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 1yqt_1_A DATA FIRST_RESID 76 DATA SEQUENCE EEDcVHRYGV NAFVLYRLPV VKEGXVVGIV GPNGTGKSTA VKILAGQLIP DATA SEQUENCE NLcGDNDSWD GVIRAFRGNE LQNYFEKLKN GEIRPVVKPQ YVDLIPKAVK DATA SEQUENCE GKVIELLKKA DETGKLEEVV KALELENVLE REIQHLSGGE LQRVAIAAAL DATA SEQUENCE LRNATFYFFD EPSSYLDIRQ RLNAARAIRR LSEEGKSVLV VEHDLAVLDY DATA SEQUENCE LSDIIHVVYG EPGVYGIFSQ PKGTRNGINE FLRGYLKDEN VRFRPYEIKF DATA SEQUENCE TKTGERVEIE RETLVTYPRL VKDYGSFRLE VEPGEIKKGE VIGIVGPNGI DATA SEQUENCE GKTTFVKXLA GVEEPTEGKI EWDLTVAYKP QYIKADYEGT VYELLSKIDA DATA SEQUENCE SKLNSNFYKT ELLKPLGIID LYDREVNELS GGELQRVAIA ATLLRDADIY DATA SEQUENCE LLDEPSAYLD VEQRLAVSRA IRHLXEKNEK TALVVEHDVL XIDYVSDRLX DATA SEQUENCE VFEGEPGKYG RALPPXGXRE GXNRFLASIG ITFRRDPDTG RPRANKEGSV DATA SEQUENCE KDREQKEKGE YYYIA 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 76 E HA 0.000 nan 4.350 nan 0.000 0.291 76 E C 0.000 176.615 176.600 0.025 0.000 1.382 76 E CA 0.000 56.378 56.400 -0.037 0.000 0.976 76 E CB 0.000 29.619 29.700 -0.136 0.000 0.812 77 E N 3.274 123.486 120.200 0.020 0.000 2.651 77 E HA 0.115 4.468 4.350 0.005 0.000 0.213 77 E C -0.631 175.973 176.600 0.008 0.000 1.028 77 E CA -0.095 56.314 56.400 0.015 0.000 1.183 77 E CB 0.501 30.188 29.700 -0.020 0.000 1.188 77 E HN 0.316 nan 8.360 nan 0.000 0.444 78 D N 0.571 121.022 120.400 0.085 0.000 2.424 78 D HA 0.029 4.673 4.640 0.005 0.000 0.220 78 D C -0.177 176.206 176.300 0.138 0.000 1.150 78 D CA -0.109 53.936 54.000 0.075 0.000 0.831 78 D CB -0.002 40.863 40.800 0.109 0.000 0.981 78 D HN 0.154 nan 8.370 nan 0.000 0.500 79 c N 1.120 119.781 118.600 0.102 0.000 2.651 79 c HA 0.065 4.638 4.570 0.005 0.000 0.410 79 c C 2.010 176.018 174.090 -0.136 0.000 1.372 79 c CA -0.196 56.040 56.329 -0.154 0.000 1.707 79 c CB -0.565 41.833 42.510 -0.186 0.000 2.501 79 c HN 0.124 nan 8.230 nan 0.000 0.598 80 V N 4.822 124.657 119.914 -0.132 0.000 2.922 80 V HA 0.194 4.317 4.120 0.005 0.000 0.242 80 V C 0.782 176.884 176.094 0.013 0.000 1.094 80 V CA 0.916 63.216 62.300 0.001 0.000 1.106 80 V CB -0.430 31.455 31.823 0.103 0.000 0.799 80 V HN 0.863 nan 8.190 nan 0.000 0.474 81 H N 0.129 119.074 119.070 -0.209 0.000 3.123 81 H HA 0.455 5.014 4.556 0.005 0.000 0.346 81 H C -1.304 173.838 175.328 -0.309 0.000 1.138 81 H CA -0.606 55.292 56.048 -0.250 0.000 1.273 81 H CB 2.103 31.706 29.762 -0.265 0.000 1.926 81 H HN 0.177 nan 8.280 nan 0.000 0.524 82 R N 4.025 124.060 120.500 -0.775 0.000 2.480 82 R HA 0.184 4.527 4.340 0.005 0.000 0.306 82 R C -0.439 175.518 176.300 -0.572 0.000 0.958 82 R CA -0.442 55.356 56.100 -0.503 0.000 0.861 82 R CB 0.882 30.986 30.300 -0.327 0.000 1.171 82 R HN 0.614 nan 8.270 nan 0.000 0.445 83 Y N 2.407 122.653 120.300 -0.090 0.000 2.578 83 Y HA 0.184 4.737 4.550 0.006 0.000 0.297 83 Y C 1.237 177.127 175.900 -0.017 0.000 1.176 83 Y CA 1.029 59.137 58.100 0.014 0.000 1.315 83 Y CB 0.891 39.449 38.460 0.162 0.000 1.031 83 Y HN 0.876 nan 8.280 nan 0.000 0.524 84 G N -1.237 107.598 108.800 0.058 0.000 2.359 84 G HA2 0.085 4.049 3.960 0.005 0.000 0.293 84 G HA3 0.085 4.049 3.960 0.005 0.000 0.293 84 G C -1.651 173.257 174.900 0.014 0.000 1.300 84 G CA -1.130 43.990 45.100 0.033 0.000 0.888 84 G HN -0.233 nan 8.290 nan 0.000 0.541 85 V N 1.863 121.782 119.914 0.009 0.000 2.458 85 V HA 0.139 4.263 4.120 0.005 0.000 0.287 85 V C 1.392 177.499 176.094 0.023 0.000 1.009 85 V CA 1.532 63.835 62.300 0.005 0.000 1.091 85 V CB -0.277 31.549 31.823 0.004 0.000 0.960 85 V HN 0.990 nan 8.190 nan 0.000 0.476 86 N N 1.026 119.738 118.700 0.021 0.000 2.863 86 N HA -0.208 4.535 4.740 0.005 0.000 0.245 86 N C 0.486 176.038 175.510 0.071 0.000 1.001 86 N CA 0.453 53.526 53.050 0.039 0.000 0.901 86 N CB -0.532 37.978 38.487 0.038 0.000 1.124 86 N HN 0.852 nan 8.380 nan 0.000 0.582 87 A N 0.468 123.338 122.820 0.084 0.000 2.257 87 A HA 0.599 4.922 4.320 0.005 0.000 0.290 87 A C 0.069 177.778 177.584 0.208 0.000 1.201 87 A CA -0.385 51.749 52.037 0.162 0.000 0.863 87 A CB 0.180 19.300 19.000 0.201 0.000 1.256 87 A HN 0.238 nan 8.150 nan 0.000 0.506 88 F N -0.043 120.020 119.950 0.188 0.000 2.518 88 F HA 0.418 4.948 4.527 0.005 0.000 0.359 88 F C 0.161 176.057 175.800 0.159 0.000 1.118 88 F CA 0.486 58.616 58.000 0.217 0.000 1.287 88 F CB 0.737 39.915 39.000 0.296 0.000 1.132 88 F HN 0.336 nan 8.300 nan 0.000 0.587 89 V N 8.294 127.707 119.914 -0.834 0.000 2.656 89 V HA 0.594 4.717 4.120 0.005 0.000 0.307 89 V C -1.821 173.709 176.094 -0.940 0.000 1.051 89 V CA -0.891 60.995 62.300 -0.690 0.000 0.893 89 V CB 1.698 33.208 31.823 -0.521 0.000 0.999 89 V HN 0.822 nan 8.190 nan 0.000 0.426 90 L N 7.528 128.476 121.223 -0.458 0.000 2.307 90 L HA 0.668 5.011 4.340 0.005 0.000 0.284 90 L C -1.465 175.258 176.870 -0.245 0.000 1.023 90 L CA -0.060 54.709 54.840 -0.119 0.000 0.810 90 L CB 1.442 43.633 42.059 0.220 0.000 1.231 90 L HN 0.681 nan 8.230 nan 0.000 0.423 91 Y N 5.304 125.646 120.300 0.070 0.000 2.335 91 Y HA 0.738 5.291 4.550 0.005 0.000 0.338 91 Y C 0.232 176.208 175.900 0.126 0.000 0.977 91 Y CA -0.594 57.541 58.100 0.058 0.000 1.114 91 Y CB 1.316 39.786 38.460 0.016 0.000 1.182 91 Y HN 0.659 nan 8.280 nan 0.000 0.463 92 R N 0.979 121.621 120.500 0.237 0.000 3.853 92 R HA -0.140 4.203 4.340 0.005 0.000 0.500 92 R C -1.847 174.463 176.300 0.018 0.000 0.241 92 R CA 0.059 56.264 56.100 0.175 0.000 1.562 92 R CB -0.846 29.581 30.300 0.213 0.000 1.072 92 R HN 0.682 nan 8.270 nan 0.000 0.532 93 L N 0.541 121.676 121.223 -0.147 0.000 2.415 93 L HA 0.636 4.979 4.340 0.005 0.000 0.256 93 L C -2.112 174.308 176.870 -0.750 0.000 1.010 93 L CA -2.145 52.331 54.840 -0.606 0.000 0.826 93 L CB 2.432 44.320 42.059 -0.284 0.000 1.405 93 L HN 0.548 nan 8.230 nan 0.000 0.410 94 P HA 0.193 nan 4.420 nan 0.000 0.276 94 P C -0.823 176.172 177.300 -0.507 0.000 1.261 94 P CA -0.344 62.104 63.100 -1.087 0.000 0.800 94 P CB 1.274 32.471 31.700 -0.837 0.000 1.066 95 V N -1.082 118.747 119.914 -0.141 0.000 2.904 95 V HA 0.604 4.728 4.120 0.005 0.000 0.305 95 V C 0.218 176.256 176.094 -0.093 0.000 1.067 95 V CA -0.754 61.517 62.300 -0.048 0.000 1.044 95 V CB 0.988 32.881 31.823 0.117 0.000 1.050 95 V HN 0.457 nan 8.190 nan 0.000 0.475 96 V N 0.716 120.544 119.914 -0.143 0.000 2.656 96 V HA 0.790 4.913 4.120 0.005 0.000 0.307 96 V C -0.663 175.485 176.094 0.089 0.000 1.051 96 V CA -0.828 61.451 62.300 -0.034 0.000 0.893 96 V CB 1.545 33.289 31.823 -0.132 0.000 0.999 96 V HN 1.088 nan 8.190 nan 0.000 0.426 97 K N 2.861 123.348 120.400 0.146 0.000 2.535 97 K HA 0.549 4.873 4.320 0.005 0.000 0.250 97 K C -0.963 175.689 176.600 0.087 0.000 0.948 97 K CA -0.634 55.722 56.287 0.116 0.000 0.796 97 K CB 2.859 35.397 32.500 0.063 0.000 1.216 97 K HN 0.808 nan 8.250 nan 0.000 0.432 98 E N 1.299 121.529 120.200 0.050 0.000 2.392 98 E HA 0.281 4.634 4.350 0.005 0.000 0.264 98 E C 0.605 177.189 176.600 -0.026 0.000 1.024 98 E CA 0.776 57.147 56.400 -0.049 0.000 0.903 98 E CB 0.563 30.209 29.700 -0.091 0.000 0.963 98 E HN 0.822 nan 8.360 nan 0.000 0.432 102 V N 3.867 123.822 119.914 0.069 0.000 2.347 102 V HA 0.767 4.891 4.120 0.005 0.000 0.280 102 V C 0.871 177.015 176.094 0.084 0.000 1.021 102 V CA 0.179 62.528 62.300 0.080 0.000 0.847 102 V CB 1.685 33.576 31.823 0.113 0.000 0.990 102 V HN 0.999 nan 8.190 nan 0.000 0.444 103 G N 4.972 113.809 108.800 0.062 0.000 2.389 103 G HA2 0.734 4.697 3.960 0.005 0.000 0.317 103 G HA3 0.734 4.697 3.960 0.005 0.000 0.317 103 G C -0.829 174.112 174.900 0.068 0.000 1.137 103 G CA -0.491 44.634 45.100 0.042 0.000 0.870 103 G HN 0.606 nan 8.290 nan 0.000 0.496 104 I N 1.075 121.660 120.570 0.024 0.000 2.466 104 I HA 0.434 4.607 4.170 0.005 0.000 0.289 104 I C -0.750 175.284 176.117 -0.139 0.000 1.026 104 I CA -1.009 60.298 61.300 0.012 0.000 1.078 104 I CB 2.264 40.309 38.000 0.076 0.000 1.249 104 I HN 0.280 nan 8.210 nan 0.000 0.429 105 V N 5.560 125.349 119.914 -0.209 0.000 2.709 105 V HA 1.015 5.138 4.120 0.005 0.000 0.308 105 V C -0.407 175.464 176.094 -0.372 0.000 1.062 105 V CA 0.095 62.180 62.300 -0.358 0.000 0.901 105 V CB 1.795 33.323 31.823 -0.491 0.000 1.003 105 V HN 0.960 nan 8.190 nan 0.000 0.425 106 G N 5.939 114.557 108.800 -0.304 0.000 2.340 106 G HA2 0.428 4.391 3.960 0.005 0.000 0.298 106 G HA3 0.428 4.391 3.960 0.005 0.000 0.298 106 G C -3.516 171.404 174.900 0.035 0.000 1.498 106 G CA -0.474 44.548 45.100 -0.130 0.000 0.847 106 G HN 0.668 nan 8.290 nan 0.000 0.594 107 P HA 0.138 nan 4.420 nan 0.000 0.270 107 P C -0.382 176.968 177.300 0.083 0.000 1.223 107 P CA -0.298 62.868 63.100 0.110 0.000 0.785 107 P CB 0.699 32.450 31.700 0.084 0.000 0.923 108 N N -0.091 118.649 118.700 0.067 0.000 2.444 108 N HA 0.271 5.015 4.740 0.005 0.000 0.255 108 N C 1.442 176.949 175.510 -0.005 0.000 1.255 108 N CA 1.083 54.158 53.050 0.041 0.000 0.933 108 N CB -0.386 38.108 38.487 0.011 0.000 1.143 108 N HN 0.759 nan 8.380 nan 0.000 0.453 109 G N -0.606 108.164 108.800 -0.050 0.000 2.136 109 G HA2 -0.272 3.691 3.960 0.005 0.000 0.242 109 G HA3 -0.272 3.691 3.960 0.005 0.000 0.242 109 G C 0.531 175.341 174.900 -0.151 0.000 0.989 109 G CA 0.831 45.853 45.100 -0.130 0.000 0.682 109 G HN 0.728 nan 8.290 nan 0.000 0.522 110 T N -3.015 111.493 114.554 -0.078 0.000 3.129 110 T HA 0.514 4.867 4.350 0.005 0.000 0.267 110 T C 1.909 176.733 174.700 0.208 0.000 1.018 110 T CA 1.237 63.389 62.100 0.087 0.000 0.903 110 T CB 0.773 69.639 68.868 -0.004 0.000 1.067 110 T HN 2.100 nan 8.240 nan 0.000 0.549 111 G N 1.944 110.734 108.800 -0.017 0.000 2.159 111 G HA2 -0.276 3.687 3.960 0.005 0.000 0.227 111 G HA3 -0.276 3.687 3.960 0.005 0.000 0.227 111 G C 0.832 175.873 174.900 0.235 0.000 0.986 111 G CA 0.265 45.475 45.100 0.183 0.000 0.651 111 G HN 0.533 nan 8.290 nan 0.000 0.523 112 K N 0.550 121.016 120.400 0.109 0.000 2.032 112 K HA -0.039 4.285 4.320 0.005 0.000 0.209 112 K C 2.572 179.257 176.600 0.141 0.000 1.048 112 K CA 1.734 58.108 56.287 0.145 0.000 0.927 112 K CB -0.297 32.206 32.500 0.004 0.000 0.712 112 K HN 0.304 nan 8.250 nan 0.000 0.441 113 S N 0.503 116.255 115.700 0.086 0.000 2.402 113 S HA -0.085 4.389 4.470 0.005 0.000 0.229 113 S C 1.964 176.633 174.600 0.115 0.000 1.021 113 S CA 1.360 59.611 58.200 0.084 0.000 0.974 113 S CB -0.231 63.018 63.200 0.081 0.000 0.800 113 S HN 0.331 nan 8.310 nan 0.000 0.484 114 T N 2.330 116.975 114.554 0.151 0.000 2.788 114 T HA -0.041 4.312 4.350 0.005 0.000 0.268 114 T C 2.127 176.888 174.700 0.103 0.000 1.044 114 T CA 1.222 63.428 62.100 0.177 0.000 1.139 114 T CB -0.398 68.640 68.868 0.283 0.000 0.867 114 T HN 0.471 nan 8.240 nan 0.000 0.454 115 A N 0.809 123.692 122.820 0.106 0.000 1.930 115 A HA -0.002 4.321 4.320 0.005 0.000 0.217 115 A C 2.563 180.095 177.584 -0.087 0.000 1.175 115 A CA 1.064 53.075 52.037 -0.043 0.000 0.627 115 A CB -0.894 17.986 19.000 -0.201 0.000 0.815 115 A HN 0.351 nan 8.150 nan 0.000 0.443 116 V N 0.261 120.150 119.914 -0.042 0.000 2.343 116 V HA -0.271 3.852 4.120 0.005 0.000 0.247 116 V C 2.458 178.602 176.094 0.083 0.000 1.051 116 V CA 2.330 64.596 62.300 -0.057 0.000 1.036 116 V CB -0.619 31.209 31.823 0.008 0.000 0.654 116 V HN 0.540 nan 8.190 nan 0.000 0.451 117 K N -0.332 120.127 120.400 0.098 0.000 2.057 117 K HA -0.113 4.210 4.320 0.005 0.000 0.207 117 K C 2.046 178.738 176.600 0.153 0.000 1.049 117 K CA 1.573 57.935 56.287 0.125 0.000 0.931 117 K CB -0.288 32.275 32.500 0.105 0.000 0.714 117 K HN 0.397 nan 8.250 nan 0.000 0.440 118 I N 1.132 121.775 120.570 0.122 0.000 2.142 118 I HA -0.293 3.880 4.170 0.005 0.000 0.240 118 I C 2.198 178.522 176.117 0.346 0.000 1.078 118 I CA 1.294 62.718 61.300 0.207 0.000 1.343 118 I CB -0.244 37.826 38.000 0.116 0.000 1.046 118 I HN 0.100 nan 8.210 nan 0.000 0.405 119 L N 0.429 121.775 121.223 0.205 0.000 2.201 119 L HA -0.139 4.204 4.340 0.005 0.000 0.212 119 L C 2.582 179.710 176.870 0.430 0.000 1.105 119 L CA 0.967 55.943 54.840 0.227 0.000 0.775 119 L CB -0.575 41.382 42.059 -0.170 0.000 0.913 119 L HN 0.238 nan 8.230 nan 0.000 0.440 120 A N -0.531 122.534 122.820 0.408 0.000 2.167 120 A HA 0.224 4.547 4.320 0.005 0.000 0.214 120 A C 1.820 179.466 177.584 0.104 0.000 1.151 120 A CA 0.869 53.067 52.037 0.268 0.000 0.735 120 A CB -0.380 18.767 19.000 0.244 0.000 0.802 120 A HN 0.510 nan 8.150 nan 0.000 0.467 121 G N -1.344 107.563 108.800 0.178 0.000 2.141 121 G HA2 -0.293 3.671 3.960 0.005 0.000 0.242 121 G HA3 -0.293 3.671 3.960 0.005 0.000 0.242 121 G C 0.650 175.729 174.900 0.298 0.000 0.982 121 G CA 0.574 45.791 45.100 0.194 0.000 0.662 121 G HN 0.537 nan 8.290 nan 0.000 0.527 122 Q N -1.399 118.535 119.800 0.223 0.000 2.398 122 Q HA 0.398 4.741 4.340 0.005 0.000 0.204 122 Q C 0.644 176.726 176.000 0.137 0.000 0.932 122 Q CA 0.789 56.686 55.803 0.157 0.000 0.916 122 Q CB 0.487 29.294 28.738 0.116 0.000 1.024 122 Q HN 0.584 nan 8.270 nan 0.000 0.504 123 L N 0.260 121.574 121.223 0.152 0.000 2.476 123 L HA 0.412 4.755 4.340 0.005 0.000 0.269 123 L C -1.397 175.403 176.870 -0.117 0.000 0.965 123 L CA -0.505 54.335 54.840 -0.001 0.000 0.845 123 L CB 1.550 43.563 42.059 -0.077 0.000 1.259 123 L HN -0.077 nan 8.230 nan 0.000 0.403 124 I N 7.497 127.864 120.570 -0.338 0.000 2.379 124 I HA 0.288 4.461 4.170 0.005 0.000 0.290 124 I C -1.779 174.062 176.117 -0.461 0.000 1.063 124 I CA -1.611 59.215 61.300 -0.789 0.000 1.351 124 I CB 0.830 38.284 38.000 -0.910 0.000 1.410 124 I HN 0.502 nan 8.210 nan 0.000 0.505 125 P HA 0.057 nan 4.420 nan 0.000 0.268 125 P C -0.374 176.910 177.300 -0.026 0.000 1.205 125 P CA -0.216 62.823 63.100 -0.102 0.000 0.771 125 P CB 0.434 32.095 31.700 -0.065 0.000 0.858 126 N N 2.515 121.307 118.700 0.154 0.000 2.336 126 N HA 0.017 4.761 4.740 0.005 0.000 0.189 126 N C 0.678 176.128 175.510 -0.100 0.000 1.113 126 N CA -0.165 52.848 53.050 -0.062 0.000 0.858 126 N CB -0.686 37.718 38.487 -0.140 0.000 0.970 126 N HN 0.363 nan 8.380 nan 0.000 0.471 127 L N -0.957 120.224 121.223 -0.069 0.000 3.839 127 L HA -0.336 4.007 4.340 0.005 0.000 0.416 127 L C -0.318 176.475 176.870 -0.129 0.000 1.195 127 L CA 0.134 54.924 54.840 -0.083 0.000 0.946 127 L CB -2.771 39.245 42.059 -0.070 0.000 1.891 127 L HN 0.401 nan 8.230 nan 0.000 0.963 128 c N -1.508 116.978 118.600 -0.189 0.000 4.356 128 c HA -0.067 4.506 4.570 0.005 0.000 0.296 128 c C 1.595 175.593 174.090 -0.153 0.000 1.424 128 c CA 0.790 56.993 56.329 -0.211 0.000 2.000 128 c CB -2.683 39.700 42.510 -0.212 0.000 1.262 128 c HN 1.007 nan 8.230 nan 0.000 0.789 129 G N 0.372 109.089 108.800 -0.139 0.000 3.265 129 G HA2 0.612 4.575 3.960 0.005 0.000 0.171 129 G HA3 0.612 4.575 3.960 0.005 0.000 0.171 129 G C -0.003 174.835 174.900 -0.103 0.000 1.110 129 G CA 0.498 45.536 45.100 -0.104 0.000 0.855 129 G HN 0.501 nan 8.290 nan 0.000 0.658 130 D N -1.063 119.286 120.400 -0.084 0.000 2.479 130 D HA 0.083 4.726 4.640 0.005 0.000 0.218 130 D C 0.393 176.643 176.300 -0.082 0.000 1.177 130 D CA -0.456 53.497 54.000 -0.078 0.000 0.830 130 D CB -0.098 40.665 40.800 -0.060 0.000 1.014 130 D HN 0.264 nan 8.370 nan 0.000 0.503 131 N N 1.530 120.176 118.700 -0.091 0.000 2.356 131 N HA -0.084 4.659 4.740 0.005 0.000 0.252 131 N C -0.380 175.053 175.510 -0.128 0.000 1.241 131 N CA 0.960 53.949 53.050 -0.102 0.000 0.861 131 N CB 0.613 39.036 38.487 -0.107 0.000 1.075 131 N HN 0.361 nan 8.380 nan 0.000 0.461 132 D N 0.295 120.610 120.400 -0.142 0.000 2.651 132 D HA 0.045 4.689 4.640 0.005 0.000 0.280 132 D C -0.699 175.465 176.300 -0.226 0.000 1.496 132 D CA -0.352 53.545 54.000 -0.173 0.000 0.792 132 D CB -0.433 40.299 40.800 -0.115 0.000 1.144 132 D HN 0.378 nan 8.370 nan 0.000 0.470 133 S N -1.631 113.922 115.700 -0.246 0.000 2.588 133 S HA 0.453 4.926 4.470 0.005 0.000 0.275 133 S C 0.017 174.446 174.600 -0.284 0.000 1.130 133 S CA -0.898 57.155 58.200 -0.245 0.000 0.855 133 S CB 0.870 64.015 63.200 -0.092 0.000 1.116 133 S HN 0.104 nan 8.310 nan 0.000 0.472 134 W N 0.804 122.064 121.300 -0.066 0.000 2.402 134 W HA 0.021 4.684 4.660 0.005 0.000 0.286 134 W C 1.530 178.006 176.519 -0.072 0.000 1.221 134 W CA 0.682 57.970 57.345 -0.095 0.000 1.257 134 W CB -0.125 29.296 29.460 -0.065 0.000 1.120 134 W HN 0.721 nan 8.180 nan 0.000 0.551 135 D N -0.328 120.165 120.400 0.155 0.000 2.149 135 D HA -0.158 4.485 4.640 0.005 0.000 0.198 135 D C 2.338 178.676 176.300 0.064 0.000 0.990 135 D CA 1.826 55.886 54.000 0.099 0.000 0.839 135 D CB -0.960 39.877 40.800 0.061 0.000 0.948 135 D HN 0.273 nan 8.370 nan 0.000 0.460 136 G N 0.715 109.524 108.800 0.015 0.000 2.422 136 G HA2 -0.190 3.774 3.960 0.005 0.000 0.218 136 G HA3 -0.190 3.774 3.960 0.005 0.000 0.218 136 G C 1.888 176.800 174.900 0.021 0.000 1.146 136 G CA 0.690 45.787 45.100 -0.005 0.000 0.769 136 G HN 0.243 nan 8.290 nan 0.000 0.547 137 V N 1.103 121.022 119.914 0.008 0.000 2.358 137 V HA -0.104 4.019 4.120 0.005 0.000 0.246 137 V C 2.757 178.949 176.094 0.163 0.000 1.047 137 V CA 1.288 63.604 62.300 0.026 0.000 1.035 137 V CB -0.366 31.331 31.823 -0.211 0.000 0.658 137 V HN 0.381 nan 8.190 nan 0.000 0.452 138 I N -0.229 120.432 120.570 0.151 0.000 2.208 138 I HA -0.256 3.917 4.170 0.005 0.000 0.245 138 I C 2.788 179.020 176.117 0.191 0.000 1.097 138 I CA 1.661 63.084 61.300 0.204 0.000 1.363 