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 3hf9_1_R DATA FIRST_RESID 2 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AAXXXXXLAL DATA SEQUENCE PLLAGYDIHA SDPQSAGRIV SFDAAGGWNI EEEGYQAVGS GSLFAKSSMK DATA SEQUENCE KLYSQVTDGD SGLRVAVEAL YDAADDDSAT GGPDLVRGIF PTAVIIDADG DATA SEQUENCE AVDVPESRIA ELARAIIESR S 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.725 174.700 0.042 0.000 1.109 2 T CA 0.000 62.127 62.100 0.045 0.000 1.349 2 T CB 0.000 68.905 68.868 0.062 0.000 0.612 3 I N 2.325 122.922 120.570 0.046 0.000 2.530 3 I HA 0.768 4.938 4.170 -0.000 0.000 0.297 3 I C -0.233 175.924 176.117 0.066 0.000 1.011 3 I CA -1.053 60.278 61.300 0.051 0.000 1.107 3 I CB 1.761 39.791 38.000 0.049 0.000 1.285 3 I HN 0.424 nan 8.210 nan 0.000 0.436 4 V N 3.849 123.808 119.914 0.074 0.000 2.876 4 V HA 0.900 5.020 4.120 -0.000 0.000 0.312 4 V C -0.533 175.622 176.094 0.101 0.000 1.085 4 V CA -0.472 61.880 62.300 0.087 0.000 0.945 4 V CB 2.236 34.108 31.823 0.082 0.000 1.017 4 V HN 0.962 nan 8.190 nan 0.000 0.428 5 A N 5.043 127.933 122.820 0.115 0.000 2.488 5 A HA 0.962 5.282 4.320 -0.000 0.000 0.298 5 A C -1.619 176.054 177.584 0.148 0.000 1.044 5 A CA -0.477 51.639 52.037 0.131 0.000 0.693 5 A CB 1.732 20.806 19.000 0.125 0.000 1.272 5 A HN 1.446 nan 8.150 nan 0.000 0.402 6 L N -1.141 120.189 121.223 0.178 0.000 2.466 6 L HA 0.746 5.086 4.340 -0.000 0.000 0.258 6 L C -0.770 176.250 176.870 0.250 0.000 0.973 6 L CA -0.825 54.140 54.840 0.209 0.000 0.826 6 L CB 1.524 43.733 42.059 0.250 0.000 1.372 6 L HN 0.500 nan 8.230 nan 0.000 0.409 7 K N 1.896 122.439 120.400 0.238 0.000 2.249 7 K HA 0.537 4.857 4.320 -0.000 0.000 0.280 7 K C -1.215 175.573 176.600 0.314 0.000 1.033 7 K CA -0.347 56.051 56.287 0.184 0.000 0.946 7 K CB 0.846 33.412 32.500 0.111 0.000 1.005 7 K HN 0.710 nan 8.250 nan 0.000 0.469 8 Y N 0.044 120.447 120.300 0.171 0.000 2.659 8 Y HA 0.579 5.128 4.550 -0.000 0.000 0.333 8 Y C -2.827 173.128 175.900 0.092 0.000 1.064 8 Y CA -3.780 54.391 58.100 0.118 0.000 1.141 8 Y CB 0.113 38.629 38.460 0.094 0.000 1.316 8 Y HN 0.370 nan 8.280 nan 0.000 0.509 9 P HA 0.254 nan 4.420 nan 0.000 0.269 9 P C 0.530 177.897 177.300 0.112 0.000 1.252 9 P CA 1.440 64.607 63.100 0.110 0.000 0.780 9 P CB 0.624 32.403 31.700 0.132 0.000 0.829 10 G N 2.101 110.882 108.800 -0.030 0.000 2.201 10 G HA2 0.042 4.002 3.960 -0.000 0.000 0.212 10 G HA3 0.042 4.002 3.960 -0.000 0.000 0.212 10 G C 0.280 175.156 174.900 -0.040 0.000 0.994 10 G CA -0.268 44.865 45.100 0.055 0.000 0.644 10 G HN 0.922 nan 8.290 nan 0.000 0.508 11 G N -1.859 106.569 108.800 -0.621 0.000 2.494 11 G HA2 0.789 4.748 3.960 -0.000 0.000 0.308 11 G HA3 0.789 4.748 3.960 -0.000 0.000 0.308 11 G C -0.967 173.560 174.900 -0.622 0.000 1.263 11 G CA 0.634 45.401 45.100 -0.556 0.000 0.840 11 G HN 1.673 nan 8.290 nan 0.000 0.479 12 V N -2.553 117.253 119.914 -0.181 0.000 2.962 12 V HA 0.901 5.020 4.120 -0.000 0.000 0.313 12 V C -0.651 175.616 176.094 0.288 0.000 1.099 12 V CA -1.056 61.281 62.300 0.061 0.000 0.971 12 V CB 1.194 33.078 31.823 0.101 0.000 1.028 12 V HN 1.489 nan 8.190 nan 0.000 0.430 13 V N 4.163 124.269 119.914 0.320 0.000 2.769 13 V HA 0.841 4.961 4.120 -0.000 0.000 0.312 13 V C -0.638 175.566 176.094 0.185 0.000 1.061 13 V CA -0.632 61.823 62.300 0.259 0.000 0.931 13 V CB 1.873 33.841 31.823 0.242 0.000 1.010 13 V HN 1.206 nan 8.190 nan 0.000 0.433 14 M N 6.189 125.877 119.600 0.146 0.000 2.386 14 M HA 0.886 5.366 4.480 -0.000 0.000 0.293 14 M C -1.263 175.092 176.300 0.091 0.000 1.120 14 M CA -0.359 55.013 55.300 0.120 0.000 0.909 14 M CB 1.926 34.599 32.600 0.123 0.000 1.661 14 M HN 0.982 nan 8.290 nan 0.000 0.452 15 A N 2.737 125.605 122.820 0.081 0.000 2.539 15 A HA 0.978 5.298 4.320 -0.000 0.000 0.296 15 A C -0.924 176.691 177.584 0.052 0.000 1.073 15 A CA -0.405 51.669 52.037 0.062 0.000 0.700 15 A CB 1.986 21.028 19.000 0.070 0.000 1.296 15 A HN 1.040 nan 8.150 nan 0.000 0.405 16 G N 1.117 109.938 108.800 0.034 0.000 2.719 16 G HA2 0.545 4.505 3.960 -0.000 0.000 0.298 16 G HA3 0.545 4.505 3.960 -0.000 0.000 0.298 16 G C -0.898 174.015 174.900 0.022 0.000 1.411 16 G CA -0.231 44.884 45.100 0.025 0.000 0.991 16 G HN 0.940 nan 8.290 nan 0.000 0.509 17 D N 0.506 120.921 120.400 0.024 0.000 2.349 17 D HA 0.101 4.741 4.640 -0.000 0.000 0.239 17 D C 0.318 176.621 176.300 0.005 0.000 1.315 17 D CA -0.339 53.672 54.000 0.018 0.000 0.937 17 D CB 1.190 41.997 40.800 0.011 0.000 1.133 17 D HN 0.263 nan 8.370 nan 0.000 0.489 18 R N -0.934 119.565 120.500 -0.001 0.000 2.476 18 R HA 0.141 4.481 4.340 -0.000 0.000 0.276 18 R C 0.638 176.933 176.300 -0.008 0.000 0.941 18 R CA -0.467 55.630 56.100 -0.004 0.000 1.088 18 R CB -0.136 30.162 30.300 -0.004 0.000 1.216 18 R HN 0.457 nan 8.270 nan 0.000 0.533 19 R N 1.679 122.171 120.500 -0.012 0.000 2.560 19 R HA 0.248 4.588 4.340 -0.000 0.000 0.270 19 R C -0.489 175.808 176.300 -0.004 0.000 1.074 19 R CA 0.119 56.210 56.100 -0.014 0.000 1.140 19 R CB 0.804 31.091 30.300 -0.022 0.000 1.073 19 R HN 0.073 nan 8.270 nan 0.000 0.527 20 S N 0.573 116.271 115.700 -0.004 0.000 2.543 20 S HA 0.488 4.958 4.470 -0.000 0.000 0.271 20 S C -1.043 173.556 174.600 -0.002 0.000 1.148 20 S CA -0.710 57.490 58.200 0.001 0.000 0.914 20 S CB 1.623 64.828 63.200 0.008 0.000 1.096 20 S HN 0.747 nan 8.310 nan 0.000 0.471 21 T N -0.234 114.319 114.554 -0.001 0.000 2.912 21 T HA 0.662 5.012 4.350 -0.000 0.000 0.288 21 T C -0.648 174.052 174.700 -0.001 0.000 1.030 21 T CA -0.686 61.413 62.100 -0.003 0.000 1.020 21 T CB 1.763 70.627 68.868 -0.005 0.000 1.056 21 T HN 0.718 nan 8.240 nan 0.000 0.480 22 Q N 0.878 120.677 119.800 -0.002 0.000 2.700 22 Q HA 0.505 4.845 4.340 -0.000 0.000 0.249 22 Q C 0.867 176.866 176.000 -0.002 0.000 1.033 22 Q CA 0.545 56.347 55.803 -0.001 0.000 0.804 22 Q CB -0.237 28.500 28.738 -0.000 0.000 1.164 22 Q HN 1.301 nan 8.270 nan 0.000 0.500 23 G N 2.729 111.528 108.800 -0.002 0.000 2.559 23 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.282 23 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.282 23 G C 0.617 175.515 174.900 -0.004 0.000 1.177 23 G CA 0.306 45.405 45.100 -0.002 0.000 0.960 23 G HN 0.542 nan 8.290 nan 0.000 0.540 24 N N 0.533 119.230 118.700 -0.005 0.000 2.409 24 N HA 0.206 4.946 4.740 -0.000 0.000 0.174 24 N C 1.314 176.819 175.510 -0.009 0.000 1.037 24 N CA 0.467 53.512 53.050 -0.008 0.000 0.898 24 N CB -0.080 38.403 38.487 -0.008 0.000 1.010 24 N HN 0.560 nan 8.380 nan 0.000 0.445 25 M N 1.030 120.625 119.600 -0.008 0.000 2.239 25 M HA 0.119 4.599 4.480 -0.000 0.000 0.348 25 M C 0.066 176.361 176.300 -0.009 0.000 1.239 25 M CA 0.318 55.613 55.300 -0.008 0.000 1.114 25 M CB 1.031 33.628 32.600 -0.006 0.000 1.641 25 M HN -0.105 nan 8.290 nan 0.000 0.453 26 I N 2.578 123.141 120.570 -0.011 0.000 2.379 26 I HA 0.015 4.185 4.170 -0.000 0.000 0.290 26 I C 0.958 177.070 176.117 -0.008 0.000 1.063 26 I CA 0.068 61.361 61.300 -0.012 0.000 1.351 26 I CB 0.817 38.806 38.000 -0.017 0.000 1.410 26 I HN 0.843 nan 8.210 nan 0.000 0.505 27 S N 3.583 119.280 115.700 -0.005 0.000 2.524 27 S HA 0.343 4.813 4.470 -0.000 0.000 0.215 27 S C 0.558 175.159 174.600 0.002 0.000 0.986 27 S CA -0.113 58.087 58.200 -0.001 0.000 0.911 27 S CB 0.608 63.809 63.200 0.002 0.000 0.805 27 S HN 0.722 nan 8.310 nan 0.000 0.501 28 G N 0.397 109.196 108.800 -0.001 0.000 2.755 28 G HA2 0.543 4.503 3.960 -0.000 0.000 0.297 28 G HA3 0.543 4.503 3.960 -0.000 0.000 0.297 28 G C -0.308 174.589 174.900 -0.005 0.000 1.441 28 G CA -0.945 44.156 45.100 0.002 