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 2xzm_1_U DATA FIRST_RESID 3 DATA SEQUENCE DQNQQLNEVL AKVIKSSNCQ DAISKGLHEV LRTIEAKQAL FVCVAEDCDQ DATA SEQUENCE GNYVKLVKAL CAKNEIKYVS VPKRASLGEY LGHFTANAKG EIKKVKGCSS DATA SEQUENCE LAIRKYAPEI TEDEKKIIEG ALKA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.306 176.300 0.010 0.000 2.045 3 D CA 0.000 54.004 54.000 0.007 0.000 0.868 3 D CB 0.000 40.803 40.800 0.005 0.000 0.688 4 Q N 0.946 120.755 119.800 0.015 0.000 3.184 4 Q HA 0.173 4.513 4.340 -0.000 0.000 0.288 4 Q C -0.563 175.450 176.000 0.021 0.000 1.412 4 Q CA -0.157 55.659 55.803 0.021 0.000 0.991 4 Q CB -1.229 27.528 28.738 0.031 0.000 1.688 4 Q HN 0.303 nan 8.270 nan 0.000 0.554 5 N N 1.757 120.465 118.700 0.013 0.000 2.844 5 N HA -0.262 4.478 4.740 -0.000 0.000 0.298 5 N C 0.715 176.229 175.510 0.008 0.000 1.063 5 N CA 0.513 53.568 53.050 0.008 0.000 0.818 5 N CB -0.255 38.237 38.487 0.008 0.000 0.971 5 N HN 0.476 nan 8.380 nan 0.000 0.596 6 Q N 0.858 120.660 119.800 0.004 0.000 2.142 6 Q HA -0.397 3.943 4.340 -0.000 0.000 0.213 6 Q C 1.981 177.974 176.000 -0.011 0.000 1.004 6 Q CA 2.276 58.078 55.803 -0.001 0.000 0.883 6 Q CB -0.233 28.502 28.738 -0.005 0.000 0.939 6 Q HN 0.908 nan 8.270 nan 0.000 0.413 7 Q N 0.077 119.869 119.800 -0.013 0.000 2.291 7 Q HA -0.148 4.192 4.340 -0.000 0.000 0.206 7 Q C 1.873 177.859 176.000 -0.022 0.000 0.976 7 Q CA 1.064 56.855 55.803 -0.021 0.000 0.875 7 Q CB -0.162 28.566 28.738 -0.017 0.000 0.927 7 Q HN 0.294 nan 8.270 nan 0.000 0.450 8 L N 1.211 122.429 121.223 -0.009 0.000 2.049 8 L HA -0.018 4.322 4.340 -0.000 0.000 0.203 8 L C 1.858 178.728 176.870 0.000 0.000 1.074 8 L CA 1.597 56.438 54.840 0.001 0.000 0.749 8 L CB -0.428 41.642 42.059 0.018 0.000 0.907 8 L HN 0.190 nan 8.230 nan 0.000 0.439 9 N N -0.415 118.291 118.700 0.010 0.000 2.171 9 N HA -0.206 4.534 4.740 -0.000 0.000 0.184 9 N C 1.727 177.156 175.510 -0.135 0.000 1.021 9 N CA 1.356 54.412 53.050 0.011 0.000 0.854 9 N CB -0.053 38.488 38.487 0.089 0.000 0.994 9 N HN 0.519 nan 8.380 nan 0.000 0.426 10 E N 0.988 121.129 120.200 -0.098 0.000 2.051 10 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 10 E C 1.691 178.196 176.600 -0.158 0.000 0.991 10 E CA 0.873 57.194 56.400 -0.130 0.000 0.799 10 E CB 0.189 29.847 29.700 -0.071 0.000 0.748 10 E HN -0.021 nan 8.360 nan 0.000 0.449 11 V N 1.222 121.070 119.914 -0.110 0.000 2.759 11 V HA -0.190 3.930 4.120 -0.000 0.000 0.256 11 V C 2.251 178.268 176.094 -0.128 0.000 1.080 11 V CA 0.941 63.183 62.300 -0.097 0.000 1.101 11 V CB -0.288 31.501 31.823 -0.056 0.000 0.698 11 V HN 0.303 nan 8.190 nan 0.000 0.477 12 L N 1.011 122.138 121.223 -0.160 0.000 1.988 12 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 12 L C 2.499 179.174 176.870 -0.325 0.000 1.071 12 L CA 2.433 57.181 54.840 -0.154 0.000 0.744 12 L CB -0.934 41.078 42.059 -0.077 0.000 0.893 12 L HN 0.225 nan 8.230 nan 0.000 0.433 13 A N -1.040 121.343 122.820 -0.729 0.000 2.019 13 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 13 A C 2.409 179.826 177.584 -0.278 0.000 1.164 13 A CA 1.791 53.371 52.037 -0.762 0.000 0.644 13 A CB -0.603 17.776 19.000 -1.034 0.000 0.805 13 A HN 0.491 nan 8.150 nan 0.000 0.449 14 K N -0.375 119.895 120.400 -0.217 0.000 2.217 14 K HA 0.002 4.322 4.320 -0.000 0.000 0.202 14 K C 1.419 177.958 176.600 -0.102 0.000 1.051 14 K CA 1.283 57.497 56.287 -0.121 0.000 0.952 14 K CB -0.021 32.420 32.500 -0.098 0.000 0.736 14 K HN 0.281 nan 8.250 nan 0.000 0.453 15 V N 0.956 120.795 119.914 -0.125 0.000 2.685 15 V HA -0.078 4.042 4.120 -0.000 0.000 0.244 15 V C 2.073 178.104 176.094 -0.105 0.000 1.054 15 V CA 0.810 63.024 62.300 -0.142 0.000 1.076 15 V CB -0.078 31.615 31.823 -0.218 0.000 0.725 15 V HN 0.260 nan 8.190 nan 0.000 0.467 16 I N 0.503 121.043 120.570 -0.051 0.000 2.394 16 I HA -0.171 3.999 4.170 -0.000 0.000 0.251 16 I C 2.541 178.671 176.117 0.022 0.000 1.136 16 I CA 1.358 62.675 61.300 0.028 0.000 1.425 16 I CB -0.254 37.828 38.000 0.137 0.000 1.079 16 I HN 0.255 nan 8.210 nan 0.000 0.425 17 K N 1.002 121.401 120.400 -0.002 0.000 2.314 17 K HA -0.057 4.263 4.320 -0.000 0.000 0.198 17 K C 2.116 178.710 176.600 -0.010 0.000 1.045 17 K CA 1.417 57.706 56.287 0.005 0.000 0.988 17 K CB 0.076 32.583 32.500 0.011 0.000 0.783 17 K HN 0.311 nan 8.250 nan 0.000 0.484 18 S N 0.351 116.032 