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 2nnw_1_D DATA FIRST_RESID 1 DATA SEQUENCE MVEVKKHKFP GVYVVIDDDG SEKIATKNLV PGQRVYGERV IKWEGEEYRI DATA SEQUENCE WNPHRSKLGA AIVNGLKNFP IKPGKSVLYL GIASGTTASH VSDIVGWEGK DATA SEQUENCE IYGIEFSPRV LRELVPIVEE RRNIIPILGD ATKPEEYRAL VTKVDVIFED DATA SEQUENCE VAQPTQAKIL IDNAKAYLKR GGYGMIAVKS RSIDVTKEPE QVFKEVEREL DATA SEQUENCE SEYFEVIERL NLEPYEKDHA LFVVRKP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.336 176.300 0.060 0.000 1.140 1 M CA 0.000 55.328 55.300 0.048 0.000 0.988 1 M CB 0.000 32.621 32.600 0.034 0.000 1.302 2 V N -0.411 119.550 119.914 0.080 0.000 2.963 2 V HA 0.612 4.732 4.120 0.000 0.000 0.306 2 V C -0.154 176.028 176.094 0.146 0.000 1.077 2 V CA 0.287 62.638 62.300 0.084 0.000 1.124 2 V CB 1.356 33.242 31.823 0.105 0.000 0.987 2 V HN 0.716 nan 8.190 nan 0.000 0.487 3 E N 1.446 121.648 120.200 0.003 0.000 2.478 3 E HA 0.563 4.913 4.350 0.000 0.000 0.293 3 E C -2.176 174.090 176.600 -0.556 0.000 1.011 3 E CA -0.585 55.778 56.400 -0.061 0.000 0.834 3 E CB 2.276 32.038 29.700 0.103 0.000 1.226 3 E HN 0.673 nan 8.360 nan 0.000 0.419 4 V N 3.953 123.057 119.914 -1.350 0.000 2.680 4 V HA 0.648 4.768 4.120 0.000 0.000 0.309 4 V C -0.561 175.179 176.094 -0.590 0.000 1.052 4 V CA -0.522 61.076 62.300 -1.171 0.000 0.908 4 V CB 1.870 32.511 31.823 -1.969 0.000 1.001 4 V HN 0.696 nan 8.190 nan 0.000 0.431 5 K N 1.949 122.172 120.400 -0.294 0.000 2.509 5 K HA 0.726 5.046 4.320 0.000 0.000 0.266 5 K C -0.981 175.597 176.600 -0.037 0.000 0.987 5 K CA -1.158 55.079 56.287 -0.084 0.000 0.868 5 K CB 2.141 34.611 32.500 -0.049 0.000 1.421 5 K HN 0.301 nan 8.250 nan 0.000 0.444 6 K N 0.859 121.240 120.400 -0.032 0.000 2.188 6 K HA 0.051 4.371 4.320 0.000 0.000 0.246 6 K C -0.761 175.791 176.600 -0.080 0.000 1.026 6 K CA 0.339 56.552 56.287 -0.124 0.000 0.871 6 K CB 0.305 32.745 32.500 -0.101 0.000 1.042 6 K HN 0.737 nan 8.250 nan 0.000 0.509 7 H N 0.485 119.429 119.070 -0.210 0.000 2.961 7 H HA 0.238 4.794 4.556 0.000 0.000 0.371 7 H C 0.066 175.289 175.328 -0.175 0.000 1.190 7 H CA -0.430 55.512 56.048 -0.177 0.000 1.138 7 H CB 1.374 31.052 29.762 -0.140 0.000 1.816 7 H HN 0.620 nan 8.280 nan 0.000 0.551 8 K N 2.157 122.109 120.400 -0.746 0.000 2.071 8 K HA -0.161 4.159 4.320 0.000 0.000 0.217 8 K C 0.366 176.974 176.600 0.014 0.000 1.054 8 K CA 1.660 57.676 56.287 -0.450 0.000 0.937 8 K CB -0.179 31.822 32.500 -0.831 0.000 0.719 8 K HN 0.255 nan 8.250 nan 0.000 0.454 9 F N 2.191 122.353 119.950 0.354 0.000 2.438 9 F HA 0.158 4.685 4.527 0.000 0.000 0.356 9 F C -1.980 173.923 175.800 0.171 0.000 1.099 9 F CA -3.050 55.126 58.000 0.293 0.000 1.185 9 F CB 0.450 39.686 39.000 0.393 0.000 1.115 9 F HN -0.196 nan 8.300 nan 0.000 0.526 10 P HA 0.065 nan 4.420 nan 0.000 0.263 10 P C 0.706 178.089 177.300 0.138 0.000 1.195 10 P CA 0.991 64.166 63.100 0.126 0.000 0.762 10 P CB 0.703 32.447 31.700 0.075 0.000 0.799 11 G N 1.273 110.132 108.800 0.099 0.000 2.232 11 G HA2 -0.193 3.767 3.960 0.000 0.000 0.226 11 G HA3 -0.193 3.767 3.960 0.000 0.000 0.226 11 G C 0.010 175.108 174.900 0.330 0.000 0.996 11 G CA -0.103 45.121 45.100 0.208 0.000 0.626 11 G HN 0.521 nan 8.290 nan 0.000 0.509 12 V N 0.657 120.701 119.914 0.216 0.000 2.612 12 V HA 0.792 4.912 4.120 0.000 0.000 0.301 12 V C -0.233 175.878 176.094 0.028 0.000 1.046 12 V CA -0.682 61.752 62.300 0.224 0.000 0.946 12 V CB 1.437 33.268 31.823 0.013 0.000 1.003 12 V HN 0.286 nan 8.190 nan 0.000 0.459 13 Y N 0.900 121.253 120.300 0.088 0.000 2.524 13 Y HA 0.632 5.182 4.550 0.000 0.000 0.347 13 Y C -0.220 175.662 175.900 -0.031 0.000 1.005 13 Y CA -1.073 57.049 58.100 0.038 0.000 1.025 13 Y CB 2.253 40.704 38.460 -0.015 0.000 1.275 13 Y HN 0.346 nan 8.280 nan 0.000 0.460 14 V N 3.499 123.462 119.914 0.082 0.000 2.539 14 V HA 0.659 4.779 4.120 0.000 0.000 0.292 14 V C -0.603 175.431 176.094 -0.100 0.000 1.045 14 V CA -0.766 61.537 62.300 0.006 0.000 0.945 14 V CB 1.572 33.400 31.823 0.009 0.000 0.993 14 V HN 0.548 nan 8.190 nan 0.000 0.464 15 V N 5.887 125.735 119.914 -0.111 0.000 2.668 15 V HA 0.660 4.780 4.120 0.000 0.000 0.304 15 V C -1.076 174.949 176.094 -0.115 0.000 1.071 15 V CA -0.607 61.587 62.300 -0.178 0.000 0.894 15 V CB 1.919 33.612 31.823 -0.218 0.000 1.008 15 V HN 0.826 nan 8.190 nan 0.000 0.425 16 I N 4.004 124.507 120.570 -0.111 0.000 2.406 16 I HA 0.757 4.927 4.170 0.000 0.000 0.290 16 I C -0.518 175.572 176.117 -0.045 0.000 0.999 16 I CA -0.225 61.038 61.300 -0.061 0.000 1.124 16 I CB 1.403 39.377 38.000 -0.043 0.000 1.289 16 I HN 0.836 nan 8.210 nan 0.000 0.441 17 D N 5.324 125.709 120.400 -0.024 0.000 2.577 17 D HA 0.210 4.850 4.640 0.000 0.000 0.248 17 D C 0.462 176.766 176.300 0.006 0.000 1.181 17 D CA -0.307 53.690 54.000 -0.006 0.000 1.083 17 D CB 0.192 40.990 40.800 -0.003 0.000 1.198 17 D HN 0.523 nan 8.370 nan 0.000 0.626 18 D N 0.743 121.151 120.400 0.013 0.000 2.103 18 D HA -0.222 4.418 4.640 0.000 0.000 0.190 18 D C 1.179 177.486 176.300 0.012 0.000 0.997 18 D CA 1.658 55.667 54.000 0.016 0.000 0.833 18 D CB -0.707 40.104 40.800 0.018 0.000 0.961 18 D HN 0.540 nan 8.370 nan 0.000 0.447 19 D N 0.129 120.536 120.400 0.011 0.000 2.407 19 D HA 0.019 4.659 4.640 0.000 0.000 0.234 19 D C 1.661 177.965 176.300 0.007 0.000 1.029 19 D CA 0.982 54.988 54.000 0.011 0.000 0.937 19 D CB -0.670 40.138 40.800 0.014 0.000 0.882 19 D HN 0.480 nan 8.370 nan 0.000 0.531 20 G N -0.039 108.764 108.800 0.005 0.000 2.189 20 G HA2 -0.329 3.631 3.960 0.000 0.000 0.267 20 G HA3 -0.329 3.631 3.960 0.000 0.000 0.267 20 G C 0.453 175.351 174.900 -0.004 0.000 0.975 20 G CA 0.724 45.824 45.100 0.001 0.000 0.644 20 G HN 0.782 nan 8.290 nan 0.000 0.537 21 S N 0.350 116.048 115.700 -0.003 0.000 2.617 21 S HA 0.598 5.068 4.470 0.000 0.000 0.269 21 S C 0.136 174.726 174.600 -0.017 0.000 1.292 21 S CA 0.015 58.211 58.200 -0.006 0.000 1.010 21 S CB 1.977 65.180 63.200 0.004 0.000 0.944 21 S HN 0.879 nan 8.310 nan 0.000 0.536 22 E N 0.752 120.939 120.200 -0.023 0.000 2.202 22 E HA 0.560 4.910 4.350 0.000 0.000 0.272 22 E C -1.053 175.522 176.600 -0.042 0.000 0.951 22 E CA -0.843 55.535 56.400 -0.036 0.000 0.813 22 E CB 1.299 30.975 29.700 -0.040 0.000 1.151 22 E HN 0.680 nan 8.360 nan 0.000 0.398 23 K N 1.539 121.908 120.400 -0.052 0.000 2.469 23 K HA 0.489 4.809 4.320 0.000 0.000 0.268 23 K C -0.570 175.988 176.600 -0.070 0.000 1.027 23 K CA -1.024 55.225 56.287 -0.063 0.000 0.893 23 K CB 1.429 33.902 32.500 -0.044 0.000 1.460 23 K HN 0.377 nan 8.250 nan 0.000 0.449 24 I N 0.912 121.425 120.570 -0.094 0.000 2.676 24 I HA 0.657 4.827 4.170 0.000 0.000 0.309 24 I C -0.126 176.019 176.117 0.047 0.000 0.990 24 I CA -0.226 61.023 61.300 -0.085 0.000 1.168 24 I CB 1.469 39.307 38.000 -0.269 0.000 1.343 24 I HN 0.871 nan 8.210 nan 0.000 0.482 25 A N 2.948 125.858 122.820 0.150 0.000 2.564 25 A HA 0.825 5.145 4.320 0.000 0.000 0.291 25 A C -0.756 177.046 177.584 0.363 0.000 1.102 25 A CA -0.371 51.810 52.037 0.241 0.000 0.660 25 A CB 1.647 20.741 19.000 0.157 0.000 1.283 25 A HN 0.700 nan 8.150 nan 0.000 0.430 26 T N -1.391 113.355 114.554 0.319 0.000 2.864 26 T HA 0.656 5.006 4.350 0.000 0.000 0.299 26 T C -0.876 173.832 174.700 0.013 0.000 1.166 26 T CA -0.891 61.374 62.100 0.276 0.000 1.007 26 T CB 1.405 70.398 68.868 0.208 0.000 1.219 26 T HN 0.948 nan 8.240 nan 0.000 0.506 27 K N 1.228 121.549 120.400 -0.132 0.000 2.273 27 K HA 0.259 4.579 4.320 0.000 0.000 0.287 27 K C 0.089 176.496 176.600 -0.321 0.000 1.089 27 K CA -0.490 55.515 56.287 -0.470 0.000 0.909 27 K CB -0.151 32.139 32.500 -0.350 0.000 1.123 27 K HN 0.654 nan 8.250 nan 0.000 0.473 28 N N 3.855 122.350 118.700 -0.341 0.000 2.394 28 N HA -0.133 4.607 4.740 0.000 0.000 0.277 28 N C 0.575 175.948 175.510 -0.228 0.000 1.346 28 N CA -0.349 52.547 53.050 -0.257 0.000 0.910 28 