179.896 177.584 -0.081 0.000 1.186 258 A CA 1.736 53.727 52.037 -0.076 0.000 0.620 258 A CB -0.536 18.411 19.000 -0.088 0.000 0.822 258 A HN 0.444 nan 8.150 nan 0.000 0.443 259 L N 0.409 121.582 121.223 -0.084 0.000 1.971 259 L HA -0.185 4.155 4.340 -0.000 0.000 0.215 259 L C 2.552 179.374 176.870 -0.078 0.000 1.072 259 L CA 2.829 57.619 54.840 -0.084 0.000 0.758 259 L CB -1.003 41.004 42.059 -0.087 0.000 0.889 259 L HN 0.333 nan 8.230 nan 0.000 0.433 260 S N -1.179 114.479 115.700 -0.070 0.000 2.365 260 S HA -0.233 4.236 4.470 -0.000 0.000 0.225 260 S C 1.825 176.383 174.600 -0.069 0.000 1.039 260 S CA 1.935 60.099 58.200 -0.061 0.000 1.033 260 S CB -0.749 62.420 63.200 -0.051 0.000 0.887 260 S HN 0.632 nan 8.310 nan 0.000 0.447 261 T N 1.965 116.473 114.554 -0.076 0.000 2.857 261 T HA 0.085 4.435 4.350 -0.000 0.000 0.266 261 T C 2.162 176.785 174.700 -0.128 0.000 1.048 261 T CA 0.973 63.017 62.100 -0.093 0.000 1.139 261 T CB -0.468 68.350 68.868 -0.083 0.000 0.874 261 T HN 0.451 nan 8.240 nan 0.000 0.455 262 A N 1.363 124.113 122.820 -0.117 0.000 1.892 262 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 262 A C 2.258 179.768 177.584 -0.124 0.000 1.188 262 A CA 1.454 53.415 52.037 -0.128 0.000 0.631 262 A CB -0.889 18.054 19.000 -0.095 0.000 0.822 262 A HN 0.484 nan 8.150 nan 0.000 0.447 263 L N -1.562 119.603 121.223 -0.096 0.000 2.072 263 L HA -0.135 4.205 4.340 -0.000 0.000 0.205 263 L C 2.892 179.715 176.870 -0.078 0.000 1.079 263 L CA 1.215 56.009 54.840 -0.077 0.000 0.752 263 L CB -0.453 41.570 42.059 -0.059 0.000 0.906 263 L HN 0.352 nan 8.230 nan 0.000 0.436 264 R N 0.064 120.514 120.500 -0.083 0.000 2.083 264 R HA -0.183 4.157 4.340 -0.000 0.000 0.237 264 R C 2.290 178.529 176.300 -0.103 0.000 1.137 264 R CA 1.364 57.417 56.100 -0.078 0.000 0.951 264 R CB -0.534 29.721 30.300 -0.075 0.000 0.851 264 R HN 0.307 nan 8.270 nan 0.000 0.434 265 L N -1.010 120.113 121.223 -0.167 0.000 2.079 265 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 265 L C 1.463 178.239 176.870 -0.158 0.000 1.081 265 L CA 1.465 56.157 54.840 -0.245 0.000 0.752 265 L CB -0.204 41.541 42.059 -0.523 0.000 0.896 265 L HN 0.633 nan 8.230 nan 0.000 0.433 266 G N -0.895 107.836 108.800 -0.115 0.000 2.159 266 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.170 266 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.170 266 G C 0.020 174.895 174.900 -0.041 0.000 1.007 266 G CA -0.618 44.448 45.100 -0.058 0.000 0.672 266 G HN 0.107 nan 8.290 nan 0.000 0.507 267 L N 1.240 122.423 121.223 -0.067 0.000 2.360 267 L HA 0.641 4.981 4.340 -0.000 0.000 0.276 267 L C 1.391 178.239 176.870 -0.036 0.000 1.121 267 L CA -0.289 54.531 54.840 -0.033 0.000 0.845 267 L CB 0.497 42.533 42.059 -0.039 0.000 1.143 267 L HN 0.425 nan 8.230 nan 0.000 0.452 268 R N 3.450 123.938 120.500 -0.020 