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 1hlv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGPKRRQLTF REKSRIIQEV EENPDLRKGE IARRFNIPPS TLSTILKNKR DATA SEQUENCE AILASERKYG VASTCRKTNK LSPYDKLEGL LIAWFQQIRA AGLPVKGIIL DATA SEQUENCE KEKALRIAEE LGMDDFTASN GWLDRFRRRR S 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 G N 1.167 109.965 108.800 -0.003 0.000 2.588 2 G HA2 0.748 4.707 3.960 -0.001 0.000 0.281 2 G HA3 0.748 4.707 3.960 -0.001 0.000 0.281 2 G C -2.337 172.560 174.900 -0.005 0.000 1.236 2 G CA -0.572 44.525 45.100 -0.004 0.000 0.969 2 G HN 0.525 nan 8.290 nan 0.000 0.504 3 P HA 0.275 nan 4.420 nan 0.000 0.272 3 P C -0.376 176.919 177.300 -0.007 0.000 1.230 3 P CA -0.236 62.859 63.100 -0.008 0.000 0.788 3 P CB 1.744 33.438 31.700 -0.010 0.000 0.949 4 K N 0.281 120.676 120.400 -0.008 0.000 2.391 4 K HA 0.193 4.512 4.320 -0.001 0.000 0.197 4 K C 0.678 177.273 176.600 -0.008 0.000 1.087 4 K CA 0.158 56.441 56.287 -0.007 0.000 1.012 4 K CB 0.673 33.169 32.500 -0.006 0.000 0.925 4 K HN 0.352 nan 8.250 nan 0.000 0.547 5 R N 1.148 121.641 120.500 -0.012 0.000 2.564 5 R HA 0.286 4.625 4.340 -0.001 0.000 0.284 5 R C -1.174 175.113 176.300 -0.020 0.000 1.031 5 R CA -0.909 55.182 56.100 -0.015 0.000 0.904 5 R CB 2.130 32.419 30.300 -0.017 0.000 1.199 5 R HN -0.124 nan 8.270 nan 0.000 0.443 6 R N 2.160 122.647 120.500 -0.021 0.000 2.221 6 R HA 0.131 4.470 4.340 -0.001 0.000 0.327 6 R C -0.621 175.654 176.300 -0.041 0.000 1.033 6 R CA -0.002 56.083 56.100 -0.025 0.000 0.887 6 R CB 0.837 31.128 30.300 -0.015 0.000 1.057 6 R HN 0.382 nan 8.270 nan 0.000 0.455 7 Q N 4.247 124.015 119.800 -0.054 0.000 2.241 7 Q HA 0.341 4.680 4.340 -0.001 0.000 0.254 7 Q C -0.673 175.268 176.000 -0.099 0.000 0.917 7 Q CA -0.538 55.215 55.803 -0.084 0.000 0.919 7 Q CB 1.747 30.431 28.738 -0.090 0.000 1.237 7 Q HN 0.606 nan 8.270 nan 0.000 0.434 8 L N 0.922 122.063 121.223 -0.137 0.000 2.330 8 L HA 0.508 4.847 4.340 -0.001 0.000 0.271 8 L C 0.805 177.537 176.870 -0.231 0.000 1.013 8 L CA -0.885 53.868 54.840 -0.144 0.000 0.816 8 L CB 1.646 43.629 42.059 -0.127 0.000 1.287 8 L HN 0.631 nan 8.230 nan 0.000 0.435 9 T N -2.931 111.513 114.554 -0.182 0.000 2.849 9 T HA 0.293 4.643 4.350 -0.001 0.000 0.284 9 T C 0.945 175.515 174.700 -0.216 0.000 1.004 9 T CA -0.242 61.728 62.100 -0.217 0.000 1.021 9 T CB 0.552 69.369 68.868 -0.084 0.000 1.013 9 T HN 0.342 nan 8.240 nan 0.000 0.527 10 F N 0.070 119.999 119.950 -0.035 0.000 2.216 10 F HA 0.036 4.563 4.527 0.000 0.000 0.300 10 F C 2.836 178.633 175.800 -0.005 0.000 1.085 10 F CA 0.926 58.921 58.000 -0.008 0.000 1.326 10 F CB -0.244 38.776 39.000 0.033 0.000 1.027 10 F HN 0.463 nan 8.300 nan 0.000 0.497 11 R N 1.027 121.619 120.500 0.153 0.000 2.092 11 R HA -0.134 4.206 4.340 -0.001 0.000 0.231 11 R C 1.790 178.114 176.300 0.040 0.000 1.119 11 R CA 1.676 57.831 56.100 0.092 0.000 0.970 11 R CB -0.528 29.815 30.300 0.072 0.000 0.864 11 R HN 0.296 nan 8.270 nan 0.000 0.440 12 E N -0.141 120.062 120.200 0.005 0.000 2.072 12 E HA -0.138 4.212 4.350 -0.001 0.000 0.191 12 E C 1.852 178.394 176.600 -0.096 0.000 0.985 12 E CA 1.335 57.717 56.400 -0.031 0.000 0.801 12 E CB 0.016 29.694 29.700 -0.036 0.000 0.750 12 E HN 0.284 nan 8.360 nan 0.000 0.452 13 K N 0.283 120.637 120.400 -0.077 0.000 2.148 13 K HA -0.065 4.255 4.320 -0.001 0.000 0.204 13 K C 2.342 178.905 176.600 -0.062 0.000 1.050 13 K CA 0.928 57.160 56.287 -0.091 0.000 0.942 13 K CB -0.084 32.389 32.500 -0.044 0.000 0.724 13 K HN -0.058 nan 8.250 nan 0.000 0.446 14 S N 1.024 116.726 115.700 0.003 0.000 2.368 14 S HA -0.155 4.315 4.470 -0.001 0.000 0.224 14 S C 2.046 176.628 174.600 -0.031 0.000 1.029 14 S CA 1.103 59.310 58.200 0.013 0.000 0.988 14 S CB -0.043 63.189 63.200 0.053 0.000 0.838 14 S HN 0.249 nan 8.310 nan 0.000 0.462 15 R N 0.313 120.784 120.500 -0.048 0.000 2.081 15 R HA 0.016 4.355 4.340 -0.001 0.000 0.235 15 R C 2.266 178.465 176.300 -0.168 0.000 1.131 15 R CA 1.702 57.777 56.100 -0.043 0.000 0.960 15 R CB -0.437 29.877 30.300 0.024 0.000 0.856 15 R HN 0.498 nan 8.270 nan 0.000 0.436 16 I N 0.651 120.968 120.570 -0.423 0.000 2.163 16 I HA -0.323 3.847 4.170 -0.001 0.000 0.243 16 I C 2.287 178.239 176.117 -0.274 0.000 1.085 16 I CA 1.387 62.269 61.300 -0.696 0.000 1.347 16 I CB -0.240 37.329 38.000 -0.718 0.000 1.044 16 I HN 0.241 nan 8.210 nan 0.000 0.408 17 I N 0.254 120.730 120.570 -0.158 0.000 2.163 17 I HA -0.356 3.814 4.170 -0.001 0.000 0.243 17 I C 2.741 178.838 176.117 -0.032 0.000 1.085 17 I CA 