0.000 0.964 28 G HN 0.099 nan 8.290 nan 0.000 0.540 29 R N 0.406 120.902 120.500 -0.005 0.000 2.487 29 R HA 0.157 4.497 4.340 -0.000 0.000 0.272 29 R C 0.281 176.575 176.300 -0.009 0.000 0.928 29 R CA 0.317 56.408 56.100 -0.015 0.000 1.077 29 R CB 1.048 31.334 30.300 -0.023 0.000 1.265 29 R HN 0.640 nan 8.270 nan 0.000 0.537 30 D N 0.286 120.689 120.400 0.005 0.000 2.441 30 D HA 0.029 4.669 4.640 -0.000 0.000 0.210 30 D C 0.440 176.753 176.300 0.022 0.000 1.102 30 D CA -0.120 53.889 54.000 0.016 0.000 0.840 30 D CB 0.315 41.128 40.800 0.023 0.000 0.990 30 D HN -0.206 nan 8.370 nan 0.000 0.505 31 V N 2.280 122.206 119.914 0.019 0.000 2.506 31 V HA -0.061 4.059 4.120 -0.000 0.000 0.296 31 V C 0.884 176.980 176.094 0.004 0.000 1.004 31 V CA 0.369 62.684 62.300 0.025 0.000 1.150 31 V CB -0.228 31.608 31.823 0.022 0.000 0.911 31 V HN 0.051 nan 8.190 nan 0.000 0.476 32 R N 4.870 125.371 120.500 0.002 0.000 2.234 32 R HA 0.312 4.652 4.340 -0.000 0.000 0.324 32 R C 0.481 176.667 176.300 -0.190 0.000 1.054 32 R CA -0.370 55.654 56.100 -0.126 0.000 0.912 32 R CB 1.177 31.366 30.300 -0.185 0.000 1.030 32 R HN 0.631 nan 8.270 nan 0.000 0.455 33 K N 0.925 121.199 120.400 -0.210 0.000 2.391 33 K HA 0.159 4.479 4.320 -0.000 0.000 0.197 33 K C -0.001 176.493 176.600 -0.177 0.000 1.087 33 K CA 0.211 56.426 56.287 -0.120 0.000 1.012 33 K CB 1.135 33.616 32.500 -0.031 0.000 0.925 33 K HN 0.207 nan 8.250 nan 0.000 0.547 34 V N 1.912 121.640 119.914 -0.311 0.000 2.398 34 V HA 0.352 4.472 4.120 -0.000 0.000 0.286 34 V C -1.032 174.833 176.094 -0.381 0.000 1.026 34 V CA -0.656 61.526 62.300 -0.196 0.000 0.868 34 V CB 0.708 32.488 31.823 -0.071 0.000 0.982 34 V HN 0.063 nan 8.190 nan 0.000 0.443 35 Y N 3.375 123.735 120.300 0.100 0.000 2.581 35 Y HA 0.594 5.144 4.550 -0.000 0.000 0.345 35 Y C 0.017 175.979 175.900 0.104 0.000 1.036 35 Y CA -0.979 57.176 58.100 0.093 0.000 1.042 35 Y CB 2.192 40.708 38.460 0.094 0.000 1.289 35 Y HN 0.405 nan 8.280 nan 0.000 0.471 36 I N 2.120 122.850 120.570 0.267 0.000 2.297 36 I HA 0.077 4.247 4.170 -0.000 0.000 0.291 36 I C 0.945 177.155 176.117 0.155 0.000 1.033 36 I CA -0.094 61.313 61.300 0.178 0.000 1.253 36 I CB 1.302 39.371 38.000 0.115 0.000 1.396 36 I HN 0.872 nan 8.210 nan 0.000 0.476 37 T N 1.369 116.030 114.554 0.178 0.000 2.821 37 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 37 T C 0.432 175.145 174.700 0.021 0.000 1.046 37 T CA 0.955 63.133 62.100 0.129 0.000 1.139 37 T CB -0.122 68.910 68.868 0.273 0.000 0.871 37 T HN 0.724 nan 8.240 nan 0.000 0.454 38 D N -0.078 120.351 120.400 0.048 0.000 2.768 38 D HA 0.191 4.831 4.640 -0.000 0.000 0.327 38 D C -0.509 175.805 176.300 0.024 0.000 1.302 38 D CA -0.582 53.430 54.000 0.019 0.000 0.897 38 D CB 0.601 41.403 40.800 0.004 0.000 1.420 38 D HN -0.096 nan 8.370 nan 0.000 0.494 39 D N -0.702 119.687 120.400 -0.018 0.000 2.123 39 D HA -0.119 4.521 4.640 -0.000 0.000 0.196 39 D C 0.843 176.981 176.300 -0.271 0.000 0.992 39 D CA 1.623 55.522 54.000 -0.168 0.000 0.833 39 D CB -0.387 40.263 40.800 -0.249 0.000 0.954 39 D HN 0.411 nan 8.370 nan 0.000 0.455 40 Y N -0.243 120.115 120.300 0.096 0.000 2.485 40 Y HA 0.237 4.787 4.550 -0.000 0.000 0.260 40 Y C 0.539 176.560 175.900 0.203 0.000 1.173 40 Y CA -0.120 58.068 58.100 0.146 0.000 1.252 40 Y CB 0.549 39.114 38.460 0.176 0.000 1.123 40 Y HN -0.103 nan 8.280 nan 0.000 0.524 41 T N -1.862 112.858 114.554 0.276 0.000 2.900 41 T HA 0.885 5.235 4.350 -0.000 0.000 0.303 41 T C -0.920 173.925 174.700 0.241 0.000 1.142 41 T CA -0.765 61.514 62.100 0.300 0.000 1.007 41 T CB 2.119 71.192 68.868 0.342 0.000 1.156 41 T HN 0.025 nan 8.240 nan 0.000 0.490 42 A N 1.523 124.496 122.820 0.255 0.000 2.515 42 A HA 0.924 5.244 4.320 -0.000 0.000 0.298 42 A C -0.061 177.668 177.584 0.242 0.000 1.059 42 A CA -0.629 51.546 52.037 0.231 0.000 0.698 42 A CB 1.663 20.772 19.000 0.182 0.000 1.289 42 A HN 1.654 nan 8.150 nan 0.000 0.404 43 T N -0.902 113.803 114.554 0.251 0.000 2.863 43 T HA 0.776 5.126 4.350 -0.000 0.000 0.285 43 T C -0.020 174.799 174.700 0.198 0.000 1.009 43 T CA -0.045 62.195 62.100 0.234 0.000 0.989 43 T CB 1.697 70.736 68.868 0.286 0.000 1.004 43 T HN 1.705 nan 8.240 nan 0.000 0.455 44 G N 2.017 110.903 108.800 0.143 0.000 2.513 44 G HA2 0.656 4.616 3.960 -0.000 0.000 0.317 44 G HA3 0.656 4.616 3.960 -0.000 0.000 0.317 44 G C -1.365 173.569 174.900 0.058 0.000 1.277 44 G CA -0.831 44.325 45.100 0.093 0.000 0.955 44 G HN 0.743 nan 8.290 nan 0.000 0.484 45 I N 1.210 121.802 120.570 0.037 0.000 2.465 45 I HA 0.477 4.647 4.170 -0.000 0.000 0.291 45 I C 0.659 176.769 176.117 -0.011 0.000 1.014 45 I CA -0.823 60.458 61.300 -0.032 0.000 1.093 45 I CB 2.348 40.296 38.000 -0.086 0.000 1.267 45 I HN 0.570 nan 8.210 nan 0.000 0.431 46 A N 4.880 127.687 122.820 -0.021 0.000 3.118 46 A HA 0.726 5.046 4.320 -0.000 0.000 0.256 46 A C 0.553 178.130 177.584 -0.011 0.000 1.667 46 A CA 0.306 52.339 52.037 -0.005 0.000 1.338 46 A CB -1.191 17.809 19.000 0.001 0.000 1.127 46 A HN 0.876 nan 8.150 nan 0.000 0.634 47 G N -0.573 108.224 108.800 -0.006 0.000 3.058 47 G HA2 0.573 4.533 3.960 -0.000 0.000 0.282 47 G HA3 0.573 4.533 3.960 -0.000 0.000 0.282 47 G C 0.139 175.047 174.900 0.014 0.000 1.248 47 G CA 0.256 45.353 45.100 -0.005 0.000 0.822 47 G HN 0.698 nan 8.290 nan 0.000 0.579 48 T N -1.773 112.791 114.554 0.016 0.000 2.802 48 T HA 0.437 4.787 4.350 -0.000 0.000 0.305 48 T C 1.862 176.593 174.700 0.051 0.000 1.053 48 T CA 0.954 63.071 62.100 0.027 0.000 1.058 48 T CB 1.131 70.012 68.868 0.022 0.000 0.988 48 T HN 1.362 nan 8.240 nan 0.000 0.539 49 A N 1.978 124.832 122.820 0.057 0.000 1.892 49 A HA 0.063 4.383 4.320 -0.000 0.000 0.218 49 A C 2.718 180.366 177.584 0.108 0.000 1.188 49 A CA 2.316 54.407 52.037 0.089 0.000 0.631 49 A CB -1.626 17.420 19.000 0.076 0.000 0.822 49 A HN 1.340 nan 8.150 nan 0.000 0.447 50 A N -0.712 122.151 122.820 0.071 0.000 1.873 50 A HA 0.018 4.338 4.320 -0.000 0.000 0.215 50 A C 2.233 179.859 177.584 0.070 0.000 1.186 50 A CA 1.777 53.850 52.037 0.060 0.000 0.616 50 A CB -1.006 18.017 19.000 0.039 0.000 0.823 50 A HN 0.454 nan 8.150 nan 0.000 0.442 51 V N 0.034 119.986 119.914 0.065 0.000 2.332 51 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 51 V C 3.039 179.204 176.094 0.118 0.000 1.055 51 V CA 2.016 64.356 62.300 0.067 0.000 1.038 51 V CB -1.350 30.485 31.823 0.020 0.000 0.651 51 V HN 0.618 nan 8.190 nan 0.000 0.450 52 A N 0.209 123.116 122.820 0.145 0.000 1.902 52 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 52 A C 2.344 180.119 177.584 0.319 0.000 1.181 52 A CA 2.244 54.428 52.037 0.245 0.000 0.623 52 A CB -0.635 18.528 19.000 0.272 0.000 0.818 52 A HN 0.420 nan 8.150 nan 0.000 0.443 53 V N -0.579 119.454 119.914 0.199 0.000 2.255 53 V HA -0.168 3.952 4.120 -0.000 0.000 0.243 53 V C 2.315 178.376 176.094 -0.054 0.000 1.038 53 V CA 1.756 63.980 62.300 -0.127 0.000 1.008 53 V CB -1.143 30.580 31.823 -0.168 0.000 0.645 53 V HN 0.421 nan 8.190 nan 0.000 0.449 54 E N -0.136 120.078 120.200 0.024 0.000 2.160 54 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 54 E C 1.900 178.540 176.600 0.066 0.000 0.991 54 E CA 1.615 58.030 56.400 0.025 0.000 0.810 54 E CB -0.368 29.357 29.700 0.043 0.000 0.742 54 E HN 0.715 nan 8.360 nan 0.000 0.466 55 F N 0.917 120.857 119.950 -0.017 0.000 2.118 55 F HA -0.065 4.462 4.527 -0.000 0.000 0.293 55 F C 2.298 178.112 175.800 0.024 0.000 1.102 55 F CA 1.349 59.343 58.000 -0.010 0.000 1.247 55 F CB -0.216 38.770 39.000 -0.023 0.000 1.017 55 F HN -0.011 nan 