0.000 2.491 268 R HA 0.549 4.889 4.340 -0.000 0.000 0.283 268 R C -0.669 175.610 176.300 -0.034 0.000 1.072 268 R CA -0.306 55.778 56.100 -0.027 0.000 1.048 268 R CB 0.460 30.752 30.300 -0.015 0.000 0.983 268 R HN 0.457 nan 8.270 nan 0.000 0.450 269 V N 4.908 124.789 119.914 -0.055 0.000 2.487 269 V HA 0.442 4.562 4.120 -0.000 0.000 0.298 269 V C -1.617 174.432 176.094 -0.075 0.000 1.028 269 V CA -1.348 60.914 62.300 -0.062 0.000 0.860 269 V CB 2.353 34.127 31.823 -0.082 0.000 0.991 269 V HN 0.953 nan 8.190 nan 0.000 0.427 270 P HA 0.155 nan 4.420 nan 0.000 0.261 270 P C 0.754 178.059 177.300 0.008 0.000 1.268 270 P CA 0.132 63.223 63.100 -0.015 0.000 0.833 270 P CB 0.705 32.407 31.700 0.003 0.000 1.231 271 E N 0.532 120.731 120.200 -0.002 0.000 2.051 271 E HA -0.151 4.198 4.350 -0.000 0.000 0.192 271 E C 1.455 178.064 176.600 0.014 0.000 0.991 271 E CA 1.411 57.815 56.400 0.005 0.000 0.799 271 E CB -0.446 29.253 29.700 -0.001 0.000 0.748 271 E HN 0.241 nan 8.360 nan 0.000 0.449 272 D N -0.833 119.573 120.400 0.010 0.000 2.327 272 D HA 0.118 4.758 4.640 -0.000 0.000 0.205 272 D C -0.154 176.160 176.300 0.023 0.000 0.989 272 D CA 0.245 54.256 54.000 0.018 0.000 0.873 272 D CB 0.676 41.487 40.800 0.018 0.000 0.955 272 D HN 0.000 nan 8.370 nan 0.000 0.515 273 L N -0.098 121.131 121.223 0.010 0.000 2.565 273 L HA 0.332 4.672 4.340 -0.000 0.000 0.261 273 L C -1.465 175.382 176.870 -0.038 0.000 0.932 273 L CA -0.367 54.464 54.840 -0.014 0.000 0.878 273 L CB 2.348 44.388 42.059 -0.031 0.000 1.333 273 L HN -0.398 nan 8.230 nan 0.000 0.409 274 S N 5.403 121.047 115.700 -0.093 0.000 2.442 274 S HA 0.748 5.218 4.470 -0.000 0.000 0.297 274 S C -0.433 174.079 174.600 -0.146 0.000 1.131 274 S CA -0.363 57.764 58.200 -0.122 0.000 1.092 274 S CB 0.456 63.550 63.200 -0.177 0.000 0.998 274 S HN 0.483 nan 8.310 nan 0.000 0.478 275 I N 3.632 124.146 120.570 -0.094 0.000 2.406 275 I HA 0.493 4.663 4.170 -0.000 0.000 0.290 275 I C -0.835 175.238 176.117 -0.073 0.000 0.999 275 I CA -0.863 60.379 61.300 -0.097 0.000 1.124 275 I CB 1.749 39.691 38.000 -0.097 0.000 1.289 275 I HN 0.199 nan 8.210 nan 0.000 0.441 276 V N 4.613 124.481 119.914 -0.076 0.000 2.540 276 V HA 0.695 4.815 4.120 -0.000 0.000 0.302 276 V C 0.456 176.491 176.094 -0.099 0.000 1.035 276 V CA -0.503 61.757 62.300 -0.066 0.000 0.873 276 V CB 1.712 33.526 31.823 -0.016 0.000 0.992 276 V HN 0.904 nan 8.190 nan 0.000 0.428 277 G N 3.462 112.199 108.800 -0.104 0.000 2.471 277 G HA2 0.787 4.747 3.960 -0.000 0.000 0.332 277 G HA3 0.787 4.747 3.960 -0.000 0.000 0.332 277 G C -0.948 173.888 174.900 -0.106 0.000 1.176 277 G CA -0.710 44.319 45.100 -0.119 0.000 0.949 277 G HN 0.603 nan 8.290 nan 0.000 0.488 278 I N 1.485 121.986 120.570 -0.115 0.000 2.404 278 I HA 0.313 4.483 4.170 -0.000 0.000 0.293 278 I C -0.493 175.539 