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 3pbs_1_A DATA FIRST_RESID 53 DATA SEQUENCE VRHIAIPAHR GLITDRNGEP LAVSTPVTTL WANPKELMTA KERWPQLAAA DATA SEQUENCE LGQDTKLFAD RIEQNAEREF IYLVRGLTPE QGEGVIALKV PGVYSIEEFR DATA SEQUENCE RFYPAGEVVA HAVGFTDVDD RGREGIELAF DEWLAGVPGK RQVLKDRRGR DATA SEQUENCE VIKDVQVTKN AKPGKTLALS IDLRLQYLAH RELRNALLEN GAKAGSLVIM DATA SEQUENCE DVKTGEILAM TNQPTYNPNN RRNLQPAAMR NRAMIDVFEP GSTVKPFSMS DATA SEQUENCE AALASGRWKP SDIVDVYPGT LQIGRYTIRD VSRNSRQLDL TGILIKSSNV DATA SEQUENCE GISKIAFDIG AESIYSVMQQ VGLGQDTGLG FPGERVGNLP NHRKWPKAET DATA SEQUENCE ATLAYGYGLS VTAIQLAHAY AALANDGKSV PLSMTRVDRV PDGVQVISPE DATA SEQUENCE VASTVQGMLQ QVVEAQGGVF RAQVPGYHAA GKSGTARKXX XXXXXXXXNA DATA SEQUENCE YRSLFAGFAP ATDPRIAMVV VIDEPSKAGY FGGLVSAPVF SKVMAGALRL DATA SEQUENCE MNVPPDNLP 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 53 V HA 0.000 nan 4.120 nan 0.000 0.244 53 V C 0.000 176.093 176.094 -0.001 0.000 1.182 53 V CA 0.000 62.303 62.300 0.005 0.000 1.235 53 V CB 0.000 31.797 31.823 -0.043 0.000 1.184 54 R N 0.377 120.902 120.500 0.042 0.000 2.437 54 R HA 0.370 4.726 4.340 0.027 0.000 0.257 54 R C -0.315 175.869 176.300 -0.193 0.000 0.927 54 R CA -0.035 56.024 56.100 -0.070 0.000 1.078 54 R CB 0.437 30.682 30.300 -0.091 0.000 1.161 54 R HN 0.910 nan 8.270 nan 0.000 0.529 55 H N -0.187 118.851 119.070 -0.053 0.000 2.621 55 H HA 0.440 5.012 4.556 0.027 0.000 0.360 55 H C -0.249 175.033 175.328 -0.077 0.000 1.163 55 H CA -0.656 55.363 56.048 -0.048 0.000 1.194 55 H CB 1.885 31.624 29.762 -0.039 0.000 1.649 55 H HN 0.008 nan 8.280 nan 0.000 0.532 56 I N -0.611 119.995 120.570 0.061 0.000 2.498 56 I HA 0.750 4.936 4.170 0.027 0.000 0.290 56 I C -0.198 175.933 176.117 0.024 0.000 1.032 56 I CA -1.491 59.801 61.300 -0.012 0.000 1.073 56 I CB 2.020 39.984 38.000 -0.061 0.000 1.251 56 I HN 0.607 nan 8.210 nan 0.000 0.426 57 A N 6.583 129.403 122.820 -0.001 0.000 2.498 57 A HA 0.491 4.827 4.320 0.027 0.000 0.239 57 A C -0.091 177.524 177.584 0.052 0.000 1.068 57 A CA 0.032 52.081 52.037 0.021 0.000 0.766 57 A CB -0.037 18.967 19.000 0.007 0.000 1.003 57 A HN 0.738 nan 8.150 nan 0.000 0.497 58 I N 4.080 124.689 120.570 0.064 0.000 2.361 58 I HA 0.215 4.401 4.170 0.027 0.000 0.282 58 I C -2.271 173.913 176.117 0.112 0.000 1.075 58 I CA -1.868 59.485 61.300 0.088 0.000 1.205 58 I CB 1.171 39.222 38.000 0.084 0.000 1.406 58 I HN 0.374 nan 8.210 nan 0.000 0.481 59 P HA 0.025 nan 4.420 nan 0.000 0.262 59 P C -0.103 177.359 177.300 0.269 0.000 1.182 59 P CA 0.115 63.328 63.100 0.188 0.000 0.761 59 P CB 0.659 32.492 31.700 0.221 0.000 0.795 60 A N 3.370 126.284 122.820 0.157 0.000 2.287 60 A HA 0.224 4.560 4.320 0.027 0.000 0.273 60 A C 0.040 177.570 177.584 -0.091 0.000 1.091 60 A CA -0.351 51.741 52.037 0.092 0.000 0.817 60 A CB 0.004 19.014 19.000 0.018 0.000 1.069 60 A HN 0.645 nan 8.150 nan 0.000 0.492 61 H N 1.301 120.147 119.070 -0.373 0.000 2.878 61 H HA 0.139 4.711 4.556 0.027 0.000 0.290 61 H C 0.387 175.444 175.328 -0.451 0.000 1.065 61 H CA 0.085 55.639 56.048 -0.824 0.000 1.477 61 H CB 0.174 29.573 29.762 -0.604 0.000 1.484 61 H HN 0.654 nan 8.280 nan 0.000 0.504 62 R N 3.220 123.242 120.500 -0.797 0.000 2.537 62 R HA 0.126 4.482 4.340 0.027 0.000 0.280 62 R C 0.198 176.244 176.300 -0.424 0.000 1.058 62 R CA -0.028 55.805 56.100 -0.446 0.000 1.057 62 R CB 0.355 30.476 30.300 -0.298 0.000 0.973 62 R HN 0.810 nan 8.270 nan 0.000 0.438 63 G N 3.856 112.548 108.800 -0.180 0.000 2.321 63 G HA2 0.031 4.007 3.960 0.027 0.000 0.237 63 G HA3 0.031 4.007 3.960 0.027 0.000 0.237 63 G C -0.409 174.466 174.900 -0.042 0.000 1.282 63 G CA -0.494 44.561 45.100 -0.075 0.000 0.886 63 G HN 0.562 nan 8.290 nan 0.000 0.528 64 L N 3.072 124.306 121.223 0.017 0.000 2.410 64 L HA 0.415 4.771 4.340 0.027 0.000 0.273 64 L C 0.143 177.037 176.870 0.041 0.000 1.152 64 L CA -0.005 54.853 54.840 0.031 0.000 0.855 64 L CB 0.402 42.500 42.059 0.065 0.000 1.129 64 L HN 0.397 nan 8.230 nan 0.000 0.463 65 I N 4.807 125.396 120.570 0.031 0.000 2.359 65 I HA 0.467 4.653 4.170 0.027 0.000 0.294 65 I C 0.296 176.429 176.117 0.026 0.000 0.987 65 I CA -0.274 61.046 61.300 0.034 0.000 1.225 65 I CB 1.624 39.653 38.000 0.048 0.000 1.366 65 I HN 0.801 nan 8.210 nan 0.000 0.466 66 T N 0.639 115.203 114.554 0.016 0.000 2.864 66 T HA 0.429 4.795 4.350 0.027 0.000 0.289 66 T C -0.601 174.100 174.700 0.003 0.000 1.082 66 T CA -0.951 61.158 62.100 0.016 0.000 1.009 66 T CB 2.017 70.898 68.868 0.022 0.000 1.234 66 T HN 0.575 nan 8.240 nan 0.000 0.526 67 D N -0.108 120.296 120.400 0.007 0.000 2.447 67 D HA 0.134 4.790 4.640 0.027 0.000 0.265 67 D C 1.586 177.886 176.300 -0.000 0.000 1.250 67 D CA -0.749 53.252 54.000 0.001 0.000 1.046 67 D CB 0.606 41.412 40.800 0.010 0.000 1.095 67 D HN 0.845 nan 8.370 nan 0.000 0.555 68 R N -0.044 120.455 120.500 -0.003 0.000 2.170 68 R HA -0.157 4.199 4.340 0.027 0.000 0.242 68 R C 0.477 176.781 176.300 0.006 0.000 1.145 68 R CA 1.675 57.773 56.100 -0.003 0.000 0.984 68 R CB -0.868 29.430 30.300 -0.003 0.000 0.869 68 R HN 0.413 nan 8.270 nan 0.000 0.455 69 N N -0.312 118.397 118.700 0.014 0.000 2.238 69 N HA 0.195 4.951 4.740 0.027 0.000 0.222 69 N C 0.037 175.560 175.510 0.021 0.000 1.133 69 N CA 0.320 53.380 53.050 0.018 0.000 0.854 69 N CB 1.612 40.112 38.487 0.021 0.000 1.041 69 N HN 0.462 nan 8.380 nan 0.000 0.510 70 G N 0.616 109.428 108.800 0.021 0.000 2.132 70 G HA2 -0.242 3.734 3.960 0.027 0.000 0.234 70 G HA3 -0.242 3.734 3.960 0.027 0.000 0.234 70 G C -0.504 174.415 174.900 0.031 0.000 0.989 70 G CA -0.405 44.710 45.100 0.025 0.000 0.676 70 G HN 0.196 nan 8.290 nan 0.000 0.522 71 E N 1.645 121.865 120.200 0.033 0.000 2.217 71 E HA 0.304 4.670 4.350 0.027 0.000 0.279 71 E C -2.057 174.566 176.600 0.039 0.000 1.068 71 E CA -2.023 54.403 56.400 0.043 0.000 0.882 71 E CB 1.009 30.742 29.700 0.055 0.000 1.039 71 E HN 0.317 nan 8.360 nan 0.000 0.418 72 P HA 0.027 nan 4.420 nan 0.000 0.267 72 P C 0.262 177.573 177.300 0.018 0.000 1.205 72 P CA 0.243 63.364 63.100 0.036 0.000 0.765 72 P CB 0.794 32.526 31.700 0.054 0.000 0.828 73 L N 1.477 122.706 121.223 0.010 0.000 2.717 73 L HA 0.417 4.773 4.340 0.027 0.000 0.239 73 L C 0.882 177.780 176.870 0.047 0.000 1.086 73 L CA 0.195 55.042 54.840 0.012 0.000 0.897 73 L CB 0.330 42.402 42.059 0.022 0.000 1.214 73 L HN 0.339 nan 8.230 nan 0.000 0.508 74 A N 0.782 123.599 122.820 -0.005 0.000 2.547 74 A HA 0.642 4.978 4.320 0.027 0.000 0.279 74 A C -1.144 176.364 177.584 -0.126 0.000 1.088 74 A CA -0.265 51.702 52.037 -0.117 0.000 0.796 74 A CB 1.183 20.222 19.000 0.065 0.000 1.308 74 A HN -0.137 nan 8.150 nan 0.000 0.415 75 V N 2.128 121.941 119.914 -0.169 0.000 2.409 75 V HA 0.380 4.516 4.120 0.027 0.000 0.291 75 V C 0.403 176.475 176.094 -0.037 0.000 1.020 75 V CA -0.567 61.718 62.300 -0.024 0.000 0.848 75 V CB 1.762 33.659 31.823 0.124 0.000 0.990 75 V HN 0.833 nan 8.190 nan 0.000 0.430 76 S N 3.703 119.353 115.700 -0.084 0.000 2.443 76 S HA 0.307 4.793 4.470 0.027 0.000 0.284 76 S C 0.541 175.241 174.600 0.168 0.000 1.206 76 S CA -0.337 57.806 58.200 -0.095 0.000 1.074 76 S CB 0.253 63.085 63.200 -0.612 0.000 0.963 76 S HN 0.962 nan 8.310 nan 0.000 0.501 77 T N 1.396 116.077 114.554 0.212 0.000 2.824 77 T HA 0.550 4.916 4.350 0.027 0.000 0.280 77 T C -3.172 171.665 174.700 0.228 0.000 0.995 77 T CA -2.828 59.397 62.100 0.208 0.000 1.009 77 T CB 1.167 70.095 68.868 0.100 0.000 0.955 77 T HN 0.117 nan 8.240 nan 0.000 0.452 78 P HA 0.348 nan 4.420 nan 0.000 0.271 78 P C -0.308 176.956 177.300 -0.061 0.000 1.226 78 P CA -0.431 62.640 63.100 -0.049 0.000 0.765 78 P CB 0.692 32.365 31.700 -0.045 0.000 0.835 79 V N 0.486 120.332 119.914 -0.113 0.000 3.074 79 V HA 0.925 5.061 4.120 0.027 0.000 0.314 79 V C -0.437 175.616 176.094 -0.069 0.000 1.117 79 V CA -0.933 61.332 62.300 -0.058 0.000 1.014 79 V CB 2.014 33.828 31.823 -0.014 0.000 1.057 79 V HN 0.568 nan 8.190 nan 0.000 0.438 80 T N -1.260 113.279 114.554 -0.025 0.000 2.841 80 T HA 0.634 5.000 4.350 0.027 0.000 0.285 80 T C -0.296 174.428 174.700 0.040 0.000 0.991 80 T CA -0.389 61.713 62.100 0.002 0.000 0.966 80 T CB 1.209 70.078 68.868 0.000 0.000 0.962 80 T HN 0.884 nan 8.240 nan 0.000 0.438 81 T N 4.259 118.867 114.554 0.089 0.000 2.795 81 T HA 0.548 4.914 4.350 0.027 0.000 0.282 81 T C -0.138 174.693 174.700 0.219 0.000 0.980 81 T CA -0.632 61.559 62.100 0.152 0.000 1.012 81 T CB 0.404 69.385 68.868 0.188 0.000 0.936 81 T HN 0.528 nan 8.240 nan 0.000 0.457 82 L N 4.817 126.162 121.223 0.202 0.000 2.295 82 L HA 0.681 5.037 4.340 0.027 0.000 0.285 82 L C -0.052 176.984 176.870 0.278 0.000 1.035 82 L CA -0.975 53.966 54.840 0.168 0.000 0.806 82 L CB 0.870 42.963 42.059 0.056 0.000 1.214 82 L HN 0.649 nan 8.230 nan 0.000 0.426 83 W N 2.467 123.770 121.300 0.005 0.000 2.929 83 W HA 0.929 5.605 4.660 0.026 0.000 0.345 83 W C -1.419 175.005 176.519 -0.160 0.000 1.151 83 W CA -1.300 55.927 57.345 -0.195 0.000 1.111 83 W CB 1.707 30.759 29.460 -0.681 0.000 1.449 83 W HN 0.579 nan 8.180 nan 0.000 0.572 84 A N 1.817 124.590 122.820 -0.079 0.000 2.572 84 A HA 0.439 4.775 4.320 0.027 0.000 0.295 84 A C -1.638 175.958 177.584 0.021 0.000 1.072 84 A CA -0.830 51.105 52.037 -0.171 0.000 0.691 84 A CB 1.871 20.811 19.000 -0.100 0.000 1.291 84 A HN 0.589 nan 8.150 nan 0.000 0.404 85 N N 1.477 120.197 118.700 0.034 0.000 2.485 85 N HA 0.437 5.193 4.740 0.027 0.000 0.243 85 N C -2.184 173.372 175.510 0.077 0.000 0.987 85 N CA -2.338 50.806 53.050 0.156 0.000 0.940 85 N CB 1.502 40.133 38.487 0.241 0.000 1.122 85 N HN 0.132 nan 8.380 nan 0.000 0.509 86 P HA -0.121 nan 4.420 nan 0.000 0.219 86 P C 0.618 177.963 177.300 0.075 0.000 1.146 86 P CA 1.334 64.445 63.100 0.020 0.000 0.808 86 P CB 0.341 32.031 31.700 -0.017 0.000 0.779 87 K N -0.362 120.089 120.400 0.084 0.000 2.211 87 K HA -0.122 4.214 4.320 0.027 0.000 0.203 87 K C 1.932 178.584 176.600 0.088 0.000 1.050 87 K CA 1.105 57.443 56.287 0.085 0.000 0.945 87 K CB -0.119 32.428 32.500 0.078 0.000 0.732 87 K HN 0.289 nan 8.250 nan 0.000 0.451 88 E N 0.484 120.738 120.200 0.090 0.000 2.102 88 E HA -0.026 4.340 4.350 0.027 0.000 0.190 88 E C 1.930 178.593 176.600 0.104 0.000 0.971 88 E CA 0.371 56.816 56.400 0.074 0.000 0.821 88 E CB 0.130 29.861 29.700 0.052 0.000 0.777 88 E HN 0.163 nan 8.360 nan 0.000 0.460 89 L N 0.716 122.025 121.223 0.142 0.000 2.131 89 L HA -0.163 4.193 4.340 0.027 0.000 0.210 89 L C 2.366 179.537 176.870 0.501 0.000 1.092 89 L CA 0.602 55.632 54.840 0.316 0.000 0.759 89 L CB -0.226 41.942 42.059 0.181 0.000 0.903 89 L HN 0.251 nan 8.230 nan 0.000 0.435 90 M N -0.640 119.163 119.600 0.338 0.000 2.539 90 M HA -0.096 4.400 4.480 0.027 0.000 0.261 90 M C 1.972 178.314 176.300 0.070 0.000 1.069 90 M CA 1.546 57.009 55.300 0.272 0.000 1.081 90 M CB -1.167 31.546 32.600 0.188 0.000 1.412 90 M HN 0.388 nan 8.290 nan 0.000 0.482 91 T N -3.513 111.073 114.554 0.052 0.000 3.134 91 T HA 0.504 4.870 4.350 0.027 0.000 0.260 91 T C 0.716 175.388 174.700 -0.047 0.000 1.027 91 T CA 0.288 62.380 62.100 -0.013 0.000 0.913 91 T CB 0.114 68.984 68.868 0.004 0.000 1.046 91 T HN 0.237 nan 8.240 nan 0.000 0.553 92 A N 0.648 123.435 122.820 -0.054 0.000 2.663 92 A HA 0.456 4.792 4.320 0.027 0.000 0.273 92 A C 1.445 178.846 177.584 -0.305 0.000 0.932 92 A CA -0.597 51.389 52.037 -0.085 0.000 1.055 92 A CB 0.052 19.069 19.000 0.029 0.000 1.206 92 A HN 0.337 nan 8.150 nan 0.000 0.485 93 K N 1.114 121.104 120.400 -0.682 0.000 2.113 93 K HA -0.211 4.125 4.320 0.027 0.000 0.208 93 K C 1.691 177.857 176.600 -0.724 0.000 1.047 93 K CA 1.665 57.103 56.287 -1.414 0.000 0.928 93 K CB 0.036 31.835 32.500 -1.168 0.000 0.716 93 K HN 0.715 nan 8.250 nan 0.000 0.446 94 E N 1.317 121.306 120.200 -0.352 0.000 2.401 94 E HA -0.192 4.174 4.350 0.027 0.000 0.199 94 E C 1.340 177.904 176.600 -0.061 0.000 1.023 94 E CA 1.049 57.350 56.400 -0.165 0.000 0.859 94 E CB -0.052 29.578 29.700 -0.116 0.000 0.780 94 E HN 0.217 nan 8.360 nan 0.000 0.523 95 R N -0.409 120.076 120.500 -0.025 0.000 2.254 95 R HA 0.036 4.392 4.340 0.027 0.000 0.195 95 R C 1.786 178.244 176.300 0.264 0.000 0.957 95 R CA 0.401 56.561 56.100 0.099 0.000 1.024 95 R CB -0.549 29.817 30.300 0.111 0.000 0.952 95 R HN 0.234 nan 8.270 nan 0.000 0.484 96 W N 1.965 123.317 121.300 0.088 0.000 2.318 96 W HA -0.063 4.613 4.660 0.027 0.000 0.313 96 W C -0.646 175.949 176.519 0.126 0.000 1.221 96 W CA 0.744 58.211 57.345 0.203 0.000 1.266 96 W CB -2.087 27.517 29.460 0.240 0.000 1.150 96 W HN 0.137 nan 8.180 nan 0.000 0.496 97 P HA -0.199 nan 4.420 nan 0.000 0.217 97 P C 1.686 179.009 177.300 0.039 0.000 1.150 97 P CA 2.228 65.412 63.100 0.140 0.000 0.832 97 P CB -0.216 31.549 31.700 0.108 0.000 0.787 98 Q N -0.677 119.148 119.800 0.041 0.000 2.050 98 Q HA -0.172 4.184 4.340 0.027 0.000 0.202 98 Q C 2.011 177.976 176.000 -0.059 0.000 0.980 98 Q CA 1.192 56.991 55.803 -0.006 0.000 0.840 98 Q CB -0.688 28.054 28.738 0.007 0.000 0.898 98 Q HN 0.081 nan 8.270 nan 0.000 0.424 99 L N 0.422 121.611 121.223 -0.056 0.000 2.056 99 L HA -0.063 4.293 4.340 0.027 0.000 0.207 99 L C 2.150 178.747 176.870 -0.455 0.000 1.078 99 L CA 2.119 56.854 54.840 -0.174 0.000 0.749 99 L CB -0.820 41.203 42.059 -0.059 0.000 0.901 99 L HN 0.245 nan 8.230 nan 0.000 0.433 100 A N -0.276 122.194 122.820 -0.583 0.000 1.883 100 A HA -0.145 4.191 4.320 0.027 0.000 0.217 100 A C 2.462 179.841 177.584 -0.343 0.000 1.186 100 A CA 2.010 53.607 52.037 -0.733 0.000 0.624 100 A CB -1.302 17.475 19.000 -0.370 0.000 0.822 100 A HN 0.576 nan 8.150 nan 0.000 0.444 101 A N -0.385 122.323 122.820 -0.187 0.000 1.972 101 A HA 0.180 4.516 4.320 0.027 0.000 0.219 101 A C 2.427 179.943 177.584 -0.113 0.000 1.169 101 A CA 1.996 53.967 52.037 -0.111 0.000 0.635 101 A CB -0.861 18.100 19.000 -0.064 0.000 0.810 101 A HN 1.088 nan 8.150 nan 0.000 0.446 102 A N -0.686 122.054 122.820 -0.133 0.000 2.014 102 A HA 0.141 4.477 4.320 0.027 0.000 0.218 102 A C 1.945 179.459 177.584 -0.118 0.000 1.163 102 A CA 1.173 53.145 52.037 -0.109 0.000 0.652 102 A CB -0.380 18.559 19.000 -0.103 0.000 0.808 102 A HN 0.458 nan 8.150 nan 0.000 0.449 103 L N -1.478 119.640 121.223 -0.176 0.000 2.529 103 L HA 0.209 4.565 4.340 0.027 0.000 0.223 103 L C 1.602 178.406 176.870 -0.110 0.000 1.113 103 L CA 0.533 55.281 54.840 -0.155 0.000 0.861 103 L CB -0.066 41.849 42.059 -0.240 0.000 1.012 103 L HN 0.539 nan 8.230 nan 0.000 0.461 104 G N -0.019 108.717 108.800 -0.106 0.000 2.147 104 G HA2 -0.216 3.760 3.960 0.027 0.000 0.244 104 G HA3 -0.216 3.760 3.960 0.027 0.000 0.244 104 G C 0.108 174.974 174.900 -0.057 0.000 1.005 104 G CA -0.167 44.894 45.100 -0.065 0.000 0.713 104 G HN 0.277 nan 8.290 nan 0.000 0.515 105 Q N 0.092 119.835 119.800 -0.095 0.000 2.214 105 Q HA 0.462 4.818 4.340 0.027 0.000 0.251 105 Q C -0.028 175.960 176.000 -0.020 0.000 0.936 105 Q CA -0.622 55.152 55.803 -0.049 0.000 0.894 105 Q CB 1.464 30.158 28.738 -0.073 0.000 1.252 105 Q HN 0.507 nan 8.270 nan 0.000 0.448 106 D N -0.296 120.125 120.400 0.036 0.000 2.389 106 D HA 0.041 4.697 4.640 0.027 0.000 0.247 106 D C 0.616 176.972 176.300 0.094 0.000 1.128 106 D CA 0.203 54.233 54.000 0.050 0.000 0.884 106 D CB 0.954 41.785 40.800 0.052 0.000 1.194 106 D HN 0.364 nan 8.370 nan 0.000 0.441 107 T N 3.137 117.743 114.554 0.086 0.000 2.597 107 T HA -0.238 4.128 4.350 0.027 0.000 0.267 107 T C 1.586 176.397 174.700 0.185 0.000 1.053 107 T CA 1.525 63.707 62.100 0.136 0.000 1.165 107 T CB -0.157 68.773 68.868 0.102 0.000 0.863 107 T HN 0.465 nan 8.240 nan 0.000 0.427 108 K N 0.442 120.920 120.400 0.131 0.000 2.103 108 K HA 0.123 4.459 4.320 0.027 0.000 0.204 108 K C 2.309 178.973 176.600 0.106 0.000 1.052 108 K CA 0.815 57.173 56.287 0.118 0.000 0.945 108 K CB -0.258 32.291 32.500 0.082 0.000 0.722 108 K HN 0.285 nan 8.250 nan 0.000 0.443 109 L N -0.192 121.092 121.223 0.101 0.000 2.141 109 L HA -0.127 4.229 4.340 0.027 0.000 0.209 109 L C 2.258 179.179 176.870 0.085 0.000 1.094 109 L CA 0.766 55.653 54.840 0.079 0.000 0.763 109 L CB -0.347 41.755 42.059 0.072 0.000 0.908 109 L HN 0.106 nan 8.230 nan 0.000 0.437 110 F N 1.095 121.029 119.950 -0.027 0.000 2.113 110 F HA -0.156 4.387 4.527 0.027 0.000 0.297 110 F C 2.491 178.193 175.800 -0.162 0.000 1.103 110 F CA 1.156 59.104 58.000 -0.088 0.000 1.248 110 F CB -0.321 38.632 39.000 -0.078 0.000 0.999 110 F HN -0.022 nan 8.300 nan 0.000 0.475 111 A N 0.052 122.835 122.820 -0.062 0.000 1.908 111 A HA -0.224 4.112 4.320 0.027 0.000 0.218 111 A C 2.007 179.519 177.584 -0.120 0.000 1.181 111 A CA 2.122 54.131 52.037 -0.047 0.000 0.627 111 A CB -1.097 18.109 19.000 0.343 0.000 0.818 111 A HN 0.448 nan 8.150 nan 0.000 0.445 112 D N -0.869 119.499 120.400 -0.053 0.000 2.097 112 D HA -0.155 4.501 4.640 0.027 0.000 0.195 112 D C 2.097 178.324 176.300 -0.121 0.000 0.989 112 D CA 1.270 55.244 54.000 -0.044 0.000 0.827 112 D CB -0.356 40.441 40.800 -0.006 0.000 0.966 112 D HN 0.476 nan 8.370 nan 0.000 0.456 113 R N 0.328 120.711 120.500 -0.195 0.000 2.091 113 R HA -0.134 4.222 4.340 0.027 0.000 0.238 113 R C 2.077 178.183 176.300 -0.324 0.000 1.136 113 R CA 0.929 56.893 56.100 -0.226 0.000 0.959 113 R CB -0.072 30.098 30.300 -0.217 0.000 0.856 113 R HN 0.129 nan 8.270 nan 0.000 0.437 