N CB 0.377 38.736 38.487 -0.215 0.000 1.201 28 N HN 0.603 nan 8.380 nan 0.000 0.488 29 L N 4.959 126.024 121.223 -0.263 0.000 2.265 29 L HA -0.016 4.324 4.340 0.000 0.000 0.215 29 L C 0.027 176.823 176.870 -0.124 0.000 1.117 29 L CA 1.296 55.955 54.840 -0.301 0.000 0.782 29 L CB 0.328 42.043 42.059 -0.573 0.000 0.914 29 L HN 0.402 nan 8.230 nan 0.000 0.441 30 V N 0.867 120.718 119.914 -0.105 0.000 2.383 30 V HA 0.312 4.432 4.120 0.000 0.000 0.264 30 V C -2.279 173.789 176.094 -0.043 0.000 1.001 30 V CA -1.516 60.777 62.300 -0.011 0.000 0.828 30 V CB 0.677 32.494 31.823 -0.011 0.000 1.069 30 V HN 0.056 nan 8.190 nan 0.000 0.451 31 P HA 0.114 nan 4.420 nan 0.000 0.263 31 P C 1.199 178.476 177.300 -0.038 0.000 1.168 31 P CA 1.930 65.001 63.100 -0.049 0.000 0.759 31 P CB 0.537 32.218 31.700 -0.031 0.000 0.782 32 G N 1.299 110.071 108.800 -0.047 0.000 2.199 32 G HA2 -0.283 3.677 3.960 0.000 0.000 0.254 32 G HA3 -0.283 3.677 3.960 0.000 0.000 0.254 32 G C 0.173 175.045 174.900 -0.047 0.000 0.982 32 G CA -0.057 45.020 45.100 -0.039 0.000 0.632 32 G HN 0.672 nan 8.290 nan 0.000 0.529 33 Q N 0.646 120.409 119.800 -0.061 0.000 2.278 33 Q HA 0.571 4.911 4.340 0.000 0.000 0.257 33 Q C -0.084 175.857 176.000 -0.098 0.000 0.928 33 Q CA -0.684 55.077 55.803 -0.069 0.000 0.932 33 Q CB 0.507 29.205 28.738 -0.066 0.000 1.221 33 Q HN 0.403 nan 8.270 nan 0.000 0.434 34 R N 3.104 123.549 120.500 -0.092 0.000 2.387 34 R HA 0.281 4.621 4.340 0.000 0.000 0.314 34 R C 0.250 176.489 176.300 -0.101 0.000 0.958 34 R CA -0.315 55.711 56.100 -0.123 0.000 0.846 34 R CB 1.854 32.086 30.300 -0.113 0.000 1.147 34 R HN 0.528 nan 8.270 nan 0.000 0.447 35 V N 2.440 122.283 119.914 -0.117 0.000 2.436 35 V HA -0.099 4.021 4.120 0.000 0.000 0.240 35 V C 0.761 176.914 176.094 0.098 0.000 1.040 35 V CA 1.144 63.439 62.300 -0.009 0.000 1.052 35 V CB -0.138 31.711 31.823 0.042 0.000 0.707 35 V HN 0.814 nan 8.190 nan 0.000 0.469 36 Y N -0.660 119.615 120.300 -0.042 0.000 2.698 36 Y HA 0.706 5.256 4.550 0.000 0.000 0.261 36 Y C 0.984 176.891 175.900 0.013 0.000 1.104 36 Y CA -0.528 57.568 58.100 -0.007 0.000 1.145 36 Y CB 0.118 38.585 38.460 0.012 0.000 1.191 36 Y HN 0.167 nan 8.280 nan 0.000 0.564 37 G N 0.509 109.232 108.800 -0.128 0.000 2.147 37 G HA2 -0.320 3.640 3.960 0.000 0.000 0.244 37 G HA3 -0.320 3.640 3.960 0.000 0.000 0.244 37 G C -0.168 174.608 174.900 -0.206 0.000 1.005 37 G CA 0.276 45.312 45.100 -0.107 0.000 0.713 37 G HN 0.559 nan 8.290 nan 0.000 0.515 38 E N -0.702 119.191 120.200 -0.511 0.000 2.435 38 E HA 0.457 4.807 4.350 0.000 0.000 0.256 38 E C 0.688 177.172 176.600 -0.194 0.000 1.245 38 E CA -0.232 55.883 56.400 -0.476 0.000 0.989 38 E CB 0.388 29.666 29.700 -0.703 0.000 0.983 38 E HN 0.471 nan 8.360 nan 0.000 0.480 39 R N 0.230 120.672 120.500 -0.096 0.000 2.265 39 R HA 0.412 4.752 4.340 0.000 0.000 0.319 39 R C -1.592 174.692 176.300 -0.027 0.000 1.006 39 R CA -0.435 55.643 56.100 -0.037 0.000 0.880 39 R CB 0.655 30.957 30.300 0.004 0.000 1.077 39 R HN 0.356 nan 8.270 nan 0.000 0.454 40 V N 7.127 127.027 119.914 -0.024 0.000 2.540 40 V HA 0.460 4.580 4.120 0.000 0.000 0.302 40 V C -0.186 175.924 176.094 0.026 0.000 1.035 40 V CA -0.805 61.492 62.300 -0.006 0.000 0.873 40 V CB 1.386 33.187 31.823 -0.037 0.000 0.992 40 V HN 0.791 nan 8.190 nan 0.000 0.428 41 I N 2.244 122.852 120.570 0.064 0.000 2.465 41 I HA 0.677 4.847 4.170 0.000 0.000 0.291 41 I C -0.222 175.997 176.117 0.171 0.000 1.014 41 I CA -0.876 60.479 61.300 0.092 0.000 1.093 41 I CB 2.003 40.039 38.000 0.061 0.000 1.267 41 I HN 0.501 nan 8.210 nan 0.000 0.431 42 K N 5.491 125.994 120.400 0.172 0.000 2.276 42 K HA 0.107 4.427 4.320 0.000 0.000 0.285 42 K C -0.232 176.584 176.600 0.360 0.000 1.062 42 K CA -0.498 55.926 56.287 0.227 0.000 0.918 42 K CB 1.827 34.408 32.500 0.134 0.000 1.055 42 K HN 1.092 nan 8.250 nan 0.000 0.477 43 W N 3.035 124.440 121.300 0.174 0.000 2.539 43 W HA -0.139 4.521 4.660 0.000 0.000 0.315 43 W C -0.383 176.180 176.519 0.073 0.000 1.148 43 W CA 0.582 57.983 57.345 0.093 0.000 1.403 43 W CB 0.644 30.177 29.460 0.122 0.000 1.168 43 W HN 0.684 nan 8.180 nan 0.000 0.489 44 E N -0.671 119.666 120.200 0.229 0.000 2.934 44 E HA 0.342 4.692 4.350 0.000 0.000 0.343 44 E C -0.063 176.568 176.600 0.052 0.000 1.148 44 E CA -0.124 56.262 56.400 -0.024 0.000 0.803 44 E CB 0.592 30.131 29.700 -0.269 0.000 1.541 44 E HN 0.366 nan 8.360 nan 0.000 0.380 45 G N 0.908 109.747 108.800 0.065 0.000 2.179 45 G HA2 -0.325 3.635 3.960 0.000 0.000 0.260 45 G HA3 -0.325 3.635 3.960 0.000 0.000 0.260 45 G C -0.035 174.898 174.900 0.056 0.000 0.977 45 G CA 0.379 45.507 45.100 0.047 0.000 0.641 45 G HN 0.424 nan 8.290 nan 0.000 0.533 46 E N -0.059 120.206 120.200 0.108 0.000 2.288 46 E HA 0.528 4.878 4.350 0.000 0.000 0.268 46 E C -0.684 175.932 176.600 0.026 0.000 0.885 46 E CA -0.665 55.758 56.400 0.037 0.000 0.767 46 E CB 1.781 31.501 29.700 0.033 0.000 1.220 46 E HN 0.307 nan 8.360 nan 0.000 0.427 47 E N 1.574 121.676 120.200 -0.163 0.000 2.216 47 E HA 0.298 4.648 4.350 0.000 0.000 0.279 47 E C -1.450 174.879 176.600 -0.452 0.000 0.997 47 E CA -0.435 55.872 56.400 -0.155 0.000 0.817 47 E CB 0.885 30.514 29.700 -0.120 0.000 1.096 47 E HN 0.332 nan 8.360 nan 0.000 0.393 48 Y N 1.460 121.702 120.300 -0.097 0.000 2.425 48 Y HA 0.388 4.938 4.550 0.000 0.000 0.344 48 Y C -0.170 175.681 175.900 -0.082 0.000 0.969 48 Y CA -0.904 57.110 58.100 -0.144 0.000 1.052 48 Y CB 1.676 40.007 38.460 -0.215 0.000 1.215 48 Y HN 0.277 nan 8.280 nan 0.000 0.451 49 R N 3.455 123.991 120.500 0.060 0.000 2.338 49 R HA 0.472 4.812 4.340 0.000 0.000 0.317 49 R C -1.065 175.348 176.300 0.189 0.000 0.968 49 R CA -0.921 55.224 56.100 0.074 0.000 0.849 49 R CB 1.350 31.649 30.300 -0.001 0.000 1.128 49 R HN 0.493 nan 8.270 nan 0.000 0.448 50 I N 3.142 123.792 120.570 0.133 0.000 2.505 50 I HA -0.088 4.082 4.170 0.000 0.000 0.287 50 I C 0.277 176.520 176.117 0.210 0.000 1.104 50 I CA -0.369 61.012 61.300 0.136 0.000 1.387 50 I CB -0.032 38.012 38.000 0.073 0.000 1.404 50 I HN 0.585 nan 8.210 nan 0.000 0.528 51 W N 8.121 129.336 121.300 -0.142 0.000 2.510 51 W HA 0.085 4.745 4.660 0.000 0.000 0.388 51 W C 0.666 177.048 176.519 -0.229 0.000 1.092 51 W CA -0.858 56.220 57.345 -0.445 0.000 1.562 51 W CB -0.469 28.579 29.460 -0.687 0.000 1.603 51 W HN 0.464 nan 8.180 nan 0.000 0.396 52 N N 7.416 126.291 118.700 0.292 0.000 2.429 52 N HA -0.036 4.704 4.740 0.000 0.000 0.271 52 N C -1.271 174.200 175.510 -0.066 0.000 1.272 52 N CA -0.923 52.202 53.050 0.125 0.000 0.921 52 N CB 1.183 39.841 38.487 0.284 0.000 1.128 52 N HN 0.235 nan 8.380 nan 0.000 0.481 53 P HA -0.052 nan 4.420 nan 0.000 0.237 53 P C 0.424 177.465 177.300 -0.431 0.000 1.178 53 P CA 0.895 63.608 63.100 -0.645 0.000 0.766 53 P CB 0.208 31.176 31.700 -1.220 0.000 0.876 54 H N -0.259 118.766 119.070 -0.076 0.000 2.535 54 H HA 0.183 4.739 4.556 0.000 0.000 0.273 54 H C 1.693 177.041 175.328 0.032 0.000 0.983 54 H CA 0.726 56.811 56.048 0.062 0.000 1.238 54 H CB 0.332 30.164 29.762 0.117 0.000 1.412 54 H HN 0.114 nan 8.280 nan 0.000 0.562 55 R N -0.341 120.228 120.500 0.116 0.000 2.344 55 R HA 0.156 4.496 4.340 0.000 0.000 0.209 55 R C 0.442 176.737 176.300 -0.009 0.000 0.886 55 R CA 0.081 56.204 56.100 0.038 0.000 1.040 55 R CB 0.758 31.048 30.300 -0.017 0.000 1.114 55 R HN -0.035 nan 8.270 nan 0.000 0.547 56 S N 0.473 116.184 115.700 0.019 0.000 2.605 56 S HA 0.347 4.817 4.470 0.000 0.000 0.308 56 S C 0.500 175.105 174.600 0.008 0.000 1.113 56 S CA -0.535 57.719 58.200 0.090 0.000 1.049 56 S CB 2.064 65.484 63.200 0.366 0.000 1.001 56 S HN -0.088 nan 8.310 nan 0.000 0.480 57 K N 3.491 123.928 120.400 0.063 0.000 2.026 57 K HA 0.082 4.402 4.320 0.000 0.000 0.208 57 K C 1.843 178.441 176.600 -0.004 0.000 1.048 57 K CA 1.372 57.675 56.287 