1.556 62.815 61.300 -0.069 0.000 1.347 17 I CB -0.437 37.542 38.000 -0.036 0.000 1.044 17 I HN 0.351 nan 8.210 nan 0.000 0.408 18 Q N 0.775 120.562 119.800 -0.022 0.000 2.135 18 Q HA -0.302 4.038 4.340 -0.001 0.000 0.204 18 Q C 2.035 178.056 176.000 0.034 0.000 0.981 18 Q CA 1.948 57.758 55.803 0.011 0.000 0.856 18 Q CB 0.016 28.767 28.738 0.022 0.000 0.902 18 Q HN 0.391 nan 8.270 nan 0.000 0.425 19 E N -0.385 119.845 120.200 0.050 0.000 2.077 19 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 19 E C 1.828 178.480 176.600 0.086 0.000 0.989 19 E CA 1.495 57.967 56.400 0.120 0.000 0.800 19 E CB -0.128 29.739 29.700 0.279 0.000 0.746 19 E HN 0.248 nan 8.360 nan 0.000 0.452 20 V N 1.042 120.986 119.914 0.050 0.000 2.427 20 V HA -0.201 3.918 4.120 -0.001 0.000 0.248 20 V C 1.931 178.043 176.094 0.031 0.000 1.051 20 V CA 2.147 64.472 62.300 0.040 0.000 1.048 20 V CB -0.502 31.332 31.823 0.018 0.000 0.666 20 V HN 0.315 nan 8.190 nan 0.000 0.456 21 E N -0.095 120.120 120.200 0.024 0.000 2.274 21 E HA -0.151 4.198 4.350 -0.001 0.000 0.194 21 E C 1.836 178.450 176.600 0.024 0.000 0.996 21 E CA 0.882 57.294 56.400 0.020 0.000 0.840 21 E CB -0.018 29.691 29.700 0.015 0.000 0.772 21 E HN 0.699 nan 8.360 nan 0.000 0.491 22 E N 0.418 120.637 120.200 0.032 0.000 2.474 22 E HA 0.085 4.435 4.350 -0.001 0.000 0.194 22 E C 0.247 176.866 176.600 0.032 0.000 1.041 22 E CA 0.054 56.472 56.400 0.031 0.000 0.874 22 E CB 0.336 30.058 29.700 0.037 0.000 0.914 22 E HN 0.120 nan 8.360 nan 0.000 0.498 23 N N 1.464 120.186 118.700 0.036 0.000 2.672 23 N HA 0.084 4.823 4.740 -0.001 0.000 0.295 23 N C -2.184 173.344 175.510 0.031 0.000 1.924 23 N CA -0.701 52.370 53.050 0.035 0.000 0.851 23 N CB 1.237 39.751 38.487 0.045 0.000 1.281 23 N HN 0.066 nan 8.380 nan 0.000 0.494 24 P HA -0.083 nan 4.420 nan 0.000 0.223 24 P C 0.152 177.463 177.300 0.019 0.000 1.144 24 P CA 1.122 64.234 63.100 0.020 0.000 0.783 24 P CB 0.400 32.109 31.700 0.016 0.000 0.771 25 D N -0.183 120.228 120.400 0.018 0.000 2.370 25 D HA 0.203 4.842 4.640 -0.001 0.000 0.230 25 D C 0.558 176.868 176.300 0.017 0.000 1.143 25 D CA 0.189 54.198 54.000 0.015 0.000 0.834 25 D CB 0.198 41.005 40.800 0.013 0.000 0.944 25 D HN 0.279 nan 8.370 nan 0.000 0.504 26 L N 0.307 121.543 121.223 0.021 0.000 2.342 26 L HA 0.425 4.764 4.340 -0.001 0.000 0.271 26 L C 0.705 177.590 176.870 0.025 0.000 1.008 26 L CA -0.982 53.872 54.840 0.023 0.000 0.818 26 L CB 2.212 44.289 42.059 0.030 0.000 1.296 26 L HN -0.370 nan 8.230 nan 0.000 0.427 27 R N 1.567 122.080 120.500 0.022 0.000 2.537 27 R HA 0.071 4.410 4.340 -0.001 0.000 0.280 27 R C 0.753 177.071 176.300 0.030 0.000 1.058 27 R CA -0.526 55.587 56.100 0.022 0.000 1.057 27 R CB 0.767 31.077 30.300 0.018 0.000 0.973 27 R HN 0.460 nan 8.270 nan 0.000 0.438 28 K N 2.043 122.461 120.400 0.029 0.000 2.103 28 K HA -0.140 4.179 4.320 -0.001 0.000 0.207 28 K C 1.981 178.605 176.600 0.041 0.000 1.048 28 K CA 1.820 58.128 56.287 0.035 0.000 0.930 28 K CB -0.400 32.115 32.500 0.026 0.000 0.716 28 K HN 0.870 nan 8.250 nan 0.000 0.444 29 G N 1.401 110.220 108.800 0.031 0.000 2.448 29 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.219 29 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.219 29 G C 1.553 176.474 174.900 0.035 0.000 1.127 29 G CA 0.917 46.035 45.100 0.031 0.000 0.766 29 G HN 0.324 nan 8.290 nan 0.000 0.552 30 E N 0.908 121.128 120.200 0.033 0.000 2.046 30 E HA -0.016 4.333 4.350 -0.001 0.000 0.190 30 E C 2.437 179.066 176.600 0.047 0.000 0.982 30 E CA 0.656 57.074 56.400 0.029 0.000 0.800 30 E CB -0.432 29.281 29.700 0.021 0.000 0.756 30 E HN 0.469 nan 8.360 nan 0.000 0.449 31 I N 0.502 121.119 120.570 0.079 0.000 2.252 31 I HA -0.227 3.942 4.170 -0.001 0.000 0.245 31 I C 2.362 178.613 176.117 0.223 0.000 1.102 31 I CA 0.975 62.369 61.300 0.156 0.000 1.385 31 I CB -0.485 37.616 38.000 0.168 0.000 1.064 31 I HN 0.170 nan 8.210 nan 0.000 0.414 32 A N 0.892 123.799 122.820 0.145 0.000 1.940 32 A HA -0.254 4.066 4.320 -0.001 0.000 0.219 32 A C 2.481 180.139 177.584 0.122 0.000 1.176 32 A CA 1.719 53.840 52.037 0.139 0.000 0.631 32 A CB -0.664 18.381 19.000 0.075 0.000 0.814 32 A HN 0.353 nan 8.150 nan 0.000 0.446 33 R N -0.337 120.203 120.500 0.067 0.000 2.073 33 R HA -0.116 4.223 4.340 -0.001 0.000 0.234 33 R C 2.327 178.620 176.300 -0.013 0.000 1.134 33 R CA 1.473 57.589 56.100 0.026 0.000 0.952 33 R CB -0.293 30.011 30.300 0.006 0.000 0.850 33 R HN 0.534 nan 8.270 nan 0.000 0.433 34 R N -0.831 119.635 120.500 -0.057 0.000 2.127 