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 3nu1_1_A DATA FIRST_RESID 26 DATA SEQUENCE AERIVTIGGD VTEIAYALGA GDEIVARDST SQQPQAAQKL PDVGYMRTLN DATA SEQUENCE AEGILAMKPT MLLVSELAQP SLVLTQIASS GVNVVTVPGQ TTPESVAMKI DATA SEQUENCE NAVATALHQT EKGQKLIEDY QQRLAAVNKT PLPVKVLFVM SHGGLTPMAA DATA SEQUENCE GQNTAADAMI RAAGGSNAMQ GFSRYRPLSQ EGVIASAPDL LLITTDGVKA DATA SEQUENCE LGSSENIWKL PGMALTPAGK HKRLLVVDDM ALLGFGLETP QVLAQLREKM DATA SEQUENCE EQMQ 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 26 A HA 0.000 nan 4.320 nan 0.000 0.244 26 A C 0.000 177.580 177.584 -0.006 0.000 1.274 26 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 26 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 27 E N 1.604 121.800 120.200 -0.007 0.000 2.376 27 E HA 0.269 4.619 4.350 0.001 0.000 0.266 27 E C -0.543 176.048 176.600 -0.014 0.000 1.009 27 E CA 0.083 56.479 56.400 -0.007 0.000 0.902 27 E CB 0.489 30.186 29.700 -0.004 0.000 0.972 27 E HN 0.363 nan 8.360 nan 0.000 0.439 28 R N 3.288 123.781 120.500 -0.012 0.000 2.280 28 R HA 0.382 4.722 4.340 0.001 0.000 0.326 28 R C -0.067 176.223 176.300 -0.017 0.000 1.080 28 R CA -0.309 55.782 56.100 -0.014 0.000 1.002 28 R CB 0.297 30.593 30.300 -0.008 0.000 1.136 28 R HN 0.356 nan 8.270 nan 0.000 0.509 29 I N 2.947 123.500 120.570 -0.028 0.000 2.331 29 I HA 0.238 4.409 4.170 0.001 0.000 0.292 29 I C 0.037 176.140 176.117 -0.024 0.000 0.998 29 I CA -0.987 60.294 61.300 -0.031 0.000 1.267 29 I CB 1.696 39.666 38.000 -0.051 0.000 1.386 29 I HN 0.122 nan 8.210 nan 0.000 0.476 30 V N 4.979 124.884 119.914 -0.014 0.000 2.370 30 V HA 0.337 4.458 4.120 0.001 0.000 0.283 30 V C 0.360 176.453 176.094 -0.003 0.000 1.023 30 V CA -0.467 61.831 62.300 -0.003 0.000 0.857 30 V CB 1.628 33.451 31.823 0.001 0.000 0.985 30 V HN 0.868 nan 8.190 nan 0.000 0.443 31 T N 3.721 118.280 114.554 0.009 0.000 2.824 31 T HA 0.771 5.122 4.350 0.001 0.000 0.280 31 T C -0.649 174.064 174.700 0.023 0.000 0.995 31 T CA -0.571 61.538 62.100 0.014 0.000 1.009 31 T CB 1.349 70.234 68.868 0.028 0.000 0.955 31 T HN 0.368 nan 8.240 nan 0.000 0.452 32 I N 2.289 122.865 120.570 0.010 0.000 2.439 32 I HA 0.624 4.794 4.170 0.001 0.000 0.285 32 I C 0.415 176.533 176.117 0.002 0.000 1.021 32 I CA -0.491 60.812 61.300 0.005 0.000 1.091 32 I CB 1.323 39.315 38.000 -0.013 0.000 1.242 32 I HN 1.220 nan 8.210 nan 0.000 0.439 33 G N 3.590 112.398 108.800 0.014 0.000 3.438 33 G HA2 -0.045 3.916 3.960 0.001 0.000 0.684 33 G HA3 -0.045 3.916 3.960 0.001 0.000 0.684 33 G C 0.526 175.449 174.900 0.039 0.000 1.192 33 G CA -0.437 44.674 45.100 0.020 0.000 1.013 33 G HN 0.934 nan 8.290 nan 0.000 0.530 34 G N 1.710 110.539 108.800 0.049 0.000 2.469 34 G HA2 -0.176 3.784 3.960 0.001 0.000 0.220 34 G HA3 -0.176 3.784 3.960 0.001 0.000 0.220 34 G C 1.552 176.479 174.900 0.045 0.000 1.136 34 G CA 2.027 47.156 45.100 0.049 0.000 0.759 34 G HN 1.091 nan 8.290 nan 0.000 0.562 35 D N 0.840 121.266 120.400 0.044 0.000 2.117 35 D HA -0.112 4.528 4.640 0.001 0.000 0.198 35 D C 2.532 178.851 176.300 0.031 0.000 0.982 35 D CA 1.246 55.269 54.000 0.038 0.000 0.828 35 D CB -0.942 39.887 40.800 0.047 0.000 0.967 35 D HN 0.267 nan 8.370 nan 0.000 0.464 36 V N 1.085 121.015 119.914 0.028 0.000 2.295 36 V HA -0.229 3.891 4.120 0.001 0.000 0.246 36 V C 2.756 178.878 176.094 0.048 0.000 1.049 36 V CA 2.232 64.545 62.300 0.022 0.000 1.024 36 V CB -1.090 30.739 31.823 0.011 0.000 0.648 36 V HN 0.278 nan 8.190 nan 0.000 0.447 37 T N -0.447 114.152 114.554 0.074 0.000 2.684 37 T HA -0.261 4.090 4.350 0.001 0.000 0.267 37 T C 1.904 176.731 174.700 0.212 0.000 1.036 37 T CA 1.926 64.112 62.100 0.144 0.000 1.148 37 T CB -0.259 68.700 68.868 0.151 0.000 0.863 37 T HN 0.660 nan 8.240 nan 0.000 0.436 38 E N 0.377 120.652 120.200 0.125 0.000 2.110 38 E HA -0.112 4.238 4.350 0.001 0.000 0.193 38 E C 2.105 178.772 176.600 0.112 0.000 0.988 38 E CA 0.946 57.407 56.400 0.102 0.000 0.804 38 E CB -0.191 29.535 29.700 0.042 0.000 0.745 38 E HN 0.513 nan 8.360 nan 0.000 0.458 39 I N 0.669 121.283 120.570 0.074 0.000 2.286 39 I HA -0.185 3.986 4.170 0.001 0.000 0.245 39 I C 2.601 178.747 176.117 0.050 0.000 1.104 39 I CA 0.771 62.097 61.300 0.044 0.000 1.397 39 I CB -0.342 37.661 38.000 0.005 0.000 1.072 39 I HN 0.165 nan 8.210 nan 0.000 0.417 40 A N 0.507 123.356 122.820 0.048 0.000 1.865 40 A HA -0.276 4.045 4.320 0.001 0.000 0.217 40 A C 2.203 179.785 177.584 -0.003 0.000 1.191 40 A CA 1.704 53.741 52.037 -0.000 0.000 0.623 40 A CB -1.215 17.764 19.000 -0.036 0.000 0.826 40 A HN 0.397 nan 8.150 nan 0.000 0.444 41 Y N -0.225 120.075 120.300 0.000 0.000 2.207 41 Y HA -0.158 4.393 4.550 0.001 0.000 0.287 41 Y C 2.844 178.747 175.900 0.005 0.000 1.156 41 Y CA 1.344 59.446 58.100 0.004 0.000 1.182 41 Y CB -0.246 38.217 38.460 0.005 0.000 0.979 41 Y HN 0.349 nan 8.280 nan 0.000 0.521 42 A N -0.692 122.226 122.820 0.163 0.000 2.119 42 A HA -0.035 4.286 4.320 0.001 0.000 0.217 42 A C 1.735 179.353 177.584 0.057 0.000 1.153 42 A CA 0.906 53.001 52.037 0.096 0.000 0.692 42 A CB -0.725 18.319 19.000 0.073 0.000 0.799 42 A HN 0.475 nan 8.150 nan 0.000 0.458 43 L N -0.857 120.388 121.223 0.038 0.000 2.653 43 L HA 0.242 4.583 4.340 0.001 0.000 0.232 43 L C 1.378 178.251 176.870 0.004 0.000 1.169 43 L CA 0.385 55.234 54.840 0.015 0.000 0.951 43 L CB -0.245 41.813 42.059 -0.000 0.000 1.181 43 L HN 0.520 nan 8.230 nan 0.000 0.460 44 G N 0.513 109.320 108.800 0.011 0.000 2.176 44 G HA2 -0.302 3.659 3.960 0.001 0.000 0.252 44 G HA3 -0.302 3.659 3.960 0.001 0.000 0.252 44 G C 0.619 175.495 174.900 -0.042 0.000 1.024 44 G CA 0.313 45.413 45.100 0.001 0.000 0.755 44 G HN 0.485 nan 8.290 nan 0.000 0.507 45 A N -0.269 122.493 122.820 -0.098 0.000 2.387 45 A HA 0.643 4.964 4.320 0.001 0.000 0.234 45 A C 2.366 179.786 177.584 -0.273 0.000 1.253 45 A CA 1.237 53.187 52.037 -0.146 0.000 0.894 45 A CB -0.250 18.670 19.000 -0.132 0.000 0.963 45 A HN 1.560 nan 8.150 nan 0.000 0.508 46 G N 0.842 109.435 108.800 -0.346 0.000 2.547 46 G HA2 -0.348 3.612 3.960 0.001 0.000 0.221 46 G HA3 -0.348 3.612 3.960 0.001 0.000 0.221 46 G C 1.016 175.763 174.900 -0.255 0.000 1.140 46 G CA 1.435 46.217 45.100 -0.530 0.000 0.760 46 G HN 0.457 nan 8.290 nan 0.000 0.583 47 D N 0.477 120.806 120.400 -0.118 0.000 2.218 47 D HA -0.019 4.622 4.640 0.001 0.000 0.204 47 D C 2.254 178.514 176.300 -0.067 0.000 0.976 47 D CA 0.982 54.947 54.000 -0.058 0.000 0.853 47 D CB -0.067 40.714 40.800 -0.031 0.000 0.939 47 D HN 0.398 nan 8.370 nan 0.000 0.481 48 E N -0.481 119.660 120.200 -0.099 0.000 2.472 48 E HA 0.196 4.546 4.350 0.001 0.000 0.196 48 E C 0.334 176.884 176.600 -0.083 0.000 1.033 48 E CA -0.115 56.240 56.400 -0.075 0.000 0.886 48 E CB 0.541 30.203 29.700 -0.063 0.000 0.944 48 E HN 0.265 nan 8.360 nan 0.000 0.492 49 I N 1.803 122.292 120.570 -0.134 0.000 2.452 49 I HA -0.018 4.153 4.170 0.001 0.000 0.287 49 I C 1.203 177.298 176.117 -0.037 0.000 1.079 49 I CA -0.214 61.022 61.300 -0.106 0.000 1.387 49 I CB 1.107 38.994 38.000 -0.188 0.000 1.404 49 I HN -0.046 nan 8.210 nan 0.000 0.522 50 V N 2.933 122.839 119.914 -0.013 0.000 3.565 50 V HA 0.582 4.703 4.120 0.001 0.000 0.260 50 V C 0.676 176.783 176.094 0.021 0.000 1.231 50 V CA 0.559 62.862 62.300 0.006 0.000 1.100 50 V CB -0.098 31.726 31.823 0.001 0.000 0.807 50 V HN 0.775 nan 8.190 nan 0.000 0.454 51 A N 0.872 123.707 122.820 0.025 0.000 2.557 51 A HA 0.986 5.307 4.320 0.001 0.000 0.292 51 A C -0.852 176.760 177.584 0.046 0.000 1.139 51 A CA -0.498 51.560 52.037 0.036 0.000 0.665 51 A CB 1.700 20.716 19.000 0.026 0.000 1.285 51 A HN 0.780 nan 8.150 nan 0.000 0.433 52 R N -0.235 120.295 120.500 0.050 0.000 2.752 52 R HA 0.573 4.914 4.340 0.001 0.000 0.277 52 R C -1.572 174.759 176.300 0.052 0.000 1.024 52 R CA -0.224 55.909 56.100 0.056 0.000 0.866 52 R CB 0.150 30.500 30.300 0.084 0.000 1.278 52 R HN 0.788 nan 8.270 nan 0.000 0.473 53 D N -0.343 120.090 120.400 0.054 0.000 2.387 53 D HA 0.239 4.880 4.640 0.001 0.000 0.255 53 D C -0.108 176.243 176.300 0.086 0.000 1.081 53 D CA -0.595 53.443 54.000 0.064 0.000 0.994 53 D CB 1.517 42.346 40.800 0.048 0.000 1.127 53 D HN 0.407 nan 8.370 nan 0.000 0.513 54 S N -0.516 115.258 115.700 0.124 0.000 2.400 54 S HA -0.189 4.282 4.470 0.001 0.000 0.232 54 S C 1.876 176.546 174.600 0.117 0.000 1.025 54 S CA 2.002 60.276 58.200 0.123 0.000 0.993 54 S CB -0.622 62.673 63.200 0.159 0.000 0.808 54 S HN 0.811 nan 8.310 nan 0.000 0.478 55 T N -0.704 113.944 114.554 0.157 0.000 3.160 55 T HA 0.134 4.484 4.350 0.001 0.000 0.257 55 T C 0.534 175.279 174.700 0.075 0.000 1.147 55 T CA 0.097 62.274 62.100 0.128 0.000 1.064 55 T CB -0.132 68.830 68.868 0.157 0.000 0.949 55 T HN 0.070 nan 8.240 nan 0.000 0.526 56 S N 1.802 117.541 115.700 0.066 0.000 2.404 56 S HA 0.452 4.922 4.470 0.001 0.000 0.309 