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 3kth_1_E DATA FIRST_RESID 3 DATA SEQUENCE IPTVXXXXXX XXXXYDIYSR LLKDRIIMLG SAIDDNVANS IVSQLLFLAA DATA SEQUENCE EDPEKEISLY INSPGGSITA GMAIYDTMQF IKPKVSTICI GMAASMGAFL DATA SEQUENCE LAAGEKGKRY ALPNSEVMIH QPLGGAQGQA TEIEIAAKRI LLLRDKLNKV DATA SEQUENCE LAERTGQPLE VIERDTDRDN FKSAEEALEY GLIDKILTHL E 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 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.117 176.117 -0.001 0.000 1.063 3 I CA 0.000 61.324 61.300 0.040 0.000 1.566 3 I CB 0.000 nan 38.000 nan 0.000 1.214 4 P HA 0.543 nan 4.420 nan 0.000 0.271 4 P C -0.200 177.090 177.300 -0.017 0.000 1.216 4 P CA 0.944 64.027 63.100 -0.029 0.000 0.771 4 P CB 0.341 32.015 31.700 -0.044 0.000 0.864 5 T N 1.559 116.115 114.554 0.004 0.000 3.151 5 T HA 0.570 4.912 4.350 -0.014 0.000 0.332 5 T C 0.162 174.881 174.700 0.032 0.000 1.245 5 T CA -0.279 61.835 62.100 0.023 0.000 1.019 5 T CB -0.542 68.340 68.868 0.023 0.000 1.109 5 T HN 0.613 nan 8.240 nan 0.000 0.621 18 D N 2.188 122.632 120.400 0.073 0.000 2.399 18 D HA 0.032 4.664 4.640 -0.014 0.000 0.241 18 D C 0.965 177.322 176.300 0.095 0.000 1.133 18 D CA 0.205 54.246 54.000 0.069 0.000 0.890 18 D CB 1.099 41.934 40.800 0.058 0.000 1.201 18 D HN 0.519 nan 8.370 nan 0.000 0.432 19 I N 3.935 124.506 120.570 0.000 0.000 2.142 19 I HA -0.237 3.925 4.170 -0.014 0.000 0.240 19 I C 1.341 177.418 176.117 -0.067 0.000 1.078 19 I CA 1.530 62.778 61.300 -0.086 0.000 1.343 19 I CB -0.571 37.278 38.000 -0.252 0.000 1.046 19 I HN 0.529 nan 8.210 nan 0.000 0.405 20 Y N 0.505 120.830 120.300 0.042 0.000 2.256 20 Y HA -0.197 4.345 4.550 -0.013 0.000 0.288 20 Y C 2.830 178.767 175.900 0.061 0.000 1.155 20 Y CA 1.638 59.763 58.100 0.041 0.000 1.203 20 Y CB -1.107 37.370 38.460 0.028 0.000 0.980 20 Y HN 0.172 nan 8.280 nan 0.000 0.530 21 S N -0.539 115.287 115.700 0.210 0.000 2.371 21 S HA -0.165 4.297 4.470 -0.014 0.000 0.224 21 S C 2.073 176.820 174.600 0.246 0.000 1.029 21 S CA 1.191 59.489 58.200 0.163 0.000 0.978 21 S CB -0.212 63.024 63.200 0.060 0.000 0.833 21 S HN 0.292 nan 8.310 nan 0.000 0.466 22 R N 1.404 122.080 120.500 0.294 0.000 2.096 22 R HA 0.056 4.388 4.340 -0.014 0.000 0.235 22 R C 1.893 178.272 176.300 0.132 0.000 1.127 22 R CA 1.131 57.377 56.100 0.243 0.000 0.968 22 R CB -0.975 29.388 30.300 0.105 0.000 0.861 22 R HN 0.302 nan 8.270 nan 0.000 0.440 23 L N 0.020 121.312 121.223 0.116 0.000 2.201 23 L HA -0.001 4.331 4.340 -0.014 0.000 0.212 23 L C 1.908 178.863 176.870 0.142 0.000 1.105 23 L CA 1.176 56.078 54.840 0.102 0.000 0.775 23 L CB -0.543 41.572 42.059 0.093 0.000 0.913 23 L HN 0.312 nan 8.230 nan 0.000 0.440 24 L N -0.786 120.540 121.223 0.171 0.000 2.217 24 L HA -0.163 4.169 4.340 -0.014 0.000 0.211 24 L C 2.383 179.373 176.870 0.200 0.000 1.107 24 L CA 1.538 56.490 54.840 0.186 0.000 0.783 24 L CB -0.662 41.504 42.059 0.180 0.000 0.919 24 L HN 0.201 nan 8.230 nan 0.000 0.442 25 K N -0.651 119.864 120.400 0.192 0.000 2.147 25 K HA -0.152 4.160 4.320 -0.014 0.000 0.205 25 K C 0.521 177.193 176.600 0.120 0.000 1.049 25 K CA 1.484 57.878 56.287 0.179 0.000 0.936 25 K CB 0.034 32.625 32.500 0.151 0.000 0.722 25 K HN 0.345 nan 8.250 nan 0.000 0.446 26 D N 0.539 121.000 120.400 0.101 0.000 2.336 26 D HA 0.062 4.693 4.640 -0.014 0.000 0.228 26 D C -0.559 175.794 176.300 0.089 0.000 1.120 26 D CA 0.125 54.171 54.000 0.077 0.000 0.839 26 D CB 0.216 41.053 40.800 0.062 0.000 0.932 26 D HN 0.125 nan 8.370 nan 0.000 0.509 27 R N -0.107 120.459 120.500 0.109 0.000 3.322 27 R HA -0.152 4.180 4.340 -0.014 0.000 0.266 27 R C -0.579 175.794 176.300 0.121 0.000 1.072 27 R CA 0.418 56.581 56.100 0.105 0.000 0.715 27 R CB -2.184 28.154 30.300 0.063 0.000 1.199 27 R HN 0.282 nan 8.270 nan 0.000 0.421 28 I N 1.229 121.891 120.570 0.154 0.000 2.466 28 I HA 0.437 4.599 4.170 -0.014 0.000 0.289 28 I C 0.366 176.605 176.117 0.204 0.000 1.026 28 I CA -0.879 60.540 61.300 0.198 0.000 1.078 28 I CB 1.914 40.062 38.000 0.247 0.000 1.249 28 I HN 0.033 nan 8.210 nan 0.000 0.429 29 I N 6.320 127.010 120.570 0.201 0.000 2.404 29 I HA 0.383 4.545 4.170 -0.014 0.000 0.293 29 I C -0.440 175.804 176.117 0.211 0.000 0.992 29 I CA -0.669 60.735 61.300 0.175 0.000 1.149 29 I CB 1.615 39.691 38.000 0.126 0.000 1.315 29 I HN 0.347 nan 8.210 nan 0.000 0.446 30 M N 7.400 127.108 119.600 0.180 0.000 2.101 30 M HA 0.328 4.800 4.480 -0.014 0.000 0.340 30 M C -0.884 175.463 176.300 0.079 0.000 1.057 30 M CA -0.742 54.664 55.300 0.176 0.000 0.984 30 M CB 1.244 33.977 32.600 0.223 0.000 1.560 30 M HN 0.298 nan 8.290 nan 0.000 0.435 31 L N 3.712 124.996 121.223 0.101 0.000 2.301 31 L HA 0.707 5.039 4.340 -0.014 0.000 0.278 31 L C 0.244 177.150 176.870 0.059 0.000 1.022 31 L CA 0.300 55.173 54.840 0.056 0.000 0.854 31 L CB 0.988 43.088 42.059 0.069 0.000 1.226 31 L HN 0.801 nan 8.230 nan 0.000 0.429 32 G N 2.671 111.485 108.800 0.022 0.000 4.951 32 G HA2 0.524 4.476 3.960 -0.014 0.000 0.282 32 G HA3 0.524 4.476 3.960 -0.014 0.000 0.282 32 G C -0.562 174.348 174.900 0.016 0.000 1.301 32 G CA 0.421 45.543 45.100 0.037 0.000 0.975 32 G HN 0.809 nan 8.290 nan 0.000 0.589 33 S N -1.264 114.445 115.700 0.014 0.000 2.661 33 S HA 0.805 5.266 4.470 -0.014 0.000 0.268 33 S C -0.032 174.577 174.600 0.015 0.000 1.162 33 S CA -0.268 57.938 58.200 0.009 0.000 0.817 33 S CB 1.076 64.269 63.200 -0.011 0.000 1.141 33 S HN 1.208 nan 8.310 nan 0.000 0.477 34 A N 0.338 123.166 122.820 0.013 0.000 2.386 34 A HA 0.643 4.955 4.320 -0.014 0.000 0.246 34 A C -0.069 177.523 177.584 0.014 0.000 1.089 34 A CA -0.472 51.575 52.037 0.016 0.000 0.790 34 A CB -0.470 18.538 19.000 0.014 0.000 1.042 34 A HN 0.756 nan 8.150 nan 0.000 0.497 35 I N 1.724 122.304 120.570 0.017 0.000 2.328 35 I HA 0.315 4.477 4.170 -0.014 0.000 0.287 35 I C -0.882 175.240 176.117 0.009 0.000 1.012 35 I CA -0.408 60.902 61.300 0.016 0.000 1.195 35 I CB 1.085 39.100 38.000 0.025 0.000 1.350 35 I HN 0.806 nan 8.210 nan 0.000 0.464 36 D N 3.063 123.466 120.400 0.005 0.000 2.531 36 D HA 0.233 4.865 4.640 -0.014 0.000 0.244 36 D C 0.336 176.636 176.300 0.001 0.000 1.090 36 D CA -0.699 53.301 54.000 0.001 0.000 0.989 36 D CB 0.860 41.660 40.800 -0.001 0.000 1.433 36 