114 I N 1.268 121.492 120.570 -0.577 0.000 2.163 114 I HA -0.206 3.980 4.170 0.027 0.000 0.240 114 I C 2.206 178.169 176.117 -0.256 0.000 1.081 114 I CA 1.267 62.208 61.300 -0.599 0.000 1.353 114 I CB -1.453 35.800 38.000 -1.246 0.000 1.054 114 I HN 0.175 nan 8.210 nan 0.000 0.407 115 E N 0.829 120.946 120.200 -0.139 0.000 2.160 115 E HA -0.243 4.123 4.350 0.027 0.000 0.195 115 E C 2.169 178.766 176.600 -0.005 0.000 0.991 115 E CA 1.210 57.625 56.400 0.025 0.000 0.810 115 E CB -0.176 29.573 29.700 0.081 0.000 0.742 115 E HN 0.622 nan 8.360 nan 0.000 0.466 116 Q N -0.223 119.552 119.800 -0.043 0.000 2.245 116 Q HA 0.037 4.393 4.340 0.027 0.000 0.201 116 Q C 1.293 177.278 176.000 -0.025 0.000 0.955 116 Q CA 0.460 56.247 55.803 -0.027 0.000 0.870 116 Q CB 0.241 28.960 28.738 -0.031 0.000 0.945 116 Q HN 0.156 nan 8.270 nan 0.000 0.461 117 N N -0.378 118.294 118.700 -0.047 0.000 2.235 117 N HA 0.156 4.912 4.740 0.027 0.000 0.209 117 N C 0.900 176.403 175.510 -0.011 0.000 1.122 117 N CA 0.321 53.353 53.050 -0.030 0.000 0.845 117 N CB 0.673 39.130 38.487 -0.050 0.000 1.004 117 N HN 0.130 nan 8.380 nan 0.000 0.499 118 A N 1.691 124.511 122.820 -0.001 0.000 1.971 118 A HA -0.239 4.097 4.320 0.027 0.000 0.222 118 A C 1.850 179.457 177.584 0.038 0.000 1.182 118 A CA 1.791 53.846 52.037 0.030 0.000 0.649 118 A CB -0.187 18.842 19.000 0.047 0.000 0.818 118 A HN 0.333 nan 8.150 nan 0.000 0.458 119 E N -0.145 120.073 120.200 0.031 0.000 2.474 119 E HA 0.104 4.470 4.350 0.027 0.000 0.194 119 E C 0.680 177.303 176.600 0.039 0.000 1.041 119 E CA -0.022 56.398 56.400 0.034 0.000 0.874 119 E CB -0.082 29.634 29.700 0.026 0.000 0.914 119 E HN 0.577 nan 8.360 nan 0.000 0.498 120 R N 0.995 121.520 120.500 0.042 0.000 2.531 120 R HA 0.282 4.638 4.340 0.027 0.000 0.273 120 R C 0.464 176.816 176.300 0.088 0.000 1.070 120 R CA -0.146 55.989 56.100 0.057 0.000 1.112 120 R CB 0.692 31.024 30.300 0.054 0.000 1.049 120 R HN 0.171 nan 8.270 nan 0.000 0.508 121 E N 0.857 121.128 120.200 0.117 0.000 2.476 121 E HA 0.076 4.442 4.350 0.027 0.000 0.199 121 E C -0.596 176.177 176.600 0.289 0.000 1.021 121 E CA 0.256 56.758 56.400 0.170 0.000 0.907 121 E CB 0.546 30.330 29.700 0.139 0.000 0.974 121 E HN 0.333 nan 8.360 nan 0.000 0.489 122 F N 1.368 121.360 119.950 0.070 0.000 2.588 122 F HA 0.382 4.925 4.527 0.026 0.000 0.314 122 F C -1.547 174.252 175.800 -0.001 0.000 1.134 122 F CA -1.150 56.882 58.000 0.053 0.000 0.961 122 F CB 1.316 40.166 39.000 -0.251 0.000 1.239 122 F HN -0.209 nan 8.300 nan 0.000 0.448 123 I N 1.911 122.564 120.570 0.139 0.000 2.802 123 I HA 0.505 4.691 4.170 0.027 0.000 0.298 123 I C -2.014 174.148 176.117 0.074 0.000 1.176 123 I CA -1.031 60.356 61.300 0.145 0.000 1.025 123 I CB 1.891 39.941 38.000 0.083 0.000 1.243 123 I HN 0.394 nan 8.210 nan 0.000 0.424 124 Y N 3.785 124.235 120.300 0.251 0.000 2.304 124 Y HA 0.485 5.052 4.550 0.027 0.000 0.328 124 Y C 0.740 176.729 175.900 0.149 0.000 1.123 124 Y CA -0.354 57.882 58.100 0.227 0.000 1.218 124 Y CB 1.515 40.109 38.460 0.224 0.000 1.207 124 Y HN 0.554 nan 8.280 nan 0.000 0.495 125 L N 2.006 123.416 121.223 0.312 0.000 2.347 125 L HA 0.310 4.667 4.340 0.027 0.000 0.196 125 L C -0.276 176.692 176.870 0.162 0.000 1.072 125 L CA 0.358 55.322 54.840 0.207 0.000 0.817 125 L CB 0.317 42.464 42.059 0.146 0.000 1.029 125 L HN 0.404 nan 8.230 nan 0.000 0.478 126 V N -0.139 119.865 119.914 0.150 0.000 3.077 126 V HA 0.432 4.568 4.120 0.027 0.000 0.299 126 V C -1.465 174.672 176.094 0.072 0.000 1.276 126 V CA -0.609 61.741 62.300 0.084 0.000 0.993 126 V CB 2.551 34.400 31.823 0.043 0.000 1.076 126 V HN 0.167 nan 8.190 nan 0.000 0.434 127 R N 3.303 123.813 120.500 0.016 0.000 2.711 127 R HA 0.656 5.012 4.340 0.027 0.000 0.284 127 R C 0.608 176.908 176.300 0.001 0.000 0.968 127 R CA -0.234 55.858 56.100 -0.013 0.000 0.924 127 R CB 1.809 32.046 30.300 -0.105 0.000 1.162 127 R HN 1.508 nan 8.270 nan 0.000 0.465 128 G N 2.180 110.985 108.800 0.008 0.000 2.272 128 G HA2 -0.256 3.720 3.960 0.027 0.000 0.280 128 G HA3 -0.256 3.720 3.960 0.027 0.000 0.280 128 G C 0.013 174.919 174.900 0.009 0.000 1.067 128 G CA -0.054 45.053 45.100 0.012 0.000 0.902 128 G HN 0.350 nan 8.290 nan 0.000 0.500 129 L N 0.404 121.631 121.223 0.008 0.000 2.453 129 L HA 0.503 4.859 4.340 0.027 0.000 0.261 129 L C 1.700 178.566 176.870 -0.008 0.000 1.179 129 L CA -0.143 54.697 54.840 0.000 0.000 0.813 129 L CB 0.575 42.634 42.059 -0.000 0.000 1.110 129 L HN 0.455 nan 8.230 nan 0.000 0.466 130 T N -1.623 112.922 114.554 -0.014 0.000 2.926 130 T HA 0.100 4.466 4.350 0.027 0.000 0.307 130 T C -1.495 173.192 174.700 -0.022 0.000 1.059 130 T CA -1.370 60.717 62.100 -0.021 0.000 1.122 130 T CB 0.923 69.775 68.868 -0.026 0.000 0.972 130 T HN 0.456 nan 8.240 nan 0.000 0.545 131 P HA -0.158 nan 4.420 nan 0.000 0.217 131 P C 1.040 178.328 177.300 -0.021 0.000 1.151 131 P CA 1.356 64.441 63.100 -0.025 0.000 0.849 131 P CB 0.141 31.825 31.700 -0.027 0.000 0.787 132 E N 0.045 120.232 120.200 -0.022 0.000 2.047 132 E HA -0.170 4.196 4.350 0.027 0.000 0.191 132 E C 2.403 178.989 176.600 -0.022 0.000 0.987 132 E CA 1.187 57.574 56.400 -0.022 0.000 0.799 132 E CB -0.900 28.787 29.700 -0.022 0.000 0.752 132 E HN 0.386 nan 8.360 nan 0.000 0.449 133 Q N -0.245 119.541 119.800 -0.022 0.000 2.061 133 Q HA -0.114 4.242 4.340 0.027 0.000 0.204 133 Q C 2.347 178.333 176.000 -0.024 0.000 0.984 133 Q CA 1.423 57.213 55.803 -0.023 0.000 0.846 133 Q CB -0.415 28.311 28.738 -0.020 0.000 0.902 133 Q HN 0.432 nan 8.270 nan 0.000 0.421 134 G N 0.807 109.596 108.800 -0.019 0.000 2.418 134 G HA2 -0.268 3.708 3.960 0.027 0.000 0.217 134 G HA3 -0.268 3.708 3.960 0.027 0.000 0.217 134 G C 1.058 175.943 174.900 -0.025 0.000 1.158 134 G CA 0.694 45.784 45.100 -0.017 0.000 0.771 134 G HN 0.323 nan 8.290 nan 0.000 0.545 135 E N 0.116 120.301 120.200 -0.024 0.000 2.153 135 E HA -0.055 4.311 4.350 0.027 0.000 0.194 135 E C 2.718 179.299 176.600 -0.032 0.000 0.988 135 E CA 0.544 56.928 56.400 -0.027 0.000 0.811 135 E CB -0.230 29.457 29.700 -0.022 0.000 0.746 135 E HN 0.411 nan 8.360 nan 0.000 0.466 136 G N 0.656 109.437 108.800 -0.032 0.000 2.408 136 G HA2 -0.207 3.769 3.960 0.027 0.000 0.217 136 G HA3 -0.207 3.769 3.960 0.027 0.000 0.217 136 G C 1.689 176.563 174.900 -0.043 0.000 1.150 136 G CA 0.601 45.680 45.100 -0.035 0.000 0.776 136 G HN 0.125 nan 8.290 nan 0.000 0.542 137 V N 1.449 121.334 119.914 -0.048 0.000 2.488 137 V HA -0.044 4.092 4.120 0.027 0.000 0.246 137 V C 2.711 178.763 176.094 -0.071 0.000 1.046 137 V CA 0.697 62.960 62.300 -0.061 0.000 1.053 137 V CB -0.240 31.546 31.823 -0.063 0.000 0.679 137 V HN 0.240 nan 8.190 nan 0.000 0.458 138 I N 1.130 121.658 120.570 -0.069 0.000 2.286 138 I HA -0.167 4.019 4.170 0.027 0.000 0.248 138 I C 2.629 178.702 176.117 -0.073 0.000 1.115 138 I CA 1.796 63.046 61.300 -0.083 0.000 1.392 138 I CB -1.552 36.404 38.000 -0.073 0.000 1.065 138 I HN 0.319 nan 8.210 nan 0.000 0.418 139 A N 0.570 123.357 122.820 -0.055 0.000 2.178 139 A HA -0.105 4.231 4.320 0.027 0.000 0.218 139 A C 2.302 179.859 177.584 -0.047 0.000 1.157 139 A CA 0.882 52.892 52.037 -0.046 0.000 0.689 139 A CB -0.714 18.264 19.000 -0.037 0.000 0.787 139 A HN 0.440 nan 8.150 nan 0.000 0.465 140 L N -1.550 119.642 121.223 -0.053 0.000 2.291 140 L HA -0.046 4.310 4.340 0.027 0.000 0.214 140 L C 0.586 177.426 176.870 -0.050 0.000 1.120 140 L CA 0.765 55.577 54.840 -0.047 0.000 0.799 140 L CB -0.281 41.750 42.059 -0.047 0.000 0.925 140 L HN 0.372 nan 8.230 nan 0.000 0.446 141 K N -0.523 119.837 120.400 -0.067 0.000 3.117 141 K HA -0.144 4.192 4.320 0.027 0.000 0.269 141 K C -0.396 176.156 176.600 -0.079 0.000 1.098 141 K CA -0.075 56.166 56.287 -0.077 0.000 0.785 141 K CB -2.231 30.235 32.500 -0.057 0.000 1.242 141 K HN 0.074 nan 8.250 nan 0.000 0.491 142 V N 1.631 121.493 119.914 -0.086 0.000 2.439 142 V HA 0.083 4.219 4.120 0.027 0.000 0.271 142 V C -1.604 174.419 176.094 -0.118 0.000 1.040 142 V CA -1.161 61.102 62.300 -0.061 0.000 1.002 142 V CB 0.404 32.217 31.823 -0.017 0.000 1.000 142 V HN 0.101 nan 8.190 nan 0.000 0.477 143 P HA 0.201 nan 4.420 nan 0.000 0.265 143 P C 0.955 178.155 177.300 -0.166 0.000 1.193 143 P CA 1.210 64.236 63.100 -0.125 0.000 0.765 143 P CB 0.534 32.203 31.700 -0.052 0.000 0.823 144 G N 1.198 109.800 108.800 -0.331 0.000 2.159 144 G HA2 -0.197 3.779 3.960 0.027 0.000 0.256 144 G HA3 -0.197 3.779 3.960 0.027 0.000 0.256 144 G C -0.011 174.498 174.900 -0.651 0.000 0.977 144 G CA -0.222 44.641 45.100 -0.395 0.000 0.652 144 G HN 0.541 nan 8.290 nan 0.000 0.531 145 V N 0.911 120.390 119.914 -0.725 0.000 2.370 145 V HA 0.708 4.844 4.120 0.027 0.000 0.279 145 V C -0.096 175.467 176.094 -0.886 0.000 1.029 145 V CA -0.646 61.290 62.300 -0.607 0.000 0.870 145 V CB 0.908 32.550 31.823 -0.301 0.000 0.984 145 V HN 0.274 nan 8.190 nan 0.000 0.451 146 Y N 2.009 121.892 120.300 -0.694 0.000 2.602 146 Y HA 0.689 5.255 4.550 0.027 0.000 0.342 146 Y C 0.466 176.090 175.900 -0.460 0.000 1.029 146 Y CA -0.807 56.864 58.100 -0.716 0.000 1.080 146 Y CB 2.287 39.945 38.460 -1.338 0.000 1.284 146 Y HN 0.606 nan 8.280 nan 0.000 0.485 147 S N 1.146 116.849 115.700 0.005 0.000 2.566 147 S HA 0.848 5.334 4.470 0.027 0.000 0.298 147 S C -1.245 173.508 174.600 0.255 0.000 1.083 147 S CA -0.684 57.587 58.200 0.118 0.000 0.978 147 S CB 1.422 64.654 63.200 0.054 0.000 1.073 147 S HN 0.564 nan 8.310 nan 0.000 0.491 148 I N 1.725 122.455 120.570 0.266 0.000 2.499 148 I HA 0.317 4.503 4.170 0.027 0.000 0.288 148 I C -0.691 175.493 176.117 0.111 0.000 1.048 148 I CA -0.637 60.804 61.300 0.234 0.000 1.062 148 I CB 2.056 40.241 38.000 0.310 0.000 1.238 148 I HN 0.627 nan 8.210 nan 0.000 0.426 149 E N 6.777 127.003 120.200 0.042 0.000 2.217 149 E HA 0.280 4.646 4.350 0.027 0.000 0.279 149 E C -0.450 176.063 176.600 -0.144 0.000 1.068 149 E CA 0.078 56.435 56.400 -0.071 0.000 0.882 149 E CB 1.231 30.878 29.700 -0.089 0.000 1.039 149 E HN 0.519 nan 8.360 nan 0.000 0.418 150 E N 1.529 121.600 120.200 -0.214 0.000 2.447 150 E HA 0.583 4.949 4.350 0.027 0.000 0.251 150 E C -0.633 175.675 176.600 -0.487 0.000 0.910 150 E CA -0.881 55.392 56.400 -0.213 0.000 0.841 150 E CB 1.232 30.919 29.700 -0.022 0.000 1.403 150 E HN 0.209 nan 8.360 nan 0.000 0.400 151 F N 0.108 120.083 119.950 0.041 0.000 2.565 151 F HA 0.496 5.039 4.527 0.026 0.000 0.313 151 F C 0.010 175.817 175.800 0.012 0.000 1.091 151 F CA -0.782 57.231 58.000 0.022 0.000 0.915 151 F CB 2.222 41.218 39.000 -0.006 0.000 1.208 151 F HN 0.059 nan 8.300 nan 0.000 0.453 152 R N 1.870 122.490 120.500 0.201 0.000 2.673 152 R HA 0.503 4.859 4.340 0.027 0.000 0.281 152 R C -0.991 175.361 176.300 0.087 0.000 0.991 152 R CA -0.991 55.182 56.100 0.121 0.000 0.896 152 R CB 1.539 31.893 30.300 0.089 0.000 1.201 152 R HN 0.565 nan 8.270 nan 0.000 0.457 153 R N 2.737 123.256 120.500 0.031 0.000 2.438 153 R HA 0.190 4.546 4.340 0.027 0.000 0.287 153 R C -0.756 175.430 176.300 -0.189 0.000 1.077 153 R CA -0.061 55.948 56.100 -0.152 0.000 1.034 153 R CB 0.368 30.508 30.300 -0.267 0.000 0.993 153 R HN 0.403 nan 8.270 nan 0.000 0.459 154 F N 3.050 122.753 119.950 -0.412 0.000 2.495 154 F HA 0.341 4.884 4.527 0.027 0.000 0.327 154 F C -1.198 174.304 175.800 -0.498 0.000 1.103 154 F CA -1.280 56.533 58.000 -0.312 0.000 0.949 154 F CB 1.033 39.965 39.000 -0.114 0.000 1.142 154 F HN 0.364 nan 8.300 nan 0.000 0.457 155 Y N 7.355 127.132 120.300 -0.872 0.000 2.721 155 Y HA 0.355 4.922 4.550 0.028 0.000 0.328 155 Y C -1.895 173.416 175.900 -0.982 0.000 1.003 155 Y CA -2.330 55.360 58.100 -0.683 0.000 1.275 155 Y CB 0.670 38.932 38.460 -0.329 0.000 1.097 155 Y HN 0.475 nan 8.280 nan 0.000 0.514 156 P HA -0.219 nan 4.420 nan 0.000 0.217 156 P C 1.173 178.396 177.300 -0.128 0.000 1.148 156 P CA 1.825 64.679 63.100 -0.411 0.000 0.828 156 P CB 0.416 32.082 31.700 -0.057 0.000 0.783 157 A N -1.603 121.149 122.820 -0.114 0.000 2.251 157 A HA 0.455 4.791 4.320 0.027 0.000 0.209 157 A C 1.607 179.089 177.584 -0.171 0.000 1.187 157 A CA 0.818 52.801 52.037 -0.089 0.000 0.823 157 A CB -1.211 17.682 19.000 -0.177 0.000 0.846 157 A HN 0.269 nan 8.150 nan 0.000 0.486 158 G N 1.294 109.993 108.800 -0.169 0.000 2.660 158 G HA2 -0.498 3.478 3.960 0.027 0.000 0.321 158 G HA3 -0.498 3.478 3.960 0.027 0.000 0.321 158 G C 0.939 175.659 174.900 -0.300 0.000 1.246 158 G CA 1.198 46.190 45.100 -0.181 0.000 1.000 158 G HN 1.003 nan 8.290 nan 0.000 0.550 159 E N 0.344 120.366 120.200 -0.296 0.000 2.333 159 E HA 0.095 4.461 4.350 0.027 0.000 0.198 159 E C 2.348 178.665 176.600 -0.472 0.000 1.007 159 E CA 1.504 57.680 56.400 -0.374 0.000 0.845 159 E CB -0.154 29.422 29.700 -0.206 0.000 0.766 159 E HN 0.429 nan 8.360 nan 0.000 0.507 160 V N 0.982 120.547 119.914 -0.582 0.000 2.427 160 V HA -0.150 3.986 4.120 0.027 0.000 0.248 160 V C 1.649 177.442 176.094 -0.501 0.000 1.051 160 V CA 1.490 63.299 62.300 -0.818 0.000 1.048 160 V CB 0.237 31.465 31.823 -0.991 0.000 0.666 160 V HN 0.375 nan 8.190 nan 0.000 0.456 161 V N -1.348 118.332 119.914 -0.390 0.000 2.991 161 V HA 0.490 4.626 4.120 0.027 0.000 0.355 161 V C 1.662 177.597 176.094 -0.266 0.000 1.384 161 V CA 0.263 62.411 62.300 -0.253 0.000 1.171 161 V CB -0.095 31.616 31.823 -0.187 0.000 1.190 161 V HN 0.284 nan 8.190 nan 0.000 0.540 162 A N 0.443 123.003 122.820 -0.434 0.000 1.883 162 A HA -0.222 4.114 4.320 0.027 0.000 0.217 162 A C 1.953 179.313 177.584 -0.373 0.000 1.186 162 A CA 2.547 54.209 52.037 -0.626 0.000 0.624 162 A CB -0.647 17.626 19.000 -1.212 0.000 0.822 162 A HN 0.712 nan 8.150 nan 0.000 0.444 163 H N -0.703 118.324 119.070 -0.070 0.000 2.363 163 H HA 0.177 4.748 4.556 0.026 0.000 0.301 163 H C 2.460 177.863 175.328 0.125 0.000 1.074 163 H CA 1.148 57.249 56.048 0.090 0.000 1.354 163 H CB -0.091 29.730 29.762 0.098 0.000 1.397 163 H HN 0.540 nan 8.280 nan 0.000 0.516 164 A N 0.621 123.547 122.820 0.175 0.000 1.841 164 A HA -0.127 4.209 4.320 0.027 0.000 0.214 164 A C 2.530 180.253 177.584 0.233 0.000 1.195 164 A CA 1.715 53.877 52.037 0.209 0.000 0.611 164 A CB -0.860 18.192 19.000 0.085 0.000 0.835 164 A HN 0.216 nan 8.150 nan 0.000 0.443 165 V N -0.680 119.280 119.914 0.077 0.000 2.358 165 V HA 0.178 4.314 4.120 0.027 0.000 0.246 165 V C 1.877 177.977 176.094 0.010 0.000 1.047 165 V CA 1.265 63.591 62.300 0.044 0.000 1.035 165 V CB -1.981 29.841 31.823 -0.002 0.000 0.658 165 V HN 1.292 nan 8.190 nan 0.000 0.452 166 G N 0.578 109.360 108.800 -0.031 0.000 2.553 166 G HA2 -0.183 3.793 3.960 0.027 0.000 0.242 166 G HA3 -0.183 3.793 3.960 0.027 0.000 0.242 166 G C -0.484 174.371 174.900 -0.076 0.000 1.277 166 G CA 0.092 45.160 45.100 -0.054 0.000 0.910 166 G HN 1.238 nan 8.290 nan 0.000 0.576 167 F N -2.160 117.750 119.950 -0.067 0.000 2.713 167 F HA 0.800 5.343 4.527 0.025 0.000 0.311 167 F C 0.136 175.994 175.800 0.096 0.000 1.141 167 F CA -0.392 57.598 58.000 -0.017 0.000 0.939 167 F CB 0.987 39.958 39.000 -0.049 0.000 1.325 167 F HN 1.128 nan 8.300 nan 0.000 0.453 168 T N -1.145 113.659 114.554 0.418 0.000 2.927 168 T HA 0.575 4.941 4.350 0.027 0.000 0.281 168 T C -0.542 174.361 174.700 0.339 0.000 0.998 168 T CA -0.425 61.836 62.100 0.268 0.000 1.019 168 T CB 1.525 70.522 68.868 0.214 0.000 1.061 168 T HN 0.791 nan 8.240 nan 0.000 0.518 169 D N 0.280 120.805 120.400 0.209 0.000 2.507 169 D HA 0.181 4.837 4.640 0.027 0.000 0.280 169 D C 1.876 178.250 176.300 0.123 0.000 1.219 169 D CA -0.364 53.745 54.000 0.182 0.000 1.085 169 D CB -0.304 40.569 40.800 0.121 0.000 1.134 169 D HN 0.460 nan 8.370 nan 0.000 0.583 170 V N -2.686 117.274 119.914 0.077 0.000 2.594 170 V HA -0.127 4.009 4.120 0.027 0.000 0.253 170 V C 0.970 177.080 176.094 0.027 0.000 1.069 170 V CA 1.728 64.051 62.300 0.038 0.000 1.082 170 V CB -0.733 31.091 31.823 0.001 0.000 0.680 170 V HN 0.365 nan 8.190 nan 0.000 0.469 171 D N -0.033 120.388 120.400 0.034 0.000 2.340 171 D HA 0.061 4.717 4.640 0.027 0.000 0.220 171 D C 0.974 177.306 176.300 0.054 0.000 1.039 171 D CA 1.105 55.124 54.000 0.032 0.000 0.866 171 D CB -0.101 40.714 40.800 0.024 0.000 0.913 171 D HN 0.703 nan 8.370 nan 0.000 0.523 172 D N 0.368 120.812 120.400 0.073 0.000 2.981 172 D HA -0.212 4.444 4.640 0.027 0.000 0.223 172 D C -0.171 176.166 176.300 0.062 0.000 1.151 172 D CA 0.516 54.564 54.000 0.081 0.000 0.827 172 D CB -0.778 40.076 40.800 0.090 0.000 1.101 172 D HN 0.102 nan 8.370 nan 0.000 0.426 173 R N -0.343 120.191 120.500 0.058 0.000 2.346 173 R HA 0.648 5.004 4.340 0.027 0.000 0.311 173 R C 0.662 176.981 176.300 0.031 0.000 0.983 173 R CA 0.099 56.219 56.100 0.035 0.000 0.880 173 R CB 1.326 31.639 30.300 0.021 0.000 1.100 173 R HN 0.122 nan 8.270 nan 0.000 0.453 174 G N 2.790 111.596 108.800 0.010 0.000 2.254 174 G HA2 -0.029 3.947 3.960 0.027 0.000 0.253 174 G HA3 -0.029 3.947 3.960 0.027 0.000 0.253 174 G C 0.171 175.016 174.900 -0.093 0.000 1.246 174 G CA -0.161 44.923 45.100 -0.025 0.000 0.946 174 G HN 0.696 nan 8.290 nan 0.000 0.474 175 R N 1.057 121.443 120.500 -0.189 0.000 2.221 175 R HA 0.180 4.536 4.340 0.027 0.000 0.195 175 R C 0.066 176.111 176.300 -0.424 0.000 0.956 175 R CA 0.426 56.356 56.100 -0.283 0.000 1.064 175 R CB 0.476 30.609 30.300 -0.277 0.000 1.049 175 R HN 0.562 nan 8.270 nan 