115.700 -0.032 0.000 2.371 18 S HA -0.107 4.363 4.470 -0.000 0.000 0.224 18 S C 2.069 176.655 174.600 -0.024 0.000 1.029 18 S CA 1.501 59.682 58.200 -0.032 0.000 0.978 18 S CB -0.407 62.762 63.200 -0.052 0.000 0.833 18 S HN 0.380 nan 8.310 nan 0.000 0.466 19 S N 0.903 116.582 115.700 -0.036 0.000 2.496 19 S HA 0.101 4.571 4.470 -0.000 0.000 0.224 19 S C 1.639 176.246 174.600 0.011 0.000 0.996 19 S CA 0.595 58.786 58.200 -0.015 0.000 0.927 19 S CB -0.916 62.263 63.200 -0.035 0.000 0.774 19 S HN 0.735 nan 8.310 nan 0.000 0.524 20 N N -0.018 118.690 118.700 0.012 0.000 2.376 20 N HA -0.003 4.737 4.740 -0.000 0.000 0.177 20 N C 1.108 176.629 175.510 0.018 0.000 1.024 20 N CA 0.886 53.951 53.050 0.025 0.000 0.893 20 N CB -0.099 38.402 38.487 0.024 0.000 0.980 20 N HN 0.422 nan 8.380 nan 0.000 0.439 21 C N 1.188 120.494 119.300 0.010 0.000 2.437 21 C HA 0.069 4.529 4.460 -0.000 0.000 0.283 21 C C 0.522 175.519 174.990 0.013 0.000 1.424 21 C CA 0.166 59.190 59.018 0.008 0.000 1.782 21 C CB -0.957 26.787 27.740 0.005 0.000 1.833 21 C HN 0.461 nan 8.230 nan 0.000 0.532 22 Q N 0.323 120.133 119.800 0.016 0.000 2.248 22 Q HA 0.193 4.533 4.340 -0.000 0.000 0.263 22 Q C 0.468 176.483 176.000 0.026 0.000 1.007 22 Q CA -0.468 55.347 55.803 0.021 0.000 0.877 22 Q CB 0.766 29.519 28.738 0.024 0.000 1.315 22 Q HN 0.153 nan 8.270 nan 0.000 0.454 23 D N 1.754 122.170 120.400 0.027 0.000 2.218 23 D HA -0.082 4.558 4.640 -0.000 0.000 0.204 23 D C 0.416 176.738 176.300 0.036 0.000 0.976 23 D CA 0.676 54.694 54.000 0.030 0.000 0.853 23 D CB 0.300 41.116 40.800 0.026 0.000 0.939 23 D HN 0.647 nan 8.370 nan 0.000 0.481 24 A N 0.913 123.756 122.820 0.039 0.000 2.849 24 A HA 0.185 4.505 4.320 -0.000 0.000 0.246 24 A C 0.640 178.256 177.584 0.053 0.000 1.820 24 A CA 0.187 52.254 52.037 0.049 0.000 1.512 24 A CB -1.024 18.011 19.000 0.057 0.000 0.884 24 A HN 0.389 nan 8.150 nan 0.000 0.626 25 I N -0.937 119.663 120.570 0.050 0.000 2.865 25 I HA 0.461 4.631 4.170 -0.000 0.000 0.302 25 I C -0.834 175.315 176.117 0.054 0.000 1.140 25 I CA -0.529 60.804 61.300 0.054 0.000 1.021 25 I CB 2.362 40.395 38.000 0.054 0.000 1.233 25 I HN 0.037 nan 8.210 nan 0.000 0.427 26 S N 5.586 121.318 115.700 0.053 0.000 2.478 26 S HA 0.516 4.986 4.470 -0.000 0.000 0.312 26 S C -1.098 173.533 174.600 0.051 0.000 1.094 26 S CA -0.755 57.473 58.200 0.046 0.000 1.081 26 S CB 1.326 64.547 63.200 0.036 0.000 1.007 26 S HN 0.399 nan 8.310 nan 0.000 0.475 27 K N 2.040 122.469 120.400 0.049 0.000 2.450 27 K HA 0.724 5.044 4.320 -0.000 0.000 0.257 27 K C 0.071 176.687 176.600 0.027 0.000 0.953 27 K CA -0.671 55.642 56.287 0.042 0.000 0.844 27 K CB 1.776 34.297 32.500 0.035 0.000 1.103 27 K HN 0.896 nan 8.250 nan 0.000 0.429 28 G N 1.144 109.966 108.800 0.035 0.000 2.392 28 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.677 28 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.677 28 G C -0.191 174.751 174.900 0.070 0.000 1.334 28 G CA -0.769 44.361 45.100 0.050 0.000 0.961 28 G HN 0.551 nan 8.290 nan 0.000 0.616 29 L N -0.466 120.809 121.223 0.088 0.000 2.044 29 L HA 0.106 4.446 4.340 -0.000 0.000 0.205 29 L C 2.420 179.295 176.870 0.008 0.000 1.075 29 L CA 2.245 57.105 54.840 0.033 0.000 0.747 29 L CB -0.285 41.783 42.059 0.015 0.000 0.903 29 L HN 0.875 nan 8.230 nan 0.000 0.435 30 H N -0.431 118.616 119.070 -0.038 0.000 2.357 30 H HA -0.237 4.319 4.556 -0.000 0.000 0.301 30 H C 2.122 177.432 175.328 -0.030 0.000 1.082 30 H CA 1.977 58.002 56.048 -0.039 0.000 1.342 30 H CB 0.240 29.985 29.762 -0.028 0.000 1.389 30 H HN 0.432 nan 8.280 nan 0.000 0.511 31 E N -0.034 120.237 120.200 0.119 0.000 2.038 31 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 31 E C 2.243 178.841 176.600 -0.003 0.000 1.000 31 E CA 1.895 58.332 56.400 0.063 0.000 0.803 31 E CB -0.490 29.248 29.700 0.064 0.000 0.750 31 E HN 0.336 nan 8.360 nan 0.000 0.448 32 V N 0.924 120.833 119.914 -0.009 0.000 2.307 32 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 32 V C 2.570 178.625 176.094 -0.065 0.000 1.045 32 V CA 1.798 64.081 62.300 -0.029 0.000 1.024 32 V CB -0.618 31.192 31.823 -0.022 0.000 0.651 32 V HN 0.329 nan 8.190 nan 0.000 0.449 33 L N 0.017 121.180 121.223 -0.100 0.000 2.081 33 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 33 L C 2.800 179.592 176.870 -0.130 0.000 1.080 33 L CA 2.033 