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 1g2o_1_A DATA FIRST_RESID 7 DATA SEQUENCE DPDELARRAA QVIADRTGIG EHDVAVVLGS GWLPAVAALG SPTTVLPQAE DATA SEQUENCE LPGFVPPTAA GHAGELLSVP IGAHRVLVLA GRIHAYEGHD LRYVVHPVRA DATA SEQUENCE ARAAGAQIMV LTNAAGGLRA DLQVGQPVLI SDHLNLTARS PLVGGEFVDL DATA SEQUENCE TDAYSPRLRE LARQSDPQLA EGVYAGLPGP HYETPAEIRM LQTLGADLVG DATA SEQUENCE MSTVHETIAA RAAGAEVLGV SLVTNLAAGI TGEPLSHAEV LAAGAASATR DATA SEQUENCE MGALLADVIA RF 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.253 176.300 -0.078 0.000 2.045 7 D CA 0.000 53.958 54.000 -0.070 0.000 0.868 7 D CB 0.000 40.772 40.800 -0.047 0.000 0.688 8 P HA -0.057 nan 4.420 nan 0.000 0.216 8 P C 0.356 177.639 177.300 -0.027 0.000 1.150 8 P CA 1.071 64.122 63.100 -0.081 0.000 0.837 8 P CB 0.289 31.932 31.700 -0.095 0.000 0.786 9 D N -0.883 119.498 120.400 -0.031 0.000 2.097 9 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 9 D C 2.006 178.308 176.300 0.002 0.000 0.984 9 D CA 0.887 54.877 54.000 -0.015 0.000 0.826 9 D CB -0.596 40.189 40.800 -0.024 0.000 0.973 9 D HN 0.109 nan 8.370 nan 0.000 0.460 10 E N 0.236 120.433 120.200 -0.005 0.000 2.110 10 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 10 E C 2.013 178.628 176.600 0.025 0.000 0.988 10 E CA 0.332 56.735 56.400 0.005 0.000 0.804 10 E CB -0.138 29.558 29.700 -0.006 0.000 0.745 10 E HN 0.199 nan 8.360 nan 0.000 0.458 11 L N 0.632 121.867 121.223 0.021 0.000 2.056 11 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 11 L C 2.244 179.233 176.870 0.199 0.000 1.078 11 L CA 2.064 56.933 54.840 0.047 0.000 0.749 11 L CB -0.683 41.337 42.059 -0.066 0.000 0.901 11 L HN 0.053 nan 8.230 nan 0.000 0.433 12 A N -0.669 122.258 122.820 0.180 0.000 1.902 12 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 12 A C 2.281 179.918 177.584 0.088 0.000 1.181 12 A CA 1.303 53.425 52.037 0.142 0.000 0.623 12 A CB -0.462 18.557 19.000 0.030 0.000 0.818 12 A HN 0.384 nan 8.150 nan 0.000 0.443 13 R N -0.087 120.449 120.500 0.060 0.000 2.081 13 R HA -0.051 4.289 4.340 -0.000 0.000 0.235 13 R C 2.193 178.527 176.300 0.056 0.000 1.131 13 R CA 1.541 57.667 56.100 0.043 0.000 0.960 13 R CB -0.779 29.537 30.300 0.026 0.000 0.856 13 R HN 0.604 nan 8.270 nan 0.000 0.436 14 R N 0.247 120.789 120.500 0.070 0.000 2.081 14 R HA -0.036 4.303 4.340 -0.000 0.000 0.235 14 R C 2.279 178.636 176.300 0.094 0.000 1.131 14 R CA 1.491 57.634 56.100 0.070 0.000 0.960 14 R CB -0.414 29.926 30.300 0.067 0.000 0.856 14 R HN 0.217 nan 8.270 nan 0.000 0.436 15 A N 1.171 124.084 122.820 0.155 0.000 1.902 15 A HA -0.093 4.226 4.320 -0.000 0.000 0.217 15 A C 2.363 180.001 177.584 0.091 0.000 1.181 15 A CA 1.626 53.776 52.037 0.188 0.000 0.623 15 A CB -0.643 18.582 19.000 0.375 0.000 0.818 15 A HN 0.396 nan 8.150 nan 0.000 0.443 16 A N -0.994 121.866 122.820 0.067 0.000 1.933 16 A HA -0.177 4.142 4.320 -0.000 0.000 0.218 16 A C 2.137 179.740 177.584 0.031 0.000 1.175 16 A CA 2.101 54.158 52.037 0.033 0.000 0.628 16 A CB -0.464 18.552 19.000 0.027 0.000 0.814 16 A HN 0.535 nan 8.150 nan 0.000 0.444 17 Q N 0.030 119.851 119.800 0.036 0.000 2.084 17 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 17 Q C 1.838 177.851 176.000 0.022 0.000 0.978 17 Q CA 2.195 58.015 55.803 0.029 0.000 0.844 17 Q CB -0.616 28.139 28.738 0.028 0.000 0.898 17 Q HN 0.341 nan 8.270 nan 0.000 0.426 18 V N 0.426 120.352 119.914 0.020 0.000 2.358 18 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 18 V C 2.261 178.347 176.094 -0.012 0.000 1.047 18 V CA 1.685 63.988 62.300 0.004 0.000 1.035 18 V CB -0.548 31.276 31.823 0.000 0.000 0.658 18 V HN 0.383 nan 8.190 nan 0.000 0.452 19 I N 0.543 121.099 120.570 -0.022 0.000 2.208 19 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 19 I C 2.668 178.794 176.117 0.015 0.000 1.097 19 I CA 1.582 62.856 61.300 -0.044 0.000 1.363 19 I CB -0.572 37.378 38.000 -0.084 0.000 1.051 19 I HN 0.308 nan 8.210 nan 0.000 0.413 20 A N 0.474 