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 1vs7_1_I DATA FIRST_RESID 3 DATA SEQUENCE NQYYGTGRRK SSAARVFIKP GNGKIVINQR SLEQYFGRET ARMVVRQPLE DATA SEQUENCE LVDMVEKLDL YITVKGGGIS GQAGAIRHGI TRALMEYDES LRSELRKAGF DATA SEQUENCE VTRDARQVER KKVGLRKARR RPQFSKR 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.416 175.510 -0.157 0.000 1.280 3 N CA 0.000 53.005 53.050 -0.075 0.000 0.885 3 N CB 0.000 38.431 38.487 -0.092 0.000 1.341 4 Q N 0.244 119.961 119.800 -0.139 0.000 2.469 4 Q HA 0.046 4.386 4.340 0.000 0.000 0.279 4 Q C -0.305 175.715 176.000 0.033 0.000 1.097 4 Q CA 0.457 56.179 55.803 -0.135 0.000 0.951 4 Q CB 0.376 29.060 28.738 -0.089 0.000 1.297 4 Q HN 0.250 nan 8.270 nan 0.000 0.465 5 Y N -0.497 119.908 120.300 0.176 0.000 2.865 5 Y HA 0.479 5.029 4.550 0.000 0.000 0.404 5 Y C -0.292 175.856 175.900 0.413 0.000 1.281 5 Y CA -1.058 57.175 58.100 0.221 0.000 1.502 5 Y CB 0.231 38.775 38.460 0.141 0.000 1.563 5 Y HN 0.675 nan 8.280 nan 0.000 0.763 6 Y N -1.375 119.140 120.300 0.359 0.000 2.638 6 Y HA 0.566 5.116 4.550 0.000 0.000 0.334 6 Y C -1.201 174.709 175.900 0.017 0.000 1.182 6 Y CA -1.069 57.154 58.100 0.205 0.000 1.102 6 Y CB 1.365 39.977 38.460 0.254 0.000 1.343 6 Y HN 0.621 nan 8.280 nan 0.000 0.463 7 G N 1.780 109.756 108.800 -1.372 0.000 2.740 7 G HA2 0.443 4.403 3.960 0.000 0.000 0.296 7 G HA3 0.443 4.403 3.960 0.000 0.000 0.296 7 G C 0.010 174.155 174.900 -1.258 0.000 1.439 7 G CA -0.198 44.251 45.100 -1.085 0.000 1.066 7 G HN 1.044 nan 8.290 nan 0.000 0.527 8 T N 0.017 114.131 114.554 -0.732 0.000 2.613 8 T HA 0.400 4.750 4.350 0.000 0.000 0.248 8 T C 1.552 176.149 174.700 -0.172 0.000 1.107 8 T CA 1.188 63.127 62.100 -0.269 0.000 1.238 8 T CB -0.834 68.026 68.868 -0.013 0.000 0.899 8 T HN 2.452 nan 8.240 nan 0.000 0.400 9 G N 1.697 110.464 108.800 -0.054 0.000 3.414 9 G HA2 -0.056 3.904 3.960 0.000 0.000 0.504 9 G HA3 -0.056 3.904 3.960 0.000 0.000 0.504 9 G C -0.559 174.415 174.900 0.123 0.000 0.936 9 G CA -0.355 44.816 45.100 0.117 0.000 0.748 9 G HN 0.835 nan 8.290 nan 0.000 0.408 10 R N 0.859 121.456 120.500 0.163 0.000 2.515 10 R HA 0.664 5.004 4.340 0.000 0.000 0.278 10 R C -0.523 175.740 176.300 -0.061 0.000 1.107 10 R CA -1.105 55.015 56.100 0.034 0.000 0.945 10 R CB 2.143 32.469 30.300 0.044 0.000 1.219 10 R HN 0.650 nan 8.270 nan 0.000 0.434 11 R N 1.951 122.426 120.500 -0.042 0.000 2.510 11 R HA 0.217 4.557 4.340 0.000 0.000 0.287 11 R C -1.233 175.050 176.300 -0.028 0.000 1.084 11 R CA -0.747 55.316 56.100 -0.062 0.000 0.934 11 R CB 0.684 30.945 30.300 -0.065 0.000 1.201 11 R HN 0.563 nan 8.270 nan 0.000 0.431 12 K N 3.777 124.159 120.400 -0.029 0.000 3.451 12 K HA -0.238 4.082 4.320 0.000 0.000 0.273 12 K C -0.520 176.077 176.600 -0.004 0.000 0.944 12 K CA 1.173 57.451 56.287 -0.015 0.000 0.734 12 K CB -1.749 30.744 32.500 -0.013 0.000 1.437 12 K HN 1.307 nan 8.250 nan 0.000 0.454 13 S N -2.851 112.848 115.700 -0.002 0.000 3.748 13 S HA -0.202 4.268 4.470 0.000 0.000 0.329 13 S C -0.187 174.420 174.600 0.012 0.000 1.104 13 S CA 0.930 59.133 58.200 0.006 0.000 0.954 13 S CB -1.572 61.633 63.200 0.008 0.000 0.910 13 S HN 0.412 nan 8.310 nan 0.000 0.494 14 S N 1.558 117.265 115.700 0.012 0.000 2.448 14 S HA 0.731 5.201 4.470 0.000 0.000 0.320 14 S C 0.275 174.885 174.600 0.017 0.000 1.071 14 S CA -0.027 58.184 58.200 0.020 0.000 1.113 14 S CB 1.470 64.685 63.200 0.025 0.000 0.972 14 S HN 1.201 nan 8.310 nan 0.000 0.465 15 A N 3.254 126.084 122.820 0.017 0.000 2.343 15 A HA 0.698 5.018 4.320 0.000 0.000 0.305 15 A C 0.348 177.924 177.584 -0.014 0.000 1.308 15 A CA -0.517 51.526 52.037 0.011 0.000 0.949 15 A CB -0.145 18.865 19.000 0.017 0.000 1.148 15 A HN 0.892 nan 8.150 nan 0.000 0.545 16 A N 3.122 125.923 122.820 -0.032 0.000 2.320 16 A HA 0.879 5.199 4.320 0.000 0.000 0.334 16 A C 0.249 177.746 177.584 -0.145 0.000 1.147 16 A CA -0.757 51.222 52.037 -0.096 0.000 0.820 16 A CB 0.987 19.930 19.000 -0.095 0.000 1.218 16 A HN 0.838 nan 8.150 nan 0.000 0.482 17 R N 1.176 121.525 120.500 -0.252 0.000 2.810 17 R HA 0.464 4.804 4.340 0.000 0.000 0.280 17 R C -1.505 174.359 176.300 -0.727 0.000 1.517 17 R CA -0.136 55.750 56.100 -0.357 0.000 1.063 17 R CB 1.286 31.502 30.300 -0.140 0.000 1.275 17 R HN 0.895 nan 8.270 nan 0.000 0.464 18 V N 0.293 119.675 119.914 -0.887 0.000 3.046 18 V HA 0.830 4.950 4.120 0.000 0.000 0.316 18 V C -1.107 