56.796 54.840 -0.129 0.000 0.754 33 L CB -0.725 41.234 42.059 -0.167 0.000 0.893 33 L HN 0.358 nan 8.230 nan 0.000 0.433 34 R N -0.037 120.370 120.500 -0.156 0.000 2.066 34 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 34 R C 2.126 178.384 176.300 -0.070 0.000 1.131 34 R CA 2.111 58.127 56.100 -0.140 0.000 0.955 34 R CB -0.468 29.733 30.300 -0.165 0.000 0.851 34 R HN 0.229 nan 8.270 nan 0.000 0.432 35 T N 1.882 116.408 114.554 -0.046 0.000 2.708 35 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 35 T C 1.972 176.662 174.700 -0.016 0.000 1.037 35 T CA 1.545 63.635 62.100 -0.017 0.000 1.146 35 T CB -0.171 68.698 68.868 0.001 0.000 0.865 35 T HN 0.213 nan 8.240 nan 0.000 0.435 36 I N 1.093 121.645 120.570 -0.029 0.000 2.194 36 I HA -0.210 3.960 4.170 -0.000 0.000 0.246 36 I C 2.750 178.852 176.117 -0.024 0.000 1.093 36 I CA 1.309 62.593 61.300 -0.026 0.000 1.355 36 I CB -0.370 37.601 38.000 -0.049 0.000 1.046 36 I HN 0.234 nan 8.210 nan 0.000 0.413 37 E N 0.918 121.096 120.200 -0.038 0.000 2.047 37 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 37 E C 2.289 178.877 176.600 -0.019 0.000 0.987 37 E CA 1.438 57.818 56.400 -0.033 0.000 0.799 37 E CB -0.331 29.340 29.700 -0.047 0.000 0.752 37 E HN 0.496 nan 8.360 nan 0.000 0.449 38 A N 0.829 123.639 122.820 -0.017 0.000 2.225 38 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 38 A C 1.113 178.699 177.584 0.004 0.000 1.164 38 A CA 1.141 53.174 52.037 -0.006 0.000 0.710 38 A CB -0.530 18.468 19.000 -0.004 0.000 0.780 38 A HN 0.310 nan 8.150 nan 0.000 0.473 39 K N -1.794 118.610 120.400 0.006 0.000 3.125 39 K HA -0.164 4.156 4.320 -0.000 0.000 0.268 39 K C 0.140 176.756 176.600 0.027 0.000 1.078 39 K CA 0.849 57.146 56.287 0.017 0.000 0.775 39 K CB -0.945 31.564 32.500 0.014 0.000 1.253 39 K HN 0.561 nan 8.250 nan 0.000 0.486 40 Q N -1.421 118.395 119.800 0.028 0.000 2.219 40 Q HA 0.213 4.553 4.340 -0.000 0.000 0.209 40 Q C -0.090 175.946 176.000 0.059 0.000 0.854 40 Q CA 0.642 56.468 55.803 0.039 0.000 0.960 40 Q CB 1.437 30.193 28.738 0.030 0.000 1.116 40 Q HN 0.430 nan 8.270 nan 0.000 0.500 41 A N 1.263 124.121 122.820 0.064 0.000 2.412 41 A HA 0.410 4.730 4.320 -0.000 0.000 0.334 41 A C 0.722 178.390 177.584 0.141 0.000 1.419 41 A CA -0.332 51.761 52.037 0.093 0.000 0.930 41 A CB -0.034 19.002 19.000 0.060 0.000 1.149 41 A HN 0.286 nan 8.150 nan 0.000 0.515 42 L N 1.561 122.896 121.223 0.187 0.000 2.633 42 L HA 0.126 4.466 4.340 -0.000 0.000 0.235 42 L C -0.152 176.950 176.870 0.387 0.000 1.163 42 L CA 0.657 55.628 54.840 0.219 0.000 0.859 42 L CB -0.621 41.554 42.059 0.193 0.000 0.973 42 L HN 0.667 nan 8.230 nan 0.000 0.451 43 F N -0.152 119.893 119.950 0.158 0.000 2.637 43 F HA 0.353 4.880 4.527 0.000 0.000 0.316 43 F C -1.223 174.664 175.800 0.144 0.000 1.023 43 F CA -1.653 56.450 58.000 0.173 0.000 1.071 43 F CB 0.695 39.851 39.000 0.260 0.000 1.319 43 F HN -0.317 nan 8.300 nan 0.000 0.541 44 V N 2.890 122.574 119.914 -0.384 0.000 2.656 44 V HA 0.847 4.967 4.120 -0.000 0.000 0.307 44 V C -0.830 175.005 176.094 -0.432 0.000 1.051 44 V CA -0.760 61.323 62.300 -0.361 0.000 0.893 44 V CB 1.105 32.862 31.823 -0.111 0.000 0.999 44 V HN 0.962 nan 8.190 nan 0.000 0.426 45 C N 3.796 122.899 119.300 -0.328 0.000 2.397 45 C HA 0.920 5.380 4.460 -0.000 0.000 0.343 45 C C -0.023 174.975 174.990 0.014 0.000 1.188 45 C CA -0.268 58.670 59.018 -0.133 0.000 1.992 45 C CB 1.541 29.212 27.740 -0.114 0.000 2.358 45 C HN 0.901 nan 8.230 nan 0.000 0.518 46 V N 2.102 122.078 119.914 0.103 0.000 2.623 46 V HA 0.617 4.737 4.120 -0.000 0.000 0.304 46 V C 0.097 176.236 176.094 0.075 0.000 1.054 46 V CA -0.510 61.850 62.300 0.100 0.000 0.882 46 V CB 1.540 33.435 31.823 0.121 0.000 1.002 46 V HN 1.067 nan 8.190 nan 0.000 0.424 47 A N 2.916 125.745 122.820 0.015 0.000 2.404 47 A HA 0.494 4.814 4.320 -0.000 0.000 0.273 47 A C 1.029 178.597 177.584 -0.026 0.000 1.144 47 A CA -0.183 51.835 52.037 -0.031 0.000 0.806 47 A CB 0.277 19.220 19.000 -0.096 0.000 1.080 47 A HN 0.863 nan 8.150 nan 0.000 0.509 48 E N 1.741 121.941 120.200 -0.000 0.000 2.028 48 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 48 E C 0.698 177.285 176.600 -0.022 0.000 0.984 48 E CA 1.328 57.735 56.400 0.010 0.000 0.800 48 E CB -0.270 29.447 29.700 0.028 0.000 0.758 48 E HN 0.916 nan 8.360 nan 0.000 0.448 49 D N 