0.026 0.000 0.929 57 K CB -0.292 32.276 32.500 0.112 0.000 0.713 57 K HN 0.709 nan 8.250 nan 0.000 0.439 58 L N -0.180 121.100 121.223 0.096 0.000 1.989 58 L HA -0.191 4.149 4.340 0.000 0.000 0.211 58 L C 2.165 178.800 176.870 -0.392 0.000 1.071 58 L CA 1.973 56.804 54.840 -0.014 0.000 0.749 58 L CB -0.954 41.164 42.059 0.098 0.000 0.890 58 L HN 0.459 nan 8.230 nan 0.000 0.431 59 G N -0.879 107.582 108.800 -0.565 0.000 2.491 59 G HA2 -0.361 3.599 3.960 0.000 0.000 0.218 59 G HA3 -0.361 3.599 3.960 0.000 0.000 0.218 59 G C 1.665 176.048 174.900 -0.863 0.000 1.180 59 G CA 1.029 45.336 45.100 -1.321 0.000 0.774 59 G HN 0.584 nan 8.290 nan 0.000 0.562 60 A N 1.297 123.731 122.820 -0.643 0.000 1.892 60 A HA 0.087 4.407 4.320 0.000 0.000 0.218 60 A C 2.884 180.219 177.584 -0.416 0.000 1.188 60 A CA 2.868 54.491 52.037 -0.689 0.000 0.631 60 A CB -1.079 17.644 19.000 -0.461 0.000 0.822 60 A HN 1.050 nan 8.150 nan 0.000 0.447 61 A N -0.241 122.398 122.820 -0.301 0.000 1.873 61 A HA -0.189 4.132 4.320 0.000 0.000 0.218 61 A C 2.185 179.615 177.584 -0.257 0.000 1.193 61 A CA 1.806 53.715 52.037 -0.213 0.000 0.629 61 A CB -0.708 18.195 19.000 -0.160 0.000 0.826 61 A HN 0.531 nan 8.150 nan 0.000 0.447 62 I N -0.637 119.686 120.570 -0.412 0.000 2.099 62 I HA -0.240 3.930 4.170 0.000 0.000 0.239 62 I C 2.373 178.311 176.117 -0.298 0.000 1.066 62 I CA 1.456 62.526 61.300 -0.383 0.000 1.324 62 I CB -0.334 37.262 38.000 -0.674 0.000 1.037 62 I HN 0.172 nan 8.210 nan 0.000 0.401 63 V N 0.734 120.409 119.914 -0.398 0.000 2.453 63 V HA -0.329 3.791 4.120 0.000 0.000 0.252 63 V C 1.416 177.432 176.094 -0.131 0.000 1.068 63 V CA 2.009 64.141 62.300 -0.280 0.000 1.070 63 V CB -1.010 30.579 31.823 -0.390 0.000 0.664 63 V HN 0.484 nan 8.190 nan 0.000 0.461 64 N N -0.006 118.627 118.700 -0.112 0.000 2.362 64 N HA 0.244 4.984 4.740 0.000 0.000 0.211 64 N C 0.907 176.382 175.510 -0.058 0.000 1.170 64 N CA 0.407 53.437 53.050 -0.034 0.000 0.828 64 N CB 0.173 38.657 38.487 -0.005 0.000 1.034 64 N HN 0.575 nan 8.380 nan 0.000 0.475 65 G N 1.843 110.595 108.800 -0.079 0.000 2.368 65 G HA2 -0.254 3.706 3.960 0.000 0.000 0.290 65 G HA3 -0.254 3.706 3.960 0.000 0.000 0.290 65 G C -0.203 174.672 174.900 -0.041 0.000 1.098 65 G CA -0.248 44.810 45.100 -0.070 0.000 1.073 65 G HN 0.303 nan 8.290 nan 0.000 0.511 66 L N -0.678 120.535 121.223 -0.016 0.000 2.426 66 L HA 0.624 4.964 4.340 0.000 0.000 0.271 66 L C 1.362 178.332 176.870 0.166 0.000 1.169 66 L CA 0.338 55.200 54.840 0.036 0.000 0.836 66 L CB 0.476 42.531 42.059 -0.006 0.000 1.112 66 L HN 0.259 nan 8.230 nan 0.000 0.465 67 K N 2.497 122.985 120.400 0.146 0.000 2.056 67 K HA 0.139 4.459 4.320 0.000 0.000 0.205 67 K C -0.047 176.747 176.600 0.324 0.000 1.035 67 K CA 0.881 57.286 56.287 0.197 0.000 0.955 67 K CB 0.017 32.575 32.500 0.097 0.000 0.769 67 K HN 0.733 nan 8.250 nan 0.000 0.447 68 N N 0.835 119.645 118.700 0.184 0.000 2.422 68 N HA 0.152 4.892 4.740 0.000 0.000 0.266 68 N C -1.427 174.094 175.510 0.018 0.000 1.007 68 N CA -0.212 52.903 53.050 0.108 0.000 0.941 68 N CB 0.909 39.460 38.487 0.107 0.000 1.115 68 N HN 0.049 nan 8.380 nan 0.000 0.492 69 F N 3.818 123.496 119.950 -0.454 0.000 2.564 69 F HA 0.341 4.868 4.527 0.000 0.000 0.361 69 F C -1.934 173.564 175.800 -0.503 0.000 1.161 69 F CA -2.287 55.328 58.000 -0.641 0.000 1.198 69 F CB 1.503 39.633 39.000 -1.450 0.000 1.424 69 F HN 0.412 nan 8.300 nan 0.000 0.517 70 P HA -0.126 nan 4.420 nan 0.000 0.221 70 P C 0.235 177.188 177.300 -0.578 0.000 1.145 70 P CA 1.273 63.997 63.100 -0.627 0.000 0.795 70 P CB 0.106 31.493 31.700 -0.521 0.000 0.775 71 I N 0.195 120.253 120.570 -0.853 0.000 2.372 71 I HA 0.031 4.201 4.170 0.000 0.000 0.298 71 I C 0.634 176.273 176.117 -0.797 0.000 1.137 71 I CA 0.200 61.022 61.300 -0.796 0.000 1.314 71 I CB -0.238 37.253 38.000 -0.849 0.000 1.444 71 I HN -0.090 nan 8.210 nan 0.000 0.541 72 K N 6.632 126.770 120.400 -0.436 0.000 2.306 72 K HA 0.583 4.903 4.320 0.000 0.000 0.236 72 K C -2.589 173.910 176.600 -0.168 0.000 1.013 72 K CA -1.901 54.219 56.287 -0.277 0.000 0.857 72 K CB 0.899 33.277 32.500 -0.202 0.000 1.214 72 K HN 0.069 nan 8.250 nan 0.000 0.449 73 P HA -0.042 nan 4.420 nan 0.000 0.267 73 P C 0.419 177.687 177.300 -0.054 0.000 1.200 73 P CA 0.963 64.023 63.100 -0.066 0.000 0.772 73 P CB 0.408 32.093 31.700 -0.025 0.000 0.855 74 G N 0.551 109.325 108.800 -0.044 0.000 2.189 74 G HA2 -0.239 3.721 3.960 0.000 0.000 0.267 74 G HA3 -0.239 3.721 3.960 0.000 0.000 0.267 74 G C 0.257 175.139 174.900 -0.030 0.000 0.975 74 G CA 0.056 45.143 45.100 -0.021 0.000 0.644 74 G HN 0.476 nan 8.290 nan 0.000 0.537 75 K N 0.968 121.333 120.400 -0.059 0.000 2.168 75 K HA 0.537 4.857 4.320 0.000 0.000 0.258 75 K C 0.649 177.221 176.600 -0.048 0.000 1.010 75 K CA 0.403 56.658 56.287 -0.054 0.000 0.929 75 K CB 1.320 33.761 32.500 -0.098 0.000 0.998 75 K HN 0.636 nan 8.250 nan 0.000 0.479 76 S N -0.547 115.145 115.700 -0.012 0.000 2.449 76 S HA 0.554 5.024 4.470 0.000 0.000 0.310 76 S C -0.147 174.473 174.600 0.033 0.000 1.096 76 S CA -0.873 57.323 58.200 -0.007 0.000 1.095 76 S CB 0.951 64.178 63.200 0.046 0.000 1.007 76 S HN 0.354 nan 8.310 nan 0.000 0.474 77 V N 1.667 121.592 119.914 0.019 0.000 2.656 77 V HA 0.628 4.748 4.120 0.000 0.000 0.307 77 V C -0.543 175.650 176.094 0.166 0.000 1.051 77 V CA -1.069 61.285 62.300 0.091 0.000 0.893 77 V CB 1.670 33.530 31.823 0.061 0.000 0.999 77 V HN 0.987 nan 8.190 nan 0.000 0.426 78 L N 5.436 126.796 121.223 0.228 0.000 2.287 78 L HA 0.470 4.810 4.340 0.000 0.000 0.280 78 L C -1.190 175.847 176.870 0.277 0.000 1.055 78 L CA -0.590 54.410 54.840 0.266 0.000 0.863 78 L CB 0.571 42.776 42.059 0.242 0.000 1.245 78 L HN 0.974 nan 8.230 nan 0.000 0.432 79 Y N 5.886 126.276 120.300 0.150 0.000 2.477 79 Y HA 0.329 4.879 4.550 0.000 0.000 0.349 79 Y C -0.360 175.618 175.900 0.130 0.000 0.977 79 Y CA -0.882 57.336 58.100 0.196 0.000 1.214 79 Y CB 0.712 39.269 38.460 0.163 0.000 1.124 79 Y HN 0.466 nan 8.280 nan 0.000 0.521 80 L N 6.524 127.975 121.223 0.380 0.000 2.260 80 L HA 0.403 4.743 4.340 0.000 0.000 0.289 80 L C 0.827 177.889 176.870 0.320 0.000 1.057 80 L CA -0.029 54.963 54.840 0.254 0.000 0.811 80 L CB 0.920 43.066 42.059 0.145 0.000 1.184 80 L HN 1.037 nan 8.230 nan 0.000 0.429 81 G N 2.970 111.932 108.800 0.271 0.000 2.167 81 G HA2 -0.252 3.708 3.960 0.000 0.000 0.194 81 G HA3 -0.252 3.708 3.960 0.000 0.000 0.194 81 G C 0.590 175.653 174.900 0.270 0.000 1.027 81 G CA 0.102 45.352 45.100 0.249 0.000 0.717 81 G HN 0.716 nan 8.290 nan 0.000 0.501 82 I N -0.088 120.519 120.570 0.062 0.000 2.623 82 I HA 0.154 4.324 4.170 0.000 0.000 0.261 82 I C 2.314 178.298 176.117 -0.221 0.000 1.204 82 I CA 1.759 62.809 61.300 -0.416 0.000 1.444 82 I CB -0.097 37.640 38.000 -0.438 0.000 1.094 82 I HN 1.621 nan 8.210 nan 0.000 0.451 83 A N -0.336 122.454 122.820 -0.049 0.000 5.395 83 A HA -0.435 3.885 4.320 0.000 0.000 0.324 83 A C 1.728 179.278 177.584 -0.057 0.000 1.813 83 A CA 1.825 53.852 52.037 -0.017 0.000 0.714 83 A CB -2.084 16.928 19.000 0.020 0.000 1.374 83 A HN 0.371 nan 8.150 nan 0.000 0.390 84 S N -0.072 115.598 115.700 -0.049 0.000 2.562 84 S HA 0.381 4.851 4.470 0.000 0.000 0.221 84 S C 1.696 176.243 174.600 -0.087 0.000 0.975 84 S CA 1.650 59.820 58.200 -0.051 0.000 0.918 84 S CB -0.260 62.927 63.200 -0.022 0.000 0.772 84 S HN 2.580 nan 8.310 nan 0.000 0.531 85 G N 0.345 109.058 108.800 -0.147 0.000 2.157 85 G HA2 -0.283 3.677 3.960 0.000 0.000 0.248 85 G HA3 -0.283 3.677 3.960 0.000 0.000 0.248 85 G C 0.810 175.618 174.900 -0.153 0.000 0.979 85 G CA 0.753 45.740 45.100 -0.188 0.000 0.650 85 G HN 0.445 nan 8.290 nan 0.000 0.529 86 T N 0.456 114.922 114.554 -0.147 0.000 2.580 86 T HA -0.173 4.177 4.350 0.000 0.000 0.265 86 T C 2.654 177.236 174.700 -0.197 0.000 1.063 86 