123.318 122.820 0.040 0.000 1.898 20 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 20 A C 1.948 179.557 177.584 0.043 0.000 1.181 20 A CA 1.940 54.017 52.037 0.066 0.000 0.620 20 A CB -0.523 18.510 19.000 0.055 0.000 0.819 20 A HN 0.347 nan 8.150 nan 0.000 0.442 21 D N -0.581 119.833 120.400 0.025 0.000 2.144 21 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 21 D C 2.117 178.425 176.300 0.012 0.000 0.978 21 D CA 0.847 54.856 54.000 0.016 0.000 0.833 21 D CB -0.254 40.552 40.800 0.010 0.000 0.961 21 D HN 0.284 nan 8.370 nan 0.000 0.470 22 R N 0.144 120.649 120.500 0.007 0.000 2.127 22 R HA 0.012 4.352 4.340 -0.000 0.000 0.217 22 R C 2.167 178.475 176.300 0.013 0.000 1.074 22 R CA 1.146 57.246 56.100 0.000 0.000 0.991 22 R CB -0.543 29.745 30.300 -0.020 0.000 0.895 22 R HN 0.324 nan 8.270 nan 0.000 0.450 23 T N -3.525 111.050 114.554 0.036 0.000 3.057 23 T HA 0.142 4.492 4.350 -0.000 0.000 0.254 23 T C 1.426 176.160 174.700 0.055 0.000 1.094 23 T CA 0.761 62.900 62.100 0.066 0.000 1.088 23 T CB 0.419 69.379 68.868 0.152 0.000 0.934 23 T HN 0.346 nan 8.240 nan 0.000 0.497 24 G N 1.606 110.432 108.800 0.043 0.000 2.148 24 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.254 24 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.254 24 G C -0.051 174.858 174.900 0.015 0.000 0.981 24 G CA 0.160 45.274 45.100 0.023 0.000 0.670 24 G HN 0.576 nan 8.290 nan 0.000 0.528 25 I N 1.384 121.974 120.570 0.033 0.000 2.355 25 I HA 0.420 4.590 4.170 -0.000 0.000 0.288 25 I C 1.713 177.837 176.117 0.013 0.000 0.999 25 I CA -0.135 61.148 61.300 -0.029 0.000 1.163 25 I CB 0.446 38.338 38.000 -0.180 0.000 1.316 25 I HN 0.050 nan 8.210 nan 0.000 0.454 26 G N 5.222 114.017 108.800 -0.007 0.000 2.448 26 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.219 26 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.219 26 G C 0.533 175.454 174.900 0.036 0.000 1.127 26 G CA 0.439 45.549 45.100 0.017 0.000 0.766 26 G HN 0.667 nan 8.290 nan 0.000 0.552 27 E N -1.085 119.117 120.200 0.004 0.000 2.347 27 E HA 0.387 4.736 4.350 -0.000 0.000 0.285 27 E C -1.554 175.028 176.600 -0.031 0.000 0.925 27 E CA -0.760 55.665 56.400 0.041 0.000 0.779 27 E CB 1.142 30.855 29.700 0.022 0.000 1.233 27 E HN 0.250 nan 8.360 nan 0.000 0.414 28 H N 1.535 120.613 119.070 0.015 0.000 2.544 28 H HA 0.310 4.866 4.556 -0.000 0.000 0.342 28 H C -0.101 175.241 175.328 0.024 0.000 1.185 28 H CA -0.251 55.811 56.048 0.024 0.000 1.264 28 H CB 1.412 31.184 29.762 0.016 0.000 1.607 28 H HN 0.475 nan 8.280 nan 0.000 0.550 29 D N 0.250 120.734 120.400 0.139 0.000 2.431 29 D HA 0.104 4.744 4.640 -0.000 0.000 0.227 29 D C -0.228 176.084 176.300 0.019 0.000 1.030 29 D CA 0.631 54.676 54.000 0.075 0.000 0.897 29 D CB 1.137 42.009 40.800 0.120 0.000 1.058 29 D HN 0.068 nan 8.370 nan 0.000 0.500 30 V N 0.419 120.365 119.914 0.055 0.000 3.049 30 V HA 0.732 4.852 4.120 -0.000 0.000 0.309 30 V C -0.974 175.151 176.094 0.052 0.000 1.148 30 V CA -1.140 61.178 62.300 0.029 0.000 0.990 30 V CB 2.243 34.102 31.823 0.059 0.000 1.039 30 V HN 0.129 nan 8.190 nan 0.000 0.430 31 A N 2.193 125.025 122.820 0.021 0.000 2.414 31 A HA 0.939 5.259 4.320 -0.000 0.000 0.306 31 A C -1.370 176.215 177.584 0.001 0.000 1.054 31 A CA -0.608 51.431 52.037 0.003 0.000 0.724 31 A CB 2.008 20.994 19.000 -0.024 0.000 1.267 31 A HN 0.790 nan 8.150 nan 0.000 0.418 32 V N 2.181 122.091 119.914 -0.007 0.000 2.588 32 V HA 0.461 4.581 4.120 -0.000 0.000 0.304 32 V C -0.572 175.489 176.094 -0.055 0.000 1.042 32 V CA -0.579 61.703 62.300 -0.030 0.000 0.877 32 V CB 1.784 33.598 31.823 -0.015 0.000 0.996 32 V HN 0.683 nan 8.190 nan 0.000 0.425 33 V N 6.167 126.022 119.914 -0.098 0.000 2.370 33 V HA 0.432 4.552 4.120 -0.000 0.000 0.283 33 V C -0.089 175.896 176.094 -0.182 0.000 1.023 33 V CA -0.455 61.786 62.300 -0.099 0.000 0.857 33 V CB 1.519 33.286 31.823 -0.093 0.000 0.985 33 V HN 0.630 nan 8.190 nan 0.000 0.443 34 L N 