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 3grd_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKANLEIIRS TYEGSASSNA KHLAEALSEK VEWTEAEGFP YGGTYIGVEA DATA SEQUENCE IXENVFSRLG SEWNDYKASV NXYHEVSGKD VIIAEGXYSG VYKDTGKSFE DATA SEQUENCE AEFVHVWQLE NGKIVKFKQY VDSHLVREAX KS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.289 177.300 -0.018 0.000 1.155 2 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 2 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 3 K N 0.394 120.777 120.400 -0.028 0.000 2.276 3 K HA 0.615 4.930 4.320 -0.008 0.000 0.259 3 K C 0.305 176.882 176.600 -0.038 0.000 1.001 3 K CA -0.172 56.090 56.287 -0.040 0.000 0.927 3 K CB 0.323 32.787 32.500 -0.060 0.000 0.969 3 K HN 0.701 nan 8.250 nan 0.000 0.490 4 A N 2.267 125.061 122.820 -0.043 0.000 2.483 4 A HA -0.027 4.289 4.320 -0.008 0.000 0.238 4 A C 1.135 178.689 177.584 -0.049 0.000 1.070 4 A CA -0.176 51.838 52.037 -0.039 0.000 0.770 4 A CB 0.017 18.992 19.000 -0.042 0.000 1.008 4 A HN 0.693 nan 8.150 nan 0.000 0.497 5 N N 1.182 119.863 118.700 -0.031 0.000 2.061 5 N HA -0.179 4.556 4.740 -0.008 0.000 0.193 5 N C 1.613 177.083 175.510 -0.068 0.000 1.030 5 N CA 1.729 54.760 53.050 -0.031 0.000 0.856 5 N CB -0.557 37.934 38.487 0.007 0.000 1.023 5 N HN 0.702 nan 8.380 nan 0.000 0.424 6 L N 1.166 122.347 121.223 -0.069 0.000 2.012 6 L HA -0.180 4.155 4.340 -0.008 0.000 0.210 6 L C 2.511 179.268 176.870 -0.188 0.000 1.073 6 L CA 1.305 56.071 54.840 -0.123 0.000 0.748 6 L CB -0.382 41.611 42.059 -0.111 0.000 0.891 6 L HN 0.291 nan 8.230 nan 0.000 0.431 7 E N 0.627 120.738 120.200 -0.149 0.000 2.058 7 E HA -0.258 4.087 4.350 -0.008 0.000 0.194 7 E C 2.260 178.758 176.600 -0.170 0.000 0.997 7 E CA 1.532 57.836 56.400 -0.159 0.000 0.801 7 E CB -0.090 29.537 29.700 -0.121 0.000 0.746 7 E HN 0.460 nan 8.360 nan 0.000 0.450 8 I N 0.924 121.404 120.570 -0.149 0.000 2.127 8 I HA -0.290 3.875 4.170 -0.008 0.000 0.241 8 I C 2.293 178.291 176.117 -0.198 0.000 1.075 8 I CA 0.725 61.932 61.300 -0.156 0.000 1.334 8 I CB -0.266 37.666 38.000 -0.114 0.000 1.040 8 I HN 0.262 nan 8.210 nan 0.000 0.405 9 I N 0.593 121.021 120.570 -0.238 0.000 2.252 9 I HA -0.218 3.947 4.170 -0.008 0.000 0.245 9 I C 2.606 178.670 176.117 -0.088 0.000 1.102 9 I CA 1.499 62.599 61.300 -0.334 0.000 1.385 9 I CB -1.312 36.450 38.000 -0.397 0.000 1.064 9 I HN 0.236 nan 8.210 nan 0.000 0.414 10 R N 0.902 121.299 120.500 -0.172 0.000 2.127 10 R HA -0.149 4.186 4.340 -0.008 0.000 0.238 10 R C 2.372 178.702 176.300 0.050 0.000 1.134 10 R CA 1.712 57.722 56.100 -0.150 0.000 0.975 10 R CB -0.319 29.725 30.300 -0.427 0.000 0.865 10 R HN 0.495 nan 8.270 nan 0.000 0.447 11 S N -0.262 115.409 115.700 -0.049 0.000 2.507 11 S HA -0.097 4.368 4.470 -0.008 0.000 0.235 11 S C 1.806 176.483 174.600 0.128 0.000 0.988 11 S CA 1.313 59.497 58.200 -0.026 0.000 0.944 11 S CB -0.186 62.837 63.200 -0.296 0.000 0.762 11 S HN 0.435 nan 8.310 nan 0.000 0.526 12 T N -2.797 111.786 114.554 0.048 0.000 3.081 12 T HA 0.261 4.606 4.350 -0.008 0.000 0.250 12 T C 1.004 175.693 174.700 -0.017 0.000 1.100 12 T CA -0.028 62.052 62.100 -0.033 0.000 1.038 12 T CB -0.412 68.323 68.868 -0.222 0.000 0.962 12 T HN 0.532 nan 8.240 nan 0.000 0.516 13 Y N 0.107 120.540 120.300 0.221 0.000 2.585 13 Y HA 0.445 4.994 4.550 -0.002 0.000 0.272 13 Y C 2.215 178.244 175.900 0.215 0.000 1.119 13 Y CA -0.420 57.843 58.100 0.272 0.000 1.255 13 Y CB 0.543 39.225 38.460 0.370 0.000 1.284 13 Y HN 0.106 nan 8.280 nan 0.000 0.499 14 E N 0.810 121.217 120.200 0.346 0.000 2.481 14 E HA 0.133 4.478 4.350 -0.008 0.000 0.195 14 E C 1.026 177.729 176.600 0.173 0.000 1.047 14 E CA 0.359 56.900 56.400 0.236 0.000 0.867 14 E CB 0.021 29.824 29.700 0.172 0.000 0.858 14 E HN 0.412 nan 8.360 nan 0.000 0.513 15 G N 0.793 109.698 108.800 0.175 0.000 2.671 15 G HA2 0.303 4.258 3.960 -0.008 0.000 0.275 15 G HA3 0.303 4.258 3.960 -0.008 0.000 0.275 15 G C 0.028 174.993 174.900 0.108 0.000 1.368 15 G CA -0.108 45.069 45.100 0.127 0.000 1.044 15 G HN 0.159 nan 8.290 nan 0.000 0.543 16 S N -1.054 114.689 115.700 0.071 0.000 2.587 16 S HA 0.348 4.813 4.470 -0.008 0.000 0.260 16 S C 1.832 176.464 174.600 0.053 