T CA 3.404 65.340 62.100 -0.273 0.000 1.170 86 T CB -0.484 68.072 68.868 -0.519 0.000 0.863 86 T HN 0.968 nan 8.240 nan 0.000 0.418 87 T N 0.787 115.295 114.554 -0.075 0.000 2.942 87 T HA 0.186 4.536 4.350 0.000 0.000 0.265 87 T C 2.132 176.819 174.700 -0.021 0.000 1.062 87 T CA 1.231 63.359 62.100 0.047 0.000 1.139 87 T CB -0.427 68.574 68.868 0.222 0.000 0.883 87 T HN 0.296 nan 8.240 nan 0.000 0.468 88 A N 1.525 124.311 122.820 -0.057 0.000 2.070 88 A HA 0.011 4.331 4.320 0.000 0.000 0.220 88 A C 2.693 180.155 177.584 -0.203 0.000 1.159 88 A CA 2.066 54.028 52.037 -0.125 0.000 0.656 88 A CB -1.008 17.719 19.000 -0.456 0.000 0.800 88 A HN 0.793 nan 8.150 nan 0.000 0.453 89 S N -0.981 114.565 115.700 -0.256 0.000 2.406 89 S HA -0.176 4.294 4.470 0.000 0.000 0.228 89 S C 1.840 176.157 174.600 -0.472 0.000 1.020 89 S CA 1.120 59.121 58.200 -0.331 0.000 0.965 89 S CB -0.783 62.230 63.200 -0.312 0.000 0.798 89 S HN 0.691 nan 8.310 nan 0.000 0.488 90 H N 0.917 119.717 119.070 -0.449 0.000 2.395 90 H HA 0.067 4.623 4.556 0.000 0.000 0.299 90 H C 2.559 177.561 175.328 -0.544 0.000 1.070 90 H CA 1.603 57.221 56.048 -0.717 0.000 1.356 90 H CB -0.412 28.344 29.762 -1.675 0.000 1.401 90 H HN 0.490 nan 8.280 nan 0.000 0.524 91 V N -0.089 119.649 119.914 -0.294 0.000 2.809 91 V HA -0.137 3.983 4.120 0.000 0.000 0.256 91 V C 2.455 178.435 176.094 -0.190 0.000 1.080 91 V CA 1.965 64.161 62.300 -0.173 0.000 1.102 91 V CB -0.245 31.519 31.823 -0.098 0.000 0.705 91 V HN 0.278 nan 8.190 nan 0.000 0.475 92 S N 0.217 115.776 115.700 -0.234 0.000 2.368 92 S HA -0.209 4.261 4.470 0.000 0.000 0.224 92 S C 1.743 176.153 174.600 -0.316 0.000 1.029 92 S CA 1.767 59.804 58.200 -0.270 0.000 0.988 92 S CB -0.626 62.401 63.200 -0.289 0.000 0.838 92 S HN 0.743 nan 8.310 nan 0.000 0.462 93 D N 1.301 121.520 120.400 -0.302 0.000 2.123 93 D HA -0.062 4.578 4.640 0.000 0.000 0.196 93 D C 1.866 178.061 176.300 -0.175 0.000 0.992 93 D CA 1.354 55.196 54.000 -0.264 0.000 0.833 93 D CB -0.351 40.317 40.800 -0.220 0.000 0.954 93 D HN 0.490 nan 8.370 nan 0.000 0.455 94 I N -0.089 120.405 120.570 -0.126 0.000 2.233 94 I HA -0.161 4.009 4.170 0.000 0.000 0.243 94 I C 2.477 178.529 176.117 -0.108 0.000 1.093 94 I CA 0.425 61.691 61.300 -0.056 0.000 1.380 94 I CB -0.121 37.874 38.000 -0.009 0.000 1.067 94 I HN -0.126 nan 8.210 nan 0.000 0.413 95 V N 0.774 120.594 119.914 -0.156 0.000 2.759 95 V HA -0.019 4.101 4.120 0.000 0.000 0.256 95 V C 1.232 177.236 176.094 -0.151 0.000 1.080 95 V CA 1.257 63.466 62.300 -0.152 0.000 1.101 95 V CB -1.141 30.587 31.823 -0.158 0.000 0.698 95 V HN 0.720 nan 8.190 nan 0.000 0.477 96 G N -1.200 107.463 108.800 -0.227 0.000 2.752 96 G HA2 -0.335 3.625 3.960 0.000 0.000 0.234 96 G HA3 -0.335 3.625 3.960 0.000 0.000 0.234 96 G C 0.011 174.743 174.900 -0.280 0.000 1.367 96 G CA 0.262 45.187 45.100 -0.292 0.000 0.879 96 G HN 0.452 nan 8.290 nan 0.000 0.563 97 W N -0.534 120.740 121.300 -0.043 0.000 2.721 97 W HA 0.281 4.941 4.660 0.000 0.000 0.245 97 W C 2.256 178.750 176.519 -0.041 0.000 1.276 97 W CA 0.648 57.967 57.345 -0.045 0.000 1.342 97 W CB 0.211 29.649 29.460 -0.036 0.000 1.135 97 W HN 0.665 nan 8.180 nan 0.000 0.654 98 E N 0.251 120.542 120.200 0.151 0.000 2.452 98 E HA 0.124 4.474 4.350 0.000 0.000 0.197 98 E C 1.352 177.972 176.600 0.032 0.000 1.022 98 E CA 0.165 56.619 56.400 0.090 0.000 0.890 98 E CB -0.266 29.472 29.700 0.062 0.000 0.918 98 E HN -0.022 nan 8.360 nan 0.000 0.496 99 G N 0.471 109.265 108.800 -0.010 0.000 2.539 99 G HA2 0.411 4.371 3.960 0.000 0.000 0.258 99 G HA3 0.411 4.371 3.960 0.000 0.000 0.258 99 G C -0.769 174.084 174.900 -0.077 0.000 1.202 99 G CA -0.515 44.548 45.100 -0.060 0.000 0.851 99 G HN 0.073 nan 8.290 nan 0.000 0.556 100 K N 0.130 120.456 120.400 -0.123 0.000 2.427 100 K HA 0.538 4.858 4.320 0.000 0.000 0.252 100 K C -1.230 175.193 176.600 -0.295 0.000 0.931 100 K CA -0.575 55.578 56.287 -0.225 0.000 0.793 100 K CB 2.823 35.163 32.500 -0.268 0.000 1.211 100 K HN 0.324 nan 8.250 nan 0.000 0.426 101 I N 2.896 123.256 120.570 -0.349 0.000 2.468 101 I HA 0.249 4.419 4.170 0.000 0.000 0.285 101 I C -1.223 174.712 176.117 -0.304 0.000 1.039 101 I CA -0.780 60.367 61.300 -0.255 0.000 1.074 101 I CB 1.199 39.123 38.000 -0.126 0.000 1.228 101 I HN 0.540 nan 8.210 nan 0.000 0.436 102 Y N 4.434 124.734 120.300 0.001 0.000 2.518 102 Y HA 0.471 5.021 4.550 0.000 0.000 0.344 102 Y C 1.069 176.947 175.900 -0.037 0.000 0.982 102 Y CA -0.708 57.368 58.100 -0.039 0.000 1.234 102 Y CB 1.374 39.797 38.460 -0.062 0.000 1.114 102 Y HN 0.594 nan 8.280 nan 0.000 0.515 103 G N 5.021 113.846 108.800 0.042 0.000 2.319 103 G HA2 0.515 4.475 3.960 0.000 0.000 0.308 103 G HA3 0.515 4.475 3.960 0.000 0.000 0.308 103 G C -0.530 174.329 174.900 -0.068 0.000 1.117 103 G CA -0.497 44.588 45.100 -0.025 0.000 0.903 103 G HN 0.449 nan 8.290 nan 0.000 0.436 104 I N 1.613 122.145 120.570 -0.063 0.000 2.392 104 I HA 0.511 4.681 4.170 0.000 0.000 0.295 104 I C -0.314 175.782 176.117 -0.035 0.000 0.985 104 I CA -0.820 60.391 61.300 -0.148 0.000 1.221 104 I CB 1.682 39.513 38.000 -0.282 0.000 1.366 104 I HN 0.498 nan 8.210 nan 0.000 0.467 105 E N 4.163 124.349 120.200 -0.023 0.000 2.321 105 E HA 0.223 4.573 4.350 0.000 0.000 0.281 105 E C -0.755 175.906 176.600 0.103 0.000 0.910 105 E CA -0.541 55.892 56.400 0.054 0.000 0.770 105 E CB 1.317 31.026 29.700 0.015 0.000 1.225 105 E HN 0.374 nan 8.360 nan 0.000 0.417 106 F N 3.077 123.032 119.950 0.008 0.000 2.219 106 F HA 0.277 4.804 4.527 0.000 0.000 0.294 106 F C 1.001 176.811 175.800 0.016 0.000 1.086 106 F CA 0.862 58.874 58.000 0.020 0.000 1.330 106 F CB 0.324 39.345 39.000 0.035 0.000 1.047 106 F HN 0.392 nan 8.300 nan 0.000 0.495 107 S N 3.000 118.911 115.700 0.353 0.000 2.405 107 S HA 0.181 4.651 4.470 0.000 0.000 0.291 107 S C -1.220 173.422 174.600 0.070 0.000 1.137 107 S CA -1.568 56.767 58.200 0.225 0.000 1.061 107 S CB 0.428 63.757 63.200 0.216 0.000 1.001 107 S HN 0.107 nan 8.310 nan 0.000 0.507 108 P HA -0.215 nan 4.420 nan 0.000 0.215 108 P C 1.307 178.609 177.300 0.003 0.000 1.157 108 P CA 1.094 64.184 63.100 -0.016 0.000 0.874 108 P CB 0.115 31.792 31.700 -0.040 0.000 0.790 109 R N -0.249 120.261 120.500 0.017 0.000 2.193 109 R HA -0.049 4.291 4.340 0.000 0.000 0.229 109 R C 2.060 178.372 176.300 0.020 0.000 1.110 109 R CA 0.843 56.953 56.100 0.018 0.000 0.988 109 R CB -0.361 29.954 30.300 0.025 0.000 0.871 109 R HN 0.072 nan 8.270 nan 0.000 0.458 110 V N 0.398 120.330 119.914 0.029 0.000 2.331 110 V HA -0.155 3.965 4.120 0.000 0.000 0.242 110 V C 2.191 178.289 176.094 0.007 0.000 1.034 110 V CA 1.149 63.464 62.300 0.026 0.000 1.027 110 V CB -0.352 31.497 31.823 0.044 0.000 0.667 110 V HN 0.362 nan 8.190 nan 0.000 0.457 111 L N 0.238 121.463 121.223 0.003 0.000 2.187 111 L HA -0.227 4.113 4.340 0.000 0.000 0.213 111 L C 2.720 179.578 176.870 -0.020 0.000 1.100 111 L CA 1.720 56.550 54.840 -0.017 0.000 0.765 111 L CB -0.368 41.679 42.059 -0.021 0.000 0.904 111 L HN 0.330 nan 8.230 nan 0.000 0.437 112 R N 0.090 120.583 120.500 -0.012 0.000 2.105 112 R HA -0.229 4.111 4.340 0.000 0.000 0.239 112 R C 1.994 178.287 176.300 -0.013 0.000 1.135 112 R CA 1.774 57.867 56.100 -0.012 0.000 0.967 112 R CB -0.089 30.208 30.300 -0.006 0.000 0.861 112 R HN 0.452 nan 8.270 nan 0.000 0.442 113 E N -0.035 120.159 120.200 -0.010 0.000 2.204 113 E HA -0.200 4.150 4.350 0.000 0.000 0.195 113 E C 1.766 178.353 176.600 -0.021 0.000 0.990 113 E CA 0.890 57.284 56.400 -0.010 0.000 0.821 113 E CB 0.003 29.702 29.700 -0.002 0.000 0.750 113 E HN 0.210 nan 8.360 nan 0.000 0.477 114 L N 0.176 121.380 121.223 -0.033 0.000 2.240 114 L HA -0.086 4.254 4.340 0.000 0.000 0.211 114 L C 1.997 178.842 176.870 -0.042 0.000 1.106 114 L CA 0.940 55.751 54.840 -0.049 0.000 0.793 114 L CB -0.032 