0.000 0.534 176 E N -1.987 117.878 120.200 -0.558 0.000 2.429 176 E HA 0.460 4.826 4.350 0.027 0.000 0.276 176 E C -0.380 176.045 176.600 -0.292 0.000 0.953 176 E CA 0.299 56.433 56.400 -0.444 0.000 0.787 176 E CB 1.800 31.143 29.700 -0.594 0.000 1.307 176 E HN 0.233 nan 8.360 nan 0.000 0.458 177 G N 2.015 110.684 108.800 -0.218 0.000 2.614 177 G HA2 -0.342 3.634 3.960 0.027 0.000 0.303 177 G HA3 -0.342 3.634 3.960 0.027 0.000 0.303 177 G C 1.072 175.705 174.900 -0.445 0.000 1.270 177 G CA 0.298 45.260 45.100 -0.230 0.000 0.988 177 G HN 0.481 nan 8.290 nan 0.000 0.551 178 I N 1.610 122.095 120.570 -0.142 0.000 2.179 178 I HA -0.096 4.090 4.170 0.027 0.000 0.242 178 I C 2.811 178.962 176.117 0.056 0.000 1.088 178 I CA 2.224 63.541 61.300 0.028 0.000 1.357 178 I CB -1.287 36.809 38.000 0.160 0.000 1.051 178 I HN 0.557 nan 8.210 nan 0.000 0.409 179 E N 0.397 120.610 120.200 0.022 0.000 2.114 179 E HA -0.273 4.093 4.350 0.027 0.000 0.199 179 E C 2.139 178.729 176.600 -0.017 0.000 1.008 179 E CA 1.414 57.835 56.400 0.036 0.000 0.810 179 E CB -0.389 29.333 29.700 0.036 0.000 0.739 179 E HN 0.346 nan 8.360 nan 0.000 0.456 180 L N 0.405 121.558 121.223 -0.116 0.000 2.084 180 L HA 0.089 4.445 4.340 0.027 0.000 0.202 180 L C 2.265 179.030 176.870 -0.174 0.000 1.074 180 L CA 1.929 56.679 54.840 -0.149 0.000 0.757 180 L CB -0.892 41.043 42.059 -0.207 0.000 0.918 180 L HN 0.013 nan 8.230 nan 0.000 0.444 181 A N -0.650 122.003 122.820 -0.277 0.000 1.927 181 A HA -0.245 4.091 4.320 0.027 0.000 0.220 181 A C 1.707 179.004 177.584 -0.479 0.000 1.185 181 A CA 2.308 54.100 52.037 -0.409 0.000 0.639 181 A CB -1.054 17.627 19.000 -0.532 0.000 0.820 181 A HN 0.497 nan 8.150 nan 0.000 0.451 182 F N -0.910 118.984 119.950 -0.095 0.000 2.708 182 F HA 0.184 4.726 4.527 0.026 0.000 0.300 182 F C 1.276 177.109 175.800 0.055 0.000 1.118 182 F CA -0.204 57.794 58.000 -0.004 0.000 1.307 182 F CB 0.073 39.079 39.000 0.009 0.000 0.986 182 F HN 0.233 nan 8.300 nan 0.000 0.522 183 D N 1.161 121.611 120.400 0.085 0.000 2.149 183 D HA -0.287 4.369 4.640 0.027 0.000 0.194 183 D C 2.204 178.558 176.300 0.091 0.000 1.001 183 D CA 1.899 55.939 54.000 0.067 0.000 0.849 183 D CB 0.160 40.961 40.800 0.001 0.000 0.939 183 D HN 0.480 nan 8.370 nan 0.000 0.449 184 E N -0.866 119.391 120.200 0.096 0.000 2.077 184 E HA -0.181 4.185 4.350 0.027 0.000 0.193 184 E C 2.047 178.749 176.600 0.171 0.000 0.989 184 E CA 0.838 57.300 56.400 0.103 0.000 0.800 184 E CB -0.364 29.385 29.700 0.081 0.000 0.746 184 E HN 0.556 nan 8.360 nan 0.000 0.452 185 W N 1.012 122.351 121.300 0.066 0.000 2.379 185 W HA -0.174 4.502 4.660 0.027 0.000 0.307 185 W C 1.651 178.200 176.519 0.049 0.000 1.200 185 W CA 1.052 58.447 57.345 0.082 0.000 1.297 185 W CB -0.133 29.430 29.460 0.172 0.000 1.140 185 W HN 0.141 nan 8.180 nan 0.000 0.507 186 L N 0.571 121.924 121.223 0.218 0.000 2.131 186 L HA -0.093 4.263 4.340 0.027 0.000 0.206 186 L C 2.825 179.680 176.870 -0.024 0.000 1.087 186 L CA 1.163 56.050 54.840 0.078 0.000 0.767 186 L CB -1.244 40.894 42.059 0.131 0.000 0.917 186 L HN -0.125 nan 8.230 nan 0.000 0.441 187 A N -0.211 122.606 122.820 -0.005 0.000 1.898 187 A HA 0.203 4.539 4.320 0.027 0.000 0.216 187 A C 1.677 179.225 177.584 -0.059 0.000 1.181 187 A CA 1.452 53.470 52.037 -0.031 0.000 0.620 187 A CB -0.777 18.220 19.000 -0.006 0.000 0.819 187 A HN 0.502 nan 8.150 nan 0.000 0.442 188 G N -2.170 106.588 108.800 -0.069 0.000 2.509 188 G HA2 -0.028 3.948 3.960 0.027 0.000 0.256 188 G HA3 -0.028 3.948 3.960 0.027 0.000 0.256 188 G C 0.063 174.936 174.900 -0.045 0.000 1.152 188 G CA 0.411 45.463 45.100 -0.079 0.000 0.951 188 G HN 1.712 nan 8.290 nan 0.000 0.559 189 V N 2.396 122.290 119.914 -0.033 0.000 2.655 189 V HA 0.647 4.783 4.120 0.027 0.000 0.301 189 V C -2.389 173.704 176.094 -0.001 0.000 1.082 189 V CA -1.152 61.138 62.300 -0.018 0.000 0.899 189 V CB 2.215 34.025 31.823 -0.021 0.000 1.014 189 V HN 0.726 nan 8.190 nan 0.000 0.429 190 P HA 0.291 nan 4.420 nan 0.000 0.267 190 P C 0.283 177.595 177.300 0.020 0.000 1.205 190 P CA 0.455 63.571 63.100 0.025 0.000 0.765 190 P CB 0.735 32.449 31.700 0.024 0.000 0.828 191 G N 2.803 111.625 108.800 0.037 0.000 2.616 191 G HA2 0.375 4.351 3.960 0.027 0.000 0.268 191 G HA3 0.375 4.351 3.960 0.027 0.000 0.268 191 G C -0.684 174.234 174.900 0.031 0.000 1.213 191 G CA -0.484 44.636 45.100 0.033 0.000 0.926 191 G HN 0.345 nan 8.290 nan 0.000 0.523 192 K N 0.058 120.478 120.400 0.034 0.000 2.482 192 K HA 0.325 4.661 4.320 0.027 0.000 0.251 192 K C -0.738 175.926 176.600 0.106 0.000 0.936 192 K CA -0.622 55.696 56.287 0.052 0.000 0.791 192 K CB 2.754 35.245 32.500 -0.015 0.000 1.213 192 K HN 0.797 nan 8.250 nan 0.000 0.428 193 R N 1.597 122.180 120.500 0.138 0.000 2.476 193 R HA 0.294 4.650 4.340 0.027 0.000 0.305 193 R C -0.600 175.763 176.300 0.105 0.000 0.965 193 R CA -0.866 55.305 56.100 0.119 0.000 0.867 193 R CB 1.819 32.163 30.300 0.072 0.000 1.176 193 R HN 0.471 nan 8.270 nan 0.000 0.447 194 Q N 2.873 122.691 119.800 0.031 0.000 2.314 194 Q HA 0.292 4.648 4.340 0.027 0.000 0.258 194 Q C -0.238 175.668 176.000 -0.157 0.000 0.954 194 Q CA -0.635 54.998 55.803 -0.283 0.000 0.890 194 Q CB 1.470 30.024 28.738 -0.307 0.000 1.210 194 Q HN 0.631 nan 8.270 nan 0.000 0.410 195 V N 1.678 121.484 119.914 -0.181 0.000 3.019 195 V HA 0.717 4.853 4.120 0.027 0.000 0.317 195 V C -1.085 174.960 176.094 -0.082 0.000 1.094 195 V CA -1.173 61.074 62.300 -0.087 0.000 1.000 195 V CB 1.704 33.501 31.823 -0.045 0.000 1.060 195 V HN 0.719 nan 8.190 nan 0.000 0.443 196 L N 2.164 123.363 121.223 -0.040 0.000 2.325 196 L HA 0.753 5.109 4.340 0.027 0.000 0.281 196 L C -0.447 176.419 176.870 -0.007 0.000 1.004 196 L CA -0.144 54.681 54.840 -0.026 0.000 0.823 196 L CB 1.301 43.351 42.059 -0.014 0.000 1.236 196 L HN 0.879 nan 8.230 nan 0.000 0.415 197 K N 2.928 123.326 120.400 -0.002 0.000 2.371 197 K HA 0.496 4.832 4.320 0.027 0.000 0.251 197 K C -1.124 175.489 176.600 0.022 0.000 0.934 197 K CA -0.898 55.399 56.287 0.018 0.000 0.798 197 K CB 1.720 34.234 32.500 0.024 0.000 1.204 197 K HN 0.724 nan 8.250 nan 0.000 0.427 198 D N 0.346 120.767 120.400 0.034 0.000 2.393 198 D HA 0.047 4.703 4.640 0.027 0.000 0.246 198 D C 0.592 176.911 176.300 0.033 0.000 1.275 198 D CA -0.425 53.593 54.000 0.030 0.000 0.979 198 D CB 0.600 41.420 40.800 0.034 0.000 1.101 198 D HN 0.341 nan 8.370 nan 0.000 0.505 199 R N -0.780 119.737 120.500 0.028 0.000 2.328 199 R HA -0.015 4.341 4.340 0.027 0.000 0.207 199 R C 1.404 177.726 176.300 0.038 0.000 1.056 199 R CA 0.610 56.727 56.100 0.028 0.000 1.016 199 R CB -0.242 30.071 30.300 0.022 0.000 0.872 199 R HN 0.414 nan 8.270 nan 0.000 0.471 200 R N -0.348 120.180 120.500 0.047 0.000 2.317 200 R HA 0.107 4.463 4.340 0.027 0.000 0.208 200 R C 1.059 177.408 176.300 0.080 0.000 0.914 200 R CA 0.503 56.638 56.100 0.058 0.000 1.060 200 R CB 0.582 30.916 30.300 0.056 0.000 1.015 200 R HN 0.321 nan 8.270 nan 0.000 0.498 201 G N 1.891 110.739 108.800 0.079 0.000 2.179 201 G HA2 -0.375 3.601 3.960 0.027 0.000 0.260 201 G HA3 -0.375 3.601 3.960 0.027 0.000 0.260 201 G C 0.197 175.170 174.900 0.121 0.000 0.977 201 G CA 0.093 45.255 45.100 0.103 0.000 0.641 201 G HN 0.391 nan 8.290 nan 0.000 0.533 202 R N 0.892 121.462 120.500 0.116 0.000 2.483 202 R HA 0.319 4.675 4.340 0.027 0.000 0.329 202 R C 0.484 176.842 176.300 0.096 0.000 0.961 202 R CA -0.139 56.051 56.100 0.149 0.000 1.041 202 R CB 0.120 30.497 30.300 0.129 0.000 0.930 202 R HN 0.102 nan 8.270 nan 0.000 0.413 203 V N 8.081 128.009 119.914 0.023 0.000 2.450 203 V HA -0.067 4.069 4.120 0.027 0.000 0.281 203 V C 1.522 177.653 176.094 0.063 0.000 1.019 203 V CA 0.498 62.776 62.300 -0.037 0.000 1.062 203 V CB 0.465 32.146 31.823 -0.237 0.000 0.979 203 V HN 0.790 nan 8.190 nan 0.000 0.477 204 I N 4.140 124.737 120.570 0.046 0.000 2.490 204 I HA 0.111 4.297 4.170 0.027 0.000 0.234 204 I C 1.106 177.251 176.117 0.046 0.000 1.066 204 I CA 0.923 62.254 61.300 0.051 0.000 1.405 204 I CB 0.040 38.060 38.000 0.033 0.000 1.191 204 I HN 0.657 nan 8.210 nan 0.000 0.433 205 K N 0.361 120.778 120.400 0.029 0.000 2.509 205 K HA 0.308 4.644 4.320 0.027 0.000 0.266 205 K C -1.632 174.978 176.600 0.017 0.000 0.987 205 K CA -0.771 55.532 56.287 0.027 0.000 0.868 205 K CB 2.024 34.536 32.500 0.020 0.000 1.421 205 K HN -0.222 nan 8.250 nan 0.000 0.444 206 D N 1.981 122.395 120.400 0.023 0.000 2.325 206 D HA 0.109 4.765 4.640 0.027 0.000 0.251 206 D C 1.151 177.455 176.300 0.007 0.000 1.196 206 D CA -0.267 53.743 54.000 0.017 0.000 0.866 206 D CB 1.782 42.601 40.800 0.032 0.000 1.101 206 D HN 0.353 nan 8.370 nan 0.000 0.476 207 V N 3.144 123.052 119.914 -0.011 0.000 2.270 207 V HA -0.133 4.003 4.120 0.027 0.000 0.245 207 V C 1.015 177.111 176.094 0.002 0.000 1.043 207 V CA 1.502 63.795 62.300 -0.013 0.000 1.014 207 V CB -0.375 31.426 31.823 -0.037 0.000 0.645 207 V HN 0.690 nan 8.190 nan 0.000 0.447 208 Q N -0.797 119.007 119.800 0.008 0.000 2.633 208 Q HA 0.430 4.786 4.340 0.027 0.000 0.289 208 Q C -1.429 174.597 176.000 0.043 0.000 0.940 208 Q CA -0.725 55.093 55.803 0.026 0.000 0.785 208 Q CB 2.204 30.960 28.738 0.029 0.000 1.467 208 Q HN 0.091 nan 8.270 nan 0.000 0.401 209 V N 0.004 119.946 119.914 0.046 0.000 2.267 209 V HA 0.217 4.353 4.120 0.027 0.000 0.254 209 V C 0.910 177.038 176.094 0.057 0.000 1.144 209 V CA 0.051 62.383 62.300 0.053 0.000 0.992 209 V CB -0.323 31.526 31.823 0.044 0.000 1.199 209 V HN 0.893 nan 8.190 nan 0.000 0.493 210 T N 2.239 116.844 114.554 0.084 0.000 2.607 210 T HA -0.152 4.214 4.350 0.027 0.000 0.267 210 T C 0.892 175.614 174.700 0.035 0.000 1.049 210 T CA 1.727 63.874 62.100 0.077 0.000 1.162 210 T CB -0.072 68.874 68.868 0.129 0.000 0.863 210 T HN 0.559 nan 8.240 nan 0.000 0.424 211 K N 1.803 122.219 120.400 0.026 0.000 2.413 211 K HA 0.297 4.633 4.320 0.027 0.000 0.257 211 K C -0.960 175.653 176.600 0.020 0.000 0.946 211 K CA -0.445 55.848 56.287 0.010 0.000 0.823 211 K CB 0.747 33.241 32.500 -0.011 0.000 1.109 211 K HN 0.060 nan 8.250 nan 0.000 0.427 212 N N 1.888 120.599 118.700 0.018 0.000 2.513 212 N HA 0.114 4.870 4.740 0.027 0.000 0.268 212 N C -0.679 174.844 175.510 0.021 0.000 1.180 212 N CA -0.022 53.041 53.050 0.023 0.000 0.948 212 N CB 1.204 39.701 38.487 0.018 0.000 1.083 212 N HN 0.637 nan 8.380 nan 0.000 0.455 213 A N 3.052 125.893 122.820 0.034 0.000 2.492 213 A HA 0.073 4.409 4.320 0.027 0.000 0.254 213 A C 0.172 177.767 177.584 0.018 0.000 1.091 213 A CA 0.156 52.214 52.037 0.036 0.000 0.768 213 A CB 0.120 19.162 19.000 0.071 0.000 1.028 213 A HN 0.560 nan 8.150 nan 0.000 0.498 214 K N 4.501 124.900 120.400 -0.002 0.000 2.263 214 K HA 0.370 4.706 4.320 0.027 0.000 0.272 214 K C -2.581 173.997 176.600 -0.037 0.000 1.033 214 K CA -1.709 54.564 56.287 -0.024 0.000 0.884 214 K CB 1.429 33.907 32.500 -0.037 0.000 1.107 214 K HN 0.534 nan 8.250 nan 0.000 0.460 215 P HA -0.009 nan 4.420 nan 0.000 0.272 215 P C 0.169 177.412 177.300 -0.094 0.000 1.230 215 P CA -0.289 62.784 63.100 -0.045 0.000 0.788 215 P CB 0.634 32.322 31.700 -0.020 0.000 0.949 216 G N 1.634 110.371 108.800 -0.106 0.000 2.636 216 G HA2 0.215 4.191 3.960 0.027 0.000 0.246 216 G HA3 0.215 4.191 3.960 0.027 0.000 0.246 216 G C -0.440 174.329 174.900 -0.218 0.000 1.216 216 G CA -0.339 44.661 45.100 -0.167 0.000 0.854 216 G HN 0.368 nan 8.290 nan 0.000 0.572 217 K N 0.030 120.181 120.400 -0.415 0.000 2.110 217 K HA 0.432 4.768 4.320 0.027 0.000 0.263 217 K C 0.547 177.041 176.600 -0.178 0.000 0.975 217 K CA -0.261 55.734 56.287 -0.488 0.000 0.895 217 K CB 1.273 33.063 32.500 -1.183 0.000 1.060 217 K HN 0.433 nan 8.250 nan 0.000 0.448 218 T N 1.961 116.520 114.554 0.008 0.000 2.932 218 T HA 0.140 4.506 4.350 0.027 0.000 0.312 218 T C -0.559 174.329 174.700 0.314 0.000 1.071 218 T CA -0.088 62.088 62.100 0.127 0.000 1.128 218 T CB 0.212 69.135 68.868 0.091 0.000 0.984 218 T HN 0.221 nan 8.240 nan 0.000 0.549 219 L N 2.451 123.786 121.223 0.188 0.000 2.404 219 L HA 0.655 5.011 4.340 0.027 0.000 0.272 219 L C -0.555 176.306 176.870 -0.015 0.000 0.980 219 L CA -0.582 54.310 54.840 0.087 0.000 0.836 219 L CB 1.092 43.158 42.059 0.012 0.000 1.238 219 L HN 0.759 nan 8.230 nan 0.000 0.408 220 A N 6.341 129.133 122.820 -0.046 0.000 2.260 220 A HA 0.658 4.994 4.320 0.027 0.000 0.312 220 A C -0.380 177.145 177.584 -0.099 0.000 1.321 220 A CA -0.506 51.502 52.037 -0.048 0.000 0.928 220 A CB -0.011 18.976 19.000 -0.022 0.000 1.158 220 A HN 0.746 nan 8.150 nan 0.000 0.542 221 L N 2.063 123.236 121.223 -0.082 0.000 2.475 221 L HA 0.221 4.577 4.340 0.027 0.000 0.253 221 L C 1.811 178.648 176.870 -0.055 0.000 1.198 221 L CA 0.006 54.795 54.840 -0.085 0.000 0.814 221 L CB 0.977 43.007 42.059 -0.050 0.000 1.134 221 L HN 0.891 nan 8.230 nan 0.000 0.478 222 S N -0.205 115.466 115.700 -0.047 0.000 2.489 222 S HA 0.064 4.550 4.470 0.027 0.000 0.228 222 S C 0.847 175.435 174.600 -0.020 0.000 0.995 222 S CA -0.085 58.096 58.200 -0.032 0.000 0.934 222 S CB -0.164 63.018 63.200 -0.031 0.000 0.771 222 S HN 0.326 nan 8.310 nan 0.000 0.522 223 I N 3.736 124.294 120.570 -0.021 0.000 2.741 223 I HA 0.110 4.296 4.170 0.027 0.000 0.288 223 I C 0.290 176.403 176.117 -0.007 0.000 1.192 223 I CA 0.224 61.514 61.300 -0.016 0.000 1.426 223 I CB -0.203 37.784 38.000 -0.022 0.000 1.367 223 I HN 0.268 nan 8.210 nan 0.000 0.563 224 D N 6.293 126.694 120.400 0.001 0.000 2.359 224 D HA 0.055 4.711 4.640 0.027 0.000 0.230 224 D C 0.927 177.242 176.300 0.025 0.000 1.118 224 D CA -0.526 53.483 54.000 0.015 0.000 0.844 224 D CB 1.281 42.091 40.800 0.017 0.000 1.059 224 D HN 0.351 nan 8.370 nan 0.000 0.493 225 L N 5.635 126.881 121.223 0.039 0.000 2.081 225 L HA -0.176 4.180 4.340 0.027 0.000 0.212 225 L C 2.207 179.176 176.870 0.166 0.000 1.080 225 L CA 1.760 56.642 54.840 0.070 0.000 0.754 225 L CB -0.184 41.938 42.059 0.105 0.000 0.893 225 L HN 0.398 nan 8.230 nan 0.000 0.433 226 R N -1.401 119.182 120.500 0.139 0.000 2.073 226 R HA -0.159 4.197 4.340 0.027 0.000 0.234 226 R C 2.136 178.509 176.300 0.121 0.000 1.134 226 R CA 1.480 57.662 56.100 0.138 0.000 0.952 226 R CB -0.648 29.695 30.300 0.071 0.000 0.850 226 R HN 0.252 nan 8.270 nan 0.000 0.433 227 L N 0.782 122.047 121.223 0.071 0.000 2.093 227 L HA -0.151 4.205 4.340 0.027 0.000 0.208 227 L C 2.591 179.491 176.870 0.051 0.000 1.085 227 L CA 1.558 56.425 54.840 0.045 0.000 0.755 227 L CB -0.523 41.548 42.059 0.020 0.000 0.904 227 L HN 0.102 nan 8.230 nan 0.000 0.435 228 Q N -1.364 118.457 119.800 0.035 0.000 2.084 228 Q HA -0.237 4.119 4.340 0.027 0.000 0.202 228 Q C 2.189 178.187 176.000 -0.003 0.000 0.978 228 Q CA 1.894 57.688 55.803 -0.016 0.000 0.844 228 Q CB -0.407 28.276 28.738 -0.092 0.000 0.898 228 Q HN 0.483 nan 8.270 nan 0.000 0.426 229 Y N -0.470 119.848 120.300 0.029 0.000 2.181 229 Y HA -0.180 4.386 4.550 0.026 0.000 0.288 229 Y C 1.943 177.897 175.900 0.090 0.000 1.146 229 Y CA 1.338 59.471 58.100 0.055 0.000 1.164 229 Y CB -0.395 38.081 38.460 0.026 0.000 0.982 229 Y HN 0.259 nan 8.280 nan 0.000 0.515 230 L N -0.021 121.325 121.223 0.205 0.000 2.017 230 L HA -0.136 4.220 4.340 0.027 0.000 0.208 230 L C 2.352 179.270 176.870 0.080 0.000 1.073 230 L CA 2.167 57.075 54.840 0.114 0.000 0.745 230 L CB -1.169 40.928 42.059 0.064 0.000 0.894 230 L HN 0.113 nan 8.230 nan 0.000 0.432 231 A N -1.386 121.476 122.820 0.071 0.000 1.902 231 A HA -0.291 4.045 4.320 0.027 0.000 0.217 231 A C 2.281 179.901 177.584 0.061 0.000 1.181 231 A CA 1.759 53.825 52.037 0.048 0.000 0.623 231 A CB -1.106 17.919 19.000 0.040 0.000 0.818 231 A HN 0.771 nan 8.150 nan 0.000 0.443 232 H N -0.468 118.605 119.070 0.005 0.000 2.293 232 H HA -0.066 4.508 4.556 0.031 0.000 0.300 232 H C 2.276 177.619 175.328 0.024 0.000 1.082 232 H CA 2.090 58.138 56.048 0.000 0.000 1.308 232 H CB -0.145 29.591 29.762 -0.045 0.000 1.375 232 H HN 0.376 nan 8.280 nan 0.000 0.495 233 R N -0.016 120.494 120.500 0.016 0.000 2.080 233 R HA -0.131 4.225 4.340 0.027 0.000 0.236 233 R C 2.233 178.487 176.300 -0.076 0.000 1.137 233 R CA 1.725 57.809 56.100 -0.028 0.000 0.943 233 R CB -0.058 30.291 30.300 0.081 0.000 0.846 233 R HN 0.497 nan 8.270 nan 0.000 0.431 234 E N 0.581 120.759 120.200 -0.037 0.000 2.107 234 E HA -0.155 4.211 4.350 0.027 0.000 0.191 234 E C 1.977 178.547 176.600 -0.051 0.000 0.982 234 E CA 0.649 57.028 56.400 -0.036 0.000 0.809 234 E CB -0.255 29.433 29.700 -0.020 0.000 0.756 234 E HN 0.156 nan 8.360 nan 0.000 0.459 235 L N 1.422 122.608 121.223 -0.062 0.000 2.093 235 L HA -0.087 4.269 4.340 0.027 0.000 0.208 235 L C 2.473 179.292 176.870 -0.085 0.000 1.085 235 L CA 1.557 56.363 54.840 -0.057 0.000 0.755 235 L CB -0.309 41.727 42.059 -0.039 0.000 0.904 235 L HN -0.045 nan 8.230 nan 0.000 0.435 236 R N -0.264 120.141 120.500 -0.158 0.000 2.070 236 R HA -0.194 4.162 4.340 0.027 0.000 0.233 236 R C 2.062 178.313 176.300 -0.082 0.000 1.137 236 R CA 2.211 58.219 56.100 -0.153 0.000 0.945 236 R CB -0.458 29.686 30.300 -0.261 0.000 0.845 236 R HN 0.581 nan 8.270 nan 0.000 0.430 237 N N -0.180 118.478 118.700 -0.071 0.000 2.149 237 N HA -0.175 4.581 4.740 0.027 0.000 0.188 237 N C 1.770 177.261 175.510 -0.031 0.000 1.019 237 N CA 1.050 54.076 53.050 -0.041 0.000 0.857 237 N CB -0.133 