0.000 1.353 16 S CA 0.488 58.725 58.200 0.061 0.000 0.995 16 S CB 0.958 64.180 63.200 0.035 0.000 0.912 16 S HN 1.404 nan 8.310 nan 0.000 0.568 17 A N 1.659 124.516 122.820 0.062 0.000 1.908 17 A HA -0.052 4.263 4.320 -0.008 0.000 0.218 17 A C 2.438 180.017 177.584 -0.009 0.000 1.181 17 A CA 2.074 54.145 52.037 0.056 0.000 0.627 17 A CB -1.654 17.396 19.000 0.083 0.000 0.818 17 A HN 0.857 nan 8.150 nan 0.000 0.445 18 S N 0.231 115.918 115.700 -0.022 0.000 2.356 18 S HA -0.167 4.298 4.470 -0.008 0.000 0.223 18 S C 2.404 176.925 174.600 -0.133 0.000 1.032 18 S CA 1.827 59.988 58.200 -0.065 0.000 1.005 18 S CB -0.454 62.718 63.200 -0.048 0.000 0.867 18 S HN 0.920 nan 8.310 nan 0.000 0.449 19 S N 2.347 117.958 115.700 -0.148 0.000 2.406 19 S HA -0.042 4.424 4.470 -0.008 0.000 0.228 19 S C 1.624 175.975 174.600 -0.414 0.000 1.020 19 S CA 0.827 58.830 58.200 -0.329 0.000 0.965 19 S CB -0.524 62.530 63.200 -0.244 0.000 0.798 19 S HN 0.329 nan 8.310 nan 0.000 0.488 20 N N 2.935 121.549 118.700 -0.143 0.000 2.069 20 N HA 0.013 4.748 4.740 -0.008 0.000 0.191 20 N C 1.985 177.409 175.510 -0.143 0.000 1.031 20 N CA 1.702 54.720 53.050 -0.053 0.000 0.852 20 N CB -1.028 37.473 38.487 0.023 0.000 1.018 20 N HN 0.624 nan 8.380 nan 0.000 0.423 21 A N 1.346 124.054 122.820 -0.186 0.000 1.902 21 A HA -0.115 4.200 4.320 -0.008 0.000 0.217 21 A C 2.138 179.592 177.584 -0.217 0.000 1.181 21 A CA 1.270 53.158 52.037 -0.247 0.000 0.623 21 A CB -0.319 18.546 19.000 -0.225 0.000 0.818 21 A HN 0.222 nan 8.150 nan 0.000 0.443 22 K N -1.077 119.186 120.400 -0.228 0.000 2.057 22 K HA -0.160 4.155 4.320 -0.008 0.000 0.207 22 K C 1.865 178.398 176.600 -0.112 0.000 1.049 22 K CA 1.726 57.896 56.287 -0.194 0.000 0.931 22 K CB -0.362 31.997 32.500 -0.235 0.000 0.714 22 K HN 0.768 nan 8.250 nan 0.000 0.440 23 H N 0.143 119.168 119.070 -0.075 0.000 2.389 23 H HA -0.107 4.444 4.556 -0.008 0.000 0.299 23 H C 2.063 177.341 175.328 -0.083 0.000 1.081 23 H CA 0.766 56.773 56.048 -0.069 0.000 1.345 23 H CB 0.115 29.840 29.762 -0.061 0.000 1.393 23 H HN 0.015 nan 8.280 nan 0.000 0.520 24 L N 0.981 122.203 121.223 -0.002 0.000 2.027 24 L HA -0.082 4.254 4.340 -0.008 0.000 0.206 24 L C 2.473 179.318 176.870 -0.041 0.000 1.074 24 L CA 1.728 56.542 54.840 -0.043 0.000 0.745 24 L CB -0.819 41.148 42.059 -0.154 0.000 0.898 24 L HN 0.216 nan 8.230 nan 0.000 0.433 25 A N -0.703 122.063 122.820 -0.091 0.000 1.940 25 A HA -0.266 4.049 4.320 -0.008 0.000 0.219 25 A C 2.247 179.818 177.584 -0.022 0.000 1.176 25 A CA 1.830 53.822 52.037 -0.075 0.000 0.631 25 A CB -0.751 18.189 19.000 -0.101 0.000 0.814 25 A HN 0.572 nan 8.150 nan 0.000 0.446 26 E N 0.134 120.333 120.200 -0.002 0.000 2.204 26 E HA 0.031 4.376 4.350 -0.008 0.000 0.194 26 E C 1.668 178.281 176.600 0.022 0.000 0.989 26 E CA 1.393 57.802 56.400 0.015 0.000 0.824 26 E CB -0.339 29.383 29.700 0.036 0.000 0.756 26 E HN 0.469 nan 8.360 nan 0.000 0.477 27 A N -0.030 122.807 122.820 0.029 0.000 2.147 27 A HA 0.239 4.555 4.320 -0.008 0.000 0.211 27 A C 0.741 178.371 177.584 0.078 0.000 1.160 27 A CA -0.249 51.811 52.037 0.038 0.000 0.781 27 A CB -0.104 18.905 19.000 0.016 0.000 0.842 27 A HN 0.206 nan 8.150 nan 0.000 0.475 28 L N 1.232 122.509 121.223 0.089 0.000 2.410 28 L HA 0.141 4.476 4.340 -0.008 0.000 0.273 28 L C 0.970 177.902 176.870 0.103 0.000 1.152 28 L CA -0.320 54.601 54.840 0.134 0.000 0.855 28 L CB 1.044 43.173 42.059 0.118 0.000 1.129 28 L HN 0.263 nan 8.230 nan 0.000 0.463 29 S N 1.730 117.505 115.700 0.124 0.000 2.579 29 S HA 0.012 4.477 4.470 -0.008 0.000 0.275 29 S C 1.229 175.881 174.600 0.086 0.000 1.345 29 S CA -0.632 57.626 58.200 0.097 0.000 1.031 29 S CB 0.741 64.005 63.200 0.106 0.000 0.892 29 S HN 0.623 nan 8.310 nan 0.000 0.529 30 E N 2.807 123.046 120.200 0.064 0.000 2.160 30 E HA -0.175 4.170 4.350 -0.008 0.000 0.195 30 E C 1.487 178.126 176.600 0.066 0.000 0.991 30 E CA 1.397 57.830 56.400 0.054 0.000 0.810 30 E CB -0.190 29.535 29.700 0.040 0.000 0.742 30 E HN 0.853 nan 8.360 nan 0.000 0.466 31 K N 0.681 121.126 120.400 0.075 0.000 2.410 31 K HA 0.186 4.501 4.320 -0.008 0.000 0.200 31 K C 0.704 177.368 176.600 0.106 0.000 1.023 31 K CA -0.163 56.171 56.287 0.079 0.000 1.149 31 K CB 0.424 32.964 32.500 0.067 0.000 0.859 31 K HN -0.148 nan 8.250 nan 0.000 0.514 32 V N 2.286 122.281 119.914 0.135 0.000 2.694 32 V HA -0.066 4.050 4.120 -0.008 0.000 0.306 32 V C -0.391 175.825 176.094 0.204 0.000 1.054 32 V CA 0.407 62.822 62.300 0.192 0.000 1.161 32 V CB 0.706 32.682 31.823 0.255 0.000 0.916 32 V HN 0.518 nan 8.190 nan 0.000 0.490 33 E N 7.558 127.882 120.200 0.207 0.000 2.145 33 E HA 0.258 4.603 4.350 -0.008 0.000 0.270 33 E C -1.418 175.349 176.600 0.278 0.000 0.906 33 E CA -0.762 55.757 56.400 0.199 0.000 0.761 33 E CB 1.037 30.804 29.700 0.112 0.000 1.116 33 E HN 0.809 nan 8.360 nan 0.000 0.408 34 W N 5.198 126.568 121.300 0.117 0.000 2.554 34 W HA 0.354 5.010 4.660 -0.008 0.000 0.324 34 W C -1.544 175.062 176.519 0.144 0.000 1.018 34 W CA -0.476 56.974 57.345 0.175 0.000 1.243 34 W CB 1.769 31.328 29.460 0.165 0.000 1.345 34 W HN 0.375 nan 8.180 nan 0.000 0.441 35 T N 5.777 120.386 114.554 0.092 0.000 2.772 35 T HA 0.207 4.553 4.350 -0.008 0.000 0.288 35 T C -0.136 174.579 174.700 0.024 0.000 0.994 35 T CA -0.410 61.703 62.100 0.023 0.000 0.951 35 T CB 1.625 70.415 68.868 -0.130 0.000 0.933 35 T HN 0.198 nan 8.240 nan 0.000 0.447 36 E N 1.922 122.244 120.200 0.204 0.000 2.301 36 E HA 0.499 4.844 4.350 -0.008 0.000 0.275 36 E C 0.134 176.763 176.600 0.048 0.000 1.030 36 E CA -0.552 55.953 56.400 0.176 0.000 0.852 36 E CB 1.496 31.442 29.700 0.410 0.000 1.060 36 E HN 0.763 nan 8.360 nan 0.000 0.401 37 A N 2.262 125.067 122.820 -0.026 0.000 2.531 37 A HA -0.079 4.236 4.320 -0.008 0.000 0.236 37 A C 1.320 178.947 177.584 0.072 0.000 1.062 37 A CA 0.316 52.335 52.037 -0.031 0.000 0.760 37 A CB 0.057 19.046 19.000 -0.019 0.000 0.995 37 A HN 0.838 nan 8.150 nan 0.000 0.501 38 E N 2.159 122.374 120.200 0.026 0.000 2.130 38 E HA -0.199 4.146 4.350 -0.008 0.000 0.196 38 E C 1.684 178.324 176.600 0.067 0.000 0.998 38 E CA 1.530 57.955 56.400 0.042 0.000 0.806 38 E CB -0.226 29.482 29.700 0.013 0.000 0.738 38 E HN 0.842 nan 8.360 nan 0.000 0.459 39 G N -0.137 108.711 108.800 0.080 0.000 2.813 39 G HA2 -0.094 3.861 3.960 -0.008 0.000 0.209 39 G HA3 -0.094 3.861 3.960 -0.008 0.000 0.209 39 G C 0.299 175.255 174.900 0.094 0.000 1.150 39 G CA -0.446 44.699 45.100 0.075 0.000 0.785 39 G HN 0.186 nan 8.290 nan 0.000 0.535 40 F N 1.980 121.906 119.950 -0.041 0.000 2.450 40 F HA 0.316 4.839 4.527 -0.007 0.000 0.339 40 F C -0.762 174.941 175.800 -0.163 0.000 1.146 40 F CA -2.348 55.588 58.000 -0.106 0.000 1.267 40 F CB 1.512 40.469 39.000 -0.072 0.000 1.178 40 F HN -0.138 nan 8.300 nan 0.000 0.585 41 P HA -0.210 nan 4.420 nan 0.000 0.219 41 P C 0.104 177.195 177.300 -0.348 0.000 1.146 41 P CA 1.776 64.482 63.100 -0.655 0.000 0.808 41 P CB -0.124 30.991 31.700 -0.976 0.000 0.779 42 Y N 0.064 120.343 120.300 -0.036 0.000 2.625 42 Y HA 0.453 4.998 4.550 -0.009 0.000 0.285 42 Y C 1.698 177.790 175.900 0.321 0.000 1.168 42 Y CA -1.658 56.530 58.100 0.147 0.000 1.250 42 Y CB -1.053 37.471 38.460 0.106 0.000 1.130 42 Y HN -0.166 nan 8.280 nan 0.000 0.526 43 G N 0.549 109.547 108.800 0.330 0.000 2.368 43 G HA2 0.378 4.333 3.960 -0.008 0.000 0.233 43 G HA3 0.378 4.333 3.960 -0.008 0.000 0.233 43 G C 0.505 175.519 174.900 0.191 0.000 1.267 43 G CA 0.800 46.049 45.100 0.249 0.000 0.873 43 G HN 0.659 nan 8.290 nan 0.000 0.539 44 G N -0.216 108.612 108.800 0.047 0.000 2.368 44 G HA2 0.449 4.404 3.960 -0.008 0.000 0.302 44 G HA3 0.449 4.404 3.960 -0.008 0.000 0.302 44 G C -0.771 173.854 174.900 -0.458 0.000 1.329 44 G CA -0.361 44.601 45.100 -0.230 0.000 0.935 44 G HN 0.865 nan 8.290 nan 0.000 0.590 45 T N 0.747 114.957 114.554 -0.573 0.000 2.797 45 T HA 0.671 5.016 4.350 -0.008 0.000 0.279 45 T C -1.332 173.002 174.700 -0.609 0.000 0.991 45 T CA -0.053 61.792 62.100 -0.425 0.000 0.979 45 T CB 0.946 69.713 68.868 -0.168 0.000 0.943 45 T HN 0.426 nan 8.240 nan 0.000 0.444 46 Y N 2.546 122.932 120.300 0.145 0.000 2.376 46 Y HA 0.568 5.112 4.550 -0.009 0.000 0.340 46 Y C -0.086 175.883 175.900 0.115 0.000 0.965 46 Y CA -1.558 56.602 58.100 0.099 0.000 1.078 46 Y CB 1.090 39.580 38.460 0.050 0.000 1.193 46 Y HN 0.369 nan 8.280 nan 0.000 