0.959 121.338 120.400 -0.036 0.000 2.813 49 D HA -0.094 4.546 4.640 -0.000 0.000 0.248 49 D C 0.014 176.266 176.300 -0.080 0.000 1.254 49 D CA -0.043 53.930 54.000 -0.046 0.000 0.921 49 D CB -1.325 39.451 40.800 -0.041 0.000 1.118 49 D HN -0.083 nan 8.370 nan 0.000 0.450 50 C N 2.729 121.964 119.300 -0.107 0.000 2.322 50 C HA 0.126 4.586 4.460 -0.000 0.000 0.343 50 C C 1.269 176.191 174.990 -0.113 0.000 1.190 50 C CA -0.875 58.028 59.018 -0.191 0.000 1.704 50 C CB -0.403 27.128 27.740 -0.348 0.000 2.293 50 C HN 0.384 nan 8.230 nan 0.000 0.523 51 D N 4.228 124.573 120.400 -0.092 0.000 2.346 51 D HA -0.012 4.628 4.640 -0.000 0.000 0.248 51 D C 0.044 176.337 176.300 -0.012 0.000 1.173 51 D CA 0.249 54.225 54.000 -0.040 0.000 0.878 51 D CB 0.103 40.883 40.800 -0.033 0.000 0.919 51 D HN 0.597 nan 8.370 nan 0.000 0.513 52 Q N 0.773 120.575 119.800 0.003 0.000 2.282 52 Q HA 0.438 4.778 4.340 -0.000 0.000 0.260 52 Q C 0.440 176.520 176.000 0.133 0.000 0.964 52 Q CA -0.699 55.161 55.803 0.096 0.000 0.880 52 Q CB 1.937 30.805 28.738 0.218 0.000 1.286 52 Q HN 0.228 nan 8.270 nan 0.000 0.445 53 G N 2.860 111.715 108.800 0.091 0.000 2.225 53 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.245 53 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.245 53 G C 0.666 175.606 174.900 0.067 0.000 1.249 53 G CA -0.043 45.096 45.100 0.065 0.000 0.919 53 G HN 0.841 nan 8.290 nan 0.000 0.486 54 N N 0.709 119.442 118.700 0.054 0.000 2.857 54 N HA -0.268 4.472 4.740 -0.000 0.000 0.242 54 N C 0.883 176.411 175.510 0.031 0.000 0.983 54 N CA 1.458 54.524 53.050 0.027 0.000 0.934 54 N CB -1.051 37.431 38.487 -0.008 0.000 1.115 54 N HN 0.674 nan 8.380 nan 0.000 0.593 55 Y N 1.881 122.169 120.300 -0.021 0.000 2.108 55 Y HA -0.279 4.271 4.550 -0.000 0.000 0.232 55 Y C 2.587 178.463 175.900 -0.040 0.000 1.037 55 Y CA 2.620 60.703 58.100 -0.027 0.000 1.027 55 Y CB -0.796 37.652 38.460 -0.021 0.000 0.969 55 Y HN -0.060 nan 8.280 nan 0.000 0.498 56 V N 0.806 120.927 119.914 0.345 0.000 2.418 56 V HA -0.437 3.683 4.120 -0.000 0.000 0.258 56 V C 2.216 178.328 176.094 0.030 0.000 1.088 56 V CA 2.351 64.752 62.300 0.169 0.000 1.091 56 V CB -0.909 30.983 31.823 0.115 0.000 0.669 56 V HN 0.431 nan 8.190 nan 0.000 0.461 57 K N 0.004 120.419 120.400 0.024 0.000 1.965 57 K HA -0.113 4.207 4.320 -0.000 0.000 0.218 57 K C 2.092 178.655 176.600 -0.062 0.000 1.048 57 K CA 1.784 58.061 56.287 -0.017 0.000 0.960 57 K CB -0.499 31.998 32.500 -0.004 0.000 0.732 57 K HN 0.376 nan 8.250 nan 0.000 0.444 58 L N 1.439 122.616 121.223 -0.077 0.000 2.189 58 L HA -0.215 4.125 4.340 -0.000 0.000 0.214 58 L C 2.358 179.149 176.870 -0.132 0.000 1.097 58 L CA 0.770 55.548 54.840 -0.104 0.000 0.764 58 L CB -0.921 41.061 42.059 -0.128 0.000 0.900 58 L HN 0.054 nan 8.230 nan 0.000 0.436 59 V N 0.223 120.048 119.914 -0.148 0.000 2.221 59 V HA -0.258 3.862 4.120 -0.000 0.000 0.240 59 V C 2.394 178.346 176.094 -0.238 0.000 1.041 59 V CA 1.819 64.011 62.300 -0.179 0.000 0.991 59 V CB -0.672 31.060 31.823 -0.151 0.000 0.634 59 V HN 0.390 nan 8.190 nan 0.000 0.450 60 K N 0.815 121.023 120.400 -0.320 0.000 2.228 60 K HA -0.204 4.116 4.320 -0.000 0.000 0.205 60 K C 2.236 178.714 176.600 -0.203 0.000 1.045 60 K CA 1.497 57.522 56.287 -0.438 0.000 0.931 60 K CB -0.557 31.736 32.500 -0.345 0.000 0.727 60 K HN 0.499 nan 8.250 nan 0.000 0.458 61 A N 1.782 124.521 122.820 -0.135 0.000 1.865 61 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 61 A C 2.168 179.708 177.584 -0.073 0.000 1.191 61 A CA 1.442 53.431 52.037 -0.080 0.000 0.623 61 A CB -0.706 18.252 19.000 -0.070 0.000 0.826 61 A HN 0.181 nan 8.150 nan 0.000 0.444 62 L N -0.800 120.368 121.223 -0.091 0.000 2.056 62 L HA -0.206 4.134 4.340 -0.000 0.000 0.207 62 L C 2.758 179.593 176.870 -0.058 0.000 1.078 62 L CA 1.074 55.871 54.840 -0.072 0.000 0.749 62 L CB -1.186 40.824 42.059 -0.083 0.000 0.901 62 L HN 0.481 nan 8.230 nan 0.000 0.433 63 C N 0.672 119.921 119.300 -0.085 0.000 2.363 63 C HA -0.300 4.160 4.460 -0.000 0.000 0.274 63 C C 3.213 178.210 174.990 0.011 0.000 1.183 63 C CA 1.254 60.245 59.018 -0.045 0.000 1.771 63 C CB -1.191 26.486 27.740 -0.104 0.000 2.059 63 C HN 0.661 nan 8.230 nan 0.000 0.455 64 A N -0.047 122.781 122.820 0.012 0.000 1.872 64 A HA -0.111 4.209 4.320 -0.000 0.000 0.214 64 A C 2.017 179.611 177.584 0.017 0.000 