5.190 126.338 121.223 -0.125 0.000 2.265 34 L HA 0.587 4.926 4.340 -0.000 0.000 0.288 34 L C 1.071 177.860 176.870 -0.134 0.000 1.058 34 L CA 0.078 54.826 54.840 -0.153 0.000 0.809 34 L CB 0.941 43.006 42.059 0.009 0.000 1.179 34 L HN 0.766 nan 8.230 nan 0.000 0.429 35 G N 1.836 110.505 108.800 -0.219 0.000 2.543 35 G HA2 0.266 4.226 3.960 -0.000 0.000 0.267 35 G HA3 0.266 4.226 3.960 -0.000 0.000 0.267 35 G C -0.312 174.643 174.900 0.091 0.000 1.406 35 G CA -0.526 44.573 45.100 -0.001 0.000 1.048 35 G HN 0.519 nan 8.290 nan 0.000 0.548 36 S N -0.674 115.196 115.700 0.283 0.000 2.546 36 S HA 0.384 4.853 4.470 -0.000 0.000 0.290 36 S C 1.391 176.168 174.600 0.295 0.000 1.290 36 S CA 1.014 59.399 58.200 0.308 0.000 1.069 36 S CB 0.621 64.141 63.200 0.533 0.000 0.846 36 S HN 1.921 nan 8.310 nan 0.000 0.495 37 G N 2.673 111.552 108.800 0.132 0.000 2.253 37 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.251 37 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.251 37 G C 0.493 175.379 174.900 -0.023 0.000 0.998 37 G CA 0.234 45.347 45.100 0.021 0.000 0.621 37 G HN 0.728 nan 8.290 nan 0.000 0.524 38 W N 0.732 122.009 121.300 -0.038 0.000 3.139 38 W HA 0.549 5.209 4.660 -0.000 0.000 0.260 38 W C 2.255 178.751 176.519 -0.039 0.000 1.312 38 W CA 0.323 57.650 57.345 -0.031 0.000 1.606 38 W CB -0.357 29.089 29.460 -0.024 0.000 1.118 38 W HN 0.332 nan 8.180 nan 0.000 0.675 39 L N 2.689 123.992 121.223 0.134 0.000 2.021 39 L HA -0.198 4.142 4.340 -0.000 0.000 0.215 39 L C -0.239 176.670 176.870 0.065 0.000 1.074 39 L CA 1.810 56.695 54.840 0.074 0.000 0.760 39 L CB -1.320 40.762 42.059 0.038 0.000 0.889 39 L HN -0.177 nan 8.230 nan 0.000 0.433 40 P HA -0.063 nan 4.420 nan 0.000 0.234 40 P C 0.836 178.154 177.300 0.029 0.000 1.167 40 P CA 1.327 64.439 63.100 0.021 0.000 0.763 40 P CB -0.028 31.669 31.700 -0.006 0.000 0.835 41 A N -0.125 122.732 122.820 0.061 0.000 2.208 41 A HA 0.049 4.369 4.320 -0.000 0.000 0.209 41 A C 2.159 179.799 177.584 0.093 0.000 1.161 41 A CA 0.311 52.396 52.037 0.080 0.000 0.782 41 A CB -1.236 17.853 19.000 0.148 0.000 0.816 41 A HN 0.105 nan 8.150 nan 0.000 0.477 42 V N -0.020 119.944 119.914 0.083 0.000 2.343 42 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 42 V C 2.714 178.837 176.094 0.048 0.000 1.051 42 V CA 2.386 64.727 62.300 0.067 0.000 1.036 42 V CB -0.631 31.225 31.823 0.055 0.000 0.654 42 V HN 0.587 nan 8.190 nan 0.000 0.451 43 A N -0.091 122.752 122.820 0.038 0.000 1.902 43 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 43 A C 2.400 179.999 177.584 0.026 0.000 1.181 43 A CA 2.048 54.101 52.037 0.028 0.000 0.623 43 A CB -1.027 17.985 19.000 0.020 0.000 0.818 43 A HN 0.889 nan 8.150 nan 0.000 0.443 44 A N -0.380 122.457 122.820 0.029 0.000 2.125 44 A HA 0.038 4.358 4.320 -0.000 0.000 0.219 44 A C 1.982 179.583 177.584 0.028 0.000 1.156 44 A CA 1.209 53.261 52.037 0.025 0.000 0.671 44 A CB -0.597 18.418 19.000 0.025 0.000 0.794 44 A HN 0.508 nan 8.150 nan 0.000 0.459 45 L N -1.593 119.653 121.223 0.037 0.000 2.201 45 L HA 0.155 4.495 4.340 -0.000 0.000 0.212 45 L C 1.371 178.257 176.870 0.028 0.000 1.105 45 L CA 0.668 55.529 54.840 0.036 0.000 0.775 45 L CB -0.715 41.371 42.059 0.044 0.000 0.913 45 L HN 0.613 nan 8.230 nan 0.000 0.440 46 G N -1.009 107.806 108.800 0.025 0.000 2.359 46 G HA2 -0.030 3.929 3.960 -0.000 0.000 0.303 46 G HA3 -0.030 3.929 3.960 -0.000 0.000 0.303 46 G C -0.941 173.972 174.900 0.021 0.000 1.293 46 G CA -0.287 44.825 45.100 0.021 0.000 0.964 46 G HN 0.038 nan 8.290 nan 0.000 0.531 47 S N 0.814 116.525 115.700 0.018 0.000 2.416 47 S HA 0.651 5.121 4.470 -0.000 0.000 0.287 47 S C -2.358 172.254 174.600 0.021 0.000 1.139 47 S CA -1.025 57.185 58.200 0.016 0.000 1.058 47 S CB 1.259 64.466 63.200 0.012 0.000 0.967 47 S HN 0.518 nan 8.310 nan 0.000 0.495 48 P HA 0.186 nan 4.420 nan 0.000 0.271 48 P C 0.979 178.293 177.300 0.024 0.000 1.216 48 P CA -0.426 62.690 63.100 0.027 