REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2v5q_1_C DATA FIRST_RESID 12 DATA SEQUENCE SDLGKKLLEA ARAGQDDEVR ILIANGADVN AVDNTGLTPL HLAAVSGHLE DATA SEQUENCE IVEVLLKHGA DVDAADVYGF TPLHLAAMTG HLEIVEVLLK YGADVNAFDM DATA SEQUENCE TGSTPLHLAA DEGHLEIVEV LLKYGADVNA 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.600 174.600 -0.000 0.000 1.055 12 S CA 0.000 58.201 58.200 0.001 0.000 1.107 12 S CB 0.000 63.201 63.200 0.001 0.000 0.593 13 D N 1.692 122.092 120.400 -0.001 0.000 2.162 13 D HA 0.146 4.793 4.640 0.013 0.000 0.203 13 D C 1.878 178.175 176.300 -0.004 0.000 0.967 13 D CA 1.239 55.237 54.000 -0.002 0.000 0.840 13 D CB -0.161 40.637 40.800 -0.003 0.000 0.972 13 D HN 0.518 nan 8.370 nan 0.000 0.482 14 L N -0.282 120.937 121.223 -0.005 0.000 2.093 14 L HA 0.034 4.382 4.340 0.013 0.000 0.208 14 L C 2.553 179.418 176.870 -0.008 0.000 1.085 14 L CA 1.151 55.985 54.840 -0.009 0.000 0.755 14 L CB -0.745 41.308 42.059 -0.011 0.000 0.904 14 L HN 0.127 nan 8.230 nan 0.000 0.435 15 G N 0.314 109.112 108.800 -0.004 0.000 2.476 15 G HA2 -0.273 3.695 3.960 0.013 0.000 0.218 15 G HA3 -0.273 3.695 3.960 0.013 0.000 0.218 15 G C 1.681 176.582 174.900 0.002 0.000 1.164 15 G CA 0.713 45.814 45.100 0.001 0.000 0.768 15 G HN 0.296 nan 8.290 nan 0.000 0.560 16 K N 0.299 120.700 120.400 0.002 0.000 2.057 16 K HA -0.067 4.261 4.320 0.013 0.000 0.207 16 K C 2.596 179.196 176.600 0.001 0.000 1.049 16 K CA 1.313 57.601 56.287 0.003 0.000 0.931 16 K CB -0.155 32.346 32.500 0.002 0.000 0.714 16 K HN 0.200 nan 8.250 nan 0.000 0.440 17 K N 0.687 121.084 120.400 -0.004 0.000 2.057 17 K HA -0.145 4.183 4.320 0.013 0.000 0.207 17 K C 2.057 178.650 176.600 -0.011 0.000 1.049 17 K CA 0.875 57.157 56.287 -0.008 0.000 0.931 17 K CB -0.145 32.348 32.500 -0.012 0.000 0.714 17 K HN -0.009 nan 8.250 nan 0.000 0.440 18 L N 1.348 122.564 121.223 -0.012 0.000 2.017 18 L HA -0.143 4.205 4.340 0.013 0.000 0.208 18 L C 1.778 178.647 176.870 -0.003 0.000 1.073 18 L CA 1.528 56.358 54.840 -0.015 0.000 0.745 18 L CB -0.417 41.632 42.059 -0.017 0.000 0.894 18 L HN 0.152 nan 8.230 nan 0.000 0.432 19 L N -0.645 120.583 121.223 0.008 0.000 2.013 19 L HA -0.280 4.068 4.340 0.013 0.000 0.212 19 L C 2.528 179.410 176.870 0.021 0.000 1.073 19 L CA 1.876 56.729 54.840 0.021 0.000 0.753 19 L CB -0.590 41.482 42.059 0.023 0.000 0.890 19 L HN 0.362 nan 8.230 nan 0.000 0.432 20 E N -0.327 119.880 120.200 0.011 0.000 2.072 20 E HA -0.177 4.181 4.350 0.013 0.000 0.191 20 E C 2.300 178.899 176.600 -0.001 0.000 0.985 20 E CA 1.024 57.429 56.400 0.009 0.000 0.801 20 E CB -0.183 29.519 29.700 0.003 0.000 0.750 20 E HN 0.501 nan 8.360 nan 0.000 0.452 21 A N 1.454 124.265 122.820 -0.014 0.000 1.902 21 A HA -0.101 4.227 4.320 0.013 0.000 0.217 21 A C 2.370 179.927 177.584 -0.045 0.000 1.181 21 A CA 1.635 53.651 52.037 -0.036 0.000 0.623 21 A CB -0.604 18.371 19.000 -0.043 0.000 0.818 21 A HN 0.288 nan 8.150 nan 0.000 0.443 22 A N -0.340 122.472 122.820 -0.014 0.000 1.898 22 A HA -0.145 4.183 4.320 0.013 0.000 0.216 22 A C 2.243 179.874 177.584 0.078 0.000 1.181 22 A CA 1.694 53.739 52.037 0.013 0.000 0.620 22 A CB -0.487 18.532 19.000 0.031 0.000 0.819 22 A HN 0.540 nan 8.150 nan 0.000 0.442 23 R N -0.416 120.132 120.500 0.079 0.000 2.096 23 R HA -0.083 4.265 4.340 0.013 0.000 0.235 23 R C 1.948 178.336 176.300 0.148 0.000 1.127 23 R CA 1.395 57.569 56.100 0.124 0.000 0.968 23 R CB -0.301 30.046 30.300 0.078 0.000 0.861 23 R HN 0.434 nan 8.270 nan 0.000 0.440 24 A N -0.498 122.338 122.820 0.026 0.000 2.251 24 A HA 0.219 4.547 4.320 0.013 0.000 0.209 24 A C 1.219 178.667 177.584 -0.227 0.000 1.187 24 A CA 0.636 52.660 52.037 -0.021 0.000 0.823 24 A CB -0.096 18.887 19.000 -0.029 0.000 0.846 24 A HN 0.556 nan 8.150 nan 0.000 0.486 25 G N -0.673 107.799 108.800 -0.546 0.000 2.176 25 G HA2 -0.224 3.744 3.960 0.013 0.000 0.252 25 G HA3 -0.224 3.744 3.960 0.013 0.000 0.252 25 G C -0.043 174.598 174.900 -0.431 0.000 1.024 25 G CA 0.183 44.639 45.100 -1.072 0.000 0.755 25 G HN 0.459 nan 8.290 nan 0.000 0.507 26 Q N 0.611 120.265 119.800 -0.243 0.000 2.553 26 Q HA 0.149 4.497 4.340 0.013 0.000 0.221 26 Q C 1.155 177.084 176.000 -0.117 0.000 1.219 26 Q CA -0.226 55.491 55.803 -0.143 0.000 0.955 26 Q CB 0.421 29.103 28.738 -0.094 0.000 1.399 26 Q HN 0.548 nan 8.270 nan 0.000 0.551 27 D N 1.570 121.901 120.400 -0.115 0.000 2.106 27 D HA -0.200 4.448 4.640 0.013 0.000 0.191 27 D C 0.550 176.812 176.300 -0.064 0.000 0.997 27 D CA 1.500 55.450 54.000 -0.083 