1.187 64 A CA 1.369 53.427 52.037 0.035 0.000 0.614 64 A CB -0.404 18.619 19.000 0.039 0.000 0.826 64 A HN 0.525 nan 8.150 nan 0.000 0.442 65 K N 0.558 120.958 120.400 -0.000 0.000 2.520 65 K HA -0.057 4.263 4.320 -0.000 0.000 0.197 65 K C 0.256 176.855 176.600 -0.003 0.000 1.043 65 K CA 0.759 57.043 56.287 -0.005 0.000 0.944 65 K CB -0.321 32.169 32.500 -0.017 0.000 0.770 65 K HN 0.543 nan 8.250 nan 0.000 0.480 66 N N 0.506 119.208 118.700 0.003 0.000 2.116 66 N HA -0.030 4.710 4.740 -0.000 0.000 0.230 66 N C -1.082 174.440 175.510 0.019 0.000 1.326 66 N CA 0.059 53.113 53.050 0.006 0.000 0.867 66 N CB 1.110 39.596 38.487 -0.002 0.000 1.174 66 N HN -0.040 nan 8.380 nan 0.000 0.506 67 E N 0.659 120.876 120.200 0.028 0.000 2.271 67 E HA -0.145 4.205 4.350 -0.000 0.000 0.215 67 E C -0.511 176.124 176.600 0.059 0.000 1.256 67 E CA 0.623 57.047 56.400 0.041 0.000 0.678 67 E CB -2.014 27.705 29.700 0.031 0.000 1.187 67 E HN 0.479 nan 8.360 nan 0.000 0.392 68 I N 0.593 121.209 120.570 0.078 0.000 2.509 68 I HA 0.279 4.449 4.170 -0.000 0.000 0.293 68 I C 0.695 176.915 176.117 0.173 0.000 1.020 68 I CA -1.101 60.267 61.300 0.113 0.000 1.088 68 I CB 1.625 39.681 38.000 0.092 0.000 1.267 68 I HN -0.101 nan 8.210 nan 0.000 0.430 69 K N 5.125 125.656 120.400 0.219 0.000 2.270 69 K HA 0.409 4.729 4.320 -0.000 0.000 0.276 69 K C -1.143 175.698 176.600 0.402 0.000 1.023 69 K CA -0.377 56.072 56.287 0.271 0.000 0.955 69 K CB 0.815 33.472 32.500 0.262 0.000 0.975 69 K HN 0.512 nan 8.250 nan 0.000 0.471 70 Y N -0.158 120.271 120.300 0.214 0.000 2.482 70 Y HA 0.531 5.081 4.550 -0.000 0.000 0.334 70 Y C -1.949 174.058 175.900 0.179 0.000 1.091 70 Y CA -1.159 57.032 58.100 0.151 0.000 1.027 70 Y CB 1.288 39.778 38.460 0.050 0.000 1.306 70 Y HN 0.386 nan 8.280 nan 0.000 0.446 71 V N 4.729 124.652 119.914 0.015 0.000 2.914 71 V HA 0.843 4.963 4.120 -0.000 0.000 0.314 71 V C -1.098 175.013 176.094 0.029 0.000 1.084 71 V CA -0.032 62.208 62.300 -0.101 0.000 0.963 71 V CB 2.307 34.242 31.823 0.186 0.000 1.025 71 V HN 1.170 nan 8.190 nan 0.000 0.432 72 S N 4.628 120.329 115.700 0.001 0.000 2.503 72 S HA 0.862 5.332 4.470 -0.000 0.000 0.301 72 S C -0.949 173.700 174.600 0.082 0.000 1.087 72 S CA -0.671 57.601 58.200 0.120 0.000 1.042 72 S CB 1.679 64.975 63.200 0.160 0.000 1.043 72 S HN 0.774 nan 8.310 nan 0.000 0.489 73 V N 3.898 123.861 119.914 0.081 0.000 2.581 73 V HA 0.449 4.569 4.120 -0.000 0.000 0.303 73 V C -1.300 174.812 176.094 0.031 0.000 1.041 73 V CA -2.002 60.337 62.300 0.066 0.000 0.907 73 V CB 1.284 33.152 31.823 0.075 0.000 0.994 73 V HN 0.798 nan 8.190 nan 0.000 0.442 74 P HA -0.168 nan 4.420 nan 0.000 0.212 74 P C 0.135 177.424 177.300 -0.017 0.000 0.907 74 P CA 1.123 64.226 63.100 0.005 0.000 0.993 74 P CB 0.252 31.956 31.700 0.006 0.000 0.646 75 K N -0.033 120.346 120.400 -0.035 0.000 2.202 75 K HA 0.081 4.401 4.320 -0.000 0.000 0.264 75 K C 1.987 178.537 176.600 -0.084 0.000 1.010 75 K CA -0.180 56.074 56.287 -0.056 0.000 0.940 75 K CB 0.625 33.093 32.500 -0.055 0.000 0.983 75 K HN 0.212 nan 8.250 nan 0.000 0.475 76 R N 1.346 121.794 120.500 -0.087 0.000 2.119 76 R HA -0.054 4.286 4.340 -0.000 0.000 0.222 76 R C 1.746 177.983 176.300 -0.105 0.000 1.088 76 R CA 1.232 57.273 56.100 -0.099 0.000 0.984 76 R CB -0.423 29.814 30.300 -0.105 0.000 0.884 76 R HN 0.606 nan 8.270 nan 0.000 0.447 77 A N 2.416 125.181 122.820 -0.091 0.000 1.873 77 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 77 A C 2.398 179.897 177.584 -0.142 0.000 1.193 77 A CA 2.301 54.290 52.037 -0.081 0.000 0.629 77 A CB -0.929 18.035 19.000 -0.060 0.000 0.826 77 A HN 0.641 nan 8.150 nan 0.000 0.447 78 S N -0.131 115.444 115.700 -0.207 0.000 2.465 78 S HA -0.102 4.368 4.470 -0.000 0.000 0.241 78 S C 1.735 175.860 174.600 -0.791 0.000 1.000 78 S CA 1.487 59.455 58.200 -0.386 0.000 0.964 78 S CB -0.698 62.309 63.200 -0.322 0.000 0.763 78 S HN 0.475 nan 8.310 nan 0.000 0.512 79 L N 1.124 122.048 121.223 -0.499 0.000 2.068 79 L HA 0.116 4.456 4.340 -0.000 0.000 0.204 79 L C 3.082 179.867 176.870 -0.141 0.000 1.076 79 L CA 0.992 55.593 54.840 -0.398 0.000 0.753 79 L CB -1.511 40.458 42.059 -0.150 0.000 0.910 79 L HN 0.493 nan 8.230 nan 0.000 0.439 80 G N 0.240 109.021 108.800 -0.031 0.000 2.547 80 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.221 80 