41.984 42.059 -0.073 0.000 0.927 114 L HN -0.093 nan 8.230 nan 0.000 0.446 115 V N 0.987 120.881 119.914 -0.032 0.000 2.252 115 V HA -0.250 3.871 4.120 0.000 0.000 0.249 115 V C 0.069 176.149 176.094 -0.022 0.000 1.056 115 V CA 2.476 64.760 62.300 -0.026 0.000 1.022 115 V CB -1.910 29.901 31.823 -0.020 0.000 0.641 115 V HN 0.379 nan 8.190 nan 0.000 0.445 116 P HA -0.126 nan 4.420 nan 0.000 0.216 116 P C 1.722 179.011 177.300 -0.019 0.000 1.150 116 P CA 1.263 64.354 63.100 -0.016 0.000 0.837 116 P CB -0.063 31.629 31.700 -0.014 0.000 0.786 117 I N -0.351 120.202 120.570 -0.028 0.000 2.226 117 I HA -0.180 3.990 4.170 0.000 0.000 0.245 117 I C 2.112 178.210 176.117 -0.032 0.000 1.100 117 I CA 1.407 62.685 61.300 -0.036 0.000 1.374 117 I CB -1.297 36.671 38.000 -0.054 0.000 1.057 117 I HN -0.132 nan 8.210 nan 0.000 0.413 118 V N -1.593 118.302 119.914 -0.032 0.000 3.305 118 V HA -0.152 3.968 4.120 0.000 0.000 0.269 118 V C 2.115 178.211 176.094 0.005 0.000 1.157 118 V CA 1.457 63.744 62.300 -0.021 0.000 1.157 118 V CB -1.238 30.568 31.823 -0.028 0.000 0.772 118 V HN 0.547 nan 8.190 nan 0.000 0.498 119 E N 1.324 121.525 120.200 0.001 0.000 2.051 119 E HA -0.248 4.102 4.350 0.000 0.000 0.192 119 E C 2.169 178.785 176.600 0.026 0.000 0.991 119 E CA 2.117 58.522 56.400 0.008 0.000 0.799 119 E CB -0.169 29.531 29.700 0.000 0.000 0.748 119 E HN 0.788 nan 8.360 nan 0.000 0.449 120 E N -0.411 119.810 120.200 0.035 0.000 2.340 120 E HA 0.011 4.361 4.350 0.000 0.000 0.194 120 E C 0.964 177.659 176.600 0.158 0.000 0.996 120 E CA -0.070 56.374 56.400 0.073 0.000 0.869 120 E CB 0.273 30.004 29.700 0.051 0.000 0.835 120 E HN 0.018 nan 8.360 nan 0.000 0.493 121 R N 1.978 122.531 120.500 0.088 0.000 4.306 121 R HA 0.120 4.460 4.340 0.000 0.000 0.266 121 R C 0.344 176.699 176.300 0.091 0.000 1.624 121 R CA -0.188 55.948 56.100 0.060 0.000 1.487 121 R CB -0.123 30.137 30.300 -0.068 0.000 1.441 121 R HN -0.023 nan 8.270 nan 0.000 0.750 122 R N -0.010 120.628 120.500 0.230 0.000 2.387 122 R HA -0.135 4.205 4.340 0.000 0.000 0.203 122 R C 0.952 177.354 176.300 0.169 0.000 1.121 122 R CA 0.523 56.724 56.100 0.168 0.000 1.129 122 R CB -0.442 29.942 30.300 0.141 0.000 0.905 122 R HN 0.534 nan 8.270 nan 0.000 0.477 123 N N 0.701 119.466 118.700 0.109 0.000 2.376 123 N HA 0.026 4.766 4.740 0.000 0.000 0.177 123 N C -0.011 175.444 175.510 -0.091 0.000 1.024 123 N CA 0.332 53.373 53.050 -0.015 0.000 0.893 123 N CB 0.351 38.714 38.487 -0.207 0.000 0.980 123 N HN 0.080 nan 8.380 nan 0.000 0.439 124 I N 1.424 121.942 120.570 -0.086 0.000 2.433 124 I HA 0.306 4.476 4.170 0.000 0.000 0.292 124 I C -0.707 175.368 176.117 -0.071 0.000 1.001 124 I CA -0.595 60.640 61.300 -0.108 0.000 1.119 124 I CB 2.409 40.337 38.000 -0.120 0.000 1.289 124 I HN -0.066 nan 8.210 nan 0.000 0.438 125 I N 7.890 128.419 120.570 -0.067 0.000 2.330 125 I HA 0.278 4.448 4.170 0.000 0.000 0.286 125 I C -2.195 173.916 176.117 -0.010 0.000 1.025 125 I CA -1.866 59.430 61.300 -0.007 0.000 1.197 125 I CB 1.172 39.216 38.000 0.074 0.000 1.358 125 I HN 0.242 nan 8.210 nan 0.000 0.467 126 P HA 0.274 nan 4.420 nan 0.000 0.276 126 P C -0.722 176.557 177.300 -0.034 0.000 1.243 126 P CA 0.149 63.222 63.100 -0.045 0.000 0.768 126 P CB 1.219 32.892 31.700 -0.045 0.000 0.856 127 I N 4.110 124.647 120.570 -0.055 0.000 2.447 127 I HA 0.208 4.378 4.170 0.000 0.000 0.287 127 I C 0.113 176.178 176.117 -0.086 0.000 1.023 127 I CA -1.242 60.017 61.300 -0.069 0.000 1.083 127 I CB 2.292 40.225 38.000 -0.111 0.000 1.245 127 I HN 0.186 nan 8.210 nan 0.000 0.434 128 L N 6.623 127.809 121.223 -0.062 0.000 2.369 128 L HA 0.705 5.045 4.340 0.000 0.000 0.279 128 L C 0.256 177.089 176.870 -0.061 0.000 1.108 128 L CA 0.799 55.599 54.840 -0.066 0.000 0.852 128 L CB 0.361 42.379 42.059 -0.068 0.000 1.169 128 L HN 0.741 nan 8.230 nan 0.000 0.452 129 G N 3.201 111.970 108.800 -0.052 0.000 2.649 129 G HA2 0.305 4.265 3.960 0.000 0.000 0.290 129 G HA3 0.305 4.265 3.960 0.000 0.000 0.290 129 G C -2.049 172.936 174.900 0.142 0.000 1.426 129 G CA -0.568 44.553 45.100 0.034 0.000 0.794 129 G HN 0.411 nan 8.290 nan 0.000 0.483 130 D N 0.151 120.725 120.400 0.290 0.000 2.440 130 D HA 0.495 5.135 4.640 0.000 0.000 0.239 130 D C 1.232 177.764 176.300 0.388 0.000 1.084 130 D CA 0.014 54.255 54.000 0.401 0.000 0.843 130 D CB 1.674 42.702 40.800 0.380 0.000 1.097 130 D HN 0.462 nan 8.370 nan 0.000 0.531 131 A N 2.846 125.854 122.820 0.313 0.000 2.131 131 A HA -0.155 4.165 4.320 0.000 0.000 0.220 131 A C 1.869 179.592 177.584 0.233 0.000 1.158 131 A CA 2.002 54.221 52.037 0.303 0.000 0.665 131 A CB -0.578 18.540 19.000 0.198 0.000 0.795 131 A HN 0.650 nan 8.150 nan 0.000 0.460 132 T N -3.084 111.578 114.554 0.179 0.000 3.088 132 T HA 0.113 4.463 4.350 0.000 0.000 0.259 132 T C 0.756 175.508 174.700 0.087 0.000 1.122 132 T CA 0.777 62.941 62.100 0.107 0.000 1.095 132 T CB -0.172 68.742 68.868 0.076 0.000 0.930 132 T HN 0.448 nan 8.240 nan 0.000 0.508 133 K N 1.770 122.241 120.400 0.117 0.000 3.022 133 K HA 0.252 4.572 4.320 0.000 0.000 0.178 133 K C -2.158 174.400 176.600 -0.071 0.000 1.089 133 K CA -1.926 54.385 56.287 0.040 0.000 0.916 133 K CB 1.574 34.112 32.500 0.064 0.000 1.159 133 K HN 0.109 nan 8.250 nan 0.000 0.592 134 P HA -0.272 nan 4.420 nan 0.000 0.218 134 P C 0.528 177.468 177.300 -0.600 0.000 1.154 134 P CA 1.681 64.492 63.100 -0.483 0.000 0.872 134 P CB 0.365 32.013 31.700 -0.087 0.000 0.790 135 E N 1.040 121.078 120.200 -0.270 0.000 2.114 135 E HA -0.219 4.131 4.350 0.000 0.000 0.199 135 E C 1.780 178.275 176.600 -0.175 0.000 1.008 135 E CA 1.368 57.663 56.400 -0.175 0.000 0.810 135 E CB -1.366 28.271 29.700 -0.105 0.000 0.739 135 E HN 0.506 nan 8.360 nan 0.000 0.456 136 E N -0.052 120.050 120.200 -0.164 0.000 2.533 136 E HA -0.138 4.212 4.350 0.000 0.000 0.203 136 E C -0.102 176.530 176.600 0.052 0.000 1.101 136 E CA 0.537 56.915 56.400 -0.036 0.000 0.894 136 E CB -0.227 29.498 29.700 0.040 0.000 0.843 136 E HN 0.644 nan 8.360 nan 0.000 0.552 137 Y N -2.532 117.795 120.300 0.046 0.000 2.810 137 Y HA 0.323 4.873 4.550 0.000 0.000 0.244 137 Y C 1.222 177.103 175.900 -0.031 0.000 1.092 137 Y CA -0.943 57.151 58.100 -0.010 0.000 1.130 137 Y CB -0.649 37.787 38.460 -0.040 0.000 1.219 137 Y HN -0.146 nan 8.280 nan 0.000 0.616 138 R N 0.578 121.082 120.500 0.007 0.000 2.096 138 R HA 0.037 4.377 4.340 0.000 0.000 0.235 138 R C 1.719 178.048 176.300 0.047 0.000 1.127 138 R CA 1.450 57.605 56.100 0.092 0.000 0.968 138 R CB -0.516 29.823 30.300 0.066 0.000 0.861 138 R HN 0.343 nan 8.270 nan 0.000 0.440 139 A N 1.439 124.275 122.820 0.027 0.000 2.167 139 A HA 0.140 4.460 4.320 0.000 0.000 0.214 139 A C 1.928 179.505 177.584 -0.011 0.000 1.151 139 A CA 0.460 52.504 52.037 0.013 0.000 0.735 139 A CB -0.111 18.900 19.000 0.019 0.000 0.802 139 A HN 0.310 nan 8.150 nan 0.000 0.467 140 L N -0.483 120.723 121.223 -0.029 0.000 2.640 140 L HA 0.232 4.572 4.340 0.000 0.000 0.230 140 L C 0.267 176.981 176.870 -0.259 0.000 1.123 140 L CA -0.157 54.645 54.840 -0.064 0.000 0.900 140 L CB -0.052 42.005 42.059 -0.004 0.000 1.146 140 L HN 0.256 nan 8.230 nan 0.000 0.484 141 V N -3.786 115.863 119.914 -0.441 0.000 3.141 141 V HA 0.892 5.012 4.120 0.000 0.000 0.312 141 V C -0.254 175.496 176.094 -0.573 0.000 1.157 141 V CA -0.351 61.311 62.300 -1.064 0.000 1.041 141 V CB 1.796 32.923 31.823 -1.160 0.000 1.071 141 V HN 0.131 nan 8.190 nan 0.000 0.441 142 T N -1.191 113.056 114.554 -0.513 0.000 2.901 142 T HA 0.581 4.931 4.350 0.000 0.000 0.293 142 T C -0.607 174.152 174.700 0.099 0.000 1.084 142 T CA -1.022 61.057 62.100 -0.035 0.000 1.008 142 T CB 1.699 70.635 68.868 0.113 0.000 1.170 142 T HN 0.840 nan 8.240 nan 0.000 0.509 143 K N 1.591 122.090 120.400 0.166 0.000 2.550 143 K HA 0.262 4.582 4.320 0.000 0.000 0.280 143 K C 0.508 