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 2v5q_1_D DATA FIRST_RESID 13 DATA SEQUENCE DLGKKLLEAA RAGQDDEVRI LIANGADVNA VDNTGLTPLH LAAVSGHLEI DATA SEQUENCE VEVLLKHGAD VDAADVYGFT PLHLAAMTGH LEIVEVLLKY GADVNAFDMT DATA SEQUENCE GSTPLHLAAD EGHLEIVEVL LKYGADVNA 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 13 D HA 0.000 nan 4.640 nan 0.000 0.175 13 D C 0.000 176.297 176.300 -0.006 0.000 2.045 13 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 13 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 14 L N 0.865 122.084 121.223 -0.007 0.000 2.083 14 L HA 0.140 4.480 4.340 0.000 0.000 0.209 14 L C 2.274 179.138 176.870 -0.010 0.000 1.083 14 L CA 2.422 57.256 54.840 -0.011 0.000 0.752 14 L CB -0.660 41.392 42.059 -0.012 0.000 0.899 14 L HN 0.231 nan 8.230 nan 0.000 0.433 15 G N -1.268 107.529 108.800 -0.005 0.000 2.404 15 G HA2 -0.317 3.643 3.960 0.000 0.000 0.215 15 G HA3 -0.317 3.643 3.960 0.000 0.000 0.215 15 G C 1.712 176.613 174.900 0.001 0.000 1.174 15 G CA 0.848 45.948 45.100 -0.001 0.000 0.780 15 G HN 0.373 nan 8.290 nan 0.000 0.537 16 K N 0.555 120.956 120.400 0.001 0.000 2.032 16 K HA -0.107 4.213 4.320 0.000 0.000 0.209 16 K C 2.503 179.103 176.600 -0.000 0.000 1.048 16 K CA 1.517 57.805 56.287 0.002 0.000 0.927 16 K CB -0.204 32.297 32.500 0.001 0.000 0.712 16 K HN 0.201 nan 8.250 nan 0.000 0.441 17 K N 0.397 120.794 120.400 -0.005 0.000 2.044 17 K HA -0.202 4.118 4.320 0.000 0.000 0.210 17 K C 2.132 178.724 176.600 -0.013 0.000 1.049 17 K CA 1.566 57.846 56.287 -0.010 0.000 0.927 17 K CB -0.297 32.195 32.500 -0.014 0.000 0.713 17 K HN 0.122 nan 8.250 nan 0.000 0.443 18 L N 1.542 122.757 121.223 -0.014 0.000 2.046 18 L HA -0.147 4.193 4.340 0.000 0.000 0.208 18 L C 1.916 178.783 176.870 -0.005 0.000 1.077 18 L CA 1.478 56.308 54.840 -0.018 0.000 0.747 18 L CB -0.476 41.571 42.059 -0.021 0.000 0.896 18 L HN 0.144 nan 8.230 nan 0.000 0.432 19 L N -0.620 120.607 121.223 0.006 0.000 2.013 19 L HA -0.272 4.068 4.340 0.000 0.000 0.212 19 L C 2.533 179.414 176.870 0.019 0.000 1.073 19 L CA 1.852 56.704 54.840 0.020 0.000 0.753 19 L CB -0.556 41.517 42.059 0.024 0.000 0.890 19 L HN 0.336 nan 8.230 nan 0.000 0.432 20 E N -0.461 119.745 120.200 0.009 0.000 2.106 20 E HA -0.178 4.172 4.350 0.000 0.000 0.192 20 E C 2.277 178.873 176.600 -0.006 0.000 0.984 20 E CA 0.998 57.401 56.400 0.006 0.000 0.806 20 E CB -0.143 29.558 29.700 0.002 0.000 0.750 20 E HN 0.499 nan 8.360 nan 0.000 0.458 21 A N 1.161 123.970 122.820 -0.019 0.000 1.930 21 A HA -0.068 4.252 4.320 0.000 0.000 0.217 21 A C 2.323 179.874 177.584 -0.055 0.000 1.175 21 A CA 1.546 53.558 52.037 -0.042 0.000 0.627 21 A CB -0.499 18.475 19.000 -0.044 0.000 0.815 21 A HN 0.293 nan 8.150 nan 0.000 0.443 22 A N -0.428 122.378 122.820 -0.023 0.000 1.929 22 A HA -0.092 4.228 4.320 0.000 0.000 0.216 22 A C 2.243 179.862 177.584 0.057 0.000 1.176 22 A CA 1.488 53.524 52.037 -0.001 0.000 0.628 22 A CB -0.448 18.564 19.000 0.020 0.000 0.816 22 A HN 0.537 nan 8.150 nan 0.000 0.444 23 R N -0.232 120.305 120.500 0.062 0.000 2.066 23 R HA -0.068 4.273 4.340 0.000 0.000 0.232 23 R C 2.188 178.564 176.300 0.126 0.000 1.131 23 R CA 1.387 57.555 56.100 0.114 0.000 0.955 23 R CB -0.388 29.956 30.300 0.073 0.000 0.851 23 R HN 0.400 nan 8.270 nan 0.000 0.432 24 A N -0.098 122.727 122.820 0.008 0.000 2.121 24 A HA 0.066 4.386 4.320 0.000 0.000 0.218 24 A C 1.427 178.873 177.584 -0.229 0.000 1.154 24 A CA 1.183 53.196 52.037 -0.039 0.000 0.679 24 A CB -0.526 18.446 19.000 -0.047 0.000 0.795 24 A HN 0.665 nan 8.150 nan 0.000 0.458 25 G N -1.261 107.223 108.800 -0.527 0.000 2.160 25 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 25 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 25 G C -0.071 174.551 174.900 -0.464 0.000 1.022 25 G CA 0.325 44.751 45.100 -1.124 0.000 0.741 25 G HN 0.629 nan 8.290 nan 0.000 0.508 26 Q N 0.782 120.427 119.800 -0.258 0.000 2.490 26 Q HA 0.304 4.644 4.340 0.000 0.000 0.226 26 Q C 1.539 177.468 176.000 -0.119 0.000 1.132 26 Q CA 0.035 55.748 55.803 -0.150 0.000 0.928 26 Q CB 0.636 29.313 28.738 -0.101 0.000 1.299 26 Q HN 0.589 nan 8.270 nan 0.000 0.528 27 D N 1.893 122.227 120.400 -0.110 0.000 2.117 27 D HA -0.229 4.411 4.640 0.000 0.000 0.197 27 D C 0.353 176.618 176.300 -0.059 0.000 0.987 27 D CA 1.359 55.311 54.000 -0.080 0.000 0.829 27 D CB 0.209 40.971 40.800 -0.064 0.000 0.961 27 D HN 0.335 nan 8.370 nan 0.000 0.460 28 D N 0.467 120.836 120.400 -0.052 0.000 2.117 28 D HA -0.141 4.499 4.640 0.000 0.000 0.198 28 D C 1.956 178.229 176.300 -0.046 0.000 0.982 28 D CA 1.134 55.110 54.000 -0.041 0.000 0.828 28 D CB -0.419 40.361 40.800 -0.033 0.000 0.967 28 D HN 0.255 nan 8.370 nan 0.000 0.464 29 E N 0.731 120.901 120.200 -0.051 0.000 2.118 29 E HA -0.127 4.223 4.350 0.000 0.000 0.195 29 E C 1.983 178.549 176.600 -0.056 0.000 0.992 29 E CA 0.600 56.971 56.400 -0.049 0.000 0.804 29 E CB -0.283 29.388 29.700 -0.048 0.000 0.741 29 E HN 0.051 nan 8.360 nan 0.000 0.458 30 V N 0.679 120.554 119.914 -0.065 0.000 2.255 30 V HA -0.278 3.842 4.120 0.000 0.000 0.247 30 V C 2.488 178.525 176.094 -0.096 0.000 1.051 30 V CA 2.320 64.575 62.300 -0.074 0.000 1.018 30 V CB -0.479 31.300 31.823 -0.072 0.000 0.641 30 V HN 0.261 nan 8.190 nan 0.000 0.445 31 R N -0.549 119.900 120.500 -0.086 0.000 2.091 31 R HA -0.129 4.211 4.340 0.000 0.000 0.238 31 R C 2.212 178.456 176.300 -0.093 0.000 1.136 31 R CA 1.762 57.803 56.100 -0.098 0.000 0.959 31 R CB -0.412 29.858 30.300 -0.050 0.000 0.856 31 R HN 0.469 nan 8.270 nan 0.000 0.437 32 I N 0.513 121.043 120.570 -0.066 0.000 2.252 32 I HA -0.263 3.907 4.170 0.000 0.000 0.245 32 I C 2.098 178.180 176.117 -0.058 0.000 1.102 32 I CA 1.112 62.381 61.300 -0.052 0.000 1.385 32 I CB -0.143 37.834 38.000 -0.038 0.000 1.064 32 I HN 0.136 nan 8.210 nan 0.000 0.414 33 L N 0.271 121.455 121.223 -0.065 0.000 2.056 33 L HA -0.192 4.148 4.340 0.000 0.000 0.207 33 L C 2.476 179.298 176.870 -0.079 0.000 1.078 33 L CA 1.400 56.203 54.840 -0.061 0.000 0.749 33 L CB -0.375 41.652 42.059 -0.054 0.000 0.901 33 L HN 0.196 nan 8.230 nan 0.000 0.433 34 I N -0.190 120.304 120.570 -0.126 0.000 2.252 34 I HA -0.263 3.907 4.170 0.000 0.000 0.245 34 I C 2.718 178.752 176.117 -0.138 0.000 1.102 34 I CA 1.130 62.323 61.300 -0.180 0.000 1.385 34 I CB -0.437 37.336 38.000 -0.379 0.000 1.064 34 I HN 0.194 nan 8.210 nan 0.000 0.414 35 A N 0.625 123.376 122.820 -0.115 0.000 2.015 35 A HA -0.159 4.161 4.320 0.000 0.000 0.219 35 A C 1.837 179.400 177.584 -0.035 0.000 1.163 35 A CA 1.479 53.482 52.037 -0.057 0.000 0.646 35 A CB -0.528 18.448 19.000 -0.039 0.000 0.806 35 A HN 0.388 nan 8.150 nan 0.000 0.448 36 N N -0.640 118.036 118.700 -0.041 0.000 2.521 36 N HA 0.110 4.850 4.740 0.000 0.000 0.188 36 N C 1.118 176.614 175.510 -0.023 0.000 1.146 36 N CA 1.096 54.130 53.050 -0.028 0.000 0.893 36 N CB 0.166 38.637 38.487 -0.028 0.000 0.975 36 N HN 0.655 nan 8.380 nan 0.000 0.451 37 G N -0.674 108.109 108.800 -0.028 0.000 2.141 37 G HA2 -0.233 3.727 3.960 0.000 0.000 0.231 37 G HA3 -0.233 3.727 3.960 0.000 0.000 0.231 37 G C 0.248 175.135 174.900 -0.021 0.000 0.984 37 G CA 0.093 45.182 45.100 -0.019 0.000 0.660 37 G HN 0.582 nan 8.290 nan 0.000 0.525 38 A N 0.099 122.899 122.820 -0.033 0.000 2.540 38 A HA 0.448 4.768 4.320 0.000 0.000 0.239 38 A C 0.549 178.119 177.584 -0.024 0.000 1.061 38 A CA 0.803 52.823 52.037 -0.029 0.000 0.758 38 A CB 0.260 19.238 19.000 -0.038 0.000 0.991 38 A HN 0.631 nan 8.150 nan 0.000 0.502 39 D N 2.186 122.580 120.400 -0.011 0.000 2.342 39 D HA 0.163 4.803 4.640 0.000 0.000 0.260 39 D C 1.434 177.734 176.300 -0.001 0.000 1.278 39 D CA 0.503 54.502 54.000 -0.001 0.000 0.910 39 D CB 0.538 41.342 40.800 0.006 0.000 1.079 39 D HN 0.436 nan 8.370 nan 0.000 0.496 40 V N 2.061 121.975 119.914 -0.001 0.000 2.720 40 V HA -0.133 3.987 4.120 0.000 0.000 0.256 40 V C 1.011 177.115 176.094 0.017 0.000 1.082 40 V CA 1.197 63.498 62.300 0.002 0.000 1.101 40 V CB -0.449 31.379 31.823 0.008 0.000 0.693 40 V HN 0.447 nan 8.190 nan 0.000 0.479 41 N N 1.438 120.152 118.700 0.024 0.000 2.295 41 N HA 0.424 5.164 4.740 0.000 0.000 0.221 41 N C 0.635 176.169 175.510 0.039 0.000 1.129 41 N CA 0.672 53.744 53.050 0.037 0.000 0.836 41 N CB 0.608 39.116 38.487 0.035 0.000 1.040 41 N HN 0.679 nan 8.380 nan 0.000 0.494 42 A N 0.808 123.646 122.820 0.031 0.000 2.520 42 A HA 0.304 4.624 4.320 0.000 0.000 0.235 42 A C 0.613 178.221 177.584 0.041 0.000 1.065 42 A CA -0.105 51.949 52.037 0.028 0.000 0.764 42 A CB 0.275 19.286 19.000 0.019 0.000 1.002 42 A HN 0.096 nan 8.150 nan 0.000 0.502 43 V N 0.676 120.608 119.914 0.031 0.000 2.680 43 V HA 0.666 4.787 4.120 0.000 0.000 0.309 43 V C -0.355 175.747 176.094 0.013 0.000 1.052 43 V CA -0.839 61.477 62.300 0.028 0.000 0.908 43 V CB 1.670 33.506 31.823 0.021 0.000 1.001 43 V HN 0.984 nan 8.190 nan 0.000 0.431 44 D N 2.185 122.590 120.400 0.008 0.000 2.506 44 D HA 0.122 4.762 4.640 0.000 0.000 0.272 44 D C 1.012 177.306 