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 1umd_1_D DATA FIRST_RESID 2 DATA SEQUENCE ALMTMVQALN RALDEEMAKD PRVVVLGEDV GKRGGVFLVT EGLLQKYGPD DATA SEQUENCE RVMDTPLSEA AIVGAALGMA AHGLRPVAEI QFADYIFPGF DQLVSQVAKL DATA SEQUENCE RYRSGGQFTA PLVVRMPSGG GVRGGHHHSQ SPEAHFVHTA GLKVVAVSTP DATA SEQUENCE YDAKGLLKAA IRDEDPVVFL EPKRLYRSVK EEVPEEDYTL PIGKAALRRE DATA SEQUENCE GKDLTLICYG TVMPEVLQAA AELAKAGVSA EVLDLRTLMP WDYEAVMNSV DATA SEQUENCE AKTGRVVLVS DAPRHASFVS EVAATIAEDL LDMLLAPPIR VTGFDTPYPY DATA SEQUENCE AQDKLYLPTV TRILNAAKRA LDY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.613 177.584 0.049 0.000 1.274 2 A CA 0.000 52.061 52.037 0.040 0.000 0.836 2 A CB 0.000 19.024 19.000 0.040 0.000 0.831 3 L N 1.732 122.980 121.223 0.042 0.000 2.349 3 L HA 0.758 5.098 4.340 0.000 0.000 0.275 3 L C 0.527 177.431 176.870 0.056 0.000 1.115 3 L CA 0.737 55.606 54.840 0.048 0.000 0.820 3 L CB 0.558 42.639 42.059 0.037 0.000 1.135 3 L HN 0.844 nan 8.230 nan 0.000 0.445 4 M N -0.030 119.612 119.600 0.069 0.000 2.622 4 M HA 0.677 5.158 4.480 0.000 0.000 0.276 4 M C -0.252 176.096 176.300 0.080 0.000 1.265 4 M CA -0.843 54.499 55.300 0.071 0.000 0.850 4 M CB 2.000 34.645 32.600 0.076 0.000 1.720 4 M HN 0.459 nan 8.290 nan 0.000 0.465 5 T N -1.717 112.882 114.554 0.076 0.000 2.788 5 T HA 0.323 4.673 4.350 0.000 0.000 0.280 5 T C 0.862 175.626 174.700 0.106 0.000 0.984 5 T CA -0.671 61.482 62.100 0.088 0.000 0.972 5 T CB 1.189 70.106 68.868 0.082 0.000 1.039 5 T HN 0.926 nan 8.240 nan 0.000 0.530 6 M N 0.492 120.172 119.600 0.132 0.000 2.159 6 M HA -0.083 4.397 4.480 0.000 0.000 0.263 6 M C 1.868 178.267 176.300 0.165 0.000 1.063 6 M CA 1.606 57.004 55.300 0.164 0.000 1.110 6 M CB -0.501 32.215 32.600 0.194 0.000 1.374 6 M HN 0.573 nan 8.290 nan 0.000 0.411 7 V N 0.973 120.967 119.914 0.133 0.000 2.287 7 V HA -0.319 3.801 4.120 0.000 0.000 0.248 7 V C 2.241 178.346 176.094 0.019 0.000 1.053 7 V CA 2.147 64.451 62.300 0.007 0.000 1.027 7 V CB -0.921 30.848 31.823 -0.090 0.000 0.646 7 V HN 0.596 nan 8.190 nan 0.000 0.447 8 Q N -0.368 119.456 119.800 0.040 0.000 2.124 8 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 8 Q C 2.408 178.437 176.000 0.047 0.000 0.977 8 Q CA 1.669 57.495 55.803 0.038 0.000 0.850 8 Q CB -0.398 28.368 28.738 0.046 0.000 0.901 8 Q HN 0.682 nan 8.270 nan 0.000 0.429 9 A N 0.859 123.722 122.820 0.071 0.000 1.898 9 A HA -0.134 4.186 4.320 0.000 0.000 0.216 9 A C 2.065 179.673 177.584 0.040 0.000 1.181 9 A CA 0.993 53.073 52.037 0.073 0.000 0.620 9 A CB -0.581 18.485 19.000 0.110 0.000 0.819 9 A HN 0.263 nan 8.150 nan 0.000 0.442 10 L N -0.155 121.101 121.223 0.056 0.000 2.056 10 L HA -0.196 4.144 4.340 0.000 0.000 0.207 10 L C 2.645 179.508 176.870 -0.013 0.000 1.078 10 L CA 1.533 56.392 54.840 0.031 0.000 0.749 10 L CB -0.632 41.479 42.059 0.087 0.000 0.901 10 L HN 0.573 nan 8.230 nan 0.000 0.433 11 N N 0.618 119.317 118.700 -0.002 0.000 2.120 11 N HA -0.255 4.485 4.740 0.000 0.000 0.188 11 N C 2.078 177.586 175.510 -0.003 0.000 1.024 11 N CA 1.450 54.496 53.050 -0.006 0.000 0.852 11 N CB 0.100 38.587 38.487 -0.000 0.000 1.003 11 N HN 0.126 nan 8.380 nan 0.000 0.424 12 R N 0.937 121.438 120.500 0.002 0.000 2.081 12 R HA 0.009 4.349 4.340 0.000 0.000 0.235 12 R C 2.222 178.501 176.300 -0.034 0.000 1.131 12 R CA 1.691 57.792 56.100 0.000 0.000 0.960 12 R CB -0.817 29.492 30.300 0.014 0.000 0.856 12 R HN 0.298 nan 8.270 nan 0.000 0.436 13 A N 0.399 123.179 122.820 -0.067 0.000 1.908 13 A HA -0.131 4.189 4.320 0.000 0.000 0.218 13 A C 2.241 179.754 177.584 -0.117 0.000 1.181 13 A CA 1.596 53.559 52.037 -0.123 0.000 0.627 13 A CB -0.666 18.240 19.000 -0.158 0.000 0.818 13 A HN 0.355 nan 8.150 nan 0.000 0.445 14 L N -0.720 120.444 121.223 -0.099 0.000 2.017 14 L HA -0.188 4.152 4.340 0.000 0.000 0.208 14 L C 2.519 179.341 176.870 -0.080 0.000 1.073 14 L CA 1.645 56.422 54.840 -0.104 0.000 0.745 14 L CB -0.623 41.387 42.059 -0.082 0.000 0.894 14 L HN 0.396 nan 8.230 nan 0.000 0.432 15 D N 0.296 120.694 120.400 -0.002 0.000 2.104 15 D HA -0.223 4.417 4.640 0.000 0.000 0.194 15 D C 2.032 178.366 176.300 0.056 0.000 0.994 15 D CA 1.522 55.583 54.000 0.100 0.000 0.830 15 D CB 0.106 40.973 40.800 0.112 0.000 0.959 15 D HN 0.332 nan 8.370 nan 0.000 0.452 16 E N -0.151 120.048 120.200 -0.001 0.000 2.058 16 E HA -0.170 4.180 4.350 0.000 0.000 0.194 16 E C 2.124 178.691 176.600 -0.055 0.000 0.997 16 E CA 0.922 57.310 56.400 -0.019 0.000 0.801 16 E CB 0.055 29.725 29.700 -0.050 0.000 0.746 16 E HN 0.293 nan 8.360 nan 0.000 0.450 17 E N 0.188 120.328 120.200 -0.100 0.000 2.106 17 E HA -0.129 4.221 4.350 0.000 0.000 0.192 17 E C 2.021 178.528 176.600 -0.156 0.000 0.984 17 E CA 0.918 57.245 56.400 -0.122 0.000 0.806 17 E CB -0.132 29.482 29.700 -0.143 0.000 0.750 17 E HN 0.376 nan 8.360 nan 0.000 0.458 18 M N 0.087 119.545 119.600 -0.236 0.000 2.229 18 M HA -0.057 4.423 4.480 0.000 0.000 0.264 18 M C 2.262 178.370 176.300 -0.320 0.000 1.063 18 M CA 1.292 56.331 55.300 -0.435 0.000 1.114 18 M CB -0.163 31.893 32.600 -0.905 0.000 1.387 18 M HN 0.035 nan 8.290 nan 0.000 0.420 19 A N 0.439 123.210 122.820 -0.083 0.000 1.968 19 A HA -0.108 4.212 4.320 0.000 0.000 0.217 19 A C 2.081 179.679 177.584 0.023 0.000 1.169 19 A CA 1.324 53.420 52.037 0.098 0.000 0.638 19 A CB -0.308 18.784 19.000 0.153 0.000 0.812 19 A HN 0.404 nan 8.150 nan 0.000 0.446 20 K N -1.033 119.353 120.400 -0.024 0.000 2.167 20 K HA -0.019 4.301 4.320 0.000 0.000 0.203 20 K C -0.289 176.288 176.600 -0.038 0.000 1.052 20 K CA 0.897 57.168 56.287 -0.027 0.000 0.956 20 K CB 0.175 32.652 32.500 -0.039 0.000 0.735 20 K HN 0.334 nan 8.250 nan 0.000 0.451 21 D N -0.488 119.873 120.400 -0.066 0.000 2.542 21 D HA 0.167 4.807 4.640 0.000 0.000 0.252 21 D C -2.365 173.885 176.300 -0.083 0.000 1.222 21 D CA -2.380 51.581 54.000 -0.065 0.000 0.895 21 D CB 1.951 42.708 40.800 -0.071 0.000 1.207 21 D HN -0.260 nan 8.370 nan 0.000 0.558 22 P HA -0.017 nan 4.420 nan 0.000 0.222 22 P C 0.999 178.263 177.300 -0.060 0.000 1.147 22 P CA 0.776 63.846 63.100 -0.051 0.000 0.790 22 P CB 0.333 32.023 31.700 -0.017 0.000 0.780 23 R N -0.917 119.550 120.500 -0.056 0.000 2.235 23 R HA 0.040 4.380 4.340 0.000 0.000 0.213 23 R C 0.294 176.553 176.300 -0.068 0.000 1.059 23 R CA 0.271 56.343 56.100 -0.048 0.000 0.997 23 R CB -0.518 29.759 30.300 -0.038 0.000 0.884 23 R HN 0.084 nan 8.270 nan 0.000 0.462 24 V N 3.131 122.983 119.914 -0.103 0.000 2.479 24 V HA 0.080 4.200 4.120 0.000 0.000 0.281 24 V C 0.273 176.282 176.094 -0.142 0.000 1.031 24 V CA -0.183 62.041 62.300 -0.127 0.000 1.038 24 V CB 0.878 32.603 31.823 -0.163 0.000 0.981 24 V HN 0.013 nan 8.190 nan 0.000 0.478 25 V N 3.789 123.639 119.914 -0.106 0.000 2.962 25 V HA 0.807 4.927 4.120 0.000 0.000 0.313 25 V C -0.597 175.449 176.094 -0.081 0.000 1.099 25 V CA -0.792 61.453 62.300 -0.091 0.000 0.971 25 V CB 2.109 33.899 31.823 -0.055 0.000 1.028 25 V HN 0.371 nan 8.190 nan 0.000 0.430 26 V N 4.677 124.551 119.914 -0.067 0.000 2.513 26 V HA 0.736 4.856 4.120 0.000 0.000 0.299 26 V C -0.226 175.850 176.094 -0.030 0.000 1.035 26 V CA -0.355 61.914 62.300 -0.052 0.000 0.889 26 V CB 1.345 33.139 31.823 -0.047 0.000 0.988 26 V HN 1.076 nan 8.190 nan 0.000 0.440 27 L N 2.875 124.083 121.223 -0.025 0.000 2.466 27 L HA 1.147 5.487 4.340 0.000 0.000 0.258 27 L C -0.322 176.545 176.870 -0.006 0.000 0.973 27 L CA -0.267 54.564 54.840 -0.014 0.000 0.826 27 L CB 2.320 44.370 42.059 -0.015 0.000 1.372 27 L HN 0.864 nan 8.230 nan 0.000 0.409 28 G N 0.997 109.798 108.800 0.001 0.000 2.341 28 G HA2 0.194 4.154 3.960 0.000 0.000 0.293 28 G HA3 0.194 4.154 3.960 0.000 0.000 0.293 28 G C -1.869 173.039 174.900 0.014 0.000 1.298 28 G CA -0.953 44.155 45.100 0.012 0.000 0.868 28 G HN 0.778 nan 8.290 nan 0.000 0.540 29 E N 1.305 121.519 120.200 0.025 0.000 2.257 29 E HA 0.362 4.713 4.350 0.000 0.000 0.278 29 E C -0.369 176.240 176.600 0.015 0.000 1.049 29 E CA 0.180 56.593 56.400 0.022 0.000 0.876 29 E CB 0.497 30.218 29.700 0.034 0.000 1.035 29 E HN 0.471 nan 8.360 nan 0.000 0.419 30 D N 1.675 122.079 120.400 0.005 0.000 2.945 30 D HA -0.174 4.467 4.640 0.000 0.000 0.225 30 D C 0.950 177.245 176.300 -0.007 0.000 1.158 30 D CA 0.946 54.944 54.000 -0.003 0.000 0.805 30 D CB -1.526 39.270 40.800 -0.008 0.000 1.098 30 D HN 0.388 nan 8.370 nan 0.000 0.426 31 V N -3.210 116.702 119.914 -0.002 0.000 3.235 31 V HA 0.264 4.384 4.120 0.000 0.000 0.259 31 V C 1.935 178.028 176.094 -0.002 0.000 1.133 31 V CA 1.552 63.850 62.300 -0.004 0.000 1.128 31 V CB 0.376 32.198 31.823 -0.001 0.000 0.757 31 V HN 0.221 nan 8.190 nan 0.000 0.469 32 G N 0.095 108.895 108.800 -0.000 0.000 2.620 32 G HA2 0.030 3.990 3.960 0.000 0.000 0.200 32 G HA3 0.030 3.990 3.960 0.000 0.000 0.200 32 G C 1.336 176.236 174.900 -0.000 0.000 1.710 32 G CA 0.487 45.589 45.100 0.003 0.000 0.919 32 G HN 0.200 nan 8.290 nan 0.000 0.455 33 K N 0.311 120.710 120.400 -0.003 0.000 2.059 33 K HA -0.075 4.246 4.320 0.000 0.000 0.212 33 K C 2.459 179.053 176.600 -0.010 0.000 1.050 33 K CA 1.133 57.417 56.287 -0.006 0.000 0.927 33 K CB -0.328 32.168 32.500 -0.006 0.000 0.714 33 K HN 0.183 nan 8.250 nan 0.000 0.447 34 R N -0.820 119.672 120.500 -0.013 0.000 2.189 34 R HA -0.085 4.255 4.340 0.000 0.000 0.218 34 R C 0.973 177.258 176.300 -0.024 0.000 1.074 34 R CA 0.989 57.077 56.100 -0.020 0.000 0.991 34 R CB -0.179 30.106 30.300 -0.025 0.000 0.883 34 R HN 0.543 nan 8.270 nan 0.000 0.457 35 G N 0.000 108.789 108.800 -0.018 0.000 2.143 35 G HA2 -0.236 3.724 3.960 0.000 0.000 0.248 35 G HA3 -0.236 3.724 3.960 0.000 0.000 0.248 35 G C 0.328 175.211 174.900 -0.029 0.000 0.991 35 G CA 0.518 45.607 45.100 -0.019 0.000 0.689 35 G HN 0.777 nan 8.290 nan 0.000 0.522 36 G N -2.642 106.138 108.800 -0.033 0.000 2.777 36 G HA2 0.181 4.141 3.960 0.000 0.000 0.686 36 G HA3 0.181 4.141 3.960 0.000 0.000 0.686 36 G C 0.933 175.779 174.900 -0.089 0.000 1.177 36 G CA 0.586 45.661 45.100 -0.042 0.000 0.775 36 G HN 1.825 nan 8.290 nan 0.000 0.613 37 V N -1.027 118.801 119.914 -0.143 0.000 3.078 37 V HA 0.239 4.359 4.120 0.000 0.000 0.265 37 V C 1.737 177.510 176.094 -0.535 0.000 1.122 37 V CA 2.147 64.260 62.300 -0.313 0.000 1.141 37 V CB -0.651 30.950 31.823 -0.371 0.000 0.735 37 V HN 0.866 nan 8.190 nan 0.000 0.498 38 F N -0.361 119.494 119.950 -0.158 0.000 2.724 38 F HA 0.606 5.133 4.527 0.000 0.000 0.310 38 F C 1.036 176.666 175.800 -0.284 0.000 1.107 38 F CA -0.841 57.003 58.000 -0.260 0.000 1.218 38 F CB 0.359 39.069 39.000 -0.483 0.000 1.042 38 F HN -0.087 nan 8.300 nan 0.000 0.540 39 L N -1.210 119.975 121.223 -0.064 0.000 4.429 39 L HA -0.334 4.006 4.340 0.000 0.000 0.422 39 L C 1.208 178.034 176.870 -0.073 0.000 1.149 39 L CA -0.143 54.660 54.840 -0.062 0.000 0.972 39 L CB -2.147 39.883 42.059 -0.048 0.000 2.059 39 L HN 0.022 nan 8.230 nan 0.000 0.870 40 V N -0.422 119.433 119.914 -0.099 0.000 2.490 40 V HA -0.212 3.908 4.120 0.000 0.000 0.250 40 V C 2.145 178.216 176.094 -0.039 0.000 1.061 40 V CA 2.688 64.934 62.300 -0.089 0.000 1.064 40 V CB -0.457 31.312 31.823 -0.089 0.000 0.670 40 V HN 0.765 nan 8.190 nan 0.000 0.461 41 T N -2.340 112.198 114.554 -0.027 0.000 3.186 41 T HA 0.164 4.514 4.350 0.000 0.000 0.257 41 T C 0.498 175.198 174.700 -0.000 0.000 1.029 41 T CA -0.249 61.845 62.100 -0.010 0.000 0.916 41 T CB -0.263 68.601 68.868 -0.007 0.000 1.041 41 T HN 0.562 nan 8.240 nan 0.000 0.562 42 E N 1.043 121.237 120.200 -0.010 0.000 2.529 42 E HA 0.282 4.632 4.350 0.000 0.000 0.259 42 E C 1.461 178.063 176.600 0.004 0.000 0.966 42 E CA 1.023 57.419 56.400 -0.007 0.000 0.937 42 E CB -0.493 29.198 29.700 -0.014 0.000 0.923 42 E HN 0.509 nan 8.360 nan 0.000 0.468 43 G N 3.936 112.737 108.800 0.002 0.000 2.245 43 G HA2 -0.328 3.632 3.960 0.000 0.000 0.264 43 G HA3 -0.328 3.632 3.960 0.000 0.000 0.264 43 G C 0.818 175.725 174.900 0.012 0.000 0.985 43 G CA 0.513 45.612 45.100 -0.002 0.000 0.625 43 G HN 0.554 nan 8.290 nan 0.000 0.536 44 L N -0.448 120.808 121.223 0.054 0.000 2.093 44 L HA 0.051 4.391 4.340 0.000 0.000 0.208 44 L C 2.760 179.712 176.870 0.138 0.000 1.085 44 L CA 1.518 56.446 54.840 0.146 0.000 0.755 44 L CB -0.466 41.683 42.059 0.150 0.000 0.904 44 L HN 0.366 nan 8.230 nan 0.000 0.435 45 L N 0.009 121.273 121.223 0.068 0.000 2.056 45 L HA -0.234 4.106 4.340 0.000 0.000 0.207 45 L C 2.585 179.466 176.870 0.019 0.000 1.078 45 L CA 1.752 56.623 54.840 0.052 0.000 0.749 45 L CB -0.754 41.320 42.059 0.025 0.000 0.901 45 L HN 0.278 nan 8.230 nan 0.000 0.433 46 Q N -0.378 119.417 119.800 -0.009 0.000 2.096 46 Q HA -0.299 4.042 4.340 0.000 0.000 0.204 46 Q C 2.303 178.251 176.000 -0.086 0.000 0.982 46 Q CA 2.262 58.042 55.803 -0.038 0.000 0.850 46 Q CB -0.129 28.585 28.738 -0.040 0.000 0.901 46 Q HN 0.625 nan 8.270 nan 0.000 0.422 47 K N -1.201 119.110 120.400 -0.148 0.000 2.137 47 K HA -0.100 4.220 4.320 0.000 0.000 0.202 47 K C 0.978 177.290 176.600 -0.479 0.000 1.052 47 K CA 0.925 56.998 56.287 -0.357 0.000 0.961 47 K CB 0.172 32.347 32.500 -0.541 0.000 0.741 47 K HN 0.231 nan 8.250 nan 0.000 0.452 48 Y N -0.321 119.970 120.300 -0.015 0.000 2.442 48 Y HA 0.308 4.858 4.550 0.000 0.000 0.250 48 Y C 0.695 176.587 175.900 -0.013 0.000 1.113 48 Y CA 0.279 58.370 58.100 -0.015 0.000 1.273 48 Y CB 1.259 39.708 38.460 -0.018 0.000 1.138 48 Y HN 0.236 nan 8.280 nan 0.000 0.522 49 G N 1.120 109.979 108.800 0.097 0.000 2.699 49 G HA2 -0.172 3.788 3.960 0.000 0.000 0.686 49 G HA3 -0.172 3.788 3.960 0.000 0.000 0.686 49 G C -1.991 172.941 174.900 0.054 0.000 1.301 49 G CA -0.497 44.638 45.100 0.057 0.000 0.816 49 G HN 0.000 nan 8.290 nan 0.000 0.595 50 P HA 0.009 nan 4.420 nan 0.000 0.225 50 P C 0.608 177.918 177.300 0.018 0.000 1.148 50 P CA 1.470 64.582 63.100 0.021 0.000 0.779 50 P CB 0.150 31.857 31.700 0.011 0.000 0.780 51 D N -0.936 119.477 120.400 0.023 0.000 2.340 51 D HA 0.030 4.670 4.640 0.000 0.000 0.220 51 D C 1.792 178.100 176.300 0.013 0.000 1.039 51 D CA 0.374 54.383 54.000 0.015 0.000 0.866 51 D CB 0.143 40.953 40.800 0.017 0.000 0.913 51 D HN 0.102 nan 8.370 nan 0.000 0.523 52 R N -0.607 119.907 120.500 0.025 0.000 2.412 52 R HA 0.234 4.574 4.340 0.000 0.000 0.212 52 R C -0.168 176.130 176.300 -0.004 0.000 0.878 52 R CA 0.227 56.330 56.100 0.004 0.000 1.022 52 R CB 1.519 31.839 30.300 0.033 0.000 1.265 52 R HN -0.079 nan 8.270 nan 0.000 0.620 53 V N 3.610 123.537 119.914 0.021 0.000 2.419 53 V HA 0.427 4.547 4.120 0.000 0.000 0.287 53 V C -0.363 175.737 176.094 0.010 0.000 1.017 53 V CA -0.668 61.641 62.300 0.015 0.000 0.844 53 V CB 1.554 33.400 31.823 0.040 0.000 1.011 53 V HN 0.128 nan 8.190 nan 0.000 0.429 54 M N 1.541 121.141 119.600 0.000 0.000 2.259 54 M HA 0.723 5.203 4.480 0.000 0.000 0.304 54 M C -1.272 175.028 176.300 -0.001 0.000 1.019 54 M CA -0.611 54.689 55.300 -0.000 0.000 0.922 54 M CB 2.060 34.658 32.600 -0.003 0.000 1.600 54 M HN 0.265 nan 8.290 nan 0.000 0.433 55 D N 3.662 124.062 120.400 0.000 0.000 2.389 55 D HA 0.308 4.948 4.640 0.000 0.000 0.247 55 D C 0.102 176.402 176.300 -0.000 0.000 1.128 55 D CA 0.659 54.659 54.000 0.000 0.000 0.884 55 D CB 1.628 42.428 40.800 -0.001 0.000 1.194 55 D HN 0.805 nan 8.370 nan 0.000 0.441 56 T N -0.768 113.787 114.554 0.002 0.000 2.949 56 T HA 0.691 5.041 4.350 0.000 0.000 0.287 56 T C -2.452 172.250 174.700 0.002 0.000 1.034 56 T CA -1.842 60.259 62.100 0.001 0.000 1.018 56 T CB 1.448 70.318 68.868 0.004 0.000 1.135 56 T HN -0.039 nan 8.240 nan 0.000 0.532 57 P HA 0.235 nan 4.420 nan 0.000 0.274 57 P C -0.492 176.810 177.300 0.003 0.000 1.260 57 P CA -0.707 62.393 63.100 0.000 0.000 0.793 57 P CB 0.345 32.045 31.700 -0.000 0.000 1.048 58 L N 1.142 122.364 121.223 -0.001 0.000 2.384 58 L HA 0.280 4.620 4.340 0.000 0.000 0.258 58 L C -0.218 176.654 176.870 0.003 0.000 1.266 58 L CA 0.344 55.182 54.840 -0.003 0.000 1.162 58 L CB -0.845 41.204 42.059 -0.017 0.000 1.375 58 L HN 0.251 nan 8.230 nan 0.000 0.420 59 S N 1.210 116.920 115.700 0.015 0.000 2.706 59 S HA 0.249 4.719 4.470 0.000 0.000 0.270 59 S C 0.397 175.021 174.600 0.041 0.000 1.163 59 S CA -0.671 57.545 58.200 0.027 0.000 1.042 59 S CB 1.325 64.537 63.200 0.021 0.000 1.079 59 S HN 0.594 nan 8.310 nan 0.000 0.474 60 E N 3.011 123.249 120.200 0.063 0.000 2.208 60 E HA 0.113 4.463 4.350 0.000 0.000 0.193 60 E C 2.077 178.716 176.600 0.065 0.000 0.988 60 E CA 1.401 57.847 56.400 0.077 0.000 0.828 60 E CB -0.127 29.645 29.700 0.120 0.000 0.763 60 E HN 0.711 nan 8.360 nan 0.000 0.478 61 A N 0.940 123.799 122.820 0.065 0.000 1.898 61 A HA -0.025 4.295 4.320 0.000 0.000 0.216 61 A C 2.345 179.946 177.584 0.029 0.000 1.181 61 A CA 1.659 53.728 52.037 0.054 0.000 0.620 61 A CB -0.733 18.302 19.000 0.057 0.000 0.819 61 A HN 0.287 nan 8.150 nan 0.000 0.442 62 A N -0.058 122.777 122.820 0.025 0.000 1.898 62 A HA -0.041 4.279 4.320 0.000 0.000 0.216 62 A C 2.119 179.707 177.584 0.007 0.000 1.181 62 A CA 1.458 53.501 52.037 0.011 0.000 0.620 62 A CB -0.562 18.444 19.000 0.009 0.000 0.819 62 A HN 0.493 nan 8.150 nan 0.000 0.442 63 I N -0.555 120.023 120.570 0.013 0.000 2.133 63 I HA -0.203 3.967 4.170 0.000 0.000 0.238 63 I C 2.375 178.491 176.117 -0.002 0.000 1.074 63 I CA 1.276 62.581 61.300 0.008 0.000 1.342 63 I CB -0.436 37.575 38.000 0.018 0.000 1.053 63 I HN 0.149 nan 8.210 nan 0.000 0.404 64 V N 1.053 120.968 119.914 0.001 0.000 2.295 64 V HA -0.205 3.915 4.120 0.000 0.000 0.246 64 V C 2.564 178.646 176.094 -0.020 0.000 1.049 64 V CA 2.222 64.513 62.300 -0.015 0.000 1.024 64 V CB -1.459 30.354 31.823 -0.016 0.000 0.648 64 V HN 0.588 nan 8.190 nan 0.000 0.447 65 G N -0.547 108.247 108.800 -0.011 0.000 2.402 65 G HA2 -0.155 3.805 3.960 0.000 0.000 0.216 65 G HA3 -0.155 3.805 3.960 0.000 0.000 0.216 65 G C 1.759 176.647 174.900 -0.021 0.000 1.162 65 G CA 0.982 46.072 45.100 -0.016 0.000 0.777 65 G HN 0.600 nan 8.290 nan 0.000 0.539 66 A N 1.217 124.027 122.820 -0.017 0.000 1.898 66 A HA 0.296 4.616 4.320 0.000 0.000 0.216 66 A C 2.813 180.385 177.584 -0.021 0.000 1.181 66 A CA 2.135 54.159 52.037 -0.021 0.000 0.620 66 A CB -0.780 18.209 19.000 -0.018 0.000 0.819 66 A HN 0.761 nan 8.150 nan 0.000 0.442 67 A N -0.218 122.589 122.820 -0.020 0.000 1.908 67 A HA -0.105 4.215 4.320 0.000 0.000 0.218 67 A C 2.158 179.730 177.584 -0.019 0.000 1.181 67 A CA 1.613 53.636 52.037 -0.022 0.000 0.627 67 A CB -0.576 18.407 19.000 -0.028 0.000 0.818 67 A HN 0.523 nan 8.150 nan 0.000 0.445 68 L N -0.233 120.976 121.223 -0.023 0.000 2.017 68 L HA -0.132 4.208 4.340 0.000 0.000 0.208 68 L C 2.387 179.249 176.870 -0.013 0.000 1.073 68 L CA 2.480 57.308 54.840 -0.020 0.000 0.745 68 L CB -1.545 40.497 42.059 -0.029 0.000 0.894 68 L HN 0.411 nan 8.230 nan 0.000 0.432 69 G N -0.340 108.448 108.800 -0.020 0.000 2.418 69 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 69 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 69 G C 1.586 176.498 174.900 0.019 0.000 1.158 69 G CA 0.864 45.953 45.100 -0.017 0.000 0.771 69 G HN 0.362 nan 8.290 nan 0.000 0.545 70 M N 0.817 120.423 119.600 0.011 0.000 2.117 70 M HA 0.006 4.486 4.480 0.000 0.000 0.262 70 M C 3.039 179.377 176.300 0.062 0.000 1.065 70 M CA 1.469 56.790 55.300 0.035 0.000 1.114 70 M CB -0.223 32.381 32.600 0.007 0.000 1.361 70 M HN 0.301 nan 8.290 nan 0.000 0.408 71 A N 0.272 123.111 122.820 0.032 0.000 1.930 71 A HA -0.000 4.320 4.320 0.000 0.000 0.217 71 A C 2.351 179.967 177.584 0.053 0.000 1.175 71 A CA 1.788 53.842 52.037 0.028 0.000 0.627 71 A CB -0.861 18.143 19.000 0.007 0.000 0.815 71 A HN 0.494 nan 8.150 nan 0.000 0.443 72 A N -1.580 121.282 122.820 0.070 0.000 1.969 72 A HA -0.151 4.169 4.320 0.000 0.000 0.218 72 A C 2.125 179.796 177.584 0.145 0.000 1.169 72 A CA 1.629 53.733 52.037 0.112 0.000 0.635 72 A CB -0.749 18.296 19.000 0.075 0.000 0.810 72 A HN 0.759 nan 8.150 nan 0.000 0.445 73 H N -1.318 117.774 119.070 0.038 0.000 2.329 73 H HA 0.122 4.678 4.556 0.000 0.000 0.306 73 H C 1.472 176.817 175.328 0.028 0.000 1.062 73 H CA 1.861 57.932 56.048 0.038 0.000 1.364 73 H CB 0.312 30.083 29.762 0.014 0.000 1.409 73 H HN 0.437 nan 8.280 nan 0.000 0.519 74 G N 0.132 108.958 108.800 0.043 0.000 4.660 74 G HA2 0.143 4.103 3.960 0.000 0.000 0.217 74 G HA3 0.143 4.103 3.960 0.000 0.000 0.217 74 G C -0.346 174.569 174.900 0.024 0.000 0.646 74 G CA -0.318 44.761 45.100 -0.034 0.000 0.852 74 G HN 0.179 nan 8.290 nan 0.000 0.640 75 L N -0.010 121.242 121.223 0.047 0.000 2.298 75 L HA 0.719 5.059 4.340 0.000 0.000 0.268 75 L C 0.158 177.023 176.870 -0.008 0.000 1.010 75 L CA -1.351 53.499 54.840 0.016 0.000 0.812 75 L CB 1.699 43.770 42.059 0.021 0.000 1.331 75 L HN -0.115 nan 8.230 nan 0.000 0.450 76 R N 1.604 122.086 120.500 -0.031 0.000 2.564 76 R HA 0.289 4.629 4.340 0.000 0.000 0.282 76 R C -2.623 173.642 176.300 -0.059 0.000 1.573 76 R CA -1.533 54.539 56.100 -0.046 0.000 1.588 76 R CB 0.853 31.118 30.300 -0.059 0.000 1.154 76 R HN 0.277 nan 8.270 nan 0.000 0.606 77 P HA 0.095 nan 4.420 nan 0.000 0.275 77 P C -0.228 177.031 177.300 -0.067 0.000 1.227 77 P CA -0.231 62.837 63.100 -0.053 0.000 0.781 77 P CB 1.707 33.385 31.700 -0.037 0.000 0.906 78 V N 3.086 122.955 119.914 -0.075 0.000 2.284 78 V HA 0.430 4.550 4.120 0.000 0.000 0.274 78 V C 0.611 176.668 176.094 -0.061 0.000 1.023 78 V CA -0.709 61.539 62.300 -0.086 0.000 0.808 78 V CB 0.695 32.450 31.823 -0.113 0.000 1.035 78 V HN 0.715 nan 8.190 nan 0.000 0.445 79 A N 3.845 126.636 122.820 -0.049 0.000 2.316 79 A HA 0.711 5.031 4.320 0.000 0.000 0.284 79 A C -0.051 177.523 177.584 -0.017 0.000 1.115 79 A CA -0.392 51.627 52.037 -0.029 0.000 0.812 79 A CB 0.767 19.751 19.000 -0.027 0.000 1.064 79 A HN 0.784 nan 8.150 nan 0.000 0.489 80 E N 1.801 122.001 120.200 0.001 0.000 2.187 80 E HA 0.487 4.837 4.350 0.000 0.000 0.268 80 E C -1.368 175.257 176.600 0.042 0.000 0.896 80 E CA -0.628 55.784 56.400 0.021 0.000 0.766 80 E CB 0.907 30.621 29.700 0.023 0.000 1.142 80 E HN 0.492 nan 8.360 nan 0.000 0.408 81 I N 4.614 125.220 120.570 0.059 0.000 2.339 81 I HA 0.059 4.229 4.170 0.000 0.000 0.290 81 I C 1.340 177.537 176.117 0.132 0.000 0.994 81 I CA 0.004 61.367 61.300 0.106 0.000 1.191 81 I CB 1.355 39.414 38.000 0.098 0.000 1.343 81 I HN 0.857 nan 8.210 nan 0.000 0.458 82 Q N 4.244 124.159 119.800 0.192 0.000 2.173 82 Q HA -0.118 4.222 4.340 0.000 0.000 0.208 82 Q C -0.658 175.332 