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 3a3n_1_A DATA FIRST_RESID 80 DATA SEQUENCE TQPAQTIPWG IERVKAPSVW SITDGSVSVI QVAVLDTGVD YDHPDLAANI DATA SEQUENCE AWcVSTLRGK VSTKLRDcAD QNGHGTHVIG TIAALNNDIG VVGVAPGVQI DATA SEQUENCE YSVRVLDARG SGSYSDIAIG IEQAILGPDG VADKDGDGII AGDPDDDAAE DATA SEQUENCE VISMSLGGPA DDSYLYDMII QAYNAGIVIV AASGNEGAPS PSYPAAYPEV DATA SEQUENCE IAVGAIDSND NIASFSNRQP EVSAPGVDIL STYPDDSYET LMGTAMATPH DATA SEQUENCE VSGVVALIQA AYYQKYGKIL PVGTFDDISK NTVRGILHIT ADDLGPTGWD DATA SEQUENCE ADYGYGVVRA ALAVQAALG 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 80 T HA 0.000 nan 4.350 nan 0.000 0.228 80 T C 0.000 174.727 174.700 0.044 0.000 1.109 80 T CA 0.000 62.114 62.100 0.023 0.000 1.349 80 T CB 0.000 68.879 68.868 0.019 0.000 0.612 81 Q N 3.435 123.265 119.800 0.050 0.000 2.243 81 Q HA 0.447 4.749 4.340 -0.065 0.000 0.252 81 Q C -1.902 174.125 176.000 0.045 0.000 0.909 81 Q CA -1.638 54.217 55.803 0.086 0.000 0.922 81 Q CB 1.355 30.151 28.738 0.097 0.000 1.215 81 Q HN 0.561 nan 8.270 nan 0.000 0.427 82 P HA 0.139 nan 4.420 nan 0.000 0.270 82 P C -0.907 176.353 177.300 -0.066 0.000 1.223 82 P CA -0.260 62.809 63.100 -0.053 0.000 0.785 82 P CB 0.526 32.141 31.700 -0.141 0.000 0.923 83 A N 1.301 124.090 122.820 -0.053 0.000 2.386 83 A HA 0.144 4.425 4.320 -0.065 0.000 0.248 83 A C 0.491 178.037 177.584 -0.062 0.000 1.082 83 A CA -0.375 51.639 52.037 -0.038 0.000 0.789 83 A CB -0.261 18.727 19.000 -0.020 0.000 1.025 83 A HN 0.650 nan 8.150 nan 0.000 0.490 84 Q N 0.091 119.868 119.800 -0.039 0.000 2.330 84 Q HA 0.319 4.621 4.340 -0.065 0.000 0.279 84 Q C 0.034 176.013 176.000 -0.035 0.000 1.024 84 Q CA 0.622 56.399 55.803 -0.044 0.000 0.900 84 Q CB 0.441 29.174 28.738 -0.008 0.000 1.221 84 Q HN 0.788 nan 8.270 nan 0.000 0.396 85 T N 3.338 117.863 114.554 -0.048 0.000 2.924 85 T HA 0.531 4.842 4.350 -0.065 0.000 0.291 85 T C -0.612 174.104 174.700 0.027 0.000 1.045 85 T CA -0.813 61.283 62.100 -0.006 0.000 1.015 85 T CB 0.691 69.551 68.868 -0.014 0.000 1.103 85 T HN 0.560 nan 8.240 nan 0.000 0.496 86 I N 4.830 125.438 120.570 0.063 0.000 2.281 86 I HA 0.290 4.421 4.170 -0.065 0.000 0.293 86 I C -2.054 174.114 176.117 0.085 0.000 1.085 86 I CA -2.073 59.282 61.300 0.092 0.000 1.257 86 I CB 0.816 38.886 38.000 0.117 0.000 1.430 86 I HN 0.452 nan 8.210 nan 0.000 0.489 87 P HA -0.122 nan 4.420 nan 0.000 0.266 87 P C 1.002 178.328 177.300 0.042 0.000 1.193 87 P CA -0.179 62.950 63.100 0.047 0.000 0.770 87 P CB 0.336 32.021 31.700 -0.025 0.000 0.836 88 W N 2.612 123.960 121.300 0.079 0.000 2.350 88 W HA -0.124 4.498 4.660 -0.064 0.000 0.289 88 W C 1.199 177.768 176.519 0.082 0.000 1.215 88 W CA 1.368 58.751 57.345 0.063 0.000 1.236 88 W CB -2.016 27.471 29.460 0.044 0.000 1.130 88 W HN 0.403 nan 8.180 nan 0.000 0.541 89 G N 1.911 110.174 108.800 -0.896 0.000 2.421 89 G HA2 -0.170 3.751 3.960 -0.065 0.000 0.217 89 G HA3 -0.170 3.751 3.960 -0.065 0.000 0.217 89 G C 1.472 176.270 174.900 -0.170 0.000 1.143 89 G CA 1.256 45.797 45.100 -0.930 0.000 0.784 89 G HN 0.112 nan 8.290 nan 0.000 0.541 90 I N 1.304 121.859 120.570 -0.024 0.000 2.163 90 I HA -0.073 4.058 4.170 -0.065 0.000 0.240 90 I C 2.599 178.728 176.117 0.020 0.000 1.081 90 I CA 0.805 62.140 61.300 0.059 0.000 1.353 90 I CB -1.141 36.914 38.000 0.092 0.000 1.054 90 I HN 0.178 nan 8.210 nan 0.000 0.407 91 E N 0.610 120.823 120.200 0.022 0.000 2.097 91 E HA -0.277 4.034 4.350 -0.065 0.000 0.196 91 E C 2.265 178.888 176.600 0.038 0.000 1.000 91 E CA 1.309 57.722 56.400 0.022 0.000 0.804 91 E CB -0.392 29.358 29.700 0.084 0.000 0.740 91 E HN 0.295 nan 8.360 nan 0.000 0.454 92 R N 1.174 121.718 120.500 0.073 0.000 2.092 92 R HA -0.096 4.205 4.340 -0.065 0.000 0.231 92 R C 2.143 178.469 176.300 0.043 0.000 1.119 92 R CA 1.243 57.406 56.100 0.104 0.000 0.970 92 R CB -0.414 29.989 30.300 0.172 0.000 0.864 92 R HN 0.202 nan 8.270 nan 0.000 0.440 93 V N -1.256 118.670 119.914 0.022 0.000 3.577 93 V HA 0.256 4.337 4.120 -0.065 0.000 0.294 93 V C -0.266 175.833 176.094 0.008 0.000 1.317 93 V CA -0.204 62.115 62.300 0.032 0.000 1.169 93 V CB -0.653 31.216 31.823 0.077 0.000 1.011 93 V HN 0.273 nan 8.190 nan 0.000 0.426 94 K N -0.299 120.086 120.400 -0.025 0.000 3.150 94 K HA -0.248 4.034 4.320 -0.065 0.000 0.267 94 K C 1.002 177.523 176.600 -0.133 0.000 1.028 94 K CA 0.908 57.151 56.287 -0.074 0.000 0.753 94 K CB -2.184 30.290 32.500 -0.043 0.000 1.288 94 K HN 0.852 nan 8.250 nan 0.000 0.473 95 A N 0.342 123.053 122.820 -0.182 0.000 1.878 95 A HA 0.048 4.329 4.320 -0.065 0.000 0.213 95 A C -0.569 176.490 177.584 -0.876 0.000 1.192 95 A CA 0.730 52.601 52.037 -0.277 0.000 0.619 95 A CB -0.554 18.435 19.000 -0.019 0.000 0.837 95 A HN 0.270 nan 8.150 nan 0.000 0.446 96 P HA -0.160 nan 4.420 nan 0.000 0.218 96 P C 1.646 178.386 177.300 -0.934 0.000 1.148 96 P CA 1.977 64.021 63.100 -1.760 0.000 0.822 96 P CB -0.197 30.913 31.700 -0.984 0.000 0.784 97 S N -1.768 113.628 115.700 -0.506 0.000 2.515 97 S HA -0.044 4.387 4.470 -0.065 0.000 0.231 97 S C 1.737 176.227 174.600 -0.184 0.000 0.987 97 S CA 0.655 58.700 58.200 -0.258 0.000 0.936 97 S CB -1.413 61.693 63.200 -0.158 0.000 0.766 97 S HN -0.025 nan 8.310 nan 0.000 0.528 98 V N -0.137 119.630 119.914 -0.246 0.000 2.788 98 V HA 0.028 4.109 4.120 -0.065 0.000 0.251 98 V C 2.022 178.183 176.094 0.111 0.000 1.068 98 V CA 0.717 62.989 62.300 -0.048 0.000 1.090 98 V CB -0.892 30.939 31.823 0.013 0.000 0.710 98 V HN 0.612 nan 8.190 nan 0.000 0.467 99 W N 0.882 122.189 121.300 0.011 0.000 2.525 99 W HA -0.072 4.548 4.660 -0.067 0.000 0.259 99 W C 2.724 179.247 176.519 0.007 0.000 1.253 99 W CA 1.142 58.492 57.345 0.008 0.000 1.262 99 W CB -1.347 28.117 29.460 0.006 0.000 1.122 99 W HN 0.522 nan 8.180 nan 0.000 0.607 100 S N -0.533 115.283 115.700 0.193 0.000 2.453 100 S HA -0.085 4.346 4.470 -0.065 0.000 0.231 100 S C 1.707 176.359 174.600 0.085 0.000 1.005 100 S CA 0.837 59.106 58.200 0.115 0.000 0.949 100 S CB -0.583 62.659 63.200 0.070 0.000 0.774 100 S HN 0.202 nan 8.310 nan 0.000 0.510 101 I N 0.545 121.167 120.570 0.086 0.000 2.260 101 I HA 0.109 4.240 4.170 -0.065 0.000 0.237 101 I C 1.275 177.440 176.117 0.079 0.000 1.075 101 I CA 0.964 62.303 61.300 0.065 0.000 1.376 101 I CB -0.083 37.950 38.000 0.055 0.000 1.107 101 I HN 0.332 nan 8.210 nan 0.000 0.420 102 T N -0.136 114.490 114.554 0.119 0.000 2.923 102 T HA 0.171 4.482 4.350 -0.065 0.000 0.311 102 T C -0.928 173.873 174.700 0.169 0.000 1.183 102 T CA -0.728 61.440 62.100 0.113 0.000 1.020 102 T CB 1.436 70.359 68.868 0.091 0.000 1.165 102 T HN 0.328 nan 8.240 nan 0.000 0.482 103 D N 1.466 121.911 120.400 0.076 0.000 2.342 103 D HA 0.298 4.899 4.640 -0.065 0.000 0.221 103 D C 1.449 177.725 176.300 -0.040 0.000 1.101 103 D CA 0.622 54.596 54.000 -0.043 0.000 0.837 103 D CB -0.170 40.470 40.800 -0.267 0.000 0.938 103 D HN 1.115 nan 8.370 nan 0.000 0.508 104 G N 0.386 109.198 108.800 0.020 0.000 2.176 104 G HA2 -0.287 3.635 3.960 -0.065 0.000 0.232 104 G HA3 -0.287 3.635 3.960 -0.065 0.000 0.232 104 G C 0.652 175.542 174.900 -0.016 0.000 0.986 104 G CA 0.236 45.340 45.100 0.007 0.000 0.643 104 G HN 0.701 nan 8.290 nan 0.000 0.522 105 S N 0.118 115.806 115.700 -0.020 0.000 2.994 105 S HA 0.584 5.016 4.470 -0.065 0.000 0.247 105 S C 0.317 174.910 174.600 -0.013 0.000 1.323 105 S CA -0.018 58.166 58.200 -0.027 0.000 1.246 105 S CB 0.922 64.102 63.200 -0.033 0.000 0.994 105 S HN 0.767 nan 8.310 nan 0.000 0.484 106 V N 2.117 122.024 119.914 -0.012 0.000 2.385 106 V HA 0.217 4.299 4.120 -0.065 0.000 0.269 106 V C 1.566 177.618 176.094 -0.070 0.000 1.043 106 V CA -0.225 62.069 62.300 -0.009 0.000 0.906 106 V CB 0.834 32.677 31.823 0.032 0.000 0.995 106 V HN 0.649 nan 8.190 nan 0.000 0.467 107 S N 3.824 119.489 115.700 -0.059 0.000 2.393 107 S HA -0.214 4.217 4.470 -0.065 0.000 0.234 107 S C 1.860 176.378 174.600 -0.136 0.000 1.064 107 S CA 2.329 60.484 58.200 -0.076 0.000 1.088 107 S CB -0.128 63.045 63.200 -0.045 0.000 0.939 107 S HN 0.706 nan 8.310 nan 0.000 0.448 108 V N 1.503 121.263 119.914 -0.256 0.000 3.141 108 V HA 0.080 4.161 4.120 -0.065 0.000 0.265 108 V C 0.268 176.208 176.094 -0.257 0.000 1.126 108 V CA 0.684 62.794 62.300 -0.316 0.000 1.141 108 V CB -0.277 31.180 31.823 -0.609 0.000 0.743 108 V HN 0.282 nan 8.190 nan 0.000 0.492 109 I N 1.346 121.786 120.570 -0.217 0.000 2.342 109 I HA 0.486 4.617 4.170 -0.065 0.000 0.291 109 I C -0.254 175.755 176.117 -0.179 0.000 1.010 109 I CA 0.069 61.266 61.300 -0.171 0.000 1.308 109 I CB 1.021 38.952 38.000 -0.116 0.000 1.400 109 I HN 0.318 nan 8.210 nan 0.000 0.488 110 Q N 4.235 123.895 119.800 -0.234 0.000 2.372 110 Q HA 0.571 4.872 4.340 -0.065 0.000 0.273 110 Q C -1.047 174.775 176.000 -0.297 0.000 1.078 110 Q CA -0.551 55.033 55.803 -0.366 0.000 0.806 110 Q CB 3.200 31.462 28.738 -0.793 0.000 1.332 110 Q HN 0.398 nan 8.270 nan 0.000 0.435 111 V N 1.368 121.142 119.914 -0.233 0.000 2.370 111 V HA 0.782 4.863 4.120 -0.065 0.000 0.283 111 V C -0.573 175.474 176.094 -0.078 0.000 1.023 111 V CA -0.856 61.373 62.300 -0.119 0.000 0.857 111 V CB 1.421 33.212 31.823 -0.054 0.000 0.985 111 V HN 0.845 nan 8.190 nan 0.000 0.443 112 A N 5.244 128.061 122.820 -0.005 0.000 2.276 112 A HA 0.700 4.981 4.320 -0.065 0.000 0.300 112 A C -0.416 177.223 177.584 0.092 0.000 1.235 112 A CA -0.364 51.744 52.037 0.117 0.000 0.867 112 A CB 0.626 19.744 19.000 0.197 0.000 1.137 112 A HN 0.691 nan 8.150 nan 0.000 0.527 113 V N 4.508 124.477 119.914 0.091 0.000 2.328 113 V HA 0.216 4.297 4.120 -0.065 0.000 0.278 113 V C -0.557 175.577 176.094 0.067 0.000 1.021 113 V CA -0.352 61.990 62.300 0.070 0.000 0.838 113 V CB 0.840 32.697 31.823 0.057 0.000 0.999 113 V HN 0.701 nan 8.190 nan 0.000 0.447 114 L N 5.738 127.003 121.223 0.069 0.000 2.282 114 L HA 0.534 4.836 4.340 -0.065 0.000 0.287 114 L C 0.283 177.191 176.870 0.063 0.000 1.075 114 L CA 0.949 55.822 54.840 0.056 0.000 0.839 114 L CB -0.024 42.069 42.059 0.058 0.000 1.219 114 L HN 0.714 nan 8.230 nan 0.000 0.434 115 D N -0.234 120.197 120.400 0.052 0.000 3.455 115 D HA 0.186 4.788 4.640 -0.065 0.000 0.320 115 D C 0.558 176.883 176.300 0.041 0.000 1.401 115 D CA 0.268 54.315 54.000 0.079 0.000 0.982 115 D CB 1.721 42.602 40.800 0.135 0.000 1.397 115 D HN 0.322 nan 8.370 nan 0.000 0.607 116 T N -1.111 113.477 114.554 0.057 0.000 3.148 116 T HA 0.468 4.780 4.350 -0.065 0.000 0.253 116 T C 1.031 175.736 174.700 0.010 0.000 1.134 116 T CA 0.830 62.939 62.100 0.016 0.000 1.051 116 T CB 0.081 68.958 68.868 0.015 0.000 0.959 116 T HN 0.789 nan 8.240 nan 0.000 0.525 117 G N -0.013 108.796 108.800 0.015 0.000 2.466 117 G HA2 0.164 4.085 3.960 -0.065 0.000 0.316 117 G HA3 0.164 4.085 3.960 -0.065 0.000 0.316 117 G C -1.212 173.701 174.900 0.020 0.000 1.270 117 G CA -0.466 44.638 45.100 0.006 0.000 0.982 117 G HN 1.017 nan 8.290 nan 0.000 0.506 118 V N -0.089 119.848 119.914 0.039 0.000 2.851 118 V HA 0.607 4.688 4.120 -0.065 0.000 0.307 118 V C -1.053 175.078 176.094 0.061 0.000 1.129 118 V CA -0.057 62.270 62.300 0.044 0.000 0.932 118 V CB 1.948 33.806 31.823 0.059 0.000 1.024 118 V HN 1.126 nan 8.190 nan 