8.300 nan 0.000 0.475 56 A N 0.743 123.653 122.820 0.150 0.000 1.883 56 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 56 A C 2.275 179.839 177.584 -0.034 0.000 1.186 56 A CA 1.955 54.043 52.037 0.086 0.000 0.624 56 A CB -1.012 18.095 19.000 0.179 0.000 0.822 56 A HN 0.485 nan 8.150 nan 0.000 0.444 57 R N -0.977 119.466 120.500 -0.094 0.000 2.115 57 R HA -0.207 4.133 4.340 -0.000 0.000 0.239 57 R C 2.072 178.313 176.300 -0.098 0.000 1.133 57 R CA 2.034 58.071 56.100 -0.104 0.000 0.935 57 R CB -0.541 29.694 30.300 -0.108 0.000 0.853 57 R HN 0.433 nan 8.270 nan 0.000 0.433 58 L N -0.071 121.080 121.223 -0.120 0.000 2.012 58 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 58 L C 2.065 178.855 176.870 -0.134 0.000 1.073 58 L CA 1.867 56.624 54.840 -0.138 0.000 0.748 58 L CB -1.065 40.895 42.059 -0.166 0.000 0.891 58 L HN 0.292 nan 8.230 nan 0.000 0.431 59 Y N 0.274 120.354 120.300 -0.366 0.000 2.181 59 Y HA -0.209 4.341 4.550 -0.000 0.000 0.288 59 Y C 2.401 178.202 175.900 -0.165 0.000 1.146 59 Y CA 1.597 59.504 58.100 -0.322 0.000 1.164 59 Y CB -0.814 37.400 38.460 -0.410 0.000 0.982 59 Y HN 0.267 nan 8.280 nan 0.000 0.515 60 A N -0.779 121.947 122.820 -0.157 0.000 1.902 60 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 60 A C 2.439 179.931 177.584 -0.153 0.000 1.181 60 A CA 1.985 53.914 52.037 -0.180 0.000 0.623 60 A CB -1.335 17.621 19.000 -0.074 0.000 0.818 60 A HN 0.312 nan 8.150 nan 0.000 0.443 61 V N 0.115 119.961 119.914 -0.112 0.000 2.255 61 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 61 V C 2.539 178.596 176.094 -0.061 0.000 1.051 61 V CA 2.323 64.579 62.300 -0.074 0.000 1.018 61 V CB -0.760 31.016 31.823 -0.078 0.000 0.641 61 V HN 0.604 nan 8.190 nan 0.000 0.445 62 E N -0.182 119.951 120.200 -0.113 0.000 2.049 62 E HA -0.233 4.117 4.350 -0.000 0.000 0.198 62 E C 2.265 178.835 176.600 -0.050 0.000 1.007 62 E CA 1.693 58.046 56.400 -0.077 0.000 0.809 62 E CB -0.254 29.387 29.700 -0.098 0.000 0.749 62 E HN 0.516 nan 8.360 nan 0.000 0.450 63 L N 0.461 121.549 121.223 -0.226 0.000 1.990 63 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 63 L C 2.748 179.604 176.870 -0.022 0.000 1.072 63 L CA 1.815 56.534 54.840 -0.201 0.000 0.755 63 L CB -0.586 41.251 42.059 -0.369 0.000 0.889 63 L HN 0.220 nan 8.230 nan 0.000 0.432 64 E N -0.614 119.572 120.200 -0.024 0.000 2.047 64 E HA -0.290 4.060 4.350 -0.000 0.000 0.191 64 E C 2.269 178.908 176.600 0.066 0.000 0.987 64 E CA 1.138 57.551 56.400 0.021 0.000 0.799 64 E CB -0.242 29.459 29.700 0.002 0.000 0.752 64 E HN 0.449 nan 8.360 nan 0.000 0.449 65 H N -0.598 118.465 119.070 -0.011 0.000 2.321 65 H HA -0.265 4.291 4.556 -0.000 0.000 0.295 65 H C 2.006 177.350 175.328 0.027 0.000 1.102 65 H CA 2.231 58.278 56.048 -0.001 0.000 1.266 65 H CB -0.392 29.366 29.762 -0.006 0.000 1.363 65 H HN 0.440 nan 8.280 nan 0.000 0.492 66 Y N 1.265 121.553 120.300 -0.021 0.000 2.242 66 Y HA -0.170 4.380 4.550 -0.000 0.000 0.291 66 Y C 2.799 178.642 175.900 -0.094 0.000 1.137 66 Y CA 1.891 59.948 58.100 -0.072 0.000 1.181 66 Y CB -0.217 38.226 38.460 -0.027 0.000 0.989 66 Y HN 0.324 nan 8.280 nan 0.000 0.527 67 E N 0.359 120.638 120.200 0.131 0.000 2.072 67 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 67 E C 1.998 178.542 176.600 -0.093 0.000 0.985 67 E CA 1.288 57.715 56.400 0.045 0.000 0.801 67 E CB -0.033 29.718 29.700 0.086 0.000 0.750 67 E HN 0.500 nan 8.360 nan 0.000 0.452 68 K N 0.208 120.542 120.400 -0.110 0.000 2.097 68 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 68 K C 2.292 178.775 176.600 -0.195 0.000 1.050 68 K CA 0.998 57.207 56.287 -0.130 0.000 0.938 68 K CB -0.063 32.368 32.500 -0.115 0.000 0.718 68 K HN 0.224 nan 8.250 nan 0.000 0.442 69 L N 0.814 121.855 121.223 -0.303 0.000 2.056 69 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 69 L C 1.770 178.459 176.870 -0.302 0.000 1.078 69 L CA 1.099 55.747 54.840 -0.321 0.000 0.749 69 L CB -0.074 41.738 42.059 -0.411 0.000 0.901 69 L HN 0.151 nan 8.230 nan 0.000 0.433 70 E N -1.054 118.905 120.200 -0.401 0.000 2.526 70 E HA 0.147 4.497 4.350 -0.000 0.000 0.208 70 E C 1.479 177.957 176.600 -0.204 0.000 0.997 70 E CA 0.737 56.913 56.400 -0.373 0.000 0.961 70 E CB 1.105 30.391 29.700 -0.691 0.000 1.030 70 E HN 0.421 nan 8.360 nan 0.000 0.483 71 G N 1.206 109.915 108.800 -0.151 0.000 2.320 71 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.242 71 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.242 71 G C 0.554 175.446 174.900 -0.013 0.000 1.033 71 G CA 0.541 45.601 45.100 -0.066 0.000 0.620 71 G HN 0.331 nan 8.290 nan 0.000 0.517 72 V N -2.457 117.462 119.914 0.008 0.000 3.001 72 V HA 0.908 5.028 4.120 -0.000 0.000 0.314 72 V C -2.648 173.566 176.094 0.200 0.000 1.099 72 V CA -2.604 59.755 62.300 0.097 0.000 0.989 72 V CB 1.995 33.889 31.823 0.118 0.000 1.040 72 V HN 0.091 nan 8.190 nan 0.000 0.434 73 P HA 0.368 nan 4.420 nan 0.000 0.274 73 P C -0.240 177.124 177.300 0.108 0.000 1.231 73 P CA -0.384 62.814 63.100 0.163 0.000 0.790 73 P CB 0.413 32.166 31.700 0.087 0.000 0.951 74 L N 1.047 122.183 121.223 -0.144 0.000 2.506 74 L HA 0.069 4.409 4.340 -0.000 0.000 0.281 74 L C 1.454 178.206 176.870 -0.196 0.000 1.228 74 L CA 0.110 54.739 54.840 -0.352 0.000 0.850 74 L CB -0.313 41.410 42.059 -0.559 0.000 1.110 74 L HN 0.504 nan 8.230 nan 0.000 0.496 75 T N -1.136 113.315 114.554 -0.173 0.000 2.795 75 T HA -0.049 4.300 4.350 -0.000 0.000 0.314 75 T C 0.944 175.579 174.700 -0.108 0.000 1.069 75 T CA -0.195 61.812 62.100 -0.154 0.000 1.071 75 T CB 0.399 69.219 68.868 -0.079 0.000 0.988 75 T HN 0.435 nan 8.240 nan 0.000 0.543 76 F N 1.818 121.653 119.950 -0.191 0.000 2.095 76 F HA -0.017 4.510 4.527 -0.000 0.000 0.298 76 F C 2.684 178.400 175.800 -0.140 0.000 1.104 76 F CA 1.892 59.810 58.000 -0.138 0.000 1.232 76 F CB -1.143 37.786 39.000 -0.118 0.000 0.987 76 F HN 0.796 nan 8.300 nan 0.000 0.475 77 A N 0.282 123.053 122.820 -0.083 0.000 1.903 77 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 77 A C 2.544 179.951 177.584 -0.294 0.000 1.191 77 A CA 2.133 54.045 52.037 -0.209 0.000 0.638 77 A CB -1.867 17.070 19.000 -0.104 0.000 0.823 77 A HN 0.528 nan 8.150 nan 0.000 0.451 78 G N -0.586 108.069 108.800 -0.240 0.000 2.446 78 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 78 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 78 G C 1.672 176.396 174.900 -0.295 0.000 1.168 78 G CA 1.195 46.137 45.100 -0.263 0.000 0.771 78 G HN 0.612 nan 8.290 nan 0.000 0.551 79 K N -0.072 120.128 120.400 -0.334 0.000 2.032 79 K HA -0.003 4.317 4.320 -0.000 0.000 0.209 79 K C 2.451 178.919 176.600 -0.221 0.000 1.048 79 K CA 1.124 57.248 56.287 -0.272 0.000 0.927 79 K CB -0.281 32.020 32.500 -0.332 0.000 0.712 79 K HN 0.328 nan 8.250 nan 0.000 0.441 80 I N 1.391 121.682 120.570 -0.464 0.000 2.226 80 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 80 I C 2.289 178.195 176.117 -0.352 0.000 1.100 80 I CA 0.999 62.035 61.300 -0.441 0.000 1.374 80 I CB -0.390 37.201 38.000 -0.682 0.000 1.057 80 I HN 0.229 nan 8.210 nan 0.000 0.413 81 N N 1.144 119.623 118.700 -0.368 0.000 2.018 81 N HA -0.209 4.531 4.740 -0.000 0.000 0.196 81 N C 1.936 177.382 175.510 -0.107 0.000 1.043 81 N CA 1.614 54.511 53.050 -0.254 0.000 0.856 81 N CB -0.067 38.297 38.487 -0.205 0.000 1.042 81 N HN 0.057 nan 8.380 nan 0.000 0.423 82 R N 0.668 121.124 120.500 -0.072 0.000 2.091 82 R HA -0.087 4.253 4.340 -0.000 0.000 0.238 82 R C 2.213 178.552 176.300 0.065 0.000 1.136 82 R CA 0.517 56.623 56.100 0.010 0.000 0.959 82 R CB -1.422 