177.235 176.600 0.211 0.000 0.987 143 K CA 0.038 56.447 56.287 0.203 0.000 1.048 143 K CB 0.002 32.597 32.500 0.159 0.000 0.879 143 K HN 0.705 nan 8.250 nan 0.000 0.491 144 V N -1.201 118.849 119.914 0.227 0.000 3.103 144 V HA 0.325 4.445 4.120 0.000 0.000 0.318 144 V C 0.757 176.954 176.094 0.172 0.000 1.114 144 V CA -0.814 61.612 62.300 0.209 0.000 1.020 144 V CB 1.700 33.665 31.823 0.236 0.000 1.085 144 V HN 0.532 nan 8.190 nan 0.000 0.446 145 D N 0.414 120.897 120.400 0.138 0.000 2.144 145 D HA 0.110 4.750 4.640 0.000 0.000 0.207 145 D C 0.516 176.907 176.300 0.151 0.000 0.970 145 D CA 1.391 55.468 54.000 0.128 0.000 0.853 145 D CB 0.368 41.214 40.800 0.076 0.000 1.007 145 D HN 0.419 nan 8.370 nan 0.000 0.469 146 V N 1.434 121.422 119.914 0.123 0.000 2.680 146 V HA 0.377 4.497 4.120 0.000 0.000 0.309 146 V C -0.056 176.129 176.094 0.152 0.000 1.052 146 V CA -0.756 61.622 62.300 0.129 0.000 0.908 146 V CB 2.822 34.677 31.823 0.053 0.000 1.001 146 V HN -0.045 nan 8.190 nan 0.000 0.431 147 I N 4.062 124.726 120.570 0.156 0.000 2.362 147 I HA 0.422 4.592 4.170 0.000 0.000 0.289 147 I C -1.183 175.013 176.117 0.131 0.000 0.994 147 I CA -0.317 61.078 61.300 0.158 0.000 1.158 147 I CB 1.541 39.633 38.000 0.152 0.000 1.315 147 I HN 0.570 nan 8.210 nan 0.000 0.451 148 F N 6.974 126.889 119.950 -0.057 0.000 2.426 148 F HA 0.435 4.962 4.527 0.000 0.000 0.348 148 F C -0.196 175.472 175.800 -0.220 0.000 1.124 148 F CA -0.364 57.515 58.000 -0.202 0.000 1.008 148 F CB 1.150 39.889 39.000 -0.435 0.000 1.139 148 F HN 0.416 nan 8.300 nan 0.000 0.452 149 E N 4.512 124.219 120.200 -0.823 0.000 2.199 149 E HA 0.243 4.593 4.350 0.000 0.000 0.265 149 E C -1.873 174.356 176.600 -0.619 0.000 0.882 149 E CA -0.535 55.565 56.400 -0.500 0.000 0.759 149 E CB 1.350 30.916 29.700 -0.224 0.000 1.148 149 E HN 0.624 nan 8.360 nan 0.000 0.412 150 D N 4.517 124.747 120.400 -0.283 0.000 2.586 150 D HA 0.172 4.813 4.640 0.000 0.000 0.254 150 D C -1.532 174.796 176.300 0.047 0.000 1.248 150 D CA -0.338 53.592 54.000 -0.116 0.000 0.843 150 D CB 0.670 41.470 40.800 -0.000 0.000 1.332 150 D HN 0.208 nan 8.370 nan 0.000 0.523 151 V N -0.293 119.635 119.914 0.023 0.000 2.769 151 V HA 0.944 5.064 4.120 0.000 0.000 0.312 151 V C 0.229 176.338 176.094 0.025 0.000 1.061 151 V CA -1.154 61.171 62.300 0.040 0.000 0.931 151 V CB 1.645 33.488 31.823 0.033 0.000 1.010 151 V HN 0.404 nan 8.190 nan 0.000 0.433 152 A N 4.006 126.836 122.820 0.017 0.000 2.671 152 A HA 0.652 4.972 4.320 0.000 0.000 0.306 152 A C 0.117 177.683 177.584 -0.031 0.000 1.473 152 A CA -0.174 51.864 52.037 0.001 0.000 1.155 152 A CB -0.501 18.499 19.000 -0.000 0.000 1.123 152 A HN 0.827 nan 8.150 nan 0.000 0.545 153 Q N 1.938 121.723 119.800 -0.025 0.000 2.281 153 Q HA 0.212 4.552 4.340 0.000 0.000 0.263 153 Q C -2.521 173.461 176.000 -0.030 0.000 0.989 153 Q CA -1.435 54.346 55.803 -0.036 0.000 0.852 153 Q CB 2.248 30.966 28.738 -0.032 0.000 1.337 153 Q HN 0.258 nan 8.270 nan 0.000 0.418 154 P HA -0.142 nan 4.420 nan 0.000 0.215 154 P C 1.002 178.284 177.300 -0.029 0.000 1.153 154 P CA 1.674 64.755 63.100 -0.032 0.000 0.853 154 P CB 0.260 31.940 31.700 -0.032 0.000 0.788 155 T N -2.615 111.923 114.554 -0.026 0.000 3.098 155 T HA -0.134 4.216 4.350 0.000 0.000 0.266 155 T C 1.654 176.341 174.700 -0.021 0.000 1.145 155 T CA 0.372 62.458 62.100 -0.022 0.000 1.092 155 T CB -0.749 68.109 68.868 -0.016 0.000 0.908 155 T HN 0.174 nan 8.240 nan 0.000 0.526 156 Q N 1.044 120.831 119.800 -0.022 0.000 2.191 156 Q HA -0.386 3.954 4.340 0.000 0.000 0.219 156 Q C 2.421 178.403 176.000 -0.030 0.000 1.044 156 Q CA 2.398 58.187 55.803 -0.024 0.000 0.933 156 Q CB -0.647 28.074 28.738 -0.028 0.000 1.049 156 Q HN 0.756 nan 8.270 nan 0.000 0.424 157 A N 0.988 123.785 122.820 -0.039 0.000 1.835 157 A HA -0.251 4.069 4.320 0.000 0.000 0.215 157 A C 1.850 179.425 177.584 -0.015 0.000 1.199 157 A CA 2.172 54.185 52.037 -0.041 0.000 0.615 157 A CB -0.615 18.355 19.000 -0.050 0.000 0.838 157 A HN 0.526 nan 8.150 nan 0.000 0.444 158 K N -0.212 120.173 120.400 -0.025 0.000 2.211 158 K HA 0.006 4.326 4.320 0.000 0.000 0.203 158 K C 1.802 178.385 176.600 -0.028 0.000 1.050 158 K CA 1.387 57.651 56.287 -0.039 0.000 0.945 158 K CB -0.514 31.959 32.500 -0.046 0.000 0.732 158 K HN 0.495 nan 8.250 nan 0.000 0.451 159 I N 1.464 122.032 120.570 -0.005 0.000 2.208 159 I HA -0.277 3.893 4.170 0.000 0.000 0.245 159 I C 2.422 178.564 176.117 0.042 0.000 1.097 159 I CA 0.955 62.269 61.300 0.023 0.000 1.363 159 I CB -0.252 37.768 38.000 0.034 0.000 1.051 159 I HN 0.118 nan 8.210 nan 0.000 0.413 160 L N 0.572 121.821 121.223 0.044 0.000 2.201 160 L HA -0.114 4.227 4.340 0.000 0.000 0.212 160 L C 2.161 179.121 176.870 0.150 0.000 1.105 160 L CA 1.686 56.582 54.840 0.093 0.000 0.775 160 L CB -0.213 41.891 42.059 0.074 0.000 0.913 160 L HN 0.107 nan 8.230 nan 0.000 0.440 161 I N -0.961 119.631 120.570 0.036 0.000 2.277 161 I HA -0.175 3.995 4.170 0.000 0.000 0.243 161 I C 1.945 177.881 176.117 -0.301 0.000 1.094 161 I CA 0.793 61.959 61.300 -0.223 0.000 1.393 161 I CB -0.434 37.364 38.000 -0.337 0.000 1.078 161 I HN 0.178 nan 8.210 nan 0.000 0.417 162 D N 1.104 121.403 120.400 -0.169 0.000 2.092 162 D HA -0.186 4.454 4.640 0.000 0.000 0.193 162 D C 1.873 178.101 176.300 -0.122 0.000 0.994 162 D CA 1.272 55.180 54.000 -0.153 0.000 0.828 162 D CB -0.548 40.202 40.800 -0.084 0.000 0.963 162 D HN 0.218 nan 8.370 nan 0.000 0.450 163 N N 0.243 118.946 118.700 0.006 0.000 2.364 163 N HA -0.079 4.661 4.740 0.000 0.000 0.183 163 N C 1.530 177.116 175.510 0.127 0.000 1.022 163 N CA 0.894 54.026 53.050 0.137 0.000 0.883 163 N CB 0.066 38.715 38.487 0.270 0.000 0.965 163 N HN 0.129 nan 8.380 nan 0.000 0.438 164 A N 1.518 124.384 122.820 0.077 0.000 1.935 164 A HA -0.076 4.244 4.320 0.000 0.000 0.214 164 A C 1.597 179.213 177.584 0.052 0.000 1.178 164 A CA 0.727 52.863 52.037 0.165 0.000 0.640 164 A CB -0.127 19.104 19.000 0.386 0.000 0.825 164 A HN 0.376 nan 8.150 nan 0.000 0.447 165 K N -0.619 119.686 120.400 -0.159 0.000 2.665 165 K HA 0.544 4.864 4.320 0.000 0.000 0.214 165 K C 0.552 177.052 176.600 -0.167 0.000 1.032 165 K CA 0.619 56.833 56.287 -0.122 0.000 1.198 165 K CB 0.068 32.416 32.500 -0.254 0.000 0.941 165 K HN 0.253 nan 8.250 nan 0.000 0.491 166 A N -0.173 122.499 122.820 -0.246 0.000 2.533 166 A HA 0.227 4.547 4.320 0.000 0.000 0.180 166 A C 0.312 177.544 177.584 -0.587 0.000 1.566 166 A CA -0.266 51.456 52.037 -0.524 0.000 1.153 166 A CB 0.351 18.828 19.000 -0.871 0.000 1.462 166 A HN 0.300 nan 8.150 nan 0.000 0.523 167 Y N -1.835 118.504 120.300 0.064 0.000 2.563 167 Y HA 0.433 4.983 4.550 0.000 0.000 0.273 167 Y C 0.062 176.033 175.900 0.118 0.000 1.034 167 Y CA -1.245 56.905 58.100 0.083 0.000 1.217 167 Y CB 0.461 38.979 38.460 0.097 0.000 1.380 167 Y HN 0.182 nan 8.280 nan 0.000 0.568 168 L N 2.255 123.630 121.223 0.254 0.000 2.305 168 L HA 0.400 4.740 4.340 0.000 0.000 0.281 168 L C 0.022 177.006 176.870 0.190 0.000 1.085 168 L CA -0.731 54.253 54.840 0.239 0.000 0.813 168 L CB 0.665 42.892 42.059 0.279 0.000 1.157 168 L HN -0.045 nan 8.230 nan 0.000 0.436 169 K N 4.726 125.228 120.400 0.170 0.000 2.382 169 K HA 0.201 4.521 4.320 0.000 0.000 0.275 169 K C -0.061 176.608 176.600 0.115 0.000 1.009 169 K CA -0.168 56.197 56.287 0.131 0.000 0.970 169 K CB 0.414 32.987 32.500 0.121 0.000 0.934 169 K HN 0.536 nan 8.250 nan 0.000 0.479 170 R N 0.754 121.303 120.500 0.082 0.000 2.640 170 R HA -0.021 4.319 4.340 0.000 0.000 0.270 170 R C 0.904 177.229 176.300 0.041 0.000 1.024 170 R CA 0.945 57.075 56.100 0.051 0.000 1.085 170 R CB 0.095 30.409 30.300 0.024 0.000 0.963 170 R HN 1.001 nan 8.270 nan 0.000 0.426 171 G N 1.294 110.099 108.800 0.008 0.000 2.179 171 G HA2 -0.245 3.715 3.960 0.000 0.000 0.257 171 G HA3 -0.245 3.715 