0.000 0.776 48 P CB 0.704 32.418 31.700 0.023 0.000 0.881 49 T N -1.907 112.665 114.554 0.030 0.000 3.044 49 T HA 0.141 4.491 4.350 -0.000 0.000 0.250 49 T C 0.384 175.098 174.700 0.024 0.000 1.081 49 T CA 0.412 62.526 62.100 0.025 0.000 1.040 49 T CB -0.190 68.694 68.868 0.026 0.000 0.962 49 T HN 0.363 nan 8.240 nan 0.000 0.506 50 T N 1.101 115.671 114.554 0.027 0.000 3.041 50 T HA 0.600 4.950 4.350 -0.000 0.000 0.321 50 T C -1.618 173.086 174.700 0.006 0.000 1.184 50 T CA -0.602 61.508 62.100 0.017 0.000 1.050 50 T CB 2.450 71.331 68.868 0.023 0.000 1.159 50 T HN 0.030 nan 8.240 nan 0.000 0.469 51 V N 4.248 124.160 119.914 -0.004 0.000 2.623 51 V HA 0.780 4.900 4.120 -0.000 0.000 0.304 51 V C -1.152 174.929 176.094 -0.022 0.000 1.054 51 V CA -0.879 61.414 62.300 -0.011 0.000 0.882 51 V CB 1.416 33.238 31.823 -0.002 0.000 1.002 51 V HN 0.830 nan 8.190 nan 0.000 0.424 52 L N 3.358 124.556 121.223 -0.040 0.000 2.479 52 L HA 0.917 5.257 4.340 -0.000 0.000 0.255 52 L C -3.117 173.714 176.870 -0.064 0.000 1.026 52 L CA -2.221 52.589 54.840 -0.051 0.000 0.842 52 L CB 1.643 43.662 42.059 -0.066 0.000 1.444 52 L HN 0.271 nan 8.230 nan 0.000 0.409 53 P HA 0.288 nan 4.420 nan 0.000 0.276 53 P C -0.163 177.074 177.300 -0.104 0.000 1.235 53 P CA -0.212 62.857 63.100 -0.052 0.000 0.772 53 P CB 0.907 32.590 31.700 -0.028 0.000 0.871 54 Q N 2.594 122.333 119.800 -0.102 0.000 2.135 54 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 54 Q C 1.993 177.916 176.000 -0.129 0.000 0.981 54 Q CA 1.880 57.560 55.803 -0.205 0.000 0.856 54 Q CB -0.492 28.245 28.738 -0.001 0.000 0.902 54 Q HN 0.575 nan 8.270 nan 0.000 0.425 55 A N 1.213 124.024 122.820 -0.015 0.000 1.986 55 A HA -0.282 4.038 4.320 -0.000 0.000 0.220 55 A C 1.873 179.455 177.584 -0.003 0.000 1.171 55 A CA 1.691 53.741 52.037 0.022 0.000 0.640 55 A CB -0.548 18.462 19.000 0.016 0.000 0.811 55 A HN 0.469 nan 8.150 nan 0.000 0.451 56 E N -0.370 119.801 120.200 -0.049 0.000 2.153 56 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 56 E C -0.002 176.570 176.600 -0.046 0.000 0.988 56 E CA 0.116 56.488 56.400 -0.047 0.000 0.811 56 E CB -0.201 29.461 29.700 -0.063 0.000 0.746 56 E HN 0.651 nan 8.360 nan 0.000 0.466 57 L N 2.486 123.643 121.223 -0.110 0.000 2.367 57 L HA 0.217 4.557 4.340 -0.000 0.000 0.275 57 L C -2.121 174.851 176.870 0.169 0.000 1.129 57 L CA -2.032 52.764 54.840 -0.074 0.000 0.839 57 L CB 0.284 42.062 42.059 -0.468 0.000 1.133 57 L HN -0.084 nan 8.230 nan 0.000 0.453 58 P HA 0.017 nan 4.420 nan 0.000 0.264 58 P C 0.820 178.288 177.300 0.280 0.000 1.193 58 P CA 0.819 64.028 63.100 0.182 0.000 0.763 58 P CB 0.793 32.572 31.700 0.131 0.000 0.810 59 G N 2.075 110.926 108.800 0.085 0.000 2.234 59 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 59 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 59 G C -0.011 174.865 174.900 -0.039 0.000 0.987 59 G CA -0.519 44.453 45.100 -0.213 0.000 0.625 59 G HN 0.410 nan 8.290 nan 0.000 0.532 60 F N 1.570 121.569 119.950 0.082 0.000 2.413 60 F HA 0.526 5.053 4.527 -0.000 0.000 0.359 60 F C 0.919 176.698 175.800 -0.034 0.000 1.122 60 F CA -0.597 57.462 58.000 0.099 0.000 1.160 60 F CB 1.483 40.536 39.000 0.087 0.000 1.146 60 F HN -0.025 nan 8.300 nan 0.000 0.514 61 V N 7.049 126.945 119.914 -0.030 0.000 2.508 61 V HA 0.166 4.286 4.120 -0.000 0.000 0.281 61 V C -1.721 174.333 176.094 -0.067 0.000 1.041 61 V CA -1.615 60.568 62.300 -0.195 0.000 1.016 61 V CB 0.584 32.078 31.823 -0.548 0.000 0.984 61 V HN 0.495 nan 8.190 nan 0.000 0.478 62 P HA 0.216 nan 4.420 nan 0.000 0.267 62 P C -2.702 174.615 177.300 0.028 0.000 1.205 62 P CA -1.333 61.786 63.100 0.032 0.000 0.765 62 P CB 0.162 31.880 31.700 0.031 0.000 0.828 63 P HA 0.059 nan 4.420 nan 0.000 0.269 63 P C 0.846 178.200 177.300 0.089 0.000 1.209 63 P CA 0.374 63.519 63.100 0.076 0.000 0.776 63 P CB 0.276 32.060 31.700 0.140 0.000 0.876 64 T N -2.149 112.456 114.554 0.085 0.000 2.993 