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 2r8z_1_N DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKLDEAKGQS I 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.888 176.870 0.030 0.000 1.165 8 L CA 0.000 54.853 54.840 0.021 0.000 0.813 8 L CB 0.000 42.067 42.059 0.014 0.000 0.961 9 A N 1.081 123.917 122.820 0.027 0.000 2.401 9 A HA 0.877 5.198 4.320 0.001 0.000 0.259 9 A C 0.640 178.245 177.584 0.036 0.000 1.103 9 A CA 0.385 52.442 52.037 0.033 0.000 0.789 9 A CB 0.379 19.393 19.000 0.023 0.000 1.035 9 A HN 2.620 nan 8.150 nan 0.000 0.491 10 T N -1.942 112.645 114.554 0.055 0.000 2.888 10 T HA 0.342 4.692 4.350 0.001 0.000 0.288 10 T C 0.956 175.671 174.700 0.025 0.000 1.063 10 T CA 0.011 62.150 62.100 0.064 0.000 1.010 10 T CB 0.660 69.610 68.868 0.136 0.000 1.214 10 T HN 1.369 nan 8.240 nan 0.000 0.533 11 C N -0.512 118.757 119.300 -0.052 0.000 2.539 11 C HA 0.323 4.783 4.460 0.001 0.000 0.271 11 C C 1.365 176.152 174.990 -0.338 0.000 1.412 11 C CA -0.400 58.487 59.018 -0.218 0.000 1.729 11 C CB -2.482 25.063 27.740 -0.325 0.000 1.739 11 C HN 0.784 nan 8.230 nan 0.000 0.570 12 Y N 1.671 122.005 120.300 0.057 0.000 2.481 12 Y HA 0.487 5.037 4.550 0.001 0.000 0.247 12 Y C 1.505 177.450 175.900 0.076 0.000 1.151 12 Y CA 0.651 58.795 58.100 0.073 0.000 1.238 12 Y CB 0.167 38.694 38.460 0.111 0.000 1.179 12 Y HN 0.589 nan 8.280 nan 0.000 0.524 13 G N 0.250 109.152 108.800 0.170 0.000 2.440 13 G HA2 -0.066 3.894 3.960 0.001 0.000 0.684 13 G HA3 -0.066 3.894 3.960 0.001 0.000 0.684 13 G C -3.188 171.792 174.900 0.134 0.000 1.309 13 G CA -1.615 43.563 45.100 0.130 0.000 0.931 13 G HN -0.191 nan 8.290 nan 0.000 0.612 14 P HA 0.435 nan 4.420 nan 0.000 0.269 14 P C 0.342 177.716 177.300 0.122 0.000 1.209 14 P CA 0.015 63.169 63.100 0.089 0.000 0.776 14 P CB 1.155 32.895 31.700 0.066 0.000 0.876 15 V N -0.889 119.082 119.914 0.096 0.000 3.074 15 V HA 0.749 4.869 4.120 0.001 0.000 0.314 15 V C -0.044 176.090 176.094 0.066 0.000 1.117 15 V CA -1.040 61.322 62.300 0.104 0.000 1.014 15 V CB 1.621 33.454 31.823 0.018 0.000 1.057 15 V HN 0.597 nan 8.190 nan 0.000 0.438 16 S N 1.721 117.465 115.700 0.073 0.000 2.593 16 S HA 0.576 5.046 4.470 0.001 0.000 0.269 16 S C 1.349 175.967 174.600 0.030 0.000 1.334 16 S CA 0.075 58.306 58.200 0.051 0.000 1.015 16 S CB 1.202 64.438 63.200 0.060 0.000 0.912 16 S HN 1.966 nan 8.310 nan 0.000 0.541 17 A N 0.901 123.736 122.820 0.025 0.000 1.972 17 A HA -0.098 4.223 4.320 0.001 0.000 0.219 17 A C 1.789 179.382 177.584 0.015 0.000 1.169 17 A CA 1.931 53.978 52.037 0.017 0.000 0.635 17 A CB -1.274 17.736 19.000 0.016 0.000 0.810 17 A HN 0.992 nan 8.150 nan 0.000 0.446 18 D N -0.666 119.748 120.400 0.023 0.000 2.117 18 D HA -0.108 4.532 4.640 0.001 0.000 0.198 18 D C 1.757 178.071 176.300 0.022 0.000 0.982 18 D CA 1.428 55.443 54.000 0.025 0.000 0.828 18 D CB -0.065 40.755 40.800 0.034 0.000 0.967 18 D HN 0.131 nan 8.370 nan 0.000 0.464 19 V N 0.219 120.147 119.914 0.023 0.000 2.295 19 V HA -0.222 3.898 4.120 0.001 0.000 0.246 19 V C 2.454 178.524 176.094 -0.040 0.000 1.049 19 V CA 1.795 64.095 62.300 0.000 0.000 1.024 19 V CB -0.487 31.338 31.823 0.003 0.000 0.648 19 V HN 0.287 nan 8.190 nan 0.000 0.447 20 M N 0.297 119.876 119.600 -0.037 0.000 2.213 20 M HA -0.073 4.408 4.480 0.001 0.000 0.263 20 M C 1.985 178.273 176.300 -0.020 0.000 1.062 20 M CA 2.021 57.298 55.300 -0.038 0.000 1.105 20 M CB -0.581 32.005 32.600 -0.023 0.000 1.385 20 M HN 0.288 nan 8.290 nan 0.000 0.417 21 A N -0.422 122.394 122.820 -0.007 0.000 1.898 21 A HA -0.169 4.151 4.320 0.001 0.000 0.216 21 A C 2.142 179.727 177.584 0.001 0.000 1.181 21 A CA 1.769 53.806 52.037 0.000 0.000 0.620 21 A CB -0.539 18.465 19.000 0.007 0.000 0.819 21 A HN 0.541 nan 8.150 nan 0.000 0.442 22 K N -0.218 120.184 120.400 0.003 0.000 2.026 22 K HA -0.043 4.277 4.320 0.001 0.000 0.208 22 K C 2.269 178.869 176.600 0.001 0.000 1.048 22 K CA 1.154 57.446 56.287 0.009 0.000 0.929 22 K CB -0.324 32.188 32.500 0.020 0.000 0.713 22 K HN 0.421 nan 8.250 nan 0.000 0.439 23 A N 1.491 124.301 122.820 -0.017 0.000 1.972 23 A HA -0.196 4.125 4.320 0.001 0.000 0.219 23 A C 2.067 179.642 177.584 -0.014 0.000 1.169 23 A CA 1.341 53.363 52.037 -0.025 0.000 0.635 23 A CB -0.319 18.645 19.000 -0.060 0.000 0.810 23 A HN 0.217 nan 8.150 nan 0.000 0.446 24 E N 0.549 120.743 120.200 -0.011 0.000 2.153 24 E HA -0.159 4.191 4.350 0.001 0.000 0.194 24 E C 0.987 177.587 176.600 -0.001 0.000 0.988 24 E CA 0.889 57.286 56.400 -0.005 0.000 0.811 24 E CB -0.227 29.471 29.700 -0.004 0.000 0.746 24 E HN 0.586 nan 8.360 nan 0.000 0.466 25 N N 0.383 119.084 118.700 0.002 0.000 2.398 25 N HA -0.008 4.733 4.740 0.001 0.000 0.188 25 N C 0.131 175.645 175.510 0.007 0.000 1.122 25 N CA 0.028 53.081 53.050 0.005 0.000 0.866 25 N CB 0.454 38.946 38.487 0.008 0.000 0.970 25 N HN 0.103 nan 8.380 nan 0.000 0.462 26 I N 1.765 122.339 120.570 0.007 0.000 2.505 26 I HA 0.042 4.213 4.170 0.001 0.000 0.287 26 I C 1.455 177.576 176.117 0.007 0.000 1.104 26 I CA 0.319 61.626 61.300 0.011 0.000 1.387 26 I CB 0.739 38.747 38.000 0.013 0.000 1.404 26 I HN -0.102 nan 8.210 nan 0.000 0.528 27 R N 4.454 124.958 120.500 0.006 0.000 2.282 27 R HA 0.279 4.619 4.340 0.001 0.000 0.195 27 R C -0.253 176.046 176.300 -0.002 0.000 0.909 27 R CA -0.026 56.073 56.100 -0.001 0.000 1.039 27 R CB 0.506 30.802 30.300 -0.007 0.000 1.015 27 R HN 0.451 nan 8.270 nan 0.000 0.513 28 L N 0.885 122.112 121.223 0.006 0.000 2.470 28 L HA 0.447 4.787 4.340 0.001 0.000 0.268 28 L C -1.708 175.176 176.870 0.024 0.000 0.964 28 L CA -0.928 53.915 54.840 0.006 0.000 0.839 28 L CB 1.921 43.974 42.059 -0.010 0.000 1.276 28 L HN -0.159 nan 8.230 nan 0.000 0.403 29 L N 6.325 127.556 121.223 0.013 0.000 2.280 29 L HA 0.662 5.003 4.340 0.001 0.000 0.287 29 L C -1.071 175.783 176.870 -0.026 0.000 1.023 29 L CA 0.004 54.844 54.840 0.001 0.000 0.819 29 L CB 0.998 43.055 42.059 -0.005 0.000 1.212 29 L HN 0.575 nan 8.230 nan 0.000 0.420 30 I N 5.905 126.431 120.570 -0.072 0.000 2.392 30 I HA 0.411 4.582 4.170 0.001 0.000 0.295 30 I C -0.686 175.153 176.117 -0.464 0.000 0.985 30 I CA -0.603 60.585 61.300 -0.187 0.000 1.221 30 I CB 1.466 39.407 38.000 -0.100 0.000 1.366 30 I HN 0.460 nan 8.210 