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 3hvu_1_D DATA FIRST_RESID -5 DATA SEQUENCE YFQSNAMMNQ DIEKVLISEE QIQEKVLELG AIIAEDYKNT VPLAIGVLKG DATA SEQUENCE AMPFMADLLK RTDTYLEMDF MAVSSYGHST VSTGEVKILK DLDTSVEGRD DATA SEQUENCE ILIVEDIIDS GLTLSYLVDL FKYRKAKSVK IVTLLDKPTG RKVDLKADYV DATA SEQUENCE GFTVPHEFVV GYGLDYKEQY RNLPYVGVLK PSVYS 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 -5 Y HA 0.000 nan 4.550 nan 0.000 0.201 -5 Y C 0.000 175.951 175.900 0.085 0.000 1.272 -5 Y CA 0.000 58.138 58.100 0.063 0.000 1.940 -5 Y CB 0.000 38.495 38.460 0.058 0.000 1.050 -4 F N 3.362 123.235 119.950 -0.129 0.000 2.533 -4 F HA 0.426 4.954 4.527 0.000 0.000 0.378 -4 F C -0.285 175.238 175.800 -0.462 0.000 1.070 -4 F CA 0.553 58.421 58.000 -0.221 0.000 1.172 -4 F CB 0.339 39.301 39.000 -0.062 0.000 1.085 -4 F HN 0.458 nan 8.300 nan 0.000 0.552 -3 Q N 4.900 124.039 119.800 -1.102 0.000 2.310 -3 Q HA 0.418 4.758 4.340 0.000 0.000 0.270 -3 Q C -0.818 174.602 176.000 -0.966 0.000 1.025 -3 Q CA -0.873 54.385 55.803 -0.907 0.000 0.772 -3 Q CB 2.095 30.447 28.738 -0.642 0.000 1.253 -3 Q HN 0.758 nan 8.270 nan 0.000 0.450 -2 S N 1.387 116.647 115.700 -0.733 0.000 2.715 -2 S HA 0.527 4.997 4.470 0.000 0.000 0.307 -2 S C -0.287 174.191 174.600 -0.203 0.000 1.119 -2 S CA -1.065 56.861 58.200 -0.457 0.000 0.937 -2 S CB 0.928 63.984 63.200 -0.240 0.000 1.150 -2 S HN 0.487 nan 8.310 nan 0.000 0.521 -1 N N 1.396 120.028 118.700 -0.112 0.000 2.458 -1 N HA 0.408 5.148 4.740 0.000 0.000 0.258 -1 N C -0.055 175.437 175.510 -0.030 0.000 1.219 -1 N CA 0.164 53.177 53.050 -0.062 0.000 0.902 -1 N CB 0.044 38.511 38.487 -0.034 0.000 1.076 -1 N HN 0.922 nan 8.380 nan 0.000 0.455 0 A N 2.846 125.651 122.820 -0.024 0.000 2.520 0 A HA 0.270 4.591 4.320 0.000 0.000 0.245 0 A C 0.041 177.636 177.584 0.018 0.000 1.072 0 A CA 0.070 52.108 52.037 0.002 0.000 0.761 0 A CB -0.135 18.866 19.000 0.001 0.000 1.004 0 A HN 0.517 nan 8.150 nan 0.000 0.499 1 M N 3.307 122.933 119.600 0.044 0.000 2.465 1 M HA 0.319 4.799 4.480 0.000 0.000 0.316 1 M C 0.936 177.293 176.300 0.095 0.000 1.121 1 M CA -0.494 54.843 55.300 0.061 0.000 0.934 1 M CB 1.534 34.178 32.600 0.072 0.000 1.692 1 M HN 0.841 nan 8.290 nan 0.000 0.444 2 M N 1.517 121.183 119.600 0.110 0.000 2.149 2 M HA -0.261 4.219 4.480 0.000 0.000 0.261 2 M C 1.464 177.909 176.300 0.241 0.000 1.064 2 M CA 2.147 57.569 55.300 0.203 0.000 1.102 2 M CB -0.728 31.990 32.600 0.197 0.000 1.369 2 M HN 0.824 nan 8.290 nan 0.000 0.408 3 N N 0.471 119.289 118.700 0.196 0.000 2.272 3 N HA -0.233 4.507 4.740 0.000 0.000 0.185 3 N C 1.301 176.891 175.510 0.133 0.000 1.014 3 N CA 1.529 54.691 53.050 0.188 0.000 0.870 3 N CB -0.623 37.955 38.487 0.151 0.000 0.975 3 N HN 0.495 nan 8.380 nan 0.000 0.433 4 Q N -0.615 119.257 119.800 0.120 0.000 2.291 4 Q HA -0.055 4.285 4.340 0.000 0.000 0.205 4 Q C 0.529 176.579 176.000 0.084 0.000 0.970 4 Q CA 1.128 56.986 55.803 0.091 0.000 0.876 4 Q CB 0.060 28.849 28.738 0.085 0.000 0.935 4 Q HN 0.496 nan 8.270 nan 0.000 0.455 5 D N -0.410 120.061 120.400 0.119 0.000 2.339 5 D HA 0.047 4.687 4.640 0.000 0.000 0.217 5 D C -0.080 176.227 176.300 0.011 0.000 1.050 5 D CA 0.323 54.372 54.000 0.082 0.000 0.856 5 D CB 0.511 41.427 40.800 0.193 0.000 0.922 5 D HN 0.113 nan 8.370 nan 0.000 0.518 6 I N 1.410 122.011 120.570 0.051 0.000 2.315 6 I HA 0.081 4.251 4.170 0.000 0.000 0.291 6 I C 1.599 177.731 176.117 0.026 0.000 1.006 6 I CA -0.262 61.064 61.300 0.044 0.000 1.265 6 I CB 1.716 39.805 38.000 0.148 0.000 1.387 6 I HN -0.186 nan 8.210 nan 0.000 0.475 7 E N 6.761 126.964 120.200 0.006 0.000 2.051 7 E HA -0.126 4.224 4.350 0.000 0.000 0.192 7 E C 0.108 176.709 176.600 0.002 0.000 0.991 7 E CA 1.648 58.049 56.400 0.001 0.000 0.799 7 E CB 0.394 30.096 29.700 0.003 0.000 0.748 7 E HN 0.695 nan 8.360 nan 0.000 0.449 8 K N -2.533 117.872 120.400 0.008 0.000 2.607 8 K HA 0.381 4.701 4.320 0.000 0.000 0.287 8 K C -1.479 175.118 176.600 -0.006 0.000 0.996 8 K CA -0.825 55.455 56.287 -0.013 0.000 0.876 8 K CB 1.415 33.905 32.500 -0.016 0.000 1.496 8 K HN -0.169 nan 8.250 nan 0.000 0.415 9 V N 2.993 122.865 119.914 -0.070 0.000 2.408 9 V HA 0.074 4.195 4.120 0.000 0.000 0.267 9 V C 0.877 176.937 176.094 -0.057 0.000 1.047 9 V CA -0.453 61.790 62.300 -0.094 0.000 0.937 9 V CB 0.768 32.421 31.823 -0.283 0.000 0.999 9 V HN 0.755 nan 8.190 nan 0.000 0.472 10 L N 6.450 127.660 121.223 -0.022 0.000 2.127 10 L HA 0.372 4.712 4.340 0.000 0.000 0.203 10 L C 0.574 177.363 176.870 -0.135 0.000 1.080 10 L CA 1.800 56.604 54.840 -0.061 0.000 0.768 10 L CB 0.279 42.309 42.059 -0.048 0.000 0.924 10 L HN 0.520 nan 8.230 nan 0.000 0.444 11 I N -0.026 120.447 120.570 -0.162 0.000 2.500 11 I HA 0.241 4.411 4.170 0.000 0.000 0.286 11 I C -0.103 175.907 176.117 -0.177 0.000 1.063 11 I CA -0.581 60.536 61.300 -0.304 0.000 1.062 11 I CB 1.718 39.363 38.000 -0.592 0.000 1.223 11 I HN 0.046 nan 8.210 nan 0.000 0.435 12 S N 3.369 118.978 115.700 -0.151 0.000 2.624 12 S HA 0.173 4.644 4.470 0.000 0.000 0.263 12 S C 1.032 175.591 174.600 -0.067 0.000 1.287 12 S CA -0.293 57.855 58.200 -0.086 0.000 0.990 12 S CB 1.680 64.828 63.200 -0.088 0.000 0.950 12 S HN 0.799 nan 8.310 nan 0.000 0.561 13 E N 0.413 120.610 120.200 -0.005 0.000 2.110 13 E HA -0.245 4.106 4.350 0.000 0.000 0.193 13 E C 1.901 178.493 176.600 -0.014 0.000 0.988 13 E CA 1.470 57.864 56.400 -0.011 0.000 0.804 13 E CB -0.207 29.526 29.700 0.056 0.000 0.745 13 E HN 0.876 nan 8.360 nan 0.000 0.458 14 E N 0.124 120.322 120.200 -0.004 0.000 2.051 14 E HA -0.261 4.089 4.350 0.000 0.000 0.192 14 E C 2.152 178.770 176.600 0.031 0.000 0.991 14 E CA 1.392 57.800 56.400 0.013 0.000 0.799 14 E CB 0.029 29.734 29.700 0.008 0.000 0.748 14 E HN 0.375 nan 8.360 nan 0.000 0.449 15 Q N 0.201 120.012 119.800 0.019 0.000 2.084 15 Q HA -0.158 4.183 4.340 0.000 0.000 0.202 15 Q C 2.403 178.511 176.000 0.179 0.000 0.978 15 Q CA 1.546 57.403 55.803 0.090 0.000 0.844 15 Q CB -0.117 28.628 28.738 0.011 0.000 0.898 15 Q HN 0.426 nan 8.270 nan 0.000 0.426 16 I N 0.795 121.389 120.570 0.040 0.000 2.163 16 I HA -0.304 3.867 4.170 0.000 0.000 0.243 16 I C 2.397 178.577 176.117 0.105 0.000 1.085 16 I CA 1.042 62.367 61.300 0.042 0.000 1.347 16 I CB -0.328 37.498 38.000 -0.289 0.000 1.044 16 I HN 0.253 nan 8.210 nan 0.000 0.408 17 Q N 0.397 120.235 119.800 0.063 0.000 2.119 17 Q HA -0.243 4.098 4.340 0.000 0.000 