34 R HA -0.148 4.192 4.340 -0.001 0.000 0.238 34 R C 1.564 177.614 176.300 -0.416 0.000 1.134 34 R CA 1.553 57.504 56.100 -0.249 0.000 0.975 34 R CB -0.157 29.932 30.300 -0.353 0.000 0.865 34 R HN 0.268 nan 8.270 nan 0.000 0.447 35 F N -0.333 119.616 119.950 -0.002 0.000 2.695 35 F HA 0.165 4.691 4.527 -0.001 0.000 0.303 35 F C 0.490 176.286 175.800 -0.006 0.000 1.091 35 F CA -0.337 57.661 58.000 -0.004 0.000 1.300 35 F CB -0.079 38.919 39.000 -0.003 0.000 1.071 35 F HN 0.066 nan 8.300 nan 0.000 0.578 36 N N 2.201 120.962 118.700 0.102 0.000 2.727 36 N HA -0.211 4.528 4.740 -0.001 0.000 0.251 36 N C -0.814 174.741 175.510 0.075 0.000 1.040 36 N CA 0.257 53.344 53.050 0.063 0.000 0.712 36 N CB -0.981 37.527 38.487 0.035 0.000 0.912 36 N HN 0.480 nan 8.380 nan 0.000 0.545 37 I N -3.166 117.457 120.570 0.087 0.000 2.865 37 I HA 0.685 4.854 4.170 -0.001 0.000 0.302 37 I C -2.723 173.420 176.117 0.044 0.000 1.140 37 I CA -2.482 58.853 61.300 0.059 0.000 1.021 37 I CB 2.113 40.148 38.000 0.059 0.000 1.233 37 I HN -0.205 nan 8.210 nan 0.000 0.427 38 P HA 0.172 nan 4.420 nan 0.000 0.268 38 P C -2.045 175.267 177.300 0.021 0.000 1.205 38 P CA -1.043 62.069 63.100 0.019 0.000 0.771 38 P CB 0.090 31.797 31.700 0.011 0.000 0.858 39 P HA -0.199 nan 4.420 nan 0.000 0.219 39 P C 1.571 178.878 177.300 0.013 0.000 1.146 39 P CA 1.402 64.514 63.100 0.020 0.000 0.808 39 P CB 0.035 31.746 31.700 0.019 0.000 0.779 40 S N -0.644 115.062 115.700 0.009 0.000 2.359 40 S HA -0.139 4.330 4.470 -0.001 0.000 0.224 40 S C 1.987 176.588 174.600 0.001 0.000 1.035 40 S CA 2.216 60.419 58.200 0.005 0.000 1.018 40 S CB -1.235 61.968 63.200 0.004 0.000 0.876 40 S HN 0.163 nan 8.310 nan 0.000 0.448 41 T N 2.545 117.099 114.554 0.000 0.000 2.788 41 T HA -0.040 4.310 4.350 -0.001 0.000 0.268 41 T C 1.685 176.377 174.700 -0.013 0.000 1.044 41 T CA 1.342 63.437 62.100 -0.008 0.000 1.139 41 T CB -0.460 68.403 68.868 -0.008 0.000 0.867 41 T HN 0.341 nan 8.240 nan 0.000 0.454 42 L N 1.238 122.457 121.223 -0.007 0.000 2.046 42 L HA -0.010 4.329 4.340 -0.001 0.000 0.208 42 L C 2.416 179.279 176.870 -0.012 0.000 1.077 42 L CA 1.659 56.490 54.840 -0.014 0.000 0.747 42 L CB -0.938 41.125 42.059 0.006 0.000 0.896 42 L HN 0.078 nan 8.230 nan 0.000 0.432 43 S N -1.059 114.640 115.700 -0.002 0.000 2.348 43 S HA -0.241 4.229 4.470 -0.001 0.000 0.221 43 S C 1.965 176.564 174.600 -0.002 0.000 1.033 43 S CA 1.817 60.017 58.200 -0.000 0.000 1.010 43 S CB -0.791 62.412 63.200 0.004 0.000 0.891 43 S HN 0.748 nan 8.310 nan 0.000 0.442 44 T N 1.652 116.204 114.554 -0.003 0.000 2.833 44 T HA 0.000 4.350 4.350 -0.001 0.000 0.269 44 T C 1.669 176.368 174.700 -0.002 0.000 1.054 44 T CA 0.960 63.059 62.100 -0.001 0.000 1.135 44 T CB -0.521 68.346 68.868 -0.002 0.000 0.869 44 T HN 0.337 nan 8.240 nan 0.000 0.466 45 I N 0.440 121.003 120.570 -0.013 0.000 2.202 45 I HA -0.091 4.078 4.170 -0.001 0.000 0.242 45 I C 2.514 178.626 176.117 -0.008 0.000 1.091 45 I CA 1.207 62.497 61.300 -0.017 0.000 1.368 45 I CB -0.318 37.654 38.000 -0.047 0.000 1.058 45 I HN 0.285 nan 8.210 nan 0.000 0.410 46 L N 0.559 121.775 121.223 -0.012 0.000 2.083 46 L HA -0.241 4.099 4.340 -0.001 0.000 0.209 46 L C 2.586 179.458 176.870 0.003 0.000 1.083 46 L CA 1.451 56.287 54.840 -0.006 0.000 0.752 46 L CB -0.566 41.490 42.059 -0.005 0.000 0.899 46 L HN 0.241 nan 8.230 nan 0.000 0.433 47 K N 0.129 120.532 120.400 0.005 0.000 2.148 47 K HA -0.114 4.205 4.320 -0.001 0.000 0.204 47 K C 1.311 177.919 176.600 0.015 0.000 1.050 47 K CA 1.050 57.342 56.287 0.009 0.000 0.942 47 K CB 0.150 32.656 32.500 0.009 0.000 0.724 47 K HN 0.290 nan 8.250 nan 0.000 0.446 48 N N 1.030 119.742 118.700 0.020 0.000 2.314 48 N HA -0.053 4.687 4.740 -0.001 0.000 0.200 48 N C 0.761 176.293 175.510 0.037 0.000 1.135 48 N CA 0.171 53.240 53.050 0.033 0.000 0.835 48 N CB 0.494 39.009 38.487 0.047 0.000 0.989 48 N HN 0.247 nan 8.380 nan 0.000 0.478 49 K N 1.814 122.229 120.400 0.024 0.000 2.066 49 K HA -0.223 4.096 4.320 -0.001 0.000 0.221 49 K C 1.632 178.246 176.600 0.023 0.000 1.056 49 K CA 1.657 57.956 56.287 0.020 0.000 0.950 49 K CB 0.084 32.590 32.500 0.010 0.000 0.726 49 K HN 0.168 nan 8.250 nan 0.000 0.456 50 R N -0.554 119.956 120.500 0.017 0.000 2.092 50 R HA -0.072 4.267 4.340 -0.001 0.000 0.231 50 R C 2.451 178.756 176.300 0.008 0.000 1.119 50 R CA 1.039 57.145 56.100 0.009 0.000 0.970 50 R CB -0.276 30.026 30.300 0.005 0.000 0.864 50 R HN 0.320 nan 8.270 nan 0.000 0.440 51 A N 1.447 124.280 122.820 0.022 0.000 1.873 51 