nan 0.000 0.467 31 L N 4.616 125.631 121.223 -0.347 0.000 2.385 31 L HA 0.432 4.772 4.340 0.001 0.000 0.273 31 L C -0.216 176.523 176.870 -0.218 0.000 0.990 31 L CA -0.793 53.869 54.840 -0.297 0.000 0.821 31 L CB 1.916 43.915 42.059 -0.099 0.000 1.279 31 L HN 0.559 nan 8.230 nan 0.000 0.412 32 D N 1.104 121.402 120.400 -0.170 0.000 2.382 32 D HA 0.106 4.747 4.640 0.001 0.000 0.240 32 D C 0.478 176.816 176.300 0.063 0.000 1.146 32 D CA 0.023 54.042 54.000 0.033 0.000 0.897 32 D CB 2.164 43.033 40.800 0.114 0.000 1.197 32 D HN 0.180 nan 8.370 nan 0.000 0.432 33 V N 2.119 122.094 119.914 0.102 0.000 2.423 33 V HA -0.046 4.074 4.120 0.001 0.000 0.233 33 V C 0.508 176.660 176.094 0.096 0.000 1.067 33 V CA 0.596 62.980 62.300 0.139 0.000 1.073 33 V CB -0.254 31.678 31.823 0.182 0.000 0.715 33 V HN 0.558 nan 8.190 nan 0.000 0.485 34 D N 0.945 121.387 120.400 0.071 0.000 2.401 34 D HA 0.333 4.973 4.640 0.001 0.000 0.254 34 D C 1.121 177.445 176.300 0.041 0.000 1.192 34 D CA 1.354 55.375 54.000 0.035 0.000 0.885 34 D CB 0.990 41.807 40.800 0.029 0.000 1.147 34 D HN 0.593 nan 8.370 nan 0.000 0.478 35 G N 1.321 110.137 108.800 0.026 0.000 2.199 35 G HA2 -0.297 3.663 3.960 0.001 0.000 0.254 35 G HA3 -0.297 3.663 3.960 0.001 0.000 0.254 35 G C 0.817 175.743 174.900 0.044 0.000 0.982 35 G CA 0.304 45.424 45.100 0.033 0.000 0.632 35 G HN 0.481 nan 8.290 nan 0.000 0.529 36 V N -0.401 119.545 119.914 0.054 0.000 3.054 36 V HA 0.354 4.474 4.120 0.001 0.000 0.227 36 V C 2.297 178.435 176.094 0.073 0.000 1.252 36 V CA 1.260 63.596 62.300 0.060 0.000 1.279 36 V CB 0.039 31.899 31.823 0.062 0.000 1.118 36 V HN 0.198 nan 8.190 nan 0.000 0.504 37 L N 0.906 122.193 121.223 0.105 0.000 2.446 37 L HA 0.199 4.539 4.340 0.001 0.000 0.219 37 L C 1.124 178.073 176.870 0.132 0.000 1.116 37 L CA 0.675 55.622 54.840 0.179 0.000 0.844 37 L CB 0.179 42.424 42.059 0.310 0.000 0.970 37 L HN 0.486 nan 8.230 nan 0.000 0.457 38 S N -2.195 113.516 115.700 0.019 0.000 2.715 38 S HA 0.202 4.672 4.470 0.001 0.000 0.307 38 S C 0.252 174.843 174.600 -0.016 0.000 1.119 38 S CA -0.550 57.605 58.200 -0.074 0.000 0.937 38 S CB 1.456 64.542 63.200 -0.189 0.000 1.150 38 S HN 0.209 nan 8.310 nan 0.000 0.521 39 D N -0.863 119.529 120.400 -0.013 0.000 2.323 39 D HA 0.182 4.823 4.640 0.001 0.000 0.239 39 D C 1.256 177.551 176.300 -0.008 0.000 1.129 39 D CA 0.553 54.555 54.000 0.003 0.000 0.865 39 D CB -0.735 40.075 40.800 0.017 0.000 0.913 39 D HN 1.344 nan 8.370 nan 0.000 0.517 40 G N 0.189 108.978 108.800 -0.018 0.000 2.141 40 G HA2 -0.237 3.723 3.960 0.001 0.000 0.242 40 G HA3 -0.237 3.723 3.960 0.001 0.000 0.242 40 G C -0.035 174.834 174.900 -0.051 0.000 0.982 40 G CA 0.198 45.285 45.100 -0.022 0.000 0.662 40 G HN 0.408 nan 8.290 nan 0.000 0.527 41 L N 0.692 121.872 121.223 -0.071 0.000 2.334 41 L HA 0.667 5.008 4.340 0.001 0.000 0.275 41 L C 0.223 176.999 176.870 -0.157 0.000 1.036 41 L CA -1.244 53.495 54.840 -0.169 0.000 0.807 41 L CB 1.437 43.325 42.059 -0.285 0.000 1.231 41 L HN -0.067 nan 8.230 nan 0.000 0.438 42 I N 2.474 122.910 120.570 -0.224 0.000 2.382 42 I HA 0.242 4.412 4.170 0.001 0.000 0.286 42 I C -0.779 175.214 176.117 -0.207 0.000 1.002 42 I CA -0.535 60.696 61.300 -0.116 0.000 1.135 42 I CB 1.289 39.252 38.000 -0.061 0.000 1.288 42 I HN 0.384 nan 8.210 nan 0.000 0.448 43 Y N 6.505 126.787 120.300 -0.029 0.000 2.404 43 Y HA 0.486 5.037 4.550 0.001 0.000 0.344 43 Y C 0.409 176.303 175.900 -0.010 0.000 0.970 43 Y CA -0.289 57.800 58.100 -0.019 0.000 1.180 43 Y CB 0.988 39.435 38.460 -0.021 0.000 1.138 43 Y HN 0.409 nan 8.280 nan 0.000 0.510 44 M N 2.556 122.207 119.600 0.085 0.000 2.456 44 M HA 0.680 5.160 4.480 0.001 0.000 0.324 44 M C 0.383 176.716 176.300 0.055 0.000 1.124 44 M CA -0.531 54.803 55.300 0.057 0.000 0.959 44 M CB 2.205 34.818 32.600 0.022 0.000 1.692 44 M HN 0.787 nan 8.290 nan 0.000 0.444 45 G N 0.390 109.218 108.800 0.047 0.000 2.685 45 G HA2 0.346 4.307 3.960 0.001 0.000 0.298 45 G HA3 0.346 4.307 3.960 0.001 0.000 0.298 45 G C 0.020 174.936 174.900 0.026 0.000 1.277 45 G CA -0.596 44.527 45.100 0.038 0.000 0.986 45 G HN 0.702 nan 8.290 nan 0.000 0.487 46 N N 0.077 118.790 118.700 0.022 0.000 2.331 46 N HA -0.077 4.664 4.740 0.001 0.000 0.180 46 N C 1.174 176.694 175.510 0.016 0.000 1.019 46 N CA 0.505 53.565 53.050 0.017 0.000 0.881 46 N CB 0.177 38.673 38.487 0.014 0.000 0.972 46 N HN 0.400 nan 8.380 nan 0.000 0.435 47 N N 0.194 118.904 118.700 0.017 0.000 2.314 47 N HA 0.069 4.810 4.740 0.001 0.000 0.200 47 N C 0.809 176.329 175.510 0.017 0.000 1.135 47 N CA 0.408 53.467 53.050 0.016 0.000 0.835 47 N CB 0.659 39.155 38.487 0.015 0.000 0.989 47 N HN 0.262 nan 8.380 nan 0.000 0.478 48 G N 1.172 109.984 108.800 0.020 0.000 2.159 48 G HA2 -0.286 3.675 3.960 0.001 0.000 0.256 48 G HA3 -0.286 3.675 3.960 0.001 0.000 0.256 48 G C -0.236 174.680 174.900 0.026 0.000 0.977 48 G CA 0.027 45.140 45.100 0.021 0.000 0.652 48 G HN 0.405 nan 8.290 nan 0.000 0.531 49 E N 0.545 120.762 120.200 0.029 0.000 2.398 49 E HA 0.531 4.881 4.350 0.001 0.000 0.263 49 E C 0.298 176.925 176.600 0.045 0.000 1.046 49 E CA 0.144 56.564 56.400 0.033 0.000 0.908 49 E CB 0.992 30.711 29.700 0.031 0.000 0.963 49 E HN 0.462 nan 8.360 nan 0.000 0.431 50 E N 2.578 122.808 120.200 0.050 0.000 2.246 50 E HA 0.365 4.716 4.350 0.001 0.000 0.266 50 E C -1.314 175.328 176.600 0.071 0.000 0.880 50 E CA -0.523 55.917 56.400 0.066 0.000 0.762 50 E CB 0.845 30.579 29.700 0.057 0.000 1.180 50 E HN 0.408 nan 8.360 nan 0.000 0.416 51 L N 3.066 124.350 121.223 0.101 0.000 2.319 51 L HA 0.653 4.993 4.340 0.001 0.000 0.267 51 L C -0.279 176.654 176.870 0.105 0.000 1.011 51 L CA -0.942 53.936 54.840 0.062 0.000 0.818 51 L CB 2.033 44.065 42.059 -0.044 0.000 1.316 51 L HN 0.377 nan 8.230 nan 0.000 0.432 52 K N 0.854 121.255 120.400 0.000 0.000 2.498 52 K HA 0.743 5.064 4.320 0.001 0.000 0.254 52 K C -1.487 174.941 176.600 -0.287 0.000 0.933 52 K CA -0.606 55.615 56.287 -0.110 0.000 0.806 52 K CB 2.456 34.808 32.500 -0.247 0.000 1.301 52 K HN 0.708 nan 8.250 nan 0.000 0.432 53 A N 3.738 126.386 122.820 -0.287 0.000 2.274 53 A HA 0.649 4.969 4.320 0.001 0.000 0.309 53 A C -1.147 176.189 177.584 -0.413 0.000 1.226 53 A CA -0.393 51.496 52.037 -0.247 