176.117 -0.142 0.000 0.992 278 I CA -0.630 60.609 61.300 -0.102 0.000 1.149 278 I CB 1.432 39.387 38.000 -0.076 0.000 1.315 278 I HN 0.490 nan 8.210 nan 0.000 0.446 279 N N 2.746 121.371 118.700 -0.124 0.000 5.180 279 N HA -0.125 4.615 4.740 -0.000 0.000 0.366 279 N C -1.008 174.430 175.510 -0.119 0.000 1.572 279 N CA 0.428 53.399 53.050 -0.131 0.000 2.673 279 N CB -0.185 38.193 38.487 -0.182 0.000 0.511 279 N HN 0.624 nan 8.380 nan 0.000 0.723 280 T N 0.865 115.358 114.554 -0.102 0.000 2.921 280 T HA 0.726 5.076 4.350 -0.000 0.000 0.297 280 T C -0.057 174.595 174.700 -0.080 0.000 1.013 280 T CA -0.467 61.580 62.100 -0.088 0.000 0.990 280 T CB 1.957 70.789 68.868 -0.060 0.000 1.023 280 T HN 0.701 nan 8.240 nan 0.000 0.447 281 T N -0.921 113.569 114.554 -0.108 0.000 2.858 281 T HA 0.489 4.839 4.350 -0.000 0.000 0.285 281 T C 1.275 175.927 174.700 -0.079 0.000 1.052 281 T CA -1.114 60.918 62.100 -0.112 0.000 1.009 281 T CB 1.217 69.933 68.868 -0.254 0.000 1.241 281 T HN 0.785 nan 8.240 nan 0.000 0.542 282 W N 0.358 121.649 121.300 -0.014 0.000 2.392 282 W HA -0.045 4.615 4.660 -0.000 0.000 0.279 282 W C 0.922 177.436 176.519 -0.007 0.000 1.225 282 W CA 0.746 58.086 57.345 -0.009 0.000 1.233 282 W CB -1.500 27.957 29.460 -0.004 0.000 1.122 282 W HN 0.363 nan 8.180 nan 0.000 0.561 283 V N 2.765 122.110 119.914 -0.948 0.000 2.307 283 V HA -0.331 3.789 4.120 -0.000 0.000 0.245 283 V C 3.018 178.915 176.094 -0.329 0.000 1.045 283 V CA 2.954 64.744 62.300 -0.850 0.000 1.024 283 V CB -1.263 30.010 31.823 -0.918 0.000 0.651 283 V HN 0.351 nan 8.190 nan 0.000 0.449 284 S N -0.206 115.342 115.700 -0.253 0.000 2.402 284 S HA -0.209 4.261 4.470 -0.000 0.000 0.229 284 S C 1.588 176.143 174.600 -0.075 0.000 1.021 284 S CA 1.484 59.596 58.200 -0.146 0.000 0.974 284 S CB -0.440 62.678 63.200 -0.135 0.000 0.800 284 S HN 0.555 nan 8.310 nan 0.000 0.484 285 D N 1.214 121.590 120.400 -0.039 0.000 2.277 285 D HA 0.077 4.717 4.640 -0.000 0.000 0.208 285 D C 1.626 177.963 176.300 0.061 0.000 0.962 285 D CA 1.106 55.118 54.000 0.020 0.000 0.865 285 D CB -0.210 40.621 40.800 0.053 0.000 0.939 285 D HN 0.483 nan 8.370 nan 0.000 0.510 286 T N 0.182 114.783 114.554 0.078 0.000 3.010 286 T HA 0.044 4.394 4.350 -0.000 0.000 0.252 286 T C 1.227 175.993 174.700 0.109 0.000 1.047 286 T CA 0.128 62.311 62.100 0.139 0.000 1.140 286 T CB 0.292 69.335 68.868 0.292 0.000 0.885 286 T HN 0.040 nan 8.240 nan 0.000 0.464 287 V N -0.014 119.933 119.914 0.056 0.000 3.287 287 V HA 0.321 4.441 4.120 -0.000 0.000 0.306 287 V C -0.417 175.752 176.094 0.125 0.000 1.103 287 V CA -0.858 61.480 62.300 0.064 0.000 1.159 287 V CB 0.081 31.901 31.823 -0.006 0.000 1.036 287 V HN 0.354 nan 8.190 nan 0.000 0.487 288 Y N 4.177 124.473 120.300 -0.006 0.000 2.326 288 Y HA 0.705 5.255 4.550 -0.000 0.000 0.329 288 Y C -2.144 