56 S C 0.108 174.724 174.600 0.027 0.000 1.076 56 S CA -0.611 57.618 58.200 0.049 0.000 1.095 56 S CB 1.339 64.577 63.200 0.064 0.000 0.972 56 S HN 0.332 nan 8.310 nan 0.000 0.484 57 Q N 1.664 121.466 119.800 0.004 0.000 2.064 57 Q HA 0.263 4.604 4.340 0.001 0.000 0.213 57 Q C -0.791 175.177 176.000 -0.055 0.000 0.779 57 Q CA 0.165 55.956 55.803 -0.019 0.000 1.032 57 Q CB 0.647 29.380 28.738 -0.009 0.000 1.203 57 Q HN 0.463 nan 8.270 nan 0.000 0.457 58 Q N 0.177 119.934 119.800 -0.072 0.000 2.305 58 Q HA 0.471 4.812 4.340 0.001 0.000 0.271 58 Q C -2.605 173.271 176.000 -0.207 0.000 1.046 58 Q CA -1.919 53.815 55.803 -0.115 0.000 0.798 58 Q CB 2.098 30.799 28.738 -0.061 0.000 1.286 58 Q HN 0.031 nan 8.270 nan 0.000 0.435 59 P HA 0.200 nan 4.420 nan 0.000 0.279 59 P C 0.411 177.548 177.300 -0.270 0.000 1.282 59 P CA -0.226 62.705 63.100 -0.282 0.000 0.788 59 P CB 0.893 32.412 31.700 -0.302 0.000 1.139 60 Q N -0.144 119.556 119.800 -0.168 0.000 2.181 60 Q HA -0.201 4.140 4.340 0.001 0.000 0.205 60 Q C 2.065 177.990 176.000 -0.124 0.000 0.980 60 Q CA 2.023 57.757 55.803 -0.116 0.000 0.862 60 Q CB -0.804 27.892 28.738 -0.070 0.000 0.905 60 Q HN 0.510 nan 8.270 nan 0.000 0.429 61 A N 1.064 123.783 122.820 -0.169 0.000 1.958 61 A HA -0.245 4.075 4.320 0.001 0.000 0.221 61 A C 2.255 179.791 177.584 -0.080 0.000 1.178 61 A CA 1.780 53.752 52.037 -0.108 0.000 0.642 61 A CB -0.821 18.130 19.000 -0.083 0.000 0.816 61 A HN 0.441 nan 8.150 nan 0.000 0.453 62 A N -1.016 121.665 122.820 -0.232 0.000 2.066 62 A HA -0.123 4.197 4.320 0.001 0.000 0.218 62 A C 1.988 179.569 177.584 -0.004 0.000 1.157 62 A CA 1.329 53.330 52.037 -0.060 0.000 0.670 62 A CB -0.436 18.481 19.000 -0.139 0.000 0.804 62 A HN 0.682 nan 8.150 nan 0.000 0.453 63 Q N -0.401 119.376 119.800 -0.038 0.000 2.364 63 Q HA -0.082 4.259 4.340 0.001 0.000 0.207 63 Q C 1.428 177.431 176.000 0.005 0.000 0.970 63 Q CA 1.194 56.989 55.803 -0.014 0.000 0.888 63 Q CB -0.089 28.634 28.738 -0.026 0.000 0.951 63 Q HN 0.620 nan 8.270 nan 0.000 0.469 64 K N -0.126 120.281 120.400 0.012 0.000 2.379 64 K HA 0.130 4.451 4.320 0.001 0.000 0.194 64 K C 0.292 176.913 176.600 0.035 0.000 1.031 64 K CA -0.014 56.286 56.287 0.021 0.000 1.037 64 K CB 0.393 32.906 32.500 0.021 0.000 0.824 64 K HN 0.111 nan 8.250 nan 0.000 0.516 65 L N 2.165 123.419 121.223 0.051 0.000 2.453 65 L HA 0.185 4.526 4.340 0.001 0.000 0.261 65 L C -2.124 174.772 176.870 0.043 0.000 1.179 65 L CA -2.232 52.642 54.840 0.057 0.000 0.813 65 L CB -0.045 42.066 42.059 0.087 0.000 1.110 65 L HN -0.187 nan 8.230 nan 0.000 0.466 66 P HA -0.028 nan 4.420 nan 0.000 0.267 66 P C -1.127 176.194 177.300 0.036 0.000 1.200 66 P CA -0.014 63.105 63.100 0.031 0.000 0.772 66 P CB 0.403 32.119 31.700 0.027 0.000 0.855 67 D N 1.525 121.945 120.400 0.033 0.000 2.349 67 D HA 0.099 4.740 4.640 0.001 0.000 0.232 67 D C 0.804 177.127 176.300 0.038 0.000 1.071 67 D CA -0.592 53.432 54.000 0.039 0.000 0.832 67 D CB 0.924 41.747 40.800 0.038 0.000 1.086 67 D HN 0.083 nan 8.370 nan 0.000 0.504 68 V N 1.973 121.911 119.914 0.040 0.000 3.461 68 V HA 0.520 4.641 4.120 0.001 0.000 0.267 68 V C 1.045 177.164 176.094 0.042 0.000 1.186 68 V CA 0.773 63.093 62.300 0.034 0.000 1.154 68 V CB -1.010 30.828 31.823 0.026 0.000 0.802 68 V HN 0.763 nan 8.190 nan 0.000 0.474 69 G N -0.584 108.253 108.800 0.060 0.000 2.343 69 G HA2 0.012 3.972 3.960 0.001 0.000 0.465 69 G HA3 0.012 3.972 3.960 0.001 0.000 0.465 69 G C -1.297 173.688 174.900 0.141 0.000 1.282 69 G CA -0.295 44.858 45.100 0.088 0.000 0.996 69 G HN 0.704 nan 8.290 nan 0.000 0.521 70 Y N 1.293 121.600 120.300 0.012 0.000 2.313 70 Y HA 0.560 5.110 4.550 0.001 0.000 0.332 70 Y C 1.980 177.888 175.900 0.013 0.000 1.071 70 Y CA 0.057 58.165 58.100 0.014 0.000 1.169 70 Y CB 1.264 39.732 38.460 0.014 0.000 1.192 70 Y HN 0.840 nan 8.280 nan 0.000 0.487 71 M N 4.620 124.006 119.600 -0.358 0.000 2.192 71 M HA -0.284 4.196 4.480 0.001 0.000 0.256 71 M C 0.950 176.946 176.300 -0.506 0.000 1.076 71 M CA 2.113 57.183 55.300 -0.384 0.000 1.075 71 M CB 0.020 32.447 32.600 -0.289 0.000 1.368 71 M HN 0.825 nan 8.290 nan 0.000 0.406 72 R N -0.741 119.162 120.500 -0.996 0.000 2.300 72 R HA 0.059 4.400 4.340 0.001 0.000 0.199 72 R C 0.622 176.791 176.300 -0.220 0.000 0.920 72 R CA 1.125 56.904 56.100 -0.536 0.000 1.046 72 R CB 0.252 30.271 30.300 -0.468 0.000 0.984 72 R HN 0.505 nan 8.270 nan 0.000 0.493 73 T N -2.128 112.334 114.554 -0.152 0.000 3.741 73 T HA 0.347 4.698 4.350 0.001 0.000 0.242 73 T C 0.061 174.768 174.700 0.010 0.000 1.042 73 T CA -0.529 61.578 62.100 0.012 0.000 1.278 73 T CB -0.160 68.788 68.868 0.134 0.000 0.994 73 T HN -0.104 nan 8.240 nan 0.000 0.594 74 L N 2.528 123.731 121.223 -0.033 0.000 2.467 74 L HA 0.420 4.761 4.340 0.001 0.000 0.270 74 L C 0.610 177.480 176.870 0.001 0.000 1.205 74 L CA -0.395 54.436 54.840 -0.014 0.000 0.828 74 L CB 0.209 42.249 42.059 -0.031 0.000 1.101 74 L HN 0.689 nan 8.230 nan 0.000 0.479 75 N N 0.504 119.209 118.700 0.008 0.000 2.238 75 N HA 0.522 5.262 4.740 0.001 0.000 0.302 75 N C 0.165 175.677 175.510 0.005 0.000 1.072 75 N CA -0.328 52.727 53.050 0.008 0.000 0.792 75 N CB 1.925 40.420 38.487 0.013 0.000 1.425 75 N HN 0.556 nan 8.380 nan 0.000 0.478 76 A N 1.472 124.294 122.820 0.002 0.000 1.877 76 A HA -0.221 4.099 4.320 0.001 0.000 0.216 76 A C 1.910 179.496 177.584 0.003 0.000 1.186 76 A CA 1.685 53.723 52.037 0.001 0.000 0.620 76 A CB -1.016 17.983 19.000 -0.000 0.000 0.822 76 A HN 0.939 nan 8.150 nan 0.000 0.443 77 E N -0.620 119.583 120.200 0.005 0.000 2.070 77 E HA -0.173 4.177 4.350 0.001 0.000 0.197 77 E C 2.059 178.663 176.600 0.008 0.000 1.004 77 E CA 1.185 57.589 56.400 0.006 0.000 0.805 77 E CB -0.462 29.242 29.700 0.006 0.000 0.744 77 E HN 0.531 nan 8.360 nan 0.000 0.451 78 G N 0.693 109.499 108.800 0.010 0.000 2.450 78 G HA2 -0.225 3.736 3.960 0.001 0.000 0.220 78 G HA3 -0.225 3.736 3.960 0.001 0.000 0.220 78 G C 1.526 176.433 174.900 0.012 0.000 1.130 78 G CA 0.848 45.956 45.100 0.013 0.000 0.760 78 G HN 0.256 nan 8.290 nan 0.000 0.557 79 I N -0.100 120.476 120.570 0.009 0.000 2.400 79 I HA 0.048 4.219 4.170 0.001 0.000 0.248 79 I C 2.502 178.622 176.117 0.005 0.000 1.109 79 I CA 0.367 61.671 61.300 0.007 0.000 1.425 79 I CB -0.071 37.931 38.000 0.003 0.000 1.094 79 I HN 0.070 nan 8.210 nan 0.000 0.425 80 L N 0.603 121.828 121.223 0.004 0.000 2.275 80 L HA -0.126 4.215 4.340 0.001 0.000 0.215 80 L C 2.682 179.555 176.870 0.004 0.000 1.119 80 L CA 0.812 55.654 54.840 0.003 0.000 0.790 80 L CB -0.572 41.488 42.059 0.002 0.000 0.919 80 L HN 0.238 nan 8.230 nan 0.000 0.443 81 A N -0.478 122.346 122.820 0.005 0.000 2.067 81 A HA -0.151 4.170 4.320 0.001 0.000 0.219 81 A C 2.090 179.677 177.584 0.006 0.000 1.158 81 A CA 1.099 53.139 52.037 0.006 0.000 0.661 81 A CB -0.217 18.788 19.000 0.008 0.000 0.801 81 A HN 0.283 nan 8.150 nan 0.000 0.452 82 M N -0.553 119.051 119.600 0.007 0.000 2.618 82 M HA 0.084 4.565 4.480 0.001 0.000 0.240 82 M C 0.041 176.343 176.300 0.004 0.000 1.123 82 M CA 0.350 55.654 55.300 0.007 0.000 1.060 82 M CB -1.110 31.495 32.600 0.008 0.000 1.535 82 M HN 0.367 nan 8.290 nan 0.000 0.507 83 K N 0.788 121.189 120.400 0.003 0.000 3.689 83 K HA -0.152 4.168 4.320 0.001 0.000 0.276 83 K C -2.442 174.158 176.600 -0.000 0.000 0.932 83 K CA -0.021 56.267 56.287 0.001 0.000 0.758 83 K CB -1.511 30.990 32.500 0.001 0.000 1.500 83 K HN 0.289 nan 8.250 nan 0.000 0.448 84 P HA 0.024 nan 4.420 nan 0.000 0.276 84 P C 0.711 178.009 177.300 -0.004 0.000 1.252 84 P CA -0.068 63.030 63.100 -0.003 0.000 0.802 84 P CB 1.057 32.755 31.700 -0.004 0.000 1.035 85 T N -2.744 111.807 114.554 -0.005 0.000 3.000 85 T HA 0.286 4.636 4.350 0.001 0.000 0.248 85 T C 0.778 175.476 174.700 -0.004 0.000 1.034 85 T CA 0.136 62.234 62.100 -0.003 0.000 1.060 85 T CB 0.075 68.943 68.868 -0.001 0.000 0.983 85 T HN 0.387 nan 8.240 nan 0.000 0.482 86 M N 1.541 121.137 119.600 -0.007 0.000 2.327 86 M HA 0.649 5.129 4.480 0.001 0.000 0.298 86 M C -2.272 174.020 176.300 -0.014 0.000 1.065 86 M CA -1.373 53.921 55.300 -0.011 0.000 0.916 86 M CB 2.458 35.050 32.600 -0.013 0.000 1.630 86 M HN 0.157 nan 8.290 nan 0.000 0.442 87 L N 6.419 127.633 121.223 -0.015 0.000 2.294 87 L HA 0.556 4.897 4.340 0.001 0.000 0.283 87 L C -1.818 175.040 176.870 -0.020 0.000 1.015 87 L CA -0.186 54.645 54.840 -0.015 0.000 0.831 87 L CB 1.254 43.305 42.059 -0.013 0.000 1.217 87 L HN 0.725 nan 8.230 nan 0.000 0.420 88 L N 6.526 127.737 121.223 -0.020 0.000 2.255 88 L HA 0.571 4.912 4.340 0.001 0.000 0.289 88 L C -0.814 176.045 176.870 -0.018 0.000 1.046 88 L CA -0.711 54.115 54.840 -0.023 0.000 0.816 88 L CB 1.209 43.253 42.059 -0.025 0.000 1.197 88 L HN 0.360 nan 8.230 nan 0.000 0.427 89 V N 1.030 120.931 119.914 -0.022 0.000 2.531 89 V