0.000 0.853 53 A CB -0.067 18.879 19.000 -0.090 0.000 1.146 53 A HN 0.542 nan 8.150 nan 0.000 0.518 54 F N 0.666 120.632 119.950 0.028 0.000 2.541 54 F HA 0.451 4.978 4.527 0.000 0.000 0.331 54 F C 0.507 176.325 175.800 0.029 0.000 1.057 54 F CA -0.661 57.358 58.000 0.032 0.000 0.975 54 F CB 2.041 41.057 39.000 0.027 0.000 1.246 54 F HN 0.655 nan 8.300 nan 0.000 0.484 55 N N -0.217 118.630 118.700 0.246 0.000 2.408 55 N HA 0.358 5.098 4.740 0.001 0.000 0.280 55 N C 0.612 176.202 175.510 0.133 0.000 1.002 55 N CA -0.574 52.564 53.050 0.147 0.000 0.907 55 N CB 1.641 40.198 38.487 0.117 0.000 1.161 55 N HN 0.482 nan 8.380 nan 0.000 0.488 56 V N 2.207 122.184 119.914 0.104 0.000 2.407 56 V HA -0.134 3.986 4.120 0.001 0.000 0.248 56 V C 1.918 178.078 176.094 0.109 0.000 1.055 56 V CA 1.274 63.630 62.300 0.093 0.000 1.049 56 V CB -0.570 31.295 31.823 0.070 0.000 0.662 56 V HN 0.648 nan 8.190 nan 0.000 0.455 57 R N 0.304 120.864 120.500 0.099 0.000 2.148 57 R HA -0.071 4.269 4.340 0.001 0.000 0.223 57 R C 2.008 178.401 176.300 0.155 0.000 1.088 57 R CA 1.379 57.549 56.100 0.116 0.000 0.985 57 R CB -0.465 29.882 30.300 0.078 0.000 0.880 57 R HN 0.526 nan 8.270 nan 0.000 0.451 58 D N 0.145 120.621 120.400 0.127 0.000 2.117 58 D HA -0.092 4.548 4.640 0.001 0.000 0.197 58 D C 1.909 178.270 176.300 0.102 0.000 0.987 58 D CA 1.454 55.522 54.000 0.114 0.000 0.829 58 D CB -0.422 40.444 40.800 0.111 0.000 0.961 58 D HN 0.333 nan 8.370 nan 0.000 0.460 59 G N -0.403 108.457 108.800 0.100 0.000 2.418 59 G HA2 -0.312 3.648 3.960 0.001 0.000 0.217 59 G HA3 -0.312 3.648 3.960 0.001 0.000 0.217 59 G C 1.627 176.577 174.900 0.084 0.000 1.158 59 G CA 0.641 45.780 45.100 0.065 0.000 0.771 59 G HN 0.304 nan 8.290 nan 0.000 0.545 60 Y N 1.818 122.130 120.300 0.019 0.000 2.128 60 Y HA -0.078 4.472 4.550 0.001 0.000 0.284 60 Y C 2.805 178.719 175.900 0.023 0.000 1.154 60 Y CA 1.826 59.938 58.100 0.020 0.000 1.149 60 Y CB -0.426 38.050 38.460 0.027 0.000 0.976 60 Y HN 0.140 nan 8.280 nan 0.000 0.505 61 G N 0.168 109.068 108.800 0.166 0.000 2.418 61 G HA2 -0.256 3.705 3.960 0.001 0.000 0.217 61 G HA3 -0.256 3.705 3.960 0.001 0.000 0.217 61 G C 1.698 176.594 174.900 -0.006 0.000 1.158 61 G CA 1.274 46.425 45.100 0.086 0.000 0.771 61 G HN 0.498 nan 8.290 nan 0.000 0.545 62 I N 0.079 120.647 120.570 -0.003 0.000 2.226 62 I HA -0.141 4.029 4.170 0.001 0.000 0.245 62 I C 2.967 179.046 176.117 -0.063 0.000 1.100 62 I CA 0.733 62.018 61.300 -0.025 0.000 1.374 62 I CB -0.095 37.894 38.000 -0.018 0.000 1.057 62 I HN -0.005 nan 8.210 nan 0.000 0.413 63 R N 0.193 120.630 120.500 -0.104 0.000 2.081 63 R HA -0.135 4.205 4.340 0.001 0.000 0.235 63 R C 2.349 178.543 176.300 -0.175 0.000 1.131 63 R CA 1.365 57.379 56.100 -0.145 0.000 0.960 63 R CB -1.418 28.770 30.300 -0.187 0.000 0.856 63 R HN 0.419 nan 8.270 nan 0.000 0.436 64 C N 0.163 119.322 119.300 -0.236 0.000 2.429 64 C HA -0.045 4.415 4.460 0.001 0.000 0.277 64 C C 2.883 177.819 174.990 -0.089 0.000 1.262 64 C CA 0.711 59.617 59.018 -0.187 0.000 1.733 64 C CB -1.122 26.509 27.740 -0.182 0.000 2.010 64 C HN 0.550 nan 8.230 nan 0.000 0.483 65 A N 0.496 123.280 122.820 -0.061 0.000 1.858 65 A HA -0.134 4.186 4.320 0.001 0.000 0.216 65 A C 2.076 179.642 177.584 -0.030 0.000 1.190 65 A CA 1.608 53.626 52.037 -0.031 0.000 0.617 65 A CB -0.729 18.261 19.000 -0.017 0.000 0.827 65 A HN 0.602 nan 8.150 nan 0.000 0.443 66 L N -1.148 120.054 121.223 -0.035 0.000 2.191 66 L HA -0.120 4.220 4.340 0.001 0.000 0.212 66 L C 2.545 179.397 176.870 -0.030 0.000 1.103 66 L CA 1.632 56.456 54.840 -0.026 0.000 0.769 66 L CB -0.399 41.643 42.059 -0.029 0.000 0.908 66 L HN 0.427 nan 8.230 nan 0.000 0.438 67 T N -2.135 112.391 114.554 -0.046 0.000 3.107 67 T HA 0.064 4.414 4.350 0.001 0.000 0.249 67 T C 1.060 175.740 174.700 -0.033 0.000 1.096 67 T CA 0.302 62.376 62.100 -0.043 0.000 1.012 67 T CB 0.061 68.892 68.868 -0.062 0.000 0.977 67 T HN 0.146 nan 8.240 nan 0.000 0.527 68 S N 1.757 117.440 115.700 -0.029 0.000 2.525 68 S HA 0.222 4.692 4.470 0.001 0.000 0.242 68 S C 0.001 174.593 174.600 -0.012 0.000 1.164 68 S CA -0.463 57.726 58.200 -0.019 0.000 1.154 68 S CB 0.149 63.338 63.200 -0.019 0.000 0.875 68 S HN 0.498 nan 8.310 nan 0.000 0.482 69 D N 1.529 121.923 120.400 -0.010 0.000 2.837 69 D HA -0.190 4.450 4.640 0.001 0.000 0.230 69 D C -0.651 175.647 176.300 -0.003 0.000 1.152 69 D CA 0.738 54.735 54.000 -0.005 0.000 0.736 69 D CB -1.386 39.411 40.800 -0.005 0.000 1.084 69 D HN 0.559 nan 8.370 nan 0.000 0.429 70 I N 0.743 121.311 120.570 -0.004 0.000 2.420 70 I HA 0.215 4.386 4.170 0.001 0.000 0.282 70 I C 0.459 176.579 176.117 0.005 0.000 1.019 70 I CA -1.053 60.247 61.300 -0.001 0.000 1.130 70 I CB 1.542 39.541 38.000 -0.003 0.000 1.262 70 I HN -0.103 nan 8.210 nan 0.000 0.454 71 E N 5.504 125.710 120.200 0.010 0.000 2.384 71 E HA 0.262 4.612 4.350 0.001 0.000 0.266 71 E C -1.121 175.495 176.600 0.026 0.000 1.012 71 E CA 0.001 56.417 56.400 0.027 0.000 0.901 71 E CB 0.990 30.700 29.700 0.017 0.000 0.967 71 E HN 0.309 nan 8.360 nan 0.000 0.435 72 V N 3.326 123.268 119.914 0.047 0.000 2.459 72 V HA 0.822 4.942 4.120 0.001 0.000 0.295 72 V C -0.075 176.066 176.094 0.079 0.000 1.029 72 V CA -0.389 61.934 62.300 0.037 0.000 0.874 72 V CB 1.185 33.017 31.823 0.015 0.000 0.985 72 V HN 0.821 nan 8.190 nan 0.000 0.438 73 A N 5.179 128.038 122.820 0.064 0.000 2.515 73 A HA 0.956 5.277 4.320 0.001 0.000 0.296 73 A C -1.180 176.452 177.584 0.080 0.000 1.094 73 A CA -0.630 51.479 52.037 0.120 0.000 0.718 73 A CB 1.598 20.686 19.000 0.146 0.000 1.307 73 A HN 0.717 nan 8.150 nan 0.000 0.408 74 I N 1.106 121.757 120.570 0.135 0.000 2.498 74 I HA 0.424 4.595 4.170 0.001 0.000 0.290 74 I C -1.169 175.073 176.117 0.209 0.000 1.032 74 I CA -0.291 61.075 61.300 0.109 0.000 1.073 74 I CB 1.889 39.940 38.000 0.084 0.000 1.251 74 I HN 0.470 nan 8.210 nan 0.000 0.426 75 I N 4.983 125.650 120.570 0.162 0.000 2.411 75 I HA 0.312 4.482 4.170 0.001 0.000 0.284 75 I C -0.202 176.018 176.117 0.173 0.000 1.012 75 I CA -0.245 61.180 61.300 0.209 0.000 1.119 75 I CB 1.950 40.066 38.000 0.194 0.000 1.261 75 I HN 0.461 nan 8.210 nan 0.000 0.448 76 T N 3.018 117.670 114.554 0.164 0.000 2.863 76 T HA 0.472 4.823 4.350 0.001 