174.325 176.094 -1.103 0.000 1.104 18 V CA -0.888 60.846 62.300 -0.942 0.000 1.006 18 V CB 2.196 33.740 31.823 -0.465 0.000 1.058 18 V HN 0.425 nan 8.190 nan 0.000 0.440 19 F N 0.983 120.941 119.950 0.014 0.000 2.617 19 F HA 0.630 5.157 4.527 0.000 0.000 0.325 19 F C -0.304 175.525 175.800 0.048 0.000 1.179 19 F CA -0.781 57.269 58.000 0.084 0.000 0.965 19 F CB 1.358 40.444 39.000 0.143 0.000 1.232 19 F HN 0.334 nan 8.300 nan 0.000 0.461 20 I N 4.002 124.703 120.570 0.218 0.000 2.379 20 I HA 0.278 4.448 4.170 0.000 0.000 0.290 20 I C -0.134 175.951 176.117 -0.054 0.000 1.063 20 I CA -0.022 61.341 61.300 0.105 0.000 1.351 20 I CB 1.061 39.148 38.000 0.145 0.000 1.410 20 I HN 0.608 nan 8.210 nan 0.000 0.505 21 K N 9.276 129.608 120.400 -0.115 0.000 2.501 21 K HA 0.463 4.783 4.320 0.000 0.000 0.252 21 K C -2.710 173.791 176.600 -0.166 0.000 0.934 21 K CA -1.811 54.342 56.287 -0.224 0.000 0.797 21 K CB 2.578 34.985 32.500 -0.155 0.000 1.270 21 K HN 0.144 nan 8.250 nan 0.000 0.431 22 P HA 0.040 nan 4.420 nan 0.000 0.266 22 P C -0.506 176.747 177.300 -0.077 0.000 1.215 22 P CA 0.335 63.367 63.100 -0.113 0.000 0.763 22 P CB 1.340 32.988 31.700 -0.087 0.000 0.806 23 G N 3.660 112.425 108.800 -0.057 0.000 2.522 23 G HA2 0.075 4.035 3.960 0.000 0.000 0.177 23 G HA3 0.075 4.035 3.960 0.000 0.000 0.177 23 G C 0.537 175.420 174.900 -0.029 0.000 1.298 23 G CA 0.283 45.358 45.100 -0.042 0.000 0.670 23 G HN 0.562 nan 8.290 nan 0.000 0.664 24 N N -3.209 115.477 118.700 -0.024 0.000 2.035 24 N HA 0.245 4.985 4.740 0.000 0.000 0.290 24 N C 1.085 176.588 175.510 -0.011 0.000 1.221 24 N CA 1.260 54.301 53.050 -0.015 0.000 0.736 24 N CB 0.338 38.818 38.487 -0.013 0.000 1.648 24 N HN 1.250 nan 8.380 nan 0.000 0.648 25 G N 0.319 109.111 108.800 -0.014 0.000 2.977 25 G HA2 -0.180 3.780 3.960 0.000 0.000 0.211 25 G HA3 -0.180 3.780 3.960 0.000 0.000 0.211 25 G C -0.300 174.595 174.900 -0.007 0.000 0.994 25 G CA -0.031 45.063 45.100 -0.010 0.000 0.795 25 G HN 0.620 nan 8.290 nan 0.000 0.518 26 K N 0.394 120.790 120.400 -0.006 0.000 2.339 26 K HA 0.507 4.827 4.320 0.000 0.000 0.260 26 K C 0.053 176.652 176.600 -0.001 0.000 0.989 26 K CA 0.538 56.824 56.287 -0.002 0.000 0.888 26 K CB 1.200 33.699 32.500 -0.001 0.000 0.983 26 K HN 0.807 nan 8.250 nan 0.000 0.515 27 I N -0.199 120.371 120.570 -0.000 0.000 2.637 27 I HA 0.215 4.385 4.170 0.000 0.000 0.285 27 I C -1.725 174.383 176.117 -0.015 0.000 1.222 27 I CA -0.955 60.341 61.300 -0.008 0.000 1.067 27 I CB 1.564 39.548 38.000 -0.026 0.000 1.279 27 I HN 0.445 nan 8.210 nan 0.000 0.441 28 V N 7.697 127.623 119.914 0.020 0.000 2.732 28 V HA 0.571 4.691 4.120 0.000 0.000 0.310 28 V C -0.195 175.844 176.094 -0.092 0.000 1.053 28 V CA -0.638 61.678 62.300 0.025 0.000 0.957 28 V CB 2.108 34.041 31.823 0.183 0.000 1.018 28 V HN 0.662 nan 8.190 nan 0.000 0.452 29 I N 3.176 123.626 120.570 -0.200 0.000 2.576 29 I HA 0.414 4.584 4.170 0.000 0.000 0.279 29 I C -0.795 175.074 176.117 -0.414 0.000 1.114 29 I CA -0.348 60.694 61.300 -0.429 0.000 1.076 29 I CB 0.528 38.108 38.000 -0.699 0.000 1.212 29 I HN 0.869 nan 8.210 nan 0.000 0.472 30 N N 5.592 124.085 118.700 -0.344 0.000 2.608 30 N HA -0.247 4.493 4.740 0.000 0.000 0.273 30 N C 0.466 175.954 175.510 -0.036 0.000 1.133 30 N CA 1.155 54.097 53.050 -0.181 0.000 0.726 30 N CB -0.656 37.720 38.487 -0.185 0.000 0.890 30 N HN 0.799 nan 8.380 nan 0.000 0.548 31 Q N -2.907 116.934 119.800 0.068 0.000 2.374 31 Q HA -0.314 4.026 4.340 0.000 0.000 0.154 31 Q C 0.114 176.142 176.000 0.046 0.000 1.717 31 Q CA 2.231 58.080 55.803 0.077 0.000 1.142 31 Q CB -0.498 28.278 28.738 0.063 0.000 1.099 31 Q HN 0.733 nan 8.270 nan 0.000 0.912 32 R N 0.401 120.907 120.500 0.010 0.000 2.649 32 R HA 0.582 4.922 4.340 0.000 0.000 0.270 32 R C 0.097 176.377 176.300 -0.032 0.000 1.105 32 R CA 0.217 56.328 56.100 0.019 0.000 1.193 32 R CB 0.892 31.259 30.300 0.112 0.000 1.120 32 R HN 0.114 nan 8.270 nan 0.000 0.561 33 S N 0.283 115.973 115.700 -0.017 0.000 2.739 33 S HA 0.180 4.650 4.470 0.000 0.000 0.306 33 S C 1.060 175.621 174.600 -0.066 0.000 1.115 33 S CA -0.772 57.409 58.200 -0.031 0.000 0.985 33 S CB 1.241 64.440 63.200 -0.001 0.000 1.133 33 S HN 0.563 nan 8.310 nan 0.000 0.541 34 L N 1.926 123.118 121.223 -0.053 0.000 1.952 34 L HA -0.159 4.181 4.340 0.000 0.000 0.231 34 L C 1.756 178.612 176.870 -0.023 0.000 1.088 34 L CA 2.096 56.906 