HA 0.338 4.459 4.120 0.001 0.000 0.301 89 V C 0.289 176.368 176.094 -0.026 0.000 1.034 89 V CA -0.762 61.524 62.300 -0.023 0.000 0.865 89 V CB 1.548 33.355 31.823 -0.027 0.000 0.995 89 V HN 0.747 nan 8.190 nan 0.000 0.424 90 S N 2.312 117.997 115.700 -0.025 0.000 2.563 90 S HA 0.048 4.519 4.470 0.001 0.000 0.284 90 S C 1.100 175.679 174.600 -0.035 0.000 1.331 90 S CA 0.086 58.270 58.200 -0.027 0.000 1.047 90 S CB 0.569 63.755 63.200 -0.023 0.000 0.859 90 S HN 0.855 nan 8.310 nan 0.000 0.514 91 E N 2.714 122.893 120.200 -0.035 0.000 2.333 91 E HA -0.082 4.268 4.350 0.001 0.000 0.198 91 E C 1.358 177.935 176.600 -0.039 0.000 1.007 91 E CA 0.715 57.093 56.400 -0.036 0.000 0.845 91 E CB -0.185 29.493 29.700 -0.036 0.000 0.766 91 E HN 0.667 nan 8.360 nan 0.000 0.507 92 L N 0.683 121.881 121.223 -0.041 0.000 2.551 92 L HA 0.031 4.372 4.340 0.001 0.000 0.228 92 L C 1.068 177.895 176.870 -0.071 0.000 1.153 92 L CA -0.476 54.336 54.840 -0.046 0.000 0.851 92 L CB -0.269 41.769 42.059 -0.035 0.000 0.959 92 L HN -0.005 nan 8.230 nan 0.000 0.451 93 A N 0.283 123.059 122.820 -0.073 0.000 2.425 93 A HA 0.445 4.766 4.320 0.001 0.000 0.249 93 A C -0.016 177.521 177.584 -0.079 0.000 1.084 93 A CA 0.036 52.016 52.037 -0.094 0.000 0.781 93 A CB 0.435 19.390 19.000 -0.075 0.000 1.019 93 A HN 0.213 nan 8.150 nan 0.000 0.490 94 Q N 0.877 120.620 119.800 -0.094 0.000 2.418 94 Q HA 0.487 4.828 4.340 0.001 0.000 0.282 94 Q C -2.923 173.043 176.000 -0.057 0.000 1.044 94 Q CA -1.708 54.057 55.803 -0.064 0.000 0.813 94 Q CB 2.400 31.104 28.738 -0.056 0.000 1.428 94 Q HN 0.577 nan 8.270 nan 0.000 0.402 95 P HA 0.091 nan 4.420 nan 0.000 0.284 95 P C 0.476 177.763 177.300 -0.022 0.000 1.253 95 P CA -0.081 63.005 63.100 -0.022 0.000 0.800 95 P CB 1.011 32.704 31.700 -0.012 0.000 0.961 96 S N 3.330 119.018 115.700 -0.020 0.000 2.383 96 S HA -0.163 4.307 4.470 0.001 0.000 0.229 96 S C 1.940 176.531 174.600 -0.016 0.000 1.030 96 S CA 1.021 59.209 58.200 -0.020 0.000 1.002 96 S CB -1.317 61.873 63.200 -0.017 0.000 0.829 96 S HN 0.410 nan 8.310 nan 0.000 0.467 97 L N 1.091 122.307 121.223 -0.012 0.000 2.261 97 L HA -0.043 4.297 4.340 0.001 0.000 0.216 97 L C 2.493 179.357 176.870 -0.009 0.000 1.114 97 L CA 0.667 55.501 54.840 -0.009 0.000 0.777 97 L CB -0.828 41.227 42.059 -0.006 0.000 0.910 97 L HN 0.265 nan 8.230 nan 0.000 0.440 98 V N 0.336 120.243 119.914 -0.011 0.000 2.427 98 V HA -0.252 3.869 4.120 0.001 0.000 0.248 98 V C 2.392 178.479 176.094 -0.012 0.000 1.051 98 V CA 1.423 63.717 62.300 -0.010 0.000 1.048 98 V CB -0.198 31.617 31.823 -0.012 0.000 0.666 98 V HN 0.375 nan 8.190 nan 0.000 0.456 99 L N -0.781 120.433 121.223 -0.015 0.000 2.056 99 L HA -0.136 4.205 4.340 0.001 0.000 0.207 99 L C 2.595 179.458 176.870 -0.012 0.000 1.078 99 L CA 1.812 56.644 54.840 -0.015 0.000 0.749 99 L CB -1.298 40.750 42.059 -0.019 0.000 0.901 99 L HN 0.306 nan 8.230 nan 0.000 0.433 100 T N -0.710 113.838 114.554 -0.011 0.000 2.652 100 T HA -0.311 4.040 4.350 0.001 0.000 0.267 100 T C 1.874 176.570 174.700 -0.007 0.000 1.039 100 T CA 1.781 63.876 62.100 -0.009 0.000 1.153 100 T CB -0.233 68.630 68.868 -0.008 0.000 0.863 100 T HN 0.352 nan 8.240 nan 0.000 0.428 101 Q N 0.197 119.993 119.800 -0.007 0.000 2.084 101 Q HA -0.085 4.255 4.340 0.001 0.000 0.202 101 Q C 2.300 178.297 176.000 -0.005 0.000 0.978 101 Q CA 1.397 57.197 55.803 -0.005 0.000 0.844 101 Q CB -0.296 28.440 28.738 -0.004 0.000 0.898 101 Q HN 0.542 nan 8.270 nan 0.000 0.426 102 I N 0.458 121.024 120.570 -0.006 0.000 2.315 102 I HA -0.229 3.942 4.170 0.001 0.000 0.248 102 I C 2.350 178.464 176.117 -0.006 0.000 1.117 102 I CA 0.894 62.191 61.300 -0.006 0.000 1.404 102 I CB -0.277 37.719 38.000 -0.007 0.000 1.071 102 I HN 0.267 nan 8.210 nan 0.000 0.419 103 A N -0.171 122.645 122.820 -0.007 0.000 1.929 103 A HA -0.153 4.168 4.320 0.001 0.000 0.216 103 A C 2.452 180.033 177.584 -0.005 0.000 1.176 103 A CA 1.823 53.856 52.037 -0.007 0.000 0.628 103 A CB -0.618 18.378 19.000 -0.008 0.000 0.816 103 A HN 0.352 nan 8.150 nan 0.000 0.444 104 S N 0.439 116.136 115.700 -0.005 0.000 2.399 104 S HA -0.149 4.322 4.470 0.001 0.000 0.231 104 S C 2.190 176.788 174.600 -0.003 0.000 1.022 104 S CA 1.574 59.772 58.200 -0.003 0.000 0.983 104 S CB -0.376 62.822 63.200 -0.003 0.000 0.803 104 S HN 0.882 nan 8.310 nan 0.000 0.480 105 S N 0.604 116.302 115.700 -0.003 0.000 2.555 105 S HA 0.224 4.695 4.470 0.001 0.000 0.230 105 S C 1.400 175.998 174.600 -0.002 0.000 0.978 105 S CA 0.936 59.135 58.200 -0.002 0.000 0.934 105 S CB -0.218 62.981 63.200 -0.002 0.000 0.766 105 S HN 0.823 nan 8.310 nan 0.000 0.533 106 G N 0.052 108.851 108.800 -0.002 0.000 2.138 106 G HA2 -0.169 3.792 3.960 0.001 0.000 0.193 106 G HA3 -0.169 3.792 3.960 0.001 0.000 0.193 106 G C 0.029 174.928 174.900 -0.002 0.000 0.998 106 G CA -0.041 45.058 45.100 -0.002 0.000 0.668 106 G HN 1.547 nan 8.290 nan 0.000 0.516 107 V N -0.716 119.197 119.914 -0.003 0.000 2.617 107 V HA 0.800 4.920 4.120 0.001 0.000 0.298 107 V C 0.431 176.522 176.094 -0.004 0.000 1.048 107 V CA -0.758 61.540 62.300 -0.003 0.000 0.964 107 V CB 1.760 33.580 31.823 -0.004 0.000 1.004 107 V HN 0.369 nan 8.190 nan 0.000 0.466 108 N N 4.407 123.105 118.700 -0.004 0.000 2.406 108 N HA 0.182 4.923 4.740 0.001 0.000 0.265 108 N C -0.735 174.768 175.510 -0.011 0.000 1.203 108 N CA 0.080 53.127 53.050 -0.006 0.000 0.945 108 N CB 0.389 38.875 38.487 -0.002 0.000 1.165 108 N HN 0.651 nan 8.380 nan 0.000 0.485 109 V N 4.538 124.444 119.914 -0.013 0.000 2.333 109 V HA 0.299 4.419 4.120 0.001 0.000 0.274 109 V C -0.079 176.003 176.094 -0.022 0.000 1.028 109 V CA -0.744 61.546 62.300 -0.017 0.000 0.851 109 V CB 1.163 32.977 31.823 -0.015 0.000 1.000 109 V HN 0.336 nan 8.190 nan 0.000 0.456 110 V N 4.094 123.992 119.914 -0.026 0.000 2.409 110 V HA 0.381 4.502 4.120 0.001 0.000 0.291 110 V C 0.401 176.476 176.094 -0.032 0.000 1.020 110 V CA -0.340 61.940 62.300 -0.033 0.000 0.848 110 V CB 1.991 33.789 31.823 -0.043 0.000 0.990 110 V HN 0.842 nan 8.190 nan 0.000 0.430 111 T N 4.633 119.168 114.554 -0.032 0.000 2.856 111 T HA 0.537 4.888 4.350 0.001 0.000 0.292 111 T C -0.288 174.392 174.700 -0.034 0.000 0.980 111 T CA -0.116 61.965 62.100 -0.031 0.000 1.091 111 T CB 1.232 70.083 68.868 -0.029 0.000 0.936 111 T HN 0.400 nan 8.240 nan 0.000 0.503 112 V N 7.115 127.009 119.914 -0.033 0.000 2.448 112 V HA 0.358 4.479 4.120 0.001 0.000 0.295 112 V C -2.261 173.812 176.094 -0.036 0.000 1.025 112 V CA -2.386 59.893 62.300 -0.035 0.000 0.859 112 V CB 1.546 33.350 31.823 -0.031 0.000 0.988 112 V HN 0.709 nan 8.190 nan 0.000 0.431 113 P HA 0.081 nan 4.420 nan 0.000 0.264 113 P C 0.720 177.991 177.300 -0.048 0.000 1.183 113 P CA 0.480 63.553 63.100 -0.045 0.000 0.763 113 P CB 0.584 32.255 31.700 -0.049 0.000 0.807 114 G N 2.110 110.878 108.800 -0.054 0.000 3.690 114 G HA2 0.004 3.965 3.960 0.001 0.000 0.283 114 G HA3 0.004 3.965 3.960 0.001 0.000 0.283 114 G C -0.075 174.768 174.900 -0.096 0.000 1.057 114 G CA -0.187 44.878 45.100 -0.058 0.000 0.821 114 G HN 0.381 nan 8.290 nan 0.000 0.526 115 Q N 1.427 121.155 119.800 -0.119 0.000 2.300 115 Q HA 0.101 4.441 4.340 0.001 0.000 0.280 115 Q C 0.342 176.137 176.000 -0.341 0.000 1.033 115 Q CA 0.212 55.907 55.803 -0.181 0.000 0.903 115 Q CB 0.312 28.961 28.738 -0.150 0.000 1.195 115 Q HN 0.268 nan 8.270 nan 0.000 0.386 116 T N -0.314 113.951 114.554 -0.482 0.000 3.688 116 T HA 0.381 4.731 4.350 0.001 0.000 0.307 116 T C -0.099 173.842 174.700 -1.264 0.000 1.382 116 T CA -0.472 60.959 62.100 -1.115 0.000 1.136 116 T CB 0.010 68.452 68.868 -0.710 0.000 1.207 116 T HN 0.367 nan 8.240 nan 0.000 0.854 117 T N 3.173 117.109 114.554 -1.031 0.000 2.956 117 T HA 0.466 4.817 4.350 0.001 0.000 0.312 117 T C -2.188 172.546 174.700 0.056 0.000 1.151 117 T CA -1.402 60.494 62.100 -0.340 0.000 1.024 117 T CB 2.213 70.977 68.868 -0.173 0.000 1.140 117 T HN -0.023 nan 8.240 nan 0.000 0.473 118 P HA -0.011 nan 4.420 nan 0.000 0.218 118 P C 0.784 178.265 177.300 0.300 0.000 1.149 118 P CA 0.952 64.288 63.100 0.394 0.000 0.817 118 P CB 0.254 32.121 31.700 0.278 0.000 0.785 119 E N -0.737 119.560 120.200 0.163 0.000 2.274 119 E HA -0.086 4.264 4.350 0.001 0.000 0.194 119 E C 2.054 178.686 176.600 0.052 0.000 0.996 119 E CA 0.873 57.341 56.400 0.114 0.000 0.840 119 E CB -0.827 28.909 29.700 0.060 0.000 0.772 119 E HN 0.122 nan 8.360 nan 0.000 0.491 120 S N 0.038 115.749 115.700 0.019 0.000 2.423 120 S HA -0.103 4.368 4.470 0.001 0.000 0.231 120 S C 1.916 176.481 174.600 -0.058 0.000 1.014 120 S CA 0.655 58.833 58.200 -0.037 0.000 0.965 120 S CB -0.114 63.031 63.200 -0.091 0.000 0.785 120 S HN 0.139 nan 8.310 nan 0.000 0.495 121 V N 2.117 121.984 119.914 -0.079 0.000 2.343 121 V HA -0.137 3.983 4.120 0.001 0.000 0.247 121 V C 2.883 178.799 