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 3f1h_1_N DATA FIRST_RESID 25 DATA SEQUENCE KTYVPKQVEP RWVLIDAEGK TLGRLATKIA TLLRGKHRPD WTPNVAMGDF DATA SEQUENCE VVVVNADKIR VTGKKLEQKI YTRYSGYPGG LKKIPLEKML ATHPERVLEH DATA SEQUENCE AVKGMLPKGP LGRRLFKRLK VYAGPDHPHQ AQRPEKL 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 25 K HA 0.000 nan 4.320 nan 0.000 0.191 25 K C 0.000 176.624 176.600 0.041 0.000 0.988 25 K CA 0.000 56.303 56.287 0.027 0.000 0.838 25 K CB 0.000 32.511 32.500 0.019 0.000 1.064 26 T N 2.660 117.239 114.554 0.043 0.000 2.704 26 T HA -0.240 4.110 4.350 0.000 0.000 0.251 26 T C -0.120 174.632 174.700 0.086 0.000 1.019 26 T CA 0.807 62.946 62.100 0.065 0.000 1.146 26 T CB -0.214 68.679 68.868 0.043 0.000 1.043 26 T HN 0.342 nan 8.240 nan 0.000 0.466 27 Y N 4.226 124.525 120.300 -0.001 0.000 2.465 27 Y HA 0.374 4.924 4.550 0.000 0.000 0.331 27 Y C -0.198 175.693 175.900 -0.015 0.000 1.102 27 Y CA -0.577 57.519 58.100 -0.006 0.000 1.358 27 Y CB 0.399 38.858 38.460 -0.000 0.000 1.213 27 Y HN 0.372 nan 8.280 nan 0.000 0.525 28 V N 10.130 129.628 119.914 -0.694 0.000 2.394 28 V HA 0.326 4.446 4.120 0.000 0.000 0.282 28 V C -1.927 173.434 176.094 -1.223 0.000 1.031 28 V CA -1.951 59.907 62.300 -0.737 0.000 0.881 28 V CB 1.326 32.929 31.823 -0.367 0.000 0.982 28 V HN 0.753 nan 8.190 nan 0.000 0.451 29 P HA 0.276 nan 4.420 nan 0.000 0.274 29 P C -0.762 176.408 177.300 -0.217 0.000 1.231 29 P CA -0.460 62.363 63.100 -0.461 0.000 0.790 29 P CB 1.220 32.827 31.700 -0.154 0.000 0.951 30 K N 0.870 121.245 120.400 -0.041 0.000 2.632 30 K HA 0.255 4.575 4.320 0.000 0.000 0.267 30 K C 0.648 177.240 176.600 -0.013 0.000 1.028 30 K CA -0.776 55.497 56.287 -0.024 0.000 1.045 30 K CB -0.005 32.512 32.500 0.029 0.000 1.400 30 K HN 0.398 nan 8.250 nan 0.000 0.522 31 Q N 1.987 121.784 119.800 -0.004 0.000 2.257 31 Q HA 0.054 4.394 4.340 0.000 0.000 0.273 31 Q C 0.629 176.641 176.000 0.022 0.000 1.153 31 Q CA 0.060 55.864 55.803 0.002 0.000 0.922 31 Q CB -0.533 28.210 28.738 0.008 0.000 1.242 31 Q HN 0.437 nan 8.270 nan 0.000 0.409 32 V N 0.791 120.717 119.914 0.020 0.000 4.089 32 V HA 0.472 4.592 4.120 0.000 0.000 0.267 32 V C 0.168 176.293 176.094 0.052 0.000 0.997 32 V CA -0.527 61.796 62.300 0.038 0.000 0.788 32 V CB 0.438 32.281 31.823 0.033 0.000 1.175 32 V HN 0.680 nan 8.190 nan 0.000 0.383 33 E N -0.033 120.207 120.200 0.067 0.000 2.321 33 E HA 0.539 4.889 4.350 0.000 0.000 0.278 33 E C -2.980 173.690 176.600 0.116 0.000 0.902 33 E CA -1.834 54.623 56.400 0.095 0.000 0.758 33 E CB 1.814 31.573 29.700 0.099 0.000 1.213 33 E HN 0.775 nan 8.360 nan 0.000 0.426 34 P HA 0.011 nan 4.420 nan 0.000 0.262 34 P C -0.898 176.508 177.300 0.177 0.000 1.182 34 P CA 0.101 63.307 63.100 0.176 0.000 0.761 34 P CB 0.418 32.299 31.700 0.302 0.000 0.795 35 R N 3.843 124.422 120.500 0.131 0.000 2.278 35 R HA 0.203 4.543 4.340 0.000 0.000 0.322 35 R C -0.715 175.692 176.300 0.177 0.000 1.058 35 R CA -0.693 55.515 56.100 0.181 0.000 0.991 35 R CB 0.068 30.460 30.300 0.154 0.000 1.140 35 R HN 0.339 nan 8.270 nan 0.000 0.518 36 W N 3.534 124.928 121.300 0.157 0.000 2.193 36 W HA 0.153 4.813 4.660 0.000 0.000 0.338 36 W C 0.259 176.821 176.519 0.072 0.000 1.310 36 W CA -0.014 57.413 57.345 0.136 0.000 1.243 36 W CB 0.432 29.913 29.460 0.035 0.000 1.165 36 W HN 0.143 nan 8.180 nan 0.000 0.566 37 V N 3.673 123.740 119.914 0.255 0.000 3.229 37 V HA 0.531 4.651 4.120 0.000 0.000 0.310 37 V C -0.639 175.516 176.094 0.102 0.000 1.206 37 V CA -1.338 61.042 62.300 0.132 0.000 1.051 37 V CB 1.905 33.760 31.823 0.053 0.000 1.183 37 V HN 0.336 nan 8.190 nan 0.000 0.466 38 L N 2.384 123.632 121.223 0.043 0.000 2.617 38 L HA 0.466 4.806 4.340 0.000 0.000 0.259 38 L C -1.128 175.748 176.870 0.009 0.000 0.995 38 L CA -0.017 54.825 54.840 0.003 0.000 0.899 38 L CB 1.093 43.134 42.059 -0.031 0.000 1.181 38 L HN 0.462 nan 8.230 nan 0.000 0.437 39 I N 2.478 123.055 120.570 0.011 0.000 2.581 39 I HA 0.102 4.272 4.170 0.000 0.000 0.288 39 I C 1.020 177.150 176.117 0.021 0.000 1.047 39 I CA 0.158 61.465 61.300 0.012 0.000 1.374 39 I CB 1.592 39.596 38.000 0.007 0.000 1.423 39 I HN 0.608 nan 8.210 nan 0.000 0.549 40 D N 4.064 124.477 120.400 0.022 0.000 1.851 40 D HA 0.299 4.939 4.640 0.000 0.000 0.309 40 D C 0.749 177.070 176.300 0.036 0.000 1.070 40 D CA 1.609 55.627 54.000 0.030 0.000 0.876 40 D CB 0.610 41.426 40.800 0.026 0.000 1.147 40 D HN 0.652 nan 8.370 nan 0.000 0.392 41 A N -1.559 121.282 122.820 0.035 0.000 3.421 41 A HA 0.029 4.349 4.320 0.000 0.000 0.192 41 A C -0.551 177.054 177.584 0.035 0.000 1.395 41 A CA 0.380 52.440 52.037 0.038 0.000 1.256 41 A CB -1.243 17.787 