54.840 -0.051 0.000 0.802 34 L CB -0.988 41.067 42.059 -0.007 0.000 0.903 34 L HN 0.839 nan 8.230 nan 0.000 0.439 35 E N -1.164 119.051 120.200 0.025 0.000 2.478 35 E HA -0.162 4.188 4.350 0.000 0.000 0.198 35 E C 2.023 178.656 176.600 0.056 0.000 1.046 35 E CA 0.233 56.672 56.400 0.065 0.000 0.870 35 E CB 0.026 29.761 29.700 0.058 0.000 0.818 35 E HN 0.554 nan 8.360 nan 0.000 0.527 36 Q N -0.501 119.316 119.800 0.027 0.000 2.049 36 Q HA -0.142 4.198 4.340 0.000 0.000 0.198 36 Q C 1.690 177.718 176.000 0.046 0.000 0.971 36 Q CA 1.196 57.022 55.803 0.037 0.000 0.833 36 Q CB -0.332 28.427 28.738 0.037 0.000 0.896 36 Q HN 0.394 nan 8.270 nan 0.000 0.434 37 Y N -0.427 119.737 120.300 -0.227 0.000 2.200 37 Y HA -0.087 4.463 4.550 0.000 0.000 0.290 37 Y C 0.407 176.178 175.900 -0.215 0.000 1.137 37 Y CA 0.882 58.748 58.100 -0.390 0.000 1.163 37 Y CB 0.267 38.226 38.460 -0.834 0.000 0.988 37 Y HN -0.064 nan 8.280 nan 0.000 0.518 38 F N -0.350 119.677 119.950 0.128 0.000 2.532 38 F HA 0.366 4.893 4.527 0.000 0.000 0.365 38 F C 0.785 176.607 175.800 0.035 0.000 1.112 38 F CA -1.041 56.990 58.000 0.052 0.000 1.082 38 F CB 0.840 39.878 39.000 0.064 0.000 1.319 38 F HN -0.170 nan 8.300 nan 0.000 0.457 39 G N 2.890 111.799 108.800 0.182 0.000 2.852 39 G HA2 0.117 4.077 3.960 0.000 0.000 0.280 39 G HA3 0.117 4.077 3.960 0.000 0.000 0.280 39 G C 0.442 175.396 174.900 0.089 0.000 0.731 39 G CA -0.218 44.945 45.100 0.105 0.000 2.037 39 G HN 0.815 nan 8.290 nan 0.000 0.560 40 R N 0.620 121.179 120.500 0.099 0.000 2.877 40 R HA -0.180 4.160 4.340 0.000 0.000 0.275 40 R C -0.150 176.179 176.300 0.049 0.000 0.924 40 R CA 1.335 57.475 56.100 0.068 0.000 0.715 40 R CB -1.001 29.326 30.300 0.045 0.000 1.761 40 R HN 0.757 nan 8.270 nan 0.000 0.498 41 E N -0.678 119.550 120.200 0.046 0.000 3.372 41 E HA 0.279 4.629 4.350 0.000 0.000 0.139 41 E C 0.294 176.872 176.600 -0.038 0.000 0.919 41 E CA -0.347 56.051 56.400 -0.003 0.000 0.891 41 E CB 0.401 30.088 29.700 -0.021 0.000 1.971 41 E HN 0.240 nan 8.360 nan 0.000 0.384 42 T N 0.116 114.613 114.554 -0.096 0.000 3.034 42 T HA 0.130 4.480 4.350 0.000 0.000 0.248 42 T C 1.573 176.163 174.700 -0.183 0.000 1.040 42 T CA 0.690 62.725 62.100 -0.108 0.000 1.107 42 T CB 0.059 68.868 68.868 -0.099 0.000 0.932 42 T HN 0.399 nan 8.240 nan 0.000 0.474 43 A N 1.608 124.205 122.820 -0.373 0.000 2.225 43 A HA -0.039 4.281 4.320 0.000 0.000 0.215 43 A C 2.214 179.554 177.584 -0.406 0.000 1.164 43 A CA 1.047 52.682 52.037 -0.670 0.000 0.710 43 A CB -0.413 17.598 19.000 -1.647 0.000 0.780 43 A HN 0.354 nan 8.150 nan 0.000 0.473 44 R N -0.475 119.959 120.500 -0.111 0.000 2.052 44 R HA -0.011 4.329 4.340 0.000 0.000 0.224 44 R C 2.167 178.498 176.300 0.051 0.000 1.149 44 R CA 1.325 57.491 56.100 0.111 0.000 0.962 44 R CB -0.384 29.994 30.300 0.131 0.000 0.856 44 R HN 0.629 nan 8.270 nan 0.000 0.433 45 M N 0.647 120.252 119.600 0.009 0.000 2.623 45 M HA -0.070 4.410 4.480 0.000 0.000 0.258 45 M C 1.611 177.910 176.300 -0.001 0.000 1.067 45 M CA 1.241 56.545 55.300 0.007 0.000 1.068 45 M CB -0.909 31.692 32.600 0.002 0.000 1.409 45 M HN -0.059 nan 8.290 nan 0.000 0.504 46 V N 1.309 121.215 119.914 -0.014 0.000 2.249 46 V HA -0.166 3.954 4.120 0.000 0.000 0.239 46 V C 2.856 178.934 176.094 -0.028 0.000 1.038 46 V CA 1.666 63.953 62.300 -0.023 0.000 1.005 46 V CB -1.269 30.530 31.823 -0.040 0.000 0.646 46 V HN 0.453 nan 8.190 nan 0.000 0.455 47 V N -0.565 119.358 119.914 0.014 0.000 2.688 47 V HA -0.181 3.939 4.120 0.000 0.000 0.256 47 V C 2.236 178.309 176.094 -0.034 0.000 1.084 47 V CA 2.243 64.542 62.300 -0.002 0.000 1.103 47 V CB -1.062 30.799 31.823 0.064 0.000 0.688 47 V HN 0.465 nan 8.190 nan 0.000 0.480 48 R N -0.667 119.826 120.500 -0.012 0.000 2.310 48 R HA 0.116 4.456 4.340 0.000 0.000 0.202 48 R C 2.216 178.497 176.300 -0.032 0.000 0.933 48 R CA 0.432 56.524 56.100 -0.014 0.000 1.054 48 R CB -0.039 30.268 30.300 0.013 0.000 0.985 48 R HN 0.699 nan 8.270 nan 0.000 0.489 49 Q N 0.365 120.126 119.800 -0.066 0.000 2.020 49 Q HA -0.049 4.291 4.340 0.000 0.000 0.198 49 Q C -0.977 174.930 176.000 -0.154 0.000 0.974 49 Q CA 1.208 56.968 55.803 -0.071 0.000 0.829 49 Q CB -0.496 28.195 28.738 -0.078 0.000 0.894 49 Q HN 0.319 nan 8.270 nan 0.000 0.433 50 P HA -0.168 nan 4.420 nan 0.000 0.220 50 P C 1.127 178.359 177.300 -0.114 0.000 1.148 50 P CA 1.245 64.132 63.100 -0.355 