0.000 0.426 119 D N 4.747 125.144 120.400 -0.006 0.000 2.441 119 D HA 0.075 4.677 4.640 -0.065 0.000 0.243 119 D C 0.880 177.154 176.300 -0.044 0.000 1.257 119 D CA 0.149 54.106 54.000 -0.070 0.000 1.027 119 D CB 0.204 40.977 40.800 -0.046 0.000 1.084 119 D HN 0.661 nan 8.370 nan 0.000 0.514 120 Y N 1.153 121.455 120.300 0.003 0.000 2.439 120 Y HA -0.020 4.491 4.550 -0.065 0.000 0.292 120 Y C 1.417 177.331 175.900 0.023 0.000 1.130 120 Y CA 0.725 58.831 58.100 0.009 0.000 1.254 120 Y CB -0.273 38.185 38.460 -0.003 0.000 1.000 120 Y HN 0.166 nan 8.280 nan 0.000 0.554 121 D N -0.562 119.719 120.400 -0.199 0.000 2.339 121 D HA -0.071 4.530 4.640 -0.065 0.000 0.217 121 D C -0.172 176.106 176.300 -0.037 0.000 1.050 121 D CA -0.300 53.651 54.000 -0.081 0.000 0.856 121 D CB -1.287 39.401 40.800 -0.186 0.000 0.922 121 D HN 0.576 nan 8.370 nan 0.000 0.518 122 H N 1.932 120.938 119.070 -0.107 0.000 3.187 122 H HA 0.013 4.530 4.556 -0.064 0.000 0.286 122 H C -1.174 174.128 175.328 -0.044 0.000 0.944 122 H CA -0.902 55.090 56.048 -0.094 0.000 1.429 122 H CB 1.090 30.785 29.762 -0.112 0.000 1.483 122 H HN -0.108 nan 8.280 nan 0.000 0.555 123 P HA -0.193 nan 4.420 nan 0.000 0.218 123 P C 0.629 178.047 177.300 0.197 0.000 1.146 123 P CA 1.290 64.455 63.100 0.107 0.000 0.813 123 P CB 0.376 32.102 31.700 0.044 0.000 0.778 124 D N -1.862 118.781 120.400 0.404 0.000 2.349 124 D HA 0.127 4.728 4.640 -0.065 0.000 0.214 124 D C 1.546 177.858 176.300 0.020 0.000 1.063 124 D CA 0.285 54.400 54.000 0.190 0.000 0.847 124 D CB -0.024 40.924 40.800 0.246 0.000 0.933 124 D HN 0.140 nan 8.370 nan 0.000 0.513 125 L N -1.354 119.889 121.223 0.033 0.000 2.806 125 L HA 0.377 4.678 4.340 -0.065 0.000 0.242 125 L C 2.297 179.189 176.870 0.036 0.000 1.068 125 L CA 0.325 55.155 54.840 -0.018 0.000 0.923 125 L CB -0.341 41.675 42.059 -0.071 0.000 1.364 125 L HN -0.137 nan 8.230 nan 0.000 0.511 126 A N 1.380 124.245 122.820 0.075 0.000 1.915 126 A HA -0.304 3.977 4.320 -0.065 0.000 0.220 126 A C 2.409 180.031 177.584 0.065 0.000 1.198 126 A CA 2.539 54.626 52.037 0.084 0.000 0.647 126 A CB -0.782 18.269 19.000 0.084 0.000 0.825 126 A HN 0.395 nan 8.150 nan 0.000 0.456 127 A N -0.767 122.079 122.820 0.043 0.000 2.067 127 A HA -0.114 4.167 4.320 -0.065 0.000 0.219 127 A C 1.638 179.236 177.584 0.025 0.000 1.158 127 A CA 1.566 53.621 52.037 0.030 0.000 0.661 127 A CB -0.443 18.567 19.000 0.016 0.000 0.801 127 A HN 0.574 nan 8.150 nan 0.000 0.452 128 N N -0.030 118.682 118.700 0.020 0.000 2.336 128 N HA 0.102 4.803 4.740 -0.065 0.000 0.189 128 N C -0.083 175.458 175.510 0.052 0.000 1.113 128 N CA 0.178 53.238 53.050 0.017 0.000 0.858 128 N CB 0.246 38.724 38.487 -0.014 0.000 0.970 128 N HN 0.305 nan 8.380 nan 0.000 0.471 129 I N 1.518 122.132 120.570 0.073 0.000 2.329 129 I HA 0.123 4.255 4.170 -0.065 0.000 0.295 129 I C 1.255 177.456 176.117 0.139 0.000 1.109 129 I CA -0.210 61.155 61.300 0.108 0.000 1.297 129 I CB 0.071 38.134 38.000 0.105 0.000 1.433 129 I HN -0.064 nan 8.210 nan 0.000 0.509 130 A N 6.023 128.970 122.820 0.212 0.000 2.081 130 A HA 0.065 4.346 4.320 -0.065 0.000 0.214 130 A C 0.373 178.149 177.584 0.321 0.000 1.158 130 A CA 0.374 52.562 52.037 0.252 0.000 0.724 130 A CB 0.256 19.436 19.000 0.301 0.000 0.826 130 A HN 0.715 nan 8.150 nan 0.000 0.463 131 W N -2.584 118.758 121.300 0.070 0.000 3.419 131 W HA 0.497 5.118 4.660 -0.066 0.000 0.298 131 W C -2.121 174.361 176.519 -0.061 0.000 1.260 131 W CA -1.394 55.894 57.345 -0.095 0.000 1.199 131 W CB 0.931 30.143 29.460 -0.413 0.000 1.349 131 W HN -0.085 nan 8.180 nan 0.000 0.557 132 c N 6.480 124.820 118.600 -0.433 0.000 2.478 132 c HA 0.742 5.273 4.570 -0.065 0.000 0.334 132 c C -0.948 172.701 174.090 -0.736 0.000 1.106 132 c CA -0.535 55.536 56.329 -0.431 0.000 1.363 132 c CB -0.150 42.205 42.510 -0.258 0.000 1.941 132 c HN 0.500 nan 8.230 nan 0.000 0.436 133 V N 4.602 124.020 119.914 -0.826 0.000 3.046 133 V HA 0.916 4.997 4.120 -0.065 0.000 0.316 133 V C -0.284 175.577 176.094 -0.388 0.000 1.104 133 V CA 0.016 61.857 62.300 -0.766 0.000 1.006 133 V CB 2.520 33.565 31.823 -1.297 0.000 1.058 133 V HN 0.812 nan 8.190 nan 0.000 0.440 134 S N 1.352 116.895 115.700 -0.260 0.000 2.536 134 S HA 0.615 5.046 4.470 -0.065 0.000 0.287 134 S C 0.070 174.607 174.600 -0.105 0.000 1.101 134 S CA 0.198 58.307 58.200 -0.152 0.000 0.950 134 S CB 1.825 64.959 63.200 -0.110 0.000 1.056 134 S HN 1.228 nan 8.310 nan 0.000 0.481 135 T N 1.987 116.501 114.554 -0.067 0.000 3.231 135 T HA 0.364 4.675 4.350 -0.065 0.000 0.292 135 T C 0.211 174.902 174.700 -0.016 0.000 1.001 135 T CA -0.311 61.768 62.100 -0.034 0.000 0.920 135 T CB -0.556 68.302 68.868 -0.017 0.000 1.140 135 T HN 0.500 nan 8.240 nan 0.000 0.525 136 L N 2.324 123.535 121.223 -0.021 0.000 2.513 136 L HA 0.352 4.654 4.340 -0.065 0.000 0.272 136 L C 0.952 177.818 176.870 -0.006 0.000 1.187 136 L CA -0.084 54.751 54.840 -0.009 0.000 0.895 136 L CB -0.021 42.030 42.059 -0.014 0.000 1.147 136 L HN 0.412 nan 8.230 nan 0.000 0.483 137 R N 2.304 122.805 120.500 0.002 0.000 3.908 137 R HA -0.176 4.125 4.340 -0.065 0.000 0.381 137 R C 0.953 177.253 176.300 -0.001 0.000 1.135 137 R CA 0.517 56.618 56.100 0.001 0.000 0.990 137 R CB -2.109 28.188 30.300 -0.004 0.000 1.557 137 R HN 1.156 nan 8.270 nan 0.000 0.535 138 G N 0.195 108.995 108.800 0.001 0.000 2.176 138 G HA2 -0.333 3.588 3.960 -0.065 0.000 0.253 138 G HA3 -0.333 3.588 3.960 -0.065 0.000 0.253 138 G C -0.047 174.852 174.900 -0.002 0.000 0.979 138 G CA 0.658 45.758 45.100 0.000 0.000 0.641 138 G HN 0.283 nan 8.290 nan 0.000 0.530 139 K N 0.834 121.231 120.400 -0.006 0.000 2.389 139 K HA 0.569 4.850 4.320 -0.065 0.000 0.261 139 K C 0.212 176.803 176.600 -0.015 0.000 1.014 139 K CA -0.683 55.599 56.287 -0.009 0.000 0.920 139 K CB 2.440 34.934 32.500 -0.011 0.000 1.149 139 K HN 0.067 nan 8.250 nan 0.000 0.444 140 V N 2.527 122.435 119.914 -0.009 0.000 2.446 140 V HA 0.117 4.198 4.120 -0.065 0.000 0.276 140 V C 0.129 176.209 176.094 -0.023 0.000 1.030 140 V CA -0.017 62.274 62.300 -0.015 0.000 1.033 140 V CB 0.802 32.631 31.823 0.010 0.000 0.993 140 V HN 0.727 nan 8.190 nan 0.000 0.477 141 S N 2.989 118.656 115.700 -0.055 0.000 2.547 141 S HA 0.475 4.907 4.470 -0.065 0.000 0.281 141 S C 0.653 175.190 174.600 -0.105 0.000 1.118 141 S CA 0.013 58.178 58.200 -0.058 0.000 0.947 141 S CB 2.024 65.193 63.200 -0.052 0.000 1.053 141 S HN 0.910 nan 8.310 nan 0.000 0.482 142 T N 0.989 115.499 114.554 -0.074 0.000 3.086 142 T HA 0.327 4.639 4.350 -0.065 0.000 0.250 142 T C 0.361 174.999 174.700 -0.103 0.000 1.074 142 T CA -0.153 61.888 62.100 -0.098 0.000 0.988 142 T CB -0.284 68.599 68.868 0.025 0.000 0.988 142 T HN 0.536 nan 8.240 nan 0.000 0.530 143 K N 1.250 121.600 120.400 -0.083 0.000 2.436 143 K HA 0.255 4.536 4.320 -0.065 0.000 0.275 143 K C 0.974 177.505 176.600 -0.114 0.000 0.999 143 K CA -0.263 55.975 56.287 -0.081 0.000 0.980 143 K CB 0.796 33.266 32.500 -0.051 0.000 0.919 143 K HN 0.146 nan 8.250 nan 0.000 0.484 144 L N 2.095 123.238 121.223 -0.133 0.000 2.072 144 L HA -0.127 4.175 4.340 -0.065 0.000 0.205 144 L C 2.508 179.367 176.870 -0.020 0.000 1.079 144 L CA 1.027 55.760 54.840 -0.178 0.000 0.752 144 L CB -0.467 41.418 42.059 -0.290 0.000 0.906 144 L HN 0.671 nan 8.230 nan 0.000 0.436 145 R N 0.525 121.029 120.500 0.006 0.000 2.153 145 R HA -0.233 4.069 4.340 -0.065 0.000 0.252 145 R C 1.716 178.019 176.300 0.006 0.000 1.158 145 R CA 2.209 58.322 56.100 0.021 0.000 0.975 145 R CB -0.127 30.177 30.300 0.007 0.000 0.871 145 R HN 0.399 nan 8.270 nan 0.000 0.450 146 D N -1.034 119.352 120.400 -0.024 0.000 2.216 146 D HA -0.085 4.516 4.640 -0.065 0.000 0.208 146 D C 1.895 178.168 176.300 -0.046 0.000 0.960 146 D CA 1.195 55.173 54.000 -0.036 0.000 0.861 146 D CB -0.378 40.391 40.800 -0.051 0.000 0.985 146 D HN 0.443 nan 8.370 nan 0.000 0.493 147 c N 1.471 120.030 118.600 -0.069 0.000 2.468 147 c HA 0.520 5.051 4.570 -0.065 0.000 0.277 147 c C 1.436 175.530 174.090 0.006 0.000 1.400 147 c CA -0.059 56.219 56.329 -0.084 0.000 1.770 147 c CB -1.017 41.389 42.510 -0.172 0.000 1.905 147 c HN 0.138 nan 8.230 nan 0.000 0.519 148 A N 1.615 124.490 122.820 0.092 0.000 2.507 148 A HA 0.313 4.595 4.320 -0.065 0.000 0.235 148 A C -0.050 177.569 177.584 0.057 0.000 1.070 148 A CA 0.383 52.522 52.037 0.170 0.000 0.768 148 A CB -0.050 19.068 19.000 0.196 0.000 1.011 148 A HN 0.642 nan 8.150 nan 0.000 0.502 149 D N 0.536 120.953 120.400 0.028 0.000 2.325 149 D HA 0.259 4.861 4.640 -0.065 0.000 0.251 149 D C 0.667 176.943 176.300 -0.040 0.000 1.196 149 D CA 0.293 54.282 54.000 -0.018 0.000 0.866 149 D CB 0.857 41.628 40.800 -0.048 0.000 1.101 149 D HN 0.505 nan 8.370 nan 0.000 0.476 150 Q N 2.357 122.138 119.800 -0.032 0.000 2.319 150 Q HA 0.081 4.382 4.340 -0.065 0.000 0.202 150 Q C 0.984 176.958 176.000 -0.044 0.000 0.896 150 Q CA -0.067 55.715 55.803 -0.035 0.000 0.942 150 Q CB 0.630 29.357 28.738 -0.019 0.000 1.083 150 Q HN 0.416 nan 8.270 nan 0.000 0.510 151 N N -1.129 117.537 118.700 -0.056 0.000 2.672 151 N HA 0.008 4.709 4.740 -0.065 0.000 0.229 151 N C 1.136 176.569 175.510 -0.128 0.000 1.043 151 N CA 1.424 54.447 53.050 -0.044 0.000 0.932 151 N CB 1.116 39.600 38.487 -0.004 0.000 1.500 151 N HN 0.222 nan 8.380 nan 0.000 0.445 152 G N 0.484 109.150 108.800 -0.222 0.000 2.352 152 G HA2 -0.240 3.682 3.960 -0.065 0.000 0.204 152 G HA3 -0.240 3.682 3.960 -0.065 0.000 0.204 152 G C 0.934 175.749 174.900 -0.141 0.000 1.004 152 G CA 0.470 45.216 45.100 -0.590 0.000 0.648 152 G HN 0.531 nan 8.290 nan 0.000 0.491 153 H N 1.386 120.439 119.070 -0.029 0.000 2.290 153 H HA -0.101 4.416 4.556 -0.065 0.000 0.298 153 H C 2.733 178.105 175.328 0.074 0.000 1.087 153 H CA 2.939 59.029 56.048 0.070 0.000 1.291 153 H CB -0.654 29.131 29.762 0.040 0.000 1.369 153 H HN 0.453 nan 8.280 nan 0.000 0.492 154 G N -0.718 108.203 108.800 0.202 0.000 2.422 154 G HA2 -0.229 3.692 3.960 -0.065 0.000 0.218 154 G HA3 -0.229 3.692 3.960 -0.065 0.000 0.218 154 G C 1.819 176.749 174.900 0.049 0.000 1.146 154 G CA 1.192 46.364 45.100 0.119 0.000 0.769 154 G HN 0.424 nan 8.290 nan 0.000 0.547 155 T N -0.232 114.327 114.554 0.008 0.000 2.720 155 T HA -0.141 4.170 4.350 -0.065 0.000 0.268 155 T C 2.013 176.710 174.700 -0.005 0.000 1.037 155 T CA 1.307 63.387 62.100 -0.033 0.000 1.144 155 T CB -0.379 68.428 68.868 -0.101 0.000 0.864 155 T HN 0.389 nan 8.240 nan 0.000 0.444 156 H N 0.636 119.701 119.070 -0.007 0.000 2.270 156 H HA -0.031 4.487 4.556 -0.065 0.000 0.299 156 H C 2.370 177.677 175.328 -0.035 0.000 1.077 156 H CA 1.556 57.627 56.048 0.037 0.000 1.294 156 H CB -0.476 29.367 29.762 0.134 0.000 1.371 156 H HN 0.130 nan 8.280 nan 0.000 0.491 157 V N 1.407 121.393 119.914 0.120 0.000 2.282 157 V HA -0.288 3.793 4.120 -0.065 0.000 0.249 157 V C 2.919 178.998 176.094 -0.025 0.000 1.057 157 V CA 2.073 64.396 62.300 0.038 0.000 1.032 157 V CB -0.600 31.237 31.823 0.023 0.000 0.645 157 V HN 0.347 nan 8.190 nan 0.000 0.447 158 I N 0.385 120.941 120.570 -0.024 0.000 2.286 158 I HA -0.165 3.966 4.170 -0.065 0.000 0.248 158 I C 2.513 178.573 176.117 -0.094 0.000 1.115 