0.201 17 Q C 1.987 178.040 176.000 0.090 0.000 0.972 17 Q CA 1.442 57.295 55.803 0.084 0.000 0.847 17 Q CB -0.434 28.343 28.738 0.064 0.000 0.903 17 Q HN 0.580 nan 8.270 nan 0.000 0.433 18 E N 0.669 120.923 120.200 0.089 0.000 2.077 18 E HA -0.223 4.127 4.350 0.000 0.000 0.193 18 E C 1.831 178.477 176.600 0.078 0.000 0.989 18 E CA 1.289 57.735 56.400 0.077 0.000 0.800 18 E CB 0.180 29.926 29.700 0.078 0.000 0.746 18 E HN -0.007 nan 8.360 nan 0.000 0.452 19 K N 0.196 120.663 120.400 0.113 0.000 2.062 19 K HA -0.059 4.261 4.320 0.000 0.000 0.205 19 K C 1.936 178.593 176.600 0.095 0.000 1.051 19 K CA 1.188 57.509 56.287 0.056 0.000 0.941 19 K CB -0.473 32.024 32.500 -0.004 0.000 0.719 19 K HN 0.042 nan 8.250 nan 0.000 0.440 20 V N 1.239 121.253 119.914 0.166 0.000 2.332 20 V HA -0.228 3.892 4.120 0.000 0.000 0.248 20 V C 2.270 178.412 176.094 0.080 0.000 1.055 20 V CA 1.727 64.131 62.300 0.174 0.000 1.038 20 V CB -0.536 31.412 31.823 0.208 0.000 0.651 20 V HN 0.323 nan 8.190 nan 0.000 0.450 21 L N 0.239 121.501 121.223 0.065 0.000 2.046 21 L HA -0.181 4.159 4.340 0.000 0.000 0.208 21 L C 2.428 179.312 176.870 0.024 0.000 1.077 21 L CA 2.356 57.218 54.840 0.036 0.000 0.747 21 L CB -0.674 41.407 42.059 0.036 0.000 0.896 21 L HN 0.492 nan 8.230 nan 0.000 0.432 22 E N -0.717 119.500 120.200 0.029 0.000 2.047 22 E HA -0.205 4.145 4.350 0.000 0.000 0.191 22 E C 2.241 178.853 176.600 0.020 0.000 0.987 22 E CA 1.346 57.758 56.400 0.020 0.000 0.799 22 E CB -0.207 29.500 29.700 0.011 0.000 0.752 22 E HN 0.563 nan 8.360 nan 0.000 0.449 23 L N 0.258 121.497 121.223 0.027 0.000 2.046 23 L HA -0.074 4.266 4.340 0.000 0.000 0.208 23 L C 2.661 179.498 176.870 -0.056 0.000 1.077 23 L CA 1.122 55.969 54.840 0.012 0.000 0.747 23 L CB -0.649 41.449 42.059 0.064 0.000 0.896 23 L HN 0.322 nan 8.230 nan 0.000 0.432 24 G N -0.335 108.439 108.800 -0.045 0.000 2.422 24 G HA2 -0.242 3.719 3.960 0.000 0.000 0.218 24 G HA3 -0.242 3.719 3.960 0.000 0.000 0.218 24 G C 1.763 176.634 174.900 -0.048 0.000 1.146 24 G CA 0.826 45.883 45.100 -0.070 0.000 0.769 24 G HN 0.468 nan 8.290 nan 0.000 0.547 25 A N 0.571 123.380 122.820 -0.020 0.000 1.930 25 A HA 0.130 4.450 4.320 0.000 0.000 0.217 25 A C 2.389 179.978 177.584 0.008 0.000 1.175 25 A CA 1.094 53.128 52.037 -0.004 0.000 0.627 25 A CB -0.282 18.722 19.000 0.006 0.000 0.815 25 A HN 0.372 nan 8.150 nan 0.000 0.443 26 I N -0.391 120.187 120.570 0.014 0.000 2.202 26 I HA -0.242 3.928 4.170 0.000 0.000 0.242 26 I C 2.288 178.430 176.117 0.041 0.000 1.091 26 I CA 1.307 62.638 61.300 0.052 0.000 1.368 26 I CB -0.304 37.761 38.000 0.108 0.000 1.058 26 I HN 0.285 nan 8.210 nan 0.000 0.410 27 I N 0.760 121.295 120.570 -0.059 0.000 2.226 27 I HA -0.282 3.888 4.170 0.000 0.000 0.245 27 I C 2.802 178.983 176.117 0.107 0.000 1.100 27 I CA 1.291 62.566 61.300 -0.041 0.000 1.374 27 I CB -0.464 37.393 38.000 -0.239 0.000 1.057 27 I HN 0.183 nan 8.210 nan 0.000 0.413 28 A N 0.492 123.331 122.820 0.032 0.000 1.908 28 A HA -0.284 4.036 4.320 0.000 0.000 0.218 28 A C 2.210 179.838 177.584 0.072 0.000 1.181 28 A CA 2.196 54.261 52.037 0.046 0.000 0.627 28 A CB -0.558 18.445 19.000 0.005 0.000 0.818 28 A HN 0.437 nan 8.150 nan 0.000 0.445 29 E N 0.584 120.816 120.200 0.054 0.000 2.047 29 E HA -0.179 4.171 4.350 0.000 0.000 0.191 29 E C 1.277 177.895 176.600 0.030 0.000 0.987 29 E CA 1.723 58.148 56.400 0.041 0.000 0.799 29 E CB -0.315 29.405 29.700 0.034 0.000 0.752 29 E HN 0.523 nan 8.360 nan 0.000 0.449 30 D N -0.935 119.486 120.400 0.036 0.000 2.219 30 D HA -0.143 4.497 4.640 0.000 0.000 0.205 30 D C 0.486 176.617 176.300 -0.281 0.000 0.970 30 D CA 0.978 54.920 54.000 -0.096 0.000 0.851 30 D CB -0.067 40.698 40.800 -0.058 0.000 0.943 30 D HN 0.377 nan 8.370 nan 0.000 0.488 31 Y N 0.082 120.392 120.300 0.017 0.000 2.681 31 Y HA 0.248 4.798 4.550 0.001 0.000 0.267 31 Y C 1.619 177.529 175.900 0.016 0.000 1.166 31 Y CA -0.530 57.576 58.100 0.011 0.000 1.209 31 Y CB 0.344 38.800 38.460 -0.008 0.000 1.161 31 Y HN -0.242 nan 8.280 nan 0.000 0.534 32 K N 0.594 121.053 120.400 0.099 0.000 2.077 32 K HA -0.278 4.042 4.320 0.000 0.000 0.213 32 K C 0.909 177.558 176.600 0.081 0.000 1.051 32 K CA 2.448 58.783 56.287 0.079 0.000 0.929 32 K CB -0.138 32.387 32.500 0.041 0.000 0.715 32 K HN 0.559 nan 8.250 nan 0.000 0.451 33 N N -1.036 117.697 118.700 0.055 0.000 2.405 33 N HA -0.046 4.694 4.740 0.000 0.000 0.175 33 N C 0.466 175.998 175.510 0.037 0.000 1.051 33 N CA 0.246 53.318 53.050 0.036 0.000 0.899 33 N CB 0.624 39.118 38.487 0.012 0.000 1.000 33 N HN -0.001 nan 8.380 nan 0.000 0.451 34 T N 0.105 114.701 114.554 0.070 0.000 2.950 34 T HA 0.448 4.799 4.350 0.000 0.000 0.288 34 T C -0.980 173.776 174.700 0.093 0.000 1.035 34 T CA -0.885 61.255 62.100 0.068 0.000 1.028 34 T CB 1.242 70.163 68.868 0.089 0.000 1.109 34 T HN -0.095 nan 8.240 nan 0.000 0.514 35 V N 2.915 122.860 119.914 0.051 0.000 2.294 35 V HA 0.638 4.758 4.120 0.000 0.000 0.272 35 V C -2.484 173.610 176.094 0.001 0.000 1.027 35 V CA -2.043 60.280 62.300 0.038 0.000 0.823 35 V CB 0.274 32.109 31.823 0.020 0.000 1.030 35 V HN 0.685 nan 8.190 nan 0.000 0.457 36 P HA 0.364 nan 4.420 nan 0.000 0.276 36 P C -0.828 176.374 177.300 -0.164 0.000 1.252 36 P CA -0.601 62.431 63.100 -0.113 0.000 0.802 36 P CB 1.940 33.436 31.700 -0.339 0.000 1.035 37 L N 1.526 122.641 121.223 -0.180 0.000 2.264 37 L HA 0.534 4.875 4.340 0.000 0.000 0.287 37 L C -0.254 176.457 176.870 -0.264 0.000 1.039 37 L CA -0.711 54.004 54.840 -0.209 0.000 0.829 37 L CB -0.217 41.718 42.059 -0.207 0.000 1.211 37 L HN 0.411 nan 8.230 nan 0.000 0.427 38 A N 7.379 130.031 122.820 -0.280 0.000 2.302 38 A HA 0.616 4.936 4.320 0.000 0.000 0.295 38 A C -0.219 177.166 177.584 -0.331 0.000 1.235 38 A CA -0.475 51.384 52.037 -0.296 0.000 0.876 38 A CB -0.317 18.506 19.000 -0.296 0.000 1.133 38 A HN 0.792 nan 8.150 nan 0.000 0.533 39 I N 0.298 120.697 120.570 -0.285 0.000 2.569 39 I HA 0.910 5.080 4.170 0.000 0.000 0.296 39 I C 0.119 176.134 176.117 -0.170 0.000 1.028 39 I CA -0.898 60.222 61.300 -0.299 0.000 1.082 39 I CB 2.474 40.330 38.000 -0.241 0.000 1.264 39 I HN 0.506 nan 8.210 nan 0.000 0.429 40 G N 4.574 113.276 108.800 -0.163 0.000 2.513 40 G HA2 0.580 4.540 3.960 0.000 0.000 0.317 40 G HA3 0.580 4.540 3.960 0.000 0.000 0.317 40 G C -1.055 173.975 174.900 0.216 0.000 1.277 40 G CA -0.633 44.518 45.100 0.085 0.000 0.955 40 