0.000 0.803 50 P CB 0.004 31.468 31.700 -0.395 0.000 0.782 51 L N -0.221 120.953 121.223 -0.081 0.000 2.072 51 L HA -0.051 4.289 4.340 0.000 0.000 0.205 51 L C 2.602 179.476 176.870 0.006 0.000 1.079 51 L CA 1.237 56.060 54.840 -0.028 0.000 0.752 51 L CB -1.245 40.798 42.059 -0.026 0.000 0.906 51 L HN -0.100 nan 8.230 nan 0.000 0.436 52 E N 0.270 120.476 120.200 0.011 0.000 2.455 52 E HA -0.147 4.203 4.350 0.000 0.000 0.202 52 E C 1.819 178.456 176.600 0.062 0.000 1.045 52 E CA 0.829 57.252 56.400 0.038 0.000 0.872 52 E CB 0.205 29.932 29.700 0.045 0.000 0.792 52 E HN 0.362 nan 8.360 nan 0.000 0.542 53 L N -0.813 120.455 121.223 0.075 0.000 2.609 53 L HA 0.024 4.364 4.340 0.000 0.000 0.230 53 L C 2.006 178.930 176.870 0.089 0.000 1.064 53 L CA 0.589 55.492 54.840 0.105 0.000 0.873 53 L CB -0.151 42.021 42.059 0.187 0.000 1.139 53 L HN -0.027 nan 8.230 nan 0.000 0.490 54 V N -4.034 115.925 119.914 0.075 0.000 3.621 54 V HA 0.278 4.398 4.120 0.000 0.000 0.285 54 V C -0.463 175.679 176.094 0.081 0.000 1.346 54 V CA -0.613 61.741 62.300 0.090 0.000 1.104 54 V CB -0.215 31.666 31.823 0.097 0.000 0.913 54 V HN 0.364 nan 8.190 nan 0.000 0.432 55 D N 1.024 121.457 120.400 0.056 0.000 7.535 55 D HA -0.126 4.514 4.640 0.000 0.000 0.259 55 D C -0.526 175.793 176.300 0.033 0.000 2.071 55 D CA 1.514 55.541 54.000 0.046 0.000 1.897 55 D CB -0.810 40.023 40.800 0.055 0.000 0.821 55 D HN 0.804 nan 8.370 nan 0.000 0.521 56 M N -1.894 117.717 119.600 0.018 0.000 3.637 56 M HA 0.658 5.138 4.480 0.000 0.000 0.416 56 M C 0.411 176.714 176.300 0.005 0.000 1.833 56 M CA -0.429 54.873 55.300 0.004 0.000 0.775 56 M CB 0.917 33.510 32.600 -0.011 0.000 2.841 56 M HN 0.345 nan 8.290 nan 0.000 0.449 57 V N -0.530 119.384 119.914 -0.001 0.000 2.070 57 V HA -0.268 3.852 4.120 0.000 0.000 0.100 57 V C 0.081 176.177 176.094 0.003 0.000 0.533 57 V CA 2.209 64.510 62.300 0.002 0.000 1.406 57 V CB -3.065 28.762 31.823 0.007 0.000 1.610 57 V HN 1.131 nan 8.190 nan 0.000 0.921 58 E N -2.679 117.523 120.200 0.003 0.000 3.601 58 E HA 0.329 4.679 4.350 0.000 0.000 0.142 58 E C 0.320 176.924 176.600 0.006 0.000 0.966 58 E CA -0.311 56.093 56.400 0.005 0.000 1.527 58 E CB 0.528 30.234 29.700 0.010 0.000 1.089 58 E HN 0.337 nan 8.360 nan 0.000 0.383 59 K N 0.155 120.554 120.400 -0.003 0.000 2.850 59 K HA 0.316 4.636 4.320 0.000 0.000 0.262 59 K C -0.234 176.346 176.600 -0.033 0.000 2.026 59 K CA 0.210 56.493 56.287 -0.007 0.000 1.108 59 K CB 0.132 32.633 32.500 0.000 0.000 2.419 59 K HN 0.139 nan 8.250 nan 0.000 0.398 60 L N 0.804 121.993 121.223 -0.058 0.000 2.342 60 L HA 0.615 4.955 4.340 0.000 0.000 0.271 60 L C -0.339 176.495 176.870 -0.060 0.000 1.008 60 L CA -0.660 54.129 54.840 -0.085 0.000 0.818 60 L CB 1.272 43.232 42.059 -0.164 0.000 1.296 60 L HN 0.226 nan 8.230 nan 0.000 0.427 61 D N 2.565 122.936 120.400 -0.049 0.000 2.269 61 D HA 0.586 5.226 4.640 0.000 0.000 0.244 61 D C -1.421 174.883 176.300 0.007 0.000 0.992 61 D CA -0.403 53.585 54.000 -0.019 0.000 0.894 61 D CB 1.977 42.770 40.800 -0.010 0.000 1.248 61 D HN 0.653 nan 8.370 nan 0.000 0.468 62 L N 0.626 121.870 121.223 0.034 0.000 2.388 62 L HA 0.474 4.814 4.340 0.000 0.000 0.264 62 L C -1.235 175.735 176.870 0.166 0.000 0.998 62 L CA -1.104 53.790 54.840 0.089 0.000 0.817 62 L CB 0.506 42.570 42.059 0.009 0.000 1.338 62 L HN 0.455 nan 8.230 nan 0.000 0.414 63 Y N 3.254 123.643 120.300 0.148 0.000 2.504 63 Y HA 0.575 5.125 4.550 0.000 0.000 0.339 63 Y C -0.062 175.878 175.900 0.067 0.000 0.974 63 Y CA -1.199 57.002 58.100 0.168 0.000 1.232 63 Y CB 0.463 39.109 38.460 0.310 0.000 1.108 63 Y HN 0.560 nan 8.280 nan 0.000 0.509 64 I N 5.369 125.742 120.570 -0.328 0.000 2.529 64 I HA 0.177 4.347 4.170 0.000 0.000 0.284 64 I C 0.169 175.903 176.117 -0.639 0.000 1.082 64 I CA 0.172 61.193 61.300 -0.465 0.000 1.406 64 I CB 0.855 38.628 38.000 -0.378 0.000 1.405 64 I HN 0.538 nan 8.210 nan 0.000 0.548 65 T N 5.263 119.515 114.554 -0.504 0.000 3.542 65 T HA 0.213 4.563 4.350 0.000 0.000 0.276 65 T C -0.448 174.113 174.700 -0.232 0.000 1.412 65 T CA -0.244 61.631 62.100 -0.375 0.000 1.664 65 T CB 0.468 69.183 68.868 -0.256 0.000 0.863 65 T HN 0.339 nan 8.240 nan 0.000 0.661 66 V N 2.101 121.877 119.914 -0.231 0.000 2.532 66 V HA 0.768 4.888 4.120 0.000 0.000 0.295 66 V C -0.792 175.275 176.094 -0.046 0.000 1.041 66 V CA -0.166 62.059 62.300 -0.126 0.000 0.926 