28.886 30.300 0.014 0.000 0.856 82 R HN 0.402 nan 8.270 nan 0.000 0.437 83 L N 0.370 121.641 121.223 0.079 0.000 1.989 83 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 83 L C 2.248 179.102 176.870 -0.027 0.000 1.071 83 L CA 1.907 56.684 54.840 -0.103 0.000 0.749 83 L CB -0.553 41.381 42.059 -0.210 0.000 0.890 83 L HN 0.206 nan 8.230 nan 0.000 0.431 84 A N -0.015 122.884 122.820 0.131 0.000 1.902 84 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 84 A C 2.093 179.758 177.584 0.135 0.000 1.181 84 A CA 1.761 53.974 52.037 0.294 0.000 0.623 84 A CB -0.717 18.472 19.000 0.316 0.000 0.818 84 A HN 0.491 nan 8.150 nan 0.000 0.443 85 I N -0.936 119.678 120.570 0.072 0.000 2.163 85 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 85 I C 2.730 178.870 176.117 0.037 0.000 1.085 85 I CA 2.041 63.373 61.300 0.053 0.000 1.347 85 I CB -0.236 37.783 38.000 0.030 0.000 1.044 85 I HN 0.528 nan 8.210 nan 0.000 0.408 86 M N 0.289 119.901 119.600 0.020 0.000 2.080 86 M HA -0.205 4.275 4.480 -0.000 0.000 0.260 86 M C 2.252 178.584 176.300 0.053 0.000 1.068 86 M CA 1.875 57.184 55.300 0.016 0.000 1.109 86 M CB -0.033 32.542 32.600 -0.041 0.000 1.342 86 M HN 0.019 nan 8.290 nan 0.000 0.405 87 V N 0.666 120.584 119.914 0.007 0.000 2.295 87 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 87 V C 2.371 178.453 176.094 -0.020 0.000 1.049 87 V CA 2.061 64.316 62.300 -0.074 0.000 1.024 87 V CB -0.812 30.783 31.823 -0.380 0.000 0.648 87 V HN 0.505 nan 8.190 nan 0.000 0.447 88 R N 0.052 120.570 120.500 0.030 0.000 2.120 88 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 88 R C 2.431 178.751 176.300 0.033 0.000 1.123 88 R CA 1.286 57.415 56.100 0.049 0.000 0.975 88 R CB -0.765 29.582 30.300 0.079 0.000 0.866 88 R HN 0.608 nan 8.270 nan 0.000 0.446 89 G N 1.167 109.987 108.800 0.032 0.000 2.442 89 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.219 89 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.219 89 G C 1.175 176.088 174.900 0.023 0.000 1.141 89 G CA 0.732 45.848 45.100 0.027 0.000 0.763 89 G HN 0.268 nan 8.290 nan 0.000 0.554 90 N N -0.002 118.713 118.700 0.026 0.000 2.424 90 N HA 0.110 4.849 4.740 -0.000 0.000 0.178 90 N C 1.980 177.492 175.510 0.002 0.000 1.060 90 N CA 0.218 53.280 53.050 0.020 0.000 0.901 90 N CB 0.111 38.620 38.487 0.037 0.000 0.979 90 N HN 0.291 nan 8.380 nan 0.000 0.451 91 L N -0.067 121.156 121.223 -0.001 0.000 2.446 91 L HA 0.198 4.538 4.340 -0.000 0.000 0.219 91 L C 2.083 178.956 176.870 0.006 0.000 1.116 91 L CA 0.173 55.011 54.840 -0.003 0.000 0.844 91 L CB -0.120 41.938 42.059 -0.001 0.000 0.970 91 L HN 0.053 nan 8.230 nan 0.000 0.457 92 A N 0.407 123.233 122.820 0.011 0.000 1.929 92 A HA 0.195 4.515 4.320 -0.000 0.000 0.216 92 A C 1.491 179.079 177.584 0.008 0.000 1.176 92 A CA 1.075 53.119 52.037 0.011 0.000 0.628 92 A CB -0.273 18.737 19.000 0.015 0.000 0.816 92 A HN 0.314 nan 8.150 nan 0.000 0.444 100 A N 1.690 124.442 122.820 -0.112 0.000 2.506 100 A HA 0.670 4.990 4.320 -0.000 0.000 0.320 100 A C -0.390 177.050 177.584 -0.240 0.000 1.424 100 A CA -0.177 51.763 52.037 -0.162 0.000 1.044 100 A CB 0.143 19.029 19.000 -0.191 0.000 1.140 100 A HN 0.248 nan 8.150 nan 0.000 0.538 101 L N 4.684 125.811 121.223 -0.161 0.000 2.257 101 L HA 0.428 4.767 4.340 -0.000 0.000 0.290 101 L C -2.198 174.598 176.870 -0.124 0.000 1.044 101 L CA -2.104 52.652 54.840 -0.140 0.000 0.810 101 L CB 0.604 42.653 42.059 -0.017 0.000 1.193 101 L HN 0.379 nan 8.230 nan 0.000 0.425 102 P HA 0.321 nan 4.420 nan 0.000 0.276 102 P C -0.737 176.634 177.300 0.118 0.000 1.244 102 P CA -0.562 62.456 63.100 -0.137 0.000 0.801 102 P CB 1.283 32.793 31.700 -0.316 0.000 1.006 103 L N 2.289 123.585 121.223 0.123 0.000 2.349 103 L HA 0.481 4.821 4.340 -0.000 0.000 0.278 103 L C -1.098 175.884 176.870 0.186 0.000 0.996 103 L CA -1.096 53.845 54.840 0.168 0.000 0.825 103 L CB 1.534 43.664 42.059 0.118 0.000 1.243 103 L HN 0.268 nan 8.230 nan 0.000 0.412 104 L N 4.971 126.329 121.223 0.225 0.000 2.296 104 L HA 0.772 5.112 4.340 -0.000 0.000 0.286 104 L C -0.431 176.584 176.870 0.241 0.000 1.023 104 L CA 0.046 55.025 54.840 0.230 0.000 0.812 104 L CB 1.588 43.787 42.059 0.234 0.000 1.223 104 L HN 0.643 nan 8.230 nan 0.000 0.421 105 A N 3.458 126.423 122.820 0.242 0.000 2.342 105 A HA 0.947 5.267 4.320 -0.000 0.000 0.323 105 A C -0.208 177.552 177.584 0.293 0.000 1.125 105 A CA 0.123 52.301 52.037 0.235 0.000 0.785 105 A CB 1.250 20.362 19.000 0.186 0.000 1.221 105 A HN 0.964 nan 8.150 nan 0.000 0.463 106 G N -0.541 108.428 108.800 0.282 0.000 2.684 106 G HA2 0.531 4.491 3.960 -0.000 0.000 0.290 106 G HA3 0.531 4.491 3.960 -0.000 0.000 0.290 106 G C -2.086 172.886 174.900 0.120 0.000 1.425 106 G CA -0.401 44.898 45.100 0.331 0.000 0.822 106 G HN 0.843 nan 8.290 nan 0.000 0.482 107 Y N 0.759 121.086 120.300 0.045 0.000 2.361 107 Y HA 0.538 5.088 4.550 -0.000 0.000 0.337 107 Y C -1.080 174.691 175.900 -0.215 0.000 0.965 107 Y CA -0.838 57.220 58.100 -0.069 0.000 1.091 107 Y CB 2.346 40.892 38.460 0.142 0.000 1.182 107 Y HN 0.471 nan 8.280 nan 0.000 0.450 108 D N 6.643 126.686 120.400 -0.595 0.000 2.428 108 D HA 0.155 4.795 4.640 -0.000 0.000 0.221 108 D C 1.171 177.257 176.300 -0.356 0.000 1.123 108 D CA -0.244 53.486 54.000 -0.450 0.000 0.869 108 D CB 0.527 41.025 40.800 -0.504 0.000 1.032 108 D HN 0.644 nan 8.370 nan 0.000 0.506 109 I N 1.305 121.741 120.570 -0.223 0.000 2.394 109 I HA -0.153 4.017 4.170 -0.000 0.000 0.251 109 I C 0.924 177.096 176.117 0.092 0.000 1.136 109 I CA 0.744 62.011 61.300 -0.055 0.000 1.425 109 I CB -0.559 37.347 38.000 -0.158 0.000 1.079 109 I HN 0.268 nan 8.210 nan 0.000 0.425 110 H N 2.152 121.150 119.070 -0.120 0.000 2.567 110 H HA 0.344 4.900 4.556 -0.000 0.000 0.276 110 H C 1.062 176.336 175.328 -0.090 0.000 1.016 110 H CA -0.177 55.824 56.048 -0.077 0.000 1.186 110 H CB -0.660 29.073 29.762 -0.049 0.000 1.351 110 H HN 0.449 nan 8.280 nan 0.000 0.605 111 A N 0.550 123.352 122.820 -0.030 0.000 2.401 111 A HA 0.254 4.574 4.320 -0.000 0.000 0.259 111 A C 1.615 179.158 177.584 -0.069 0.000 1.103 111 A CA 0.234 52.217 52.037 -0.091 0.000 0.789 111 A CB 0.362 19.234 19.000 -0.213 0.000 1.035 111 A HN 0.457 nan 8.150 nan 0.000 0.491 112 S N 1.557 117.225 115.700 -0.052 0.000 2.353 112 S HA -0.157 4.313 4.470 -0.000 0.000 0.222 112 S C 0.633 175.208 174.600 -0.040 0.000 1.035 112 S CA 1.485 59.662 58.200 -0.038 0.000 1.025 112 S CB -0.380 62.802 63.200 -0.030 0.000 0.902 112 S HN 0.804 nan 8.310 nan 0.000 0.440 113 D N 2.439 122.805 120.400 -0.056 0.000 2.373 113 D HA 0.417 5.057 4.640 -0.000 0.000 0.227 113 D C -2.203 174.053 176.300 -0.074 0.000 1.091 113 D CA -2.710 51.260 54.000 -0.049 0.000 0.840 113 D CB 1.631 42.404 40.800 -0.045 0.000 1.060 113 D HN -0.031 nan 8.370 nan 0.000 0.502 114 P HA -0.068 nan 4.420 nan 0.000 0.226 114 P C 1.213 178.521 177.300 0.013 0.000 1.153 114 P CA 0.565 63.669 63.100 0.006 0.000 0.777 114 P CB 0.402 32.157 31.700 0.093 0.000 0.794 115 Q N -0.108 119.689 119.800 -0.004 0.000 2.079 115 Q HA -0.048 4.292 4.340 -0.000 0.000 0.200 115 Q C 1.303 177.272 176.000 -0.052 0.000 0.974 115 Q CA 1.702 57.504 55.803 -0.001 0.000 0.840 115 Q CB -0.679 28.062 28.738 0.005 0.000 0.898 115 Q HN 0.339 nan 8.270 nan 0.000 0.430 116 S N -1.105 114.540 115.700 -0.091 0.000 2.484 116 S HA 0.565 5.035 4.470 -0.000 0.000 0.242 116 S C 0.794 175.258 174.600 -0.227 0.000 1.158 116 S CA 0.050 58.176 58.200 -0.123 0.000 1.162 116 S CB 0.820 63.972 63.200 -0.080 0.000 0.850 116 S HN 0.240 nan 8.310 