0.000 0.285 76 T C 1.044 175.813 174.700 0.115 0.000 1.009 76 T CA -0.296 61.884 62.100 0.133 0.000 0.989 76 T CB 1.751 70.694 68.868 0.124 0.000 1.004 76 T HN 0.712 nan 8.240 nan 0.000 0.455 77 G N 3.100 111.956 108.800 0.094 0.000 2.511 77 G HA2 0.099 4.059 3.960 0.001 0.000 0.217 77 G HA3 0.099 4.059 3.960 0.001 0.000 0.217 77 G C 0.739 175.677 174.900 0.065 0.000 1.133 77 G CA 0.164 45.308 45.100 0.073 0.000 0.792 77 G HN 0.624 nan 8.290 nan 0.000 0.539 78 R N -0.518 120.023 120.500 0.068 0.000 2.553 78 R HA 0.608 4.949 4.340 0.001 0.000 0.263 78 R C -0.509 175.832 176.300 0.069 0.000 1.066 78 R CA -0.575 55.561 56.100 0.060 0.000 1.135 78 R CB 1.000 31.333 30.300 0.055 0.000 1.148 78 R HN -0.004 nan 8.270 nan 0.000 0.558 79 K N 0.457 120.893 120.400 0.060 0.000 2.471 79 K HA 0.603 4.923 4.320 0.001 0.000 0.252 79 K C -1.991 174.643 176.600 0.056 0.000 0.938 79 K CA -0.443 55.880 56.287 0.060 0.000 0.796 79 K CB 1.930 34.461 32.500 0.051 0.000 1.161 79 K HN 0.711 nan 8.250 nan 0.000 0.425 80 A N 3.287 126.145 122.820 0.064 0.000 2.547 80 A HA 0.281 4.601 4.320 0.001 0.000 0.297 80 A C -0.139 177.482 177.584 0.062 0.000 1.056 80 A CA -0.703 51.373 52.037 0.064 0.000 0.688 80 A CB 1.720 20.767 19.000 0.078 0.000 1.282 80 A HN 0.791 nan 8.150 nan 0.000 0.400 81 K N 1.381 121.811 120.400 0.050 0.000 2.147 81 K HA -0.145 4.176 4.320 0.001 0.000 0.205 81 K C 1.636 178.267 176.600 0.051 0.000 1.049 81 K CA 2.531 58.842 56.287 0.039 0.000 0.936 81 K CB -0.715 31.802 32.500 0.030 0.000 0.722 81 K HN 0.924 nan 8.250 nan 0.000 0.446 82 L N -1.790 119.480 121.223 0.079 0.000 2.127 82 L HA -0.068 4.273 4.340 0.001 0.000 0.211 82 L C 1.845 178.798 176.870 0.137 0.000 1.089 82 L CA 1.405 56.314 54.840 0.115 0.000 0.757 82 L CB -1.023 41.128 42.059 0.153 0.000 0.899 82 L HN -0.098 nan 8.230 nan 0.000 0.434 83 V N 0.412 120.413 119.914 0.145 0.000 2.358 83 V HA -0.216 3.904 4.120 0.001 0.000 0.246 83 V C 2.698 178.796 176.094 0.007 0.000 1.047 83 V CA 2.052 64.426 62.300 0.124 0.000 1.035 83 V CB -0.725 31.190 31.823 0.152 0.000 0.658 83 V HN 0.536 nan 8.190 nan 0.000 0.452 84 E N 0.152 120.358 120.200 0.010 0.000 2.058 84 E HA -0.268 4.083 4.350 0.001 0.000 0.194 84 E C 1.972 178.546 176.600 -0.043 0.000 0.997 84 E CA 1.656 58.043 56.400 -0.022 0.000 0.801 84 E CB -0.291 29.400 29.700 -0.014 0.000 0.746 84 E HN 0.609 nan 8.360 nan 0.000 0.450 85 D N 0.291 120.674 120.400 -0.027 0.000 2.104 85 D HA -0.185 4.456 4.640 0.001 0.000 0.194 85 D C 1.965 178.211 176.300 -0.089 0.000 0.994 85 D CA 1.091 55.067 54.000 -0.039 0.000 0.830 85 D CB -0.257 40.539 40.800 -0.007 0.000 0.959 85 D HN -0.040 nan 8.370 nan 0.000 0.452 86 R N 0.681 121.090 120.500 -0.152 0.000 2.073 86 R HA -0.064 4.276 4.340 0.001 0.000 0.234 86 R C 2.187 178.331 176.300 -0.259 0.000 1.134 86 R CA 1.328 57.230 56.100 -0.330 0.000 0.952 86 R CB -1.033 28.781 30.300 -0.809 0.000 0.850 86 R HN 0.212 nan 8.270 nan 0.000 0.433 87 C N -0.161 119.026 119.300 -0.189 0.000 2.425 87 C HA 0.064 4.525 4.460 0.001 0.000 0.277 87 C C 2.754 177.681 174.990 -0.106 0.000 1.280 87 C CA 0.664 59.603 59.018 -0.132 0.000 1.744 87 C CB -1.278 26.407 27.740 -0.093 0.000 1.989 87 C HN 0.661 nan 8.230 nan 0.000 0.491 88 A N 1.346 124.110 122.820 -0.094 0.000 1.902 88 A HA -0.195 4.125 4.320 0.001 0.000 0.217 88 A C 2.293 179.834 177.584 -0.071 0.000 1.181 88 A CA 2.586 54.578 52.037 -0.075 0.000 0.623 88 A CB -1.139 17.825 19.000 -0.061 0.000 0.818 88 A HN 0.685 nan 8.150 nan 0.000 0.443 89 T N -1.572 112.933 114.554 -0.080 0.000 2.821 89 T HA -0.005 4.346 4.350 0.001 0.000 0.267 89 T C 1.656 176.315 174.700 -0.068 0.000 1.046 89 T CA 1.415 63.474 62.100 -0.068 0.000 1.139 89 T CB -0.424 68.402 68.868 -0.070 0.000 0.871 89 T HN 0.296 nan 8.240 nan 0.000 0.454 90 L N 0.542 121.713 121.223 -0.088 0.000 2.509 90 L HA 0.351 4.691 4.340 0.001 0.000 0.222 90 L C 2.038 178.869 176.870 -0.066 0.000 1.123 90 L CA 0.471 55.265 54.840 -0.077 0.000 0.856 90 L CB -0.576 41.426 42.059 -0.094 0.000 0.985 90 L HN 0.615 nan 8.230 nan 0.000 0.456 91 G N 1.222 109.982 108.800 -0.067 0.000 2.147 91 G HA2 -0.276 3.684 3.960 0.001 0.000 0.244 91 G HA3 -0.276 3.684 3.960 0.001 0.000 0.244 91 G C 0.150 175.014 174.900 -0.060 0.000 1.005 91 G CA -0.255 44.808 45.100 -0.061 0.000 0.713 91 G HN 0.282 nan 8.290 nan 0.000 0.515 92 I N 1.529 122.060 120.570 -0.064 0.000 2.396 92 I HA 0.288 4.458 4.170 0.001 0.000 0.289 92 I C 1.722 177.786 176.117 -0.088 0.000 1.056 92 I CA 0.678 61.947 61.300 -0.051 0.000 1.365 92 I CB 1.201 39.178 38.000 -0.039 0.000 1.407 92 I HN 0.273 nan 8.210 nan 0.000 0.509 93 T N 0.228 114.700 114.554 -0.136 0.000 3.010 93 T HA 0.170 4.520 4.350 0.001 0.000 0.257 93 T C 0.352 174.803 174.700 -0.415 0.000 1.020 93 T CA -0.034 61.901 62.100 -0.276 0.000 0.938 93 T CB -0.189 68.471 68.868 -0.347 0.000 1.049 93 T HN 0.498 nan 8.240 nan 0.000 0.522 94 H N 0.999 120.036 119.070 -0.054 0.000 2.673 94 H HA 0.687 5.244 4.556 0.000 0.000 0.293 94 H C -1.185 174.105 175.328 -0.062 0.000 1.065 94 H CA -0.790 55.220 56.048 -0.065 0.000 1.236 94 H CB 1.232 31.022 29.762 0.048 0.000 1.389 94 H HN 0.118 nan 8.280 nan 0.000 0.481 95 L N 4.068 125.206 121.223 -0.141 0.000 2.439 95 L HA 0.420 4.761 4.340 0.001 0.000 0.270 95 L C -1.982 174.741 176.870 -0.245 0.000 0.972 95 L CA -0.682 54.109 54.840 -0.081 0.000 0.836 95 L CB 0.752 42.772 42.059 -0.065 0.000 1.255 95 L HN 0.444 nan 8.230 nan 0.000 0.404 96 Y N 3.495 123.836 120.300 0.069 0.000 2.331 96 Y HA 0.661 5.211 4.550 0.000 0.000 0.334 96 Y C -0.046 175.892 175.900 0.064 0.000 0.960 96 Y CA -0.527 57.612 58.100 0.066 0.000 1.130 96 Y CB 1.842 40.349 38.460 0.079 0.000 1.164 96 Y HN 0.518 nan 8.280 nan 0.000 0.458 97 Q N 0.703 120.606 119.800 0.171 0.000 2.351 97 Q HA 0.549 4.889 4.340 0.001 0.000 0.273 97 Q C 0.349 176.415 176.000 0.111 0.000 1.077 97 Q CA -0.699 55.179 55.803 0.124 0.000 0.843 97 Q CB 2.330 31.117 28.738 0.082 0.000 1.367 97 Q HN 0.987 nan 8.270 nan 0.000 0.449 98 G N 1.524 110.378 108.800 0.090 0.000 2.273 98 G HA2 -0.254 3.706 3.960 0.001 0.000 0.280 98 G HA3 -0.254 3.706 3.960 0.001 0.000 0.280 98 G C -0.274 174.671 174.900 0.075 0.000 1.047 98 G CA 0.212 45.355 45.100 0.072 0.000 0.869 98 G HN 0.321 