176.300 -0.010 0.000 1.214 44 D CA -0.190 53.812 54.000 0.003 0.000 1.067 44 D CB 0.619 41.425 40.800 0.010 0.000 1.117 44 D HN 0.761 nan 8.370 nan 0.000 0.578 45 N N -2.030 116.664 118.700 -0.009 0.000 2.573 45 N HA -0.154 4.586 4.740 0.000 0.000 0.187 45 N C 0.508 175.997 175.510 -0.035 0.000 1.107 45 N CA 0.879 53.918 53.050 -0.018 0.000 0.918 45 N CB -0.327 38.152 38.487 -0.012 0.000 0.966 45 N HN 0.490 nan 8.380 nan 0.000 0.448 46 T N -4.973 109.559 114.554 -0.037 0.000 3.200 46 T HA 0.457 4.807 4.350 0.000 0.000 0.284 46 T C 1.086 175.733 174.700 -0.088 0.000 1.009 46 T CA 0.006 62.064 62.100 -0.070 0.000 0.907 46 T CB 0.446 69.286 68.868 -0.047 0.000 1.120 46 T HN 0.286 nan 8.240 nan 0.000 0.534 47 G N 1.546 110.303 108.800 -0.072 0.000 2.143 47 G HA2 -0.205 3.755 3.960 0.000 0.000 0.249 47 G HA3 -0.205 3.755 3.960 0.000 0.000 0.249 47 G C -0.110 174.700 174.900 -0.150 0.000 0.981 47 G CA -0.017 45.034 45.100 -0.082 0.000 0.665 47 G HN 0.650 nan 8.290 nan 0.000 0.528 48 L N 1.787 122.926 121.223 -0.140 0.000 2.380 48 L HA 0.549 4.889 4.340 0.000 0.000 0.273 48 L C 1.377 178.262 176.870 0.025 0.000 1.138 48 L CA 0.200 54.925 54.840 -0.192 0.000 0.832 48 L CB 1.083 43.104 42.059 -0.062 0.000 1.124 48 L HN 0.407 nan 8.230 nan 0.000 0.454 49 T N -0.670 114.043 114.554 0.265 0.000 2.936 49 T HA 0.398 4.749 4.350 0.000 0.000 0.282 49 T C -2.047 172.763 174.700 0.184 0.000 1.003 49 T CA -2.050 60.196 62.100 0.243 0.000 1.005 49 T CB 1.771 70.804 68.868 0.276 0.000 1.097 49 T HN 0.251 nan 8.240 nan 0.000 0.532 50 P HA -0.076 nan 4.420 nan 0.000 0.216 50 P C 1.656 178.993 177.300 0.062 0.000 1.153 50 P CA 0.424 63.563 63.100 0.066 0.000 0.858 50 P CB -0.047 31.670 31.700 0.028 0.000 0.789 51 L N -1.232 120.012 121.223 0.035 0.000 2.012 51 L HA -0.211 4.129 4.340 0.000 0.000 0.210 51 L C 2.235 179.090 176.870 -0.026 0.000 1.073 51 L CA 2.034 56.857 54.840 -0.027 0.000 0.748 51 L CB -1.417 40.589 42.059 -0.089 0.000 0.891 51 L HN 0.037 nan 8.230 nan 0.000 0.431 52 H N -1.092 117.999 119.070 0.036 0.000 2.289 52 H HA -0.218 4.338 4.556 0.000 0.000 0.294 52 H C 2.164 177.512 175.328 0.033 0.000 1.095 52 H CA 2.474 58.553 56.048 0.050 0.000 1.256 52 H CB -0.311 29.499 29.762 0.080 0.000 1.359 52 H HN 0.286 nan 8.280 nan 0.000 0.487 53 L N -0.526 120.802 121.223 0.176 0.000 2.156 53 L HA -0.071 4.269 4.340 0.000 0.000 0.208 53 L C 2.696 179.617 176.870 0.085 0.000 1.095 53 L CA 0.676 55.585 54.840 0.115 0.000 0.770 53 L CB -0.341 41.781 42.059 0.105 0.000 0.914 53 L HN 0.341 nan 8.230 nan 0.000 0.439 54 A N 0.077 122.944 122.820 0.079 0.000 1.897 54 A HA -0.071 4.249 4.320 0.000 0.000 0.215 54 A C 2.538 180.093 177.584 -0.048 0.000 1.181 54 A CA 1.464 53.546 52.037 0.074 0.000 0.620 54 A CB -0.605 18.432 19.000 0.062 0.000 0.821 54 A HN 0.351 nan 8.150 nan 0.000 0.443 55 A N -0.704 122.095 122.820 -0.036 0.000 1.858 55 A HA -0.066 4.254 4.320 0.000 0.000 0.216 55 A C 2.261 179.814 177.584 -0.052 0.000 1.190 55 A CA 1.783 53.784 52.037 -0.060 0.000 0.617 55 A CB -1.209 17.767 19.000 -0.041 0.000 0.827 55 A HN 0.725 nan 8.150 nan 0.000 0.443 56 V N 0.177 120.087 119.914 -0.006 0.000 2.720 56 V HA -0.134 3.986 4.120 0.000 0.000 0.256 56 V C 2.084 178.166 176.094 -0.020 0.000 1.082 56 V CA 2.392 64.702 62.300 0.017 0.000 1.101 56 V CB -0.268 31.565 31.823 0.017 0.000 0.693 56 V HN 0.542 nan 8.190 nan 0.000 0.479 57 S N -0.427 115.167 115.700 -0.176 0.000 2.535 57 S HA 0.318 4.788 4.470 0.000 0.000 0.214 57 S C 1.361 175.508 174.600 -0.754 0.000 0.980 57 S CA 0.585 58.562 58.200 -0.372 0.000 0.907 57 S CB 0.731 63.693 63.200 -0.397 0.000 0.790 57 S HN 1.043 nan 8.310 nan 0.000 0.510 58 G N 2.371 110.642 108.800 -0.882 0.000 2.160 58 G HA2 -0.212 3.748 3.960 0.000 0.000 0.244 58 G HA3 -0.212 3.748 3.960 0.000 0.000 0.244 58 G C -0.330 174.200 174.900 -0.617 0.000 1.022 58 G CA -0.308 44.041 45.100 -1.251 0.000 0.741 58 G HN 0.581 nan 8.290 nan 0.000 0.508 59 H N 0.022 118.944 119.070 -0.246 0.000 2.882 59 H HA 0.330 4.886 4.556 0.000 0.000 0.258 59 H C 1.544 176.800 175.328 -0.119 0.000 1.579 59 H CA -0.081 55.880 56.048 -0.144 0.000 1.340 59 H CB 0.804 30.508 29.762 -0.097 0.000 1.645 59 H HN 0.275 nan 8.280 nan 0.000 0.541 60 L N 2.515 123.727 121.223 -0.019 0.000 2.017 60 L HA -0.142 4.198 4.340 0.000 0.000 0.208 60 L C 2.279 179.140 176.870 -0.015 0.000 1.073 60 L CA 1.862 56.682 54.840 -0.033 0.000 0.745 60 L CB -0.255 41.785 42.059 -0.033 0.000 0.894 60 L HN 0.498 nan 8.230 nan 