0.000 0.834 27 D CB 0.486 41.246 40.800 -0.068 0.000 0.956 27 D HN 0.451 nan 8.370 nan 0.000 0.448 28 D N 0.766 121.133 120.400 -0.055 0.000 2.117 28 D HA -0.126 4.522 4.640 0.013 0.000 0.197 28 D C 2.022 178.294 176.300 -0.048 0.000 0.987 28 D CA 0.679 54.652 54.000 -0.045 0.000 0.829 28 D CB -0.309 40.469 40.800 -0.036 0.000 0.961 28 D HN 0.158 nan 8.370 nan 0.000 0.460 29 E N 0.556 120.726 120.200 -0.051 0.000 2.085 29 E HA -0.111 4.247 4.350 0.013 0.000 0.194 29 E C 2.382 178.948 176.600 -0.057 0.000 0.994 29 E CA 0.294 56.665 56.400 -0.049 0.000 0.801 29 E CB -0.252 29.419 29.700 -0.047 0.000 0.743 29 E HN 0.114 nan 8.360 nan 0.000 0.453 30 V N 1.337 121.212 119.914 -0.066 0.000 2.287 30 V HA -0.286 3.842 4.120 0.013 0.000 0.248 30 V C 2.498 178.535 176.094 -0.095 0.000 1.053 30 V CA 1.967 64.221 62.300 -0.076 0.000 1.027 30 V CB -0.409 31.368 31.823 -0.076 0.000 0.646 30 V HN 0.226 nan 8.190 nan 0.000 0.447 31 R N -0.593 119.855 120.500 -0.087 0.000 2.081 31 R HA -0.085 4.263 4.340 0.013 0.000 0.235 31 R C 2.253 178.502 176.300 -0.086 0.000 1.131 31 R CA 1.683 57.724 56.100 -0.098 0.000 0.960 31 R CB -0.462 29.802 30.300 -0.059 0.000 0.856 31 R HN 0.446 nan 8.270 nan 0.000 0.436 32 I N 1.026 121.559 120.570 -0.061 0.000 2.179 32 I HA -0.310 3.868 4.170 0.013 0.000 0.242 32 I C 2.302 178.389 176.117 -0.051 0.000 1.088 32 I CA 1.368 62.640 61.300 -0.047 0.000 1.357 32 I CB -0.305 37.673 38.000 -0.036 0.000 1.051 32 I HN 0.114 nan 8.210 nan 0.000 0.409 33 L N 0.290 121.480 121.223 -0.056 0.000 2.042 33 L HA -0.251 4.097 4.340 0.013 0.000 0.210 33 L C 2.502 179.332 176.870 -0.066 0.000 1.076 33 L CA 1.565 56.373 54.840 -0.053 0.000 0.749 33 L CB -0.520 41.509 42.059 -0.049 0.000 0.893 33 L HN 0.243 nan 8.230 nan 0.000 0.432 34 I N -0.316 120.190 120.570 -0.107 0.000 2.315 34 I HA -0.250 3.928 4.170 0.013 0.000 0.248 34 I C 2.713 178.767 176.117 -0.105 0.000 1.117 34 I CA 1.065 62.274 61.300 -0.151 0.000 1.404 34 I CB -0.473 37.329 38.000 -0.329 0.000 1.071 34 I HN 0.206 nan 8.210 nan 0.000 0.419 35 A N 0.670 123.441 122.820 -0.082 0.000 2.015 35 A HA -0.125 4.203 4.320 0.013 0.000 0.219 35 A C 1.783 179.354 177.584 -0.020 0.000 1.163 35 A CA 1.372 53.388 52.037 -0.036 0.000 0.646 35 A CB -0.415 18.570 19.000 -0.026 0.000 0.806 35 A HN 0.389 nan 8.150 nan 0.000 0.448 36 N N -0.758 117.926 118.700 -0.027 0.000 2.336 36 N HA 0.187 4.935 4.740 0.013 0.000 0.189 36 N C 0.922 176.424 175.510 -0.014 0.000 1.113 36 N CA 0.977 54.017 53.050 -0.017 0.000 0.858 36 N CB 0.556 39.032 38.487 -0.018 0.000 0.970 36 N HN 0.614 nan 8.380 nan 0.000 0.471 37 G N -0.287 108.502 108.800 -0.017 0.000 2.131 37 G HA2 -0.184 3.784 3.960 0.013 0.000 0.201 37 G HA3 -0.184 3.784 3.960 0.013 0.000 0.201 37 G C 0.157 175.050 174.900 -0.011 0.000 1.000 37 G CA -0.048 45.047 45.100 -0.008 0.000 0.680 37 G HN 0.536 nan 8.290 nan 0.000 0.514 38 A N 0.108 122.914 122.820 -0.023 0.000 2.477 38 A HA 0.502 4.830 4.320 0.013 0.000 0.246 38 A C 0.481 178.057 177.584 -0.014 0.000 1.078 38 A CA 0.595 52.620 52.037 -0.020 0.000 0.770 38 A CB 0.386 19.368 19.000 -0.030 0.000 1.011 38 A HN 0.576 nan 8.150 nan 0.000 0.494 39 D N 2.218 122.616 120.400 -0.003 0.000 2.346 39 D HA 0.160 4.808 4.640 0.013 0.000 0.260 39 D C 1.399 177.704 176.300 0.008 0.000 1.252 39 D CA 0.353 54.357 54.000 0.007 0.000 0.895 39 D CB 0.706 41.513 40.800 0.012 0.000 1.097 39 D HN 0.424 nan 8.370 nan 0.000 0.489 40 V N 2.023 121.943 119.914 0.010 0.000 2.867 40 V HA -0.094 4.034 4.120 0.013 0.000 0.260 40 V C 0.870 176.980 176.094 0.027 0.000 1.099 40 V CA 1.161 63.468 62.300 0.012 0.000 1.122 40 V CB -0.459 31.378 31.823 0.024 0.000 0.708 40 V HN 0.438 nan 8.190 nan 0.000 0.490 41 N N 0.982 119.701 118.700 0.032 0.000 2.234 41 N HA 0.458 5.206 4.740 0.013 0.000 0.227 41 N C 0.652 176.189 175.510 0.044 0.000 1.151 41 N CA 0.620 53.697 53.050 0.044 0.000 0.865 41 N CB 0.913 39.426 38.487 0.043 0.000 1.066 41 N HN 0.652 nan 8.380 nan 0.000 0.515 42 A N 0.532 123.373 122.820 0.035 0.000 2.547 42 A HA 0.226 4.554 4.320 0.013 0.000 0.233 42 A C 0.274 177.882 177.584 0.039 0.000 1.067 42 A CA 0.230 52.285 52.037 0.030 0.000 0.763 42 A CB 0.545 19.557 19.000 0.020 0.000 1.007 42 A HN 0.064 nan 8.150 nan 0.000 0.506 43 V N 2.783 122.714 119.914 0.028 0.000 2.709 43 V HA 0.503 4.631 4.120 0.013 0.000 0.308 43 V C -0.667 175.431 176.094 0.008 0.000 1.062 43 V CA -0.478 61.835 62.300 0.022 0.000 0.901 43 V CB 1.796 33.630 31.823 0.017 0.000 1.003 43 V HN 1.183 nan 8.190 