38.334 38.487 -0.033 0.000 0.997 237 N HN 0.300 nan 8.380 nan 0.000 0.426 238 A N 1.112 123.912 122.820 -0.034 0.000 1.929 238 A HA -0.060 4.276 4.320 0.027 0.000 0.216 238 A C 2.158 179.730 177.584 -0.019 0.000 1.176 238 A CA 0.749 52.772 52.037 -0.025 0.000 0.628 238 A CB -0.594 18.392 19.000 -0.024 0.000 0.816 238 A HN 0.230 nan 8.150 nan 0.000 0.444 239 L N -0.269 120.940 121.223 -0.023 0.000 2.046 239 L HA -0.124 4.232 4.340 0.027 0.000 0.208 239 L C 2.335 179.200 176.870 -0.008 0.000 1.077 239 L CA 1.621 56.452 54.840 -0.015 0.000 0.747 239 L CB -0.264 41.784 42.059 -0.018 0.000 0.896 239 L HN 0.411 nan 8.230 nan 0.000 0.432 240 L N -0.913 120.302 121.223 -0.012 0.000 2.072 240 L HA -0.185 4.171 4.340 0.027 0.000 0.205 240 L C 2.557 179.425 176.870 -0.003 0.000 1.079 240 L CA 1.531 56.367 54.840 -0.006 0.000 0.752 240 L CB -0.657 41.397 42.059 -0.009 0.000 0.906 240 L HN 0.375 nan 8.230 nan 0.000 0.436 241 E N 0.375 120.571 120.200 -0.007 0.000 2.153 241 E HA -0.200 4.166 4.350 0.027 0.000 0.194 241 E C 1.391 177.991 176.600 0.000 0.000 0.988 241 E CA 1.048 57.446 56.400 -0.005 0.000 0.811 241 E CB 0.185 29.879 29.700 -0.010 0.000 0.746 241 E HN 0.509 nan 8.360 nan 0.000 0.466 242 N N -0.743 117.958 118.700 0.001 0.000 2.236 242 N HA 0.034 4.790 4.740 0.027 0.000 0.196 242 N C 0.595 176.114 175.510 0.016 0.000 1.114 242 N CA 0.711 53.767 53.050 0.010 0.000 0.859 242 N CB 1.306 39.799 38.487 0.010 0.000 0.982 242 N HN 0.222 nan 8.380 nan 0.000 0.493 243 G N 1.457 110.263 108.800 0.011 0.000 2.305 243 G HA2 -0.281 3.695 3.960 0.027 0.000 0.287 243 G HA3 -0.281 3.695 3.960 0.027 0.000 0.287 243 G C 0.226 175.134 174.900 0.014 0.000 1.036 243 G CA 0.475 45.582 45.100 0.013 0.000 0.887 243 G HN 0.541 nan 8.290 nan 0.000 0.505 244 A N -0.568 122.258 122.820 0.011 0.000 2.340 244 A HA 0.709 5.045 4.320 0.027 0.000 0.268 244 A C 1.383 178.971 177.584 0.006 0.000 1.100 244 A CA 0.786 52.829 52.037 0.010 0.000 0.803 244 A CB 0.642 19.645 19.000 0.005 0.000 1.043 244 A HN 0.426 nan 8.150 nan 0.000 0.488 245 K N 0.574 120.977 120.400 0.004 0.000 2.025 245 K HA 0.115 4.451 4.320 0.027 0.000 0.207 245 K C 0.649 177.253 176.600 0.006 0.000 1.049 245 K CA 1.641 57.931 56.287 0.004 0.000 0.933 245 K CB -0.086 32.413 32.500 -0.001 0.000 0.714 245 K HN 0.905 nan 8.250 nan 0.000 0.438 246 A N -1.004 121.815 122.820 -0.002 0.000 2.529 246 A HA 0.668 5.004 4.320 0.027 0.000 0.296 246 A C -0.886 176.687 177.584 -0.019 0.000 1.205 246 A CA -0.260 51.775 52.037 -0.004 0.000 0.671 246 A CB 1.363 20.361 19.000 -0.004 0.000 1.301 246 A HN 0.354 nan 8.150 nan 0.000 0.450 247 G N -1.390 107.396 108.800 -0.023 0.000 2.368 247 G HA2 0.629 4.605 3.960 0.027 0.000 0.293 247 G HA3 0.629 4.605 3.960 0.027 0.000 0.293 247 G C -1.293 173.588 174.900 -0.031 0.000 1.467 247 G CA 0.345 45.422 45.100 -0.038 0.000 0.804 247 G HN 1.355 nan 8.290 nan 0.000 0.535 248 S N -1.045 114.634 115.700 -0.035 0.000 2.564 248 S HA 0.807 5.293 4.470 0.027 0.000 0.274 248 S C -1.207 173.395 174.600 0.003 0.000 1.124 248 S CA -0.625 57.567 58.200 -0.012 0.000 0.869 248 S CB 1.963 65.161 63.200 -0.004 0.000 1.105 248 S HN 0.922 nan 8.310 nan 0.000 0.472 249 L N 2.335 123.570 121.223 0.021 0.000 2.470 249 L HA 0.757 5.113 4.340 0.027 0.000 0.268 249 L C -1.807 175.085 176.870 0.037 0.000 0.964 249 L CA -0.508 54.353 54.840 0.036 0.000 0.839 249 L CB 1.502 43.581 42.059 0.035 0.000 1.276 249 L HN 0.528 nan 8.230 nan 0.000 0.403 250 V N 5.675 125.618 119.914 0.048 0.000 2.588 250 V HA 0.532 4.668 4.120 0.027 0.000 0.304 250 V C -0.309 175.818 176.094 0.054 0.000 1.042 250 V CA -0.405 61.920 62.300 0.040 0.000 0.877 250 V CB 2.049 33.897 31.823 0.042 0.000 0.996 250 V HN 0.533 nan 8.190 nan 0.000 0.425 251 I N 5.309 125.902 120.570 0.038 0.000 2.406 251 I HA 0.531 4.718 4.170 0.027 0.000 0.290 251 I C -0.368 175.774 176.117 0.040 0.000 0.999 251 I CA -0.323 61.002 61.300 0.042 0.000 1.124 251 I CB 1.710 39.723 38.000 0.021 0.000 1.289 251 I HN 0.339 nan 8.210 nan 0.000 0.441 252 M N 4.546 124.185 119.600 0.064 0.000 2.456 252 M HA 0.324 4.820 4.480 0.027 0.000 0.324 252 M C -0.855 175.481 176.300 0.061 0.000 1.124 252 M CA -0.544 54.794 55.300 0.064 0.000 0.959 252 M CB 2.101 34.762 32.600 0.100 0.000 1.692 252 M HN 0.456 nan 8.290 nan 0.000 0.444 253 D N 2.843 123.269 120.400 0.045 0.000 2.347 253 D HA 0.176 4.832 4.640 0.027 0.000 0.235 253 D C 1.199 177.528 176.300 0.048 0.000 1.149 253 D CA -0.172 53.852 54.000 0.040 0.000 0.850 253 D CB 1.428 42.243 40.800 0.025 0.000 1.061 253 D HN 0.547 nan 8.370 nan 0.000 0.487 254 V N 2.854 122.799 119.914 0.051 0.000 2.720 254 V HA -0.162 3.974 4.120 0.027 0.000 0.256 254 V C 1.621 177.728 176.094 0.022 0.000 1.082 254 V CA 1.263 63.585 62.300 0.038 0.000 1.101 254 V CB -0.430 31.398 31.823 0.010 0.000 0.693 254 V HN 0.362 nan 8.190 nan 0.000 0.479 255 K N 0.930 121.343 120.400 0.022 0.000 2.262 255 K HA 0.071 4.407 4.320 0.027 0.000 0.200 255 K C 2.046 178.657 176.600 0.018 0.000 1.049 255 K CA 1.307 57.603 56.287 0.015 0.000 0.979 255 K CB 0.035 32.544 32.500 0.016 0.000 0.773 255 K HN 0.735 nan 8.250 nan 0.000 0.474 256 T N -3.798 110.769 114.554 0.022 0.000 3.010 256 T HA 0.210 4.576 4.350 0.027 0.000 0.257 256 T C 1.382 176.093 174.700 0.019 0.000 1.020 256 T CA 0.418 62.528 62.100 0.017 0.000 0.938 256 T CB 0.804 69.679 68.868 0.011 0.000 1.049 256 T HN 0.249 nan 8.240 nan 0.000 0.522 257 G N 1.444 110.264 108.800 0.034 0.000 2.162 257 G HA2 -0.254 3.722 3.960 0.027 0.000 0.260 257 G HA3 -0.254 3.722 3.960 0.027 0.000 0.260 257 G C -0.215 174.683 174.900 -0.005 0.000 0.976 257 G CA 0.222 45.341 45.100 0.032 0.000 0.655 257 G HN 0.674 nan 8.290 nan 0.000 0.533 258 E N -0.208 119.992 120.200 0.001 0.000 2.316 258 E HA 0.413 4.779 4.350 0.027 0.000 0.275 258 E C 0.583 177.176 176.600 -0.011 0.000 1.029 258 E CA -0.398 55.996 56.400 -0.011 0.000 0.871 258 E CB 0.789 30.485 29.700 -0.007 0.000 1.022 258 E HN 0.393 nan 8.360 nan 0.000 0.418 259 I N 5.223 125.776 120.570 -0.029 0.000 2.294 259 I HA -0.030 4.156 4.170 0.027 0.000 0.295 259 I C 1.053 177.158 176.117 -0.021 0.000 1.098 259 I CA 0.060 61.341 61.300 -0.032 0.000 1.277 259 I CB 0.293 38.253 38.000 -0.068 0.000 1.434 259 I HN 0.526 nan 8.210 nan 0.000 0.498 260 L N 5.861 127.080 121.223 -0.006 0.000 2.179 260 L HA 0.220 4.576 4.340 0.027 0.000 0.208 260 L C 1.005 177.872 176.870 -0.005 0.000 1.096 260 L CA 0.423 55.262 54.840 -0.003 0.000 0.779 260 L CB -0.163 41.899 42.059 0.005 0.000 0.922 260 L HN 0.704 nan 8.230 nan 0.000 0.443 261 A N 0.014 122.832 122.820 -0.005 0.000 2.547 261 A HA 0.689 5.025 4.320 0.027 0.000 0.297 261 A C -1.032 176.547 177.584 -0.008 0.000 1.056 261 A CA -0.342 51.691 52.037 -0.006 0.000 0.688 261 A CB 1.803 20.806 19.000 0.006 0.000 1.282 261 A HN 0.034 nan 8.150 nan 0.000 0.400 262 M N 2.673 122.267 119.600 -0.010 0.000 2.210 262 M HA 0.396 4.892 4.480 0.027 0.000 0.235 262 M C -1.128 175.185 176.300 0.022 0.000 0.974 262 M CA 0.147 55.441 55.300 -0.010 0.000 1.043 262 M CB 1.414 33.982 32.600 -0.054 0.000 2.331 262 M HN 0.847 nan 8.290 nan 0.000 0.452 263 T N 3.066 117.647 114.554 0.045 0.000 2.887 263 T HA 0.758 5.124 4.350 0.027 0.000 0.288 263 T C -1.186 173.567 174.700 0.088 0.000 1.021 263 T CA -0.366 61.792 62.100 0.097 0.000 1.000 263 T CB 1.288 70.226 68.868 0.116 0.000 1.034 263 T HN 0.842 nan 8.240 nan 0.000 0.467 264 N N 2.293 121.083 118.700 0.150 0.000 2.284 264 N HA 0.517 5.273 4.740 0.027 0.000 0.289 264 N C -1.650 173.949 175.510 0.148 0.000 1.179 264 N CA -0.989 52.094 53.050 0.056 0.000 0.774 264 N CB 1.792 40.154 38.487 -0.208 0.000 1.548 264 N HN 0.333 nan 8.380 nan 0.000 0.473 265 Q N 0.899 120.744 119.800 0.075 0.000 2.340 265 Q HA 0.507 4.863 4.340 0.027 0.000 0.268 265 Q C -2.638 173.403 176.000 0.067 0.000 1.031 265 Q CA -1.894 53.960 55.803 0.084 0.000 0.804 265 Q CB 2.267 31.022 28.738 0.027 0.000 1.286 265 Q HN 0.411 nan 8.270 nan 0.000 0.448 266 P HA 0.249 nan 4.420 nan 0.000 0.276 266 P C -0.358 177.110 177.300 0.279 0.000 1.244 266 P CA -0.185 63.003 63.100 0.147 0.000 0.801 266 P CB 0.980 32.751 31.700 0.119 0.000 1.006 267 T N 0.120 114.824 114.554 0.249 0.000 2.883 267 T HA 0.744 5.110 4.350 0.027 0.000 0.284 267 T C -1.498 173.300 174.700 0.163 0.000 1.041 267 T CA -0.524 61.699 62.100 0.204 0.000 1.007 267 T CB 0.476 69.379 68.868 0.058 0.000 1.220 267 T HN 0.409 nan 8.240 nan 0.000 0.552 268 Y N -0.045 120.203 120.300 -0.086 0.000 2.615 268 Y HA 0.676 5.241 4.550 0.024 0.000 0.341 268 Y C -0.777 175.054 175.900 -0.116 0.000 1.089 268 Y CA -1.497 56.556 58.100 -0.078 0.000 1.049 268 Y CB 0.816 39.230 38.460 -0.077 0.000 1.296 268 Y HN 0.451 nan 8.280 nan 0.000 0.470 269 N N 3.349 122.037 118.700 -0.020 0.000 2.414 269 N HA 0.300 5.056 4.740 0.027 0.000 0.256 269 N C -1.962 173.527 175.510 -0.035 0.000 1.029 269 N CA -2.575 50.417 53.050 -0.097 0.000 0.948 269 N CB 1.458 39.938 38.487 -0.011 0.000 1.102 269 N HN 0.568 nan 8.380 nan 0.000 0.496 270 P HA -0.042 nan 4.420 nan 0.000 0.226 270 P C 0.382 177.699 177.300 0.028 0.000 1.153 270 P CA 0.834 63.868 63.100 -0.110 0.000 0.777 270 P CB 0.610 32.048 31.700 -0.437 0.000 0.794 271 N N -0.152 118.605 118.700 0.096 0.000 2.354 271 N HA -0.056 4.700 4.740 0.027 0.000 0.179 271 N C 0.650 176.223 175.510 0.105 0.000 1.021 271 N CA 0.762 53.915 53.050 0.172 0.000 0.887 271 N CB -0.285 38.326 38.487 0.207 0.000 0.974 271 N HN 0.142 nan 8.380 nan 0.000 0.437 272 N N 1.199 119.935 118.700 0.060 0.000 2.841 272 N HA 0.168 4.924 4.740 0.027 0.000 0.257 272 N C 0.303 175.819 175.510 0.011 0.000 1.396 272 N CA -0.235 52.838 53.050 0.038 0.000 0.823 272 N CB 0.604 39.118 38.487 0.045 0.000 1.162 272 N HN 0.002 nan 8.380 nan 0.000 0.503 273 R N 1.467 121.947 120.500 -0.033 0.000 1.860 273 R HA 0.160 4.516 4.340 0.027 0.000 0.139 273 R C -0.044 176.218 176.300 -0.064 0.000 0.745 273 R CA 0.241 56.282 56.100 -0.099 0.000 1.556 273 R CB -0.521 29.672 30.300 -0.180 0.000 0.584 273 R HN 0.480 nan 8.270 nan 0.000 0.653 274 R N 2.486 122.948 120.500 -0.063 0.000 2.849 274 R HA -0.297 4.059 4.340 0.027 0.000 0.171 274 R C -0.332 175.950 176.300 -0.031 0.000 1.246 274 R CA 0.987 57.064 56.100 -0.039 0.000 1.112 274 R CB -1.380 28.908 30.300 -0.019 0.000 2.877 274 R HN 1.100 nan 8.270 nan 0.000 0.254 275 N N -0.868 117.813 118.700 -0.031 0.000 2.941 275 N HA -0.209 4.547 4.740 0.027 0.000 0.201 275 N C -0.413 175.079 175.510 -0.030 0.000 0.944 275 N CA 1.289 54.325 53.050 -0.022 0.000 1.027 275 N CB -0.761 37.721 38.487 -0.008 0.000 0.992 275 N HN 0.506 nan 8.380 nan 0.000 0.585 276 L N 1.817 123.007 121.223 -0.054 0.000 2.771 276 L HA -0.000 4.356 4.340 0.027 0.000 0.278 276 L C 0.709 177.540 176.870 -0.065 0.000 1.175 276 L CA 1.396 56.190 54.840 -0.077 0.000 0.973 276 L CB -1.009 40.948 42.059 -0.170 0.000 1.286 276 L HN 0.467 nan 8.230 nan 0.000 0.481 277 Q N 6.249 126.029 119.800 -0.032 0.000 2.454 277 Q HA 0.115 4.471 4.340 0.027 0.000 0.247 277 Q C -1.131 174.856 176.000 -0.021 0.000 1.028 277 Q CA -0.691 55.102 55.803 -0.016 0.000 0.910 277 Q CB 0.207 28.948 28.738 0.004 0.000 1.276 277 Q HN 0.390 nan 8.270 nan 0.000 0.489 278 P HA -0.128 nan 4.420 nan 0.000 0.219 278 P C 0.359 177.673 177.300 0.023 0.000 1.150 278 P CA 1.375 64.475 63.100 -0.001 0.000 0.814 278 P CB 0.102 31.804 31.700 0.004 0.000 0.787 279 A N 0.642 123.480 122.820 0.030 0.000 1.892 279 A HA -0.206 4.130 4.320 0.027 0.000 0.218 279 A C 2.363 180.001 177.584 0.090 0.000 1.188 279 A CA 2.466 54.531 52.037 0.047 0.000 0.631 279 A CB -1.628 17.395 19.000 0.039 0.000 0.822 279 A HN 0.232 nan 8.150 nan 0.000 0.447 280 A N -1.330 121.557 122.820 0.112 0.000 2.014 280 A HA 0.028 4.364 4.320 0.027 0.000 0.218 280 A C 2.152 179.972 177.584 0.393 0.000 1.163 280 A CA 1.525 53.697 52.037 0.225 0.000 0.652 280 A CB -0.406 18.704 19.000 0.183 0.000 0.808 280 A HN 0.510 nan 8.150 nan 0.000 0.449 281 M N -0.553 119.151 119.600 0.173 0.000 2.506 281 M HA 0.040 4.536 4.480 0.027 0.000 0.260 281 M C 0.214 176.709 176.300 0.324 0.000 1.104 281 M CA 0.361 55.757 55.300 0.161 0.000 1.112 281 M CB -0.132 32.409 32.600 -0.099 0.000 1.401 281 M HN 0.231 nan 8.290 nan 0.000 0.473 282 R N 2.360 122.959 120.500 0.165 0.000 2.446 282 R HA 0.002 4.358 4.340 0.027 0.000 0.314 282 R C 0.304 176.518 176.300 -0.144 0.000 1.003 282 R CA 0.063 56.189 56.100 0.043 0.000 1.018 282 R CB -0.431 29.875 30.300 0.010 0.000 0.945 282 R HN 0.292 nan 8.270 nan 0.000 0.419 283 N N 3.807 122.474 118.700 -0.055 0.000 2.895 283 N HA -0.025 4.731 4.740 0.027 0.000 0.277 283 N C 0.613 176.060 175.510 -0.106 0.000 1.185 283 N CA -0.261 52.704 53.050 -0.142 0.000 1.106 283 N CB 0.381 38.935 38.487 0.112 0.000 1.422 283 N HN 0.435 nan 8.380 nan 0.000 0.521 284 R N 1.309 121.711 120.500 -0.163 0.000 2.119 284 R HA -0.210 4.146 4.340 0.027 0.000 0.246 284 R C 2.059 178.361 176.300 0.004 0.000 1.146 284 R CA 1.888 57.953 56.100 -0.059 0.000 0.962 284 R CB -0.277 29.983 30.300 -0.066 0.000 0.863 284 R HN 0.506 nan 8.270 nan 0.000 0.442 285 A N 0.194 123.004 122.820 -0.017 0.000 2.070 285 A HA -0.120 4.216 4.320 0.027 0.000 0.220 285 A C 1.970 179.558 177.584 0.006 0.000 1.159 285 A CA 1.367 53.415 52.037 0.019 0.000 0.656 285 A CB -0.177 18.815 19.000 -0.013 0.000 0.800 285 A HN 0.254 nan 8.150 nan 0.000 0.453 286 M N -1.719 117.868 119.600 -0.022 0.000 2.449 286 M HA 0.258 4.754 4.480 0.027 0.000 0.262 286 M C 1.651 177.954 176.300 0.005 0.000 1.152 286 M CA 0.455 55.737 55.300 -0.029 0.000 1.104 286 M CB 0.441 33.003 32.600 -0.064 0.000 1.416 286 M HN 0.602 nan 8.290 nan 0.000 0.519 287 I N -3.273 117.308 120.570 0.019 0.000 4.181 287 I HA 0.307 4.493 4.170 0.027 0.000 0.331 287 I C -0.779 175.356 176.117 0.030 0.000 1.312 287 I CA -0.194 61.120 61.300 0.025 0.000 1.146 287 I CB 0.424 38.443 38.000 0.032 0.000 1.074 287 I HN -0.179 nan 8.210 nan 0.000 0.402 288 D N 3.023 123.457 120.400 0.056 0.000 2.274 288 D HA 0.358 5.014 4.640 0.027 0.000 0.239 288 D C -0.086 176.290 176.300 0.127 0.000 1.104 288 D CA -0.026 54.032 54.000 0.096 0.000 0.840 288 D CB 2.068 42.939 40.800 0.118 0.000 1.100 288 D HN 0.181 nan 8.370 nan 0.000 0.477 289 V N 0.723 120.679 119.914 0.069 0.000 2.567 289 V HA 0.853 4.989 4.120 0.027 0.000 0.289 289 V C -0.363 175.785 176.094 0.091 0.000 1.049 289 V CA -0.571 61.714 62.300 -0.025 0.000 0.969 289 V CB 0.588 32.372 31.823 -0.065 0.000 0.995 289 V HN 0.411 nan 8.190 nan 0.000 0.471 290 F N 0.038 119.985 119.950 -0.005 0.000 2.686 290 F HA 0.697 5.246 4.527 0.038 0.000 0.311 290 F C -0.565 175.236 175.800 0.002 0.000 1.128 290 F CA -1.233 56.767 58.000 -0.001 0.000 0.946 290 F CB 1.356 40.362 39.000 0.011 0.000 1.336 290 F HN 0.525 nan 8.300 nan 0.000 0.457 291 E N 2.950 123.298 120.200 0.247 0.000 2.223 291 E HA 0.184 4.550 4.350 0.027 0.000 0.282 291 E C -1.912 174.878 176.600 0.317 0.000 1.046 291 E CA -1.640 54.852 56.400 0.153 0.000 0.857 291 E CB 1.374 31.127 29.700 0.088 0.000 1.055 291 E HN 0.418 nan 8.360 nan 0.000 0.409 292 P HA -0.071 nan 4.420 nan 0.000 0.231 292 P C 0.969 178.422 177.300 0.256 0.000 1.168 292 P CA 0.906 64.187 63.100 0.301 0.000 0.779 292 P CB 0.416 32.223 31.700 0.177 0.000 0.844 293 G N 1.157 110.097 108.800 0.235 0.000 2.634 293 G HA2 -0.372 3.604 3.960 0.027 0.000 0.309 293 G HA3 -0.372 3.604 3.960 0.027 0.000 0.309 293 G C 1.255 176.293 174.900 0.229 0.000 1.265 293 G CA 0.916 46.170 45.100 0.257 0.000 0.998 293 G HN 0.236 nan 8.290 nan 0.000 0.551 294 S N 0.841 116.659 115.700 0.197 0.000 2.469 294 S HA -0.096 4.390 4.470 0.027 0.000 0.238 294 S C 2.488 177.148 174.600 0.100 0.000 0.998 294 S CA 2.481 60.763 58.200 0.136 0.000 0.957 294 S CB -0.607 62.650 63.200 0.094 0.000 0.764 294 S HN 1.558 nan 8.310 nan 0.000 0.514 295 T N 0.102 114.731 114.554 0.125 0.000 3.051 295 T HA -0.015 4.351 4.350 0.027 0.000 0.269 295 T C 1.686 176.543 174.700 0.261 0.000 1.127 295 T CA 0.949 63.138 62.100 0.148 0.000 1.107 295 T CB -0.589 68.344 68.868 0.108 0.000 0.898 295 T HN 0.423 nan 8.240 nan 0.000 0.517 296 V N -1.621 118.432 119.914 0.231 0.000 3.608 296 V HA 0.322 4.458 4.120 0.027 0.000 0.269 296 V C 2.180 178.342 176.094 0.114 0.000 1.245 296 V CA 0.101 62.583 62.300 0.305 0.000 1.138 296 V CB -0.620 31.371 31.823 0.279 0.000 0.841 296 V HN 0.275 nan 8.190 nan 0.000 0.451 297 K N 1.165 121.579 120.400 0.024 0.000 2.113 297 K HA -0.084 4.252 4.320 0.027 0.000 0.208 297 K C -0.200 176.293 176.600 -0.178 0.000 1.047 297 K CA 2.098 58.356 56.287 -0.049 0.000 0.928 297 K CB -1.346 31.134 32.500 -0.032 0.000 0.716 297 K HN 0.479 nan 8.250 nan 0.000 0.446 298 P HA -0.153 nan 4.420 nan 0.000 0.216 298 P C 0.851 177.813 177.300 -0.564 0.000 1.150 298 P CA 1.259 64.038 63.100 -0.535 0.000 0.837 298 P CB 0.000 31.190 31.700 -0.851 0.000 0.786 299 F N -0.633 119.233 119.950 -0.140 0.000 2.186 299 F HA -0.076 4.466 4.527 0.025 0.000 0.299 299 F C 2.380 178.109 175.800 -0.119 0.000 1.090 299 F CA 1.116 59.034 58.000 -0.137 0.000 1.307 299 F CB -1.644 37.273 39.000 -0.138 0.000 1.019 299 F HN -0.143 nan 8.300 nan 0.000 0.489 300 S N -0.077 115.623 115.700 0.001 0.000 2.383 300 S HA -0.202 4.284 4.470 0.027 0.000 0.227 300 S C 1.982 176.513 174.600 -0.116 0.000 1.026 