64 T HA 0.379 4.728 4.350 -0.000 0.000 0.260 64 T C 0.710 175.463 174.700 0.089 0.000 0.939 64 T CA -0.141 62.012 62.100 0.089 0.000 0.886 64 T CB -0.140 68.779 68.868 0.084 0.000 1.209 64 T HN 0.395 nan 8.240 nan 0.000 0.518 65 A N 1.774 124.627 122.820 0.056 0.000 2.462 65 A HA 0.736 5.056 4.320 -0.000 0.000 0.243 65 A C 0.873 178.593 177.584 0.225 0.000 1.076 65 A CA -0.135 51.928 52.037 0.043 0.000 0.773 65 A CB -0.419 18.504 19.000 -0.128 0.000 1.010 65 A HN 0.916 nan 8.150 nan 0.000 0.493 66 A N 1.322 124.295 122.820 0.255 0.000 2.546 66 A HA 0.476 4.795 4.320 -0.000 0.000 0.243 66 A C 1.557 179.444 177.584 0.505 0.000 1.063 66 A CA 0.827 53.073 52.037 0.347 0.000 0.757 66 A CB -0.746 18.465 19.000 0.352 0.000 0.991 66 A HN 2.753 nan 8.150 nan 0.000 0.503 67 G N 1.656 110.655 108.800 0.330 0.000 2.176 67 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.232 67 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.232 67 G C 0.009 174.988 174.900 0.131 0.000 0.986 67 G CA 0.283 45.522 45.100 0.232 0.000 0.643 67 G HN 1.079 nan 8.290 nan 0.000 0.522 68 H N 0.048 119.226 119.070 0.179 0.000 2.685 68 H HA 0.546 5.102 4.556 -0.000 0.000 0.307 68 H C 1.249 176.647 175.328 0.117 0.000 1.017 68 H CA 0.029 56.172 56.048 0.158 0.000 1.237 68 H CB 1.636 31.509 29.762 0.184 0.000 1.409 68 H HN 0.266 nan 8.280 nan 0.000 0.488 69 A N 2.944 125.850 122.820 0.143 0.000 1.972 69 A HA -0.023 4.297 4.320 -0.000 0.000 0.219 69 A C 1.920 179.565 177.584 0.102 0.000 1.169 69 A CA 1.204 53.304 52.037 0.105 0.000 0.635 69 A CB -0.463 18.578 19.000 0.068 0.000 0.810 69 A HN 1.000 nan 8.150 nan 0.000 0.446 70 G N -0.671 108.201 108.800 0.119 0.000 2.225 70 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.264 70 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.264 70 G C -0.267 174.664 174.900 0.052 0.000 1.060 70 G CA 0.485 45.644 45.100 0.099 0.000 0.833 70 G HN 0.679 nan 8.290 nan 0.000 0.498 71 E N -1.346 118.878 120.200 0.039 0.000 2.299 71 E HA 0.723 5.073 4.350 -0.000 0.000 0.265 71 E C -0.750 175.837 176.600 -0.022 0.000 0.911 71 E CA -1.184 55.216 56.400 0.000 0.000 0.789 71 E CB 2.310 32.015 29.700 0.008 0.000 1.246 71 E HN 0.240 nan 8.360 nan 0.000 0.427 72 L N 2.328 123.512 121.223 -0.065 0.000 2.356 72 L HA 0.456 4.796 4.340 -0.000 0.000 0.277 72 L C -1.978 174.853 176.870 -0.064 0.000 0.996 72 L CA -0.508 54.279 54.840 -0.089 0.000 0.822 72 L CB 1.023 42.971 42.059 -0.185 0.000 1.256 72 L HN 0.391 nan 8.230 nan 0.000 0.413 73 L N 3.387 124.585 121.223 -0.042 0.000 2.354 73 L HA 0.671 5.011 4.340 -0.000 0.000 0.269 73 L C -0.016 176.851 176.870 -0.005 0.000 1.005 73 L CA -0.365 54.466 54.840 -0.015 0.000 0.819 73 L CB 2.036 44.099 42.059 0.007 0.000 1.311 73 L HN 0.594 nan 8.230 nan 0.000 0.423 74 S N 1.359 117.079 115.700 0.035 0.000 2.474 74 S HA 0.830 5.300 4.470 -0.000 0.000 0.321 74 S C -0.944 173.718 174.600 0.103 0.000 1.080 74 S CA -0.429 57.843 58.200 0.120 0.000 1.106 74 S CB 0.548 63.877 63.200 0.215 0.000 0.984 74 S HN 0.348 nan 8.310 nan 0.000 0.464 75 V N 7.691 127.671 119.914 0.110 0.000 2.638 75 V HA 0.589 4.709 4.120 -0.000 0.000 0.306 75 V C -2.371 173.769 176.094 0.078 0.000 1.052 75 V CA -1.945 60.401 62.300 0.076 0.000 0.885 75 V CB 2.203 34.061 31.823 0.058 0.000 0.999 75 V HN 0.738 nan 8.190 nan 0.000 0.424 76 P HA 0.490 nan 4.420 nan 0.000 0.287 76 P C -1.015 176.309 177.300 0.040 0.000 1.294 76 P CA -0.082 63.041 63.100 0.040 0.000 0.776 76 P CB 1.110 32.818 31.700 0.014 0.000 0.889 77 I N 2.796 123.402 120.570 0.060 0.000 2.468 77 I HA 0.413 4.583 4.170 -0.000 0.000 0.284 77 I C 1.101 177.242 176.117 0.040 0.000 1.038 77 I CA -0.346 60.985 61.300 0.052 0.000 1.083 77 I CB 1.571 39.612 38.000 0.069 0.000 1.223 77 I HN 0.610 nan 8.210 nan 0.000 0.443 78 G N 5.042 113.833 108.800 -0.016 0.000 2.556 78 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.283 78 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.283 