66 V CB 1.472 33.226 31.823 -0.115 0.000 0.992 66 V HN 0.525 nan 8.190 nan 0.000 0.457 67 K N 3.597 123.996 120.400 -0.000 0.000 2.575 67 K HA 0.628 4.948 4.320 0.000 0.000 0.279 67 K C -0.429 176.193 176.600 0.037 0.000 0.969 67 K CA -0.304 56.004 56.287 0.035 0.000 0.868 67 K CB 2.016 34.531 32.500 0.025 0.000 1.457 67 K HN 1.409 nan 8.250 nan 0.000 0.426 68 G N 0.488 109.314 108.800 0.044 0.000 3.129 68 G HA2 0.227 4.187 3.960 0.000 0.000 0.686 68 G HA3 0.227 4.187 3.960 0.000 0.000 0.686 68 G C 0.133 175.056 174.900 0.038 0.000 0.989 68 G CA 0.032 45.153 45.100 0.035 0.000 0.810 68 G HN 1.129 nan 8.290 nan 0.000 0.539 69 G N 0.410 109.230 108.800 0.033 0.000 2.306 69 G HA2 0.646 4.606 3.960 0.000 0.000 0.262 69 G HA3 0.646 4.606 3.960 0.000 0.000 0.262 69 G C 0.484 175.404 174.900 0.033 0.000 1.263 69 G CA 0.696 45.815 45.100 0.031 0.000 1.088 69 G HN 2.626 nan 8.290 nan 0.000 0.489 70 G N -1.487 107.333 108.800 0.033 0.000 2.685 70 G HA2 0.688 4.648 3.960 0.000 0.000 0.298 70 G HA3 0.688 4.648 3.960 0.000 0.000 0.298 70 G C 1.233 176.159 174.900 0.044 0.000 1.277 70 G CA -0.088 45.028 45.100 0.027 0.000 0.986 70 G HN 0.931 nan 8.290 nan 0.000 0.487 71 I N 0.587 121.174 120.570 0.027 0.000 2.064 71 I HA -0.315 3.855 4.170 0.000 0.000 0.234 71 I C 3.120 179.247 176.117 0.018 0.000 1.019 71 I CA 2.415 63.736 61.300 0.036 0.000 1.301 71 I CB -0.547 37.442 38.000 -0.020 0.000 1.017 71 I HN 0.558 nan 8.210 nan 0.000 0.392 72 S N 0.989 116.669 115.700 -0.034 0.000 2.419 72 S HA -0.126 4.344 4.470 0.000 0.000 0.235 72 S C 2.078 176.673 174.600 -0.009 0.000 1.019 72 S CA 1.082 59.250 58.200 -0.054 0.000 0.982 72 S CB -1.371 61.797 63.200 -0.053 0.000 0.789 72 S HN 0.597 nan 8.310 nan 0.000 0.490 73 G N 1.384 110.194 108.800 0.016 0.000 2.408 73 G HA2 -0.120 3.840 3.960 0.000 0.000 0.217 73 G HA3 -0.120 3.840 3.960 0.000 0.000 0.217 73 G C 1.587 176.523 174.900 0.060 0.000 1.150 73 G CA 0.561 45.677 45.100 0.026 0.000 0.776 73 G HN 0.451 nan 8.290 nan 0.000 0.542 74 Q N 0.967 120.838 119.800 0.118 0.000 1.967 74 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 74 Q C 3.033 179.147 176.000 0.189 0.000 0.985 74 Q CA 1.533 57.455 55.803 0.197 0.000 0.839 74 Q CB -1.208 27.767 28.738 0.394 0.000 0.906 74 Q HN 0.376 nan 8.270 nan 0.000 0.423 75 A N 1.454 124.405 122.820 0.219 0.000 1.859 75 A HA -0.199 4.121 4.320 0.000 0.000 0.218 75 A C 2.442 180.065 177.584 0.064 0.000 1.209 75 A CA 2.518 54.645 52.037 0.149 0.000 0.639 75 A CB -1.574 17.406 19.000 -0.033 0.000 0.835 75 A HN 0.503 nan 8.150 nan 0.000 0.450 76 G N -0.921 107.895 108.800 0.026 0.000 2.469 76 G HA2 -0.072 3.888 3.960 0.000 0.000 0.220 76 G HA3 -0.072 3.888 3.960 0.000 0.000 0.220 76 G C 1.723 176.638 174.900 0.026 0.000 1.136 76 G CA 1.853 46.960 45.100 0.012 0.000 0.759 76 G HN 0.956 nan 8.290 nan 0.000 0.562 77 A N 0.643 123.482 122.820 0.032 0.000 1.873 77 A HA 0.112 4.432 4.320 0.000 0.000 0.215 77 A C 2.417 180.022 177.584 0.036 0.000 1.186 77 A CA 1.266 53.325 52.037 0.037 0.000 0.616 77 A CB -0.310 18.705 19.000 0.026 0.000 0.823 77 A HN 0.374 nan 8.150 nan 0.000 0.442 78 I N -1.107 119.472 120.570 0.014 0.000 2.179 78 I HA -0.214 3.956 4.170 0.000 0.000 0.242 78 I C 2.657 178.744 176.117 -0.049 0.000 1.088 78 I CA 1.181 62.458 61.300 -0.039 0.000 1.357 78 I CB -0.353 37.637 38.000 -0.016 0.000 1.051 78 I HN 0.214 nan 8.210 nan 0.000 0.409 79 R N 0.309 120.797 120.500 -0.019 0.000 2.200 79 R HA -0.229 4.111 4.340 0.000 0.000 0.234 79 R C 2.128 178.395 176.300 -0.055 0.000 1.127 79 R CA 1.650 57.710 56.100 -0.067 0.000 0.989 79 R CB -0.646 29.617 30.300 -0.062 0.000 0.869 79 R HN 0.459 nan 8.270 nan 0.000 0.459 80 H N -1.265 117.744 119.070 -0.103 0.000 2.384 80 H HA 0.106 4.662 4.556 0.000 0.000 0.300 80 H C 1.771 177.026 175.328 -0.121 0.000 1.057 80 H CA 1.742 57.738 56.048 -0.086 0.000 1.370 80 H CB -0.354 29.377 29.762 -0.052 0.000 1.417 80 H HN 0.266 nan 8.280 nan 0.000 0.527 81 G N 0.710 109.418 108.800 -0.154 0.000 2.422 81 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 81 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 81 G C 1.722 176.439 174.900 -0.305 0.000 1.146 81 G CA 0.992 45.915 45.100 -0.296 0.000 0.769 81 G HN 0.427 nan 8.290 nan 0.000 0.547 82 I N 0.607 121.041 120.570 -0.228 0.000 2.069 82 I HA -0.249 3.921 4.170 0.000 0.000 0.237 82 I C 3.010 179.021 176.117 -0.177 