19.000 0.050 0.000 0.943 41 A HN 0.550 nan 8.150 nan 0.000 0.399 42 E N 0.456 120.677 120.200 0.035 0.000 2.465 42 E HA 0.392 4.742 4.350 0.000 0.000 0.260 42 E C 1.094 177.710 176.600 0.026 0.000 0.980 42 E CA 0.397 56.816 56.400 0.031 0.000 0.927 42 E CB 0.397 30.115 29.700 0.030 0.000 0.934 42 E HN 1.918 nan 8.360 nan 0.000 0.459 43 G N 3.171 111.986 108.800 0.024 0.000 2.417 43 G HA2 -0.307 3.653 3.960 0.000 0.000 0.233 43 G HA3 -0.307 3.653 3.960 0.000 0.000 0.233 43 G C 0.069 174.981 174.900 0.020 0.000 1.103 43 G CA 0.205 45.318 45.100 0.020 0.000 0.647 43 G HN 0.531 nan 8.290 nan 0.000 0.512 44 K N 2.186 122.598 120.400 0.022 0.000 2.485 44 K HA 0.294 4.614 4.320 0.000 0.000 0.277 44 K C 0.300 176.914 176.600 0.023 0.000 0.990 44 K CA 0.547 56.846 56.287 0.020 0.000 0.994 44 K CB 0.086 32.598 32.500 0.020 0.000 0.906 44 K HN 0.337 nan 8.250 nan 0.000 0.488 45 T N 3.626 118.193 114.554 0.021 0.000 2.870 45 T HA 0.005 4.355 4.350 0.000 0.000 0.300 45 T C 1.668 176.386 174.700 0.030 0.000 0.989 45 T CA -0.583 61.531 62.100 0.024 0.000 1.139 45 T CB 0.699 69.579 68.868 0.020 0.000 0.920 45 T HN 0.475 nan 8.240 nan 0.000 0.537 46 L N 4.803 126.050 121.223 0.039 0.000 1.965 46 L HA -0.100 4.240 4.340 0.000 0.000 0.226 46 L C 2.513 179.409 176.870 0.044 0.000 1.083 46 L CA 2.721 57.591 54.840 0.049 0.000 0.790 46 L CB -1.362 40.737 42.059 0.066 0.000 0.898 46 L HN 0.809 nan 8.230 nan 0.000 0.439 47 G N -0.784 108.042 108.800 0.043 0.000 2.514 47 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 47 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 47 G C 1.572 176.487 174.900 0.025 0.000 1.198 47 G CA 1.001 46.123 45.100 0.037 0.000 0.780 47 G HN 0.446 nan 8.290 nan 0.000 0.565 48 R N -0.122 120.390 120.500 0.020 0.000 2.127 48 R HA -0.034 4.306 4.340 0.000 0.000 0.238 48 R C 2.432 178.737 176.300 0.009 0.000 1.134 48 R CA 1.048 57.155 56.100 0.012 0.000 0.975 48 R CB -1.030 29.276 30.300 0.010 0.000 0.865 48 R HN 0.449 nan 8.270 nan 0.000 0.447 49 L N 1.125 122.356 121.223 0.014 0.000 2.005 49 L HA -0.003 4.337 4.340 0.000 0.000 0.207 49 L C 2.358 179.232 176.870 0.006 0.000 1.072 49 L CA 1.978 56.824 54.840 0.010 0.000 0.744 49 L CB -1.120 40.949 42.059 0.016 0.000 0.895 49 L HN 0.139 nan 8.230 nan 0.000 0.433 50 A N -1.157 121.672 122.820 0.015 0.000 1.903 50 A HA -0.304 4.016 4.320 0.000 0.000 0.219 50 A C 2.275 179.863 177.584 0.007 0.000 1.191 50 A CA 2.766 54.812 52.037 0.015 0.000 0.638 50 A CB -1.485 17.533 19.000 0.031 0.000 0.823 50 A HN 0.556 nan 8.150 nan 0.000 0.451 51 T N -0.294 114.263 114.554 0.006 0.000 2.536 51 T HA -0.224 4.126 4.350 0.000 0.000 0.263 51 T C 2.092 176.784 174.700 -0.013 0.000 1.115 51 T CA 1.834 63.932 62.100 -0.002 0.000 1.180 51 T CB -0.267 68.599 68.868 -0.003 0.000 0.864 51 T HN 0.376 nan 8.240 nan 0.000 0.419 52 K N 0.606 120.995 120.400 -0.017 0.000 2.034 52 K HA -0.095 4.225 4.320 0.000 0.000 0.214 52 K C 2.297 178.875 176.600 -0.036 0.000 1.051 52 K CA 1.477 57.745 56.287 -0.030 0.000 0.931 52 K CB -0.910 31.572 32.500 -0.031 0.000 0.715 52 K HN 0.428 nan 8.250 nan 0.000 0.446 53 I N 0.596 121.149 120.570 -0.029 0.000 2.087 53 I HA -0.359 3.811 4.170 0.000 0.000 0.240 53 I C 2.418 178.515 176.117 -0.034 0.000 1.054 53 I CA 1.618 62.897 61.300 -0.035 0.000 1.311 53 I CB -0.482 37.501 38.000 -0.028 0.000 1.024 53 I HN 0.157 nan 8.210 nan 0.000 0.402 54 A N 0.519 123.328 122.820 -0.019 0.000 1.908 54 A HA -0.221 4.099 4.320 0.000 0.000 0.218 54 A C 2.247 179.829 177.584 -0.003 0.000 1.181 54 A CA 2.483 54.516 52.037 -0.007 0.000 0.627 54 A CB -1.229 17.776 19.000 0.009 0.000 0.818 54 A HN 0.516 nan 8.150 nan 0.000 0.445 55 T N -0.251 114.293 114.554 -0.016 0.000 3.077 55 T HA -0.007 4.343 4.350 0.000 0.000 0.269 55 T C 1.313 176.039 174.700 0.044 0.000 1.146 55 T CA 1.151 63.241 62.100 -0.018 0.000 1.091 55 T CB -0.166 68.678 68.868 -0.040 0.000 0.892 55 T HN 0.217 nan 8.240 nan 0.000 0.533 56 L N -0.102 121.129 121.223 0.013 0.000 2.221 56 L HA 0.253 4.593 4.340 0.000 0.000 0.202 56 L C 2.189 179.093 176.870 0.057 0.000 1.074 56 L CA 0.649 55.505 54.840 0.028 0.000 0.795 56 L CB -1.114 40.886 42.059 -0.098 0.000 0.960 56 L HN 0.156 nan 8.230 nan 0.000 0.458 57 L N 0.019 121.239 121.223 -0.004 0.000 1.989 57 L HA -0.135 4.205 4.340 0.000 0.000 0.211 57 L C 1.291 178.176 176.870 0.025 0.000 1.071 57 L CA 1.351 56.166 54.840 -0.042 0.000 0.749 57 L CB -0.970 41.055 42.059 -0.056 0.000 0.890 57 L HN 0.266 nan 8.230 nan 0.000 0.431 58 R N -0.797 119.764 120.500 0.101 0.000 2.641 58 R HA 0.189 4.529 4.340 0.000 0.000 0.269 58 R C 1.297 177.776 176.300 0.298 0.000 1.074 58 R CA 0.383 56.645 56.100 0.270 