138 I CB -0.402 37.695 38.000 0.162 0.000 1.051 138 I HN 0.247 nan 8.210 nan 0.000 0.413 139 R N 0.707 121.283 120.500 0.128 0.000 2.075 139 R HA -0.059 4.284 4.340 0.005 0.000 0.232 139 R C 2.435 178.787 176.300 0.086 0.000 1.126 139 R CA 1.343 57.498 56.100 0.091 0.000 0.963 139 R CB -0.475 29.856 30.300 0.051 0.000 0.858 139 R HN 0.332 nan 8.270 nan 0.000 0.435 140 A N 0.586 123.459 122.820 0.088 0.000 2.019 140 A HA -0.105 4.219 4.320 0.005 0.000 0.219 140 A C 1.268 178.815 177.584 -0.061 0.000 1.164 140 A CA 1.076 53.112 52.037 -0.002 0.000 0.644 140 A CB -0.307 18.680 19.000 -0.021 0.000 0.805 140 A HN 0.219 nan 8.150 nan 0.000 0.449 141 F N 0.853 120.847 119.950 0.073 0.000 2.660 141 F HA 0.175 4.705 4.527 0.005 0.000 0.297 141 F C 1.131 176.991 175.800 0.100 0.000 1.132 141 F CA -0.482 57.587 58.000 0.116 0.000 1.372 141 F CB -0.007 39.129 39.000 0.227 0.000 1.003 141 F HN 0.214 nan 8.300 nan 0.000 0.524 142 R N -0.480 120.120 120.500 0.166 0.000 2.640 142 R HA 0.372 4.715 4.340 0.005 0.000 0.270 142 R C 1.213 177.570 176.300 0.095 0.000 1.024 142 R CA 0.693 56.865 56.100 0.121 0.000 1.085 142 R CB -0.047 30.297 30.300 0.073 0.000 0.963 142 R HN 0.356 nan 8.270 nan 0.000 0.426 143 G N 1.122 109.977 108.800 0.092 0.000 2.205 143 G HA2 -0.361 3.602 3.960 0.005 0.000 0.261 143 G HA3 -0.361 3.602 3.960 0.005 0.000 0.261 143 G C -0.130 174.828 174.900 0.096 0.000 0.980 143 G CA 0.539 45.684 45.100 0.074 0.000 0.632 143 G HN 0.825 nan 8.290 nan 0.000 0.533 144 N N 0.162 118.952 118.700 0.149 0.000 2.361 144 N HA 0.499 5.242 4.740 0.005 0.000 0.302 144 N C 1.461 177.067 175.510 0.159 0.000 1.074 144 N CA 0.073 53.234 53.050 0.184 0.000 0.850 144 N CB 0.732 39.422 38.487 0.339 0.000 1.228 144 N HN 0.318 nan 8.380 nan 0.000 0.491 145 E N 2.421 122.686 120.200 0.109 0.000 2.333 145 E HA -0.177 4.176 4.350 0.005 0.000 0.198 145 E C 0.915 177.538 176.600 0.038 0.000 1.007 145 E CA 0.930 57.370 56.400 0.067 0.000 0.845 145 E CB -0.184 29.542 29.700 0.042 0.000 0.766 145 E HN 0.593 nan 8.360 nan 0.000 0.507 146 L N 0.813 122.056 121.223 0.033 0.000 2.478 146 L HA -0.083 4.260 4.340 0.005 0.000 0.223 146 L C 2.762 179.643 176.870 0.018 0.000 1.140 146 L CA 0.579 55.342 54.840 -0.128 0.000 0.842 146 L CB -0.290 41.575 42.059 -0.322 0.000 0.953 146 L HN 0.253 nan 8.230 nan 0.000 0.452 147 Q N 0.747 120.658 119.800 0.185 0.000 2.061 147 Q HA -0.280 4.064 4.340 0.005 0.000 0.204 147 Q C 1.922 178.011 176.000 0.147 0.000 0.984 147 Q CA 2.215 58.166 55.803 0.245 0.000 0.846 147 Q CB 0.021 28.891 28.738 0.219 0.000 0.902 147 Q HN 0.418 nan 8.270 nan 0.000 0.421 148 N N -0.654 118.098 118.700 0.086 0.000 2.223 148 N HA -0.206 4.537 4.740 0.005 0.000 0.185 148 N C 1.518 177.017 175.510 -0.019 0.000 1.016 148 N CA 1.311 54.386 53.050 0.042 0.000 0.863 148 N CB -0.329 38.184 38.487 0.043 0.000 0.983 148 N HN 0.388 nan 8.380 nan 0.000 0.429 149 Y N -0.011 120.170 120.300 -0.199 0.000 2.070 149 Y HA -0.187 4.366 4.550 0.005 0.000 0.280 149 Y C 1.602 177.261 175.900 -0.402 0.000 1.148 149 Y CA 1.829 59.699 58.100 -0.384 0.000 1.125 149 Y CB -0.680 37.405 38.460 -0.625 0.000 0.975 149 Y HN 0.021 nan 8.280 nan 0.000 0.492 150 F N 0.993 120.839 119.950 -0.174 0.000 2.216 150 F HA -0.161 4.369 4.527 0.005 0.000 0.300 150 F C 2.291 177.905 175.800 -0.310 0.000 1.085 150 F CA 1.711 59.526 58.000 -0.309 0.000 1.326 150 F CB -0.798 38.130 39.000 -0.121 0.000 1.027 150 F HN 0.191 nan 8.300 nan 0.000 0.497 151 E N 0.226 120.418 120.200 -0.013 0.000 2.051 151 E HA -0.224 4.130 4.350 0.005 0.000 0.192 151 E C 2.109 178.621 176.600 -0.148 0.000 0.991 151 E CA 1.409 57.784 56.400 -0.043 0.000 0.799 151 E CB -0.209 29.487 29.700 -0.007 0.000 0.748 151 E HN 0.379 nan 8.360 nan 0.000 0.449 152 K N 0.358 120.627 120.400 -0.217 0.000 2.147 152 K HA -0.147 4.176 4.320 0.005 0.000 0.205 152 K C 2.154 178.534 176.600 -0.366 0.000 1.049 152 K CA 0.644 56.776 56.287 -0.258 0.000 0.936 152 K CB -0.079 32.266 32.500 -0.259 0.000 0.722 152 K HN 0.032 nan 8.250 nan 0.000 0.446 153 L N 1.740 122.639 121.223 -0.541 0.000 2.044 153 L HA -0.123 4.220 4.340 0.005 0.000 0.205 153 L C 2.231 178.775 176.870 -0.543 0.000 1.075 153 L CA 1.756 56.218 54.840 -0.630 0.000 0.747 153 L CB -0.296 41.259 42.059 -0.841 0.000 0.903 153 L HN -0.026 nan 8.230 nan 0.000 0.435 154 K N 0.035 120.132 120.400 -0.505 0.000 2.057 154 K HA -0.182 4.141 4.320 0.005 0.000 0.207 154 K C 1.656 178.148 176.600 -0.180 0.000 1.049 154 K CA 2.070 58.142 56.287 -0.359 0.000 0.931 154 K CB -0.323 32.096 32.500 -0.135 0.000 0.714 154 K HN 0.561 nan 8.250 nan 0.000 0.440 155 N N -0.584 118.022 118.700 -0.157 0.000 2.550 155 N HA -0.031 4.712 4.740 0.005 0.000 0.186 155 N C 0.723 176.165 175.510 -0.113 0.000 1.110 155 N CA 0.432 53.420 53.050 -0.102 0.000 0.912 155 N CB 0.157 38.593 38.487 -0.085 0.000 0.968 155 N HN 0.417 nan 8.380 nan 0.000 0.448 156 G N 1.275 109.978 108.800 -0.162 0.000 2.153 156 G HA2 -0.318 3.645 3.960 0.005 0.000 0.252 156 G HA3 -0.318 3.645 3.960 0.005 0.000 0.252 156 G C 0.544 175.366 174.900 -0.131 0.000 0.994 156 G CA 0.346 45.358 45.100 -0.146 0.000 0.698 156 G HN 0.473 nan 8.290 nan 0.000 0.521 157 E N -0.536 119.581 120.200 -0.139 0.000 2.427 157 E HA 0.196 4.549 4.350 0.005 0.000 0.196 157 E C 1.343 177.877 176.600 -0.110 0.000 1.028 157 E CA 1.028 57.364 56.400 -0.106 0.000 0.864 157 E CB 0.110 29.754 29.700 -0.094 0.000 0.813 157 E HN 0.916 nan 8.360 nan 0.000 0.514 158 I N -2.749 117.721 120.570 -0.166 0.000 2.686 158 I HA 0.492 4.665 4.170 0.005 0.000 0.295 158 I C -0.987 175.005 176.117 -0.209 0.000 1.114 158 I CA -1.175 60.034 61.300 -0.152 0.000 1.038 158 I CB 2.185 40.079 38.000 -0.177 0.000 1.238 158 I HN -0.319 nan 8.210 nan 0.000 0.420 159 R N 3.991 124.384 120.500 -0.178 0.000 2.721 159 R HA 0.402 4.746 4.340 0.005 0.000 0.272 159 R C -2.763 173.391 176.300 -0.244 0.000 1.721 159 R CA -1.509 54.471 56.100 -0.200 0.000 1.325 159 R CB 1.412 31.617 30.300 -0.159 0.000 1.271 159 R HN 0.466 nan 8.270 nan 0.000 0.556 160 P HA -0.049 nan 4.420 nan 0.000 0.265 160 P C -0.199 176.817 177.300 -0.472 0.000 1.187 160 P CA -0.116 62.695 63.100 -0.483 0.000 0.766 160 P CB 0.682 31.933 31.700 -0.747 0.000 0.820 161 V N 4.370 123.932 119.914 -0.586 0.000 2.465 161 V HA 0.217 4.340 4.120 0.005 0.000 0.279 161 V C 0.280 176.131 176.094 -0.404 0.000 1.045 161 V CA -0.222 61.802 62.300 -0.460 0.000 0.938 161 V CB 1.575 33.058 31.823 -0.568 0.000 0.986 161 V HN 0.231 nan 8.190 nan 0.000 0.467 162 V N 5.221 124.985 119.914 -0.251 0.000 2.487 162 V HA 0.436 4.560 4.120 0.005 0.000 0.298 162 V C 0.020 176.019 176.094 -0.158 0.000 1.028 162 V CA -1.014 61.189 62.300 -0.162 0.000 0.860 162 V CB 1.950 33.758 31.823 -0.025 0.000 0.991 162 V HN 0.709 nan 8.190 nan 0.000 0.427 163 K N 7.681 127.944 120.400 -0.228 0.000 2.263 163 K HA 0.378 4.701 4.320 0.005 0.000 0.282 163 K C -2.462 174.132 176.600 -0.010 0.000 1.089 163 K CA -2.146 54.074 56.287 -0.112 0.000 0.907 163 K CB 1.528 33.968 32.500 -0.100 0.000 1.148 163 K HN 0.376 nan 8.250 nan 0.000 0.470 164 P HA 0.014 nan 4.420 nan 0.000 0.272 164 P C 0.387 177.689 177.300 0.003 0.000 1.223 164 P CA 0.004 63.125 63.100 0.035 0.000 0.784 164 P CB 1.031 32.772 31.700 0.069 0.000 0.923 165 Q N 1.996 121.741 119.800 -0.091 0.000 2.046 165 Q HA -0.146 4.197 4.340 0.005 0.000 0.200 165 Q C 0.140 175.953 176.000 -0.311 0.000 0.975 165 Q CA 1.418 57.051 55.803 -0.282 0.000 0.836 165 Q CB -0.324 28.058 28.738 -0.593 0.000 0.896 165 Q HN 0.463 nan 8.270 nan 0.000 0.428 166 Y N 1.627 121.979 120.300 0.086 0.000 2.735 166 Y HA 0.080 4.632 4.550 0.005 0.000 0.354 166 Y C 1.176 177.137 175.900 0.101 0.000 1.288 166 Y CA -0.421 57.737 58.100 0.097 0.000 1.836 166 Y CB -0.041 38.461 38.460 0.071 0.000 1.920 166 Y HN 0.100 nan 8.280 nan 0.000 0.438 167 V N -2.707 117.321 119.914 0.190 0.000 2.720 167 V HA -0.211 3.912 4.120 0.005 0.000 0.256 167 V C 1.547 177.726 176.094 0.142 0.000 1.082 167 V CA 1.786 64.179 62.300 0.155 0.000 1.101 167 V CB 0.053 31.966 31.823 0.150 0.000 0.693 167 V HN 0.450 nan 8.190 nan 0.000 0.479 168 D N 0.840 121.354 120.400 0.190 0.000 2.309 168 D HA -0.041 4.602 4.640 0.005 0.000 0.212 168 D C 1.889 178.249 176.300 0.099 0.000 0.968 168 D CA 1.357 55.435 54.000 0.130 0.000 0.882 168 D CB 0.078 40.987 40.800 0.182 0.000 0.918 168 D HN 0.492 nan 8.370 nan 0.000 0.503 169 L N 0.433 121.729 121.223 0.122 0.000 2.558 169 L HA 0.022 4.365 4.340 0.005 0.000 0.225 169 L C 2.166 179.071 176.870 0.059 0.000 1.128 169 L CA -0.217 54.672 54.840 0.082 0.000 0.868 169 L CB 0.131 42.245 42.059 0.093 0.000 1.006 169 L HN -0.042 nan 8.230 nan 0.000 0.454 170 I N 1.034 121.641 120.570 0.062 0.000 2.163 170 I HA -0.179 3.994 4.170 0.005 0.000 0.243 170 I C 0.025 176.154 176.117 0.020 0.000 1.085 170 I CA 1.848 63.173 61.300 0.042 0.000 1.347 170 I CB -2.173 35.852 38.000 0.041 0.000 1.044 170 I HN 0.178 nan 8.210 nan 0.000 0.408 171 P HA -0.170 nan 4.420 nan 0.000 0.216 171 P C 0.684 177.978 177.300 -0.010 0.000 1.150 171 P CA 1.458 64.552 63.100 -0.010 0.000 0.837 171 P CB -0.216 31.472 31.700 -0.020 0.000 0.786 172 K N -0.850 119.550 120.400 -0.000 0.000 3.025 172 K HA 0.452 4.775 4.320 0.005 0.000 0.260 172 K C 0.649 177.250 176.600 0.001 0.000 1.023 172 K CA 0.530 56.816 56.287 -0.002 0.000 1.194 172 K CB -0.382 32.119 32.500 0.001 0.000 1.094 172 K HN 0.022 nan 8.250 nan 0.000 0.460 173 A N -0.331 122.490 122.820 0.001 0.000 2.584 173 A HA 0.171 4.494 4.320 0.005 0.000 0.164 173 A C -0.435 177.149 177.584 0.001 0.000 1.688 173 A CA -0.296 51.743 52.037 0.004 0.000 1.136 173 A CB 0.937 19.945 19.000 0.012 0.000 1.290 173 A HN 0.092 nan 8.150 nan 0.000 0.420 174 V N 2.217 122.129 119.914 -0.003 0.000 2.841 174 V HA 0.585 4.708 4.120 0.005 0.000 0.310 174 V C -1.008 175.077 176.094 -0.014 0.000 1.090 174 V CA -0.848 61.449 62.300 -0.005 0.000 0.930 174 V CB 2.150 33.974 31.823 0.001 0.000 1.014 174 V HN 0.391 nan 8.190 nan 0.000 0.425 175 K N 1.797 122.188 120.400 -0.015 0.000 2.433 175 K HA 0.917 5.240 4.320 0.005 0.000 0.252 175 K C 0.104 176.692 176.600 -0.019 0.000 1.015 175 K CA -0.194 56.078 56.287 -0.025 0.000 0.860 175 K CB 2.417 34.902 32.500 -0.025 0.000 1.359 175 K HN 1.347 nan 8.250 nan 0.000 0.452 176 G N 0.891 109.676 108.800 -0.025 0.000 2.582 176 G HA2 -0.180 3.783 3.960 0.005 0.000 0.222 176 G HA3 -0.180 3.783 3.960 0.005 0.000 0.222 176 G C -1.282 173.614 174.900 -0.008 0.000 1.311 176 G CA -0.840 44.252 45.100 -0.013 0.000 0.915 176 G HN 0.455 nan 8.290 nan 0.000 0.528 177 K N -0.261 120.141 120.400 0.003 0.000 2.185 177 K HA 0.466 4.789 4.320 0.005 0.000 0.271 177 K C 1.660 178.267 176.600 0.011 0.000 1.013 177 K CA -0.239 56.055 56.287 0.011 0.000 0.943 177 K CB 1.817 34.326 32.500 0.016 0.000 0.998 177 K HN 0.341 nan 8.250 nan 0.000 0.468 178 V N 2.718 122.641 119.914 0.016 0.000 2.282 178 V HA -0.279 3.845 4.120 0.005 0.000 0.249 178 V C 2.087 178.191 176.094 0.017 0.000 1.057 178 V CA 1.880 64.190 62.300 0.017 0.000 1.032 178 V CB -0.486 31.349 31.823 0.020 0.000 0.645 178 V HN 0.732 nan 8.190 nan 0.000 0.447 179 I N 0.281 120.861 120.570 0.017 0.000 2.399 179 I HA -0.254 3.920 4.170 0.005 0.000 0.254 179 I C 2.379 178.504 176.117 0.014 0.000 1.146 179 I CA 2.050 63.360 61.300 0.016 0.000 1.412 179 I CB -0.425 37.584 38.000 0.015 0.000 1.076 179 I HN 0.543 nan 8.210 nan 0.000 0.432 180 E N 0.158 120.365 120.200 0.012 0.000 2.112 180 E HA -0.209 4.145 4.350 0.005 0.000 0.190 180 E C 2.302 178.908 176.600 0.009 0.000 0.979 180 E CA 1.068 57.474 56.400 0.009 0.000 0.814 180 E CB -0.301 29.403 29.700 0.007 0.000 0.762 180 E HN 0.632 nan 8.360 nan 0.000 0.460 181 L N 0.754 121.983 121.223 0.011 0.000 2.056 181 L HA -0.121 4.223 4.340 0.005 0.000 0.207 181 L C 2.312 179.192 176.870 0.016 0.000 1.078 181 L CA 1.006 55.853 54.840 0.012 0.000 0.749 181 L CB -0.095 41.972 42.059 0.013 0.000 0.901 181 L HN 0.237 nan 8.230 nan 0.000 0.433 182 L N -0.470 120.765 121.223 0.019 0.000 2.156 182 L HA -0.134 4.209 4.340 0.005 0.000 0.208 182 L C 2.681 179.563 176.870 0.020 0.000 1.095 182 L CA 0.600 55.454 54.840 0.024 0.000 0.770 182 L CB -0.633 41.442 42.059 0.026 0.000 0.914 182 L HN 0.188 nan 8.230 nan 0.000 0.439 183 K N 0.752 121.162 120.400 0.016 0.000 2.097 183 K HA -0.193 4.130 4.320 0.005 0.000 0.206 183 K C 2.045 178.652 176.600 0.011 0.000 1.049 183 K CA 1.237 57.532 56.287 0.013 0.000 0.933 183 K CB -0.169 32.337 32.500 0.011 0.000 0.717 183 K HN 0.225 nan 8.250 nan 0.000 0.442 184 K N 0.699 121.104 120.400 0.009 0.000 2.097 184 K HA -0.040 4.283 4.320 0.005 0.000 0.205 184 K C 1.884 178.488 176.600 0.006 0.000 1.050 184 K CA 1.151 57.441 56.287 0.006 0.000 0.938 184 K CB -0.019 32.483 32.500 0.004 0.000 0.718 184 K HN 0.077 nan 8.250 nan 0.000 0.442 185 A N 0.722 123.549 122.820 0.012 0.000 2.067 185 A HA -0.064 4.259 4.320 0.005 0.000 0.217 185 A C 0.484 178.081 177.584 0.021 0.000 1.156 185 A CA 0.555 52.600 52.037 0.014 0.000 0.683 185 A CB -0.203 18.811 19.000 0.024 0.000 0.808 185 A HN 0.357 nan 8.150 nan 0.000 0.455 186 D N 1.008 121.421 120.400 0.022 0.000 2.346 186 D HA 0.140 4.784 4.640 0.005 0.000 0.267 186 D C 0.318 176.629 176.300 0.018 0.000 1.320 186 D CA 0.333 54.348 54.000 0.024 0.000 0.951 186 D CB 0.230 41.042 40.800 0.021 0.000 1.079 186 D HN 0.515 nan 8.370 nan 0.000 0.509 187 E N 1.218 121.431 120.200 0.022 0.000 2.630 187 E HA 0.054 4.408 4.350 0.005 0.000 0.218 187 E C 0.774 177.386 176.600 0.020 0.000 0.977 187 E CA 0.075 56.483 56.400 0.014 0.000 1.038 187 E CB 0.737 30.441 29.700 0.006 0.000 1.051 187 E HN 0.465 nan 8.360 nan 0.000 0.487 188 T N -3.570 111.000 114.554 0.027 0.000 3.058 188 T HA 0.268 4.621 4.350 0.005 0.000 0.278 188 T C 1.449 176.161 174.700 0.019 0.000 0.974 188 T CA 0.199 62.315 62.100 0.028 0.000 0.893 188 T CB 0.768 69.662 68.868 0.043 0.000 1.138 188 T HN 0.141 nan 8.240 nan 0.000 0.529 189 G N 2.535 111.345 108.800 0.017 0.000 2.249 189 G HA2 -0.281 3.682 3.960 0.005 0.000 0.273 189 G HA3 -0.281 3.682 3.960 0.005 0.000 0.273 189 G C 0.300 175.208 174.900 0.013 0.000 1.036 189 G CA 0.531 45.639 45.100 0.013 0.000 0.824 189 G HN 0.620 nan 8.290 nan 0.000 0.504 190 K N -0.843 119.568 120.400 0.018 0.000 2.537 190 K HA 0.351 4.674 4.320 0.005 0.000 0.206 190 K C 1.993 178.604 176.600 0.018 0.000 1.041 190 K CA -0.234 56.062 56.287 0.015 0.000 1.090 190 K CB 0.522 33.031 32.500 0.015 0.000 0.833 190 K HN 0.268 nan 8.250 nan 0.000 0.493 191 L N 2.078 123.313 121.223 0.019 0.000 1.990 191 L HA -0.238 4.105 4.340 0.005 0.000 0.213 191 L C 2.243 179.123 176.870 0.017 0.000 1.072 191 L CA 2.031 56.883 54.840 0.021 0.000 0.755 191 L CB -0.155 41.915 42.059 0.018 0.000 0.889 191 L HN 0.276 nan 8.230 nan 0.000 0.432 192 E N -0.932 119.276 120.200 0.014 0.000 2.118 192 E HA -0.298 4.055 4.350 0.005 0.000 0.195 192 E C 2.126 178.733 176.600 0.011 0.000 0.992 192 E CA 1.436 57.843 56.400 0.012 0.000 0.804 192 E CB -0.115 29.591 29.700 0.009 0.000 0.741 192 E HN 0.694 nan 8.360 nan 0.000 0.458 193 E N -0.220 119.986 120.200 0.009 0.000 2.046 193 E HA -0.144 4.209 4.350 0.005 0.000 0.190 193 E C 2.094 178.699 176.600 0.009 0.000 0.982 193 E CA 1.140 57.544 56.400 0.007 0.000 0.800 193 E CB 0.200 29.901 29.700 0.003 0.000 0.756 193 E HN 0.130 nan 8.360 nan 0.000 0.449 194 V N 0.855 120.777 119.914 0.014 0.000 2.343 194 V HA -0.220 3.903 4.120 0.005 0.000 0.247 194 V C 2.491 178.597 176.094 0.021 0.000 1.051 194 V CA 1.322 63.633 62.300 0.020 0.000 1.036 194 V CB -0.246 31.596 31.823 0.033 0.000 0.654 194 V HN 0.200 nan 8.190 nan 0.000 0.451 195 V N -0.225 119.701 119.914 0.020 0.000 2.392 195 V HA -0.313 3.810 4.120 0.005 0.000 0.249 195 V C 2.425 178.528 176.094 0.015 0.000 1.059 195 V CA 2.342 64.654 62.300 0.020 0.000 1.051 195 V CB -0.639 31.194 31.823 0.018 0.000 0.658 195 V HN 0.532 nan 8.190 nan 0.000 0.455 196 K N -0.029 120.378 120.400 0.012 0.000 1.985 196 K HA -0.167 4.156 4.320 0.005 0.000 0.210 196 K C 2.289 178.894 176.600 0.008 0.000 1.047 196 K CA 1.562 57.855 56.287 0.009 0.000 0.932 196 K CB -0.432 32.072 32.500 0.007 0.000 0.716 196 K HN 0.419 nan 8.250 nan 0.000 0.439 197 A N 0.830 123.654 122.820 0.007 0.000 1.908 197 A HA -0.145 4.179 4.320 0.005 0.000 0.218 197 A C 1.844 179.433 177.584 0.008 0.000 1.181 197 A CA 1.458 53.498 52.037 0.005 0.000 0.627 197 A CB -0.521 18.480 19.000 0.001 0.000 0.818 197 A HN 0.335 nan 8.150 nan 0.000 0.445 198 L N -0.222 121.009 121.223 0.014 0.000 2.653 198 L HA 0.094 4.437 4.340 0.005 0.000 0.232 198 L C -0.177 176.703 176.870 0.017 0.000 1.169 198 L CA 0.088 54.938 54.840 0.018 0.000 0.951 198 L CB -0.499 41.577 42.059 0.028 0.000 1.181 198 L HN 0.493 nan 8.230 nan 0.000 0.460 199 E N -0.396 119.812 120.200 0.013 0.000 2.269 199 E HA -0.262 4.091 4.350 0.005 0.000 0.223 199 E C 0.666 177.274 176.600 0.013 0.000 1.244 199 E CA 0.147 56.554 56.400 0.012 0.000 0.713 199 E CB -1.808 27.898 29.700 0.010 0.000 1.178 199 E HN 0.562 nan 8.360 nan 0.000 0.370 200 L N -0.147 121.085 121.223 0.016 0.000 2.607 200 L HA 0.035 4.378 4.340 0.005 0.000 0.228 200 L C 1.959 178.839 176.870 0.016 0.000 1.123 200 L CA 0.102 54.952 54.840 0.017 0.000 0.890 200 