0.452 47 I N 3.159 123.844 120.570 0.192 0.000 2.362 47 I HA 0.632 4.797 4.170 -0.008 0.000 0.289 47 I C 0.547 176.736 176.117 0.120 0.000 0.994 47 I CA -0.471 60.915 61.300 0.144 0.000 1.158 47 I CB 0.781 38.837 38.000 0.094 0.000 1.315 47 I HN 0.779 nan 8.210 nan 0.000 0.451 48 G N 4.245 113.116 108.800 0.118 0.000 2.705 48 G HA2 -0.111 3.844 3.960 -0.008 0.000 0.686 48 G HA3 -0.111 3.844 3.960 -0.008 0.000 0.686 48 G C 0.399 175.321 174.900 0.037 0.000 1.285 48 G CA -0.303 44.842 45.100 0.075 0.000 0.800 48 G HN 0.546 nan 8.290 nan 0.000 0.611 49 V N 0.743 120.661 119.914 0.007 0.000 2.407 49 V HA -0.105 4.010 4.120 -0.008 0.000 0.248 49 V C 2.476 178.520 176.094 -0.084 0.000 1.055 49 V CA 3.244 65.512 62.300 -0.053 0.000 1.049 49 V CB -0.335 31.457 31.823 -0.052 0.000 0.662 49 V HN 0.965 nan 8.190 nan 0.000 0.455 50 E N -0.164 120.004 120.200 -0.053 0.000 2.058 50 E HA -0.217 4.128 4.350 -0.008 0.000 0.194 50 E C 2.170 178.717 176.600 -0.089 0.000 0.997 50 E CA 1.560 57.921 56.400 -0.065 0.000 0.801 50 E CB -0.380 29.296 29.700 -0.039 0.000 0.746 50 E HN 0.694 nan 8.360 nan 0.000 0.450 51 A N 1.013 123.798 122.820 -0.058 0.000 1.933 51 A HA -0.050 4.265 4.320 -0.008 0.000 0.218 51 A C 1.457 178.900 177.584 -0.235 0.000 1.175 51 A CA 0.673 52.669 52.037 -0.068 0.000 0.628 51 A CB -0.534 18.515 19.000 0.082 0.000 0.814 51 A HN 0.260 nan 8.150 nan 0.000 0.444 55 N N 0.389 118.803 118.700 -0.477 0.000 2.392 55 N HA 0.068 4.803 4.740 -0.008 0.000 0.177 55 N C 1.267 176.373 175.510 -0.673 0.000 1.066 55 N CA 1.072 53.759 53.050 -0.604 0.000 0.895 55 N CB 1.756 39.658 38.487 -0.975 0.000 0.988 55 N HN 0.046 nan 8.380 nan 0.000 0.457 56 V N -0.439 119.081 119.914 -0.657 0.000 3.938 56 V HA 0.133 4.248 4.120 -0.008 0.000 0.193 56 V C 1.408 177.134 176.094 -0.614 0.000 1.148 56 V CA 0.121 62.036 62.300 -0.642 0.000 1.354 56 V CB -0.651 30.739 31.823 -0.722 0.000 1.627 56 V HN -0.125 nan 8.190 nan 0.000 0.512 57 F N 1.175 120.897 119.950 -0.381 0.000 2.186 57 F HA -0.121 4.400 4.527 -0.009 0.000 0.299 57 F C 2.881 178.545 175.800 -0.226 0.000 1.090 57 F CA 1.824 59.659 58.000 -0.274 0.000 1.307 57 F CB -0.580 38.260 39.000 -0.268 0.000 1.019 57 F HN 0.166 nan 8.300 nan 0.000 0.489 58 S N 0.215 115.856 115.700 -0.099 0.000 2.370 58 S HA -0.194 4.271 4.470 -0.008 0.000 0.226 58 S C 2.242 176.760 174.600 -0.138 0.000 1.033 58 S CA 1.397 59.533 58.200 -0.106 0.000 1.011 58 S CB -0.156 62.962 63.200 -0.137 0.000 0.852 58 S HN 0.342 nan 8.310 nan 0.000 0.457 59 R N 0.160 120.486 120.500 -0.290 0.000 2.093 59 R HA 0.149 4.484 4.340 -0.008 0.000 0.224 59 R C 2.389 178.658 176.300 -0.053 0.000 1.101 59 R CA 1.105 57.009 56.100 -0.326 0.000 0.979 59 R CB -0.484 29.281 30.300 -0.891 0.000 0.877 59 R HN 0.404 nan 8.270 nan 0.000 0.441 60 L N -0.018 121.144 121.223 -0.103 0.000 2.079 60 L HA -0.134 4.201 4.340 -0.008 0.000 0.210 60 L C 2.529 179.512 176.870 0.189 0.000 1.081 60 L CA 1.519 56.348 54.840 -0.017 0.000 0.752 60 L CB -0.759 41.092 42.059 -0.347 0.000 0.896 60 L HN 0.358 nan 8.230 nan 0.000 0.433 61 G N -0.541 108.330 108.800 0.118 0.000 2.404 61 G HA2 -0.248 3.707 3.960 -0.008 0.000 0.215 61 G HA3 -0.248 3.707 3.960 -0.008 0.000 0.215 61 G C 1.777 176.759 174.900 0.137 0.000 1.174 61 G CA 0.919 46.103 45.100 0.140 0.000 0.780 61 G HN 0.494 nan 8.290 nan 0.000 0.537 62 S N -0.034 115.713 115.700 0.079 0.000 2.470 62 S HA 0.113 4.578 4.470 -0.008 0.000 0.225 62 S C 1.731 176.332 174.600 0.001 0.000 1.006 62 S CA 1.052 59.268 58.200 0.026 0.000 0.934 62 S CB 0.047 63.232 63.200 -0.026 0.000 0.778 62 S HN 0.506 nan 8.310 nan 0.000 0.517 63 E N -0.633 119.599 120.200 0.052 0.000 2.476 63 E HA 0.181 4.526 4.350 -0.008 0.000 0.199 63 E C -0.982 175.384 176.600 -0.391 0.000 1.021 63 E CA -0.148 56.143 56.400 -0.182 0.000 0.907 63 E CB 0.314 29.948 29.700 -0.110 0.000 0.974 63 E HN 0.578 nan 8.360 nan 0.000 0.489 64 W N 0.715 122.070 121.300 0.091 0.000 2.950 64 W HA 0.379 5.036 4.660 -0.006 0.000 0.340 64 W C -0.332 176.283 176.519 0.159 0.000 1.139 64 W CA -0.863 56.600 57.345 0.197 0.000 1.188 64 W CB 0.747 30.447 29.460 0.401 0.000 1.426 64 W HN -0.281 nan 8.180 nan 0.000 0.531 65 N N 