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.221 80 G C 1.381 176.376 174.900 0.157 0.000 1.140 80 G CA 1.151 46.323 45.100 0.120 0.000 0.760 80 G HN 0.455 nan 8.290 nan 0.000 0.583 81 E N -0.478 119.789 120.200 0.112 0.000 2.047 81 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 81 E C 2.323 179.108 176.600 0.309 0.000 0.987 81 E CA 0.979 57.508 56.400 0.215 0.000 0.799 81 E CB -0.280 29.420 29.700 0.001 0.000 0.752 81 E HN 0.476 nan 8.360 nan 0.000 0.449 82 Y N 0.738 121.071 120.300 0.056 0.000 2.228 82 Y HA -0.212 4.338 4.550 0.000 0.000 0.285 82 Y C 2.050 177.959 175.900 0.015 0.000 1.178 82 Y CA 0.827 58.948 58.100 0.034 0.000 1.202 82 Y CB -0.716 37.763 38.460 0.031 0.000 0.974 82 Y HN 0.066 nan 8.280 nan 0.000 0.527 83 L N -2.094 119.203 121.223 0.123 0.000 2.115 83 L HA 0.222 4.562 4.340 -0.000 0.000 0.200 83 L C 1.841 178.572 176.870 -0.231 0.000 1.094 83 L CA 1.250 56.026 54.840 -0.106 0.000 0.769 83 L CB -0.431 41.462 42.059 -0.277 0.000 0.931 83 L HN 0.243 nan 8.230 nan 0.000 0.455 84 G N -2.173 106.393 108.800 -0.391 0.000 2.665 84 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.220 84 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.220 84 G C -0.198 174.283 174.900 -0.698 0.000 1.002 84 G CA -0.676 44.153 45.100 -0.452 0.000 0.893 84 G HN 0.298 nan 8.290 nan 0.000 0.586 85 H N 0.471 119.484 119.070 -0.094 0.000 2.638 85 H HA 0.459 5.015 4.556 -0.000 0.000 0.232 85 H C 0.127 175.455 175.328 -0.001 0.000 1.756 85 H CA -0.380 55.613 56.048 -0.092 0.000 1.234 85 H CB -0.960 28.792 29.762 -0.017 0.000 1.616 85 H HN 0.539 nan 8.280 nan 0.000 0.510 86 F N -1.908 118.069 119.950 0.045 0.000 2.613 86 F HA 0.577 5.104 4.527 -0.000 0.000 0.314 86 F C -0.159 175.654 175.800 0.020 0.000 1.075 86 F CA -1.430 56.585 58.000 0.025 0.000 0.945 86 F CB 1.250 40.253 39.000 0.005 0.000 1.310 86 F HN -0.270 nan 8.300 nan 0.000 0.467 87 T N 2.229 116.947 114.554 0.274 0.000 3.427 87 T HA 0.629 4.979 4.350 -0.000 0.000 0.306 87 T C -0.153 174.690 174.700 0.239 0.000 1.733 87 T CA -0.349 61.852 62.100 0.168 0.000 1.599 87 T CB -0.096 68.817 68.868 0.076 0.000 0.964 87 T HN 0.897 nan 8.240 nan 0.000 0.701 88 A N 2.623 125.696 122.820 0.421 0.000 2.354 88 A HA 0.376 4.696 4.320 -0.000 0.000 0.281 88 A C 0.780 178.456 177.584 0.154 0.000 1.174 88 A CA -0.575 51.604 52.037 0.237 0.000 0.828 88 A CB 0.028 19.128 19.000 0.167 0.000 1.099 88 A HN 0.756 nan 8.150 nan 0.000 0.516 89 N N 1.904 120.657 118.700 0.087 0.000 2.255 89 N HA 0.179 4.919 4.740 -0.000 0.000 0.260 89 N C 1.037 176.579 175.510 0.053 0.000 1.288 89 N CA 0.276 53.362 53.050 0.060 0.000 0.894 89 N CB 0.261 38.771 38.487 0.039 0.000 1.033 89 N HN 0.575 nan 8.380 nan 0.000 0.477 90 A N -0.278 122.564 122.820 0.037 0.000 2.359 90 A HA 0.101 4.421 4.320 -0.000 0.000 0.240 90 A C 0.645 178.241 177.584 0.020 0.000 1.306 90 A CA 0.324 52.378 52.037 0.029 0.000 0.898 90 A CB -0.139 18.875 19.000 0.023 0.000 0.956 90 A HN 0.606 nan 8.150 nan 0.000 0.497 91 K N -2.080 118.330 120.400 0.018 0.000 2.554 91 K HA 0.303 4.623 4.320 -0.000 0.000 0.211 91 K C 1.097 177.696 176.600 -0.002 0.000 1.226 91 K CA 0.435 56.727 56.287 0.007 0.000 1.025 91 K CB 0.947 33.451 32.500 0.007 0.000 1.021 91 K HN 0.528 nan 8.250 nan 0.000 0.600 92 G N 2.773 111.573 108.800 -0.001 0.000 2.527 92 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.218 92 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.218 92 G C -0.110 174.773 174.900 -0.028 0.000 1.177 92 G CA 0.210 45.292 45.100 -0.029 0.000 0.695 92 G HN 0.480 nan 8.290 nan 0.000 0.517 93 E N 1.659 121.854 120.200 -0.009 0.000 3.131 93 E HA 0.077 4.427 4.350 -0.000 0.000 0.258 93 E C -0.052 176.559 176.600 0.018 0.000 0.901 93 E CA 0.718 57.118 56.400 0.000 0.000 0.964 93 E CB 0.086 29.791 29.700 0.009 0.000 0.903 93 E HN 0.546 nan 8.360 nan 0.000 0.537 94 I N 4.240 124.817 120.570 0.012 0.000 2.377 94 I HA 0.068 4.238 4.170 -0.000 0.000 0.282 94 I C 0.216 176.366 176.117 0.055 0.000 1.091 94 I CA -0.882 60.447 61.300 0.049 0.000 1.207 94 I CB 0.346 38.358 38.000 0.019 0.000 1.429 94 I HN 0.483 nan 8.210 nan 0.000 0.491 95 K N 6.721 127.157 120.400 0.060 0.000 2.363 95 K HA 0.278 4.598 4.320 -0.000 0.000 0.289 95 K C -0.571 176.064 176.600 0.059 0.000 1.063 95 K CA -0.464 55.850 56.287 0.046 0.000 0.967 95 K CB 0.308 32.830 32.500 0.038 0.000 