nan 8.290 nan 0.000 0.502 99 Q N 0.054 119.905 119.800 0.086 0.000 2.431 99 Q HA 0.706 5.046 4.340 0.001 0.000 0.249 99 Q C 1.221 177.254 176.000 0.056 0.000 1.025 99 Q CA 0.112 55.963 55.803 0.081 0.000 0.835 99 Q CB 1.088 29.891 28.738 0.108 0.000 1.207 99 Q HN 0.171 nan 8.270 nan 0.000 0.490 100 S N 2.252 117.976 115.700 0.039 0.000 2.371 100 S HA 0.028 4.499 4.470 0.001 0.000 0.221 100 S C 0.515 175.122 174.600 0.012 0.000 1.036 100 S CA 0.289 58.504 58.200 0.025 0.000 0.965 100 S CB 0.064 63.276 63.200 0.020 0.000 0.845 100 S HN 0.696 nan 8.310 nan 0.000 0.475 101 N N 1.344 120.049 118.700 0.008 0.000 2.558 101 N HA 0.150 4.891 4.740 0.001 0.000 0.233 101 N C 0.438 175.941 175.510 -0.012 0.000 1.038 101 N CA -0.163 52.882 53.050 -0.008 0.000 0.934 101 N CB 0.247 38.730 38.487 -0.007 0.000 1.175 101 N HN 0.129 nan 8.380 nan 0.000 0.512 102 K N 2.381 122.766 120.400 -0.026 0.000 2.442 102 K HA -0.048 4.272 4.320 0.001 0.000 0.198 102 K C 1.413 177.996 176.600 -0.028 0.000 1.042 102 K CA 0.622 56.894 56.287 -0.024 0.000 0.958 102 K CB 0.176 32.661 32.500 -0.025 0.000 0.766 102 K HN 0.626 nan 8.250 nan 0.000 0.474 103 L N 0.710 121.908 121.223 -0.041 0.000 2.191 103 L HA -0.171 4.170 4.340 0.001 0.000 0.212 103 L C 2.151 179.053 176.870 0.053 0.000 1.103 103 L CA 1.010 55.860 54.840 0.016 0.000 0.769 103 L CB -0.428 41.620 42.059 -0.019 0.000 0.908 103 L HN 0.179 nan 8.230 nan 0.000 0.438 104 I N -0.123 120.448 120.570 0.001 0.000 2.163 104 I HA -0.246 3.924 4.170 0.001 0.000 0.240 104 I C 2.822 178.888 176.117 -0.084 0.000 1.081 104 I CA 1.210 62.499 61.300 -0.019 0.000 1.353 104 I CB -0.525 37.470 38.000 -0.007 0.000 1.054 104 I HN 0.167 nan 8.210 nan 0.000 0.407 105 A N 0.601 123.317 122.820 -0.174 0.000 1.933 105 A HA -0.244 4.076 4.320 0.001 0.000 0.218 105 A C 2.295 179.622 177.584 -0.428 0.000 1.175 105 A CA 1.328 53.031 52.037 -0.558 0.000 0.628 105 A CB -1.032 17.509 19.000 -0.766 0.000 0.814 105 A HN 0.478 nan 8.150 nan 0.000 0.444 106 F N 1.266 121.044 119.950 -0.286 0.000 2.095 106 F HA -0.219 4.309 4.527 0.000 0.000 0.298 106 F C 2.587 178.304 175.800 -0.138 0.000 1.104 106 F CA 2.017 59.914 58.000 -0.172 0.000 1.232 106 F CB -0.096 38.835 39.000 -0.115 0.000 0.987 106 F HN 0.230 nan 8.300 nan 0.000 0.475 107 S N -0.195 115.401 115.700 -0.173 0.000 2.356 107 S HA -0.266 4.204 4.470 0.001 0.000 0.223 107 S C 1.565 176.046 174.600 -0.197 0.000 1.032 107 S CA 1.588 59.654 58.200 -0.224 0.000 1.005 107 S CB -0.645 62.506 63.200 -0.083 0.000 0.867 107 S HN 0.578 nan 8.310 nan 0.000 0.449 108 D N 1.276 121.593 120.400 -0.138 0.000 2.104 108 D HA -0.098 4.542 4.640 0.001 0.000 0.194 108 D C 1.889 178.160 176.300 -0.047 0.000 0.994 108 D CA 0.994 54.961 54.000 -0.054 0.000 0.830 108 D CB -0.275 40.540 40.800 0.025 0.000 0.959 108 D HN 0.239 nan 8.370 nan 0.000 0.452 109 L N -0.034 121.124 121.223 -0.109 0.000 2.012 109 L HA -0.167 4.173 4.340 0.001 0.000 0.210 109 L C 2.477 179.233 176.870 -0.189 0.000 1.073 109 L CA 0.896 55.677 54.840 -0.099 0.000 0.748 109 L CB -0.276 41.713 42.059 -0.117 0.000 0.891 109 L HN 0.269 nan 8.230 nan 0.000 0.431 110 L N -0.793 120.247 121.223 -0.306 0.000 2.093 110 L HA -0.229 4.111 4.340 0.001 0.000 0.208 110 L C 2.465 179.225 176.870 -0.183 0.000 1.085 110 L CA 1.156 55.816 54.840 -0.301 0.000 0.755 110 L CB -0.521 41.256 42.059 -0.470 0.000 0.904 110 L HN 0.313 nan 8.230 nan 0.000 0.435 111 E N 0.904 121.015 120.200 -0.149 0.000 2.031 111 E HA -0.219 4.131 4.350 0.001 0.000 0.193 111 E C 2.160 178.726 176.600 -0.056 0.000 0.994 111 E CA 1.499 57.847 56.400 -0.086 0.000 0.800 111 E CB 0.081 29.744 29.700 -0.062 0.000 0.752 111 E HN 0.212 nan 8.360 nan 0.000 0.447 112 K N -0.266 120.109 120.400 -0.041 0.000 2.009 112 K HA -0.109 4.212 4.320 0.001 0.000 0.210 112 K C 2.028 178.613 176.600 -0.026 0.000 1.049 112 K CA 1.599 57.881 56.287 -0.008 0.000 0.929 112 K CB -0.193 32.329 32.500 0.037 0.000 0.714 112 K HN 0.229 nan 8.250 nan 0.000 0.440 113 L N 0.049 121.230 121.223 -0.070 0.000 2.558 113 L HA 0.156 4.496 4.340 0.001 0.000 0.225 113 L C 0.497 177.332 176.870 -0.059 0.000 1.128 113 L CA -0.040 54.757 54.840 -0.071 0.000 0.868 113 L CB -0.136 41.849 42.059 -0.124 0.000 1.006 113 L HN 0.183 nan 8.230 nan 0.000 0.454 114 A N 1.460 124.242 122.820 -0.064 0.000 2.519 114 A HA -0.239 4.082 4.320 0.001 0.000 0.297 114 A C -0.064 177.483 177.584 -0.060 0.000 1.472 114 A CA 0.778 52.781 52.037 -0.057 0.000 0.739 114 A CB -2.068 16.910 19.000 -0.037 0.000 1.096 114 A HN 0.476 nan 8.150 nan 0.000 0.414 115 I N -0.421 120.099 120.570 -0.084 0.000 2.509 115 I HA 0.732 4.902 4.170 0.001 0.000 0.293 115 I C 0.423 176.489 176.117 -0.085 0.000 1.020 115 I CA -0.421 60.834 61.300 -0.074 0.000 1.088 115 I CB 1.816 39.772 38.000 -0.074 0.000 1.267 115 I HN 0.824 nan 8.210 nan 0.000 0.430 116 A N 7.673 130.462 122.820 -0.052 0.000 2.388 116 A HA 0.488 4.808 4.320 0.001 0.000 0.257 116 A C -1.955 175.618 177.584 -0.020 0.000 1.095 116 A CA -1.278 50.735 52.037 -0.040 0.000 0.791 116 A CB -0.040 18.949 19.000 -0.019 0.000 1.029 116 A HN 0.681 nan 8.150 nan 0.000 0.489 117 P HA -0.245 nan 4.420 nan 0.000 0.217 117 P C 1.179 178.534 177.300 0.090 0.000 1.148 117 P CA 1.942 65.102 63.100 0.100 0.000 0.834 117 P CB 0.110 31.887 31.700 0.129 0.000 0.783 118 E N -0.865 119.362 120.200 0.046 0.000 2.268 118 E HA -0.136 4.215 4.350 0.001 0.000 0.195 118 E C 1.198 177.819 176.600 0.035 0.000 0.995 118 E CA 0.901 57.323 56.400 0.036 0.000 0.836 118 E CB -0.835 28.878 29.700 0.021 0.000 0.763 118 E HN 0.180 nan 8.360 nan 0.000 0.491 119 N N 0.922 119.640 118.700 0.029 0.000 2.362 119 N HA 0.075 4.815 4.740 0.001 0.000 0.204 119 N C -0.850 174.682 175.510 0.037 0.000 1.166 119 N CA 0.174 53.238 53.050 0.023 0.000 0.831 119 N CB 1.119 39.610 38.487 0.006 0.000 1.008 119 N HN 0.032 nan 8.380 nan 0.000 0.472 120 V N 0.592 120.547 119.914 0.069 0.000 2.628 120 V HA 0.698 4.819 4.120 0.001 0.000 0.306 120 V C -0.018 176.141 176.094 0.109 0.000 1.045 120 V CA -1.118 61.246 62.300 0.107 0.000 0.905 120 V CB 1.747 33.693 31.823 0.205 0.000 0.997 120 V HN 0.084 nan 8.190 nan 0.000 0.436 121 A N 3.751 126.632 122.820 0.102 0.000 2.350 121 A HA 0.846 5.166 4.320 0.001 0.000 0.324 121 A