0.000 1.053 82 I CA 1.893 63.078 61.300 -0.190 0.000 1.311 82 I CB -0.744 37.157 38.000 -0.166 0.000 1.030 82 I HN 0.258 nan 8.210 nan 0.000 0.398 83 T N 0.677 115.119 114.554 -0.187 0.000 2.849 83 T HA -0.159 4.191 4.350 0.000 0.000 0.270 83 T C 1.824 176.432 174.700 -0.154 0.000 1.066 83 T CA 1.141 63.159 62.100 -0.137 0.000 1.130 83 T CB -0.195 68.613 68.868 -0.100 0.000 0.864 83 T HN 0.134 nan 8.240 nan 0.000 0.481 84 R N 0.324 120.675 120.500 -0.249 0.000 2.339 84 R HA 0.297 4.637 4.340 0.000 0.000 0.199 84 R C 1.790 177.981 176.300 -0.182 0.000 1.018 84 R CA 0.720 56.673 56.100 -0.245 0.000 1.036 84 R CB -0.527 29.561 30.300 -0.353 0.000 0.899 84 R HN 0.590 nan 8.270 nan 0.000 0.473 85 A N -0.098 122.633 122.820 -0.148 0.000 2.016 85 A HA 0.137 4.457 4.320 0.000 0.000 0.202 85 A C 1.906 179.451 177.584 -0.065 0.000 1.632 85 A CA -0.230 51.755 52.037 -0.087 0.000 0.891 85 A CB -0.274 18.695 19.000 -0.052 0.000 1.103 85 A HN 0.152 nan 8.150 nan 0.000 0.547 86 L N 0.735 121.948 121.223 -0.017 0.000 2.270 86 L HA -0.281 4.059 4.340 0.000 0.000 0.217 86 L C 2.737 179.627 176.870 0.034 0.000 1.107 86 L CA 1.501 56.384 54.840 0.071 0.000 0.772 86 L CB -0.608 41.498 42.059 0.078 0.000 0.902 86 L HN 0.579 nan 8.230 nan 0.000 0.439 87 M N 1.112 120.697 119.600 -0.025 0.000 2.088 87 M HA -0.272 4.208 4.480 0.000 0.000 0.256 87 M C 2.037 178.303 176.300 -0.057 0.000 1.071 87 M CA 2.777 58.057 55.300 -0.033 0.000 1.097 87 M CB -0.386 32.189 32.600 -0.041 0.000 1.315 87 M HN 0.424 nan 8.290 nan 0.000 0.406 88 E N -1.078 119.055 120.200 -0.112 0.000 2.250 88 E HA -0.158 4.192 4.350 0.000 0.000 0.192 88 E C 1.834 178.316 176.600 -0.196 0.000 0.986 88 E CA 1.036 57.342 56.400 -0.157 0.000 0.849 88 E CB -1.605 27.980 29.700 -0.193 0.000 0.797 88 E HN 0.641 nan 8.360 nan 0.000 0.482 89 Y N 1.888 121.953 120.300 -0.391 0.000 2.384 89 Y HA -0.085 4.465 4.550 0.000 0.000 0.289 89 Y C -0.380 175.479 175.900 -0.069 0.000 1.152 89 Y CA 1.525 59.474 58.100 -0.252 0.000 1.258 89 Y CB 0.330 38.738 38.460 -0.087 0.000 0.979 89 Y HN 0.042 nan 8.280 nan 0.000 0.549 90 D N -1.196 119.104 120.400 -0.166 0.000 2.087 90 D HA 0.063 4.703 4.640 0.000 0.000 0.161 90 D C 0.086 176.340 176.300 -0.077 0.000 1.196 90 D CA -0.098 53.788 54.000 -0.189 0.000 0.916 90 D CB 0.229 40.862 40.800 -0.278 0.000 2.216 90 D HN 0.008 nan 8.370 nan 0.000 0.512 91 E N 0.472 120.632 120.200 -0.066 0.000 2.118 91 E HA -0.086 4.264 4.350 0.000 0.000 0.195 91 E C 1.718 178.305 176.600 -0.021 0.000 0.992 91 E CA 1.240 57.618 56.400 -0.035 0.000 0.804 91 E CB 0.044 29.725 29.700 -0.032 0.000 0.741 91 E HN 0.389 nan 8.360 nan 0.000 0.458 92 S N 0.476 116.158 115.700 -0.029 0.000 2.420 92 S HA -0.156 4.314 4.470 0.000 0.000 0.237 92 S C 1.822 176.423 174.600 0.002 0.000 1.023 92 S CA 0.791 58.981 58.200 -0.016 0.000 0.991 92 S CB -0.291 62.895 63.200 -0.024 0.000 0.792 92 S HN 0.210 nan 8.310 nan 0.000 0.488 93 L N 0.861 122.090 121.223 0.010 0.000 2.042 93 L HA -0.152 4.188 4.340 0.000 0.000 0.210 93 L C 2.768 179.669 176.870 0.052 0.000 1.076 93 L CA 1.070 55.935 54.840 0.043 0.000 0.749 93 L CB -0.506 41.591 42.059 0.064 0.000 0.893 93 L HN 0.170 nan 8.230 nan 0.000 0.432 94 R N -0.239 120.284 120.500 0.037 0.000 2.119 94 R HA -0.198 4.142 4.340 0.000 0.000 0.246 94 R C 2.521 178.839 176.300 0.031 0.000 1.146 94 R CA 1.651 57.775 56.100 0.040 0.000 0.962 94 R CB -1.290 29.023 30.300 0.021 0.000 0.863 94 R HN 0.345 nan 8.270 nan 0.000 0.442 95 S N 0.634 116.344 115.700 0.016 0.000 2.381 95 S HA -0.198 4.272 4.470 0.000 0.000 0.230 95 S C 1.656 176.255 174.600 -0.003 0.000 1.052 95 S CA 1.617 59.819 58.200 0.004 0.000 1.068 95 S CB 0.041 63.242 63.200 0.001 0.000 0.918 95 S HN 0.273 nan 8.310 nan 0.000 0.448 96 E N 0.724 120.931 120.200 0.012 0.000 2.086 96 E HA 0.099 4.449 4.350 0.000 0.000 0.190 96 E C 2.225 178.811 176.600 -0.024 0.000 0.975 96 E CA 0.612 57.009 56.400 -0.004 0.000 0.813 96 E CB -0.525 29.194 29.700 0.031 0.000 0.768 96 E HN 0.550 nan 8.360 nan 0.000 0.457 97 L N 0.479 121.754 121.223 0.086 0.000 2.012 97 L HA -0.155 4.185 4.340 0.000 0.000 0.210 97 L C 2.516 179.408 176.870 0.038 0.000 1.073 97 L CA 1.376 56.349 54.840 0.222 0.000 0.748 97 L CB -0.486 41.735 42.059 0.270 0.000 0.891 97 L HN 0.024 nan 8.230 nan 0.000 0.431 98 R N 0.120 120.632 120.500 0.020 0.000 2.148 98 R HA -0.137 4.203 4.340 0.000 0.000 0.227 