3.960 0.000 0.000 0.257 171 G C 0.328 175.218 174.900 -0.018 0.000 1.010 171 G CA 0.137 45.222 45.100 -0.026 0.000 0.736 171 G HN 0.889 nan 8.290 nan 0.000 0.513 172 G N -1.414 107.404 108.800 0.029 0.000 2.434 172 G HA2 0.646 4.606 3.960 0.000 0.000 0.330 172 G HA3 0.646 4.606 3.960 0.000 0.000 0.330 172 G C -0.448 174.469 174.900 0.030 0.000 1.155 172 G CA -1.043 44.123 45.100 0.111 0.000 0.917 172 G HN 0.244 nan 8.290 nan 0.000 0.493 173 Y N -0.653 119.677 120.300 0.051 0.000 2.354 173 Y HA 0.554 5.104 4.550 0.000 0.000 0.322 173 Y C 0.959 176.849 175.900 -0.018 0.000 1.253 173 Y CA -0.016 58.090 58.100 0.009 0.000 1.272 173 Y CB 2.246 40.703 38.460 -0.005 0.000 1.255 173 Y HN 0.652 nan 8.280 nan 0.000 0.500 174 G N 2.149 110.970 108.800 0.034 0.000 2.707 174 G HA2 0.605 4.565 3.960 0.000 0.000 0.299 174 G HA3 0.605 4.565 3.960 0.000 0.000 0.299 174 G C -1.471 173.401 174.900 -0.046 0.000 1.442 174 G CA -0.903 44.148 45.100 -0.081 0.000 1.009 174 G HN 0.461 nan 8.290 nan 0.000 0.515 175 M N 3.066 122.679 119.600 0.023 0.000 2.125 175 M HA 0.477 4.957 4.480 0.000 0.000 0.321 175 M C -0.732 175.479 176.300 -0.150 0.000 0.983 175 M CA -0.580 54.753 55.300 0.056 0.000 0.934 175 M CB 2.486 35.257 32.600 0.284 0.000 1.542 175 M HN 0.474 nan 8.290 nan 0.000 0.424 176 I N 2.366 122.871 120.570 -0.109 0.000 2.465 176 I HA 0.733 4.903 4.170 0.000 0.000 0.291 176 I C -0.752 175.334 176.117 -0.052 0.000 1.014 176 I CA -0.566 60.619 61.300 -0.192 0.000 1.093 176 I CB 1.429 39.349 38.000 -0.133 0.000 1.267 176 I HN 0.807 nan 8.210 nan 0.000 0.431 177 A N 7.878 130.618 122.820 -0.134 0.000 2.316 177 A HA 0.570 4.890 4.320 0.000 0.000 0.311 177 A C -0.664 176.994 177.584 0.123 0.000 1.339 177 A CA -0.399 51.669 52.037 0.052 0.000 0.960 177 A CB 0.258 19.295 19.000 0.062 0.000 1.152 177 A HN 0.501 nan 8.150 nan 0.000 0.547 178 V N 3.518 123.564 119.914 0.220 0.000 2.432 178 V HA 0.273 4.393 4.120 0.000 0.000 0.275 178 V C 0.474 176.696 176.094 0.213 0.000 1.043 178 V CA -0.473 61.959 62.300 0.220 0.000 0.925 178 V CB 1.320 33.334 31.823 0.317 0.000 0.985 178 V HN 0.841 nan 8.190 nan 0.000 0.466 179 K N 3.078 123.497 120.400 0.031 0.000 2.281 179 K HA 0.299 4.619 4.320 0.000 0.000 0.272 179 K C 1.268 177.803 176.600 -0.109 0.000 1.048 179 K CA -0.117 56.017 56.287 -0.256 0.000 0.898 179 K CB 1.289 33.604 32.500 -0.308 0.000 1.128 179 K HN 0.718 nan 8.250 nan 0.000 0.460 180 S N 4.012 119.644 115.700 -0.112 0.000 2.359 180 S HA -0.159 4.311 4.470 0.000 0.000 0.223 180 S C 1.586 176.084 174.600 -0.170 0.000 1.039 180 S CA 1.445 59.504 58.200 -0.234 0.000 1.042 180 S CB -0.054 62.862 63.200 -0.475 0.000 0.915 180 S HN 0.776 nan 8.310 nan 0.000 0.439 181 R N 1.041 121.455 120.500 -0.143 0.000 2.339 181 R HA 0.201 4.541 4.340 0.000 0.000 0.199 181 R C 1.936 178.193 176.300 -0.071 0.000 1.018 181 R CA 0.950 56.993 56.100 -0.095 0.000 1.036 181 R CB -1.522 28.736 30.300 -0.069 0.000 0.899 181 R HN 0.446 nan 8.270 nan 0.000 0.473 182 S N 0.393 116.049 115.700 -0.073 0.000 2.441 182 S HA 0.196 4.666 4.470 0.000 0.000 0.224 182 S C 1.800 176.372 174.600 -0.047 0.000 1.043 182 S CA -0.224 57.947 58.200 -0.049 0.000 0.948 182 S CB 0.079 63.255 63.200 -0.040 0.000 0.810 182 S HN 0.291 nan 8.310 nan 0.000 0.504 183 I N 0.630 121.166 120.570 -0.056 0.000 2.235 183 I HA 0.082 4.252 4.170 0.000 0.000 0.241 183 I C 0.277 176.361 176.117 -0.055 0.000 1.085 183 I CA 0.816 62.084 61.300 -0.052 0.000 1.378 183 I CB 0.157 38.123 38.000 -0.056 0.000 1.076 183 I HN 0.224 nan 8.210 nan 0.000 0.415 184 D N -0.119 120.239 120.400 -0.069 0.000 2.375 184 D HA 0.102 4.742 4.640 0.000 0.000 0.241 184 D C 0.386 176.646 176.300 -0.067 0.000 1.361 184 D CA -0.081 53.881 54.000 -0.063 0.000 0.995 184 D CB 2.207 42.969 40.800 -0.065 0.000 1.312 184 D HN -0.166 nan 8.370 nan 0.000 0.576 185 V N 3.609 123.492 119.914 -0.052 0.000 2.720 185 V HA -0.183 3.938 4.120 0.000 0.000 0.256 185 V C 2.122 178.189 176.094 -0.045 0.000 1.082 185 V CA 3.110 65.382 62.300 -0.047 0.000 1.101 185 V CB -0.152 31.651 31.823 -0.033 0.000 0.693 185 V HN 0.758 nan 8.190 nan 0.000 0.479 186 T N -2.463 112.066 114.554 -0.043 0.000 2.866 186 T HA -0.002 4.348 4.350 0.000 0.000 0.250 186 T C 1.309 175.981 174.700 -0.046 0.000 1.033 186 T CA 0.529 62.606 62.100 -0.038 0.000 1.145 186 T CB -0.158 68.692 68.868 -0.030 0.000 0.866 186 T HN 0.429 nan 8.240 nan 0.000 0.434 187 K N 1.458 121.825 120.400 -0.055 0.000 2.402 187 K HA 0.033 4.353 4.320 0.000 0.000 0.265 187 K C 0.004 176.554 176.600 -0.084 0.000 0.978 187 K CA -0.059 56.190 56.287 -0.064 0.000 0.913 187 K CB 0.304 32.762 32.500 -0.070 0.000 0.954 187 K HN 0.324 nan 8.250 nan 0.000 0.511 188 E N 2.126 122.277 120.200 -0.082 0.000 2.313 188 E HA 0.127 4.477 4.350 0.000 0.000 0.276 188 E C -2.178 174.324 176.600 -0.163 0.000 1.031 188 E CA -1.898 54.447 56.400 -0.092 0.000 0.857 188 E CB 1.354 31.020 29.700 -0.057 0.000 1.040 188 E HN 0.280 nan 8.360 nan 0.000 0.408 189 P HA -0.212 nan 4.420 nan 0.000 0.215 189 P C 0.643 177.676 177.300 -0.445 0.000 1.163 189 P CA 1.356 64.209 63.100 -0.412 0.000 0.894 189 P CB 0.252 31.807 31.700 -0.242 0.000 0.791 190 E N -0.846 119.277 120.200 -0.129 0.000 2.204 190 E HA -0.201 4.149 4.350 0.000 0.000 0.195 190 E C 2.044 178.648 176.600 0.006 0.000 0.990 190 E CA 1.213 57.629 56.400 0.026 0.000 0.821 190 E CB -0.849 28.890 29.700 0.065 0.000 0.750 190 E HN 0.100 nan 8.360 nan 0.000 0.477 191 Q N -0.196 119.570 119.800 -0.057 0.000 2.083 191 Q HA -0.041 4.299 4.340 0.000 0.000 0.198 191 Q C 2.201 178.172 176.000 -0.048 0.000 0.969 191 Q CA 1.186 56.968 55.803 -0.035 0.000 0.838 191 Q CB -0.181 28.528 28.738 -0.047 0.000 0.900 191 Q HN 0.271 nan 8.270 nan 0.000 0.436 192 V N 0.456 120.280 119.914 -0.150 0.000 2.237 192 V HA -0.251 3.869 4.120 0.000 0.000 0.245 192 V C 2.179 178.259 176.094 -0.024 0.000 1.046 192 V CA 1.873 64.079 62.300 -0.157 0.000 1.007 192 V CB -0.975 30.665 31.823 -0.305 0.000 0.638 192 V HN 0.286 nan 8.190 nan 0.000 0.445 193 F N 0.248 120.255 119.950 0.095 0.000 2.236 193 F HA -0.243 4.284 4.527 0.000 0.000 0.302 193 F C 2.544 178.451 175.800 0.180 0.000 1.073 193 F CA 1.743 59.867 58.000 0.206 0.000 1.336 193 F CB -0.268 38.880 39.000 0.246 0.000 1.040 193 F HN 0.095 nan 8.300 nan 0.000 0.507 194 K N 0.876 121.436 120.400 0.266 0.000 2.057 194 K HA -0.166 4.154 4.320 0.000 0.000 0.206 194 K C 1.750 178.424 176.600 0.123 0.000 1.050 194 K CA 1.559 57.954 56.287 0.180 0.000 0.935 194 K CB -0.059 32.509 32.500 0.113 0.000 0.715 194 K HN 0.337 nan 8.250 nan 0.000 0.439 195 E N 0.083 120.330 120.200 0.079 0.000 2.216 195 E HA -0.097 4.253 4.350 0.000 0.000 0.192 195 E C 2.005 178.617 176.600 0.021 0.000 0.988 195 E CA 0.648 57.071 56.400 0.039 0.000 0.834 195 E CB 0.136 29.843 29.700 0.012 0.000 0.772 195 E HN 0.080 nan 8.360 nan 0.000 0.479 196 V N 1.899 121.824 119.914 0.019 0.000 2.283 196 V HA -0.231 3.889 4.120 0.000 0.000 0.243 196 V C 2.395 178.423 176.094 -0.111 0.000 1.039 196 V CA 2.012 64.262 62.300 -0.084 0.000 1.016 196 V CB -0.372 31.343 31.823 -0.179 0.000 0.650 196 V HN 0.255 nan 8.190 nan 0.000 0.449 197 E N -0.191 119.995 120.200 -0.022 0.000 2.331 197 E HA -0.249 4.101 4.350 0.000 0.000 0.199 197 E C 2.362 179.010 176.600 0.080 0.000 1.008 197 E CA 0.933 57.380 56.400 0.078 0.000 0.843 197 E CB 0.007 29.880 29.700 0.289 0.000 0.761 197 E HN 0.350 nan 8.360 nan 0.000 0.507 198 R N 0.591 121.127 120.500 0.059 0.000 2.064 198 R HA -0.082 4.258 4.340 0.000 0.000 0.221 198 R C 2.135 178.460 176.300 0.040 0.000 1.136 198 R CA 1.395 57.527 56.100 0.052 0.000 0.980 198 R CB -0.245 30.081 30.300 0.044 0.000 0.876 198 R HN 0.218 nan 8.270 nan 0.000 0.437 199 E N 0.273 120.485 120.200 0.021 0.000 2.204 199 E HA -0.181 4.169 4.350 0.000 0.000 0.195 199 E C 1.754 178.378 