176.000 -0.017 0.000 0.989 82 Q CA 1.973 57.875 55.803 0.164 0.000 0.872 82 Q CB 0.271 29.204 28.738 0.325 0.000 0.909 82 Q HN 0.523 nan 8.270 nan 0.000 0.420 83 F N -3.354 116.768 119.950 0.288 0.000 2.596 83 F HA 0.394 4.922 4.527 0.000 0.000 0.311 83 F C 0.425 176.228 175.800 0.005 0.000 1.116 83 F CA -0.383 57.686 58.000 0.115 0.000 0.957 83 F CB 1.170 40.165 39.000 -0.009 0.000 1.250 83 F HN -0.170 nan 8.300 nan 0.000 0.444 84 A N 1.083 123.978 122.820 0.124 0.000 1.986 84 A HA -0.215 4.105 4.320 0.000 0.000 0.220 84 A C 1.529 179.068 177.584 -0.075 0.000 1.171 84 A CA 2.415 54.489 52.037 0.062 0.000 0.640 84 A CB -0.762 18.286 19.000 0.079 0.000 0.811 84 A HN 0.871 nan 8.150 nan 0.000 0.451 85 D N -1.544 118.773 120.400 -0.137 0.000 2.263 85 D HA -0.139 4.501 4.640 0.000 0.000 0.208 85 D C 0.561 176.738 176.300 -0.205 0.000 0.971 85 D CA 1.093 54.944 54.000 -0.248 0.000 0.867 85 D CB -0.305 40.251 40.800 -0.407 0.000 0.929 85 D HN 0.662 nan 8.370 nan 0.000 0.492 86 Y N -0.228 120.161 120.300 0.148 0.000 2.571 86 Y HA 0.273 4.823 4.550 0.000 0.000 0.275 86 Y C 1.442 177.361 175.900 0.031 0.000 1.179 86 Y CA -0.978 57.210 58.100 0.147 0.000 1.242 86 Y CB -0.300 38.292 38.460 0.220 0.000 1.126 86 Y HN -0.054 nan 8.280 nan 0.000 0.524 87 I N -0.678 119.846 120.570 -0.077 0.000 2.546 87 I HA -0.178 3.992 4.170 0.000 0.000 0.255 87 I C 1.621 177.786 176.117 0.081 0.000 1.163 87 I CA 1.168 62.454 61.300 -0.023 0.000 1.457 87 I CB -0.395 37.601 38.000 -0.007 0.000 1.092 87 I HN 0.018 nan 8.210 nan 0.000 0.434 88 F N 1.460 121.583 119.950 0.289 0.000 2.154 88 F HA -0.101 4.426 4.527 0.000 0.000 0.301 88 F C -0.217 175.712 175.800 0.215 0.000 1.087 88 F CA 1.242 59.362 58.000 0.200 0.000 1.274 88 F CB -2.743 36.282 39.000 0.042 0.000 1.009 88 F HN 0.196 nan 8.300 nan 0.000 0.485 89 P HA -0.035 nan 4.420 nan 0.000 0.225 89 P C 1.300 178.725 177.300 0.209 0.000 1.148 89 P CA 1.578 64.820 63.100 0.236 0.000 0.779 89 P CB -0.110 31.699 31.700 0.181 0.000 0.780 90 G N -2.587 106.348 108.800 0.224 0.000 3.690 90 G HA2 -0.019 3.941 3.960 0.000 0.000 0.283 90 G HA3 -0.019 3.941 3.960 0.000 0.000 0.283 90 G C 0.663 175.685 174.900 0.203 0.000 1.057 90 G CA -0.259 44.941 45.100 0.167 0.000 0.821 90 G HN 0.063 nan 8.290 nan 0.000 0.526 91 F N 1.159 121.194 119.950 0.142 0.000 2.134 91 F HA -0.053 4.474 4.527 0.000 0.000 0.299 91 F C 2.088 177.961 175.800 0.123 0.000 1.097 91 F CA 1.785 59.884 58.000 0.166 0.000 1.264 91 F CB 0.200 39.344 39.000 0.240 0.000 1.001 91 F HN 0.286 nan 8.300 nan 0.000 0.479 92 D N -0.885 119.632 120.400 0.195 0.000 2.144 92 D HA -0.173 4.467 4.640 0.000 0.000 0.200 92 D C 2.113 178.413 176.300 0.000 0.000 0.978 92 D CA 1.011 55.061 54.000 0.084 0.000 0.833 92 D CB -0.038 40.828 40.800 0.110 0.000 0.961 92 D HN 0.161 nan 8.370 nan 0.000 0.470 93 Q N -0.201 119.607 119.800 0.013 0.000 2.096 93 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 93 Q C 2.253 178.214 176.000 -0.064 0.000 0.982 93 Q CA 0.685 56.479 55.803 -0.015 0.000 0.850 93 Q CB -0.588 28.150 28.738 0.001 0.000 0.901 93 Q HN 0.362 nan 8.270 nan 0.000 0.422 94 L N 0.344 121.499 121.223 -0.113 0.000 2.005 94 L HA -0.132 4.208 4.340 0.000 0.000 0.207 94 L C 2.286 179.030 176.870 -0.209 0.000 1.072 94 L CA 1.647 56.378 54.840 -0.182 0.000 0.744 94 L CB -0.584 41.324 42.059 -0.252 0.000 0.895 94 L HN 0.162 nan 8.230 nan 0.000 0.433 95 V N -4.953 114.782 119.914 -0.299 0.000 2.725 95 V HA 0.037 4.157 4.120 0.000 0.000 0.247 95 V C 2.012 178.050 176.094 -0.093 0.000 1.058 95 V CA 1.522 63.690 62.300 -0.220 0.000 1.080 95 V CB -0.267 31.372 31.823 -0.308 0.000 0.713 95 V HN 0.374 nan 8.190 nan 0.000 0.465 96 S N -0.747 114.915 115.700 -0.063 0.000 2.456 96 S HA 0.099 4.569 4.470 0.000 0.000 0.224 96 S C 1.917 176.511 174.600 -0.011 0.000 1.035 96 S CA 0.584 58.776 58.200 -0.014 0.000 0.940 96 S CB 0.057 63.263 63.200 0.010 0.000 0.799 96 S HN 0.582 nan 8.310 nan 0.000 0.508 97 Q N 0.467 120.252 119.800 -0.026 0.000 2.389 97 Q HA 0.211 4.551 4.340 0.000 0.000 0.201 97 Q C 2.409 178.396 176.000 -0.023 0.000 0.956 97 Q CA 0.741 56.531 55.803 -0.022 0.000 0.871 97 Q CB -0.711 28.010 28.738 -0.027 0.000 0.990 97 Q HN 0.329 nan 8.270 nan 0.000 0.554 98 V N 1.795 121.685 119.914 -0.040 0.000 2.237 98 V HA -0.246 3.874 4.120 0.000 0.000 0.245 98 V C 2.433 178.510 176.094 -0.028 0.000 1.046 98 V CA 2.170 64.446 62.300 -0.040 0.000 1.007 98 V CB -1.229 30.554 31.823 -0.067 0.000 0.638 98 V HN 0.358 nan 8.190 nan 0.000 0.445 99 A N -0.266 122.527 122.820 -0.045 0.000 1.940 99 A HA -0.237 4.083 4.320 0.000 0.000 0.219 99 A C 2.146 179.728 177.584 -0.003 0.000 1.176 99 A CA 2.074 54.091 52.037 -0.034 0.000 0.631 99 A CB -0.385 18.584 19.000 -0.053 0.000 0.814 99 A HN 0.618 nan 8.150 nan 0.000 0.446 100 K N -0.967 119.443 120.400 0.016 0.000 2.374 100 K HA 0.237 4.557 4.320 0.000 0.000 0.196 100 K C 1.404 178.069 176.600 0.108 0.000 1.023 100 K CA -0.092 56.238 56.287 0.071 0.000 1.103 100 K CB 0.090 32.633 32.500 0.072 0.000 0.848 100 K HN 0.325 nan 8.250 nan 0.000 0.528 101 L N 2.044 123.312 121.223 0.074 0.000 1.989 101 L HA -0.194 4.146 4.340 0.000 0.000 0.211 101 L C 2.353 179.304 176.870 0.134 0.000 1.071 101 L CA 1.865 56.760 54.840 0.091 0.000 0.749 101 L CB -0.376 41.724 42.059 0.068 0.000 0.890 101 L HN 0.101 nan 8.230 nan 0.000 0.431 102 R N -2.132 118.443 120.500 0.125 0.000 2.073 102 R HA -0.253 4.087 4.340 0.000 0.000 0.234 102 R C 2.416 178.801 176.300 0.142 0.000 1.134 102 R CA 1.995 58.168 56.100 0.121 0.000 0.952 102 R CB -0.665 29.693 30.300 0.096 0.000 0.850 102 R HN 0.485 nan 8.270 nan 0.000 0.433 103 Y N 1.757 122.073 120.300 0.027 0.000 2.089 103 Y HA -0.260 4.290 4.550 0.000 0.000 0.282 103 Y C 2.515 178.432 175.900 0.028 0.000 1.139 103 Y CA 2.421 60.533 58.100 0.020 0.000 1.123 103 Y CB -0.289 38.178 38.460 0.012 0.000 0.980 103 Y HN 0.121 nan 8.280 nan 0.000 0.493 104 R N -0.147 120.433 120.500 0.133 0.000 2.193 104 R HA -0.080 4.260 4.340 0.000 0.000 0.229 104 R C 1.673 177.983 176.300 0.016 0.000 1.110 104 R CA 1.573 57.697 56.100 0.041 0.000 0.988 104 R CB -0.864 29.492 30.300 0.094 0.000 0.871 104 R HN 0.384 nan 8.270 nan 0.000 0.458 105 S N -0.791 114.946 115.700 0.063 0.000 2.577 105 S HA 0.233 4.703 4.470 0.000 0.000 0.219 105 S C 1.215 175.818 174.600 0.005 0.000 0.962 105 S CA -0.072 58.189 58.200 0.102 0.000 0.921 105 S CB 0.513 63.886 63.200 0.287 0.000 0.789 105 S HN 0.627 nan 8.310 nan 0.000 0.497 106 G N 0.826 109.589 108.800 -0.062 0.000 2.225 106 G HA2 0.026 3.986 3.960 0.000 0.000 0.267 106 G HA3 0.026 3.986 3.960 0.000 0.000 0.267 106 G C 1.087 175.946 174.900 -0.068 0.000 1.024 106 G CA 0.337 45.380 45.100 -0.096 0.000 0.784 106 G HN 1.890 nan 8.290 nan 0.000 0.507 107 G N -1.648 107.131 108.800 -0.035 0.000 2.176 107 G HA2 -0.320 3.640 3.960 0.000 0.000 0.253 107 G HA3 -0.320 3.640 3.960 0.000 0.000 0.253 107 G C 1.027 175.873 174.900 -0.091 0.000 0.979 107 G CA 1.273 46.352 45.100 -0.035 0.000 0.641 107 G HN 0.901 nan 8.290 nan 0.000 0.530 108 Q N -1.293 118.414 119.800 -0.154 0.000 2.167 108 Q HA 0.189 4.529 4.340 0.000 0.000 0.202 108 Q C 0.299 175.946 176.000 -0.589 0.000 0.970 108 Q CA 0.901 56.466 55.803 -0.396 0.000 0.855 108 Q CB 0.154 28.574 28.738 -0.530 0.000 0.911 108 Q HN 0.572 nan 8.270 nan 0.000 0.438 109 F N 0.086 120.031 119.950 -0.008 0.000 2.532 109 F HA 0.332 4.859 4.527 0.000 0.000 0.321 109 F C 0.300 176.099 175.800 -0.001 0.000 1.089 109 F CA -0.928 57.069 58.000 -0.004 0.000 0.926 109 F CB 1.913 40.914 39.000 0.002 0.000 1.168 109 F HN -0.226 nan 8.300 nan 0.000 0.459 110 T N -0.883 113.775 114.554 0.174 0.000 2.916 110 T HA 0.834 5.184 4.350 0.000 0.000 0.292 110 T C -0.733 174.013 174.700 0.078 0.000 1.064 110 T CA -1.002 61.154 62.100 0.094 0.000 1.011 110 T CB 1.929 70.823 68.868 0.043 0.000 1.152 110 T HN 0.797 nan 8.240 nan 0.000 0.510 111 A N 2.553 125.399 122.820 0.044 0.000 3.105 111 A HA 0.560 4.880 4.320 0.000 0.000 0.336 111 A C -2.514 175.071 177.584 0.001 0.000 1.042 111 A CA -1.587 50.463 52.037 0.022 0.000 0.851 111 A CB 0.241 19.248 19.000 0.011 0.000 1.068 111 A HN 0.672 nan 8.150 nan 0.000 0.477 112 P HA 0.294 nan 4.420 nan 0.000 0.241 112 P C -0.810 176.472 177.300 -0.029 0.000 1.760 112 P CA 0.168 63.257 63.100 -0.018 0.000 1.081 112 P CB -0.350 31.340 31.700 -0.018 0.000 1.975 113 L N 0.772 121.974 121.223 -0.035 0.000 2.350 113 L HA 0.810 5.150 4.340 0.000 0.000 0.260 113 L C -0.947 175.888 176.870 -0.059 0.000 1.015 113 L CA -1.236 53.576 54.840 -0.047 0.000 0.821 113 L CB 1.768 43.802 42.059 -0.041 0.000 1.370 113 L HN -0.212 nan 8.230 nan 0.000 0.416 114 V N 1.566 121.437 119.914 -0.071 0.000 2.604 114 V HA 0.664 4.784 4.120 0.000 0.000 0.305 114 V C -0.608 175.445 176.094 -0.068 0.000 1.043 114 V CA -0.583 61.670 62.300 -0.078 0.000 0.888 114 V CB 2.052 33.800 31.823 -0.124 0.000 0.995 114 V HN 0.627 nan 8.190 nan 0.000 0.429 115 V N 5.735 125.615 119.914 -0.058 0.000 2.304 115 V HA 0.472 4.592 4.120 0.000 0.000 0.278 115 V C 0.158 176.250 176.094 -0.004 0.000 1.018 115 V CA -0.760 61.506 62.300 -0.057 0.000 0.814 115 V CB 1.122 32.876 31.823 -0.115 0.000 1.021 115 V HN 0.960 nan 8.190 nan 0.000 0.440 116 R N 4.954 125.472 120.500 0.030 0.000 2.536 116 R HA 0.951 5.291 4.340 0.000 0.000 0.279 116 R C -0.558 175.793 176.300 0.085 0.000 1.001 116 R CA -0.751 55.423 56.100 0.123 0.000 1.027 116 R CB 1.574 31.960 30.300 0.143 0.000 1.096 116 R HN 0.708 nan 8.270 nan 0.000 0.502 117 M N -1.130 118.528 119.600 0.097 0.000 2.373 117 M HA 0.449 4.929 4.480 0.000 0.000 0.290 117 M C -3.064 173.237 176.300 0.001 0.000 1.143 117 M CA -2.509 52.823 55.300 0.052 0.000 0.949 117 M CB 2.642 35.276 32.600 0.057 0.000 1.756 117 M HN 0.253 nan 8.290 nan 0.000 0.494 118 P HA 0.437 nan 4.420 nan 0.000 0.275 118 P C -0.909 176.303 177.300 -0.147 0.000 1.228 118 P CA -0.058 62.902 63.100 -0.233 0.000 0.786 118 P CB 1.292 32.750 31.700 -0.403 0.000 0.927 119 S N 0.428 116.017 115.700 -0.185 0.000 2.752 119 S HA 0.851 5.321 4.470 0.000 0.000 0.284 119 S C -0.242 174.292 174.600 -0.110 0.000 1.189 119 S CA -0.215 57.937 58.200 -0.081 0.000 0.835 119 S CB 0.928 64.111 63.200 -0.029 0.000 1.192 119 S HN 0.868 nan 8.310 nan 0.000 0.506 120 G N -0.822 107.937 108.800 -0.068 0.000 2.758 120 G HA2 0.401 4.361 3.960 0.000 0.000 0.686 120 G HA3 0.401 4.361 3.960 0.000 0.000 0.686 120 G C 0.215 175.032 174.900 -0.138 0.000 1.389 120 G CA -0.099 44.959 45.100 -0.070 0.000 0.845 120 G HN 1.649 nan 8.290 nan 0.000 0.572 121 G N -1.247 107.488 108.800 -0.109 0.000 2.630 121 G HA2 0.733 4.693 3.960 0.000 0.000 0.223 121 G HA3 0.733 4.693 3.960 0.000 0.000 0.223 121 G C 1.570 176.460 174.900 -0.016 0.000 1.434 121 G CA 1.039 45.998 45.100 -0.235 0.000 1.057 121 G HN 2.652 nan 8.290 nan 0.000 0.570 122 G N -2.548 106.310 108.800 0.095 0.000 2.148 122 G HA2 -0.066 3.894 3.960 0.000 0.000 0.254 122 G HA3 -0.066 3.894 3.960 0.000 0.000 0.254 122 G C 0.714 175.653 174.900 0.065 0.000 0.981 122 G CA 1.143 46.298 45.100 0.093 0.000 0.670 122 G HN 1.976 nan 8.290 nan 0.000 0.528 123 V N -3.924 116.023 119.914 0.055 0.000 3.252 123 V HA 