2.395 121.323 118.700 0.380 0.000 2.426 65 N HA 0.148 4.884 4.740 -0.008 0.000 0.275 65 N C -0.481 175.214 175.510 0.308 0.000 1.019 65 N CA -0.032 53.179 53.050 0.268 0.000 0.941 65 N CB 0.908 39.500 38.487 0.174 0.000 1.123 65 N HN 0.524 nan 8.380 nan 0.000 0.486 66 D N 0.702 121.254 120.400 0.253 0.000 2.723 66 D HA -0.267 4.368 4.640 -0.008 0.000 0.236 66 D C -0.428 176.010 176.300 0.230 0.000 1.138 66 D CA 0.675 54.799 54.000 0.207 0.000 0.676 66 D CB -1.527 39.357 40.800 0.140 0.000 1.069 66 D HN 0.559 nan 8.370 nan 0.000 0.430 67 Y N 0.994 121.421 120.300 0.211 0.000 2.620 67 Y HA 0.131 4.677 4.550 -0.007 0.000 0.330 67 Y C 0.577 176.576 175.900 0.166 0.000 1.186 67 Y CA 0.808 59.003 58.100 0.157 0.000 1.467 67 Y CB 0.647 39.153 38.460 0.077 0.000 1.262 67 Y HN -0.097 nan 8.280 nan 0.000 0.550 68 K N 3.839 124.204 120.400 -0.060 0.000 2.501 68 K HA 0.854 5.169 4.320 -0.008 0.000 0.252 68 K C -1.690 175.054 176.600 0.242 0.000 0.934 68 K CA -0.183 56.191 56.287 0.146 0.000 0.797 68 K CB 1.438 33.989 32.500 0.086 0.000 1.270 68 K HN 0.880 nan 8.250 nan 0.000 0.431 69 A N 2.097 125.179 122.820 0.437 0.000 2.285 69 A HA 0.595 4.910 4.320 -0.008 0.000 0.310 69 A C -0.454 177.408 177.584 0.464 0.000 1.266 69 A CA -0.345 52.023 52.037 0.553 0.000 0.832 69 A CB 1.020 20.389 19.000 0.615 0.000 1.163 69 A HN 0.716 nan 8.150 nan 0.000 0.499 70 S N 2.639 118.522 115.700 0.306 0.000 2.474 70 S HA 0.508 4.973 4.470 -0.008 0.000 0.321 70 S C -0.420 174.128 174.600 -0.087 0.000 1.080 70 S CA -0.400 57.869 58.200 0.114 0.000 1.106 70 S CB 0.483 63.705 63.200 0.037 0.000 0.984 70 S HN 0.635 nan 8.310 nan 0.000 0.464 71 V N 6.545 126.347 119.914 -0.187 0.000 2.461 71 V HA 0.287 4.403 4.120 -0.008 0.000 0.275 71 V C 0.460 176.304 176.094 -0.416 0.000 1.047 71 V CA -0.640 61.361 62.300 -0.498 0.000 0.955 71 V CB 0.471 31.733 31.823 -0.934 0.000 0.988 71 V HN 0.981 nan 8.190 nan 0.000 0.471 75 H N 2.050 121.215 119.070 0.157 0.000 2.529 75 H HA 0.407 4.958 4.556 -0.008 0.000 0.348 75 H C -0.985 174.406 175.328 0.106 0.000 1.079 75 H CA -0.925 55.179 56.048 0.094 0.000 1.198 75 H CB 2.171 31.962 29.762 0.048 0.000 1.521 75 H HN 0.690 nan 8.280 nan 0.000 0.514 76 E N 2.059 122.374 120.200 0.192 0.000 2.197 76 E HA 0.300 4.645 4.350 -0.008 0.000 0.281 76 E C -0.316 176.348 176.600 0.106 0.000 0.995 76 E CA -0.824 55.653 56.400 0.128 0.000 0.808 76 E CB 2.183 31.930 29.700 0.079 0.000 1.093 76 E HN 0.181 nan 8.360 nan 0.000 0.394 77 V N 3.049 123.016 119.914 0.089 0.000 2.461 77 V HA 0.027 4.142 4.120 -0.008 0.000 0.275 77 V C 0.244 176.364 176.094 0.042 0.000 1.047 77 V CA -0.400 61.934 62.300 0.056 0.000 0.955 77 V CB 1.242 33.095 31.823 0.051 0.000 0.988 77 V HN 0.681 nan 8.190 nan 0.000 0.471 78 S N 3.970 119.687 115.700 0.029 0.000 2.544 78 S HA 0.311 4.777 4.470 -0.008 0.000 0.290 78 S C 1.350 175.963 174.600 0.021 0.000 1.276 78 S CA 0.591 58.804 58.200 0.023 0.000 1.075 78 S CB 0.378 63.586 63.200 0.014 0.000 0.849 78 S HN 1.579 nan 8.310 nan 0.000 0.494 79 G N 2.425 111.238 108.800 0.022 0.000 2.168 79 G HA2 -0.230 3.725 3.960 -0.008 0.000 0.257 79 G HA3 -0.230 3.725 3.960 -0.008 0.000 0.257 79 G C -0.104 174.811 174.900 0.025 0.000 0.997 79 G CA 0.263 45.375 45.100 0.020 0.000 0.708 79 G HN 0.530 nan 8.290 nan 0.000 0.520 80 K N -0.178 120.241 120.400 0.032 0.000 2.482 80 K HA 0.379 4.694 4.320 -0.008 0.000 0.257 80 K C -1.090 175.540 176.600 0.050 0.000 0.969 80 K CA -0.880 55.431 56.287 0.039 0.000 0.842 80 K CB 1.415 33.940 32.500 0.041 0.000 1.359 80 K HN -0.015 nan 8.250 nan 0.000 0.441 81 D N 1.841 122.275 120.400 0.056 0.000 3.057 81 D HA 0.167 4.802 4.640 -0.008 0.000 0.246 81 D C -0.590 175.768 176.300 0.098 0.000 1.238 81 D CA 0.101 54.142 54.000 0.069 0.000 0.949 81 D CB 0.278 41.116 40.800 0.063 0.000 1.086 81 D HN 0.018 nan 8.370 nan 0.000 0.487 82 V N 1.901 121.878 119.914 0.106 0.000 2.577 82 V HA 0.377 4.492 4.120 -0.008 0.000 0.303 82 V C -0.198 175.997 176.094 0.167 0.000 1.042 82 V CA -0.797 61.588 62.300 0.142 0.000 0.872 82 V CB 2.714 34.602 31.823 0.109 0.000 0.998 82 V HN 0.070 nan 8.190 nan 0.000 0.423 83 I N 5.556 126.276 120.570 0.249 0.000 2.465 83 I HA 