98 R C 2.144 178.402 176.300 -0.069 0.000 1.103 98 R CA 0.884 56.982 56.100 -0.004 0.000 0.983 98 R CB -0.172 30.132 30.300 0.007 0.000 0.874 98 R HN 0.300 nan 8.270 nan 0.000 0.451 99 K N 0.394 120.728 120.400 -0.109 0.000 2.393 99 K HA 0.127 4.447 4.320 0.000 0.000 0.193 99 K C 0.813 177.275 176.600 -0.229 0.000 1.026 99 K CA 0.347 56.556 56.287 -0.130 0.000 1.064 99 K CB 0.540 32.986 32.500 -0.089 0.000 0.833 99 K HN 0.092 nan 8.250 nan 0.000 0.521 100 A N 0.539 123.099 122.820 -0.433 0.000 2.545 100 A HA 0.326 4.646 4.320 0.000 0.000 0.277 100 A C 0.587 177.653 177.584 -0.864 0.000 1.301 100 A CA 0.188 51.791 52.037 -0.722 0.000 0.935 100 A CB -0.076 18.267 19.000 -1.095 0.000 1.093 100 A HN 0.311 nan 8.150 nan 0.000 0.519 101 G N -0.774 107.772 108.800 -0.423 0.000 2.351 101 G HA2 -0.280 3.680 3.960 0.000 0.000 0.297 101 G HA3 -0.280 3.680 3.960 0.000 0.000 0.297 101 G C 0.249 175.188 174.900 0.065 0.000 1.054 101 G CA 0.688 45.692 45.100 -0.160 0.000 1.123 101 G HN 0.548 nan 8.290 nan 0.000 0.512 102 F N -1.183 118.793 119.950 0.042 0.000 2.463 102 F HA 0.052 4.579 4.527 0.000 0.000 0.271 102 F C 2.565 178.437 175.800 0.120 0.000 0.888 102 F CA 0.282 58.322 58.000 0.066 0.000 1.149 102 F CB -0.323 38.700 39.000 0.037 0.000 1.071 102 F HN 0.252 nan 8.300 nan 0.000 0.802 103 V N -0.769 119.317 119.914 0.287 0.000 2.332 103 V HA -0.142 3.978 4.120 0.000 0.000 0.248 103 V C 0.977 177.235 176.094 0.272 0.000 1.055 103 V CA 1.218 63.643 62.300 0.209 0.000 1.038 103 V CB -1.740 30.152 31.823 0.115 0.000 0.651 103 V HN 0.216 nan 8.190 nan 0.000 0.450 104 T N 2.111 116.769 114.554 0.173 0.000 2.856 104 T HA 0.164 4.514 4.350 0.000 0.000 0.329 104 T C 0.274 175.013 174.700 0.065 0.000 1.094 104 T CA 0.275 62.439 62.100 0.107 0.000 1.112 104 T CB 0.246 69.146 68.868 0.053 0.000 1.009 104 T HN 0.456 nan 8.240 nan 0.000 0.550 105 R N 1.711 122.199 120.500 -0.020 0.000 2.422 105 R HA 0.192 4.532 4.340 0.000 0.000 0.307 105 R C -1.345 174.896 176.300 -0.098 0.000 1.004 105 R CA -0.677 55.325 56.100 -0.162 0.000 0.882 105 R CB 0.606 30.824 30.300 -0.135 0.000 1.164 105 R HN 0.614 nan 8.270 nan 0.000 0.489 106 D N 3.416 123.755 120.400 -0.101 0.000 2.479 106 D HA 0.034 4.674 4.640 0.000 0.000 0.253 106 D C 1.295 177.562 176.300 -0.055 0.000 1.278 106 D CA 0.352 54.317 54.000 -0.058 0.000 1.145 106 D CB 0.779 41.550 40.800 -0.047 0.000 1.118 106 D HN 0.553 nan 8.370 nan 0.000 0.513 107 A N 3.775 126.570 122.820 -0.041 0.000 2.032 107 A HA -0.232 4.088 4.320 0.000 0.000 0.221 107 A C 1.198 178.768 177.584 -0.023 0.000 1.165 107 A CA 0.581 52.600 52.037 -0.030 0.000 0.645 107 A CB -0.454 18.536 19.000 -0.018 0.000 0.807 107 A HN 0.651 nan 8.150 nan 0.000 0.453 108 R N 0.199 120.687 120.500 -0.021 0.000 2.526 108 R HA 0.068 4.408 4.340 0.000 0.000 0.319 108 R C -0.052 176.238 176.300 -0.016 0.000 0.888 108 R CA 0.584 56.675 56.100 -0.015 0.000 1.127 108 R CB -0.032 30.259 30.300 -0.014 0.000 0.888 108 R HN 0.474 nan 8.270 nan 0.000 0.410 109 Q N 2.876 122.669 119.800 -0.012 0.000 2.501 109 Q HA 0.211 4.551 4.340 0.000 0.000 0.288 109 Q C -0.901 175.095 176.000 -0.007 0.000 1.051 109 Q CA -1.046 54.751 55.803 -0.010 0.000 0.788 109 Q CB 2.527 31.259 28.738 -0.010 0.000 1.469 109 Q HN 0.503 nan 8.270 nan 0.000 0.416 110 V N 2.696 122.607 119.914 -0.005 0.000 2.678 110 V HA -0.148 3.972 4.120 0.000 0.000 0.304 110 V C 0.496 176.589 176.094 -0.002 0.000 1.086 110 V CA 0.932 63.229 62.300 -0.003 0.000 1.246 110 V CB 0.175 31.997 31.823 -0.002 0.000 0.861 110 V HN 0.624 nan 8.190 nan 0.000 0.491 111 E N 4.886 125.085 120.200 -0.002 0.000 2.283 111 E HA 0.409 4.759 4.350 0.000 0.000 0.267 111 E C 0.288 176.888 176.600 -0.000 0.000 1.045 111 E CA -0.848 55.551 56.400 -0.001 0.000 0.884 111 E CB 0.809 30.509 29.700 -0.001 0.000 1.106 111 E HN 0.663 nan 8.360 nan 0.000 0.408 112 R N 2.093 122.593 120.500 0.000 0.000 2.623 112 R HA 0.091 4.431 4.340 0.000 0.000 0.271 112 R C -0.049 176.252 176.300 0.001 0.000 1.043 112 R CA -0.276 55.824 56.100 0.000 0.000 1.083 112 R CB 0.327 30.627 30.300 0.001 0.000 0.974 112 R HN 0.303 nan 8.270 nan 0.000 0.436 113 K N 3.448 123.848 120.400 0.001 0.000 2.294 113 K HA 0.028 4.348 4.320 0.000 0.000 0.288 113 K C -0.742 175.859 176.600 0.000 0.000 1.072 113 K CA -0.308 55.980 56.287 0.001 0.000 0.960 113 K CB 0.408 32.908 32.500 0.001 0.000 1.043 113 K HN 0.426 