G HN 0.507 nan 8.290 nan 0.000 0.484 41 V N 3.625 123.648 119.914 0.181 0.000 2.385 41 V HA 0.248 4.368 4.120 0.000 0.000 0.269 41 V C 0.688 176.867 176.094 0.141 0.000 1.043 41 V CA -0.532 61.866 62.300 0.165 0.000 0.906 41 V CB 0.786 32.687 31.823 0.130 0.000 0.995 41 V HN 0.565 nan 8.190 nan 0.000 0.467 42 L N 4.971 126.268 121.223 0.125 0.000 2.483 42 L HA 0.204 4.544 4.340 0.000 0.000 0.275 42 L C 1.304 178.193 176.870 0.032 0.000 1.220 42 L CA 0.155 55.027 54.840 0.054 0.000 0.833 42 L CB 0.263 42.325 42.059 0.006 0.000 1.102 42 L HN 0.665 nan 8.230 nan 0.000 0.490 43 K N 1.559 121.965 120.400 0.010 0.000 2.348 43 K HA 0.076 4.397 4.320 0.000 0.000 0.194 43 K C 1.909 178.511 176.600 0.002 0.000 1.052 43 K CA 0.619 56.901 56.287 -0.010 0.000 1.004 43 K CB 0.221 32.706 32.500 -0.024 0.000 0.873 43 K HN 0.894 nan 8.250 nan 0.000 0.523 44 G N 1.792 110.603 108.800 0.019 0.000 2.475 44 G HA2 -0.295 3.665 3.960 0.000 0.000 0.220 44 G HA3 -0.295 3.665 3.960 0.000 0.000 0.220 44 G C 1.550 176.474 174.900 0.039 0.000 1.125 44 G CA 1.105 46.218 45.100 0.023 0.000 0.755 44 G HN 0.329 nan 8.290 nan 0.000 0.565 45 A N 0.163 123.031 122.820 0.079 0.000 2.119 45 A HA 0.220 4.540 4.320 0.000 0.000 0.217 45 A C 2.173 179.819 177.584 0.103 0.000 1.153 45 A CA 1.415 53.531 52.037 0.132 0.000 0.692 45 A CB -0.312 18.786 19.000 0.163 0.000 0.799 45 A HN 0.443 nan 8.150 nan 0.000 0.458 46 M N 0.411 120.038 119.600 0.045 0.000 2.115 46 M HA -0.124 4.356 4.480 0.000 0.000 0.258 46 M C -0.893 175.369 176.300 -0.062 0.000 1.071 46 M CA 2.460 57.766 55.300 0.010 0.000 1.100 46 M CB -0.989 31.579 32.600 -0.053 0.000 1.292 46 M HN 0.159 nan 8.290 nan 0.000 0.415 47 P HA -0.202 nan 4.420 nan 0.000 0.215 47 P C 1.436 178.535 177.300 -0.336 0.000 1.157 47 P CA 1.419 64.306 63.100 -0.356 0.000 0.874 47 P CB -0.481 30.803 31.700 -0.692 0.000 0.790 48 F N -0.307 119.364 119.950 -0.465 0.000 2.102 48 F HA -0.126 4.401 4.527 0.001 0.000 0.298 48 F C 2.361 178.167 175.800 0.011 0.000 1.105 48 F CA 1.407 59.353 58.000 -0.089 0.000 1.239 48 F CB -0.983 38.060 39.000 0.071 0.000 0.991 48 F HN -0.228 nan 8.300 nan 0.000 0.474 49 M N -0.029 119.495 119.600 -0.127 0.000 2.108 49 M HA -0.158 4.322 4.480 0.000 0.000 0.261 49 M C 2.240 178.446 176.300 -0.157 0.000 1.066 49 M CA 2.017 57.187 55.300 -0.217 0.000 1.107 49 M CB -0.392 32.185 32.600 -0.037 0.000 1.356 49 M HN 0.238 nan 8.290 nan 0.000 0.406 50 A N 0.417 123.198 122.820 -0.064 0.000 1.865 50 A HA -0.217 4.103 4.320 0.000 0.000 0.217 50 A C 1.775 179.338 177.584 -0.035 0.000 1.191 50 A CA 2.204 54.222 52.037 -0.032 0.000 0.623 50 A CB -1.044 17.948 19.000 -0.012 0.000 0.826 50 A HN 0.562 nan 8.150 nan 0.000 0.444 51 D N -0.622 119.780 120.400 0.003 0.000 2.117 51 D HA -0.107 4.534 4.640 0.000 0.000 0.198 51 D C 1.908 178.193 176.300 -0.024 0.000 0.982 51 D CA 1.309 55.342 54.000 0.055 0.000 0.828 51 D CB -0.375 40.563 40.800 0.229 0.000 0.967 51 D HN 0.317 nan 8.370 nan 0.000 0.464 52 L N 0.854 121.982 121.223 -0.159 0.000 1.994 52 L HA -0.111 4.229 4.340 0.000 0.000 0.208 52 L C 2.242 178.995 176.870 -0.194 0.000 1.071 52 L CA 1.452 56.138 54.840 -0.255 0.000 0.745 52 L CB -0.619 41.058 42.059 -0.638 0.000 0.892 52 L HN 0.003 nan 8.230 nan 0.000 0.431 53 L N -0.091 121.013 121.223 -0.199 0.000 2.191 53 L HA -0.201 4.139 4.340 0.000 0.000 0.212 53 L C 2.455 179.259 176.870 -0.109 0.000 1.103 53 L CA 1.654 56.398 54.840 -0.160 0.000 0.769 53 L CB -0.814 41.150 42.059 -0.158 0.000 0.908 53 L HN 0.451 nan 8.230 nan 0.000 0.438 54 K N -0.441 119.912 120.400 -0.078 0.000 2.432 54 K HA -0.036 4.284 4.320 0.000 0.000 0.196 54 K C 1.408 177.979 176.600 -0.049 0.000 1.038 54 K CA 0.475 56.729 56.287 -0.055 0.000 0.986 54 K CB 0.081 32.562 32.500 -0.032 0.000 0.782 54 K HN 0.180 nan 8.250 nan 0.000 0.485 55 R N 1.114 121.583 120.500 -0.052 0.000 2.427 55 R HA 0.119 4.459 4.340 0.000 0.000 0.262 55 R C -0.296 175.970 176.300 -0.056 0.000 0.943 55 R CA 0.164 56.241 56.100 -0.038 0.000 1.081 55 R CB 0.853 31.142 30.300 -0.018 0.000 1.166 55 R HN 0.028 nan 8.270 nan 0.000 0.534 56 T N 1.443 115.949 114.554 -0.079 0.000 2.947 56 T HA 0.071 4.422 4.350 0.000 0.000 0.337 56 T C -0.451 174.198 174.700 -0.084 0.000 1.139 56 T CA -0.454 61.594 62.100 -0.087 0.000 0.992 56 T CB 1.304 70.097 68.868 -0.124 0.000 1.043 56 T HN -0.097 nan 8.240 nan 0.000 0.498 57 D N 3.030 123.391 120.400 -0.067 0.000 2.608 57 D HA 0.236 4.877 4.640 0.000 0.000 0.224 57 D C -0.082 176.171 176.300 -0.079 0.000 1.123 57 D CA 0.353 54.305 54.000 -0.079 0.000 1.030 57 D CB 0.033 40.799 40.800 -0.058 0.000 1.093 57 D HN 0.411 nan 8.370 nan 0.000 0.497 58 T N 1.083 115.577 114.554 -0.100 0.000 2.840 58 T HA 0.245 4.595 4.350 0.000 0.000 0.317 58 T C -1.147 173.496 174.700 -0.095 0.000 1.401 58 T CA -0.611 61.454 62.100 -0.058 0.000 1.028 58 T CB 0.256 69.143 68.868 0.032 0.000 1.317 58 T HN -0.018 nan 8.240 nan 0.000 0.495 59 Y N 3.322 123.607 120.300 -0.024 0.000 2.544 59 Y HA 0.468 5.018 4.550 -0.001 0.000 0.330 59 Y C 0.511 176.378 175.900 -0.054 0.000 1.136 59 Y CA 0.080 58.159 58.100 -0.035 0.000 1.417 59 Y CB 0.305 38.752 38.460 -0.023 0.000 1.229 59 Y HN 0.547 nan 8.280 nan 0.000 0.532 60 L N 0.092 121.345 121.223 0.051 0.000 2.671 60 L HA 0.671 5.011 4.340 0.000 0.000 0.259 60 L C -1.229 175.610 176.870 -0.052 0.000 1.021 60 L CA -1.335 53.484 54.840 -0.035 0.000 0.871 60 L CB 2.164 44.152 42.059 -0.118 0.000 1.472 60 L HN 0.466 nan 8.230 nan 0.000 0.410 61 E N 1.067 121.212 120.200 -0.092 0.000 2.212 61 E HA 0.737 5.087 4.350 0.000 0.000 0.268 61 E C -1.457 175.045 176.600 -0.164 0.000 0.902 61 E CA -0.863 55.477 56.400 -0.100 0.000 0.779 61 E CB 1.665 31.313 29.700 -0.087 0.000 1.172 61 E HN 0.750 nan 8.360 nan 0.000 0.409 62 M N 2.674 122.169 119.600 -0.174 0.000 2.508 62 M HA 0.431 4.912 4.480 0.000 0.000 0.327 62 M C -0.768 175.317 176.300 -0.358 0.000 1.160 62 M CA -0.717 54.405 55.300 -0.297 0.000 0.980 62 M CB 1.773 34.219 32.600 -0.257 0.000 1.693 62 M HN 0.476 nan 8.290 nan 0.000 0.452 63 D N 0.679 120.713 120.400 -0.609 0.000 2.665 63 D HA 0.641 5.282 4.640 0.000 0.000 0.287 63 D C -1.957 173.829 176.300 -0.856 0.000 1.266 63 D CA -0.198 53.507 54.000 -0.492 0.000 0.830 63 D CB 1.948 42.606 40.800 -0.236 0.000 1.356 63 D HN 0.373 nan 8.370 nan 0.000 0.437 64 F N -0.058 119.882 119.950 -0.016 0.000 2.613 64 F HA 0.580 5.106 4.527 -0.001 