78 G C 0.626 175.438 174.900 -0.147 0.000 1.177 78 G CA 0.394 45.448 45.100 -0.077 0.000 0.978 78 G HN 0.914 nan 8.290 nan 0.000 0.554 79 A N 0.118 122.735 122.820 -0.339 0.000 2.379 79 A HA 0.513 4.832 4.320 -0.000 0.000 0.236 79 A C 0.742 178.120 177.584 -0.343 0.000 1.272 79 A CA 0.703 52.546 52.037 -0.324 0.000 0.886 79 A CB -0.203 18.606 19.000 -0.320 0.000 0.962 79 A HN 0.687 nan 8.150 nan 0.000 0.504 80 H N -0.092 118.988 119.070 0.018 0.000 2.567 80 H HA 0.474 5.030 4.556 -0.000 0.000 0.345 80 H C -0.373 174.964 175.328 0.014 0.000 1.169 80 H CA -0.617 55.447 56.048 0.028 0.000 1.227 80 H CB 0.823 30.626 29.762 0.068 0.000 1.607 80 H HN 0.027 nan 8.280 nan 0.000 0.534 81 R N 1.659 122.240 120.500 0.135 0.000 2.265 81 R HA 0.346 4.685 4.340 -0.000 0.000 0.328 81 R C -0.916 175.498 176.300 0.190 0.000 0.969 81 R CA -0.731 55.397 56.100 0.046 0.000 0.832 81 R CB 1.083 31.258 30.300 -0.208 0.000 1.139 81 R HN 0.296 nan 8.270 nan 0.000 0.457 82 V N 5.405 125.454 119.914 0.226 0.000 2.459 82 V HA 0.412 4.532 4.120 -0.000 0.000 0.295 82 V C 0.459 176.667 176.094 0.189 0.000 1.029 82 V CA -0.845 61.580 62.300 0.208 0.000 0.874 82 V CB 2.106 34.008 31.823 0.131 0.000 0.985 82 V HN 0.530 nan 8.190 nan 0.000 0.438 83 L N 5.040 126.312 121.223 0.082 0.000 2.265 83 L HA 0.484 4.824 4.340 -0.000 0.000 0.288 83 L C -0.530 176.327 176.870 -0.022 0.000 1.058 83 L CA -0.446 54.350 54.840 -0.072 0.000 0.809 83 L CB 1.519 43.460 42.059 -0.197 0.000 1.179 83 L HN 0.393 nan 8.230 nan 0.000 0.429 84 V N 5.836 125.738 119.914 -0.019 0.000 2.357 84 V HA 0.295 4.415 4.120 -0.000 0.000 0.284 84 V C 0.147 176.236 176.094 -0.009 0.000 1.018 84 V CA -0.420 61.878 62.300 -0.004 0.000 0.841 84 V CB 1.623 33.455 31.823 0.014 0.000 0.991 84 V HN 0.527 nan 8.190 nan 0.000 0.437 85 L N 4.907 126.130 121.223 -0.001 0.000 2.288 85 L HA 0.531 4.871 4.340 -0.000 0.000 0.283 85 L C 0.857 177.744 176.870 0.028 0.000 1.072 85 L CA -0.225 54.630 54.840 0.026 0.000 0.862 85 L CB 1.023 43.114 42.059 0.053 0.000 1.245 85 L HN 0.739 nan 8.230 nan 0.000 0.432 86 A N 3.745 126.585 122.820 0.034 0.000 2.671 86 A HA 0.620 4.940 4.320 -0.000 0.000 0.306 86 A C 0.782 178.409 177.584 0.072 0.000 1.473 86 A CA 0.410 52.471 52.037 0.040 0.000 1.155 86 A CB -0.524 18.499 19.000 0.038 0.000 1.123 86 A HN 0.867 nan 8.150 nan 0.000 0.545 87 G N 1.795 110.641 108.800 0.077 0.000 2.617 87 G HA2 0.297 4.257 3.960 -0.000 0.000 0.686 87 G HA3 0.297 4.257 3.960 -0.000 0.000 0.686 87 G C -0.666 174.391 174.900 0.261 0.000 1.214 87 G CA -0.395 44.844 45.100 0.231 0.000 0.796 87 G HN 1.753 nan 8.290 nan 0.000 0.654 88 R N -0.191 120.546 120.500 0.394 0.000 2.831 88 R HA 0.861 5.201 4.340 -0.000 0.000 0.266 88 R C 0.252 176.426 176.300 -0.211 0.000 1.051 88 R CA -0.845 55.267 56.100 0.020 0.000 0.943 88 R CB 1.270 31.509 30.300 -0.100 0.000 1.228 88 R HN 1.462 nan 8.270 nan 0.000 0.467 89 I N -1.922 118.469 120.570 -0.299 0.000 2.822 89 I HA 0.633 4.803 4.170 -0.000 0.000 0.312 89 I C -0.962 174.820 176.117 -0.558 0.000 1.011 89 I CA -1.244 59.889 61.300 -0.278 0.000 1.105 89 I CB 1.847 39.771 38.000 -0.126 0.000 1.291 89 I HN 0.666 nan 8.210 nan 0.000 0.474 90 H N 1.414 120.304 119.070 -0.299 0.000 2.865 90 H HA 0.628 5.184 4.556 -0.000 0.000 0.372 90 H C 0.503 175.603 175.328 -0.381 0.000 1.173 90 H CA -0.259 55.496 56.048 -0.489 0.000 1.147 90 H CB 1.927 30.942 29.762 -1.246 0.000 1.805 90 H HN 0.713 nan 8.280 nan 0.000 0.553 91 A N 1.126 123.880 122.820 -0.111 0.000 1.972 91 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 91 A C 1.475 179.038 177.584 -0.035 0.000 1.169 91 A CA 1.821 53.844 52.037 -0.023 0.000 0.635 91 A CB -1.107 17.939 19.000 0.076 0.000 0.810 91 A HN 0.802 nan 8.150 nan 0.000 0.446 92 Y N -0.313 120.008 120.300 0.036 0.000 2.569 92 Y HA 0.100 4.650 4.550 -0.000 0.000 0.293 92 Y C 1.391 177.241 175.900 -0.085 0.000 1.144 92 Y CA 0.830 58.904 58.100 -0.044 0.000 1.321 