nan 8.250 nan 0.000 0.455 114 K N 1.557 121.957 120.400 0.000 0.000 2.336 114 K HA 0.008 4.328 4.320 0.000 0.000 0.262 114 K C 0.152 176.752 176.600 -0.001 0.000 0.992 114 K CA -0.310 55.976 56.287 -0.001 0.000 0.927 114 K CB 0.683 33.182 32.500 -0.000 0.000 0.956 114 K HN 0.349 nan 8.250 nan 0.000 0.495 115 V N 1.154 121.067 119.914 -0.003 0.000 3.264 115 V HA 0.359 4.479 4.120 0.000 0.000 0.304 115 V C 1.016 177.107 176.094 -0.005 0.000 1.086 115 V CA 0.925 63.223 62.300 -0.004 0.000 1.090 115 V CB 0.711 32.531 31.823 -0.005 0.000 1.112 115 V HN 0.937 nan 8.190 nan 0.000 0.472 116 G N 3.629 112.425 108.800 -0.006 0.000 2.305 116 G HA2 -0.216 3.744 3.960 0.000 0.000 0.287 116 G HA3 -0.216 3.744 3.960 0.000 0.000 0.287 116 G C -0.452 174.446 174.900 -0.005 0.000 1.036 116 G CA 1.023 46.118 45.100 -0.009 0.000 0.887 116 G HN 0.825 nan 8.290 nan 0.000 0.505 117 L N -3.809 117.414 121.223 -0.000 0.000 2.598 117 L HA 0.667 5.007 4.340 0.000 0.000 0.246 117 L C 1.239 178.112 176.870 0.005 0.000 1.124 117 L CA -1.293 53.549 54.840 0.004 0.000 1.019 117 L CB 0.873 42.934 42.059 0.004 0.000 1.583 117 L HN -0.013 nan 8.230 nan 0.000 0.386 118 R N -0.832 119.672 120.500 0.007 0.000 2.650 118 R HA 0.256 4.596 4.340 0.000 0.000 0.212 118 R C 0.115 176.418 176.300 0.005 0.000 0.904 118 R CA -0.009 56.095 56.100 0.006 0.000 1.021 118 R CB 0.833 31.138 30.300 0.008 0.000 1.519 118 R HN 0.324 nan 8.270 nan 0.000 0.639 119 K N 0.726 121.130 120.400 0.005 0.000 2.972 119 K HA 0.317 4.637 4.320 0.000 0.000 0.209 119 K C -0.243 176.359 176.600 0.003 0.000 1.128 119 K CA 0.389 56.678 56.287 0.004 0.000 1.024 119 K CB 1.842 34.344 32.500 0.004 0.000 0.754 119 K HN 0.207 nan 8.250 nan 0.000 0.454 120 A N 1.054 123.875 122.820 0.003 0.000 2.910 120 A HA -0.277 4.043 4.320 0.000 0.000 0.267 120 A C 1.282 178.868 177.584 0.003 0.000 1.310 120 A CA 1.900 53.939 52.037 0.002 0.000 0.934 120 A CB -0.689 18.312 19.000 0.001 0.000 1.057 120 A HN 0.493 nan 8.150 nan 0.000 0.742 121 R N -2.677 117.826 120.500 0.005 0.000 2.707 121 R HA 0.076 4.416 4.340 0.000 0.000 0.101 121 R C 0.536 176.842 176.300 0.010 0.000 0.851 121 R CA 0.255 56.358 56.100 0.006 0.000 2.367 121 R CB -0.107 30.196 30.300 0.005 0.000 1.548 121 R HN 0.443 nan 8.270 nan 0.000 0.505 122 R N 2.983 123.489 120.500 0.010 0.000 2.413 122 R HA 0.084 4.424 4.340 0.000 0.000 0.333 122 R C -0.407 175.903 176.300 0.018 0.000 1.074 122 R CA 0.031 56.139 56.100 0.013 0.000 0.982 122 R CB 0.002 30.308 30.300 0.011 0.000 0.981 122 R HN -0.118 nan 8.270 nan 0.000 0.452 123 R N 5.835 126.350 120.500 0.025 0.000 2.390 123 R HA 0.257 4.597 4.340 0.000 0.000 0.291 123 R C -1.955 174.372 176.300 0.044 0.000 1.070 123 R CA -1.429 54.691 56.100 0.033 0.000 1.014 123 R CB 0.505 30.831 30.300 0.043 0.000 1.007 123 R HN 0.421 nan 8.270 nan 0.000 0.466 124 P HA -0.017 nan 4.420 nan 0.000 0.267 124 P C -1.001 176.358 177.300 0.098 0.000 1.205 124 P CA -0.068 63.065 63.100 0.054 0.000 0.765 124 P CB 0.665 32.388 31.700 0.039 0.000 0.828 125 Q N 3.512 123.366 119.800 0.090 0.000 2.614 125 Q HA 0.358 4.698 4.340 0.000 0.000 0.244 125 Q C -0.705 175.424 176.000 0.215 0.000 1.097 125 Q CA -0.042 55.829 55.803 0.113 0.000 0.986 125 Q CB 0.269 29.036 28.738 0.048 0.000 1.308 125 Q HN 0.500 nan 8.270 nan 0.000 0.546 126 F N -1.412 118.537 119.950 -0.001 0.000 2.740 126 F HA 0.447 4.974 4.527 0.000 0.000 0.312 126 F C -2.043 173.756 175.800 -0.001 0.000 1.121 126 F CA -0.022 57.977 58.000 -0.001 0.000 0.977 126 F CB 0.968 39.968 39.000 -0.001 0.000 1.265 126 F HN 0.801 nan 8.300 nan 0.000 0.443 127 S N 3.100 118.480 115.700 -0.533 0.000 2.417 127 S HA 0.474 4.944 4.470 0.000 0.000 0.189 127 S C -0.807 173.649 174.600 -0.240 0.000 1.005 127 S CA -0.701 57.130 58.200 -0.614 0.000 1.116 127 S CB 1.312 64.314 63.200 -0.331 0.000 1.343 127 S HN 0.910 nan 8.310 nan 0.000 0.406 128 K N 1.017 121.339 120.400 -0.130 0.000 2.608 128 K HA 0.311 4.631 4.320 0.000 0.000 0.214 128 K C 0.675 177.339 176.600 0.107 0.000 1.469 128 K CA -0.265 56.057 56.287 0.058 0.000 1.012 128 K CB 0.507 33.098 32.500 0.152 0.000 1.211 128 K HN 0.587 nan 8.250 nan 0.000 0.627 129 R N 0.000 120.595 120.500 0.158 0.000 2.786 129 R HA 0.000 4.340 4.340 0.000 0.000 0.208 129 R CA 0.000 56.202 56.100 0.169 0.000 0.921 129 R CB 0.000 30.437 30.300 0.229 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535