D HN 0.169 nan 8.370 nan 0.000 0.492 37 D N -0.354 120.045 120.400 -0.002 0.000 2.200 37 D HA -0.243 4.388 4.640 -0.014 0.000 0.192 37 D C 1.303 177.603 176.300 0.000 0.000 1.008 37 D CA 1.244 55.243 54.000 -0.001 0.000 0.872 37 D CB -0.003 40.795 40.800 -0.004 0.000 0.923 37 D HN 0.443 nan 8.370 nan 0.000 0.447 38 N N 0.070 118.769 118.700 -0.003 0.000 2.080 38 N HA -0.103 4.628 4.740 -0.014 0.000 0.189 38 N C 1.953 177.460 175.510 -0.005 0.000 1.036 38 N CA 0.820 53.867 53.050 -0.005 0.000 0.846 38 N CB -0.128 38.354 38.487 -0.008 0.000 1.015 38 N HN 0.040 nan 8.380 nan 0.000 0.423 39 V N 1.990 121.901 119.914 -0.005 0.000 2.332 39 V HA -0.230 3.881 4.120 -0.014 0.000 0.248 39 V C 2.558 178.656 176.094 0.006 0.000 1.055 39 V CA 1.901 64.197 62.300 -0.006 0.000 1.038 39 V CB -1.003 30.818 31.823 -0.004 0.000 0.651 39 V HN 0.367 nan 8.190 nan 0.000 0.450 40 A N -0.114 122.714 122.820 0.013 0.000 1.883 40 A HA -0.313 3.998 4.320 -0.014 0.000 0.217 40 A C 2.204 179.803 177.584 0.025 0.000 1.186 40 A CA 2.255 54.307 52.037 0.025 0.000 0.624 40 A CB -0.910 18.105 19.000 0.024 0.000 0.822 40 A HN 0.622 nan 8.150 nan 0.000 0.444 41 N N -0.511 118.199 118.700 0.016 0.000 2.149 41 N HA -0.163 4.568 4.740 -0.014 0.000 0.188 41 N C 2.074 177.595 175.510 0.017 0.000 1.019 41 N CA 1.528 54.588 53.050 0.016 0.000 0.857 41 N CB -0.044 38.448 38.487 0.008 0.000 0.997 41 N HN 0.497 nan 8.380 nan 0.000 0.426 42 S N 0.796 116.501 115.700 0.008 0.000 2.338 42 S HA -0.007 4.455 4.470 -0.014 0.000 0.218 42 S C 2.114 176.726 174.600 0.021 0.000 1.032 42 S CA 0.591 58.793 58.200 0.003 0.000 0.999 42 S CB -0.232 62.958 63.200 -0.016 0.000 0.905 42 S HN 0.280 nan 8.310 nan 0.000 0.439 43 I N 1.302 121.887 120.570 0.026 0.000 2.208 43 I HA -0.150 4.012 4.170 -0.014 0.000 0.245 43 I C 2.316 178.471 176.117 0.063 0.000 1.097 43 I CA 1.045 62.373 61.300 0.046 0.000 1.363 43 I CB -0.422 37.606 38.000 0.047 0.000 1.051 43 I HN 0.220 nan 8.210 nan 0.000 0.413 44 V N 0.161 120.111 119.914 0.060 0.000 2.343 44 V HA -0.286 3.826 4.120 -0.014 0.000 0.247 44 V C 2.519 178.664 176.094 0.085 0.000 1.051 44 V CA 2.196 64.540 62.300 0.073 0.000 1.036 44 V CB -0.526 31.334 31.823 0.063 0.000 0.654 44 V HN 0.386 nan 8.190 nan 0.000 0.451 45 S N -0.723 115.019 115.700 0.071 0.000 2.382 45 S HA -0.272 4.189 4.470 -0.014 0.000 0.228 45 S C 1.970 176.642 174.600 0.120 0.000 1.027 45 S CA 1.590 59.838 58.200 0.081 0.000 0.991 45 S CB -0.294 62.932 63.200 0.043 0.000 0.823 45 S HN 0.677 nan 8.310 nan 0.000 0.469 46 Q N 0.535 120.399 119.800 0.106 0.000 2.079 46 Q HA 0.004 4.336 4.340 -0.014 0.000 0.200 46 Q C 2.225 178.342 176.000 0.194 0.000 0.974 46 Q CA 1.003 56.899 55.803 0.155 0.000 0.840 46 Q CB -0.347 28.458 28.738 0.112 0.000 0.898 46 Q HN 0.462 nan 8.270 nan 0.000 0.430 47 L N 0.431 121.734 121.223 0.133 0.000 1.989 47 L HA -0.235 4.097 4.340 -0.014 0.000 0.211 47 L C 2.396 179.329 176.870 0.105 0.000 1.071 47 L CA 1.131 56.035 54.840 0.106 0.000 0.749 47 L CB -0.545 41.566 42.059 0.087 0.000 0.890 47 L HN 0.284 nan 8.230 nan 0.000 0.431 48 L N -1.142 120.157 121.223 0.127 0.000 2.043 48 L HA -0.286 4.045 4.340 -0.014 0.000 0.212 48 L C 2.609 179.551 176.870 0.120 0.000 1.075 48 L CA 1.437 56.349 54.840 0.120 0.000 0.752 48 L CB -0.611 41.531 42.059 0.139 0.000 0.891 48 L HN 0.221 nan 8.230 nan 0.000 0.432 49 F N 0.738 120.708 119.950 0.033 0.000 2.102 49 F HA -0.214 4.305 4.527 -0.014 0.000 0.298 49 F C 2.221 178.035 175.800 0.024 0.000 1.105 49 F CA 1.516 59.532 58.000 0.028 0.000 1.239 49 F CB -0.302 38.716 39.000 0.030 0.000 0.991 49 F HN -0.136 nan 8.300 nan 0.000 0.474 50 L N 0.181 121.339 121.223 -0.108 0.000 2.079 50 L HA -0.204 4.128 4.340 -0.014 0.000 0.210 50 L C 2.779 179.518 176.870 -0.218 0.000 1.081 50 L CA 1.199 55.903 54.840 -0.227 0.000 0.752 50 L CB -1.338 40.720 42.059 -0.001 0.000 0.896 50 L HN 0.294 nan 8.230 nan 0.000 0.433 51 A N -0.111 122.633 122.820 -0.127 0.000 2.015 51 A HA -0.060 4.252 4.320 -0.014 0.000 0.219 51 A C 2.448 179.946 177.584 -0.144 0.000 1.163 51 A CA 1.533 53.500 52.037 -0.117 0.000 0.646 51 A CB -0.435 18.511 19.000 -0.089 0.000 0.806 51 A HN 0.410 nan 8.150 nan 0.000 0.448 52 A N -0.790 121.921 122.820 -0.181 0.000 2.021 52 A HA 0.030 4.342 4.320 -0.014 0.000 0.216 52 A C 1.886 179.343 177.584 -0.212 0.000 1.163 52 A CA 1.089 53.029 52.037 -0.162 0.000 0.676 52 A CB -0.184 18.748 19.000 -0.114 0.000 0.818 52 A HN 0.396 nan 8.150 nan 0.000 0.453 53 E N -0.217 119.775 120.200 -0.346 0.000 2.107 53 E HA -0.058 4.283 4.350 -0.014 0.000 0.191 53 E C -0.396 176.103 176.600 -0.168 0.000 0.982 53 E CA 0.887 57.106 56.400 -0.301 0.000 0.809 53 E CB 0.147 29.579 29.700 -0.448 0.000 0.756 53 E HN 0.497 nan 8.360 nan 0.000 0.459 54 D N -1.146 119.164 120.400 -0.151 0.000 2.362 54 D HA 0.044 4.676 4.640 -0.014 0.000 0.228 54 D C -2.373 173.872 176.300 -0.092 0.000 1.326 54 D CA -1.071 52.871 54.000 -0.097 0.000 0.927 54 D CB 1.163 41.917 40.800 -0.076 0.000 1.501 54 D HN -0.168 nan 8.370 nan 0.000 0.519 55 P HA -0.018 nan 4.420 nan 0.000 0.239 55 P C 0.670 177.927 177.300 -0.072 0.000 1.184 55 P CA 0.481 63.528 63.100 -0.088 0.000 0.760 55 P CB 0.801 32.446 31.700 -0.093 0.000 0.884 56 E N 0.401 120.566 120.200 -0.059 0.000 2.132 56 E HA 0.079 4.421 4.350 -0.014 0.000 0.193 56 E C 0.748 177.325 176.600 -0.039 0.000 0.951 56 E CA 0.476 56.848 56.400 -0.046 0.000 0.843 56 E CB -0.119 29.558 29.700 -0.039 0.000 0.807 56 E HN 0.366 nan 8.360 nan 0.000 0.467 57 K N 1.937 122.315 120.400 -0.037 0.000 2.355 57 K HA 0.060 4.372 4.320 -0.014 0.000 0.270 57 K C 0.566 177.152 176.600 -0.023 0.000 1.003 57 K CA 0.024 56.295 56.287 -0.026 0.000 0.957 57 K CB 0.837 33.324 32.500 -0.022 0.000 0.939 57 K HN 0.060 nan 8.250 nan 0.000 0.482 58 E N 2.166 122.360 120.200 -0.011 0.000 2.409 58 E HA 0.114 4.456 4.350 -0.014 0.000 0.257 58 E C -0.654 175.948 176.600 0.003 0.000 1.150 58 E CA -0.112 56.285 56.400 -0.005 0.000 0.942 58 E CB 0.609 30.313 29.700 0.007 0.000 0.979 58 E HN 0.333 nan 8.360 nan 0.000 0.447 59 I N 1.568 122.141 120.570 0.004 0.000 2.582 59 I HA 0.190 4.351 4.170 -0.014 0.000 0.292 59 I C -0.754 175.371 176.117 0.014 0.000 1.066 59 I CA -0.667 60.644 61.300 0.018 