nan 0.000 0.477 117 A N 0.905 123.506 122.820 -0.365 0.000 2.275 117 A HA 0.588 4.908 4.320 -0.000 0.000 0.212 117 A C 1.287 178.451 177.584 -0.701 0.000 1.201 117 A CA 0.091 51.729 52.037 -0.665 0.000 0.843 117 A CB -0.591 17.707 19.000 -1.169 0.000 0.873 117 A HN 0.703 nan 8.150 nan 0.000 0.492 118 G N 0.164 108.723 108.800 -0.402 0.000 2.491 118 G HA2 0.450 4.410 3.960 -0.000 0.000 0.242 118 G HA3 0.450 4.410 3.960 -0.000 0.000 0.242 118 G C -0.162 174.590 174.900 -0.248 0.000 1.266 118 G CA -0.318 44.638 45.100 -0.240 0.000 0.844 118 G HN 0.242 nan 8.290 nan 0.000 0.571 119 R N 0.987 121.364 120.500 -0.205 0.000 2.621 119 R HA 0.449 4.789 4.340 -0.000 0.000 0.284 119 R C -0.972 175.348 176.300 0.035 0.000 0.998 119 R CA -0.680 55.315 56.100 -0.175 0.000 0.895 119 R CB 2.176 32.136 30.300 -0.567 0.000 1.195 119 R HN 0.480 nan 8.270 nan 0.000 0.450 120 I N 2.259 122.874 120.570 0.076 0.000 2.499 120 I HA 0.449 4.619 4.170 -0.000 0.000 0.288 120 I C -0.552 175.644 176.117 0.133 0.000 1.048 120 I CA -1.134 60.237 61.300 0.118 0.000 1.062 120 I CB 2.460 40.503 38.000 0.072 0.000 1.238 120 I HN 0.086 nan 8.210 nan 0.000 0.426 121 V N 4.596 124.606 119.914 0.161 0.000 2.638 121 V HA 0.559 4.679 4.120 -0.000 0.000 0.306 121 V C -0.134 176.010 176.094 0.082 0.000 1.052 121 V CA -0.431 61.935 62.300 0.110 0.000 0.885 121 V CB 2.059 33.953 31.823 0.119 0.000 0.999 121 V HN 0.905 nan 8.190 nan 0.000 0.424 122 S N 3.494 119.184 115.700 -0.017 0.000 2.671 122 S HA 0.897 5.366 4.470 -0.000 0.000 0.299 122 S C -1.218 173.323 174.600 -0.099 0.000 1.116 122 S CA -0.693 57.544 58.200 0.063 0.000 0.912 122 S CB 2.086 65.316 63.200 0.050 0.000 1.130 122 S HN 0.282 nan 8.310 nan 0.000 0.501 123 F N 1.270 121.240 119.950 0.034 0.000 2.532 123 F HA 0.473 5.000 4.527 -0.000 0.000 0.321 123 F C 0.278 176.076 175.800 -0.004 0.000 1.089 123 F CA -0.806 57.213 58.000 0.032 0.000 0.926 123 F CB 1.569 40.584 39.000 0.024 0.000 1.168 123 F HN 0.777 nan 8.300 nan 0.000 0.459 124 D N 1.113 121.589 120.400 0.126 0.000 2.411 124 D HA 0.380 5.020 4.640 -0.000 0.000 0.251 124 D C 1.137 177.476 176.300 0.066 0.000 1.201 124 D CA -0.311 53.722 54.000 0.055 0.000 0.996 124 D CB 0.456 41.252 40.800 -0.008 0.000 1.101 124 D HN 0.554 nan 8.370 nan 0.000 0.504 125 A N 0.205 123.042 122.820 0.027 0.000 1.958 125 A HA -0.061 4.259 4.320 -0.000 0.000 0.221 125 A C 2.006 179.606 177.584 0.026 0.000 1.178 125 A CA 2.442 54.489 52.037 0.018 0.000 0.642 125 A CB -1.237 17.765 19.000 0.003 0.000 0.816 125 A HN 0.771 nan 8.150 nan 0.000 0.453 126 A N -2.079 120.761 122.820 0.032 0.000 2.379 126 A HA 0.458 4.778 4.320 -0.000 0.000 0.236 126 A C 1.579 179.207 177.584 0.072 0.000 1.272 126 A CA 0.981 53.040 52.037 0.036 0.000 0.886 126 A CB -0.961 18.051 19.000 0.019 0.000 0.962 126 A HN 1.967 nan 8.150 nan 0.000 0.504 127 G N -1.352 107.521 108.800 0.121 0.000 2.143 127 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.248 127 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.248 127 G C 0.570 175.670 174.900 0.333 0.000 0.991 127 G CA 0.144 45.371 45.100 0.212 0.000 0.689 127 G HN 1.411 nan 8.290 nan 0.000 0.522 128 G N 0.283 109.208 108.800 0.208 0.000 2.338 128 G HA2 0.546 4.506 3.960 -0.000 0.000 0.298 128 G HA3 0.546 4.506 3.960 -0.000 0.000 0.298 128 G C 0.729 175.608 174.900 -0.035 0.000 1.140 128 G CA -0.187 44.967 45.100 0.090 0.000 0.860 128 G HN 0.834 nan 8.290 nan 0.000 0.470 129 W N 1.636 122.773 121.300 -0.271 0.000 2.129 129 W HA 0.524 5.184 4.660 -0.000 0.000 0.349 129 W C -0.584 175.690 176.519 -0.408 0.000 1.279 129 W CA -1.205 55.699 57.345 -0.734 0.000 1.306 129 W CB 0.389 29.410 29.460 -0.731 0.000 1.140 129 W HN 0.476 nan 8.180 nan 0.000 0.613 130 N N 1.102 119.660 118.700 -0.237 0.000 2.455 130 N HA 0.343 5.083 4.740 -0.000 0.000 0.285 130 N C -1.556 173.943 175.510 -0.017 0.000 1.080 130 N CA -0.631 52.284 53.050 -0.226 0.000 0.932 130 N CB 1.930 40.288 38.487 -0.215 0.000 1.610 130 N HN 0.323 nan 8.380 nan 0.000 0.493 131 I N 2.105 122.696 120.570 0.036 0.000 2.365 131 I HA 0.208 4.378 4.170 -0.000 0.000 0.291 131 I C -0.089 176.028 176.117 -0.001 0.000 1.004 131 I CA -0.556 60.799 61.300 0.092 0.000 1.311 131 I CB 1.317 39.422 38.000 0.175 0.000 1.401 131 I HN 0.391 nan 8.210 nan 0.000 0.491 132 E N 5.978 126.174 120.200 -0.007 0.000 2.152 132 E HA 0.166 4.516 4.350 -0.000 0.000 0.285 132 E C -0.055 176.504 176.600 -0.069 0.000 1.043 132 E CA 0.008 56.371 56.400 -0.063 0.000 0.839 132 E CB 1.069 30.725 29.700 -0.073 0.000 1.069 132 E HN 0.520 nan 8.360 nan 0.000 0.399 133 E N 1.571 121.718 120.200 -0.088 0.000 2.498 133 E HA 0.039 4.389 4.350 -0.000 0.000 0.203 133 E C 0.712 177.251 176.600 -0.102 0.000 1.013 133 E CA 0.015 56.371 56.400 -0.073 0.000 0.927 133 E CB 0.523 30.191 29.700 -0.053 0.000 1.012 133 E HN 0.403 nan 8.360 nan 0.000 0.482 134 E N -0.099 119.987 120.200 -0.190 0.000 2.435 134 E HA 0.000 4.350 4.350 -0.000 0.000 0.195 134 E C 1.177 177.557 176.600 -0.367 0.000 1.029 134 E CA 0.538 56.763 56.400 -0.292 0.000 0.865 134 E CB 0.446 29.868 29.700 -0.464 0.000 0.833 134 E HN 0.382 nan 8.360 nan 0.000 0.510 135 G N 0.772 109.410 108.800 -0.270 0.000 2.258 135 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.233 135 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.233 135 G C 0.030 174.773 174.900 -0.262 0.000 1.006 135 G CA 0.511 45.504 45.100 -0.178 0.000 0.620 135 G HN 0.329 nan 8.290 nan 0.000 0.511 136 Y N -1.355 118.750 120.300 -0.326 0.000 2.669 136 Y HA 0.915 5.465 4.550 -0.000 0.000 0.335 136 Y C -0.372 175.460 175.900 -0.114 0.000 1.116 136 Y CA -1.182 56.780 58.100 -0.229 0.000 1.081 136 Y CB 1.263 39.529 38.460 -0.323 0.000 1.297 136 Y HN 0.446 nan 8.280 nan 0.000 0.484 137 Q N 0.953 120.841 119.800 0.147 0.000 2.647 137 Q HA 0.796 5.136 4.340 -0.000 0.000 0.283 137 Q C -2.170 173.900 176.000 0.118 0.000 0.943 137 Q CA -0.190 55.665 55.803 0.088 0.000 0.813 137 Q CB 2.265 31.016 28.738 0.022 0.000 1.477 137 Q HN 1.370 nan 8.270 nan 0.000 0.393 138 A N 0.910 123.783 122.820 0.088 0.000 2.574 138 A HA 0.844 5.164 4.320 -0.000 0.000 0.297 138 A C -1.353 176.263 177.584 0.053 0.000 1.062 138 A CA 0.006 52.089 52.037 0.076 0.000 0.686 138 A CB 1.231 20.279 19.000 0.080 0.000 1.285 138 A HN 1.385 nan 8.150 nan 0.000 0.403 139 V N -1.031 118.913 119.914 0.049 0.000 3.040 139 V HA 1.040 5.160 4.120 -0.000 0.000 0.312 139 V C 0.311 176.424 176.094 0.031 0.000 1.115 139 V CA 0.067 62.388 62.300 0.035 0.000 0.998 139 V CB 0.990 32.836 31.823 0.038 0.000 1.042 139 V HN 2.953 nan 8.190 nan 0.000 0.433 140 G N 1.999 110.811 108.800 0.020 0.000 2.498 140 G HA2 0.085 4.045 3.960 -0.000 0.000 0.651 140 G HA3 0.085 4.045 3.960 -0.000 0.000 0.651 140 G C 0.550 175.466 174.900 0.027 0.000 1.284 140 G CA 0.387 45.500 45.100 0.021 0.000 0.950 140 G HN 2.279 nan 8.290 nan 0.000 0.511 141 S N -1.138 114.585 115.700 0.038 0.000 2.382 141 S HA 0.111 4.581 4.470 -0.000 0.000 0.228 141 S C 2.288 176.956 174.600 0.114 0.000 1.027 141 S CA 2.077 60.311 58.200 0.057 0.000 0.991 141 S CB -0.276 62.959 63.200 0.059 0.000 0.823 141 S HN 2.178 nan 8.310 nan 0.000 0.469 142 G N 1.286 110.174 108.800 0.146 0.000 3.181 142 G HA2 0.171 4.131 3.960 -0.000 0.000 0.219 142 G HA3 0.171 4.131 3.960 -0.000 0.000 0.219 142 G C 1.329 176.340 174.900 0.185 0.000 1.182 142 G CA 0.438 45.712 45.100 0.289 0.000 0.791 142 G HN 0.676 nan 8.290 nan 0.000 0.537 143 S N 0.248 115.982 115.700 0.056 0.000 2.400 143 S HA -0.059 4.410 4.470 -0.000 0.000 0.232 143 S C 2.188 176.764 