92 Y CB -0.955 37.446 38.460 -0.099 0.000 0.982 92 Y HN 0.410 nan 8.280 nan 0.000 0.558 93 E N 0.314 120.482 120.200 -0.053 0.000 2.502 93 E HA 0.180 4.530 4.350 -0.000 0.000 0.194 93 E C 1.712 178.073 176.600 -0.398 0.000 1.062 93 E CA 0.521 56.841 56.400 -0.133 0.000 0.867 93 E CB -0.146 29.490 29.700 -0.106 0.000 0.888 93 E HN 0.723 nan 8.360 nan 0.000 0.510 94 G N 1.142 109.775 108.800 -0.278 0.000 2.175 94 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.244 94 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.244 94 G C -0.160 174.591 174.900 -0.248 0.000 0.982 94 G CA 0.033 44.982 45.100 -0.252 0.000 0.641 94 G HN 0.421 nan 8.290 nan 0.000 0.527 95 H N 0.762 119.823 119.070 -0.015 0.000 2.652 95 H HA 0.464 5.020 4.556 -0.000 0.000 0.349 95 H C 0.430 175.792 175.328 0.057 0.000 1.099 95 H CA 0.071 56.123 56.048 0.008 0.000 1.417 95 H CB 0.889 30.640 29.762 -0.019 0.000 1.457 95 H HN 0.329 nan 8.280 nan 0.000 0.568 96 D N 1.523 122.083 120.400 0.267 0.000 2.472 96 D HA -0.072 4.567 4.640 -0.000 0.000 0.237 96 D C 0.976 177.324 176.300 0.081 0.000 1.141 96 D CA 0.006 54.090 54.000 0.140 0.000 0.875 96 D CB 0.818 41.701 40.800 0.137 0.000 1.192 96 D HN 0.477 nan 8.370 nan 0.000 0.450 97 L N 2.922 124.114 121.223 -0.052 0.000 2.261 97 L HA -0.143 4.196 4.340 -0.000 0.000 0.216 97 L C 2.529 179.322 176.870 -0.127 0.000 1.114 97 L CA 0.612 55.379 54.840 -0.122 0.000 0.777 97 L CB -0.561 41.331 42.059 -0.279 0.000 0.910 97 L HN 0.583 nan 8.230 nan 0.000 0.440 98 R N 0.221 120.610 120.500 -0.185 0.000 2.127 98 R HA -0.207 4.133 4.340 -0.000 0.000 0.238 98 R C 2.051 178.152 176.300 -0.332 0.000 1.134 98 R CA 1.773 57.697 56.100 -0.294 0.000 0.975 98 R CB -0.302 29.739 30.300 -0.431 0.000 0.865 98 R HN 0.361 nan 8.270 nan 0.000 0.447 99 Y N -0.452 119.785 120.300 -0.105 0.000 2.314 99 Y HA -0.087 4.463 4.550 -0.000 0.000 0.294 99 Y C 2.448 178.262 175.900 -0.143 0.000 1.119 99 Y CA 0.680 58.693 58.100 -0.146 0.000 1.179 99 Y CB 0.006 38.365 38.460 -0.169 0.000 1.025 99 Y HN -0.195 nan 8.280 nan 0.000 0.541 100 V N -0.095 119.838 119.914 0.031 0.000 2.407 100 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 100 V C 2.051 178.103 176.094 -0.071 0.000 1.055 100 V CA 1.962 64.243 62.300 -0.032 0.000 1.049 100 V CB -0.717 31.098 31.823 -0.012 0.000 0.662 100 V HN 0.465 nan 8.190 nan 0.000 0.455 101 V N -2.426 117.447 119.914 -0.069 0.000 3.647 101 V HA 0.081 4.201 4.120 -0.000 0.000 0.279 101 V C 2.145 178.170 176.094 -0.115 0.000 1.314 101 V CA 1.157 63.408 62.300 -0.082 0.000 1.125 101 V CB -0.938 30.849 31.823 -0.061 0.000 0.907 101 V HN 0.593 nan 8.190 nan 0.000 0.434 102 H N 2.586 121.513 119.070 -0.238 0.000 2.352 102 H HA -0.005 4.550 4.556 -0.000 0.000 0.299 102 H C -0.273 174.829 175.328 -0.377 0.000 1.097 102 H CA 2.751 58.617 56.048 -0.304 0.000 1.311 102 H CB -1.275 28.273 29.762 -0.358 0.000 1.377 102 H HN 0.377 nan 8.280 nan 0.000 0.504 103 P HA -0.171 nan 4.420 nan 0.000 0.215 103 P C 1.820 178.971 177.300 -0.249 0.000 1.153 103 P CA 1.543 64.325 63.100 -0.531 0.000 0.853 103 P CB 0.015 31.545 31.700 -0.283 0.000 0.788 104 V N -0.391 119.407 119.914 -0.194 0.000 2.427 104 V HA -0.225 3.894 4.120 -0.000 0.000 0.248 104 V C 2.446 178.457 176.094 -0.139 0.000 1.051 104 V CA 1.783 64.004 62.300 -0.131 0.000 1.048 104 V CB -0.915 30.845 31.823 -0.105 0.000 0.666 104 V HN 0.064 nan 8.190 nan 0.000 0.456 105 R N -0.081 120.314 120.500 -0.176 0.000 2.092 105 R HA -0.065 4.275 4.340 -0.000 0.000 0.231 105 R C 2.425 178.631 176.300 -0.158 0.000 1.119 105 R CA 1.363 57.377 56.100 -0.143 0.000 0.970 105 R CB -0.528 29.704 30.300 -0.113 0.000 0.864 105 R HN 0.530 nan 8.270 nan 0.000 0.440 106 A N 1.224 123.875 122.820 -0.283 0.000 1.902 106 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 106 A C 2.360 179.898 177.584 -0.077 0.000 1.181 106 A CA 1.632 53.555 52.037 -0.191 0.000 0.623 106 A CB -0.639 18.223 19.000 -0.231 0.000 