0.550 4.670 4.120 0.000 0.000 0.320 123 V C 1.085 177.260 176.094 0.135 0.000 1.459 123 V CA 0.671 63.029 62.300 0.097 0.000 1.095 123 V CB -0.276 31.620 31.823 0.121 0.000 0.997 123 V HN 0.621 nan 8.190 nan 0.000 0.469 124 R N 0.325 120.898 120.500 0.121 0.000 3.525 124 R HA -0.156 4.184 4.340 0.000 0.000 0.276 124 R C 1.216 177.714 176.300 0.331 0.000 1.116 124 R CA 0.679 56.892 56.100 0.188 0.000 0.745 124 R CB -2.032 28.377 30.300 0.182 0.000 1.185 124 R HN 0.786 nan 8.270 nan 0.000 0.454 125 G N 0.075 108.988 108.800 0.189 0.000 2.985 125 G HA2 0.361 4.321 3.960 0.000 0.000 0.209 125 G HA3 0.361 4.321 3.960 0.000 0.000 0.209 125 G C 1.019 175.986 174.900 0.112 0.000 1.165 125 G CA 0.646 45.852 45.100 0.177 0.000 0.776 125 G HN 0.774 nan 8.290 nan 0.000 0.541 126 G N 0.147 109.087 108.800 0.233 0.000 2.569 126 G HA2 -0.342 3.618 3.960 0.000 0.000 0.259 126 G HA3 -0.342 3.618 3.960 0.000 0.000 0.259 126 G C 0.694 175.751 174.900 0.262 0.000 1.263 126 G CA 0.402 45.657 45.100 0.259 0.000 0.928 126 G HN 0.316 nan 8.290 nan 0.000 0.572 127 H N -0.154 118.960 119.070 0.074 0.000 2.387 127 H HA 0.027 4.583 4.556 0.000 0.000 0.299 127 H C 2.023 177.247 175.328 -0.173 0.000 1.090 127 H CA 2.124 58.187 56.048 0.025 0.000 1.332 127 H CB -0.189 29.659 29.762 0.143 0.000 1.386 127 H HN 0.615 nan 8.280 nan 0.000 0.516 128 H N -1.577 117.504 119.070 0.019 0.000 2.475 128 H HA 0.263 4.819 4.556 0.000 0.000 0.276 128 H C 0.058 175.274 175.328 -0.186 0.000 1.126 128 H CA -0.013 55.967 56.048 -0.113 0.000 1.023 128 H CB 0.246 29.982 29.762 -0.043 0.000 1.669 128 H HN 0.466 nan 8.280 nan 0.000 0.573 129 H N -1.293 117.650 119.070 -0.212 0.000 2.777 129 H HA 0.271 4.827 4.556 0.000 0.000 0.244 129 H C 0.298 175.546 175.328 -0.133 0.000 1.185 129 H CA 0.024 55.912 56.048 -0.266 0.000 0.945 129 H CB 1.135 30.718 29.762 -0.299 0.000 1.994 129 H HN 0.148 nan 8.280 nan 0.000 0.638 130 S N -0.432 115.178 115.700 -0.150 0.000 2.615 130 S HA 0.024 4.494 4.470 0.000 0.000 0.277 130 S C 0.504 174.913 174.600 -0.319 0.000 1.068 130 S CA -0.391 57.549 58.200 -0.434 0.000 1.315 130 S CB 1.110 63.576 63.200 -1.225 0.000 1.193 130 S HN 0.285 nan 8.310 nan 0.000 0.656 131 Q N 1.716 121.426 119.800 -0.150 0.000 2.428 131 Q HA 0.274 4.614 4.340 0.000 0.000 0.276 131 Q C -0.652 175.358 176.000 0.018 0.000 1.059 131 Q CA 0.484 56.271 55.803 -0.026 0.000 0.923 131 Q CB 0.344 29.079 28.738 -0.004 0.000 1.283 131 Q HN 0.102 nan 8.270 nan 0.000 0.447 132 S N 2.633 118.373 115.700 0.067 0.000 2.395 132 S HA 0.213 4.683 4.470 0.000 0.000 0.207 132 S C -2.077 172.556 174.600 0.054 0.000 1.454 132 S CA -0.870 57.372 58.200 0.069 0.000 1.211 132 S CB 1.041 64.295 63.200 0.090 0.000 1.093 132 S HN 0.502 nan 8.310 nan 0.000 0.472 133 P HA 0.065 nan 4.420 nan 0.000 0.256 133 P C 1.133 178.160 177.300 -0.455 0.000 1.384 133 P CA -0.039 63.024 63.100 -0.062 0.000 0.879 133 P CB 0.244 31.953 31.700 0.016 0.000 1.403 134 E N 0.886 120.933 120.200 -0.255 0.000 2.171 134 E HA -0.226 4.124 4.350 0.000 0.000 0.197 134 E C 1.701 178.171 176.600 -0.216 0.000 0.997 134 E CA 1.665 57.932 56.400 -0.222 0.000 0.810 134 E CB -1.276 28.399 29.700 -0.042 0.000 0.738 134 E HN 0.218 nan 8.360 nan 0.000 0.467 135 A N 2.217 124.938 122.820 -0.166 0.000 1.908 135 A HA -0.225 4.095 4.320 0.000 0.000 0.218 135 A C 2.087 179.629 177.584 -0.069 0.000 1.181 135 A CA 1.675 53.656 52.037 -0.094 0.000 0.627 135 A CB -0.955 17.950 19.000 -0.159 0.000 0.818 135 A HN 0.335 nan 8.150 nan 0.000 0.445 136 H N -1.313 117.699 119.070 -0.098 0.000 2.387 136 H HA -0.140 4.416 4.556 0.000 0.000 0.299 136 H C 1.833 177.319 175.328 0.264 0.000 1.099 136 H CA 1.834 57.943 56.048 0.102 0.000 1.315 136 H CB -0.353 29.483 29.762 0.123 0.000 1.380 136 H HN 0.605 nan 8.280 nan 0.000 0.513 137 F N -0.239 119.911 119.950 0.333 0.000 2.219 137 F HA -0.044 4.483 4.527 0.000 0.000 0.294 137 F C 2.679 178.550 175.800 0.120 0.000 1.086 137 F CA 0.132 58.237 58.000 0.176 0.000 1.330 137 F CB -1.215 37.843 39.000 0.096 0.000 1.047 137 F HN -0.126 nan 8.300 nan 0.000 0.495 138 V N -0.117 119.953 119.914 0.259 0.000 2.407 138 V HA -0.303 3.817 4.120 0.000 0.000 0.248 138 V C 2.329 178.564 176.094 0.234 0.000 1.055 138 V CA 2.241 64.655 62.300 0.189 0.000 1.049 138 V CB -0.937 30.974 31.823 0.145 0.000 0.662 138 V HN 0.380 nan 8.190 nan 0.000 0.455 139 H N 0.288 119.452 119.070 0.156 0.000 2.524 139 H HA -0.009 4.548 4.556 0.000 0.000 0.282 139 H C 0.806 176.214 175.328 0.133 0.000 1.016 139 H CA 0.987 57.119 56.048 0.141 0.000 1.270 139 H CB -0.164 29.683 29.762 0.141 0.000 1.394 139 H HN 0.387 nan 8.280 nan 0.000 0.568 140 T N 1.960 116.584 114.554 0.115 0.000 2.762 140 T HA 0.530 4.880 4.350 0.000 0.000 0.303 140 T C -0.067 174.626 174.700 -0.011 0.000 0.977 140 T CA -0.037 62.078 62.100 0.025 0.000 0.961 140 T CB 0.585 69.504 68.868 0.085 0.000 0.944 140 T HN 0.486 nan 8.240 nan 0.000 0.481 141 A N 2.446 125.219 122.820 -0.079 0.000 2.540 141 A HA 0.519 4.839 4.320 0.000 0.000 0.239 141 A C 1.558 179.093 177.584 -0.082 0.000 1.061 141 A CA 0.451 52.434 52.037 -0.091 0.000 0.758 141 A CB -0.541 18.360 19.000 -0.165 0.000 0.991 141 A HN 1.466 nan 8.150 nan 0.000 0.502 142 G N 0.813 109.578 108.800 -0.058 0.000 2.201 142 G HA2 -0.145 3.815 3.960 0.000 0.000 0.212 142 G HA3 -0.145 3.815 3.960 0.000 0.000 0.212 142 G C -0.106 174.781 174.900 -0.022 0.000 0.994 142 G CA 0.081 45.157 45.100 -0.040 0.000 0.644 142 G HN 0.886 nan 8.290 nan 0.000 0.508 143 L N 1.059 122.275 121.223 -0.013 0.000 2.333 143 L HA 0.555 4.895 4.340 0.000 0.000 0.280 143 L C 0.368 177.239 176.870 0.001 0.000 1.004 143 L CA -0.911 53.920 54.840 -0.016 0.000 0.820 143 L CB 1.809 43.858 42.059 -0.018 0.000 1.247 143 L HN -0.039 nan 8.230 nan 0.000 0.416 144 K N 2.131 122.526 120.400 -0.009 0.000 2.144 144 K HA 0.629 4.949 4.320 0.000 0.000 0.270 144 K C -1.001 175.594 176.600 -0.009 0.000 1.005 144 K CA -0.560 55.727 56.287 -0.000 0.000 0.932 144 K CB 2.047 34.549 32.500 0.003 0.000 1.021 144 K HN 0.258 nan 8.250 nan 0.000 0.462 145 V N 2.742 122.644 119.914 -0.020 0.000 2.577 145 V HA 0.369 4.489 4.120 0.000 0.000 0.303 145 V C -0.748 175.285 176.094 -0.100 0.000 1.042 145 V CA -0.946 61.328 62.300 -0.044 0.000 0.872 145 V CB 1.867 33.669 31.823 -0.035 0.000 0.998 145 V HN 0.434 nan 8.190 nan 0.000 0.423 146 V N 3.046 122.897 119.914 -0.105 0.000 2.709 146 V HA 0.900 5.020 4.120 0.000 0.000 0.308 146 V C -0.079 175.815 176.094 -0.333 0.000 1.062 146 V CA -0.509 61.684 62.300 -0.179 0.000 0.901 146 V CB 2.055 33.836 31.823 -0.071 0.000 1.003 146 V HN 1.042 nan 8.190 nan 0.000 0.425 147 A N 4.176 126.812 122.820 -0.307 0.000 2.357 147 A HA 0.840 5.160 4.320 0.000 0.000 0.295 147 A C -0.567 176.889 177.584 -0.214 0.000 1.121 147 A CA -0.551 51.325 52.037 -0.269 0.000 0.742 147 A CB 1.466 20.421 19.000 -0.075 0.000 1.181 147 A HN 1.291 nan 8.150 nan 0.000 0.454 148 V N 1.112 120.838 119.914 -0.313 0.000 2.997 148 V HA 0.864 4.985 4.120 0.000 0.000 0.311 148 V C 0.650 176.695 176.094 -0.081 0.000 1.066 148 V CA 0.276 62.477 62.300 -0.165 0.000 1.039 148 V CB 1.535 33.260 31.823 -0.163 0.000 1.081 148 V HN 1.353 nan 8.190 nan 0.000 0.467 149 S N -0.588 115.103 115.700 -0.015 0.000 2.817 149 S HA 0.291 4.761 4.470 0.000 0.000 0.262 149 S C 0.473 175.089 174.600 0.027 0.000 1.051 149 S CA 0.378 58.575 58.200 -0.006 0.000 1.185 149 S CB -0.144 63.060 63.200 0.007 0.000 1.152 149 S HN 1.613 nan 8.310 nan 0.000 0.653 150 T N -1.473 113.118 114.554 0.063 0.000 2.903 150 T HA 0.647 4.997 4.350 0.000 0.000 0.299 150 T C -2.832 171.949 174.700 0.135 0.000 1.093 150 T CA -1.646 60.514 62.100 0.100 0.000 1.002 150 T CB 1.688 70.635 68.868 0.131 0.000 1.127 150 T HN -0.265 nan 8.240 nan 0.000 0.488 151 P HA -0.073 nan 4.420 nan 0.000 0.215 151 P C 1.040 178.474 177.300 0.223 0.000 1.153 151 P CA 0.733 63.934 63.100 0.168 0.000 0.853 151 P CB -0.147 31.645 31.700 0.153 0.000 0.788 152 Y N 1.079 121.456 120.300 0.129 0.000 2.128 152 Y HA -0.230 4.320 4.550 0.000 0.000 0.284 152 Y C 1.839 177.879 175.900 0.234 0.000 1.154 152 Y CA 1.784 59.994 58.100 0.182 0.000 1.149 152 Y CB -0.887 37.631 38.460 0.096 0.000 0.976 152 Y HN -0.074 nan 8.280 nan 0.000 0.505 153 D N -0.076 120.421 120.400 0.161 0.000 2.144 153 D HA -0.139 4.501 4.640 0.000 0.000 0.200 153 D C 2.311 178.665 176.300 0.091 0.000 0.978 153 D CA 1.272 55.318 54.000 0.076 0.000 0.833 153 D CB -0.549 40.320 40.800 0.116 0.000 0.961 153 D HN 0.473 nan 8.370 nan 0.000 0.470 154 A N 1.586 124.486 122.820 0.134 0.000 1.873 154 A HA -0.268 4.052 4.320 0.000 0.000 0.218 154 A C 2.127 179.793 177.584 0.137 0.000 1.193 154 A CA 2.200 54.363 52.037 0.211 0.000 0.629 154 A CB -0.573 18.541 19.000 0.190 0.000 0.826 154 A HN 0.214 nan 8.150 nan 0.000 0.447 155 K N -0.898 119.520 120.400 0.030 0.000 2.001 155 K HA -0.068 4.252 4.320 0.000 0.000 0.208 155 K C 2.093 178.523 176.600 -0.283 0.000 1.048 155 K CA 1.508 57.724 56.287 -0.118 0.000 0.932 155 K CB -0.662 31.768 32.500 -0.116 0.000 0.715 155 K HN 0.342 nan 8.250 nan 0.000 0.437 156 G N 1.328 109.929 108.800 -0.332 0.000 2.440 156 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 156 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 156 G C 1.494 176.304 174.900 -0.150 0.000 1.154 156 G CA 0.871 45.754 45.100 -0.361 0.000 0.767 156 G HN 0.251 nan 8.290 nan 0.000 0.552 157 L N -0.491 120.726 121.223 -0.011 0.000 2.179 157 L HA 0.138 4.478 4.340 0.000 0.000 0.208 157 L C 2.569 179.470 176.870 0.051 0.000 1.096 157 L CA 0.036 54.936 54.840 0.100 0.000 0.779 157 L CB -0.224 41.977 42.059 0.236 0.000 0.922 157 L HN 0.198 nan 8.230 nan 0.000 0.443 158 L N 0.127 121.282 121.223 -0.113 0.000 2.093 158 L HA -0.162 4.178 4.340 0.000 0.000 0.208 158 L C 2.380 179.047 176.870 -0.338 0.000 1.085 158 L CA 1.779 56.282 54.840 -0.563 0.000 0.755 158 L CB -0.467 41.203 42.059 -0.647 0.000 0.904 158 L HN 0.072 nan 8.230 nan 0.000 0.435 159 K N -0.560 119.693 120.400 -0.245 0.000 2.057 159 K HA -0.065 4.255 4.320 0.000 0.000 0.206 159 K C 2.105 178.611 176.600 -0.157 0.000 1.050 159 K CA 1.276 57.437 56.287 -0.210 0.000 0.935 159 K CB -0.372 31.983 32.500 -0.241 0.000 0.715 159 K HN 0.452 nan 8.250 nan 0.000 0.439 160 A N 1.519 124.265 122.820 -0.123 0.000 1.902 160 A HA -0.120 4.201 4.320 0.000 0.000 0.217 160 A C 2.371 179.915 177.584 -0.067 0.000 1.181 160 A CA 1.828 53.822 52.037 -0.071 0.000 0.623 160 A CB -0.706 18.276 19.000 -0.029 0.000 0.818 160 A HN 0.330 nan 8.150 nan 0.000 0.443 161 A N 0.036 122.806 122.820 -0.084 0.000 1.902 161 A HA -0.098 4.222 4.320 0.000 0.000 0.217 161 A C 2.097 179.617 177.584 -0.107 0.000 1.181 161 A CA 1.549 53.537 52.037 -0.081 0.000 0.623 161 A CB -0.630 18.299 19.000 -0.119 0.000 0.818 161 A HN 0.499 nan 8.150 nan 0.000 0.443 162 I N -0.985 119.495 120.570 -0.149 0.000 2.361 162 I HA -0.248 3.922 4.170 0.000 0.000 0.251 162 I C 2.619 178.679 176.117 -0.096 0.000 1.133 162 I CA 1.259 62.479 61.300 -0.133 0.000 1.413 162 I CB -0.261 37.644 38.000 -0.158 0.000 1.073 162 I HN 0.297 nan 8.210 nan 0.000 0.424 163 R N -0.061 120.388 120.500 -0.086 0.000 2.200 163 R HA -0.001 