0.554 4.719 4.170 -0.008 0.000 0.291 83 I C -0.392 175.970 176.117 0.409 0.000 1.014 83 I CA -0.587 60.885 61.300 0.286 0.000 1.093 83 I CB 1.951 40.090 38.000 0.232 0.000 1.267 83 I HN 0.468 nan 8.210 nan 0.000 0.431 84 I N 4.826 125.607 120.570 0.352 0.000 2.418 84 I HA 0.578 4.744 4.170 -0.008 0.000 0.287 84 I C 0.031 176.338 176.117 0.317 0.000 1.008 84 I CA -0.610 60.889 61.300 0.333 0.000 1.104 84 I CB 2.089 40.214 38.000 0.208 0.000 1.264 84 I HN 0.636 nan 8.210 nan 0.000 0.438 85 A N 5.916 128.915 122.820 0.299 0.000 2.303 85 A HA 0.619 4.934 4.320 -0.008 0.000 0.320 85 A C -0.534 176.993 177.584 -0.096 0.000 1.192 85 A CA -0.549 51.502 52.037 0.024 0.000 0.821 85 A CB 0.720 19.757 19.000 0.063 0.000 1.188 85 A HN 0.730 nan 8.150 nan 0.000 0.492 86 E N 1.065 121.087 120.200 -0.297 0.000 2.197 86 E HA 0.586 4.931 4.350 -0.008 0.000 0.281 86 E C 0.242 176.374 176.600 -0.779 0.000 0.995 86 E CA -0.302 55.833 56.400 -0.441 0.000 0.808 86 E CB 1.965 31.504 29.700 -0.268 0.000 1.093 86 E HN 0.860 nan 8.360 nan 0.000 0.394 90 S N 0.205 115.638 115.700 -0.445 0.000 2.607 90 S HA 1.034 5.499 4.470 -0.008 0.000 0.273 90 S C -0.515 173.653 174.600 -0.720 0.000 1.148 90 S CA -0.355 57.388 58.200 -0.762 0.000 0.833 90 S CB 2.678 65.666 63.200 -0.353 0.000 1.130 90 S HN 1.764 nan 8.310 nan 0.000 0.470 91 G N -0.473 108.026 108.800 -0.501 0.000 2.316 91 G HA2 0.471 4.426 3.960 -0.008 0.000 0.296 91 G HA3 0.471 4.426 3.960 -0.008 0.000 0.296 91 G C -2.200 172.945 174.900 0.410 0.000 1.399 91 G CA -0.350 44.802 45.100 0.087 0.000 0.833 91 G HN 1.245 nan 8.290 nan 0.000 0.565 92 V N 0.763 121.009 119.914 0.553 0.000 2.487 92 V HA 0.459 4.574 4.120 -0.008 0.000 0.298 92 V C -0.807 175.624 176.094 0.562 0.000 1.028 92 V CA -0.830 61.769 62.300 0.498 0.000 0.860 92 V CB 1.538 33.519 31.823 0.265 0.000 0.991 92 V HN 0.750 nan 8.190 nan 0.000 0.427 93 Y N 4.295 124.712 120.300 0.194 0.000 2.436 93 Y HA 0.205 4.750 4.550 -0.008 0.000 0.336 93 Y C 1.457 177.218 175.900 -0.231 0.000 1.049 93 Y CA -0.257 57.599 58.100 -0.407 0.000 1.294 93 Y CB 0.895 38.969 38.460 -0.643 0.000 1.179 93 Y HN 0.661 nan 8.280 nan 0.000 0.520 94 K N 2.445 122.494 120.400 -0.584 0.000 2.057 94 K HA -0.173 4.142 4.320 -0.008 0.000 0.207 94 K C 1.115 177.485 176.600 -0.383 0.000 1.049 94 K CA 1.879 57.946 56.287 -0.367 0.000 0.931 94 K CB 0.097 32.406 32.500 -0.318 0.000 0.714 94 K HN 0.681 nan 8.250 nan 0.000 0.440 95 D N -0.241 119.765 120.400 -0.656 0.000 2.219 95 D HA -0.098 4.537 4.640 -0.008 0.000 0.205 95 D C 1.888 178.108 176.300 -0.133 0.000 0.970 95 D CA 1.566 55.353 54.000 -0.356 0.000 0.851 95 D CB 0.003 40.584 40.800 -0.367 0.000 0.943 95 D HN 0.392 nan 8.370 nan 0.000 0.488 96 T N -4.467 110.066 114.554 -0.036 0.000 2.990 96 T HA 0.325 4.671 4.350 -0.008 0.000 0.249 96 T C 1.733 176.456 174.700 0.039 0.000 1.039 96 T CA 0.713 62.842 62.100 0.049 0.000 1.036 96 T CB 0.704 69.648 68.868 0.127 0.000 0.994 96 T HN 0.131 nan 8.240 nan 0.000 0.489 97 G N 1.866 110.684 108.800 0.029 0.000 2.168 97 G HA2 -0.266 3.689 3.960 -0.008 0.000 0.263 97 G HA3 -0.266 3.689 3.960 -0.008 0.000 0.263 97 G C -0.073 174.887 174.900 0.099 0.000 0.977 97 G CA 0.324 45.455 45.100 0.051 0.000 0.659 97 G HN 0.673 nan 8.290 nan 0.000 0.533 98 K N 1.017 121.498 120.400 0.136 0.000 2.205 98 K HA 0.526 4.841 4.320 -0.008 0.000 0.279 98 K C 0.411 177.162 176.600 0.251 0.000 1.027 98 K CA -0.274 56.109 56.287 0.159 0.000 0.932 98 K CB 1.159 33.739 32.500 0.134 0.000 1.032 98 K HN 0.163 nan 8.250 nan 0.000 0.466 99 S N 2.182 118.014 115.700 0.220 0.000 2.617 99 S HA 0.509 4.974 4.470 -0.008 0.000 0.269 99 S C -0.438 174.362 174.600 0.333 0.000 1.292 99 S CA -0.679 57.670 58.200 0.250 0.000 1.010 99 S CB 0.217 63.492 63.200 0.125 0.000 0.944 99 S HN 0.514 nan 8.310 nan 0.000 0.536 100 F N -0.857 119.181 119.950 0.146 0.000 2.662 100 F HA 0.775 5.298 4.527 -0.007 0.000 0.312 100 F C -1.127 174.720 175.800 0.078 0.000 1.113 100 F CA -1.107 56.959 58.000 0.109 0.000 0.951 100 F CB 1.144 40.223 39.000 0.132 0.000 1.344 100 F HN 0.474 nan 8.300 nan 0.000 0.462 101 E N 1.153 121.294 120.200 -0.099 0.000 2.272 101 E HA 0.762 5.107 4.350 -0.008 