C -1.570 176.096 177.584 0.138 0.000 1.118 121 A CA -0.559 51.539 52.037 0.103 0.000 0.783 121 A CB 1.188 20.226 19.000 0.062 0.000 1.236 121 A HN 0.886 nan 8.150 nan 0.000 0.457 122 Y N 1.565 121.881 120.300 0.027 0.000 2.386 122 Y HA 0.520 5.071 4.550 0.001 0.000 0.334 122 Y C -1.066 174.857 175.900 0.040 0.000 1.002 122 Y CA -0.642 57.468 58.100 0.016 0.000 1.068 122 Y CB 2.052 40.480 38.460 -0.053 0.000 1.203 122 Y HN 0.489 nan 8.280 nan 0.000 0.443 123 V N 6.029 125.939 119.914 -0.007 0.000 2.347 123 V HA 0.779 4.900 4.120 0.001 0.000 0.280 123 V C 0.238 176.438 176.094 0.178 0.000 1.021 123 V CA -0.142 62.222 62.300 0.107 0.000 0.847 123 V CB 0.823 32.661 31.823 0.025 0.000 0.990 123 V HN 0.924 nan 8.190 nan 0.000 0.444 124 G N 2.533 111.519 108.800 0.310 0.000 2.730 124 G HA2 0.641 4.601 3.960 0.001 0.000 0.289 124 G HA3 0.641 4.601 3.960 0.001 0.000 0.289 124 G C -0.225 174.779 174.900 0.173 0.000 1.341 124 G CA 0.010 45.292 45.100 0.304 0.000 0.932 124 G HN 0.615 nan 8.290 nan 0.000 0.481 125 D N -1.627 118.859 120.400 0.143 0.000 2.510 125 D HA 0.142 4.782 4.640 0.001 0.000 0.234 125 D C -0.611 175.751 176.300 0.104 0.000 1.178 125 D CA 0.110 54.172 54.000 0.103 0.000 0.816 125 D CB 1.071 41.919 40.800 0.081 0.000 1.143 125 D HN 0.222 nan 8.370 nan 0.000 0.526 126 D N -0.300 120.157 120.400 0.095 0.000 2.559 126 D HA 0.334 4.974 4.640 0.001 0.000 0.250 126 D C 1.351 177.664 176.300 0.023 0.000 1.135 126 D CA -0.669 53.361 54.000 0.049 0.000 0.955 126 D CB 2.001 42.815 40.800 0.023 0.000 1.442 126 D HN -0.166 nan 8.370 nan 0.000 0.471 127 L N 1.138 122.323 121.223 -0.062 0.000 2.191 127 L HA -0.042 4.298 4.340 0.001 0.000 0.212 127 L C 2.285 179.168 176.870 0.021 0.000 1.103 127 L CA 0.575 55.392 54.840 -0.039 0.000 0.769 127 L CB -0.296 41.679 42.059 -0.140 0.000 0.908 127 L HN 0.466 nan 8.230 nan 0.000 0.438 128 I N 0.159 120.725 120.570 -0.006 0.000 2.567 128 I HA -0.269 3.901 4.170 0.001 0.000 0.257 128 I C 1.629 177.734 176.117 -0.020 0.000 1.184 128 I CA 1.548 62.844 61.300 -0.005 0.000 1.451 128 I CB -0.234 37.764 38.000 -0.004 0.000 1.089 128 I HN 0.208 nan 8.210 nan 0.000 0.441 129 D N -0.685 119.711 120.400 -0.007 0.000 2.348 129 D HA -0.155 4.485 4.640 0.001 0.000 0.211 129 D C 1.684 177.867 176.300 -0.195 0.000 0.998 129 D CA 0.349 54.279 54.000 -0.117 0.000 0.873 129 D CB -0.386 40.408 40.800 -0.009 0.000 0.925 129 D HN 0.588 nan 8.370 nan 0.000 0.524 130 W N 2.224 123.397 121.300 -0.211 0.000 2.355 130 W HA -0.108 4.552 4.660 0.000 0.000 0.309 130 W C -1.260 175.118 176.519 -0.236 0.000 1.206 130 W CA 0.905 58.130 57.345 -0.200 0.000 1.284 130 W CB -0.959 28.426 29.460 -0.125 0.000 1.145 130 W HN 0.005 nan 8.180 nan 0.000 0.502 131 P HA -0.228 nan 4.420 nan 0.000 0.216 131 P C 1.787 178.716 177.300 -0.617 0.000 1.154 131 P CA 2.198 65.022 63.100 -0.458 0.000 0.865 131 P CB -0.289 31.268 31.700 -0.237 0.000 0.789 132 V N -1.404 118.101 119.914 -0.682 0.000 2.323 132 V HA -0.202 3.919 4.120 0.001 0.000 0.244 132 V C 2.420 177.927 176.094 -0.978 0.000 1.041 132 V CA 1.736 63.470 62.300 -0.943 0.000 1.025 132 V CB -1.134 30.087 31.823 -1.003 0.000 0.656 132 V HN 0.064 nan 8.190 nan 0.000 0.451 133 M N -0.212 118.830 119.600 -0.931 0.000 2.144 133 M HA -0.260 4.220 4.480 0.001 0.000 0.260 133 M C 2.205 177.991 176.300 -0.857 0.000 1.067 133 M CA 1.996 56.871 55.300 -0.709 0.000 1.095 133 M CB -0.510 31.861 32.600 -0.383 0.000 1.365 133 M HN 0.374 nan 8.290 nan 0.000 0.406 134 E N 0.549 119.927 120.200 -1.370 0.000 2.204 134 E HA -0.192 4.158 4.350 0.001 0.000 0.195 134 E C 1.603 177.878 176.600 -0.541 0.000 0.990 134 E CA 1.101 56.786 56.400 -1.193 0.000 0.821 134 E CB 0.201 29.154 29.700 -1.245 0.000 0.750 134 E HN 0.472 nan 8.360 nan 0.000 0.477 135 K N 0.092 120.200 120.400 -0.488 0.000 2.284 135 K HA 0.051 4.371 4.320 0.001 0.000 0.198 135 K C 0.812 177.341 176.600 -0.119 0.000 1.048 135 K CA 0.413 56.549 56.287 -0.251 0.000 0.987 135 K CB 0.719 33.089 32.500 -0.217 0.000 0.800 135 K HN 0.044 nan 8.250 nan 0.000 0.486 136 V N -1.407 118.406 119.914 -0.168 0.000 3.133 136 V HA 0.271 4.391 4.120 0.001 0.000 0.305 136 V C 1.354 177.452 176.094 0.007 0.000 1.084 136 V CA -0.057 62.238 62.300 -0.009 0.000 1.089 136 V CB 1.107 32.938 31.823 0.013 0.000 1.073 136 V HN 0.219 nan 8.190 nan 0.000 0.477 137 G N 1.591 110.419 108.800 0.047 0.000 2.408 137 G HA2 -0.012 3.949 3.960 0.001 0.000 0.217 137 G HA3 -0.012 3.949 3.960 0.001 0.000 0.217 137 G C 0.380 175.307 174.900 0.045 0.000 1.150 137 G CA 1.029 46.153 45.100 0.039 0.000 0.776 137 G HN 0.789 nan 8.290 nan 0.000 0.542 138 L N 1.854 123.113 121.223 0.059 0.000 2.427 138 L HA 0.519 4.860 4.340 0.001 0.000 0.264 138 L C -0.011 176.922 176.870 0.106 0.000 0.989 138 L CA -0.838 54.047 54.840 0.075 0.000 0.865 138 L CB 1.715 43.809 42.059 0.058 0.000 1.209 138 L HN 0.071 nan 8.230 nan 0.000 0.430 139 S N 3.615 119.387 115.700 0.119 0.000 2.525 139 S HA 0.836 5.306 4.470 0.001 0.000 0.278 139 S C -0.395 174.329 174.600 0.206 0.000 1.234 139 S CA -0.652 57.642 58.200 0.157 0.000 1.058 139 S CB 1.642 64.933 63.200 0.151 0.000 0.983 139 S HN 0.357 nan 8.310 nan 0.000 0.495 140 V N 2.048 122.095 119.914 0.222 0.000 2.531 140 V HA 0.767 4.887 4.120 0.001 0.000 0.301 140 V C 0.067 176.264 176.094 0.172 0.000 1.034 140 V CA -0.723 61.702 62.300 0.209 0.000 0.865 140 V CB 1.440 33.392 31.823 0.215 0.000 0.995 140 V HN 1.199 nan 8.190 nan 0.000 0.424 141 A N 4.334 127.217 122.820 0.104 0.000 2.304 141 A HA 0.834 5.155 4.320 0.001 0.000 0.323 141 A C -0.075 177.513 177.584 0.006 0.000 1.195 141 A CA -0.549 51.529 52.037 0.068 0.000 0.826 141 A CB 1.417 20.442 19.000 0.041 0.000 1.184 141 A HN 1.385 nan 8.150 nan 0.000 0.496 142 V N 0.633 120.559 119.914 0.021 0.000 3.096 142 V HA 0.472 4.592 4.120 0.001 0.000 0.306 142 V C 1.476 177.547 176.094 -0.039 0.000 1.088 142 V CA 0.339 62.633 62.300 -0.010 0.000 1.129 142 V CB 0.143 31.975 31.823 0.014 0.000 1.014 142 V HN 1.463 nan 8.190 nan 0.000 0.486 143 A N 2.256 125.043 122.820 -0.056 0.000 1.917 143 A HA -0.186 4.134 4.320 0.001 0.000 0.219 143 A C 1.493 179.052 177.584 -0.043 0.000 1.182 143 A CA 2.071 54.071 52.037 -0.062 0.000 0.633 143 A CB -0.880 18.090 19.000 -0.050 0.000 