0.000 0.310 64 F C 0.042 175.860 175.800 0.030 0.000 1.085 64 F CA -0.710 57.293 58.000 0.005 0.000 0.945 64 F CB 1.923 40.922 39.000 -0.002 0.000 1.298 64 F HN 0.038 nan 8.300 nan 0.000 0.455 65 M N 1.646 121.395 119.600 0.249 0.000 2.644 65 M HA 0.827 5.307 4.480 0.000 0.000 0.304 65 M C -1.136 175.252 176.300 0.148 0.000 1.215 65 M CA -0.943 54.467 55.300 0.183 0.000 0.871 65 M CB 2.583 35.298 32.600 0.192 0.000 1.740 65 M HN 0.689 nan 8.290 nan 0.000 0.464 66 A N 1.664 124.544 122.820 0.100 0.000 2.374 66 A HA 0.862 5.182 4.320 0.000 0.000 0.305 66 A C -0.986 176.621 177.584 0.039 0.000 1.053 66 A CA -0.661 51.411 52.037 0.057 0.000 0.726 66 A CB 1.293 20.311 19.000 0.031 0.000 1.229 66 A HN 0.792 nan 8.150 nan 0.000 0.431 67 V N -0.083 119.841 119.914 0.016 0.000 3.130 67 V HA 1.005 5.125 4.120 0.000 0.000 0.310 67 V C -0.271 175.784 176.094 -0.065 0.000 1.158 67 V CA -0.175 62.113 62.300 -0.020 0.000 1.029 67 V CB 1.598 33.423 31.823 0.003 0.000 1.057 67 V HN 1.712 nan 8.190 nan 0.000 0.436 68 S N 0.410 116.029 115.700 -0.135 0.000 2.588 68 S HA 0.703 5.173 4.470 0.000 0.000 0.275 68 S C -0.377 174.077 174.600 -0.244 0.000 1.130 68 S CA -0.115 57.990 58.200 -0.158 0.000 0.855 68 S CB 1.486 64.596 63.200 -0.150 0.000 1.116 68 S HN 1.766 nan 8.310 nan 0.000 0.472 69 S N 0.174 115.768 115.700 -0.176 0.000 2.576 69 S HA 0.345 4.816 4.470 0.000 0.000 0.276 69 S C -0.210 174.279 174.600 -0.185 0.000 1.339 69 S CA -0.295 57.810 58.200 -0.158 0.000 1.039 69 S CB -0.111 63.044 63.200 -0.075 0.000 0.902 69 S HN 0.661 nan 8.310 nan 0.000 0.516 70 Y N 3.495 123.755 120.300 -0.066 0.000 2.466 70 Y HA 0.312 4.862 4.550 0.000 0.000 0.272 70 Y C 1.660 177.543 175.900 -0.029 0.000 1.169 70 Y CA 0.665 58.735 58.100 -0.050 0.000 1.285 70 Y CB -0.132 38.286 38.460 -0.068 0.000 1.078 70 Y HN 1.056 nan 8.280 nan 0.000 0.523 71 G N -0.541 108.315 108.800 0.094 0.000 2.545 71 G HA2 -0.290 3.670 3.960 0.000 0.000 0.211 71 G HA3 -0.290 3.670 3.960 0.000 0.000 0.211 71 G C 0.773 175.714 174.900 0.069 0.000 1.167 71 G CA 0.041 45.189 45.100 0.079 0.000 1.151 71 G HN 0.282 nan 8.290 nan 0.000 0.581 72 H N 1.744 120.827 119.070 0.022 0.000 2.495 72 H HA -0.006 4.550 4.556 0.000 0.000 0.287 72 H C 2.772 178.102 175.328 0.004 0.000 1.033 72 H CA 2.272 58.325 56.048 0.010 0.000 1.307 72 H CB -0.093 29.672 29.762 0.005 0.000 1.401 72 H HN 0.519 nan 8.280 nan 0.000 0.555 73 S N -0.795 114.938 115.700 0.054 0.000 2.507 73 S HA -0.067 4.403 4.470 0.000 0.000 0.235 73 S C 1.742 176.309 174.600 -0.055 0.000 0.988 73 S CA 1.006 59.205 58.200 -0.001 0.000 0.944 73 S CB -0.321 62.870 63.200 -0.016 0.000 0.762 73 S HN 0.219 nan 8.310 nan 0.000 0.526 74 T N 1.591 116.114 114.554 -0.053 0.000 3.148 74 T HA 0.215 4.565 4.350 0.000 0.000 0.253 74 T C 0.455 175.076 174.700 -0.132 0.000 1.134 74 T CA 0.286 62.338 62.100 -0.080 0.000 1.051 74 T CB -0.036 68.799 68.868 -0.054 0.000 0.959 74 T HN 0.276 nan 8.240 nan 0.000 0.525 75 V N 2.029 121.816 119.914 -0.211 0.000 2.802 75 V HA 0.343 4.463 4.120 0.000 0.000 0.350 75 V C 0.899 176.869 176.094 -0.206 0.000 1.233 75 V CA 0.081 62.223 62.300 -0.264 0.000 1.337 75 V CB -0.367 31.166 31.823 -0.483 0.000 1.497 75 V HN 0.510 nan 8.190 nan 0.000 0.616 76 S N -0.574 115.059 115.700 -0.112 0.000 4.772 76 S HA -0.025 4.445 4.470 0.000 0.000 0.177 76 S C 1.501 176.081 174.600 -0.034 0.000 1.117 76 S CA 0.726 58.894 58.200 -0.054 0.000 1.250 76 S CB 0.646 63.828 63.200 -0.029 0.000 1.749 76 S HN 0.487 nan 8.310 nan 0.000 0.589 77 T N -1.521 113.009 114.554 -0.040 0.000 3.001 77 T HA 0.542 4.892 4.350 0.000 0.000 0.251 77 T C 1.641 176.332 174.700 -0.014 0.000 1.040 77 T CA 1.084 63.178 62.100 -0.010 0.000 0.985 77 T CB 0.255 69.125 68.868 0.004 0.000 1.011 77 T HN 1.790 nan 8.240 nan 0.000 0.509 78 G N 1.613 110.366 108.800 -0.077 0.000 2.157 78 G HA2 -0.270 3.691 3.960 0.000 0.000 0.248 78 G HA3 -0.270 3.691 3.960 0.000 0.000 0.248 78 G C -0.169 174.540 174.900 -0.319 0.000 0.979 78 G CA 0.168 45.208 45.100 -0.100 0.000 0.650 78 G HN 0.855 nan 8.290 nan 0.000 0.529 79 E N 0.503 120.411 120.200 -0.487 0.000 2.480 79 E HA 0.352 4.702 4.350 0.000 0.000 0.258 79 E C 0.756 177.075 176.600 -0.468 0.000 0.984 79 E CA 0.386 56.199 56.400 -0.979 0.000 0.930 79 E CB 0.484 29.880 29.700 -0.506 0.000 0.936 79 E HN 0.933 nan 8.360 nan 0.000 0.466 80 V N 1.420 121.015 119.914 -0.532 0.000 3.074 80 V HA 0.488 4.608 4.120 0.000 0.000 0.314 80 V C -0.437 175.554 176.094 -0.171 0.000 1.117 80 V CA -1.234 60.931 62.300 -0.226 0.000 1.014 80 V CB 1.674 33.405 31.823 -0.155 0.000 1.057 80 V HN 0.652 nan 8.190 nan 0.000 0.438 81 K N 2.031 122.088 120.400 -0.572 0.000 2.297 81 K HA 0.530 4.850 4.320 0.000 0.000 0.286 81 K C -0.696 175.816 176.600 -0.146 0.000 1.053 81 K CA -0.515 55.483 56.287 -0.481 0.000 0.940 81 K CB 0.675 32.681 32.500 -0.824 0.000 1.019 81 K HN 0.743 nan 8.250 nan 0.000 0.475 82 I N 6.979 127.551 120.570 0.003 0.000 2.379 82 I HA -0.018 4.152 4.170 0.000 0.000 0.290 82 I C 0.956 177.085 176.117 0.019 0.000 1.063 82 I CA -0.139 61.186 61.300 0.042 0.000 1.351 82 I CB 0.777 38.836 38.000 0.098 0.000 1.410 82 I HN 0.691 nan 8.210 nan 0.000 0.505 83 L N 5.458 126.686 121.223 0.010 0.000 2.316 83 L HA 0.216 4.556 4.340 0.000 0.000 0.207 83 L C 0.930 177.816 176.870 0.027 0.000 1.070 83 L CA 0.544 55.387 54.840 0.006 0.000 0.820 83 L CB -0.025 42.026 42.059 -0.013 0.000 0.992 83 L HN 0.492 nan 8.230 nan 0.000 0.466 84 K N 0.507 120.935 120.400 0.046 0.000 2.578 84 K HA 0.192 4.512 4.320 0.000 0.000 0.250 84 K C -1.476 175.176 176.600 0.086 0.000 0.955 84 K CA -0.505 55.818 56.287 0.060 0.000 0.825 84 K CB 2.009 34.545 32.500 0.060 0.000 1.151 84 K HN -0.204 nan 8.250 nan 0.000 0.432 85 D N 2.864 123.315 120.400 0.085 0.000 2.432 85 D HA 0.285 4.925 4.640 0.000 0.000 0.258 85 D C 0.093 176.449 176.300 0.094 0.000 1.146 85 D CA -0.426 53.637 54.000 0.104 0.000 1.015 85 D CB 0.911 41.768 40.800 0.095 0.000 1.107 85 D HN 0.452 nan 8.370 nan 0.000 0.529 86 L N 1.466 122.744 121.223 0.092 0.000 2.483 86 L HA 0.025 4.365 4.340 0.000 0.000 0.276 86 L C 1.132 178.020 176.870 0.030 0.000 1.213 86 L CA -0.218 54.648 54.840 0.043 0.000 0.843 86 L CB 0.302 42.359 42.059 -0.002 0.000 1.107 86 L HN 0.367 nan 8.230 nan 0.000 0.487 87 D N -0.220 120.190 120.400 0.016 0.000 2.347 87 D HA -0.017 4.623 4.640 0.000 0.000 0.215 87 D C 0.741 177.040 176.300 -0.002 