158 I CA 1.623 62.897 61.300 -0.043 0.000 1.392 158 I CB -0.779 37.205 38.000 -0.026 0.000 1.065 158 I HN 0.416 nan 8.210 nan 0.000 0.418 159 G N -0.374 108.342 108.800 -0.139 0.000 2.448 159 G HA2 -0.199 3.722 3.960 -0.065 0.000 0.219 159 G HA3 -0.199 3.722 3.960 -0.065 0.000 0.219 159 G C 1.635 176.426 174.900 -0.181 0.000 1.127 159 G CA 1.251 46.242 45.100 -0.182 0.000 0.766 159 G HN 0.278 nan 8.290 nan 0.000 0.552 160 T N 1.021 115.453 114.554 -0.204 0.000 2.857 160 T HA 0.038 4.349 4.350 -0.065 0.000 0.266 160 T C 2.370 176.937 174.700 -0.222 0.000 1.048 160 T CA 0.642 62.584 62.100 -0.264 0.000 1.139 160 T CB -0.066 68.609 68.868 -0.321 0.000 0.874 160 T HN 0.289 nan 8.240 nan 0.000 0.455 161 I N 0.628 121.113 120.570 -0.142 0.000 2.286 161 I HA 0.043 4.174 4.170 -0.065 0.000 0.245 161 I C 2.009 178.078 176.117 -0.080 0.000 1.104 161 I CA 1.036 62.282 61.300 -0.089 0.000 1.397 161 I CB -0.023 37.946 38.000 -0.052 0.000 1.072 161 I HN 0.156 nan 8.210 nan 0.000 0.417 162 A N 0.160 122.922 122.820 -0.096 0.000 2.596 162 A HA 0.646 4.928 4.320 -0.065 0.000 0.276 162 A C 0.615 178.131 177.584 -0.112 0.000 0.962 162 A CA -0.146 51.833 52.037 -0.098 0.000 1.010 162 A CB -0.272 18.686 19.000 -0.070 0.000 1.220 162 A HN 0.132 nan 8.150 nan 0.000 0.549 163 A N 0.541 123.289 122.820 -0.121 0.000 2.540 163 A HA 0.470 4.751 4.320 -0.065 0.000 0.239 163 A C 0.366 177.877 177.584 -0.123 0.000 1.061 163 A CA 0.233 52.203 52.037 -0.111 0.000 0.758 163 A CB -0.244 18.703 19.000 -0.089 0.000 0.991 163 A HN 0.588 nan 8.150 nan 0.000 0.502 164 L N 1.678 122.845 121.223 -0.094 0.000 2.467 164 L HA 0.074 4.375 4.340 -0.065 0.000 0.270 164 L C 0.937 177.719 176.870 -0.147 0.000 1.205 164 L CA -0.265 54.505 54.840 -0.117 0.000 0.828 164 L CB 0.237 42.259 42.059 -0.061 0.000 1.101 164 L HN 0.779 nan 8.230 nan 0.000 0.479 165 N N 2.277 120.847 118.700 -0.217 0.000 2.602 165 N HA 0.144 4.846 4.740 -0.065 0.000 0.238 165 N C -0.883 174.566 175.510 -0.102 0.000 1.084 165 N CA -0.222 52.700 53.050 -0.214 0.000 0.952 165 N CB -0.267 37.997 38.487 -0.372 0.000 1.244 165 N HN 0.715 nan 8.380 nan 0.000 0.512 166 N N 1.042 119.711 118.700 -0.052 0.000 3.649 166 N HA 0.248 4.949 4.740 -0.065 0.000 0.342 166 N C -0.423 175.084 175.510 -0.004 0.000 1.609 166 N CA -0.370 52.667 53.050 -0.022 0.000 0.692 166 N CB 0.195 38.675 38.487 -0.012 0.000 2.712 166 N HN -0.007 nan 8.380 nan 0.000 0.598 167 D N -0.873 119.530 120.400 0.005 0.000 2.360 167 D HA 0.326 4.928 4.640 -0.065 0.000 0.210 167 D C -0.030 176.273 176.300 0.006 0.000 1.047 167 D CA 0.108 54.113 54.000 0.008 0.000 0.854 167 D CB 0.351 41.157 40.800 0.010 0.000 0.936 167 D HN 0.532 nan 8.370 nan 0.000 0.514 168 I N -4.708 115.870 120.570 0.013 0.000 2.892 168 I HA 0.729 4.860 4.170 -0.065 0.000 0.306 168 I C 1.106 177.217 176.117 -0.010 0.000 1.078 168 I CA -0.892 60.416 61.300 0.014 0.000 1.032 168 I CB 1.836 39.877 38.000 0.069 0.000 1.229 168 I HN 0.097 nan 8.210 nan 0.000 0.435 169 G N 2.945 111.663 108.800 -0.137 0.000 2.574 169 G HA2 -0.205 3.716 3.960 -0.065 0.000 0.301 169 G HA3 -0.205 3.716 3.960 -0.065 0.000 0.301 169 G C 0.123 174.854 174.900 -0.282 0.000 1.166 169 G CA 1.315 46.170 45.100 -0.409 0.000 0.971 169 G HN 1.757 nan 8.290 nan 0.000 0.542 170 V N -3.409 116.475 119.914 -0.050 0.000 3.204 170 V HA 0.961 5.043 4.120 -0.065 0.000 0.308 170 V C -0.069 176.021 176.094 -0.005 0.000 1.324 170 V CA -0.018 62.269 62.300 -0.021 0.000 1.042 170 V CB 1.266 33.098 31.823 0.016 0.000 1.167 170 V HN 2.155 nan 8.190 nan 0.000 0.478 171 V N -0.509 119.402 119.914 -0.005 0.000 2.924 171 V HA 0.815 4.896 4.120 -0.065 0.000 0.300 171 V C 0.209 176.293 176.094 -0.018 0.000 1.227 171 V CA 0.543 62.819 62.300 -0.040 0.000 0.954 171 V CB 1.660 33.466 31.823 -0.029 0.000 1.055 171 V HN 1.579 nan 8.190 nan 0.000 0.429 172 G N 3.055 111.804 108.800 -0.084 0.000 2.522 172 G HA2 0.468 4.389 3.960 -0.065 0.000 0.304 172 G HA3 0.468 4.389 3.960 -0.065 0.000 0.304 172 G C 0.991 175.935 174.900 0.073 0.000 1.210 172 G CA 0.208 45.273 45.100 -0.057 0.000 0.960 172 G HN 0.872 nan 8.290 nan 0.000 0.497 173 V N 0.632 120.586 119.914 0.067 0.000 2.324 173 V HA -0.076 4.005 4.120 -0.065 0.000 0.250 173 V C 1.928 178.199 176.094 0.295 0.000 1.060 173 V CA 2.351 64.773 62.300 0.203 0.000 1.042 173 V CB -0.666 31.213 31.823 0.092 0.000 0.650 173 V HN 0.855 nan 8.190 nan 0.000 0.450 174 A N 0.178 123.048 122.820 0.083 0.000 2.842 174 A HA 0.574 4.856 4.320 -0.065 0.000 0.339 174 A C -1.672 175.827 177.584 -0.143 0.000 1.177 174 A CA -1.003 51.043 52.037 0.015 0.000 0.797 174 A CB 0.554 19.566 19.000 0.020 0.000 1.094 174 A HN 0.317 nan 8.150 nan 0.000 0.474 175 P HA 0.032 nan 4.420 nan 0.000 0.245 175 P C 0.998 178.144 177.300 -0.257 0.000 1.212 175 P CA 1.236 64.119 63.100 -0.362 0.000 0.774 175 P CB 0.335 31.651 31.700 -0.639 0.000 0.999 176 G N -0.545 108.128 108.800 -0.212 0.000 3.519 176 G HA2 0.163 4.085 3.960 -0.065 0.000 0.269 176 G HA3 0.163 4.085 3.960 -0.065 0.000 0.269 176 G C -0.068 174.782 174.900 -0.084 0.000 1.028 176 G CA 0.043 45.064 45.100 -0.132 0.000 0.809 176 G HN 0.188 nan 8.290 nan 0.000 0.521 177 V N 0.846 120.714 119.914 -0.078 0.000 2.649 177 V HA 0.291 4.372 4.120 -0.065 0.000 0.292 177 V C 0.035 176.098 176.094 -0.051 0.000 1.055 177 V CA -0.558 61.707 62.300 -0.059 0.000 1.023 177 V CB 1.375 33.167 31.823 -0.052 0.000 0.992 177 V HN 0.468 nan 8.190 nan 0.000 0.480 178 Q N 5.409 125.177 119.800 -0.053 0.000 2.352 178 Q HA 0.426 4.727 4.340 -0.065 0.000 0.260 178 Q C -0.771 175.199 176.000 -0.050 0.000 0.976 178 Q CA -0.029 55.755 55.803 -0.031 0.000 0.881 178 Q CB 1.126 29.849 28.738 -0.025 0.000 1.235 178 Q HN 0.505 nan 8.270 nan 0.000 0.419 179 I N 2.148 122.738 120.570 0.034 0.000 2.569 179 I HA 0.269 4.401 4.170 -0.065 0.000 0.296 179 I C -1.016 175.262 176.117 0.270 0.000 1.028 179 I CA -0.881 60.457 61.300 0.063 0.000 1.082 179 I CB 1.397 39.429 38.000 0.053 0.000 1.264 179 I HN 0.566 nan 8.210 nan 0.000 0.429 180 Y N 3.036 123.397 120.300 0.102 0.000 2.402 180 Y HA 0.243 4.755 4.550 -0.063 0.000 0.332 180 Y C 0.792 176.712 175.900 0.035 0.000 0.960 180 Y CA -1.260 56.929 58.100 0.147 0.000 1.228 180 Y CB 1.610 40.229 38.460 0.264 0.000 1.120 180 Y HN 0.436 nan 8.280 nan 0.000 0.491 181 S N 3.778 119.544 115.700 0.110 0.000 2.416 181 S HA 0.501 4.933 4.470 -0.065 0.000 0.287 181 S C -0.698 173.842 174.600 -0.101 0.000 1.139 181 S CA -0.441 57.766 58.200 0.012 0.000 1.058 181 S CB -0.257 62.942 63.200 -0.001 0.000 0.967 181 S HN 0.328 nan 8.310 nan 0.000 0.495 182 V N 7.424 127.300 119.914 -0.063 0.000 2.313 182 V HA 0.409 4.490 4.120 -0.065 0.000 0.278 182 V C 0.455 176.506 176.094 -0.073 0.000 1.017 182 V CA -0.803 61.422 62.300 -0.124 0.000 0.823 182 V CB 0.847 32.631 31.823 -0.064 0.000 1.010 182 V HN 0.846 nan 8.190 nan 0.000 0.443 183 R N 4.096 124.536 120.500 -0.099 0.000 2.272 183 R HA 0.320 4.621 4.340 -0.065 0.000 0.334 183 R C 0.663 176.939 176.300 -0.039 0.000 1.117 183 R CA -0.014 56.052 56.100 -0.056 0.000 0.966 183 R CB 0.821 31.084 30.300 -0.063 0.000 1.049 183 R HN 0.698 nan 8.270 nan 0.000 0.477 184 V N 2.741 122.646 119.914 -0.014 0.000 3.645 184 V HA 0.311 4.392 4.120 -0.065 0.000 0.275 184 V C 0.200 176.298 176.094 0.006 0.000 1.356 184 V CA -0.024 62.277 62.300 0.002 0.000 1.051 184 V CB -0.011 31.823 31.823 0.018 0.000 0.828 184 V HN 0.430 nan 8.190 nan 0.000 0.441 185 L N 2.326 123.545 121.223 -0.006 0.000 2.334 185 L HA 0.607 4.908 4.340 -0.065 0.000 0.273 185 L C -0.084 176.771 176.870 -0.025 0.000 1.013 185 L CA -0.794 54.033 54.840 -0.021 0.000 0.816 185 L CB 1.729 43.752 42.059 -0.059 0.000 1.278 185 L HN 0.330 nan 8.230 nan 0.000 0.431 186 D N 1.497 121.882 120.400 -0.025 0.000 2.469 186 D HA 0.197 4.798 4.640 -0.065 0.000 0.278 186 D C 1.022 177.307 176.300 -0.026 0.000 1.231 186 D CA -0.215 53.773 54.000 -0.021 0.000 1.075 186 D CB 0.571 41.363 40.800 -0.013 0.000 1.121 186 D HN 0.492 nan 8.370 nan 0.000 0.571 187 A N -0.991 121.818 122.820 -0.019 0.000 2.125 187 A HA -0.145 4.136 4.320 -0.065 0.000 0.219 187 A C 2.040 179.613 177.584 -0.018 0.000 1.156 187 A CA 1.006 53.032 52.037 -0.017 0.000 0.671 187 A CB -0.585 18.408 19.000 -0.012 0.000 0.794 187 A HN 0.468 nan 8.150 nan 0.000 0.459 188 R N -1.825 118.661 120.500 -0.023 0.000 2.254 188 R HA 0.168 4.469 4.340 -0.065 0.000 0.195 188 R C 1.257 177.526 176.300 -0.052 0.000 0.957 188 R CA 0.624 56.709 56.100 -0.025 0.000 1.024 188 R CB 0.020 30.308 30.300 -0.020 0.000 0.952 188 R HN 0.698 nan 8.270 nan 0.000 0.484 189 G N 1.394 110.140 108.800 -0.090 0.000 2.132 189 G HA2 -0.261 3.660 3.960 -0.065 0.000 0.234 189 G HA3 -0.261 3.660 3.960 -0.065 0.000 0.234 189 G C -0.093 174.705 174.900 -0.170 0.000 0.989 189 G CA 0.456 45.433 45.100 -0.206 0.000 0.676 189 G HN 0.385 nan 8.290 nan 0.000 0.522 190 S N -0.805 114.844 115.700 -0.084 0.000 2.536 190 S HA 0.928 5.360 4.470 -0.065 0.000 0.298 190 S C 0.083 174.677 174.600 -0.009 0.000 1.083 190 S CA 0.730 58.907 58.200 -0.038 0.000 0.995 190 S CB 2.100 65.288 63.200 -0.020 0.000 1.058 190 S HN 1.862 nan 8.310 nan 0.000 0.488 191 G N 1.399 110.216 108.800 0.028 0.000 2.677 191 G HA2 0.566 4.488 3.960 -0.065 0.000 0.291 191 G HA3 0.566 4.488 3.960 -0.065 0.000 0.291 191 G C -0.913 174.055 174.900 0.113 0.000 1.435 191 G CA -0.456 44.676 45.100 0.052 0.000 0.826 191 G HN 1.191 nan 8.290 nan 0.000 0.491 192 S N -0.385 115.388 115.700 0.122 0.000 2.616 192 S HA 0.359 4.790 4.470 -0.065 0.000 0.277 192 S C 0.794 175.579 174.600 0.309 0.000 1.234 192 S CA -0.657 57.657 58.200 0.190 0.000 1.028 192 S CB 1.272 64.544 63.200 0.120 0.000 0.988 192 S HN 0.570 nan 8.310 nan 0.000 0.522 193 Y N 1.391 121.765 120.300 0.124 0.000 2.193 193 Y HA -0.248 4.264 4.550 -0.063 0.000 0.285 193 Y C 3.098 179.154 175.900 0.260 0.000 1.166 193 Y CA 1.280 59.497 58.100 0.194 0.000 1.181 193 Y CB -0.215 38.398 38.460 0.256 0.000 0.976 193 Y HN 0.903 nan 8.280 nan 0.000 0.520 194 S N -0.575 115.344 115.700 0.365 0.000 2.387 194 S HA -0.166 4.266 4.470 -0.065 0.000 0.226 194 S C 1.419 176.100 174.600 0.134 0.000 1.026 194 S CA 1.352 59.672 58.200 0.200 0.000 0.972 194 S CB -0.358 62.863 63.200 0.035 0.000 0.814 194 S HN 0.338 nan 8.310 nan 0.000 0.477 195 D N 1.804 122.272 120.400 0.113 0.000 2.144 195 D HA 0.075 4.676 4.640 -0.065 0.000 0.200 195 D C 1.827 178.171 176.300 0.072 0.000 0.978 195 D CA 0.827 54.870 54.000 0.072 0.000 0.833 195 D CB -0.370 40.463 40.800 0.055 0.000 0.961 195 D HN 0.451 nan 8.370 nan 0.000 0.470 196 I N 1.087 121.712 120.570 0.092 0.000 2.163 196 I HA -0.237 3.894 4.170 -0.065 0.000 0.240 196 I C 2.484 178.643 176.117 0.070 0.000 1.081 196 I CA 1.081 62.417 61.300 0.060 0.000 1.353 196 I CB -0.278 37.732 38.000 0.016 0.000 1.054 196 I HN -0.082 nan 8.210 nan 0.000 0.407 197 A N 0.974 123.859 122.820 0.109 0.000 1.948 197 A HA -0.222 4.059 4.320 -0.065 0.000 0.220 197 A C 2.298 179.941 177.584 0.099 0.000 1.177 197 A CA 1.790 53.903 52.037 0.126 0.000 0.636 197 A CB -1.021 18.122 19.000 0.238 0.000 0.815 197 A HN 0.441 nan 8.150 nan 0.000 0.449 198 I N -0.462 