174.600 -0.040 0.000 1.025 143 S CA 0.527 58.738 58.200 0.019 0.000 0.993 143 S CB -0.261 62.941 63.200 0.004 0.000 0.808 143 S HN 0.234 nan 8.310 nan 0.000 0.478 144 L N -0.470 120.637 121.223 -0.193 0.000 2.027 144 L HA -0.002 4.338 4.340 -0.000 0.000 0.206 144 L C 2.534 179.234 176.870 -0.284 0.000 1.074 144 L CA 1.657 56.306 54.840 -0.319 0.000 0.745 144 L CB -0.863 40.860 42.059 -0.559 0.000 0.898 144 L HN 0.335 nan 8.230 nan 0.000 0.433 145 F N 0.149 120.103 119.950 0.007 0.000 2.146 145 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 145 F C 2.675 178.476 175.800 0.002 0.000 1.096 145 F CA 0.997 58.999 58.000 0.003 0.000 1.275 145 F CB -1.152 37.844 39.000 -0.006 0.000 1.008 145 F HN 0.016 nan 8.300 nan 0.000 0.480 146 A N 0.240 123.170 122.820 0.183 0.000 1.877 146 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 146 A C 2.256 179.860 177.584 0.033 0.000 1.186 146 A CA 1.683 53.781 52.037 0.102 0.000 0.620 146 A CB -0.700 18.356 19.000 0.094 0.000 0.822 146 A HN 0.311 nan 8.150 nan 0.000 0.443 147 K N -0.268 120.156 120.400 0.040 0.000 2.097 147 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 147 K C 2.279 178.879 176.600 0.000 0.000 1.049 147 K CA 1.461 57.782 56.287 0.058 0.000 0.933 147 K CB -0.144 32.436 32.500 0.133 0.000 0.717 147 K HN 0.427 nan 8.250 nan 0.000 0.442 148 S N 0.093 115.802 115.700 0.015 0.000 2.428 148 S HA -0.094 4.376 4.470 -0.000 0.000 0.230 148 S C 1.902 176.501 174.600 -0.002 0.000 1.014 148 S CA 1.026 59.237 58.200 0.018 0.000 0.957 148 S CB -0.020 63.200 63.200 0.034 0.000 0.784 148 S HN 0.318 nan 8.310 nan 0.000 0.499 149 S N 1.589 117.289 115.700 0.001 0.000 2.355 149 S HA -0.019 4.451 4.470 -0.000 0.000 0.222 149 S C 1.934 176.477 174.600 -0.095 0.000 1.031 149 S CA 1.029 59.223 58.200 -0.009 0.000 0.993 149 S CB -0.328 62.892 63.200 0.034 0.000 0.859 149 S HN 0.436 nan 8.310 nan 0.000 0.453 150 M N 0.984 120.448 119.600 -0.226 0.000 2.149 150 M HA -0.122 4.358 4.480 -0.000 0.000 0.261 150 M C 2.338 178.324 176.300 -0.524 0.000 1.064 150 M CA 1.619 56.642 55.300 -0.461 0.000 1.102 150 M CB -0.409 31.674 32.600 -0.862 0.000 1.369 150 M HN 0.339 nan 8.290 nan 0.000 0.408 151 K N 0.538 120.682 120.400 -0.427 0.000 2.089 151 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 151 K C 1.867 178.472 176.600 0.008 0.000 1.048 151 K CA 1.380 57.611 56.287 -0.093 0.000 0.926 151 K CB 0.138 32.670 32.500 0.053 0.000 0.714 151 K HN 0.159 nan 8.250 nan 0.000 0.448 152 K N 0.094 120.486 120.400 -0.013 0.000 2.186 152 K HA 0.014 4.334 4.320 -0.000 0.000 0.202 152 K C 1.946 178.563 176.600 0.029 0.000 1.052 152 K CA 0.738 57.038 56.287 0.022 0.000 0.965 152 K CB 0.195 32.706 32.500 0.018 0.000 0.746 152 K HN 0.257 nan 8.250 nan 0.000 0.457 153 L N -0.468 120.763 121.223 0.013 0.000 2.529 153 L HA 0.036 4.376 4.340 -0.000 0.000 0.223 153 L C 2.062 178.983 176.870 0.084 0.000 1.113 153 L CA 0.092 54.952 54.840 0.032 0.000 0.861 153 L CB -0.248 41.820 42.059 0.016 0.000 1.012 153 L HN 0.003 nan 8.230 nan 0.000 0.461 154 Y N 1.702 121.971 120.300 -0.051 0.000 2.242 154 Y HA -0.264 4.286 4.550 -0.000 0.000 0.291 154 Y C 2.845 178.771 175.900 0.043 0.000 1.137 154 Y CA 1.058 59.160 58.100 0.003 0.000 1.181 154 Y CB -0.309 38.182 38.460 0.052 0.000 0.989 154 Y HN 0.277 nan 8.280 nan 0.000 0.527 155 S N -0.311 115.408 115.700 0.032 0.000 2.407 155 S HA -0.331 4.139 4.470 -0.000 0.000 0.235 155 S C 1.578 176.127 174.600 -0.085 0.000 1.036 155 S CA 1.803 59.976 58.200 -0.045 0.000 1.013 155 S CB -0.730 62.478 63.200 0.012 0.000 0.820 155 S HN 0.699 nan 8.310 nan 0.000 0.476 156 Q N 0.551 120.318 119.800 -0.055 0.000 2.444 156 Q HA 0.264 4.604 4.340 -0.000 0.000 0.206 156 Q C -0.496 175.464 176.000 -0.067 0.000 0.948 156 Q CA -0.000 55.774 55.803 -0.048 0.000 0.946 156 Q CB 0.151 28.877 28.738 -0.020 0.000 1.027 156 Q HN 0.384 nan 8.270 nan 0.000 0.513 157 V N 1.578 121.415 119.914 -0.129 0.000 2.385 157 V HA 0.066 4.186 4.120 -0.000 0.000 0.269 157 V C 0.957 176.994 176.094 -0.095 0.000 1.043 157 V CA 0.540 62.776 62.300 -0.107 0.000 0.906 157 V CB 1.124 32.878 31.823 -0.116 0.000 0.995 157 V HN 0.385 nan 8.190 nan 0.000 0.467 158 T N -0.444 114.087 114.554 -0.038 0.000 2.980 158 T HA 0.217 4.567 4.350 -0.000 0.000 0.252 158 T C 0.183 174.901 174.700 0.031 0.000 0.962 158 T CA 0.154 62.247 62.100 -0.011 0.000 0.932 158 T CB 0.479 69.335 68.868 -0.021 0.000 1.188 158 T HN 0.645 nan 8.240 nan 0.000 0.500 159 D N -0.076 120.313 120.400 -0.019 0.000 2.732 159 D HA 0.447 5.087 4.640 -0.000 0.000 0.292 159 D C 1.364 177.414 176.300 -0.417 0.000 1.135 159 D CA -0.252 53.706 54.000 -0.069 0.000 1.071 159 D CB 0.721 41.477 40.800 -0.073 0.000 1.457 159 D HN 0.056 nan 8.370 nan 0.000 0.547 160 G N -0.743 107.598 108.800 -0.766 0.000 2.443 160 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 160 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 160 G C 0.973 175.555 174.900 -0.530 0.000 1.131 160 G CA 0.695 45.031 45.100 -1.273 0.000 0.775 160 G HN 0.534 nan 8.290 nan 0.000 0.547 161 D N 0.744 120.969 120.400 -0.293 0.000 2.120 161 D HA -0.107 4.533 4.640 -0.000 0.000 0.202 161 D C 2.928 179.153 176.300 -0.126 0.000 0.972 161 D CA 1.427 55.328 54.000 -0.165 0.000 0.837 161 D CB 0.032 40.766 40.800 -0.110 0.000 0.989 161 D HN 0.401 nan 8.370 nan 0.000 0.469 162 S N -0.214 115.416 115.700 -0.117 0.000 2.383 162 S HA -0.052 4.418 4.470 -0.000 0.000 0.227 162 S C 2.289 176.861 174.600 -0.047 0.000 1.026 162 S CA 1.320 59.478 58.200 -0.069 0.000 0.981 162 S CB -0.888 62.280 63.200 -0.054 0.000 0.818 162 S HN 0.223 nan 8.310 nan 0.000 0.472 163 G N 2.230 110.984 108.800 -0.077 0.000 2.476 163 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.218 163 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.218 163 G C 1.401 176.318 174.900 0.027 0.000 1.164 163 G CA 0.963 46.073 45.100 0.017 0.000 0.768 163 G HN 0.443 nan 8.290 nan 0.000 0.560 164 L N 0.050 121.249 121.223 -0.041 0.000 2.046 164 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 164 L C 2.962 179.836 176.870 0.006 0.000 1.077 164 L CA 1.696 56.531 54.840 -0.008 0.000 0.747 164 L CB -0.378 41.656 42.059 -0.041 0.000 0.896 164 L HN 0.292 nan 8.230 nan 0.000 0.432 165 R N -0.694 119.799 120.500 -0.011 0.000 2.073 165 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 165 R C 2.176 178.486 176.300 0.016 0.000 1.134 165 R CA 1.704 57.801 56.100 -0.005 0.000 0.952 165 R CB -0.217 30.070 30.300 -0.022 0.000 0.850 165 R HN 0.208 nan 8.270 nan 0.000 0.433 166 V N 1.320 121.251 119.914 0.028 0.000 2.282 166 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 166 V C 2.542 178.669 176.094 0.055 0.000 1.057 166 V CA 2.067 64.394 62.300 0.046 0.000 1.032 166 V CB -0.863 31.008 31.823 0.080 0.000 0.645 166 V HN 0.573 nan 8.190 nan 0.000 0.447 167 A N -0.510 122.352 122.820 0.071 0.000 1.892 167 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 167 A C 2.391 180.020 177.584 0.074 0.000 1.188 167 A CA 2.356 54.440 52.037 0.077 0.000 0.631 167 A CB -0.772 18.283 19.000 0.092 0.000 0.822 167 A HN 0.352 nan 8.150 nan 0.000 0.447 168 V N -0.302 119.653 119.914 0.068 0.000 2.427 168 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 168 V C 2.495 178.651 176.094 0.103 0.000 1.051 168 V CA 2.271 64.621 62.300 0.083 0.000 1.048 168 V CB -0.588 31.276 31.823 0.068 0.000 0.666 168 V HN 0.780 nan 8.190 nan 0.000 0.456 169 E N 0.200 120.443 120.200 0.071 0.000 2.077 169 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 169 E C 2.255 178.933 176.600 0.130 