0.000 1.053 59 I CB 2.270 40.279 38.000 0.016 0.000 1.241 59 I HN 0.295 nan 8.210 nan 0.000 0.421 60 S N 5.700 121.416 115.700 0.026 0.000 2.449 60 S HA 0.545 5.007 4.470 -0.014 0.000 0.310 60 S C -0.742 173.851 174.600 -0.013 0.000 1.096 60 S CA -0.435 57.750 58.200 -0.025 0.000 1.095 60 S CB 1.634 64.808 63.200 -0.044 0.000 1.007 60 S HN 0.406 nan 8.310 nan 0.000 0.474 61 L N 4.827 126.010 121.223 -0.068 0.000 2.337 61 L HA 0.504 4.835 4.340 -0.014 0.000 0.269 61 L C -1.496 175.350 176.870 -0.041 0.000 1.018 61 L CA -0.404 54.436 54.840 0.001 0.000 0.876 61 L CB -0.187 41.884 42.059 0.020 0.000 1.236 61 L HN 0.570 nan 8.230 nan 0.000 0.436 62 Y N 4.999 125.346 120.300 0.078 0.000 2.425 62 Y HA 0.384 4.925 4.550 -0.014 0.000 0.331 62 Y C 0.331 176.273 175.900 0.070 0.000 1.157 62 Y CA 0.435 58.582 58.100 0.078 0.000 1.372 62 Y CB 0.668 39.176 38.460 0.080 0.000 1.253 62 Y HN 0.411 nan 8.280 nan 0.000 0.536 63 I N 3.438 124.123 120.570 0.192 0.000 2.478 63 I HA 0.229 4.391 4.170 -0.014 0.000 0.287 63 I C -0.764 175.428 176.117 0.124 0.000 1.042 63 I CA -0.672 60.708 61.300 0.133 0.000 1.067 63 I CB 1.644 39.699 38.000 0.090 0.000 1.233 63 I HN 0.553 nan 8.210 nan 0.000 0.431 64 N N 4.346 123.110 118.700 0.106 0.000 2.707 64 N HA 0.286 5.017 4.740 -0.014 0.000 0.249 64 N C -1.591 173.959 175.510 0.067 0.000 1.299 64 N CA -0.171 52.931 53.050 0.086 0.000 0.769 64 N CB 1.248 39.788 38.487 0.088 0.000 1.236 64 N HN 0.555 nan 8.380 nan 0.000 0.524 65 S N 1.957 117.692 115.700 0.059 0.000 2.549 65 S HA 0.615 5.077 4.470 -0.014 0.000 0.280 65 S C -2.277 172.345 174.600 0.036 0.000 1.109 65 S CA -1.349 56.879 58.200 0.046 0.000 0.905 65 S CB 1.698 64.926 63.200 0.046 0.000 1.081 65 S HN 0.309 nan 8.310 nan 0.000 0.477 66 P HA 0.278 nan 4.420 nan 0.000 0.241 66 P C 0.855 178.158 177.300 0.005 0.000 1.191 66 P CA 0.942 64.055 63.100 0.020 0.000 0.771 66 P CB -0.232 31.486 31.700 0.029 0.000 0.929 67 G N -1.334 107.476 108.800 0.016 0.000 2.396 67 G HA2 0.308 4.260 3.960 -0.014 0.000 0.254 67 G HA3 0.308 4.260 3.960 -0.014 0.000 0.254 67 G C -0.364 174.551 174.900 0.025 0.000 1.248 67 G CA -0.417 44.695 45.100 0.020 0.000 1.033 67 G HN 0.570 nan 8.290 nan 0.000 0.502 68 G N -1.649 107.165 108.800 0.024 0.000 2.452 68 G HA2 0.625 4.577 3.960 -0.014 0.000 0.224 68 G HA3 0.625 4.577 3.960 -0.014 0.000 0.224 68 G C -0.066 174.833 174.900 -0.001 0.000 1.208 68 G CA 0.848 45.957 45.100 0.014 0.000 0.946 68 G HN 2.172 nan 8.290 nan 0.000 0.481 69 S N -0.309 115.385 115.700 -0.010 0.000 2.531 69 S HA 0.324 4.785 4.470 -0.014 0.000 0.279 69 S C 1.717 176.288 174.600 -0.048 0.000 1.305 69 S CA -0.302 57.882 58.200 -0.026 0.000 1.058 69 S CB 0.433 63.621 63.200 -0.021 0.000 0.899 69 S HN 0.495 nan 8.310 nan 0.000 0.493 70 I N 4.964 125.489 120.570 -0.074 0.000 2.151 70 I HA -0.182 3.980 4.170 -0.014 0.000 0.243 70 I C 2.890 178.943 176.117 -0.107 0.000 1.080 70 I CA 2.294 63.520 61.300 -0.124 0.000 1.339 70 I CB -1.030 36.886 38.000 -0.140 0.000 1.039 70 I HN 0.939 nan 8.210 nan 0.000 0.409 71 T N -1.190 113.322 114.554 -0.071 0.000 2.737 71 T HA -0.134 4.207 4.350 -0.014 0.000 0.265 71 T C 2.083 176.768 174.700 -0.025 0.000 1.038 71 T CA 1.160 63.230 62.100 -0.049 0.000 1.144 71 T CB -0.849 67.998 68.868 -0.036 0.000 0.866 71 T HN 0.277 nan 8.240 nan 0.000 0.434 72 A N 1.766 124.576 122.820 -0.018 0.000 1.948 72 A HA 0.140 4.452 4.320 -0.014 0.000 0.220 72 A C 2.716 180.311 177.584 0.019 0.000 1.177 72 A CA 2.088 54.126 52.037 0.002 0.000 0.636 72 A CB -1.728 17.273 19.000 0.001 0.000 0.815 72 A HN 0.693 nan 8.150 nan 0.000 0.449 73 G N -0.936 107.867 108.800 0.004 0.000 2.453 73 G HA2 -0.181 3.771 3.960 -0.014 0.000 0.215 73 G HA3 -0.181 3.771 3.960 -0.014 0.000 0.215 73 G C 1.461 176.411 174.900 0.084 0.000 1.201 73 G CA 1.252 46.373 45.100 0.035 0.000 0.784 73 G HN 0.331 nan 8.290 nan 0.000 0.545 74 M N 1.464 121.077 119.600 0.021 0.000 2.195 74 M HA -0.030 4.442 4.480 -0.014 0.000 0.260 74 M C 2.910 179.298 176.300 0.147 0.000 1.066 74 M CA 1.061 56.407 55.300 0.078 0.000 1.089 74 M CB -1.482 31.104 32.600 -0.022 0.000 1.377 74 M HN 0.332 nan 8.290 nan 0.000 0.411 75 A N 0.959 123.829 122.820 0.084 0.000 1.865 75 A HA -0.155 4.157 4.320 -0.014 0.000 0.217 75 A C 2.188 179.836 177.584 0.106 0.000 1.191 75 A CA 1.504 53.584 52.037 0.073 0.000 0.623 75 A CB -0.646 18.379 19.000 0.042 0.000 0.826 75 A HN 0.381 nan 8.150 nan 0.000 0.444 76 I N -1.589 119.051 120.570 0.117 0.000 2.127 76 I HA -0.263 3.899 4.170 -0.014 0.000 0.241 76 I C 2.414 178.625 176.117 0.157 0.000 1.075 76 I CA 1.957 63.331 61.300 0.123 0.000 1.334 76 I CB -1.681 36.392 38.000 0.122 0.000 1.040 76 I HN 0.557 nan 8.210 nan 0.000 0.405 77 Y N 2.435 122.793 120.300 0.097 0.000 1.977 77 Y HA -0.371 4.173 4.550 -0.010 0.000 0.264 77 Y C 2.455 178.415 175.900 0.100 0.000 1.167 77 Y CA 2.394 60.566 58.100 0.121 0.000 1.102 77 Y CB -0.527 38.047 38.460 0.189 0.000 0.948 77 Y HN 0.210 nan 8.280 nan 0.000 0.489 78 D N -0.724 119.851 120.400 0.292 0.000 2.116 78 D HA -0.197 4.435 4.640 -0.014 0.000 0.193 78 D C 2.191 178.544 176.300 0.087 0.000 0.998 78 D CA 2.206 56.301 54.000 0.158 0.000 0.836 78 D CB -0.728 40.162 40.800 0.150 0.000 0.951 78 D HN 0.449 nan 8.370 nan 0.000 0.449 79 T N 0.497 115.112 114.554 0.101 0.000 2.720 79 T HA -0.160 4.182 4.350 -0.014 0.000 0.268 79 T C 2.094 176.867 174.700 0.121 0.000 1.037 79 T CA 1.086 63.276 62.100 0.150 0.000 1.144 79 T CB -0.181 68.760 68.868 0.122 0.000 0.864 79 T HN 0.184 nan 8.240 nan 0.000 0.444 80 M N 0.710 120.321 119.600 0.018 0.000 2.086 80 M HA -0.110 4.361 4.480 -0.014 0.000 0.261 80 M C 2.618 178.872 176.300 -0.076 0.000 1.067 80 M CA 1.427 56.699 55.300 -0.046 0.000 1.116 80 M CB -0.318 32.216 32.600 -0.111 0.000 1.348 80 M HN 0.139 nan 8.290 nan 0.000 0.407 81 Q N -0.720 119.001 119.800 -0.133 0.000 2.230 81 Q HA -0.104 4.228 4.340 -0.014 0.000 0.202 81 Q C 1.956 177.978 176.000 0.036 0.000 0.963 81 Q CA 1.224 56.964 55.803 -0.105 0.000 0.866 81 Q CB -0.449 28.179 28.738 -0.184 0.000 0.931 81 Q HN 0.473 nan 8.270 nan 0.000 0.452 82 F N 2.613 122.522 119.950 -0.068 0.000 2.084 82 F HA -0.044 4.475 4.527 -0.013 0.000 0.296 82 F C 1.355 177.138 175.800 -0.029 0.000 1.111 82 F CA 0.169 58.150 58.000 -0.032 0.000 1.224 82 F CB -0.314 38.679 39.000 -0.012 0.000 0.991 82 F HN -0.039 nan 8.300 nan 0.000 0.471 83 I N -0.144 120.315 120.570 -0.186 0.000 2.892 83 I HA 0.034 4.196 4.170 -0.014 0.000 0.287 83 I C 1.558 177.543 176.117 -0.220 0.000 1.205 83 I CA -0.359 60.765 61.300 -0.295 0.000 1.409 83 I CB 0.572 38.500 38.000 -0.120 0.000 1.367 83 I HN 0.045 nan 8.210 nan 0.000 0.597 84 K N 3.993 124.263 120.400 -0.217 0.000 2.026 84 K HA 0.110 4.421 4.320 -0.014 0.000 0.208 84 K C -1.582 174.956 176.600 -0.103 0.000 1.048 84 K CA 0.740 56.938 56.287 -0.150 0.000 0.929 84 K CB -1.320 31.098 32.500 -0.136 0.000 0.713 84 K HN 0.617 nan 8.250 nan 0.000 0.439 85 P HA -0.044 nan 4.420 nan 0.000 0.267 85 P C -1.108 176.157 177.300 -0.058 0.000 1.201 85 P CA 0.538 63.599 63.100 -0.065 0.000 0.775 85 P CB 0.507 32.173 31.700 -0.057 0.000 0.854 86 K N 1.096 121.469 120.400 -0.046 0.000 2.227 86 K HA 0.343 4.655 4.320 -0.014 0.000 0.280 86 K C -0.826 175.751 176.600 -0.038 0.000 1.041 86 K CA -0.709 55.550 56.287 -0.046 0.000 0.905 86 K CB 0.899 33.376 32.500 -0.039 0.000 1.068 86 K HN 0.157 nan 8.250 nan 0.000 0.470 87 V N 2.753 122.639 119.914 -0.047 0.000 2.385 87 V HA 0.071 4.182 4.120 -0.014 0.000 0.269 87 V C 0.256 176.321 176.094 -0.048 0.000 1.043 87 V CA -0.388 61.889 62.300 -0.038 0.000 0.906 87 V CB 1.185 32.985 31.823 -0.038 0.000 0.995 87 V HN 0.731 nan 8.190 nan 0.000 0.467 88 S N 4.442 120.122 115.700 -0.033 0.000 2.525 88 S HA 0.592 5.054 4.470 -0.014 0.000 0.278 88 S C 0.150 174.714 174.600 -0.060 0.000 1.234 88 S CA -0.407 57.771 58.200 -0.037 0.000 1.058 88 S CB 0.886 64.116 63.200 0.049 0.000 0.983 88 S HN 0.964 nan 8.310 nan 0.000 0.495 89 T N 2.259 116.764 114.554 -0.082 0.000 2.855 89 T HA 0.729 5.070 4.350 -0.014 0.000 0.281 89 T C -0.737 173.927 174.700 -0.060 0.000 1.007 89 T CA -0.752 61.301 62.100 -0.079 0.000 1.009 89 T CB 0.816 69.651 68.868 -0.056 0.000 0.983 89 T HN 0.371 nan 8.240 nan 0.000 0.455 90 I N 2.416 122.925 120.570 -0.102 0.000 2.476 90 I HA 0.301 4.463 4.170 -0.014 0.000 0.281 90 I C 0.202 176.350 176.117 0.051 0.000 1.040 90 I CA -0.734 60.545 61.300 -0.036 0.000 1.094 90 I CB 1.350 39.215 38.000 -0.226 0.000 1.219 90 I HN 0.937 nan 8.210 nan 0.000 0.450 91 C N 7.881 127.228 119.300 0.079 0.000 2.540 91 C HA 0.477 4.928 4.460 -0.014 0.000 0.377 91 C C 0.367 175.433 174.990 0.126 0.000 1.274 91 C CA -0.439 58.636 59.018 0.095 0.000 1.718 91 C CB -1.256 26.527 27.740 0.071 0.000 2.391 91 C HN 0.767 nan 8.230 nan 0.000 0.565 92 I N 7.905 128.569 120.570 0.157 0.000 2.382 92 I HA 0.576 4.737 4.170 -0.014 0.000 0.285 92 I C 0.906 177.088 176.117 0.109 0.000 1.007 92 I CA 1.215 62.608 61.300 0.154 0.000 1.142 92 I CB 0.682 38.809 38.000 0.212 0.000 1.289 92 I HN 1.015 nan 8.210 nan 0.000 0.453 93 G N 6.906 115.757 108.800 0.085 0.000 5.259 93 G HA2 -0.288 3.663 3.960 -0.014 0.000 0.288 93 G HA3 -0.288 3.663 3.960 -0.014 0.000 0.288 93 G C -0.243 174.698 174.900 0.069 0.000 1.534 93 G CA 0.472 45.614 45.100 0.069 0.000 1.031 93 G HN 0.792 nan 8.290 nan 0.000 0.724 94 M N 0.456 120.100 119.600 0.072 0.000 2.325 94 M HA 0.826 5.297 4.480 -0.014 0.000 0.285 94 M C -1.283 175.054 176.300 0.062 0.000 1.119 94 M CA 0.137 55.479 55.300 0.071 0.000 0.959 94 M CB 1.903 34.549 32.600 0.075 0.000 1.737 94 M HN 2.115 nan 8.290 nan 0.000 0.486 95 A N 3.529 126.378 122.820 0.049 0.000 2.410 95 A HA 0.989 5.300 4.320 -0.014 0.000 0.289 95 A C -1.134 176.447 177.584 -0.005 0.000 1.200 95 A CA 0.021 52.079 52.037 0.035 0.000 0.751 95 A CB 0.574 19.601 19.000 0.045 0.000 1.161 95 A HN 1.518 nan 8.150 nan 0.000 0.459 96 A N 1.679 124.483 122.820 -0.028 0.000 2.430 96 A HA 0.938 5.250 4.320 -0.014 0.000 0.300 96 A C 0.705 178.232 177.584 -0.095 0.000 1.124 96 A CA 0.290 52.256 52.037 -0.119 0.000 0.766 96 A CB 0.887 19.780 19.000 -0.178 0.000 1.328 96 A HN 2.467 nan 8.150 nan 0.000 0.424 97 S N -0.836 114.759 115.700 -0.174 0.000 3.711 97 S HA -0.267 4.194 4.470 -0.014 0.000 0.625 97 S C 1.641 176.277 174.600 0.059 0.000 2.458 97 S CA 1.618 59.803 58.200 -0.024 0.000 4.059 97 S CB -1.011 62.219 63.200 0.051 0.000 0.257 97 S HN 0.992 nan 8.310 nan 0.000 0.974 98 M N 1.304 120.932 119.600 0.047 0.000 2.143 98 M HA -0.111 4.360 4.480 -0.014 0.000 0.258 98 M C 2.357 178.747 176.300 0.150 0.000 1.071 98 M CA 2.386 57.728 55.300 0.071 0.000 1.088 98 M CB -2.478 30.130 32.600 0.014 0.000 1.360 98 M HN 0.787 nan 8.290 nan 0.000 0.404 99 G N -0.041 108.814 108.800 0.091 0.000 2.491 99 G HA2 -0.164 3.787 3.960 -0.014 0.000 0.218 99 G HA3 -0.164 3.787 3.960 -0.014 0.000 0.218 99 G C 1.676 176.639 174.900 0.104 0.000 1.180 99 G CA 1.698 46.850 45.100 0.088 0.000 0.774 99 G HN 0.570 nan 8.290 nan 0.000 0.562 100 A N 0.174 123.047 122.820 0.088 0.000 1.883 100 A HA 0.040 4.352 4.320 -0.014 0.000 0.217 100 A C 2.207 179.868 177.584 0.128 0.000 1.186 100 A CA 1.656 53.738 52.037 0.075 0.000 0.624 100 A CB -0.642 18.379 19.000 0.035 0.000 0.822 100 A HN 0.332 nan 8.150 nan 0.000 0.444 101 F N 0.474 120.438 119.950 0.022 0.000 2.043 101 F HA -0.228 4.292 4.527 -0.011 0.000 0.297 101 F C 2.128 177.985 175.800 0.095 0.000 1.121 101 F CA 2.091 60.118 58.000 0.044 0.000 1.199 101 F CB -0.368 38.644 39.000 0.020 0.000 0.968 101 F HN 0.145 nan 8.300 nan 0.000 0.478 102 L N -0.693 120.713 121.223 0.304 0.000 2.079 102 L HA -0.245 4.087 4.340 -0.014 0.000 0.210 102 L C 2.412 179.337 176.870 0.091 0.000 1.081 102 L CA 0.981 55.950 54.840 0.216 0.000 0.752 102 L CB -0.869 41.299 42.059 0.180 0.000 0.896 102 L HN 0.264 nan 8.230 nan 0.000 0.433 103 L N 0.425 121.685 121.223 0.062 0.000 2.042 103 L HA -0.173 4.158 4.340 -0.014 0.000 0.210 103 L C 2.544 179.398 176.870 -0.028 0.000 1.076 103 L CA 2.079 56.928 54.840 0.014 0.000 0.749 103 L CB -0.653 41.417 42.059 0.019 0.000 0.893 103 L HN 0.149 nan 8.230 nan 0.000 0.432 104 A N -0.962 121.829 122.820 -0.048 0.000 2.119 104 A HA 0.133 4.444 4.320 -0.014 0.000 0.217 104 A C 2.299 179.826 177.584 -0.094 0.000 1.153 104 A CA 1.135 53.114 52.037 -0.097 0.000 0.692 104 A CB -0.856 18.046 19.000 -0.163 0.000 0.799 104 A HN 0.549 nan 8.150 nan 0.000 0.458 105 A N -0.087 122.706 122.820 -0.046 