120.159 120.570 0.086 0.000 2.226 198 I HA -0.196 3.935 4.170 -0.065 0.000 0.245 198 I C 2.705 178.858 176.117 0.060 0.000 1.100 198 I CA 1.051 62.389 61.300 0.063 0.000 1.374 198 I CB -0.669 37.358 38.000 0.045 0.000 1.057 198 I HN 0.393 nan 8.210 nan 0.000 0.413 199 G N 1.396 110.228 108.800 0.053 0.000 2.446 199 G HA2 -0.221 3.701 3.960 -0.065 0.000 0.217 199 G HA3 -0.221 3.701 3.960 -0.065 0.000 0.217 199 G C 1.685 176.629 174.900 0.074 0.000 1.168 199 G CA 0.801 45.928 45.100 0.046 0.000 0.771 199 G HN 0.326 nan 8.290 nan 0.000 0.551 200 I N 0.600 121.216 120.570 0.078 0.000 2.163 200 I HA -0.185 3.946 4.170 -0.065 0.000 0.243 200 I C 2.651 178.826 176.117 0.096 0.000 1.085 200 I CA 1.720 63.073 61.300 0.088 0.000 1.347 200 I CB -0.343 37.703 38.000 0.076 0.000 1.044 200 I HN 0.327 nan 8.210 nan 0.000 0.408 201 E N 0.751 121.002 120.200 0.085 0.000 2.097 201 E HA -0.287 4.024 4.350 -0.065 0.000 0.196 201 E C 2.220 178.886 176.600 0.111 0.000 1.000 201 E CA 1.383 57.833 56.400 0.084 0.000 0.804 201 E CB 0.055 29.797 29.700 0.070 0.000 0.740 201 E HN 0.396 nan 8.360 nan 0.000 0.454 202 Q N -0.246 119.633 119.800 0.131 0.000 2.226 202 Q HA -0.109 4.193 4.340 -0.065 0.000 0.204 202 Q C 2.056 178.240 176.000 0.308 0.000 0.975 202 Q CA 1.330 57.260 55.803 0.211 0.000 0.866 202 Q CB -0.271 28.563 28.738 0.159 0.000 0.915 202 Q HN 0.431 nan 8.270 nan 0.000 0.440 203 A N 0.393 123.362 122.820 0.249 0.000 1.968 203 A HA -0.064 4.218 4.320 -0.065 0.000 0.217 203 A C 2.115 179.850 177.584 0.252 0.000 1.169 203 A CA 0.710 52.935 52.037 0.313 0.000 0.638 203 A CB -0.373 18.755 19.000 0.215 0.000 0.812 203 A HN 0.284 nan 8.150 nan 0.000 0.446 204 I N -0.550 120.117 120.570 0.162 0.000 2.333 204 I HA -0.164 3.967 4.170 -0.065 0.000 0.246 204 I C 2.265 178.432 176.117 0.084 0.000 1.106 204 I CA 0.825 62.188 61.300 0.105 0.000 1.411 204 I CB -0.261 37.783 38.000 0.074 0.000 1.082 204 I HN 0.250 nan 8.210 nan 0.000 0.420 205 L N 0.454 121.728 121.223 0.084 0.000 2.072 205 L HA 0.070 4.371 4.340 -0.065 0.000 0.205 205 L C 1.324 178.170 176.870 -0.041 0.000 1.079 205 L CA 0.769 55.628 54.840 0.031 0.000 0.752 205 L CB -1.097 40.991 42.059 0.048 0.000 0.906 205 L HN 0.484 nan 8.230 nan 0.000 0.436 206 G N -0.556 108.214 108.800 -0.050 0.000 2.828 206 G HA2 -0.212 3.709 3.960 -0.065 0.000 0.463 206 G HA3 -0.212 3.709 3.960 -0.065 0.000 0.463 206 G C -2.220 172.134 174.900 -0.910 0.000 1.394 206 G CA -0.314 44.565 45.100 -0.369 0.000 0.862 206 G HN 0.049 nan 8.290 nan 0.000 0.540 207 P HA 0.034 nan 4.420 nan 0.000 0.222 207 P C 1.235 178.179 177.300 -0.594 0.000 1.147 207 P CA 1.736 63.925 63.100 -1.519 0.000 0.790 207 P CB -0.075 30.688 31.700 -1.562 0.000 0.780 208 D N -1.337 118.822 120.400 -0.401 0.000 2.363 208 D HA 0.044 4.646 4.640 -0.065 0.000 0.226 208 D C 1.450 177.668 176.300 -0.136 0.000 1.020 208 D CA 0.522 54.395 54.000 -0.212 0.000 0.892 208 D CB -1.330 39.376 40.800 -0.158 0.000 0.900 208 D HN 0.158 nan 8.370 nan 0.000 0.531 209 G N -0.513 108.204 108.800 -0.137 0.000 2.212 209 G HA2 -0.247 3.674 3.960 -0.065 0.000 0.267 209 G HA3 -0.247 3.674 3.960 -0.065 0.000 0.267 209 G C 0.062 174.942 174.900 -0.033 0.000 1.002 209 G CA 0.697 45.767 45.100 -0.050 0.000 0.729 209 G HN 0.460 nan 8.290 nan 0.000 0.517 210 V N -0.765 119.120 119.914 -0.048 0.000 2.588 210 V HA 0.748 4.830 4.120 -0.065 0.000 0.304 210 V C 1.071 177.150 176.094 -0.025 0.000 1.042 210 V CA -0.094 62.189 62.300 -0.029 0.000 0.877 210 V CB 1.301 33.104 31.823 -0.033 0.000 0.996 210 V HN 0.571 nan 8.190 nan 0.000 0.425 211 A N 2.801 125.616 122.820 -0.008 0.000 1.832 211 A HA 0.001 4.283 4.320 -0.065 0.000 0.214 211 A C 1.009 178.590 177.584 -0.005 0.000 1.204 211 A CA 1.606 53.643 52.037 0.000 0.000 0.606 211 A CB -0.166 18.839 19.000 0.008 0.000 0.849 211 A HN 0.792 nan 8.150 nan 0.000 0.445 212 D N -1.187 119.210 120.400 -0.006 0.000 2.434 212 D HA 0.251 4.852 4.640 -0.065 0.000 0.275 212 D C 0.680 176.975 176.300 -0.009 0.000 1.172 212 D CA -0.301 53.696 54.000 -0.006 0.000 0.916 212 D CB 0.513 41.312 40.800 -0.003 0.000 1.041 212 D HN 0.255 nan 8.370 nan 0.000 0.501 213 K N 1.122 121.514 120.400 -0.014 0.000 2.211 213 K HA -0.148 4.133 4.320 -0.065 0.000 0.204 213 K C 0.473 177.066 176.600 -0.011 0.000 1.047 213 K CA 1.500 57.777 56.287 -0.016 0.000 0.935 213 K CB 0.357 32.843 32.500 -0.023 0.000 0.728 213 K HN 0.394 nan 8.250 nan 0.000 0.452 214 D N -2.048 118.348 120.400 -0.008 0.000 2.398 214 D HA 0.072 4.674 4.640 -0.065 0.000 0.210 214 D C 0.815 177.114 176.300 -0.002 0.000 1.094 214 D CA 0.496 54.494 54.000 -0.004 0.000 0.839 214 D CB 0.193 40.992 40.800 -0.002 0.000 0.963 214 D HN 0.196 nan 8.370 nan 0.000 0.506 215 G N 2.121 110.920 108.800 -0.003 0.000 2.249 215 G HA2 -0.312 3.609 3.960 -0.065 0.000 0.273 215 G HA3 -0.312 3.609 3.960 -0.065 0.000 0.273 215 G C 0.362 175.262 174.900 0.000 0.000 1.036 215 G CA 0.666 45.765 45.100 -0.002 0.000 0.824 215 G HN 0.531 nan 8.290 nan 0.000 0.504 216 D N -1.606 118.794 120.400 0.001 0.000 2.350 216 D HA 0.369 4.970 4.640 -0.065 0.000 0.213 216 D C 1.922 178.223 176.300 0.002 0.000 1.031 216 D CA 0.803 54.805 54.000 0.003 0.000 0.861 216 D CB -0.339 40.464 40.800 0.006 0.000 0.926 216 D HN 1.467 nan 8.370 nan 0.000 0.520 217 G N 0.285 109.086 108.800 0.001 0.000 2.241 217 G HA2 -0.251 3.671 3.960 -0.065 0.000 0.244 217 G HA3 -0.251 3.671 3.960 -0.065 0.000 0.244 217 G C 0.130 175.028 174.900 -0.003 0.000 0.998 217 G CA 0.122 45.221 45.100 -0.001 0.000 0.621 217 G HN 0.407 nan 8.290 nan 0.000 0.519 218 I N 1.356 121.927 120.570 0.001 0.000 2.331 218 I HA 0.506 4.637 4.170 -0.065 0.000 0.292 218 I C 1.284 177.402 176.117 0.001 0.000 0.998 218 I CA -0.529 60.772 61.300 0.003 0.000 1.267 218 I CB 1.087 39.096 38.000 0.015 0.000 1.386 218 I HN 0.083 nan 8.210 nan 0.000 0.476 219 I N 3.809 124.376 120.570 -0.005 0.000 3.738 219 I HA 0.250 4.381 4.170 -0.065 0.000 0.250 219 I C 1.078 177.188 176.117 -0.011 0.000 1.117 219 I CA -0.044 61.252 61.300 -0.006 0.000 1.624 219 I CB -0.068 37.929 38.000 -0.005 0.000 1.637 219 I HN 0.548 nan 8.210 nan 0.000 0.431 220 A N 1.129 123.938 122.820 -0.019 0.000 2.488 220 A HA 0.419 4.701 4.320 -0.065 0.000 0.249 220 A C 1.184 178.757 177.584 -0.019 0.000 1.083 220 A CA 0.792 52.812 52.037 -0.028 0.000 0.768 220 A CB -0.492 18.486 19.000 -0.038 0.000 1.017 220 A HN 0.944 nan 8.150 nan 0.000 0.496 221 G N 1.547 110.325 108.800 -0.037 0.000 2.234 221 G HA2 -0.235 3.686 3.960 -0.065 0.000 0.260 221 G HA3 -0.235 3.686 3.960 -0.065 0.000 0.260 221 G C 0.198 175.111 174.900 0.022 0.000 0.987 221 G CA 0.471 45.563 45.100 -0.013 0.000 0.625 221 G HN 1.014 nan 8.290 nan 0.000 0.532 222 D N 1.592 121.998 120.400 0.010 0.000 2.339 222 D HA 0.350 4.952 4.640 -0.065 0.000 0.256 222 D C -0.310 175.986 176.300 -0.007 0.000 1.214 222 D CA -1.581 52.435 54.000 0.026 0.000 0.877 222 D CB 1.417 42.226 40.800 0.015 0.000 1.111 222 D HN 0.214 nan 8.370 nan 0.000 0.478 223 P HA -0.078 nan 4.420 nan 0.000 0.234 223 P C 0.591 177.885 177.300 -0.011 0.000 1.167 223 P CA 0.493 63.580 63.100 -0.022 0.000 0.763 223 P CB 0.513 32.236 31.700 0.038 0.000 0.835 224 D N -0.671 119.729 120.400 -0.000 0.000 2.333 224 D HA -0.025 4.576 4.640 -0.065 0.000 0.208 224 D C 0.440 176.729 176.300 -0.019 0.000 0.984 224 D CA 0.465 54.461 54.000 -0.007 0.000 0.873 224 D CB 0.121 40.921 40.800 0.001 0.000 0.935 224 D HN -0.002 nan 8.370 nan 0.000 0.521 225 D N -0.599 119.789 120.400 -0.021 0.000 2.442 225 D HA 0.147 4.748 4.640 -0.065 0.000 0.254 225 D C -0.078 176.204 176.300 -0.030 0.000 1.069 225 D CA -0.262 53.722 54.000 -0.027 0.000 1.017 225 D CB 1.465 42.254 40.800 -0.018 0.000 1.172 225 D HN 0.160 nan 8.370 nan 0.000 0.561 226 D N -1.628 118.757 120.400 -0.026 0.000 2.535 226 D HA 0.220 4.821 4.640 -0.065 0.000 0.229 226 D C 0.105 176.463 176.300 0.097 0.000 1.238 226 D CA -0.461 53.544 54.000 0.007 0.000 0.824 226 D CB -0.169 40.597 40.800 -0.057 0.000 1.045 226 D HN 0.299 nan 8.370 nan 0.000 0.500 227 A N 0.674 123.527 122.820 0.055 0.000 2.531 227 A HA 0.503 4.784 4.320 -0.065 0.000 0.236 227 A C 0.944 178.560 177.584 0.054 0.000 1.062 227 A CA 0.086 52.176 52.037 0.090 0.000 0.760 227 A CB 0.041 19.063 19.000 0.036 0.000 0.995 227 A HN 0.487 nan 8.150 nan 0.000 0.501 228 A N 1.576 124.436 122.820 0.067 0.000 2.466 228 A HA 0.402 4.684 4.320 -0.065 0.000 0.238 228 A C 0.689 178.239 177.584 -0.055 0.000 1.074 228 A CA 0.207 52.181 52.037 -0.105 0.000 0.774 228 A CB -0.002 18.962 19.000 -0.060 0.000 1.015 228 A HN 0.853 nan 8.150 nan 0.000 0.498 229 E N -0.475 119.675 120.200 -0.083 0.000 2.452 229 E HA 0.223 4.535 4.350 -0.065 0.000 0.197 229 E C -0.482 176.100 176.600 -0.030 0.000 1.022 229 E CA 0.565 56.933 56.400 -0.054 0.000 0.890 229 E CB 0.534 30.196 29.700 -0.064 0.000 0.918 229 E HN 0.357 nan 8.360 nan 0.000 0.496 230 V N 1.174 121.073 119.914 -0.025 0.000 2.686 230 V HA 0.424 4.505 4.120 -0.065 0.000 0.306 230 V C -0.545 175.565 176.094 0.026 0.000 1.065 230 V CA -0.728 61.575 62.300 0.005 0.000 0.894 230 V CB 2.270 34.095 31.823 0.003 0.000 1.004 230 V HN -0.037 nan 8.190 nan 0.000 0.424 231 I N 2.742 123.345 120.570 0.055 0.000 2.406 231 I HA 0.517 4.648 4.170 -0.065 0.000 0.290 231 I C -0.132 176.032 176.117 0.078 0.000 0.999 231 I CA -0.160 61.184 61.300 0.074 0.000 1.124 231 I CB 2.086 40.139 38.000 0.089 0.000 1.289 231 I HN 0.630 nan 8.210 nan 0.000 0.441 232 S N 7.728 123.474 115.700 0.076 0.000 2.530 232 S HA 0.653 5.084 4.470 -0.065 0.000 0.322 232 S C -0.602 174.049 174.600 0.084 0.000 1.085 232 S CA -0.604 57.642 58.200 0.077 0.000 1.096 232 S CB 0.572 63.810 63.200 0.064 0.000 0.988 232 S HN 0.520 nan 8.310 nan 0.000 0.466 233 M N 3.970 123.624 119.600 0.090 0.000 1.987 233 M HA 0.260 4.702 4.480 -0.065 0.000 0.298 233 M C -0.124 176.237 176.300 0.101 0.000 0.892 233 M CA -0.268 55.087 55.300 0.090 0.000 0.885 233 M CB 1.597 34.244 32.600 0.078 0.000 1.469 233 M HN 0.418 nan 8.290 nan 0.000 0.389 234 S N 4.288 120.065 115.700 0.127 0.000 3.811 234 S HA 0.400 4.831 4.470 -0.065 0.000 0.205 234 S C -0.463 174.248 174.600 0.185 0.000 1.445 234 S CA -0.336 57.963 58.200 0.165 0.000 1.097 234 S CB -0.993 62.328 63.200 0.200 0.000 1.350 234 S HN 0.534 nan 8.310 nan 0.000 0.471 235 L N -2.523 118.769 121.223 0.115 0.000 2.720 235 L HA 1.066 5.367 4.340 -0.065 0.000 0.261 235 L C -0.407 176.502 176.870 0.065 0.000 1.046 235 L CA -0.856 54.032 54.840 0.080 0.000 0.886 235 L CB 0.980 43.071 42.059 0.054 0.000 1.493 235 L HN 0.081 nan 8.230 nan 0.000 0.407 236 G N -1.800 107.041 108.800 0.069 0.000 2.489 236 G HA2 0.717 4.639 3.960 -0.065 0.000 0.291 236 G HA3 0.717 4.639 3.960 -0.065 0.000 0.291 236 G C -1.420 173.565 174.900 0.142 0.000 1.487 236 G CA -0.044 45.100 45.100 0.075 0.000 0.795 236 G HN 1.183 nan 8.290 nan 0.000 0.513 237 G N -0.805 108.126 108.800 0.217 0.000 2.684 237 G HA2 0.758 4.679 3.960 -0.065 0.000 0.290 237 G HA3 0.758 4.679 3.960 -0.065 0.000 0.290 237 G C -2.197 172.885 174.900 0.305 0.000 1.425 237 G CA -0.799 44.475 45.100 0.290 0.000 0.822 237 G HN 0.435 nan 8.290 nan 0.000 0.482 