L CB -0.039 42.033 42.059 0.022 0.000 1.103 200 L HN 0.084 nan 8.230 nan 0.000 0.468 201 E N 0.968 121.177 120.200 0.014 0.000 2.108 201 E HA -0.247 4.107 4.350 0.005 0.000 0.203 201 E C 1.215 177.824 176.600 0.014 0.000 1.022 201 E CA 1.651 58.059 56.400 0.014 0.000 0.823 201 E CB -0.108 29.600 29.700 0.013 0.000 0.744 201 E HN 0.414 nan 8.360 nan 0.000 0.456 202 N N -0.435 118.273 118.700 0.013 0.000 2.314 202 N HA 0.015 4.758 4.740 0.005 0.000 0.200 202 N C 0.594 176.112 175.510 0.013 0.000 1.135 202 N CA 0.241 53.298 53.050 0.013 0.000 0.835 202 N CB 0.995 39.488 38.487 0.011 0.000 0.989 202 N HN 0.044 nan 8.380 nan 0.000 0.478 203 V N 0.232 120.155 119.914 0.015 0.000 3.523 203 V HA 0.102 4.225 4.120 0.005 0.000 0.255 203 V C 2.148 178.255 176.094 0.021 0.000 1.226 203 V CA 0.188 62.498 62.300 0.017 0.000 1.092 203 V CB -0.017 31.815 31.823 0.016 0.000 0.817 203 V HN 0.138 nan 8.190 nan 0.000 0.458 204 L N 0.107 121.342 121.223 0.019 0.000 2.051 204 L HA -0.197 4.146 4.340 0.005 0.000 0.214 204 L C 2.454 179.336 176.870 0.021 0.000 1.076 204 L CA 1.620 56.472 54.840 0.020 0.000 0.758 204 L CB -0.528 41.542 42.059 0.018 0.000 0.890 204 L HN 0.360 nan 8.230 nan 0.000 0.433 205 E N -0.161 120.052 120.200 0.022 0.000 2.481 205 E HA -0.015 4.338 4.350 0.005 0.000 0.195 205 E C 0.860 177.481 176.600 0.035 0.000 1.047 205 E CA 0.050 56.465 56.400 0.024 0.000 0.867 205 E CB 0.051 29.763 29.700 0.020 0.000 0.858 205 E HN 0.384 nan 8.360 nan 0.000 0.513 206 R N 1.510 122.034 120.500 0.039 0.000 2.582 206 R HA 0.081 4.424 4.340 0.005 0.000 0.271 206 R C 0.025 176.367 176.300 0.069 0.000 1.078 206 R CA -0.096 56.043 56.100 0.065 0.000 1.127 206 R CB 0.690 31.025 30.300 0.058 0.000 1.038 206 R HN -0.108 nan 8.270 nan 0.000 0.500 207 E N 3.141 123.407 120.200 0.111 0.000 2.343 207 E HA 0.033 4.386 4.350 0.005 0.000 0.269 207 E C 1.035 177.622 176.600 -0.021 0.000 1.047 207 E CA -0.662 55.752 56.400 0.024 0.000 0.874 207 E CB 0.878 30.554 29.700 -0.039 0.000 1.033 207 E HN 0.513 nan 8.360 nan 0.000 0.409 208 I N 2.112 122.655 120.570 -0.045 0.000 2.264 208 I HA -0.315 3.858 4.170 0.005 0.000 0.248 208 I C 2.453 178.523 176.117 -0.078 0.000 1.111 208 I CA 1.669 62.944 61.300 -0.043 0.000 1.382 208 I CB -1.149 36.830 38.000 -0.034 0.000 1.060 208 I HN 0.647 nan 8.210 nan 0.000 0.418 209 Q N -0.190 119.508 119.800 -0.170 0.000 2.364 209 Q HA -0.175 4.168 4.340 0.005 0.000 0.207 209 Q C 1.368 177.237 176.000 -0.220 0.000 0.970 209 Q CA 1.348 57.015 55.803 -0.227 0.000 0.888 209 Q CB -0.354 28.180 28.738 -0.340 0.000 0.951 209 Q HN 0.529 nan 8.270 nan 0.000 0.469 210 H N 0.025 119.082 119.070 -0.021 0.000 2.586 210 H HA 0.319 4.878 4.556 0.005 0.000 0.273 210 H C 0.162 175.468 175.328 -0.037 0.000 0.997 210 H CA -0.142 55.889 56.048 -0.028 0.000 1.177 210 H CB 0.310 30.058 29.762 -0.024 0.000 1.471 210 H HN 0.189 nan 8.280 nan 0.000 0.538 211 L N 1.938 123.193 121.223 0.053 0.000 2.397 211 L HA 0.108 4.452 4.340 0.005 0.000 0.271 211 L C 1.070 177.920 176.870 -0.032 0.000 1.148 211 L CA -0.379 54.467 54.840 0.010 0.000 0.825 211 L CB 0.831 42.888 42.059 -0.004 0.000 1.117 211 L HN 0.124 nan 8.230 nan 0.000 0.456 212 S N 1.069 116.734 115.700 -0.058 0.000 2.645 212 S HA 0.253 4.726 4.470 0.005 0.000 0.266 212 S C 1.214 175.698 174.600 -0.193 0.000 1.258 212 S CA -0.254 57.877 58.200 -0.115 0.000 0.990 212 S CB 1.403 64.541 63.200 -0.104 0.000 0.967 212 S HN 0.767 nan 8.310 nan 0.000 0.556 213 G N 0.482 109.058 108.800 -0.374 0.000 2.440 213 G HA2 -0.027 3.936 3.960 0.005 0.000 0.218 213 G HA3 -0.027 3.936 3.960 0.005 0.000 0.218 213 G C 1.338 175.947 174.900 -0.485 0.000 1.154 213 G CA 0.654 45.307 45.100 -0.745 0.000 0.767 213 G HN 0.998 nan 8.290 nan 0.000 0.552 214 G N 0.600 109.230 108.800 -0.284 0.000 2.418 214 G HA2 -0.123 3.840 3.960 0.005 0.000 0.217 214 G HA3 -0.123 3.840 3.960 0.005 0.000 0.217 214 G C 1.642 176.528 174.900 -0.024 0.000 1.158 214 G CA 1.094 46.164 45.100 -0.050 0.000 0.771 214 G HN 0.539 nan 8.290 nan 0.000 0.545 215 E N 0.001 120.173 120.200 -0.046 0.000 2.107 215 E HA 0.048 4.401 4.350 0.005 0.000 0.191 215 E C 2.535 179.133 176.600 -0.003 0.000 0.982 215 E CA 0.199 56.590 56.400 -0.016 0.000 0.809 215 E CB -0.147 29.543 29.700 -0.017 0.000 0.756 215 E HN 0.350 nan 8.360 nan 0.000 0.459 216 L N 0.823 122.033 121.223 -0.023 0.000 2.083 216 L HA -0.243 4.100 4.340 0.005 0.000 0.209 216 L C 2.710 179.608 176.870 0.047 0.000 1.083 216 L CA 1.122 55.965 54.840 0.005 0.000 0.752 216 L CB -0.220 41.831 42.059 -0.014 0.000 0.899 216 L HN 0.161 nan 8.230 nan 0.000 0.433 217 Q N 0.417 120.257 119.800 0.067 0.000 2.050 217 Q HA -0.188 4.155 4.340 0.005 0.000 0.202 217 Q C 2.249 178.305 176.000 0.094 0.000 0.980 217 Q CA 1.686 57.558 55.803 0.115 0.000 0.840 217 Q CB -0.019 28.820 28.738 0.168 0.000 0.898 217 Q HN 0.273 nan 8.270 nan 0.000 0.424 218 R N -0.861 119.680 120.500 0.068 0.000 2.092 218 R HA -0.043 4.300 4.340 0.005 0.000 0.231 218 R C 2.274 178.612 176.300 0.064 0.000 1.119 218 R CA 1.265 57.401 56.100 0.061 0.000 0.970 218 R CB -0.271 30.053 30.300 0.040 0.000 0.864 218 R HN 0.160 nan 8.270 nan 0.000 0.440 219 V N 1.006 120.952 119.914 0.054 0.000 2.358 219 V HA -0.216 3.907 4.120 0.005 0.000 0.246 219 V C 2.424 178.558 176.094 0.067 0.000 1.047 219 V CA 1.938 64.269 62.300 0.051 0.000 1.035 219 V CB -0.568 31.277 31.823 0.037 0.000 0.658 219 V HN 0.384 nan 8.190 nan 0.000 0.452 220 A N -0.072 122.794 122.820 0.077 0.000 1.898 220 A HA -0.154 4.170 4.320 0.005 0.000 0.216 220 A C 2.165 179.826 177.584 0.128 0.000 1.181 220 A CA 1.789 53.878 52.037 0.087 0.000 0.620 220 A CB -0.513 18.541 19.000 0.089 0.000 0.819 220 A HN 0.497 nan 8.150 nan 0.000 0.442 221 I N -0.199 120.471 120.570 0.166 0.000 2.226 221 I HA -0.281 3.892 4.170 0.005 0.000 0.245 221 I C 2.962 179.212 176.117 0.222 0.000 1.100 221 I CA 1.015 62.472 61.300 0.262 0.000 1.374 221 I CB -0.312 37.812 38.000 0.206 0.000 1.057 221 I HN 0.359 nan 8.210 nan 0.000 0.413 222 A N 0.780 123.681 122.820 0.135 0.000 1.902 222 A HA -0.191 4.132 4.320 0.005 0.000 0.217 222 A C 2.562 180.211 177.584 0.108 0.000 1.181 222 A CA 1.910 54.011 52.037 0.106 0.000 0.623 222 A CB -0.898 18.144 19.000 0.069 0.000 0.818 222 A HN 0.430 nan 8.150 nan 0.000 0.443 223 A N -0.187 122.689 122.820 0.093 0.000 1.908 223 A HA 0.109 4.432 4.320 0.005 0.000 0.218 223 A C 2.502 180.137 177.584 0.086 0.000 1.181 223 A CA 2.293 54.373 52.037 0.071 0.000 0.627 223 A CB -0.992 18.037 19.000 0.048 0.000 0.818 223 A HN 1.069 nan 8.150 nan 0.000 0.445 224 A N -0.413 122.475 122.820 0.112 0.000 1.898 224 A HA 0.032 4.355 4.320 0.005 0.000 0.216 224 A C 2.125 179.881 177.584 0.287 0.000 1.181 224 A CA 1.355 53.462 52.037 0.117 0.000 0.620 224 A CB -0.585 18.404 19.000 -0.019 0.000 0.819 224 A HN 0.458 nan 8.150 nan 0.000 0.442 225 L N -0.603 120.799 121.223 0.298 0.000 2.191 225 L HA -0.128 4.215 4.340 0.005 0.000 0.212 225 L C 2.216 179.191 176.870 0.175 0.000 1.103 225 L CA 0.719 55.700 54.840 0.235 0.000 0.769 225 L CB -0.380 41.766 42.059 0.145 0.000 0.908 225 L HN 0.367 nan 8.230 nan 0.000 0.438 226 L N -1.149 120.163 121.223 0.148 0.000 2.418 226 L HA -0.004 4.339 4.340 0.005 0.000 0.218 226 L C 1.232 178.169 176.870 0.111 0.000 1.125 226 L CA 0.017 54.920 54.840 0.104 0.000 0.835 226 L CB -0.241 41.860 42.059 0.070 0.000 0.953 226 L HN 0.156 nan 8.230 nan 0.000 0.454 227 R N 0.993 121.579 120.500 0.144 0.000 2.679 227 R HA 0.055 4.398 4.340 0.005 0.000 0.269 227 R C -0.103 176.275 176.300 0.130 0.000 1.076 227 R CA 0.030 56.179 56.100 0.082 0.000 1.160 227 R CB 0.060 30.352 30.300 -0.014 0.000 1.054 227 R HN 0.147 nan 8.270 nan 0.000 0.507 228 N N 0.213 118.934 118.700 0.036 0.000 2.501 228 N HA 0.413 5.156 4.740 0.005 0.000 0.245 228 N C -1.408 174.071 175.510 -0.052 0.000 0.974 228 N CA -0.116 52.963 53.050 0.048 0.000 0.941 228 N CB 0.799 39.298 38.487 0.021 0.000 1.122 228 N HN 0.615 nan 8.380 nan 0.000 0.507 229 A N 2.230 124.999 122.820 -0.085 0.000 2.529 229 A HA 0.489 4.813 4.320 0.005 0.000 0.296 229 A C 0.211 177.714 177.584 -0.136 0.000 1.205 229 A CA -0.407 51.485 52.037 -0.242 0.000 0.671 229 A CB 1.165 19.841 19.000 -0.540 0.000 1.301 229 A HN 0.451 nan 8.150 nan 0.000 0.450 230 T N -0.341 114.098 114.554 -0.192 0.000 3.038 230 T HA 0.327 4.680 4.350 0.005 0.000 0.244 230 T C -0.482 173.970 174.700 -0.414 0.000 1.016 230 T CA 0.978 62.929 62.100 -0.247 0.000 1.098 230 T CB -0.233 68.439 68.868 -0.327 0.000 0.954 230 T HN 0.315 nan 8.240 nan 0.000 0.469 231 F N 1.373 121.226 119.950 -0.162 0.000 2.444 231 F HA 0.546 5.076 4.527 0.005 0.000 0.342 231 F C -0.880 174.631 175.800 -0.483 0.000 1.121 231 F CA -1.430 56.467 58.000 -0.172 0.000 0.997 231 F CB 1.039 39.899 39.000 -0.232 0.000 1.130 231 F HN 0.047 nan 8.300 nan 0.000 0.454 232 Y N 3.388 123.638 120.300 -0.084 0.000 2.338 232 Y HA 0.551 5.104 4.550 0.005 0.000 0.333 232 Y C -1.068 174.914 175.900 0.138 0.000 0.968 232 Y CA -1.066 56.952 58.100 -0.136 0.000 1.123 232 Y CB 1.331 39.846 38.460 0.092 0.000 1.165 232 Y HN 0.294 nan 8.280 nan 0.000 0.452 233 F N 3.652 123.563 119.950 -0.064 0.000 2.449 233 F HA 0.467 4.998 4.527 0.005 0.000 0.342 233 F C -0.990 174.665 175.800 -0.243 0.000 1.127 233 F CA -2.135 55.847 58.000 -0.030 0.000 0.975 233 F CB 0.609 39.601 39.000 -0.012 0.000 1.146 233 F HN 0.278 nan 8.300 nan 0.000 0.444 234 F N 2.013 122.115 119.950 0.253 0.000 2.375 234 F HA 0.279 4.809 4.527 0.005 0.000 0.361 234 F C 0.278 176.125 175.800 0.079 0.000 1.117 234 F CA -0.898 57.187 58.000 0.142 0.000 1.037 234 F CB 0.980 40.044 39.000 0.107 0.000 1.192 234 F HN 0.273 nan 8.300 nan 0.000 0.452 235 D N 4.502 124.995 120.400 0.156 0.000 2.396 235 D HA 0.146 4.789 4.640 0.005 0.000 0.225 235 D C -0.078 176.242 176.300 0.034 0.000 1.121 235 D CA 0.067 54.106 54.000 0.065 0.000 0.853 235 D CB 0.274 41.084 40.800 0.017 0.000 1.043 235 D HN 0.686 nan 8.370 nan 0.000 0.500 236 E N 2.613 122.824 120.200 0.017 0.000 2.246 236 E HA -0.167 4.187 4.350 0.005 0.000 0.211 236 E C -1.754 174.866 176.600 0.033 0.000 1.278 236 E CA 0.031 56.430 56.400 -0.002 0.000 0.694 236 E CB -0.544 29.144 29.700 -0.020 0.000 1.166 236 E HN 0.508 nan 8.360 nan 0.000 0.370 237 P HA -0.182 nan 4.420 nan 0.000 0.223 237 P C 1.384 178.713 177.300 0.048 0.000 1.151 237 P CA 1.603 64.760 63.100 0.095 0.000 0.787 237 P CB 0.133 31.904 31.700 0.118 0.000 0.788 238 S N -1.398 114.314 115.700 0.019 0.000 2.481 238 S HA 0.012 4.485 4.470 0.005 0.000 0.231 238 S C 1.124 175.703 174.600 -0.035 0.000 0.996 238 S CA -0.091 58.111 58.200 0.002 0.000 0.942 238 S CB -1.230 61.975 63.200 0.009 0.000 0.768 238 S HN -0.008 nan 8.310 nan 0.000 0.520 239 S N 1.667 117.320 115.700 -0.079 0.000 2.563 239 S HA 0.194 4.667 4.470 0.005 0.000 0.294 239 S C -0.071 174.439 174.600 -0.149 0.000 1.279 239 S CA 0.157 58.204 58.200 -0.256 0.000 1.069 239 S CB -0.671 62.298 63.200 -0.386 0.000 0.828 239 S HN 0.632 nan 8.310 nan 0.000 0.497 240 Y N -1.737 118.497 120.300 -0.110 0.000 4.929 240 Y HA -0.252 4.301 4.550 0.005 0.000 0.253 240 Y C 0.299 176.136 175.900 -0.104 0.000 0.946 240 Y CA -0.046 57.996 58.100 -0.096 0.000 1.905 240 Y CB -1.782 36.646 38.460 -0.053 0.000 1.400 240 Y HN 0.470 nan 8.280 nan 0.000 0.531 241 L N 2.098 123.327 121.223 0.010 0.000 2.325 241 L HA 0.350 4.693 4.340 0.005 0.000 0.279 241 L C 0.534 177.261 176.870 -0.239 0.000 1.054 241 L CA -0.808 53.994 54.840 -0.063 0.000 0.804 241 L CB 0.727 42.771 42.059 -0.025 0.000 1.200 241 L HN 0.052 nan 8.230 nan 0.000 0.436 242 D N 1.097 121.304 120.400 -0.322 0.000 2.414 242 D HA 0.022 4.666 4.640 0.005 0.000 0.251 242 D C 1.127 177.261 176.300 -0.276 0.000 1.252 242 D CA -0.383 53.197 54.000 -0.700 0.000 0.999 242 D CB 1.054 41.583 40.800 -0.452 0.000 1.093 242 D HN 0.533 nan 8.370 nan 0.000 0.515 243 I N -0.821 119.721 120.570 -0.047 0.000 2.264 243 I HA -0.279 3.895 4.170 0.005 0.000 0.248 243 I C 2.424 178.652 176.117 0.186 0.000 1.111 243 I CA 1.395 62.762 61.300 0.111 0.000 1.382 243 I CB -0.047 37.969 38.000 0.026 0.000 1.060 243 I HN 0.462 nan 8.210 nan 0.000 0.418 244 R N 0.316 120.953 120.500 0.229 0.000 2.062 244 R HA -0.184 4.160 4.340 0.005 0.000 0.229 244 R C 2.284 178.642 176.300 0.096 0.000 1.128 244 R CA 1.604 57.849 56.100 0.242 0.000 0.960 244 R CB -0.275 30.157 30.300 0.220 0.000 0.855 244 R HN 0.456 nan 8.270 nan 0.000 0.432 245 Q N 0.182 120.009 119.800 0.045 0.000 2.124 245 Q HA -0.197 4.146 4.340 0.005 0.000 0.202 245 Q C 2.176 178.185 176.000 0.015 0.000 0.977 245 Q CA 2.106 57.919 55.803 0.016 0.000 0.850 245 Q CB -0.091 28.641 28.738 -0.009 0.000 0.901 245 Q HN 0.481 nan 8.270 nan 0.000 0.429 246 R N 0.151 120.661 120.500 0.016 0.000 2.119 246 R HA -0.037 4.307 4.340 0.005 0.000 0.222 246 R C 1.924 178.242 176.300 0.029 0.000 1.088 246 R CA 0.929 57.041 56.100 0.020 0.000 0.984 246 R CB -0.368 29.944 30.300 0.021 0.000 0.884 246 R HN 0.175 nan 8.270 nan 0.000 0.447 247 L N 1.130 122.375 121.223 0.037 0.000 2.131 247 L HA -0.025 4.318 4.340 0.005 0.000 0.206 247 L C 1.731 178.583 176.870 -0.030 0.000 1.087 247 L CA 0.799 55.632 54.840 -0.012 0.000 0.767 247 L CB -0.412 41.642 42.059 -0.009 0.000 0.917 247 L HN 0.220 nan 8.230 nan 0.000 0.441 248 N N 0.332 119.029 118.700 -0.005 0.000 2.216 248 N HA -0.095 4.648 4.740 0.005 0.000 0.183 248 N C 1.861 177.374 175.510 0.004 0.000 1.017 248 N CA 1.369 54.418 53.050 -0.002 0.000 0.861 248 N CB -0.174 38.312 38.487 -0.001 0.000 0.986 248 N HN 0.265 nan 8.380 nan 0.000 0.428 249 A N 0.790 123.609 122.820 -0.002 0.000 1.969 249 A HA 0.088 4.412 4.320 0.005 0.000 0.218 249 A C 2.311 179.862 177.584 -0.055 0.000 1.169 249 A CA 1.654 53.674 52.037 -0.029 0.000 0.635 249 A CB -0.655 18.330 19.000 -0.025 0.000 0.810 249 A HN 0.288 nan 8.150 nan 0.000 0.445 250 A N -0.133 122.689 122.820 0.004 0.000 1.902 250 A HA -0.161 4.162 4.320 0.005 0.000 0.217 250 A C 2.249 179.888 177.584 0.092 0.000 1.181 250 A CA 1.661 53.728 52.037 0.049 0.000 0.623 250 A CB -0.501 18.617 19.000 0.197 0.000 0.818 250 A HN 0.557 nan 8.150 nan 0.000 0.443 251 R N -0.302 120.307 120.500 0.182 0.000 2.073 251 R HA -0.112 4.232 4.340 0.005 0.000 0.234 251 R C 2.283 178.586 176.300 0.005 0.000 1.134 251 R CA 1.516 57.721 56.100 0.175 0.000 0.952 251 R CB -0.431 29.967 30.300 0.163 0.000 0.850 251 R HN 0.420 nan 8.270 nan 0.000 0.433 252 A N 1.019 123.821 122.820 -0.030 0.000 1.933 252 A HA -0.122 4.201 4.320 0.005 0.000 0.218 252 A C 2.159 179.654 177.584 -0.149 0.000 1.175 252 A CA 1.338 53.331 52.037 -0.074 0.000 0.628 252 A CB -0.427 18.538 19.000 -0.058 0.000 0.814 252 A HN 0.379 nan 8.150 nan 0.000 0.444 253 I N -1.351 119.079 120.570 -0.233 0.000 2.202 253 I HA -0.200 3.973 4.170 0.005 0.000 0.242 253 I C 2.695 178.655 176.117 -0.260 0.000 1.091 253 I CA 1.475 62.534 61.300 -0.401 0.000 1.368 253 I CB -0.298 37.308 38.000 -0.656 0.000 1.058 253 I HN 0.332 nan 8.210 nan 0.000 0.410 254 R N 1.110 121.493 120.500 -0.194 0.000 2.120 254 R HA -0.136 4.207 4.340 0.005 0.000 0.234 254 R C 2.401 178.611 176.300 -0.150 0.000 1.123 254 R CA 1.156 57.152 56.100 -0.173 0.000 0.975 254 R CB -0.073 30.095 30.300 -0.220 0.000 0.866 254 R HN 0.263 nan 8.270 nan 0.000 0.446 255 R N 0.236 120.655 120.500 -0.135 0.000 2.127 255 R HA -0.145 4.198 4.340 0.005 0.000 0.238 255 R C 2.274 178.496 176.300 -0.130 0.000 1.134 255 R CA 1.340 57.372 56.100 -0.114 0.000 0.975 255 R CB -0.376 29.869 30.300 -0.091 0.000 0.865 255 R HN 0.295 nan 8.270 nan 0.000 0.447 256 L N 0.554 121.673 121.223 -0.174 0.000 2.043 256 L HA -0.239 4.104 4.340 0.005 0.000 0.212 256 L C 2.639 179.419 176.870 -0.151 0.000 1.075 256 L CA 1.828 56.534 54.840 -0.223 0.000 0.752 256 L CB -0.646 41.194 42.059 -0.364 0.000 0.891 256 L HN 0.308 nan 8.230 nan 0.000 0.432 257 S N -0.903 114.727 115.700 -0.116 0.000 2.423 257 S HA -0.174 4.299 4.470 0.005 0.000 0.231 257 S C 1.655 176.208 174.600 -0.078 0.000 1.014 257 S CA 0.973 59.124 58.200 -0.082 0.000 0.965 257 S CB -0.339 62.820 63.200 -0.067 0.000 0.785 257 S HN 0.487 nan 8.310 nan 0.000 0.495 258 E N 1.325 121.473 120.200 -0.086 0.000 2.204 258 E HA -0.078 4.275 4.350 0.005 0.000 0.194 258 E C 1.540 178.102 176.600 -0.063 0.000 0.989 258 E CA 1.062 57.418 56.400 -0.073 0.000 0.824 258 E CB -0.132 29.523 29.700 -0.075 0.000 0.756 258 E HN 0.716 nan 8.360 nan 0.000 0.477 259 E N -0.432 119.726 120.200 -0.071 0.000 2.463 259 E HA 0.046 4.400 4.350 0.005 0.000 0.191 259 E C 0.770 177.337 176.600 -0.055 0.000 1.083 259 E CA 0.215 56.579 56.400 -0.059 0.000 0.872 259 E CB 0.422 30.082 29.700 -0.066 0.000 0.966 259 E HN 0.371 nan 8.360 nan 0.000 0.491 260 G N 1.725 110.490 108.800 -0.058 0.000 2.159 260 G HA2 -0.319 3.644 3.960 0.005 0.000 0.256 260 G HA3 -0.319 3.644 3.960 0.005 0.000 0.256 260 G C 0.218 175.074 174.900 -0.074 0.000 0.977 260 G CA 0.286 45.352 45.100 -0.057 0.000 0.652 260 G HN 0.200 nan 8.290 nan 0.000 0.531 261 K N 0.275 120.630 120.400 -0.075 0.000 2.102 261 K HA 0.598 4.921 4.320 0.005 0.000 0.244 261 K C 0.504 177.056 176.600 -0.080 0.000 1.021 261 K CA 0.163 56.403 56.287 -0.077 0.000 0.913 261 K CB 1.058 33.547 32.500 -0.018 0.000 1.062 261 K HN 0.179 