300 S CA 1.229 59.391 58.200 -0.063 0.000 0.981 300 S CB -0.382 62.769 63.200 -0.081 0.000 0.818 300 S HN 0.257 nan 8.310 nan 0.000 0.472 301 M N 1.805 121.321 119.600 -0.140 0.000 2.229 301 M HA 0.059 4.555 4.480 0.027 0.000 0.264 301 M C 1.996 178.234 176.300 -0.104 0.000 1.063 301 M CA 1.109 56.317 55.300 -0.153 0.000 1.114 301 M CB -0.769 31.735 32.600 -0.160 0.000 1.387 301 M HN 0.103 nan 8.290 nan 0.000 0.420 302 S N 0.174 115.825 115.700 -0.082 0.000 2.368 302 S HA -0.041 4.445 4.470 0.027 0.000 0.224 302 S C 2.034 176.624 174.600 -0.016 0.000 1.029 302 S CA 1.171 59.348 58.200 -0.038 0.000 0.988 302 S CB -0.641 62.555 63.200 -0.006 0.000 0.838 302 S HN 0.651 nan 8.310 nan 0.000 0.462 303 A N 1.695 124.502 122.820 -0.021 0.000 1.902 303 A HA 0.067 4.403 4.320 0.027 0.000 0.217 303 A C 2.358 179.945 177.584 0.004 0.000 1.181 303 A CA 1.777 53.806 52.037 -0.013 0.000 0.623 303 A CB -1.156 17.825 19.000 -0.033 0.000 0.818 303 A HN 0.510 nan 8.150 nan 0.000 0.443 304 A N -0.156 122.642 122.820 -0.037 0.000 1.865 304 A HA -0.088 4.248 4.320 0.027 0.000 0.217 304 A C 2.169 179.838 177.584 0.141 0.000 1.191 304 A CA 1.625 53.655 52.037 -0.011 0.000 0.623 304 A CB -0.693 18.137 19.000 -0.282 0.000 0.826 304 A HN 0.481 nan 8.150 nan 0.000 0.444 305 L N -1.015 120.252 121.223 0.074 0.000 2.141 305 L HA -0.127 4.229 4.340 0.027 0.000 0.209 305 L C 2.897 179.810 176.870 0.072 0.000 1.094 305 L CA 0.899 55.792 54.840 0.089 0.000 0.763 305 L CB -0.435 41.648 42.059 0.041 0.000 0.908 305 L HN 0.443 nan 8.230 nan 0.000 0.437 306 A N -0.202 122.649 122.820 0.051 0.000 2.119 306 A HA -0.109 4.227 4.320 0.027 0.000 0.216 306 A C 2.478 180.093 177.584 0.052 0.000 1.152 306 A CA 1.194 53.254 52.037 0.040 0.000 0.708 306 A CB -0.382 18.632 19.000 0.023 0.000 0.805 306 A HN 0.480 nan 8.150 nan 0.000 0.460 307 S N -1.356 114.394 115.700 0.084 0.000 2.402 307 S HA 0.236 4.722 4.470 0.027 0.000 0.229 307 S C 1.681 176.322 174.600 0.068 0.000 1.021 307 S CA 1.507 59.762 58.200 0.091 0.000 0.974 307 S CB -0.521 62.771 63.200 0.154 0.000 0.800 307 S HN 1.866 nan 8.310 nan 0.000 0.484 308 G N 1.217 110.056 108.800 0.066 0.000 2.175 308 G HA2 -0.249 3.727 3.960 0.027 0.000 0.244 308 G HA3 -0.249 3.727 3.960 0.027 0.000 0.244 308 G C 0.924 175.817 174.900 -0.011 0.000 0.982 308 G CA 0.278 45.395 45.100 0.027 0.000 0.641 308 G HN 0.537 nan 8.290 nan 0.000 0.527 309 R N -1.494 119.001 120.500 -0.009 0.000 2.334 309 R HA 0.313 4.669 4.340 0.027 0.000 0.212 309 R C 0.017 176.025 176.300 -0.486 0.000 0.897 309 R CA 0.272 56.247 56.100 -0.207 0.000 1.056 309 R CB 0.357 30.561 30.300 -0.159 0.000 1.046 309 R HN 0.411 nan 8.270 nan 0.000 0.513 310 W N 1.446 122.743 121.300 -0.005 0.000 3.032 310 W HA 0.330 5.007 4.660 0.029 0.000 0.335 310 W C -0.584 175.929 176.519 -0.010 0.000 1.154 310 W CA -0.845 56.495 57.345 -0.008 0.000 1.204 310 W CB 1.305 30.758 29.460 -0.013 0.000 1.416 310 W HN -0.241 nan 8.180 nan 0.000 0.521 311 K N 1.094 121.639 120.400 0.241 0.000 2.443 311 K HA 0.615 4.951 4.320 0.027 0.000 0.251 311 K C -2.506 174.182 176.600 0.146 0.000 0.972 311 K CA -1.767 54.604 56.287 0.141 0.000 0.833 311 K CB 2.522 35.062 32.500 0.067 0.000 1.317 311 K HN -0.044 nan 8.250 nan 0.000 0.441 312 P HA -0.227 nan 4.420 nan 0.000 0.217 312 P C 1.098 178.438 177.300 0.066 0.000 1.148 312 P CA 1.599 64.736 63.100 0.062 0.000 0.828 312 P CB 0.055 31.774 31.700 0.033 0.000 0.783 313 S N -2.518 113.220 115.700 0.063 0.000 2.515 313 S HA -0.034 4.452 4.470 0.027 0.000 0.231 313 S C 0.788 175.433 174.600 0.075 0.000 0.987 313 S CA 0.117 58.348 58.200 0.053 0.000 0.936 313 S CB -1.008 62.212 63.200 0.033 0.000 0.766 313 S HN 0.044 nan 8.310 nan 0.000 0.528 314 D N 1.961 122.437 120.400 0.126 0.000 2.449 314 D HA 0.191 4.847 4.640 0.027 0.000 0.236 314 D C 0.029 176.447 176.300 0.195 0.000 1.149 314 D CA 0.327 54.437 54.000 0.184 0.000 0.878 314 D CB 0.416 41.435 40.800 0.365 0.000 1.198 314 D HN 0.157 nan 8.370 nan 0.000 0.446 315 I N 1.687 122.366 120.570 0.182 0.000 2.460 315 I HA 0.330 4.516 4.170 0.027 0.000 0.298 315 I C 0.076 176.318 176.117 0.207 0.000 0.989 315 I CA -0.759 60.628 61.300 0.145 0.000 1.173 315 I CB 1.577 39.626 38.000 0.082 0.000 1.338 315 I HN -0.015 nan 8.210 nan 0.000 0.456 316 V N 4.057 124.056 119.914 0.141 0.000 2.623 316 V HA 0.258 4.394 4.120 0.027 0.000 0.304 316 V C -0.496 175.648 176.094 0.083 0.000 1.054 316 V CA -0.794 61.585 62.300 0.132 0.000 0.882 316 V CB 2.358 34.221 31.823 0.066 0.000 1.002 316 V HN 0.648 nan 8.190 nan 0.000 0.424 317 D N 3.201 123.656 120.400 0.092 0.000 2.325 317 D HA 0.235 4.891 4.640 0.027 0.000 0.251 317 D C 0.719 177.072 176.300 0.088 0.000 1.196 317 D CA 0.023 54.076 54.000 0.087 0.000 0.866 317 D CB 2.007 42.861 40.800 0.090 0.000 1.101 317 D HN 0.477 nan 8.370 nan 0.000 0.476 318 V N 3.266 123.229 119.914 0.082 0.000 3.578 318 V HA 0.243 4.379 4.120 0.027 0.000 0.290 318 V C 0.643 176.781 176.094 0.073 0.000 1.376 318 V CA -0.542 61.791 62.300 0.054 0.000 1.083 318 V CB -1.263 30.564 31.823 0.007 0.000 0.911 318 V HN 0.437 nan 8.190 nan 0.000 0.433 319 Y N 4.230 124.530 120.300 -0.001 0.000 2.610 319 Y HA 0.407 4.974 4.550 0.027 0.000 0.332 319 Y C -1.331 174.569 175.900 0.001 0.000 1.201 319 Y CA -1.374 56.725 58.100 -0.002 0.000 1.465 319 Y CB 1.160 39.621 38.460 0.002 0.000 1.283 319 Y HN 0.182 nan 8.280 nan 0.000 0.563 320 P HA 0.233 nan 4.420 nan 0.000 0.249 320 P C 0.345 177.432 177.300 -0.355 0.000 1.583 320 P CA 0.811 63.370 63.100 -0.901 0.000 0.988 320 P CB 0.167 31.265 31.700 -1.002 0.000 1.530 321 G N -0.166 108.518 108.800 -0.194 0.000 2.157 321 G HA2 -0.175 3.801 3.960 0.027 0.000 0.239 321 G HA3 -0.175 3.801 3.960 0.027 0.000 0.239 321 G C 0.149 174.975 174.900 -0.123 0.000 0.982 321 G CA 0.194 45.218 45.100 -0.126 0.000 0.650 321 G HN 0.714 nan 8.290 nan 0.000 0.527 322 T N -2.432 112.045 114.554 -0.129 0.000 2.883 322 T HA 0.798 5.164 4.350 0.027 0.000 0.296 322 T C -1.093 173.562 174.700 -0.075 0.000 1.117 322 T CA -0.493 61.539 62.100 -0.113 0.000 1.006 322 T CB 2.756 71.553 68.868 -0.118 0.000 1.191 322 T HN 1.503 nan 8.240 nan 0.000 0.508 323 L N 0.813 122.001 121.223 -0.058 0.000 2.580 323 L HA 0.444 4.800 4.340 0.027 0.000 0.266 323 L C -0.918 175.951 176.870 -0.001 0.000 0.955 323 L CA -0.348 54.495 54.840 0.005 0.000 0.886 323 L CB 2.172 44.275 42.059 0.074 0.000 1.263 323 L HN 0.806 nan 8.230 nan 0.000 0.406 324 Q N 4.886 124.689 119.800 0.004 0.000 2.267 324 Q HA 0.465 4.821 4.340 0.027 0.000 0.255 324 Q C -1.013 175.019 176.000 0.052 0.000 0.923 324 Q CA -0.334 55.471 55.803 0.003 0.000 0.925 324 Q CB 1.817 30.552 28.738 -0.006 0.000 1.195 324 Q HN 0.537 nan 8.270 nan 0.000 0.417 325 I N 3.368 123.992 120.570 0.091 0.000 2.555 325 I HA 0.218 4.404 4.170 0.027 0.000 0.275 325 I C 0.999 177.182 176.117 0.109 0.000 1.082 325 I CA 0.085 61.452 61.300 0.112 0.000 1.167 325 I CB -0.022 38.094 38.000 0.193 0.000 1.312 325 I HN 0.892 nan 8.210 nan 0.000 0.493 326 G N 6.641 115.476 108.800 0.060 0.000 2.601 326 G HA2 -0.354 3.622 3.960 0.027 0.000 0.306 326 G HA3 -0.354 3.622 3.960 0.027 0.000 0.306 326 G C 1.157 176.095 174.900 0.063 0.000 1.172 326 G CA 0.374 45.506 45.100 0.053 0.000 0.966 326 G HN 0.497 nan 8.290 nan 0.000 0.542 327 R N -0.745 119.806 120.500 0.086 0.000 2.223 327 R HA 0.224 4.580 4.340 0.027 0.000 0.198 327 R C 0.929 177.307 176.300 0.129 0.000 0.984 327 R CA 0.280 56.432 56.100 0.087 0.000 1.018 327 R CB 0.029 30.376 30.300 0.079 0.000 0.945 327 R HN 0.446 nan 8.270 nan 0.000 0.479 328 Y N 0.913 121.229 120.300 0.026 0.000 2.309 328 Y HA 0.109 4.674 4.550 0.025 0.000 0.327 328 Y C -0.614 175.304 175.900 0.029 0.000 1.172 328 Y CA 0.045 58.161 58.100 0.028 0.000 1.280 328 Y CB 1.193 39.676 38.460 0.039 0.000 1.234 328 Y HN -0.233 nan 8.280 nan 0.000 0.512 329 T N 7.778 121.920 114.554 -0.688 0.000 2.833 329 T HA 0.438 4.804 4.350 0.027 0.000 0.297 329 T C -0.386 173.858 174.700 -0.760 0.000 1.015 329 T CA -0.510 61.276 62.100 -0.522 0.000 0.963 329 T CB 0.169 68.878 68.868 -0.266 0.000 0.955 329 T HN 0.475 nan 8.240 nan 0.000 0.449 330 I N 3.210 123.505 120.570 -0.458 0.000 2.496 330 I HA 0.400 4.586 4.170 0.027 0.000 0.285 330 I C 0.703 176.678 176.117 -0.237 0.000 1.080 330 I CA -0.178 60.951 61.300 -0.284 0.000 1.404 330 I CB 0.595 38.576 38.000 -0.032 0.000 1.403 330 I HN 0.292 nan 8.210 nan 0.000 0.539 331 R N 4.243 124.599 120.500 -0.241 0.000 2.575 331 R HA 0.357 4.713 4.340 0.027 0.000 0.293 331 R C -1.411 174.786 176.300 -0.171 0.000 0.983 331 R CA -0.760 55.234 56.100 -0.175 0.000 0.887 331 R CB 1.460 31.678 30.300 -0.137 0.000 1.184 331 R HN 0.510 nan 8.270 nan 0.000 0.445 332 D N 1.912 122.231 120.400 -0.136 0.000 2.312 332 D HA 0.017 4.673 4.640 0.027 0.000 0.248 332 D C 0.976 177.235 176.300 -0.068 0.000 1.086 332 D CA -0.270 53.659 54.000 -0.118 0.000 0.948 332 D CB 2.080 42.817 40.800 -0.105 0.000 1.162 332 D HN 0.236 nan 8.370 nan 0.000 0.446 333 V N 1.401 121.285 119.914 -0.050 0.000 2.270 333 V HA -0.097 4.039 4.120 0.027 0.000 0.245 333 V C 0.673 176.740 176.094 -0.044 0.000 1.043 333 V CA 1.926 64.218 62.300 -0.013 0.000 1.014 333 V CB -0.010 31.801 31.823 -0.019 0.000 0.645 333 V HN 0.630 nan 8.190 nan 0.000 0.447 334 S N 0.425 116.080 115.700 -0.074 0.000 2.489 334 S HA 0.587 5.073 4.470 0.027 0.000 0.291 334 S C -0.079 174.488 174.600 -0.055 0.000 1.151 334 S CA -0.777 57.382 58.200 -0.067 0.000 1.082 334 S CB 1.468 64.619 63.200 -0.081 0.000 1.019 334 S HN 0.522 nan 8.310 nan 0.000 0.492 335 R N 1.738 122.211 120.500 -0.046 0.000 2.776 335 R HA 0.334 4.690 4.340 0.027 0.000 0.391 335 R C -0.265 176.017 176.300 -0.029 0.000 1.116 335 R CA -0.212 55.857 56.100 -0.051 0.000 1.056 335 R CB 0.043 30.301 30.300 -0.070 0.000 1.369 335 R HN 0.653 nan 8.270 nan 0.000 0.590 336 N N 0.520 119.215 118.700 -0.008 0.000 2.467 336 N HA 0.152 4.908 4.740 0.027 0.000 0.278 336 N C -0.830 174.704 175.510 0.039 0.000 1.306 336 N CA 0.001 53.064 53.050 0.021 0.000 0.905 336 N CB 1.316 39.807 38.487 0.007 0.000 1.236 336 N HN 0.026 nan 8.380 nan 0.000 0.509 337 S N -0.192 115.538 115.700 0.051 0.000 2.568 337 S HA 0.485 4.971 4.470 0.027 0.000 0.293 337 S C 0.633 175.307 174.600 0.124 0.000 1.089 337 S CA -0.669 57.567 58.200 0.060 0.000 0.945 337 S CB 3.431 66.645 63.200 0.022 0.000 1.077 337 S HN 0.337 nan 8.310 nan 0.000 0.485 338 R N 0.659 121.221 120.500 0.103 0.000 2.242 338 R HA 0.312 4.668 4.340 0.027 0.000 0.138 338 R C -0.546 175.795 176.300 0.069 0.000 2.004 338 R CA -0.144 56.026 56.100 0.116 0.000 1.618 338 R CB -0.088 30.232 30.300 0.034 0.000 1.371 338 R HN 0.639 nan 8.270 nan 0.000 0.480 339 Q N 1.409 121.232 119.800 0.038 0.000 2.288 339 Q HA 0.368 4.724 4.340 0.027 0.000 0.258 339 Q C -1.125 174.892 176.000 0.028 0.000 0.957 339 Q CA 0.036 55.860 55.803 0.035 0.000 0.919 339 Q CB 1.594 30.347 28.738 0.025 0.000 1.185 339 Q HN 0.316 nan 8.270 nan 0.000 0.408 340 L N 2.908 124.148 121.223 0.029 0.000 2.386 340 L HA 0.354 4.710 4.340 0.027 0.000 0.271 340 L C -0.323 176.560 176.870 0.022 0.000 0.993 340 L CA -1.123 53.725 54.840 0.014 0.000 0.819 340 L CB 1.828 43.884 42.059 -0.004 0.000 1.294 340 L HN 0.700 nan 8.230 nan 0.000 0.414 341 D N 2.378 122.789 120.400 0.018 0.000 2.383 341 D HA 0.140 4.796 4.640 0.027 0.000 0.248 341 D C 1.122 177.426 176.300 0.006 0.000 1.170 341 D CA -0.526 53.492 54.000 0.031 0.000 0.977 341 D CB 1.002 41.821 40.800 0.032 0.000 1.120 341 D HN 0.363 nan 8.370 nan 0.000 0.481 342 L N -0.495 120.735 121.223 0.011 0.000 2.081 342 L HA -0.197 4.159 4.340 0.027 0.000 0.212 342 L C 2.197 179.038 176.870 -0.048 0.000 1.080 342 L CA 1.692 56.509 54.840 -0.039 0.000 0.754 342 L CB -0.909 41.136 42.059 -0.023 0.000 0.893 342 L HN 0.515 nan 8.230 nan 0.000 0.433 343 T N -0.379 114.159 114.554 -0.026 0.000 2.857 343 T HA -0.067 4.299 4.350 0.027 0.000 0.266 343 T C 1.859 176.540 174.700 -0.032 0.000 1.048 343 T CA 1.184 63.266 62.100 -0.029 0.000 1.139 343 T CB -0.371 68.488 68.868 -0.016 0.000 0.874 343 T HN 0.545 nan 8.240 nan 0.000 0.455 344 G N 1.201 109.986 108.800 -0.025 0.000 2.432 344 G HA2 -0.100 3.876 3.960 0.027 0.000 0.219 344 G HA3 -0.100 3.876 3.960 0.027 0.000 0.219 344 G C 1.493 176.369 174.900 -0.039 0.000 1.135 344 G CA 0.297 45.381 45.100 -0.026 0.000 0.767 344 G HN 0.482 nan 8.290 nan 0.000 0.550 345 I N 0.192 120.731 120.570 -0.052 0.000 2.315 345 I HA -0.088 4.098 4.170 0.027 0.000 0.248 345 I C 2.535 178.609 176.117 -0.071 0.000 1.117 345 I CA 0.668 61.926 61.300 -0.070 0.000 1.404 345 I CB -0.073 37.868 38.000 -0.098 0.000 1.071 345 I HN 0.144 nan 8.210 nan 0.000 0.419 346 L N -0.074 121.108 121.223 -0.068 0.000 2.131 346 L HA -0.098 4.258 4.340 0.027 0.000 0.206 346 L C 2.430 179.269 176.870 -0.052 0.000 1.087 346 L CA 1.020 55.821 54.840 -0.065 0.000 0.767 346 L CB -0.326 41.690 42.059 -0.073 0.000 0.917 346 L HN 0.160 nan 8.230 nan 0.000 0.441 347 I N -0.152 120.392 120.570 -0.043 0.000 2.163 347 I HA -0.232 3.954 4.170 0.027 0.000 0.240 347 I C 2.335 178.424 176.117 -0.047 0.000 1.081 347 I CA 1.188 62.467 61.300 -0.035 0.000 1.353 347 I CB -0.192 37.793 38.000 -0.024 0.000 1.054 347 I HN 0.139 nan 8.210 nan 0.000 0.407 348 K N 0.426 120.795 120.400 -0.053 0.000 2.432 348 K HA 0.034 4.370 4.320 0.027 0.000 0.196 348 K C 0.927 177.480 176.600 -0.077 0.000 1.038 348 K CA 0.473 56.721 56.287 -0.066 0.000 0.986 348 K CB -0.207 32.259 32.500 -0.057 0.000 0.782 348 K HN 0.255 nan 8.250 nan 0.000 0.485 349 S N 1.317 116.977 115.700 -0.067 0.000 3.628 349 S HA -0.168 4.318 4.470 0.027 0.000 0.373 349 S C -0.149 174.404 174.600 -0.078 0.000 0.968 349 S CA 0.541 58.705 58.200 -0.061 0.000 1.215 349 S CB -1.474 61.698 63.200 -0.047 0.000 0.912 349 S HN 0.372 nan 8.310 nan 0.000 0.495 350 S N 1.254 116.902 115.700 -0.086 0.000 2.455 350 S HA 0.382 4.868 4.470 0.027 0.000 0.278 350 S C 1.272 175.789 174.600 -0.139 0.000 1.216 350 S CA -0.490 57.646 58.200 -0.106 0.000 1.055 350 S CB 0.375 63.523 63.200 -0.087 0.000 0.939 350 S HN 0.635 nan 8.310 nan 0.000 0.494 351 N N 3.969 122.536 118.700 -0.222 0.000 2.300 351 N HA -0.053 4.703 4.740 0.027 0.000 0.179 351 N C 1.699 177.062 175.510 -0.246 0.000 1.016 351 N CA 0.783 53.600 53.050 -0.387 0.000 0.876 351 N CB -0.340 37.659 38.487 -0.813 0.000 0.979 351 N HN 0.453 nan 8.380 nan 0.000 0.432 352 V N 0.634 120.441 119.914 -0.178 0.000 2.307 352 V HA -0.120 4.016 4.120 0.027 0.000 0.245 352 V C 2.421 178.453 176.094 -0.104 0.000 1.045 352 V CA 2.056 64.294 62.300 -0.104 0.000 1.024 352 V CB -1.233 30.547 31.823 -0.072 0.000 0.651 352 V HN 0.310 nan 8.190 nan 0.000 0.449 353 G N -0.230 108.507 108.800 -0.105 0.000 2.446 353 G HA2 -0.277 3.699 3.960 0.027 0.000 0.217 353 G HA3 -0.277 3.699 3.960 0.027 0.000 0.217 353 G C 1.580 176.369 174.900 -0.185 0.000 1.168 353 G CA 1.171 46.200 45.100 -0.118 0.000 0.771 353 G HN 0.441 nan 8.290 nan 0.000 0.551 354 I N 0.966 121.436 120.570 -0.167 0.000 2.394 354 I HA -0.040 4.146 4.170 0.027 0.000 0.251 354 I C 2.815 178.791 176.117 -0.234 0.000 1.136 354 I CA 1.113 62.304 61.300 -0.183 0.000 1.425 354 I CB -0.074 37.873 38.000 -0.089 0.000 1.079 354 I HN 0.081 nan 8.210 nan 0.000 0.425 355 S N 0.203 115.762 115.700 -0.236 0.000 2.368 355 S HA -0.160 4.326 4.470 0.027 0.000 0.224 355 S C 1.970 175.962 174.600 -1.013 0.000 1.029 355 S CA 1.175 59.074 58.200 -0.502 0.000 0.988 355 S CB -0.206 62.817 63.200 -0.295 0.000 0.838 355 S HN 0.418 nan 8.310 nan 0.000 0.462 356 K N 0.766 120.827 120.400 -0.565 0.000 2.097 356 K HA 0.045 4.381 4.320 0.027 0.000 0.205 356 K C 1.953 178.450 176.600 -0.172 0.000 1.050 356 K CA 1.035 57.152 56.287 -0.284 0.000 0.938 356 K CB -0.284 32.211 32.500 -0.009 0.000 0.718 356 K HN 0.319 nan 8.250 nan 0.000 0.442 357 I N 0.948 121.333 120.570 -0.308 0.000 2.226 357 I HA -0.279 3.907 4.170 0.027 0.000 0.245 357 I C 2.491 178.468 176.117 -0.233 0.000 1.100 357 I CA 1.028 62.071 61.300 -0.427 0.000 1.374 357 I CB -0.366 37.171 38.000 -0.773 0.000 1.057 357 I HN 0.149 nan 8.210 nan 0.000 0.413 358 A N 0.988 123.632 122.820 -0.292 0.000 1.908 358 A HA -0.227 4.109 4.320 0.027 0.000 0.218 358 A C 2.210 179.780 177.584 -0.024 0.000 1.181 358 A CA 1.610 53.525 52.037 -0.204 0.000 0.627 358 A CB -1.201 17.637 19.000 -0.270 0.000 0.818 358 A HN 0.416 nan 8.150 nan 0.000 0.445 359 F N -0.329 119.636 119.950 0.026 0.000 2.134 359 F HA -0.215 4.328 4.527 0.027 0.000 0.299 359 F C 2.256 178.107 175.800 0.086 0.000 1.097 359 F CA 1.097 59.130 58.000 0.054 0.000 1.264 359 F CB -0.343 38.698 39.000 0.070 0.000 1.001 359 F HN 0.331 nan 8.300 nan 0.000 0.479 360 D N 1.188 121.771 120.400 0.304 0.000 2.084 360 D HA -0.185 4.471 4.640 0.027 0.000 0.194 360 D C 1.997 178.443 176.300 0.244 0.000 0.990 360 D CA 1.627 55.811 54.000 0.307 0.000 0.826 360 D CB -0.183 40.921 40.800 0.507 0.000 0.971 360 D HN 0.412 nan 8.370 nan 0.000 0.453 361 I N -3.254 117.448 120.570 0.219 0.000 3.030 361 I HA 0.321 4.507 4.170 0.027 0.000 0.270 361 I C 0.924 177.088 176.117 0.077 0.000 1.211 361 I CA 0.444 61.836 61.300 0.152 0.000 1.479 361 I CB -0.299 37.785 38.000 0.139 0.000 1.105 361 I HN 0.124 nan 8.210 nan 0.000 0.447 362 G N 0.871 109.707 108.800 0.060 0.000 2.785 