0.000 1.133 58 R CB 0.050 30.520 30.300 0.283 0.000 1.029 58 R HN 0.176 nan 8.270 nan 0.000 0.488 59 G N 1.270 110.385 108.800 0.526 0.000 2.776 59 G HA2 -0.167 3.793 3.960 0.000 0.000 0.209 59 G HA3 -0.167 3.793 3.960 0.000 0.000 0.209 59 G C 0.912 175.878 174.900 0.111 0.000 1.145 59 G CA -0.055 45.244 45.100 0.332 0.000 0.791 59 G HN 0.559 nan 8.290 nan 0.000 0.530 60 K N 0.586 120.881 120.400 -0.176 0.000 2.520 60 K HA -0.191 4.129 4.320 0.000 0.000 0.198 60 K C 2.052 178.473 176.600 -0.299 0.000 1.045 60 K CA 1.272 57.140 56.287 -0.699 0.000 0.934 60 K CB -0.104 31.884 32.500 -0.853 0.000 0.766 60 K HN 0.738 nan 8.250 nan 0.000 0.483 61 H N -1.312 117.682 119.070 -0.126 0.000 2.465 61 H HA 0.061 4.617 4.556 0.000 0.000 0.289 61 H C 0.604 175.924 175.328 -0.012 0.000 1.022 61 H CA -0.006 56.001 56.048 -0.070 0.000 1.340 61 H CB -0.090 29.648 29.762 -0.039 0.000 1.437 61 H HN -0.078 nan 8.280 nan 0.000 0.539 62 R N 3.225 123.322 120.500 -0.673 0.000 2.316 62 R HA 0.073 4.413 4.340 0.000 0.000 0.314 62 R C -1.484 174.782 176.300 -0.057 0.000 1.069 62 R CA -1.568 54.327 56.100 -0.342 0.000 0.959 62 R CB 0.784 30.855 30.300 -0.383 0.000 0.987 62 R HN 0.175 nan 8.270 nan 0.000 0.446 63 P HA -0.146 nan 4.420 nan 0.000 0.218 63 P C -0.411 176.966 177.300 0.129 0.000 1.148 63 P CA 1.222 64.356 63.100 0.057 0.000 0.822 63 P CB 0.148 31.872 31.700 0.039 0.000 0.784 64 D N -0.906 119.567 120.400 0.122 0.000 2.395 64 D HA -0.043 4.597 4.640 0.000 0.000 0.250 64 D C 0.560 176.956 176.300 0.161 0.000 1.203 64 D CA -0.115 53.991 54.000 0.176 0.000 0.872 64 D CB -1.024 39.873 40.800 0.162 0.000 0.941 64 D HN 0.353 nan 8.370 nan 0.000 0.504 65 W N 1.663 122.948 121.300 -0.024 0.000 2.184 65 W HA 0.396 5.056 4.660 0.000 0.000 0.338 65 W C -1.034 175.460 176.519 -0.041 0.000 1.257 65 W CA -0.034 57.279 57.345 -0.053 0.000 1.243 65 W CB 0.884 30.301 29.460 -0.072 0.000 1.122 65 W HN -0.192 nan 8.180 nan 0.000 0.585 66 T N 6.470 120.347 114.554 -1.128 0.000 3.105 66 T HA 0.154 4.504 4.350 0.000 0.000 0.321 66 T C -1.641 172.235 174.700 -1.374 0.000 1.135 66 T CA -0.795 60.670 62.100 -1.059 0.000 1.053 66 T CB 2.380 70.948 68.868 -0.500 0.000 1.133 66 T HN 0.205 nan 8.240 nan 0.000 0.463 67 P HA -0.199 nan 4.420 nan 0.000 0.212 67 P C 1.180 178.231 177.300 -0.415 0.000 1.178 67 P CA 1.623 64.365 63.100 -0.597 0.000 0.915 67 P CB -0.097 31.498 31.700 -0.176 0.000 0.788 68 N N -0.518 118.004 118.700 -0.295 0.000 2.443 68 N HA -0.095 4.645 4.740 0.000 0.000 0.184 68 N C 1.753 177.139 175.510 -0.207 0.000 1.037 68 N CA 0.361 53.291 53.050 -0.201 0.000 0.896 68 N CB -0.582 37.812 38.487 -0.154 0.000 0.959 68 N HN 0.034 nan 8.380 nan 0.000 0.442 69 V N 0.373 120.119 119.914 -0.279 0.000 2.341 69 V HA 0.309 4.429 4.120 0.000 0.000 0.240 69 V C 0.523 176.499 176.094 -0.197 0.000 1.035 69 V CA 1.197 63.362 62.300 -0.225 0.000 1.033 69 V CB -0.763 30.915 31.823 -0.241 0.000 0.678 69 V HN 0.535 nan 8.190 nan 0.000 0.464 70 A N 0.700 123.373 122.820 -0.245 0.000 1.997 70 A HA 0.015 4.335 4.320 0.000 0.000 0.385 70 A C -0.239 177.255 177.584 -0.149 0.000 0.995 70 A CA 0.821 52.753 52.037 -0.175 0.000 0.566 70 A CB -2.001 16.922 19.000 -0.128 0.000 2.157 70 A HN 1.646 nan 8.150 nan 0.000 0.333 71 M N 0.618 120.141 119.600 -0.128 0.000 4.050 71 M HA 0.511 4.991 4.480 0.000 0.000 0.524 71 M C 0.447 176.713 176.300 -0.057 0.000 1.863 71 M CA 0.108 55.348 55.300 -0.100 0.000 0.644 71 M CB -0.250 32.299 32.600 -0.086 0.000 1.477 71 M HN 1.754 nan 8.290 nan 0.000 0.570 72 G N -0.189 108.581 108.800 -0.051 0.000 2.616 72 G HA2 0.475 4.435 3.960 0.000 0.000 0.268 72 G HA3 0.475 4.435 3.960 0.000 0.000 0.268 72 G C -0.582 174.260 174.900 -0.096 0.000 1.213 72 G CA -0.476 44.628 45.100 0.008 0.000 0.926 72 G HN 0.392 nan 8.290 nan 0.000 0.523 73 D N -0.688 119.709 120.400 -0.005 0.000 2.382 73 D HA 0.057 4.697 4.640 0.000 0.000 0.240 73 D C -0.329 175.814 176.300 -0.261 0.000 1.146 73 D CA 0.427 54.387 54.000 -0.067 0.000 0.897 73 D CB 0.860 41.676 40.800 0.026 0.000 1.197 73 D HN 0.106 nan 8.370 nan 0.000 0.432 74 F N 1.115 120.840 119.950 -0.376 0.000 2.566 74 F HA 0.079 4.606 4.527 0.000 0.000 0.349 74 F C 0.527 176.201 175.800 -0.211 0.000 1.245 74 F CA -0.354 57.321 58.000 -0.540 0.000 1.169 74 F CB 0.275 38.366 39.000 -1.515 0.000 1.470 74 F HN -0.107 nan 8.300 nan 0.000 0.634 75 V N 4.513 124.411 119.914 -0.027 0.000 2.637 75 V HA 0.169 4.289 4.120 0.000 0.000 0.296 75 V C -0.002 176.140 176.094 0.081 0.000 1.046 75 V CA -0.231 62.080 62.300 0.019 0.000 1.066 75 V CB 1.332 33.130 31.823 -0.041 0.000 0.968 75 V HN 0.252 nan 8.190 nan 0.000 0.483 76 V N 6.066 126.037 119.914 