173.749 175.900 -0.012 0.000 0.973 288 Y CA -2.570 55.527 58.100 -0.005 0.000 1.162 288 Y CB 1.548 40.010 38.460 0.002 0.000 1.147 288 Y HN 0.793 nan 8.280 nan 0.000 0.456 289 P HA 0.310 nan 4.420 nan 0.000 0.271 289 P C -0.852 176.343 177.300 -0.175 0.000 1.218 289 P CA -0.302 62.473 63.100 -0.542 0.000 0.780 289 P CB 1.141 32.567 31.700 -0.457 0.000 0.901 290 A N 3.331 126.105 122.820 -0.077 0.000 2.462 290 A HA 0.240 4.560 4.320 -0.000 0.000 0.243 290 A C 0.396 177.943 177.584 -0.061 0.000 1.076 290 A CA -0.485 51.534 52.037 -0.030 0.000 0.773 290 A CB -0.277 18.732 19.000 0.015 0.000 1.010 290 A HN 0.635 nan 8.150 nan 0.000 0.493 291 L N 2.464 123.648 121.223 -0.066 0.000 2.360 291 L HA 0.147 4.487 4.340 -0.000 0.000 0.276 291 L C 0.514 177.340 176.870 -0.074 0.000 1.121 291 L CA -0.201 54.592 54.840 -0.078 0.000 0.845 291 L CB 0.788 42.792 42.059 -0.092 0.000 1.143 291 L HN 0.775 nan 8.230 nan 0.000 0.452 292 T N 2.210 116.720 114.554 -0.074 0.000 2.888 292 T HA 0.272 4.622 4.350 -0.000 0.000 0.301 292 T C 0.333 174.967 174.700 -0.109 0.000 1.001 292 T CA -0.224 61.818 62.100 -0.097 0.000 1.147 292 T CB 0.491 69.298 68.868 -0.102 0.000 0.931 292 T HN 0.774 nan 8.240 nan 0.000 0.541 293 T N -0.875 113.610 114.554 -0.115 0.000 2.841 293 T HA 0.652 5.002 4.350 -0.000 0.000 0.296 293 T C -0.910 173.728 174.700 -0.103 0.000 1.166 293 T CA -0.882 61.155 62.100 -0.106 0.000 1.007 293 T CB 1.283 70.094 68.868 -0.097 0.000 1.253 293 T HN 0.245 nan 8.240 nan 0.000 0.511 294 V N 1.614 121.477 119.914 -0.085 0.000 2.350 294 V HA 0.538 4.658 4.120 -0.000 0.000 0.285 294 V C 0.346 176.403 176.094 -0.062 0.000 1.014 294 V CA -0.925 61.335 62.300 -0.067 0.000 0.831 294 V CB 1.001 32.797 31.823 -0.044 0.000 1.000 294 V HN 0.959 nan 8.190 nan 0.000 0.433 295 R N 5.285 125.752 120.500 -0.055 0.000 2.267 295 R HA 0.552 4.892 4.340 -0.000 0.000 0.319 295 R C -0.886 175.388 176.300 -0.044 0.000 1.067 295 R CA -0.284 55.786 56.100 -0.052 0.000 0.936 295 R CB 0.429 30.704 30.300 -0.042 0.000 1.006 295 R HN 0.695 nan 8.270 nan 0.000 0.452 296 L N 6.026 127.218 121.223 -0.051 0.000 2.375 296 L HA 0.508 4.848 4.340 -0.000 0.000 0.268 296 L C -1.742 175.103 176.870 -0.041 0.000 1.058 296 L CA -2.401 52.413 54.840 -0.044 0.000 0.803 296 L CB 1.698 43.725 42.059 -0.054 0.000 1.212 296 L HN 0.624 nan 8.230 nan 0.000 0.451 297 P HA 0.209 nan 4.420 nan 0.000 0.225 297 P C 0.593 177.871 177.300 -0.036 0.000 1.830 297 P CA -0.217 62.865 63.100 -0.031 0.000 1.051 297 P CB 0.318 32.003 31.700 -0.024 0.000 1.929 298 L N 0.521 121.718 121.223 -0.043 0.000 2.093 298 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 298 L C 2.799 179.640 176.870 -0.049 0.000 1.085 298 L CA 1.526 56.337 54.840 -0.047 0.000 0.755 298 L CB -0.603 41.424 42.059 -0.053 0.000 0.904 298 L HN 0.244 nan 8.230 nan 