nan 0.000 0.425 44 D N 4.488 124.889 120.400 0.001 0.000 2.478 44 D HA 0.120 4.768 4.640 0.013 0.000 0.274 44 D C 0.872 177.162 176.300 -0.016 0.000 1.234 44 D CA -0.010 53.988 54.000 -0.003 0.000 1.069 44 D CB 0.310 41.113 40.800 0.005 0.000 1.113 44 D HN 0.562 nan 8.370 nan 0.000 0.571 45 N N -1.824 116.867 118.700 -0.015 0.000 2.609 45 N HA -0.119 4.628 4.740 0.013 0.000 0.190 45 N C 0.747 176.230 175.510 -0.044 0.000 1.157 45 N CA 1.218 54.253 53.050 -0.024 0.000 0.918 45 N CB -0.660 37.817 38.487 -0.017 0.000 0.978 45 N HN 0.529 nan 8.380 nan 0.000 0.448 46 T N -5.918 108.606 114.554 -0.050 0.000 3.288 46 T HA 0.520 4.878 4.350 0.013 0.000 0.293 46 T C 1.048 175.681 174.700 -0.111 0.000 1.008 46 T CA -0.115 61.930 62.100 -0.091 0.000 0.929 46 T CB -0.134 68.689 68.868 -0.074 0.000 1.152 46 T HN 0.306 nan 8.240 nan 0.000 0.517 47 G N 1.593 110.340 108.800 -0.089 0.000 2.157 47 G HA2 -0.211 3.757 3.960 0.013 0.000 0.248 47 G HA3 -0.211 3.757 3.960 0.013 0.000 0.248 47 G C -0.074 174.722 174.900 -0.173 0.000 0.979 47 G CA -0.044 44.995 45.100 -0.102 0.000 0.650 47 G HN 0.650 nan 8.290 nan 0.000 0.529 48 L N 2.301 123.426 121.223 -0.164 0.000 2.360 48 L HA 0.484 4.832 4.340 0.013 0.000 0.276 48 L C 1.453 178.325 176.870 0.003 0.000 1.121 48 L CA 0.233 54.947 54.840 -0.210 0.000 0.845 48 L CB 0.873 42.890 42.059 -0.070 0.000 1.143 48 L HN 0.404 nan 8.230 nan 0.000 0.452 49 T N -0.183 114.500 114.554 0.215 0.000 2.912 49 T HA 0.348 4.706 4.350 0.013 0.000 0.280 49 T C -1.936 172.872 174.700 0.179 0.000 0.989 49 T CA -2.000 60.235 62.100 0.226 0.000 0.995 49 T CB 1.522 70.560 68.868 0.283 0.000 1.077 49 T HN 0.266 nan 8.240 nan 0.000 0.531 50 P HA -0.074 nan 4.420 nan 0.000 0.217 50 P C 1.558 178.899 177.300 0.068 0.000 1.148 50 P CA 0.402 63.544 63.100 0.070 0.000 0.828 50 P CB -0.029 31.691 31.700 0.033 0.000 0.783 51 L N -1.411 119.845 121.223 0.055 0.000 2.056 51 L HA -0.155 4.193 4.340 0.013 0.000 0.207 51 L C 2.175 179.045 176.870 0.001 0.000 1.078 51 L CA 2.009 56.844 54.840 -0.008 0.000 0.749 51 L CB -1.382 40.636 42.059 -0.068 0.000 0.901 51 L HN 0.022 nan 8.230 nan 0.000 0.433 52 H N -1.153 117.944 119.070 0.044 0.000 2.352 52 H HA -0.154 4.412 4.556 0.016 0.000 0.299 52 H C 2.184 177.538 175.328 0.043 0.000 1.097 52 H CA 2.245 58.328 56.048 0.059 0.000 1.311 52 H CB -0.183 29.632 29.762 0.087 0.000 1.377 52 H HN 0.270 nan 8.280 nan 0.000 0.504 53 L N -0.514 120.818 121.223 0.182 0.000 2.072 53 L HA -0.095 4.253 4.340 0.013 0.000 0.205 53 L C 2.684 179.606 176.870 0.087 0.000 1.079 53 L CA 0.805 55.717 54.840 0.120 0.000 0.752 53 L CB -0.386 41.736 42.059 0.105 0.000 0.906 53 L HN 0.340 nan 8.230 nan 0.000 0.436 54 A N -0.061 122.806 122.820 0.079 0.000 1.929 54 A HA -0.072 4.256 4.320 0.013 0.000 0.216 54 A C 2.524 180.080 177.584 -0.046 0.000 1.176 54 A CA 1.422 53.502 52.037 0.072 0.000 0.628 54 A CB -0.587 18.453 19.000 0.066 0.000 0.816 54 A HN 0.366 nan 8.150 nan 0.000 0.444 55 A N -0.691 122.110 122.820 -0.031 0.000 1.865 55 A HA -0.079 4.249 4.320 0.013 0.000 0.217 55 A C 2.273 179.832 177.584 -0.042 0.000 1.191 55 A CA 1.834 53.839 52.037 -0.053 0.000 0.623 55 A CB -1.146 17.840 19.000 -0.024 0.000 0.826 55 A HN 0.689 nan 8.150 nan 0.000 0.444 56 V N 0.103 120.021 119.914 0.008 0.000 2.759 56 V HA -0.113 4.015 4.120 0.013 0.000 0.256 56 V C 1.996 178.092 176.094 0.003 0.000 1.080 56 V CA 2.323 64.645 62.300 0.037 0.000 1.101 56 V CB -0.202 31.646 31.823 0.043 0.000 0.698 56 V HN 0.543 nan 8.190 nan 0.000 0.477 57 S N -0.360 115.249 115.700 -0.150 0.000 2.556 57 S HA 0.341 4.819 4.470 0.013 0.000 0.216 57 S C 1.368 175.557 174.600 -0.686 0.000 0.970 57 S CA 0.555 58.556 58.200 -0.332 0.000 0.912 57 S CB 0.752 63.730 63.200 -0.371 0.000 0.790 57 S HN 1.007 nan 8.310 nan 0.000 0.504 58 G N 2.328 110.663 108.800 -0.776 0.000 2.143 58 G HA2 -0.222 3.746 3.960 0.013 0.000 0.248 58 G HA3 -0.222 3.746 3.960 0.013 0.000 0.248 58 G C -0.271 174.284 174.900 -0.577 0.000 0.991 58 G CA -0.277 44.164 45.100 -1.099 0.000 0.689 58 G HN 0.598 nan 8.290 nan 0.000 0.522 59 H N 0.219 119.152 119.070 -0.227 0.000 2.982 59 H HA 0.324 4.886 4.556 0.010 0.000 0.261 59 H C 1.616 176.868 175.328 -0.128 0.000 1.603 59 H CA -0.046 55.918 56.048 -0.139 0.000 1.398 59 H CB 0.684 30.392 29.762 -0.091 0.000 1.693 59 H HN 0.264 nan 8.280 nan 0.000 0.535 60 L N 2.510 123.708 121.223 -0.042 0.000 2.013 60 L HA -0.202 4.146 4.340 0.013 0.000 0.212 60 L C 1.666 178.516 176.870 -0.033 0.000 1.073 60 L CA 1.892 