0.000 0.976 87 D CA 0.758 54.767 54.000 0.015 0.000 0.884 87 D CB 0.321 41.133 40.800 0.020 0.000 0.915 87 D HN 0.529 nan 8.370 nan 0.000 0.526 88 T N -0.890 113.651 114.554 -0.021 0.000 2.901 88 T HA 0.387 4.738 4.350 0.000 0.000 0.293 88 T C -0.554 174.125 174.700 -0.036 0.000 1.084 88 T CA -0.747 61.335 62.100 -0.030 0.000 1.008 88 T CB 1.422 70.263 68.868 -0.045 0.000 1.170 88 T HN -0.018 nan 8.240 nan 0.000 0.509 89 S N 1.452 117.132 115.700 -0.033 0.000 2.585 89 S HA 0.256 4.726 4.470 0.000 0.000 0.273 89 S C 1.277 175.842 174.600 -0.057 0.000 1.339 89 S CA -0.637 57.544 58.200 -0.032 0.000 1.028 89 S CB 0.998 64.181 63.200 -0.027 0.000 0.906 89 S HN 0.491 nan 8.310 nan 0.000 0.528 90 V N 0.865 120.747 119.914 -0.054 0.000 2.649 90 V HA 0.054 4.174 4.120 0.000 0.000 0.248 90 V C 1.420 177.475 176.094 -0.064 0.000 1.054 90 V CA 1.020 63.272 62.300 -0.081 0.000 1.073 90 V CB -1.034 30.766 31.823 -0.037 0.000 0.699 90 V HN 1.012 nan 8.190 nan 0.000 0.463 91 E N 0.719 120.887 120.200 -0.054 0.000 2.694 91 E HA 0.091 4.441 4.350 0.000 0.000 0.250 91 E C 1.311 177.885 176.600 -0.044 0.000 0.963 91 E CA 0.788 57.156 56.400 -0.053 0.000 0.949 91 E CB -0.086 29.580 29.700 -0.056 0.000 0.911 91 E HN 0.503 nan 8.360 nan 0.000 0.500 92 G N 4.279 113.057 108.800 -0.037 0.000 2.184 92 G HA2 -0.274 3.687 3.960 0.000 0.000 0.264 92 G HA3 -0.274 3.687 3.960 0.000 0.000 0.264 92 G C 0.119 175.003 174.900 -0.027 0.000 0.975 92 G CA 0.299 45.382 45.100 -0.028 0.000 0.642 92 G HN 0.493 nan 8.290 nan 0.000 0.536 93 R N 0.932 121.409 120.500 -0.039 0.000 2.457 93 R HA 0.427 4.767 4.340 0.000 0.000 0.284 93 R C -0.573 175.712 176.300 -0.025 0.000 1.024 93 R CA -0.794 55.280 56.100 -0.043 0.000 1.025 93 R CB 0.542 30.794 30.300 -0.081 0.000 1.063 93 R HN 0.203 nan 8.270 nan 0.000 0.493 94 D N 2.669 123.072 120.400 0.004 0.000 2.316 94 D HA 0.192 4.832 4.640 0.000 0.000 0.245 94 D C 0.206 176.503 176.300 -0.006 0.000 1.171 94 D CA -0.036 54.003 54.000 0.065 0.000 0.856 94 D CB 1.149 42.060 40.800 0.185 0.000 1.090 94 D HN 0.125 nan 8.370 nan 0.000 0.476 95 I N 2.940 123.493 120.570 -0.028 0.000 2.359 95 I HA 0.238 4.408 4.170 0.000 0.000 0.294 95 I C 0.051 176.132 176.117 -0.060 0.000 0.987 95 I CA -0.818 60.403 61.300 -0.132 0.000 1.225 95 I CB 1.302 39.155 38.000 -0.245 0.000 1.366 95 I HN 0.167 nan 8.210 nan 0.000 0.466 96 L N 8.295 129.432 121.223 -0.143 0.000 2.345 96 L HA 0.540 4.881 4.340 0.000 0.000 0.274 96 L C -0.556 176.264 176.870 -0.083 0.000 0.999 96 L CA -0.103 54.675 54.840 -0.103 0.000 0.849 96 L CB 0.853 42.735 42.059 -0.295 0.000 1.220 96 L HN 0.352 nan 8.230 nan 0.000 0.422 97 I N 5.665 126.252 120.570 0.028 0.000 2.352 97 I HA 0.324 4.494 4.170 0.000 0.000 0.290 97 I C -0.445 175.720 176.117 0.080 0.000 1.036 97 I CA -0.630 60.711 61.300 0.068 0.000 1.336 97 I CB 1.357 39.458 38.000 0.168 0.000 1.407 97 I HN 0.248 nan 8.210 nan 0.000 0.497 98 V N 5.852 125.797 119.914 0.052 0.000 2.370 98 V HA 0.422 4.542 4.120 0.000 0.000 0.283 98 V C -0.176 176.029 176.094 0.184 0.000 1.023 98 V CA -0.450 61.904 62.300 0.091 0.000 0.857 98 V CB 1.547 33.336 31.823 -0.057 0.000 0.985 98 V HN 0.690 nan 8.190 nan 0.000 0.443 99 E N 2.595 122.969 120.200 0.290 0.000 2.343 99 E HA 0.394 4.745 4.350 0.000 0.000 0.270 99 E C 0.192 176.950 176.600 0.263 0.000 0.895 99 E CA -0.548 55.996 56.400 0.240 0.000 0.767 99 E CB 1.927 31.726 29.700 0.165 0.000 1.248 99 E HN 0.634 nan 8.360 nan 0.000 0.440 100 D N 2.895 123.386 120.400 0.153 0.000 2.162 100 D HA 0.048 4.689 4.640 0.000 0.000 0.205 100 D C 0.718 177.008 176.300 -0.016 0.000 0.964 100 D CA 0.646 54.674 54.000 0.047 0.000 0.847 100 D CB 0.498 41.331 40.800 0.054 0.000 0.988 100 D HN 0.354 nan 8.370 nan 0.000 0.480 101 I N -0.720 119.859 120.570 0.014 0.000 2.841 101 I HA 0.363 4.533 4.170 0.000 0.000 0.298 101 I C -1.687 174.437 176.117 0.012 0.000 1.304 101 I CA -1.072 60.227 61.300 -0.002 0.000 1.019 101 I CB 2.450 40.432 38.000 -0.029 0.000 1.282 101 I HN -0.214 nan 8.210 nan 0.000 0.432 102 I N 6.570 127.147 120.570 0.011 0.000 2.406 102 I HA 0.354 4.524 4.170 0.000 0.000 0.290 102 I C -0.329 175.784 176.117 -0.007 0.000 0.999 102 I CA -0.244 61.065 61.300 0.015 0.000 1.124 102 I CB 1.661 39.680 38.000 0.033 0.000 1.289 102 I HN 0.631 nan 8.210 nan 0.000 0.441 103 D N 2.469 122.859 120.400 -0.018 0.000 3.040 103 D HA -0.030 4.610 4.640 0.000 0.000 0.221 103 D C 1.799 178.089 176.300 -0.018 0.000 1.515 103 D CA 1.044 55.022 54.000 -0.036 0.000 1.379 103 D CB 0.061 40.818 40.800 -0.071 0.000 0.992 103 D HN 0.431 nan 8.370 nan 0.000 0.234 104 S N -0.473 115.216 115.700 -0.019 0.000 2.428 104 S HA 0.162 4.632 4.470 0.000 0.000 0.230 104 S C 1.861 176.462 174.600 0.002 0.000 1.014 104 S CA 1.651 59.846 58.200 -0.009 0.000 0.957 104 S CB -0.152 63.038 63.200 -0.017 0.000 0.784 104 S HN 0.739 nan 8.310 nan 0.000 0.499 105 G N 1.115 109.919 108.800 0.006 0.000 2.184 105 G HA2 -0.291 3.669 3.960 0.000 0.000 0.264 105 G HA3 -0.291 3.669 3.960 0.000 0.000 0.264 105 G C 0.653 175.567 174.900 0.025 0.000 0.975 105 G CA 0.566 45.678 45.100 0.019 0.000 0.642 105 G HN 0.518 nan 8.290 nan 0.000 0.536 106 L N 0.677 121.909 121.223 0.014 0.000 1.976 106 L HA -0.084 4.256 4.340 0.000 0.000 0.209 106 L C 3.362 180.257 176.870 0.042 0.000 1.071 106 L CA 2.719 57.569 54.840 0.017 0.000 0.746 106 L CB -1.142 40.910 42.059 -0.013 0.000 0.890 106 L HN 0.543 nan 8.230 nan 0.000 0.432 107 T N -1.810 112.763 114.554 0.031 0.000 2.746 107 T HA -0.175 4.175 4.350 0.000 0.000 0.267 107 T C 1.898 176.653 174.700 0.092 0.000 1.039 107 T CA 1.068 63.203 62.100 0.058 0.000 1.142 107 T CB -0.629 68.256 68.868 0.028 0.000 0.866 107 T HN 0.189 nan 8.240 nan 0.000 0.444 108 L N 1.121 122.384 121.223 0.066 0.000 2.093 108 L HA -0.060 4.280 4.340 0.000 0.000 0.208 108 L C 3.221 180.118 176.870 0.046 0.000 1.085 108 L CA 1.373 56.251 54.840 0.063 0.000 0.755 108 L CB -0.720 41.382 42.059 0.071 0.000 0.904 108 L HN 0.408 nan 8.230 nan 0.000 0.435 109 S N -0.657 115.076 115.700 0.055 0.000 2.368 109 S HA -0.272 4.198 4.470 0.000 0.000 0.225 109 S C 2.061 176.683 174.600 0.036 0.000 1.030 109 S CA 1.272 59.499 58.200 0.044 0.000 0.999 109 S CB -0.343 62.887 63.200 0.050 0.000 0.844 109 S HN 0.498 nan 8.310 nan 0.000 0.459 110 Y N 1.657 121.923 120.300 -0.057 0.000 2.200 110 Y HA 0.049 4.599 4.550 -0.000 0.000 0.290 110 Y C 1.869 177.672 