nan 8.250 nan 0.000 0.485 262 S N 0.735 116.364 115.700 -0.119 0.000 2.462 262 S HA 0.401 4.875 4.470 0.005 0.000 0.294 262 S C -0.846 173.886 174.600 0.220 0.000 1.144 262 S CA -0.764 57.434 58.200 -0.004 0.000 1.088 262 S CB 0.583 63.713 63.200 -0.118 0.000 1.009 262 S HN 0.274 nan 8.310 nan 0.000 0.484 263 V N 5.544 125.597 119.914 0.231 0.000 2.604 263 V HA 0.643 4.766 4.120 0.005 0.000 0.305 263 V C -0.813 175.473 176.094 0.319 0.000 1.043 263 V CA -0.824 61.676 62.300 0.334 0.000 0.888 263 V CB 1.661 33.608 31.823 0.206 0.000 0.995 263 V HN 0.833 nan 8.190 nan 0.000 0.429 264 L N 5.026 126.501 121.223 0.421 0.000 2.385 264 L HA 0.853 5.196 4.340 0.005 0.000 0.273 264 L C -0.897 176.122 176.870 0.248 0.000 0.990 264 L CA -0.283 54.673 54.840 0.194 0.000 0.821 264 L CB 1.855 43.831 42.059 -0.138 0.000 1.279 264 L HN 0.510 nan 8.230 nan 0.000 0.412 265 V N 5.995 126.001 119.914 0.154 0.000 2.686 265 V HA 0.630 4.753 4.120 0.005 0.000 0.306 265 V C -1.284 174.844 176.094 0.057 0.000 1.065 265 V CA -0.465 61.931 62.300 0.160 0.000 0.894 265 V CB 2.420 34.322 31.823 0.132 0.000 1.004 265 V HN 0.490 nan 8.190 nan 0.000 0.424 266 V N 6.353 126.286 119.914 0.031 0.000 2.407 266 V HA 0.691 4.814 4.120 0.005 0.000 0.278 266 V C -0.156 175.861 176.094 -0.129 0.000 1.037 266 V CA -0.317 61.941 62.300 -0.070 0.000 0.900 266 V CB 1.505 33.280 31.823 -0.080 0.000 0.983 266 V HN 0.888 nan 8.190 nan 0.000 0.459 267 E N 2.225 122.292 120.200 -0.222 0.000 2.331 267 E HA 0.427 4.780 4.350 0.005 0.000 0.275 267 E C -0.256 176.138 176.600 -0.344 0.000 0.895 267 E CA -0.589 55.683 56.400 -0.213 0.000 0.753 267 E CB 1.901 31.549 29.700 -0.086 0.000 1.216 267 E HN 0.647 nan 8.360 nan 0.000 0.434 268 H N 0.092 119.128 119.070 -0.057 0.000 2.648 268 H HA 0.074 4.634 4.556 0.006 0.000 0.265 268 H C -0.188 175.119 175.328 -0.034 0.000 0.961 268 H CA 0.132 56.142 56.048 -0.062 0.000 1.185 268 H CB 0.927 30.657 29.762 -0.054 0.000 1.449 268 H HN 0.317 nan 8.280 nan 0.000 0.523 269 D N 1.324 121.767 120.400 0.072 0.000 2.365 269 D HA 0.028 4.672 4.640 0.005 0.000 0.237 269 D C 1.253 177.587 176.300 0.057 0.000 1.190 269 D CA -0.206 53.836 54.000 0.071 0.000 0.867 269 D CB 0.920 41.759 40.800 0.066 0.000 1.050 269 D HN 0.133 nan 8.370 nan 0.000 0.491 270 L N 3.400 124.664 121.223 0.068 0.000 2.131 270 L HA -0.174 4.170 4.340 0.005 0.000 0.210 270 L C 2.487 179.415 176.870 0.097 0.000 1.092 270 L CA 1.256 56.130 54.840 0.056 0.000 0.759 270 L CB -0.261 41.844 42.059 0.077 0.000 0.903 270 L HN 0.450 nan 8.230 nan 0.000 0.435 271 A N -0.436 122.471 122.820 0.144 0.000 1.898 271 A HA -0.127 4.196 4.320 0.005 0.000 0.216 271 A C 2.334 180.068 177.584 0.250 0.000 1.181 271 A CA 1.642 53.835 52.037 0.260 0.000 0.620 271 A CB -0.718 18.451 19.000 0.282 0.000 0.819 271 A HN 0.175 nan 8.150 nan 0.000 0.442 272 V N -0.263 119.755 119.914 0.174 0.000 2.307 272 V HA -0.213 3.910 4.120 0.005 0.000 0.245 272 V C 2.502 178.670 176.094 0.124 0.000 1.045 272 V CA 1.877 64.269 62.300 0.152 0.000 1.024 272 V CB -0.767 31.113 31.823 0.096 0.000 0.651 272 V HN 0.608 nan 8.190 nan 0.000 0.449 273 L N 0.639 121.903 121.223 0.069 0.000 2.042 273 L HA -0.213 4.130 4.340 0.005 0.000 0.210 273 L C 2.166 179.058 176.870 0.036 0.000 1.076 273 L CA 2.562 57.415 54.840 0.022 0.000 0.749 273 L CB -0.757 41.286 42.059 -0.026 0.000 0.893 273 L HN 0.415 nan 8.230 nan 0.000 0.432 274 D N -1.416 119.026 120.400 0.070 0.000 2.087 274 D HA -0.325 4.318 4.640 0.005 0.000 0.192 274 D C 2.186 178.520 176.300 0.058 0.000 0.993 274 D CA 1.956 55.994 54.000 0.063 0.000 0.828 274 D CB -0.546 40.315 40.800 0.102 0.000 0.968 274 D HN 0.536 nan 8.370 nan 0.000 0.448 275 Y N 0.482 120.759 120.300 -0.038 0.000 2.193 275 Y HA -0.189 4.365 4.550 0.006 0.000 0.285 275 Y C 2.324 178.181 175.900 -0.071 0.000 1.166 275 Y CA 1.460 59.509 58.100 -0.086 0.000 1.181 275 Y CB -0.176 38.236 38.460 -0.081 0.000 0.976 275 Y HN 0.031 nan 8.280 nan 0.000 0.520 276 L N -0.652 120.552 121.223 -0.032 0.000 2.027 276 L HA -0.158 4.185 4.340 0.005 0.000 0.206 276 L C 1.081 177.870 176.870 -0.136 0.000 1.074 276 L CA 0.827 55.598 54.840 -0.115 0.000 0.745 276 L CB -0.464 41.578 42.059 -0.029 0.000 0.898 276 L HN 0.041 nan 8.230 nan 0.000 0.433 277 S N -0.557 115.093 115.700 -0.083 0.000 2.610 277 S HA 0.105 4.578 4.470 0.005 0.000 0.273 277 S C 0.211 174.767 174.600 -0.072 0.000 1.274 277 S CA -0.767 57.396 58.200 -0.062 0.000 1.023 277 S CB 1.452 64.633 63.200 -0.032 0.000 0.962 277 S HN 0.163 nan 8.310 nan 0.000 0.523 278 D N 0.281 120.649 120.400 -0.055 0.000 2.431 278 D HA 0.299 4.942 4.640 0.005 0.000 0.227 278 D C 0.109 176.384 176.300 -0.041 0.000 1.030 278 D CA 0.679 54.648 54.000 -0.052 0.000 0.897 278 D CB 0.562 41.334 40.800 -0.046 0.000 1.058 278 D HN 0.357 nan 8.370 nan 0.000 0.500 279 I N 1.260 121.810 120.570 -0.034 0.000 2.730 279 I HA 0.272 4.445 4.170 0.005 0.000 0.298 279 I C -0.974 175.111 176.117 -0.053 0.000 1.089 279 I CA -0.749 60.520 61.300 -0.051 0.000 1.041 279 I CB 3.117 41.091 38.000 -0.044 0.000 1.235 279 I HN -0.297 nan 8.210 nan 0.000 0.423 280 I N 3.830 124.339 120.570 -0.103 0.000 2.608 280 I HA 0.396 4.569 4.170 0.005 0.000 0.295 280 I C -0.868 175.144 176.117 -0.175 0.000 1.049 280 I CA -0.643 60.611 61.300 -0.077 0.000 1.063 280 I CB 1.892 39.866 38.000 -0.043 0.000 1.248 280 I HN 0.574 nan 8.210 nan 0.000 0.424 281 H N 3.220 122.317 119.070 0.044 0.000 2.529 281 H HA 0.571 5.131 4.556 0.005 0.000 0.348 281 H C -0.577 174.743 175.328 -0.013 0.000 1.079 281 H CA -0.454 55.644 56.048 0.083 0.000 1.198 281 H CB 2.344 32.245 29.762 0.231 0.000 1.521 281 H HN 0.192 nan 8.280 nan 0.000 0.514 282 V N 4.371 124.352 119.914 0.111 0.000 2.481 282 V HA 0.250 4.373 4.120 0.005 0.000 0.286 282 V C -0.329 175.739 176.094 -0.042 0.000 1.042 282 V CA -0.644 61.668 62.300 0.020 0.000 0.928 282 V CB 1.667 33.556 31.823 0.111 0.000 0.986 282 V HN 0.486 nan 8.190 nan 0.000 0.462 283 V N 6.298 126.080 119.914 -0.220 0.000 2.398 283 V HA 0.555 4.678 4.120 0.005 0.000 0.286 283 V C -0.690 175.298 176.094 -0.177 0.000 1.026 283 V CA -0.555 61.518 62.300 -0.377 0.000 0.868 283 V CB 1.134 32.581 31.823 -0.627 0.000 0.982 283 V HN 0.865 nan 8.190 nan 0.000 0.443 284 Y N 2.435 122.579 120.300 -0.259 0.000 2.605 284 Y HA 1.038 5.591 4.550 0.005 0.000 0.343 284 Y C 0.201 176.007 175.900 -0.156 0.000 1.036 284 Y CA -0.522 57.424 58.100 -0.258 0.000 1.065 284 Y CB 1.925 40.191 38.460 -0.324 0.000 1.288 284 Y HN 0.946 nan 8.280 nan 0.000 0.481 285 G N 0.990 109.732 108.800 -0.096 0.000 2.403 285 G HA2 0.304 4.267 3.960 0.005 0.000 0.223 285 G HA3 0.304 4.267 3.960 0.005 0.000 0.223 285 G C -1.877 172.771 174.900 -0.420 0.000 1.287 285 G CA -0.666 44.142 45.100 -0.486 0.000 0.982 285 G HN 0.784 nan 8.290 nan 0.000 0.471 286 E N 1.369 121.146 120.200 -0.705 0.000 2.186 286 E HA 0.635 4.988 4.350 0.005 0.000 0.255 286 E C -2.603 173.947 176.600 -0.083 0.000 0.881 286 E CA -2.062 54.191 56.400 -0.245 0.000 0.752 286 E CB 1.776 31.418 29.700 -0.095 0.000 1.176 286 E HN 0.218 nan 8.360 nan 0.000 0.421 287 P HA 0.001 nan 4.420 nan 0.000 0.257 287 P C 0.658 178.020 177.300 0.103 0.000 1.153 287 P CA 1.782 64.910 63.100 0.047 0.000 0.762 287 P CB 0.548 32.263 31.700 0.024 0.000 0.743 288 G N 1.506 110.404 108.800 0.162 0.000 2.225 288 G HA2 -0.301 3.662 3.960 0.005 0.000 0.254 288 G HA3 -0.301 3.662 3.960 0.005 0.000 0.254 288 G C 0.787 175.932 174.900 0.409 0.000 0.988 288 G CA 0.325 45.552 45.100 0.211 0.000 0.625 288 G HN 0.427 nan 8.290 nan 0.000 0.527 289 V N -0.827 119.323 119.914 0.392 0.000 2.721 289 V HA 0.538 4.661 4.120 0.005 0.000 0.236 289 V C 0.530 176.746 176.094 0.204 0.000 1.116 289 V CA 1.938 64.424 62.300 0.310 0.000 1.148 289 V CB -0.029 31.959 31.823 0.275 0.000 0.886 289 V HN 1.083 nan 8.190 nan 0.000 0.490 290 Y N -1.395 118.914 120.300 0.015 0.000 2.641 290 Y HA 0.802 5.355 4.550 0.006 0.000 0.333 290 Y C -0.636 175.263 175.900 -0.002 0.000 1.174 290 Y CA -0.708 57.181 58.100 -0.352 0.000 1.057 290 Y CB 1.163 39.570 38.460 -0.088 0.000 1.322 290 Y HN 0.096 nan 8.280 nan 0.000 0.457 291 G N 1.856 110.634 108.800 -0.037 0.000 2.667 291 G HA2 0.711 4.675 3.960 0.005 0.000 0.298 291 G HA3 0.711 4.675 3.960 0.005 0.000 0.298 291 G C -2.119 172.856 174.900 0.125 0.000 1.377 291 G CA -1.102 44.042 45.100 0.072 0.000 0.964 291 G HN 0.762 nan 8.290 nan 0.000 0.493 292 I N 0.457 120.920 120.570 -0.177 0.000 2.569 292 I HA 0.364 4.537 4.170 0.005 0.000 0.290 292 I C -1.049 174.877 176.117 -0.319 0.000 1.088 292 I CA -0.618 60.553 61.300 -0.215 0.000 1.047 292 I CB 2.549 40.183 38.000 -0.610 0.000 1.237 292 I HN 0.329 nan 8.210 nan 0.000 0.421 293 F N 3.938 123.843 119.950 -0.074 0.000 2.410 293 F HA 0.282 4.813 4.527 0.006 0.000 0.348 293 F C 1.233 177.131 175.800 0.165 0.000 1.106 293 F CA 0.042 58.057 58.000 0.025 0.000 1.163 293 F CB 1.471 40.457 39.000 -0.022 0.000 1.129 293 F HN 0.528 nan 8.300 nan 0.000 0.516 294 S N 3.135 119.080 115.700 0.408 0.000 2.626 294 S HA 0.219 4.692 4.470 0.005 0.000 0.257 294 S C -0.011 174.842 174.600 0.422 0.000 1.288 294 S CA -1.134 57.320 58.200 0.423 0.000 0.980 294 S CB 0.596 63.978 63.200 0.303 0.000 0.975 294 S HN 0.549 nan 8.310 nan 0.000 0.577 295 Q N 1.530 121.488 119.800 0.264 0.000 2.443 295 Q HA 0.356 4.700 4.340 0.005 0.000 0.232 295 Q C -2.209 173.836 176.000 0.076 0.000 1.026 295 Q CA -1.829 54.094 55.803 0.201 0.000 0.924 295 Q CB -0.108 28.697 28.738 0.111 0.000 1.256 295 Q HN 0.561 nan 8.270 nan 0.000 0.519 296 P HA 0.115 nan 4.420 nan 0.000 0.271 296 P C -0.859 176.327 177.300 -0.190 0.000 1.216 296 P CA 0.160 63.029 63.100 -0.384 0.000 0.776 296 P CB 0.857 32.447 31.700 -0.183 0.000 0.881 297 K N 1.172 121.445 120.400 -0.212 0.000 2.395 297 K HA 0.574 4.897 4.320 0.005 0.000 0.247 297 K C 0.473 177.026 176.600 -0.078 0.000 0.973 297 K CA -0.937 55.293 56.287 -0.095 0.000 0.828 297 K CB 1.970 34.437 32.500 -0.055 0.000 1.272 297 K HN 0.466 nan 8.250 nan 0.000 0.439 298 G N 0.200 108.975 108.800 -0.042 0.000 2.544 298 G HA2 0.006 3.970 3.960 0.005 0.000 0.242 298 G HA3 0.006 3.970 3.960 0.005 0.000 0.242 298 G C 0.710 175.594 174.900 -0.028 0.000 1.247 298 G CA -0.228 44.852 45.100 -0.033 0.000 0.840 298 G HN 0.562 nan 8.290 nan 0.000 0.578 299 T N 0.618 115.156 114.554 -0.028 0.000 2.635 299 T HA -0.211 4.142 4.350 0.005 0.000 0.267 299 T C 2.399 177.098 174.700 -0.002 0.000 1.040 299 T CA 1.569 63.657 62.100 -0.021 0.000 1.156 299 T CB -0.165 68.686 68.868 -0.028 0.000 0.863 299 T HN 0.546 nan 8.240 nan 0.000 0.430 300 R N 0.975 121.475 120.500 0.000 0.000 2.070 300 R HA -0.127 4.216 4.340 0.005 0.000 0.233 300 R C 2.453 178.770 176.300 0.028 0.000 1.137 300 R CA 1.886 57.995 56.100 0.014 0.000 0.945 300 R CB -0.379 29.927 30.300 0.010 0.000 0.845 300 R HN 0.315 nan 8.270 nan 0.000 0.430 301 N N -0.344 118.369 118.700 0.022 0.000 2.149 301 N HA -0.108 4.635 4.740 0.005 0.000 0.188 301 N C 1.678 177.217 175.510 0.048 0.000 1.019 301 N CA 1.903 54.972 53.050 0.031 0.000 0.857 301 N CB -0.501 37.996 38.487 0.017 0.000 0.997 301 N HN 0.340 nan 8.380 nan 0.000 0.426 302 G N 0.330 109.152 108.800 0.037 0.000 2.404 302 G HA2 -0.125 3.838 3.960 0.005 0.000 0.215 302 G HA3 -0.125 3.838 3.960 0.005 0.000 0.215 302 G C 1.606 176.577 174.900 0.118 0.000 1.174 302 G CA 0.699 45.834 45.100 0.058 0.000 0.780 302 G HN 0.369 nan 8.290 nan 0.000 0.537 303 I N 0.949 121.576 120.570 0.095 0.000 2.315 303 I HA -0.122 4.051 4.170 0.005 0.000 0.248 303 I C 2.375 178.609 176.117 0.196 0.000 1.117 303 I CA 0.621 62.005 61.300 0.140 0.000 1.404 303 I CB -0.173 37.871 38.000 0.073 0.000 1.071 303 I HN 0.065 nan 8.210 nan 0.000 0.419 304 N N 0.889 119.667 118.700 0.130 0.000 2.188 304 N HA -0.156 4.587 4.740 0.005 0.000 0.184 304 N C 1.684 177.276 175.510 0.136 0.000 1.018 304 N CA 1.172 54.295 53.050 0.122 0.000 0.858 304 N CB -0.209 38.327 38.487 0.082 0.000 0.989 304 N HN 0.433 nan 8.380 nan 0.000 0.426 305 E N -0.273 120.011 120.200 0.141 0.000 2.150 305 E HA -0.138 4.215 4.350 0.005 0.000 0.193 305 E C 1.532 178.248 176.600 0.193 0.000 0.985 305 E CA 0.437 56.915 56.400 0.130 0.000 0.814 305 E CB -0.166 29.595 29.700 0.102 0.000 0.752 305 E HN 0.268 nan 8.360 nan 0.000 0.466 306 F N 1.588 121.644 119.950 0.177 0.000 2.102 306 F HA -0.170 4.360 4.527 0.005 0.000 0.298 306 F C 1.990 177.925 175.800 0.224 0.000 1.105 306 F CA 1.270 59.456 58.000 0.310 0.000 1.239 306 F CB -0.183 38.935 39.000 0.197 0.000 0.991 306 F HN -0.095 nan 8.300 nan 0.000 0.474 307 L N -0.122 121.209 121.223 0.180 0.000 2.083 307 L HA -0.211 4.132 4.340 0.005 0.000 0.209 307 L C 2.539 179.376 176.870 -0.054 0.000 1.083 307 L CA 1.391 56.286 54.840 0.092 0.000 0.752 307 L CB -0.644 41.551 42.059 0.227 0.000 0.899 307 L HN 0.077 nan 8.230 nan 0.000 0.433 308 R N -0.114 120.361 120.500 -0.041 0.000 2.235 308 R HA -0.019 4.324 4.340 0.005 0.000 0.213 308 R C 1.394 177.534 176.300 -0.266 0.000 1.059 308 R CA 0.684 56.734 56.100 -0.084 0.000 0.997 308 R CB -0.143 30.160 30.300 0.005 0.000 0.884 308 R HN 0.526 nan 8.270 nan 0.000 0.462 309 G N 0.388 108.877 108.800 -0.519 0.000 2.143 309 G HA2 -0.330 3.633 3.960 0.005 0.000 0.248 309 G HA3 -0.330 3.633 3.960 0.005 0.000 0.248 309 G C -0.345 173.985 174.900 -0.950 0.000 0.991 309 G CA 0.480 44.893 45.100 -1.145 0.000 0.689 309 G HN 0.496 nan 8.290 nan 0.000 0.522 310 Y N -0.263 119.709 120.300 -0.546 0.000 2.361 310 Y HA 0.594 5.147 4.550 0.005 0.000 0.328 310 Y C -0.436 175.416 175.900 -0.081 0.000 1.044 310 Y CA -1.371 56.559 58.100 -0.284 0.000 1.085 310 Y CB 1.166 39.503 38.460 -0.205 0.000 1.194 310 Y HN 0.087 nan 8.280 nan 0.000 0.438 311 L N 8.163 129.017 121.223 -0.616 0.000 2.270 311 L HA 0.357 4.700 4.340 0.005 0.000 0.286 311 L C 0.904 177.293 176.870 -0.802 0.000 1.059 311 L CA -0.448 54.105 54.840 -0.479 0.000 0.839 311 L CB 1.027 42.914 42.059 -0.286 0.000 1.221 311 L HN 0.814 nan 8.230 nan 0.000 0.431 312 K N 1.227 121.266 120.400 -0.601 0.000 1.980 312 K HA -0.222 4.102 4.320 0.005 0.000 0.223 312 K C 1.203 177.681 176.600 -0.204 0.000 1.052 312 K CA 2.023 58.097 56.287 -0.354 0.000 0.974 312 K CB -0.018 32.456 32.500 -0.044 0.000 0.734 312 K HN 0.585 nan 8.250 nan 0.000 0.447 313 D N 0.825 121.159 120.400 -0.110 0.000 2.133 313 D HA -0.173 4.470 4.640 0.005 0.000 0.192 313 D C 1.828 178.095 176.300 -0.055 0.000 1.001 313 D CA 1.505 55.475 54.000 -0.050 0.000 0.844 313 D CB -0.289 40.499 40.800 -0.019 0.000 0.944 313 D HN 0.286 nan 8.370 nan 0.000 0.447 314 E N 0.162 120.307 120.200 -0.090 0.000 2.418 314 E HA -0.064 4.290 4.350 0.005 0.000 0.197 314 E C 0.368 176.916 176.600 -0.086 0.000 1.026 314 E CA 0.140 56.507 56.400 -0.055 0.000 0.862 314 E CB -0.287 29.390 29.700 -0.039 0.000 0.799 314 E HN 0.149 nan 8.360 nan 0.000 0.518 315 N N -0.115 118.483 118.700 -0.170 0.000 2.725 315 N HA -0.172 4.571 4.740 0.005 0.000 0.251 315 N C -1.643 173.841 175.510 -0.044 0.000 1.031 315 N CA 0.462 53.460 53.050 -0.087 0.000 0.720 315 N CB -1.094 37.425 38.487 0.054 0.000 0.930 315 N HN -0.023 nan 8.380 nan 0.000 0.543 316 V N 1.051 120.822 119.914 -0.238 0.000 2.444 316 V HA 0.382 4.505 4.120 0.005 0.000 0.294 316 V C 0.676 176.747 176.094 -0.038 0.000 1.022 316 V CA -0.728 61.504 62.300 -0.113 0.000 0.850 316 V CB 1.691 33.353 31.823 -0.268 0.000 0.992 316 V HN 0.291 nan 8.190 nan 0.000 0.426 317 R N 3.850 124.436 120.500 0.144 0.000 2.233 317 R HA 0.343 4.686 4.340 0.005 0.000 0.334 317 R C 0.570 176.858 176.300 -0.019 0.000 1.037 317 R CA -0.444 55.713 56.100 0.096 0.000 0.920 317 R CB 0.350 30.704 30.300 0.090 0.000 1.137 317 R HN 0.780 nan 8.270 nan 0.000 0.492 318 F N 1.356 121.260 119.950 -0.076 0.000 2.743 318 F HA 0.338 4.868 4.527 0.005 0.000 0.297 318 F C 0.384 176.126 175.800 -0.096 0.000 1.131 318 F CA -0.434 57.529 58.000 -0.063 0.000 1.426 318 F CB 0.164 39.127 39.000 -0.061 0.000 1.116 318 F HN 0.158 nan 8.300 nan 0.000 0.583 319 R N 1.890 122.050 120.500 -0.566 0.000 2.621 319 R HA 0.325 4.669 4.340 0.005 0.000 0.292 319 R C -2.136 173.930 176.300 -0.390 0.000 0.969 319 R CA -2.022 53.793 56.100 -0.475 0.000 0.887 319 R CB 1.681 31.543 30.300 -0.730 0.000 1.180 319 R HN -0.196 nan 8.270 nan 0.000 0.450 320 P HA -0.037 nan 4.420 nan 0.000 0.234 320 P C -0.971 176.352 177.300 0.039 0.000 1.167 320 P CA 0.934 64.008 63.100 -0.043 0.000 0.763 320 P CB 0.032 31.788 31.700 0.093 0.000 0.835 321 Y N -2.531 117.696 120.300 -0.122 0.000 2.655 321 Y HA 0.634 5.187 4.550 0.006 0.000 0.336 321 Y C -0.379 175.450 175.900 -0.119 0.000 1.154 321 Y CA -1.883 56.156 58.100 -0.102 0.000 1.055 321 Y CB 0.477 38.898 38.460 -0.065 0.000 1.295 321 Y HN -0.290 nan 8.280 nan 0.000 0.465 322 E N 1.798 122.033 120.200 0.057 0.000 2.250 322 E HA 0.493 4.846 4.350 0.005 0.000 0.269 322 E C -1.018 175.655 176.600 0.122 0.000 1.018 322 E CA -1.013 55.389 56.400 0.002 0.000 0.873 322 E CB 1.928 31.648 29.700 0.032 0.000 1.134 322 E HN 0.396 nan 8.360 nan 0.000 0.403 323 I N 2.423 123.048 120.570 0.092 0.000 2.354 323 I HA 0.271 4.445 4.170 0.005 0.000 0.286 323 I C -0.190 176.084 176.117 0.262 0.000 1.007 323 I CA -0.802 60.599 61.300 0.168 0.000 1.167 323 I CB 0.607 38.677 