4.339 4.340 0.000 0.000 0.208 163 R C 0.675 176.947 176.300 -0.048 0.000 1.033 163 R CA 0.157 56.219 56.100 -0.064 0.000 1.000 163 R CB -0.150 30.114 30.300 -0.060 0.000 0.906 163 R HN 0.230 nan 8.270 nan 0.000 0.462 164 D N 1.199 121.572 120.400 -0.045 0.000 2.389 164 D HA -0.043 4.597 4.640 0.000 0.000 0.247 164 D C 0.626 176.908 176.300 -0.030 0.000 1.128 164 D CA 0.266 54.248 54.000 -0.031 0.000 0.884 164 D CB 1.121 41.907 40.800 -0.023 0.000 1.194 164 D HN -0.004 nan 8.370 nan 0.000 0.441 165 E N 1.833 122.020 120.200 -0.021 0.000 2.299 165 E HA -0.022 4.328 4.350 0.000 0.000 0.193 165 E C -0.086 176.507 176.600 -0.011 0.000 0.998 165 E CA 0.494 56.883 56.400 -0.017 0.000 0.851 165 E CB 0.193 29.885 29.700 -0.013 0.000 0.795 165 E HN 0.522 nan 8.360 nan 0.000 0.492 166 D N 2.071 122.465 120.400 -0.010 0.000 2.304 166 D HA 0.168 4.808 4.640 0.000 0.000 0.247 166 D C -2.331 173.959 176.300 -0.016 0.000 1.089 166 D CA -1.670 52.325 54.000 -0.007 0.000 0.910 166 D CB 0.894 41.692 40.800 -0.004 0.000 1.199 166 D HN -0.118 nan 8.370 nan 0.000 0.426 167 P HA 0.036 nan 4.420 nan 0.000 0.268 167 P C -0.616 176.662 177.300 -0.036 0.000 1.204 167 P CA -0.102 62.977 63.100 -0.034 0.000 0.768 167 P CB 0.677 32.352 31.700 -0.041 0.000 0.842 168 V N 4.534 124.424 119.914 -0.040 0.000 2.531 168 V HA 0.234 4.354 4.120 0.000 0.000 0.301 168 V C -0.068 176.007 176.094 -0.032 0.000 1.034 168 V CA -0.741 61.547 62.300 -0.019 0.000 0.865 168 V CB 2.376 34.212 31.823 0.021 0.000 0.995 168 V HN 0.192 nan 8.190 nan 0.000 0.424 169 V N 5.318 125.192 119.914 -0.066 0.000 2.383 169 V HA 0.402 4.522 4.120 0.000 0.000 0.275 169 V C -0.576 175.532 176.094 0.024 0.000 1.036 169 V CA -0.305 61.917 62.300 -0.131 0.000 0.889 169 V CB 1.211 32.795 31.823 -0.400 0.000 0.985 169 V HN 0.704 nan 8.190 nan 0.000 0.459 170 F N 6.488 126.376 119.950 -0.102 0.000 2.375 170 F HA 0.656 5.183 4.527 0.000 0.000 0.361 170 F C -0.520 175.259 175.800 -0.036 0.000 1.117 170 F CA -0.665 57.300 58.000 -0.059 0.000 1.037 170 F CB 1.084 40.050 39.000 -0.055 0.000 1.192 170 F HN 0.286 nan 8.300 nan 0.000 0.452 171 L N 5.592 126.657 121.223 -0.263 0.000 2.275 171 L HA 0.392 4.732 4.340 0.000 0.000 0.288 171 L C -0.561 176.130 176.870 -0.300 0.000 1.046 171 L CA -0.127 54.609 54.840 -0.172 0.000 0.805 171 L CB 1.479 43.497 42.059 -0.069 0.000 1.193 171 L HN 0.502 nan 8.230 nan 0.000 0.426 172 E N 4.705 124.783 120.200 -0.203 0.000 2.149 172 E HA 0.298 4.649 4.350 0.000 0.000 0.255 172 E C -2.407 173.916 176.600 -0.462 0.000 0.888 172 E CA -1.960 54.267 56.400 -0.287 0.000 0.742 172 E CB 1.054 30.675 29.700 -0.130 0.000 1.164 172 E HN 0.298 nan 8.360 nan 0.000 0.422 173 P HA -0.110 nan 4.420 nan 0.000 0.260 173 P C 0.427 177.366 177.300 -0.602 0.000 1.207 173 P CA 0.198 63.081 63.100 -0.362 0.000 0.780 173 P CB 0.404 31.973 31.700 -0.219 0.000 0.789 174 K N 6.136 126.141 120.400 -0.659 0.000 2.152 174 K HA -0.214 4.106 4.320 0.000 0.000 0.206 174 K C 1.531 177.910 176.600 -0.367 0.000 1.048 174 K CA 1.229 57.026 56.287 -0.816 0.000 0.933 174 K CB -0.281 31.865 32.500 -0.589 0.000 0.721 174 K HN 0.318 nan 8.250 nan 0.000 0.447 175 R N 1.206 121.583 120.500 -0.206 0.000 2.237 175 R HA -0.029 4.311 4.340 0.000 0.000 0.219 175 R C 1.607 177.870 176.300 -0.061 0.000 1.080 175 R CA 1.057 57.114 56.100 -0.072 0.000 0.995 175 R CB -0.414 29.861 30.300 -0.042 0.000 0.875 175 R HN 0.260 nan 8.270 nan 0.000 0.462 176 L N -0.283 120.856 121.223 -0.140 0.000 2.607 176 L HA 0.160 4.500 4.340 0.000 0.000 0.228 176 L C 1.187 178.057 176.870 -0.001 0.000 1.123 176 L CA -0.264 54.532 54.840 -0.073 0.000 0.890 176 L CB -0.172 41.829 42.059 -0.097 0.000 1.103 176 L HN -0.005 nan 8.230 nan 0.000 0.468 177 Y N 1.312 121.576 120.300 -0.059 0.000 2.207 177 Y HA -0.186 4.364 4.550 0.000 0.000 0.287 177 Y C 1.965 177.871 175.900 0.009 0.000 1.156 177 Y CA 1.235 59.308 58.100 -0.046 0.000 1.182 177 Y CB -0.078 38.325 38.460 -0.094 0.000 0.979 177 Y HN 0.125 nan 8.280 nan 0.000 0.521 178 R N -1.393 119.220 120.500 0.188 0.000 2.569 178 R HA 0.129 4.469 4.340 0.000 0.000 0.422 178 R C 1.604 177.958 176.300 0.091 0.000 0.980 178 R CA 0.691 56.866 56.100 0.125 0.000 1.164 178 R CB 0.199 30.570 30.300 0.118 0.000 1.520 178 R HN 0.174 nan 8.270 nan 0.000 0.567 179 S N -0.620 115.127 115.700 0.079 0.000 2.447 179 S HA 0.005 4.475 4.470 0.000 0.000 0.233 179 S C 0.842 175.471 174.600 0.048 0.000 1.006 179 S CA 0.337 58.570 58.200 0.055 0.000 0.957 179 S CB 0.308 63.530 63.200 0.037 0.000 0.773 179 S HN 0.093 nan 8.310 nan 0.000 0.507 180 V N 0.363 120.309 119.914 0.055 0.000 3.098 180 V HA 0.416 4.536 4.120 0.000 0.000 0.294 180 V C -2.044 174.084 176.094 0.056 0.000 1.351 180 V CA -1.059 61.270 62.300 0.048 0.000 0.999 180 V CB 2.273 34.120 31.823 0.041 0.000 1.104 180 V HN 0.298 nan 8.190 nan 0.000 0.438 181 K N 4.831 125.261 120.400 0.049 0.000 2.334 181 K HA 0.524 4.845 4.320 0.000 0.000 0.265 181 K C -0.568 176.061 176.600 0.048 0.000 1.039 181 K CA -0.354 55.964 56.287 0.053 0.000 0.920 181 K CB 1.898 34.425 32.500 0.045 0.000 1.160 181 K HN 0.749 nan 8.250 nan 0.000 0.451 182 E N 2.358 122.594 120.200 0.061 0.000 2.235 182 E HA 0.099 4.449 4.350 0.000 0.000 0.265 182 E C -0.941 175.697 176.600 0.062 0.000 0.940 182 E CA -0.807 55.626 56.400 0.054 0.000 0.819 182 E CB 1.335 31.075 29.700 0.066 0.000 1.206 182 E HN 0.372 nan 8.360 nan 0.000 0.409 183 E N 1.716 121.935 120.200 0.033 0.000 2.351 183 E HA 0.141 4.492 4.350 0.000 0.000 0.266 183 E C -1.545 175.107 176.600 0.088 0.000 1.031 183 E CA -0.014 56.405 56.400 0.032 0.000 0.911 183 E CB 0.692 30.378 29.700 -0.023 0.000 0.986 183 E HN 0.216 nan 8.360 nan 0.000 0.446 184 V N 8.038 128.035 119.914 0.139 0.000 2.419 184 V HA 0.321 4.441 4.120 0.000 0.000 0.287 184 V C -2.200 174.028 176.094 0.224 0.000 1.017 184 V CA -1.915 60.538 62.300 0.255 0.000 0.844 184 V CB 1.604 33.578 31.823 0.252 0.000 1.011 184 V HN 0.765 nan 8.190 nan 0.000 0.429 185 P HA 0.061 nan 4.420 nan 0.000 0.265 185 P C 0.574 178.028 177.300 0.257 0.000 1.187 185 P CA 0.213 63.425 63.100 0.186 0.000 0.766 185 P CB 0.992 32.753 31.700 0.102 0.000 0.820 186 E N 2.460 122.758 120.200 0.162 0.000 2.299 186 E HA -0.084 4.266 4.350 0.000 0.000 0.193 186 E C 0.248 176.927 176.600 0.132 0.000 0.998 186 E CA 0.398 56.876 56.400 0.130 0.000 0.851 186 E CB -0.274 29.476 29.700 0.083 0.000 0.795 186 E HN 0.579 nan 8.360 nan 0.000 0.492 187 E N 0.313 120.606 120.200 0.154 0.000 2.418 187 E HA -0.026 4.324 4.350 0.000 0.000 0.261 187 E C -0.540 176.172 176.600 0.187 0.000 1.070 187 E CA -0.181 56.304 56.400 0.141 0.000 0.931 187 E CB 0.413 30.189 29.700 0.127 0.000 0.954 187 E HN -0.067 nan 8.360 nan 0.000 0.439 188 D N 1.490 121.956 120.400 0.110 0.000 2.358 188 D HA 0.111 4.751 4.640 0.000 0.000 0.258 188 D C -1.358 175.021 176.300 0.131 0.000 1.223 188 D CA 0.264 54.299 54.000 0.057 0.000 0.886 188 D CB 0.078 40.890 40.800 0.019 0.000 1.120 188 D HN 0.429 nan 8.370 nan 0.000 0.482 189 Y N 0.387 120.682 120.300 -0.009 0.000 2.571 189 Y HA 0.646 5.196 4.550 0.000 0.000 0.341 189 Y C -0.938 174.932 175.900 -0.050 0.000 1.076 189 Y CA -1.095 56.997 58.100 -0.014 0.000 1.029 189 Y CB 0.920 39.385 38.460 0.009 0.000 1.308 189 Y HN 0.239 nan 8.280 nan 0.000 0.461 190 T N 0.837 115.419 114.554 0.047 0.000 2.887 190 T HA 0.825 5.175 4.350 0.000 0.000 0.292 190 T C -1.309 173.441 174.700 0.084 0.000 1.087 190 T CA -0.957 61.109 62.100 -0.057 0.000 1.009 190 T CB 1.869 70.708 68.868 -0.049 0.000 1.203 190 T HN 0.842 nan 8.240 nan 0.000 0.518 191 L N 1.288 122.528 121.223 0.029 0.000 2.354 191 L HA 0.619 4.959 4.340 0.000 0.000 0.264 191 L C -2.320 174.578 176.870 0.046 0.000 1.008 191 L CA -2.668 52.210 54.840 0.063 0.000 0.819 191 L CB 2.727 44.817 42.059 0.051 0.000 1.339 191 L HN 0.574 nan 8.230 nan 0.000 0.420 192 P HA 0.220 nan 4.420 nan 0.000 0.282 192 P C -0.642 176.686 177.300 0.046 0.000 1.262 192 P CA -0.047 63.080 63.100 0.045 0.000 0.773 192 P CB 0.836 32.565 31.700 0.048 0.000 0.879 193 I N 2.435 123.028 120.570 0.038 0.000 2.496 193 I HA 0.256 4.426 4.170 0.000 0.000 0.285 193 I C 1.523 177.662 176.117 0.036 0.000 1.080 193 I CA 0.796 62.120 61.300 0.040 0.000 1.404 193 I CB 0.338 38.359 38.000 0.035 0.000 1.403 193 I HN 0.739 nan 8.210 nan 0.000 0.539 194 G N 4.258 113.084 108.800 0.044 0.000 2.179 194 G HA2 -0.202 3.758 3.960 0.000 0.000 0.220 194 G HA3 -0.202 3.758 3.960 0.000 0.000 0.220 194 G C -0.121 174.817 174.900 0.064 0.000 0.990 194 G CA -0.495 44.634 45.100 0.049 0.000 0.646 194 G HN 0.480 nan 8.290 nan 0.000 0.517 195 K N 0.644 121.085 120.400 0.068 0.000 2.345 195 K HA 0.826 5.146 4.320 0.000 0.000 0.255 195 K C 0.453 177.107 176.600 0.090 0.000 0.934 195 K CA 0.376 56.709 56.287 0.076 0.000 0.801 195 K CB 1.713 34.252 32.500 0.065 0.000 1.137 195 K HN 0.632 nan 8.250 nan 0.000 0.424 196 A N 1.566 124.448 122.820 0.103 0.000 2.272 196 A HA 0.769 5.089 4.320 0.000 0.000 0.275 196 A C -0.649 176.990 177.584 0.091 0.000 1.096 196 A CA -0.222 51.880 52.037 0.108 0.000 0.822 196 A CB 0.524 19.599 19.000 0.125 0.000 1.088 196 A HN 0.681 nan 8.150 nan 0.000 0.495 197 A N 0.663 123.537 122.820 0.090 0.000 2.343 197 A HA 0.576 4.896 4.320 0.000 0.000 0.316 197 A C -0.614 177.011 177.584 0.068 0.000 1.104 197 A CA -0.501 51.585 52.037 0.083 0.000 0.768 197 A CB 0.823 19.881 19.000 0.097 0.000 1.213 197 A HN 0.942 nan 8.150 nan 0.000 0.456 198 L N 4.072 125.328 121.223 0.055 0.000 2.342 198 L HA 0.269 4.609 4.340 0.000 0.000 0.285 198 L C 0.789 177.679 176.870 0.033 0.000 1.095 198 L CA -0.005 54.859 54.840 0.040 0.000 0.843 198 L CB 0.418 42.496 42.059 0.032 0.000 1.201 198 L HN 0.831 nan 8.230 nan 0.000 0.445 199 R N 3.651 124.169 120.500 0.031 0.000 2.119 199 R HA 0.085 4.425 4.340 0.000 0.000 0.222 199 R C 0.486 176.794 176.300 0.012 0.000 1.088 199 R CA 0.531 56.645 56.100 0.023 0.000 0.984 199 R CB 0.100 30.414 30.300 0.024 0.000 0.884 199 R HN 0.557 nan 8.270 nan 0.000 0.447 200 R N 0.820 121.326 120.500 0.011 0.000 2.536 200 R HA 0.165 4.505 4.340 0.000 0.000 0.269 200 R C -1.363 174.940 176.300 0.005 0.000 1.113 200 R CA -0.294 55.809 56.100 0.005 0.000 0.948 200 R CB 1.641 31.942 30.300 0.002 0.000 1.237 200 R HN -0.060 nan 8.270 nan 0.000 0.441 201 E N 1.363 121.565 120.200 0.003 0.000 2.301 201 E HA 0.512 4.862 4.350 0.000 0.000 0.275 201 E C -0.250 176.351 176.600 0.001 0.000 1.030 201 E CA -0.299 56.103 56.400 0.003 0.000 0.852 201 E CB 1.768 31.470 29.700 0.003 0.000 1.060 201 E HN 0.734 nan 8.360 nan 0.000 0.401 202 G N 0.694 109.495 108.800 0.000 0.000 2.608 202 G HA2 0.318 4.278 3.960 0.000 0.000 0.291 202 G HA3 0.318 4.278 3.960 0.000 0.000 0.291 202 G C -0.520 174.379 174.900 -0.002 0.000 1.425 202 G CA -0.682 44.417 45.100 -0.001 0.000 0.787 202 G HN 0.514 nan 8.290 nan 0.000 0.484 203 K N -1.445 118.953 120.400 -0.002 0.000 2.517 203 K HA 0.283 4.603 4.320 0.000 0.000 0.210 203 K C -0.344 176.254 176.600 -0.003 0.000 1.166 203 K CA -0.173 56.113 56.287 -0.002 0.000 1.030 203 K CB 1.113 33.612 32.500 -0.001 0.000 0.974 203 K HN 0.230 nan 8.250 nan 0.000 0.585 204 D N 1.035 121.433 120.400 -0.004 0.000 2.338 204 D HA 0.174 4.814 4.640 0.000 0.000 0.208 204 D C 0.219 176.515 176.300 -0.007 0.000 0.997 204 D CA 0.366 54.364 54.000 -0.003 0.000 0.880 204 D CB 1.118 41.916 40.800 -0.002 0.000 0.980 204 D HN 0.146 nan 8.370 nan 0.000 0.509 205 L N 0.253 121.470 121.223 -0.010 0.000 2.545 205 L HA 0.261 4.601 4.340 0.000 0.000 0.258 205 L C -1.461 175.398 176.870 -0.018 0.000 0.942 205 L CA -0.236 54.594 54.840 -0.016 0.000 0.855 205 L CB 2.530 44.580 42.059 -0.016 0.000 1.374 205 L HN -0.284 nan 8.230 nan 0.000 0.411 206 T N 4.891 119.431 114.554 -0.024 0.000 2.771 206 T HA 0.531 4.881 4.350 0.000 0.000 0.281 206 T C -0.330 174.352 174.700 -0.030 0.000 0.982 206 T CA -0.259 61.828 62.100 -0.023 0.000 0.978 206 T CB 1.009 69.862 68.868 -0.026 0.000 0.930 206 T HN 0.324 nan 8.240 nan 0.000 0.447 207 L N 4.682 125.891 121.223 -0.023 0.000 2.301 207 L HA 0.516 4.857 4.340 0.000 0.000 0.278 207 L C -0.294 176.565 176.870 -0.019 0.000 1.022 207 L CA -0.614 54.208 54.840 -0.029 0.000 0.854 207 L CB 0.807 42.849 42.059 -0.027 0.000 1.226 207 L HN 0.518 nan 8.230 nan 0.000 0.429 208 I N 3.452 124.006 120.570 -0.027 0.000 2.342 208 I HA 0.381 4.551 4.170 0.000 0.000 0.291 208 I C 0.233 176.354 176.117 0.006 0.000 1.010 208 I CA -0.219 61.078 61.300 -0.004 0.000 1.308 208 I CB 0.860 38.839 38.000 -0.035 0.000 1.400 208 I HN 0.724 nan 8.210 nan 0.000 0.488 209 C N 4.596 123.934 119.300 0.063 0.000 3.272 209 C HA 0.854 5.314 4.460 0.000 0.000 0.363 209 C C -1.216 173.886 174.990 0.187 0.000 1.514 209 C CA -0.948 58.091 59.018 0.034 0.000 1.185 209 C CB 1.563 29.268 27.740 -0.058 0.000 1.716 209 C HN 0.875 nan 8.230 nan 0.000 0.440 210 Y N -1.913 118.388 120.300 0.002 0.000 2.765 210 Y HA 0.643 5.193 4.550 0.000 0.000 0.350 210 Y C 0.470 176.352 175.900 -0.030 0.000 1.196 210 Y CA 0.167 58.263 58.100 -0.007 0.000 1.119 210 Y CB -0.104 38.358 38.460 0.003 0.000 1.368 210 Y HN 2.554 nan 8.280 nan 0.000 0.463 211 G N 1.224 110.099 108.800 0.126 0.000 2.652 211 G HA2 -0.387 3.573 3.960 0.000 0.000 0.318 211 G HA3 -0.387 3.573 3.960 0.000 0.000 0.318 211 G C 0.918 175.762 174.900 -0.094 0.000 1.295 211 G CA 1.785 46.892 45.100 0.011 0.000 0.999 211 G HN 1.477 nan 8.290 nan 0.000 0.548 212 T N 0.852 115.336 114.554 -0.117 0.000 2.684 212 T HA -0.212 4.138 4.350 0.000 0.000 0.267 212 T C 2.533 177.171 174.700 -0.104 0.000 1.032 212 T CA 4.015 66.050 62.100 -0.108 0.000 1.155 212 T CB -0.767 68.050 68.868 -0.085 0.000 0.857 212 T HN 1.671 nan 8.240 nan 0.000 0.457 213 V N -1.176 118.646 119.914 -0.153 0.000 3.461 213 V HA 0.061 4.181 4.120 0.000 0.000 0.267 213 V C 2.106 178.141 176.094 -0.097 0.000 1.186 213 V CA 0.502 62.725 62.300 -0.129 0.000 1.154 213 V CB -0.900 30.817 31.823 -0.177 0.000 0.802 213 V HN 0.198 nan 8.190 nan 0.000 0.474 214 M N 0.948 120.497 119.600 -0.085 0.000 2.108 214 M HA -0.092 4.388 4.480 0.000 0.000 0.257 214 M C 0.254 176.533 176.300 -0.034 0.000 1.071 214 M CA 2.085 57.355 55.300 -0.049 0.000 1.093 214 M CB -2.741 29.843 32.600 -0.027 0.000 1.345 214 M HN 0.353 nan 8.290 nan 0.000 0.403 215 P HA -0.145 nan 4.420 nan 0.000 0.214 215 P C 1.284 178.571 177.300 -0.021 0.000 1.163 215 P CA 1.379 64.468 63.100 -0.019 0.000 0.883 215 P CB -0.049 31.642 31.700 -0.014 0.000 0.788 216 E N -0.873 119.309 120.200 -0.030 0.000 2.106 216 E HA -0.100 4.251 4.350 0.000 0.000 0.192 216 E C 2.012 178.590 176.600 -0.036 0.000 0.984 216 E CA 0.766 57.147 56.400 -0.032 0.000 0.806 216 E CB -1.252 28.424 29.700 -0.040 0.000 0.750 216 E HN -0.000 nan 8.360 nan 0.000 0.458 217 V N 0.754 120.641 119.914 -0.045 0.000 2.343 217 V HA -0.239 3.882 4.120 0.000 0.000 0.247 217 V C 2.209 178.286 176.094 -0.028 0.000 1.051 217 V CA 1.466 63.740 62.300 -0.043 0.000 1.036 217 V CB -0.474 31.318 31.823 -0.051 0.000 0.654 217 V HN 0.247 nan 8.190 nan 0.000 0.451 218 L N -0.402 120.808 121.223 -0.022 0.000 2.046 218 L HA -0.209 4.131 4.340 0.000 0.000 0.208 218 L C 2.638 179.501 176.870 -0.012 0.000 1.077 218 L CA 1.594 56.427 54.840 -0.013 0.000 0.747 218 L CB -0.541 41.513 42.059 -0.008 0.000 0.896 218 L HN 0.347 nan 8.230 nan 0.000 0.432 219 Q N 0.249 120.042 119.800 -0.013 0.000 2.167 219 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 219 Q C 2.154 178.146 176.000 -0.012 0.000 0.970 219 Q CA 1.777 57.574 55.803 -0.010 0.000 0.855 219 Q CB -0.191 28.542 28.738 -0.009 0.000 0.911 219 Q HN 0.417 nan 8.270 nan 0.000 0.438 220 A N 0.262 123.071 122.820 -0.017 0.000 1.902 220 A HA -0.050 4.270 4.320 0.000 0.000 0.217 220 A C 2.278 179.853 177.584 -0.016 0.000 1.181 220 A CA 1.842 53.867 52.037 -0.019 0.000 0.623 220 A CB -1.119 17.865 19.000 -0.027 0.000 0.818 220 A HN 0.497 nan 8.150 nan 0.000 0.443 221 A N -0.236 122.575 122.820 -0.015 0.000 1.933 221 A HA 0.185 4.505 4.320 0.000 0.000 0.218 221 A C 2.463 180.041 177.584 -0.009 0.000 1.175 221 A CA 1.955 53.985 52.037 -0.012 0.000 0.628 221 A CB -0.886 18.108 19.000 -0.011 0.000 0.814 221 A HN 1.015 nan 8.150 nan 0.000 0.444 222 A N -0.285 122.530 122.820 -0.008 0.000 1.898 222 A HA -0.123 4.197 4.320 0.000 0.000 0.216 222 A C 1.936 179.517 177.584 -0.006 0.000 1.181 222 A CA 1.610 53.644 52.037 -0.006 0.000 0.620 222 A CB -0.383 18.614 19.000 -0.005 0.000 0.819 222 A HN 0.447 nan 8.150 nan 0.000 0.442 223 E N 0.242 120.438 120.200 -0.007 0.000 2.077 223 E HA -0.144 4.206 4.350 0.000 0.000 0.193 223 E C 2.064 178.660 176.600 -0.006 0.000 0.989 223 E CA 0.962 57.358 56.400 -0.006 0.000 0.800 223 E CB -0.522 29.174 29.700 -0.008 0.000 0.746 223 E HN 0.676 nan 8.360 nan 0.000 0.452 224 L N 0.605 121.823 121.223 -0.007 0.000 2.046 224 L HA -0.160 4.180 4.340 0.000 0.000 0.208 224 L C 2.553 179.420 176.870 -0.005 0.000 1.077 224 L CA 1.150 55.986 54.840 -0.007 0.000 0.747 224 L CB -0.569 41.485 42.059 -0.008 0.000 0.896 224 L HN 0.063 nan 8.230 nan 0.000 0.432 225 A N 0.160 122.977 122.820 -0.005 0.000 1.978 225 A HA -0.231 4.089 4.320 0.000 0.000 0.220 225 A C 2.277 179.859 177.584 -0.003 0.000 1.170 225 A CA 1.683 53.718 52.037 -0.004 0.000 0.636 225 A CB -0.370 18.628 19.000 -0.004 0.000 0.810 225 A HN 0.362 nan 8.150 nan 0.000 0.448 226 K N -0.420 119.978 120.400 -0.003 0.000 2.209 226 K HA -0.025 4.295 4.320 0.000 0.000 0.204 226 K C 1.655 178.254 176.600 -0.003 0.000 1.048 226 K CA 1.068 57.353 56.287 -0.003 0.000 0.940 226 K CB -0.218 32.281 32.500 -0.003 0.000 0.729 226 K HN 0.435 nan 8.250 nan 0.000 0.451 227 A N 0.251 123.069 122.820 -0.003 0.000 2.337 227 A HA 0.301 4.621 4.320 0.000 0.000 0.227 227 A C 1.212 178.795 177.584 -0.002 0.000 1.259 227 A CA 0.497 52.533 52.037 -0.002 0.000 0.870 227 A CB -0.170 18.829 19.000 -0.003 0.000 0.927 227 A HN 0.368 nan 8.150 nan 0.000 0.497 228 G N -1.402 107.396 108.800 -0.002 0.000 2.143 228 G HA2 -0.202 3.758 3.960 0.000 0.000 0.249 228 G HA3 -0.202 3.758 3.960 0.000 0.000 0.249 228 G C 0.115 175.014 174.900 -0.002 0.000 0.981 228 G CA 0.227 45.326 45.100 -0.002 0.000 0.665 228 G HN 0.815 nan 8.290 nan 0.000 0.528 229 V N 1.928 121.840 119.914 -0.002 0.000 2.383 229 V HA 0.604 4.724 4.120 0.000 0.000 0.275 229 V C 0.788 176.880 176.094 -0.004 0.000 1.036 229 V CA 0.047 62.346 62.300 -0.003 0.000 0.889 229 V CB 1.616 33.437 31.823 -0.003 0.000 0.985 229 V HN 0.892 nan 8.190 nan 0.000 0.459 230 S N 4.344 120.042 115.700 -0.003 0.000 2.410 230 S HA 0.758 5.228 4.470 0.000 0.000 0.304 230 S C -0.079 174.518 174.600 -0.005 0.000 1.095 230 S CA -0.433 57.764 58.200 -0.004 0.000 1.089 230 S CB 1.254 64.452 63.200 -0.003 0.000 0.968 230 S HN 1.045 nan 8.310 nan 0.000 0.480 231 A N 2.718 125.535 122.820 -0.006 0.000 2.301 231 A HA 0.592 4.913 4.320 0.000 0.000 0.312 231 A C 0.043 177.623 177.584 -0.006 0.000 1.182 231 A CA -0.760 51.272 52.037 -0.008 0.000 0.826 231 A CB 0.534 19.527 19.000 -0.011 0.000 1.134 231 A HN 0.902 nan 8.150 nan 0.000 0.501 232 E N 2.121 122.318 120.200 -0.006 0.000 2.115 232 E HA 0.476 4.826 4.350 0.000 0.000 0.282 232 E C -1.288 175.312 176.600 -0.000 0.000 0.987 232 E CA -0.398 56.002 56.400 -0.001 0.000 0.797 232 E CB 0.977 30.677 29.700 -0.001 0.000 1.086 232 E HN 0.380 nan 8.360 nan 0.000 0.397 233 V N 6.164 126.080 119.914 0.004 0.000 2.350 233 V HA 0.268 4.388 4.120 0.000 0.000 0.276 233 V C -0.463 175.644 176.094 0.021 0.000 1.028 233 V CA -0.727 61.577 62.300 0.007 0.000 0.860 233 V CB 1.043 32.869 31.823 0.005 0.000 0.990 233 V HN 0.590 nan 8.190 nan 0.000 0.453 234 L N 4.758 125.998 121.223 0.029 0.000 2.316 234 L HA 0.572 4.912 4.340 0.000 0.000 0.280 234 L C -0.369 176.546 176.870 0.074 0.000 1.006 234 L CA -0.125 54.745 54.840 0.050 0.000 0.836 234 L CB 1.435 43.525 42.059 0.051 0.000 1.221 234 L HN 0.640 nan 8.230 nan 0.000 0.418 235 D N 4.346 124.795 120.400 0.082 0.000 2.365 235 D HA 0.135 4.775 4.640 0.000 0.000 0.237 235 D C 1.141 177.518 176.300 0.129 0.000 1.190 235 D CA 0.017 54.082 54.000 0.108 0.000 0.867 235 D CB 0.819 41.673 40.800 0.089 0.000 1.050 235 D HN 0.604 nan 8.370 nan 0.000 0.491 236 L N 3.903 125.228 121.223 0.171 0.000 2.079 236 L HA -0.191 4.149 4.340 0.000 0.000 0.210 236 L C 2.117 179.046 176.870 0.098 0.000 1.081 236 L CA 0.746 55.682 54.840 0.160 0.000 0.752 236 L CB -0.287 41.890 42.059 0.195 0.000 0.896 236 L HN 0.573 nan 8.230 nan 0.000 0.433 237 R N -2.097 118.443 120.500 0.068 0.000 1.200 237 R HA -0.204 4.136 4.340 0.000 0.000 0.019 237 R C 0.556 176.812 176.300 -0.074 0.000 0.961 237 R CA 2.036 58.140 56.100 0.008 0.000 1.980 237 R CB -1.923 28.401 30.300 0.040 0.000 0.141 237 R HN 0.284 nan 8.270 nan 0.000 0.730 238 T N 2.063 116.599 114.554 -0.029 0.000 2.743 238 T HA 0.457 4.807 4.350 0.000 0.000 0.293 238 T C 1.280 175.919 174.700 -0.101 0.000 0.945 238 T CA -0.289 61.778 62.100 -0.055 0.000 1.030 238 T CB 1.263 70.143 68.868 0.021 0.000 0.912 238 T HN 0.189 nan 8.240 nan 0.000 0.483 239 L N 2.038 123.078 121.223 -0.305 0.000 2.416 239 L HA 0.390 4.730 4.340 0.000 0.000 0.216 239 L C 0.499 177.225 176.870 -0.240 0.000 1.098 239 L CA 0.323 54.764 54.840 -0.665 0.000 0.840 239 L CB 0.032 41.348 42.059 -1.238 0.000 0.981 239 L HN 0.483 nan 8.230 nan 0.000 0.462 240 M N 1.320 120.885 119.600 -0.059 0.000 2.221 240 M HA 0.434 4.914 4.480 0.000 0.000 0.259 240 M C -3.002 173.326 176.300 0.047 0.000 1.001 240 M CA -2.309 53.039 55.300 0.079 0.000 1.009 240 M CB 1.890 34.525 32.600 0.058 0.000 1.939 240 M HN -0.326 nan 8.290 nan 0.000 0.477 241 P HA 0.289 nan 4.420 nan 0.000 0.286 241 P C -0.727 176.649 177.300 0.127 0.000 1.269 241 P CA -0.165 62.977 63.100 0.070 0.000 0.787 241 P CB 0.309 32.001 31.700 -0.013 0.000 0.920 242 W N 2.543 123.900 121.300 0.095 0.000 2.161 242 W HA 0.268 4.928 4.660 0.000 0.000 0.344 242 W C -0.155 176.445 176.519 0.134 0.000 1.262 242 W CA -0.495 56.927 57.345 0.129 0.000 1.270 242 W CB -0.419 29.214 29.460 0.289 0.000 1.126 242 W HN 0.301 nan 8.180 nan 0.000 0.598 243 D N 1.789 122.382 120.400 0.322 0.000 2.545 243 D HA -0.073 4.567 4.640 0.000 0.000 0.227 243 D C 0.966 177.353 176.300 0.146 0.000 1.150 243 D CA -0.108 53.992 54.000 0.166 0.000 1.046 243 D CB -0.659 40.243 40.800 0.170 0.000 1.098 243 D HN 0.388 nan 8.370 nan 0.000 0.502 244 Y N 3.060 123.186 120.300 -0.289 0.000 2.081 244 Y HA -0.284 4.266 4.550 0.000 0.000 0.280 244 Y C 1.816 177.674 175.900 -0.070 0.000 1.163 244 Y CA 1.724 59.594 58.100 -0.383 0.000 1.135 244 Y CB 0.351 38.481 38.460 -0.550 0.000 0.970 244 Y HN 0.251 nan 8.280 nan 0.000 0.498 245 E N 0.375 120.636 120.200 0.102 0.000 2.058 245 E HA -0.252 4.098 4.350 0.000 0.000 0.194 245 E C 2.445 179.044 176.600 -0.002 0.000 0.997 245 E CA 1.268 57.702 56.400 0.058 0.000 0.801 245 E CB -0.936 28.815 29.700 0.084 0.000 0.746 245 E HN 0.600 nan 8.360 nan 0.000 0.450 246 A N 1.060 123.901 122.820 0.035 0.000 1.902 246 A HA -0.150 4.170 4.320 0.000 0.000 0.217 246 A C 2.669 180.269 177.584 0.027 0.000 1.181 246 A CA 1.634 53.696 52.037 0.041 0.000 0.623 246 A CB -0.739 18.305 19.000 0.073 0.000 0.818 246 A HN 0.140 nan 8.150 nan 0.000 0.443 247 V N -0.035 119.906 119.914 0.044 0.000 2.261 247 V HA -0.287 3.833 4.120 0.000 0.000 0.246 247 V C 2.688 178.746 176.094 -0.061 0.000 1.047 247 V CA 2.111 64.432 62.300 0.035 0.000 1.015 247 V CB -0.641 31.285 31.823 0.172 0.000 0.642 247 V HN 0.511 nan 8.190 nan 0.000 0.446 248 M N 0.030 119.522 119.600 -0.181 0.000 2.175 248 M HA -0.092 4.388 4.480 0.000 0.000 0.264 248 M C 1.980 178.227 176.300 -0.088 0.000 1.063 248 M CA 1.361 56.544 55.300 -0.195 0.000 1.119 248 M CB -1.737 30.646 32.600 -0.362 0.000 1.377 248 M HN 0.376 nan 8.290 nan 0.000 0.415 249 N N 0.093 118.759 118.700 -0.057 0.000 2.188 249 N HA -0.102 4.638 4.740 0.000 0.000 0.184 249 N C 1.957 177.457 175.510 -0.017 0.000 1.018 249 N CA 1.411 54.447 53.050 -0.022 0.000 0.858 249 N CB -0.355 38.129 38.487 -0.004 0.000 0.989 249 N HN 0.307 nan 8.380 nan 0.000 0.426 250 S N 0.097 115.788 115.700 -0.016 0.000 2.355 250 S HA -0.020 4.450 4.470 0.000 0.000 0.222 250 S C 2.008 176.596 174.600 -0.019 0.000 1.031 250 S CA 0.796 58.989 58.200 -0.011 0.000 0.993 250 S CB -0.251 62.947 63.200 -0.003 0.000 0.859 250 S HN 0.054 nan 8.310 nan 0.000 0.453 251 V N 2.307 122.202 119.914 -0.031 0.000 2.490 251 V HA -0.099 4.021 4.120 0.000 0.000 0.250 251 V C 2.811 178.887 176.094 -0.030 0.000 1.061 251 V CA 1.632 63.910 62.300 -0.036 0.000 1.064 251 V CB -1.325 30.468 31.823 -0.050 0.000 0.670 251 V HN 0.594 nan 8.190 nan 0.000 0.461 252 A N -0.279 122.524 122.820 -0.028 0.000 1.933 252 A HA -0.234 4.086 4.320 0.000 0.000 0.218 252 A C 2.375 179.952 177.584 -0.011 0.000 1.175 252 A CA 2.054 54.080 52.037 -0.018 0.000 0.628 252 A CB -0.412 18.580 19.000 -0.015 0.000 0.814 252 A HN 0.492 nan 8.150 nan 0.000 0.444 253 K N -0.438 119.955 120.400 -0.011 0.000 2.001 253 K HA -0.144 4.176 4.320 0.000 0.000 0.208 253 K C 2.223 178.819 176.600 -0.007 0.000 1.048 253 K CA 2.069 58.352 56.287 -0.006 0.000 0.932 253 K CB -0.370 32.127 32.500 -0.005 0.000 0.715 253 K HN 0.608 nan 8.250 nan 0.000 0.437 254 T N -3.274 111.274 114.554 -0.010 0.000 2.942 254 T HA 0.098 4.448 4.350 0.000 0.000 0.265 254 T C 1.554 176.247 174.700 -0.012 0.000 1.062 254 T CA 1.152 63.246 62.100 -0.011 0.000 1.139 254 T CB -0.169 68.690 68.868 -0.014 0.000 0.883 254 T HN 0.468 nan 8.240 nan 0.000 0.468 255 G N 2.522 111.311 108.800 -0.018 0.000 2.184 255 G HA2 -0.264 3.696 3.960 0.000 0.000 0.264 255 G HA3 -0.264 3.696 3.960 0.000 0.000 0.264 255 G C 0.189 175.069 174.900 -0.033 0.000 0.975 255 G CA 0.266 45.354 45.100 -0.020 0.000 0.642 255 G HN 0.983 nan 8.290 nan 0.000 0.536 256 R N -1.121 119.357 120.500 -0.036 0.000 2.604 256 R HA 0.801 5.141 4.340 0.000 0.000 0.281 256 R C -1.694 174.575 176.300 -0.053 0.000 1.020 256 R CA -0.617 55.453 56.100 -0.051 0.000 0.899 256 R CB 2.242 32.519 30.300 -0.037 0.000 1.205 256 R HN 0.796 nan 8.270 nan 0.000 0.450 257 V N 1.964 121.835 119.914 -0.071 0.000 2.888 257 V HA 0.608 4.728 4.120 0.000 0.000 0.309 257 V C -1.468 174.577 176.094 -0.082 0.000 1.114 257 V CA -0.677 61.581 62.300 -0.070 0.000 0.940 257 V CB 2.461 34.240 31.823 -0.074 0.000 1.021 257 V HN 0.623 nan 8.190 nan 0.000 0.426 258 V N 7.101 126.970 119.914 -0.074 0.000 2.531 258 V HA 0.574 4.694 4.120 0.000 0.000 0.301 258 V C -0.760 175.282 176.094 -0.087 0.000 1.034 258 V CA -0.560 61.691 62.300 -0.082 0.000 0.865 258 V CB 1.635 33.417 31.823 -0.069 0.000 0.995 258 V HN 0.751 nan 8.190 nan 0.000 0.424 259 L N 5.772 126.931 121.223 -0.106 0.000 2.307 259 L HA 0.733 5.073 4.340 0.000 0.000 0.284 259 L C -0.319 176.479 176.870 -0.121 0.000 1.023 259 L CA -0.262 54.510 54.840 -0.113 0.000 0.810 259 L CB 1.864 43.835 42.059 -0.147 0.000 1.231 259 L HN 0.390 nan 8.230 nan 0.000 0.423 260 V N 1.427 121.268 119.914 -0.122 0.000 2.656 260 V HA 0.883 5.003 4.120 0.000 0.000 0.307 260 V C -0.293 175.661 176.094 -0.232 0.000 1.051 260 V CA -0.450 61.754 62.300 -0.161 0.000 0.893 260 V CB 1.859 33.595 31.823 -0.146 0.000 0.999 260 V HN 0.789 nan 8.190 nan 0.000 0.426 261 S N 1.338 116.889 115.700 -0.248 0.000 2.567 261 S HA 0.334 4.804 4.470 0.000 0.000 0.270 261 S C -0.383 174.089 174.600 -0.214 0.000 1.152 261 S CA -0.059 57.947 58.200 -0.322 0.000 0.835 261 S CB 2.100 65.160 63.200 -0.233 0.000 1.115 261 S HN 0.973 nan 8.310 nan 0.000 0.459 262 D N 1.781 122.088 120.400 -0.155 0.000 2.349 262 D HA 0.254 4.894 4.640 0.000 0.000 0.214 262 D C 0.751 177.101 176.300 0.082 0.000 1.063 262 D CA 0.085 54.065 54.000 -0.032 0.000 0.847 262 D CB 0.017 40.861 40.800 0.073 0.000 0.933 262 D HN 0.624 nan 8.370 nan 0.000 0.513 263 A N 1.376 124.219 122.820 0.038 0.000 2.386 263 A HA 0.447 4.767 4.320 0.000 0.000 0.248 263 A C -2.351 175.264 177.584 0.052 0.000 1.082 263 A CA -1.044 51.045 52.037 0.086 0.000 0.789 263 A CB -0.148 18.904 19.000 0.085 0.000 1.025 263 A HN 0.023 nan 8.150 nan 0.000 0.490 264 P HA 0.023 nan 4.420 nan 0.000 0.266 264 P C 0.891 178.199 177.300 0.013 0.000 1.193 264 P CA -0.063 63.081 63.100 0.073 0.000 0.770 264 P CB 0.466 32.220 31.700 0.091 0.000 0.836 265 R N 2.343 122.846 120.500 0.006 0.000 2.088 265 R HA -0.153 4.188 4.340 0.000 0.000 0.232 265 R C 0.266 176.545 176.300 -0.035 0.000 1.136 265 R CA 1.288 57.372 56.100 -0.027 0.000 0.926 265 R CB -0.714 29.579 30.300 -0.011 0.000 0.837 265 R HN 0.597 nan 8.270 nan 0.000 0.429 266 H N -0.301 118.737 119.070 -0.053 0.000 3.157 266 H HA 0.089 4.646 4.556 0.000 0.000 0.299 266 H C 0.404 175.683 175.328 -0.083 0.000 0.961 266 H CA 0.921 56.933 56.048 -0.061 0.000 1.428 266 H CB 0.662 30.395 29.762 -0.049 0.000 1.459 266 H HN 0.547 nan 8.280 nan 0.000 0.566 267 A N 2.627 125.413 122.820 -0.058 0.000 2.832 267 A HA -0.230 4.090 4.320 0.000 0.000 0.280 267 A C 1.090 178.621 177.584 -0.089 0.000 1.464 267 A CA 0.747 52.734 52.037 -0.083 0.000 0.804 267 A CB -2.190 16.755 19.000 -0.092 0.000 1.020 267 A HN 0.808 nan 8.150 nan 0.000 0.563 268 S N -1.676 113.978 115.700 -0.077 0.000 2.681 268 S HA 0.668 5.138 4.470 0.000 0.000 0.270 268 S C 0.771 175.362 174.600 -0.014 0.000 1.209 268 S CA 0.118 58.295 58.200 -0.038 0.000 0.988 268 S CB 0.675 63.857 63.200 -0.029 0.000 1.006 268 S HN 1.349 nan 8.310 nan 0.000 0.558 269 F N 1.549 121.451 119.950 -0.080 0.000 2.134 269 F HA -0.062 4.465 4.527 0.000 0.000 0.299 269 F C 2.077 177.785 175.800 -0.154 0.000 1.097 269 F CA 1.762 59.696 58.000 -0.111 0.000 1.264 269 F CB -0.873 38.059 39.000 -0.114 0.000 1.001 269 F HN 0.455 nan 8.300 nan 0.000 0.479 270 V N -2.334 117.411 119.914 -0.281 0.000 2.720 270 V HA -0.162 3.959 4.120 0.000 0.000 0.256 270 V C 2.163 178.027 176.094 -0.384 0.000 1.082 270 V CA 1.922 63.980 62.300 -0.403 0.000 1.101 270 V CB -1.401 30.323 31.823 -0.165 0.000 0.693 270 V HN 0.319 nan 8.190 nan 0.000 0.479 271 S N 0.406 115.937 115.700 -0.281 0.000 2.402 271 S HA -0.137 4.333 4.470 0.000 0.000 0.229 271 S C 1.909 176.358 174.600 -0.251 0.000 1.021 271 S CA 1.631 59.693 58.200 -0.230 0.000 0.974 271 S CB -0.273 62.821 63.200 -0.176 0.000 0.800 271 S HN 0.778 nan 8.310 nan 0.000 0.484 272 E N 1.595 121.605 120.200 -0.318 0.000 2.047 272 E HA -0.081 4.269 4.350 0.000 0.000 0.191 272 E C 1.870 178.247 176.600 -0.373 0.000 0.987 272 E CA 1.164 57.401 56.400 -0.272 0.000 0.799 272 E CB -0.458 29.099 29.700 -0.237 0.000 0.752 272 E HN 0.255 nan 8.360 nan 0.000 0.449 273 V N 1.035 120.504 119.914 -0.742 0.000 2.343 273 V HA -0.235 3.885 4.120 0.000 0.000 0.247 273 V C 2.428 178.303 176.094 -0.365 0.000 1.051 273 V CA 1.794 63.617 62.300 -0.796 0.000 1.036 273 V CB -1.094 30.073 31.823 -1.093 0.000 0.654 273 V HN 0.439 nan 8.190 nan 0.000 0.451 274 A N 0.244 122.876 122.820 -0.314 0.000 1.883 274 A HA -0.151 4.169 4.320 0.000 0.000 0.217 274 A C 2.434 179.944 177.584 -0.124 0.000 1.186 274 A CA 2.236 54.157 52.037 -0.194 0.000 0.624 274 A CB -0.877 18.012 19.000 -0.186 0.000 0.822 274 A HN 0.584 nan 8.150 nan 0.000 0.444 275 A N -1.210 121.542 122.820 -0.113 0.000 1.972 275 A HA -0.063 4.257 4.320 0.000 0.000 0.219 275 A C 2.272 179.858 177.584 0.004 0.000 1.169 275 A CA 2.254 54.260 52.037 -0.052 0.000 0.635 275 A CB -1.095 17.878 19.000 -0.044 0.000 0.810 275 A HN 0.450 nan 8.150 nan 0.000 0.446 276 T N 0.127 114.705 114.554 0.039 0.000 2.812 276 T HA -0.009 4.342 4.350 0.000 0.000 0.264 276 T C 1.790 176.566 174.700 0.127 0.000 1.042 276 T CA 1.285 63.480 62.100 0.160 0.000 1.140 276 T CB -0.344 68.749 68.868 0.375 0.000 0.870 276 T HN 0.422 nan 8.240 nan 0.000 0.445 277 I N 1.494 122.094 120.570 0.049 0.000 2.208 277 I HA -0.205 3.965 4.170 0.000 0.000 0.245 277 I C 2.907 179.024 176.117 0.001 0.000 1.097 277 I CA 1.183 62.486 61.300 0.006 0.000 1.363 277 I CB -0.441 37.529 38.000 -0.050 0.000 1.051 277 I HN 0.199 nan 8.210 nan 0.000 0.413 278 A N 0.170 122.983 122.820 -0.013 0.000 1.898 278 A HA -0.260 4.060 4.320 0.000 0.000 0.216 278 A C 2.308 179.897 177.584 0.009 0.000 1.181 278 A CA 1.903 53.931 52.037 -0.016 0.000 0.620 278 A CB -0.600 18.381 19.000 -0.032 0.000 0.819 278 A HN 0.504 nan 8.150 nan 0.000 0.442 279 E N -0.616 119.602 120.200 0.030 0.000 2.150 279 E HA -0.194 4.156 4.350 0.000 0.000 0.193 279 E C 0.754 177.388 176.600 0.058 0.000 0.985 279 E CA 1.411 57.838 56.400 0.044 0.000 0.814 279 E CB 0.020 29.755 29.700 0.058 0.000 0.752 279 E HN 0.542 nan 8.360 nan 0.000 0.466 280 D N -0.617 119.832 120.400 0.081 0.000 2.388 280 D HA 0.091 4.731 4.640 0.000 0.000 0.208 280 D C 0.910 177.247 176.300 0.062 0.000 1.035 280 D CA 0.407 54.466 54.000 0.098 0.000 0.875 280 D CB 0.577 41.494 40.800 0.195 0.000 0.984 280 D HN 0.192 nan 8.370 nan 0.000 0.508 281 L N 1.002 122.245 121.223 0.033 0.000 3.202 281 L HA 0.211 4.552 4.340 0.000 0.000 0.278 281 L C 1.306 178.175 176.870 -0.001 0.000 1.268 281 L CA -0.095 54.752 54.840 0.010 0.000 1.034 281 L CB 0.824 42.876 42.059 -0.011 0.000 1.407 281 L HN -0.069 nan 8.230 nan 0.000 0.581 282 L N 1.568 122.793 121.223 0.002 0.000 2.051 282 L HA -0.265 4.075 4.340 0.000 0.000 0.214 282 L C 2.343 179.211 176.870 -0.004 0.000 1.076 282 L CA 2.457 57.293 54.840 -0.006 0.000 0.758 282 L CB -0.361 41.699 42.059 0.000 0.000 0.890 282 L HN 0.526 nan 8.230 nan 0.000 0.433 283 D N -1.485 118.918 120.400 0.004 0.000 2.309 283 D HA -0.226 4.415 4.640 0.000 0.000 0.212 283 D C 1.617 177.919 176.300 0.003 0.000 0.968 283 D CA 1.055 55.058 54.000 0.006 0.000 0.882 283 D CB -0.219 40.587 40.800 