175.900 -0.162 0.000 1.137 110 Y CA 1.617 59.668 58.100 -0.080 0.000 1.163 110 Y CB -0.339 38.087 38.460 -0.058 0.000 0.988 110 Y HN 0.255 nan 8.280 nan 0.000 0.518 111 L N -1.350 119.732 121.223 -0.235 0.000 2.072 111 L HA -0.172 4.169 4.340 0.000 0.000 0.205 111 L C 2.360 178.777 176.870 -0.755 0.000 1.079 111 L CA 0.870 55.351 54.840 -0.599 0.000 0.752 111 L CB -0.736 41.109 42.059 -0.355 0.000 0.906 111 L HN 0.088 nan 8.230 nan 0.000 0.436 112 V N 0.020 119.769 119.914 -0.274 0.000 2.287 112 V HA -0.313 3.807 4.120 0.000 0.000 0.248 112 V C 1.964 178.003 176.094 -0.090 0.000 1.053 112 V CA 2.046 64.307 62.300 -0.065 0.000 1.027 112 V CB -0.482 31.360 31.823 0.033 0.000 0.646 112 V HN 0.442 nan 8.190 nan 0.000 0.447 113 D N -0.566 119.746 120.400 -0.147 0.000 2.277 113 D HA -0.064 4.576 4.640 0.000 0.000 0.208 113 D C 1.837 178.051 176.300 -0.143 0.000 0.962 113 D CA 0.597 54.536 54.000 -0.101 0.000 0.865 113 D CB -0.062 40.692 40.800 -0.077 0.000 0.939 113 D HN 0.375 nan 8.370 nan 0.000 0.510 114 L N -0.128 120.877 121.223 -0.364 0.000 2.056 114 L HA -0.090 4.251 4.340 0.000 0.000 0.207 114 L C 1.750 178.582 176.870 -0.064 0.000 1.078 114 L CA 1.501 56.147 54.840 -0.324 0.000 0.749 114 L CB -0.550 41.122 42.059 -0.645 0.000 0.901 114 L HN -0.168 nan 8.230 nan 0.000 0.433 115 F N 0.375 120.308 119.950 -0.029 0.000 2.171 115 F HA -0.121 4.406 4.527 0.000 0.000 0.300 115 F C 2.373 178.162 175.800 -0.017 0.000 1.090 115 F CA 1.213 59.202 58.000 -0.019 0.000 1.293 115 F CB -1.088 37.902 39.000 -0.017 0.000 1.013 115 F HN 0.077 nan 8.300 nan 0.000 0.486 116 K N -0.882 119.612 120.400 0.158 0.000 2.097 116 K HA -0.217 4.103 4.320 0.000 0.000 0.205 116 K C 2.035 178.680 176.600 0.075 0.000 1.050 116 K CA 1.457 57.801 56.287 0.095 0.000 0.938 116 K CB -0.631 31.914 32.500 0.075 0.000 0.718 116 K HN 0.292 nan 8.250 nan 0.000 0.442 117 Y N 2.022 122.321 120.300 -0.001 0.000 2.274 117 Y HA -0.135 4.415 4.550 0.000 0.000 0.290 117 Y C 1.389 177.299 175.900 0.016 0.000 1.145 117 Y CA 1.362 59.456 58.100 -0.009 0.000 1.203 117 Y CB -0.015 38.419 38.460 -0.044 0.000 0.984 117 Y HN -0.139 nan 8.280 nan 0.000 0.533 118 R N 1.074 121.420 120.500 -0.255 0.000 2.319 118 R HA 0.049 4.389 4.340 0.000 0.000 0.204 118 R C 0.052 176.251 176.300 -0.169 0.000 0.954 118 R CA 0.491 56.427 56.100 -0.274 0.000 1.066 118 R CB -0.195 30.093 30.300 -0.019 0.000 0.991 118 R HN 0.228 nan 8.270 nan 0.000 0.486 119 K N -0.505 119.815 120.400 -0.133 0.000 3.161 119 K HA -0.162 4.158 4.320 0.000 0.000 0.270 119 K C -0.388 176.191 176.600 -0.035 0.000 1.115 119 K CA 0.315 56.555 56.287 -0.078 0.000 0.789 119 K CB -1.657 30.782 32.500 -0.102 0.000 1.256 119 K HN 0.360 nan 8.250 nan 0.000 0.492 120 A N 1.171 123.990 122.820 -0.001 0.000 2.466 120 A HA 0.053 4.373 4.320 0.000 0.000 0.238 120 A C 1.347 178.935 177.584 0.006 0.000 1.074 120 A CA 0.573 52.612 52.037 0.002 0.000 0.774 120 A CB 0.472 19.493 19.000 0.035 0.000 1.015 120 A HN 0.428 nan 8.150 nan 0.000 0.498 121 K N 0.095 120.497 120.400 0.003 0.000 2.155 121 K HA -0.013 4.307 4.320 0.000 0.000 0.203 121 K C 0.256 176.870 176.600 0.025 0.000 1.052 121 K CA 1.392 57.685 56.287 0.009 0.000 0.948 121 K CB -0.088 32.416 32.500 0.007 0.000 0.728 121 K HN 0.940 nan 8.250 nan 0.000 0.448 122 S N -1.461 114.263 115.700 0.041 0.000 2.578 122 S HA 0.444 4.915 4.470 0.000 0.000 0.272 122 S C -1.224 173.425 174.600 0.083 0.000 1.145 122 S CA -1.148 57.089 58.200 0.061 0.000 0.835 122 S CB 2.139 65.379 63.200 0.067 0.000 1.104 122 S HN -0.148 nan 8.310 nan 0.000 0.458 123 V N 1.601 121.576 119.914 0.102 0.000 2.569 123 V HA 0.657 4.778 4.120 0.000 0.000 0.301 123 V C -0.557 175.622 176.094 0.141 0.000 1.044 123 V CA -0.530 61.848 62.300 0.130 0.000 0.874 123 V CB 1.616 33.543 31.823 0.174 0.000 1.002 123 V HN 0.980 nan 8.190 nan 0.000 0.424 124 K N 4.063 124.567 120.400 0.173 0.000 2.444 124 K HA 0.799 5.119 4.320 0.000 0.000 0.252 124 K C -1.514 175.210 176.600 0.207 0.000 0.993 124 K CA -0.838 55.567 56.287 0.198 0.000 0.847 124 K CB 3.077 35.754 32.500 0.296 0.000 1.340 124 K HN 0.497 nan 8.250 nan 0.000 0.446 125 I N 1.362 122.062 120.570 0.218 0.000 2.498 125 I HA 0.318 4.488 4.170 0.000 0.000 0.290 125 I C -1.181 175.127 176.117 0.318 0.000 1.032 125 I CA -1.133 60.298 61.300 0.219 0.000 1.073 125 I CB 2.156 40.252 38.000 0.161 0.000 1.251 125 I HN 0.196 nan 8.210 nan 0.000 0.426 126 V N 5.569 125.665 119.914 0.304 0.000 2.448 126 V HA 0.623 4.743 4.120 0.000 0.000 0.295 126 V C -0.637 175.672 176.094 0.359 0.000 1.025 126 V CA 0.105 62.621 62.300 0.359 0.000 0.859 126 V CB 1.932 33.886 31.823 0.218 0.000 0.988 126 V HN 0.827 nan 8.190 nan 0.000 0.431 127 T N 5.719 120.459 114.554 0.311 0.000 2.861 127 T HA 0.391 4.741 4.350 0.000 0.000 0.287 127 T C 0.441 175.152 174.700 0.018 0.000 1.003 127 T CA -0.280 61.944 62.100 0.208 0.000 0.977 127 T CB 1.564 70.501 68.868 0.115 0.000 0.996 127 T HN 0.717 nan 8.240 nan 0.000 0.448 128 L N 5.369 126.338 121.223 -0.425 0.000 2.027 128 L HA 0.418 4.758 4.340 0.000 0.000 0.206 128 L C 0.052 176.854 176.870 -0.113 0.000 1.074 128 L CA 1.789 56.226 54.840 -0.672 0.000 0.745 128 L CB -0.259 41.164 42.059 -1.059 0.000 0.898 128 L HN 0.602 nan 8.230 nan 0.000 0.433 129 L N -0.469 120.714 121.223 -0.067 0.000 2.354 129 L HA 0.463 4.804 4.340 0.000 0.000 0.269 129 L C -1.265 175.617 176.870 0.020 0.000 1.005 129 L CA -0.816 54.039 54.840 0.026 0.000 0.819 129 L CB 1.739 43.796 42.059 -0.004 0.000 1.311 129 L HN -0.089 nan 8.230 nan 0.000 0.423 130 D N 1.278 121.700 120.400 0.036 0.000 2.788 130 D HA 0.283 4.923 4.640 0.000 0.000 0.247 130 D C -1.072 175.236 176.300 0.013 0.000 1.236 130 D CA -0.512 53.502 54.000 0.024 0.000 0.898 130 D CB 1.669 42.489 40.800 0.033 0.000 1.401 130 D HN 0.313 nan 8.370 nan 0.000 0.549 131 K N 5.156 125.552 120.400 -0.006 0.000 2.432 131 K HA 0.263 4.583 4.320 0.000 0.000 0.226 131 K C -1.713 174.887 176.600 0.001 0.000 1.057 131 K CA -1.572 54.706 56.287 -0.015 0.000 1.034 131 K CB 1.770 34.232 32.500 -0.064 0.000 1.561 131 K HN 0.268 nan 8.250 nan 0.000 0.492 132 P HA -0.188 nan 4.420 nan 0.000 0.220 132 P C 1.083 178.397 177.300 0.022 0.000 1.148 132 P CA 1.259 64.369 63.100 0.018 0.000 0.803 132 P CB 0.033 31.745 31.700 0.019 0.000 0.782 133 T N -4.244 110.329 114.554 0.032 0.000 3.118 133 T HA 0.087 4.437 4.350 0.000 0.000 0.260 133 T C 1.996 176.726 