56.700 54.840 -0.054 0.000 0.753 60 L CB -0.021 42.008 42.059 -0.049 0.000 0.890 60 L HN 0.319 nan 8.230 nan 0.000 0.432 61 E N -0.286 119.905 120.200 -0.015 0.000 2.106 61 E HA -0.162 4.196 4.350 0.013 0.000 0.192 61 E C 2.202 178.786 176.600 -0.028 0.000 0.984 61 E CA 1.710 58.098 56.400 -0.020 0.000 0.806 61 E CB -0.340 29.351 29.700 -0.015 0.000 0.750 61 E HN 0.568 nan 8.360 nan 0.000 0.458 62 I N -0.081 120.478 120.570 -0.019 0.000 2.252 62 I HA -0.241 3.937 4.170 0.013 0.000 0.245 62 I C 2.039 178.133 176.117 -0.038 0.000 1.102 62 I CA 0.555 61.839 61.300 -0.027 0.000 1.385 62 I CB -0.133 37.857 38.000 -0.017 0.000 1.064 62 I HN 0.003 nan 8.210 nan 0.000 0.414 63 V N 0.715 120.604 119.914 -0.042 0.000 2.252 63 V HA -0.366 3.761 4.120 0.013 0.000 0.249 63 V C 2.478 178.490 176.094 -0.137 0.000 1.056 63 V CA 2.385 64.637 62.300 -0.080 0.000 1.022 63 V CB -0.573 31.199 31.823 -0.084 0.000 0.641 63 V HN 0.479 nan 8.190 nan 0.000 0.445 64 E N -0.432 119.685 120.200 -0.139 0.000 2.072 64 E HA -0.178 4.180 4.350 0.013 0.000 0.191 64 E C 2.206 178.709 176.600 -0.162 0.000 0.985 64 E CA 1.373 57.646 56.400 -0.211 0.000 0.801 64 E CB -0.030 29.594 29.700 -0.126 0.000 0.750 64 E HN 0.401 nan 8.360 nan 0.000 0.452 65 V N 1.183 121.061 119.914 -0.060 0.000 2.324 65 V HA -0.306 3.822 4.120 0.013 0.000 0.250 65 V C 2.357 178.495 176.094 0.073 0.000 1.060 65 V CA 1.686 64.004 62.300 0.029 0.000 1.042 65 V CB -0.416 31.412 31.823 0.007 0.000 0.650 65 V HN 0.341 nan 8.190 nan 0.000 0.450 66 L N -1.190 120.020 121.223 -0.022 0.000 2.056 66 L HA -0.142 4.206 4.340 0.013 0.000 0.207 66 L C 2.381 179.228 176.870 -0.038 0.000 1.078 66 L CA 1.286 56.117 54.840 -0.015 0.000 0.749 66 L CB -0.489 41.545 42.059 -0.041 0.000 0.901 66 L HN 0.276 nan 8.230 nan 0.000 0.433 67 L N -0.184 120.929 121.223 -0.183 0.000 2.013 67 L HA -0.277 4.071 4.340 0.013 0.000 0.212 67 L C 2.592 179.348 176.870 -0.189 0.000 1.073 67 L CA 1.598 56.238 54.840 -0.333 0.000 0.753 67 L CB -0.493 41.015 42.059 -0.919 0.000 0.890 67 L HN 0.224 nan 8.230 nan 0.000 0.432 68 K N -1.033 119.273 120.400 -0.156 0.000 2.211 68 K HA -0.145 4.183 4.320 0.013 0.000 0.203 68 K C 1.303 177.829 176.600 -0.123 0.000 1.050 68 K CA 1.040 57.305 56.287 -0.037 0.000 0.945 68 K CB -0.127 32.338 32.500 -0.058 0.000 0.732 68 K HN 0.388 nan 8.250 nan 0.000 0.451 69 H N -0.865 118.195 119.070 -0.015 0.000 2.538 69 H HA 0.159 4.723 4.556 0.014 0.000 0.286 69 H C 0.656 175.987 175.328 0.004 0.000 1.035 69 H CA 0.467 56.513 56.048 -0.003 0.000 1.169 69 H CB 0.550 30.304 29.762 -0.013 0.000 1.417 69 H HN 0.372 nan 8.280 nan 0.000 0.567 70 G N 0.198 109.043 108.800 0.075 0.000 2.147 70 G HA2 -0.261 3.707 3.960 0.013 0.000 0.244 70 G HA3 -0.261 3.707 3.960 0.013 0.000 0.244 70 G C 0.445 175.377 174.900 0.053 0.000 1.005 70 G CA 0.037 45.175 45.100 0.062 0.000 0.713 70 G HN 0.689 nan 8.290 nan 0.000 0.515 71 A N -0.005 122.839 122.820 0.041 0.000 2.511 71 A HA 0.459 4.787 4.320 0.013 0.000 0.242 71 A C 0.614 178.211 177.584 0.021 0.000 1.069 71 A CA 0.687 52.738 52.037 0.024 0.000 0.763 71 A CB 0.336 19.336 19.000 0.000 0.000 1.001 71 A HN 0.676 nan 8.150 nan 0.000 0.498 72 D N 2.483 122.899 120.400 0.027 0.000 2.346 72 D HA 0.072 4.720 4.640 0.013 0.000 0.260 72 D C 0.920 177.225 176.300 0.008 0.000 1.252 72 D CA 0.197 54.214 54.000 0.029 0.000 0.895 72 D CB 0.995 41.821 40.800 0.043 0.000 1.097 72 D HN 0.166 nan 8.370 nan 0.000 0.489 73 V N 3.690 123.610 119.914 0.010 0.000 2.626 73 V HA -0.109 4.019 4.120 0.013 0.000 0.252 73 V C 0.685 176.766 176.094 -0.021 0.000 1.067 73 V CA 1.564 63.858 62.300 -0.010 0.000 1.081 73 V CB -0.037 31.800 31.823 0.024 0.000 0.686 73 V HN 0.534 nan 8.190 nan 0.000 0.468 74 D N 0.287 120.694 120.400 0.012 0.000 2.462 74 D HA 0.325 4.973 4.640 0.013 0.000 0.221 74 D C 0.617 176.965 176.300 0.079 0.000 1.173 74 D CA 0.484 54.507 54.000 0.038 0.000 0.831 74 D CB 0.516 41.342 40.800 0.043 0.000 1.001 74 D HN 0.467 nan 8.370 nan 0.000 0.499 75 A N 0.923 123.788 122.820 0.075 0.000 2.567 75 A HA 0.430 4.758 4.320 0.013 0.000 0.240 75 A C 0.499 178.261 177.584 0.297 0.000 1.053 75 A CA 0.142 52.279 52.037 0.166 0.000 0.755 75 A CB 0.261 19.381 19.000 0.199 0.000 0.978 75 A HN 0.198 nan 8.150 nan 0.000 0.507 76 A N 3.141 126.114 122.820 0.254 0.000 2.330 76 A HA 0.637 4.965 4.320 0.013 0.000 0.327 76 A C 0.067 177.731 177.584 0.132 0.000 1.155 76 A CA -0.372 51.819 52.037 0.258 0.000 0.803 76 A CB 0.529 19.625 19.000 0.159 0.000 1.208 76 