176.600 0.041 0.000 0.990 199 E CA 0.815 57.224 56.400 0.015 0.000 0.821 199 E CB 0.129 29.825 29.700 -0.008 0.000 0.750 199 E HN 0.147 nan 8.360 nan 0.000 0.477 200 L N 0.056 121.312 121.223 0.055 0.000 2.270 200 L HA 0.023 4.363 4.340 0.000 0.000 0.210 200 L C 2.237 179.238 176.870 0.219 0.000 1.104 200 L CA 1.137 56.072 54.840 0.157 0.000 0.804 200 L CB -0.094 42.007 42.059 0.071 0.000 0.937 200 L HN -0.015 nan 8.230 nan 0.000 0.450 201 S N -1.065 114.716 115.700 0.135 0.000 2.489 201 S HA -0.143 4.327 4.470 0.000 0.000 0.228 201 S C 1.798 176.442 174.600 0.074 0.000 0.995 201 S CA 0.595 58.868 58.200 0.121 0.000 0.934 201 S CB -0.050 63.205 63.200 0.091 0.000 0.771 201 S HN 0.458 nan 8.310 nan 0.000 0.522 202 E N -0.455 119.782 120.200 0.062 0.000 2.265 202 E HA -0.159 4.191 4.350 0.000 0.000 0.196 202 E C 1.279 177.894 176.600 0.024 0.000 0.996 202 E CA 0.997 57.417 56.400 0.033 0.000 0.832 202 E CB 0.012 29.730 29.700 0.030 0.000 0.756 202 E HN 0.702 nan 8.360 nan 0.000 0.491 203 Y N -1.671 118.533 120.300 -0.159 0.000 2.435 203 Y HA 0.324 4.874 4.550 0.000 0.000 0.270 203 Y C -0.529 175.117 175.900 -0.423 0.000 1.093 203 Y CA -0.505 57.390 58.100 -0.341 0.000 1.226 203 Y CB 0.695 38.840 38.460 -0.524 0.000 1.289 203 Y HN -0.128 nan 8.280 nan 0.000 0.529 204 F N 1.119 121.118 119.950 0.082 0.000 2.594 204 F HA 0.375 4.902 4.527 0.000 0.000 0.335 204 F C 0.204 175.995 175.800 -0.015 0.000 1.058 204 F CA -1.083 56.928 58.000 0.019 0.000 0.981 204 F CB 1.182 40.240 39.000 0.096 0.000 1.289 204 F HN -0.256 nan 8.300 nan 0.000 0.490 205 E N 1.509 121.842 120.200 0.223 0.000 2.261 205 E HA 0.259 4.609 4.350 0.000 0.000 0.239 205 E C -1.180 175.482 176.600 0.104 0.000 0.991 205 E CA -0.382 56.079 56.400 0.101 0.000 0.847 205 E CB 0.772 30.491 29.700 0.032 0.000 1.223 205 E HN 0.422 nan 8.360 nan 0.000 0.446 206 V N 6.838 126.831 119.914 0.132 0.000 2.568 206 V HA -0.153 3.967 4.120 0.000 0.000 0.270 206 V C 1.552 177.705 176.094 0.099 0.000 0.963 206 V CA 0.902 63.282 62.300 0.133 0.000 1.161 206 V CB -0.651 31.272 31.823 0.168 0.000 0.969 206 V HN 0.782 nan 8.190 nan 0.000 0.464 207 I N 2.329 122.951 120.570 0.087 0.000 2.761 207 I HA 0.113 4.283 4.170 0.000 0.000 0.261 207 I C 1.089 177.253 176.117 0.079 0.000 1.198 207 I CA 0.842 62.194 61.300 0.087 0.000 1.482 207 I CB 0.137 38.208 38.000 0.119 0.000 1.100 207 I HN 0.752 nan 8.210 nan 0.000 0.445 208 E N 0.479 120.719 120.200 0.067 0.000 2.403 208 E HA 0.380 4.730 4.350 0.000 0.000 0.280 208 E C -1.158 175.398 176.600 -0.073 0.000 1.101 208 E CA -0.748 55.658 56.400 0.011 0.000 0.856 208 E CB 2.025 31.740 29.700 0.025 0.000 1.303 208 E HN 0.022 nan 8.360 nan 0.000 0.441 209 R N 2.591 122.976 120.500 -0.191 0.000 2.584 209 R HA 0.578 4.918 4.340 0.000 0.000 0.276 209 R C -2.254 173.831 176.300 -0.359 0.000 1.046 209 R CA -0.689 55.125 56.100 -0.476 0.000 0.906 209 R CB 1.275 31.210 30.300 -0.608 0.000 1.215 209 R HN 0.349 nan 8.270 nan 0.000 0.449 210 L N 2.997 123.982 121.223 -0.396 0.000 2.455 210 L HA 0.527 4.867 4.340 0.000 0.000 0.264 210 L C -1.459 175.249 176.870 -0.270 0.000 0.968 210 L CA -0.464 54.225 54.840 -0.252 0.000 0.827 210 L CB 2.121 44.087 42.059 -0.154 0.000 1.317 210 L HN 0.810 nan 8.230 nan 0.000 0.407 211 N N 2.987 121.571 118.700 -0.194 0.000 2.515 211 N HA 0.359 5.099 4.740 0.000 0.000 0.279 211 N C 0.169 175.647 175.510 -0.053 0.000 1.164 211 N CA -0.434 52.529 53.050 -0.144 0.000 0.982 211 N CB 0.829 39.266 38.487 -0.083 0.000 1.170 211 N HN 0.670 nan 8.380 nan 0.000 0.474 212 L N 1.259 122.488 121.223 0.011 0.000 2.607 212 L HA 0.249 4.589 4.340 0.000 0.000 0.228 212 L C 0.170 177.101 176.870 0.101 0.000 1.123 212 L CA 0.520 55.396 54.840 0.061 0.000 0.890 212 L CB -1.214 40.881 42.059 0.061 0.000 1.103 212 L HN 0.625 nan 8.230 nan 0.000 0.468 213 E N 1.674 121.909 120.200 0.059 0.000 2.398 213 E HA 0.039 4.389 4.350 0.000 0.000 0.263 213 E C -1.386 175.180 176.600 -0.056 0.000 1.046 213 E CA -1.113 55.293 56.400 0.011 0.000 0.908 213 E CB 0.800 30.506 29.700 0.008 0.000 0.963 213 E HN 0.082 nan 8.360 nan 0.000 0.431 214 P HA 0.000 nan 4.420 nan 0.000 0.255 214 P C 0.546 177.691 177.300 -0.259 0.000 1.248 214 P CA 0.450 63.404 63.100 -0.243 0.000 0.807 214 P CB 0.139 31.658 31.700 -0.301 0.000 1.150 215 Y N 0.713 121.023 120.300 0.016 0.000 2.184 215 Y HA 0.007 4.557 4.550 0.000 0.000 0.290 215 Y C 1.308 177.214 175.900 0.011 0.000 1.129 215 Y CA 1.034 59.153 58.100 0.031 0.000 1.144 215 Y CB -0.221 38.212 38.460 -0.045 0.000 0.995 215 Y HN -0.062 nan 8.280 nan 0.000 0.513 216 E N 0.194 120.464 120.200 0.118 0.000 2.248 216 E HA 0.288 4.638 4.350 0.000 0.000 0.267 216 E C -1.057 175.638 176.600 0.158 0.000 0.877 216 E CA -0.864 55.557 56.400 0.034 0.000 0.759 216 E CB 1.854 31.397 29.700 -0.263 0.000 1.182 216 E HN -0.033 nan 8.360 nan 0.000 0.418 217 K N 1.851 122.386 120.400 0.225 0.000 2.312 217 K HA 0.149 4.469 4.320 0.000 0.000 0.287 217 K C -0.677 176.101 176.600 0.297 0.000 1.062 217 K CA -0.115 56.301 56.287 0.216 0.000 0.934 217 K CB 0.347 32.931 32.500 0.139 0.000 1.027 217 K HN 0.313 nan 8.250 nan 0.000 0.478 218 D N 2.078 122.624 120.400 0.243 0.000 2.699 218 D HA -0.220 4.420 4.640 0.000 0.000 0.239 218 D C -0.802 175.711 176.300 0.354 0.000 1.136 218 D CA 1.003 55.157 54.000 0.256 0.000 0.668 218 D CB -0.954 39.896 40.800 0.083 0.000 1.060 218 D HN 0.577 nan 8.370 nan 0.000 0.429 219 H N -0.860 118.400 119.070 0.317 0.000 2.637 219 H HA 0.709 5.265 4.556 0.000 0.000 0.363 219 H C -0.240 175.118 175.328 0.050 0.000 1.131 219 H CA -0.444 55.760 56.048 0.261 0.000 1.183 219 H CB 2.152 32.002 29.762 0.146 0.000 1.637 219 H HN 0.159 nan 8.280 nan 0.000 0.531 220 A N 3.449 126.283 122.820 0.022 0.000 2.398 220 A HA 0.362 4.682 4.320 0.000 0.000 0.301 220 A C -1.385 176.135 177.584 -0.108 0.000 1.041 220 A CA -0.679 51.132 52.037 -0.377 0.000 0.711 220 A CB 1.402 19.633 19.000 -1.282 0.000 1.240 220 A HN 0.465 nan 8.150 nan 0.000 0.420 221 L N 2.871 123.996 121.223 -0.162 0.000 2.257 221 L HA 0.810 5.150 4.340 0.000 0.000 0.290 221 L C -1.539 175.262 176.870 -0.115 0.000 1.044 221 L CA -0.050 54.778 54.840 -0.020 0.000 0.810 221 L CB -0.283 41.771 42.059 -0.008 0.000 1.193 221 L HN 0.488 nan 8.230 nan 0.000 0.425 222 F N 4.430 124.337 119.950 -0.071 0.000 2.440 222 F HA 0.728 5.255 4.527 0.000 0.000 0.328 222 F C 0.251 176.027 175.800 -0.039 0.000 1.070 222 F CA -0.556 57.409 58.000 -0.059 0.000 1.011 222 F CB 1.932 40.897 39.000 -0.059 0.000 1.226 222 F HN 0.437 nan 8.300 nan 0.000 0.491 223 V N 0.752 120.761 119.914 0.158 0.000 2.709 223 V HA 0.956 5.076 4.120 0.000 0.000 0.308 223 V C -1.069 175.067 176.094 0.070 0.000 1.062 223 V CA -0.932 61.435 62.300 0.110 0.000 0.901 223 V CB 1.297 33.206 31.823 0.143 0.000 1.003 223 V HN 0.890 nan 8.190 nan 0.000 0.425 224 V N 1.893 121.782 119.914 -0.041 0.000 3.181 224 V HA 0.797 4.917 4.120 0.000 0.000 0.308 224 V C -0.723 175.253 176.094 -0.196 0.000 1.214 224 V CA -1.054 61.164 62.300 -0.137 0.000 1.053 224 V CB 2.346 33.930 31.823 -0.397 0.000 1.069 224 V HN 1.160 nan 8.190 nan 0.000 0.441 225 R N 0.639 121.051 120.500 -0.146 0.000 2.686 225 R HA 0.529 4.869 4.340 0.000 0.000 0.286 225 R C -0.944 175.421 176.300 0.107 0.000 0.969 225 R CA -0.887 55.069 56.100 -0.239 0.000 0.898 225 R CB 2.291 32.303 30.300 -0.479 0.000 1.183 225 R HN 0.910 nan 8.270 nan 0.000 0.456 226 K N 4.505 124.984 120.400 0.131 0.000 2.339 226 K HA 0.201 4.521 4.320 0.000 0.000 0.286 226 K C -1.926 174.654 176.600 -0.034 0.000 1.050 226 K CA -1.486 54.912 56.287 0.185 0.000 0.956 226 K CB 0.748 33.383 32.500 0.225 0.000 0.990 226 K HN 0.272 nan 8.250 nan 0.000 0.475 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.009 63.100 -0.152 0.000 0.800 227 P CB 0.000 31.554 31.700 -0.243 0.000 0.726