0.095 0.000 2.482 76 V HA 0.424 4.544 4.120 0.000 0.000 0.295 76 V C -0.247 175.886 176.094 0.065 0.000 1.026 76 V CA -0.559 61.805 62.300 0.107 0.000 0.856 76 V CB 1.763 33.627 31.823 0.069 0.000 1.001 76 V HN 0.557 nan 8.190 nan 0.000 0.424 77 V N 5.433 125.407 119.914 0.101 0.000 2.630 77 V HA 0.748 4.868 4.120 0.000 0.000 0.305 77 V C -0.181 176.005 176.094 0.153 0.000 1.046 77 V CA -0.499 61.854 62.300 0.088 0.000 0.934 77 V CB 2.148 34.003 31.823 0.054 0.000 1.003 77 V HN 0.798 nan 8.190 nan 0.000 0.451 78 V N 1.226 121.205 119.914 0.110 0.000 2.841 78 V HA 0.615 4.735 4.120 0.000 0.000 0.310 78 V C -0.073 176.079 176.094 0.097 0.000 1.090 78 V CA -0.641 61.733 62.300 0.123 0.000 0.930 78 V CB 1.386 33.258 31.823 0.082 0.000 1.014 78 V HN 0.945 nan 8.190 nan 0.000 0.425 79 N N 1.512 120.275 118.700 0.105 0.000 2.754 79 N HA -0.214 4.526 4.740 0.000 0.000 0.248 79 N C 1.243 176.797 175.510 0.073 0.000 1.093 79 N CA 0.582 53.680 53.050 0.080 0.000 0.699 79 N CB -0.532 37.991 38.487 0.061 0.000 1.016 79 N HN 1.289 nan 8.380 nan 0.000 0.552 80 A N 0.619 123.490 122.820 0.083 0.000 2.076 80 A HA -0.223 4.097 4.320 0.000 0.000 0.220 80 A C 1.889 179.513 177.584 0.067 0.000 1.160 80 A CA 1.847 53.927 52.037 0.071 0.000 0.653 80 A CB -0.186 18.857 19.000 0.071 0.000 0.801 80 A HN 0.655 nan 8.150 nan 0.000 0.455 81 D N 0.539 120.980 120.400 0.069 0.000 2.182 81 D HA -0.177 4.463 4.640 0.000 0.000 0.201 81 D C 0.763 177.093 176.300 0.050 0.000 0.986 81 D CA 1.103 55.139 54.000 0.060 0.000 0.847 81 D CB -0.375 40.459 40.800 0.057 0.000 0.942 81 D HN 0.348 nan 8.370 nan 0.000 0.467 82 K N 0.650 121.078 120.400 0.048 0.000 2.520 82 K HA 0.235 4.555 4.320 0.000 0.000 0.205 82 K C 0.514 177.137 176.600 0.038 0.000 1.035 82 K CA -0.404 55.907 56.287 0.039 0.000 1.188 82 K CB 0.217 32.739 32.500 0.036 0.000 0.894 82 K HN 0.324 nan 8.250 nan 0.000 0.497 83 I N 2.745 123.341 120.570 0.044 0.000 2.556 83 I HA -0.028 4.142 4.170 0.000 0.000 0.284 83 I C 0.844 176.984 176.117 0.038 0.000 1.114 83 I CA 0.067 61.393 61.300 0.043 0.000 1.418 83 I CB 0.330 38.362 38.000 0.053 0.000 1.394 83 I HN -0.122 nan 8.210 nan 0.000 0.552 84 R N 4.907 125.426 120.500 0.032 0.000 2.532 84 R HA 0.710 5.050 4.340 0.000 0.000 0.272 84 R C -0.798 175.519 176.300 0.029 0.000 1.032 84 R CA -0.780 55.336 56.100 0.027 0.000 1.089 84 R CB 2.031 32.344 30.300 0.021 0.000 1.098 84 R HN 0.433 nan 8.270 nan 0.000 0.526 85 V N 0.838 120.766 119.914 0.024 0.000 2.891 85 V HA 0.242 4.362 4.120 0.000 0.000 0.304 85 V C -0.389 175.715 176.094 0.016 0.000 1.171 85 V CA -0.596 61.718 62.300 0.024 0.000 0.943 85 V CB 2.428 34.269 31.823 0.030 0.000 1.037 85 V HN 0.999 nan 8.190 nan 0.000 0.427 86 T N 3.162 117.725 114.554 0.016 0.000 2.918 86 T HA 0.640 4.990 4.350 0.000 0.000 0.302 86 T C 0.792 175.497 174.700 0.007 0.000 1.045 86 T CA 0.741 62.848 62.100 0.011 0.000 1.114 86 T CB 0.974 69.849 68.868 0.011 0.000 0.965 86 T HN 2.504 nan 8.240 nan 0.000 0.540 87 G N 2.328 111.131 108.800 0.004 0.000 2.598 87 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 87 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 87 G C 0.280 175.178 174.900 -0.003 0.000 1.302 87 G CA 0.101 45.201 45.100 0.001 0.000 0.903 87 G HN 0.866 nan 8.290 nan 0.000 0.575 88 K N 0.572 120.968 120.400 -0.006 0.000 2.505 88 K HA 0.098 4.418 4.320 0.000 0.000 0.192 88 K C 2.265 178.853 176.600 -0.019 0.000 1.025 88 K CA 0.380 56.660 56.287 -0.012 0.000 1.086 88 K CB 0.006 32.498 32.500 -0.013 0.000 0.840 88 K HN 0.345 nan 8.250 nan 0.000 0.514 89 K N 0.663 121.053 120.400 -0.016 0.000 2.144 89 K HA -0.206 4.114 4.320 0.000 0.000 0.209 89 K C 1.704 178.278 176.600 -0.044 0.000 1.047 89 K CA 1.372 57.645 56.287 -0.025 0.000 0.927 89 K CB -0.357 32.139 32.500 -0.007 0.000 0.716 89 K HN 0.156 nan 8.250 nan 0.000 0.454 90 L N 1.122 122.326 121.223 -0.032 0.000 2.127 90 L HA -0.196 4.144 4.340 0.000 0.000 0.211 90 L C 2.087 178.923 176.870 -0.056 0.000 1.089 90 L CA 1.688 56.504 54.840 -0.039 0.000 0.757 90 L CB -0.377 41.669 42.059 -0.022 0.000 0.899 90 L HN 0.255 nan 8.230 nan 0.000 0.434 91 E N -1.643 118.528 120.200 -0.049 0.000 2.175 91 E HA -0.088 4.262 4.350 0.000 0.000 0.195 91 E C 2.005 178.567 176.600 -0.062 0.000 0.934 91 E CA 0.221 56.590 56.400 -0.051 0.000 0.870 91 E CB -0.121 29.559 29.700 -0.034 0.000 0.838 91 E HN 0.435 nan 8.360 nan 0.000 0.474 92 Q N 1.937 121.704 119.800 -0.055 0.000 2.062 92 Q HA -0.104 4.236 4.340 0.000 0.000 0.196 92 Q C 0.799 176.750 176.000 -0.080 0.000 0.967 92 Q CA 0.810 56.581 55.803 -0.054 0.000 0.832 92 Q CB 0.038 28.755 28.738 -0.034 0.000 0.899 92 Q HN -0.152 nan 8.270 nan 0.000 