A HN 0.974 nan 8.150 nan 0.000 0.477 77 D N 0.936 121.369 120.400 0.056 0.000 2.469 77 D HA 0.096 4.744 4.640 0.013 0.000 0.278 77 D C 1.052 177.281 176.300 -0.118 0.000 1.231 77 D CA -0.168 53.764 54.000 -0.113 0.000 1.075 77 D CB 0.052 40.736 40.800 -0.193 0.000 1.121 77 D HN 0.253 nan 8.370 nan 0.000 0.571 78 V N -0.760 119.024 119.914 -0.216 0.000 2.867 78 V HA -0.188 3.940 4.120 0.013 0.000 0.260 78 V C 1.082 176.896 176.094 -0.465 0.000 1.099 78 V CA 1.374 63.470 62.300 -0.340 0.000 1.122 78 V CB -0.979 30.586 31.823 -0.430 0.000 0.708 78 V HN 0.497 nan 8.190 nan 0.000 0.490 79 Y N -0.109 120.012 120.300 -0.299 0.000 2.482 79 Y HA 0.418 4.972 4.550 0.006 0.000 0.270 79 Y C 1.890 177.440 175.900 -0.583 0.000 1.152 79 Y CA 0.499 58.269 58.100 -0.549 0.000 1.292 79 Y CB 0.345 38.168 38.460 -1.061 0.000 1.070 79 Y HN 0.305 nan 8.280 nan 0.000 0.528 80 G N -0.251 108.407 108.800 -0.237 0.000 2.141 80 G HA2 -0.283 3.685 3.960 0.013 0.000 0.242 80 G HA3 -0.283 3.685 3.960 0.013 0.000 0.242 80 G C -0.202 174.656 174.900 -0.070 0.000 0.982 80 G CA -0.499 44.526 45.100 -0.123 0.000 0.662 80 G HN 0.117 nan 8.290 nan 0.000 0.527 81 F N 2.597 122.566 119.950 0.032 0.000 2.504 81 F HA 0.495 5.027 4.527 0.008 0.000 0.369 81 F C 1.556 177.572 175.800 0.361 0.000 1.082 81 F CA -0.192 57.824 58.000 0.027 0.000 1.216 81 F CB 0.668 39.736 39.000 0.113 0.000 1.108 81 F HN 0.221 nan 8.300 nan 0.000 0.554 82 T N 1.089 116.071 114.554 0.713 0.000 2.847 82 T HA 0.294 4.652 4.350 0.013 0.000 0.279 82 T C -1.928 172.882 174.700 0.183 0.000 0.984 82 T CA -1.932 60.407 62.100 0.398 0.000 0.988 82 T CB 1.472 70.489 68.868 0.248 0.000 1.040 82 T HN 0.244 nan 8.240 nan 0.000 0.528 83 P HA -0.060 nan 4.420 nan 0.000 0.217 83 P C 1.668 178.957 177.300 -0.019 0.000 1.148 83 P CA 0.619 63.609 63.100 -0.182 0.000 0.828 83 P CB 0.003 31.541 31.700 -0.271 0.000 0.783 84 L N -1.796 119.420 121.223 -0.013 0.000 2.056 84 L HA -0.208 4.140 4.340 0.013 0.000 0.207 84 L C 2.279 179.135 176.870 -0.023 0.000 1.078 84 L CA 1.789 56.606 54.840 -0.038 0.000 0.749 84 L CB -0.663 41.342 42.059 -0.091 0.000 0.901 84 L HN 0.081 nan 8.230 nan 0.000 0.433 85 H N -0.399 118.698 119.070 0.045 0.000 2.319 85 H HA -0.241 4.324 4.556 0.014 0.000 0.297 85 H C 2.255 177.534 175.328 -0.083 0.000 1.097 85 H CA 2.150 58.218 56.048 0.033 0.000 1.285 85 H CB -0.018 29.846 29.762 0.170 0.000 1.368 85 H HN 0.269 nan 8.280 nan 0.000 0.495 86 L N -0.561 120.702 121.223 0.067 0.000 2.156 86 L HA -0.055 4.293 4.340 0.013 0.000 0.208 86 L C 2.719 179.584 176.870 -0.009 0.000 1.095 86 L CA 0.648 55.465 54.840 -0.037 0.000 0.770 86 L CB -0.413 41.668 42.059 0.037 0.000 0.914 86 L HN 0.339 nan 8.230 nan 0.000 0.439 87 A N 0.292 123.121 122.820 0.016 0.000 1.898 87 A HA -0.086 4.242 4.320 0.013 0.000 0.216 87 A C 2.557 180.119 177.584 -0.036 0.000 1.181 87 A CA 1.509 53.564 52.037 0.029 0.000 0.620 87 A CB -0.556 18.458 19.000 0.023 0.000 0.819 87 A HN 0.357 nan 8.150 nan 0.000 0.442 88 A N -0.447 122.354 122.820 -0.033 0.000 1.877 88 A HA -0.175 4.153 4.320 0.013 0.000 0.216 88 A C 2.291 179.860 177.584 -0.025 0.000 1.186 88 A CA 1.942 53.958 52.037 -0.035 0.000 0.620 88 A CB -0.602 18.391 19.000 -0.012 0.000 0.822 88 A HN 0.605 nan 8.150 nan 0.000 0.443 89 M N 0.431 120.022 119.600 -0.014 0.000 2.202 89 M HA -0.161 4.327 4.480 0.013 0.000 0.262 89 M C 1.741 178.053 176.300 0.020 0.000 1.063 89 M CA 2.208 57.516 55.300 0.012 0.000 1.097 89 M CB -0.270 32.270 32.600 -0.100 0.000 1.382 89 M HN 0.585 nan 8.290 nan 0.000 0.413 90 T N -3.877 110.576 114.554 -0.169 0.000 3.069 90 T HA 0.390 4.748 4.350 0.013 0.000 0.252 90 T C 1.180 175.348 174.700 -0.887 0.000 1.053 90 T CA 0.367 62.260 62.100 -0.345 0.000 0.964 90 T CB 0.276 68.989 68.868 -0.258 0.000 1.005 90 T HN 0.630 nan 8.240 nan 0.000 0.532 91 G N 2.060 110.256 108.800 -1.007 0.000 2.147 91 G HA2 -0.213 3.755 3.960 0.013 0.000 0.244 91 G HA3 -0.213 3.755 3.960 0.013 0.000 0.244 91 G C -0.211 174.344 174.900 -0.575 0.000 1.005 91 G CA -0.195 44.214 45.100 -1.151 0.000 0.713 91 G HN 0.686 nan 8.290 nan 0.000 0.515 92 H N 0.013 118.937 119.070 -0.244 0.000 2.914 92 H HA 0.328 4.891 4.556 0.012 0.000 0.264 92 H C 1.620 176.890 175.328 -0.098 0.000 1.433 92 H CA 0.120 56.081 56.048 -0.144 0.000 1.342 92 H CB 0.730 30.417 29.762 -0.125 0.000 1.582 92 H HN 0.319 nan 8.280 nan 0.000 0.525 93 L N 3.046 124.281 121.223 0.020 0.000 1.989 93 L HA -0.216 4.132 4.340 0.013 0.000 0.211 93 L C 2.252 179.138 176.870 0.027 