176.094 -0.295 0.000 1.051 121 V CA 1.712 63.858 62.300 -0.256 0.000 1.036 121 V CB -1.394 30.057 31.823 -0.621 0.000 0.654 121 V HN 0.600 nan 8.190 nan 0.000 0.451 122 A N -0.381 122.300 122.820 -0.231 0.000 1.972 122 A HA -0.209 4.112 4.320 0.001 0.000 0.219 122 A C 2.229 179.766 177.584 -0.079 0.000 1.169 122 A CA 1.945 53.907 52.037 -0.124 0.000 0.635 122 A CB -0.422 18.569 19.000 -0.016 0.000 0.810 122 A HN 0.424 nan 8.150 nan 0.000 0.446 123 M N -0.331 119.230 119.600 -0.066 0.000 2.175 123 M HA -0.108 4.373 4.480 0.001 0.000 0.264 123 M C 1.925 178.189 176.300 -0.061 0.000 1.063 123 M CA 1.548 56.817 55.300 -0.052 0.000 1.119 123 M CB -1.074 31.499 32.600 -0.045 0.000 1.377 123 M HN 0.420 nan 8.290 nan 0.000 0.415 124 K N 0.543 120.898 120.400 -0.076 0.000 2.026 124 K HA -0.065 4.256 4.320 0.001 0.000 0.208 124 K C 1.951 178.510 176.600 -0.068 0.000 1.048 124 K CA 1.216 57.462 56.287 -0.068 0.000 0.929 124 K CB -0.290 32.168 32.500 -0.070 0.000 0.713 124 K HN 0.274 nan 8.250 nan 0.000 0.439 125 I N 1.473 121.990 120.570 -0.089 0.000 2.264 125 I HA -0.294 3.877 4.170 0.001 0.000 0.248 125 I C 2.261 178.347 176.117 -0.052 0.000 1.111 125 I CA 1.093 62.351 61.300 -0.071 0.000 1.382 125 I CB -0.455 37.494 38.000 -0.084 0.000 1.060 125 I HN 0.236 nan 8.210 nan 0.000 0.418 126 N N 1.404 120.074 118.700 -0.051 0.000 2.106 126 N HA -0.144 4.596 4.740 0.001 0.000 0.188 126 N C 1.861 177.344 175.510 -0.046 0.000 1.029 126 N CA 1.790 54.816 53.050 -0.041 0.000 0.848 126 N CB -0.134 38.332 38.487 -0.035 0.000 1.007 126 N HN 0.301 nan 8.380 nan 0.000 0.423 127 A N -0.046 122.745 122.820 -0.049 0.000 1.933 127 A HA -0.064 4.257 4.320 0.001 0.000 0.218 127 A C 2.407 179.954 177.584 -0.061 0.000 1.175 127 A CA 1.641 53.647 52.037 -0.053 0.000 0.628 127 A CB -0.861 18.111 19.000 -0.048 0.000 0.814 127 A HN 0.192 nan 8.150 nan 0.000 0.444 128 V N -0.245 119.637 119.914 -0.054 0.000 2.307 128 V HA -0.211 3.909 4.120 0.001 0.000 0.245 128 V C 3.057 179.113 176.094 -0.063 0.000 1.045 128 V CA 1.889 64.157 62.300 -0.053 0.000 1.024 128 V CB -1.271 30.528 31.823 -0.039 0.000 0.651 128 V HN 0.608 nan 8.190 nan 0.000 0.449 129 A N -0.364 122.424 122.820 -0.054 0.000 1.877 129 A HA -0.240 4.081 4.320 0.001 0.000 0.216 129 A C 2.396 179.930 177.584 -0.084 0.000 1.186 129 A CA 2.530 54.536 52.037 -0.051 0.000 0.620 129 A CB -1.118 17.864 19.000 -0.031 0.000 0.822 129 A HN 0.472 nan 8.150 nan 0.000 0.443 130 T N 0.151 114.651 114.554 -0.092 0.000 2.737 130 T HA -0.082 4.268 4.350 0.001 0.000 0.269 130 T C 2.078 176.625 174.700 -0.256 0.000 1.040 130 T CA 1.657 63.678 62.100 -0.132 0.000 1.142 130 T CB -0.355 68.457 68.868 -0.094 0.000 0.861 130 T HN 0.605 nan 8.240 nan 0.000 0.456 131 A N 0.715 123.412 122.820 -0.204 0.000 1.930 131 A HA 0.187 4.508 4.320 0.001 0.000 0.215 131 A C 2.051 179.472 177.584 -0.272 0.000 1.176 131 A CA 0.810 52.707 52.037 -0.234 0.000 0.632 131 A CB -0.421 18.504 19.000 -0.125 0.000 0.819 131 A HN 0.502 nan 8.150 nan 0.000 0.445 132 L N -1.859 119.261 121.223 -0.171 0.000 2.591 132 L HA 0.110 4.451 4.340 0.001 0.000 0.228 132 L C 0.208 177.088 176.870 0.016 0.000 1.133 132 L CA 0.158 54.958 54.840 -0.067 0.000 0.880 132 L CB -0.581 41.458 42.059 -0.034 0.000 1.033 132 L HN 0.621 nan 8.230 nan 0.000 0.450 133 H N -0.685 118.376 119.070 -0.015 0.000 2.839 133 H HA -0.161 4.396 4.556 0.001 0.000 0.298 133 H C 0.334 175.655 175.328 -0.011 0.000 1.224 133 H CA 0.223 56.264 56.048 -0.012 0.000 1.144 133 H CB -1.226 28.529 29.762 -0.012 0.000 1.372 133 H HN 0.324 nan 8.280 nan 0.000 0.408 134 Q N -0.133 119.696 119.800 0.050 0.000 2.324 134 Q HA 0.128 4.469 4.340 0.001 0.000 0.373 134 Q C 1.331 177.341 176.000 0.016 0.000 0.909 134 Q CA 0.660 56.483 55.803 0.034 0.000 1.135 134 Q CB 0.575 29.325 28.738 0.019 0.000 1.313 134 Q HN 0.628 nan 8.270 nan 0.000 0.417 135 T N -1.761 112.805 114.554 0.019 0.000 2.685 135 T HA -0.237 4.114 4.350 0.001 0.000 0.268 135 T C 1.460 176.166 174.700 0.010 0.000 1.034 135 T CA 1.604 63.709 62.100 0.008 0.000 1.149 135 T CB 0.106 68.982 68.868 0.013 0.000 0.860 135 T HN 0.395 nan 8.240 nan 0.000 0.449 136 E N 1.175 121.384 120.200 0.016 0.000 2.072 136 E HA -0.061 4.290 4.350 0.001 0.000 0.190 136 E C 2.449 179.058 176.600 0.014 0.000 0.982 136 E CA 0.814 57.222 56.400 0.015 0.000 0.803 136 E CB -0.113 29.596 29.700 0.016 0.000 0.755 136 E HN 0.538 nan 8.360 nan 0.000 0.453 137 K N 0.359 120.767 120.400 0.015 0.000 2.063 137 K HA -0.127 4.194 4.320 0.001 0.000 0.208 137 K C 2.283 178.891 176.600 0.013 0.000 1.048 137 K CA 1.242 57.538 56.287 0.015 0.000 0.928 137 K CB -0.334 32.174 32.500 0.015 0.000 0.713 137 K HN 0.149 nan 8.250 nan 0.000 0.442 138 G N 1.134 109.938 108.800 0.007 0.000 2.421 138 G HA2 -0.322 3.639 3.960 0.001 0.000 0.216 138 G HA3 -0.322 3.639 3.960 0.001 0.000 0.216 138 G C 1.482 176.386 174.900 0.007 0.000 1.171 138 G CA 0.817 45.917 45.100 0.001 0.000 0.775 138 G HN 0.228 nan 8.290 nan 0.000 0.543 139 Q N 0.736 120.542 119.800 0.009 0.000 2.152 139 Q HA -0.095 4.245 4.340 0.001 0.000 0.206 139 Q C 2.403 178.417 176.000 0.023 0.000 0.985 139 Q CA 1.834 57.646 55.803 0.014 0.000 0.863 139 Q CB -0.257 28.489 28.738 0.013 0.000 0.904 139 Q HN 0.525 nan 8.270 nan 0.000 0.422 140 K N -0.711 119.703 120.400 0.023 0.000 2.062 140 K HA -0.106 4.215 4.320 0.001 0.000 0.205 140 K C 2.003 178.626 176.600 0.038 0.000 1.051 140 K CA 1.109 57.412 56.287 0.028 0.000 0.941 140 K CB -0.255 32.259 32.500 0.024 0.000 0.719 140 K HN 0.184 nan 8.250 nan 0.000 0.440 141 L N 1.694 122.939 121.223 0.036 0.000 2.083 141 L HA -0.129 4.212 4.340 0.001 0.000 0.209 141 L C 1.939 178.853 176.870 0.073 0.000 1.083 141 L CA 1.389 56.258 54.840 0.048 0.000 0.752 141 L CB -0.187 41.891 42.059 0.031 0.000 0.899 141 L HN 0.149 nan 8.230 nan 0.000 0.433 142 I N -0.648 119.955 120.570 0.055 0.000 2.163 142 I HA -0.324 3.846 4.170 0.001 0.000 0.243 142 I C 2.350 178.542 176.117 0.124 0.000 1.085 142 I CA 1.588 62.936 61.300 0.079 0.000 1.347 142 I CB -0.341 37.684 38.000 0.042 0.000 1.044 142 I HN 0.341 nan 8.210 nan 0.000 0.408 143 E N 0.437 120.685 120.200 0.080 0.000 2.085 143 E HA -0.304 4.047 4.350 0.001 0.000 0.194 143 E C 1.689 178.331 176.600 0.070 0.000 0.994 143 E CA 1.802 58.243 56.400 0.067 0.000 0.801 143 E CB -0.205 29.520 29.700 0.042 0.000 0.743 143 E HN 0.526 nan 8.360 nan 0.000 0.453 144 D N -0.141 120.305 120.400 0.076 0.000 2.117 144 D HA -0.227 4.414 4.640 0.001 0.000 0.197 144 D C 1.899 178.250 176.300 0.084 0.000 0.987 144 D CA 0.941 54.981 54.000 0.066 0.000 0.829 144 D CB -0.138 40.701 40.800 0.065 0.000 0.961 144 D HN 0.202 nan 8.370 nan 0.000 0.460 145 Y N 0.630 120.935 120.300 0.009 0.000 2.145 145 Y HA -0.199 4.352 4.550 0.001 0.000 0.286 145 Y C 2.240 178.146 175.900 0.010 0.000 1.145 145 Y CA 1.646 59.752 58.100 0.010 0.000 1.148 145 Y CB -0.234 38.235 38.460 0.015 0.000 0.981 145 Y HN -0.019 nan 8.280 nan 0.000 0.507 146 Q N 0.356 120.219 119.800 0.106 0.000 2.124 146 Q HA -0.266 4.075 4.340 0.001 0.000 0.202 146 Q C 2.261 178.220 176.000 -0.068 0.000 0.977 146 Q CA 1.931 57.737 55.803 0.005 0.000 0.850 146 Q CB -0.462 28.329 28.738 0.088 0.000 0.901 146 Q HN 0.685 nan 8.270 nan 0.000 0.429 147 Q N 0.300 120.077 119.800 -0.037 0.000 2.119 147 Q HA -0.087 4.253 4.340 0.001 0.000 0.201 147 Q C 1.984 177.939 176.000 -0.075 0.000 0.972 147 Q CA 0.897 56.676 55.803 -0.039 0.000 0.847 147 Q CB 0.204 28.935 28.738 -0.012 0.000 0.903 147 Q HN 0.251 nan 8.270 nan 0.000 0.433 148 R N -0.248 120.185 120.500 -0.113 0.000 2.093 148 R HA -0.086 4.255 4.340 0.001 0.000 0.224 148 R C 2.325 178.508 176.300 -0.195 0.000 1.101 148 R CA 0.864 56.883 56.100 -0.136 0.000 0.979 148 R CB -0.265 29.959 30.300 -0.127 0.000 0.877 148 R HN 0.227 nan 8.270 nan 0.000 0.441 149 L N 0.971 122.001 121.223 -0.321 0.000 2.046 149 L HA -0.054 4.287 4.340 0.001 0.000 0.208 149 L C 2.209 178.984 176.870 -0.158 0.000 1.077 149 L CA 1.911 56.564 54.840 -0.312 0.000 0.747 149 L CB -0.617 41.163 42.059 -0.464 0.000 0.896 149 L HN 0.104 nan 8.230 nan 0.000 0.432 150 A N -0.425 122.324 122.820 -0.120 0.000 2.019 150 A HA -0.065 4.255 4.320 0.001 0.000 0.219 150 A C 2.351 179.902 177.584 -0.055 0.000 1.164 150 A CA 1.490 53.487 52.037 -0.067 0.000 0.644 150 A CB -1.075 17.898 19.000 -0.046 0.000 0.805 150 A HN 0.584 nan 8.150 nan 0.000 0.449 151 A N -0.620 122.161 122.820 -0.064 0.000 2.168 151 A HA 0.327 4.648 4.320 0.001 0.000 0.215 151 A C 0.806 178.363 177.584 -0.045 0.000 1.152 151 A CA 0.632 52.640 52.037 -0.048 0.000 0.716 151 A CB -0.485 18.486 19.000 -0.047 0.000 0.794 151 A HN 0.296 nan 8.150 nan 0.000 0.465 152 V N 1.911 121.792 119.914 -0.055 0.000 2.461 152 V HA 0.113 4.234 4.120 0.001 0.000 0.275 152 V C -0.242 175.832 176.094 -0.034 0.000 1.047 