38.000 0.116 0.000 1.320 323 I HN 0.251 nan 8.210 nan 0.000 0.458 324 K N 5.074 125.635 120.400 0.269 0.000 2.207 324 K HA 0.436 4.759 4.320 0.005 0.000 0.255 324 K C 0.028 176.827 176.600 0.332 0.000 0.941 324 K CA -0.573 55.898 56.287 0.307 0.000 0.825 324 K CB 2.063 34.675 32.500 0.186 0.000 1.119 324 K HN 0.270 nan 8.250 nan 0.000 0.430 325 F N 0.299 120.346 119.950 0.162 0.000 2.727 325 F HA -0.019 4.512 4.527 0.006 0.000 0.302 325 F C 1.074 176.880 175.800 0.010 0.000 1.097 325 F CA -0.162 57.903 58.000 0.109 0.000 1.330 325 F CB 0.073 39.163 39.000 0.149 0.000 1.084 325 F HN 0.338 nan 8.300 nan 0.000 0.578 326 T N -0.370 114.293 114.554 0.182 0.000 2.765 326 T HA 0.171 4.524 4.350 0.005 0.000 0.284 326 T C 0.292 175.004 174.700 0.020 0.000 0.946 326 T CA -0.098 62.058 62.100 0.094 0.000 1.185 326 T CB 0.607 69.522 68.868 0.078 0.000 0.887 326 T HN 0.417 nan 8.240 nan 0.000 0.532 327 K N 1.741 122.143 120.400 0.003 0.000 2.252 327 K HA -0.044 4.279 4.320 0.005 0.000 0.094 327 K C 0.561 177.140 176.600 -0.034 0.000 1.456 327 K CA 0.438 56.701 56.287 -0.040 0.000 0.461 327 K CB -0.863 31.571 32.500 -0.110 0.000 2.785 327 K HN 0.816 nan 8.250 nan 0.000 0.568 328 T N -3.810 110.752 114.554 0.014 0.000 3.085 328 T HA 0.270 4.623 4.350 0.005 0.000 0.264 328 T C 1.121 175.844 174.700 0.039 0.000 1.019 328 T CA 0.439 62.561 62.100 0.038 0.000 0.910 328 T CB 1.111 70.030 68.868 0.085 0.000 1.059 328 T HN 0.245 nan 8.240 nan 0.000 0.542 329 G N 1.456 110.269 108.800 0.022 0.000 2.798 329 G HA2 0.148 4.111 3.960 0.005 0.000 0.200 329 G HA3 0.148 4.111 3.960 0.005 0.000 0.200 329 G C 1.256 176.163 174.900 0.012 0.000 1.092 329 G CA -0.113 45.000 45.100 0.021 0.000 0.800 329 G HN 0.486 nan 8.290 nan 0.000 0.566 330 E N 0.770 120.973 120.200 0.003 0.000 2.204 330 E HA -0.060 4.293 4.350 0.005 0.000 0.195 330 E C 1.931 178.530 176.600 -0.001 0.000 0.990 330 E CA 0.344 56.743 56.400 -0.001 0.000 0.821 330 E CB -0.056 29.640 29.700 -0.008 0.000 0.750 330 E HN 0.270 nan 8.360 nan 0.000 0.477 331 R N 0.521 121.020 120.500 -0.001 0.000 2.346 331 R HA 0.005 4.348 4.340 0.005 0.000 0.208 331 R C 0.851 177.157 176.300 0.011 0.000 1.052 331 R CA 0.124 56.224 56.100 0.001 0.000 1.116 331 R CB 0.300 30.598 30.300 -0.002 0.000 1.003 331 R HN 0.062 nan 8.270 nan 0.000 0.482 332 V N -1.290 118.631 119.914 0.012 0.000 3.368 332 V HA 0.005 4.128 4.120 0.005 0.000 0.255 332 V C 0.676 176.777 176.094 0.011 0.000 1.466 332 V CA -0.035 62.275 62.300 0.016 0.000 1.095 332 V CB 0.753 32.590 31.823 0.023 0.000 0.899 332 V HN 0.196 nan 8.190 nan 0.000 0.440 333 E N 1.868 122.072 120.200 0.007 0.000 1.964 333 E HA 0.466 4.820 4.350 0.005 0.000 0.264 333 E C -0.886 175.715 176.600 0.001 0.000 1.120 333 E CA 0.009 56.411 56.400 0.004 0.000 1.061 333 E CB 0.178 29.879 29.700 0.003 0.000 1.190 333 E HN 0.541 nan 8.360 nan 0.000 0.459 334 I N 2.074 122.645 120.570 0.002 0.000 2.767 334 I HA 0.037 4.210 4.170 0.005 0.000 0.281 334 I C -1.410 174.707 176.117 0.001 0.000 1.532 334 I CA -0.426 60.874 61.300 -0.000 0.000 1.103 334 I CB 1.325 39.324 38.000 -0.002 0.000 1.466 334 I HN 0.170 nan 8.210 nan 0.000 0.421 335 E N 8.030 128.230 120.200 -0.001 0.000 1.932 335 E HA 0.254 4.607 4.350 0.005 0.000 0.275 335 E C -0.651 175.947 176.600 -0.002 0.000 1.159 335 E CA -0.485 55.914 56.400 -0.001 0.000 0.905 335 E CB 0.437 30.136 29.700 -0.002 0.000 1.059 335 E HN 0.418 nan 8.360 nan 0.000 0.400 336 R N 2.309 122.808 120.500 -0.001 0.000 2.441 336 R HA 0.158 4.501 4.340 0.005 0.000 0.284 336 R C 0.474 176.771 176.300 -0.005 0.000 1.070 336 R CA -0.560 55.539 56.100 -0.002 0.000 1.047 336 R CB 0.952 31.252 30.300 0.001 0.000 1.016 336 R HN 0.401 nan 8.270 nan 0.000 0.477 337 E N 1.262 121.457 120.200 -0.009 0.000 2.392 337 E HA 0.059 4.412 4.350 0.005 0.000 0.256 337 E C -0.171 176.419 176.600 -0.017 0.000 1.145 337 E CA 0.148 56.541 56.400 -0.013 0.000 0.929 337 E CB 0.801 30.492 29.700 -0.015 0.000 0.998 337 E HN 0.399 nan 8.360 nan 0.000 0.442 338 T N 2.042 116.584 114.554 -0.021 0.000 2.869 338 T HA 0.088 4.441 4.350 0.005 0.000 0.295 338 T C 1.149 175.820 174.700 -0.048 0.000 0.987 338 T CA -0.349 61.734 62.100 -0.028 0.000 1.109 338 T CB 0.677 69.530 68.868 -0.024 0.000 0.932 338 T HN 0.290 nan 8.240 nan 0.000 0.518 339 L N 5.734 126.915 121.223 -0.070 0.000 2.130 339 L HA 0.377 4.721 4.340 0.005 0.000 0.200 339 L C 0.324 177.085 176.870 -0.183 0.000 1.075 339 L CA 1.318 56.085 54.840 -0.121 0.000 0.768 339 L CB 0.246 42.219 42.059 -0.143 0.000 0.933 339 L HN 0.611 nan 8.230 nan 0.000 0.451 340 V N -4.372 115.425 119.914 -0.195 0.000 3.264 340 V HA 0.694 4.818 4.120 0.005 0.000 0.294 340 V C -0.696 175.390 176.094 -0.014 0.000 1.429 340 V CA -0.063 62.107 62.300 -0.216 0.000 1.053 340 V CB 1.038 32.411 31.823 -0.750 0.000 1.128 340 V HN 0.336 nan 8.190 nan 0.000 0.452 341 T N -0.248 114.384 114.554 0.130 0.000 2.930 341 T HA 0.916 5.269 4.350 0.005 0.000 0.290 341 T C -1.030 173.904 174.700 0.390 0.000 1.052 341 T CA -0.507 61.674 62.100 0.135 0.000 1.017 341 T CB 1.981 70.867 68.868 0.030 0.000 1.137 341 T HN 2.073 nan 8.240 nan 0.000 0.511 342 Y N -1.095 119.374 120.300 0.283 0.000 2.492 342 Y HA 0.823 5.376 4.550 0.004 0.000 0.346 342 Y C -3.160 172.821 175.900 0.135 0.000 0.997 342 Y CA -2.871 55.377 58.100 0.247 0.000 1.025 342 Y CB 1.056 39.689 38.460 0.288 0.000 1.263 342 Y HN 0.562 nan 8.280 nan 0.000 0.454 343 P HA 0.261 nan 4.420 nan 0.000 0.306 343 P C -0.806 176.581 177.300 0.145 0.000 1.309 343 P CA -0.777 62.379 63.100 0.093 0.000 0.759 343 P CB 1.319 33.058 31.700 0.065 0.000 1.314 344 R N 0.309 120.853 120.500 0.073 0.000 2.538 344 R HA 0.215 4.558 4.340 0.005 0.000 0.282 344 R C -0.691 175.653 176.300 0.073 0.000 1.009 344 R CA 0.244 56.385 56.100 0.067 0.000 1.063 344 R CB -0.573 29.739 30.300 0.020 0.000 0.945 344 R HN 0.395 nan 8.270 nan 0.000 0.414 345 L N 4.234 125.507 121.223 0.084 0.000 2.370 345 L HA 0.591 4.934 4.340 0.005 0.000 0.266 345 L C -0.913 175.970 176.870 0.022 0.000 1.002 345 L CA -1.260 53.611 54.840 0.051 0.000 0.818 345 L CB 2.338 44.442 42.059 0.075 0.000 1.325 345 L HN 0.356 nan 8.230 nan 0.000 0.418 346 V N 1.709 121.617 119.914 -0.010 0.000 2.638 346 V HA 0.511 4.634 4.120 0.005 0.000 0.306 346 V C -0.743 175.315 176.094 -0.059 0.000 1.052 346 V CA -0.699 61.580 62.300 -0.035 0.000 0.885 346 V CB 2.227 34.020 31.823 -0.050 0.000 0.999 346 V HN 0.608 nan 8.190 nan 0.000 0.424 347 K N 2.583 122.936 120.400 -0.078 0.000 2.502 347 K HA 0.600 4.923 4.320 0.005 0.000 0.254 347 K C -1.403 175.068 176.600 -0.215 0.000 0.947 347 K CA -0.324 55.865 56.287 -0.164 0.000 0.834 347 K CB 1.440 33.839 32.500 -0.168 0.000 1.112 347 K HN 0.627 nan 8.250 nan 0.000 0.427 348 D N 2.642 122.906 120.400 -0.226 0.000 2.193 348 D HA 0.268 4.911 4.640 0.005 0.000 0.244 348 D C -1.079 175.149 176.300 -0.120 0.000 1.064 348 D CA 0.105 54.026 54.000 -0.131 0.000 0.845 348 D CB 0.591 41.355 40.800 -0.060 0.000 1.148 348 D HN 0.446 nan 8.370 nan 0.000 0.464 349 Y N 2.002 122.427 120.300 0.208 0.000 2.646 349 Y HA 0.404 4.957 4.550 0.004 0.000 0.334 349 Y C 1.299 177.299 175.900 0.167 0.000 1.004 349 Y CA -0.714 57.501 58.100 0.190 0.000 1.301 349 Y CB 1.404 40.004 38.460 0.234 0.000 1.093 349 Y HN 0.675 nan 8.280 nan 0.000 0.530 350 G N 1.544 110.490 108.800 0.243 0.000 2.629 350 G HA2 -0.443 3.520 3.960 0.005 0.000 0.313 350 G HA3 -0.443 3.520 3.960 0.005 0.000 0.313 350 G C 1.378 176.371 174.900 0.154 0.000 1.217 350 G CA 0.922 46.121 45.100 0.166 0.000 0.994 350 G HN 0.799 nan 8.290 nan 0.000 0.549 351 S N -0.247 115.552 115.700 0.163 0.000 2.522 351 S HA 0.355 4.828 4.470 0.005 0.000 0.227 351 S C 0.824 175.541 174.600 0.196 0.000 0.986 351 S CA 1.136 59.424 58.200 0.146 0.000 0.929 351 S CB 0.063 63.340 63.200 0.128 0.000 0.769 351 S HN 1.144 nan 8.310 nan 0.000 0.529 352 F N 3.090 123.121 119.950 0.135 0.000 2.394 352 F HA 0.620 5.150 4.527 0.004 0.000 0.340 352 F C 0.110 175.998 175.800 0.147 0.000 1.105 352 F CA -1.239 56.858 58.000 0.161 0.000 1.124 352 F CB 0.952 40.072 39.000 0.200 0.000 1.145 352 F HN -0.005 nan 8.300 nan 0.000 0.505 353 R N 7.090 127.024 120.500 -0.943 0.000 2.532 353 R HA 0.592 4.935 4.340 0.005 0.000 0.297 353 R C -2.353 173.431 176.300 -0.860 0.000 0.984 353 R CA -0.968 54.718 56.100 -0.690 0.000 0.884 353 R CB 1.533 31.660 30.300 -0.289 0.000 1.182 353 R HN 0.784 nan 8.270 nan 0.000 0.442 354 L N 3.128 124.086 121.223 -0.441 0.000 2.296 354 L HA 0.471 4.814 4.340 0.005 0.000 0.286 354 L C -0.994 175.845 176.870 -0.052 0.000 1.023 354 L CA 0.097 54.874 54.840 -0.104 0.000 0.812 354 L CB 1.683 43.883 42.059 0.235 0.000 1.223 354 L HN 0.685 nan 8.230 nan 0.000 0.421 355 E N 4.355 124.528 120.200 -0.044 0.000 2.145 355 E HA 0.458 4.811 4.350 0.005 0.000 0.270 355 E C -1.298 175.269 176.600 -0.055 0.000 0.906 355 E CA -0.788 55.584 56.400 -0.046 0.000 0.761 355 E CB 2.321 31.982 29.700 -0.065 0.000 1.116 355 E HN 0.417 nan 8.360 nan 0.000 0.408 356 V N 4.212 124.116 119.914 -0.017 0.000 2.370 356 V HA 0.115 4.238 4.120 0.005 0.000 0.283 356 V C 0.221 176.330 176.094 0.026 0.000 1.023 356 V CA -0.790 61.495 62.300 -0.025 0.000 0.857 356 V CB 1.287 33.174 31.823 0.106 0.000 0.985 356 V HN 0.591 nan 8.190 nan 0.000 0.443 357 E N 5.431 125.617 120.200 -0.023 0.000 2.366 357 E HA 0.262 4.615 4.350 0.005 0.000 0.266 357 E C -2.464 174.162 176.600 0.042 0.000 1.051 357 E CA -1.854 54.540 56.400 -0.009 0.000 0.884 357 E CB 0.493 30.158 29.700 -0.057 0.000 1.006 357 E HN 0.395 nan 8.360 nan 0.000 0.417 358 P HA 0.014 nan 4.420 nan 0.000 0.265 358 P C -0.274 176.829 177.300 -0.327 0.000 1.187 358 P CA 0.456 63.473 63.100 -0.138 0.000 0.766 358 P CB 0.543 32.184 31.700 -0.098 0.000 0.820 359 G N 0.872 109.145 108.800 -0.878 0.000 2.708 359 G HA2 0.575 4.538 3.960 0.005 0.000 0.289 359 G HA3 0.575 4.538 3.960 0.005 0.000 0.289 359 G C -1.855 172.644 174.900 -0.667 0.000 1.416 359 G CA -0.464 44.187 45.100 -0.750 0.000 0.829 359 G HN 0.492 nan 8.290 nan 0.000 0.480 360 E N -0.565 119.497 120.200 -0.229 0.000 2.293 360 E HA 0.616 4.970 4.350 0.005 0.000 0.270 360 E C -1.306 175.335 176.600 0.068 0.000 0.879 360 E CA -0.786 55.572 56.400 -0.070 0.000 0.756 360 E CB 2.132 31.800 29.700 -0.054 0.000 1.208 360 E HN 0.350 nan 8.360 nan 0.000 0.428 361 I N 3.929 124.556 120.570 0.095 0.000 2.389 361 I HA 0.330 4.503 4.170 0.005 0.000 0.288 361 I C -0.184 175.943 176.117 0.017 0.000 0.999 361 I CA -1.069 60.289 61.300 0.096 0.000 1.129 361 I CB 1.510 39.575 38.000 0.109 0.000 1.288 361 I HN 0.294 nan 8.210 nan 0.000 0.444 362 K N 5.297 125.710 120.400 0.022 0.000 2.118 362 K HA 0.322 4.645 4.320 0.005 0.000 0.264 362 K C -0.275 176.322 176.600 -0.005 0.000 1.000 362 K CA -0.730 55.559 56.287 0.003 0.000 0.929 362 K CB 1.383 33.890 32.500 0.012 0.000 1.021 362 K HN 0.474 nan 8.250 nan 0.000 0.463 363 K N 0.130 120.521 120.400 -0.015 0.000 2.350 363 K HA 0.122 4.445 4.320 0.005 0.000 0.279 363 K C 0.454 177.056 176.600 0.002 0.000 1.027 363 K CA 0.815 57.094 56.287 -0.013 0.000 0.969 363 K CB 0.197 32.685 32.500 -0.020 0.000 0.954 363 K HN 0.754 nan 8.250 nan 0.000 0.474 364 G N 2.816 111.624 108.800 0.013 0.000 2.198 364 G HA2 -0.289 3.674 3.960 0.005 0.000 0.257 364 G HA3 -0.289 3.674 3.960 0.005 0.000 0.257 364 G C -0.374 174.537 174.900 0.018 0.000 1.042 364 G CA 0.820 45.929 45.100 0.016 0.000 0.791 364 G HN 0.758 nan 8.290 nan 0.000 0.502 365 E N -1.545 118.671 120.200 0.028 0.000 2.378 365 E HA 0.776 5.129 4.350 0.005 0.000 0.265 365 E C -0.893 175.734 176.600 0.044 0.000 0.932 365 E CA -1.290 55.129 56.400 0.031 0.000 0.795 365 E CB 2.476 32.196 29.700 0.034 0.000 1.296 365 E HN 0.314 nan 8.360 nan 0.000 0.438 366 V N 2.178 122.118 119.914 0.043 0.000 2.444 366 V HA 0.369 4.492 4.120 0.005 0.000 0.294 366 V C -0.429 175.701 176.094 0.059 0.000 1.022 366 V CA -0.623 61.708 62.300 0.053 0.000 0.850 366 V CB 1.212 33.058 31.823 0.039 0.000 0.992 366 V HN 0.605 nan 8.190 nan 0.000 0.426 367 I N 4.103 124.721 120.570 0.080 0.000 2.339 367 I HA 0.544 4.717 4.170 0.005 0.000 0.290 367 I C 0.946 177.110 176.117 0.078 0.000 0.994 367 I CA -0.192 61.161 61.300 0.088 0.000 1.191 367 I CB 1.624 39.703 38.000 0.132 0.000 1.343 367 I HN 0.708 nan 8.210 nan 0.000 0.458 368 G N 6.976 115.805 108.800 0.047 0.000 2.420 368 G HA2 0.680 4.643 3.960 0.005 0.000 0.284 368 G HA3 0.680 4.643 3.960 0.005 0.000 0.284 368 G C -0.584 174.327 174.900 0.018 0.000 1.177 368 G CA -0.401 44.708 45.100 0.016 0.000 0.841 368 G HN 0.523 nan 8.290 nan 0.000 0.527 369 I N 1.558 122.121 120.570 -0.012 0.000 2.418 369 I HA 0.391 4.564 4.170 0.005 0.000 0.287 369 I C -0.124 175.912 176.117 -0.136 0.000 1.008 369 I CA -0.953 60.344 61.300 -0.004 0.000 1.104 369 I CB 2.029 40.043 38.000 0.025 0.000 1.264 369 I HN 0.389 nan 8.210 nan 0.000 0.438 370 V N 2.490 122.330 119.914 -0.124 0.000 3.001 370 V HA 1.120 5.243 4.120 0.005 0.000 0.314 370 V C -0.177 175.805 176.094 -0.187 0.000 1.099 370 V CA -0.511 61.630 62.300 -0.265 0.000 0.989 370 V CB 1.650 33.233 31.823 -0.401 0.000 1.040 370 V HN 0.986 nan 8.190 nan 0.000 0.434 371 G N 1.777 110.438 108.800 -0.232 0.000 2.358 371 G HA2 0.467 4.430 3.960 0.005 0.000 0.303 371 G HA3 0.467 4.430 3.960 0.005 0.000 0.303 371 G C -3.531 171.405 174.900 0.060 0.000 1.537 371 G CA -0.269 44.807 45.100 -0.041 0.000 0.928 371 G HN 0.790 nan 8.290 nan 0.000 0.656 372 P HA 0.166 nan 4.420 nan 0.000 0.271 372 P C -0.353 177.006 177.300 0.099 0.000 1.233 372 P CA -0.334 62.839 63.100 0.121 0.000 0.789 372 P CB 0.739 32.511 31.700 0.120 0.000 0.951 373 N N -0.457 118.275 118.700 0.054 0.000 2.424 373 N HA 0.307 5.051 4.740 0.005 0.000 0.257 373 N C 1.358 176.877 175.510 0.016 0.000 1.250 373 N CA 0.894 53.967 53.050 0.038 0.000 0.946 373 N CB -0.329 38.162 38.487 0.006 0.000 1.175 373 N HN 0.754 nan 8.380 nan 0.000 0.477 374 G N 0.071 108.862 108.800 -0.015 0.000 2.136 374 G HA2 -0.245 3.718 3.960 0.005 0.000 0.242 374 G HA3 -0.245 3.718 3.960 0.005 0.000 0.242 374 G C 0.472 175.346 174.900 -0.043 0.000 0.989 374 G CA 0.290 45.343 45.100 -0.078 0.000 0.682 374 G HN 0.598 nan 8.290 nan 0.000 0.522 375 I N -0.702 119.908 120.570 0.068 0.000 4.139 375 I HA 0.444 4.617 4.170 0.005 0.000 0.335 375 I C 1.682 178.078 176.117 0.465 0.000 1.327 375 I CA 1.149 62.619 61.300 0.283 0.000 1.112 375 I CB 0.316 38.458 38.000 0.235 0.000 1.058 375 I HN 0.918 nan 8.210 nan 0.000 0.396 376 G N 1.363 110.310 108.800 0.246 0.000 2.159 376 G HA2 -0.231 3.732 3.960 0.005 0.000 0.170 376 G HA3 -0.231 3.732 3.960 0.005 0.000 0.170 376 G C 0.828 175.810 174.900 0.137 0.000 1.007 376 G CA 0.235 45.546 45.100 0.351 0.000 0.672 376 G HN 0.319 nan 8.290 nan 0.000 0.507 377 K N -0.134 120.071 120.400 -0.325 0.000 2.002 377 K HA -0.055 4.268 4.320 0.005 0.000 0.209 377 K C 2.501 179.026 176.600 -0.125 0.000 1.048 377 K CA 1.841 57.730 56.287 -0.663 0.000 0.930 377 K CB -0.360 31.730 32.500 -0.684 0.000 0.714 377 K HN 0.277 nan 8.250 nan 0.000 0.438 378 T N 0.928 115.457 114.554 -0.041 0.000 2.788 378 T HA -0.116 4.238 4.350 0.005 0.000 0.268 378 T C 1.927 176.690 174.700 0.105 0.000 1.044 378 T CA 1.724 63.851 62.100 0.045 0.000 1.139 378 T CB -0.341 68.567 68.868 0.067 0.000 0.867 378 T HN 0.289 nan 8.240 nan 0.000 0.454 379 T N 1.793 116.451 114.554 0.173 0.000 2.720 379 T HA -0.080 4.273 4.350 0.005 0.000 0.268 379 T C 1.525 176.344 174.700 0.198 0.000 1.037 379 T CA 1.076 63.320 62.100 0.240 0.000 1.144 379 T CB -0.479 68.616 68.868 0.377 0.000 0.864 379 T HN 0.393 nan 8.240 nan 0.000 0.444 380 F N 1.880 121.900 119.950 0.115 0.000 2.102 380 F HA -0.094 4.439 4.527 0.010 0.000 0.298 380 F C 2.217 178.004 175.800 -0.022 0.000 1.105 380 F CA 0.689 58.744 58.000 0.091 0.000 1.239 380 F CB -0.708 38.472 39.000 0.300 0.000 0.991 380 F HN -0.087 nan 8.300 nan 0.000 0.474 381 V N 0.707 120.550 119.914 -0.118 0.000 2.343 381 V HA -0.250 3.874 4.120 0.005 0.000 0.247 381 V C 1.646 177.492 176.094 -0.414 0.000 1.051 381 V CA 1.520 63.648 62.300 -0.287 0.000 1.036 381 V CB -0.732 31.042 31.823 -0.082 0.000 0.654 381 V HN 0.160 nan 8.190 nan 0.000 0.451 385 A N -0.027 122.567 122.820 -0.377 0.000 2.168 385 A HA 0.460 4.784 4.320 0.005 0.000 0.215 385 A C 1.703 179.159 177.584 -0.214 0.000 1.152 385 A CA 1.335 53.168 52.037 -0.340 0.000 0.716 385 A CB -0.679 17.884 19.000 -0.728 0.000 0.794 385 A HN 1.136 nan 8.150 nan 0.000 0.465 386 G N -1.491 107.176 108.800 -0.222 0.000 2.143 386 G HA2 -0.263 3.700 3.960 0.005 0.000 0.249 386 G HA3 -0.263 3.700 3.960 0.005 0.000 0.249 386 G C 0.965 175.804 174.900 -0.102 0.000 0.981 386 G CA 0.940 45.950 45.100 -0.151 0.000 0.665 386 G HN 1.513 nan 8.290 nan 0.000 0.528 387 V N -3.056 116.789 119.914 -0.114 0.000 3.354 387 V HA 0.630 4.753 4.120 0.005 0.000 0.258 387 V C 0.567 176.652 176.094 -0.016 0.000 1.159 387 V CA 1.479 63.757 62.300 -0.037 0.000 1.125 387 V CB 0.641 32.469 31.823 0.009 0.000 0.774 387 V HN 0.390 nan 8.190 nan 0.000 0.464 388 E N 0.202 120.374 120.200 -0.048 0.000 2.293 388 E HA 0.479 4.832 4.350 0.005 0.000 0.270 388 E C -0.952 175.616 176.600 -0.053 0.000 0.879 388 E CA -0.521 55.874 56.400 -0.008 0.000 0.756 388 E CB 2.168 