A HA -0.110 4.210 4.320 -0.001 0.000 0.215 51 A C 2.161 179.764 177.584 0.030 0.000 1.186 51 A CA 1.046 53.097 52.037 0.024 0.000 0.616 51 A CB -0.435 18.595 19.000 0.049 0.000 0.823 51 A HN 0.142 nan 8.150 nan 0.000 0.442 52 I N -0.226 120.395 120.570 0.085 0.000 2.163 52 I HA -0.283 3.887 4.170 -0.001 0.000 0.243 52 I C 2.332 178.485 176.117 0.059 0.000 1.085 52 I CA 1.295 62.689 61.300 0.157 0.000 1.347 52 I CB -0.333 37.776 38.000 0.182 0.000 1.044 52 I HN 0.289 nan 8.210 nan 0.000 0.408 53 L N 0.263 121.503 121.223 0.028 0.000 2.141 53 L HA -0.166 4.173 4.340 -0.001 0.000 0.209 53 L C 2.775 179.616 176.870 -0.047 0.000 1.094 53 L CA 1.032 55.873 54.840 0.001 0.000 0.763 53 L CB -0.647 41.414 42.059 0.003 0.000 0.908 53 L HN 0.249 nan 8.230 nan 0.000 0.437 54 A N -0.714 122.068 122.820 -0.065 0.000 1.898 54 A HA -0.152 4.168 4.320 -0.001 0.000 0.216 54 A C 2.515 179.989 177.584 -0.184 0.000 1.181 54 A CA 1.831 53.809 52.037 -0.099 0.000 0.620 54 A CB -0.477 18.476 19.000 -0.078 0.000 0.819 54 A HN 0.329 nan 8.150 nan 0.000 0.442 55 S N -0.639 114.897 115.700 -0.274 0.000 2.356 55 S HA -0.185 4.284 4.470 -0.001 0.000 0.223 55 S C 1.965 176.306 174.600 -0.433 0.000 1.032 55 S CA 1.400 59.287 58.200 -0.523 0.000 1.005 55 S CB -0.313 62.216 63.200 -1.118 0.000 0.867 55 S HN 0.747 nan 8.310 nan 0.000 0.449 56 E N 1.151 121.174 120.200 -0.296 0.000 2.097 56 E HA -0.224 4.125 4.350 -0.001 0.000 0.196 56 E C 2.233 178.808 176.600 -0.043 0.000 1.000 56 E CA 1.070 57.436 56.400 -0.056 0.000 0.804 56 E CB -0.025 29.700 29.700 0.042 0.000 0.740 56 E HN 0.373 nan 8.360 nan 0.000 0.454 57 R N 0.287 120.736 120.500 -0.085 0.000 2.075 57 R HA -0.112 4.228 4.340 -0.001 0.000 0.232 57 R C 2.619 178.848 176.300 -0.118 0.000 1.126 57 R CA 1.535 57.590 56.100 -0.075 0.000 0.963 57 R CB -0.239 30.017 30.300 -0.073 0.000 0.858 57 R HN 0.098 nan 8.270 nan 0.000 0.435 58 K N 0.202 120.470 120.400 -0.220 0.000 2.032 58 K HA -0.189 4.130 4.320 -0.001 0.000 0.209 58 K C 1.413 177.779 176.600 -0.391 0.000 1.048 58 K CA 1.635 57.712 56.287 -0.350 0.000 0.927 58 K CB -0.092 32.079 32.500 -0.548 0.000 0.712 58 K HN 0.231 nan 8.250 nan 0.000 0.441 59 Y N 0.497 120.735 120.300 -0.104 0.000 2.546 59 Y HA 0.073 4.623 4.550 -0.001 0.000 0.287 59 Y C 1.645 177.533 175.900 -0.020 0.000 1.158 59 Y CA 0.166 58.237 58.100 -0.047 0.000 1.307 59 Y CB 0.027 38.472 38.460 -0.024 0.000 1.036 59 Y HN 0.411 nan 8.280 nan 0.000 0.532 60 G N 1.069 109.907 108.800 0.063 0.000 2.672 60 G HA2 -0.460 3.499 3.960 -0.001 0.000 0.324 60 G HA3 -0.460 3.499 3.960 -0.001 0.000 0.324 60 G C 1.266 176.210 174.900 0.072 0.000 1.286 60 G CA 1.684 46.812 45.100 0.048 0.000 1.004 60 G HN 0.623 nan 8.290 nan 0.000 0.548 61 V N -1.540 118.406 119.914 0.052 0.000 2.867 61 V HA 0.293 4.413 4.120 -0.001 0.000 0.260 61 V C 2.760 178.891 176.094 0.061 0.000 1.099 61 V CA 2.612 64.941 62.300 0.047 0.000 1.122 61 V CB -1.033 30.807 31.823 0.027 0.000 0.708 61 V HN 2.034 nan 8.190 nan 0.000 0.490 62 A N -0.118 122.756 122.820 0.091 0.000 2.238 62 A HA 0.158 4.477 4.320 -0.001 0.000 0.208 62 A C 2.211 179.862 177.584 0.112 0.000 1.177 62 A CA 1.006 53.099 52.037 0.094 0.000 0.804 62 A CB -0.548 18.524 19.000 0.120 0.000 0.823 62 A HN 0.540 nan 8.150 nan 0.000 0.482 63 S N -0.356 115.436 115.700 0.153 0.000 2.507 63 S HA -0.089 4.380 4.470 -0.001 0.000 0.235 63 S C 1.698 176.374 174.600 0.127 0.000 0.988 63 S CA 1.522 59.841 58.200 0.199 0.000 0.944 63 S CB -0.245 63.072 63.200 0.195 0.000 0.762 63 S HN 0.650 nan 8.310 nan 0.000 0.526 64 T N 0.099 114.699 114.554 0.075 0.000 3.072 64 T HA 0.014 4.363 4.350 -0.001 0.000 0.266 64 T C 1.411 176.119 174.700 0.014 0.000 1.127 64 T CA 0.856 62.980 62.100 0.041 0.000 1.107 64 T CB -0.175 68.713 68.868 0.033 0.000 0.910 64 T HN 0.520 nan 8.240 nan 0.000 0.513 65 C N -0.550 118.755 119.300 0.008 0.000 3.054 65 C HA 0.419 4.879 4.460 -0.001 0.000 0.527 65 C C 0.962 175.911 174.990 -0.068 0.000 1.347 65 C CA -0.909 58.092 59.018 -0.027 0.000 2.453 65 C CB -0.200 27.528 27.740 -0.020 0.000 3.406 65 C HN 0.274 nan 8.230 nan 0.000 0.562 66 R N 2.534 122.993 120.500 -0.068 0.000 2.570 66 R HA 0.133 4.472 4.340 -0.001 0.000 0.277 66 R C 0.646 176.804 176.300 -0.237 0.000 1.039 66 R CA 1.004 57.009 56.100 -0.159 0.000 1.065 66 R CB 0.208 30.310 30.300 -0.329 0.000 0.964 66 R HN 0.453 nan 8.270 nan 0.000 0.428 67 K N 0.903 121.083 120.400 -0.366 0.000 2.462 67 K HA 0.173 4.493 4.320 -0.001 0.000 0.201 67 K C -0.259 175.888 176.600 -0.755 0.000 