152 V CA -1.045 61.227 62.300 -0.046 0.000 0.955 152 V CB 0.870 32.658 31.823 -0.058 0.000 0.988 152 V HN 0.360 nan 8.190 nan 0.000 0.471 153 N N 4.358 123.043 118.700 -0.026 0.000 2.427 153 N HA 0.090 4.830 4.740 0.001 0.000 0.269 153 N C 0.636 176.137 175.510 -0.016 0.000 1.235 153 N CA 0.141 53.180 53.050 -0.019 0.000 0.934 153 N CB 0.858 39.336 38.487 -0.015 0.000 1.121 153 N HN 0.608 nan 8.380 nan 0.000 0.480 154 K N 0.224 120.616 120.400 -0.013 0.000 2.410 154 K HA 0.093 4.413 4.320 0.001 0.000 0.200 154 K C 0.046 176.643 176.600 -0.005 0.000 1.023 154 K CA -0.006 56.276 56.287 -0.008 0.000 1.149 154 K CB 0.351 32.848 32.500 -0.005 0.000 0.859 154 K HN 0.304 nan 8.250 nan 0.000 0.514 155 T N 4.707 119.257 114.554 -0.006 0.000 2.817 155 T HA 0.071 4.421 4.350 0.001 0.000 0.295 155 T C -2.281 172.417 174.700 -0.004 0.000 0.958 155 T CA -1.170 60.927 62.100 -0.005 0.000 1.157 155 T CB 0.383 69.248 68.868 -0.006 0.000 0.898 155 T HN 0.087 nan 8.240 nan 0.000 0.536 156 P HA 0.156 nan 4.420 nan 0.000 0.264 156 P C -0.779 176.520 177.300 -0.003 0.000 1.193 156 P CA 0.030 63.129 63.100 -0.002 0.000 0.763 156 P CB 0.467 32.166 31.700 -0.002 0.000 0.810 157 L N 5.874 127.096 121.223 -0.002 0.000 2.362 157 L HA 0.398 4.738 4.340 0.001 0.000 0.271 157 L C -1.752 175.117 176.870 -0.002 0.000 1.002 157 L CA -2.317 52.520 54.840 -0.003 0.000 0.818 157 L CB 2.417 44.473 42.059 -0.004 0.000 1.298 157 L HN 0.185 nan 8.230 nan 0.000 0.420 158 P HA 0.032 nan 4.420 nan 0.000 0.225 158 P C -0.563 176.735 177.300 -0.003 0.000 1.768 158 P CA 0.218 63.317 63.100 -0.003 0.000 0.943 158 P CB 0.202 31.900 31.700 -0.004 0.000 1.936 159 V N 0.818 120.732 119.914 0.000 0.000 2.487 159 V HA 0.389 4.510 4.120 0.001 0.000 0.298 159 V C -0.446 175.656 176.094 0.013 0.000 1.028 159 V CA -0.964 61.339 62.300 0.004 0.000 0.860 159 V CB 1.961 33.786 31.823 0.003 0.000 0.991 159 V HN 0.026 nan 8.190 nan 0.000 0.427 160 K N 5.102 125.513 120.400 0.018 0.000 2.172 160 K HA 0.723 5.044 4.320 0.001 0.000 0.276 160 K C -1.126 175.498 176.600 0.041 0.000 1.013 160 K CA -0.531 55.772 56.287 0.027 0.000 0.913 160 K CB 2.004 34.521 32.500 0.029 0.000 1.055 160 K HN 0.573 nan 8.250 nan 0.000 0.461 161 V N 3.875 123.816 119.914 0.046 0.000 2.588 161 V HA 0.291 4.412 4.120 0.001 0.000 0.304 161 V C -1.113 175.030 176.094 0.082 0.000 1.042 161 V CA -1.023 61.317 62.300 0.067 0.000 0.877 161 V CB 1.617 33.479 31.823 0.066 0.000 0.996 161 V HN 0.534 nan 8.190 nan 0.000 0.425 162 L N 5.604 126.886 121.223 0.098 0.000 2.280 162 L HA 0.627 4.968 4.340 0.001 0.000 0.287 162 L C -0.957 175.995 176.870 0.137 0.000 1.023 162 L CA -0.126 54.777 54.840 0.105 0.000 0.819 162 L CB 0.944 43.053 42.059 0.083 0.000 1.212 162 L HN 0.565 nan 8.230 nan 0.000 0.420 163 F N 6.054 126.021 119.950 0.028 0.000 2.411 163 F HA 0.669 5.197 4.527 0.001 0.000 0.350 163 F C -0.803 175.043 175.800 0.076 0.000 1.114 163 F CA -0.419 57.606 58.000 0.042 0.000 1.135 163 F CB 1.170 40.197 39.000 0.044 0.000 1.120 163 F HN 0.252 nan 8.300 nan 0.000 0.495 164 V N 7.935 127.344 119.914 -0.842 0.000 2.495 164 V HA 0.370 4.491 4.120 0.001 0.000 0.298 164 V C -0.416 175.121 176.094 -0.928 0.000 1.031 164 V CA -0.783 61.139 62.300 -0.630 0.000 0.871 164 V CB 1.557 33.190 31.823 -0.317 0.000 0.988 164 V HN 0.796 nan 8.190 nan 0.000 0.432 165 M N 4.693 124.009 119.600 -0.472 0.000 2.129 165 M HA 0.546 5.026 4.480 0.001 0.000 0.348 165 M C -0.391 175.802 176.300 -0.178 0.000 1.116 165 M CA 0.128 55.251 55.300 -0.295 0.000 1.022 165 M CB 1.202 33.764 32.600 -0.064 0.000 1.599 165 M HN 0.524 nan 8.290 nan 0.000 0.449 166 S N 4.012 119.585 115.700 -0.213 0.000 2.449 166 S HA 0.576 5.046 4.470 0.001 0.000 0.310 166 S C -0.788 173.706 174.600 -0.177 0.000 1.096 166 S CA -0.579 57.550 58.200 -0.118 0.000 1.095 166 S CB 0.463 63.596 63.200 -0.112 0.000 1.007 166 S HN 0.803 nan 8.310 nan 0.000 0.474 167 H N 0.834 119.862 119.070 -0.071 0.000 2.645 167 H HA 0.514 5.071 4.556 0.001 0.000 0.308 167 H C 1.619 176.913 175.328 -0.056 0.000 1.495 167 H CA -0.006 56.003 56.048 -0.064 0.000 1.518 167 H CB 0.184 29.907 29.762 -0.066 0.000 1.752 167 H HN 0.665 nan 8.280 nan 0.000 0.797 168 G N -1.342 107.519 108.800 0.101 0.000 2.459 168 G HA2 0.051 4.012 3.960 0.001 0.000 0.213 168 G HA3 0.051 4.012 3.960 0.001 0.000 0.213 168 G C 1.168 176.081 174.900 0.022 0.000 1.155 168 G CA 0.526 45.646 45.100 0.034 0.000 0.811 168 G HN 0.684 nan 8.290 nan 0.000 0.534 169 G N -0.285 108.527 108.800 0.021 0.000 3.735 169 G HA2 0.507 4.467 3.960 0.001 0.000 0.283 169 G HA3 0.507 4.467 3.960 0.001 0.000 0.283 169 G C -0.073 174.797 174.900 -0.050 0.000 1.007 169 G CA -0.302 44.788 45.100 -0.017 0.000 0.821 169 G HN 0.251 nan 8.290 nan 0.000 0.505 170 L N 0.332 121.524 121.223 -0.052 0.000 2.354 170 L HA 0.475 4.815 4.340 0.001 0.000 0.269 170 L C 0.442 177.293 176.870 -0.032 0.000 1.005 170 L CA -0.952 53.822 54.840 -0.110 0.000 0.819 170 L CB 2.231 44.080 42.059 -0.351 0.000 1.311 170 L HN 0.002 nan 8.230 nan 0.000 0.423 171 T N 2.415 116.947 114.554 -0.036 0.000 2.946 171 T HA 0.147 4.498 4.350 0.001 0.000 0.311 171 T C -2.284 172.429 174.700 0.021 0.000 1.063 171 T CA -0.677 61.417 62.100 -0.010 0.000 1.139 171 T CB 0.540 69.399 68.868 -0.015 0.000 0.994 171 T HN 0.268 nan 8.240 nan 0.000 0.547 172 P HA 0.238 nan 4.420 nan 0.000 0.269 172 P C -0.657 176.672 177.300 0.049 0.000 1.215 172 P CA 0.163 63.277 63.100 0.023 0.000 0.780 172 P CB 0.332 32.022 31.700 -0.016 0.000 0.898 173 M N 0.963 120.610 119.600 0.080 0.000 2.446 173 M HA 0.656 5.136 4.480 0.001 0.000 0.294 173 M C -0.609 175.826 176.300 0.224 0.000 1.158 173 M CA -0.923 54.481 55.300 0.173 0.000 0.899 173 M CB 2.771 35.527 32.600 0.259 0.000 1.687 173 M HN 0.243 nan 8.290 nan 0.000 0.455 174 A N 1.639 124.606 122.820 0.245 0.000 2.325 174 A HA 0.915 5.236 4.320 0.001 0.000 0.333 174 A C -0.408 177.271 177.584 0.158 0.000 1.155 174 A CA -0.709 51.457 52.037 0.215 0.000 0.814 174 A CB 1.056 20.172 19.000 0.193 0.000 1.206 174 A HN 0.918 nan 8.150 nan 0.000 0.482 175 A N 1.403 124.198 122.820 -0.042 0.000 2.320 175 A HA 0.606 4.927 4.320 0.001 0.000 0.287 175 A C 0.824 178.208 177.584 -0.333 0.000 1.181 175 A CA 0.242 51.971 52.037 -0.514 0.000 0.831 175 A CB -0.097 18.685 19.000 -0.364 0.000 1.102 175 A HN 1.515 nan 8.150 nan 0.000 0.513 176 G N 1.185 109.674 108.800 -0.518 0.000 2.531 176 G HA2 0.467 4.428 3.960 0.001 0.000 0.253 176 G HA3 0.467 4.428 3.960 0.001 0.000 0.253 176 G C 0.031 174.619 174.900 -0.520 0.000 1.439 176 G CA -0.445 44.035 45.100 -1.033 0.000 1.056 176 G HN 0.804 nan 8.290 nan 0.000 0.555 177 Q N -0.323 119.214 119.800 -0.439 0.000 2.316 177 Q HA 0.178 4.518 4.340 0.001 0.000 0.215 177 Q C -0.297 175.615 176.000 -0.147 0.000 1.020 177 Q CA -0.659 55.006 55.803 -0.230 0.000 0.970 177 Q CB 0.105 28.739 28.738 -0.173 0.000 1.187 177 Q HN 0.588 nan 8.270 nan 0.000 0.546 178 N N -0.482 118.162 118.700 -0.093 0.000 2.735 178 N HA -0.136 4.605 4.740 0.001 0.000 0.248 178 N C -0.822 174.671 175.510 -0.028 0.000 1.083 178 N CA 1.413 54.431 53.050 -0.053 0.000 0.703 178 N CB -1.726 36.742 38.487 -0.031 0.000 1.005 178 N HN 0.850 nan 8.380 nan 0.000 0.550 179 T N -5.320 109.209 114.554 -0.042 0.000 2.916 179 T HA 0.789 5.140 4.350 0.001 0.000 0.292 179 T C 1.283 176.001 174.700 0.030 0.000 1.055 179 T CA -0.263 61.846 62.100 0.014 0.000 1.009 179 T CB 2.252 71.094 68.868 -0.043 0.000 1.118 179 T HN 0.062 nan 8.240 nan 0.000 0.497 180 A N 1.266 124.147 122.820 0.103 0.000 1.908 180 A HA 0.185 4.505 4.320 0.001 0.000 0.218 180 A C 2.549 180.237 177.584 0.172 0.000 1.181 180 A CA 2.072 54.257 52.037 0.247 0.000 0.627 180 A CB -1.505 17.684 19.000 0.316 0.000 0.818 180 A HN 1.334 nan 8.150 nan 0.000 0.445 181 A N -0.069 122.727 122.820 -0.040 0.000 1.883 181 A HA -0.263 4.058 4.320 0.001 0.000 0.217 181 A C 1.993 179.516 177.584 -0.102 0.000 1.186 181 A CA 1.989 53.883 52.037 -0.239 0.000 0.624 181 A CB -0.723 17.968 19.000 -0.515 0.000 0.822 181 A HN 0.626 nan 8.150 nan 0.000 0.444 182 D N -0.002 120.355 120.400 -0.073 0.000 2.144 182 D HA -0.096 4.545 4.640 0.001 0.000 0.199 182 D C 2.028 178.327 176.300 -0.002 0.000 0.984 182 D CA 1.395 55.362 54.000 -0.056 0.000 0.834 182 D CB -0.087 40.651 40.800 -0.102 0.000 0.955 182 D HN 0.347 nan 8.370 nan 0.000 0.465 183 A N 0.335 123.189 122.820 0.057 0.000 1.929 183 A HA -0.117 4.203 4.320 0.001 0.000 0.216 183 A C 2.149 179.853 177.584 0.200 0.000 1.176 183 A CA 1.256 53.370 52.037 0.127 0.000 0.628 183 A CB -0.486 18.588 19.000 0.124 0.000 0.816 183 A HN 0.235 nan 8.150 nan 0.000 0.444 184 M N -0.070 119.638 119.600 0.180 0.000 2.086 184 M HA -0.031 4.450 4.480 0.001 0.000 0.261 184 M C 1.892 178.194 176.300 0.004 0.000 1.067 184 M CA 1.451 56.769 55.300 0.030 