0.000 0.435 299 Q N 0.092 119.862 119.800 -0.049 0.000 2.084 299 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 299 Q C 2.328 178.292 176.000 -0.060 0.000 0.978 299 Q CA 1.519 57.286 55.803 -0.059 0.000 0.844 299 Q CB 0.092 28.800 28.738 -0.050 0.000 0.898 299 Q HN 0.194 nan 8.270 nan 0.000 0.426 300 R N 0.320 120.792 120.500 -0.047 0.000 2.066 300 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 300 R C 2.204 178.478 176.300 -0.044 0.000 1.131 300 R CA 1.331 57.405 56.100 -0.043 0.000 0.955 300 R CB -0.882 29.398 30.300 -0.032 0.000 0.851 300 R HN 0.385 nan 8.270 nan 0.000 0.432 301 L N 0.035 121.235 121.223 -0.038 0.000 2.021 301 L HA -0.091 4.249 4.340 -0.000 0.000 0.215 301 L C 2.043 178.890 176.870 -0.039 0.000 1.074 301 L CA 2.554 57.375 54.840 -0.032 0.000 0.760 301 L CB -1.197 40.847 42.059 -0.025 0.000 0.889 301 L HN 0.331 nan 8.230 nan 0.000 0.433 302 G N -1.537 107.231 108.800 -0.054 0.000 2.421 302 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.216 302 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.216 302 G C 1.485 176.332 174.900 -0.088 0.000 1.171 302 G CA 0.702 45.758 45.100 -0.073 0.000 0.775 302 G HN 0.534 nan 8.290 nan 0.000 0.543 303 E N -0.196 119.949 120.200 -0.090 0.000 2.038 303 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 303 E C 2.721 179.270 176.600 -0.085 0.000 1.000 303 E CA 1.389 57.731 56.400 -0.096 0.000 0.803 303 E CB -0.093 29.559 29.700 -0.081 0.000 0.750 303 E HN 0.273 nan 8.360 nan 0.000 0.448 304 V N 0.940 120.817 119.914 -0.061 0.000 2.358 304 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 304 V C 2.356 178.424 176.094 -0.044 0.000 1.047 304 V CA 1.631 63.902 62.300 -0.048 0.000 1.035 304 V CB -0.671 31.133 31.823 -0.032 0.000 0.658 304 V HN 0.384 nan 8.190 nan 0.000 0.452 305 A N 0.319 123.116 122.820 -0.039 0.000 1.858 305 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 305 A C 2.467 180.030 177.584 -0.035 0.000 1.190 305 A CA 2.244 54.265 52.037 -0.028 0.000 0.617 305 A CB -0.978 18.011 19.000 -0.017 0.000 0.827 305 A HN 0.569 nan 8.150 nan 0.000 0.443 306 A N -0.240 122.546 122.820 -0.057 0.000 1.917 306 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 306 A C 1.838 179.366 177.584 -0.092 0.000 1.182 306 A CA 2.061 54.054 52.037 -0.073 0.000 0.633 306 A CB -0.680 18.255 19.000 -0.109 0.000 0.819 306 A HN 0.504 nan 8.150 nan 0.000 0.448 307 D N -0.418 119.914 120.400 -0.112 0.000 2.097 307 D HA -0.106 4.534 4.640 -0.000 0.000 0.195 307 D C 2.128 178.399 176.300 -0.048 0.000 0.989 307 D CA 1.506 55.429 54.000 -0.127 0.000 0.827 307 D CB -0.381 40.353 40.800 -0.110 0.000 0.966 307 D HN 0.202 nan 8.370 nan 0.000 0.456 308 V N 1.108 121.009 119.914 -0.022 0.000 2.295 308 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 308 V C 2.574 178.698 176.094 0.051 0.000 1.049 