1.268 67 K CA 0.239 56.148 56.287 -0.630 0.000 0.933 67 K CB 0.932 33.230 32.500 -0.336 0.000 1.162 67 K HN 0.472 nan 8.250 nan 0.000 0.527 68 T N 1.071 115.459 114.554 -0.276 0.000 2.823 68 T HA 0.152 4.501 4.350 -0.001 0.000 0.279 68 T C -0.364 174.519 174.700 0.304 0.000 0.998 68 T CA -0.571 61.528 62.100 -0.001 0.000 0.994 68 T CB 1.459 70.322 68.868 -0.010 0.000 0.960 68 T HN 0.120 nan 8.240 nan 0.000 0.448 69 N N 2.487 121.468 118.700 0.469 0.000 2.597 69 N HA 0.057 4.796 4.740 -0.001 0.000 0.269 69 N C 0.193 175.870 175.510 0.277 0.000 1.204 69 N CA -0.225 53.097 53.050 0.454 0.000 0.947 69 N CB 0.076 38.778 38.487 0.359 0.000 1.258 69 N HN 0.393 nan 8.380 nan 0.000 0.508 70 K N 1.082 121.610 120.400 0.214 0.000 2.436 70 K HA 0.120 4.440 4.320 -0.001 0.000 0.275 70 K C -0.436 176.266 176.600 0.170 0.000 0.999 70 K CA 0.134 56.510 56.287 0.149 0.000 0.980 70 K CB 0.661 33.223 32.500 0.104 0.000 0.919 70 K HN 0.219 nan 8.250 nan 0.000 0.484 71 L N 2.067 123.365 121.223 0.124 0.000 2.334 71 L HA 0.358 4.697 4.340 -0.001 0.000 0.270 71 L C 0.156 177.085 176.870 0.098 0.000 1.018 71 L CA -1.047 53.865 54.840 0.120 0.000 0.811 71 L CB 1.746 43.856 42.059 0.084 0.000 1.271 71 L HN 0.655 nan 8.230 nan 0.000 0.443 72 S N 1.236 117.009 115.700 0.121 0.000 2.586 72 S HA 0.347 4.816 4.470 -0.001 0.000 0.274 72 S C -1.518 173.065 174.600 -0.028 0.000 1.281 72 S CA -1.323 56.936 58.200 0.098 0.000 1.035 72 S CB 1.125 64.484 63.200 0.264 0.000 0.962 72 S HN 0.498 nan 8.310 nan 0.000 0.512 73 P HA -0.058 nan 4.420 nan 0.000 0.228 73 P C 0.042 177.164 177.300 -0.297 0.000 1.151 73 P CA 1.092 64.013 63.100 -0.298 0.000 0.770 73 P CB -0.254 31.193 31.700 -0.422 0.000 0.786 74 Y N -0.827 119.490 120.300 0.028 0.000 2.625 74 Y HA 0.128 4.677 4.550 -0.001 0.000 0.285 74 Y C 1.922 177.778 175.900 -0.073 0.000 1.168 74 Y CA -0.570 57.468 58.100 -0.103 0.000 1.250 74 Y CB -0.377 37.927 38.460 -0.259 0.000 1.130 74 Y HN -0.055 nan 8.280 nan 0.000 0.526 75 D N 1.524 121.975 120.400 0.085 0.000 2.172 75 D HA -0.261 4.378 4.640 -0.001 0.000 0.196 75 D C 2.211 178.527 176.300 0.027 0.000 0.999 75 D CA 1.634 55.679 54.000 0.074 0.000 0.856 75 D CB 0.204 41.037 40.800 0.056 0.000 0.934 75 D HN 0.251 nan 8.370 nan 0.000 0.453 76 K N -0.198 120.199 120.400 -0.004 0.000 2.057 76 K HA -0.138 4.182 4.320 -0.001 0.000 0.207 76 K C 2.300 178.858 176.600 -0.070 0.000 1.049 76 K CA 0.982 57.249 56.287 -0.033 0.000 0.931 76 K CB -0.289 32.186 32.500 -0.041 0.000 0.714 76 K HN 0.294 nan 8.250 nan 0.000 0.440 77 L N 1.178 122.325 121.223 -0.127 0.000 2.046 77 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 77 L C 1.911 178.685 176.870 -0.161 0.000 1.077 77 L CA 1.669 56.370 54.840 -0.231 0.000 0.747 77 L CB -0.205 41.554 42.059 -0.500 0.000 0.896 77 L HN 0.255 nan 8.230 nan 0.000 0.432 78 E N -0.265 119.880 120.200 -0.091 0.000 2.160 78 E HA -0.191 4.158 4.350 -0.001 0.000 0.195 78 E C 2.006 178.630 176.600 0.040 0.000 0.991 78 E CA 0.935 57.309 56.400 -0.043 0.000 0.810 78 E CB -0.321 29.425 29.700 0.077 0.000 0.742 78 E HN 0.746 nan 8.360 nan 0.000 0.466 79 G N 1.152 109.960 108.800 0.013 0.000 2.414 79 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.215 79 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.215 79 G C 1.553 176.444 174.900 -0.015 0.000 1.188 79 G CA 0.456 45.558 45.100 0.004 0.000 0.783 79 G HN 0.088 nan 8.290 nan 0.000 0.537 80 L N -0.330 120.875 121.223 -0.029 0.000 2.046 80 L HA -0.045 4.294 4.340 -0.001 0.000 0.208 80 L C 2.714 179.597 176.870 0.023 0.000 1.077 80 L CA 0.483 55.311 54.840 -0.021 0.000 0.747 80 L CB -0.491 41.534 42.059 -0.057 0.000 0.896 80 L HN 0.193 nan 8.230 nan 0.000 0.432 81 L N 0.062 121.298 121.223 0.022 0.000 2.012 81 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 81 L C 2.337 179.263 176.870 0.093 0.000 1.073 81 L CA 1.757 56.690 54.840 0.155 0.000 0.748 81 L CB -0.354 41.798 42.059 0.156 0.000 0.891 81 L HN 0.085 nan 8.230 nan 0.000 0.431 82 I N -0.752 119.750 120.570 -0.114 0.000 2.142 82 I HA -0.340 3.830 4.170 -0.001 0.000 0.240 82 I C 2.590 178.337 176.117 -0.615 0.000 1.078 82 I CA 1.313 62.211 61.300 -0.669 0.000 1.343 82 I CB -0.658 37.214 38.000 -0.214 0.000 1.046 82 I HN 0.356 nan 8.210 nan 0.000 0.405 83 A N 0.245 122.933 122.820 -0.221 0.000 1.917 83 A HA -0.301 4.018 4.320 -0.001 0.000 0.219 83 A C 2.070 179.609 177.584 -0.075 0.000 1.182 83 A CA 2.060 54.023 52.037 -0.123 0.000 0.633 83 A CB -1.308 17.671 19.000 -0.035 0.000 0.819 83 A HN 0.704 nan 8.150 nan 