0.442 93 K N 2.398 122.738 120.400 -0.100 0.000 2.046 93 K HA -0.017 4.303 4.320 0.000 0.000 0.248 93 K C -0.809 175.614 176.600 -0.295 0.000 1.123 93 K CA 0.031 56.231 56.287 -0.145 0.000 1.145 93 K CB -0.794 31.629 32.500 -0.128 0.000 1.028 93 K HN 0.203 nan 8.250 nan 0.000 0.354 94 I N 1.923 122.370 120.570 -0.206 0.000 2.385 94 I HA 0.326 4.496 4.170 0.000 0.000 0.294 94 I C -0.656 175.371 176.117 -0.150 0.000 0.988 94 I CA -0.898 60.264 61.300 -0.230 0.000 1.265 94 I CB 0.447 38.389 38.000 -0.095 0.000 1.388 94 I HN 0.147 nan 8.210 nan 0.000 0.480 95 Y N 2.822 123.111 120.300 -0.018 0.000 2.320 95 Y HA 0.640 5.190 4.550 0.000 0.000 0.324 95 Y C 1.052 176.937 175.900 -0.025 0.000 1.190 95 Y CA -1.226 56.853 58.100 -0.036 0.000 1.215 95 Y CB 1.122 39.541 38.460 -0.068 0.000 1.221 95 Y HN 0.787 nan 8.280 nan 0.000 0.486 96 T N 0.556 115.201 114.554 0.153 0.000 2.936 96 T HA 0.758 5.108 4.350 0.000 0.000 0.282 96 T C -0.467 174.278 174.700 0.074 0.000 1.003 96 T CA -1.121 61.035 62.100 0.094 0.000 1.005 96 T CB 1.861 70.775 68.868 0.076 0.000 1.097 96 T HN 0.616 nan 8.240 nan 0.000 0.532 97 R N 0.836 121.388 120.500 0.086 0.000 2.983 97 R HA 0.120 4.460 4.340 0.000 0.000 0.290 97 R C -2.299 174.074 176.300 0.121 0.000 1.327 97 R CA -0.560 55.587 56.100 0.078 0.000 1.062 97 R CB 1.120 31.445 30.300 0.041 0.000 1.307 97 R HN 0.874 nan 8.270 nan 0.000 0.389 98 Y N 3.893 124.205 120.300 0.020 0.000 2.518 98 Y HA 0.229 4.779 4.550 0.000 0.000 0.344 98 Y C 0.200 176.128 175.900 0.048 0.000 0.982 98 Y CA -0.235 57.884 58.100 0.032 0.000 1.234 98 Y CB 0.687 39.162 38.460 0.026 0.000 1.114 98 Y HN 0.525 nan 8.280 nan 0.000 0.515 99 S N 2.798 118.281 115.700 -0.360 0.000 2.579 99 S HA 0.163 4.633 4.470 0.000 0.000 0.275 99 S C 1.460 175.630 174.600 -0.717 0.000 1.345 99 S CA -0.220 57.785 58.200 -0.325 0.000 1.031 99 S CB 1.259 64.364 63.200 -0.159 0.000 0.892 99 S HN 1.011 nan 8.310 nan 0.000 0.529 100 G N 0.695 109.328 108.800 -0.279 0.000 2.535 100 G HA2 0.002 3.962 3.960 0.000 0.000 0.218 100 G HA3 0.002 3.962 3.960 0.000 0.000 0.218 100 G C 0.124 174.862 174.900 -0.269 0.000 1.122 100 G CA 0.419 45.355 45.100 -0.274 0.000 0.769 100 G HN 0.686 nan 8.290 nan 0.000 0.549 101 Y N 0.695 120.811 120.300 -0.306 0.000 2.281 101 Y HA 0.371 4.921 4.550 0.000 0.000 0.337 101 Y C -1.769 174.083 175.900 -0.081 0.000 1.304 101 Y CA -2.396 55.619 58.100 -0.142 0.000 1.465 101 Y CB 0.191 38.584 38.460 -0.113 0.000 1.350 101 Y HN -0.108 nan 8.280 nan 0.000 0.575 102 P HA 0.193 nan 4.420 nan 0.000 0.276 102 P C 0.347 177.715 177.300 0.113 0.000 1.235 102 P CA 0.606 63.776 63.100 0.117 0.000 0.772 102 P CB 0.723 32.474 31.700 0.085 0.000 0.871 103 G N 2.743 111.617 108.800 0.122 0.000 2.166 103 G HA2 -0.282 3.678 3.960 0.000 0.000 0.260 103 G HA3 -0.282 3.678 3.960 0.000 0.000 0.260 103 G C 1.118 176.069 174.900 0.084 0.000 0.986 103 G CA 0.282 45.441 45.100 0.097 0.000 0.683 103 G HN 0.774 nan 8.290 nan 0.000 0.527 104 G N -0.604 108.240 108.800 0.074 0.000 2.776 104 G HA2 0.282 4.242 3.960 0.000 0.000 0.209 104 G HA3 0.282 4.242 3.960 0.000 0.000 0.209 104 G C 0.814 175.718 174.900 0.007 0.000 1.145 104 G CA 0.580 45.663 45.100 -0.029 0.000 0.791 104 G HN 1.018 nan 8.290 nan 0.000 0.530 105 L N 1.022 122.348 121.223 0.171 0.000 2.530 105 L HA 0.314 4.654 4.340 0.000 0.000 0.273 105 L C 0.248 177.176 176.870 0.096 0.000 1.141 105 L CA -0.149 54.813 54.840 0.204 0.000 0.905 105 L CB 0.059 42.250 42.059 0.221 0.000 1.202 105 L HN -0.013 nan 8.230 nan 0.000 0.473 106 K N 6.003 126.447 120.400 0.073 0.000 2.339 106 K HA 0.403 4.723 4.320 0.000 0.000 0.264 106 K C -0.757 175.874 176.600 0.053 0.000 0.986 106 K CA -0.680 55.633 56.287 0.044 0.000 0.866 106 K CB 0.733 33.247 32.500 0.022 0.000 1.103 106 K HN 0.725 nan 8.250 nan 0.000 0.441 107 K N 3.993 124.419 120.400 0.043 0.000 2.123 107 K HA 0.565 4.885 4.320 0.000 0.000 0.248 107 K C -0.448 176.167 176.600 0.024 0.000 0.969 107 K CA -0.852 55.459 56.287 0.040 0.000 0.882 107 K CB 1.447 33.964 32.500 0.028 0.000 1.080 107 K HN 0.371 nan 8.250 nan 0.000 0.441 108 I N 1.950 122.531 120.570 0.018 0.000 2.571 108 I HA 0.228 4.398 4.170 0.000 0.000 0.286 108 I C -2.567 173.476 176.117 -0.125 0.000 1.134 108 I CA -2.456 58.838 61.300 -0.010 0.000 1.052 108 I CB 2.558 40.594 38.000 0.060 0.000 1.237 108 I HN 0.532 nan 8.210 nan 0.000 0.435 109 P HA 0.092 nan 4.420 nan 0.000 0.271 109 P C 0.930 178.072 177.300 -0.264 0.000 1.218 109 P CA -0.275 62.700 63.100 -0.207 0.000 0.780 109 P CB 1.733 33.363 31.700 -0.117 0.000 0.901 110 L N 1.890 122.902 121.223 -0.352 0.000 2.021 110 L HA -0.261 4.079 4.340 0.000 0.000 0.215 110 L C 