238 P HA 0.183 nan 4.420 nan 0.000 0.236 238 P C 0.707 178.125 177.300 0.196 0.000 1.177 238 P CA 0.581 63.803 63.100 0.203 0.000 0.773 238 P CB 0.516 32.273 31.700 0.095 0.000 0.878 239 A N 0.577 123.469 122.820 0.119 0.000 2.309 239 A HA 0.405 4.686 4.320 -0.065 0.000 0.298 239 A C -0.403 177.052 177.584 -0.215 0.000 1.165 239 A CA -0.279 51.715 52.037 -0.071 0.000 0.821 239 A CB 0.133 19.005 19.000 -0.213 0.000 1.102 239 A HN -0.080 nan 8.150 nan 0.000 0.500 240 D N 1.252 121.342 120.400 -0.516 0.000 2.193 240 D HA 0.473 5.074 4.640 -0.065 0.000 0.244 240 D C -1.049 175.111 176.300 -0.234 0.000 1.064 240 D CA 0.041 53.645 54.000 -0.661 0.000 0.845 240 D CB 0.905 41.172 40.800 -0.889 0.000 1.148 240 D HN 0.490 nan 8.370 nan 0.000 0.464 241 D N 1.168 121.473 120.400 -0.158 0.000 2.661 241 D HA 0.080 4.682 4.640 -0.065 0.000 0.228 241 D C 0.666 176.872 176.300 -0.156 0.000 1.183 241 D CA -0.400 53.485 54.000 -0.192 0.000 0.844 241 D CB 2.126 42.632 40.800 -0.490 0.000 1.555 241 D HN 0.370 nan 8.370 nan 0.000 0.453 242 S N 0.588 116.272 115.700 -0.028 0.000 2.428 242 S HA -0.202 4.230 4.470 -0.065 0.000 0.230 242 S C 2.001 176.629 174.600 0.047 0.000 1.014 242 S CA 0.663 58.902 58.200 0.064 0.000 0.957 242 S CB -0.608 62.652 63.200 0.100 0.000 0.784 242 S HN 0.672 nan 8.310 nan 0.000 0.499 243 Y N 1.463 121.809 120.300 0.076 0.000 2.181 243 Y HA 0.114 4.625 4.550 -0.064 0.000 0.288 243 Y C 2.217 178.149 175.900 0.055 0.000 1.146 243 Y CA 0.676 58.809 58.100 0.055 0.000 1.164 243 Y CB -0.882 37.614 38.460 0.060 0.000 0.982 243 Y HN 0.259 nan 8.280 nan 0.000 0.515 244 L N -0.486 120.505 121.223 -0.387 0.000 2.027 244 L HA -0.121 4.181 4.340 -0.065 0.000 0.206 244 L C 2.385 179.201 176.870 -0.090 0.000 1.074 244 L CA 1.611 56.346 54.840 -0.174 0.000 0.745 244 L CB -1.314 40.593 42.059 -0.253 0.000 0.898 244 L HN 0.367 nan 8.230 nan 0.000 0.433 245 Y N 0.456 120.571 120.300 -0.308 0.000 2.165 245 Y HA -0.270 4.241 4.550 -0.066 0.000 0.286 245 Y C 2.370 178.077 175.900 -0.322 0.000 1.155 245 Y CA 2.005 59.785 58.100 -0.533 0.000 1.164 245 Y CB -0.630 37.537 38.460 -0.488 0.000 0.978 245 Y HN 0.413 nan 8.280 nan 0.000 0.513 246 D N -0.740 119.500 120.400 -0.265 0.000 2.178 246 D HA -0.169 4.432 4.640 -0.065 0.000 0.202 246 D C 2.093 178.292 176.300 -0.168 0.000 0.974 246 D CA 0.941 54.786 54.000 -0.258 0.000 0.841 246 D CB -0.168 40.573 40.800 -0.099 0.000 0.953 246 D HN 0.331 nan 8.370 nan 0.000 0.478 247 M N -0.049 119.500 119.600 -0.086 0.000 2.175 247 M HA -0.029 4.412 4.480 -0.065 0.000 0.264 247 M C 1.596 177.871 176.300 -0.042 0.000 1.063 247 M CA 0.933 56.217 55.300 -0.027 0.000 1.119 247 M CB -0.176 32.445 32.600 0.035 0.000 1.377 247 M HN 0.018 nan 8.290 nan 0.000 0.415 248 I N -0.363 120.152 120.570 -0.092 0.000 2.252 248 I HA -0.259 3.873 4.170 -0.065 0.000 0.245 248 I C 2.283 178.352 176.117 -0.081 0.000 1.102 248 I CA 1.378 62.645 61.300 -0.055 0.000 1.385 248 I CB -1.031 36.934 38.000 -0.058 0.000 1.064 248 I HN 0.290 nan 8.210 nan 0.000 0.414 249 I N 0.496 120.907 120.570 -0.264 0.000 2.208 249 I HA -0.327 3.805 4.170 -0.065 0.000 0.245 249 I C 2.678 178.774 176.117 -0.034 0.000 1.097 249 I CA 1.164 62.346 61.300 -0.197 0.000 1.363 249 I CB -0.423 37.345 38.000 -0.387 0.000 1.051 249 I HN 0.273 nan 8.210 nan 0.000 0.413 250 Q N 0.760 120.532 119.800 -0.048 0.000 2.061 250 Q HA -0.202 4.099 4.340 -0.065 0.000 0.204 250 Q C 2.488 178.509 176.000 0.034 0.000 0.984 250 Q CA 2.112 57.915 55.803 -0.001 0.000 0.846 250 Q CB -0.796 27.941 28.738 -0.002 0.000 0.902 250 Q HN 0.594 nan 8.270 nan 0.000 0.421 251 A N 0.014 122.864 122.820 0.050 0.000 1.877 251 A HA -0.225 4.057 4.320 -0.065 0.000 0.216 251 A C 2.075 179.714 177.584 0.092 0.000 1.186 251 A CA 1.564 53.643 52.037 0.070 0.000 0.620 251 A CB -1.068 17.982 19.000 0.084 0.000 0.822 251 A HN 0.428 nan 8.150 nan 0.000 0.443 252 Y N 1.079 121.376 120.300 -0.005 0.000 2.165 252 Y HA -0.211 4.302 4.550 -0.062 0.000 0.286 252 Y C 2.251 178.148 175.900 -0.004 0.000 1.155 252 Y CA 2.133 60.235 58.100 0.004 0.000 1.164 252 Y CB -0.150 38.313 38.460 0.006 0.000 0.978 252 Y HN 0.330 nan 8.280 nan 0.000 0.513 253 N N -0.021 118.746 118.700 0.112 0.000 2.459 253 N HA -0.058 4.643 4.740 -0.065 0.000 0.181 253 N C 1.456 176.946 175.510 -0.034 0.000 1.046 253 N CA 0.888 53.956 53.050 0.030 0.000 0.904 253 N CB -0.135 38.391 38.487 0.064 0.000 0.964 253 N HN 0.430 nan 8.380 nan 0.000 0.444 254 A N 0.169 122.973 122.820 -0.027 0.000 2.238 254 A HA 0.314 4.595 4.320 -0.065 0.000 0.208 254 A C 1.430 178.976 177.584 -0.064 0.000 1.177 254 A CA 0.723 52.743 52.037 -0.029 0.000 0.804 254 A CB -0.368 18.632 19.000 -0.000 0.000 0.823 254 A HN 0.287 nan 8.150 nan 0.000 0.482 255 G N -0.865 107.855 108.800 -0.134 0.000 2.143 255 G HA2 -0.229 3.693 3.960 -0.065 0.000 0.248 255 G HA3 -0.229 3.693 3.960 -0.065 0.000 0.248 255 G C 0.039 174.855 174.900 -0.141 0.000 0.991 255 G CA 0.363 45.360 45.100 -0.171 0.000 0.689 255 G HN 0.495 nan 8.290 nan 0.000 0.522 256 I N 1.013 121.520 120.570 -0.105 0.000 2.331 256 I HA 0.323 4.454 4.170 -0.065 0.000 0.292 256 I C 0.838 176.944 176.117 -0.017 0.000 0.998 256 I CA -1.090 60.186 61.300 -0.040 0.000 1.267 256 I CB 1.737 39.743 38.000 0.009 0.000 1.386 256 I HN -0.125 nan 8.210 nan 0.000 0.476 257 V N 7.753 127.666 119.914 -0.002 0.000 2.479 257 V HA 0.136 4.218 4.120 -0.065 0.000 0.281 257 V C 0.246 176.391 176.094 0.085 0.000 1.031 257 V CA 0.044 62.370 62.300 0.043 0.000 1.038 257 V CB 0.141 31.979 31.823 0.025 0.000 0.981 257 V HN 0.418 nan 8.190 nan 0.000 0.478 258 I N 5.635 126.288 120.570 0.138 0.000 2.354 258 I HA 0.503 4.634 4.170 -0.065 0.000 0.292 258 I C -0.385 175.818 176.117 0.144 0.000 0.989 258 I CA -0.566 60.820 61.300 0.143 0.000 1.188 258 I CB 1.635 39.737 38.000 0.170 0.000 1.342 258 I HN 0.258 nan 8.210 nan 0.000 0.457 259 V N 5.134 125.121 119.914 0.122 0.000 2.448 259 V HA 0.869 4.951 4.120 -0.065 0.000 0.295 259 V C 0.032 176.193 176.094 0.111 0.000 1.025 259 V CA -0.479 61.892 62.300 0.119 0.000 0.859 259 V CB 1.385 33.273 31.823 0.107 0.000 0.988 259 V HN 0.879 nan 8.190 nan 0.000 0.431 260 A N 3.406 126.291 122.820 0.108 0.000 2.475 260 A HA 0.926 5.208 4.320 -0.065 0.000 0.301 260 A C -0.039 177.596 177.584 0.084 0.000 1.059 260 A CA -0.347 51.745 52.037 0.091 0.000 0.710 260 A CB 1.595 20.640 19.000 0.076 0.000 1.288 260 A HN 1.518 nan 8.150 nan 0.000 0.408 261 A N 1.147 124.019 122.820 0.087 0.000 2.546 261 A HA 0.429 4.711 4.320 -0.065 0.000 0.243 261 A C 1.467 179.088 177.584 0.062 0.000 1.063 261 A CA 0.484 52.576 52.037 0.090 0.000 0.757 261 A CB -0.190 18.873 19.000 0.104 0.000 0.991 261 A HN 2.061 nan 8.150 nan 0.000 0.503 262 S N 2.422 118.159 115.700 0.061 0.000 2.474 262 S HA 0.350 4.781 4.470 -0.065 0.000 0.235 262 S C 1.100 175.715 174.600 0.025 0.000 0.997 262 S CA 0.826 59.041 58.200 0.024 0.000 0.949 262 S CB -0.831 62.383 63.200 0.023 0.000 0.766 262 S HN 2.685 nan 8.310 nan 0.000 0.517 263 G N 0.636 109.476 108.800 0.068 0.000 2.497 263 G HA2 -0.033 3.888 3.960 -0.065 0.000 0.686 263 G HA3 -0.033 3.888 3.960 -0.065 0.000 0.686 263 G C -0.681 174.298 174.900 0.132 0.000 1.288 263 G CA -0.342 44.804 45.100 0.077 0.000 0.899 263 G HN 0.193 nan 8.290 nan 0.000 0.608 264 N N -0.157 118.615 118.700 0.120 0.000 2.291 264 N HA 0.233 4.934 4.740 -0.065 0.000 0.244 264 N C 0.811 176.405 175.510 0.140 0.000 1.216 264 N CA 0.178 53.329 53.050 0.168 0.000 0.879 264 N CB 1.100 39.584 38.487 -0.005 0.000 1.167 264 N HN 0.622 nan 8.380 nan 0.000 0.515 265 E N -0.503 119.760 120.200 0.105 0.000 2.481 265 E HA 0.257 4.569 4.350 -0.065 0.000 0.198 265 E C 1.049 177.690 176.600 0.070 0.000 1.027 265 E CA 0.035 56.478 56.400 0.072 0.000 0.900 265 E CB 0.242 29.968 29.700 0.043 0.000 0.993 265 E HN 0.227 nan 8.360 nan 0.000 0.482 266 G N 0.905 109.757 108.800 0.087 0.000 2.225 266 G HA2 -0.316 3.606 3.960 -0.065 0.000 0.267 266 G HA3 -0.316 3.606 3.960 -0.065 0.000 0.267 266 G C 0.401 175.303 174.900 0.005 0.000 1.024 266 G CA 0.192 45.313 45.100 0.036 0.000 0.784 266 G HN 0.518 nan 8.290 nan 0.000 0.507 267 A N 0.112 122.936 122.820 0.007 0.000 2.287 267 A HA 0.786 5.067 4.320 -0.065 0.000 0.273 267 A C -0.096 177.476 177.584 -0.021 0.000 1.091 267 A CA -0.642 51.392 52.037 -0.005 0.000 0.817 267 A CB 0.728 19.727 19.000 -0.002 0.000 1.069 267 A HN 0.107 nan 8.150 nan 0.000 0.492 268 P HA -0.001 nan 4.420 nan 0.000 0.234 268 P C 0.127 177.414 177.300 -0.022 0.000 1.167 268 P CA 1.377 64.463 63.100 -0.022 0.000 0.763 268 P CB -0.072 31.618 31.700 -0.016 0.000 0.835 269 S N -2.887 112.792 115.700 -0.035 0.000 2.625 269 S HA 0.683 5.115 4.470 -0.065 0.000 0.271 269 S C -3.375 171.172 174.600 -0.088 0.000 1.161 269 S CA -1.837 56.330 58.200 -0.056 0.000 0.820 269 S CB 1.547 64.700 63.200 -0.079 0.000 1.137 269 S HN -0.265 nan 8.310 nan 0.000 0.470 270 P HA 0.467 nan 4.420 nan 0.000 0.279 270 P C -0.321 176.828 177.300 -0.252 0.000 1.252 270 P CA -0.391 62.618 63.100 -0.151 0.000 0.811 270 P CB 0.558 32.170 31.700 -0.146 0.000 1.035 271 S N 0.183 115.783 115.700 -0.166 0.000 2.587 271 S HA 0.154 4.585 4.470 -0.065 0.000 0.260 271 S C -0.225 174.181 174.600 -0.322 0.000 1.353 271 S CA 0.214 58.324 58.200 -0.150 0.000 0.995 271 S CB -0.279 62.914 63.200 -0.012 0.000 0.912 271 S HN 0.267 nan 8.310 nan 0.000 0.568 272 Y N 1.525 121.744 120.300 -0.135 0.000 2.387 272 Y HA 0.322 4.833 4.550 -0.065 0.000 0.330 272 Y C -1.275 174.523 175.900 -0.171 0.000 1.133 272 Y CA -1.986 55.948 58.100 -0.276 0.000 1.152 272 Y CB 0.858 39.145 38.460 -0.289 0.000 1.215 272 Y HN 0.456 nan 8.280 nan 0.000 0.466 273 P HA -0.015 nan 4.420 nan 0.000 0.245 273 P C 0.840 178.081 177.300 -0.099 0.000 1.212 273 P CA 0.940 64.038 63.100 -0.003 0.000 0.774 273 P CB 0.122 31.969 31.700 0.245 0.000 0.999 274 A N 1.294 124.050 122.820 -0.106 0.000 1.986 274 A HA -0.128 4.153 4.320 -0.065 0.000 0.220 274 A C 2.353 179.827 177.584 -0.183 0.000 1.171 274 A CA 2.009 53.999 52.037 -0.079 0.000 0.640 274 A CB -1.394 17.577 19.000 -0.048 0.000 0.811 274 A HN 0.276 nan 8.150 nan 0.000 0.451 275 A N -1.726 120.821 122.820 -0.456 0.000 2.119 275 A HA 0.249 4.530 4.320 -0.065 0.000 0.217 275 A C 0.575 177.912 177.584 -0.413 0.000 1.153 275 A CA 0.049 51.747 52.037 -0.565 0.000 0.692 275 A CB -0.432 17.946 19.000 -1.037 0.000 0.799 275 A HN 0.439 nan 8.150 nan 0.000 0.458 276 Y N 0.114 120.353 120.300 -0.102 0.000 2.480 276 Y HA 0.169 4.679 4.550 -0.066 0.000 0.338 276 Y C -1.010 174.855 175.900 -0.058 0.000 1.220 276 Y CA -1.657 56.417 58.100 -0.044 0.000 1.430 276 Y CB 0.029 38.556 38.460 0.112 0.000 1.311 276 Y HN 0.130 nan 8.280 nan 0.000 0.575 277 P HA -0.126 nan 4.420 nan 0.000 0.222 277 P C 0.405 177.774 177.300 0.114 0.000 1.147 277 P CA 1.305 64.438 63.100 0.055 0.000 0.790 277 P CB 0.403 32.145 31.700 0.070 0.000 0.780 278 E N -0.561 119.670 120.200 0.052 0.000 2.418 278 E HA 0.006 4.317 4.350 -0.065 0.000 0.197 278 E C 0.508 177.230 176.600 0.203 0.000 1.026 278 E CA 0.421 56.782 56.400 -0.064 0.000 0.862 278 E CB -0.350 29.270 29.700 -0.134 0.000 0.799 278 E HN 0.145 nan 