362 G HA2 -0.018 3.958 3.960 0.027 0.000 0.686 362 G HA3 -0.018 3.958 3.960 0.027 0.000 0.686 362 G C 0.378 175.215 174.900 -0.106 0.000 1.155 362 G CA -0.313 44.796 45.100 0.014 0.000 0.760 362 G HN 0.591 nan 8.290 nan 0.000 0.624 363 A N 0.805 123.477 122.820 -0.247 0.000 1.969 363 A HA 0.092 4.428 4.320 0.027 0.000 0.218 363 A C 2.005 179.224 177.584 -0.610 0.000 1.169 363 A CA 2.192 53.855 52.037 -0.623 0.000 0.635 363 A CB -0.346 17.924 19.000 -1.217 0.000 0.810 363 A HN 0.891 nan 8.150 nan 0.000 0.445 364 E N 0.399 120.395 120.200 -0.340 0.000 2.097 364 E HA -0.204 4.162 4.350 0.027 0.000 0.196 364 E C 2.352 178.957 176.600 0.009 0.000 1.000 364 E CA 1.663 58.023 56.400 -0.066 0.000 0.804 364 E CB -0.202 29.536 29.700 0.063 0.000 0.740 364 E HN 0.833 nan 8.360 nan 0.000 0.454 365 S N 0.558 116.241 115.700 -0.028 0.000 2.383 365 S HA -0.110 4.376 4.470 0.027 0.000 0.227 365 S C 2.041 176.625 174.600 -0.027 0.000 1.026 365 S CA 0.667 58.864 58.200 -0.005 0.000 0.981 365 S CB -0.356 62.844 63.200 0.001 0.000 0.818 365 S HN 0.173 nan 8.310 nan 0.000 0.472 366 I N 0.140 120.661 120.570 -0.082 0.000 2.233 366 I HA -0.081 4.106 4.170 0.027 0.000 0.243 366 I C 2.544 178.615 176.117 -0.077 0.000 1.093 366 I CA 1.577 62.819 61.300 -0.097 0.000 1.380 366 I CB -0.516 37.387 38.000 -0.163 0.000 1.067 366 I HN 0.285 nan 8.210 nan 0.000 0.413 367 Y N 1.246 121.429 120.300 -0.196 0.000 2.128 367 Y HA -0.351 4.215 4.550 0.026 0.000 0.284 367 Y C 2.920 178.799 175.900 -0.034 0.000 1.154 367 Y CA 2.016 60.064 58.100 -0.087 0.000 1.149 367 Y CB -0.420 38.044 38.460 0.007 0.000 0.976 367 Y HN 0.086 nan 8.280 nan 0.000 0.505 368 S N -0.851 114.873 115.700 0.040 0.000 2.370 368 S HA -0.187 4.299 4.470 0.027 0.000 0.226 368 S C 1.993 176.516 174.600 -0.129 0.000 1.033 368 S CA 1.700 59.887 58.200 -0.022 0.000 1.011 368 S CB -0.841 62.398 63.200 0.066 0.000 0.852 368 S HN 0.335 nan 8.310 nan 0.000 0.457 369 V N 1.924 121.773 119.914 -0.108 0.000 2.307 369 V HA -0.133 4.003 4.120 0.027 0.000 0.245 369 V C 2.489 178.449 176.094 -0.222 0.000 1.045 369 V CA 2.066 64.297 62.300 -0.114 0.000 1.024 369 V CB -0.610 31.193 31.823 -0.034 0.000 0.651 369 V HN 0.518 nan 8.190 nan 0.000 0.449 370 M N -0.630 118.817 119.600 -0.256 0.000 2.159 370 M HA -0.197 4.299 4.480 0.027 0.000 0.263 370 M C 2.389 178.458 176.300 -0.385 0.000 1.063 370 M CA 1.675 56.768 55.300 -0.345 0.000 1.110 370 M CB -0.485 31.967 32.600 -0.247 0.000 1.374 370 M HN 0.348 nan 8.290 nan 0.000 0.411 371 Q N 0.896 120.425 119.800 -0.452 0.000 2.046 371 Q HA -0.187 4.169 4.340 0.027 0.000 0.200 371 Q C 1.790 177.630 176.000 -0.266 0.000 0.975 371 Q CA 1.728 57.279 55.803 -0.420 0.000 0.836 371 Q CB -0.211 28.179 28.738 -0.580 0.000 0.896 371 Q HN 0.595 nan 8.270 nan 0.000 0.428 372 Q N 0.003 119.664 119.800 -0.233 0.000 2.124 372 Q HA -0.114 4.242 4.340 0.027 0.000 0.202 372 Q C 2.086 177.961 176.000 -0.209 0.000 0.977 372 Q CA 1.794 57.492 55.803 -0.174 0.000 0.850 372 Q CB -0.061 28.599 28.738 -0.130 0.000 0.901 372 Q HN 0.446 nan 8.270 nan 0.000 0.429 373 V N -3.710 116.026 119.914 -0.297 0.000 3.217 373 V HA 0.229 4.365 4.120 0.027 0.000 0.264 373 V C 1.197 177.088 176.094 -0.337 0.000 1.135 373 V CA 1.222 63.295 62.300 -0.379 0.000 1.142 373 V CB -0.193 31.279 31.823 -0.585 0.000 0.754 373 V HN 0.432 nan 8.190 nan 0.000 0.484 374 G N 0.105 108.753 108.800 -0.253 0.000 2.154 374 G HA2 -0.173 3.803 3.960 0.027 0.000 0.186 374 G HA3 -0.173 3.803 3.960 0.027 0.000 0.186 374 G C -0.146 174.666 174.900 -0.147 0.000 1.000 374 G CA -0.036 44.978 45.100 -0.143 0.000 0.664 374 G HN 0.532 nan 8.290 nan 0.000 0.513 375 L N 0.799 121.888 121.223 -0.223 0.000 2.477 375 L HA 0.426 4.782 4.340 0.027 0.000 0.272 375 L C 1.750 178.533 176.870 -0.144 0.000 1.157 375 L CA 1.063 55.791 54.840 -0.188 0.000 0.889 375 L CB 0.513 42.439 42.059 -0.221 0.000 1.158 375 L HN 1.017 nan 8.230 nan 0.000 0.473 376 G N 2.070 110.802 108.800 -0.114 0.000 2.179 376 G HA2 -0.211 3.765 3.960 0.027 0.000 0.257 376 G HA3 -0.211 3.765 3.960 0.027 0.000 0.257 376 G C 0.111 174.972 174.900 -0.065 0.000 1.010 376 G CA -0.213 44.836 45.100 -0.084 0.000 0.736 376 G HN 0.552 nan 8.290 nan 0.000 0.513 377 Q N 0.168 119.927 119.800 -0.069 0.000 2.348 377 Q HA 0.392 4.748 4.340 0.027 0.000 0.271 377 Q C -0.329 175.650 176.000 -0.035 0.000 1.067 377 Q CA -0.909 54.864 55.803 -0.049 0.000 0.839 377 Q CB 1.351 30.053 28.738 -0.059 0.000 1.354 377 Q HN 0.362 nan 8.270 nan 0.000 0.447 378 D N 1.211 121.595 120.400 -0.026 0.000 2.487 378 D HA -0.043 4.613 4.640 0.027 0.000 0.243 378 D C 0.838 177.126 176.300 -0.020 0.000 1.154 378 D CA 0.457 54.444 54.000 -0.022 0.000 0.876 378 D CB 1.071 41.860 40.800 -0.018 0.000 1.161 378 D HN 0.623 nan 8.370 nan 0.000 0.478 379 T N 1.001 115.537 114.554 -0.029 0.000 2.995 379 T HA 0.092 4.458 4.350 0.027 0.000 0.269 379 T C 1.556 176.223 174.700 -0.054 0.000 1.091 379 T CA 0.782 62.851 62.100 -0.052 0.000 1.128 379 T CB 0.043 68.863 68.868 -0.080 0.000 0.891 379 T HN 0.654 nan 8.240 nan 0.000 0.492 380 G N 1.152 109.934 108.800 -0.031 0.000 2.176 380 G HA2 -0.204 3.772 3.960 0.027 0.000 0.253 380 G HA3 -0.204 3.772 3.960 0.027 0.000 0.253 380 G C -0.054 174.834 174.900 -0.019 0.000 0.979 380 G CA 0.103 45.187 45.100 -0.026 0.000 0.641 380 G HN 0.647 nan 8.290 nan 0.000 0.530 381 L N 1.311 122.529 121.223 -0.008 0.000 2.278 381 L HA 0.562 4.918 4.340 0.027 0.000 0.287 381 L C 1.559 178.465 176.870 0.060 0.000 1.072 381 L CA 0.033 54.900 54.840 0.045 0.000 0.819 381 L CB 1.430 43.524 42.059 0.059 0.000 1.176 381 L HN 0.125 nan 8.230 nan 0.000 0.435 382 G N 3.144 111.953 108.800 0.015 0.000 3.375 382 G HA2 0.002 3.978 3.960 0.027 0.000 0.247 382 G HA3 0.002 3.978 3.960 0.027 0.000 0.247 382 G C 0.062 174.941 174.900 -0.035 0.000 1.343 382 G CA -0.283 44.791 45.100 -0.043 0.000 1.368 382 G HN 0.350 nan 8.290 nan 0.000 0.549 383 F N 2.368 122.273 119.950 -0.075 0.000 2.506 383 F HA 0.245 4.788 4.527 0.027 0.000 0.371 383 F C -1.239 174.531 175.800 -0.049 0.000 1.078 383 F CA -2.227 55.743 58.000 -0.050 0.000 1.195 383 F CB 0.941 39.930 39.000 -0.019 0.000 1.099 383 F HN 0.077 nan 8.300 nan 0.000 0.548 384 P HA 0.046 nan 4.420 nan 0.000 0.261 384 P C 0.544 177.862 177.300 0.031 0.000 1.183 384 P CA 0.848 63.897 63.100 -0.086 0.000 0.761 384 P CB 0.460 32.049 31.700 -0.185 0.000 0.785 385 G N 1.962 110.772 108.800 0.017 0.000 2.166 385 G HA2 -0.306 3.670 3.960 0.027 0.000 0.260 385 G HA3 -0.306 3.670 3.960 0.027 0.000 0.260 385 G C 0.190 175.121 174.900 0.052 0.000 0.986 385 G CA 0.190 45.307 45.100 0.029 0.000 0.683 385 G HN 0.688 nan 8.290 nan 0.000 0.527 386 E N 0.721 120.969 120.200 0.080 0.000 2.376 386 E HA 0.258 4.624 4.350 0.027 0.000 0.266 386 E C 0.804 177.418 176.600 0.022 0.000 1.009 386 E CA -0.460 55.980 56.400 0.066 0.000 0.902 386 E CB 0.348 30.103 29.700 0.091 0.000 0.972 386 E HN 0.269 nan 8.360 nan 0.000 0.439 387 R N 2.848 123.350 120.500 0.004 0.000 2.532 387 R HA 0.196 4.552 4.340 0.027 0.000 0.272 387 R C 0.523 176.806 176.300 -0.029 0.000 1.032 387 R CA -0.391 55.701 56.100 -0.014 0.000 1.089 387 R CB 1.250 31.539 30.300 -0.019 0.000 1.098 387 R HN 0.418 nan 8.270 nan 0.000 0.526 388 V N 0.426 120.319 119.914 -0.036 0.000 3.431 388 V HA 0.117 4.253 4.120 0.027 0.000 0.253 388 V C 1.290 177.347 176.094 -0.062 0.000 1.184 388 V CA 1.238 63.512 62.300 -0.043 0.000 1.104 388 V CB -0.237 31.567 31.823 -0.032 0.000 0.799 388 V HN 1.138 nan 8.190 nan 0.000 0.462 389 G N 1.228 109.989 108.800 -0.064 0.000 2.539 389 G HA2 -0.293 3.683 3.960 0.027 0.000 0.256 389 G HA3 -0.293 3.683 3.960 0.027 0.000 0.256 389 G C -0.258 174.607 174.900 -0.058 0.000 1.233 389 G CA 0.360 45.413 45.100 -0.079 0.000 0.936 389 G HN 0.733 nan 8.290 nan 0.000 0.571 390 N N -1.709 116.956 118.700 -0.059 0.000 2.493 390 N HA 0.523 5.279 4.740 0.027 0.000 0.279 390 N C -1.568 173.939 175.510 -0.005 0.000 1.082 390 N CA -0.530 52.503 53.050 -0.028 0.000 0.963 390 N CB 1.573 40.043 38.487 -0.028 0.000 1.627 390 N HN 1.020 nan 8.380 nan 0.000 0.499 391 L N 5.066 126.312 121.223 0.037 0.000 2.337 391 L HA 0.680 5.036 4.340 0.027 0.000 0.269 391 L C -2.334 174.676 176.870 0.234 0.000 1.018 391 L CA -1.758 53.146 54.840 0.106 0.000 0.876 391 L CB 0.773 42.853 42.059 0.034 0.000 1.236 391 L HN 0.462 nan 8.230 nan 0.000 0.436 392 P HA 0.162 nan 4.420 nan 0.000 0.268 392 P C -1.061 176.385 177.300 0.243 0.000 1.204 392 P CA -0.031 63.160 63.100 0.151 0.000 0.768 392 P CB 0.824 32.589 31.700 0.107 0.000 0.842 393 N N 1.382 120.022 118.700 -0.100 0.000 2.272 393 N HA 0.306 5.062 4.740 0.027 0.000 0.305 393 N C -1.131 173.952 175.510 -0.711 0.000 1.103 393 N CA -0.497 52.340 53.050 -0.355 0.000 0.791 393 N CB 1.141 39.389 38.487 -0.398 0.000 1.356 393 N HN 0.373 nan 8.380 nan 0.000 0.486 394 H N 1.384 119.866 119.070 -0.980 0.000 2.637 394 H HA 0.274 4.846 4.556 0.026 0.000 0.363 394 H C 0.619 175.627 175.328 -0.533 0.000 1.131 394 H CA -0.693 54.803 56.048 -0.919 0.000 1.183 394 H CB 2.315 31.199 29.762 -1.464 0.000 1.637 394 H HN 0.410 nan 8.280 nan 0.000 0.531 395 R N 1.244 121.609 120.500 -0.225 0.000 2.073 395 R HA -0.029 4.327 4.340 0.027 0.000 0.234 395 R C -0.282 175.991 176.300 -0.044 0.000 1.134 395 R CA 1.329 57.362 56.100 -0.111 0.000 0.952 395 R CB 0.186 30.434 30.300 -0.087 0.000 0.850 395 R HN 0.458 nan 8.270 nan 0.000 0.433 396 K N -0.180 120.191 120.400 -0.047 0.000 2.502 396 K HA 0.109 4.445 4.320 0.027 0.000 0.254 396 K C -1.379 175.219 176.600 -0.004 0.000 0.947 396 K CA -0.515 55.788 56.287 0.026 0.000 0.834 396 K CB 1.096 33.612 32.500 0.026 0.000 1.112 396 K HN -0.003 nan 8.250 nan 0.000 0.427 397 W N 4.754 126.037 121.300 -0.029 0.000 2.419 397 W HA 0.181 4.857 4.660 0.025 0.000 0.312 397 W C -1.548 174.894 176.519 -0.127 0.000 1.323 397 W CA -0.907 56.357 57.345 -0.135 0.000 1.293 397 W CB 0.098 29.503 29.460 -0.092 0.000 1.324 397 W HN 0.363 nan 8.180 nan 0.000 0.512 398 P HA 0.088 nan 4.420 nan 0.000 0.274 398 P C 0.975 178.320 177.300 0.074 0.000 1.246 398 P CA -0.427 62.679 63.100 0.010 0.000 0.795 398 P CB 1.002 32.672 31.700 -0.049 0.000 1.006 399 K N 0.644 121.065 120.400 0.035 0.000 2.044 399 K HA -0.209 4.127 4.320 0.027 0.000 0.210 399 K C 1.823 178.529 176.600 0.175 0.000 1.049 399 K CA 2.112 58.412 56.287 0.021 0.000 0.927 399 K CB -0.730 31.674 32.500 -0.161 0.000 0.713 399 K HN 0.527 nan 8.250 nan 0.000 0.443 400 A N 1.076 123.969 122.820 0.122 0.000 1.930 400 A HA -0.172 4.164 4.320 0.027 0.000 0.217 400 A C 1.878 179.524 177.584 0.103 0.000 1.175 400 A CA 1.641 53.758 52.037 0.135 0.000 0.627 400 A CB -0.318 18.706 19.000 0.039 0.000 0.815 400 A HN 0.266 nan 8.150 nan 0.000 0.443 401 E N -0.610 119.645 120.200 0.091 0.000 2.152 401 E HA -0.047 4.319 4.350 0.027 0.000 0.192 401 E C 2.080 178.858 176.600 0.297 0.000 0.983 401 E CA 1.423 57.916 56.400 0.155 0.000 0.818 401 E CB -0.548 29.111 29.700 -0.069 0.000 0.758 401 E HN 0.556 nan 8.360 nan 0.000 0.467 402 T N 0.472 115.190 114.554 0.274 0.000 2.652 402 T HA -0.214 4.152 4.350 0.027 0.000 0.267 402 T C 1.908 176.626 174.700 0.031 0.000 1.039 402 T CA 1.596 63.759 62.100 0.104 0.000 1.153 402 T CB -0.418 68.585 68.868 0.225 0.000 0.863 402 T HN 0.297 nan 8.240 nan 0.000 0.428 403 A N 1.730 124.645 122.820 0.158 0.000 1.858 403 A HA -0.132 4.204 4.320 0.027 0.000 0.216 403 A C 2.657 180.130 177.584 -0.186 0.000 1.190 403 A CA 2.454 54.528 52.037 0.061 0.000 0.617 403 A CB -1.406 17.780 19.000 0.311 0.000 0.827 403 A HN 0.639 nan 8.150 nan 0.000 0.443 404 T N -1.506 112.898 114.554 -0.249 0.000 2.833 404 T HA -0.156 4.210 4.350 0.027 0.000 0.269 404 T C 1.766 176.234 174.700 -0.388 0.000 1.054 404 T CA 1.518 63.267 62.100 -0.586 0.000 1.135 404 T CB -0.552 68.229 68.868 -0.146 0.000 0.869 404 T HN 0.300 nan 8.240 nan 0.000 0.466 405 L N 1.942 123.085 121.223 -0.133 0.000 2.017 405 L HA 0.240 4.596 4.340 0.027 0.000 0.208 405 L C 2.841 179.642 176.870 -0.115 0.000 1.073 405 L CA 1.951 56.754 54.840 -0.061 0.000 0.745 405 L CB -1.232 40.772 42.059 -0.092 0.000 0.894 405 L HN 0.315 nan 8.230 nan 0.000 0.432 406 A N -0.753 121.975 122.820 -0.153 0.000 2.019 406 A HA -0.212 4.124 4.320 0.027 0.000 0.219 406 A C 1.840 179.437 177.584 0.021 0.000 1.164 406 A CA 1.737 53.722 52.037 -0.087 0.000 0.644 406 A CB -1.075 17.860 19.000 -0.109 0.000 0.805 406 A HN 0.825 nan 8.150 nan 0.000 0.449 407 Y N -3.526 116.795 120.300 0.034 0.000 2.636 407 Y HA 0.492 5.057 4.550 0.025 0.000 0.260 407 Y C 1.022 177.000 175.900 0.130 0.000 1.177 407 Y CA -0.184 57.955 58.100 0.065 0.000 1.209 407 Y CB -0.470 38.019 38.460 0.047 0.000 1.166 407 Y HN 0.350 nan 8.280 nan 0.000 0.531 408 G N 0.775 109.624 108.800 0.080 0.000 2.153 408 G HA2 -0.441 3.535 3.960 0.027 0.000 0.252 408 G HA3 -0.441 3.535 3.960 0.027 0.000 0.252 408 G C 0.403 175.391 174.900 0.147 0.000 0.994 408 G CA 0.754 45.927 45.100 0.122 0.000 0.698 408 G HN 0.659 nan 8.290 nan 0.000 0.521 409 Y N 0.620 120.893 120.300 -0.045 0.000 2.314 409 Y HA 0.351 4.915 4.550 0.024 0.000 0.294 409 Y C 2.086 177.985 175.900 -0.002 0.000 1.119 409 Y CA 1.397 59.509 58.100 0.021 0.000 1.179 409 Y CB 0.137 38.616 38.460 0.031 0.000 1.025 409 Y HN 0.305 nan 8.280 nan 0.000 0.541 410 G N 2.177 111.001 108.800 0.040 0.000 3.343 410 G HA2 0.478 4.454 3.960 0.027 0.000 0.279 410 G HA3 0.478 4.454 3.960 0.027 0.000 0.279 410 G C -1.333 173.589 174.900 0.037 0.000 0.919 410 G CA 0.172 45.288 45.100 0.026 0.000 1.812 410 G HN 0.459 nan 8.290 nan 0.000 0.584 411 L N -2.208 118.998 121.223 -0.028 0.000 3.025 411 L HA 0.611 4.967 4.340 0.027 0.000 0.240 411 L C -1.068 175.765 176.870 -0.063 0.000 0.985 411 L CA -0.925 53.904 54.840 -0.019 0.000 1.029 411 L CB 0.814 42.882 42.059 0.015 0.000 1.519 411 L HN -0.019 nan 8.230 nan 0.000 0.422 412 S N 1.202 116.851 115.700 -0.085 0.000 2.532 412 S HA 0.938 5.424 4.470 0.027 0.000 0.299 412 S C -0.396 174.084 174.600 -0.201 0.000 1.105 412 S CA -0.193 57.924 58.200 -0.138 0.000 1.018 412 S CB 1.876 65.016 63.200 -0.101 0.000 1.021 412 S HN 1.315 nan 8.310 nan 0.000 0.483 413 V N -0.291 119.398 119.914 -0.375 0.000 3.181 413 V HA 0.930 5.066 4.120 0.027 0.000 0.308 413 V C -0.161 175.544 176.094 -0.648 0.000 1.214 413 V CA -1.020 61.026 62.300 -0.423 0.000 1.053 413 V CB 1.428 33.032 31.823 -0.365 0.000 1.069 413 V HN 0.873 nan 8.190 nan 0.000 0.441 414 T N -1.517 112.799 114.554 -0.398 0.000 2.952 414 T HA 0.767 5.133 4.350 0.027 0.000 0.286 414 T C 1.132 175.771 174.700 -0.101 0.000 1.024 414 T CA -0.035 61.915 62.100 -0.250 0.000 1.029 414 T CB 1.622 70.439 68.868 -0.085 0.000 1.094 414 T HN 1.666 nan 8.240 nan 0.000 0.515 415 A N 0.928 123.886 122.820 0.229 0.000 1.972 415 A HA 0.061 4.397 4.320 0.027 0.000 0.219 415 A C 2.256 179.915 177.584 0.124 0.000 1.169 415 A CA 0.814 53.028 52.037 0.295 0.000 0.635 415 A CB -0.914 18.242 19.000 0.260 0.000 0.810 415 A HN 0.815 nan 8.150 nan 0.000 0.446 416 I N -0.115 120.485 120.570 0.050 0.000 2.179 416 I HA -0.279 3.907 4.170 0.027 0.000 0.242 416 I C 2.627 178.767 176.117 0.039 0.000 1.088 416 I CA 1.667 62.973 61.300 0.010 0.000 1.357 416 I CB -1.440 36.525 38.000 -0.059 0.000 1.051 416 I HN 0.499 nan 8.210 nan 0.000 0.409 417 Q N -0.047 119.761 119.800 0.014 0.000 2.084 417 Q HA -0.232 4.124 4.340 0.027 0.000 0.202 417 Q C 2.296 178.334 176.000 0.064 0.000 0.978 417 Q CA 1.348 57.165 55.803 0.024 0.000 0.844 417 Q CB -0.193 28.513 28.738 -0.053 0.000 0.898 417 Q HN 0.301 nan 8.270 nan 0.000 0.426 418 L N 0.345 121.615 121.223 0.078 0.000 2.056 418 L HA -0.120 4.236 4.340 0.027 0.000 0.207 418 L C 2.140 179.158 176.870 0.247 0.000 1.078 418 L CA 1.873 56.817 54.840 0.172 0.000 0.749 418 L CB -0.671 41.502 42.059 0.191 0.000 0.901 418 L HN 0.135 nan 8.230 nan 0.000 0.433 419 A N -1.892 121.038 122.820 0.182 0.000 1.898 419 A HA -0.274 4.062 4.320 0.027 0.000 0.216 419 A C 2.370 180.103 177.584 0.248 0.000 1.181 419 A CA 1.691 53.846 52.037 0.196 0.000 0.620 419 A CB -1.016 18.065 19.000 0.135 0.000 0.819 419 A HN 0.678 nan 8.150 nan 0.000 0.442 420 H N -0.519 118.600 119.070 0.081 0.000 2.387 420 H HA -0.056 4.516 4.556 0.026 0.000 0.299 420 H C 2.262 177.612 175.328 0.038 0.000 1.090 420 H CA 1.071 57.142 56.048 0.039 0.000 1.332 420 H CB 0.067 29.823 29.762 -0.011 0.000 1.386 420 H HN 0.469 nan 8.280 nan 0.000 0.516 421 A N 0.253 123.076 122.820 0.005 0.000 1.898 421 A HA -0.173 4.163 4.320 0.027 0.000 0.216 421 A C 1.972 179.623 177.584 0.111 0.000 1.181 421 A CA 1.115 53.066 52.037 -0.143 0.000 0.620 421 A CB -0.899 17.920 19.000 -0.301 0.000 0.819 421 A HN 0.490 nan 8.150 nan 0.000 0.442 422 Y N -0.185 120.237 120.300 0.203 0.000 2.314 422 Y HA 0.035 4.603 4.550 0.030 0.000 0.293 422 Y C 2.822 178.764 175.900 0.070 0.000 1.129 422 Y CA 0.545 58.787 58.100 0.237 0.000 1.201 422 Y CB -0.389 38.227 38.460 0.261 0.000 0.999 422 Y HN 0.333 nan 8.280 nan 0.000 0.541 423 A N -0.015 122.905 122.820 0.166 0.000 1.902 423 A HA -0.133 4.203 4.320 0.027 0.000 0.217 423 A C 2.463 180.006 177.584 -0.068 0.000 1.181 423 A CA 1.736 53.804 52.037 0.053 0.000 0.623 423 A CB -1.222 17.846 19.000 0.114 0.000 0.818 423 A HN 0.383 nan 8.150 nan 0.000 0.443 424 A N -0.333 122.419 122.820 -0.113 0.000 1.865 424 A HA -0.114 4.222 4.320 0.027 0.000 0.217 424 A C 2.164 179.661 177.584 -0.144 0.000 1.191 424 A CA 1.882 53.827 52.037 -0.153 0.000 0.623 424 A CB -0.750 18.117 19.000 -0.222 0.000 0.826 424 A HN 0.756 nan 8.150 nan 0.000 0.444 425 L N -0.353 120.788 121.223 -0.137 0.000 2.046 425 L HA -0.075 4.281 4.340 0.027 0.000 0.208 425 L C 2.653 179.281 176.870 -0.403 0.000 1.077 425 L CA 2.275 56.996 54.840 -0.198 0.000 0.747 425 L CB -0.695 41.254 42.059 -0.183 0.000 0.896 425 L HN 0.350 nan 8.230 nan 0.000 0.432 426 A N -0.699 121.745 122.820 -0.627 0.000 1.930 426 A HA -0.194 4.142 4.320 0.027 0.000 0.217 426 A C 1.813 179.172 177.584 -0.375 0.000 1.175 426 A CA 1.448 52.946 52.037 -0.900 0.000 0.627 426 A CB -0.812 17.680 19.000 -0.846 0.000 0.815 426 A HN 0.556 nan 8.150 nan 0.000 0.443 427 N N 0.983 119.549 118.700 -0.223 0.000 2.623 427 N HA 0.074 4.830 4.740 0.027 0.000 0.263 427 N C -0.833 174.617 175.510 -0.100 0.000 1.218 427 N CA 0.139 53.118 53.050 -0.119 0.000 0.949 427 N CB -0.640 37.803 38.487 -0.074 0.000 1.270 427 N HN 0.244 nan 8.380 nan 0.000 0.507 428 D N -0.044 120.286 120.400 -0.117 0.000 2.708 428 D HA -0.194 4.462 4.640 0.027 0.000 0.236 428 D C 0.889 177.146 176.300 -0.072 0.000 1.146 428 D CA 1.255 55.206 54.000 -0.081 0.000 0.662 428 D CB -1.378 39.394 40.800 -0.047 0.000 1.059 428 D HN 0.642 nan 8.370 nan 0.000 0.428 429 G N 0.016 108.761 108.800 -0.091 0.000 2.148 429 G HA2 -0.373 3.603 3.960 0.027 0.000 0.254 429 G HA3 -0.373 3.603 3.960 0.027 0.000 0.254 429 G C 0.277 175.133 174.900 -0.074 0.000 0.981 429 G CA 0.808 45.862 45.100 -0.075 0.000 0.670 429 G HN 0.591 nan 8.290 nan 0.000 0.528 430 K N 0.610 120.966 120.400 -0.074 0.000 2.235 430 K HA 0.583 4.919 4.320 0.027 0.000 0.266 430 K C -0.239 176.317 176.600 -0.074 0.000 0.980 430 K CA -0.269 55.980 56.287 -0.062 0.000 0.849 430 K CB 1.123 33.599 32.500 -0.041 0.000 1.098 430 K HN 0.071 nan 8.250 nan 0.000 0.445 431 S N 3.822 119.474 115.700 -0.081 0.000 2.410 431 S HA 0.258 4.744 4.470 0.027 0.000 0.304 431 S C -0.624 173.982 174.600 0.011 0.000 1.095 431 S CA -0.716 57.426 58.200 -0.096 0.000 1.089 431 S CB 0.435 63.520 63.200 -0.191 0.000 0.968 431 S HN 0.385 nan 8.310 nan 0.000 0.480 432 V N 8.328 128.283 119.914 0.069 0.000 2.498 432 V HA 0.344 4.480 4.120 0.027 0.000 0.279 432 V C -2.043 174.151 176.094 0.166 0.000 1.048 432 V CA -1.938 60.414 62.300 0.087 0.000 0.967 432 V CB 0.927 32.783 31.823 0.054 0.000 0.988 432 V HN 0.696 nan 8.190 nan 0.000 0.473 433 P HA 0.091 nan 4.420 nan 0.000 0.265 433 P C -0.149 177.124 177.300 -0.045 0.000 1.193 433 P CA -0.035 63.090 63.100 0.042 0.000 0.765 433 P CB 0.362 32.071 31.700 0.014 0.000 0.823 434 L N 1.969 123.067 121.223 -0.209 0.000 2.485 434 L HA 0.196 4.552 4.340 0.027 0.000 0.275 434 L C 0.921 177.727 176.870 -0.107 0.000 1.207 434 L CA 0.849 55.546 54.840 -0.239 0.000 0.855 434 L CB 0.218 42.050 42.059 -0.379 0.000 1.114 434 L HN 0.407 nan 8.230 nan 0.000 0.485 435 S N 2.443 118.098 115.700 -0.074 0.000 2.548 435 S HA 0.418 4.904 4.470 0.027 0.000 0.276 435 S C 0.293 174.880 174.600 -0.022 0.000 1.129 435 S CA -0.722 57.462 58.200 -0.028 0.000 0.931 435 S CB 1.473 64.659 63.200 -0.022 0.000 1.068 435 S HN 0.580 nan 8.310 nan 0.000 0.480 436 M N 2.805 122.421 119.600 0.027 0.000 2.441 436 M HA 0.157 4.653 4.480 0.027 0.000 0.244 436 M C 0.766 177.059 176.300 -0.012 0.000 1.122 436 M CA 0.485 55.807 55.300 0.038 0.000 1.041 436 M CB -0.518 32.190 32.600 0.180 0.000 1.438 436 M HN 0.845 nan 8.290 nan 0.000 0.484 437 T N -1.674 112.847 114.554 -0.055 0.000 2.940 437 T HA 0.486 4.852 4.350 0.027 0.000 0.288 437 T C 0.125 174.774 174.700 -0.085 0.000 1.033 437 T CA -0.910 61.109 62.100 -0.135 0.000 1.033 437 T CB 2.153 70.877 68.868 -0.241 0.000 1.079 437 T HN 0.194 nan 8.240 nan 0.000 0.496 438 R N 1.297 121.746 120.500 -0.084 0.000 2.458 438 R HA 0.303 4.659 4.340 0.027 0.000 0.303 438 R C -0.867 175.406 176.300 -0.046 0.000 1.013 438 R CA -0.224 55.846 56.100 -0.051 0.000 1.026 438 R CB -0.102 30.174 30.300 -0.040 0.000 0.948 438 R HN 0.564 nan 8.270 nan 0.000 0.417 439 V N 6.199 126.096 119.914 -0.029 0.000 2.348 439 V HA 0.058 4.194 4.120 0.027 0.000 0.270 439 V C 0.300 176.387 176.094 -0.013 0.000 1.037 439 V CA -0.215 62.072 62.300 -0.022 0.000 0.872 439 V CB 1.294 33.108 31.823 -0.016 0.000 1.002 439 V HN 0.849 nan 8.190 nan 0.000 0.464 440 D N 3.028 123.421 120.400 -0.012 0.000 2.369 440 D HA 0.063 4.719 4.640 0.027 0.000 0.231 440 D C 1.163 177.462 176.300 -0.001 0.000 0.967 440 D CA 0.646 54.643 54.000 -0.004 0.000 0.905 440 D CB 0.425 41.223 40.800 -0.003 0.000 1.044 440 D HN 0.376 nan 8.370 nan 0.000 0.487 441 R N 1.464 121.962 120.500 -0.003 0.000 2.239 441 R HA 0.356 4.713 4.340 0.027 0.000 0.332 441 R C -1.035 175.265 176.300 -0.001 0.000 0.988 441 R CA -0.320 55.780 56.100 -0.000 0.000 0.859 441 R CB 0.919 31.219 30.300 0.001 0.000 1.148 441 R HN -0.224 nan 8.270 nan 0.000 0.482 442 V N 6.905 126.820 119.914 0.001 0.000 2.521 442 V HA 0.157 4.293 4.120 0.027 0.000 0.286 442 V C -1.589 174.507 176.094 0.003 0.000 1.034 442 V CA -1.193 61.108 62.300 0.002 0.000 1.045 442 V CB 0.658 32.484 31.823 0.005 0.000 0.974 442 V HN 0.766 nan 8.190 nan 0.000 0.480 443 P HA 0.213 nan 4.420 nan 0.000 0.272 443 P C 0.404 177.708 177.300 0.006 0.000 1.240 443 P CA -0.446 62.656 63.100 0.004 0.000 0.791 443 P CB 0.612 32.314 31.700 0.004 0.000 0.978 444 D N -0.004 120.399 120.400 0.005 0.000 2.158 444 D HA -0.001 4.655 4.640 0.027 0.000 0.197 444 D C 1.036 177.338 176.300 0.003 0.000 0.995 444 D CA 2.166 56.168 54.000 0.003 0.000 0.846 444 D CB -0.719 40.082 40.800 0.002 0.000 0.941 444 D HN 0.737 nan 8.370 nan 0.000 0.456 445 G N -1.177 107.627 108.800 0.007 0.000 2.731 445 G HA2 -0.097 3.879 3.960 0.027 0.000 0.686 445 G HA3 -0.097 3.879 3.960 0.027 0.000 0.686 445 G C -0.495 174.403 174.900 -0.004 0.000 1.395 445 G CA -0.328 44.776 45.100 0.006 0.000 0.870 445 G HN 0.266 nan 8.290 nan 0.000 0.591 446 V N 1.144 121.051 119.914 -0.011 0.000 2.495 446 V HA 0.619 4.755 4.120 0.027 0.000 0.298 446 V C 0.412 176.485 176.094 -0.035 0.000 1.031 446 V CA -0.742 61.546 62.300 -0.021 0.000 0.871 446 V CB 1.749 33.559 31.823 -0.021 0.000 0.988 446 V HN 0.967 nan 8.190 nan 0.000 0.432 447 Q N 2.860 122.642 119.800 -0.031 0.000 2.324 447 Q HA 0.290 4.646 4.340 0.027 0.000 0.257 447 Q C 0.430 176.404 176.000 -0.042 0.000 1.080 447 Q CA 0.061 55.842 55.803 -0.036 0.000 0.907 447 Q CB 1.244 29.967 28.738 -0.025 0.000 1.274 447 Q HN 0.826 nan 8.270 nan 0.000 0.434 448 V N 1.929 121.808 119.914 -0.059 0.000 3.621 448 V HA 0.436 4.572 4.120 0.027 0.000 0.263 448 V C 0.511 176.572 176.094 -0.056 0.000 1.272 448 V CA 0.259 62.518 62.300 -0.068 0.000 1.080 448 V CB 0.006 31.766 31.823 -0.105 0.000 0.816 448 V HN 0.560 nan 8.190 nan 0.000 0.451 449 I N 1.484 122.026 120.570 -0.047 0.000 2.619 449 I HA 0.447 4.633 4.170 0.027 0.000 0.292 449 I C 0.154 176.254 176.117 -0.028 0.000 1.100 449 I CA -0.622 60.659 61.300 -0.031 0.000 1.043 449 I CB 2.392 40.377 38.000 -0.025 0.000 1.239 449 I HN 0.189 nan 8.210 nan 0.000 0.420 450 S N 5.529 121.218 115.700 -0.018 0.000 2.560 450 S HA 0.185 4.671 4.470 0.027 0.000 0.284 450 S C -1.865 172.724 174.600 -0.019 0.000 1.327 450 S CA -0.608 57.583 58.200 -0.015 0.000 1.055 450 S CB 0.856 64.052 63.200 -0.007 0.000 0.868 450 S HN 0.415 nan 8.310 nan 0.000 0.506 451 P HA -0.115 nan 4.420 nan 0.000 0.216 451 P C 1.338 178.629 177.300 -0.015 0.000 1.150 451 P CA 1.318 64.406 63.100 -0.020 0.000 0.837 451 P CB 0.067 31.757 31.700 -0.016 0.000 0.786 452 E N -0.409 119.786 120.200 -0.008 0.000 2.072 452 E HA -0.122 4.244 4.350 0.027 0.000 0.191 452 E C 1.796 178.394 176.600 -0.003 0.000 0.985 452 E CA 1.007 57.405 56.400 -0.003 0.000 0.801 452 E CB -0.292 29.408 29.700 0.001 0.000 0.750 452 E HN -0.059 nan 8.360 nan 0.000 0.452 453 V N 1.192 121.103 119.914 -0.005 0.000 2.358 453 V HA -0.233 3.903 4.120 0.027 0.000 0.246 453 V C 2.427 178.510 176.094 -0.019 0.000 1.047 453 V CA 1.700 63.996 62.300 -0.007 0.000 1.035 453 V CB -0.678 31.142 31.823 -0.004 0.000 0.658 453 V HN 0.425 nan 8.190 nan 0.000 0.452 454 A N -0.686 122.118 122.820 -0.027 0.000 1.902 454 A HA -0.247 4.089 4.320 0.027 0.000 0.217 454 A C 2.561 180.126 177.584 -0.031 0.000 1.181 454 A CA 2.281 54.291 52.037 -0.045 0.000 0.623 454 A CB -0.799 18.165 19.000 -0.060 0.000 0.818 454 A HN 0.474 nan 8.150 nan 0.000 0.443 455 S N -1.028 114.663 115.700 -0.016 0.000 2.368 455 S HA -0.135 4.351 4.470 0.027 0.000 0.225 455 S C 2.065 176.674 174.600 0.015 0.000 1.030 455 S CA 2.165 60.367 58.200 0.004 0.000 0.999 455 S CB -0.562 62.640 63.200 0.004 0.000 0.844 455 S HN 0.650 nan 8.310 nan 0.000 0.459 456 T N 1.667 116.225 114.554 0.006 0.000 2.737 456 T HA -0.049 4.317 4.350 0.027 0.000 0.265 456 T C 1.870 176.572 174.700 0.003 0.000 1.038 456 T CA 1.518 63.622 62.100 0.006 0.000 1.144 456 T CB -0.562 68.309 68.868 0.005 0.000 0.866 456 T HN 0.278 nan 8.240 nan 0.000 0.434 457 V N 1.764 121.672 119.914 -0.011 0.000 2.332 457 V HA -0.250 3.886 4.120 0.027 0.000 0.248 457 V C 2.626 178.737 176.094 0.028 0.000 1.055 457 V CA 1.689 63.972 62.300 -0.029 0.000 1.038 457 V CB -0.836 30.936 31.823 -0.085 0.000 0.651 457 V HN 0.508 nan 8.190 nan 0.000 0.450 458 Q N 0.221 120.080 119.800 0.099 0.000 2.096 458 Q HA -0.167 4.189 4.340 0.027 0.000 0.204 458 Q C 2.423 178.510 176.000 0.144 0.000 0.982 458 Q CA 1.841 57.803 55.803 0.266 0.000 0.850 458 Q CB -0.619 28.280 28.738 0.269 0.000 0.901 458 Q HN 0.722 nan 8.270 nan 0.000 0.422 459 G N 0.451 109.294 108.800 0.072 0.000 2.422 459 G HA2 -0.229 3.747 3.960 0.027 0.000 0.218 459 G HA3 -0.229 3.747 3.960 0.027 0.000 0.218 459 G C 1.346 176.251 174.900 0.007 0.000 1.146 459 G CA 0.768 45.886 45.100 0.029 0.000 0.769 459 G HN 0.196 nan 8.290 nan 0.000 0.547 460 M N -0.081 119.520 119.600 0.001 0.000 2.200 460 M HA 0.175 4.671 4.480 0.027 0.000 0.265 460 M C 2.402 178.685 176.300 -0.027 0.000 1.066 460 M CA 0.868 56.158 55.300 -0.018 0.000 1.127 460 M CB -0.265 32.316 32.600 -0.032 0.000 1.379 460 M HN 0.087 nan 8.290 nan 0.000 0.420 461 L N -0.266 120.940 121.223 -0.028 0.000 2.217 461 L HA -0.172 4.184 4.340 0.027 0.000 0.211 461 L C 2.578 179.404 176.870 -0.074 0.000 1.107 461 L CA 1.038 55.840 54.840 -0.065 0.000 0.783 461 L CB -0.607 41.401 42.059 -0.085 0.000 0.919 461 L HN 0.452 nan 8.230 nan 0.000 0.442 462 Q N -0.043 119.731 119.800 -0.043 0.000 2.123 462 Q HA -0.202 4.154 4.340 0.027 0.000 0.199 462 Q C 2.154 178.155 176.000 0.001 0.000 0.966 462 Q CA 1.205 56.996 55.803 -0.020 0.000 0.845 462 Q CB 0.163 28.896 28.738 -0.007 0.000 0.907 462 Q HN 0.560 nan 8.270 nan 0.000 0.439 463 Q N -0.607 119.189 119.800 -0.006 0.000 2.119 463 Q HA -0.110 4.246 4.340 0.027 0.000 0.201 463 Q C 2.172 178.175 176.000 0.005 0.000 0.972 463 Q CA 1.355 57.158 55.803 0.000 0.000 0.847 463 Q CB 0.135 28.869 28.738 -0.007 0.000 0.903 463 Q HN 0.240 nan 8.270 nan 0.000 0.433 464 V N 0.426 120.336 119.914 -0.007 0.000 2.332 464 V HA -0.251 3.885 4.120 0.027 0.000 0.248 464 V C 2.194 178.304 176.094 0.027 0.000 1.055 464 V CA 1.543 63.843 62.300 -0.000 0.000 1.038 464 V CB -0.415 31.397 31.823 -0.019 0.000 0.651 464 V HN 0.183 nan 8.190 nan 0.000 0.450 465 V N -0.470 119.463 119.914 0.032 0.000 2.302 465 V HA -0.165 3.971 4.120 0.027 0.000 0.243 465 V C 2.233 178.369 176.094 0.070 0.000 1.036 465 V CA 1.926 64.257 62.300 0.052 0.000 1.020 465 V CB -0.471 31.387 31.823 0.059 0.000 0.657 465 V HN 0.583 nan 8.190 nan 0.000 0.453 466 E N -0.069 120.172 120.200 0.068 0.000 2.400 466 E HA 0.245 4.611 4.350 0.027 0.000 0.195 466 E C 0.935 177.569 176.600 0.058 0.000 1.012 466 E CA 0.398 56.845 56.400 0.079 0.000 0.875 466 E CB 0.207 29.966 29.700 0.097 0.000 0.859 466 E HN 0.588 nan 8.360 nan 0.000 0.498 467 A N 1.380 124.224 122.820 0.040 0.000 2.287 467 A HA 0.083 4.419 4.320 0.027 0.000 0.273 467 A C 0.246 177.844 177.584 0.023 0.000 1.091 467 A CA -0.403 51.648 52.037 0.024 0.000 0.817 467 A CB 0.445 19.452 19.000 0.011 0.000 1.069 467 A HN 0.077 nan 8.150 nan 0.000 0.492 468 Q N -0.205 119.597 119.800 0.005 0.000 2.269 468 Q HA 0.234 4.590 4.340 0.027 0.000 0.300 468 Q C 1.166 177.163 176.000 -0.003 0.000 1.070 468 Q CA 1.486 57.284 55.803 -0.010 0.000 0.957 468 Q CB 0.014 28.743 28.738 -0.016 0.000 1.131 468 Q HN 1.783 nan 8.270 nan 0.000 0.377 469 G N 2.858 111.656 108.800 -0.003 0.000 2.168 469 G HA2 -0.278 3.698 3.960 0.027 0.000 0.263 469 G HA3 -0.278 3.698 3.960 0.027 0.000 0.263 469 G C 0.378 175.297 174.900 0.031 0.000 0.977 469 G CA 0.173 45.276 45.100 0.006 0.000 0.659 469 G HN 0.916 nan 8.290 nan 0.000 0.533 470 G N -1.233 107.602 108.800 0.058 0.000 2.535 470 G HA2 0.537 4.513 3.960 0.027 0.000 0.282 470 G HA3 0.537 4.513 3.960 0.027 0.000 0.282 470 G C 0.522 175.480 174.900 0.098 0.000 1.350 470 G CA 0.111 45.248 45.100 0.062 0.000 1.039 470 G HN 0.897 nan 8.290 nan 0.000 0.509 471 V N 1.831 121.769 119.914 0.040 0.000 2.054 471 V HA 0.053 4.189 4.120 0.027 0.000 0.243 471 V C 1.244 177.286 176.094 -0.087 0.000 1.480 471 V CA 0.050 62.319 62.300 -0.053 0.000 1.440 471 V CB -1.553 30.256 31.823 -0.025 0.000 1.489 471 V HN 0.626 nan 8.190 nan 0.000 0.502 472 F N 1.739 121.650 119.950 -0.065 0.000 2.269 472 F HA -0.077 4.468 4.527 0.030 0.000 0.301 472 F C 2.027 177.786 175.800 -0.068 0.000 1.082 472 F CA 1.024 58.993 58.000 -0.053 0.000 1.360 472 F CB -0.369 38.607 39.000 -0.041 0.000 1.041 472 F HN 0.187 nan 8.300 nan 0.000 0.512 473 R N 0.715 120.761 120.500 -0.757 0.000 2.235 473 R HA 0.107 4.463 4.340 0.027 0.000 0.213 473 R C 2.222 178.327 176.300 -0.325 0.000 1.059 473 R CA 0.737 56.510 56.100 -0.545 0.000 0.997 473 R CB -0.429 29.496 30.300 -0.626 0.000 0.884 473 R HN 0.475 nan 8.270 nan 0.000 0.462 474 A N 0.761 123.368 122.820 -0.356 0.000 2.178 474 A HA -0.003 4.333 4.320 0.027 0.000 0.211 474 A C 0.553 178.137 177.584 0.001 0.000 1.157 474 A CA -0.040 51.798 52.037 -0.332 0.000 0.780 474 A CB 0.079 18.576 19.000 -0.838 0.000 0.828 474 A HN 0.255 nan 8.150 nan 0.000 0.476 475 Q N 0.299 120.101 119.800 0.003 0.000 2.283 475 Q HA 0.189 4.545 4.340 0.027 0.000 0.301 475 Q C -0.888 175.156 176.000 0.073 0.000 1.063 475 Q CA 0.127 55.975 55.803 0.075 0.000 0.952 475 Q CB 0.806 29.595 28.738 0.085 0.000 1.166 475 Q HN 0.210 nan 8.270 nan 0.000 0.381 476 V N 6.141 126.114 119.914 0.098 0.000 2.350 476 V HA 0.195 4.331 4.120 0.027 0.000 0.276 476 V C -2.097 174.067 176.094 0.115 0.000 1.028 476 V CA -2.030 60.315 62.300 0.074 0.000 0.860 476 V CB 1.083 32.920 31.823 0.024 0.000 0.990 476 V HN 0.678 nan 8.190 nan 0.000 0.453 477 P HA 0.124 nan 4.420 nan 0.000 0.256 477 P C 1.007 178.354 177.300 0.079 0.000 1.173 477 P CA 1.402 64.542 63.100 0.066 0.000 0.768 477 P CB 0.259 31.985 31.700 0.044 0.000 0.758 478 G N 1.438 110.219 108.800 -0.032 0.000 2.162 478 G HA2 -0.259 3.717 3.960 0.027 0.000 0.260 478 G HA3 -0.259 3.717 3.960 0.027 0.000 0.260 478 G C -0.303 174.381 174.900 -0.361 0.000 0.976 478 G CA -0.194 44.785 45.100 -0.202 0.000 0.655 478 G HN 0.472 nan 8.290 nan 0.000 0.533 479 Y N -0.648 119.582 120.300 -0.116 0.000 2.605 479 Y HA 0.682 5.248 4.550 0.027 0.000 0.343 479 Y C 0.411 176.219 175.900 -0.154 0.000 1.036 479 Y CA -1.223 56.807 58.100 -0.117 0.000 1.065 479 Y CB 1.280 39.726 38.460 -0.024 0.000 1.288 479 Y HN 0.142 nan 8.280 nan 0.000 0.481 480 H N 0.943 120.149 119.070 0.227 0.000 2.527 480 H HA 0.727 5.298 4.556 0.026 0.000 0.321 480 H C -0.595 174.825 175.328 0.153 0.000 1.087 480 H CA -0.385 55.753 56.048 0.149 0.000 1.337 480 H CB 1.358 31.189 29.762 0.116 0.000 1.440 480 H HN 0.790 nan 8.280 nan 0.000 0.490 481 A N 2.029 124.993 122.820 0.240 0.000 2.387 481 A HA 0.866 5.202 4.320 0.027 0.000 0.303 481 A C -0.898 176.713 177.584 0.045 0.000 1.145 481 A CA -0.318 51.827 52.037 0.181 0.000 0.801 481 A CB 1.586 20.760 19.000 0.290 0.000 1.342 481 A HN 0.750 nan 8.150 nan 0.000 0.440 482 A N -0.672 122.051 122.820 -0.161 0.000 2.520 482 A HA 0.942 5.278 4.320 0.027 0.000 0.298 482 A C -0.163 177.124 177.584 -0.495 0.000 1.051 482 A CA 0.056 51.854 52.037 -0.398 0.000 0.690 482 A CB 1.476 20.031 19.000 -0.742 0.000 1.281 482 A HN 2.596 nan 8.150 nan 0.000 0.402 483 G N 0.084 108.693 108.800 -0.318 0.000 2.322 483 G HA2 0.560 4.536 3.960 0.027 0.000 0.295 483 G HA3 0.560 4.536 3.960 0.027 0.000 0.295 483 G C -1.891 172.780 174.900 -0.382 0.000 1.369 483 G CA -0.474 44.362 45.100 -0.440 0.000 0.821 483 G HN 0.975 nan 8.290 nan 0.000 0.536 484 K N 0.036 119.993 120.400 -0.738 0.000 2.513 484 K HA 0.696 5.032 4.320 0.027 0.000 0.251 484 K C 0.138 176.346 176.600 -0.654 0.000 0.939 484 K CA -0.159 55.867 56.287 -0.436 0.000 0.793 484 K CB 1.787 34.185 32.500 -0.170 0.000 1.241 484 K HN 1.063 nan 8.250 nan 0.000 0.431 485 S N 1.399 116.993 115.700 -0.175 0.000 2.632 485 S HA 0.858 5.344 4.470 0.027 0.000 0.271 485 S C 0.178 174.782 174.600 0.007 0.000 1.260 485 S CA -0.262 57.956 58.200 0.031 0.000 1.010 485 S CB 1.411 64.746 63.200 0.225 0.000 0.965 485 S HN 0.746 nan 8.310 nan 0.000 0.534 486 G N 0.146 108.980 108.800 0.056 0.000 2.667 486 G HA2 0.608 4.584 3.960 0.027 0.000 0.298 486 G HA3 0.608 