0.819 143 A HN 1.228 nan 8.150 nan 0.000 0.448 144 D N -0.780 119.605 120.400 -0.025 0.000 2.615 144 D HA 0.505 5.146 4.640 0.001 0.000 0.236 144 D C 0.391 176.686 176.300 -0.009 0.000 1.233 144 D CA 0.254 54.241 54.000 -0.022 0.000 0.829 144 D CB -0.710 40.081 40.800 -0.014 0.000 1.024 144 D HN 0.416 nan 8.370 nan 0.000 0.490 145 A N 0.482 123.302 122.820 -0.001 0.000 2.409 145 A HA 0.069 4.389 4.320 0.001 0.000 0.246 145 A C 0.472 178.075 177.584 0.032 0.000 1.099 145 A CA -0.322 51.734 52.037 0.033 0.000 0.789 145 A CB -0.100 18.924 19.000 0.041 0.000 1.053 145 A HN 0.530 nan 8.150 nan 0.000 0.503 146 H N 1.024 120.084 119.070 -0.015 0.000 3.094 146 H HA 0.012 4.569 4.556 0.001 0.000 0.320 146 H C -1.623 173.679 175.328 -0.043 0.000 1.000 146 H CA -0.732 55.301 56.048 -0.026 0.000 1.413 146 H CB 0.697 30.446 29.762 -0.023 0.000 1.405 146 H HN 0.229 nan 8.280 nan 0.000 0.586 147 P HA -0.164 nan 4.420 nan 0.000 0.217 147 P C 1.657 178.913 177.300 -0.074 0.000 1.148 147 P CA 1.113 64.091 63.100 -0.203 0.000 0.828 147 P CB 0.180 31.715 31.700 -0.275 0.000 0.783 148 L N -2.194 119.082 121.223 0.087 0.000 2.313 148 L HA -0.065 4.275 4.340 0.001 0.000 0.214 148 L C 2.173 179.021 176.870 -0.037 0.000 1.119 148 L CA 0.484 55.367 54.840 0.072 0.000 0.809 148 L CB -0.498 41.654 42.059 0.154 0.000 0.933 148 L HN 0.013 nan 8.230 nan 0.000 0.449 149 L N -0.174 121.057 121.223 0.013 0.000 2.162 149 L HA -0.068 4.272 4.340 0.001 0.000 0.205 149 L C 2.249 179.051 176.870 -0.112 0.000 1.086 149 L CA 1.377 56.166 54.840 -0.085 0.000 0.778 149 L CB -0.129 41.940 42.059 0.017 0.000 0.928 149 L HN 0.046 nan 8.230 nan 0.000 0.446 150 I N 0.509 121.041 120.570 -0.065 0.000 2.113 150 I HA -0.288 3.883 4.170 0.001 0.000 0.242 150 I C -0.404 175.659 176.117 -0.090 0.000 1.064 150 I CA 1.702 62.961 61.300 -0.068 0.000 1.320 150 I CB -1.574 36.387 38.000 -0.066 0.000 1.028 150 I HN 0.295 nan 8.210 nan 0.000 0.406 151 P HA -0.077 nan 4.420 nan 0.000 0.230 151 P C 1.207 178.421 177.300 -0.142 0.000 1.158 151 P CA 1.162 64.197 63.100 -0.109 0.000 0.769 151 P CB -0.064 31.570 31.700 -0.109 0.000 0.807 152 R N -0.393 119.956 120.500 -0.252 0.000 2.161 152 R HA 0.222 4.562 4.340 0.001 0.000 0.213 152 R C 1.090 177.333 176.300 -0.095 0.000 1.055 152 R CA 0.248 56.093 56.100 -0.424 0.000 0.996 152 R CB -0.394 29.197 30.300 -1.183 0.000 0.901 152 R HN 0.117 nan 8.270 nan 0.000 0.456 153 A N 1.443 124.274 122.820 0.019 0.000 2.386 153 A HA 0.047 4.367 4.320 0.001 0.000 0.248 153 A C 0.269 177.942 177.584 0.147 0.000 1.082 153 A CA -0.471 51.672 52.037 0.175 0.000 0.789 153 A CB 0.415 19.497 19.000 0.136 0.000 1.025 153 A HN 0.052 nan 8.150 nan 0.000 0.490 154 D N -0.752 119.759 120.400 0.185 0.000 2.123 154 D HA -0.087 4.554 4.640 0.001 0.000 0.196 154 D C -0.168 176.260 176.300 0.212 0.000 0.992 154 D CA 2.121 56.223 54.000 0.169 0.000 0.833 154 D CB -0.035 40.860 40.800 0.157 0.000 0.954 154 D HN 0.545 nan 8.370 nan 0.000 0.455 155 Y N -0.060 120.276 120.300 0.060 0.000 2.457 155 Y HA 0.394 4.944 4.550 0.001 0.000 0.343 155 Y C -1.295 174.627 175.900 0.037 0.000 0.994 155 Y CA -1.014 57.111 58.100 0.041 0.000 1.031 155 Y CB 1.671 40.152 38.460 0.035 0.000 1.246 155 Y HN -0.393 nan 8.280 nan 0.000 0.449 156 V N 5.520 125.072 119.914 -0.604 0.000 2.384 156 V HA 0.324 4.445 4.120 0.001 0.000 0.287 156 V C 0.043 175.617 176.094 -0.866 0.000 1.020 156 V CA -0.639 61.359 62.300 -0.504 0.000 0.850 156 V CB 1.446 33.108 31.823 -0.269 0.000 0.987 156 V HN 0.900 nan 8.190 nan 0.000 0.436 157 T N 2.593 116.821 114.554 -0.544 0.000 2.900 157 T HA 0.215 4.565 4.350 0.001 0.000 0.307 157 T C 1.020 175.578 174.700 -0.236 0.000 1.065 157 T CA -0.175 61.702 62.100 -0.372 0.000 1.105 157 T CB 1.034 69.831 68.868 -0.118 0.000 0.979 157 T HN 0.508 nan 8.240 nan 0.000 0.544 158 R N 0.614 121.034 120.500 -0.134 0.000 2.119 158 R HA 0.277 4.617 4.340 0.001 0.000 0.222 158 R C 0.561 176.851 176.300 -0.017 0.000 1.088 158 R CA 0.590 56.668 56.100 -0.038 0.000 0.984 158 R CB -0.160 30.185 30.300 0.076 0.000 0.884 158 R HN 0.610 nan 8.270 nan 0.000 0.447 159 I N 0.844 121.392 120.570 -0.037 0.000 2.440 159 I HA 0.294 4.464 4.170 0.001 0.000 0.294 159 I C 0.579 176.688 176.117 -0.014 0.000 0.995 159 I CA -1.460 59.838 61.300 -0.003 0.000 1.306 159 I CB 0.810 38.815 38.000 0.008 0.000 1.407 159 I HN 0.053 nan 8.210 nan 0.000 0.501 160 A N 4.310 127.133 122.820 0.004 0.000 2.406 160 A HA 0.523 4.843 4.320 0.001 0.000 0.243 160 A C 0.821 178.413 177.584 0.013 0.000 1.082 160 A CA -0.026 52.014 52.037 0.004 0.000 0.786 160 A CB -0.143 18.862 19.000 0.009 0.000 1.029 160 A HN 0.918 nan 8.150 nan 0.000 0.495 161 G N -0.878 107.931 108.800 0.015 0.000 2.353 161 G HA2 0.497 4.457 3.960 0.001 0.000 0.239 161 G HA3 0.497 4.457 3.960 0.001 0.000 0.239 161 G C 1.225 176.142 174.900 0.030 0.000 1.295 161 G CA 0.482 45.598 45.100 0.026 0.000 0.884 161 G HN 2.322 nan 8.290 nan 0.000 0.537 162 G N 1.842 110.668 108.800 0.043 0.000 2.184 162 G HA2 -0.263 3.698 3.960 0.001 0.000 0.264 162 G HA3 -0.263 3.698 3.960 0.001 0.000 0.264 162 G C 1.287 176.218 174.900 0.052 0.000 0.975 162 G CA 0.629 45.757 45.100 0.046 0.000 0.642 162 G HN 0.711 nan 8.290 nan 0.000 0.536 163 R N -0.408 120.122 120.500 0.049 0.000 2.476 163 R HA 0.437 4.777 4.340 0.001 0.000 0.276 163 R C 1.627 177.965 176.300 0.063 0.000 0.941 163 R CA 1.020 57.151 56.100 0.051 0.000 1.088 163 R CB 0.600 30.925 30.300 0.042 0.000 1.216 163 R HN 1.355 nan 8.270 nan 0.000 0.533 164 G N -0.194 108.643 108.800 0.062 0.000 2.174 164 G HA2 -0.161 3.799 3.960 0.001 0.000 0.140 164 G HA3 -0.161 3.799 3.960 0.001 0.000 0.140 164 G C 0.845 175.758 174.900 0.022 0.000 1.031 164 G CA 0.131 45.272 45.100 0.069 0.000 0.728 164 G HN 0.264 nan 8.290 nan 0.000 0.496 165 A N -0.087 122.739 122.820 0.009 0.000 1.933 165 A HA 0.281 4.601 4.320 0.001 0.000 0.218 165 A C 2.498 180.076 177.584 -0.011 0.000 1.175 165 A CA 2.505 54.529 52.037 -0.023 0.000 0.628 165 A CB -0.317 18.682 19.000 -0.001 0.000 0.814 165 A HN 1.007 nan 8.150 nan 0.000 0.444 166 V N -0.071 119.857 119.914 0.023 0.000 2.379 166 V HA -0.191 3.930 4.120 0.001 0.000 0.245 166 V C 2.634 178.748 176.094 0.035 0.000 1.044 166 V CA 2.180 64.499 62.300 0.031 