31.891 29.700 0.039 0.000 1.208 388 E HN 0.444 nan 8.360 nan 0.000 0.428 389 E N 3.532 123.711 120.200 -0.036 0.000 2.191 389 E HA 0.403 4.756 4.350 0.005 0.000 0.278 389 E C -2.225 174.333 176.600 -0.071 0.000 0.972 389 E CA -2.520 53.843 56.400 -0.062 0.000 0.804 389 E CB 1.139 30.815 29.700 -0.041 0.000 1.110 389 E HN 0.302 nan 8.360 nan 0.000 0.394 390 P HA 0.043 nan 4.420 nan 0.000 0.272 390 P C 0.033 177.290 177.300 -0.071 0.000 1.223 390 P CA -0.117 62.935 63.100 -0.080 0.000 0.784 390 P CB 0.862 32.517 31.700 -0.076 0.000 0.923 391 T N -0.207 114.300 114.554 -0.078 0.000 2.851 391 T HA -0.016 4.338 4.350 0.005 0.000 0.262 391 T C 0.283 174.955 174.700 -0.048 0.000 1.043 391 T CA 1.233 63.294 62.100 -0.066 0.000 1.140 391 T CB -0.124 68.697 68.868 -0.079 0.000 0.872 391 T HN 0.504 nan 8.240 nan 0.000 0.446 392 E N -0.525 119.648 120.200 -0.046 0.000 2.317 392 E HA 0.545 4.898 4.350 0.005 0.000 0.270 392 E C -0.366 176.217 176.600 -0.028 0.000 0.885 392 E CA -0.815 55.565 56.400 -0.034 0.000 0.760 392 E CB 2.397 32.079 29.700 -0.031 0.000 1.227 392 E HN 0.343 nan 8.360 nan 0.000 0.434 393 G N 1.829 110.615 108.800 -0.023 0.000 2.663 393 G HA2 -0.126 3.838 3.960 0.005 0.000 0.686 393 G HA3 -0.126 3.838 3.960 0.005 0.000 0.686 393 G C -1.181 173.698 174.900 -0.034 0.000 1.246 393 G CA -0.690 44.401 45.100 -0.016 0.000 0.795 393 G HN 0.436 nan 8.290 nan 0.000 0.627 394 K N 0.290 120.669 120.400 -0.034 0.000 2.535 394 K HA 0.632 4.956 4.320 0.005 0.000 0.250 394 K C -0.150 176.395 176.600 -0.091 0.000 0.948 394 K CA -1.026 55.222 56.287 -0.064 0.000 0.796 394 K CB 1.215 33.688 32.500 -0.044 0.000 1.216 394 K HN 0.539 nan 8.250 nan 0.000 0.432 395 I N 3.227 123.682 120.570 -0.190 0.000 2.395 395 I HA 0.163 4.336 4.170 0.005 0.000 0.289 395 I C -0.180 175.785 176.117 -0.253 0.000 1.023 395 I CA -0.155 60.936 61.300 -0.348 0.000 1.350 395 I CB 1.362 38.939 38.000 -0.705 0.000 1.409 395 I HN 0.544 nan 8.210 nan 0.000 0.507 396 E N 6.116 126.250 120.200 -0.110 0.000 2.683 396 E HA 0.251 4.604 4.350 0.005 0.000 0.224 396 E C -1.478 175.298 176.600 0.294 0.000 1.046 396 E CA -0.450 55.983 56.400 0.055 0.000 0.811 396 E CB 0.763 30.509 29.700 0.076 0.000 1.296 396 E HN 0.353 nan 8.360 nan 0.000 0.421 397 W N 0.510 121.814 121.300 0.006 0.000 2.719 397 W HA 0.401 5.058 4.660 -0.006 0.000 0.352 397 W C -0.119 176.397 176.519 -0.005 0.000 1.085 397 W CA -1.060 56.287 57.345 0.004 0.000 1.187 397 W CB 1.080 30.538 29.460 -0.003 0.000 1.417 397 W HN 0.154 nan 8.180 nan 0.000 0.557 398 D N 2.411 122.948 120.400 0.229 0.000 2.749 398 D HA 0.364 5.007 4.640 0.005 0.000 0.338 398 D C -0.556 175.790 176.300 0.077 0.000 1.236 398 D CA 0.122 54.193 54.000 0.118 0.000 0.845 398 D CB 0.164 41.007 40.800 0.071 0.000 1.080 398 D HN 0.016 nan 8.370 nan 0.000 0.497 399 L N 0.160 121.450 121.223 0.112 0.000 2.341 399 L HA 0.555 4.898 4.340 0.005 0.000 0.267 399 L C 0.546 177.442 176.870 0.044 0.000 1.009 399 L CA -0.968 53.891 54.840 0.032 0.000 0.819 399 L CB 2.218 44.248 42.059 -0.048 0.000 1.323 399 L HN -0.030 nan 8.230 nan 0.000 0.425 400 T N -0.746 113.802 114.554 -0.010 0.000 2.837 400 T HA 0.699 5.052 4.350 0.005 0.000 0.285 400 T C -0.402 174.257 174.700 -0.068 0.000 0.984 400 T CA -0.669 61.415 62.100 -0.026 0.000 1.049 400 T CB 1.698 70.539 68.868 -0.045 0.000 0.947 400 T HN 0.225 nan 8.240 nan 0.000 0.472 401 V N 1.648 121.528 119.914 -0.057 0.000 2.680 401 V HA 0.803 4.926 4.120 0.005 0.000 0.309 401 V C 0.130 176.160 176.094 -0.106 0.000 1.052 401 V CA -1.154 61.094 62.300 -0.086 0.000 0.908 401 V CB 1.673 33.492 31.823 -0.006 0.000 1.001 401 V HN 1.308 nan 8.190 nan 0.000 0.431 402 A N 3.850 126.557 122.820 -0.188 0.000 2.330 402 A HA 0.817 5.140 4.320 0.005 0.000 0.327 402 A C -1.368 176.269 177.584 0.089 0.000 1.155 402 A CA -0.541 51.437 52.037 -0.098 0.000 0.803 402 A CB 0.916 19.767 19.000 -0.248 0.000 1.208 402 A HN 1.010 nan 8.150 nan 0.000 0.477 403 Y N 2.579 122.865 120.300 -0.023 0.000 2.373 403 Y HA 0.536 5.087 4.550 0.002 0.000 0.336 403 Y C -0.413 175.496 175.900 0.016 0.000 0.979 403 Y CA -0.980 57.121 58.100 0.001 0.000 1.080 403 Y CB 1.346 39.799 38.460 -0.011 0.000 1.190 403 Y HN 0.525 nan 8.280 nan 0.000 0.446 404 K N 9.524 129.884 120.400 -0.067 0.000 2.347 404 K HA 0.374 4.697 4.320 0.005 0.000 0.262 404 K C -3.004 173.356 176.600 -0.400 0.000 1.052 404 K CA -2.375 53.784 56.287 -0.213 0.000 0.946 404 K CB 1.093 33.569 32.500 -0.039 0.000 1.220 404 K HN 0.446 nan 8.250 nan 0.000 0.450 405 P HA 0.041 nan 4.420 nan 0.000 0.272 405 P C 0.533 177.693 177.300 -0.233 0.000 1.223 405 P CA -0.039 62.735 63.100 -0.542 0.000 0.784 405 P CB 0.947 32.331 31.700 -0.527 0.000 0.923 406 Q N 1.547 121.217 119.800 -0.217 0.000 2.084 406 Q HA -0.143 4.200 4.340 0.005 0.000 0.202 406 Q C -0.278 175.459 176.000 -0.438 0.000 0.978 406 Q CA 1.534 57.099 55.803 -0.396 0.000 0.844 406 Q CB -0.189 28.134 28.738 -0.691 0.000 0.898 406 Q HN 0.506 nan 8.270 nan 0.000 0.426 407 Y N 0.253 120.573 120.300 0.032 0.000 2.334 407 Y HA 0.438 4.991 4.550 0.005 0.000 0.336 407 Y C -0.830 175.073 175.900 0.004 0.000 0.960 407 Y CA -1.207 56.922 58.100 0.049 0.000 1.164 407 Y CB 0.981 39.471 38.460 0.052 0.000 1.155 407 Y HN -0.036 nan 8.280 nan 0.000 0.478 408 I N 4.005 124.646 120.570 0.117 0.000 2.412 408 I HA 0.390 4.564 4.170 0.005 0.000 0.296 408 I C -0.275 175.866 176.117 0.041 0.000 0.987 408 I CA -0.956 60.368 61.300 0.039 0.000 1.180 408 I CB 1.318 39.313 38.000 -0.008 0.000 1.340 408 I HN 0.349 nan 8.210 nan 0.000 0.455 409 K N 4.809 125.226 120.400 0.028 0.000 2.483 409 K HA 0.658 4.982 4.320 0.005 0.000 0.256 409 K C -0.913 175.698 176.600 0.019 0.000 0.961 409 K CA -0.593 55.708 56.287 0.023 0.000 0.873 409 K CB 1.745 34.261 32.500 0.027 0.000 1.107 409 K HN 0.760 nan 8.250 nan 0.000 0.432 410 A N 3.429 126.258 122.820 0.015 0.000 2.492 410 A HA 0.151 4.474 4.320 0.005 0.000 0.254 410 A C -0.137 177.475 177.584 0.047 0.000 1.091 410 A CA 0.300 52.356 52.037 0.032 0.000 0.768 410 A CB 0.063 19.080 19.000 0.028 0.000 1.028 410 A HN 0.647 nan 8.150 nan 0.000 0.498 411 D N 1.370 121.816 120.400 0.078 0.000 2.934 411 D HA 0.279 4.923 4.640 0.005 0.000 0.249 411 D C -1.838 174.548 176.300 0.143 0.000 1.293 411 D CA 0.000 54.046 54.000 0.077 0.000 0.812 411 D CB -0.052 40.779 40.800 0.052 0.000 1.439 411 D HN 0.426 nan 8.370 nan 0.000 0.555 412 Y N 1.068 121.366 120.300 -0.002 0.000 2.323 412 Y HA 0.302 4.854 4.550 0.004 0.000 0.322 412 Y C -1.070 174.831 175.900 0.002 0.000 1.133 412 Y CA -0.698 57.401 58.100 -0.001 0.000 1.093 412 Y CB 1.453 39.911 38.460 -0.002 0.000 1.203 412 Y HN -0.103 nan 8.280 nan 0.000 0.427 413 E N 4.589 124.528 120.200 -0.435 0.000 1.893 413 E HA 0.525 4.879 4.350 0.005 0.000 0.269 413 E C -0.083 176.266 176.600 -0.418 0.000 1.129 413 E CA 0.264 56.486 56.400 -0.297 0.000 0.904 413 E CB 0.523 30.091 29.700 -0.220 0.000 1.077 413 E HN 0.909 nan 8.360 nan 0.000 0.407 414 G N 1.075 109.799 108.800 -0.126 0.000 2.328 414 G HA2 0.144 4.108 3.960 0.005 0.000 0.295 414 G HA3 0.144 4.108 3.960 0.005 0.000 0.295 414 G C -0.339 174.718 174.900 0.263 0.000 1.413 414 G CA -0.425 44.716 45.100 0.068 0.000 0.817 414 G HN 0.274 nan 8.290 nan 0.000 0.546 415 T N -1.801 112.895 114.554 0.237 0.000 2.816 415 T HA 0.485 4.838 4.350 0.005 0.000 0.282 415 T C 1.579 176.390 174.700 0.185 0.000 0.993 415 T CA 0.221 62.438 62.100 0.195 0.000 0.994 415 T CB 1.463 70.434 68.868 0.172 0.000 1.025 415 T HN 0.819 nan 8.240 nan 0.000 0.529 416 V N 0.840 120.846 119.914 0.154 0.000 2.332 416 V HA -0.144 3.980 4.120 0.005 0.000 0.248 416 V C 2.126 178.256 176.094 0.061 0.000 1.055 416 V CA 2.043 64.409 62.300 0.110 0.000 1.038 416 V CB -1.320 30.612 31.823 0.181 0.000 0.651 416 V HN 0.926 nan 8.190 nan 0.000 0.450 417 Y N 1.178 121.462 120.300 -0.027 0.000 2.165 417 Y HA -0.267 4.288 4.550 0.009 0.000 0.286 417 Y C 2.546 178.344 175.900 -0.170 0.000 1.155 417 Y CA 2.233 60.160 58.100 -0.289 0.000 1.164 417 Y CB -0.119 38.099 38.460 -0.403 0.000 0.978 417 Y HN 0.376 nan 8.280 nan 0.000 0.513 418 E N -0.199 120.007 120.200 0.010 0.000 2.051 418 E HA -0.239 4.114 4.350 0.005 0.000 0.192 418 E C 2.061 178.599 176.600 -0.102 0.000 0.991 418 E CA 1.308 57.716 56.400 0.014 0.000 0.799 418 E CB -0.392 29.433 29.700 0.209 0.000 0.748 418 E HN 0.453 nan 8.360 nan 0.000 0.449 419 L N 1.106 122.214 121.223 -0.193 0.000 1.989 419 L HA -0.192 4.151 4.340 0.005 0.000 0.211 419 L C 2.111 178.783 176.870 -0.331 0.000 1.071 419 L CA 1.687 56.224 54.840 -0.505 0.000 0.749 419 L CB -0.307 41.328 42.059 -0.707 0.000 0.890 419 L HN 0.095 nan 8.230 nan 0.000 0.431 420 L N -0.681 120.370 121.223 -0.287 0.000 2.109 420 L HA -0.117 4.227 4.340 0.005 0.000 0.207 420 L C 2.629 179.311 176.870 -0.315 0.000 1.086 420 L CA 1.196 55.887 54.840 -0.248 0.000 0.760 420 L CB -0.912 41.050 42.059 -0.163 0.000 0.910 420 L HN 0.503 nan 8.230 nan 0.000 0.437 421 S N -0.340 115.060 115.700 -0.499 0.000 2.423 421 S HA -0.150 4.323 4.470 0.005 0.000 0.231 421 S C 1.836 176.283 174.600 -0.256 0.000 1.014 421 S CA 0.705 58.615 58.200 -0.484 0.000 0.965 421 S CB -0.243 62.493 63.200 -0.774 0.000 0.785 421 S HN 0.394 nan 8.310 nan 0.000 0.495 422 K N 0.467 120.745 120.400 -0.203 0.000 2.366 422 K HA 0.270 4.593 4.320 0.005 0.000 0.198 422 K C 1.659 178.199 176.600 -0.100 0.000 1.044 422 K CA 0.673 56.893 56.287 -0.113 0.000 0.973 422 K CB -0.181 32.283 32.500 -0.059 0.000 0.767 422 K HN 0.448 nan 8.250 nan 0.000 0.475 423 I N 0.219 120.713 120.570 -0.126 0.000 2.270 423 I HA -0.104 4.069 4.170 0.005 0.000 0.239 423 I C 0.528 176.592 176.117 -0.089 0.000 1.080 423 I CA 0.814 62.058 61.300 -0.094 0.000 1.383 423 I CB 0.403 38.346 38.000 -0.095 0.000 1.097 423 I HN 0.023 nan 8.210 nan 0.000 0.420 424 D N -0.222 120.107 120.400 -0.118 0.000 2.351 424 D HA 0.279 4.923 4.640 0.005 0.000 0.235 424 D C 0.401 176.615 176.300 -0.142 0.000 1.331 424 D CA -0.055 53.873 54.000 -0.119 0.000 0.959 424 D CB 1.387 42.109 40.800 -0.130 0.000 1.432 424 D HN 0.134 nan 8.370 nan 0.000 0.544 425 A N 1.895 124.640 122.820 -0.125 0.000 1.972 425 A HA -0.139 4.184 4.320 0.005 0.000 0.219 425 A C 2.099 179.636 177.584 -0.077 0.000 1.169 425 A CA 2.024 53.990 52.037 -0.118 0.000 0.635 425 A CB -0.284 18.663 19.000 -0.088 0.000 0.810 425 A HN 0.554 nan 8.150 nan 0.000 0.446 426 S N -0.040 115.617 115.700 -0.072 0.000 2.399 426 S HA -0.180 4.293 4.470 0.005 0.000 0.231 426 S C 1.815 176.369 174.600 -0.077 0.000 1.022 426 S CA 1.535 59.705 58.200 -0.051 0.000 0.983 426 S CB -0.338 62.838 63.200 -0.041 0.000 0.803 426 S HN 0.613 nan 8.310 nan 0.000 0.480 427 K N 0.842 121.134 120.400 -0.180 0.000 2.155 427 K HA 0.208 4.531 4.320 0.005 0.000 0.203 427 K C 2.049 178.567 176.600 -0.137 0.000 1.052 427 K CA 1.010 57.087 56.287 -0.349 0.000 0.948 427 K CB -0.363 31.676 32.500 -0.767 0.000 0.728 427 K HN 0.366 nan 8.250 nan 0.000 0.448 428 L N 0.762 121.944 121.223 -0.069 0.000 2.201 428 L HA -0.172 4.171 4.340 0.005 0.000 0.212 428 L C 0.918 177.854 176.870 0.110 0.000 1.105 428 L CA 1.214 56.084 54.840 0.050 0.000 0.775 428 L CB -0.332 41.730 42.059 0.005 0.000 0.913 428 L HN 0.223 nan 8.230 nan 0.000 0.440 429 N N -1.086 117.656 118.700 0.071 0.000 2.322 429 N HA -0.027 4.716 4.740 0.005 0.000 0.194 429 N C 0.341 175.912 175.510 0.102 0.000 1.126 429 N CA -0.106 52.998 53.050 0.091 0.000 0.845 429 N CB 0.393 38.921 38.487 0.068 0.000 0.976 429 N HN 0.015 nan 8.380 nan 0.000 0.475 430 S N -0.025 115.753 115.700 0.129 0.000 2.513 430 S HA 0.163 4.636 4.470 0.005 0.000 0.276 430 S C 1.098 175.826 174.600 0.214 0.000 1.254 430 S CA -0.626 57.691 58.200 0.196 0.000 1.053 430 S CB 0.792 64.183 63.200 0.317 0.000 0.958 430 S HN 0.190 nan 8.310 nan 0.000 0.491 431 N N 3.530 122.333 118.700 0.172 0.000 2.166 431 N HA -0.115 4.628 4.740 0.005 0.000 0.186 431 N C 1.240 176.829 175.510 0.131 0.000 1.019 431 N CA 1.732 54.858 53.050 0.127 0.000 0.856 431 N CB -0.364 38.182 38.487 0.098 0.000 0.993 431 N HN 0.756 nan 8.380 nan 0.000 0.426 432 F N -0.126 119.856 119.950 0.053 0.000 2.113 432 F HA -0.120 4.409 4.527 0.004 0.000 0.297 432 F C 1.579 177.329 175.800 -0.083 0.000 1.103 432 F CA 1.404 59.378 58.000 -0.042 0.000 1.248 432 F CB -0.618 38.330 39.000 -0.087 0.000 0.999 432 F HN 0.095 nan 8.300 nan 0.000 0.475 433 Y N 0.554 120.859 120.300 0.008 0.000 2.293 433 Y HA -0.143 4.412 4.550 0.007 0.000 0.291 433 Y C 2.389 178.222 175.900 -0.112 0.000 1.137 433 Y CA 1.625 59.675 58.100 -0.084 0.000 1.202 433 Y CB -0.435 38.065 38.460 0.068 0.000 0.990 433 Y HN 0.010 nan 8.280 nan 0.000 0.537 434 K N -0.691 119.758 120.400 0.083 0.000 2.057 434 K HA -0.112 4.211 4.320 0.005 0.000 0.206 434 K C 2.011 178.569 176.600 -0.069 0.000 1.050 434 K CA 1.844 58.150 56.287 0.032 0.000 0.935 434 K CB -0.318 32.218 32.500 0.060 0.000 0.715 434 K HN 0.177 nan 8.250 nan 0.000 0.439 435 T N 1.280 115.753 114.554 -0.135 0.000 2.777 435 T HA -0.071 4.283 4.350 0.005 0.000 0.266 435 T C 1.400 175.938 174.700 -0.271 0.000 1.040 435 T CA 1.149 63.135 62.100 -0.190 0.000 1.141 435 T CB -0.012 68.740 68.868 -0.193 0.000 0.868 435 T HN 0.172 nan 8.240 nan 0.000 0.444 436 E N -0.098 119.836 120.200 -0.444 0.000 2.447 436 E HA 0.235 4.588 4.350 0.005 0.000 0.195 436 E C 1.563 177.990 176.600 -0.288 0.000 1.028 436 E CA 0.232 56.368 56.400 -0.440 0.000 0.876 436 E CB 0.347 29.552 29.700 -0.825 0.000 0.885 436 E HN 0.347 nan 8.360 nan 0.000 0.500 437 L N -1.187 119.904 121.223 -0.220 0.000 2.769 437 L HA 0.185 4.528 4.340 0.005 0.000 0.175 437 L C 1.782 178.629 176.870 -0.039 0.000 1.099 437 L CA 0.478 55.261 54.840 -0.095 0.000 0.876 437 L CB -0.457 41.594 42.059 -0.014 0.000 1.498 437 L HN -0.080 nan 8.230 nan 0.000 0.499 438 L N 0.382 121.602 121.223 -0.005 0.000 1.994 438 L HA -0.174 4.169 4.340 0.005 0.000 0.208 438 L C 2.461 179.296 176.870 -0.058 0.000 1.071 438 L CA 1.798 56.633 54.840 -0.009 0.000 0.745 438 L CB -0.694 41.391 42.059 0.043 0.000 0.892 438 L HN 0.240 nan 8.230 nan 0.000 0.431 439 K N -0.309 120.058 120.400 -0.056 0.000 2.001 439 K HA -0.114 4.209 4.320 0.005 0.000 0.208 439 K C -0.139 176.444 176.600 -0.030 0.000 1.048 439 K CA 1.335 57.591 56.287 -0.052 0.000 0.932 439 K CB -1.149 31.327 32.500 -0.041 0.000 0.715 439 K HN 0.266 nan 8.250 nan 0.000 0.437 440 P HA -0.131 nan 4.420 nan 0.000 0.218 440 P C 0.807 178.106 177.300 -0.001 0.000 1.148 440 P CA 1.033 64.137 63.100 0.008 0.000 0.822 440 P CB 0.137 31.833 31.700 -0.006 0.000 0.784 441 L N -1.837 119.373 121.223 -0.021 0.000 2.591 441 L HA 0.319 4.662 4.340 0.005 0.000 0.228 441 L C 1.510 178.367 176.870 -0.022 0.000 1.133 441 L CA 0.956 55.785 54.840 -0.019 0.000 0.880 441 L CB -1.279 40.769 42.059 -0.019 0.000 1.033 441 L HN 0.104 nan 8.230 nan 0.000 0.450 442 G N -0.668 108.113 108.800 -0.032 0.000 2.179 442 G HA2 -0.295 3.668 3.960 0.005 0.000 0.257 442 G HA3 -0.295 3.668 3.960 0.005 0.000 0.257 442 G C 1.068 175.921 174.900 -0.078 0.000 1.010 442 G CA 0.507 45.580 45.100 -0.044 0.000 0.736 442 G HN 0.214 nan 8.290 nan 0.000 0.513 443 I N -0.028 120.482 120.570 -0.100 0.000 2.286 443 I HA -0.040 4.133 4.170 0.005 0.000 0.245 443 I C 2.904 178.792 176.117 -0.381 0.000 1.104 443 I CA 1.100 62.323 61.300 -0.129 0.000 1.397 443 I CB -0.990 36.980 38.000 -0.051 0.000 1.072 443 I HN 0.383 nan 8.210 nan 0.000 0.417 444 I N 1.054 121.301 120.570 -0.540 0.000 2.264 444 I HA -0.292 3.881 4.170 0.005 0.000 0.248 444 I C 1.859 177.693 176.117 -0.470 0.000 1.111 444 I CA 1.343 62.094 61.300 -0.914 0.000 1.382 444 I CB -0.407 37.298 38.000 -0.491 0.000 1.060 444 I HN 0.173 nan 8.210 nan 0.000 0.418 445 D N 0.445 120.712 120.400 -0.221 0.000 2.348 445 D HA -0.022 4.621 4.640 0.005 0.000 0.216 445 D C 1.962 178.241 176.300 -0.035 0.000 0.970 445 D CA 0.993 54.939 54.000 -0.090 0.000 0.889 445 D CB 0.131 40.902 40.800 -0.047 0.000 0.912 445 D HN 0.368 nan 8.370 nan 0.000 0.524 446 L N -0.414 120.785 121.223 -0.040 0.000 2.640 446 L HA 0.042 4.386 4.340 0.005 0.000 0.230 446 L C 1.680 178.653 176.870 0.172 0.000 1.123 446 L CA -0.193 54.677 54.840 0.050 0.000 0.900 446 L CB 0.041 42.125 42.059 0.042 0.000 1.146 446 L HN -0.087 nan 8.230 nan 0.000 0.484 447 Y N 1.331 121.678 120.300 0.079 0.000 2.139 447 Y HA -0.303 4.250 4.550 0.006 0.000 0.282 447 Y C 2.110 178.080 175.900 0.116 0.000 1.179 447 Y CA 1.105 59.284 58.100 0.131 0.000 1.161 447 Y CB -0.515 38.036 38.460 0.152 0.000 0.970 447 Y HN 0.329 nan 8.280 nan 0.000 0.511 448 D N -0.254 120.286 120.400 0.234 0.000 2.349 448 D HA -0.029 4.614 4.640 0.005 0.000 0.224 448 D C 0.579 176.947 176.300 0.112 0.000 1.029 448 D CA 0.262 54.344 54.000 0.137 0.000 0.879 448 D CB 0.059 40.910 40.800 0.085 0.000 0.906 448 D HN 0.121 nan 8.370 nan 0.000 0.528 449 R N 1.606 122.178 120.500 0.120 0.000 2.539 449 R HA 0.170 4.514 4.340 0.005 0.000 0.275 449 R C 0.640 176.999 176.300 0.097 0.000 1.077 449 R CA -0.222 55.932 56.100 0.090 0.000 1.097 449 R CB 0.905 31.250 30.300 0.075 0.000 1.018 449 R HN 0.025 nan 8.270 nan 0.000 0.483 450 E N 1.886 122.132 120.200 0.077 0.000 2.316 450 E HA 0.006 4.359 4.350 0.005 0.000 0.275 450 E C 1.195 177.847 176.600 0.088 