308 V CA 1.081 63.388 62.300 0.011 0.000 1.024 308 V CB -0.436 31.385 31.823 -0.003 0.000 0.648 308 V HN 0.132 nan 8.190 nan 0.000 0.447 309 L N -0.599 120.648 121.223 0.040 0.000 1.990 309 L HA -0.233 4.107 4.340 -0.000 0.000 0.213 309 L C 2.320 179.252 176.870 0.103 0.000 1.072 309 L CA 2.266 57.157 54.840 0.085 0.000 0.755 309 L CB -0.443 41.647 42.059 0.051 0.000 0.889 309 L HN 0.249 nan 8.230 nan 0.000 0.432 310 M N -1.344 118.285 119.600 0.048 0.000 2.254 310 M HA -0.110 4.370 4.480 -0.000 0.000 0.265 310 M C 2.378 178.726 176.300 0.082 0.000 1.066 310 M CA 1.611 56.946 55.300 0.057 0.000 1.123 310 M CB -0.704 31.916 32.600 0.034 0.000 1.388 310 M HN 0.458 nan 8.290 nan 0.000 0.425 311 E N -0.004 120.243 120.200 0.079 0.000 2.106 311 E HA -0.255 4.095 4.350 -0.000 0.000 0.192 311 E C 1.570 178.226 176.600 0.094 0.000 0.984 311 E CA 1.924 58.376 56.400 0.086 0.000 0.806 311 E CB -1.247 28.497 29.700 0.073 0.000 0.750 311 E HN 0.746 nan 8.360 nan 0.000 0.458 312 H N 0.032 119.114 119.070 0.020 0.000 2.395 312 H HA 0.154 4.710 4.556 -0.000 0.000 0.299 312 H C 1.973 177.314 175.328 0.020 0.000 1.070 312 H CA 1.327 57.386 56.048 0.018 0.000 1.356 312 H CB -0.216 29.555 29.762 0.014 0.000 1.401 312 H HN 0.315 nan 8.280 nan 0.000 0.524 313 L N -0.521 120.632 121.223 -0.116 0.000 2.362 313 L HA -0.005 4.335 4.340 -0.000 0.000 0.219 313 L C 2.191 179.002 176.870 -0.098 0.000 1.134 313 L CA 0.950 55.704 54.840 -0.144 0.000 0.807 313 L CB -0.211 41.829 42.059 -0.033 0.000 0.927 313 L HN 0.478 nan 8.230 nan 0.000 0.447 314 G N -1.655 107.114 108.800 -0.051 0.000 3.189 314 G HA2 0.356 4.316 3.960 -0.000 0.000 0.225 314 G HA3 0.356 4.316 3.960 -0.000 0.000 0.225 314 G C 1.097 175.974 174.900 -0.037 0.000 1.159 314 G CA 0.544 45.626 45.100 -0.031 0.000 0.763 314 G HN 0.457 nan 8.290 nan 0.000 0.549 315 G N -1.641 107.117 108.800 -0.071 0.000 2.428 315 G HA2 0.192 4.151 3.960 -0.000 0.000 0.199 315 G HA3 0.192 4.151 3.960 -0.000 0.000 0.199 315 G C 0.778 175.687 174.900 0.015 0.000 1.005 315 G CA 0.419 45.494 45.100 -0.043 0.000 0.671 315 G HN 0.921 nan 8.290 nan 0.000 0.485 316 R N 0.779 121.310 120.500 0.053 0.000 2.784 316 R HA 0.794 5.133 4.340 -0.000 0.000 0.266 316 R C 0.843 177.268 176.300 0.208 0.000 1.044 316 R CA 1.256 57.417 56.100 0.101 0.000 1.151 316 R CB -0.357 29.997 30.300 0.090 0.000 1.037 316 R HN 2.090 nan 8.270 nan 0.000 0.478 317 A N 1.232 124.136 122.820 0.140 0.000 2.371 317 A HA 0.554 4.874 4.320 -0.000 0.000 0.257 317 A C 0.370 177.974 177.584 0.033 0.000 1.089 317 A CA -0.522 51.585 52.037 0.118 0.000 0.794 317 A CB 0.260 19.291 19.000 0.052 0.000 1.029 317 A HN 0.765 nan 8.150 nan 0.000 0.488 318 L N 1.908 123.041 121.223 -0.150 0.000 2.453 318 L HA 0.254 4.594 4.340 -0.000 0.000 0.272 318 L C 1.173 177.988 176.870 -0.092 0.000 1.182 318 