0.000 0.269 101 E C -1.586 175.132 176.600 0.196 0.000 0.877 101 E CA -1.407 54.888 56.400 -0.174 0.000 0.755 101 E CB 2.386 32.034 29.700 -0.085 0.000 1.192 101 E HN 0.989 nan 8.360 nan 0.000 0.422 102 A N 2.748 125.735 122.820 0.279 0.000 2.459 102 A HA 0.401 4.716 4.320 -0.008 0.000 0.296 102 A C -0.836 176.912 177.584 0.273 0.000 1.039 102 A CA -0.744 51.525 52.037 0.388 0.000 0.698 102 A CB 1.141 20.517 19.000 0.627 0.000 1.261 102 A HN 0.595 nan 8.150 nan 0.000 0.405 103 E N 0.519 120.798 120.200 0.132 0.000 2.373 103 E HA 0.546 4.892 4.350 -0.008 0.000 0.263 103 E C -0.763 175.861 176.600 0.040 0.000 1.073 103 E CA 0.110 56.487 56.400 -0.038 0.000 0.894 103 E CB 0.932 30.583 29.700 -0.083 0.000 1.008 103 E HN 0.600 nan 8.360 nan 0.000 0.420 104 F N -1.398 118.430 119.950 -0.204 0.000 2.643 104 F HA 0.689 5.214 4.527 -0.004 0.000 0.314 104 F C -1.502 174.158 175.800 -0.233 0.000 1.096 104 F CA -1.191 56.672 58.000 -0.228 0.000 0.953 104 F CB 0.805 39.470 39.000 -0.559 0.000 1.345 104 F HN 0.125 nan 8.300 nan 0.000 0.468 105 V N 1.453 121.485 119.914 0.195 0.000 2.638 105 V HA 0.424 4.539 4.120 -0.008 0.000 0.306 105 V C -1.101 175.200 176.094 0.345 0.000 1.052 105 V CA -0.614 61.775 62.300 0.149 0.000 0.885 105 V CB 1.936 33.761 31.823 0.004 0.000 0.999 105 V HN 0.937 nan 8.190 nan 0.000 0.424 106 H N 2.585 121.785 119.070 0.217 0.000 2.466 106 H HA 0.640 5.192 4.556 -0.006 0.000 0.338 106 H C -0.943 174.285 175.328 -0.167 0.000 1.091 106 H CA -0.906 55.047 56.048 -0.159 0.000 1.207 106 H CB 2.230 31.999 29.762 0.013 0.000 1.466 106 H HN 0.410 nan 8.280 nan 0.000 0.493 107 V N 4.156 123.885 119.914 -0.308 0.000 2.357 107 V HA 0.123 4.238 4.120 -0.008 0.000 0.284 107 V C -0.848 175.086 176.094 -0.267 0.000 1.018 107 V CA -0.726 61.499 62.300 -0.126 0.000 0.841 107 V CB 0.293 32.095 31.823 -0.035 0.000 0.991 107 V HN 0.670 nan 8.190 nan 0.000 0.437 108 W N 3.272 124.595 121.300 0.037 0.000 2.520 108 W HA 0.707 5.361 4.660 -0.010 0.000 0.323 108 W C 0.040 176.605 176.519 0.077 0.000 1.062 108 W CA -0.471 56.927 57.345 0.087 0.000 1.215 108 W CB 1.296 30.873 29.460 0.195 0.000 1.340 108 W HN 0.415 nan 8.180 nan 0.000 0.516 109 Q N 2.917 122.904 119.800 0.312 0.000 2.337 109 Q HA 0.642 4.977 4.340 -0.008 0.000 0.270 109 Q C -1.208 174.916 176.000 0.207 0.000 1.043 109 Q CA -1.093 54.833 55.803 0.206 0.000 0.794 109 Q CB 2.407 31.221 28.738 0.128 0.000 1.281 109 Q HN 0.322 nan 8.270 nan 0.000 0.446 110 L N 1.040 122.359 121.223 0.159 0.000 2.323 110 L HA 0.531 4.866 4.340 -0.008 0.000 0.265 110 L C -0.468 176.459 176.870 0.094 0.000 1.012 110 L CA -0.534 54.384 54.840 0.130 0.000 0.820 110 L CB 1.950 44.072 42.059 0.105 0.000 1.334 110 L HN 0.527 nan 8.230 nan 0.000 0.427 111 E N 1.046 121.295 120.200 0.082 0.000 2.244 111 E HA 0.250 4.595 4.350 -0.008 0.000 0.260 111 E C -0.819 175.812 176.600 0.051 0.000 0.884 111 E CA -0.623 55.814 56.400 0.061 0.000 0.777 111 E CB 1.271 31.006 29.700 0.059 0.000 1.197 111 E HN 0.575 nan 8.360 nan 0.000 0.416 112 N N 2.639 121.363 118.700 0.040 0.000 2.714 112 N HA -0.267 4.468 4.740 -0.008 0.000 0.252 112 N C 0.515 176.042 175.510 0.028 0.000 1.014 112 N CA 1.614 54.682 53.050 0.030 0.000 0.735 112 N CB -1.058 37.445 38.487 0.027 0.000 0.924 112 N HN 0.959 nan 8.380 nan 0.000 0.540 113 G N -1.637 107.181 108.800 0.029 0.000 2.179 113 G HA2 -0.295 3.660 3.960 -0.008 0.000 0.260 113 G HA3 -0.295 3.660 3.960 -0.008 0.000 0.260 113 G C -0.228 174.691 174.900 0.031 0.000 0.977 113 G CA 0.707 45.819 45.100 0.021 0.000 0.641 113 G HN 0.507 nan 8.290 nan 0.000 0.533 114 K N 0.083 120.514 120.400 0.052 0.000 2.316 114 K HA 0.612 4.927 4.320 -0.008 0.000 0.251 114 K C 0.271 176.938 176.600 0.111 0.000 0.934 114 K CA -0.982 55.349 56.287 0.072 0.000 0.802 114 K CB 1.944 34.485 32.500 0.068 0.000 1.171 114 K HN 0.215 nan 8.250 nan 0.000 0.426 115 I N 2.745 123.407 120.570 0.153 0.000 2.452 115 I HA -0.050 4.115 4.170 -0.008 0.000 0.287 115 I C 1.582 177.839 176.117 0.232 0.000 1.079 115 I CA -0.120 61.326 61.300 0.244 0.000 1.387 115 I CB 0.623 38.844 38.000 0.369 0.000 1.404 115 I HN 0.416 nan 8.210 nan 0.000 0.522 116 V N 2.488 122.528 