4.584 3.960 0.027 0.000 0.298 486 G C -1.441 173.541 174.900 0.137 0.000 1.377 486 G CA -0.771 44.388 45.100 0.098 0.000 0.964 486 G HN 0.804 nan 8.290 nan 0.000 0.493 487 T N 0.295 114.959 114.554 0.184 0.000 2.949 487 T HA 0.672 5.038 4.350 0.027 0.000 0.300 487 T C -0.224 174.611 174.700 0.225 0.000 0.988 487 T CA -0.262 61.955 62.100 0.196 0.000 0.993 487 T CB 1.555 70.563 68.868 0.234 0.000 0.984 487 T HN 1.093 nan 8.240 nan 0.000 0.442 488 A N 3.218 126.168 122.820 0.217 0.000 2.318 488 A HA 0.728 5.064 4.320 0.027 0.000 0.324 488 A C 0.133 177.865 177.584 0.248 0.000 1.170 488 A CA -0.838 51.340 52.037 0.235 0.000 0.810 488 A CB 0.896 20.017 19.000 0.202 0.000 1.198 488 A HN 0.705 nan 8.150 nan 0.000 0.484 489 R N 2.127 122.776 120.500 0.248 0.000 2.347 489 R HA 0.212 4.568 4.340 0.027 0.000 0.304 489 R C -0.160 176.159 176.300 0.033 0.000 1.072 489 R CA 0.156 56.330 56.100 0.123 0.000 0.980 489 R CB 0.633 31.017 30.300 0.141 0.000 0.986 489 R HN 0.763 nan 8.270 nan 0.000 0.448 502 A N 1.660 124.101 122.820 -0.632 0.000 2.292 502 A HA 0.791 5.127 4.320 0.027 0.000 0.319 502 A C -1.281 175.917 177.584 -0.644 0.000 1.206 502 A CA -0.155 51.591 52.037 -0.485 0.000 0.835 502 A CB 0.258 19.117 19.000 -0.235 0.000 1.164 502 A HN 0.502 nan 8.150 nan 0.000 0.505 503 Y N 0.168 120.395 120.300 -0.122 0.000 2.598 503 Y HA 0.732 5.280 4.550 -0.004 0.000 0.340 503 Y C 0.401 176.272 175.900 -0.048 0.000 1.038 503 Y CA -0.789 57.255 58.100 -0.094 0.000 1.100 503 Y CB 1.910 40.285 38.460 -0.142 0.000 1.281 503 Y HN 0.720 nan 8.280 nan 0.000 0.488 504 R N 0.854 121.446 120.500 0.153 0.000 2.476 504 R HA 0.535 4.891 4.340 0.027 0.000 0.305 504 R C -1.256 175.072 176.300 0.046 0.000 0.965 504 R CA -0.466 55.656 56.100 0.038 0.000 0.867 504 R CB 1.423 31.708 30.300 -0.026 0.000 1.176 504 R HN 0.702 nan 8.270 nan 0.000 0.447 505 S N 5.774 121.481 115.700 0.012 0.000 2.429 505 S HA 0.513 4.999 4.470 0.027 0.000 0.302 505 S C -0.663 173.928 174.600 -0.015 0.000 1.115 505 S CA -0.610 57.605 58.200 0.025 0.000 1.095 505 S CB 0.397 63.617 63.200 0.033 0.000 0.987 505 S HN 0.498 nan 8.310 nan 0.000 0.474 506 L N 4.477 125.708 121.223 0.014 0.000 2.354 506 L HA 0.733 5.089 4.340 0.027 0.000 0.269 506 L C -0.977 175.934 176.870 0.067 0.000 1.005 506 L CA -0.894 53.943 54.840 -0.006 0.000 0.819 506 L CB 1.866 43.912 42.059 -0.022 0.000 1.311 506 L HN 0.719 nan 8.230 nan 0.000 0.423 507 F N 1.678 121.560 119.950 -0.115 0.000 2.585 507 F HA 0.753 5.294 4.527 0.023 0.000 0.319 507 F C -0.774 174.870 175.800 -0.260 0.000 1.165 507 F CA -0.399 57.484 58.000 -0.194 0.000 0.949 507 F CB 1.642 40.518 39.000 -0.207 0.000 1.218 507 F HN 0.466 nan 8.300 nan 0.000 0.453 508 A N 3.818 125.965 122.820 -1.123 0.000 2.356 508 A HA 0.972 5.308 4.320 0.027 0.000 0.310 508 A C -0.519 176.324 177.584 -1.236 0.000 1.075 508 A CA -0.037 51.362 52.037 -1.063 0.000 0.746 508 A CB 1.293 19.438 19.000 -1.425 0.000 1.221 508 A HN 1.353 nan 8.150 nan 0.000 0.443 509 G N 0.058 108.522 108.800 -0.560 0.000 2.488 509 G HA2 0.748 4.724 3.960 0.027 0.000 0.301 509 G HA3 0.748 4.724 3.960 0.027 0.000 0.301 509 G C -1.242 173.889 174.900 0.385 0.000 1.339 509 G CA -0.016 44.950 45.100 -0.224 0.000 0.803 509 G HN 1.723 nan 8.290 nan 0.000 0.482 510 F N -2.162 118.019 119.950 0.385 0.000 2.686 510 F HA 0.962 5.506 4.527 0.027 0.000 0.311 510 F C -0.270 175.715 175.800 0.307 0.000 1.128 510 F CA -1.170 57.033 58.000 0.337 0.000 0.946 510 F CB 1.623 40.759 39.000 0.227 0.000 1.336 510 F HN 1.425 nan 8.300 nan 0.000 0.457 511 A N 0.960 124.010 122.820 0.383 0.000 2.605 511 A HA 0.835 5.171 4.320 0.027 0.000 0.294 511 A C -3.397 174.278 177.584 0.151 0.000 1.062 511 A CA -1.759 50.410 52.037 0.218 0.000 0.682 511 A CB 1.378 20.411 19.000 0.055 0.000 1.278 511 A HN 0.493 nan 8.150 nan 0.000 0.410 512 P HA 0.387 nan 4.420 nan 0.000 0.271 512 P C 0.782 178.254 177.300 0.287 0.000 1.218 512 P CA 0.446 63.685 63.100 0.233 0.000 0.780 512 P CB 1.058 32.933 31.700 0.292 0.000 0.901 513 A N 2.168 125.165 122.820 0.294 0.000 2.066 513 A HA -0.099 4.237 4.320 0.027 0.000 0.218 513 A C 1.704 179.429 177.584 0.235 0.000 1.157 513 A CA 2.003 54.212 52.037 0.286 0.000 0.670 513 A CB -1.511 17.607 19.000 0.196 0.000 0.804 513 A HN 0.615 nan 8.150 nan 0.000 0.453 514 T N -4.259 110.421 114.554 0.211 0.000 3.081 514 T HA 0.189 4.555 4.350 0.027 0.000 0.250 514 T C 0.107 174.885 174.700 0.129 0.000 1.100 514 T CA 0.810 62.999 62.100 0.149 0.000 1.038 514 T CB 0.111 69.066 68.868 0.145 0.000 0.962 514 T HN 0.215 nan 8.240 nan 0.000 0.516 515 D N 1.302 121.790 120.400 0.146 0.000 3.117 515 D HA 0.292 4.948 4.640 0.027 0.000 0.241 515 D C -3.204 173.171 176.300 0.125 0.000 1.385 515 D CA -1.456 52.611 54.000 0.112 0.000 0.855 515 D CB 1.008 41.866 40.800 0.098 0.000 1.498 515 D HN 0.046 nan 8.370 nan 0.000 0.584 516 P HA 0.158 nan 4.420 nan 0.000 0.264 516 P C 0.609 177.965 177.300 0.094 0.000 1.183 516 P CA -0.071 63.122 63.100 0.155 0.000 0.763 516 P CB 0.928 32.683 31.700 0.092 0.000 0.807 517 R N 1.933 122.496 120.500 0.105 0.000 2.444 517 R HA 0.355 4.711 4.340 0.027 0.000 0.201 517 R C 0.455 176.796 176.300 0.068 0.000 0.861 517 R CA 0.419 56.560 56.100 0.067 0.000 1.034 517 R CB 0.411 30.742 30.300 0.052 0.000 1.347 517 R HN 0.427 nan 8.270 nan 0.000 0.659 518 I N 0.812 121.439 120.570 0.096 0.000 2.545 518 I HA 0.466 4.652 4.170 0.027 0.000 0.292 518 I C -0.634 175.607 176.117 0.207 0.000 1.040 518 I CA -1.049 60.313 61.300 0.102 0.000 1.068 518 I CB 2.220 40.239 38.000 0.032 0.000 1.251 518 I HN -0.085 nan 8.210 nan 0.000 0.424 519 A N 7.277 130.224 122.820 0.211 0.000 2.337 519 A HA 0.930 5.266 4.320 0.027 0.000 0.329 519 A C -0.771 176.958 177.584 0.241 0.000 1.146 519 A CA -0.570 51.651 52.037 0.307 0.000 0.800 519 A CB 1.756 20.926 19.000 0.283 0.000 1.220 519 A HN 0.792 nan 8.150 nan 0.000 0.472 520 M N 2.484 122.260 119.600 0.294 0.000 2.433 520 M HA 0.565 5.061 4.480 0.027 0.000 0.290 520 M C -2.113 174.301 176.300 0.190 0.000 1.173 520 M CA -0.507 54.938 55.300 0.242 0.000 0.905 520 M CB 2.205 34.969 32.600 0.275 0.000 1.692 520 M HN 0.434 nan 8.290 nan 0.000 0.462 521 V N 4.157 124.144 119.914 0.122 0.000 2.540 521 V HA 0.622 4.758 4.120 0.027 0.000 0.302 521 V C -0.960 175.188 176.094 0.089 0.000 1.035 521 V CA -0.680 61.652 62.300 0.054 0.000 0.873 521 V CB 2.105 33.952 31.823 0.041 0.000 0.992 521 V HN 0.661 nan 8.190 nan 0.000 0.428 522 V N 5.402 125.368 119.914 0.086 0.000 2.444 522 V HA 0.550 4.686 4.120 0.027 0.000 0.294 522 V C -0.447 175.642 176.094 -0.009 0.000 1.022 522 V CA -0.586 61.755 62.300 0.070 0.000 0.850 522 V CB 1.891 33.790 31.823 0.127 0.000 0.992 522 V HN 0.595 nan 8.190 nan 0.000 0.426 523 V N 6.437 126.313 119.914 -0.063 0.000 2.444 523 V HA 0.559 4.695 4.120 0.027 0.000 0.294 523 V C -0.376 175.651 176.094 -0.113 0.000 1.022 523 V CA -0.402 61.794 62.300 -0.172 0.000 0.850 523 V CB 1.853 33.469 31.823 -0.344 0.000 0.992 523 V HN 0.723 nan 8.190 nan 0.000 0.426 524 I N 3.556 124.068 120.570 -0.096 0.000 2.411 524 I HA 0.366 4.552 4.170 0.027 0.000 0.284 524 I C -0.795 175.290 176.117 -0.054 0.000 1.012 524 I CA -0.313 60.955 61.300 -0.054 0.000 1.119 524 I CB 1.806 39.793 38.000 -0.022 0.000 1.261 524 I HN 0.530 nan 8.210 nan 0.000 0.448 525 D N 6.943 127.310 120.400 -0.054 0.000 2.280 525 D HA 0.167 4.823 4.640 0.027 0.000 0.243 525 D C -0.077 176.218 176.300 -0.009 0.000 1.129 525 D CA 0.317 54.293 54.000 -0.041 0.000 0.848 525 D CB 0.675 41.446 40.800 -0.048 0.000 1.107 525 D HN 0.506 nan 8.370 nan 0.000 0.471 526 E N 1.732 121.937 120.200 0.008 0.000 2.252 526 E HA -0.139 4.227 4.350 0.027 0.000 0.199 526 E C -2.196 174.426 176.600 0.037 0.000 1.352 526 E CA -0.092 56.320 56.400 0.020 0.000 0.682 526 E CB -0.853 28.842 29.700 -0.008 0.000 1.142 526 E HN 0.428 nan 8.360 nan 0.000 0.367 527 P HA -0.039 nan 4.420 nan 0.000 0.271 527 P C 0.496 177.841 177.300 0.076 0.000 1.220 527 P CA 0.241 63.379 63.100 0.063 0.000 0.768 527 P CB 1.379 33.122 31.700 0.072 0.000 0.848 528 S N 1.813 117.544 115.700 0.052 0.000 2.540 528 S HA 0.120 4.606 4.470 0.027 0.000 0.218 528 S C 0.739 175.371 174.600 0.053 0.000 0.977 528 S CA -0.158 58.070 58.200 0.047 0.000 0.918 528 S CB -0.041 63.175 63.200 0.026 0.000 0.806 528 S HN 0.224 nan 8.310 nan 0.000 0.496 529 K N 0.843 121.276 120.400 0.055 0.000 2.127 529 K HA 0.565 4.901 4.320 0.027 0.000 0.240 529 K C 1.516 178.161 176.600 0.077 0.000 1.024 529 K CA 0.230 56.547 56.287 0.051 0.000 0.918 529 K CB 0.429 32.950 32.500 0.033 0.000 1.108 529 K HN 0.149 nan 8.250 nan 0.000 0.485 530 A N 1.157 124.015 122.820 0.064 0.000 1.958 530 A HA -0.118 4.218 4.320 0.027 0.000 0.221 530 A C 1.162 178.786 177.584 0.066 0.000 1.178 530 A CA 1.998 54.081 52.037 0.076 0.000 0.642 530 A CB -0.852 18.176 19.000 0.047 0.000 0.816 530 A HN 0.685 nan 8.150 nan 0.000 0.453 531 G N -1.839 106.973 108.800 0.020 0.000 2.339 531 G HA2 0.424 4.400 3.960 0.027 0.000 0.287 531 G HA3 0.424 4.400 3.960 0.027 0.000 0.287 531 G C 0.088 174.965 174.900 -0.038 0.000 1.163 531 G CA 0.293 45.356 45.100 -0.062 0.000 0.872 531 G HN 0.704 nan 8.290 nan 0.000 0.464 532 Y N 0.968 121.143 120.300 -0.207 0.000 2.476 532 Y HA 0.482 5.038 4.550 0.010 0.000 0.261 532 Y C 0.124 175.826 175.900 -0.330 0.000 1.077 532 Y CA -1.454 56.458 58.100 -0.314 0.000 1.240 532 Y CB 0.027 38.180 38.460 -0.512 0.000 1.317 532 Y HN 0.229 nan 8.280 nan 0.000 0.540 533 F N 2.480 122.203 119.950 -0.378 0.000 2.484 533 F HA 0.436 4.989 4.527 0.042 0.000 0.360 533 F C 1.835 177.569 175.800 -0.111 0.000 1.101 533 F CA 0.482 58.343 58.000 -0.233 0.000 1.251 533 F CB 1.125 39.945 39.000 -0.299 0.000 1.132 533 F HN 0.236 nan 8.300 nan 0.000 0.570 534 G N 2.155 111.048 108.800 0.156 0.000 2.469 534 G HA2 -0.253 3.723 3.960 0.027 0.000 0.219 534 G HA3 -0.253 3.723 3.960 0.027 0.000 0.219 534 G C 1.812 176.754 174.900 0.071 0.000 1.150 534 G CA 0.826 45.992 45.100 0.110 0.000 0.763 534 G HN 0.921 nan 8.290 nan 0.000 0.561 535 G N -0.065 108.765 108.800 0.049 0.000 2.498 535 G HA2 0.025 4.001 3.960 0.027 0.000 0.219 535 G HA3 0.025 4.001 3.960 0.027 0.000 0.219 535 G C 1.574 176.367 174.900 -0.178 0.000 1.119 535 G CA 1.063 46.115 45.100 -0.080 0.000 0.766 535 G HN 0.445 nan 8.290 nan 0.000 0.552 536 L N -0.408 120.755 121.223 -0.101 0.000 2.362 536 L HA 0.364 4.720 4.340 0.027 0.000 0.204 536 L C 2.538 179.352 176.870 -0.093 0.000 1.060 536 L CA 1.042 55.812 54.840 -0.116 0.000 0.827 536 L CB 0.035 42.059 42.059 -0.059 0.000 1.027 536 L HN -0.012 nan 8.230 nan 0.000 0.474 537 V N -1.253 118.630 119.914 -0.051 0.000 2.436 537 V HA -0.000 4.136 4.120 0.027 0.000 0.240 537 V C 2.286 178.358 176.094 -0.036 0.000 1.040 537 V CA 1.625 63.905 62.300 -0.034 0.000 1.052 537 V CB -0.037 31.782 31.823 -0.006 0.000 0.707 537 V HN 0.376 nan 8.190 nan 0.000 0.469 538 S N 0.199 115.888 115.700 -0.018 0.000 2.421 538 S HA 0.087 4.573 4.470 0.027 0.000 0.224 538 S C 2.205 176.775 174.600 -0.050 0.000 1.035 538 S CA 0.973 59.180 58.200 0.011 0.000 0.953 538 S CB -0.225 63.024 63.200 0.082 0.000 0.810 538 S HN 0.554 nan 8.310 nan 0.000 0.497 539 A N 2.935 125.620 122.820 -0.225 0.000 1.892 539 A HA -0.085 4.251 4.320 0.027 0.000 0.218 539 A C -0.023 177.370 177.584 -0.317 0.000 1.188 539 A CA 1.735 53.410 52.037 -0.604 0.000 0.631 539 A CB -1.831 16.741 19.000 -0.713 0.000 0.822 539 A HN 0.450 nan 8.150 nan 0.000 0.447 540 P HA -0.067 nan 4.420 nan 0.000 0.222 540 P C 1.488 178.745 177.300 -0.071 0.000 1.147 540 P CA 1.359 64.379 63.100 -0.133 0.000 0.790 540 P CB -0.226 31.402 31.700 -0.121 0.000 0.780 541 V N -0.243 119.646 119.914 -0.041 0.000 2.283 541 V HA -0.207 3.929 4.120 0.027 0.000 0.243 541 V C 2.439 178.543 176.094 0.017 0.000 1.039 541 V CA 1.649 63.944 62.300 -0.008 0.000 1.016 541 V CB -1.679 30.151 31.823 0.012 0.000 0.650 541 V HN -0.022 nan 8.190 nan 0.000 0.449 542 F N 1.334 121.227 119.950 -0.096 0.000 2.091 542 F HA -0.271 4.270 4.527 0.024 0.000 0.299 542 F C 2.746 178.493 175.800 -0.089 0.000 1.103 542 F CA 2.035 59.999 58.000 -0.060 0.000 1.228 542 F CB -0.462 38.506 39.000 -0.053 0.000 0.984 542 F HN 0.111 nan 8.300 nan 0.000 0.477 543 S N 0.017 115.691 115.700 -0.045 0.000 2.351 543 S HA -0.265 4.221 4.470 0.027 0.000 0.220 543 S C 2.096 176.602 174.600 -0.156 0.000 1.035 543 S CA 1.995 60.128 58.200 -0.112 0.000 1.031 543 S CB -0.374 62.796 63.200 -0.050 0.000 0.928 543 S HN 0.525 nan 8.310 nan 0.000 0.433 544 K N 0.113 120.450 120.400 -0.106 0.000 2.025 544 K HA -0.015 4.321 4.320 0.027 0.000 0.207 544 K C 2.106 178.643 176.600 -0.103 0.000 1.049 544 K CA 1.520 57.758 56.287 -0.082 0.000 0.933 544 K CB -0.368 32.101 32.500 -0.051 0.000 0.714 544 K HN 0.273 nan 8.250 nan 0.000 0.438 545 V N 1.185 121.025 119.914 -0.123 0.000 2.307 545 V HA -0.238 3.898 4.120 0.027 0.000 0.245 545 V C 2.283 178.262 176.094 -0.191 0.000 1.045 545 V CA 1.597 63.825 62.300 -0.119 0.000 1.024 545 V CB -0.374 31.400 31.823 -0.081 0.000 0.651 545 V HN 0.311 nan 8.190 nan 0.000 0.449 546 M N 1.107 120.499 119.600 -0.347 0.000 2.117 546 M HA -0.069 4.427 4.480 0.027 0.000 0.262 546 M C 2.082 178.192 176.300 -0.317 0.000 1.065 546 M CA 2.106 57.148 55.300 -0.431 0.000 1.114 546 M CB -0.797 31.316 32.600 -0.812 0.000 1.361 546 M HN 0.265 nan 8.290 nan 0.000 0.408 547 A N -0.506 122.171 122.820 -0.238 0.000 1.883 547 A HA -0.033 4.303 4.320 0.027 0.000 0.217 547 A C 2.369 179.905 177.584 -0.080 0.000 1.186 547 A CA 1.966 53.927 52.037 -0.126 0.000 0.624 547 A CB -1.838 17.131 19.000 -0.051 0.000 0.822 547 A HN 0.610 nan 8.150 nan 0.000 0.444 548 G N -0.835 107.921 108.800 -0.074 0.000 2.402 548 G HA2 0.045 4.021 3.960 0.027 0.000 0.216 548 G HA3 0.045 4.021 3.960 0.027 0.000 0.216 548 G C 1.728 176.601 174.900 -0.045 0.000 1.162 548 G CA 1.413 46.490 45.100 -0.039 0.000 0.777 548 G HN 0.825 nan 8.290 nan 0.000 0.539 549 A N 0.479 123.251 122.820 -0.081 0.000 1.930 549 A HA 0.155 4.491 4.320 0.027 0.000 0.217 549 A C 2.400 179.936 177.584 -0.081 0.000 1.175 549 A CA 1.104 53.098 52.037 -0.071 0.000 0.627 549 A CB -0.338 18.612 19.000 -0.083 0.000 0.815 549 A HN 0.347 nan 8.150 nan 0.000 0.443 550 L N -1.071 120.060 121.223 -0.154 0.000 2.141 550 L HA -0.152 4.204 4.340 0.027 0.000 0.209 550 L C 2.805 179.675 176.870 0.001 0.000 1.094 550 L CA 1.181 55.919 54.840 -0.169 0.000 0.763 550 L CB -0.407 41.303 42.059 -0.582 0.000 0.908 550 L HN 0.332 nan 8.230 nan 0.000 0.437 551 R N 0.042 120.562 120.500 0.033 0.000 2.062 551 R HA -0.107 4.249 4.340 0.027 0.000 0.231 551 R C 2.296 178.622 176.300 0.042 0.000 1.136 551 R CA 1.191 57.335 56.100 0.074 0.000 0.948 551 R CB -0.521 29.816 30.300 0.062 0.000 0.845 551 R HN 0.241 nan 8.270 nan 0.000 0.430 552 L N 0.215 121.450 121.223 0.020 0.000 2.127 552 L HA -0.150 4.206 4.340 0.027 0.000 0.211 552 L C 2.187 179.069 176.870 0.020 0.000 1.089 552 L CA 1.245 56.096 54.840 0.018 0.000 0.757 552 L CB -0.144 41.924 42.059 0.014 0.000 0.899 552 L HN 0.250 nan 8.230 nan 0.000 0.434 553 M N -0.804 118.807 119.600 0.018 0.000 2.428 553 M HA 0.094 4.590 4.480 0.027 0.000 0.239 553 M C -0.018 176.304 176.300 0.036 0.000 1.121 553 M CA 0.030 55.343 55.300 0.021 0.000 1.019 553 M CB 0.339 32.945 32.600 0.010 0.000 1.485 553 M HN 0.188 nan 8.290 nan 0.000 0.484 554 N N 0.537 119.265 118.700 0.048 0.000 2.740 554 N HA -0.118 4.638 4.740 0.027 0.000 0.248 554 N C -0.988 174.571 175.510 0.081 0.000 1.062 554 N CA 0.344 53.430 53.050 0.060 0.000 0.704 554 N CB -1.751 36.762 38.487 0.042 0.000 0.968 554 N HN 0.161 nan 8.380 nan 0.000 0.547 555 V N 1.673 121.656 119.914 0.114 0.000 2.427 555 V HA 0.221 4.357 4.120 0.027 0.000 0.268 555 V C -1.423 174.818 176.094 0.246 0.000 1.046 555 V CA -1.116 61.278 62.300 0.158 0.000 0.970 555 V CB 1.005 32.901 31.823 0.122 0.000 1.001 555 V HN 0.073 nan 8.190 nan 0.000 0.476 556 P HA 0.213 nan 4.420 nan 0.000 0.267 556 P C -2.688 174.636 177.300 0.039 0.000 1.205 556 P CA -1.418 61.733 63.100 0.084 0.000 0.765 556 P CB -0.070 31.661 31.700 0.051 0.000 0.828 557 P HA 0.034 nan 4.420 nan 0.000 0.267 557 P C 0.472 177.613 177.300 -0.265 0.000 1.205 557 P CA 0.351 63.052 63.100 -0.664 0.000 0.765 557 P CB 0.273 31.544 31.700 -0.715 0.000 0.828 558 D N 0.883 121.188 120.400 -0.158 0.000 2.369 558 D HA -0.031 4.625 4.640 0.027 0.000 0.211 558 D C 0.059 176.318 176.300 -0.068 0.000 1.077 558 D CA 0.323 54.327 54.000 0.006 0.000 0.842 558 D CB -0.418 40.489 40.800 0.178 0.000 0.947 558 D HN 0.089 nan 8.370 nan 0.000 0.509 559 N N 0.863 119.393 118.700 -0.283 0.000 3.170 559 N HA 0.182 4.938 4.740 0.027 0.000 0.305 559 N C -0.945 174.440 175.510 -0.208 0.000 1.499 559 N CA -0.360 52.447 53.050 -0.405 0.000 1.110 559 N CB -0.233 37.882 38.487 -0.620 0.000 1.390 559 N HN 0.048 nan 8.380 nan 0.000 0.508 560 L N 1.415 122.569 121.223 -0.115 0.000 2.416 560 L HA 0.382 4.738 4.340 0.027 0.000 0.272 560 L C -1.047 175.796 176.870 -0.046 0.000 1.161 560 L CA -1.110 53.683 54.840 -0.079 0.000 0.845 560 L CB -0.506 41.525 42.059 -0.046 0.000 1.119 560 L HN 0.280 nan 8.230 nan 0.000 0.464 561 P HA 0.000 nan 4.420 nan 0.000 0.216 561 P CA 0.000 63.085 63.100 -0.026 0.000 0.800 561 P CB 0.000 31.683 31.700 -0.029 0.000 0.726