L CA 0.023 54.724 54.840 -0.231 0.000 0.858 318 L CB 0.502 42.341 42.059 -0.366 0.000 1.120 318 L HN 0.970 nan 8.230 nan 0.000 0.474 319 T N -1.714 112.804 114.554 -0.060 0.000 2.938 319 T HA 0.489 4.839 4.350 -0.000 0.000 0.285 319 T C -0.791 173.893 174.700 -0.027 0.000 1.028 319 T CA -1.062 61.020 62.100 -0.030 0.000 1.005 319 T CB 2.110 70.971 68.868 -0.012 0.000 1.157 319 T HN 0.317 nan 8.240 nan 0.000 0.550 320 D N 1.140 121.532 120.400 -0.013 0.000 2.492 320 D HA 0.564 5.204 4.640 -0.000 0.000 0.248 320 D C -0.733 175.567 176.300 0.000 0.000 1.101 320 D CA -0.178 53.819 54.000 -0.005 0.000 0.840 320 D CB 1.925 42.724 40.800 -0.001 0.000 1.209 320 D HN 0.626 nan 8.370 nan 0.000 0.524 321 T N 0.414 114.969 114.554 0.003 0.000 2.907 321 T HA 0.541 4.891 4.350 -0.000 0.000 0.292 321 T C -0.310 174.395 174.700 0.008 0.000 1.043 321 T CA -0.664 61.438 62.100 0.004 0.000 1.003 321 T CB 2.073 70.941 68.868 -0.001 0.000 1.084 321 T HN -0.027 nan 8.240 nan 0.000 0.483 322 V N 2.324 122.242 119.914 0.008 0.000 2.487 322 V HA 0.356 4.476 4.120 -0.000 0.000 0.298 322 V C -0.168 175.929 176.094 0.005 0.000 1.028 322 V CA -0.831 61.475 62.300 0.011 0.000 0.860 322 V CB 1.927 33.759 31.823 0.014 0.000 0.991 322 V HN 0.761 nan 8.190 nan 0.000 0.427 323 V N 5.093 125.009 119.914 0.003 0.000 2.352 323 V HA 0.119 4.239 4.120 -0.000 0.000 0.253 323 V C 1.438 177.531 176.094 -0.001 0.000 1.083 323 V CA 0.620 62.919 62.300 -0.003 0.000 0.993 323 V CB 0.615 32.433 31.823 -0.009 0.000 1.111 323 V HN 1.115 nan 8.190 nan 0.000 0.490 324 T N 0.993 115.547 114.554 0.001 0.000 3.057 324 T HA 0.185 4.535 4.350 -0.000 0.000 0.254 324 T C 0.597 175.297 174.700 0.000 0.000 1.094 324 T CA 0.065 62.167 62.100 0.003 0.000 1.088 324 T CB 0.371 69.242 68.868 0.005 0.000 0.934 324 T HN 0.480 nan 8.240 nan 0.000 0.497 325 Q N 1.695 121.494 119.800 -0.003 0.000 2.356 325 Q HA 0.487 4.827 4.340 -0.000 0.000 0.270 325 Q C -2.890 173.105 176.000 -0.009 0.000 1.058 325 Q CA -2.105 53.695 55.803 -0.004 0.000 0.802 325 Q CB 2.075 30.811 28.738 -0.003 0.000 1.303 325 Q HN 0.170 nan 8.270 nan 0.000 0.444 326 P HA 0.031 nan 4.420 nan 0.000 0.270 326 P C -0.227 177.069 177.300 -0.007 0.000 1.223 326 P CA 0.024 63.119 63.100 -0.008 0.000 0.785 326 P CB 0.391 32.084 31.700 -0.011 0.000 0.923 327 T N -0.931 113.620 114.554 -0.004 0.000 2.868 327 T HA 0.339 4.689 4.350 -0.000 0.000 0.292 327 T C -2.354 172.343 174.700 -0.005 0.000 1.028 327 T CA -1.842 60.257 62.100 -0.002 0.000 1.059 327 T CB -0.401 68.468 68.868 0.002 0.000 0.991 327 T HN 0.141 nan 8.240 nan 0.000 0.531 328 P HA 0.119 nan 4.420 nan 0.000 0.261 328 P C -0.495 176.798 177.300 -0.012 0.000 1.183 328 P CA 0.216 63.311 63.100 -0.009 0.000 0.761 328 P CB 0.180 31.880 31.700 -0.000 0.000 0.785 329 E N 3.406 123.593 120.200 -0.021 0.000 2.055 329 