2.353 179.162 176.870 -0.102 0.000 1.074 110 L CA 1.956 56.633 54.840 -0.270 0.000 0.760 110 L CB -0.410 41.531 42.059 -0.197 0.000 0.889 110 L HN 0.466 nan 8.230 nan 0.000 0.433 111 E N -0.197 119.952 120.200 -0.085 0.000 2.055 111 E HA -0.365 3.985 4.350 0.000 0.000 0.209 111 E C 2.197 178.773 176.600 -0.040 0.000 1.036 111 E CA 2.209 58.580 56.400 -0.048 0.000 0.849 111 E CB -0.186 29.487 29.700 -0.046 0.000 0.767 111 E HN 0.358 nan 8.360 nan 0.000 0.461 112 K N -0.069 120.300 120.400 -0.051 0.000 2.113 112 K HA -0.198 4.122 4.320 0.000 0.000 0.208 112 K C 2.204 178.780 176.600 -0.042 0.000 1.047 112 K CA 1.284 57.544 56.287 -0.045 0.000 0.928 112 K CB 0.014 32.489 32.500 -0.042 0.000 0.716 112 K HN 0.120 nan 8.250 nan 0.000 0.446 113 M N 0.566 120.164 119.600 -0.003 0.000 2.086 113 M HA -0.173 4.307 4.480 0.000 0.000 0.261 113 M C 2.219 178.540 176.300 0.035 0.000 1.067 113 M CA 1.474 56.810 55.300 0.061 0.000 1.116 113 M CB -0.662 32.063 32.600 0.207 0.000 1.348 113 M HN 0.225 nan 8.290 nan 0.000 0.407 114 L N -0.541 120.704 121.223 0.036 0.000 2.093 114 L HA -0.167 4.173 4.340 0.000 0.000 0.208 114 L C 2.703 179.576 176.870 0.004 0.000 1.085 114 L CA 0.886 55.747 54.840 0.034 0.000 0.755 114 L CB -0.870 41.208 42.059 0.031 0.000 0.904 114 L HN 0.262 nan 8.230 nan 0.000 0.435 115 A N -0.339 122.469 122.820 -0.020 0.000 1.837 115 A HA -0.215 4.105 4.320 0.000 0.000 0.216 115 A C 1.868 179.414 177.584 -0.062 0.000 1.210 115 A CA 2.320 54.337 52.037 -0.035 0.000 0.632 115 A CB -0.949 18.025 19.000 -0.044 0.000 0.843 115 A HN 0.389 nan 8.150 nan 0.000 0.448 116 T N -0.706 113.768 114.554 -0.133 0.000 3.141 116 T HA 0.216 4.566 4.350 0.000 0.000 0.391 116 T C 0.360 174.931 174.700 -0.216 0.000 1.170 116 T CA 0.333 62.275 62.100 -0.263 0.000 1.054 116 T CB -0.416 68.126 68.868 -0.545 0.000 1.487 116 T HN 0.654 nan 8.240 nan 0.000 0.530 117 H N 0.135 119.234 119.070 0.048 0.000 3.257 117 H HA 0.154 4.710 4.556 0.000 0.000 0.256 117 H C -2.282 173.086 175.328 0.066 0.000 0.885 117 H CA -1.210 54.870 56.048 0.052 0.000 1.406 117 H CB -0.562 29.230 29.762 0.050 0.000 1.506 117 H HN 0.357 nan 8.280 nan 0.000 0.527 118 P HA -0.130 nan 4.420 nan 0.000 0.216 118 P C 1.618 178.995 177.300 0.128 0.000 1.154 118 P CA 0.894 64.066 63.100 0.119 0.000 0.857 118 P CB 0.313 32.063 31.700 0.084 0.000 0.787 119 E N 1.424 121.687 120.200 0.105 0.000 2.208 119 E HA -0.298 4.052 4.350 0.000 0.000 0.202 119 E C 1.920 178.577 176.600 0.095 0.000 1.014 119 E CA 1.514 57.957 56.400 0.072 0.000 0.819 119 E CB -0.974 28.733 29.700 0.012 0.000 0.735 119 E HN 0.027 nan 8.360 nan 0.000 0.469 120 R N 1.352 121.939 120.500 0.145 0.000 2.119 120 R HA -0.184 4.156 4.340 0.000 0.000 0.246 120 R C 2.685 179.107 176.300 0.202 0.000 1.146 120 R CA 2.290 58.508 56.100 0.196 0.000 0.962 120 R CB -1.064 29.397 30.300 0.269 0.000 0.863 120 R HN 0.342 nan 8.270 nan 0.000 0.442 121 V N -1.243 118.784 119.914 0.188 0.000 2.255 121 V HA -0.208 3.912 4.120 0.000 0.000 0.247 121 V C 2.215 178.389 176.094 0.133 0.000 1.051 121 V CA 2.125 64.535 62.300 0.185 0.000 1.018 121 V CB -1.015 30.944 31.823 0.228 0.000 0.641 121 V HN 0.353 nan 8.190 nan 0.000 0.445 122 L N 0.118 121.408 121.223 0.111 0.000 2.093 122 L HA -0.124 4.216 4.340 0.000 0.000 0.208 122 L C 2.765 179.679 176.870 0.073 0.000 1.085 122 L CA 2.348 57.236 54.840 0.079 0.000 0.755 122 L CB -0.768 41.325 42.059 0.055 0.000 0.904 122 L HN 0.548 nan 8.230 nan 0.000 0.435 123 E N -0.774 119.473 120.200 0.079 0.000 2.021 123 E HA -0.279 4.071 4.350 0.000 0.000 0.200 123 E C 2.039 178.722 176.600 0.139 0.000 1.015 123 E CA 1.648 58.106 56.400 0.096 0.000 0.824 123 E CB -0.219 29.541 29.700 0.100 0.000 0.762 123 E HN 0.625 nan 8.360 nan 0.000 0.454 124 H N -0.330 118.776 119.070 0.059 0.000 2.357 124 H HA -0.040 4.516 4.556 0.000 0.000 0.301 124 H C 2.183 177.504 175.328 -0.011 0.000 1.082 124 H CA 1.111 57.142 56.048 -0.028 0.000 1.342 124 H CB -0.136 29.509 29.762 -0.194 0.000 1.389 124 H HN 0.196 nan 8.280 nan 0.000 0.511 125 A N 0.849 123.735 122.820 0.110 0.000 1.927 125 A HA -0.183 4.138 4.320 0.000 0.000 0.220 125 A C 2.814 180.444 177.584 0.077 0.000 1.185 125 A CA 2.148 54.233 52.037 0.079 0.000 0.639 125 A CB -0.937 18.111 19.000 0.080 0.000 0.820 125 A HN 0.216 nan 8.150 nan 0.000 0.451 126 V N -0.187 119.783 119.914 0.093 0.000 2.283 126 V HA -0.236 3.884 4.120 0.000 0.000 0.243 126 V C 2.461 178.639 176.094 0.140 0.000 1.039 126 V CA 2.281 64.638 62.300 0.095 0.000 1.016 126 V CB -0.773 31.091 31.823 0.069 0.000 0.650 126 V HN 0.676 nan 8.190 nan 0.000 0.449 127 K N 0.776 121.308 120.400 0.219 0.000 2.059 127 K HA -0.211 4.109 