0.000 0.432 61 E N -0.590 119.609 120.200 -0.002 0.000 2.160 61 E HA -0.243 4.107 4.350 0.000 0.000 0.195 61 E C 2.136 178.728 176.600 -0.013 0.000 0.991 61 E CA 1.688 58.084 56.400 -0.006 0.000 0.810 61 E CB -0.192 29.504 29.700 -0.006 0.000 0.742 61 E HN 0.677 nan 8.360 nan 0.000 0.466 62 I N -0.436 120.129 120.570 -0.007 0.000 2.406 62 I HA -0.186 3.985 4.170 0.000 0.000 0.249 62 I C 2.156 178.257 176.117 -0.028 0.000 1.122 62 I CA 0.270 61.561 61.300 -0.015 0.000 1.431 62 I CB 0.015 38.012 38.000 -0.004 0.000 1.087 62 I HN 0.046 nan 8.210 nan 0.000 0.424 63 V N 1.022 120.915 119.914 -0.035 0.000 2.287 63 V HA -0.330 3.790 4.120 0.000 0.000 0.248 63 V C 2.502 178.521 176.094 -0.125 0.000 1.053 63 V CA 2.341 64.597 62.300 -0.073 0.000 1.027 63 V CB -0.603 31.176 31.823 -0.073 0.000 0.646 63 V HN 0.440 nan 8.190 nan 0.000 0.447 64 E N -0.051 120.083 120.200 -0.109 0.000 2.051 64 E HA -0.184 4.167 4.350 0.000 0.000 0.192 64 E C 2.117 178.635 176.600 -0.136 0.000 0.991 64 E CA 1.573 57.879 56.400 -0.155 0.000 0.799 64 E CB -0.283 29.383 29.700 -0.057 0.000 0.748 64 E HN 0.311 nan 8.360 nan 0.000 0.449 65 V N 0.607 120.498 119.914 -0.039 0.000 2.287 65 V HA -0.297 3.823 4.120 0.000 0.000 0.248 65 V C 2.401 178.563 176.094 0.113 0.000 1.053 65 V CA 1.937 64.275 62.300 0.062 0.000 1.027 65 V CB -0.460 31.391 31.823 0.046 0.000 0.646 65 V HN 0.333 nan 8.190 nan 0.000 0.447 66 L N -1.033 120.189 121.223 -0.001 0.000 1.994 66 L HA -0.214 4.126 4.340 0.000 0.000 0.208 66 L C 2.400 179.241 176.870 -0.048 0.000 1.071 66 L CA 1.648 56.482 54.840 -0.010 0.000 0.745 66 L CB -0.580 41.454 42.059 -0.042 0.000 0.892 66 L HN 0.281 nan 8.230 nan 0.000 0.431 67 L N -0.429 120.675 121.223 -0.198 0.000 2.012 67 L HA -0.268 4.072 4.340 0.000 0.000 0.210 67 L C 2.648 179.334 176.870 -0.308 0.000 1.073 67 L CA 1.493 56.116 54.840 -0.360 0.000 0.748 67 L CB -0.541 41.025 42.059 -0.821 0.000 0.891 67 L HN 0.213 nan 8.230 nan 0.000 0.431 68 K N -0.747 119.474 120.400 -0.298 0.000 2.211 68 K HA -0.181 4.139 4.320 0.000 0.000 0.204 68 K C 1.344 177.799 176.600 -0.241 0.000 1.047 68 K CA 1.321 57.489 56.287 -0.198 0.000 0.935 68 K CB -0.159 32.216 32.500 -0.208 0.000 0.728 68 K HN 0.441 nan 8.250 nan 0.000 0.452 69 H N -1.274 117.761 119.070 -0.058 0.000 2.519 69 H HA 0.160 4.716 4.556 0.000 0.000 0.289 69 H C 0.664 175.978 175.328 -0.024 0.000 1.040 69 H CA 0.445 56.475 56.048 -0.030 0.000 1.165 69 H CB 0.740 30.483 29.762 -0.032 0.000 1.462 69 H HN 0.376 nan 8.280 nan 0.000 0.555 70 G N 0.240 109.062 108.800 0.038 0.000 2.137 70 G HA2 -0.244 3.716 3.960 0.000 0.000 0.237 70 G HA3 -0.244 3.716 3.960 0.000 0.000 0.237 70 G C 0.440 175.355 174.900 0.024 0.000 1.002 70 G CA -0.023 45.096 45.100 0.032 0.000 0.702 70 G HN 0.677 nan 8.290 nan 0.000 0.515 71 A N -0.089 122.733 122.820 0.005 0.000 2.498 71 A HA 0.459 4.779 4.320 0.000 0.000 0.239 71 A C 0.602 178.182 177.584 -0.006 0.000 1.068 71 A CA 0.648 52.683 52.037 -0.004 0.000 0.766 71 A CB 0.327 19.311 19.000 -0.026 0.000 1.003 71 A HN 0.560 nan 8.150 nan 0.000 0.497 72 D N 2.373 122.777 120.400 0.006 0.000 2.342 72 D HA 0.083 4.723 4.640 0.000 0.000 0.260 72 D C 1.056 177.349 176.300 -0.011 0.000 1.278 72 D CA 0.245 54.253 54.000 0.012 0.000 0.910 72 D CB 0.872 41.691 40.800 0.032 0.000 1.079 72 D HN 0.184 nan 8.370 nan 0.000 0.496 73 V N 3.886 123.795 119.914 -0.008 0.000 2.490 73 V HA -0.152 3.968 4.120 0.000 0.000 0.250 73 V C 0.867 176.939 176.094 -0.036 0.000 1.061 73 V CA 1.710 63.994 62.300 -0.028 0.000 1.064 73 V CB 0.001 31.829 31.823 0.008 0.000 0.670 73 V HN 0.535 nan 8.190 nan 0.000 0.461 74 D N 0.249 120.649 120.400 0.000 0.000 2.424 74 D HA 0.304 4.944 4.640 0.000 0.000 0.220 74 D C 0.588 176.928 176.300 0.067 0.000 1.150 74 D CA 0.540 54.555 54.000 0.024 0.000 0.831 74 D CB 0.390 41.209 40.800 0.033 0.000 0.981 74 D HN 0.489 nan 8.370 nan 0.000 0.500 75 A N 0.956 123.814 122.820 0.063 0.000 2.546 75 A HA 0.431 4.751 4.320 0.000 0.000 0.243 75 A C 0.465 178.219 177.584 0.283 0.000 1.063 75 A CA 0.067 52.194 52.037 0.149 0.000 0.757 75 A CB 0.286 19.386 19.000 0.167 0.000 0.991 75 A HN 0.199 nan 8.150 nan 0.000 0.503 76 A N 3.252 126.226 122.820 0.257 0.000 2.330 76 A HA 0.631 4.951 4.320 0.000 0.000 0.327 76 A C 0.082 177.757 177.584 0.152 0.000 1.155 76 A CA -0.403 51.795 52.037 0.268 0.000 0.803 76 A CB 0.507 19.607 19.000 0.166 0.000 1.208 76 A HN 0.972 nan 8.150 nan 0.000 0.477 77 D N 1.112 121.557 120.400 0.074 0.000 2.425 77 