0.000 1.116 184 M CB -0.645 31.880 32.600 -0.125 0.000 1.348 184 M HN 0.422 nan 8.290 nan 0.000 0.407 185 I N -0.830 119.739 120.570 -0.003 0.000 2.127 185 I HA -0.377 3.794 4.170 0.001 0.000 0.241 185 I C 2.403 178.525 176.117 0.010 0.000 1.075 185 I CA 1.506 62.806 61.300 0.001 0.000 1.334 185 I CB -0.437 37.565 38.000 0.004 0.000 1.040 185 I HN 0.257 nan 8.210 nan 0.000 0.405 186 R N 0.451 120.960 120.500 0.016 0.000 2.096 186 R HA -0.116 4.225 4.340 0.001 0.000 0.235 186 R C 2.383 178.697 176.300 0.024 0.000 1.127 186 R CA 1.401 57.511 56.100 0.015 0.000 0.968 186 R CB -0.438 29.868 30.300 0.011 0.000 0.861 186 R HN 0.389 nan 8.270 nan 0.000 0.440 187 A N 0.928 123.775 122.820 0.044 0.000 2.015 187 A HA -0.029 4.292 4.320 0.001 0.000 0.219 187 A C 2.153 179.748 177.584 0.018 0.000 1.163 187 A CA 1.469 53.534 52.037 0.047 0.000 0.646 187 A CB -0.297 18.759 19.000 0.093 0.000 0.806 187 A HN 0.374 nan 8.150 nan 0.000 0.448 188 A N -1.834 120.990 122.820 0.006 0.000 2.206 188 A HA 0.404 4.725 4.320 0.001 0.000 0.211 188 A C 1.715 179.298 177.584 -0.002 0.000 1.158 188 A CA 1.238 53.272 52.037 -0.006 0.000 0.761 188 A CB -0.764 18.229 19.000 -0.012 0.000 0.801 188 A HN 1.827 nan 8.150 nan 0.000 0.473 189 G N -2.451 106.350 108.800 0.003 0.000 2.144 189 G HA2 0.046 4.007 3.960 0.001 0.000 0.218 189 G HA3 0.046 4.007 3.960 0.001 0.000 0.218 189 G C 0.578 175.479 174.900 0.002 0.000 0.988 189 G CA 0.191 45.291 45.100 0.001 0.000 0.659 189 G HN 1.323 nan 8.290 nan 0.000 0.522 190 G N -0.869 107.933 108.800 0.004 0.000 2.705 190 G HA2 0.741 4.702 3.960 0.001 0.000 0.299 190 G HA3 0.741 4.702 3.960 0.001 0.000 0.299 190 G C -0.256 174.646 174.900 0.004 0.000 1.315 190 G CA 0.435 45.538 45.100 0.006 0.000 1.045 190 G HN 1.141 nan 8.290 nan 0.000 0.517 191 S N -0.745 114.959 115.700 0.006 0.000 2.500 191 S HA 0.377 4.847 4.470 0.001 0.000 0.301 191 S C -0.559 174.043 174.600 0.003 0.000 1.092 191 S CA -0.814 57.387 58.200 0.002 0.000 1.030 191 S CB 1.283 64.484 63.200 0.003 0.000 1.031 191 S HN 0.532 nan 8.310 nan 0.000 0.483 192 N N 3.339 122.032 118.700 -0.011 0.000 2.405 192 N HA 0.281 5.021 4.740 0.001 0.000 0.260 192 N C 1.047 176.551 175.510 -0.008 0.000 1.152 192 N CA 0.179 53.219 53.050 -0.016 0.000 0.948 192 N CB 1.298 39.750 38.487 -0.058 0.000 1.111 192 N HN 0.711 nan 8.380 nan 0.000 0.485 193 A N 5.185 128.016 122.820 0.019 0.000 1.908 193 A HA -0.105 4.216 4.320 0.001 0.000 0.218 193 A C 1.036 178.642 177.584 0.037 0.000 1.181 193 A CA 1.010 53.068 52.037 0.034 0.000 0.627 193 A CB -0.256 18.777 19.000 0.055 0.000 0.818 193 A HN 0.648 nan 8.150 nan 0.000 0.445 194 M N -0.042 119.576 119.600 0.030 0.000 2.188 194 M HA 0.457 4.937 4.480 0.001 0.000 0.354 194 M C -0.171 176.072 176.300 -0.095 0.000 1.342 194 M CA 0.351 55.677 55.300 0.044 0.000 1.117 194 M CB 0.652 33.297 32.600 0.075 0.000 1.670 194 M HN 0.444 nan 8.290 nan 0.000 0.466 195 Q N 0.053 119.835 119.800 -0.029 0.000 2.456 195 Q HA 0.647 4.988 4.340 0.001 0.000 0.284 195 Q C 0.326 176.333 176.000 0.011 0.000 1.061 195 Q CA 0.549 56.304 55.803 -0.081 0.000 0.799 195 Q CB 2.048 30.773 28.738 -0.022 0.000 1.445 195 Q HN 0.908 nan 8.270 nan 0.000 0.411 196 G N 0.904 109.691 108.800 -0.022 0.000 2.141 196 G HA2 -0.204 3.757 3.960 0.001 0.000 0.242 196 G HA3 -0.204 3.757 3.960 0.001 0.000 0.242 196 G C -0.480 174.532 174.900 0.187 0.000 0.982 196 G CA 0.506 45.653 45.100 0.078 0.000 0.662 196 G HN 0.947 nan 8.290 nan 0.000 0.527 197 F N -1.388 118.560 119.950 -0.003 0.000 2.741 197 F HA 0.847 5.375 4.527 0.001 0.000 0.313 197 F C -0.437 175.358 175.800 -0.009 0.000 1.153 197 F CA -0.987 57.012 58.000 -0.001 0.000 0.931 197 F CB 0.831 39.833 39.000 0.004 0.000 1.335 197 F HN 0.124 nan 8.300 nan 0.000 0.460 198 S N 1.107 116.917 115.700 0.183 0.000 2.607 198 S HA 0.874 5.344 4.470 0.001 0.000 0.303 198 S C -0.529 174.180 174.600 0.182 0.000 1.086 198 S CA -0.580 57.648 58.200 0.048 0.000 0.995 198 S CB 1.803 65.032 63.200 0.048 0.000 1.084 198 S HN 0.924 nan 8.310 nan 0.000 0.507 199 R N -0.305 120.245 120.500 0.084 0.000 3.938 199 R HA -0.208 4.133 4.340 0.001 0.000 0.421 199 R C -1.454 174.971 176.300 0.208 0.000 0.241 199 R CA 1.278 57.494 56.100 0.194 0.000 1.341 199 R CB -1.058 29.398 30.300 0.261 0.000 1.049 199 R HN 0.621 nan 8.270 nan 0.000 0.540 200 Y N 0.197 120.656 120.300 0.265 0.000 2.487 200 Y HA 0.662 5.213 4.550 0.001 0.000 0.337 200 Y C 0.459 176.476 175.900 0.196 0.000 1.076 200 Y CA -0.544 57.728 58.100 0.287 0.000 1.115 200 Y CB 1.823 40.408 38.460 0.210 0.000 1.235 200 Y HN 0.197 nan 8.280 nan 0.000 0.468 201 R N 1.573 122.226 120.500 0.255 0.000 2.771 201 R HA 0.450 4.791 4.340 0.001 0.000 0.274 201 R C -3.010 173.316 176.300 0.042 0.000 0.987 201 R CA -2.248 53.853 56.100 0.003 0.000 0.908 201 R CB 1.956 32.026 30.300 -0.384 0.000 1.213 201 R HN 0.335 nan 8.270 nan 0.000 0.468 202 P HA 0.025 nan 4.420 nan 0.000 0.268 202 P C -0.587 176.708 177.300 -0.009 0.000 1.205 202 P CA -0.379 62.724 63.100 0.006 0.000 0.771 202 P CB 0.430 32.121 31.700 -0.015 0.000 0.858 203 L N 2.716 123.945 121.223 0.011 0.000 2.453 203 L HA 0.243 4.583 4.340 0.001 0.000 0.272 203 L C 0.795 177.662 176.870 -0.005 0.000 1.182 203 L CA 1.065 55.910 54.840 0.007 0.000 0.858 203 L CB -0.263 41.801 42.059 0.010 0.000 1.120 203 L HN 0.477 nan 8.230 nan 0.000 0.474 204 S N 1.937 117.635 115.700 -0.004 0.000 2.549 204 S HA 0.403 4.874 4.470 0.001 0.000 0.280 204 S C 0.427 175.032 174.600 0.009 0.000 1.109 204 S CA -0.416 57.782 58.200 -0.004 0.000 0.905 204 S CB 1.579 64.770 63.200 -0.015 0.000 1.081 204 S HN 0.658 nan 8.310 nan 0.000 0.477 205 Q N 1.589 121.395 119.800 0.011 0.000 2.112 205 Q HA -0.241 4.100 4.340 0.001 0.000 0.206 205 Q C 1.041 177.055 176.000 0.022 0.000 0.987 205 Q CA 2.256 58.071 55.803 0.020 0.000 0.858 205 Q CB -0.788 27.961 28.738 0.019 0.000 0.905 205 Q HN 0.839 nan 8.270 nan 0.000 0.420 206 E N 1.567 121.776 120.200 0.016 0.000 2.072 206 E HA -0.068 4.282 4.350 0.001 0.000 0.191 206 E C 2.213 178.827 176.600 0.023 0.000 0.985 206 E CA 1.246 57.656 56.400 0.017 0.000 0.801 206 E CB -0.753 28.953 29.700 0.011 0.000 0.750 206 E HN 0.546 nan 8.360 nan 0.000 0.452 207 G N 1.094 109.904 108.800 0.017 0.000 2.459 207 G HA2 -0.282 3.679 3.960 0.001 0.000 0.217 207 G HA3 -0.282 3.679 3.960 0.001 0.000 0.217 207 G C 1.799 176.728 174.900 0.048 0.000 1.183 207 G CA 1.172 46.287 45.100 0.026 0.000 0.776 207 G HN 0.208 nan 8.290 nan 0.000 0.552 208 V N 1.008 120.949 119.914 0.045 0.000 2.332 208 V HA -0.156 3.965 4.120 0.001 0.000 0.248 208 V C 2.800 178.929 176.094 0.060 0.000 1.055 208 V CA 1.666 64.000 62.300 0.058 0.000 1.038 208 V CB -0.318 31.537 31.823 0.052 0.000 0.651 208 V HN 0.406 nan 8.190 nan 0.000 0.450 209 I N 0.002 120.602 120.570 0.050 0.000 2.315 209 I HA -0.175 3.996 4.170 0.001 0.000 0.248 209 I C 2.549 178.693 176.117 0.046 0.000 1.117 209 I CA 1.245 62.574 61.300 0.048 0.000 1.404 209 I CB -0.444 37.579 38.000 0.039 0.000 1.071 209 I HN 0.288 nan 8.210 nan 0.000 0.419 210 A N 0.056 122.902 122.820 0.044 0.000 1.929 210 A HA -0.152 4.169 4.320 0.001 0.000 0.216 210 A C 2.455 180.069 177.584 0.050 0.000 1.176 210 A CA 1.763 53.826 52.037 0.043 0.000 0.628 210 A CB -0.589 18.436 19.000 0.041 0.000 0.816 210 A HN 0.364 nan 8.150 nan 0.000 0.444 211 S N -0.472 115.264 115.700 0.061 0.000 2.374 211 S HA 0.052 4.523 4.470 0.001 0.000 0.227 211 S C 1.341 175.975 174.600 0.058 0.000 1.037 211 S CA 1.291 59.531 58.200 0.067 0.000 1.024 211 S CB -0.640 62.608 63.200 0.081 0.000 0.861 211 S HN 1.850 nan 8.310 nan 0.000 0.456 212 A N 0.919 123.774 122.820 0.059 0.000 2.519 212 A HA -0.113 4.208 4.320 0.001 0.000 0.297 212 A C -2.592 175.028 177.584 0.059 0.000 1.472 212 A CA 0.017 52.088 52.037 0.056 0.000 0.739 212 A CB -1.873 17.154 19.000 0.045 0.000 1.096 212 A HN 0.364 nan 8.150 nan 0.000 0.414 213 P HA 0.287 nan 4.420 nan 0.000 0.271 213 P C 0.421 177.767 177.300 0.076 0.000 1.218 213 P CA -0.184 62.961 63.100 0.075 0.000 0.780 213 P CB 0.596 32.352 31.700 0.093 0.000 0.901 214 D N 0.775 121.210 120.400 0.059 0.000 2.327 214 D HA 0.077 4.718 4.640 0.001 0.000 0.205 214 D C 0.281 176.621 176.300 0.067 0.000 0.989 214 D CA 0.877 54.904 54.000 0.045 0.000 0.873 214 D CB 0.405 41.212 40.800 0.012 0.000 0.955 214 D HN 0.146 nan 8.370 nan 0.000 0.515 215 L N 1.034 122.309 121.223 0.086 0.000 2.464 215 L HA 0.365 4.705 4.340 0.001 0.000 0.266 215 L C -1.777 175.171 176.870 0.129 0.000 0.965 215 L CA -0.993 53.913 54.840 0.110 0.000 0.833 215 L CB 2.343 44.450 42.059 0.080 0.000 1.296 215 L HN -0.259 nan 8.230 nan 0.000 0.405 216 L N 5.245 126.567 121.223 0.165 0.000 2.264 216 L HA 0.621 4.961 4.340 0.001 0.000 0.289 216 L C -1.342 175.576 176.870 0.079 0.000 1.044 216 L CA -0.140 54.767 54.840 