0.000 1.029 450 E CA -0.136 56.315 56.400 0.084 0.000 0.871 450 E CB 1.247 30.981 29.700 0.056 0.000 1.022 450 E HN 0.244 nan 8.360 nan 0.000 0.418 451 V N 4.157 124.146 119.914 0.126 0.000 2.332 451 V HA -0.333 3.791 4.120 0.005 0.000 0.248 451 V C 1.587 177.726 176.094 0.075 0.000 1.055 451 V CA 2.063 64.430 62.300 0.110 0.000 1.038 451 V CB -0.520 31.409 31.823 0.176 0.000 0.651 451 V HN 0.662 nan 8.190 nan 0.000 0.450 452 N N -0.212 118.534 118.700 0.075 0.000 2.519 452 N HA -0.138 4.605 4.740 0.005 0.000 0.186 452 N C 1.238 176.762 175.510 0.023 0.000 1.062 452 N CA 0.819 53.895 53.050 0.043 0.000 0.910 452 N CB -0.022 38.485 38.487 0.033 0.000 0.958 452 N HN 0.651 nan 8.380 nan 0.000 0.445 453 E N 0.376 120.591 120.200 0.025 0.000 2.476 453 E HA 0.124 4.477 4.350 0.005 0.000 0.196 453 E C -0.207 176.397 176.600 0.005 0.000 1.029 453 E CA -0.146 56.261 56.400 0.013 0.000 0.896 453 E CB 0.505 30.215 29.700 0.016 0.000 1.012 453 E HN 0.313 nan 8.360 nan 0.000 0.475 454 L N 2.340 123.566 121.223 0.006 0.000 2.426 454 L HA 0.078 4.421 4.340 0.005 0.000 0.271 454 L C 1.025 177.875 176.870 -0.035 0.000 1.169 454 L CA -0.385 54.450 54.840 -0.007 0.000 0.836 454 L CB 0.593 42.650 42.059 -0.003 0.000 1.112 454 L HN 0.092 nan 8.230 nan 0.000 0.465 455 S N 1.425 117.100 115.700 -0.043 0.000 2.634 455 S HA 0.186 4.659 4.470 0.005 0.000 0.261 455 S C 1.282 175.801 174.600 -0.135 0.000 1.271 455 S CA -0.272 57.885 58.200 -0.073 0.000 0.985 455 S CB 1.201 64.371 63.200 -0.050 0.000 0.968 455 S HN 0.772 nan 8.310 nan 0.000 0.568 456 G N 0.396 109.045 108.800 -0.251 0.000 2.446 456 G HA2 -0.042 3.922 3.960 0.005 0.000 0.217 456 G HA3 -0.042 3.922 3.960 0.005 0.000 0.217 456 G C 1.342 176.065 174.900 -0.295 0.000 1.168 456 G CA 0.672 45.463 45.100 -0.515 0.000 0.771 456 G HN 1.000 nan 8.290 nan 0.000 0.551 457 G N 0.244 108.975 108.800 -0.115 0.000 2.421 457 G HA2 -0.038 3.925 3.960 0.005 0.000 0.217 457 G HA3 -0.038 3.925 3.960 0.005 0.000 0.217 457 G C 1.627 176.519 174.900 -0.013 0.000 1.143 457 G CA 1.001 46.105 45.100 0.006 0.000 0.784 457 G HN 0.528 nan 8.290 nan 0.000 0.541 458 E N -0.403 119.778 120.200 -0.031 0.000 2.046 458 E HA -0.043 4.311 4.350 0.005 0.000 0.190 458 E C 2.343 178.932 176.600 -0.019 0.000 0.982 458 E CA 0.528 56.917 56.400 -0.018 0.000 0.800 458 E CB -0.150 29.542 29.700 -0.014 0.000 0.756 458 E HN 0.309 nan 8.360 nan 0.000 0.449 459 L N 1.352 122.551 121.223 -0.040 0.000 2.046 459 L HA -0.229 4.114 4.340 0.005 0.000 0.208 459 L C 2.415 179.270 176.870 -0.026 0.000 1.077 459 L CA 1.783 56.602 54.840 -0.036 0.000 0.747 459 L CB -0.396 41.628 42.059 -0.060 0.000 0.896 459 L HN 0.030 nan 8.230 nan 0.000 0.432 460 Q N -0.226 119.562 119.800 -0.019 0.000 2.061 460 Q HA -0.224 4.119 4.340 0.005 0.000 0.204 460 Q C 2.360 178.362 176.000 0.003 0.000 0.984 460 Q CA 2.018 57.828 55.803 0.011 0.000 0.846 460 Q CB -0.147 28.626 28.738 0.059 0.000 0.902 460 Q HN 0.454 nan 8.270 nan 0.000 0.421 461 R N -0.961 119.540 120.500 0.002 0.000 2.081 461 R HA -0.070 4.273 4.340 0.005 0.000 0.235 461 R C 2.309 178.610 176.300 0.002 0.000 1.131 461 R CA 1.407 57.507 56.100 0.000 0.000 0.960 461 R CB -0.361 29.938 30.300 -0.002 0.000 0.856 461 R HN 0.162 nan 8.270 nan 0.000 0.436 462 V N 0.931 120.846 119.914 0.001 0.000 2.358 462 V HA -0.212 3.912 4.120 0.005 0.000 0.246 462 V C 2.389 178.478 176.094 -0.009 0.000 1.047 462 V CA 1.941 64.243 62.300 0.003 0.000 1.035 462 V CB -0.586 31.239 31.823 0.004 0.000 0.658 462 V HN 0.402 nan 8.190 nan 0.000 0.452 463 A N -0.214 122.595 122.820 -0.018 0.000 1.930 463 A HA -0.119 4.204 4.320 0.005 0.000 0.217 463 A C 2.174 179.751 177.584 -0.012 0.000 1.175 463 A CA 1.574 53.594 52.037 -0.029 0.000 0.627 463 A CB -0.470 18.504 19.000 -0.043 0.000 0.815 463 A HN 0.496 nan 8.150 nan 0.000 0.443 464 I N -0.231 120.339 120.570 -0.001 0.000 2.179 464 I HA -0.289 3.885 4.170 0.005 0.000 0.242 464 I C 2.989 179.125 176.117 0.032 0.000 1.088 464 I CA 1.115 62.424 61.300 0.015 0.000 1.357 464 I CB -0.337 37.667 38.000 0.006 0.000 1.051 464 I HN 0.358 nan 8.210 nan 0.000 0.409 465 A N 0.707 123.543 122.820 0.027 0.000 1.902 465 A HA -0.176 4.147 4.320 0.005 0.000 0.217 465 A C 2.543 180.157 177.584 0.050 0.000 1.181 465 A CA 1.867 53.931 52.037 0.046 0.000 0.623 465 A CB -0.874 18.154 19.000 0.046 0.000 0.818 465 A HN 0.440 nan 8.150 nan 0.000 0.443 466 A N -0.971 121.861 122.820 0.020 0.000 1.908 466 A HA -0.108 4.215 4.320 0.005 0.000 0.218 466 A C 2.307 179.916 177.584 0.040 0.000 1.181 466 A CA 2.375 54.411 52.037 -0.001 0.000 0.627 466 A CB -1.240 17.734 19.000 -0.043 0.000 0.818 466 A HN 0.445 nan 8.150 nan 0.000 0.445 467 T N 0.365 114.958 114.554 0.066 0.000 2.777 467 T HA -0.024 4.329 4.350 0.005 0.000 0.266 467 T C 1.700 176.560 174.700 0.267 0.000 1.040 467 T CA 1.382 63.565 62.100 0.137 0.000 1.141 467 T CB -0.329 68.618 68.868 0.131 0.000 0.868 467 T HN 0.367 nan 8.240 nan 0.000 0.444 468 L N 0.436 121.775 121.223 0.194 0.000 2.376 468 L HA 0.137 4.480 4.340 0.005 0.000 0.219 468 L C 2.021 179.029 176.870 0.230 0.000 1.133 468 L CA 0.573 55.514 54.840 0.168 0.000 0.816 468 L CB -0.416 41.681 42.059 0.064 0.000 0.933 468 L HN 0.245 nan 8.230 nan 0.000 0.449 469 L N -0.867 120.460 121.223 0.172 0.000 2.492 469 L HA 0.032 4.375 4.340 0.005 0.000 0.223 469 L C 1.251 178.171 176.870 0.083 0.000 1.132 469 L CA 0.108 54.996 54.840 0.079 0.000 0.850 469 L CB -0.143 41.914 42.059 -0.003 0.000 0.966 469 L HN 0.174 nan 8.230 nan 0.000 0.454 470 R N 0.396 120.996 120.500 0.167 0.000 2.615 470 R HA 0.112 4.455 4.340 0.005 0.000 0.270 470 R C -0.345 176.062 176.300 0.179 0.000 1.081 470 R CA -0.375 55.795 56.100 0.117 0.000 1.154 470 R CB 0.431 30.768 30.300 0.061 0.000 1.063 470 R HN -0.144 nan 8.270 nan 0.000 0.519 471 D N 0.395 120.840 120.400 0.075 0.000 2.373 471 D HA 0.484 5.127 4.640 0.005 0.000 0.227 471 D C -1.403 174.888 176.300 -0.014 0.000 1.091 471 D CA -0.204 53.848 54.000 0.087 0.000 0.840 471 D CB 1.085 41.913 40.800 0.045 0.000 1.060 471 D HN 0.584 nan 8.370 nan 0.000 0.502 472 A N 3.333 126.114 122.820 -0.065 0.000 2.602 472 A HA 0.408 4.731 4.320 0.005 0.000 0.290 472 A C 0.176 177.671 177.584 -0.148 0.000 1.114 472 A CA -0.653 51.242 52.037 -0.237 0.000 0.683 472 A CB 1.216 19.881 19.000 -0.558 0.000 1.281 472 A HN 0.459 nan 8.150 nan 0.000 0.416 473 D N -0.354 119.966 120.400 -0.132 0.000 2.213 473 D HA 0.107 4.751 4.640 0.005 0.000 0.205 473 D C 0.237 176.511 176.300 -0.044 0.000 0.961 473 D CA 1.511 55.477 54.000 -0.058 0.000 0.853 473 D CB 0.524 41.273 40.800 -0.085 0.000 0.967 473 D HN 0.464 nan 8.370 nan 0.000 0.496 474 I N -0.224 120.259 120.570 -0.144 0.000 2.619 474 I HA 0.245 4.419 4.170 0.005 0.000 0.292 474 I C -1.755 174.258 176.117 -0.174 0.000 1.100 474 I CA -0.840 60.431 61.300 -0.049 0.000 1.043 474 I CB 1.794 39.765 38.000 -0.050 0.000 1.239 474 I HN -0.309 nan 8.210 nan 0.000 0.420 475 Y N 6.806 127.134 120.300 0.047 0.000 2.335 475 Y HA 0.595 5.153 4.550 0.014 0.000 0.338 475 Y C -0.677 175.270 175.900 0.078 0.000 0.977 475 Y CA -0.732 57.409 58.100 0.068 0.000 1.114 475 Y CB 1.670 40.169 38.460 0.065 0.000 1.182 475 Y HN 0.300 nan 8.280 nan 0.000 0.463 476 L N 5.471 126.821 121.223 0.211 0.000 2.325 476 L HA 0.549 4.892 4.340 0.005 0.000 0.281 476 L C -1.268 175.739 176.870 0.228 0.000 1.004 476 L CA -0.746 54.209 54.840 0.190 0.000 0.823 476 L CB 1.237 43.378 42.059 0.136 0.000 1.236 476 L HN 0.440 nan 8.230 nan 0.000 0.415 477 L N 3.247 124.564 121.223 0.157 0.000 2.342 477 L HA 0.389 4.732 4.340 0.005 0.000 0.276 477 L C -0.395 176.514 176.870 0.064 0.000 0.997 477 L CA -0.099 54.803 54.840 0.103 0.000 0.838 477 L CB 1.486 43.587 42.059 0.069 0.000 1.224 477 L HN 0.382 nan 8.230 nan 0.000 0.416 478 D N 4.509 124.942 120.400 0.056 0.000 2.380 478 D HA 0.169 4.812 4.640 0.005 0.000 0.230 478 D C -0.066 176.194 176.300 -0.067 0.000 1.154 478 D CA -0.042 53.959 54.000 0.003 0.000 0.859 478 D CB 0.561 41.394 40.800 0.055 0.000 1.045 478 D HN 0.561 nan 8.370 nan 0.000 0.495 479 E N 2.875 123.023 120.200 -0.087 0.000 2.230 479 E HA -0.171 4.182 4.350 0.005 0.000 0.206 479 E C -1.701 174.869 176.600 -0.050 0.000 1.309 479 E CA 0.015 56.364 56.400 -0.085 0.000 0.697 479 E CB -0.542 29.109 29.700 -0.081 0.000 1.146 479 E HN 0.528 nan 8.360 nan 0.000 0.363 480 P HA -0.182 nan 4.420 nan 0.000 0.226 480 P C 1.345 178.638 177.300 -0.011 0.000 1.153 480 P CA 1.552 64.642 63.100 -0.016 0.000 0.777 480 P CB 0.151 31.843 31.700 -0.012 0.000 0.794 481 S N -0.767 114.920 115.700 -0.020 0.000 2.489 481 S HA 0.164 4.637 4.470 0.005 0.000 0.228 481 S C 1.265 175.839 174.600 -0.044 0.000 0.995 481 S CA 0.018 58.205 58.200 -0.022 0.000 0.934 481 S CB -0.999 62.193 63.200 -0.013 0.000 0.771 481 S HN 0.188 nan 8.310 nan 0.000 0.522 482 A N 0.688 123.474 122.820 -0.058 0.000 2.540 482 A HA 0.436 4.759 4.320 0.005 0.000 0.239 482 A C 0.404 177.936 177.584 -0.088 0.000 1.061 482 A CA 0.112 52.044 52.037 -0.175 0.000 0.758 482 A CB -0.831 18.061 19.000 -0.180 0.000 0.991 482 A HN 0.736 nan 8.150 nan 0.000 0.502 483 Y N -1.444 118.790 120.300 -0.110 0.000 4.929 483 Y HA -0.222 4.331 4.550 0.005 0.000 0.253 483 Y C 0.407 176.232 175.900 -0.125 0.000 0.946 483 Y CA 0.923 58.957 58.100 -0.110 0.000 1.905 483 Y CB -2.354 36.072 38.460 -0.056 0.000 1.400 483 Y HN 0.554 nan 8.280 nan 0.000 0.531 484 L N 1.832 123.037 121.223 -0.031 0.000 2.343 484 L HA 0.401 4.744 4.340 0.005 0.000 0.275 484 L C 0.616 177.347 176.870 -0.233 0.000 1.056 484 L CA -0.805 53.987 54.840 -0.080 0.000 0.804 484 L CB 0.852 42.886 42.059 -0.041 0.000 1.203 484 L HN 0.081 nan 8.230 nan 0.000 0.440 485 D N 0.751 120.982 120.400 -0.282 0.000 2.411 485 D HA 0.050 4.693 4.640 0.005 0.000 0.251 485 D C 0.839 177.067 176.300 -0.120 0.000 1.201 485 D CA -0.617 53.059 54.000 -0.540 0.000 0.996 485 D CB 1.058 41.631 40.800 -0.379 0.000 1.101 485 D HN 0.182 nan 8.370 nan 0.000 0.504 486 V N -0.223 119.789 119.914 0.164 0.000 2.392 486 V HA -0.246 3.877 4.120 0.005 0.000 0.249 486 V C 2.134 178.367 176.094 0.231 0.000 1.059 486 V CA 2.673 65.101 62.300 0.213 0.000 1.051 486 V CB -0.661 31.258 31.823 0.160 0.000 0.658 486 V HN 0.678 nan 8.190 nan 0.000 0.455 487 E N -0.130 120.220 120.200 0.250 0.000 2.072 487 E HA -0.215 4.138 4.350 0.005 0.000 0.190 487 E C 2.200 178.863 176.600 0.105 0.000 0.982 487 E CA 1.688 58.225 56.400 0.228 0.000 0.803 487 E CB -0.337 29.488 29.700 0.209 0.000 0.755 487 E HN 0.766 nan 8.360 nan 0.000 0.453 488 Q N -0.224 119.610 119.800 0.058 0.000 2.124 488 Q HA -0.101 4.242 4.340 0.005 0.000 0.202 488 Q C 2.314 178.316 176.000 0.004 0.000 0.977 488 Q CA 1.403 57.216 55.803 0.017 0.000 0.850 488 Q CB -0.109 28.624 28.738 -0.008 0.000 0.901 488 Q HN 0.180 nan 8.270 nan 0.000 0.429 489 R N 0.340 120.850 120.500 0.016 0.000 2.073 489 R HA -0.122 4.221 4.340 0.005 0.000 0.234 489 R C 2.288 178.574 176.300 -0.024 0.000 1.134 489 R CA 1.207 57.310 56.100 0.005 0.000 0.952 489 R CB -0.392 29.930 30.300 0.038 0.000 0.850 489 R HN 0.239 nan 8.270 nan 0.000 0.433 490 L N 0.114 121.342 121.223 0.008 0.000 2.083 490 L HA -0.154 4.189 4.340 0.005 0.000 0.209 490 L C 2.668 179.448 176.870 -0.149 0.000 1.083 490 L CA 1.163 55.959 54.840 -0.073 0.000 0.752 490 L CB -0.537 41.540 42.059 0.030 0.000 0.899 490 L HN 0.269 nan 8.230 nan 0.000 0.433 491 A N -0.515 122.268 122.820 -0.063 0.000 1.898 491 A HA -0.125 4.198 4.320 0.005 0.000 0.216 491 A C 2.329 179.847 177.584 -0.110 0.000 1.181 491 A CA 1.548 53.549 52.037 -0.061 0.000 0.620 491 A CB -0.703 18.293 19.000 -0.008 0.000 0.819 491 A HN 0.183 nan 8.150 nan 0.000 0.442 492 V N -0.237 119.621 119.914 -0.093 0.000 2.427 492 V HA -0.190 3.933 4.120 0.005 0.000 0.248 492 V C 2.774 178.784 176.094 -0.141 0.000 1.051 492 V CA 2.195 64.439 62.300 -0.092 0.000 1.048 492 V CB -0.633 31.157 31.823 -0.054 0.000 0.666 492 V HN 0.555 nan 8.190 nan 0.000 0.456 493 S N -0.397 115.178 115.700 -0.209 0.000 2.370 493 S HA -0.213 4.260 4.470 0.005 0.000 0.226 493 S C 2.109 176.486 174.600 -0.372 0.000 1.033 493 S CA 1.605 59.629 58.200 -0.293 0.000 1.011 493 S CB -0.278 62.606 63.200 -0.527 0.000 0.852 493 S HN 0.541 nan 8.310 nan 0.000 0.457 494 R N 0.947 121.143 120.500 -0.506 0.000 2.075 494 R HA 0.058 4.402 4.340 0.005 0.000 0.232 494 R C 2.604 178.608 176.300 -0.494 0.000 1.126 494 R CA 1.124 56.897 56.100 -0.545 0.000 0.963 494 R CB -0.461 29.591 30.300 -0.414 0.000 0.858 494 R HN 0.390 nan 8.270 nan 0.000 0.435 495 A N 1.347 124.008 122.820 -0.265 0.000 1.877 495 A HA -0.161 4.162 4.320 0.005 0.000 0.216 495 A C 2.152 179.658 177.584 -0.130 0.000 1.186 495 A CA 1.288 53.221 52.037 -0.172 0.000 0.620 495 A CB -0.525 18.406 19.000 -0.116 0.000 0.822 495 A HN 0.172 nan 8.150 nan 0.000 0.443 496 I N -1.269 119.234 120.570 -0.111 0.000 2.163 496 I HA -0.266 3.907 4.170 0.005 0.000 0.243 496 I C 2.735 178.820 176.117 -0.054 0.000 1.085 496 I CA 1.797 63.054 61.300 -0.071 0.000 1.347 496 I CB -0.237 37.739 38.000 -0.039 0.000 1.044 496 I HN 0.266 nan 8.210 nan 0.000 0.408 497 R N 0.379 120.846 120.500 -0.055 0.000 2.070 497 R HA -0.182 4.161 4.340 0.005 0.000 0.233 497 R C 2.425 178.769 176.300 0.072 0.000 1.137 497 R CA 1.797 57.892 56.100 -0.007 0.000 0.945 497 R CB -0.615 29.696 30.300 0.018 0.000 0.845 497 R HN 0.367 nan 8.270 nan 0.000 0.430 498 H N -0.514 118.580 119.070 0.041 0.000 2.387 498 H HA -0.019 4.540 4.556 0.005 0.000 0.299 498 H C 0.523 175.928 175.328 0.128 0.000 1.090 498 H CA 0.684 56.773 56.048 0.068 0.000 1.332 498 H CB -0.589 29.185 29.762 0.020 0.000 1.386 498 H HN 0.067 nan 8.280 nan 0.000 0.516 502 K N 2.198 122.559 120.400 -0.065 0.000 1.985 502 K HA -0.112 4.212 4.320 0.005 0.000 0.210 502 K C 1.551 178.059 176.600 -0.154 0.000 1.047 502 K CA 2.353 58.505 56.287 -0.226 0.000 0.932 502 K CB -0.148 32.048 32.500 -0.505 0.000 0.716 502 K HN 0.138 nan 8.250 nan 0.000 0.439 503 N N 0.670 119.325 118.700 -0.075 0.000 2.521 503 N HA -0.092 4.652 4.740 0.005 0.000 0.188 503 N C -0.769 174.744 175.510 0.005 0.000 1.146 503 N CA 0.860 53.903 53.050 -0.012 0.000 0.893 503 N CB -0.166 38.352 38.487 0.051 0.000 0.975 503 N HN 0.383 nan 8.380 nan 0.000 0.451 504 E N -1.058 119.135 120.200 -0.011 0.000 2.440 504 E HA -0.228 4.125 4.350 0.005 0.000 0.246 504 E C -0.435 176.183 176.600 0.030 0.000 1.165 504 E CA 0.601 57.002 56.400 0.001 0.000 0.726 504 E CB -0.699 28.997 29.700 -0.007 0.000 1.271 504 E HN 0.453 nan 8.360 nan 0.000 0.397 505 K N -0.089 120.343 120.400 0.054 0.000 2.583 505 K HA 0.549 4.872 4.320 0.005 0.000 0.263 505 K C 0.438 177.098 176.600 0.100 0.000 1.038 505 K CA -0.365 55.991 56.287 0.115 0.000 1.031 505 K CB 0.863 33.529 32.500 0.277 0.000 1.399 505 K HN -0.076 nan 8.250 nan 0.000 0.531 506 T N 0.251 114.898 114.554 0.155 0.000 2.893 506 T HA 0.681 5.035 4.350 0.005 0.000 0.291 506 T C -1.073 173.740 174.700 0.188 0.000 1.028 506 T CA -0.717 61.454 62.100 0.118 0.000 0.995 506 T CB 1.827 70.731 68.868 0.059 0.000 1.051 506 T HN 0.601 nan 8.240 nan 0.000 0.470 507 A N 2.157 125.061 122.820 0.140 0.000 2.498 507 A HA 0.892 5.215 4.320 0.005 0.000 0.298 507 A C -1.875 175.786 177.584 0.129 0.000 1.075 507 A CA -0.681 51.456 52.037 0.165 0.000 0.714 507 A CB 1.150 20.230 19.000 0.135 0.000 1.299 507 A HN 0.644 nan 8.150 nan 0.000 0.407 508 L N 0.868 122.173 121.223 0.137 0.000 2.362 508 L HA 0.653 4.996 4.340 0.005 0.000 0.275 508 L C -0.828 176.107 176.870 0.108 0.000 0.998 508 L CA -0.437 54.483 54.840 0.133 0.000 0.820 508 L CB 2.169 44.330 42.059 0.170 0.000 1.270 508 L HN 0.422 nan 8.230 nan 0.000 0.415 509 V N 3.781 123.741 119.914 0.077 0.000 2.443 509 V HA 0.431 4.554 4.120 0.005 0.000 0.293 509 V C -0.302 175.785 176.094 -0.012 0.000 1.021 509 V CA -0.799 61.523 62.300 0.036 0.000 0.848 509 V CB 1.997 33.834 31.823 0.023 0.000 0.998 509 V HN 0.400 nan 8.190 nan 0.000 0.424 510 V N 4.638 124.525 119.914 -0.045 0.000 2.461 510 V HA 0.551 4.674 4.120 0.005 0.000 0.275 510 V C 0.035 176.004 176.094 -0.208 0.000 1.047 510 V CA -0.011 62.200 62.300 -0.148 0.000 0.955 510 V CB 1.230 32.953 31.823 -0.167 0.000 0.988 510 V HN 0.832 nan 8.190 nan 0.000 0.471 511 E N 2.351 122.371 120.200 -0.299 0.000 2.372 511 E HA 0.416 4.769 4.350 0.005 0.000 0.279 511 E C -0.366 175.979 176.600 -0.426 0.000 0.946 511 E CA -0.600 55.626 56.400 -0.291 0.000 0.769 511 E CB 1.891 31.511 29.700 -0.133 0.000 1.230 511 E HN 0.642 nan 8.360 nan 0.000 0.442 512 H N -0.084 118.930 119.070 -0.093 0.000 2.705 512 H HA 0.111 4.670 4.556 0.006 0.000 0.269 512 H C -0.273 175.014 175.328 -0.068 0.000 0.998 512 H CA 0.031 56.017 56.048 -0.102 0.000 1.193 512 H CB 1.028 30.742 29.762 -0.078 0.000 1.485 512 H HN 0.307 nan 8.280 nan 0.000 0.521 513 D N 1.669 122.089 120.400 0.034 0.000 2.339 513 D HA 0.038 4.681 4.640 0.005 0.000 0.241 513 D C 1.368 177.682 176.300 0.025 0.000 1.183 513 D CA -0.130 53.896 54.000 0.044 0.000 0.859 513 D CB 1.758 42.587 40.800 0.048 0.000 1.067 513 D HN -0.130 nan 8.370 nan 0.000 0.484 514 V N 4.485 124.411 119.914 0.020 0.000 2.287 514 V HA -0.215 3.908 4.120 0.005 0.000 0.248 514 V C 1.624 177.751 176.094 0.055 0.000 1.053 514 V CA 1.101 63.384 62.300 -0.027 