0.987 95 K HN 0.372 nan 8.250 nan 0.000 0.473 96 K N 1.039 121.468 120.400 0.048 0.000 6.568 96 K HA -0.138 4.182 4.320 -0.000 0.000 0.743 96 K C -0.601 176.053 176.600 0.090 0.000 1.943 96 K CA 0.420 56.738 56.287 0.052 0.000 1.677 96 K CB -0.743 31.782 32.500 0.042 0.000 1.940 96 K HN 0.541 nan 8.250 nan 0.000 0.318 97 V N 4.253 124.219 119.914 0.086 0.000 2.852 97 V HA 0.075 4.195 4.120 -0.000 0.000 0.359 97 V C -0.190 175.965 176.094 0.101 0.000 1.244 97 V CA -0.548 61.833 62.300 0.135 0.000 1.371 97 V CB -0.093 31.783 31.823 0.089 0.000 1.491 97 V HN 0.537 nan 8.190 nan 0.000 0.603 98 K N 2.063 122.515 120.400 0.087 0.000 2.371 98 K HA -0.185 4.135 4.320 -0.000 0.000 0.242 98 K C 0.668 177.292 176.600 0.040 0.000 1.060 98 K CA 1.216 57.536 56.287 0.055 0.000 1.136 98 K CB -0.535 31.998 32.500 0.055 0.000 0.721 98 K HN 0.715 nan 8.250 nan 0.000 0.481 99 G N 3.198 111.998 108.800 -0.001 0.000 2.444 99 G HA2 0.263 4.223 3.960 -0.000 0.000 0.303 99 G HA3 0.263 4.223 3.960 -0.000 0.000 0.303 99 G C 0.932 175.805 174.900 -0.044 0.000 1.032 99 G CA -0.735 44.347 45.100 -0.030 0.000 1.137 99 G HN 0.690 nan 8.290 nan 0.000 0.430 100 C N 1.412 120.696 119.300 -0.026 0.000 2.611 100 C HA 0.645 5.105 4.460 -0.000 0.000 0.248 100 C C 1.714 176.656 174.990 -0.080 0.000 2.483 100 C CA 0.129 59.133 59.018 -0.024 0.000 1.770 100 C CB 0.344 28.098 27.740 0.024 0.000 1.900 100 C HN 0.674 nan 8.230 nan 0.000 0.545 101 S N -1.974 113.697 115.700 -0.048 0.000 2.574 101 S HA 0.038 4.508 4.470 -0.000 0.000 0.158 101 S C -0.426 174.226 174.600 0.088 0.000 0.771 101 S CA -0.045 58.093 58.200 -0.104 0.000 1.715 101 S CB -0.207 62.705 63.200 -0.480 0.000 1.155 101 S HN 0.734 nan 8.310 nan 0.000 0.565 102 S N 2.335 118.100 115.700 0.109 0.000 2.721 102 S HA 0.644 5.114 4.470 -0.000 0.000 0.264 102 S C -0.814 173.820 174.600 0.056 0.000 1.161 102 S CA -0.645 57.621 58.200 0.111 0.000 1.113 102 S CB 1.113 64.403 63.200 0.149 0.000 1.079 102 S HN 0.336 nan 8.310 nan 0.000 0.479 103 L N 1.611 122.848 121.223 0.024 0.000 2.362 103 L HA 1.017 5.357 4.340 -0.000 0.000 0.271 103 L C -0.348 176.500 176.870 -0.036 0.000 1.002 103 L CA -1.124 53.725 54.840 0.015 0.000 0.818 103 L CB 1.857 43.934 42.059 0.029 0.000 1.298 103 L HN 0.661 nan 8.230 nan 0.000 0.420 104 A N 3.495 126.308 122.820 -0.011 0.000 2.456 104 A HA 0.672 4.992 4.320 -0.000 0.000 0.288 104 A C -0.916 176.692 177.584 0.039 0.000 1.042 104 A CA -0.335 51.692 52.037 -0.018 0.000 0.738 104 A CB 1.040 20.037 19.000 -0.006 0.000 1.266 104 A HN 0.680 nan 8.150 nan 0.000 0.407 105 I N 3.290 123.910 120.570 0.084 0.000 2.352 105 I HA 0.204 4.374 4.170 -0.000 0.000 0.290 105 I C 1.396 177.611 176.117 0.162 0.000 1.036 105 I CA -0.358 61.021 61.300 0.132 0.000 1.336 105 I CB 1.389 39.494 38.000 0.176 0.000 1.407 105 I HN 0.852 nan 8.210 nan 0.000 0.497 106 R N 4.400 124.972 120.500 0.120 0.000 2.093 106 R HA 0.058 4.398 4.340 -0.000 0.000 0.224 106 R C -0.100 176.289 176.300 0.148 0.000 1.101 106 R CA 0.960 57.129 56.100 0.114 0.000 0.979 106 R CB 0.055 30.402 30.300 0.079 0.000 0.877 106 R HN 0.527 nan 8.270 nan 0.000 0.441 107 K N -0.858 119.642 120.400 0.167 0.000 2.551 107 K HA 0.273 4.593 4.320 -0.000 0.000 0.269 107 K C -1.707 175.053 176.600 0.266 0.000 0.949 107 K CA -0.752 55.662 56.287 0.212 0.000 0.849 107 K CB 1.651 34.229 32.500 0.130 0.000 1.411 107 K HN -0.206 nan 8.250 nan 0.000 0.432 108 Y N 1.439 121.765 120.300 0.043 0.000 2.336 108 Y HA 0.382 4.932 4.550 0.000 0.000 0.335 108 Y C 0.582 176.496 175.900 0.023 0.000 1.046 108 Y CA -0.852 57.268 58.100 0.032 0.000 1.198 108 Y CB 1.034 39.501 38.460 0.012 0.000 1.182 108 Y HN 0.718 nan 8.280 nan 0.000 0.502 109 A N 7.100 129.977 122.820 0.096 0.000 2.561 109 A HA 0.103 4.423 4.320 -0.000 0.000 0.234 109 A C -1.371 176.263 177.584 0.083 0.000 1.055 109 A CA -0.915 51.161 52.037 0.065 0.000 0.756 109 A CB -0.197 18.816 19.000 0.022 0.000 0.986 109 A HN 0.658 nan 8.150 nan 0.000 0.505 110 P HA -0.028 nan 4.420 nan 0.000 0.244 110 P C -0.035 177.288 177.300 0.039 0.000 1.211 110 P CA 0.901 64.032 63.100 0.052 0.000 0.760 110 P CB 0.132 31.855 31.700 0.038 0.000 0.961 111 E N -0.293 119.928 120.200 0.035 0.000 2.496 111 E HA 0.262 4.612 4.350 -0.000 0.000 0.202 111 E C 0.290 176.905 176.600 0.025 0.000 1.021 111 E CA -0.110 56.304 56.400 0.024 0.000 