0.111 0.000 0.807 216 L CB 1.262 43.374 42.059 0.088 0.000 1.192 216 L HN 0.723 nan 8.230 nan 0.000 0.425 217 L N 7.559 128.835 121.223 0.089 0.000 2.296 217 L HA 0.732 5.072 4.340 0.001 0.000 0.286 217 L C -0.563 176.365 176.870 0.096 0.000 1.023 217 L CA -0.187 54.742 54.840 0.149 0.000 0.812 217 L CB 1.080 43.296 42.059 0.262 0.000 1.223 217 L HN 0.704 nan 8.230 nan 0.000 0.421 218 I N 0.615 121.217 120.570 0.054 0.000 3.191 218 I HA 0.735 4.905 4.170 0.001 0.000 0.313 218 I C -0.290 175.872 176.117 0.075 0.000 1.193 218 I CA -0.619 60.644 61.300 -0.062 0.000 0.968 218 I CB 2.316 40.207 38.000 -0.183 0.000 1.262 218 I HN 0.611 nan 8.210 nan 0.000 0.456 219 T N -1.146 113.440 114.554 0.052 0.000 2.902 219 T HA 0.304 4.655 4.350 0.001 0.000 0.280 219 T C 0.886 175.587 174.700 0.002 0.000 0.992 219 T CA -0.037 62.111 62.100 0.080 0.000 1.015 219 T CB 1.428 70.361 68.868 0.108 0.000 1.044 219 T HN 0.712 nan 8.240 nan 0.000 0.520 220 T N 1.136 115.693 114.554 0.004 0.000 2.684 220 T HA -0.122 4.229 4.350 0.001 0.000 0.267 220 T C 1.358 176.038 174.700 -0.032 0.000 1.036 220 T CA 1.889 63.981 62.100 -0.015 0.000 1.148 220 T CB -0.577 68.285 68.868 -0.010 0.000 0.863 220 T HN 0.695 nan 8.240 nan 0.000 0.436 221 D N 0.501 120.878 120.400 -0.038 0.000 2.144 221 D HA 0.032 4.672 4.640 0.001 0.000 0.200 221 D C 2.330 178.583 176.300 -0.079 0.000 0.978 221 D CA 1.007 54.973 54.000 -0.056 0.000 0.833 221 D CB -0.799 39.961 40.800 -0.066 0.000 0.961 221 D HN 0.450 nan 8.370 nan 0.000 0.470 222 G N 0.555 109.298 108.800 -0.094 0.000 2.442 222 G HA2 -0.228 3.732 3.960 0.001 0.000 0.219 222 G HA3 -0.228 3.732 3.960 0.001 0.000 0.219 222 G C 1.808 176.642 174.900 -0.109 0.000 1.141 222 G CA 0.771 45.797 45.100 -0.124 0.000 0.763 222 G HN 0.236 nan 8.290 nan 0.000 0.554 223 V N 0.675 120.534 119.914 -0.091 0.000 2.295 223 V HA -0.156 3.965 4.120 0.001 0.000 0.246 223 V C 2.690 178.745 176.094 -0.066 0.000 1.049 223 V CA 2.271 64.520 62.300 -0.085 0.000 1.024 223 V CB -0.385 31.399 31.823 -0.065 0.000 0.648 223 V HN 0.422 nan 8.190 nan 0.000 0.447 224 K N 0.134 120.502 120.400 -0.053 0.000 2.057 224 K HA -0.174 4.147 4.320 0.001 0.000 0.207 224 K C 2.182 178.757 176.600 -0.042 0.000 1.049 224 K CA 1.512 57.774 56.287 -0.041 0.000 0.931 224 K CB -0.308 32.171 32.500 -0.035 0.000 0.714 224 K HN 0.430 nan 8.250 nan 0.000 0.440 225 A N 1.090 123.879 122.820 -0.051 0.000 1.933 225 A HA -0.127 4.194 4.320 0.001 0.000 0.218 225 A C 2.051 179.609 177.584 -0.043 0.000 1.175 225 A CA 1.236 53.248 52.037 -0.042 0.000 0.628 225 A CB -0.416 18.555 19.000 -0.047 0.000 0.814 225 A HN 0.321 nan 8.150 nan 0.000 0.444 226 L N -2.405 118.783 121.223 -0.060 0.000 2.209 226 L HA 0.208 4.548 4.340 0.001 0.000 0.207 226 L C 1.947 178.787 176.870 -0.050 0.000 1.094 226 L CA 0.790 55.591 54.840 -0.065 0.000 0.790 226 L CB -0.241 41.757 42.059 -0.101 0.000 0.932 226 L HN 0.661 nan 8.230 nan 0.000 0.447 227 G N -0.647 108.126 108.800 -0.044 0.000 2.938 227 G HA2 -0.250 3.710 3.960 0.001 0.000 0.234 227 G HA3 -0.250 3.710 3.960 0.001 0.000 0.234 227 G C 0.022 174.905 174.900 -0.029 0.000 1.707 227 G CA 0.010 45.092 45.100 -0.030 0.000 1.299 227 G HN 0.432 nan 8.290 nan 0.000 0.515 228 S N -0.271 115.415 115.700 -0.023 0.000 2.759 228 S HA 0.695 5.165 4.470 0.001 0.000 0.310 228 S C 1.601 176.188 174.600 -0.022 0.000 1.123 228 S CA 0.993 59.186 58.200 -0.011 0.000 0.959 228 S CB 1.529 64.735 63.200 0.011 0.000 1.172 228 S HN 2.093 nan 8.310 nan 0.000 0.539 229 S N 0.214 115.922 115.700 0.014 0.000 2.419 229 S HA -0.173 4.298 4.470 0.001 0.000 0.235 229 S C 1.377 176.033 174.600 0.094 0.000 1.019 229 S CA 1.151 59.372 58.200 0.036 0.000 0.982 229 S CB -0.850 62.460 63.200 0.183 0.000 0.789 229 S HN 0.707 nan 8.310 nan 0.000 0.490 230 E N 2.429 122.691 120.200 0.102 0.000 2.021 230 E HA -0.203 4.148 4.350 0.001 0.000 0.200 230 E C 1.893 178.536 176.600 0.072 0.000 1.015 230 E CA 1.835 58.306 56.400 0.118 0.000 0.824 230 E CB -0.705 29.036 29.700 0.067 0.000 0.762 230 E HN 0.701 nan 8.360 nan 0.000 0.454 231 N N 0.820 119.520 118.700 0.001 0.000 2.223 231 N HA -0.103 4.638 4.740 0.001 0.000 0.185 231 N C 1.997 177.445 175.510 -0.104 0.000 1.016 231 N CA 0.743 53.774 53.050 -0.033 0.000 0.863 231 N CB -0.258 38.203 38.487 -0.043 0.000 0.983 231 N HN 0.171 nan 8.380 nan 0.000 0.429 232 I N -0.566 119.871 120.570 -0.223 0.000 2.151 232 I HA -0.272 3.898 4.170 0.001 0.000 0.243 232 I C 1.145 176.960 176.117 -0.503 0.000 1.080 232 I CA 1.467 62.475 61.300 -0.486 0.000 1.339 232 I CB -0.255 37.256 38.000 -0.815 0.000 1.039 232 I HN 0.306 nan 8.210 nan 0.000 0.409 233 W N 0.723 122.020 121.300 -0.005 0.000 3.256 233 W HA 0.071 4.731 4.660 0.000 0.000 0.269 233 W C 2.013 178.530 176.519 -0.003 0.000 1.310 233 W CA -0.245 57.098 57.345 -0.003 0.000 1.673 233 W CB -0.131 29.328 29.460 -0.002 0.000 1.115 233 W HN -0.077 nan 8.180 nan 0.000 0.686 234 K N 0.633 121.104 120.400 0.118 0.000 2.444 234 K HA 0.090 4.410 4.320 0.001 0.000 0.193 234 K C 0.591 177.210 176.600 0.032 0.000 1.024 234 K CA 0.055 56.384 56.287 0.071 0.000 1.077 234 K CB -0.057 32.468 32.500 0.042 0.000 0.833 234 K HN 0.114 nan 8.250 nan 0.000 0.517 235 L N 2.679 123.904 121.223 0.002 0.000 2.514 235 L HA 0.015 4.355 4.340 0.001 0.000 0.280 235 L C -2.084 174.800 176.870 0.022 0.000 1.223 235 L CA -1.710 53.122 54.840 -0.014 0.000 0.864 235 L CB -0.161 41.863 42.059 -0.059 0.000 1.118 235 L HN -0.187 nan 8.230 nan 0.000 0.494 236 P HA -0.020 nan 4.420 nan 0.000 0.256 236 P C 0.729 178.051 177.300 0.036 0.000 1.189 236 P CA 0.997 64.110 63.100 0.022 0.000 0.808 236 P CB 0.294 32.001 31.700 0.012 0.000 0.793 237 G N 3.414 112.243 108.800 0.047 0.000 2.176 237 G HA2 -0.374 3.587 3.960 0.001 0.000 0.253 237 G HA3 -0.374 3.587 3.960 0.001 0.000 0.253 237 G C 0.878 175.827 174.900 0.081 0.000 0.979 237 G CA 0.377 45.510 45.100 0.055 0.000 0.641 237 G HN 0.450 nan 8.290 nan 0.000 0.530 238 M N 1.333 120.998 119.600 0.108 0.000 2.159 238 M HA 0.371 4.852 4.480 0.001 0.000 0.263 238 M C 2.655 179.085 176.300 0.218 0.000 1.063 238 M CA 2.721 58.127 55.300 0.178 0.000 1.110 238 M CB -0.528 32.194 32.600 0.205 0.000 1.374 238 M HN 0.808 nan 8.290 nan 0.000 0.411 239 A N -0.640 122.286 122.820 0.177 0.000 2.015 239 A HA -0.013 4.307 4.320 0.001 0.000 0.219 239 A C 1.683 179.296 177.584 0.048 0.000 1.163 239 A CA 1.004 53.105 52.037 0.105 0.000 0.646 239 A CB -0.881 18.167 19.000 0.079 0.000 0.806 239 A HN 0.493 nan 8.150 nan 0.000 0.448 240 L N 1.357 122.615 121.223 0.058 0.000 2.888 240 L HA 0.150 4.491 4.340 0.001 0.000 0.237 240 L C 0.418 177.317 176.870 0.049 0.000 1.288 240 L CA -0.007 54.856 54.840 0.038 0.000 1.110 240 L CB -0.560 41.519 42.059 0.033 0.000 1.441 240 L HN 0.469 nan 8.230 nan 0.000 0.474 241 T N -5.918 108.675 114.554 0.065 0.000 2.916 241 T HA 0.413 4.763 4.350 0.001 0.000 0.292 241 T C -2.275 172.471 174.700 0.076 0.000 1.055 241 T CA -1.960 60.186 62.100 0.076 0.000 1.009 241 T CB 2.231 71.162 68.868 0.105 0.000 1.118 241 T HN -0.282 nan 8.240 nan 0.000 0.497 242 P HA -0.020 nan 4.420 nan 0.000 0.218 242 P C 1.575 178.965 177.300 0.151 0.000 1.148 242 P CA 1.356 64.532 63.100 0.127 0.000 0.822 242 P CB -0.205 31.552 31.700 0.095 0.000 0.784 243 A N -0.146 122.751 122.820 0.128 0.000 1.898 243 A HA -0.049 4.271 4.320 0.001 0.000 0.216 243 A C 2.468 180.091 177.584 0.064 0.000 1.181 243 A CA 1.976 54.107 52.037 0.157 0.000 0.620 243 A CB -1.804 17.335 19.000 0.232 0.000 0.819 243 A HN 0.286 nan 8.150 nan 0.000 0.442 244 G N -0.617 108.216 108.800 0.056 0.000 2.448 244 G HA2 -0.131 3.830 3.960 0.001 0.000 0.218 244 G HA3 -0.131 3.830 3.960 0.001 0.000 0.218 244 G C 1.625 176.316 174.900 -0.347 0.000 1.135 244 G CA 0.940 45.930 45.100 -0.184 0.000 0.784 244 G HN 0.574 nan 8.290 nan 0.000 0.543 245 K N -0.365 119.928 120.400 -0.178 0.000 2.103 245 K HA 0.028 4.348 4.320 0.001 0.000 0.204 245 K C 1.578 177.945 176.600 -0.388 0.000 1.052 245 K CA 0.805 56.940 56.287 -0.254 0.000 0.945 245 K CB -0.055 32.333 32.500 -0.186 0.000 0.722 245 K HN 0.343 nan 8.250 nan 0.000 0.443 246 H N 0.543 119.498 119.070 -0.191 0.000 2.520 246 H HA 0.176 4.733 4.556 0.001 0.000 0.284 246 H C -0.222 174.971 175.328 -0.224 0.000 1.037 246 H CA -0.009 55.943 56.048 -0.161 0.000 1.168 246 H CB 0.637 30.350 29.762 -0.082 0.000 1.497 246 H HN -0.012 nan 8.280 nan 0.000 0.547 247 K N 1.128 121.295 120.400 -0.390 0.000 3.003 247 K HA -0.220 4.101 4.320 0.001 0.000 0.257 247 K C -0.068 176.500 176.600 -0.052 0.000 0.958 247 K CA 0.429 56.349 56.287 -0.611 0.000 0.707 247 K CB -1.472 30.750 32.500 -0.463 0.000 1.279 247 K HN 0.531 nan 8.250 nan 0.000 0.479 248 R N 0.584 121.129 120.500 0.075 0.000 2.291 248 R HA 0.252 4.593 4.340 0.001 0.000 0.333 248 R C 0.207 176.700 176.300 