4.320 0.000 0.000 0.212 127 K C 2.012 178.625 176.600 0.022 0.000 1.050 127 K CA 1.923 58.277 56.287 0.111 0.000 0.927 127 K CB -0.754 31.605 32.500 -0.236 0.000 0.714 127 K HN 0.511 nan 8.250 nan 0.000 0.447 128 G N 0.053 108.871 108.800 0.029 0.000 2.586 128 G HA2 -0.158 3.802 3.960 0.000 0.000 0.215 128 G HA3 -0.158 3.802 3.960 0.000 0.000 0.215 128 G C 1.058 175.973 174.900 0.026 0.000 1.128 128 G CA 0.632 45.745 45.100 0.021 0.000 0.774 128 G HN 0.316 nan 8.290 nan 0.000 0.543 129 M N -0.203 119.420 119.600 0.039 0.000 2.346 129 M HA 0.397 4.877 4.480 0.000 0.000 0.280 129 M C -0.105 176.217 176.300 0.037 0.000 1.075 129 M CA 0.016 55.335 55.300 0.033 0.000 0.989 129 M CB 0.769 33.387 32.600 0.031 0.000 1.447 129 M HN -0.074 nan 8.290 nan 0.000 0.511 130 L N 2.564 123.815 121.223 0.048 0.000 2.343 130 L HA 0.448 4.788 4.340 0.000 0.000 0.275 130 L C -1.726 175.166 176.870 0.036 0.000 1.056 130 L CA -1.944 52.928 54.840 0.053 0.000 0.804 130 L CB 0.705 42.816 42.059 0.087 0.000 1.203 130 L HN -0.063 nan 8.230 nan 0.000 0.440 131 P HA -0.040 nan 4.420 nan 0.000 0.267 131 P C -0.342 176.967 177.300 0.015 0.000 1.201 131 P CA -0.181 62.939 63.100 0.033 0.000 0.775 131 P CB 0.369 32.099 31.700 0.051 0.000 0.854 132 K N 0.958 121.362 120.400 0.006 0.000 2.444 132 K HA 0.091 4.411 4.320 0.000 0.000 0.193 132 K C 0.945 177.538 176.600 -0.012 0.000 1.024 132 K CA 0.111 56.393 56.287 -0.008 0.000 1.077 132 K CB -0.577 31.918 32.500 -0.009 0.000 0.833 132 K HN 0.472 nan 8.250 nan 0.000 0.517 133 G N 2.384 111.180 108.800 -0.006 0.000 2.588 133 G HA2 0.208 4.168 3.960 0.000 0.000 0.278 133 G HA3 0.208 4.168 3.960 0.000 0.000 0.278 133 G C -1.804 173.088 174.900 -0.014 0.000 1.307 133 G CA -1.117 43.977 45.100 -0.010 0.000 1.016 133 G HN -0.073 nan 8.290 nan 0.000 0.503 134 P HA -0.098 nan 4.420 nan 0.000 0.215 134 P C 2.187 179.477 177.300 -0.016 0.000 1.157 134 P CA 1.202 64.292 63.100 -0.017 0.000 0.868 134 P CB -0.049 31.640 31.700 -0.019 0.000 0.788 135 L N -2.857 118.354 121.223 -0.020 0.000 2.275 135 L HA 0.106 4.446 4.340 0.000 0.000 0.215 135 L C 2.149 179.014 176.870 -0.008 0.000 1.119 135 L CA 1.898 56.723 54.840 -0.025 0.000 0.790 135 L CB -1.684 40.350 42.059 -0.043 0.000 0.919 135 L HN -0.084 nan 8.230 nan 0.000 0.443 136 G N 0.643 109.444 108.800 0.002 0.000 2.422 136 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 136 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 136 G C 1.656 176.576 174.900 0.033 0.000 1.146 136 G CA 0.845 45.957 45.100 0.020 0.000 0.769 136 G HN 0.439 nan 8.290 nan 0.000 0.547 137 R N -0.403 120.104 120.500 0.011 0.000 2.073 137 R HA 0.141 4.481 4.340 0.000 0.000 0.229 137 R C 2.747 179.082 176.300 0.058 0.000 1.120 137 R CA 0.542 56.654 56.100 0.021 0.000 0.967 137 R CB -0.253 30.039 30.300 -0.012 0.000 0.862 137 R HN 0.078 nan 8.270 nan 0.000 0.436 138 R N 0.935 121.447 120.500 0.019 0.000 2.105 138 R HA -0.113 4.227 4.340 0.000 0.000 0.239 138 R C 2.251 178.539 176.300 -0.020 0.000 1.135 138 R CA 1.271 57.371 56.100 -0.000 0.000 0.967 138 R CB -0.557 29.727 30.300 -0.026 0.000 0.861 138 R HN 0.294 nan 8.270 nan 0.000 0.442 139 L N -0.694 120.522 121.223 -0.011 0.000 2.141 139 L HA -0.161 4.179 4.340 0.000 0.000 0.209 139 L C 2.292 179.150 176.870 -0.020 0.000 1.094 139 L CA 0.846 55.660 54.840 -0.043 0.000 0.763 139 L CB -0.403 41.653 42.059 -0.005 0.000 0.908 139 L HN 0.058 nan 8.230 nan 0.000 0.437 140 F N 1.056 120.954 119.950 -0.087 0.000 2.186 140 F HA -0.204 4.323 4.527 0.000 0.000 0.299 140 F C 2.396 178.150 175.800 -0.076 0.000 1.090 140 F CA 1.498 59.447 58.000 -0.084 0.000 1.307 140 F CB -0.086 38.864 39.000 -0.083 0.000 1.019 140 F HN -0.108 nan 8.300 nan 0.000 0.489 141 K N -0.288 120.134 120.400 0.037 0.000 2.152 141 K HA -0.167 4.153 4.320 0.000 0.000 0.206 141 K C 2.061 178.613 176.600 -0.080 0.000 1.048 141 K CA 1.016 57.301 56.287 -0.003 0.000 0.933 141 K CB -0.246 32.284 32.500 0.050 0.000 0.721 141 K HN 0.158 nan 8.250 nan 0.000 0.447 142 R N 0.865 121.250 120.500 -0.193 0.000 2.200 142 R HA -0.037 4.303 4.340 0.000 0.000 0.234 142 R C 0.970 177.144 176.300 -0.209 0.000 1.127 142 R CA 0.556 56.435 56.100 -0.368 0.000 0.989 142 R CB -0.434 29.510 30.300 -0.593 0.000 0.869 142 R HN 0.251 nan 8.270 nan 0.000 0.459 143 L N 2.118 123.187 121.223 -0.258 0.000 2.281 143 L HA 0.172 4.512 4.340 0.000 0.000 0.285 143 L C -0.618 176.148 176.870 -0.174 0.000 1.074 143 L CA -0.323 54.369 54.840 -0.247 0.000 0.817 143 L CB 0.765 42.557 42.059 -0.444 0.000 1.168 143 L HN -0.257 nan 8.230 nan 0.000 0.434 144 K N 3.882 124.274 120.400 -0.012 0.000 2.367 144 K HA 0.439 4.759 4.320 0.000 0.000 0.263 