D HA 0.078 4.718 4.640 0.000 0.000 0.274 77 D C 1.115 177.358 176.300 -0.094 0.000 1.242 77 D CA -0.131 53.816 54.000 -0.089 0.000 1.060 77 D CB -0.011 40.691 40.800 -0.164 0.000 1.112 77 D HN 0.235 nan 8.370 nan 0.000 0.561 78 V N -0.744 119.064 119.914 -0.176 0.000 2.720 78 V HA -0.220 3.900 4.120 0.000 0.000 0.256 78 V C 1.284 177.123 176.094 -0.425 0.000 1.082 78 V CA 1.486 63.601 62.300 -0.308 0.000 1.101 78 V CB -0.913 30.666 31.823 -0.406 0.000 0.693 78 V HN 0.504 nan 8.190 nan 0.000 0.479 79 Y N -0.045 120.090 120.300 -0.276 0.000 2.500 79 Y HA 0.397 4.947 4.550 0.000 0.000 0.270 79 Y C 1.897 177.449 175.900 -0.579 0.000 1.134 79 Y CA 0.568 58.353 58.100 -0.524 0.000 1.293 79 Y CB 0.243 38.101 38.460 -1.003 0.000 1.063 79 Y HN 0.315 nan 8.280 nan 0.000 0.534 80 G N -0.262 108.394 108.800 -0.241 0.000 2.141 80 G HA2 -0.285 3.675 3.960 0.000 0.000 0.242 80 G HA3 -0.285 3.675 3.960 0.000 0.000 0.242 80 G C -0.220 174.616 174.900 -0.106 0.000 0.982 80 G CA -0.481 44.536 45.100 -0.137 0.000 0.662 80 G HN 0.123 nan 8.290 nan 0.000 0.527 81 F N 2.586 122.569 119.950 0.054 0.000 2.504 81 F HA 0.471 4.998 4.527 -0.000 0.000 0.369 81 F C 1.588 177.637 175.800 0.415 0.000 1.082 81 F CA -0.062 57.996 58.000 0.097 0.000 1.216 81 F CB 0.501 39.592 39.000 0.151 0.000 1.108 81 F HN 0.220 nan 8.300 nan 0.000 0.554 82 T N 1.120 116.148 114.554 0.791 0.000 2.847 82 T HA 0.290 4.640 4.350 0.000 0.000 0.279 82 T C -1.942 172.882 174.700 0.207 0.000 0.984 82 T CA -1.915 60.433 62.100 0.412 0.000 0.988 82 T CB 1.493 70.488 68.868 0.212 0.000 1.040 82 T HN 0.242 nan 8.240 nan 0.000 0.528 83 P HA -0.061 nan 4.420 nan 0.000 0.218 83 P C 1.612 178.883 177.300 -0.049 0.000 1.148 83 P CA 0.291 63.290 63.100 -0.169 0.000 0.822 83 P CB -0.055 31.476 31.700 -0.282 0.000 0.784 84 L N -1.063 120.118 121.223 -0.070 0.000 2.046 84 L HA -0.190 4.150 4.340 0.000 0.000 0.208 84 L C 2.130 178.948 176.870 -0.088 0.000 1.077 84 L CA 2.020 56.794 54.840 -0.109 0.000 0.747 84 L CB -1.424 40.531 42.059 -0.175 0.000 0.896 84 L HN 0.047 nan 8.230 nan 0.000 0.432 85 H N -1.124 117.963 119.070 0.029 0.000 2.319 85 H HA -0.152 4.404 4.556 -0.000 0.000 0.299 85 H C 2.178 177.452 175.328 -0.090 0.000 1.092 85 H CA 2.182 58.251 56.048 0.035 0.000 1.302 85 H CB -0.150 29.741 29.762 0.214 0.000 1.373 85 H HN 0.296 nan 8.280 nan 0.000 0.497 86 L N -0.438 120.809 121.223 0.040 0.000 2.156 86 L HA -0.062 4.279 4.340 0.000 0.000 0.208 86 L C 2.660 179.504 176.870 -0.042 0.000 1.095 86 L CA 0.677 55.471 54.840 -0.076 0.000 0.770 86 L CB -0.366 41.693 42.059 -0.001 0.000 0.914 86 L HN 0.340 nan 8.230 nan 0.000 0.439 87 A N 0.078 122.887 122.820 -0.018 0.000 1.929 87 A HA -0.015 4.305 4.320 0.000 0.000 0.216 87 A C 2.521 180.064 177.584 -0.069 0.000 1.176 87 A CA 1.358 53.391 52.037 -0.006 0.000 0.628 87 A CB -0.447 18.544 19.000 -0.015 0.000 0.816 87 A HN 0.350 nan 8.150 nan 0.000 0.444 88 A N 0.642 123.425 122.820 -0.062 0.000 1.898 88 A HA -0.087 4.233 4.320 0.000 0.000 0.216 88 A C 2.299 179.872 177.584 -0.018 0.000 1.181 88 A CA 1.846 53.850 52.037 -0.056 0.000 0.620 88 A CB -0.682 18.297 19.000 -0.034 0.000 0.819 88 A HN 0.789 nan 8.150 nan 0.000 0.442 89 M N -0.432 119.161 119.600 -0.011 0.000 2.319 89 M HA -0.053 4.427 4.480 0.000 0.000 0.265 89 M C 1.651 177.995 176.300 0.073 0.000 1.068 89 M CA 2.102 57.428 55.300 0.045 0.000 1.118 89 M CB -0.963 31.599 32.600 -0.065 0.000 1.395 89 M HN 0.324 nan 8.290 nan 0.000 0.435 90 T N -3.324 111.153 114.554 -0.127 0.000 3.081 90 T HA 0.471 4.821 4.350 0.000 0.000 0.250 90 T C 1.467 175.706 174.700 -0.768 0.000 1.100 90 T CA 0.358 62.290 62.100 -0.280 0.000 1.038 90 T CB 0.045 68.780 68.868 -0.221 0.000 0.962 90 T HN 0.784 nan 8.240 nan 0.000 0.516 91 G N 1.816 110.068 108.800 -0.914 0.000 2.136 91 G HA2 -0.212 3.748 3.960 0.000 0.000 0.242 91 G HA3 -0.212 3.748 3.960 0.000 0.000 0.242 91 G C -0.156 174.384 174.900 -0.601 0.000 0.989 91 G CA -0.126 44.314 45.100 -1.099 0.000 0.682 91 G HN 0.690 nan 8.290 nan 0.000 0.522 92 H N 0.270 119.190 119.070 -0.251 0.000 3.014 92 H HA 0.305 4.861 4.556 0.001 0.000 0.266 92 H C 1.612 176.864 175.328 -0.128 0.000 1.455 92 H CA 0.181 56.131 56.048 -0.162 0.000 1.402 92 H CB 0.867 30.545 29.762 -0.141 0.000 1.626 92 H HN 0.283 nan 8.280 nan 0.000 0.520 93 L N 3.170 124.380 121.223 -0.021 0.000 2.012 93 L HA -0.177 4.163 4.340 0.000 0.000 0.210 93 L C 1.748 178.610 176.870 -0.015 0.000 1.073 93 L CA 1.838 56.660 54.840 -0.029 0.000 