0.000 0.989 169 E CA 1.293 57.743 56.400 0.082 0.000 0.800 169 E CB -0.257 29.460 29.700 0.029 0.000 0.746 169 E HN 0.560 nan 8.360 nan 0.000 0.452 170 A N 1.035 123.907 122.820 0.086 0.000 1.883 170 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 170 A C 2.198 179.842 177.584 0.100 0.000 1.186 170 A CA 1.317 53.400 52.037 0.076 0.000 0.624 170 A CB -0.760 18.262 19.000 0.037 0.000 0.822 170 A HN 0.342 nan 8.150 nan 0.000 0.444 171 L N -2.245 119.041 121.223 0.105 0.000 2.201 171 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 171 L C 2.536 179.470 176.870 0.106 0.000 1.105 171 L CA 1.495 56.393 54.840 0.097 0.000 0.775 171 L CB -0.497 41.618 42.059 0.093 0.000 0.913 171 L HN 0.639 nan 8.230 nan 0.000 0.440 172 Y N 0.892 121.204 120.300 0.021 0.000 2.220 172 Y HA -0.244 4.306 4.550 0.000 0.000 0.291 172 Y C 2.314 178.207 175.900 -0.011 0.000 1.129 172 Y CA 1.575 59.678 58.100 0.006 0.000 1.161 172 Y CB 0.003 38.470 38.460 0.012 0.000 0.997 172 Y HN 0.173 nan 8.280 nan 0.000 0.522 173 D N 0.015 120.496 120.400 0.134 0.000 2.144 173 D HA -0.145 4.495 4.640 -0.000 0.000 0.200 173 D C 2.215 178.482 176.300 -0.055 0.000 0.978 173 D CA 1.284 55.308 54.000 0.040 0.000 0.833 173 D CB -0.354 40.510 40.800 0.107 0.000 0.961 173 D HN 0.490 nan 8.370 nan 0.000 0.470 174 A N 0.995 123.820 122.820 0.009 0.000 1.898 174 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 174 A C 2.274 179.788 177.584 -0.116 0.000 1.181 174 A CA 1.936 53.993 52.037 0.033 0.000 0.620 174 A CB -0.544 18.518 19.000 0.105 0.000 0.819 174 A HN 0.223 nan 8.150 nan 0.000 0.442 175 A N -0.711 122.017 122.820 -0.154 0.000 2.066 175 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 175 A C 1.763 179.171 177.584 -0.294 0.000 1.157 175 A CA 1.773 53.689 52.037 -0.203 0.000 0.670 175 A CB -0.430 18.449 19.000 -0.202 0.000 0.804 175 A HN 0.456 nan 8.150 nan 0.000 0.453 176 D N -0.228 119.950 120.400 -0.370 0.000 2.194 176 D HA -0.073 4.567 4.640 -0.000 0.000 0.204 176 D C 0.817 176.905 176.300 -0.352 0.000 0.964 176 D CA 1.118 54.895 54.000 -0.371 0.000 0.846 176 D CB 0.029 40.616 40.800 -0.355 0.000 0.962 176 D HN 0.380 nan 8.370 nan 0.000 0.490 177 D N -0.733 119.358 120.400 -0.514 0.000 2.441 177 D HA 0.064 4.704 4.640 -0.000 0.000 0.210 177 D C -0.417 175.475 176.300 -0.681 0.000 1.102 177 D CA 0.033 53.585 54.000 -0.746 0.000 0.840 177 D CB 0.836 40.787 40.800 -1.414 0.000 0.990 177 D HN 0.182 nan 8.370 nan 0.000 0.505 178 D N -0.372 119.763 120.400 -0.441 0.000 2.629 178 D HA 0.129 4.769 4.640 -0.000 0.000 0.250 178 D C 0.958 177.193 176.300 -0.109 0.000 1.126 178 D CA -0.444 53.457 54.000 -0.164 0.000 0.852 178 D CB 1.542 42.356 40.800 0.025 0.000 1.335 178 D HN -0.210 nan 8.370 nan 0.000 0.518 179 S N 2.111 117.771 115.700 -0.067 0.000 2.562 179 S HA 0.098 4.568 4.470 -0.000 0.000 0.221 179 S C 1.612 176.189 174.600 -0.039 0.000 0.975 179 S CA 0.338 58.501 58.200 -0.061 0.000 0.918 179 S CB 0.297 63.468 63.200 -0.049 0.000 0.772 179 S HN 0.425 nan 8.310 nan 0.000 0.531 180 A N 0.949 123.758 122.820 -0.019 0.000 2.195 180 A HA 0.348 4.668 4.320 -0.000 0.000 0.210 180 A C 0.914 178.492 177.584 -0.010 0.000 1.165 180 A CA 0.208 52.241 52.037 -0.008 0.000 0.806 180 A CB -0.179 18.826 19.000 0.008 0.000 0.847 180 A HN 0.422 nan 8.150 nan 0.000 0.482 181 T N 0.687 115.230 114.554 -0.019 0.000 2.771 181 T HA 0.521 4.871 4.350 -0.000 0.000 0.281 181 T C 0.343 175.012 174.700 -0.051 0.000 0.982 181 T CA -0.001 62.086 62.100 -0.022 0.000 0.978 181 T CB 1.471 70.335 68.868 -0.007 0.000 0.930 181 T HN 0.321 nan 8.240 nan 0.000 0.447 182 G N 1.672 110.445 108.800 -0.044 0.000 2.395 182 G HA2 0.558 4.518 3.960 -0.000 0.000 0.283 182 G HA3 0.558 4.518 3.960 -0.000 0.000 0.283 182 G C 0.408 175.265 174.900 -0.072 0.000 1.178 182 G CA -0.583 44.480 45.100 -0.061 0.000 0.837 182 G HN 0.853 nan 8.290 nan 0.000 0.518 183 G N 0.846 109.585 108.800 -0.101 0.000 2.537 183 G HA2 0.593 4.553 3.960 -0.000 0.000 0.297 183 G HA3 0.593 4.553 3.960 -0.000 0.000 0.297 183 G C -2.569 172.279 174.900 -0.086 0.000 1.310 183 G CA -1.160 43.882 45.100 -0.097 0.000 1.027 183 G HN 0.513 nan 8.290 nan 0.000 0.505 184 P HA 0.161 nan 4.420 nan 0.000 0.270 184 P C -0.929 176.190 177.300 -0.302 0.000 1.242 184 P CA -0.135 62.825 63.100 -0.233 0.000 0.768 184 P CB 0.891 32.560 31.700 -0.052 0.000 0.820 185 D N 3.526 123.677 120.400 -0.415 0.000 2.393 185 D HA 0.073 4.713 4.640 -0.000 0.000 0.232 185 D C 1.001 177.091 176.300 -0.349 0.000 1.192 185 D CA -0.014 53.810 54.000 -0.292 0.000 0.882 185 D CB 0.479 41.153 40.800 -0.209 0.000 1.038 185 D HN 0.227 nan 8.370 nan 0.000 0.499 186 L N 3.140 124.247 121.223 -0.193 0.000 2.179 186 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 186 L C 2.304 179.158 176.870 -0.027 0.000 1.096 186 L CA 0.288 55.080 54.840 -0.079 0.000 0.779 186 L CB -0.152 41.914 42.059 0.012 0.000 0.922 186 L HN 0.312 nan 8.230 nan 0.000 0.443 187 V N 0.074 119.964 119.914 -0.040 0.000 2.332 187 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 187 V C 2.379 178.465 176.094 -0.013 0.000 1.055 187 V CA 1.869 64.159 62.300 -0.018 0.000 1.038 187 V CB -0.586 31.223 31.823 -0.023 0.000 0.651 187 V HN 0.426 nan 8.190 nan 0.000 0.450 188 R N -0.702 119.775 120.500 -0.038 0.000 2.334 188 R HA 0.273 4.613 4.340 -0.000 0.000 0.212 188 R C 1.354 177.655 176.300 0.001 0.000 0.897 188 R CA 0.593 56.681 56.100 -0.021 0.000 1.056 188 R CB 0.545 30.823 30.300 -0.037 0.000 1.046 188 R HN 0.595 nan 8.270 nan 0.000 0.513 189 G N 2.110 110.904 108.800 -0.011 0.000 2.298 189 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.287 189 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.287 189 G C -0.136 174.844 174.900 0.134 0.000 1.075 189 G CA 0.029 45.214 45.100 0.142 0.000 0.960 189 G HN 0.231 nan 8.290 nan 0.000 0.502 190 I N -0.488 119.961 120.570 -0.202 0.000 2.406 190 I HA 0.697 4.867 4.170 -0.000 0.000 0.290 190 I C -0.151 175.753 176.117 -0.355 0.000 0.999 190 I CA -0.948 60.292 61.300 -0.100 0.000 1.124 190 I CB 1.266 39.216 38.000 -0.083 0.000 1.289 190 I HN -0.021 nan 8.210 nan 0.000 0.441 191 F N 5.273 125.231 119.950 0.014 0.000 2.620 191 F HA 0.601 5.129 4.527 0.000 0.000 0.320 191 F C -2.324 173.484 175.800 0.014 0.000 1.069 191 F CA -2.668 55.343 58.000 0.018 0.000 0.953 191 F CB 0.839 39.849 39.000 0.018 0.000 1.322 191 F HN 0.189 nan 8.300 nan 0.000 0.479 192 P HA 0.109 nan 4.420 nan 0.000 0.268 192 P C -0.455 176.904 177.300 0.099 0.000 1.208 192 P CA -0.202 62.966 63.100 0.113 0.000 0.777 192 P CB 0.279 32.043 31.700 0.107 0.000 0.875 193 T N -0.858 113.724 114.554 0.047 0.000 2.909 193 T HA 0.737 5.087 4.350 -0.000 0.000 0.286 193 T C -0.307 174.406 174.700 0.022 0.000 1.002 193 T CA -0.638 61.474 62.100 0.021 0.000 1.074 193 T CB 1.007 69.856 68.868 -0.032 0.000 0.984 193 T HN 0.475 nan 8.240 nan 0.000 0.495 194 A N 1.799 124.633 122.820 0.024 0.000 2.527 194 A HA 0.832 5.152 4.320 -0.000 0.000 0.293 194 A C -1.112 176.494 177.584 0.038 0.000 1.117 194 A CA -0.854 51.205 52.037 0.036 0.000 0.723 194 A CB 1.925 20.951 19.000 0.044 0.000 1.313 194 A HN 0.928 nan 8.150 nan 0.000 0.411 195 V N 1.231 121.181 119.914 0.059 0.000 2.808 195 V HA 0.489 4.609 4.120 -0.000 0.000 0.308 195 V C -0.953 175.200 176.094 0.099 0.000 1.099 195 V CA -0.266 62.076 62.300 0.070 0.000 0.920 195 V CB 1.888 33.759 31.823 0.079 0.000 1.014 195 V HN 0.753 nan 8.190 nan 0.000 0.425 196 I N 5.054 125.682 120.570 0.097 0.000 2.465 196 I HA 0.537 4.707 4.170 -0.000 0.000 0.291 196 I C -0.908 