E HA 0.204 4.554 4.350 -0.000 0.000 0.274 329 E C -0.665 175.911 176.600 -0.040 0.000 0.949 329 E CA -1.023 55.362 56.400 -0.024 0.000 0.775 329 E CB 0.348 30.034 29.700 -0.023 0.000 1.097 329 E HN 0.243 nan 8.360 nan 0.000 0.404 330 L N 5.959 127.156 121.223 -0.044 0.000 2.562 330 L HA 0.086 4.426 4.340 -0.000 0.000 0.271 330 L C -1.102 175.715 176.870 -0.088 0.000 1.167 330 L CA 0.805 55.595 54.840 -0.083 0.000 0.917 330 L CB 0.163 42.173 42.059 -0.083 0.000 1.187 330 L HN 0.613 nan 8.230 nan 0.000 0.482 331 L N 6.688 127.847 121.223 -0.107 0.000 2.313 331 L HA 0.358 4.698 4.340 -0.000 0.000 0.273 331 L C -0.496 176.307 176.870 -0.112 0.000 1.028 331 L CA -0.766 54.024 54.840 -0.085 0.000 0.871 331 L CB 1.363 43.384 42.059 -0.062 0.000 1.242 331 L HN 0.301 nan 8.230 nan 0.000 0.434 332 V N 4.611 124.465 119.914 -0.101 0.000 2.508 332 V HA 0.341 4.461 4.120 -0.000 0.000 0.281 332 V C 0.541 176.611 176.094 -0.039 0.000 1.041 332 V CA -0.125 62.120 62.300 -0.091 0.000 1.016 332 V CB 0.763 32.570 31.823 -0.026 0.000 0.984 332 V HN 0.719 nan 8.190 nan 0.000 0.478 333 R N 3.448 123.929 120.500 -0.033 0.000 3.474 333 R HA 0.449 4.789 4.340 -0.000 0.000 0.224 333 R C 0.504 176.800 176.300 -0.006 0.000 1.554 333 R CA -0.709 55.382 56.100 -0.015 0.000 0.952 333 R CB 0.354 30.637 30.300 -0.028 0.000 1.691 333 R HN 0.570 nan 8.270 nan 0.000 0.512 334 E N 0.819 121.003 120.200 -0.026 0.000 2.479 334 E HA 0.018 4.368 4.350 -0.000 0.000 0.193 334 E C 0.723 177.284 176.600 -0.065 0.000 1.049 334 E CA 0.593 56.964 56.400 -0.048 0.000 0.870 334 E CB 0.291 29.933 29.700 -0.097 0.000 0.944 334 E HN 0.598 nan 8.360 nan 0.000 0.492 335 T N -2.134 112.391 114.554 -0.049 0.000 3.086 335 T HA 0.020 4.370 4.350 -0.000 0.000 0.250 335 T C 0.869 175.565 174.700 -0.006 0.000 1.074 335 T CA -0.103 61.966 62.100 -0.051 0.000 0.988 335 T CB 0.018 68.845 68.868 -0.068 0.000 0.988 335 T HN 0.025 nan 8.240 nan 0.000 0.530 336 T N -0.020 114.564 114.554 0.050 0.000 2.792 336 T HA 0.839 5.189 4.350 -0.000 0.000 0.280 336 T C -0.544 174.216 174.700 0.100 0.000 0.990 336 T CA -0.662 61.508 62.100 0.116 0.000 0.960 336 T CB 1.805 70.882 68.868 0.349 0.000 0.939 336 T HN 0.491 nan 8.240 nan 0.000 0.439 337 A N 3.709 126.590 122.820 0.101 0.000 2.602 337 A HA 0.921 5.241 4.320 -0.000 0.000 0.290 337 A C -3.163 174.484 177.584 0.105 0.000 1.114 337 A CA -1.982 50.099 52.037 0.075 0.000 0.683 337 A CB 0.744 19.769 19.000 0.042 0.000 1.281 337 A HN 0.610 nan 8.150 nan 0.000 0.416 338 P HA 0.301 nan 4.420 nan 0.000 0.267 338 P C -2.326 174.869 177.300 -0.174 0.000 1.200 338 P CA -0.391 62.624 63.100 -0.141 0.000 0.772 338 P CB -0.233 31.402 31.700 -0.108 0.000 0.855 339 P HA 0.000 nan 4.420 nan 0.000 0.216 339 P CA 0.000 62.961 63.100 -0.231 0.000 0.800 339 P CB 0.000 31.472 31.700 -0.380 0.000 0.726