0.748 93 L CB -0.009 42.036 42.059 -0.023 0.000 0.891 93 L HN 0.352 nan 8.230 nan 0.000 0.431 94 E N -0.177 120.024 120.200 0.002 0.000 2.110 94 E HA -0.192 4.158 4.350 0.000 0.000 0.193 94 E C 2.165 178.756 176.600 -0.016 0.000 0.988 94 E CA 1.856 58.255 56.400 -0.002 0.000 0.804 94 E CB -0.312 29.390 29.700 0.003 0.000 0.745 94 E HN 0.585 nan 8.360 nan 0.000 0.458 95 I N -0.127 120.432 120.570 -0.018 0.000 2.252 95 I HA -0.230 3.940 4.170 0.000 0.000 0.245 95 I C 2.066 178.148 176.117 -0.058 0.000 1.102 95 I CA 0.577 61.855 61.300 -0.037 0.000 1.385 95 I CB -0.204 37.771 38.000 -0.041 0.000 1.064 95 I HN 0.002 nan 8.210 nan 0.000 0.414 96 V N 1.225 121.100 119.914 -0.065 0.000 2.324 96 V HA -0.308 3.812 4.120 0.000 0.000 0.250 96 V C 2.409 178.396 176.094 -0.179 0.000 1.060 96 V CA 2.088 64.320 62.300 -0.113 0.000 1.042 96 V CB -0.741 31.020 31.823 -0.102 0.000 0.650 96 V HN 0.486 nan 8.190 nan 0.000 0.450 97 E N -0.319 119.794 120.200 -0.144 0.000 2.031 97 E HA -0.186 4.164 4.350 0.000 0.000 0.193 97 E C 2.295 178.811 176.600 -0.141 0.000 0.994 97 E CA 1.516 57.806 56.400 -0.184 0.000 0.800 97 E CB -0.426 29.248 29.700 -0.042 0.000 0.752 97 E HN 0.448 nan 8.360 nan 0.000 0.447 98 V N 2.069 121.959 119.914 -0.040 0.000 2.231 98 V HA -0.296 3.824 4.120 0.000 0.000 0.248 98 V C 2.489 178.633 176.094 0.085 0.000 1.054 98 V CA 1.788 64.121 62.300 0.056 0.000 1.015 98 V CB -0.568 31.276 31.823 0.036 0.000 0.638 98 V HN 0.252 nan 8.190 nan 0.000 0.444 99 L N -0.926 120.286 121.223 -0.018 0.000 2.043 99 L HA -0.265 4.075 4.340 0.000 0.000 0.212 99 L C 2.417 179.254 176.870 -0.056 0.000 1.075 99 L CA 1.678 56.499 54.840 -0.031 0.000 0.752 99 L CB -0.633 41.374 42.059 -0.087 0.000 0.891 99 L HN 0.323 nan 8.230 nan 0.000 0.432 100 L N -0.492 120.609 121.223 -0.203 0.000 2.017 100 L HA -0.237 4.103 4.340 0.000 0.000 0.208 100 L C 2.644 179.416 176.870 -0.163 0.000 1.073 100 L CA 1.430 56.068 54.840 -0.337 0.000 0.745 100 L CB -0.499 40.992 42.059 -0.948 0.000 0.894 100 L HN 0.198 nan 8.230 nan 0.000 0.432 101 K N -0.654 119.684 120.400 -0.104 0.000 2.152 101 K HA -0.179 4.141 4.320 0.000 0.000 0.206 101 K C 1.025 177.506 176.600 -0.198 0.000 1.048 101 K CA 1.381 57.627 56.287 -0.068 0.000 0.933 101 K CB -0.116 32.343 32.500 -0.068 0.000 0.721 101 K HN 0.257 nan 8.250 nan 0.000 0.447 102 Y N 0.221 120.496 120.300 -0.042 0.000 2.645 102 Y HA 0.173 4.723 4.550 0.000 0.000 0.307 102 Y C 1.054 176.935 175.900 -0.032 0.000 1.151 102 Y CA 0.045 58.126 58.100 -0.031 0.000 1.291 102 Y CB 0.465 38.904 38.460 -0.036 0.000 1.135 102 Y HN 0.197 nan 8.280 nan 0.000 0.523 103 G N 0.150 108.974 108.800 0.039 0.000 2.176 103 G HA2 -0.239 3.721 3.960 0.000 0.000 0.252 103 G HA3 -0.239 3.721 3.960 0.000 0.000 0.252 103 G C 0.403 175.310 174.900 0.011 0.000 1.024 103 G CA -0.020 45.093 45.100 0.023 0.000 0.755 103 G HN 0.687 nan 8.290 nan 0.000 0.507 104 A N -0.067 122.748 122.820 -0.009 0.000 2.511 104 A HA 0.446 4.766 4.320 0.000 0.000 0.242 104 A C 0.635 178.185 177.584 -0.056 0.000 1.069 104 A CA 0.670 52.682 52.037 -0.042 0.000 0.763 104 A CB 0.334 19.287 19.000 -0.078 0.000 1.001 104 A HN 0.620 nan 8.150 nan 0.000 0.498 105 D N 2.504 122.870 120.400 -0.057 0.000 2.346 105 D HA 0.070 4.710 4.640 0.000 0.000 0.260 105 D C 1.008 177.234 176.300 -0.124 0.000 1.252 105 D CA 0.221 54.179 54.000 -0.070 0.000 0.895 105 D CB 1.021 41.786 40.800 -0.057 0.000 1.097 105 D HN 0.183 nan 8.370 nan 0.000 0.489 106 V N 4.630 124.480 119.914 -0.107 0.000 2.515 106 V HA -0.140 3.980 4.120 0.000 0.000 0.250 106 V C 0.993 176.972 176.094 -0.191 0.000 1.058 106 V CA 1.412 63.635 62.300 -0.128 0.000 1.064 106 V CB -0.267 31.523 31.823 -0.054 0.000 0.675 106 V HN 0.556 nan 8.190 nan 0.000 0.461 107 N N 0.897 119.465 118.700 -0.220 0.000 2.320 107 N HA 0.283 5.023 4.740 0.000 0.000 0.237 107 N C 0.237 175.371 175.510 -0.626 0.000 1.129 107 N CA 0.577 53.402 53.050 -0.375 0.000 0.854 107 N CB 0.506 38.813 38.487 -0.299 0.000 1.083 107 N HN 0.478 nan 8.380 nan 0.000 0.504 108 A N 0.709 123.297 122.820 -0.386 0.000 2.546 108 A HA 0.231 4.551 4.320 0.000 0.000 0.243 108 A C -0.227 177.262 177.584 -0.159 0.000 1.063 108 A CA 0.245 52.136 52.037 -0.243 0.000 0.757 108 A CB -0.380 18.573 19.000 -0.078 0.000 0.991 108 A HN 0.203 nan 8.150 nan 0.000 0.503 109 F N 2.291 122.388 119.950 0.244 0.000 2.410 109 F HA 0.319 4.846 4.527 -0.000 0.000 0.349 109 F C 0.884 176.792 175.800 0.180 0.000 1.117 109 F CA -0.651 57.495 58.000 