0.000 0.448 84 W N 1.144 122.338 121.300 -0.177 0.000 2.352 84 W HA -0.230 4.429 4.660 -0.001 0.000 0.322 84 W C 1.864 178.390 176.519 0.011 0.000 1.208 84 W CA 2.489 59.797 57.345 -0.061 0.000 1.286 84 W CB -0.815 28.644 29.460 -0.002 0.000 1.167 84 W HN 0.481 nan 8.180 nan 0.000 0.469 85 F N 0.923 120.743 119.950 -0.217 0.000 2.407 85 F HA 0.060 4.586 4.527 -0.001 0.000 0.299 85 F C 2.005 177.629 175.800 -0.294 0.000 1.097 85 F CA 1.596 59.232 58.000 -0.606 0.000 1.422 85 F CB -1.562 37.297 39.000 -0.235 0.000 1.067 85 F HN 0.129 nan 8.300 nan 0.000 0.539 86 Q N 0.236 119.948 119.800 -0.146 0.000 2.369 86 Q HA -0.174 4.165 4.340 -0.001 0.000 0.206 86 Q C 2.274 178.240 176.000 -0.055 0.000 0.963 86 Q CA 1.077 56.869 55.803 -0.018 0.000 0.894 86 Q CB -0.139 28.499 28.738 -0.166 0.000 0.965 86 Q HN 0.736 nan 8.270 nan 0.000 0.475 87 Q N -0.283 119.440 119.800 -0.128 0.000 2.269 87 Q HA -0.033 4.307 4.340 -0.001 0.000 0.201 87 Q C 1.634 177.556 176.000 -0.130 0.000 0.946 87 Q CA 0.493 56.229 55.803 -0.113 0.000 0.877 87 Q CB 0.267 28.939 28.738 -0.110 0.000 0.963 87 Q HN 0.430 nan 8.270 nan 0.000 0.472 88 I N 0.003 120.451 120.570 -0.204 0.000 2.406 88 I HA -0.171 3.998 4.170 -0.001 0.000 0.249 88 I C 2.092 178.147 176.117 -0.103 0.000 1.122 88 I CA 0.723 61.906 61.300 -0.194 0.000 1.431 88 I CB -0.075 37.727 38.000 -0.330 0.000 1.087 88 I HN 0.107 nan 8.210 nan 0.000 0.424 89 R N 0.901 121.366 120.500 -0.059 0.000 2.189 89 R HA 0.002 4.342 4.340 -0.001 0.000 0.218 89 R C 2.281 178.567 176.300 -0.023 0.000 1.074 89 R CA 1.014 57.098 56.100 -0.025 0.000 0.991 89 R CB -0.273 30.042 30.300 0.025 0.000 0.883 89 R HN 0.304 nan 8.270 nan 0.000 0.457 90 A N 1.194 123.997 122.820 -0.030 0.000 2.067 90 A HA 0.008 4.327 4.320 -0.001 0.000 0.219 90 A C 1.975 179.543 177.584 -0.027 0.000 1.158 90 A CA 1.402 53.424 52.037 -0.025 0.000 0.661 90 A CB -0.124 18.858 19.000 -0.030 0.000 0.801 90 A HN 0.319 nan 8.150 nan 0.000 0.452 91 A N -1.309 121.490 122.820 -0.035 0.000 2.370 91 A HA 0.455 4.775 4.320 -0.001 0.000 0.238 91 A C 1.499 179.067 177.584 -0.027 0.000 1.289 91 A CA 0.796 52.815 52.037 -0.030 0.000 0.885 91 A CB -1.133 17.847 19.000 -0.034 0.000 0.961 91 A HN 1.767 nan 8.150 nan 0.000 0.499 92 G N -0.545 108.240 108.800 -0.026 0.000 2.221 92 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.265 92 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.265 92 G C -0.109 174.774 174.900 -0.028 0.000 1.041 92 G CA 0.688 45.774 45.100 -0.024 0.000 0.807 92 G HN 0.525 nan 8.290 nan 0.000 0.502 93 L N 0.417 121.618 121.223 -0.037 0.000 2.342 93 L HA 0.651 4.991 4.340 -0.001 0.000 0.271 93 L C -1.774 175.064 176.870 -0.053 0.000 1.008 93 L CA -2.390 52.425 54.840 -0.041 0.000 0.818 93 L CB 2.358 44.391 42.059 -0.043 0.000 1.296 93 L HN -0.012 nan 8.230 nan 0.000 0.427 94 P HA 0.182 nan 4.420 nan 0.000 0.282 94 P C -1.191 176.070 177.300 -0.066 0.000 1.259 94 P CA -0.447 62.616 63.100 -0.061 0.000 0.826 94 P CB 2.551 34.224 31.700 -0.045 0.000 1.064 95 V N 2.775 122.635 119.914 -0.089 0.000 2.334 95 V HA 0.234 4.353 4.120 -0.001 0.000 0.281 95 V C 0.141 176.234 176.094 -0.002 0.000 1.016 95 V CA -0.898 61.368 62.300 -0.057 0.000 0.832 95 V CB 0.304 32.055 31.823 -0.119 0.000 0.999 95 V HN 0.415 nan 8.190 nan 0.000 0.439 96 K N 4.951 125.378 120.400 0.045 0.000 2.472 96 K HA 0.139 4.458 4.320 -0.001 0.000 0.280 96 K C 1.493 178.145 176.600 0.088 0.000 1.028 96 K CA 0.615 56.934 56.287 0.054 0.000 1.045 96 K CB 0.817 33.355 32.500 0.063 0.000 0.902 96 K HN 0.911 nan 8.250 nan 0.000 0.478 97 G N 3.980 112.815 108.800 0.059 0.000 2.503 97 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.221 97 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.221 97 G C 1.293 176.261 174.900 0.113 0.000 1.131 97 G CA 0.518 45.665 45.100 0.079 0.000 0.756 97 G HN 0.551 nan 8.290 nan 0.000 0.572 98 I N 1.057 121.684 120.570 0.094 0.000 2.315 98 I HA -0.080 4.089 4.170 -0.001 0.000 0.248 98 I C 2.610 178.797 176.117 0.117 0.000 1.117 98 I CA 0.763 62.118 61.300 0.092 0.000 1.404 98 I CB -0.534 37.506 38.000 0.067 0.000 1.071 98 I HN 0.110 nan 8.210 nan 0.000 0.419 99 I N -0.074 120.589 120.570 0.155 0.000 2.353 99 I HA -0.219 3.950 4.170 -0.001 0.000 0.248 99 I C 2.544 178.812 176.117 0.251 0.000 1.119 99 I CA 0.959 62.385 61.300 0.209 0.000 1.417 99 I CB -1.227 36.946 38.000 0.289 0.000 1.078 99 I HN 0.176 nan 8.210 nan 0.000 0.421 100 L N 1.321 122.730 121.223 0.310 0.000 2.017 100 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 