0.000 1.071 93 L CA 1.564 56.413 54.840 0.016 0.000 0.749 93 L CB 0.092 42.158 42.059 0.013 0.000 0.890 93 L HN 0.510 nan 8.230 nan 0.000 0.431 94 E N -0.030 120.186 120.200 0.026 0.000 2.204 94 E HA -0.230 4.128 4.350 0.013 0.000 0.194 94 E C 2.222 178.823 176.600 0.002 0.000 0.989 94 E CA 1.582 57.991 56.400 0.014 0.000 0.824 94 E CB -0.559 29.147 29.700 0.009 0.000 0.756 94 E HN 0.649 nan 8.360 nan 0.000 0.477 95 I N 1.073 121.643 120.570 0.000 0.000 2.286 95 I HA -0.197 3.981 4.170 0.013 0.000 0.245 95 I C 2.512 178.622 176.117 -0.012 0.000 1.104 95 I CA 0.517 61.805 61.300 -0.020 0.000 1.397 95 I CB -0.192 37.786 38.000 -0.037 0.000 1.072 95 I HN -0.087 nan 8.210 nan 0.000 0.417 96 V N 1.051 120.967 119.914 0.004 0.000 2.282 96 V HA -0.321 3.807 4.120 0.013 0.000 0.249 96 V C 2.374 178.462 176.094 -0.009 0.000 1.057 96 V CA 2.100 64.399 62.300 -0.002 0.000 1.032 96 V CB -0.630 31.198 31.823 0.008 0.000 0.645 96 V HN 0.455 nan 8.190 nan 0.000 0.447 97 E N -0.721 119.477 120.200 -0.003 0.000 2.072 97 E HA -0.182 4.176 4.350 0.013 0.000 0.191 97 E C 2.239 178.820 176.600 -0.032 0.000 0.985 97 E CA 1.356 57.736 56.400 -0.033 0.000 0.801 97 E CB -0.256 29.439 29.700 -0.007 0.000 0.750 97 E HN 0.440 nan 8.360 nan 0.000 0.452 98 V N 1.097 121.014 119.914 0.004 0.000 2.548 98 V HA -0.191 3.937 4.120 0.013 0.000 0.249 98 V C 1.995 178.142 176.094 0.089 0.000 1.055 98 V CA 1.255 63.589 62.300 0.057 0.000 1.065 98 V CB -0.146 31.686 31.823 0.015 0.000 0.681 98 V HN 0.227 nan 8.190 nan 0.000 0.462 99 L N -0.813 120.419 121.223 0.015 0.000 2.017 99 L HA -0.180 4.168 4.340 0.013 0.000 0.208 99 L C 2.418 179.301 176.870 0.022 0.000 1.073 99 L CA 1.697 56.545 54.840 0.013 0.000 0.745 99 L CB -0.525 41.519 42.059 -0.026 0.000 0.894 99 L HN 0.297 nan 8.230 nan 0.000 0.432 100 L N -0.290 120.915 121.223 -0.029 0.000 2.046 100 L HA -0.231 4.117 4.340 0.013 0.000 0.208 100 L C 2.672 179.483 176.870 -0.099 0.000 1.077 100 L CA 1.119 55.908 54.840 -0.085 0.000 0.747 100 L CB -0.428 41.530 42.059 -0.168 0.000 0.896 100 L HN 0.192 nan 8.230 nan 0.000 0.432 101 K N -0.072 120.281 120.400 -0.078 0.000 2.097 101 K HA -0.194 4.134 4.320 0.013 0.000 0.206 101 K C 1.569 178.088 176.600 -0.135 0.000 1.049 101 K CA 1.588 57.809 56.287 -0.110 0.000 0.933 101 K CB -0.286 32.179 32.500 -0.058 0.000 0.717 101 K HN 0.196 nan 8.250 nan 0.000 0.442 102 Y N -0.471 119.782 120.300 -0.078 0.000 2.462 102 Y HA 0.205 4.763 4.550 0.015 0.000 0.293 102 Y C 1.207 177.076 175.900 -0.053 0.000 1.195 102 Y CA 0.550 58.615 58.100 -0.058 0.000 1.276 102 Y CB 0.465 38.897 38.460 -0.047 0.000 1.082 102 Y HN 0.309 nan 8.280 nan 0.000 0.514 103 G N -0.531 108.277 108.800 0.013 0.000 2.144 103 G HA2 -0.178 3.790 3.960 0.013 0.000 0.218 103 G HA3 -0.178 3.790 3.960 0.013 0.000 0.218 103 G C 0.401 175.299 174.900 -0.003 0.000 0.988 103 G CA -0.248 44.845 45.100 -0.011 0.000 0.659 103 G HN 0.602 nan 8.290 nan 0.000 0.522 104 A N 0.182 123.003 122.820 0.002 0.000 2.565 104 A HA 0.399 4.727 4.320 0.013 0.000 0.237 104 A C 0.613 178.176 177.584 -0.035 0.000 1.053 104 A CA 0.936 52.963 52.037 -0.017 0.000 0.755 104 A CB 0.245 19.229 19.000 -0.027 0.000 0.980 104 A HN 0.608 nan 8.150 nan 0.000 0.506 105 D N 2.564 122.939 120.400 -0.041 0.000 2.342 105 D HA 0.078 4.726 4.640 0.013 0.000 0.260 105 D C 1.062 177.302 176.300 -0.101 0.000 1.278 105 D CA 0.196 54.158 54.000 -0.063 0.000 0.910 105 D CB 0.894 41.656 40.800 -0.063 0.000 1.079 105 D HN 0.217 nan 8.370 nan 0.000 0.496 106 V N 4.665 124.528 119.914 -0.085 0.000 2.688 106 V HA -0.160 3.968 4.120 0.013 0.000 0.256 106 V C 0.978 176.979 176.094 -0.154 0.000 1.084 106 V CA 1.461 63.706 62.300 -0.093 0.000 1.103 106 V CB -0.286 31.518 31.823 -0.032 0.000 0.688 106 V HN 0.531 nan 8.190 nan 0.000 0.480 107 N N 0.628 119.208 118.700 -0.200 0.000 2.273 107 N HA 0.300 5.048 4.740 0.013 0.000 0.231 107 N C 0.309 175.475 175.510 -0.574 0.000 1.134 107 N CA 0.591 53.438 53.050 -0.339 0.000 0.856 107 N CB 0.616 38.920 38.487 -0.306 0.000 1.068 107 N HN 0.485 nan 8.380 nan 0.000 0.510 108 A N 0.694 123.303 122.820 -0.352 0.000 2.565 108 A HA 0.210 4.538 4.320 0.013 0.000 0.237 108 A C -0.202 177.306 177.584 -0.126 0.000 1.053 108 A CA 0.390 52.297 52.037 -0.217 0.000 0.755 108 A CB -0.304 18.671 19.000 -0.041 0.000 0.980 108 A HN 0.207 nan 8.150 nan 0.000 0.506 109 F N 1.735 121.835 119.950 0.250 0.000 2.421 109 F HA 0.355 4.889 4.527 0.012 0.000 0.337 109 F C 0.817 176.750 175.800 0.222 0.000 1.105 109 F CA -0.688 57.467 58.000 0.258 0.000 1.049 109 F CB 1.487 40.572 39.000 0.142 0.000 1.139 109 F HN 0.785 nan 8.300 nan 0.000 0.479 110 D N 2.193 122.779 120.400 0.311 0.000 2.478 110 D HA 0.081 4.729 4.640 0.013 0.000 0.274 110 D C 1.046 177.360 176.300 0.023 0.000 1.234 110 D CA -0.405 53.593 54.000 -0.003 0.000 1.069 110 D CB 0.546 41.160 40.800 -0.310 0.000 1.113 110 D HN 0.398 nan 8.370 nan 0.000 0.571 111 M N -0.588 118.964 119.600 -0.080 0.000 2.632 111 M HA -0.048 4.439 4.480 0.013 0.000 0.256 111 M C 1.385 177.659 176.300 -0.042 0.000 1.080 111 M CA 1.142 56.410 55.300 -0.055 0.000 1.084 111 M CB -1.033 31.519 32.600 -0.080 0.000 1.439 111 M HN 0.661 nan 8.290 nan 0.000 0.509 112 T N -3.804 110.730 114.554 -0.033 0.000 3.069 112 T HA 0.383 4.740 4.350 0.013 0.000 0.252 112 T C 1.339 176.020 174.700 -0.033 0.000 1.053 112 T CA 0.607 62.688 62.100 -0.031 0.000 0.964 112 T CB 0.207 69.061 68.868 -0.024 0.000 1.005 112 T HN 0.548 nan 8.240 nan 0.000 0.532 113 G N 0.993 109.800 108.800 0.011 0.000 2.136 113 G HA2 -0.230 3.738 3.960 0.013 0.000 0.242 113 G HA3 -0.230 3.738 3.960 0.013 0.000 0.242 113 G C 0.046 175.068 174.900 0.202 0.000 0.989 113 G CA 0.047 45.152 45.100 0.008 0.000 0.682 113 G HN 0.692 nan 8.290 nan 0.000 0.522 114 S N 0.646 116.476 115.700 0.218 0.000 2.525 114 S HA 0.697 5.175 4.470 0.013 0.000 0.278 114 S C 0.702 175.678 174.600 0.627 0.000 1.234 114 S CA 0.237 58.599 58.200 0.270 0.000 1.058 114 S CB 1.592 64.898 63.200 0.176 0.000 0.983 114 S HN 1.066 nan 8.310 nan 0.000 0.495 115 T N 0.543 115.554 114.554 0.761 0.000 2.912 115 T HA 0.437 4.795 4.350 0.013 0.000 0.280 115 T C -2.297 172.554 174.700 0.250 0.000 0.989 115 T CA -2.149 60.196 62.100 0.409 0.000 0.995 115 T CB 0.825 69.789 68.868 0.161 0.000 1.077 115 T HN 0.140 nan 8.240 nan 0.000 0.531 116 P HA -0.034 nan 4.420 nan 0.000 0.219 116 P C 1.597 178.903 177.300 0.009 0.000 1.146 116 P CA 0.285 63.333 63.100 -0.088 0.000 0.808 116 P CB -0.051 31.510 31.700 -0.232 0.000 0.779 117 L N -0.959 120.240 121.223 -0.041 0.000 2.017 117 L HA -0.194 4.154 4.340 0.013 0.000 0.208 117 L C 2.158 178.993 176.870 -0.059 0.000 1.073 117 L CA 2.059 56.848 54.840 -0.084 0.000 0.745 117 L CB -1.330 40.624 42.059 -0.175 0.000 0.894 117 L HN 0.029 nan 8.230 nan 0.000 0.432 118 H N -0.862 118.259 119.070 0.085 0.000 2.319 118 H HA -0.167 4.397 4.556 0.013 0.000 0.299 118 H C 2.177 177.557 175.328 0.087 0.000 1.092 118 H CA 2.246 58.352 56.048 0.095 0.000 1.302 118 H CB -0.248 29.595 29.762 0.135 0.000 1.373 118 H HN 0.299 nan 8.280 nan 0.000 0.497 119 L N -0.164 121.201 121.223 0.236 0.000 2.056 119 L HA -0.133 4.215 4.340 0.013 0.000 0.207 119 L C 2.826 179.756 176.870 0.100 0.000 1.078 119 L CA 0.816 55.748 54.840 0.153 0.000 0.749 119 L CB -0.680 41.468 42.059 0.149 0.000 0.901 119 L HN 0.352 nan 8.230 nan 0.000 0.433 120 A N 0.517 123.393 122.820 0.094 0.000 1.883 120 A HA -0.189 4.139 4.320 0.013 0.000 0.217 120 A C 2.574 180.190 177.584 0.053 0.000 1.186 120 A CA 1.950 54.048 52.037 0.101 0.000 0.624 120 A CB -0.736 18.307 19.000 0.071 0.000 0.822 120 A HN 0.398 nan 8.150 nan 0.000 0.444 121 A N -0.278 122.563 122.820 0.036 0.000 1.902 121 A HA -0.197 4.131 4.320 0.013 0.000 0.217 121 A C 1.866 179.450 177.584 -0.000 0.000 1.181 121 A CA 2.207 54.252 52.037 0.013 0.000 0.623 121 A CB -0.693 18.318 19.000 0.020 0.000 0.818 121 A HN 0.537 nan 8.150 nan 0.000 0.443 122 D N -0.472 119.944 120.400 0.027 0.000 2.144 122 D HA -0.114 4.534 4.640 0.013 0.000 0.199 122 D C 1.519 177.790 176.300 -0.050 0.000 0.984 122 D CA 1.121 55.126 54.000 0.009 0.000 0.834 122 D CB -0.057 40.769 40.800 0.043 0.000 0.955 122 D HN 0.357 nan 8.370 nan 0.000 0.465 123 E N -0.607 119.542 120.200 -0.086 0.000 2.476 123 E HA 0.156 4.514 4.350 0.013 0.000 0.191 123 E C 1.256 177.590 176.600 -0.443 0.000 1.064 123 E CA 0.548 56.811 56.400 -0.228 0.000 0.866 123 E CB 0.165 29.761 29.700 -0.173 0.000 0.952 123 E HN 0.396 nan 8.360 nan 0.000 0.492 124 G N 2.191 110.833 108.800 -0.262 0.000 2.179 124 G HA2 -0.256 3.712 3.960 0.013 0.000 0.257 124 G HA3 -0.256 3.712 3.960 0.013 0.000 0.257 124 G C 0.057 174.806 174.900 -0.252 0.000 1.010 124 G CA 0.045 45.010 45.100 -0.225 0.000 0.736 124 G HN 0.352 nan 8.290 nan 0.000 0.513 125 H N 0.426 119.476 119.070 -0.033 0.000 2.923 125 H HA 0.317 4.880 4.556 0.012 0.000 0.251 125 H C 1.927 177.237 175.328 -0.030 0.000 1.741 125 H CA -0.111 55.914 56.048 -0.039 0.000 1.387 125 H CB -0.144 29.585 29.762 -0.055 0.000 1.740 