0.243 0.000 1.104 109 F CB 1.257 40.340 39.000 0.138 0.000 1.122 109 F HN 0.778 nan 8.300 nan 0.000 0.483 110 D N 2.250 122.784 120.400 0.222 0.000 2.398 110 D HA 0.051 4.691 4.640 0.000 0.000 0.264 110 D C 0.803 177.104 176.300 0.003 0.000 1.263 110 D CA -0.341 53.618 54.000 -0.067 0.000 1.037 110 D CB 0.545 41.109 40.800 -0.393 0.000 1.101 110 D HN 0.563 nan 8.370 nan 0.000 0.551 111 M N -0.822 118.721 119.600 -0.096 0.000 2.659 111 M HA -0.003 4.477 4.480 0.000 0.000 0.243 111 M C 1.113 177.389 176.300 -0.041 0.000 1.111 111 M CA 0.718 55.982 55.300 -0.060 0.000 1.070 111 M CB -0.281 32.266 32.600 -0.088 0.000 1.525 111 M HN 0.598 nan 8.290 nan 0.000 0.517 112 T N -4.254 110.285 114.554 -0.025 0.000 3.054 112 T HA 0.323 4.673 4.350 0.000 0.000 0.255 112 T C 1.321 176.024 174.700 0.005 0.000 1.035 112 T CA 0.452 62.545 62.100 -0.010 0.000 0.941 112 T CB 0.317 69.185 68.868 0.000 0.000 1.026 112 T HN 0.522 nan 8.240 nan 0.000 0.533 113 G N 1.122 109.955 108.800 0.055 0.000 2.176 113 G HA2 -0.228 3.732 3.960 0.000 0.000 0.252 113 G HA3 -0.228 3.732 3.960 0.000 0.000 0.252 113 G C -0.003 175.082 174.900 0.308 0.000 1.024 113 G CA 0.089 45.251 45.100 0.103 0.000 0.755 113 G HN 0.700 nan 8.290 nan 0.000 0.507 114 S N 0.489 116.373 115.700 0.307 0.000 2.508 114 S HA 0.706 5.176 4.470 0.000 0.000 0.284 114 S C 0.720 175.687 174.600 0.613 0.000 1.192 114 S CA 0.130 58.575 58.200 0.407 0.000 1.070 114 S CB 1.599 64.956 63.200 0.261 0.000 1.004 114 S HN 1.028 nan 8.310 nan 0.000 0.493 115 T N 0.804 115.773 114.554 0.691 0.000 2.874 115 T HA 0.355 4.706 4.350 0.000 0.000 0.281 115 T C -2.176 172.648 174.700 0.206 0.000 0.994 115 T CA -1.928 60.322 62.100 0.249 0.000 1.015 115 T CB 0.523 69.340 68.868 -0.086 0.000 1.028 115 T HN 0.140 nan 8.240 nan 0.000 0.523 116 P HA -0.071 nan 4.420 nan 0.000 0.217 116 P C 1.694 178.991 177.300 -0.005 0.000 1.148 116 P CA 0.551 63.621 63.100 -0.050 0.000 0.828 116 P CB -0.061 31.497 31.700 -0.236 0.000 0.783 117 L N -1.502 119.670 121.223 -0.084 0.000 2.046 117 L HA -0.203 4.138 4.340 0.000 0.000 0.208 117 L C 2.391 179.228 176.870 -0.056 0.000 1.077 117 L CA 1.826 56.607 54.840 -0.099 0.000 0.747 117 L CB -0.813 41.146 42.059 -0.167 0.000 0.896 117 L HN 0.050 nan 8.230 nan 0.000 0.432 118 H N 0.223 119.341 119.070 0.079 0.000 2.290 118 H HA -0.179 4.377 4.556 0.000 0.000 0.298 118 H C 2.352 177.729 175.328 0.083 0.000 1.087 118 H CA 2.216 58.317 56.048 0.089 0.000 1.291 118 H CB -0.551 29.285 29.762 0.124 0.000 1.369 118 H HN 0.401 nan 8.280 nan 0.000 0.492 119 L N 0.032 121.399 121.223 0.241 0.000 2.083 119 L HA -0.128 4.212 4.340 0.000 0.000 0.209 119 L C 2.884 179.815 176.870 0.101 0.000 1.083 119 L CA 1.001 55.942 54.840 0.168 0.000 0.752 119 L CB -0.606 41.570 42.059 0.196 0.000 0.899 119 L HN 0.215 nan 8.230 nan 0.000 0.433 120 A N 0.119 122.995 122.820 0.093 0.000 1.897 120 A HA -0.062 4.258 4.320 0.000 0.000 0.215 120 A C 2.570 180.182 177.584 0.047 0.000 1.181 120 A CA 1.452 53.546 52.037 0.095 0.000 0.620 120 A CB -0.571 18.478 19.000 0.081 0.000 0.821 120 A HN 0.372 nan 8.150 nan 0.000 0.443 121 A N 0.256 123.102 122.820 0.043 0.000 1.908 121 A HA -0.205 4.115 4.320 0.000 0.000 0.218 121 A C 1.728 179.314 177.584 0.003 0.000 1.181 121 A CA 1.941 53.993 52.037 0.026 0.000 0.627 121 A CB -0.618 18.411 19.000 0.049 0.000 0.818 121 A HN 0.438 nan 8.150 nan 0.000 0.445 122 D N -0.188 120.225 120.400 0.023 0.000 2.218 122 D HA -0.083 4.557 4.640 0.000 0.000 0.204 122 D C 1.378 177.642 176.300 -0.060 0.000 0.976 122 D CA 0.979 54.980 54.000 0.001 0.000 0.853 122 D CB -0.127 40.691 40.800 0.030 0.000 0.939 122 D HN 0.419 nan 8.370 nan 0.000 0.481 123 E N -0.533 119.600 120.200 -0.113 0.000 2.479 123 E HA 0.176 4.526 4.350 0.000 0.000 0.193 123 E C 1.346 177.674 176.600 -0.454 0.000 1.049 123 E CA 0.307 56.545 56.400 -0.270 0.000 0.870 123 E CB 0.386 29.916 29.700 -0.282 0.000 0.944 123 E HN 0.259 nan 8.360 nan 0.000 0.492 124 G N 2.034 110.670 108.800 -0.272 0.000 2.143 124 G HA2 -0.244 3.716 3.960 0.000 0.000 0.248 124 G HA3 -0.244 3.716 3.960 0.000 0.000 0.248 124 G C -0.026 174.755 174.900 -0.199 0.000 0.991 124 G CA -0.056 44.917 45.100 -0.211 0.000 0.689 124 G HN 0.318 nan 8.290 nan 0.000 0.522 125 H N 0.558 119.610 119.070 -0.030 0.000 2.982 125 H HA 0.367 4.924 4.556 0.001 0.000 0.261 125 H C 1.848 177.160 175.328 -0.027 0.000 1.603 125 H CA -0.150 55.874 56.048 -0.039 0.000 1.398 125 H CB -0.046 29.681 29.762 -0.058 0.000 1.693 125 