0.000 2.119 105 A HA 0.411 4.723 4.320 -0.014 0.000 0.216 105 A C 1.535 179.058 177.584 -0.101 0.000 1.152 105 A CA 0.664 52.682 52.037 -0.032 0.000 0.708 105 A CB -0.965 18.066 19.000 0.052 0.000 0.805 105 A HN 0.721 nan 8.150 nan 0.000 0.460 106 G N 0.144 108.893 108.800 -0.084 0.000 2.562 106 G HA2 0.285 4.236 3.960 -0.014 0.000 0.233 106 G HA3 0.285 4.236 3.960 -0.014 0.000 0.233 106 G C 0.003 174.834 174.900 -0.115 0.000 1.266 106 G CA -0.004 45.036 45.100 -0.100 0.000 0.852 106 G HN 0.391 nan 8.290 nan 0.000 0.581 107 E N 0.580 120.714 120.200 -0.109 0.000 2.729 107 E HA -0.025 4.317 4.350 -0.014 0.000 0.246 107 E C 0.600 177.130 176.600 -0.117 0.000 0.984 107 E CA 0.124 56.464 56.400 -0.100 0.000 0.951 107 E CB 0.246 29.898 29.700 -0.081 0.000 0.914 107 E HN 0.310 nan 8.360 nan 0.000 0.509 108 K N 3.470 123.810 120.400 -0.100 0.000 2.504 108 K HA 0.136 4.448 4.320 -0.014 0.000 0.278 108 K C 1.052 177.587 176.600 -0.109 0.000 1.025 108 K CA 1.610 57.837 56.287 -0.101 0.000 1.093 108 K CB -0.155 32.301 32.500 -0.073 0.000 0.873 108 K HN 0.744 nan 8.250 nan 0.000 0.483 109 G N 3.403 112.117 108.800 -0.143 0.000 2.232 109 G HA2 -0.257 3.695 3.960 -0.014 0.000 0.226 109 G HA3 -0.257 3.695 3.960 -0.014 0.000 0.226 109 G C 0.264 175.025 174.900 -0.231 0.000 0.996 109 G CA 0.271 45.291 45.100 -0.134 0.000 0.626 109 G HN 0.561 nan 8.290 nan 0.000 0.509 110 K N 0.245 120.440 120.400 -0.341 0.000 2.792 110 K HA 0.291 4.603 4.320 -0.014 0.000 0.207 110 K C 0.238 176.322 176.600 -0.860 0.000 1.103 110 K CA -0.396 55.536 56.287 -0.592 0.000 1.048 110 K CB 0.760 33.171 32.500 -0.148 0.000 0.777 110 K HN 0.198 nan 8.250 nan 0.000 0.468 111 R N 1.189 121.226 120.500 -0.772 0.000 2.278 111 R HA 0.276 4.608 4.340 -0.014 0.000 0.322 111 R C -0.842 175.158 176.300 -0.500 0.000 1.058 111 R CA -0.416 55.394 56.100 -0.483 0.000 0.991 111 R CB 0.375 30.526 30.300 -0.248 0.000 1.140 111 R HN 0.071 nan 8.270 nan 0.000 0.518 112 Y N 0.687 120.964 120.300 -0.038 0.000 2.565 112 Y HA 0.772 5.314 4.550 -0.013 0.000 0.325 112 Y C 0.526 176.421 175.900 -0.009 0.000 1.221 112 Y CA -1.120 56.967 58.100 -0.022 0.000 1.316 112 Y CB 1.345 39.788 38.460 -0.027 0.000 1.404 112 Y HN 0.460 nan 8.280 nan 0.000 0.527 113 A N 0.582 123.519 122.820 0.196 0.000 2.577 113 A HA 0.586 4.897 4.320 -0.014 0.000 0.297 113 A C -1.610 176.043 177.584 0.114 0.000 1.060 113 A CA -0.802 51.310 52.037 0.125 0.000 0.697 113 A CB 0.840 19.892 19.000 0.087 0.000 1.281 113 A HN 0.663 nan 8.150 nan 0.000 0.402 114 L N 2.002 123.286 121.223 0.101 0.000 2.456 114 L HA 0.267 4.599 4.340 -0.014 0.000 0.257 114 L C -1.336 175.573 176.870 0.064 0.000 1.162 114 L CA -1.822 53.067 54.840 0.081 0.000 0.808 114 L CB 0.698 42.807 42.059 0.083 0.000 1.136 114 L HN 0.516 nan 8.230 nan 0.000 0.466 115 P HA -0.226 nan 4.420 nan 0.000 0.219 115 P C 0.269 177.593 177.300 0.041 0.000 1.159 115 P CA 1.785 64.910 63.100 0.042 0.000 0.944 115 P CB 0.071 31.791 31.700 0.033 0.000 0.792 116 N N -1.735 116.988 118.700 0.040 0.000 2.295 116 N HA 0.103 4.835 4.740 -0.014 0.000 0.221 116 N C -0.179 175.358 175.510 0.045 0.000 1.129 116 N CA 0.010 53.082 53.050 0.037 0.000 0.836 116 N CB -0.134 38.370 38.487 0.029 0.000 1.040 116 N HN 0.040 nan 8.380 nan 0.000 0.494 117 S N 0.649 116.382 115.700 0.054 0.000 2.589 117 S HA 0.083 4.545 4.470 -0.014 0.000 0.265 117 S C 0.231 174.867 174.600 0.061 0.000 1.342 117 S CA -0.101 58.136 58.200 0.062 0.000 1.005 117 S CB 1.006 64.248 63.200 0.071 0.000 0.909 117 S HN 0.308 nan 8.310 nan 0.000 0.555 118 E N 0.372 120.613 120.200 0.068 0.000 2.314 118 E HA 0.589 4.930 4.350 -0.014 0.000 0.272 118 E C -1.958 174.687 176.600 0.076 0.000 0.884 118 E CA -0.569 55.881 56.400 0.082 0.000 0.753 118 E CB 1.494 31.256 29.700 0.103 0.000 1.213 118 E HN 0.336 nan 8.360 nan 0.000 0.432 119 V N 4.622 124.572 119.914 0.059 0.000 2.638 119 V HA 0.510 4.622 4.120 -0.014 0.000 0.306 119 V C -0.547 175.504 176.094 -0.073 0.000 1.052 119 V CA -0.777 61.525 62.300 0.003 0.000 0.885 119 V CB 1.904 33.724 31.823 -0.005 0.000 0.999 119 V HN 0.715 nan 8.190 nan 0.000 0.424 120 M N 7.042 126.533 119.600 -0.182 0.000 2.393 120 M HA 0.678 5.150 4.480 -0.014 0.000 0.299 120 M C -1.528 174.559 176.300 -0.355 0.000 1.103 120 M CA -0.527 54.514 55.300 -0.431 0.000 0.910 120 M CB 1.882 33.945 32.600 -0.895 0.000 1.659 120 M HN 0.792 nan 8.290 nan 0.000 0.445 121 I N 2.104 122.482 120.570 -0.320 0.000 2.740 121 I HA 0.827 4.989 4.170 -0.014 0.000 0.303 121 I C -1.214 174.848 176.117 -0.093 0.000 1.044 121 I CA -0.554 60.649 61.300 -0.162 0.000 1.064 121 I CB 2.544 40.501 38.000 -0.072 0.000 1.249 121 I HN 0.956 nan 8.210 nan 0.000 0.433 122 H N 1.799 120.812 119.070 -0.094 0.000 2.935 122 H HA 0.301 4.852 4.556 -0.008 0.000 0.297 122 H C -1.806 173.491 175.328 -0.051 0.000 1.423 122 H CA -1.217 54.782 56.048 -0.082 0.000 1.161 122 H CB 1.151 30.850 29.762 -0.106 0.000 1.841 122 H HN 0.852 nan 8.280 nan 0.000 0.506 123 Q N 0.885 120.635 119.800 -0.084 0.000 2.417 123 Q HA 0.416 4.748 4.340 -0.014 0.000 0.241 123 Q C -2.478 173.298 176.000 -0.374 0.000 1.008 123 Q CA -1.738 53.966 55.803 -0.164 0.000 0.901 123 Q CB 0.579 29.252 28.738 -0.109 0.000 1.259 123 Q HN 0.369 nan 8.270 nan 0.000 0.489 124 P HA 0.026 nan 4.420 nan 0.000 0.267 124 P C -1.084 176.081 177.300 -0.226 0.000 1.200 124 P CA 0.255 63.215 63.100 -0.233 0.000 0.772 124 P CB 0.429 32.038 31.700 -0.150 0.000 0.855 125 L N 1.717 122.827 121.223 -0.189 0.000 2.334 125 L HA 0.864 5.196 4.340 -0.014 0.000 0.273 125 L C 0.875 177.696 176.870 -0.083 0.000 1.013 125 L CA -0.152 54.610 54.840 -0.130 0.000 0.816 125 L CB 2.049 44.044 42.059 -0.106 0.000 1.278 125 L HN 0.561 nan 8.230 nan 0.000 0.431 126 G N 0.350 109.113 108.800 -0.062 0.000 2.561 126 G HA2 0.693 4.645 3.960 -0.014 0.000 0.310 126 G HA3 0.693 4.645 3.960 -0.014 0.000 0.310 126 G C -1.538 173.340 174.900 -0.036 0.000 1.292 126 G CA -0.086 44.986 45.100 -0.047 0.000 0.811 126 G HN 0.851 nan 8.290 nan 0.000 0.482 127 G N -1.529 107.253 108.800 -0.030 0.000 2.755 127 G HA2 0.799 4.750 3.960 -0.014 0.000 0.297 127 G HA3 0.799 4.750 3.960 -0.014 0.000 0.297 127 G C -0.893 173.994 174.900 -0.022 0.000 1.441 127 G CA 0.652 