8.360 nan 0.000 0.518 279 V N 1.551 121.597 119.914 0.219 0.000 2.555 279 V HA 0.287 4.368 4.120 -0.065 0.000 0.302 279 V C 0.038 176.247 176.094 0.192 0.000 1.038 279 V CA -0.824 61.605 62.300 0.214 0.000 0.887 279 V CB 1.831 33.786 31.823 0.221 0.000 0.991 279 V HN 0.040 nan 8.190 nan 0.000 0.434 280 I N 4.047 124.733 120.570 0.194 0.000 2.363 280 I HA 0.361 4.493 4.170 -0.065 0.000 0.292 280 I C 0.884 177.096 176.117 0.159 0.000 1.075 280 I CA 0.060 61.483 61.300 0.205 0.000 1.333 280 I CB 0.873 38.996 38.000 0.205 0.000 1.415 280 I HN 0.715 nan 8.210 nan 0.000 0.502 281 A N 7.381 130.287 122.820 0.143 0.000 2.404 281 A HA 0.494 4.775 4.320 -0.065 0.000 0.273 281 A C -0.121 177.536 177.584 0.123 0.000 1.144 281 A CA -0.301 51.794 52.037 0.098 0.000 0.806 281 A CB 0.190 19.223 19.000 0.055 0.000 1.080 281 A HN 0.515 nan 8.150 nan 0.000 0.509 282 V N 3.244 123.223 119.914 0.108 0.000 2.398 282 V HA 0.635 4.716 4.120 -0.065 0.000 0.286 282 V C 0.985 177.133 176.094 0.090 0.000 1.026 282 V CA -0.010 62.358 62.300 0.114 0.000 0.868 282 V CB 1.293 33.190 31.823 0.123 0.000 0.982 282 V HN 1.070 nan 8.190 nan 0.000 0.443 283 G N 2.693 111.535 108.800 0.071 0.000 2.491 283 G HA2 0.729 4.651 3.960 -0.065 0.000 0.327 283 G HA3 0.729 4.651 3.960 -0.065 0.000 0.327 283 G C -0.633 174.285 174.900 0.031 0.000 1.189 283 G CA -0.410 44.707 45.100 0.030 0.000 0.956 283 G HN 1.071 nan 8.290 nan 0.000 0.491 284 A N -0.043 122.771 122.820 -0.011 0.000 2.318 284 A HA 0.724 5.005 4.320 -0.065 0.000 0.324 284 A C -0.025 177.524 177.584 -0.058 0.000 1.170 284 A CA -0.679 51.364 52.037 0.009 0.000 0.810 284 A CB 0.564 19.631 19.000 0.112 0.000 1.198 284 A HN 1.111 nan 8.150 nan 0.000 0.484 285 I N -0.415 120.180 120.570 0.042 0.000 2.863 285 I HA 0.797 4.928 4.170 -0.065 0.000 0.311 285 I C -0.404 175.818 176.117 0.175 0.000 1.026 285 I CA -0.990 60.360 61.300 0.084 0.000 1.077 285 I CB 1.912 40.029 38.000 0.196 0.000 1.262 285 I HN 0.637 nan 8.210 nan 0.000 0.461 286 D N 1.416 121.888 120.400 0.120 0.000 2.549 286 D HA 0.224 4.825 4.640 -0.065 0.000 0.270 286 D C 0.861 177.105 176.300 -0.093 0.000 1.181 286 D CA -0.299 53.762 54.000 0.101 0.000 1.070 286 D CB 0.900 41.698 40.800 -0.004 0.000 1.154 286 D HN 0.632 nan 8.370 nan 0.000 0.602 287 S N -1.217 114.190 115.700 -0.488 0.000 2.555 287 S HA -0.074 4.357 4.470 -0.065 0.000 0.230 287 S C 0.545 174.881 174.600 -0.439 0.000 0.978 287 S CA 0.048 57.656 58.200 -0.986 0.000 0.934 287 S CB -0.594 61.790 63.200 -1.360 0.000 0.766 287 S HN 0.441 nan 8.310 nan 0.000 0.533 288 N N 1.484 120.047 118.700 -0.228 0.000 2.235 288 N HA 0.139 4.840 4.740 -0.065 0.000 0.209 288 N C -0.626 174.851 175.510 -0.056 0.000 1.122 288 N CA 0.252 53.225 53.050 -0.127 0.000 0.845 288 N CB 0.111 38.540 38.487 -0.097 0.000 1.004 288 N HN 0.183 nan 8.380 nan 0.000 0.499 289 D N 0.108 120.495 120.400 -0.021 0.000 3.041 289 D HA -0.174 4.427 4.640 -0.065 0.000 0.220 289 D C -0.570 175.819 176.300 0.150 0.000 1.157 289 D CA 0.820 54.861 54.000 0.068 0.000 0.876 289 D CB -1.830 38.979 40.800 0.015 0.000 1.107 289 D HN 0.463 nan 8.370 nan 0.000 0.422 290 N N -0.195 118.553 118.700 0.079 0.000 2.515 290 N HA 0.438 5.139 4.740 -0.065 0.000 0.279 290 N C 0.196 175.693 175.510 -0.023 0.000 1.164 290 N CA -0.742 52.344 53.050 0.061 0.000 0.982 290 N CB 1.117 39.591 38.487 -0.021 0.000 1.170 290 N HN 0.039 nan 8.380 nan 0.000 0.474 291 I N 1.791 122.235 120.570 -0.210 0.000 2.575 291 I HA 0.200 4.331 4.170 -0.065 0.000 0.285 291 I C 0.007 175.936 176.117 -0.314 0.000 1.085 291 I CA -0.045 61.032 61.300 -0.372 0.000 1.403 291 I CB 0.504 38.104 38.000 -0.667 0.000 1.409 291 I HN 0.580 nan 8.210 nan 0.000 0.557 292 A N 4.793 127.370 122.820 -0.405 0.000 2.388 292 A HA 0.360 4.641 4.320 -0.065 0.000 0.257 292 A C 1.230 178.446 177.584 -0.615 0.000 1.095 292 A CA 0.307 51.984 52.037 -0.599 0.000 0.791 292 A CB 0.060 18.382 19.000 -1.130 0.000 1.029 292 A HN 0.956 nan 8.150 nan 0.000 0.489 293 S N 1.778 117.223 115.700 -0.425 0.000 2.382 293 S HA -0.221 4.210 4.470 -0.065 0.000 0.228 293 S C 1.405 175.905 174.600 -0.167 0.000 1.027 293 S CA 1.840 59.906 58.200 -0.224 0.000 0.991 293 S CB -0.844 62.304 63.200 -0.087 0.000 0.823 293 S HN 1.233 nan 8.310 nan 0.000 0.469 294 F N 2.274 122.209 119.950 -0.026 0.000 2.604 294 F HA 0.410 4.898 4.527 -0.065 0.000 0.298 294 F C 1.007 176.793 175.800 -0.023 0.000 1.131 294 F CA -0.241 57.748 58.000 -0.019 0.000 1.457 294 F CB -1.126 37.871 39.000 -0.004 0.000 1.095 294 F HN 0.142 nan 8.300 nan 0.000 0.574 295 S N 1.794 117.345 115.700 -0.248 0.000 2.465 295 S HA 0.094 4.525 4.470 -0.065 0.000 0.280 295 S C 0.123 174.703 174.600 -0.033 0.000 1.232 295 S CA -0.527 57.621 58.200 -0.087 0.000 1.066 295 S CB -0.764 62.267 63.200 -0.282 0.000 0.929 295 S HN 0.507 nan 8.310 nan 0.000 0.494 296 N N 4.189 122.909 118.700 0.033 0.000 2.356 296 N HA 0.025 4.726 4.740 -0.065 0.000 0.252 296 N C 0.217 175.701 175.510 -0.042 0.000 1.241 296 N CA -0.212 52.835 53.050 -0.004 0.000 0.861 296 N CB 0.403 38.892 38.487 0.002 0.000 1.075 296 N HN 0.480 nan 8.380 nan 0.000 0.461 297 R N 1.395 121.862 120.500 -0.054 0.000 2.541 297 R HA 0.178 4.479 4.340 -0.065 0.000 0.263 297 R C 0.320 176.608 176.300 -0.021 0.000 1.112 297 R CA -0.371 55.683 56.100 -0.077 0.000 1.170 297 R CB 0.060 30.306 30.300 -0.090 0.000 1.167 297 R HN 0.677 nan 8.270 nan 0.000 0.582 298 Q N -1.525 118.276 119.800 0.003 0.000 2.493 298 Q HA -0.135 4.166 4.340 -0.065 0.000 0.278 298 Q C -2.038 174.098 176.000 0.227 0.000 1.216 298 Q CA 0.225 56.161 55.803 0.223 0.000 0.875 298 Q CB -1.572 27.313 28.738 0.245 0.000 1.262 298 Q HN 0.469 nan 8.270 nan 0.000 0.468 299 P HA -0.032 nan 4.420 nan 0.000 0.277 299 P C 0.370 177.858 177.300 0.315 0.000 1.276 299 P CA 0.075 63.263 63.100 0.145 0.000 0.788 299 P CB 0.691 32.434 31.700 0.071 0.000 1.114 300 E N -0.730 119.648 120.200 0.296 0.000 2.127 300 E HA 0.052 4.363 4.350 -0.065 0.000 0.191 300 E C 0.436 177.281 176.600 0.408 0.000 0.964 300 E CA 0.414 57.067 56.400 0.422 0.000 0.832 300 E CB 0.380 30.309 29.700 0.382 0.000 0.790 300 E HN 0.316 nan 8.360 nan 0.000 0.465 301 V N -1.123 118.965 119.914 0.291 0.000 3.158 301 V HA 0.676 4.758 4.120 -0.065 0.000 0.311 301 V C -0.467 175.727 176.094 0.166 0.000 1.181 301 V CA -0.559 61.892 62.300 0.251 0.000 1.054 301 V CB 1.582 33.563 31.823 0.264 0.000 1.085 301 V HN 0.177 nan 8.190 nan 0.000 0.446 302 S N -0.213 115.579 115.700 0.153 0.000 2.634 302 S HA 1.036 5.468 4.470 -0.065 0.000 0.296 302 S C -0.353 174.308 174.600 0.102 0.000 1.104 302 S CA -0.272 58.001 58.200 0.122 0.000 0.920 302 S CB 1.758 65.042 63.200 0.140 0.000 1.111 302 S HN 2.484 nan 8.310 nan 0.000 0.493 303 A N 0.324 123.180 122.820 0.060 0.000 2.608 303 A HA 0.826 5.107 4.320 -0.065 0.000 0.292 303 A C -3.390 174.123 177.584 -0.120 0.000 1.066 303 A CA -1.684 50.334 52.037 -0.031 0.000 0.676 303 A CB 0.412 19.406 19.000 -0.010 0.000 1.277 303 A HN 0.558 nan 8.150 nan 0.000 0.413 304 P HA 0.207 nan 4.420 nan 0.000 0.258 304 P C 0.776 177.917 177.300 -0.265 0.000 1.172 304 P CA 1.528 64.356 63.100 -0.452 0.000 0.762 304 P CB 0.479 31.459 31.700 -1.201 0.000 0.764 305 G N 1.788 110.635 108.800 0.078 0.000 4.541 305 G HA2 0.275 4.196 3.960 -0.065 0.000 0.246 305 G HA3 0.275 4.196 3.960 -0.065 0.000 0.246 305 G C -0.704 174.382 174.900 0.310 0.000 1.034 305 G CA 0.027 45.238 45.100 0.185 0.000 0.818 305 G HN 0.399 nan 8.290 nan 0.000 0.359 306 V N 0.919 121.052 119.914 0.364 0.000 2.638 306 V HA 0.484 4.565 4.120 -0.065 0.000 0.306 306 V C -0.597 175.751 176.094 0.424 0.000 1.052 306 V CA -0.786 61.727 62.300 0.355 0.000 0.885 306 V CB 1.774 33.764 31.823 0.279 0.000 0.999 306 V HN 0.255 nan 8.190 nan 0.000 0.424 307 D N 2.791 123.379 120.400 0.313 0.000 2.737 307 D HA -0.129 4.472 4.640 -0.065 0.000 0.243 307 D C -0.431 176.128 176.300 0.431 0.000 1.109 307 D CA 0.595 54.797 54.000 0.337 0.000 0.702 307 D CB -0.388 40.617 40.800 0.341 0.000 1.068 307 D HN 0.269 nan 8.370 nan 0.000 0.432 308 I N 1.285 122.033 120.570 0.297 0.000 2.307 308 I HA 0.218 4.349 4.170 -0.065 0.000 0.289 308 I C 0.719 176.999 176.117 0.272 0.000 1.021 308 I CA -0.838 60.608 61.300 0.243 0.000 1.224 308 I CB 0.969 39.132 38.000 0.271 0.000 1.376 308 I HN 0.052 nan 8.210 nan 0.000 0.470 309 L N 6.770 128.099 121.223 0.176 0.000 2.319 309 L HA 0.516 4.817 4.340 -0.065 0.000 0.280 309 L C 0.175 177.041 176.870 -0.006 0.000 1.099 309 L CA 1.024 55.950 54.840 0.144 0.000 0.828 309 L CB 1.053 43.185 42.059 0.121 0.000 1.150 309 L HN 0.711 nan 8.230 nan 0.000 0.442 310 S N 1.764 117.386 115.700 -0.130 0.000 2.790 310 S HA 0.650 5.082 4.470 -0.065 0.000 0.292 310 S C -0.658 173.896 174.600 -0.077 0.000 1.197 310 S CA -0.054 57.952 58.200 -0.324 0.000 0.851 310 S CB 0.884 63.537 63.200 -0.912 0.000 1.217 310 S HN 0.939 nan 8.310 nan 0.000 0.526 311 T N 0.141 114.608 114.554 -0.145 0.000 2.856 311 T HA 0.552 4.863 4.350 -0.065 0.000 0.306 311 T C -0.892 173.818 174.700 0.017 0.000 1.062 311 T CA 0.113 62.073 62.100 -0.234 0.000 1.083 311 T CB 0.463 68.990 68.868 -0.570 0.000 0.984 311 T HN 0.615 nan 8.240 nan 0.000 0.542 312 Y N 1.064 121.284 120.300 -0.133 0.000 2.573 312 Y HA 0.419 4.930 4.550 -0.065 0.000 0.328 312 Y C -2.851 173.047 175.900 -0.003 0.000 1.170 312 Y CA -2.098 56.004 58.100 0.002 0.000 1.078 312 Y CB 2.010 40.514 38.460 0.073 0.000 1.341 312 Y HN 0.548 nan 8.280 nan 0.000 0.459 313 P HA 0.125 nan 4.420 nan 0.000 0.274 313 P C -1.132 176.142 177.300 -0.043 0.000 1.237 313 P CA -0.008 63.006 63.100 -0.144 0.000 0.793 313 P CB 0.695 32.262 31.700 -0.221 0.000 0.977 314 D N 1.367 121.729 120.400 -0.063 0.000 2.274 314 D HA 0.097 4.698 4.640 -0.065 0.000 0.239 314 D C -0.250 175.937 176.300 -0.187 0.000 1.104 314 D CA 0.216 54.142 54.000 -0.123 0.000 0.840 314 D CB -0.114 40.616 40.800 -0.116 0.000 1.100 314 D HN 0.318 nan 8.370 nan 0.000 0.477 315 D N 1.298 121.501 120.400 -0.328 0.000 2.751 315 D HA -0.195 4.406 4.640 -0.065 0.000 0.233 315 D C -0.096 175.845 176.300 -0.598 0.000 1.149 315 D CA 0.769 54.336 54.000 -0.722 0.000 0.682 315 D CB -1.280 39.247 40.800 -0.454 0.000 1.068 315 D HN 0.230 nan 8.370 nan 0.000 0.429 316 S N -1.792 113.683 115.700 -0.374 0.000 3.255 316 S HA 0.814 5.246 4.470 -0.065 0.000 0.305 316 S C -1.460 172.722 174.600 -0.697 0.000 1.067 316 S CA -0.564 57.465 58.200 -0.286 0.000 0.966 316 S CB 1.263 64.461 63.200 -0.003 0.000 1.366 316 S HN 0.124 nan 8.310 nan 0.000 0.717 317 Y N 0.096 120.531 120.300 0.226 0.000 2.552 317 Y HA 0.697 5.208 4.550 -0.065 0.000 0.337 317 Y C -0.641 175.337 175.900 0.129 0.000 1.094 317 Y CA -0.703 57.504 58.100 0.178 0.000 1.028 317 Y CB 1.966 40.492 38.460 0.110 0.000 1.321 317 Y HN 0.640 nan 8.280 nan 0.000 0.456 318 E N -0.053 120.283 120.200 0.226 0.000 2.412 318 E HA 0.594 4.906 4.350 -0.065 0.000 0.279 318 E C -1.685 175.003 176.600 0.146 0.000 0.984 318 E CA -0.737 55.675 56.400 0.021 0.000 0.788 318 E CB 2.111 31.503 29.700 -0.513 0.000 1.277 318 E HN 0.496 nan 8.360 nan 0.000 0.455 319 T N 2.800 117.392 114.554 0.064 0.000 2.770 319 T HA 0.685 