144 K C -1.023 175.564 176.600 -0.023 0.000 1.000 144 K CA -0.302 56.001 56.287 0.027 0.000 0.891 144 K CB 1.657 34.345 32.500 0.312 0.000 1.117 144 K HN 0.299 nan 8.250 nan 0.000 0.443 145 V N 3.603 123.339 119.914 -0.296 0.000 2.630 145 V HA 0.617 4.737 4.120 0.000 0.000 0.305 145 V C -0.535 175.245 176.094 -0.524 0.000 1.046 145 V CA -0.833 61.328 62.300 -0.231 0.000 0.934 145 V CB 0.765 32.488 31.823 -0.167 0.000 1.003 145 V HN 0.618 nan 8.190 nan 0.000 0.451 146 Y N 0.442 120.758 120.300 0.027 0.000 2.900 146 Y HA 0.804 5.354 4.550 0.000 0.000 0.318 146 Y C -0.125 175.801 175.900 0.043 0.000 1.457 146 Y CA -0.807 57.316 58.100 0.039 0.000 1.082 146 Y CB 2.035 40.520 38.460 0.042 0.000 1.419 146 Y HN 0.767 nan 8.280 nan 0.000 0.459 147 A N -0.054 122.916 122.820 0.250 0.000 2.604 147 A HA 0.638 4.958 4.320 0.000 0.000 0.285 147 A C -0.207 177.451 177.584 0.123 0.000 1.095 147 A CA 0.335 52.460 52.037 0.148 0.000 0.842 147 A CB 0.196 19.262 19.000 0.111 0.000 1.385 147 A HN 1.143 nan 8.150 nan 0.000 0.404 148 G N 2.252 111.109 108.800 0.096 0.000 3.320 148 G HA2 0.424 4.384 3.960 0.000 0.000 0.180 148 G HA3 0.424 4.384 3.960 0.000 0.000 0.180 148 G C -1.095 173.834 174.900 0.048 0.000 1.267 148 G CA 0.683 45.820 45.100 0.063 0.000 0.822 148 G HN 0.551 nan 8.290 nan 0.000 0.681 149 P HA 0.189 nan 4.420 nan 0.000 0.215 149 P C -0.849 176.457 177.300 0.011 0.000 1.173 149 P CA 0.781 63.912 63.100 0.053 0.000 0.663 149 P CB -0.284 31.453 31.700 0.063 0.000 0.720 150 D N -0.967 119.441 120.400 0.012 0.000 5.864 150 D HA -0.113 4.527 4.640 0.000 0.000 0.244 150 D C 0.355 176.461 176.300 -0.323 0.000 1.511 150 D CA 0.812 54.747 54.000 -0.108 0.000 1.451 150 D CB -1.040 39.719 40.800 -0.068 0.000 0.732 150 D HN 0.534 nan 8.370 nan 0.000 0.394 151 H N 0.159 118.857 119.070 -0.621 0.000 2.850 151 H HA 0.760 5.316 4.556 0.000 0.000 0.297 151 H C -2.576 172.302 175.328 -0.751 0.000 1.508 151 H CA -2.130 53.413 56.048 -0.841 0.000 1.513 151 H CB -0.510 28.830 29.762 -0.702 0.000 1.803 151 H HN 0.035 nan 8.280 nan 0.000 0.830 152 P HA 0.078 nan 4.420 nan 0.000 0.274 152 P C -0.394 176.615 177.300 -0.485 0.000 1.291 152 P CA -0.045 62.795 63.100 -0.433 0.000 0.815 152 P CB -0.294 31.311 31.700 -0.158 0.000 0.897 153 H N 3.334 122.095 119.070 -0.516 0.000 3.901 153 H HA -0.046 4.510 4.556 0.000 0.000 0.233 153 H C 1.297 176.509 175.328 -0.194 0.000 1.479 153 H CA 0.368 56.154 56.048 -0.436 0.000 1.555 153 H CB 0.182 29.729 29.762 -0.359 0.000 1.802 153 H HN 0.585 nan 8.280 nan 0.000 0.666 154 Q N 2.125 121.868 119.800 -0.094 0.000 1.917 154 Q HA -0.095 4.245 4.340 0.000 0.000 0.205 154 Q C 0.744 176.625 176.000 -0.197 0.000 0.988 154 Q CA 1.982 57.651 55.803 -0.224 0.000 0.851 154 Q CB 0.363 28.800 28.738 -0.502 0.000 0.916 154 Q HN 0.655 nan 8.270 nan 0.000 0.424 155 A N -0.675 122.001 122.820 -0.240 0.000 1.805 155 A HA 0.160 4.480 4.320 0.000 0.000 0.127 155 A C -0.468 177.037 177.584 -0.132 0.000 1.483 155 A CA -0.401 51.528 52.037 -0.180 0.000 2.456 155 A CB 0.087 18.952 19.000 -0.224 0.000 2.518 155 A HN 0.387 nan 8.150 nan 0.000 1.267 156 Q N 0.326 120.005 119.800 -0.200 0.000 2.313 156 Q HA 0.439 4.779 4.340 0.000 0.000 0.266 156 Q C -0.184 175.805 176.000 -0.018 0.000 0.989 156 Q CA 0.294 56.066 55.803 -0.052 0.000 0.890 156 Q CB 0.837 29.618 28.738 0.071 0.000 1.200 156 Q HN 0.458 nan 8.270 nan 0.000 0.396 157 R N 3.002 123.524 120.500 0.037 0.000 2.635 157 R HA 0.213 4.553 4.340 0.000 0.000 0.393 157 R C -2.464 173.866 176.300 0.049 0.000 1.070 157 R CA -1.466 54.657 56.100 0.039 0.000 1.118 157 R CB 0.663 31.025 30.300 0.104 0.000 1.341 157 R HN 0.403 nan 8.270 nan 0.000 0.628 158 P HA -0.002 nan 4.420 nan 0.000 0.263 158 P C -0.529 176.797 177.300 0.044 0.000 1.276 158 P CA 0.182 63.317 63.100 0.058 0.000 0.986 158 P CB 0.457 32.202 31.700 0.075 0.000 1.105 159 E N 3.216 123.437 120.200 0.035 0.000 2.437 159 E HA 0.033 4.383 4.350 0.000 0.000 0.263 159 E C 0.157 176.769 176.600 0.019 0.000 1.030 159 E CA 0.298 56.714 56.400 0.026 0.000 0.934 159 E CB 0.444 30.160 29.700 0.027 0.000 0.943 159 E HN 0.194 nan 8.360 nan 0.000 0.444 160 K N 1.971 122.379 120.400 0.012 0.000 2.430 160 K HA 0.569 4.889 4.320 0.000 0.000 0.268 160 K C -0.832 175.769 176.600 0.002 0.000 1.043 160 K CA -0.701 55.587 56.287 0.002 0.000 0.899 160 K CB 1.323 33.817 32.500 -0.009 0.000 1.472 160 K HN 0.573 nan 8.250 nan 0.000 0.451 161 L N 0.000 121.220 121.223 -0.005 0.000 2.949 161 L HA 0.000 4.340 4.340 0.000 0.000 0.249 161 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 161 L CB 0.000 42.060 42.059 0.002 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502