45.738 45.100 -0.024 0.000 0.964 127 G HN 1.670 nan 8.290 nan 0.000 0.540 128 A N 0.433 123.241 122.820 -0.019 0.000 2.354 128 A HA 0.959 5.271 4.320 -0.014 0.000 0.321 128 A C -0.588 176.988 177.584 -0.014 0.000 1.125 128 A CA -0.795 51.232 52.037 -0.017 0.000 0.799 128 A CB 2.352 21.341 19.000 -0.017 0.000 1.293 128 A HN 1.005 nan 8.150 nan 0.000 0.452 129 Q N -0.392 119.401 119.800 -0.012 0.000 2.380 129 Q HA 0.527 4.859 4.340 -0.014 0.000 0.245 129 Q C -0.393 175.601 176.000 -0.009 0.000 0.893 129 Q CA 0.759 56.556 55.803 -0.010 0.000 0.922 129 Q CB 1.260 29.992 28.738 -0.010 0.000 1.432 129 Q HN 2.407 nan 8.270 nan 0.000 0.434 130 G N 2.321 111.115 108.800 -0.009 0.000 2.240 130 G HA2 -0.044 3.907 3.960 -0.014 0.000 0.199 130 G HA3 -0.044 3.907 3.960 -0.014 0.000 0.199 130 G C -1.265 173.630 174.900 -0.008 0.000 1.342 130 G CA -0.678 44.417 45.100 -0.008 0.000 1.145 130 G HN 0.554 nan 8.290 nan 0.000 0.477 131 Q N 0.249 120.045 119.800 -0.007 0.000 2.368 131 Q HA 0.512 4.843 4.340 -0.014 0.000 0.237 131 Q C 1.744 177.740 176.000 -0.008 0.000 0.987 131 Q CA 0.055 55.854 55.803 -0.007 0.000 0.896 131 Q CB 1.449 30.183 28.738 -0.007 0.000 1.241 131 Q HN 1.080 nan 8.270 nan 0.000 0.485 132 A N 2.099 124.915 122.820 -0.007 0.000 1.896 132 A HA -0.277 4.034 4.320 -0.014 0.000 0.220 132 A C 2.079 179.658 177.584 -0.008 0.000 1.206 132 A CA 2.650 54.682 52.037 -0.008 0.000 0.647 132 A CB -1.200 17.796 19.000 -0.007 0.000 0.828 132 A HN 0.878 nan 8.150 nan 0.000 0.455 133 T N -0.404 114.146 114.554 -0.008 0.000 2.570 133 T HA -0.228 4.113 4.350 -0.014 0.000 0.266 133 T C 1.780 176.475 174.700 -0.010 0.000 1.071 133 T CA 1.913 64.008 62.100 -0.008 0.000 1.172 133 T CB -0.439 68.424 68.868 -0.008 0.000 0.864 133 T HN 0.671 nan 8.240 nan 0.000 0.421 134 E N 0.186 120.381 120.200 -0.010 0.000 2.114 134 E HA -0.152 4.190 4.350 -0.014 0.000 0.199 134 E C 2.161 178.754 176.600 -0.012 0.000 1.008 134 E CA 1.253 57.646 56.400 -0.011 0.000 0.810 134 E CB -0.333 29.361 29.700 -0.010 0.000 0.739 134 E HN 0.509 nan 8.360 nan 0.000 0.456 135 I N 0.665 121.228 120.570 -0.012 0.000 2.315 135 I HA -0.245 3.917 4.170 -0.014 0.000 0.248 135 I C 2.616 178.725 176.117 -0.014 0.000 1.117 135 I CA 1.050 62.342 61.300 -0.013 0.000 1.404 135 I CB -0.218 37.775 38.000 -0.012 0.000 1.071 135 I HN 0.156 nan 8.210 nan 0.000 0.419 136 E N 1.501 121.693 120.200 -0.013 0.000 2.077 136 E HA -0.228 4.113 4.350 -0.014 0.000 0.193 136 E C 2.291 178.882 176.600 -0.015 0.000 0.989 136 E CA 1.328 57.720 56.400 -0.013 0.000 0.800 136 E CB 0.155 29.848 29.700 -0.011 0.000 0.746 136 E HN 0.302 nan 8.360 nan 0.000 0.452 137 I N 1.487 122.048 120.570 -0.014 0.000 2.208 137 I HA -0.249 3.913 4.170 -0.014 0.000 0.245 137 I C 2.558 178.664 176.117 -0.018 0.000 1.097 137 I CA 1.494 62.785 61.300 -0.015 0.000 1.363 137 I CB -1.787 36.205 38.000 -0.014 0.000 1.051 137 I HN 0.176 nan 8.210 nan 0.000 0.413 138 A N 0.725 123.533 122.820 -0.019 0.000 1.897 138 A HA 0.067 4.379 4.320 -0.014 0.000 0.215 138 A C 2.581 180.149 177.584 -0.026 0.000 1.181 138 A CA 1.556 53.579 52.037 -0.023 0.000 0.620 138 A CB -0.714 18.273 19.000 -0.022 0.000 0.821 138 A HN 0.393 nan 8.150 nan 0.000 0.443 139 A N -0.025 122.781 122.820 -0.023 0.000 1.902 139 A HA -0.152 4.160 4.320 -0.014 0.000 0.217 139 A C 2.110 179.679 177.584 -0.025 0.000 1.181 139 A CA 1.811 53.833 52.037 -0.025 0.000 0.623 139 A CB -0.432 18.555 19.000 -0.021 0.000 0.818 139 A HN 0.504 nan 8.150 nan 0.000 0.443 140 K N -0.860 119.527 120.400 -0.022 0.000 2.097 140 K HA -0.148 4.163 4.320 -0.014 0.000 0.206 140 K C 2.420 179.005 176.600 -0.025 0.000 1.049 140 K CA 1.359 57.634 56.287 -0.021 0.000 0.933 140 K CB -0.164 32.325 32.500 -0.018 0.000 0.717 140 K HN 0.457 nan 8.250 nan 0.000 0.442 141 R N 1.306 121.790 120.500 -0.027 0.000 2.064 141 R HA -0.100 4.231 4.340 -0.014 0.000 0.228 141 R C 2.325 178.601 176.300 -0.039 0.000 1.144 141 R CA 1.416 57.497 56.100 -0.031 0.000 0.932 141 R CB -0.475 29.806 30.300 -0.031 0.000 0.833 141 R HN 0.193 nan 8.270 nan 0.000 0.429 142 I N 1.223 121.768 120.570 -0.042 0.000 2.194 142 I HA -0.335 3.826 4.170 -0.014 0.000 0.246 142 I C 2.109 178.194 176.117 -0.052 0.000 1.093 142 I CA 1.410 62.678 61.300 -0.053 0.000 1.355 142 I CB -0.053 37.915 38.000 -0.054 0.000 1.046 142 I HN 0.327 nan 8.210 nan 0.000 0.413 143 L N 0.165 121.362 121.223 -0.042 0.000 2.042 143 L HA -0.271 4.061 4.340 -0.014 0.000 0.210 143 L C 2.505 179.354 176.870 -0.035 0.000 1.076 143 L CA 1.412 56.230 54.840 -0.037 0.000 0.749 143 L CB -0.534 41.508 42.059 -0.028 0.000 0.893 143 L HN 0.337 nan 8.230 nan 0.000 0.432 144 L N -0.912 120.290 121.223 -0.034 0.000 2.056 144 L HA -0.230 4.102 4.340 -0.014 0.000 0.207 144 L C 2.533 179.378 176.870 -0.042 0.000 1.078 144 L CA 1.079 55.900 54.840 -0.032 0.000 0.749 144 L CB -0.499 41.542 42.059 -0.029 0.000 0.901 144 L HN 0.260 nan 8.230 nan 0.000 0.433 145 L N -0.269 120.921 121.223 -0.055 0.000 2.012 145 L HA -0.261 4.071 4.340 -0.014 0.000 0.210 145 L C 2.977 179.797 176.870 -0.083 0.000 1.073 145 L CA 1.374 56.167 54.840 -0.077 0.000 0.748 145 L CB -0.521 41.485 42.059 -0.088 0.000 0.891 145 L HN 0.293 nan 8.230 nan 0.000 0.431 146 R N 0.310 120.767 120.500 -0.071 0.000 2.080 146 R HA -0.263 4.069 4.340 -0.014 0.000 0.236 146 R C 1.959 178.237 176.300 -0.036 0.000 1.137 146 R CA 2.545 58.608 56.100 -0.062 0.000 0.943 146 R CB -0.539 29.730 30.300 -0.053 0.000 0.846 146 R HN 0.329 nan 8.270 nan 0.000 0.431 147 D N 0.079 120.463 120.400 -0.028 0.000 2.104 147 D HA -0.215 4.416 4.640 -0.014 0.000 0.194 147 D C 2.005 178.301 176.300 -0.007 0.000 0.994 147 D CA 1.930 55.922 54.000 -0.012 0.000 0.830 147 D CB -0.031 40.762 40.800 -0.013 0.000 0.959 147 D HN 0.277 nan 8.370 nan 0.000 0.452 148 K N -0.191 120.196 120.400 -0.022 0.000 2.009 148 K HA -0.148 4.164 4.320 -0.014 0.000 0.210 148 K C 2.312 178.910 176.600 -0.003 0.000 1.049 148 K CA 1.271 57.546 56.287 -0.020 0.000 0.929 148 K CB -0.258 32.216 32.500 -0.044 0.000 0.714 148 K HN 0.199 nan 8.250 nan 0.000 0.440 149 L N 1.060 122.262 121.223 -0.036 0.000 2.017 149 L HA -0.235 4.096 4.340 -0.014 0.000 0.208 149 L C 2.297 179.276 176.870 0.182 0.000 1.073 149 L CA 