174.700 0.049 0.000 1.139 133 T CA 0.941 63.066 62.100 0.043 0.000 1.085 133 T CB -1.152 67.752 68.868 0.060 0.000 0.934 133 T HN 0.097 nan 8.240 nan 0.000 0.518 134 G N 1.202 110.024 108.800 0.036 0.000 2.712 134 G HA2 0.060 4.020 3.960 0.000 0.000 0.212 134 G HA3 0.060 4.020 3.960 0.000 0.000 0.212 134 G C 0.740 175.650 174.900 0.017 0.000 1.142 134 G CA -0.629 44.488 45.100 0.029 0.000 0.789 134 G HN 0.291 nan 8.290 nan 0.000 0.535 135 R N 0.779 121.288 120.500 0.015 0.000 2.537 135 R HA 0.086 4.427 4.340 0.000 0.000 0.281 135 R C 0.671 176.979 176.300 0.012 0.000 0.988 135 R CA 0.427 56.534 56.100 0.012 0.000 1.077 135 R CB 0.438 30.747 30.300 0.014 0.000 0.932 135 R HN 0.332 nan 8.270 nan 0.000 0.409 136 K N 0.467 120.872 120.400 0.008 0.000 2.380 136 K HA 0.163 4.483 4.320 0.000 0.000 0.198 136 K C 0.411 177.015 176.600 0.007 0.000 1.070 136 K CA 0.008 56.298 56.287 0.006 0.000 1.040 136 K CB 1.054 33.553 32.500 -0.002 0.000 0.903 136 K HN 0.264 nan 8.250 nan 0.000 0.549 137 V N 1.665 121.585 119.914 0.010 0.000 3.114 137 V HA 0.225 4.345 4.120 0.000 0.000 0.308 137 V C -1.958 174.145 176.094 0.015 0.000 1.168 137 V CA -0.960 61.348 62.300 0.013 0.000 1.015 137 V CB 2.268 34.101 31.823 0.017 0.000 1.050 137 V HN 0.064 nan 8.190 nan 0.000 0.433 138 D N 4.560 124.969 120.400 0.015 0.000 2.343 138 D HA 0.550 5.190 4.640 0.000 0.000 0.255 138 D C -0.659 175.651 176.300 0.018 0.000 1.187 138 D CA 0.512 54.520 54.000 0.015 0.000 0.875 138 D CB 1.173 41.981 40.800 0.013 0.000 1.136 138 D HN 0.429 nan 8.370 nan 0.000 0.469 139 L N 2.233 123.467 121.223 0.018 0.000 2.710 139 L HA 0.242 4.582 4.340 0.000 0.000 0.262 139 L C -1.519 175.364 176.870 0.021 0.000 0.940 139 L CA -0.640 54.213 54.840 0.022 0.000 0.944 139 L CB 1.186 43.262 42.059 0.029 0.000 1.348 139 L HN 0.361 nan 8.230 nan 0.000 0.425 140 K N 4.406 124.817 120.400 0.017 0.000 2.307 140 K HA 0.929 5.249 4.320 0.000 0.000 0.263 140 K C -0.313 176.296 176.600 0.016 0.000 0.973 140 K CA -0.501 55.793 56.287 0.012 0.000 0.846 140 K CB 1.948 34.447 32.500 -0.000 0.000 1.100 140 K HN 0.578 nan 8.250 nan 0.000 0.438 141 A N 2.648 125.484 122.820 0.027 0.000 2.425 141 A HA 0.066 4.386 4.320 0.000 0.000 0.242 141 A C 0.254 177.835 177.584 -0.005 0.000 1.077 141 A CA -0.410 51.654 52.037 0.046 0.000 0.781 141 A CB 0.125 19.172 19.000 0.079 0.000 1.020 141 A HN 0.936 nan 8.150 nan 0.000 0.494 142 D N -0.699 119.684 120.400 -0.027 0.000 2.249 142 D HA 0.055 4.695 4.640 0.000 0.000 0.205 142 D C -0.693 175.312 176.300 -0.492 0.000 0.962 142 D CA 1.591 55.432 54.000 -0.265 0.000 0.860 142 D CB 0.119 40.743 40.800 -0.292 0.000 0.955 142 D HN 0.601 nan 8.370 nan 0.000 0.505 143 Y N -0.230 120.113 120.300 0.070 0.000 2.421 143 Y HA 0.431 4.981 4.550 0.001 0.000 0.339 143 Y C -0.415 175.525 175.900 0.067 0.000 0.996 143 Y CA -0.989 57.151 58.100 0.068 0.000 1.046 143 Y CB 2.343 40.860 38.460 0.095 0.000 1.226 143 Y HN -0.410 nan 8.280 nan 0.000 0.445 144 V N 2.057 122.066 119.914 0.159 0.000 2.623 144 V HA 0.444 4.564 4.120 0.000 0.000 0.304 144 V C 0.549 176.631 176.094 -0.020 0.000 1.054 144 V CA -0.395 61.950 62.300 0.075 0.000 0.882 144 V CB 1.640 33.483 31.823 0.033 0.000 1.002 144 V HN 1.071 nan 8.190 nan 0.000 0.424 145 G N 3.706 112.467 108.800 -0.066 0.000 2.454 145 G HA2 0.065 4.025 3.960 0.000 0.000 0.214 145 G HA3 0.065 4.025 3.960 0.000 0.000 0.214 145 G C 0.049 174.509 174.900 -0.734 0.000 1.217 145 G CA 0.959 45.851 45.100 -0.346 0.000 0.799 145 G HN 0.461 nan 8.290 nan 0.000 0.538 146 F N -0.796 119.139 119.950 -0.025 0.000 2.591 146 F HA 0.464 4.991 4.527 0.000 0.000 0.309 146 F C -0.440 175.349 175.800 -0.020 0.000 1.098 146 F CA -0.880 57.108 58.000 -0.021 0.000 0.937 146 F CB 2.181 41.160 39.000 -0.035 0.000 1.250 146 F HN -0.278 nan 8.300 nan 0.000 0.447 147 T N 3.266 117.919 114.554 0.166 0.000 2.744 147 T HA 0.582 4.932 4.350 0.000 0.000 0.291 147 T C -0.487 174.269 174.700 0.093 0.000 0.957 147 T CA -0.565 61.591 62.100 0.094 0.000 1.002 147 T CB 0.845 69.749 68.868 0.059 0.000 0.919 147 T HN 0.507 nan 8.240 nan 0.000 0.468 148 V N 2.932 122.881 119.914 0.057 0.000 2.815 148 V HA 0.832 4.952 4.120 0.000 0.000 0.314 148 V C -2.434 173.671 176.094 0.019 0.000 1.064 148 V CA -2.510 59.808 62.300 0.031 0.000 0.952 148 V CB 1.573 33.397 31.823 0.001 0.000 1.020 148 V HN 0.564 nan 8.190 nan 0.000 0.439 149 P HA 0.193 nan 4.420 nan 0.000 0.312 149 P C -0.543 176.785 177.300 0.047 0.000 1.308 149 P CA -0.286 62.842 63.100 0.047 0.000 0.743 149 P CB 0.475 32.208 31.700 0.055 0.000 1.364 150 H N 1.042 120.112 119.070 -0.000 0.000 2.923 150 H HA 0.181 4.737 4.556 0.001 0.000 0.251 150 H C -0.384 174.945 175.328 0.001 0.000 1.741 150 H CA 0.236 56.278 56.048 -0.009 0.000 1.387 150 H CB -0.482 29.277 29.762 -0.005 0.000 1.740 150 H HN 0.228 nan 8.280 nan 0.000 0.544 151 E N 2.836 123.045 120.200 0.016 0.000 2.207 151 E HA 0.069 4.420 4.350 0.000 0.000 0.270 151 E C -0.785 175.807 176.600 -0.013 0.000 0.927 151 E CA -1.056 55.378 56.400 0.057 0.000 0.799 151 E CB 2.023 31.746 29.700 0.039 0.000 1.172 151 E HN 0.400 nan 8.360 nan 0.000 0.404 152 F N 3.098 122.983 119.950 -0.109 0.000 2.439 152 F HA 0.110 4.637 4.527 0.000 0.000 0.356 152 F C 0.189 175.882 175.800 -0.179 0.000 1.161 152 F CA -0.680 57.178 58.000 -0.236 0.000 1.151 152 F CB 0.263 38.973 39.000 -0.483 0.000 1.222 152 F HN 0.120 nan 8.300 nan 0.000 0.558 153 V N 5.526 125.445 119.914 0.009 0.000 2.612 153 V HA 0.847 4.967 4.120 0.000 0.000 0.301 153 V C -0.560 175.564 176.094 0.050 0.000 1.046 153 V CA -0.550 61.766 62.300 0.026 0.000 0.946 153 V CB 1.128 32.928 31.823 -0.037 0.000 1.003 153 V HN 0.576 nan 8.190 nan 0.000 0.459 154 V N 0.156 120.089 119.914 0.032 0.000 3.181 154 V HA 1.117 5.237 4.120 0.000 0.000 0.308 154 V C 0.192 176.291 176.094 0.007 0.000 1.214 154 V CA -0.200 62.118 62.300 0.030 0.000 1.053 154 V CB 1.008 32.799 31.823 -0.054 0.000 1.069 154 V HN 2.675 nan 8.190 nan 0.000 0.441 155 G N -0.062 108.761 108.800 0.039 0.000 2.629 155 G HA2 0.238 4.198 3.960 0.000 0.000 0.686 155 G HA3 0.238 4.198 3.960 0.000 0.000 0.686 155 G C -0.582 174.378 174.900 0.100 0.000 1.232 155 G CA 0.246 45.342 45.100 -0.007 0.000 0.803 155 G HN 2.548 nan 8.290 nan 0.000 0.638 156 Y N -0.127 120.132 120.300 -0.067 0.000 3.037 156 Y HA -0.062 4.489 4.550 0.001 0.000 0.204 156 Y C 1.989 177.903 175.900 0.023 0.000 1.275 