100 L C 2.603 179.618 176.870 0.241 0.000 1.073 100 L CA 1.945 57.005 54.840 0.365 0.000 0.745 100 L CB -0.572 41.708 42.059 0.367 0.000 0.894 100 L HN 0.114 nan 8.230 nan 0.000 0.432 101 K N -0.706 119.824 120.400 0.217 0.000 2.211 101 K HA -0.238 4.081 4.320 -0.001 0.000 0.203 101 K C 2.082 178.742 176.600 0.100 0.000 1.050 101 K CA 1.570 57.980 56.287 0.206 0.000 0.945 101 K CB -0.091 32.511 32.500 0.170 0.000 0.732 101 K HN 0.530 nan 8.250 nan 0.000 0.451 102 E N 0.516 120.749 120.200 0.055 0.000 2.046 102 E HA -0.220 4.129 4.350 -0.001 0.000 0.190 102 E C 1.854 178.406 176.600 -0.080 0.000 0.982 102 E CA 1.090 57.489 56.400 -0.003 0.000 0.800 102 E CB 0.073 29.780 29.700 0.012 0.000 0.756 102 E HN 0.049 nan 8.360 nan 0.000 0.449 103 K N 0.779 121.075 120.400 -0.175 0.000 2.097 103 K HA -0.065 4.255 4.320 -0.001 0.000 0.206 103 K C 1.727 178.155 176.600 -0.287 0.000 1.049 103 K CA 1.442 57.484 56.287 -0.408 0.000 0.933 103 K CB -0.452 31.434 32.500 -1.024 0.000 0.717 103 K HN 0.181 nan 8.250 nan 0.000 0.442 104 A N 0.511 123.259 122.820 -0.119 0.000 1.930 104 A HA -0.067 4.253 4.320 -0.001 0.000 0.217 104 A C 2.174 179.726 177.584 -0.054 0.000 1.175 104 A CA 1.432 53.427 52.037 -0.069 0.000 0.627 104 A CB -0.610 18.486 19.000 0.159 0.000 0.815 104 A HN 0.319 nan 8.150 nan 0.000 0.443 105 L N -1.292 119.939 121.223 0.013 0.000 2.141 105 L HA -0.143 4.196 4.340 -0.001 0.000 0.209 105 L C 2.828 179.662 176.870 -0.061 0.000 1.094 105 L CA 1.128 55.975 54.840 0.013 0.000 0.763 105 L CB -0.370 41.673 42.059 -0.026 0.000 0.908 105 L HN 0.360 nan 8.230 nan 0.000 0.437 106 R N -0.063 120.373 120.500 -0.106 0.000 2.073 106 R HA -0.038 4.301 4.340 -0.001 0.000 0.229 106 R C 2.271 178.484 176.300 -0.145 0.000 1.120 106 R CA 1.069 57.097 56.100 -0.120 0.000 0.967 106 R CB -0.186 30.031 30.300 -0.138 0.000 0.862 106 R HN 0.283 nan 8.270 nan 0.000 0.436 107 I N 0.618 121.071 120.570 -0.195 0.000 2.286 107 I HA -0.238 3.932 4.170 -0.001 0.000 0.248 107 I C 2.517 178.500 176.117 -0.223 0.000 1.115 107 I CA 1.134 62.307 61.300 -0.211 0.000 1.392 107 I CB -0.393 37.454 38.000 -0.255 0.000 1.065 107 I HN 0.196 nan 8.210 nan 0.000 0.418 108 A N 0.437 123.099 122.820 -0.263 0.000 1.933 108 A HA -0.219 4.101 4.320 -0.001 0.000 0.218 108 A C 2.212 179.710 177.584 -0.143 0.000 1.175 108 A CA 1.602 53.479 52.037 -0.266 0.000 0.628 108 A CB -0.504 18.371 19.000 -0.208 0.000 0.814 108 A HN 0.437 nan 8.150 nan 0.000 0.444 109 E N -0.369 119.767 120.200 -0.106 0.000 2.072 109 E HA -0.171 4.179 4.350 -0.001 0.000 0.191 109 E C 2.012 178.567 176.600 -0.076 0.000 0.985 109 E CA 1.171 57.525 56.400 -0.077 0.000 0.801 109 E CB -0.145 29.516 29.700 -0.066 0.000 0.750 109 E HN 0.667 nan 8.360 nan 0.000 0.452 110 E N 0.321 120.467 120.200 -0.089 0.000 2.110 110 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 110 E C 1.879 178.434 176.600 -0.076 0.000 0.988 110 E CA 0.717 57.071 56.400 -0.078 0.000 0.804 110 E CB 0.041 29.691 29.700 -0.084 0.000 0.745 110 E HN 0.136 nan 8.360 nan 0.000 0.458 111 L N -0.471 120.693 121.223 -0.098 0.000 2.478 111 L HA 0.068 4.407 4.340 -0.001 0.000 0.223 111 L C 1.484 178.312 176.870 -0.069 0.000 1.140 111 L CA 1.278 56.064 54.840 -0.089 0.000 0.842 111 L CB -0.425 41.561 42.059 -0.123 0.000 0.953 111 L HN 0.271 nan 8.230 nan 0.000 0.452 112 G N -0.592 108.169 108.800 -0.067 0.000 2.160 112 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.244 112 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.244 112 G C 0.459 175.336 174.900 -0.040 0.000 1.022 112 G CA 0.205 45.277 45.100 -0.046 0.000 0.741 112 G HN 0.284 nan 8.290 nan 0.000 0.508 113 M N 1.434 120.999 119.600 -0.059 0.000 2.974 113 M HA 0.212 4.691 4.480 -0.001 0.000 0.301 113 M C 0.665 176.954 176.300 -0.019 0.000 1.409 113 M CA -0.333 54.945 55.300 -0.036 0.000 1.515 113 M CB 0.281 32.823 32.600 -0.097 0.000 1.163 113 M HN 0.037 nan 8.290 nan 0.000 0.520 114 D N 0.856 121.252 120.400 -0.007 0.000 2.310 114 D HA -0.118 4.521 4.640 -0.001 0.000 0.212 114 D C 0.735 177.031 176.300 -0.006 0.000 0.965 114 D CA 1.145 55.139 54.000 -0.011 0.000 0.879 114 D CB 0.162 40.957 40.800 -0.009 0.000 0.921 114 D HN 0.499 nan 8.370 nan 0.000 0.510 115 D N -0.634 119.780 120.400 0.023 0.000 2.339 115 D HA 0.008 4.647 4.640 -0.001 0.000 0.217 115 D C 0.211 176.505 176.300 -0.010 0.000 1.050 115 D CA -0.250 53.769 54.000 0.031 0.000 0.856 115 D CB -0.082 40.772 40.800 0.090 0.000 0.922 115 D HN 0.082 nan 8.370 nan 0.000 0.518 116 F N 0.845 120.624 119.950 -0.285 0.000 2.484 116 F HA 0.151 4.678 4.527 -0.001 0.000 0.360 116 F C 1.401 176.961 175.800 -0.400 0.000 1.101 116 F CA 0.610 58.253 58.000 -0.595 0.000 1.251 116 F CB 1.247 39.773 39.000 -0.790 0.000 1.132 116 F HN -0.309 nan 8.300 nan 0.000 0.570 117 T N 4.899 118.787 114.554 -1.110 0.000 3.016 117 T HA 0.310 4.660 4.350 -0.001 0.000 0.271 117 T C 0.669 174.808 174.700 -0.937 0.000 0.968 117 T CA 0.429 62.085 62.100 -0.741 0.000 0.891 117 T CB -0.136 68.506 68.868 -0.377 0.000 1.149 117 T HN 0.960 nan 8.240 nan 0.000 0.524 118 A N 2.082 123.749 122.820 -1.920 0.000 2.832 118 A HA -0.155 4.164 4.320 -0.001 0.000 0.280 118 A C 0.986 178.457 177.584 -0.188 0.000 1.464 118 A CA 0.717 52.090 52.037 -1.106 0.000 0.804 118 A CB -2.608 16.100 19.000 -0.486 0.000 1.020 118 A HN 1.087 nan 8.150 nan 0.000 0.563 119 S N -0.092 115.486 115.700 -0.203 0.000 2.549 119 S HA 0.095 4.564 4.470 -0.001 0.000 0.278 119 S C 1.236 175.940 174.600 0.174 0.000 1.344 119 S CA 0.379 58.590 58.200 0.018 0.000 1.025 119 S CB 0.342 63.568 63.200 0.042 0.000 0.851 119 S HN 0.562 nan 8.310 nan 0.000 0.530 120 N N 2.637 121.400 118.700 0.106 0.000 2.104 120 N HA -0.079 4.661 4.740 -0.001 0.000 0.190 120 N C 1.987 177.565 175.510 0.114 0.000 1.024 120 N CA 1.691 54.801 53.050 0.100 0.000 0.853 120 N CB -1.465 37.058 38.487 0.059 0.000 1.008 120 N HN 0.858 nan 8.380 nan 0.000 0.424 121 G N -0.070 108.806 108.800 0.127 0.000 2.446 121 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.217 121 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.217 121 G C 1.421 176.423 174.900 0.170 0.000 1.168 121 G CA 0.802 45.980 45.100 0.129 0.000 0.771 121 G HN 0.458 nan 8.290 nan 0.000 0.551 122 W N 0.948 122.316 121.300 0.115 0.000 2.355 122 W HA -0.041 4.619 4.660 -0.001 0.000 0.309 122 W C 2.166 178.823 176.519 0.230 0.000 1.206 122 W CA 1.475 58.936 57.345 0.193 0.000 1.284 122 W CB -0.533 29.054 29.460 0.213 0.000 1.145 122 W HN 0.156 nan 8.180 nan 0.000 0.502 123 L N 1.371 122.548 121.223 -0.076 0.000 2.017 123 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 123 L C 2.060 178.805 176.870 -0.207 0.000 1.073 123 L CA 2.827 57.461 54.840 -0.345 0.000 0.745 123 L CB -1.506 40.600 42.059 0.078 0.000 0.894 123 L HN 0.123 nan 8.230 nan 0.000 0.432 124 D N -0.764 119.590 120.400 -0.076 0.000 2.084 124 D HA -0.217 4.422 4.640 -0.001 0.000 0.194 124 D C 2.329 178.585 176.300 -0.073 0.000 0.990 124 D CA 1.520 55.489 54.000 -0.052 0.000 0.826 124 D CB -0.020 40.775 40.800 -0.008 0.000 0.971 124 D HN 0.244 nan 8.370 nan 0.000 0.453 125 R N -1.013 119.451 120.500 -0.061 0.000 2.091 125 R HA -0.118 4.222 4.340 -0.001 0.000 0.238 125 R C 2.423 178.700 176.300 -0.037 0.000 1.136 125 R CA 1.357 57.441 56.100 -0.027 0.000 0.959 125 R CB -0.577 29.739 30.300 0.026 0.000 0.856 125 R HN 0.317 nan 8.270 nan 0.000 0.437 126 F N 1.412 121.147 119.950 -0.358 0.000 2.075 126 F HA -0.235 4.291 4.527 -0.001 0.000 0.297 126 F C 2.299 178.003 175.800 -0.160 0.000 1.113 126 F CA 1.410 59.214 58.000 -0.326 0.000 1.218 126 F CB 0.030 38.603 39.000 -0.712 0.000 0.984 126 F HN -0.130 nan 8.300 nan 0.000 0.472 127 R N 0.065 120.382 120.500 -0.304 0.000 2.117 127 R HA -0.172 4.167 4.340 -0.001 0.000 0.243 127 R C 2.237 178.397 176.300 -0.233 0.000 1.143 127 R CA 1.937 57.843 56.100 -0.324 0.000 0.968 127 R CB -0.343 29.853 30.300 -0.173 0.000 0.863 127 R HN 0.365 nan 8.270 nan 0.000 0.444 128 R N -0.412 120.006 120.500 -0.137 0.000 2.173 128 R HA 0.045 4.385 4.340 -0.001 0.000 0.208 128 R C 2.239 178.522 176.300 -0.028 0.000 1.035 128 R CA 0.317 56.374 56.100 -0.071 0.000 1.004 128 R CB -0.048 30.230 30.300 -0.037 0.000 0.917 128 R HN 0.162 nan 8.270 nan 0.000 0.462 129 R N 1.851 122.343 120.500 -0.013 0.000 2.104 129 R HA -0.153 4.186 4.340 -0.001 0.000 0.219 129 R C 2.065 178.430 176.300 0.109 0.000 1.150 129 R CA 1.938 58.101 56.100 0.105 0.000 0.900 129 R CB -0.201 30.198 30.300 0.165 0.000 0.804 129 R HN 0.011 nan 8.270 nan 0.000 0.448 130 R N 1.889 122.373 120.500 -0.025 0.000 2.355 130 R HA -0.037 4.303 4.340 -0.001 0.000 0.219 130 R C 0.582 176.824 176.300 -0.096 0.000 1.107 130 R CA 0.954 57.007 56.100 -0.079 0.000 1.021 130 R CB -1.116 29.074 30.300 -0.183 0.000 0.852 130 R HN 0.538 nan 8.270 nan 0.000 0.475 131 S N 0.000 115.633 115.700 -0.111 0.000 2.498 131 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 131 S CA 0.000 58.147 58.200 -0.088 0.000 1.107 131 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 131 S HN 0.000 nan 8.310 nan 0.000 0.517