119.914 0.211 0.000 3.523 116 V HA 0.355 4.470 4.120 -0.008 0.000 0.255 116 V C 0.520 176.720 176.094 0.177 0.000 1.226 116 V CA 0.567 62.970 62.300 0.171 0.000 1.092 116 V CB -0.163 31.734 31.823 0.123 0.000 0.817 116 V HN 0.579 nan 8.190 nan 0.000 0.458 117 K N 0.413 120.927 120.400 0.189 0.000 2.527 117 K HA 0.567 4.882 4.320 -0.008 0.000 0.260 117 K C -2.013 174.638 176.600 0.085 0.000 0.937 117 K CA -0.223 56.139 56.287 0.125 0.000 0.826 117 K CB 3.055 35.590 32.500 0.058 0.000 1.359 117 K HN 0.246 nan 8.250 nan 0.000 0.434 118 F N 1.259 121.019 119.950 -0.317 0.000 2.569 118 F HA 0.530 5.052 4.527 -0.009 0.000 0.312 118 F C -1.180 174.170 175.800 -0.749 0.000 1.109 118 F CA -0.593 56.915 58.000 -0.820 0.000 0.919 118 F CB 1.895 39.875 39.000 -1.700 0.000 1.211 118 F HN 0.385 nan 8.300 nan 0.000 0.446 119 K N 4.886 124.456 120.400 -1.384 0.000 2.468 119 K HA 0.309 4.625 4.320 -0.008 0.000 0.252 119 K C -1.692 174.105 176.600 -1.338 0.000 0.932 119 K CA -0.734 54.911 56.287 -1.069 0.000 0.794 119 K CB 2.068 34.231 32.500 -0.563 0.000 1.241 119 K HN 0.849 nan 8.250 nan 0.000 0.428 120 Q N 3.593 122.831 119.800 -0.937 0.000 2.271 120 Q HA 0.251 4.586 4.340 -0.008 0.000 0.258 120 Q C -1.641 174.107 176.000 -0.420 0.000 0.936 120 Q CA -0.600 54.905 55.803 -0.497 0.000 0.909 120 Q CB 0.836 29.436 28.738 -0.230 0.000 1.253 120 Q HN 0.548 nan 8.270 nan 0.000 0.440 121 Y N 1.971 122.253 120.300 -0.030 0.000 2.364 121 Y HA 0.636 5.181 4.550 -0.007 0.000 0.340 121 Y C -0.383 175.585 175.900 0.115 0.000 0.975 121 Y CA -0.708 57.405 58.100 0.022 0.000 1.089 121 Y CB 2.158 40.616 38.460 -0.003 0.000 1.192 121 Y HN 0.423 nan 8.280 nan 0.000 0.454 122 V N 2.477 122.544 119.914 0.254 0.000 3.048 122 V HA 0.297 4.412 4.120 -0.008 0.000 0.303 122 V C -1.299 174.951 176.094 0.260 0.000 1.214 122 V CA -0.806 61.672 62.300 0.298 0.000 0.984 122 V CB 2.251 34.275 31.823 0.336 0.000 1.054 122 V HN 0.769 nan 8.190 nan 0.000 0.430 123 D N 3.400 123.960 120.400 0.267 0.000 2.597 123 D HA 0.130 4.765 4.640 -0.008 0.000 0.228 123 D C 1.486 177.938 176.300 0.252 0.000 1.120 123 D CA 0.890 55.028 54.000 0.229 0.000 1.083 123 D CB 0.494 41.415 40.800 0.203 0.000 1.116 123 D HN 0.759 nan 8.370 nan 0.000 0.487 124 S N 1.380 117.222 115.700 0.237 0.000 2.419 124 S HA -0.247 4.218 4.470 -0.008 0.000 0.233 124 S C 1.910 176.597 174.600 0.144 0.000 1.016 124 S CA 0.854 59.183 58.200 0.214 0.000 0.974 124 S CB -0.411 62.912 63.200 0.204 0.000 0.786 124 S HN 0.611 nan 8.310 nan 0.000 0.492 125 H N 2.165 121.276 119.070 0.069 0.000 2.352 125 H HA 0.042 4.592 4.556 -0.009 0.000 0.299 125 H C 1.718 177.068 175.328 0.036 0.000 1.097 125 H CA 1.976 58.047 56.048 0.039 0.000 1.311 125 H CB -0.520 29.269 29.762 0.045 0.000 1.377 125 H HN 0.398 nan 8.280 nan 0.000 0.504 126 L N -0.751 120.479 121.223 0.011 0.000 2.141 126 L HA -0.108 4.227 4.340 -0.008 0.000 0.209 126 L C 2.498 179.323 176.870 -0.074 0.000 1.094 126 L CA 0.772 55.602 54.840 -0.016 0.000 0.763 126 L CB -0.318 41.846 42.059 0.176 0.000 0.908 126 L HN 0.197 nan 8.230 nan 0.000 0.437 127 V N -0.308 119.511 119.914 -0.158 0.000 2.295 127 V HA -0.223 3.893 4.120 -0.008 0.000 0.246 127 V C 2.682 178.574 176.094 -0.336 0.000 1.049 127 V CA 1.526 63.541 62.300 -0.475 0.000 1.024 127 V CB -0.631 30.950 31.823 -0.405 0.000 0.648 127 V HN 0.415 nan 8.190 nan 0.000 0.447 128 R N 0.008 120.355 120.500 -0.255 0.000 2.120 128 R HA -0.114 4.221 4.340 -0.008 0.000 0.234 128 R C 2.183 178.336 176.300 -0.245 0.000 1.123 128 R CA 0.990 56.942 56.100 -0.248 0.000 0.975 128 R CB -0.528 29.681 30.300 -0.151 0.000 0.866 128 R HN 0.552 nan 8.270 nan 0.000 0.446 129 E N 0.853 120.896 120.200 -0.262 0.000 2.153 129 E HA -0.033 4.312 4.350 -0.008 0.000 0.194 129 E C 0.999 177.523 176.600 -0.127 0.000 0.988 129 E CA 0.569 56.841 56.400 -0.213 0.000 0.811 129 E CB -0.140 29.401 29.700 -0.264 0.000 0.746 129 E HN 0.228 nan 8.360 nan 0.000 0.466 133 S N 0.000 115.697 115.700 -0.005 0.000 2.498 133 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 133 S CA 0.000 58.205 58.200 0.008 0.000 1.107 133 S CB 0.000 63.204 63.200 0.006 0.000 0.593 133 S HN 0.000 nan 8.310 nan 0.000 0.517