175.288 176.117 0.132 0.000 1.014 196 I CA -0.541 60.847 61.300 0.147 0.000 1.093 196 I CB 2.075 40.155 38.000 0.133 0.000 1.267 196 I HN 0.423 nan 8.210 nan 0.000 0.431 197 I N 5.750 126.423 120.570 0.171 0.000 2.389 197 I HA 0.308 4.478 4.170 -0.000 0.000 0.288 197 I C -0.908 175.247 176.117 0.064 0.000 0.999 197 I CA -0.532 60.837 61.300 0.115 0.000 1.129 197 I CB 1.591 39.701 38.000 0.184 0.000 1.288 197 I HN 0.546 nan 8.210 nan 0.000 0.444 198 D N 4.859 125.194 120.400 -0.109 0.000 2.714 198 D HA 0.456 5.096 4.640 -0.000 0.000 0.278 198 D C 0.719 176.563 176.300 -0.760 0.000 1.102 198 D CA -0.742 53.081 54.000 -0.295 0.000 1.108 198 D CB 1.009 41.776 40.800 -0.054 0.000 1.444 198 D HN 0.369 nan 8.370 nan 0.000 0.568 199 A N -0.165 122.228 122.820 -0.712 0.000 1.940 199 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 199 A C 1.391 178.910 177.584 -0.109 0.000 1.176 199 A CA 2.014 53.733 52.037 -0.531 0.000 0.631 199 A CB -0.894 18.038 19.000 -0.113 0.000 0.814 199 A HN 0.547 nan 8.150 nan 0.000 0.446 200 D N -0.983 119.353 120.400 -0.107 0.000 2.117 200 D HA 0.310 4.950 4.640 -0.000 0.000 0.197 200 D C 1.227 177.432 176.300 -0.159 0.000 0.987 200 D CA 1.718 55.682 54.000 -0.061 0.000 0.829 200 D CB -0.216 40.551 40.800 -0.056 0.000 0.961 200 D HN 0.712 nan 8.370 nan 0.000 0.460 201 G N -1.294 107.354 108.800 -0.252 0.000 2.368 201 G HA2 0.404 4.364 3.960 -0.000 0.000 0.302 201 G HA3 0.404 4.364 3.960 -0.000 0.000 0.302 201 G C -1.408 173.349 174.900 -0.239 0.000 1.329 201 G CA -0.392 44.424 45.100 -0.474 0.000 0.935 201 G HN 0.319 nan 8.290 nan 0.000 0.590 202 A N -0.875 121.816 122.820 -0.214 0.000 2.401 202 A HA 0.714 5.034 4.320 -0.000 0.000 0.259 202 A C 0.153 177.712 177.584 -0.041 0.000 1.103 202 A CA 0.126 52.126 52.037 -0.062 0.000 0.789 202 A CB 0.611 19.605 19.000 -0.010 0.000 1.035 202 A HN 1.853 nan 8.150 nan 0.000 0.491 203 V N 2.769 122.683 119.914 -0.000 0.000 2.808 203 V HA 0.265 4.385 4.120 -0.000 0.000 0.308 203 V C -0.694 175.414 176.094 0.023 0.000 1.099 203 V CA -1.072 61.230 62.300 0.004 0.000 0.920 203 V CB 2.096 33.918 31.823 -0.001 0.000 1.014 203 V HN 0.914 nan 8.190 nan 0.000 0.425 204 D N 2.181 122.595 120.400 0.023 0.000 2.390 204 D HA 0.278 4.918 4.640 -0.000 0.000 0.249 204 D C -0.134 176.176 176.300 0.017 0.000 1.144 204 D CA 0.146 54.162 54.000 0.027 0.000 0.880 204 D CB 2.157 42.974 40.800 0.029 0.000 1.182 204 D HN 0.287 nan 8.370 nan 0.000 0.451 205 V N 4.778 124.702 119.914 0.017 0.000 2.614 205 V HA 0.124 4.244 4.120 -0.000 0.000 0.291 205 V C -1.827 174.265 176.094 -0.004 0.000 1.049 205 V CA -1.261 61.042 62.300 0.005 0.000 1.038 205 V CB 0.717 32.545 31.823 0.008 0.000 0.980 205 V HN 0.432 nan 8.190 nan 0.000 0.481 206 P HA 0.131 nan 4.420 nan 0.000 0.268 206 P C 0.840 178.111 177.300 -0.047 0.000 1.205 206 P CA -0.200 62.884 63.100 -0.027 0.000 0.771 206 P CB 0.692 32.372 31.700 -0.034 0.000 0.858 207 E N 1.019 121.192 120.200 -0.046 0.000 2.077 207 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 207 E C 1.683 178.174 176.600 -0.181 0.000 0.989 207 E CA 1.560 57.914 56.400 -0.077 0.000 0.800 207 E CB -0.226 29.458 29.700 -0.028 0.000 0.746 207 E HN 0.422 nan 8.360 nan 0.000 0.452 208 S N 0.761 116.377 115.700 -0.141 0.000 2.356 208 S HA -0.181 4.289 4.470 -0.000 0.000 0.223 208 S C 1.982 176.471 174.600 -0.186 0.000 1.032 208 S CA 1.322 59.419 58.200 -0.172 0.000 1.005 208 S CB -0.254 62.884 63.200 -0.102 0.000 0.867 208 S HN 0.219 nan 8.310 nan 0.000 0.449 209 R N 1.015 121.437 120.500 -0.130 0.000 2.081 209 R HA 0.034 4.374 4.340 -0.000 0.000 0.235 209 R C 2.208 178.427 176.300 -0.134 0.000 1.131 209 R CA 1.243 57.277 56.100 -0.111 0.000 0.960 209 R CB -0.382 29.874 30.300 -0.074 0.000 0.856 209 R HN 0.376 nan 8.270 nan 0.000 0.436 210 I N 0.566 121.049 120.570 -0.144 0.000 2.226 210 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 210 I C 2.477 178.449 176.117 -0.242 0.000 1.100 210 I CA 1.283 62.509 61.300 -0.124 0.000 1.374 210 I CB -0.367 37.599 38.000 -0.056 0.000 1.057 210 I HN 0.336 nan 8.210 nan 0.000 0.413 211 A N 0.288 122.763 122.820 -0.575 0.000 1.902 211 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 211 A C 2.123 179.478 177.584 -0.382 0.000 1.181 211 A CA 1.675 53.084 52.037 -1.048 0.000 0.623 211 A CB -0.448 17.675 19.000 -1.462 0.000 0.818 211 A HN 0.302 nan 8.150 nan 0.000 0.443 212 E N 0.292 120.341 120.200 -0.252 0.000 2.077 212 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 212 E C 1.989 178.540 176.600 -0.083 0.000 0.989 212 E CA 1.170 57.492 56.400 -0.130 0.000 0.800 212 E CB -0.449 29.188 29.700 -0.106 0.000 0.746 212 E HN 0.686 nan 8.360 nan 0.000 0.452 213 L N -0.258 120.917 121.223 -0.080 0.000 2.046 213 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 213 L C 2.414 179.268 176.870 -0.027 0.000 1.077 213 L CA 1.269 56.081 54.840 -0.048 0.000 0.747 213 L CB -0.806 41.231 42.059 -0.036 0.000 0.896 213 L HN 0.084 nan 8.230 nan 0.000 0.432 214 A N 0.371 123.202 122.820 0.018 0.000 1.902 214 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 214 A C 2.481 180.089 177.584 0.039 0.000 1.181 214 A CA 1.454 53.544 52.037 0.089 0.000 0.623 214 A CB -0.496 18.700 19.000 0.327 0.000 0.818 214 A HN 0.311 nan 8.150 nan 0.000 0.443 215 R N -0.718 119.816 120.500 0.057 0.000 2.096 215 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 215 R C 2.477 178.760 176.300 -0.029 0.000 1.127 215 R CA 1.109 57.230 56.100 0.034 0.000 0.968 215 R CB -0.414 29.909 30.300 0.039 0.000 0.861 215 R HN 0.530 nan 8.270 nan 0.000 0.440 216 A N 1.225 124.018 122.820 -0.045 0.000 1.902 216 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 216 A C 2.108 179.634 177.584 -0.097 0.000 1.181 216 A CA 1.197 53.198 52.037 -0.060 0.000 0.623 216 A CB -0.454 18.514 19.000 -0.054 0.000 0.818 216 A HN 0.185 nan 8.150 nan 0.000 0.443 217 I N -0.236 120.247 120.570 -0.144 0.000 2.226 217 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 217 I C 1.901 177.818 176.117 -0.333 0.000 1.100 217 I CA 1.317 62.468 61.300 -0.249 0.000 1.374 217 I CB -0.344 37.452 38.000 -0.340 0.000 1.057 217 I HN 0.280 nan 8.210 nan 0.000 0.413 218 I N 0.316 120.694 120.570 -0.319 0.000 3.083 218 I HA -0.159 4.011 4.170 -0.000 0.000 0.273 218 I C 1.794 177.857 176.117 -0.090 0.000 1.297 218 I CA 0.934 62.102 61.300 -0.219 0.000 1.452 218 I CB -0.257 37.691 38.000 -0.086 0.000 1.078 218 I HN 0.258 nan 8.210 nan 0.000 0.484 219 E N -0.586 119.565 120.200 -0.082 0.000 2.514 219 E HA 0.069 4.419 4.350 -0.000 0.000 0.215 219 E C 1.900 178.474 176.600 -0.044 0.000 0.946 219 E CA 0.150 56.524 56.400 -0.043 0.000 1.038 219 E CB 0.519 30.200 29.700 -0.033 0.000 1.069 219 E HN 0.200 nan 8.360 nan 0.000 0.503 220 S N 1.492 117.151 115.700 -0.068 0.000 2.343 220 S HA -0.104 4.366 4.470 -0.000 0.000 0.219 220 S C 1.698 176.273 174.600 -0.041 0.000 1.033 220 S CA 1.124 59.290 58.200 -0.058 0.000 1.014 220 S CB 0.061 63.212 63.200 -0.082 0.000 0.915 220 S HN 0.186 nan 8.310 nan 0.000 0.435 221 R N 0.856 121.325 120.500 -0.051 0.000 2.391 221 R HA 0.331 4.671 4.340 -0.000 0.000 0.249 221 R C 0.424 176.726 176.300 0.004 0.000 0.957 221 R CA -0.198 55.894 56.100 -0.012 0.000 1.093 221 R CB 0.199 30.506 30.300 0.011 0.000 1.156 221 R HN 0.131 nan 8.270 nan 0.000 0.526 222 S N 0.000 115.697 115.700 -0.006 0.000 2.498 222 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 222 S CA 0.000 58.202 58.200 0.004 0.000 1.107 222 S CB 0.000 63.200 63.200 0.000 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517