0.321 0.000 1.082 248 R CA -0.398 55.809 56.100 0.178 0.000 0.948 248 R CB 0.306 30.674 30.300 0.114 0.000 1.009 248 R HN 0.037 nan 8.270 nan 0.000 0.460 249 L N 4.051 125.444 121.223 0.283 0.000 2.388 249 L HA 0.571 4.911 4.340 0.001 0.000 0.264 249 L C -1.776 175.173 176.870 0.132 0.000 0.998 249 L CA -1.083 53.904 54.840 0.244 0.000 0.817 249 L CB 2.094 44.332 42.059 0.298 0.000 1.338 249 L HN 0.449 nan 8.230 nan 0.000 0.414 250 L N 4.637 125.914 121.223 0.090 0.000 2.476 250 L HA 0.697 5.038 4.340 0.001 0.000 0.269 250 L C -1.551 175.350 176.870 0.052 0.000 0.965 250 L CA -0.284 54.596 54.840 0.067 0.000 0.845 250 L CB 2.098 44.196 42.059 0.065 0.000 1.259 250 L HN 0.339 nan 8.230 nan 0.000 0.403 251 V N 5.753 125.689 119.914 0.038 0.000 2.370 251 V HA 0.700 4.821 4.120 0.001 0.000 0.283 251 V C -0.285 175.828 176.094 0.031 0.000 1.023 251 V CA -0.550 61.767 62.300 0.027 0.000 0.857 251 V CB 1.545 33.372 31.823 0.007 0.000 0.985 251 V HN 0.538 nan 8.190 nan 0.000 0.443 252 V N 2.563 122.505 119.914 0.046 0.000 2.914 252 V HA 0.428 4.549 4.120 0.001 0.000 0.314 252 V C -0.420 175.691 176.094 0.028 0.000 1.084 252 V CA -0.979 61.339 62.300 0.030 0.000 0.963 252 V CB 2.398 34.236 31.823 0.024 0.000 1.025 252 V HN 0.804 nan 8.190 nan 0.000 0.432 253 D N 1.828 122.233 120.400 0.008 0.000 2.493 253 D HA 0.048 4.689 4.640 0.001 0.000 0.240 253 D C 0.692 176.997 176.300 0.009 0.000 1.142 253 D CA 0.465 54.467 54.000 0.003 0.000 0.872 253 D CB 0.950 41.745 40.800 -0.008 0.000 1.173 253 D HN 0.622 nan 8.370 nan 0.000 0.467 254 D N 2.083 122.494 120.400 0.018 0.000 2.127 254 D HA -0.207 4.433 4.640 0.001 0.000 0.190 254 D C 1.683 177.990 176.300 0.012 0.000 1.000 254 D CA 1.408 55.426 54.000 0.031 0.000 0.839 254 D CB 0.037 40.848 40.800 0.018 0.000 0.955 254 D HN 0.421 nan 8.370 nan 0.000 0.446 255 M N 0.012 119.615 119.600 0.006 0.000 2.388 255 M HA 0.181 4.662 4.480 0.001 0.000 0.265 255 M C 2.173 178.463 176.300 -0.017 0.000 1.088 255 M CA 0.509 55.813 55.300 0.006 0.000 1.134 255 M CB -0.876 31.734 32.600 0.016 0.000 1.384 255 M HN 0.049 nan 8.290 nan 0.000 0.447 256 A N 0.436 123.239 122.820 -0.028 0.000 1.902 256 A HA -0.149 4.171 4.320 0.001 0.000 0.217 256 A C 2.196 179.720 177.584 -0.100 0.000 1.181 256 A CA 1.381 53.388 52.037 -0.049 0.000 0.623 256 A CB -0.789 18.188 19.000 -0.038 0.000 0.818 256 A HN 0.422 nan 8.150 nan 0.000 0.443 257 L N -1.061 120.104 121.223 -0.096 0.000 2.109 257 L HA 0.099 4.440 4.340 0.001 0.000 0.207 257 L C 1.792 178.532 176.870 -0.218 0.000 1.086 257 L CA 1.714 56.459 54.840 -0.157 0.000 0.760 257 L CB -0.176 41.812 42.059 -0.118 0.000 0.910 257 L HN 0.334 nan 8.230 nan 0.000 0.437 258 L N -1.566 119.585 121.223 -0.121 0.000 2.701 258 L HA 0.329 4.670 4.340 0.001 0.000 0.238 258 L C 2.111 179.031 176.870 0.082 0.000 1.106 258 L CA 0.493 55.310 54.840 -0.038 0.000 0.898 258 L CB -0.321 41.732 42.059 -0.010 0.000 1.188 258 L HN 0.260 nan 8.230 nan 0.000 0.508 259 G N -0.866 107.952 108.800 0.030 0.000 2.623 259 G HA2 -0.114 3.846 3.960 0.001 0.000 0.214 259 G HA3 -0.114 3.846 3.960 0.001 0.000 0.214 259 G C 0.569 175.580 174.900 0.185 0.000 1.138 259 G CA -0.307 44.850 45.100 0.094 0.000 0.794 259 G HN 0.245 nan 8.290 nan 0.000 0.535 260 F N 0.060 120.012 119.950 0.003 0.000 2.866 260 F HA -0.182 4.345 4.527 0.001 0.000 0.254 260 F C 1.421 177.218 175.800 -0.006 0.000 1.009 260 F CA 0.237 58.243 58.000 0.010 0.000 0.907 260 F CB -1.055 37.944 39.000 -0.000 0.000 0.859 260 F HN 0.317 nan 8.300 nan 0.000 0.842 261 G N -0.157 108.693 108.800 0.082 0.000 3.122 261 G HA2 0.557 4.518 3.960 0.001 0.000 0.180 261 G HA3 0.557 4.518 3.960 0.001 0.000 0.180 261 G C 0.770 175.701 174.900 0.053 0.000 1.279 261 G CA -0.512 44.611 45.100 0.040 0.000 0.987 261 G HN 0.163 nan 8.290 nan 0.000 0.589 262 L N -0.151 121.101 121.223 0.048 0.000 2.265 262 L HA 0.007 4.347 4.340 0.001 0.000 0.215 262 L C 2.309 179.275 176.870 0.161 0.000 1.117 262 L CA 1.092 56.008 54.840 0.126 0.000 0.782 262 L CB -0.188 41.920 42.059 0.082 0.000 0.914 262 L HN 0.512 nan 8.230 nan 0.000 0.441 263 E N -0.890 119.357 120.200 0.078 0.000 2.489 263 E HA -0.040 4.311 4.350 0.001 0.000 0.193 263 E C 1.725 178.327 176.600 0.004 0.000 1.057 263 E CA 0.134 56.553 56.400 0.033 0.000 0.866 263 E CB 0.139 29.839 29.700 0.000 0.000 0.916 263 E HN 0.355 nan 8.360 nan 0.000 0.500 264 T N 1.493 116.073 114.554 0.043 0.000 2.684 264 T HA -0.125 4.226 4.350 0.001 0.000 0.267 264 T C -0.939 173.720 174.700 -0.069 0.000 1.036 264 T CA 1.158 63.233 62.100 -0.041 0.000 1.148 264 T CB -0.926 67.972 68.868 0.050 0.000 0.863 264 T HN 0.176 nan 8.240 nan 0.000 0.436 265 P HA -0.076 nan 4.420 nan 0.000 0.215 265 P C 1.566 178.810 177.300 -0.092 0.000 1.157 265 P CA 1.251 64.265 63.100 -0.144 0.000 0.868 265 P CB -0.104 31.460 31.700 -0.226 0.000 0.788 266 Q N -0.811 118.950 119.800 -0.065 0.000 2.084 266 Q HA -0.104 4.237 4.340 0.001 0.000 0.202 266 Q C 2.096 178.065 176.000 -0.052 0.000 0.978 266 Q CA 1.299 57.073 55.803 -0.049 0.000 0.844 266 Q CB -0.957 27.762 28.738 -0.032 0.000 0.898 266 Q HN 0.100 nan 8.270 nan 0.000 0.426 267 V N 0.831 120.706 119.914 -0.065 0.000 2.453 267 V HA -0.203 3.917 4.120 0.001 0.000 0.247 267 V C 2.066 178.115 176.094 -0.074 0.000 1.048 267 V CA 1.328 63.584 62.300 -0.073 0.000 1.049 267 V CB -0.430 31.331 31.823 -0.103 0.000 0.672 267 V HN 0.358 nan 8.190 nan 0.000 0.457 268 L N 0.077 121.248 121.223 -0.087 0.000 2.191 268 L HA -0.166 4.174 4.340 0.001 0.000 0.212 268 L C 2.643 179.483 176.870 -0.050 0.000 1.103 268 L CA 1.356 56.154 54.840 -0.071 0.000 0.769 268 L CB -0.708 41.307 42.059 -0.073 0.000 0.908 268 L HN 0.381 nan 8.230 nan 0.000 0.438 269 A N -0.313 122.477 122.820 -0.050 0.000 1.872 269 A HA -0.208 4.113 4.320 0.001 0.000 0.214 269 A C 2.219 179.788 177.584 -0.026 0.000 1.187 269 A CA 1.195 53.210 52.037 -0.037 0.000 0.614 269 A CB -0.389 18.588 19.000 -0.039 0.000 0.826 269 A HN 0.424 nan 8.150 nan 0.000 0.442 270 Q N -0.981 118.805 119.800 -0.024 0.000 2.061 270 Q HA -0.193 4.147 4.340 0.001 0.000 0.204 270 Q C 2.074 178.070 176.000 -0.007 0.000 0.984 270 Q CA 1.535 57.331 55.803 -0.012 0.000 0.846 270 Q CB -0.385 28.347 28.738 -0.010 0.000 0.902 270 Q HN 0.533 nan 8.270 nan 0.000 0.421 271 L N 0.765 121.980 121.223 -0.013 0.000 2.056 271 L HA -0.142 4.198 4.340 0.001 0.000 0.207 271 L C 2.293 179.160 176.870 -0.004 0.000 1.078 271 L CA 1.720 56.557 54.840 -0.005 0.000 0.749 271 L CB -0.448 41.602 42.059 -0.014 0.000 0.901 271 L HN 0.045 nan 8.230 nan 0.000 0.433 272 R N 0.172 120.665 120.500 -0.012 0.000 2.073 272 R HA -0.176 4.165 4.340 0.001 0.000 0.234 272 R C 2.253 178.548 176.300 -0.007 0.000 1.134 272 R CA 1.819 57.912 56.100 -0.011 0.000 0.952 272 R CB -0.638 29.652 30.300 -0.017 0.000 0.850 272 R HN 0.605 nan 8.270 nan 0.000 0.433 273 E N 0.232 120.427 120.200 -0.008 0.000 2.038 273 E HA -0.266 4.084 4.350 0.001 0.000 0.195 273 E C 1.770 178.370 176.600 0.000 0.000 1.000 273 E CA 1.894 58.291 56.400 -0.005 0.000 0.803 273 E CB -0.071 29.626 29.700 -0.005 0.000 0.750 273 E HN 0.034 nan 8.360 nan 0.000 0.448 274 K N 0.355 120.758 120.400 0.005 0.000 2.103 274 K HA -0.154 4.166 4.320 0.001 0.000 0.207 274 K C 1.973 178.578 176.600 0.009 0.000 1.048 274 K CA 1.660 57.955 56.287 0.013 0.000 0.930 274 K CB -0.152 32.362 32.500 0.023 0.000 0.716 274 K HN 0.185 nan 8.250 nan 0.000 0.444 275 M N -0.018 119.586 119.600 0.006 0.000 2.098 275 M HA -0.103 4.378 4.480 0.001 0.000 0.262 275 M C 2.057 178.354 176.300 -0.005 0.000 1.072 275 M CA 1.800 57.102 55.300 0.002 0.000 1.133 275 M CB -0.345 32.257 32.600 0.003 0.000 1.344 275 M HN 0.170 nan 8.290 nan 0.000 0.414 276 E N 0.334 120.530 120.200 -0.005 0.000 2.097 276 E HA -0.300 4.050 4.350 0.001 0.000 0.196 276 E C 1.930 178.524 176.600 -0.009 0.000 1.000 276 E CA 1.364 57.759 56.400 -0.008 0.000 0.804 276 E CB -0.299 29.396 29.700 -0.007 0.000 0.740 276 E HN 0.508 nan 8.360 nan 0.000 0.454 277 Q N -0.072 119.724 119.800 -0.006 0.000 2.508 277 Q HA -0.094 4.246 4.340 0.001 0.000 0.214 277 Q C 1.409 177.401 176.000 -0.012 0.000 0.979 277 Q CA 0.620 56.419 55.803 -0.006 0.000 0.911 277 Q CB 0.089 28.826 28.738 -0.000 0.000 0.969 277 Q HN 0.290 nan 8.270 nan 0.000 0.504 278 M N 0.503 120.092 119.600 -0.018 0.000 2.453 278 M HA 0.063 4.544 4.480 0.001 0.000 0.239 278 M C -0.169 176.106 176.300 -0.042 0.000 1.151 278 M CA -0.136 55.144 55.300 -0.035 0.000 0.989 278 M CB 0.640 33.218 32.600 -0.036 0.000 1.548 278 M HN 0.017 nan 8.290 nan 0.000 0.479 279 Q N 0.000 119.783 119.800 -0.029 0.000 2.315 279 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 279 Q CA 0.000 55.787 55.803 -0.027 0.000 1.022 279 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 279 Q HN 0.000 nan 8.270 nan 0.000 0.481