1.257 56.106 54.840 0.015 0.000 0.745 149 L CB -0.846 41.093 42.059 -0.200 0.000 0.894 149 L HN 0.331 nan 8.230 nan 0.000 0.432 150 N N 0.632 119.391 118.700 0.098 0.000 2.094 150 N HA -0.213 4.519 4.740 -0.014 0.000 0.191 150 N C 1.764 177.325 175.510 0.085 0.000 1.023 150 N CA 1.472 54.584 53.050 0.102 0.000 0.857 150 N CB -0.238 38.283 38.487 0.057 0.000 1.013 150 N HN 0.393 nan 8.380 nan 0.000 0.426 151 K N 0.543 120.979 120.400 0.060 0.000 2.032 151 K HA -0.054 4.258 4.320 -0.014 0.000 0.209 151 K C 2.106 178.732 176.600 0.044 0.000 1.048 151 K CA 0.901 57.212 56.287 0.041 0.000 0.927 151 K CB -0.204 32.314 32.500 0.028 0.000 0.712 151 K HN -0.032 nan 8.250 nan 0.000 0.441 152 V N 2.024 121.981 119.914 0.073 0.000 2.287 152 V HA -0.261 3.850 4.120 -0.014 0.000 0.248 152 V C 2.276 178.341 176.094 -0.049 0.000 1.053 152 V CA 1.603 63.926 62.300 0.039 0.000 1.027 152 V CB -0.433 31.448 31.823 0.096 0.000 0.646 152 V HN 0.324 nan 8.190 nan 0.000 0.447 153 L N -0.258 120.953 121.223 -0.019 0.000 2.042 153 L HA -0.215 4.117 4.340 -0.014 0.000 0.210 153 L C 2.735 179.583 176.870 -0.037 0.000 1.076 153 L CA 1.695 56.491 54.840 -0.074 0.000 0.749 153 L CB -0.715 41.382 42.059 0.064 0.000 0.893 153 L HN 0.409 nan 8.230 nan 0.000 0.432 154 A N -0.018 122.799 122.820 -0.005 0.000 1.873 154 A HA -0.289 4.022 4.320 -0.014 0.000 0.218 154 A C 2.051 179.611 177.584 -0.039 0.000 1.193 154 A CA 2.119 54.142 52.037 -0.023 0.000 0.629 154 A CB -0.597 18.398 19.000 -0.009 0.000 0.826 154 A HN 0.510 nan 8.150 nan 0.000 0.447 155 E N -0.828 119.356 120.200 -0.026 0.000 2.038 155 E HA -0.209 4.133 4.350 -0.014 0.000 0.195 155 E C 2.331 178.907 176.600 -0.040 0.000 1.000 155 E CA 1.205 57.591 56.400 -0.024 0.000 0.803 155 E CB -0.208 29.492 29.700 -0.000 0.000 0.750 155 E HN 0.366 nan 8.360 nan 0.000 0.448 156 R N 0.227 120.694 120.500 -0.056 0.000 2.105 156 R HA -0.102 4.229 4.340 -0.014 0.000 0.239 156 R C 2.551 178.808 176.300 -0.072 0.000 1.135 156 R CA 1.899 57.956 56.100 -0.072 0.000 0.967 156 R CB -1.367 28.861 30.300 -0.119 0.000 0.861 156 R HN 0.421 nan 8.270 nan 0.000 0.442 157 T N -4.012 110.497 114.554 -0.074 0.000 2.901 157 T HA 0.222 4.563 4.350 -0.014 0.000 0.252 157 T C 1.599 176.231 174.700 -0.113 0.000 1.035 157 T CA 1.169 63.217 62.100 -0.087 0.000 1.142 157 T CB 0.208 69.011 68.868 -0.108 0.000 0.869 157 T HN 0.373 nan 8.240 nan 0.000 0.442 158 G N 0.566 109.302 108.800 -0.108 0.000 2.231 158 G HA2 -0.159 3.792 3.960 -0.014 0.000 0.206 158 G HA3 -0.159 3.792 3.960 -0.014 0.000 0.206 158 G C 0.050 174.875 174.900 -0.126 0.000 0.996 158 G CA -0.209 44.831 45.100 -0.100 0.000 0.645 158 G HN 0.620 nan 8.290 nan 0.000 0.498 159 Q N 1.627 121.313 119.800 -0.189 0.000 2.421 159 Q HA 0.338 4.670 4.340 -0.014 0.000 0.255 159 Q C -2.114 173.819 176.000 -0.112 0.000 1.013 159 Q CA -0.851 54.823 55.803 -0.214 0.000 0.895 159 Q CB 0.799 29.318 28.738 -0.365 0.000 1.271 159 Q HN 0.414 nan 8.270 nan 0.000 0.460 160 P HA 0.018 nan 4.420 nan 0.000 0.278 160 P C 0.699 177.985 177.300 -0.023 0.000 1.238 160 P CA -0.380 62.694 63.100 -0.043 0.000 0.794 160 P CB 0.881 32.561 31.700 -0.034 0.000 0.955 161 L N 2.843 124.061 121.223 -0.009 0.000 2.034 161 L HA -0.265 4.067 4.340 -0.014 0.000 0.217 161 L C 2.248 179.128 176.870 0.016 0.000 1.077 161 L CA 2.114 56.959 54.840 0.008 0.000 0.769 161 L CB -1.054 41.010 42.059 0.008 0.000 0.890 161 L HN 0.324 nan 8.230 nan 0.000 0.435 162 E N -0.517 119.689 120.200 0.009 0.000 2.108 162 E HA -0.254 4.087 4.350 -0.014 0.000 0.203 162 E C 2.291 178.908 176.600 0.028 0.000 1.022 162 E CA 1.849 58.258 56.400 0.015 0.000 0.823 162 E CB -0.906 28.799 29.700 0.009 0.000 0.744 162 E HN 0.504 nan 8.360 nan 0.000 0.456 163 V N 1.848 121.777 119.914 0.026 0.000 2.261 163 V HA -0.239 3.873 4.120 -0.014 0.000 0.246 163 V C 2.454 178.610 176.094 0.104 0.000 1.047 163 V CA 1.355 63.688 62.300 0.054 0.000 1.015 163 V CB -0.420 31.415 31.823 0.019 0.000 0.642 163 V HN 0.194 nan 8.190 nan 0.000 0.446 164 I N 0.218 120.847 120.570 0.098 0.000 2.194 164 I HA -0.267 3.895 4.170 -0.014 0.000 0.246 164 I C 2.497 178.673 176.117 0.099 0.000 1.093 164 I CA 1.762 63.145 61.300 0.139 0.000 1.355 164 I CB -1.306 36.759 38.000 0.108 0.000 1.046 164 I HN 0.521 nan 8.210 nan 0.000 0.413 165 E N 0.381 120.620 120.200 0.064 0.000 2.012 165 E HA -0.265 4.077 4.350 -0.014 0.000 0.197 165 E C 2.317 178.942 176.600 0.042 0.000 1.007 165 E CA 1.382 57.808 56.400 0.044 0.000 0.816 165 E CB -0.344 29.373 29.700 0.029 0.000 0.762 165 E HN 0.405 nan 8.360 nan 0.000 0.451 166 R N 1.060 121.587 120.500 0.045 0.000 2.120 166 R HA -0.175 4.157 4.340 -0.014 0.000 0.234 166 R C 1.244 177.572 176.300 0.047 0.000 1.123 166 R CA 1.899 58.023 56.100 0.041 0.000 0.975 166 R CB -0.002 30.323 30.300 0.041 0.000 0.866 166 R HN 0.057 nan 8.270 nan 0.000 0.446 167 D N -0.731 119.710 120.400 0.070 0.000 2.269 167 D HA -0.073 4.559 4.640 -0.014 0.000 0.208 167 D C 1.125 177.438 176.300 0.022 0.000 0.963 167 D CA 1.560 55.596 54.000 0.059 0.000 0.864 167 D CB 0.346 41.221 40.800 0.125 0.000 0.936 167 D HN 0.430 nan 8.370 nan 0.000 0.505 168 T N -3.060 111.516 114.554 0.036 0.000 3.176 168 T HA 0.097 4.439 4.350 -0.014 0.000 0.263 168 T C 1.128 175.842 174.700 0.023 0.000 1.021 168 T CA -0.319 61.799 62.100 0.030 0.000 0.905 168 T CB 0.399 69.297 68.868 0.051 0.000 1.057 168 T HN -0.195 nan 8.240 nan 0.000 0.558 169 D N 2.050 122.461 120.400 0.018 0.000 2.149 169 D HA -0.066 4.565 4.640 -0.014 0.000 0.198 169 D C 0.863 177.168 176.300 0.009 0.000 0.990 169 D CA 1.049 55.055 54.000 0.009 0.000 0.839 169 D CB 0.323 41.130 40.800 0.013 0.000 0.948 169 D HN 0.513 nan 8.370 nan 0.000 0.460 170 R N -0.068 120.446 120.500 0.023 0.000 2.774 170 R HA 0.253 4.585 4.340 -0.014 0.000 0.272 170 R C -1.067 175.261 176.300 0.046 0.000 1.000 170 R CA -0.918 55.205 56.100 0.038 0.000 0.906 170 R CB 0.875 31.198 30.300 0.039 0.000 1.227 170 R HN -0.034 nan 8.270 nan 0.000 0.468 171 D N 1.994 122.436 120.400 0.069 0.000 2.772 171 D HA -0.126 4.506 4.640 -0.014 0.000 0.227 171 D C -0.349 175.907 176.300 -0.073 0.000 1.114 171 D CA 1.161 55.147 54.000 -0.023 0.000 0.832 171 D CB 0.289 41.112 40.800 0.038 0.000 1.154 