125 H HN 0.348 nan 8.280 nan 0.000 0.544 126 L N -0.001 121.257 121.223 0.058 0.000 2.201 126 L HA -0.107 4.241 4.340 0.013 0.000 0.212 126 L C 1.967 178.851 176.870 0.024 0.000 1.105 126 L CA 1.024 55.879 54.840 0.025 0.000 0.775 126 L CB -0.034 42.027 42.059 0.004 0.000 0.913 126 L HN 0.405 nan 8.230 nan 0.000 0.440 127 E N 0.292 120.513 120.200 0.035 0.000 2.106 127 E HA -0.172 4.186 4.350 0.013 0.000 0.192 127 E C 2.227 178.840 176.600 0.020 0.000 0.984 127 E CA 0.789 57.202 56.400 0.021 0.000 0.806 127 E CB 0.094 29.806 29.700 0.020 0.000 0.750 127 E HN 0.345 nan 8.360 nan 0.000 0.458 128 I N 0.941 121.530 120.570 0.031 0.000 2.226 128 I HA -0.209 3.969 4.170 0.013 0.000 0.245 128 I C 2.447 178.574 176.117 0.017 0.000 1.100 128 I CA 0.939 62.252 61.300 0.022 0.000 1.374 128 I CB -1.198 36.812 38.000 0.016 0.000 1.057 128 I HN -0.009 nan 8.210 nan 0.000 0.413 129 V N 0.949 120.874 119.914 0.018 0.000 2.252 129 V HA -0.306 3.822 4.120 0.013 0.000 0.249 129 V C 2.527 178.608 176.094 -0.020 0.000 1.056 129 V CA 1.920 64.218 62.300 -0.004 0.000 1.022 129 V CB -0.670 31.150 31.823 -0.005 0.000 0.641 129 V HN 0.419 nan 8.190 nan 0.000 0.445 130 E N -0.436 119.752 120.200 -0.020 0.000 2.065 130 E HA -0.239 4.119 4.350 0.013 0.000 0.201 130 E C 2.238 178.803 176.600 -0.059 0.000 1.016 130 E CA 1.886 58.262 56.400 -0.039 0.000 0.818 130 E CB -0.297 29.384 29.700 -0.032 0.000 0.749 130 E HN 0.432 nan 8.360 nan 0.000 0.453 131 V N 1.168 121.068 119.914 -0.023 0.000 2.407 131 V HA -0.250 3.878 4.120 0.013 0.000 0.248 131 V C 2.261 178.374 176.094 0.032 0.000 1.055 131 V CA 1.425 63.730 62.300 0.007 0.000 1.049 131 V CB -0.332 31.543 31.823 0.087 0.000 0.662 131 V HN 0.265 nan 8.190 nan 0.000 0.455 132 L N -1.045 120.191 121.223 0.023 0.000 2.056 132 L HA -0.163 4.185 4.340 0.013 0.000 0.207 132 L C 2.377 179.237 176.870 -0.016 0.000 1.078 132 L CA 1.390 56.244 54.840 0.023 0.000 0.749 132 L CB -0.489 41.564 42.059 -0.011 0.000 0.901 132 L HN 0.288 nan 8.230 nan 0.000 0.433 133 L N -0.042 121.149 121.223 -0.053 0.000 2.046 133 L HA -0.261 4.087 4.340 0.013 0.000 0.208 133 L C 2.733 179.532 176.870 -0.118 0.000 1.077 133 L CA 1.440 56.236 54.840 -0.072 0.000 0.747 133 L CB -0.525 41.492 42.059 -0.070 0.000 0.896 133 L HN 0.282 nan 8.230 nan 0.000 0.432 134 K N 0.029 120.303 120.400 -0.210 0.000 2.103 134 K HA -0.209 4.119 4.320 0.013 0.000 0.207 134 K C 1.318 177.617 176.600 -0.502 0.000 1.048 134 K CA 1.656 57.700 56.287 -0.405 0.000 0.930 134 K CB -0.099 32.036 32.500 -0.608 0.000 0.716 134 K HN 0.324 nan 8.250 nan 0.000 0.444 135 Y N -0.736 119.547 120.300 -0.027 0.000 2.571 135 Y HA 0.227 4.784 4.550 0.013 0.000 0.275 135 Y C 1.004 176.884 175.900 -0.034 0.000 1.179 135 Y CA -0.027 58.056 58.100 -0.029 0.000 1.242 135 Y CB 1.237 39.680 38.460 -0.028 0.000 1.126 135 Y HN 0.336 nan 8.280 nan 0.000 0.524 136 G N -0.158 108.665 108.800 0.037 0.000 2.168 136 G HA2 -0.157 3.811 3.960 0.013 0.000 0.197 136 G HA3 -0.157 3.811 3.960 0.013 0.000 0.197 136 G C 0.259 175.154 174.900 -0.008 0.000 0.997 136 G CA -0.401 44.708 45.100 0.014 0.000 0.658 136 G HN 0.536 nan 8.290 nan 0.000 0.513 137 A N 0.170 122.978 122.820 -0.019 0.000 2.540 137 A HA 0.457 4.785 4.320 0.013 0.000 0.239 137 A C 0.324 177.885 177.584 -0.038 0.000 1.061 137 A CA 1.065 53.076 52.037 -0.045 0.000 0.758 137 A CB 0.321 19.284 19.000 -0.061 0.000 0.991 137 A HN 0.550 nan 8.150 nan 0.000 0.502 138 D N 1.676 122.057 120.400 -0.031 0.000 2.232 138 D HA 0.332 4.980 4.640 0.013 0.000 0.242 138 D C 1.233 177.531 176.300 -0.004 0.000 1.093 138 D CA 0.069 54.068 54.000 -0.001 0.000 0.845 138 D CB 1.400 42.222 40.800 0.036 0.000 1.124 138 D HN 0.333 nan 8.370 nan 0.000 0.467 139 V N 2.185 122.096 119.914 -0.006 0.000 2.427 139 V HA -0.036 4.092 4.120 0.013 0.000 0.248 139 V C 1.001 177.124 176.094 0.048 0.000 1.051 139 V CA 1.022 63.315 62.300 -0.012 0.000 1.048 139 V CB -0.467 31.351 31.823 -0.009 0.000 0.666 139 V HN 0.488 nan 8.190 nan 0.000 0.456 140 N N 1.544 120.287 118.700 0.071 0.000 2.327 140 N HA 0.459 5.207 4.740 0.013 0.000 0.231 140 N C 0.649 176.249 175.510 0.150 0.000 1.130 140 N CA 0.664 53.776 53.050 0.104 0.000 0.845 140 N CB 0.589 39.118 38.487 0.071 0.000 1.073 140 N HN 0.688 nan 8.380 nan 0.000 0.496 141 A N 0.000 122.946 122.820 0.210 0.000 2.254 141 A HA 0.000 4.328 4.320 0.013 0.000 0.244 141 A CA 0.000 52.244 52.037 0.345 0.000 0.836 141 A CB 0.000 19.227 19.000 0.377 0.000 0.831 141 A HN 0.000 nan 8.150 nan 0.000 0.486