156 Y CA 3.355 61.448 58.100 -0.011 0.000 1.066 156 Y CB -0.987 37.469 38.460 -0.007 0.000 1.305 156 Y HN 2.799 nan 8.280 nan 0.000 0.499 157 G N -0.586 108.198 108.800 -0.026 0.000 2.279 157 G HA2 -0.282 3.678 3.960 0.000 0.000 0.223 157 G HA3 -0.282 3.678 3.960 0.000 0.000 0.223 157 G C 0.117 175.029 174.900 0.020 0.000 1.015 157 G CA -0.151 44.929 45.100 -0.033 0.000 0.621 157 G HN 0.540 nan 8.290 nan 0.000 0.506 158 L N 2.882 124.134 121.223 0.048 0.000 2.319 158 L HA 0.491 4.831 4.340 0.000 0.000 0.280 158 L C 0.307 177.238 176.870 0.103 0.000 1.099 158 L CA -0.381 54.491 54.840 0.054 0.000 0.828 158 L CB 0.815 42.897 42.059 0.039 0.000 1.150 158 L HN 0.506 nan 8.230 nan 0.000 0.442 159 D N 2.331 122.801 120.400 0.117 0.000 2.414 159 D HA 0.253 4.893 4.640 0.000 0.000 0.241 159 D C -1.383 175.099 176.300 0.303 0.000 1.008 159 D CA -0.471 53.648 54.000 0.198 0.000 1.001 159 D CB 2.318 43.188 40.800 0.116 0.000 1.277 159 D HN 0.330 nan 8.370 nan 0.000 0.538 160 Y N 0.355 120.823 120.300 0.279 0.000 2.322 160 Y HA 0.236 4.786 4.550 0.001 0.000 0.324 160 Y C -0.165 175.887 175.900 0.254 0.000 1.027 160 Y CA -0.808 57.466 58.100 0.291 0.000 1.179 160 Y CB 0.971 39.604 38.460 0.289 0.000 1.136 160 Y HN 0.626 nan 8.280 nan 0.000 0.449 161 K N 5.309 125.449 120.400 -0.435 0.000 3.077 161 K HA -0.267 4.053 4.320 0.000 0.000 0.264 161 K C -0.020 176.513 176.600 -0.111 0.000 1.008 161 K CA 1.145 57.235 56.287 -0.328 0.000 0.740 161 K CB -0.640 31.593 32.500 -0.445 0.000 1.273 161 K HN 0.908 nan 8.250 nan 0.000 0.477 162 E N -2.515 117.660 120.200 -0.042 0.000 3.916 162 E HA -0.236 4.114 4.350 0.000 0.000 0.331 162 E C -0.046 176.551 176.600 -0.006 0.000 0.729 162 E CA 1.615 58.005 56.400 -0.017 0.000 1.222 162 E CB -0.918 28.757 29.700 -0.040 0.000 1.633 162 E HN 0.726 nan 8.360 nan 0.000 0.437 163 Q N -1.552 118.258 119.800 0.018 0.000 2.194 163 Q HA 0.485 4.825 4.340 0.000 0.000 0.245 163 Q C 0.176 176.226 176.000 0.083 0.000 0.993 163 Q CA -0.523 55.231 55.803 -0.082 0.000 0.930 163 Q CB 0.687 29.240 28.738 -0.308 0.000 1.238 163 Q HN 0.123 nan 8.270 nan 0.000 0.486 164 Y N -1.946 118.375 120.300 0.034 0.000 4.894 164 Y HA -0.329 4.222 4.550 0.000 0.000 0.270 164 Y C 1.373 177.267 175.900 -0.010 0.000 0.930 164 Y CA 1.023 59.134 58.100 0.018 0.000 1.814 164 Y CB -1.314 37.179 38.460 0.056 0.000 1.235 164 Y HN 0.601 nan 8.280 nan 0.000 0.480 165 R N 1.171 121.732 120.500 0.102 0.000 2.159 165 R HA -0.132 4.208 4.340 0.000 0.000 0.237 165 R C 1.625 177.934 176.300 0.016 0.000 1.131 165 R CA 1.469 57.599 56.100 0.049 0.000 0.982 165 R CB -0.401 29.907 30.300 0.014 0.000 0.868 165 R HN 0.687 nan 8.270 nan 0.000 0.453 166 N N 1.204 119.908 118.700 0.006 0.000 2.521 166 N HA -0.065 4.676 4.740 0.000 0.000 0.188 166 N C 0.409 175.920 175.510 0.001 0.000 1.146 166 N CA 0.278 53.327 53.050 -0.002 0.000 0.893 166 N CB -0.084 38.396 38.487 -0.012 0.000 0.975 166 N HN 0.154 nan 8.380 nan 0.000 0.451 167 L N 1.846 123.049 121.223 -0.033 0.000 2.485 167 L HA 0.098 4.438 4.340 0.000 0.000 0.275 167 L C -1.035 175.786 176.870 -0.082 0.000 1.207 167 L CA -1.071 53.668 54.840 -0.169 0.000 0.855 167 L CB 0.554 42.335 42.059 -0.464 0.000 1.114 167 L HN -0.016 nan 8.230 nan 0.000 0.485 168 P HA -0.006 nan 4.420 nan 0.000 0.253 168 P C -0.947 176.418 177.300 0.109 0.000 1.260 168 P CA 0.612 63.798 63.100 0.143 0.000 0.800 168 P CB -0.004 31.796 31.700 0.166 0.000 1.162 169 Y N -3.402 116.926 120.300 0.048 0.000 2.669 169 Y HA 0.680 5.230 4.550 0.001 0.000 0.335 169 Y C -0.897 174.994 175.900 -0.016 0.000 1.116 169 Y CA -1.937 56.129 58.100 -0.057 0.000 1.081 169 Y CB 0.510 38.938 38.460 -0.053 0.000 1.297 169 Y HN -0.433 nan 8.280 nan 0.000 0.484 170 V N 1.781 121.767 119.914 0.119 0.000 2.370 170 V HA 0.775 4.896 4.120 0.000 0.000 0.283 170 V C 0.225 176.431 176.094 0.186 0.000 1.023 170 V CA 0.011 62.345 62.300 0.056 0.000 0.857 170 V CB 0.703 32.499 31.823 -0.045 0.000 0.985 170 V HN 1.091 nan 8.190 nan 0.000 0.443 171 G N 3.282 112.183 108.800 0.167 0.000 2.600 171 G HA2 0.658 4.618 3.960 0.000 0.000 0.303 171 G HA3 0.658 4.618 3.960 0.000 0.000 0.303 171 G C -1.237 173.708 174.900 0.075 0.000 1.253 171 G CA -0.643 44.574 45.100 0.194 0.000 0.974 171 G HN 0.488 nan 8.290 nan 0.000 0.483 172 V N 1.008 120.958 119.914 0.060 0.000 2.407 172 V HA 0.315 4.435 4.120 0.000 0.000 0.278 172 V C 0.021 176.125 176.094 0.016 0.000 1.037 172 V CA -0.690 61.639 62.300 0.048 0.000 0.900 172 V CB 1.235 33.088 31.823 0.050 0.000 0.983 172 V HN 0.610 nan 8.190 nan 0.000 0.459 173 L N 5.862 127.077 121.223 -0.013 0.000 2.380 173 L HA 0.323 4.663 4.340 0.000 0.000 0.273 173 L C 0.557 177.408 176.870 -0.030 0.000 1.138 173 L CA 0.219 54.989 54.840 -0.116 0.000 0.832 173 L CB 0.502 42.372 42.059 -0.316 0.000 1.124 173 L HN 0.554 nan 8.230 nan 0.000 0.454 174 K N 6.451 126.796 120.400 -0.092 0.000 2.448 174 K HA 0.063 4.384 4.320 0.000 0.000 0.278 174 K C -1.676 174.747 176.600 -0.295 0.000 1.009 174 K CA -1.080 55.137 56.287 -0.118 0.000 0.995 174 K CB 0.254 32.691 32.500 -0.105 0.000 0.917 174 K HN 0.456 nan 8.250 nan 0.000 0.481 175 P HA -0.289 nan 4.420 nan 0.000 0.216 175 P C 1.483 178.276 177.300 -0.846 0.000 1.154 175 P CA 1.341 63.956 63.100 -0.808 0.000 0.865 175 P CB 0.173 31.652 31.700 -0.367 0.000 0.789 176 S N -0.891 114.549 115.700 -0.433 0.000 2.380 176 S HA -0.194 4.277 4.470 0.000 0.000 0.229 176 S C 1.895 176.315 174.600 -0.300 0.000 1.043 176 S CA 1.958 59.980 58.200 -0.296 0.000 1.038 176 S CB -1.227 61.874 63.200 -0.166 0.000 0.872 176 S HN -0.105 nan 8.310 nan 0.000 0.456 177 V N 1.054 120.776 119.914 -0.319 0.000 2.407 177 V HA -0.138 3.982 4.120 0.000 0.000 0.248 177 V C 2.185 178.129 176.094 -0.250 0.000 1.055 177 V CA 2.101 64.274 62.300 -0.212 0.000 1.049 177 V CB -1.090 30.630 31.823 -0.171 0.000 0.662 177 V HN 0.893 nan 8.190 nan 0.000 0.455 178 Y N -1.749 118.264 120.300 -0.479 0.000 2.444 178 Y HA 0.526 5.076 4.550 0.000 0.000 0.249 178 Y C 1.166 176.967 175.900 -0.166 0.000 1.134 178 Y CA -0.406 57.400 58.100 -0.490 0.000 1.261 178 Y CB -0.398 37.386 38.460 -1.127 0.000 1.143 178 Y HN 0.074 nan 8.280 nan 0.000 0.523 179 S N 0.000 115.433 115.700 -0.446 0.000 2.498 179 S HA 0.000 4.470 4.470 0.000 0.000 0.327 179 S CA 0.000 58.070 58.200 -0.217 0.000 1.107 179 S CB 0.000 63.000 63.200 -0.333 0.000 0.593 179 S HN 0.000 nan 8.310 nan 0.000 0.517