0.010 0.000 0.918 283 D HN 0.391 nan 8.370 nan 0.000 0.503 284 M N 0.107 119.706 119.600 -0.002 0.000 2.441 284 M HA 0.241 4.721 4.480 0.000 0.000 0.244 284 M C 0.587 176.878 176.300 -0.014 0.000 1.122 284 M CA -0.074 55.222 55.300 -0.006 0.000 1.041 284 M CB 0.258 32.853 32.600 -0.009 0.000 1.438 284 M HN -0.054 nan 8.290 nan 0.000 0.484 285 L N 1.130 122.340 121.223 -0.022 0.000 2.319 285 L HA 0.195 4.535 4.340 0.000 0.000 0.280 285 L C 1.112 177.966 176.870 -0.027 0.000 1.099 285 L CA -0.229 54.587 54.840 -0.040 0.000 0.828 285 L CB 0.897 42.917 42.059 -0.065 0.000 1.150 285 L HN 0.167 nan 8.230 nan 0.000 0.442 286 L N 3.419 124.628 121.223 -0.023 0.000 2.585 286 L HA 0.384 4.724 4.340 0.000 0.000 0.226 286 L C 0.629 177.510 176.870 0.019 0.000 1.113 286 L CA 0.084 54.938 54.840 0.023 0.000 0.876 286 L CB 0.128 42.206 42.059 0.031 0.000 1.072 286 L HN 0.741 nan 8.230 nan 0.000 0.468 287 A N -0.720 122.013 122.820 -0.144 0.000 2.612 287 A HA 0.700 5.020 4.320 0.000 0.000 0.293 287 A C -2.794 174.516 177.584 -0.457 0.000 1.075 287 A CA -1.040 50.728 52.037 -0.448 0.000 0.680 287 A CB 0.844 19.702 19.000 -0.238 0.000 1.279 287 A HN -0.220 nan 8.150 nan 0.000 0.411 288 P HA 0.321 nan 4.420 nan 0.000 0.271 288 P C -2.597 174.562 177.300 -0.234 0.000 1.218 288 P CA -0.889 61.990 63.100 -0.368 0.000 0.780 288 P CB 0.036 31.518 31.700 -0.362 0.000 0.901 289 P HA 0.184 nan 4.420 nan 0.000 0.276 289 P C -0.614 176.607 177.300 -0.132 0.000 1.264 289 P CA 0.451 63.468 63.100 -0.138 0.000 0.769 289 P CB 0.394 32.020 31.700 -0.124 0.000 0.840 290 I N 4.651 125.148 120.570 -0.121 0.000 2.359 290 I HA 0.340 4.511 4.170 0.000 0.000 0.294 290 I C 0.954 177.004 176.117 -0.111 0.000 0.987 290 I CA -0.806 60.429 61.300 -0.107 0.000 1.225 290 I CB 1.439 39.385 38.000 -0.089 0.000 1.366 290 I HN 0.119 nan 8.210 nan 0.000 0.466 291 R N 5.009 125.440 120.500 -0.115 0.000 2.338 291 R HA 0.578 4.918 4.340 0.000 0.000 0.317 291 R C -1.169 175.052 176.300 -0.130 0.000 0.968 291 R CA -0.668 55.355 56.100 -0.129 0.000 0.849 291 R CB 2.020 32.235 30.300 -0.141 0.000 1.128 291 R HN 0.342 nan 8.270 nan 0.000 0.448 292 V N 3.752 123.579 119.914 -0.144 0.000 2.313 292 V HA 0.332 4.452 4.120 0.000 0.000 0.278 292 V C 0.263 176.225 176.094 -0.221 0.000 1.017 292 V CA -0.377 61.819 62.300 -0.172 0.000 0.823 292 V CB 1.142 32.875 31.823 -0.151 0.000 1.010 292 V HN 0.991 nan 8.190 nan 0.000 0.443 293 T N 1.704 116.088 114.554 -0.284 0.000 2.742 293 T HA 0.764 5.114 4.350 0.000 0.000 0.282 293 T C 0.363 174.736 174.700 -0.545 0.000 1.025 293 T CA -0.281 61.631 62.100 -0.314 0.000 1.020 293 T CB 1.633 70.371 68.868 -0.217 0.000 1.317 293 T HN 0.731 nan 8.240 nan 0.000 0.538 294 G N -0.277 108.235 108.800 -0.480 0.000 2.569 294 G HA2 0.494 4.454 3.960 0.000 0.000 0.249 294 G HA3 0.494 4.454 3.960 0.000 0.000 0.249 294 G C -0.709 173.705 174.900 -0.810 0.000 1.216 294 G CA -0.645 43.928 45.100 -0.877 0.000 0.845 294 G HN 0.481 nan 8.290 nan 0.000 0.568 295 F N -0.744 118.708 119.950 -0.829 0.000 2.403 295 F HA 0.188 4.715 4.527 0.000 0.000 0.320 295 F C 1.156 176.948 175.800 -0.013 0.000 1.176 295 F CA -0.670 57.152 58.000 -0.298 0.000 1.206 295 F CB 0.751 39.594 39.000 -0.262 0.000 1.235 295 F HN 0.271 nan 8.300 nan 0.000 0.565 296 D N 1.247 121.778 120.400 0.218 0.000 2.801 296 D HA 0.092 4.732 4.640 0.000 0.000 0.232 296 D C 0.168 176.528 176.300 0.099 0.000 1.128 296 D CA 0.324 54.403 54.000 0.131 0.000 1.003 296 D CB -0.315 40.527 40.800 0.069 0.000 1.110 296 D HN 0.598 nan 8.370 nan 0.000 0.477 297 T N -2.769 111.884 114.554 0.164 0.000 2.864 297 T HA 0.580 4.930 4.350 0.000 0.000 0.299 297 T C -2.909 171.790 174.700 -0.002 0.000 1.166 297 T CA -1.948 60.199 62.100 0.077 0.000 1.007 297 T CB 2.094 71.030 68.868 0.113 0.000 1.219 297 T HN -0.261 nan 8.240 nan 0.000 0.506 298 P HA 0.241 nan 4.420 nan 0.000 0.272 298 P C -1.202 175.883 177.300 -0.358 0.000 1.240 298 P CA -0.457 62.446 63.100 -0.328 0.000 0.791 298 P CB 0.088 31.408 31.700 -0.633 0.000 0.978 299 Y N 3.372 123.397 120.300 -0.458 0.000 2.537 299 Y HA 0.148 4.698 4.550 0.000 0.000 0.339 299 Y C -1.888 173.942 175.900 -0.117 0.000 1.066 299 Y CA -1.880 55.934 58.100 -0.477 0.000 1.357 299 Y CB -0.077 38.156 38.460 -0.378 0.000 1.175 299 Y HN 0.245 nan 8.280 nan 0.000 0.525 300 P HA -0.011 nan 4.420 nan 0.000 0.279 300 P C -0.360 177.128 177.300 0.313 0.000 1.239 300 P CA 0.007 63.224 63.100 0.195 0.000 0.789 300 P CB 1.378 33.127 31.700 0.081 0.000 0.933 301 Y N 4.227 124.636 120.300 0.182 0.000 2.163 301 Y HA 0.012 4.562 4.550 0.000 0.000 0.288 301 Y C 2.613 178.582 175.900 0.114 0.000 1.112 301 Y CA 2.117 60.300 58.100 0.138 0.000 1.104 301 Y CB -1.147 37.348 38.460 0.058 0.000 1.016 301 Y HN 0.441 nan 8.280 nan 0.000 0.497 302 A N 0.172 123.014 122.820 0.036 0.000 1.917 302 A HA -0.258 4.062 4.320 0.000 0.000 0.219 302 A C 1.694 179.240 177.584 -0.064 0.000 1.182 302 A CA 2.178 54.175 52.037 -0.067 0.000 0.633 302 A CB -0.728 18.308 19.000 0.059 0.000 0.819 302 A HN 0.637 nan 8.150 nan 0.000 0.448 303 Q N -0.234 119.573 119.800 0.012 0.000 2.211 303 Q HA 0.113 4.453 4.340 0.000 0.000 0.231 303 Q C 0.942 176.984 176.000 0.070 0.000 0.865 303 Q CA 0.129 55.954 55.803 0.036 0.000 0.997 303 Q CB 0.293 29.066 28.738 0.058 0.000 1.101 303 Q HN 0.623 nan 8.270 nan 0.000 0.468 304 D N 1.692 122.130 120.400 0.063 0.000 2.133 304 D HA -0.246 4.394 4.640 0.000 0.000 0.192 304 D C 1.109 177.509 176.300 0.168 0.000 1.001 304 D CA 1.340 55.449 54.000 0.182 0.000 0.844 304 D CB 0.415 41.314 40.800 0.165 0.000 0.944 304 D HN 0.232 nan 8.370 nan 0.000 0.447 305 K N -0.478 119.975 120.400 0.089 0.000 2.211 305 K HA -0.090 4.230 4.320 0.000 0.000 0.204 305 K C 2.179 178.829 176.600 0.082 0.000 1.047 305 K CA 0.648 56.980 56.287 0.075 0.000 0.935 305 K CB 0.066 32.588 32.500 0.037 0.000 0.728 305 K HN 0.292 nan 8.250 nan 0.000 0.452 306 L N -1.333 119.950 121.223 0.100 0.000 2.408 306 L HA -0.008 4.332 4.340 0.000 0.000 0.215 306 L C 2.090 179.069 176.870 0.180 0.000 1.081 306 L CA 0.147 55.058 54.840 0.119 0.000 0.840 306 L CB -0.224 41.898 42.059 0.106 0.000 1.002 306 L HN 0.104 nan 8.230 nan 0.000 0.468 307 Y N 1.423 121.745 120.300 0.037 0.000 2.133 307 Y HA -0.091 4.459 4.550 0.000 0.000 0.287 307 Y C 1.134 176.919 175.900 -0.192 0.000 1.134 307 Y CA 0.387 58.453 58.100 -0.057 0.000 1.133 307 Y CB 0.028 38.267 38.460 -0.368 0.000 0.987 307 Y HN 0.020 nan 8.280 nan 0.000 0.502 308 L N 3.567 124.877 121.223 0.146 0.000 2.513 308 L HA 0.201 4.541 4.340 0.000 0.000 0.272 308 L C -2.504 174.321 176.870 -0.075 0.000 1.187 308 L CA -1.653 53.239 54.840 0.085 0.000 0.895 308 L CB -0.116 42.046 42.059 0.173 0.000 1.147 308 L HN -0.003 nan 8.230 nan 0.000 0.483 309 P HA 0.021 nan 4.420 nan 0.000 0.261 309 P C -0.832 176.416 177.300 -0.087 0.000 1.173 309 P CA 0.249 63.244 63.100 -0.175 0.000 0.760 309 P CB 0.186 31.770 31.700 -0.193 0.000 0.783 310 T N -0.942 113.573 114.554 -0.065 0.000 2.927 310 T HA 0.223 4.573 4.350 0.000 0.000 0.281 310 T C 1.299 175.978 174.700 -0.036 0.000 0.998 310 T CA -0.793 61.288 62.100 -0.032 0.000 1.019 310 T CB 0.518 69.380 68.868 -0.011 0.000 1.061 310 T HN -0.002 nan 8.240 nan 0.000 0.518 311 V N 1.352 121.251 119.914 -0.024 0.000 2.332 311 V HA -0.189 3.931 4.120 0.000 0.000 0.248 311 V C 2.979 179.059 176.094 -0.023 0.000 1.055 311 V CA 2.497 64.782 62.300 -0.024 0.000 1.038 311 V CB -1.456 30.358 31.823 -0.015 0.000 0.651 311 V HN 1.095 nan 8.190 nan 0.000 0.450 312 T N -0.555 113.989 114.554 -0.016 0.000 2.746 312 T HA -0.250 4.100 4.350 0.000 0.000 0.267 312 T C 2.076 176.765 174.700 -0.017 0.000 1.039 312 T CA 1.920 64.013 62.100 -0.013 0.000 1.142 312 T CB -0.252 68.613 68.868 -0.005 0.000 0.866 312 T HN 0.374 nan 8.240 nan 0.000 0.444 313 R N 0.449 120.935 120.500 -0.023 0.000 2.081 313 R HA 0.041 4.381 4.340 0.000 0.000 0.235 313 R C 2.307 178.579 176.300 -0.046 0.000 1.131 313 R CA 1.206 57.287 56.100 -0.031 0.000 0.960 313 R CB -0.394 29.877 30.300 -0.048 0.000 0.856 313 R HN 0.405 nan 8.270 nan 0.000 0.436 314 I N 0.240 120.778 120.570 -0.053 0.000 2.252 314 I HA -0.274 3.896 4.170 0.000 0.000 0.245 314 I C 2.034 178.127 176.117 -0.041 0.000 1.102 314 I CA 1.083 62.348 61.300 -0.057 0.000 1.385 314 I CB -0.196 37.768 38.000 -0.059 0.000 1.064 314 I HN 0.214 nan 8.210 nan 0.000 0.414 315 L N 0.554 121.759 121.223 -0.030 0.000 2.083 315 L HA -0.209 4.131 4.340 0.000 0.000 0.209 315 L C 2.274 179.133 176.870 -0.018 0.000 1.083 315 L CA 1.142 55.969 54.840 -0.022 0.000 0.752 315 L CB -0.683 41.367 42.059 -0.016 0.000 0.899 315 L HN 0.336 nan 8.230 nan 0.000 0.433 316 N N 0.258 118.948 118.700 -0.017 0.000 2.166 316 N HA -0.145 4.595 4.740 0.000 0.000 0.186 316 N C 1.830 177.332 175.510 -0.013 0.000 1.019 316 N CA 1.502 54.545 53.050 -0.011 0.000 0.856 316 N CB -0.206 38.276 38.487 -0.009 0.000 0.993 316 N HN 0.319 nan 8.380 nan 0.000 0.426 317 A N 0.781 123.586 122.820 -0.024 0.000 1.929 317 A HA 0.160 4.480 4.320 0.000 0.000 0.216 317 A C 2.345 179.913 177.584 -0.027 0.000 1.176 317 A CA 1.520 53.539 52.037 -0.030 0.000 0.628 317 A CB -0.611 18.359 19.000 -0.050 0.000 0.816 317 A HN 0.288 nan 8.150 nan 0.000 0.444 318 A N 0.130 122.935 122.820 -0.026 0.000 1.902 318 A HA -0.165 4.155 4.320 0.000 0.000 0.217 318 A C 2.130 179.709 177.584 -0.008 0.000 1.181 318 A CA 1.963 53.987 52.037 -0.021 0.000 0.623 318 A CB -0.459 18.529 19.000 -0.021 0.000 0.818 318 A HN 0.547 nan 8.150 nan 0.000 0.443 319 K N -0.454 119.944 120.400 -0.003 0.000 2.057 319 K HA -0.176 4.144 4.320 0.000 0.000 0.207 319 K C 2.313 178.925 176.600 0.020 0.000 1.049 319 K CA 1.481 57.772 56.287 0.006 0.000 0.931 319 K CB -0.217 32.285 32.500 0.003 0.000 0.714 319 K HN 0.417 nan 8.250 nan 0.000 0.440 320 R N 0.001 120.513 120.500 0.019 0.000 2.083 320 R HA -0.148 4.192 4.340 0.000 0.000 0.237 320 R C 2.194 178.535 176.300 0.068 0.000 1.137 320 R CA 1.584 57.709 56.100 0.043 0.000 0.951 320 R CB -0.316 29.999 30.300 0.025 0.000 0.851 320 R HN 0.322 nan 8.270 nan 0.000 0.434 321 A N 0.585 123.419 122.820 0.023 0.000 1.930 321 A HA -0.096 4.224 4.320 0.000 0.000 0.217 321 A C 2.152 179.764 177.584 0.047 0.000 1.175 321 A CA 1.021 53.062 52.037 0.007 0.000 0.627 321 A CB -0.402 18.577 19.000 -0.036 0.000 0.815 321 A HN 0.306 nan 8.150 nan 0.000 0.443 322 L N -0.492 120.753 121.223 0.036 0.000 2.056 322 L HA -0.129 4.211 4.340 0.000 0.000 0.207 322 L C 1.325 178.228 176.870 0.056 0.000 1.078 322 L CA 1.232 56.094 54.840 0.037 0.000 0.749 322 L CB -0.440 41.629 42.059 0.018 0.000 0.901 322 L HN 0.266 nan 8.230 nan 0.000 0.433 323 D N -1.564 118.873 120.400 0.060 0.000 2.349 323 D HA -0.052 4.588 4.640 0.000 0.000 0.224 323 D C 0.577 176.916 176.300 0.065 0.000 1.029 323 D CA 0.238 54.267 54.000 0.047 0.000 0.879 323 D CB -0.047 40.769 40.800 0.025 0.000 0.906 323 D HN 0.167 nan 8.370 nan 0.000 0.528 324 Y N 0.000 120.292 120.300 -0.014 0.000 2.660 324 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 324 Y CA 0.000 58.092 58.100 -0.014 0.000 1.940 324 Y CB 0.000 38.450 38.460 -0.016 0.000 1.050 324 Y HN 0.000 nan 8.280 nan 0.000 0.758