171 D HN 0.404 nan 8.370 nan 0.000 0.514 172 N N 2.704 121.269 118.700 -0.225 0.000 2.518 172 N HA 0.223 4.955 4.740 -0.014 0.000 0.254 172 N C -1.216 174.116 175.510 -0.298 0.000 0.979 172 N CA -0.579 52.372 53.050 -0.166 0.000 0.930 172 N CB 0.577 38.971 38.487 -0.154 0.000 1.152 172 N HN 0.053 nan 8.380 nan 0.000 0.505 173 F N 2.557 122.469 119.950 -0.065 0.000 2.408 173 F HA 0.429 4.948 4.527 -0.013 0.000 0.344 173 F C 0.459 176.219 175.800 -0.066 0.000 1.112 173 F CA -0.351 57.611 58.000 -0.063 0.000 1.096 173 F CB 1.370 40.344 39.000 -0.043 0.000 1.129 173 F HN 0.164 nan 8.300 nan 0.000 0.486 174 K N 1.734 122.183 120.400 0.080 0.000 2.371 174 K HA 0.505 4.816 4.320 -0.014 0.000 0.251 174 K C -0.531 176.102 176.600 0.055 0.000 0.934 174 K CA -0.923 55.381 56.287 0.029 0.000 0.798 174 K CB 2.220 34.684 32.500 -0.060 0.000 1.204 174 K HN 0.674 nan 8.250 nan 0.000 0.427 175 S N 0.510 116.238 115.700 0.047 0.000 2.655 175 S HA 0.315 4.777 4.470 -0.014 0.000 0.265 175 S C 1.312 175.938 174.600 0.043 0.000 1.240 175 S CA -0.139 58.089 58.200 0.047 0.000 0.986 175 S CB 1.344 64.567 63.200 0.039 0.000 0.985 175 S HN 0.696 nan 8.310 nan 0.000 0.562 176 A N 0.877 123.724 122.820 0.045 0.000 1.892 176 A HA -0.126 4.186 4.320 -0.014 0.000 0.218 176 A C 2.011 179.623 177.584 0.046 0.000 1.188 176 A CA 2.088 54.153 52.037 0.047 0.000 0.631 176 A CB -1.444 17.586 19.000 0.050 0.000 0.822 176 A HN 0.899 nan 8.150 nan 0.000 0.447 177 E N 0.235 120.461 120.200 0.043 0.000 2.051 177 E HA -0.162 4.180 4.350 -0.014 0.000 0.192 177 E C 1.908 178.538 176.600 0.050 0.000 0.991 177 E CA 1.519 57.945 56.400 0.044 0.000 0.799 177 E CB -0.380 29.342 29.700 0.038 0.000 0.748 177 E HN 0.762 nan 8.360 nan 0.000 0.449 178 E N 0.365 120.593 120.200 0.047 0.000 2.160 178 E HA -0.210 4.131 4.350 -0.014 0.000 0.195 178 E C 1.992 178.632 176.600 0.067 0.000 0.991 178 E CA 1.017 57.448 56.400 0.052 0.000 0.810 178 E CB -0.191 29.527 29.700 0.031 0.000 0.742 178 E HN 0.297 nan 8.360 nan 0.000 0.466 179 A N 1.062 123.914 122.820 0.052 0.000 1.929 179 A HA -0.124 4.188 4.320 -0.014 0.000 0.216 179 A C 2.121 179.756 177.584 0.085 0.000 1.176 179 A CA 0.734 52.807 52.037 0.060 0.000 0.628 179 A CB -0.381 18.642 19.000 0.039 0.000 0.816 179 A HN 0.185 nan 8.150 nan 0.000 0.444 180 L N 0.358 121.620 121.223 0.065 0.000 2.017 180 L HA -0.145 4.187 4.340 -0.014 0.000 0.208 180 L C 2.176 179.083 176.870 0.062 0.000 1.073 180 L CA 2.375 57.246 54.840 0.053 0.000 0.745 180 L CB -0.853 41.233 42.059 0.045 0.000 0.894 180 L HN 0.528 nan 8.230 nan 0.000 0.432 181 E N -1.753 118.493 120.200 0.076 0.000 2.085 181 E HA -0.299 4.043 4.350 -0.014 0.000 0.194 181 E C 2.092 178.755 176.600 0.106 0.000 0.994 181 E CA 1.647 58.093 56.400 0.078 0.000 0.801 181 E CB -0.338 29.413 29.700 0.086 0.000 0.743 181 E HN 0.535 nan 8.360 nan 0.000 0.453 182 Y N -0.065 120.234 120.300 -0.002 0.000 2.352 182 Y HA -0.077 4.464 4.550 -0.015 0.000 0.292 182 Y C 1.522 177.412 175.900 -0.016 0.000 1.136 182 Y CA 1.575 59.672 58.100 -0.007 0.000 1.227 182 Y CB 0.429 38.886 38.460 -0.005 0.000 0.991 182 Y HN 0.143 nan 8.280 nan 0.000 0.545 183 G N -1.076 107.771 108.800 0.079 0.000 2.138 183 G HA2 -0.224 3.727 3.960 -0.014 0.000 0.193 183 G HA3 -0.224 3.727 3.960 -0.014 0.000 0.193 183 G C 0.774 175.686 174.900 0.020 0.000 0.998 183 G CA 0.286 45.386 45.100 -0.000 0.000 0.668 183 G HN 0.379 nan 8.290 nan 0.000 0.516 184 L N -0.027 121.239 121.223 0.072 0.000 2.127 184 L HA 0.381 4.713 4.340 -0.014 0.000 0.203 184 L C 1.840 178.703 176.870 -0.011 0.000 1.080 184 L CA 1.270 56.133 54.840 0.038 0.000 0.768 184 L CB -0.213 41.884 42.059 0.064 0.000 0.924 184 L HN 0.577 nan 8.230 nan 0.000 0.444 185 I N -4.967 115.600 120.570 -0.006 0.000 3.133 185 I HA 0.358 4.519 4.170 -0.014 0.000 0.311 185 I C -0.114 175.972 176.117 -0.052 0.000 1.072 185 I CA -0.792 60.483 61.300 -0.041 0.000 1.015 185 I CB 1.522 39.518 38.000 -0.006 0.000 1.233 185 I HN -0.164 nan 8.210 nan 0.000 0.473 186 D N 0.323 120.664 120.400 -0.098 0.000 2.463 186 D HA 0.140 4.772 4.640 -0.014 0.000 0.237 186 D C 0.156 176.454 176.300 -0.004 0.000 1.013 186 D CA 0.787 54.740 54.000 -0.078 0.000 0.910 186 D CB 1.066 41.772 40.800 -0.157 0.000 1.080 186 D HN 0.482 nan 8.370 nan 0.000 0.498 187 K N 0.483 120.913 120.400 0.051 0.000 2.551 187 K HA 0.436 4.748 4.320 -0.014 0.000 0.269 187 K C -1.763 174.948 176.600 0.186 0.000 0.949 187 K CA -0.555 55.819 56.287 0.145 0.000 0.849 187 K CB 2.225 34.867 32.500 0.237 0.000 1.411 187 K HN -0.205 nan 8.250 nan 0.000 0.432 188 I N 5.504 126.151 120.570 0.128 0.000 2.339 188 I HA 0.149 4.311 4.170 -0.014 0.000 0.290 188 I C 1.283 177.449 176.117 0.082 0.000 0.994 188 I CA -0.728 60.636 61.300 0.106 0.000 1.191 188 I CB 1.323 39.365 38.000 0.071 0.000 1.343 188 I HN 0.611 nan 8.210 nan 0.000 0.458 189 L N 4.361 125.624 121.223 0.067 0.000 1.841 189 L HA -0.141 4.191 4.340 -0.014 0.000 0.236 189 L C 1.495 178.367 176.870 0.004 0.000 1.083 189 L CA 1.544 56.387 54.840 0.005 0.000 0.910 189 L CB -0.666 41.381 42.059 -0.021 0.000 0.915 189 L HN 0.878 nan 8.230 nan 0.000 0.454 190 T N -3.746 110.812 114.554 0.007 0.000 13.113 190 T HA -0.232 4.110 4.350 -0.014 0.000 0.403 190 T C 0.091 174.790 174.700 -0.002 0.000 1.560 190 T CA 0.809 62.914 62.100 0.007 0.000 2.554 190 T CB -1.071 67.803 68.868 0.009 0.000 2.615 190 T HN 0.821 nan 8.240 nan 0.000 0.438 191 H N 1.343 120.405 119.070 -0.013 0.000 2.727 191 H HA 0.777 5.325 4.556 -0.014 0.000 0.330 191 H C 1.258 176.567 175.328 -0.032 0.000 0.986 191 H CA 0.062 56.100 56.048 -0.017 0.000 1.251 191 H CB 0.725 30.479 29.762 -0.013 0.000 1.493 191 H HN 0.427 nan 8.280 nan 0.000 0.515 192 L N 1.513 122.719 121.223 -0.028 0.000 1.967 192 L HA 0.300 4.631 4.340 -0.014 0.000 0.240 192 L C 2.080 178.922 176.870 -0.046 0.000 1.091 192 L CA 2.891 57.709 54.840 -0.037 0.000 0.836 192 L CB -2.328 39.721 42.059 -0.017 0.000 0.912 192 L HN 2.272 nan 8.230 nan 0.000 0.433 193 E N 0.000 120.182 120.200 -0.030 0.000 2.725 193 E HA 0.000 4.342 4.350 -0.014 0.000 0.291 193 E CA 0.000 56.384 56.400 -0.027 0.000 0.976 193 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 193 E HN 0.000 nan 8.360 nan 0.000 0.440