4.996 4.350 -0.065 0.000 0.283 319 T C -0.518 174.191 174.700 0.016 0.000 0.988 319 T CA -0.444 61.731 62.100 0.126 0.000 0.957 319 T CB 0.062 68.996 68.868 0.109 0.000 0.930 319 T HN 0.283 nan 8.240 nan 0.000 0.443 320 L N 3.100 124.326 121.223 0.006 0.000 2.341 320 L HA 0.776 5.077 4.340 -0.065 0.000 0.254 320 L C -0.431 176.431 176.870 -0.013 0.000 1.040 320 L CA -1.345 53.413 54.840 -0.136 0.000 0.837 320 L CB 2.225 44.021 42.059 -0.439 0.000 1.425 320 L HN 0.604 nan 8.230 nan 0.000 0.414 321 M N 0.083 119.660 119.600 -0.038 0.000 2.619 321 M HA 0.981 5.423 4.480 -0.065 0.000 0.297 321 M C -0.559 175.687 176.300 -0.091 0.000 1.229 321 M CA -0.320 55.009 55.300 0.049 0.000 0.860 321 M CB 2.762 35.438 32.600 0.127 0.000 1.741 321 M HN 0.630 nan 8.290 nan 0.000 0.462 322 G N 0.423 109.237 108.800 0.023 0.000 2.333 322 G HA2 0.131 4.053 3.960 -0.065 0.000 0.330 322 G HA3 0.131 4.053 3.960 -0.065 0.000 0.330 322 G C -0.069 174.961 174.900 0.217 0.000 1.465 322 G CA -0.140 44.883 45.100 -0.128 0.000 0.996 322 G HN 1.147 nan 8.290 nan 0.000 0.655 323 T N -1.593 113.121 114.554 0.266 0.000 3.007 323 T HA 0.245 4.557 4.350 -0.065 0.000 0.270 323 T C 2.484 177.272 174.700 0.147 0.000 1.107 323 T CA 1.898 64.132 62.100 0.223 0.000 1.118 323 T CB -0.038 68.952 68.868 0.203 0.000 0.889 323 T HN 1.841 nan 8.240 nan 0.000 0.506 324 A N 1.241 124.127 122.820 0.109 0.000 2.019 324 A HA 0.090 4.371 4.320 -0.065 0.000 0.219 324 A C 2.163 179.783 177.584 0.060 0.000 1.164 324 A CA 1.488 53.572 52.037 0.078 0.000 0.644 324 A CB -0.655 18.365 19.000 0.034 0.000 0.805 324 A HN 0.491 nan 8.150 nan 0.000 0.449 325 M N -1.179 118.479 119.600 0.097 0.000 2.435 325 M HA 0.250 4.691 4.480 -0.065 0.000 0.265 325 M C 2.198 178.660 176.300 0.269 0.000 1.104 325 M CA 1.131 56.533 55.300 0.170 0.000 1.140 325 M CB -0.221 32.485 32.600 0.178 0.000 1.372 325 M HN 0.371 nan 8.290 nan 0.000 0.456 326 A N -0.775 122.170 122.820 0.209 0.000 1.898 326 A HA -0.053 4.229 4.320 -0.065 0.000 0.214 326 A C 2.188 179.899 177.584 0.213 0.000 1.183 326 A CA 1.783 53.930 52.037 0.183 0.000 0.622 326 A CB -1.060 18.014 19.000 0.122 0.000 0.824 326 A HN 0.403 nan 8.150 nan 0.000 0.444 327 T N 1.251 115.906 114.554 0.167 0.000 2.665 327 T HA -0.107 4.204 4.350 -0.065 0.000 0.268 327 T C -0.251 174.526 174.700 0.128 0.000 1.035 327 T CA 1.838 64.021 62.100 0.138 0.000 1.151 327 T CB -1.243 67.696 68.868 0.118 0.000 0.862 327 T HN 0.472 nan 8.240 nan 0.000 0.438 328 P HA -0.103 nan 4.420 nan 0.000 0.217 328 P C 0.889 178.196 177.300 0.012 0.000 1.150 328 P CA 1.453 64.573 63.100 0.034 0.000 0.832 328 P CB -0.233 31.452 31.700 -0.025 0.000 0.787 329 H N -0.395 118.686 119.070 0.019 0.000 2.357 329 H HA -0.111 4.405 4.556 -0.066 0.000 0.296 329 H C 1.954 177.305 175.328 0.038 0.000 1.108 329 H CA 1.704 57.760 56.048 0.014 0.000 1.273 329 H CB -1.098 28.657 29.762 -0.012 0.000 1.367 329 H HN -0.064 nan 8.280 nan 0.000 0.498 330 V N -0.420 119.598 119.914 0.174 0.000 2.591 330 V HA -0.171 3.910 4.120 -0.065 0.000 0.249 330 V C 2.163 178.316 176.094 0.099 0.000 1.053 330 V CA 1.731 64.111 62.300 0.132 0.000 1.068 330 V CB -0.218 31.686 31.823 0.135 0.000 0.689 330 V HN 0.405 nan 8.190 nan 0.000 0.462 331 S N 0.932 116.683 115.700 0.085 0.000 2.383 331 S HA -0.088 4.344 4.470 -0.065 0.000 0.227 331 S C 2.134 176.761 174.600 0.044 0.000 1.026 331 S CA 1.258 59.493 58.200 0.059 0.000 0.981 331 S CB -0.630 62.599 63.200 0.049 0.000 0.818 331 S HN 0.656 nan 8.310 nan 0.000 0.472 332 G N 1.622 110.446 108.800 0.040 0.000 2.440 332 G HA2 -0.174 3.747 3.960 -0.065 0.000 0.218 332 G HA3 -0.174 3.747 3.960 -0.065 0.000 0.218 332 G C 1.439 176.381 174.900 0.070 0.000 1.154 332 G CA 1.060 46.185 45.100 0.043 0.000 0.767 332 G HN 0.424 nan 8.290 nan 0.000 0.552 333 V N 0.411 120.373 119.914 0.080 0.000 2.343 333 V HA -0.156 3.926 4.120 -0.065 0.000 0.247 333 V C 3.015 179.148 176.094 0.064 0.000 1.051 333 V CA 1.418 63.766 62.300 0.080 0.000 1.036 333 V CB -0.289 31.582 31.823 0.082 0.000 0.654 333 V HN 0.250 nan 8.190 nan 0.000 0.451 334 V N 0.287 120.234 119.914 0.055 0.000 2.343 334 V HA -0.233 3.848 4.120 -0.065 0.000 0.247 334 V C 2.691 178.805 176.094 0.034 0.000 1.051 334 V CA 1.924 64.247 62.300 0.038 0.000 1.036 334 V CB -1.033 30.811 31.823 0.035 0.000 0.654 334 V HN 0.559 nan 8.190 nan 0.000 0.451 335 A N -0.224 122.616 122.820 0.035 0.000 1.902 335 A HA -0.149 4.132 4.320 -0.065 0.000 0.217 335 A C 2.203 179.817 177.584 0.049 0.000 1.181 335 A CA 1.711 53.763 52.037 0.025 0.000 0.623 335 A CB -0.499 18.507 19.000 0.010 0.000 0.818 335 A HN 0.507 nan 8.150 nan 0.000 0.443 336 L N -0.703 120.562 121.223 0.071 0.000 2.046 336 L HA -0.185 4.116 4.340 -0.065 0.000 0.208 336 L C 2.473 179.403 176.870 0.099 0.000 1.077 336 L CA 1.210 56.108 54.840 0.096 0.000 0.747 336 L CB -0.580 41.552 42.059 0.120 0.000 0.896 336 L HN 0.374 nan 8.230 nan 0.000 0.432 337 I N -0.688 119.931 120.570 0.082 0.000 2.076 337 I HA -0.320 3.812 4.170 -0.065 0.000 0.237 337 I C 2.781 178.974 176.117 0.127 0.000 1.059 337 I CA 1.276 62.629 61.300 0.088 0.000 1.317 337 I CB -0.423 37.598 38.000 0.036 0.000 1.037 337 I HN 0.318 nan 8.210 nan 0.000 0.398 338 Q N 0.520 120.373 119.800 0.088 0.000 2.135 338 Q HA -0.206 4.095 4.340 -0.065 0.000 0.204 338 Q C 2.402 178.508 176.000 0.178 0.000 0.981 338 Q CA 1.991 57.864 55.803 0.116 0.000 0.856 338 Q CB -0.604 28.163 28.738 0.048 0.000 0.902 338 Q HN 0.629 nan 8.270 nan 0.000 0.425 339 A N 0.625 123.521 122.820 0.127 0.000 1.969 339 A HA 0.037 4.318 4.320 -0.065 0.000 0.218 339 A C 2.245 179.930 177.584 0.168 0.000 1.169 339 A CA 1.626 53.738 52.037 0.125 0.000 0.635 339 A CB -0.400 18.644 19.000 0.073 0.000 0.810 339 A HN 0.350 nan 8.150 nan 0.000 0.445 340 A N -2.083 120.838 122.820 0.169 0.000 1.975 340 A HA 0.085 4.366 4.320 -0.065 0.000 0.215 340 A C 2.061 179.753 177.584 0.180 0.000 1.170 340 A CA 1.221 53.345 52.037 0.145 0.000 0.656 340 A CB -0.627 18.451 19.000 0.129 0.000 0.821 340 A HN 0.574 nan 8.150 nan 0.000 0.449 341 Y N -1.378 119.005 120.300 0.138 0.000 2.163 341 Y HA -0.221 4.294 4.550 -0.058 0.000 0.288 341 Y C 2.223 178.255 175.900 0.219 0.000 1.136 341 Y CA 2.040 60.266 58.100 0.211 0.000 1.147 341 Y CB -0.553 38.022 38.460 0.192 0.000 0.987 341 Y HN 0.427 nan 8.280 nan 0.000 0.509 342 Y N 0.961 121.402 120.300 0.235 0.000 2.081 342 Y HA -0.403 4.105 4.550 -0.069 0.000 0.280 342 Y C 2.844 178.750 175.900 0.010 0.000 1.163 342 Y CA 2.482 60.654 58.100 0.120 0.000 1.135 342 Y CB -0.682 37.835 38.460 0.095 0.000 0.970 342 Y HN 0.276 nan 8.280 nan 0.000 0.498 343 Q N 0.324 120.222 119.800 0.164 0.000 2.112 343 Q HA -0.327 3.974 4.340 -0.065 0.000 0.206 343 Q C 2.293 178.191 176.000 -0.171 0.000 0.987 343 Q CA 2.432 58.250 55.803 0.025 0.000 0.858 343 Q CB -0.242 28.526 28.738 0.050 0.000 0.905 343 Q HN 0.503 nan 8.270 nan 0.000 0.420 344 K N -1.200 119.029 120.400 -0.286 0.000 2.076 344 K HA -0.119 4.162 4.320 -0.065 0.000 0.204 344 K C 0.993 177.109 176.600 -0.807 0.000 1.051 344 K CA 1.280 57.209 56.287 -0.595 0.000 0.949 344 K CB 0.107 32.113 32.500 -0.824 0.000 0.726 344 K HN 0.292 nan 8.250 nan 0.000 0.443 345 Y N -1.218 118.849 120.300 -0.389 0.000 2.445 345 Y HA 0.286 4.821 4.550 -0.025 0.000 0.247 345 Y C 0.960 176.619 175.900 -0.401 0.000 1.129 345 Y CA -0.042 57.819 58.100 -0.398 0.000 1.251 345 Y CB 1.397 39.533 38.460 -0.541 0.000 1.176 345 Y HN 0.220 nan 8.280 nan 0.000 0.522 346 G N 1.903 110.387 108.800 -0.526 0.000 2.249 346 G HA2 -0.308 3.613 3.960 -0.065 0.000 0.273 346 G HA3 -0.308 3.613 3.960 -0.065 0.000 0.273 346 G C -0.035 174.532 174.900 -0.556 0.000 1.036 346 G CA 0.881 45.411 45.100 -0.950 0.000 0.824 346 G HN 0.520 nan 8.290 nan 0.000 0.504 347 K N -1.470 118.817 120.400 -0.189 0.000 2.578 347 K HA 0.765 5.047 4.320 -0.065 0.000 0.287 347 K C -0.080 176.801 176.600 0.468 0.000 1.010 347 K CA -1.034 55.383 56.287 0.216 0.000 0.889 347 K CB 1.389 33.978 32.500 0.150 0.000 1.514 347 K HN 0.714 nan 8.250 nan 0.000 0.424 348 I N -1.355 119.434 120.570 0.365 0.000 2.947 348 I HA 0.493 4.624 4.170 -0.065 0.000 0.314 348 I C -0.684 175.450 176.117 0.029 0.000 1.028 348 I CA -1.469 59.996 61.300 0.275 0.000 1.077 348 I CB 1.196 39.288 38.000 0.153 0.000 1.274 348 I HN 0.481 nan 8.210 nan 0.000 0.485 349 L N 2.624 123.699 121.223 -0.246 0.000 2.418 349 L HA 0.449 4.750 4.340 -0.065 0.000 0.265 349 L C -2.078 174.666 176.870 -0.209 0.000 1.143 349 L CA -1.521 53.079 54.840 -0.401 0.000 0.809 349 L CB 0.410 42.109 42.059 -0.599 0.000 1.124 349 L HN 0.458 nan 8.230 nan 0.000 0.456 350 P HA 0.004 nan 4.420 nan 0.000 0.270 350 P C 0.711 177.910 177.300 -0.168 0.000 1.223 350 P CA -0.377 62.626 63.100 -0.162 0.000 0.785 350 P CB 0.625 32.246 31.700 -0.132 0.000 0.923 351 V N 0.924 120.720 119.914 -0.197 0.000 2.295 351 V HA -0.028 4.054 4.120 -0.065 0.000 0.246 351 V C 1.355 177.419 176.094 -0.051 0.000 1.049 351 V CA 2.376 64.584 62.300 -0.153 0.000 1.024 351 V CB -1.822 29.819 31.823 -0.302 0.000 0.648 351 V HN 1.100 nan 8.190 nan 0.000 0.447 352 G N 0.150 108.945 108.800 -0.009 0.000 2.698 352 G HA2 -0.108 3.813 3.960 -0.065 0.000 0.225 352 G HA3 -0.108 3.813 3.960 -0.065 0.000 0.225 352 G C -0.085 174.921 174.900 0.178 0.000 1.345 352 G CA -0.084 45.041 45.100 0.042 0.000 0.871 352 G HN 0.974 nan 8.290 nan 0.000 0.540 353 T N -2.684 111.925 114.554 0.092 0.000 2.927 353 T HA 0.667 4.978 4.350 -0.065 0.000 0.286 353 T C 1.338 176.130 174.700 0.153 0.000 1.040 353 T CA 0.443 62.608 62.100 0.109 0.000 1.010 353 T CB 1.588 70.434 68.868 -0.037 0.000 1.177 353 T HN 1.824 nan 8.240 nan 0.000 0.546 354 F N -0.250 119.800 119.950 0.167 0.000 2.407 354 F HA 0.231 4.724 4.527 -0.057 0.000 0.299 354 F C 1.400 177.335 175.800 0.224 0.000 1.097 354 F CA 0.740 58.868 58.000 0.213 0.000 1.422 354 F CB -0.629 38.426 39.000 0.093 0.000 1.067 354 F HN 0.460 nan 8.300 nan 0.000 0.539 355 D N 0.154 120.198 120.400 -0.593 0.000 2.354 355 D HA -0.030 4.572 4.640 -0.065 0.000 0.209 355 D C 0.110 176.351 176.300 -0.098 0.000 1.015 355 D CA 0.232 53.941 54.000 -0.485 0.000 0.867 355 D CB -0.376 39.953 40.800 -0.786 0.000 0.933 355 D HN 0.215 nan 8.370 nan 0.000 0.520 356 D N 0.363 120.765 120.400 0.002 0.000 2.455 356 D HA 0.011 4.612 4.640 -0.065 0.000 0.241 356 D C 1.105 177.410 176.300 0.009 0.000 1.138 356 D CA 0.232 54.216 54.000 -0.026 0.000 0.877 356 D CB 0.685 41.426 40.800 -0.099 0.000 1.187 356 D HN 0.236 nan 8.370 nan 0.000 0.451 357 I N -0.312 120.237 120.570 -0.035 0.000 3.994 357 I HA 0.147 4.278 4.170 -0.065 0.000 0.323 357 I C 0.282 176.375 176.117 -0.040 0.000 1.501 357 I CA -0.659 60.623 61.300 -0.030 0.000 1.112 357 I CB 0.243 38.253 38.000 0.016 0.000 1.254 357 I HN 0.058 nan 8.210 nan 0.000 0.495 358 S N 1.282 116.945 115.700 -0.061 0.000 2.652 358 S HA 0.406 4.837 4.470 -0.065 0.000 0.270 358 S C 0.681 175.238 174.600 -0.072 0.000 1.243 358 S CA -0.583 57.583 58.200 -0.056 0.000 0.999 358 S CB 1.513 64.679 63.200 -0.057 0.000 0.973 358 S HN 0.492 nan 8.310 nan 0.000 0.544 359 K N 0.090 120.457 120.400 -0.054 0.000 2.469 359 K HA 0.307 4.589 