1.015 111 E CB 0.012 29.720 29.700 0.015 0.000 1.102 111 E HN 0.328 nan 8.360 nan 0.000 0.452 112 I N 1.155 121.751 120.570 0.043 0.000 2.377 112 I HA 0.194 4.364 4.170 -0.000 0.000 0.293 112 I C 0.285 176.428 176.117 0.043 0.000 0.987 112 I CA -0.728 60.601 61.300 0.049 0.000 1.185 112 I CB 1.778 39.836 38.000 0.097 0.000 1.341 112 I HN -0.040 nan 8.210 nan 0.000 0.455 113 T N 4.884 119.453 114.554 0.026 0.000 2.900 113 T HA 0.033 4.383 4.350 -0.000 0.000 0.307 113 T C 1.181 175.889 174.700 0.012 0.000 1.065 113 T CA -0.545 61.563 62.100 0.014 0.000 1.105 113 T CB 0.905 69.776 68.868 0.004 0.000 0.979 113 T HN 0.488 nan 8.240 nan 0.000 0.544 114 E N 1.589 121.789 120.200 0.000 0.000 2.153 114 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 114 E C 1.469 178.061 176.600 -0.014 0.000 0.988 114 E CA 1.085 57.479 56.400 -0.010 0.000 0.811 114 E CB -0.095 29.596 29.700 -0.014 0.000 0.746 114 E HN 0.601 nan 8.360 nan 0.000 0.466 115 D N 0.608 121.002 120.400 -0.010 0.000 2.277 115 D HA -0.057 4.583 4.640 -0.000 0.000 0.208 115 D C 1.465 177.758 176.300 -0.012 0.000 0.962 115 D CA 0.467 54.460 54.000 -0.012 0.000 0.865 115 D CB 0.161 40.954 40.800 -0.011 0.000 0.939 115 D HN 0.376 nan 8.370 nan 0.000 0.510 116 E N 0.672 120.870 120.200 -0.004 0.000 2.250 116 E HA -0.005 4.345 4.350 -0.000 0.000 0.192 116 E C 1.838 178.444 176.600 0.011 0.000 0.986 116 E CA 0.273 56.672 56.400 -0.001 0.000 0.849 116 E CB 0.276 29.977 29.700 0.003 0.000 0.797 116 E HN 0.141 nan 8.360 nan 0.000 0.482 117 K N 1.151 121.561 120.400 0.018 0.000 2.097 117 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 117 K C 1.926 178.501 176.600 -0.043 0.000 1.050 117 K CA 0.986 57.280 56.287 0.012 0.000 0.938 117 K CB 0.064 32.543 32.500 -0.034 0.000 0.718 117 K HN -0.040 nan 8.250 nan 0.000 0.442 118 K N 0.603 120.979 120.400 -0.041 0.000 2.155 118 K HA -0.017 4.303 4.320 -0.000 0.000 0.203 118 K C 1.970 178.544 176.600 -0.044 0.000 1.052 118 K CA 0.865 57.124 56.287 -0.048 0.000 0.948 118 K CB -0.005 32.473 32.500 -0.037 0.000 0.728 118 K HN 0.102 nan 8.250 nan 0.000 0.448 119 I N 1.066 121.615 120.570 -0.034 0.000 2.226 119 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 119 I C 2.113 178.203 176.117 -0.045 0.000 1.100 119 I CA 1.278 62.559 61.300 -0.032 0.000 1.374 119 I CB -0.366 37.619 38.000 -0.025 0.000 1.057 119 I HN 0.091 nan 8.210 nan 0.000 0.413 120 I N 0.686 121.217 120.570 -0.065 0.000 2.142 120 I HA -0.263 3.907 4.170 -0.000 0.000 0.240 120 I C 2.019 178.040 176.117 -0.161 0.000 1.078 120 I CA 1.555 62.776 61.300 -0.132 0.000 1.343 120 I CB -0.495 37.409 38.000 -0.159 0.000 1.046 120 I HN 0.174 nan 8.210 nan 0.000 0.405 121 E N 0.853 120.971 120.200 -0.137 0.000 2.526 121 E HA -0.053 4.297 4.350 -0.000 0.000 0.198 121 E C 1.706 178.269 176.600 -0.061 0.000 1.091 121 E CA 0.362 56.698 56.400 -0.107 0.000 0.880 121 E CB -0.103 29.538 29.700 -0.098 0.000 0.873 121 E HN 0.573 nan 8.360 nan 0.000 0.527 122 G N 0.101 108.869 108.800 -0.054 0.000 3.233 122 G HA2 0.245 4.205 3.960 -0.000 0.000 0.227 122 G HA3 0.245 4.205 3.960 -0.000 0.000 0.227 122 G C 0.701 175.588 174.900 -0.021 0.000 1.175 122 G CA 0.329 45.410 45.100 -0.032 0.000 0.781 122 G HN 0.197 nan 8.290 nan 0.000 0.542 123 A N 0.015 122.823 122.820 -0.019 0.000 2.474 123 A HA 0.472 4.792 4.320 -0.000 0.000 0.249 123 A C 0.232 177.814 177.584 -0.003 0.000 0.891 123 A CA -0.428 51.606 52.037 -0.005 0.000 1.135 123 A CB -0.151 18.860 19.000 0.019 0.000 1.191 123 A HN 0.169 nan 8.150 nan 0.000 0.471 124 L N 0.337 121.560 121.223 0.000 0.000 2.436 124 L HA 0.504 4.844 4.340 -0.000 0.000 0.265 124 L C 0.555 177.389 176.870 -0.060 0.000 1.168 124 L CA -0.057 54.796 54.840 0.021 0.000 0.815 124 L CB 1.014 43.108 42.059 0.058 0.000 1.109 124 L HN 0.310 nan 8.230 nan 0.000 0.462 125 K N 0.660 120.976 120.400 -0.140 0.000 1.829 125 K HA 0.657 4.977 4.320 -0.000 0.000 0.259 125 K C -0.454 176.178 176.600 0.054 0.000 0.791 125 K CA -0.535 55.658 56.287 -0.158 0.000 0.608 125 K CB 0.171 32.442 32.500 -0.381 0.000 2.080 125 K HN 0.578 nan 8.250 nan 0.000 0.695 126 A N 0.000 122.931 122.820 0.185 0.000 2.254 126 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 126 A CA 0.000 52.263 52.037 0.376 0.000 0.836 126 A CB 0.000 19.271 19.000 0.451 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486