H HN 0.325 nan 8.280 nan 0.000 0.535 126 L N 0.108 121.377 121.223 0.076 0.000 2.179 126 L HA -0.079 4.261 4.340 0.000 0.000 0.208 126 L C 2.427 179.319 176.870 0.036 0.000 1.096 126 L CA 0.841 55.706 54.840 0.040 0.000 0.779 126 L CB -0.019 42.053 42.059 0.021 0.000 0.922 126 L HN 0.441 nan 8.230 nan 0.000 0.443 127 E N 0.746 120.969 120.200 0.038 0.000 2.110 127 E HA -0.224 4.126 4.350 0.000 0.000 0.193 127 E C 2.270 178.882 176.600 0.020 0.000 0.988 127 E CA 1.022 57.436 56.400 0.024 0.000 0.804 127 E CB 0.212 29.922 29.700 0.017 0.000 0.745 127 E HN 0.313 nan 8.360 nan 0.000 0.458 128 I N 0.694 121.276 120.570 0.020 0.000 2.127 128 I HA -0.247 3.923 4.170 0.000 0.000 0.241 128 I C 2.489 178.613 176.117 0.011 0.000 1.075 128 I CA 0.878 62.181 61.300 0.004 0.000 1.334 128 I CB -1.352 36.646 38.000 -0.004 0.000 1.040 128 I HN 0.091 nan 8.210 nan 0.000 0.405 129 V N 1.012 120.939 119.914 0.021 0.000 2.278 129 V HA -0.336 3.784 4.120 0.000 0.000 0.251 129 V C 2.656 178.757 176.094 0.011 0.000 1.062 129 V CA 2.338 64.644 62.300 0.009 0.000 1.038 129 V CB -0.723 31.108 31.823 0.013 0.000 0.646 129 V HN 0.488 nan 8.190 nan 0.000 0.447 130 E N -0.431 119.780 120.200 0.018 0.000 2.077 130 E HA -0.201 4.149 4.350 0.000 0.000 0.193 130 E C 2.214 178.838 176.600 0.039 0.000 0.989 130 E CA 1.686 58.100 56.400 0.022 0.000 0.800 130 E CB -0.042 29.670 29.700 0.020 0.000 0.746 130 E HN 0.414 nan 8.360 nan 0.000 0.452 131 V N 1.032 120.976 119.914 0.051 0.000 2.358 131 V HA -0.229 3.891 4.120 0.000 0.000 0.246 131 V C 2.371 178.552 176.094 0.145 0.000 1.047 131 V CA 1.308 63.672 62.300 0.107 0.000 1.035 131 V CB -0.300 31.576 31.823 0.088 0.000 0.658 131 V HN 0.333 nan 8.190 nan 0.000 0.452 132 L N -0.854 120.405 121.223 0.061 0.000 2.046 132 L HA -0.199 4.141 4.340 0.000 0.000 0.208 132 L C 2.391 179.297 176.870 0.060 0.000 1.077 132 L CA 1.490 56.353 54.840 0.040 0.000 0.747 132 L CB -0.547 41.497 42.059 -0.026 0.000 0.896 132 L HN 0.298 nan 8.230 nan 0.000 0.432 133 L N -0.105 121.138 121.223 0.034 0.000 2.042 133 L HA -0.263 4.078 4.340 0.000 0.000 0.210 133 L C 2.757 179.641 176.870 0.024 0.000 1.076 133 L CA 1.422 56.273 54.840 0.019 0.000 0.749 133 L CB -0.537 41.526 42.059 0.006 0.000 0.893 133 L HN 0.289 nan 8.230 nan 0.000 0.432 134 K N -0.217 120.205 120.400 0.038 0.000 2.097 134 K HA -0.203 4.117 4.320 0.000 0.000 0.206 134 K C 1.655 178.206 176.600 -0.081 0.000 1.049 134 K CA 1.484 57.758 56.287 -0.022 0.000 0.933 134 K CB -0.093 32.394 32.500 -0.022 0.000 0.717 134 K HN 0.233 nan 8.250 nan 0.000 0.442 135 Y N 0.123 120.404 120.300 -0.033 0.000 2.477 135 Y HA 0.117 4.667 4.550 -0.000 0.000 0.303 135 Y C 1.071 176.947 175.900 -0.040 0.000 1.202 135 Y CA 0.723 58.801 58.100 -0.036 0.000 1.282 135 Y CB 0.549 38.985 38.460 -0.040 0.000 1.071 135 Y HN 0.392 nan 8.280 nan 0.000 0.510 136 G N -0.151 108.684 108.800 0.057 0.000 2.142 136 G HA2 -0.180 3.780 3.960 0.000 0.000 0.225 136 G HA3 -0.180 3.780 3.960 0.000 0.000 0.225 136 G C 0.225 175.131 174.900 0.010 0.000 1.015 136 G CA -0.176 44.936 45.100 0.020 0.000 0.716 136 G HN 0.608 nan 8.290 nan 0.000 0.508 137 A N -0.019 122.804 122.820 0.005 0.000 2.511 137 A HA 0.480 4.800 4.320 0.000 0.000 0.242 137 A C 0.391 177.956 177.584 -0.032 0.000 1.069 137 A CA 0.777 52.793 52.037 -0.035 0.000 0.763 137 A CB 0.424 19.390 19.000 -0.056 0.000 1.001 137 A HN 0.540 nan 8.150 nan 0.000 0.498 138 D N 2.231 122.610 120.400 -0.035 0.000 2.317 138 D HA 0.297 4.937 4.640 0.000 0.000 0.234 138 D C 1.290 177.585 176.300 -0.009 0.000 1.112 138 D CA 0.017 54.016 54.000 -0.002 0.000 0.840 138 D CB 1.236 42.055 40.800 0.031 0.000 1.078 138 D HN 0.334 nan 8.370 nan 0.000 0.486 139 V N 2.454 122.367 119.914 -0.003 0.000 2.490 139 V HA -0.114 4.006 4.120 0.000 0.000 0.250 139 V C 1.108 177.253 176.094 0.085 0.000 1.061 139 V CA 1.199 63.501 62.300 0.003 0.000 1.064 139 V CB -0.487 31.346 31.823 0.018 0.000 0.670 139 V HN 0.429 nan 8.190 nan 0.000 0.461 140 N N 1.266 120.022 118.700 0.094 0.000 2.314 140 N HA 0.410 5.150 4.740 0.000 0.000 0.200 140 N C 0.837 176.449 175.510 0.170 0.000 1.135 140 N CA 0.689 53.814 53.050 0.125 0.000 0.835 140 N CB 0.297 38.834 38.487 0.085 0.000 0.989 140 N HN 0.717 nan 8.380 nan 0.000 0.478 141 A N 0.000 122.947 122.820 0.212 0.000 2.254 141 A HA 0.000 4.320 4.320 0.000 0.000 0.244 141 A CA 0.000 52.238 52.037 0.334 0.000 0.836 141 A CB 0.000 19.180 19.000 0.301 0.000 0.831 141 A HN 0.000 nan 8.150 nan 0.000 0.486