4.320 -0.065 0.000 0.201 359 K C 0.125 176.683 176.600 -0.071 0.000 1.028 359 K CA -0.160 56.095 56.287 -0.054 0.000 1.170 359 K CB -0.240 32.246 32.500 -0.023 0.000 0.874 359 K HN 0.346 nan 8.250 nan 0.000 0.507 360 N N 1.143 119.790 118.700 -0.088 0.000 2.236 360 N HA 0.006 4.707 4.740 -0.065 0.000 0.196 360 N C -0.392 175.026 175.510 -0.154 0.000 1.114 360 N CA 0.481 53.466 53.050 -0.108 0.000 0.859 360 N CB 1.127 39.566 38.487 -0.080 0.000 0.982 360 N HN 0.501 nan 8.380 nan 0.000 0.493 361 T N -4.104 110.353 114.554 -0.162 0.000 2.883 361 T HA 0.347 4.658 4.350 -0.065 0.000 0.301 361 T C 1.227 175.813 174.700 -0.189 0.000 1.158 361 T CA -0.704 61.292 62.100 -0.174 0.000 1.007 361 T CB 1.530 70.319 68.868 -0.133 0.000 1.186 361 T HN -0.268 nan 8.240 nan 0.000 0.499 362 V N 1.771 121.577 119.914 -0.180 0.000 2.282 362 V HA -0.189 3.892 4.120 -0.065 0.000 0.249 362 V C 2.905 178.889 176.094 -0.183 0.000 1.057 362 V CA 2.039 64.247 62.300 -0.153 0.000 1.032 362 V CB -0.925 30.833 31.823 -0.108 0.000 0.645 362 V HN 0.866 nan 8.190 nan 0.000 0.447 363 R N 0.077 120.446 120.500 -0.219 0.000 2.115 363 R HA -0.031 4.271 4.340 -0.065 0.000 0.230 363 R C 2.484 178.301 176.300 -0.805 0.000 1.111 363 R CA 1.202 57.041 56.100 -0.434 0.000 0.976 363 R CB -0.743 29.405 30.300 -0.255 0.000 0.870 363 R HN 0.601 nan 8.270 nan 0.000 0.445 364 G N 1.339 109.867 108.800 -0.453 0.000 2.433 364 G HA2 -0.230 3.691 3.960 -0.065 0.000 0.216 364 G HA3 -0.230 3.691 3.960 -0.065 0.000 0.216 364 G C 1.436 176.174 174.900 -0.270 0.000 1.186 364 G CA 0.604 45.492 45.100 -0.353 0.000 0.779 364 G HN 0.139 nan 8.290 nan 0.000 0.543 365 I N 0.390 120.841 120.570 -0.198 0.000 2.208 365 I HA -0.178 3.953 4.170 -0.065 0.000 0.245 365 I C 2.754 178.809 176.117 -0.103 0.000 1.097 365 I CA 0.739 61.968 61.300 -0.118 0.000 1.363 365 I CB -0.209 37.739 38.000 -0.086 0.000 1.051 365 I HN 0.126 nan 8.210 nan 0.000 0.413 366 L N -0.143 120.986 121.223 -0.156 0.000 2.083 366 L HA -0.257 4.044 4.340 -0.065 0.000 0.209 366 L C 2.787 179.685 176.870 0.045 0.000 1.083 366 L CA 1.316 56.126 54.840 -0.051 0.000 0.752 366 L CB -0.770 41.267 42.059 -0.037 0.000 0.899 366 L HN 0.384 nan 8.230 nan 0.000 0.433 367 H N -0.126 118.853 119.070 -0.151 0.000 2.299 367 H HA -0.110 4.412 4.556 -0.056 0.000 0.302 367 H C 2.139 177.396 175.328 -0.117 0.000 1.078 367 H CA 1.697 57.561 56.048 -0.306 0.000 1.323 367 H CB -0.471 28.771 29.762 -0.867 0.000 1.381 367 H HN 0.449 nan 8.280 nan 0.000 0.498 368 I N -0.071 120.515 120.570 0.027 0.000 2.928 368 I HA -0.034 4.097 4.170 -0.065 0.000 0.266 368 I C 1.586 177.731 176.117 0.047 0.000 1.234 368 I CA 1.623 62.948 61.300 0.041 0.000 1.483 368 I CB -0.342 37.665 38.000 0.012 0.000 1.097 368 I HN 0.145 nan 8.210 nan 0.000 0.455 369 T N -1.260 113.319 114.554 0.042 0.000 3.040 369 T HA 0.495 4.806 4.350 -0.065 0.000 0.250 369 T C 0.983 175.715 174.700 0.054 0.000 1.058 369 T CA 0.143 62.267 62.100 0.039 0.000 0.988 369 T CB -0.157 68.726 68.868 0.026 0.000 0.993 369 T HN 0.350 nan 8.240 nan 0.000 0.519 370 A N 1.859 124.730 122.820 0.086 0.000 2.498 370 A HA 0.325 4.606 4.320 -0.065 0.000 0.239 370 A C 0.256 177.876 177.584 0.060 0.000 1.068 370 A CA -0.355 51.740 52.037 0.096 0.000 0.766 370 A CB -0.193 18.907 19.000 0.167 0.000 1.003 370 A HN 0.353 nan 8.150 nan 0.000 0.497 371 D N 1.311 121.726 120.400 0.025 0.000 2.349 371 D HA 0.096 4.697 4.640 -0.065 0.000 0.266 371 D C -0.473 175.790 176.300 -0.061 0.000 1.293 371 D CA 0.220 54.208 54.000 -0.019 0.000 0.926 371 D CB 0.382 41.159 40.800 -0.037 0.000 1.090 371 D HN 0.439 nan 8.370 nan 0.000 0.502 372 D N 4.654 125.025 120.400 -0.049 0.000 2.398 372 D HA 0.065 4.666 4.640 -0.065 0.000 0.250 372 D C -0.064 176.131 176.300 -0.176 0.000 1.287 372 D CA -0.156 53.800 54.000 -0.072 0.000 0.992 372 D CB -0.074 40.720 40.800 -0.011 0.000 1.071 372 D HN 0.381 nan 8.370 nan 0.000 0.514 373 L N 2.399 123.407 121.223 -0.357 0.000 2.431 373 L HA 0.550 4.851 4.340 -0.065 0.000 0.260 373 L C 1.758 178.380 176.870 -0.414 0.000 1.098 373 L CA -0.482 54.017 54.840 -0.570 0.000 0.800 373 L CB 0.665 42.027 42.059 -1.161 0.000 1.210 373 L HN 0.586 nan 8.230 nan 0.000 0.465 374 G N 1.213 109.870 108.800 -0.240 0.000 2.591 374 G HA2 -0.241 3.680 3.960 -0.065 0.000 0.278 374 G HA3 -0.241 3.680 3.960 -0.065 0.000 0.278 374 G C -2.450 172.425 174.900 -0.041 0.000 1.293 374 G CA -0.836 44.256 45.100 -0.013 0.000 0.930 374 G HN 0.481 nan 8.290 nan 0.000 0.562 375 P HA 0.231 nan 4.420 nan 0.000 0.266 375 P C 0.750 178.030 177.300 -0.033 0.000 1.180 375 P CA 0.906 63.989 63.100 -0.029 0.000 0.765 375 P CB -0.043 31.637 31.700 -0.034 0.000 0.806 376 T N 0.624 115.170 114.554 -0.013 0.000 2.932 376 T HA 0.404 4.715 4.350 -0.065 0.000 0.312 376 T C 0.840 175.550 174.700 0.017 0.000 1.071 376 T CA 0.231 62.332 62.100 0.001 0.000 1.128 376 T CB -0.053 68.826 68.868 0.019 0.000 0.984 376 T HN 0.895 nan 8.240 nan 0.000 0.549 377 G N 1.075 109.898 108.800 0.040 0.000 2.750 377 G HA2 -0.229 3.692 3.960 -0.065 0.000 0.228 377 G HA3 -0.229 3.692 3.960 -0.065 0.000 0.228 377 G C -0.410 174.494 174.900 0.007 0.000 1.367 377 G CA -0.322 44.831 45.100 0.090 0.000 0.871 377 G HN 1.116 nan 8.290 nan 0.000 0.560 378 W N 2.102 123.247 121.300 -0.257 0.000 2.435 378 W HA 0.403 5.024 4.660 -0.065 0.000 0.337 378 W C 0.798 177.191 176.519 -0.210 0.000 1.300 378 W CA 1.229 58.289 57.345 -0.475 0.000 1.298 378 W CB 0.056 29.050 29.460 -0.775 0.000 1.217 378 W HN 0.901 nan 8.180 nan 0.000 0.565 379 D N 2.807 122.591 120.400 -1.028 0.000 2.523 379 D HA 0.561 5.163 4.640 -0.065 0.000 0.236 379 D C 0.322 175.734 176.300 -1.480 0.000 1.094 379 D CA -0.359 53.060 54.000 -0.967 0.000 0.942 379 D CB 1.416 41.989 40.800 -0.379 0.000 1.447 379 D HN 0.307 nan 8.370 nan 0.000 0.479 380 A N 0.452 122.695 122.820 -0.962 0.000 2.119 380 A HA -0.073 4.208 4.320 -0.065 0.000 0.217 380 A C 1.278 178.596 177.584 -0.443 0.000 1.153 380 A CA 1.138 52.779 52.037 -0.661 0.000 0.692 380 A CB -0.528 18.333 19.000 -0.232 0.000 0.799 380 A HN 0.596 nan 8.150 nan 0.000 0.458 381 D N -1.242 118.892 120.400 -0.443 0.000 2.154 381 D HA -0.025 4.577 4.640 -0.065 0.000 0.211 381 D C 1.098 177.099 176.300 -0.498 0.000 0.977 381 D CA 1.356 55.072 54.000 -0.472 0.000 0.869 381 D CB -0.292 40.159 40.800 -0.582 0.000 1.022 381 D HN 0.582 nan 8.370 nan 0.000 0.461 382 Y N 0.319 120.434 120.300 -0.308 0.000 2.457 382 Y HA 0.308 4.819 4.550 -0.065 0.000 0.263 382 Y C 1.736 177.475 175.900 -0.268 0.000 1.164 382 Y CA 0.128 58.091 58.100 -0.227 0.000 1.274 382 Y CB 0.427 38.781 38.460 -0.177 0.000 1.097 382 Y HN 0.036 nan 8.280 nan 0.000 0.523 383 G N 0.651 109.201 108.800 -0.417 0.000 2.574 383 G HA2 -0.415 3.507 3.960 -0.065 0.000 0.286 383 G HA3 -0.415 3.507 3.960 -0.065 0.000 0.286 383 G C 0.569 175.197 174.900 -0.455 0.000 1.212 383 G CA 0.725 45.485 45.100 -0.566 0.000 0.979 383 G HN 0.349 nan 8.290 nan 0.000 0.557 384 Y N 2.111 122.443 120.300 0.053 0.000 2.497 384 Y HA 0.316 4.833 4.550 -0.054 0.000 0.292 384 Y C 2.112 178.029 175.900 0.030 0.000 1.137 384 Y CA 2.300 60.443 58.100 0.072 0.000 1.285 384 Y CB -0.221 38.291 38.460 0.086 0.000 0.991 384 Y HN 1.592 nan 8.280 nan 0.000 0.556 385 G N -1.064 107.825 108.800 0.148 0.000 2.334 385 G HA2 0.020 3.942 3.960 -0.065 0.000 0.315 385 G HA3 0.020 3.942 3.960 -0.065 0.000 0.315 385 G C -1.721 173.240 174.900 0.103 0.000 1.284 385 G CA -0.855 44.281 45.100 0.061 0.000 0.985 385 G HN -0.153 nan 8.290 nan 0.000 0.504 386 V N 1.310 121.252 119.914 0.047 0.000 2.461 386 V HA 0.478 4.560 4.120 -0.065 0.000 0.275 386 V C 1.402 177.540 176.094 0.074 0.000 1.047 386 V CA 0.028 62.369 62.300 0.069 0.000 0.955 386 V CB 0.870 32.718 31.823 0.040 0.000 0.988 386 V HN 1.550 nan 8.190 nan 0.000 0.471 387 V N 3.970 123.939 119.914 0.091 0.000 2.763 387 V HA 0.424 4.505 4.120 -0.065 0.000 0.306 387 V C 0.190 176.321 176.094 0.062 0.000 1.059 387 V CA -0.367 61.987 62.300 0.090 0.000 1.138 387 V CB 0.144 32.030 31.823 0.105 0.000 0.940 387 V HN 0.893 nan 8.190 nan 0.000 0.489 388 R N 3.142 123.673 120.500 0.052 0.000 2.468 388 R HA 0.611 4.912 4.340 -0.065 0.000 0.302 388 R C 0.893 177.209 176.300 0.028 0.000 1.041 388 R CA -0.031 56.089 56.100 0.033 0.000 0.899 388 R CB 1.723 32.036 30.300 0.022 0.000 1.167 388 R HN 0.947 nan 8.270 nan 0.000 0.483 389 A N 2.591 125.426 122.820 0.025 0.000 1.908 389 A HA -0.200 4.081 4.320 -0.065 0.000 0.218 389 A C 2.089 179.678 177.584 0.009 0.000 1.181 389 A CA 2.160 54.212 52.037 0.026 0.000 0.627 389 A CB -0.315 18.702 19.000 0.029 0.000 0.818 389 A HN 0.762 nan 8.150 nan 0.000 0.445 390 A N -0.425 122.385 122.820 -0.017 0.000 1.902 390 A HA -0.012 4.269 4.320 -0.065 0.000 0.217 390 A C 2.162 179.745 177.584 -0.002 0.000 1.181 390 A CA 1.539 53.561 52.037 -0.025 0.000 0.623 390 A CB -0.551 18.419 19.000 -0.050 0.000 0.818 390 A HN 0.481 nan 8.150 nan 0.000 0.443 391 L N -1.038 120.188 121.223 0.005 0.000 2.131 391 L HA -0.061 4.240 4.340 -0.065 0.000 0.206 391 L C 3.048 179.931 176.870 0.022 0.000 1.087 391 L CA 0.756 55.604 54.840 0.013 0.000 0.767 391 L CB -0.573 41.494 42.059 0.013 0.000 0.917 391 L HN 0.401 nan 8.230 nan 0.000 0.441 392 A N 0.119 122.954 122.820 0.024 0.000 1.883 392 A HA -0.168 4.114 4.320 -0.065 0.000 0.217 392 A C 2.355 179.964 177.584 0.041 0.000 1.186 392 A CA 2.022 54.075 52.037 0.026 0.000 0.624 392 A CB -0.884 18.132 19.000 0.026 0.000 0.822 392 A HN 0.173 nan 8.150 nan 0.000 0.444 393 V N -0.285 119.659 119.914 0.049 0.000 2.358 393 V HA -0.300 3.781 4.120 -0.065 0.000 0.246 393 V C 2.663 178.800 176.094 0.073 0.000 1.047 393 V CA 2.184 64.527 62.300 0.070 0.000 1.035 393 V CB -0.874 30.988 31.823 0.066 0.000 0.658 393 V HN 0.631 nan 8.190 nan 0.000 0.452 394 Q N -0.413 119.416 119.800 0.049 0.000 2.077 394 Q HA -0.263 4.038 4.340 -0.065 0.000 0.206 394 Q C 2.400 178.434 176.000 0.057 0.000 0.989 394 Q CA 2.108 57.937 55.803 0.044 0.000 0.853 394 Q CB -0.364 28.390 28.738 0.027 0.000 0.907 394 Q HN 0.680 nan 8.270 nan 0.000 0.418 395 A N 0.527 123.377 122.820 0.050 0.000 1.933 395 A HA -0.129 4.152 4.320 -0.065 0.000 0.218 395 A C 2.197 179.831 177.584 0.083 0.000 1.175 395 A CA 1.630 53.697 52.037 0.050 0.000 0.628 395 A CB -0.672 18.345 19.000 0.027 0.000 0.814 395 A HN 0.461 nan 8.150 nan 0.000 0.444 396 A N -0.453 122.432 122.820 0.110 0.000 1.969 396 A HA 0.077 4.358 4.320 -0.065 0.000 0.218 396 A C 1.960 179.743 177.584 0.332 0.000 1.169 396 A CA 1.357 53.514 52.037 0.199 0.000 0.635 396 A CB -0.431 18.691 19.000 0.202 0.000 0.810 396 A HN 0.474 nan 8.150 nan 0.000 0.445 397 L N -0.676 120.687 121.223 0.233 0.000 2.567 397 L HA 0.182 4.483 4.340 -0.065 0.000 0.225 397 L C 1.671 178.641 176.870 0.165 0.000 1.119 397 L CA -0.119 54.848 54.840 0.211 0.000 0.871 397 L CB -0.541 41.575 42.059 0.096 0.000 1.036 397 L HN 0.395 nan 8.230 nan 0.000 0.459 398 G N 0.000 108.879 108.800 0.132 0.000 5.446 398 G HA2 0.000 3.921 3.960 -0.065 0.000 0.244 398 G HA3 0.000 3.921 3.960 -0.065 0.000 0.244 398 G CA 0.000 45.154 45.100 0.091 0.000 0.502 398 G HN 0.000 nan 8.290 nan 0.000 0.925