0.000 1.027 514 V CB -0.372 31.382 31.823 -0.114 0.000 0.646 514 V HN 0.507 nan 8.190 nan 0.000 0.447 518 D N 0.903 121.406 120.400 0.171 0.000 2.104 518 D HA -0.261 4.382 4.640 0.005 0.000 0.194 518 D C 2.133 178.583 176.300 0.250 0.000 0.994 518 D CA 2.084 56.240 54.000 0.259 0.000 0.830 518 D CB -0.011 41.023 40.800 0.389 0.000 0.959 518 D HN 0.394 nan 8.370 nan 0.000 0.452 519 Y N -0.014 120.375 120.300 0.149 0.000 2.181 519 Y HA -0.158 4.395 4.550 0.004 0.000 0.288 519 Y C 2.134 177.989 175.900 -0.076 0.000 1.146 519 Y CA 1.833 59.878 58.100 -0.093 0.000 1.164 519 Y CB -0.090 38.167 38.460 -0.339 0.000 0.982 519 Y HN 0.079 nan 8.280 nan 0.000 0.515 520 V N -3.186 116.828 119.914 0.166 0.000 3.174 520 V HA 0.156 4.279 4.120 0.005 0.000 0.254 520 V C 0.717 176.830 176.094 0.033 0.000 1.120 520 V CA 0.476 62.830 62.300 0.091 0.000 1.114 520 V CB -0.555 31.320 31.823 0.086 0.000 0.756 520 V HN 0.153 nan 8.190 nan 0.000 0.467 521 S N 1.745 117.468 115.700 0.038 0.000 2.565 521 S HA 0.339 4.812 4.470 0.005 0.000 0.274 521 S C 0.354 174.969 174.600 0.025 0.000 1.309 521 S CA -0.167 58.052 58.200 0.031 0.000 1.043 521 S CB 1.411 64.628 63.200 0.028 0.000 0.939 521 S HN 0.536 nan 8.310 nan 0.000 0.504 522 D N 1.078 121.495 120.400 0.028 0.000 2.394 522 D HA 0.142 4.786 4.640 0.005 0.000 0.226 522 D C 0.592 176.913 176.300 0.036 0.000 0.990 522 D CA 0.687 54.703 54.000 0.027 0.000 0.902 522 D CB 0.494 41.309 40.800 0.024 0.000 1.038 522 D HN 0.383 nan 8.370 nan 0.000 0.499 523 R N -0.196 120.328 120.500 0.040 0.000 2.888 523 R HA 0.625 4.968 4.340 0.005 0.000 0.264 523 R C -1.163 175.160 176.300 0.038 0.000 1.045 523 R CA -0.764 55.361 56.100 0.041 0.000 0.962 523 R CB 2.225 32.554 30.300 0.048 0.000 1.210 523 R HN -0.075 nan 8.270 nan 0.000 0.479 527 F N 2.322 122.254 119.950 -0.032 0.000 2.443 527 F HA 0.752 5.282 4.527 0.004 0.000 0.335 527 F C 0.552 176.379 175.800 0.045 0.000 1.104 527 F CA -0.405 57.593 58.000 -0.004 0.000 1.013 527 F CB 1.847 40.848 39.000 0.002 0.000 1.136 527 F HN 0.485 nan 8.300 nan 0.000 0.470 528 E N 0.668 120.971 120.200 0.172 0.000 2.367 528 E HA 0.784 5.138 4.350 0.005 0.000 0.273 528 E C -0.302 176.382 176.600 0.141 0.000 0.903 528 E CA -1.001 55.487 56.400 0.146 0.000 0.764 528 E CB 2.764 32.523 29.700 0.098 0.000 1.252 528 E HN 0.804 nan 8.360 nan 0.000 0.446 529 G N 1.048 109.896 108.800 0.079 0.000 2.351 529 G HA2 0.081 4.045 3.960 0.005 0.000 0.279 529 G HA3 0.081 4.045 3.960 0.005 0.000 0.279 529 G C -1.627 173.107 174.900 -0.276 0.000 1.297 529 G CA -0.799 44.250 45.100 -0.086 0.000 0.886 529 G HN 0.300 nan 8.290 nan 0.000 0.493 530 E N 1.346 121.162 120.200 -0.640 0.000 2.182 530 E HA 0.437 4.790 4.350 0.005 0.000 0.258 530 E C -2.553 173.944 176.600 -0.171 0.000 0.879 530 E CA -1.660 54.492 56.400 -0.414 0.000 0.754 530 E CB 1.895 31.256 29.700 -0.567 0.000 1.162 530 E HN 0.136 nan 8.360 nan 0.000 0.419 531 P HA -0.102 nan 4.420 nan 0.000 0.259 531 P C 0.943 178.276 177.300 0.054 0.000 1.163 531 P CA 1.388 64.504 63.100 0.027 0.000 0.760 531 P CB 0.378 32.081 31.700 0.006 0.000 0.762 532 G N 3.115 111.969 108.800 0.090 0.000 2.267 532 G HA2 -0.346 3.618 3.960 0.005 0.000 0.257 532 G HA3 -0.346 3.618 3.960 0.005 0.000 0.257 532 G C 1.010 176.135 174.900 0.375 0.000 0.998 532 G CA 0.750 45.926 45.100 0.127 0.000 0.620 532 G HN 0.530 nan 8.290 nan 0.000 0.529 533 K N -1.172 119.436 120.400 0.348 0.000 2.267 533 K HA 0.429 4.752 4.320 0.005 0.000 0.213 533 K C 0.636 177.390 176.600 0.258 0.000 1.060 533 K CA 1.070 57.530 56.287 0.289 0.000 0.935 533 K CB 0.465 33.052 32.500 0.145 0.000 1.096 533 K HN 0.736 nan 8.250 nan 0.000 0.468 534 Y N -1.591 118.765 120.300 0.094 0.000 2.581 534 Y HA 0.677 5.230 4.550 0.005 0.000 0.337 534 Y C -0.715 175.198 175.900 0.022 0.000 1.108 534 Y CA -1.511 56.465 58.100 -0.207 0.000 1.033 534 Y CB 1.279 39.647 38.460 -0.154 0.000 1.318 534 Y HN 0.025 nan 8.280 nan 0.000 0.459 535 G N 1.361 110.237 108.800 0.127 0.000 2.619 535 G HA2 0.668 4.632 3.960 0.005 0.000 0.296 535 G HA3 0.668 4.632 3.960 0.005 0.000 0.296 535 G C -2.187 172.807 174.900 0.156 0.000 1.334 535 G CA -1.501 43.755 45.100 0.261 0.000 0.934 535 G HN 0.874 nan 8.290 nan 0.000 0.476 536 R N 0.420 120.972 120.500 0.088 0.000 2.514 536 R HA 0.616 4.960 4.340 0.005 0.000 0.296 536 R C -0.782 175.296 176.300 -0.371 0.000 1.012 536 R CA -0.651 55.400 56.100 -0.081 0.000 0.897 536 R CB 1.622 31.907 30.300 -0.023 0.000 1.184 536 R HN 0.739 nan 8.270 nan 0.000 0.440 537 A N 6.486 128.926 122.820 -0.633 0.000 2.294 537 A HA 0.378 4.701 4.320 0.005 0.000 0.316 537 A C -0.142 177.092 177.584 -0.583 0.000 1.359 537 A CA -0.628 50.688 52.037 -1.201 0.000 0.956 537 A CB 0.232 18.367 19.000 -1.441 0.000 1.155 537 A HN 0.708 nan 8.150 nan 0.000 0.544 538 L N 3.362 124.321 121.223 -0.440 0.000 2.436 538 L HA 0.302 4.645 4.340 0.005 0.000 0.265 538 L C -1.852 174.915 176.870 -0.171 0.000 1.168 538 L CA -1.748 52.963 54.840 -0.215 0.000 0.815 538 L CB 0.376 42.357 42.059 -0.130 0.000 1.109 538 L HN 0.445 nan 8.230 nan 0.000 0.462 539 P HA 0.236 nan 4.420 nan 0.000 0.272 539 P C -2.401 174.896 177.300 -0.005 0.000 1.230 539 P CA -0.998 62.084 63.100 -0.030 0.000 0.788 539 P CB -0.267 31.405 31.700 -0.046 0.000 0.949 545 E N 0.601 120.860 120.200 0.097 0.000 2.077 545 E HA -0.033 4.320 4.350 0.005 0.000 0.193 545 E C 0.827 177.458 176.600 0.051 0.000 0.989 545 E CA 1.356 57.801 56.400 0.074 0.000 0.800 545 E CB -0.225 29.509 29.700 0.055 0.000 0.746 545 E HN 0.364 nan 8.360 nan 0.000 0.452 549 R N 0.896 121.386 120.500 -0.017 0.000 2.075 549 R HA 0.028 4.371 4.340 0.005 0.000 0.232 549 R C 1.901 178.165 176.300 -0.060 0.000 1.126 549 R CA 1.467 57.544 56.100 -0.038 0.000 0.963 549 R CB -0.191 30.118 30.300 0.015 0.000 0.858 549 R HN 0.213 nan 8.270 nan 0.000 0.435 550 F N 0.872 120.754 119.950 -0.114 0.000 2.084 550 F HA -0.090 4.441 4.527 0.006 0.000 0.296 550 F C 1.727 177.441 175.800 -0.143 0.000 1.111 550 F CA 1.297 59.235 58.000 -0.103 0.000 1.224 550 F CB -0.126 38.824 39.000 -0.083 0.000 0.991 550 F HN -0.034 nan 8.300 nan 0.000 0.471 551 L N 0.351 121.314 121.223 -0.434 0.000 2.191 551 L HA -0.201 4.142 4.340 0.005 0.000 0.212 551 L C 2.765 179.207 176.870 -0.713 0.000 1.103 551 L CA 0.927 55.463 54.840 -0.507 0.000 0.769 551 L CB -1.109 40.922 42.059 -0.047 0.000 0.908 551 L HN 0.308 nan 8.230 nan 0.000 0.438 552 A N -0.793 121.460 122.820 -0.945 0.000 1.972 552 A HA -0.186 4.137 4.320 0.005 0.000 0.219 552 A C 2.470 179.772 177.584 -0.469 0.000 1.169 552 A CA 1.962 53.412 52.037 -0.979 0.000 0.635 552 A CB -0.487 18.097 19.000 -0.693 0.000 0.810 552 A HN 0.364 nan 8.150 nan 0.000 0.446 553 S N -1.087 114.344 115.700 -0.448 0.000 2.474 553 S HA 0.000 4.474 4.470 0.005 0.000 0.235 553 S C 1.270 175.679 174.600 -0.319 0.000 0.997 553 S CA 1.131 59.134 58.200 -0.329 0.000 0.949 553 S CB -0.175 62.833 63.200 -0.319 0.000 0.766 553 S HN 0.462 nan 8.310 nan 0.000 0.517 554 I N -0.583 119.747 120.570 -0.401 0.000 4.323 554 I HA 0.272 4.445 4.170 0.005 0.000 0.328 554 I C 1.433 177.463 176.117 -0.146 0.000 1.310 554 I CA 0.298 61.432 61.300 -0.276 0.000 1.186 554 I CB 0.128 37.913 38.000 -0.359 0.000 1.130 554 I HN 0.260 nan 8.210 nan 0.000 0.411 555 G N 1.760 110.501 108.800 -0.098 0.000 2.176 555 G HA2 -0.242 3.722 3.960 0.005 0.000 0.252 555 G HA3 -0.242 3.722 3.960 0.005 0.000 0.252 555 G C 0.231 175.168 174.900 0.063 0.000 1.024 555 G CA 0.175 45.307 45.100 0.054 0.000 0.755 555 G HN 0.311 nan 8.290 nan 0.000 0.507 556 I N 0.790 121.388 120.570 0.047 0.000 2.569 556 I HA 0.611 4.784 4.170 0.005 0.000 0.296 556 I C 0.515 176.706 176.117 0.122 0.000 1.028 556 I CA -0.468 60.816 61.300 -0.026 0.000 1.082 556 I CB 2.379 40.231 38.000 -0.247 0.000 1.264 556 I HN 0.263 nan 8.210 nan 0.000 0.429 557 T N 1.426 115.966 114.554 -0.023 0.000 2.908 557 T HA 0.713 5.066 4.350 0.005 0.000 0.290 557 T C -0.906 173.692 174.700 -0.170 0.000 1.034 557 T CA -0.633 61.487 62.100 0.033 0.000 1.010 557 T CB 1.735 70.530 68.868 -0.122 0.000 1.068 557 T HN 0.184 nan 8.240 nan 0.000 0.481 558 F N 1.067 121.004 119.950 -0.021 0.000 2.540 558 F HA 0.675 5.206 4.527 0.006 0.000 0.317 558 F C 0.741 176.394 175.800 -0.246 0.000 1.104 558 F CA -1.005 56.941 58.000 -0.089 0.000 0.913 558 F CB 2.365 41.324 39.000 -0.068 0.000 1.170 558 F HN 0.827 nan 8.300 nan 0.000 0.450 559 R N 0.692 121.192 120.500 -0.000 0.000 3.112 559 R HA 0.872 5.215 4.340 0.005 0.000 0.227 559 R C -1.021 175.318 176.300 0.065 0.000 1.519 559 R CA -1.247 54.878 56.100 0.041 0.000 1.051 559 R CB 0.793 31.151 30.300 0.097 0.000 1.652 559 R HN 0.420 nan 8.270 nan 0.000 0.517 560 R N 0.088 120.652 120.500 0.107 0.000 2.664 560 R HA 0.264 4.607 4.340 0.005 0.000 0.286 560 R C -1.458 174.870 176.300 0.045 0.000 0.967 560 R CA -0.559 55.572 56.100 0.053 0.000 0.933 560 R CB 1.380 31.714 30.300 0.057 0.000 1.146 560 R HN 0.648 nan 8.270 nan 0.000 0.468 561 D N 3.718 124.134 120.400 0.028 0.000 2.392 561 D HA 0.265 4.908 4.640 0.005 0.000 0.228 561 D C -1.891 174.431 176.300 0.036 0.000 1.074 561 D CA -2.171 51.845 54.000 0.028 0.000 0.838 561 D CB 1.864 42.674 40.800 0.017 0.000 1.067 561 D HN 0.196 nan 8.370 nan 0.000 0.511 562 P HA -0.096 nan 4.420 nan 0.000 0.216 562 P C 0.808 178.136 177.300 0.046 0.000 1.150 562 P CA 0.754 63.877 63.100 0.038 0.000 0.837 562 P CB 0.474 32.191 31.700 0.028 0.000 0.786 563 D N -1.229 119.199 120.400 0.045 0.000 2.149 563 D HA -0.100 4.543 4.640 0.005 0.000 0.198 563 D C 1.644 177.987 176.300 0.072 0.000 0.990 563 D CA 2.112 56.144 54.000 0.052 0.000 0.839 563 D CB -0.341 40.488 40.800 0.048 0.000 0.948 563 D HN 0.322 nan 8.370 nan 0.000 0.460 564 T N -5.076 109.528 114.554 0.083 0.000 2.975 564 T HA 0.402 4.755 4.350 0.005 0.000 0.261 564 T C 1.595 176.399 174.700 0.174 0.000 0.984 564 T CA 0.604 62.783 62.100 0.131 0.000 0.911 564 T CB 1.295 70.242 68.868 0.132 0.000 1.127 564 T HN 0.156 nan 8.240 nan 0.000 0.514 565 G N 3.030 111.901 108.800 0.117 0.000 2.179 565 G HA2 -0.304 3.659 3.960 0.005 0.000 0.260 565 G HA3 -0.304 3.659 3.960 0.005 0.000 0.260 565 G C 0.215 175.184 174.900 0.116 0.000 0.977 565 G CA 0.137 45.319 45.100 0.136 0.000 0.641 565 G HN 1.019 nan 8.290 nan 0.000 0.533 566 R N 0.525 120.997 120.500 -0.047 0.000 2.641 566 R HA 0.541 4.884 4.340 0.005 0.000 0.269 566 R C -2.466 173.730 176.300 -0.173 0.000 1.074 566 R CA -1.282 54.584 56.100 -0.390 0.000 1.133 566 R CB 0.459 30.384 30.300 -0.624 0.000 1.029 566 R HN 0.144 nan 8.270 nan 0.000 0.488 567 P HA 0.070 nan 4.420 nan 0.000 0.271 567 P C -1.147 176.224 177.300 0.118 0.000 1.216 567 P CA -0.084 62.995 63.100 -0.034 0.000 0.776 567 P CB 0.717 32.366 31.700 -0.086 0.000 0.881 568 R N 2.106 122.717 120.500 0.184 0.000 2.439 568 R HA 0.628 4.971 4.340 0.005 0.000 0.310 568 R C -0.804 175.538 176.300 0.070 0.000 0.955 568 R CA -0.784 55.397 56.100 0.135 0.000 0.853 568 R CB 1.215 31.543 30.300 0.046 0.000 1.171 568 R HN 0.505 nan 8.270 nan 0.000 0.449 569 A N 4.140 126.921 122.820 -0.066 0.000 2.401 569 A HA 0.225 4.548 4.320 0.005 0.000 0.259 569 A C -0.596 176.863 177.584 -0.209 0.000 1.103 569 A CA -0.378 51.386 52.037 -0.455 0.000 0.789 569 A CB 0.163 18.950 19.000 -0.355 0.000 1.035 569 A HN 0.931 nan 8.150 nan 0.000 0.491 570 N N 1.357 119.922 118.700 -0.226 0.000 2.479 570 N HA 0.363 5.106 4.740 0.005 0.000 0.285 570 N C -0.481 174.997 175.510 -0.053 0.000 1.075 570 N CA -0.653 52.329 53.050 -0.114 0.000 0.967 570 N CB 0.881 39.300 38.487 -0.114 0.000 1.137 570 N HN 0.465 nan 8.380 nan 0.000 0.472 571 K N 1.356 121.700 120.400 -0.094 0.000 2.319 571 K HA 0.047 4.370 4.320 0.005 0.000 0.265 571 K C -0.078 176.483 176.600 -0.066 0.000 1.000 571 K CA -0.200 55.996 56.287 -0.152 0.000 0.943 571 K CB 0.326 32.724 32.500 -0.171 0.000 0.950 571 K HN 0.422 nan 8.250 nan 0.000 0.485 572 E N 0.554 120.721 120.200 -0.054 0.000 2.465 572 E HA 0.160 4.513 4.350 0.005 0.000 0.260 572 E C 0.841 177.420 176.600 -0.035 0.000 0.980 572 E CA 1.562 57.961 56.400 -0.001 0.000 0.927 572 E CB -0.095 29.613 29.700 0.014 0.000 0.934 572 E HN 0.631 nan 8.360 nan 0.000 0.459 573 G N 3.224 112.008 108.800 -0.027 0.000 2.205 573 G HA2 -0.331 3.633 3.960 0.005 0.000 0.261 573 G HA3 -0.331 3.633 3.960 0.005 0.000 0.261 573 G C 0.392 175.268 174.900 -0.039 0.000 0.980 573 G CA 0.665 45.745 45.100 -0.033 0.000 0.632 573 G HN 1.127 nan 8.290 nan 0.000 0.533 574 S N -0.420 115.253 115.700 -0.046 0.000 2.596 574 S HA 0.507 4.980 4.470 0.005 0.000 0.260 574 S C 1.713 176.289 174.600 -0.040 0.000 1.336 574 S CA 0.150 58.323 58.200 -0.046 0.000 0.993 574 S CB 1.704 64.872 63.200 -0.053 0.000 0.923 574 S HN 0.887 nan 8.310 nan 0.000 0.567 575 V N 1.827 121.721 119.914 -0.033 0.000 2.231 575 V HA -0.185 3.938 4.120 0.005 0.000 0.248 575 V C 2.730 178.806 176.094 -0.030 0.000 1.054 575 V CA 2.077 64.361 62.300 -0.027 0.000 1.015 575 V CB -0.944 30.869 31.823 -0.018 0.000 0.638 575 V HN 0.802 nan 8.190 nan 0.000 0.444 576 K N -0.059 120.323 120.400 -0.030 0.000 2.103 576 K HA -0.219 4.104 4.320 0.005 0.000 0.207 576 K C 1.912 178.469 176.600 -0.071 0.000 1.048 576 K CA 1.890 58.157 56.287 -0.033 0.000 0.930 576 K CB -0.784 31.701 32.500 -0.026 0.000 0.716 576 K HN 0.599 nan 8.250 nan 0.000 0.444 577 D N 0.564 120.919 120.400 -0.076 0.000 2.097 577 D HA -0.125 4.519 4.640 0.005 0.000 0.195 577 D C 1.925 178.162 176.300 -0.106 0.000 0.989 577 D CA 1.256 55.198 54.000 -0.097 0.000 0.827 577 D CB 0.181 40.942 40.800 -0.066 0.000 0.966 577 D HN 0.116 nan 8.370 nan 0.000 0.456 578 R N 0.145 120.601 120.500 -0.073 0.000 2.073 578 R HA -0.090 4.253 4.340 0.005 0.000 0.234 578 R C 2.439 178.694 176.300 -0.074 0.000 1.134 578 R CA 1.346 57.406 56.100 -0.066 0.000 0.952 578 R CB -0.287 29.987 30.300 -0.042 0.000 0.850 578 R HN 0.357 nan 8.270 nan 0.000 0.433 579 E N 0.774 120.939 120.200 -0.058 0.000 2.058 579 E HA -0.244 4.109 4.350 0.005 0.000 0.194 579 E C 2.199 178.758 176.600 -0.068 0.000 0.997 579 E CA 1.335 57.711 56.400 -0.039 0.000 0.801 579 E CB -0.007 29.691 29.700 -0.004 0.000 0.746 579 E HN 0.393 nan 8.360 nan 0.000 0.450 580 Q N 0.422 120.144 119.800 -0.129 0.000 2.119 580 Q HA -0.145 4.198 4.340 0.005 0.000 0.201 580 Q C 2.063 177.848 176.000 -0.357 0.000 0.972 580 Q CA 1.073 56.735 55.803 -0.236 0.000 0.847 580 Q CB -0.002 28.518 28.738 -0.363 0.000 0.903 580 Q HN 0.146 nan 8.270 nan 0.000 0.433 581 K N 0.662 120.847 120.400 -0.358 0.000 2.097 581 K HA -0.171 4.152 4.320 0.005 0.000 0.205 581 K C 1.954 178.429 176.600 -0.208 0.000 1.050 581 K CA 1.050 57.089 56.287 -0.413 0.000 0.938 581 K CB 0.008 32.361 32.500 -0.245 0.000 0.718 581 K HN 0.191 nan 8.250 nan 0.000 0.442 582 E N 1.223 121.351 120.200 -0.121 0.000 2.150 582 E HA -0.162 4.191 4.350 0.005 0.000 0.193 582 E C 1.158 177.736 176.600 -0.037 0.000 0.985 582 E CA 1.121 57.487 56.400 -0.056 0.000 0.814 582 E CB 0.273 29.951 29.700 -0.035 0.000 0.752 582 E HN 0.171 nan 8.360 nan 0.000 0.466 583 K N -1.088 119.283 120.400 -0.048 0.000 2.393 583 K HA 0.113 4.436 4.320 0.005 0.000 0.193 583 K C 0.991 177.597 176.600 0.009 0.000 1.026 583 K CA 0.493 56.779 56.287 -0.003 0.000 1.064 583 K CB 0.719 33.237 32.500 0.031 0.000 0.833 583 K HN 0.246 nan 8.250 nan 0.000 0.521 584 G N 2.509 111.278 108.800 -0.052 0.000 2.153 584 G HA2 -0.279 3.684 3.960 0.005 0.000 0.252 584 G HA3 -0.279 3.684 3.960 0.005 0.000 0.252 584 G C -0.497 174.469 174.900 0.109 0.000 0.994 584 G CA 0.065 45.199 45.100 0.056 0.000 0.698 584 G HN 0.434 nan 8.290 nan 0.000 0.521 585 E N -0.115 120.068 120.200 -0.028 0.000 2.167 585 E HA 0.452 4.805 4.350 0.005 0.000 0.247 585 E C 0.241 176.768 176.600 -0.122 0.000 0.961 585 E CA -0.800 55.645 56.400 0.074 0.000 0.797 585 E CB 0.286 30.123 29.700 0.228 0.000 1.182 585 E HN 0.465 nan 8.360 nan 0.000 0.437 586 Y N 0.554 120.865 120.300 0.018 0.000 2.544 586 Y HA 0.001 4.554 4.550 0.006 0.000 0.286 586 Y C 0.128 176.107 175.900 0.131 0.000 1.141 586 Y CA 0.424 58.543 58.100 0.033 0.000 1.299 586 Y CB 0.355 38.865 38.460 0.082 0.000 1.030 586 Y HN 0.446 nan 8.280 nan 0.000 0.543 587 Y N -0.201 120.159 120.300 0.100 0.000 2.307 587 Y HA 0.327 4.881 4.550 0.006 0.000 0.323 587 Y C -1.227 174.792 175.900 0.198 0.000 1.100 587 Y CA -1.752 56.424 58.100 0.127 0.000 1.140 587 Y CB 0.388 38.943 38.460 0.158 0.000 1.159 587 Y HN -0.097 nan 8.280 nan 0.000 0.436 588 Y N 5.967 126.192 120.300 -0.126 0.000 2.335 588 Y HA 0.389 4.942 4.550 0.005 0.000 0.323 588 Y C 0.621 176.431 175.900 -0.151 0.000 1.224 588 Y CA -0.444 57.608 58.100 -0.080 0.000 1.241 588 Y CB 1.429 39.856 38.460 -0.056 0.000 1.235 588 Y HN 0.571 nan 8.280 nan 0.000 0.492 589 I N 0.093 120.755 120.570 0.153 0.000 4.866 589 I HA 0.256 4.430 4.170 0.005 0.000 0.325 589 I C 0.292 176.436 176.117 0.045 0.000 1.240 589 I CA 0.168 61.524 61.300 0.093 0.000 1.355 589 I CB 0.892 38.977 38.000 0.142 0.000 1.395 589 I HN 0.554 nan 8.210 nan 0.000 0.479 590 A N 0.000 122.821 122.820 0.001 0.000 2.254 590 A HA 0.000 4.323 4.320 0.005 0.000 0.244 590 A CA 0.000 51.998 52.037 -0.065 0.000 0.836 590 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 590 A HN 0.000 nan 8.150 nan 0.000 0.486