0.000 1.036 166 V CB -0.771 31.080 31.823 0.048 0.000 0.664 166 V HN 0.638 nan 8.190 nan 0.000 0.453 167 R N 1.005 121.539 120.500 0.056 0.000 2.091 167 R HA -0.212 4.128 4.340 0.001 0.000 0.238 167 R C 2.220 178.561 176.300 0.067 0.000 1.136 167 R CA 2.256 58.414 56.100 0.096 0.000 0.959 167 R CB -0.700 29.688 30.300 0.147 0.000 0.856 167 R HN 0.660 nan 8.270 nan 0.000 0.437 168 E N -0.596 119.556 120.200 -0.080 0.000 2.058 168 E HA -0.169 4.181 4.350 0.001 0.000 0.194 168 E C 1.712 178.230 176.600 -0.137 0.000 0.997 168 E CA 1.842 58.011 56.400 -0.385 0.000 0.801 168 E CB 0.016 29.274 29.700 -0.738 0.000 0.746 168 E HN 0.240 nan 8.360 nan 0.000 0.450 169 V N 0.544 120.431 119.914 -0.045 0.000 2.307 169 V HA -0.319 3.802 4.120 0.001 0.000 0.245 169 V C 2.610 178.705 176.094 0.001 0.000 1.045 169 V CA 1.631 63.928 62.300 -0.004 0.000 1.024 169 V CB -0.545 31.297 31.823 0.032 0.000 0.651 169 V HN 0.542 nan 8.190 nan 0.000 0.449 170 C N 0.235 119.549 119.300 0.022 0.000 2.413 170 C HA -0.194 4.267 4.460 0.001 0.000 0.277 170 C C 2.574 177.595 174.990 0.051 0.000 1.228 170 C CA 1.110 60.148 59.018 0.034 0.000 1.731 170 C CB -1.124 26.643 27.740 0.046 0.000 2.042 170 C HN 0.596 nan 8.230 nan 0.000 0.468 171 D N 0.419 120.876 120.400 0.096 0.000 2.158 171 D HA -0.131 4.509 4.640 0.001 0.000 0.197 171 D C 1.870 178.224 176.300 0.091 0.000 0.995 171 D CA 1.040 55.124 54.000 0.140 0.000 0.846 171 D CB -0.535 40.442 40.800 0.296 0.000 0.941 171 D HN 0.401 nan 8.370 nan 0.000 0.456 172 L N 0.411 121.658 121.223 0.041 0.000 2.056 172 L HA -0.067 4.273 4.340 0.001 0.000 0.207 172 L C 2.175 179.025 176.870 -0.032 0.000 1.078 172 L CA 1.251 56.075 54.840 -0.028 0.000 0.749 172 L CB -0.416 41.550 42.059 -0.156 0.000 0.901 172 L HN -0.004 nan 8.230 nan 0.000 0.433 173 L N -1.111 120.098 121.223 -0.023 0.000 2.017 173 L HA -0.243 4.097 4.340 0.001 0.000 0.208 173 L C 2.545 179.413 176.870 -0.002 0.000 1.073 173 L CA 1.462 56.292 54.840 -0.015 0.000 0.745 173 L CB -0.740 41.315 42.059 -0.007 0.000 0.894 173 L HN 0.302 nan 8.230 nan 0.000 0.432 174 L N -0.675 120.554 121.223 0.011 0.000 2.083 174 L HA -0.229 4.111 4.340 0.001 0.000 0.209 174 L C 2.582 179.461 176.870 0.016 0.000 1.083 174 L CA 0.767 55.616 54.840 0.015 0.000 0.752 174 L CB -0.464 41.611 42.059 0.027 0.000 0.899 174 L HN 0.248 nan 8.230 nan 0.000 0.433 175 L N 0.285 121.520 121.223 0.021 0.000 2.027 175 L HA -0.117 4.224 4.340 0.001 0.000 0.206 175 L C 2.658 179.532 176.870 0.006 0.000 1.074 175 L CA 1.970 56.821 54.840 0.018 0.000 0.745 175 L CB -0.647 41.427 42.059 0.026 0.000 0.898 175 L HN 0.130 nan 8.230 nan 0.000 0.433 176 A N -1.224 121.594 122.820 -0.004 0.000 1.972 176 A HA -0.237 4.084 4.320 0.001 0.000 0.219 176 A C 2.112 179.693 177.584 -0.004 0.000 1.169 176 A CA 1.847 53.879 52.037 -0.009 0.000 0.635 176 A CB -0.522 18.466 19.000 -0.021 0.000 0.810 176 A HN 0.699 nan 8.150 nan 0.000 0.446 177 Q N -1.673 118.126 119.800 -0.001 0.000 2.360 177 Q HA 0.299 4.640 4.340 0.001 0.000 0.202 177 Q C 0.904 176.906 176.000 0.003 0.000 0.915 177 Q CA 0.252 56.055 55.803 0.000 0.000 0.943 177 Q CB 0.265 29.003 28.738 -0.001 0.000 1.064 177 Q HN 0.831 nan 8.270 nan 0.000 0.511 178 G N 1.799 110.602 108.800 0.005 0.000 2.198 178 G HA2 -0.319 3.641 3.960 0.001 0.000 0.260 178 G HA3 -0.319 3.641 3.960 0.001 0.000 0.260 178 G C 0.498 175.403 174.900 0.008 0.000 1.025 178 G CA 0.679 45.783 45.100 0.006 0.000 0.769 178 G HN 0.343 nan 8.290 nan 0.000 0.507 179 K N -1.165 119.241 120.400 0.009 0.000 2.374 179 K HA 0.382 4.703 4.320 0.001 0.000 0.202 179 K C 2.126 178.736 176.600 0.016 0.000 1.040 179 K CA 0.030 56.322 56.287 0.009 0.000 1.085 179 K CB 0.334 32.837 32.500 0.004 0.000 0.873 179 K HN 0.250 nan 8.250 nan 0.000 0.539 180 L N 1.964 123.201 121.223 0.023 0.000 2.056 180 L HA -0.148 4.192 4.340 0.001 0.000 0.207 180 L C 1.326 178.220 176.870 0.040 0.000 1.078 180 L CA 1.988 56.850 54.840 0.037 0.000 0.749 180 L CB -0.186 41.898 42.059 0.042 0.000 0.901 180 L HN 0.102 nan 8.230 nan 0.000 0.433 181 D N -0.335 120.083 120.400 0.029 0.000 2.144 181 D HA -0.150 4.490 4.640 0.001 0.000 0.199 181 D C 1.639 177.957 176.300 0.030 0.000 0.984 181 D CA 1.146 55.163 54.000 0.028 0.000 0.834 181 D CB 0.039 40.851 40.800 0.019 0.000 0.955 181 D HN 0.443 nan 8.370 nan 0.000 0.465 182 E N -0.165 120.050 120.200 0.024 0.000 2.498 182 E HA 0.252 4.602 4.350 0.001 0.000 0.203 182 E C 0.225 176.836 176.600 0.017 0.000 1.013 182 E CA -0.154 56.258 56.400 0.021 0.000 0.927 182 E CB 0.562 30.269 29.700 0.012 0.000 1.012 182 E HN 0.078 nan 8.360 nan 0.000 0.482 183 A N 1.435 124.268 122.820 0.021 0.000 2.440 183 A HA 0.369 4.689 4.320 0.001 0.000 0.251 183 A C 0.007 177.593 177.584 0.004 0.000 1.089 183 A CA 0.243 52.281 52.037 0.001 0.000 0.779 183 A CB 0.283 19.284 19.000 0.003 0.000 1.022 183 A HN -0.053 nan 8.150 nan 0.000 0.492 184 K N 0.842 121.205 120.400 -0.060 0.000 2.525 184 K HA 0.602 4.922 4.320 0.001 0.000 0.254 184 K C 0.127 176.568 176.600 -0.266 0.000 0.934 184 K CA 0.040 56.275 56.287 -0.086 0.000 0.802 184 K CB 2.467 34.968 32.500 0.003 0.000 1.295 184 K HN 0.959 nan 8.250 nan 0.000 0.433 185 G N 1.103 109.556 108.800 -0.579 0.000 3.166 185 G HA2 0.489 4.450 3.960 0.001 0.000 0.267 185 G HA3 0.489 4.450 3.960 0.001 0.000 0.267 185 G C -1.512 173.230 174.900 -0.264 0.000 1.256 185 G CA -0.426 44.318 45.100 -0.593 0.000 0.859 185 G HN 0.349 nan 8.290 nan 0.000 0.590 186 Q N -0.352 119.379 119.800 -0.114 0.000 2.337 186 Q HA 0.581 4.922 4.340 0.001 0.000 0.270 186 Q C -0.500 175.664 176.000 0.274 0.000 1.043 186 Q CA -0.416 55.470 55.803 0.139 0.000 0.794 186 Q CB 2.151 30.917 28.738 0.047 0.000 1.281 186 Q HN 0.380 nan 8.270 nan 0.000 0.446 187 S N 3.455 119.349 115.700 0.324 0.000 3.517 187 S HA 0.381 4.852 4.470 0.001 0.000 0.284 187 S C -0.216 174.453 174.600 0.116 0.000 1.260 187 S CA -0.193 58.138 58.200 0.219 0.000 0.975 187 S CB -1.056 62.192 63.200 0.079 0.000 1.540 187 S HN 0.499 nan 8.310 nan 0.000 0.506 188 I N 0.000 120.632 120.570 0.103 0.000 2.984 188 I HA 0.000 4.170 4.170 0.001 0.000 0.288 188 I CA 0.000 61.333 61.300 0.055 0.000 1.566 188 I CB 0.000 38.017 38.000 0.028 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494