0.818 106 A HN 0.387 nan 8.150 nan 0.000 0.443 107 A N -0.138 122.638 122.820 -0.075 0.000 1.902 107 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 107 A C 2.187 179.747 177.584 -0.041 0.000 1.181 107 A CA 2.166 54.172 52.037 -0.051 0.000 0.623 107 A CB -0.451 18.519 19.000 -0.050 0.000 0.818 107 A HN 0.491 nan 8.150 nan 0.000 0.443 108 R N 0.123 120.590 120.500 -0.054 0.000 2.081 108 R HA -0.026 4.313 4.340 -0.000 0.000 0.235 108 R C 2.098 178.382 176.300 -0.026 0.000 1.131 108 R CA 1.893 57.967 56.100 -0.043 0.000 0.960 108 R CB -0.770 29.497 30.300 -0.056 0.000 0.856 108 R HN 0.382 nan 8.270 nan 0.000 0.436 109 A N -0.070 122.734 122.820 -0.028 0.000 2.070 109 A HA 0.038 4.358 4.320 -0.000 0.000 0.220 109 A C 2.094 179.682 177.584 0.007 0.000 1.159 109 A CA 1.451 53.482 52.037 -0.010 0.000 0.656 109 A CB -0.671 18.325 19.000 -0.007 0.000 0.800 109 A HN 0.468 nan 8.150 nan 0.000 0.453 110 A N -2.053 120.772 122.820 0.009 0.000 2.238 110 A HA 0.428 4.747 4.320 -0.000 0.000 0.208 110 A C 1.702 179.329 177.584 0.071 0.000 1.177 110 A CA 1.199 53.260 52.037 0.040 0.000 0.804 110 A CB -0.692 18.316 19.000 0.012 0.000 0.823 110 A HN 1.741 nan 8.150 nan 0.000 0.482 111 G N -2.027 106.796 108.800 0.038 0.000 2.218 111 G HA2 0.112 4.072 3.960 -0.000 0.000 0.216 111 G HA3 0.112 4.072 3.960 -0.000 0.000 0.216 111 G C 0.459 175.376 174.900 0.028 0.000 0.994 111 G CA -0.025 45.098 45.100 0.038 0.000 0.637 111 G HN 1.559 nan 8.290 nan 0.000 0.505 112 A N 0.410 123.244 122.820 0.025 0.000 2.484 112 A HA 0.605 4.925 4.320 -0.000 0.000 0.268 112 A C 0.991 178.554 177.584 -0.036 0.000 1.114 112 A CA 1.038 53.076 52.037 0.002 0.000 0.780 112 A CB 0.174 19.173 19.000 -0.002 0.000 1.061 112 A HN 0.512 nan 8.150 nan 0.000 0.505 113 Q N 1.664 121.431 119.800 -0.055 0.000 2.282 113 Q HA 0.341 4.681 4.340 -0.000 0.000 0.206 113 Q C -0.636 175.287 176.000 -0.130 0.000 0.878 113 Q CA 0.436 56.190 55.803 -0.081 0.000 0.944 113 Q CB 0.451 29.147 28.738 -0.070 0.000 1.100 113 Q HN 0.809 nan 8.270 nan 0.000 0.509 114 I N 1.316 121.798 120.570 -0.146 0.000 2.499 114 I HA 0.342 4.512 4.170 -0.000 0.000 0.288 114 I C -0.941 175.093 176.117 -0.138 0.000 1.048 114 I CA -0.704 60.466 61.300 -0.216 0.000 1.062 114 I CB 1.803 39.568 38.000 -0.392 0.000 1.238 114 I HN -0.036 nan 8.210 nan 0.000 0.426 115 M N 6.520 126.041 119.600 -0.132 0.000 2.167 115 M HA 0.420 4.900 4.480 -0.000 0.000 0.333 115 M C -0.715 175.548 176.300 -0.061 0.000 1.030 115 M CA -0.794 54.456 55.300 -0.085 0.000 0.963 115 M CB 1.785 34.329 32.600 -0.095 0.000 1.589 115 M HN 0.137 nan 8.290 nan 0.000 0.431 116 V N 5.729 125.631 119.914 -0.021 0.000 2.311 116 V HA 0.407 4.527 4.120 -0.000 0.000 0.275 116 V C -0.020 176.023 176.094 -0.084 0.000 1.022 116 V CA -0.480 61.816 62.300 -0.005 0.000 0.830 116 V CB 0.976 32.834 31.823 0.057 0.000 1.012 116 V HN 0.676 nan 8.190 nan 0.000 0.452 117 L N 5.832 126.999 121.223 -0.094 0.000 2.265 117 L HA 0.567 4.907 4.340 -0.000 0.000 0.289 117 L C 0.604 177.326 176.870 -0.247 0.000 1.033 117 L CA -0.174 54.578 54.840 -0.147 0.000 0.814 117 L CB 1.549 43.555 42.059 -0.088 0.000 1.203 117 L HN 0.725 nan 8.230 nan 0.000 0.423 118 T N 0.471 114.768 114.554 -0.428 0.000 2.945 118 T HA 0.637 4.987 4.350 -0.000 0.000 0.286 118 T C -0.469 173.922 174.700 -0.514 0.000 1.025 118 T CA -0.769 60.892 62.100 -0.732 0.000 1.039 118 T CB 2.230 70.021 68.868 -1.795 0.000 1.068 118 T HN 0.811 nan 8.240 nan 0.000 0.497 119 N N -0.397 118.148 118.700 -0.259 0.000 3.116 119 N HA 0.510 5.249 4.740 -0.000 0.000 0.244 119 N C -1.710 174.062 175.510 0.435 0.000 1.485 119 N CA -1.377 51.728 53.050 0.093 0.000 0.884 119 N CB 1.518 40.046 38.487 0.067 0.000 1.415 119 N HN 0.909 nan 8.380 nan 0.000 0.524 120 A N -0.059 123.013 122.820 0.420 0.000 2.292 120 A HA 0.843 5.163 4.320 -0.000 0.000 0.319 120 A C -0.620 177.169 177.584 0.342 0.000 1.206 120 A CA -0.326 51.940 52.037 0.380 0.000 0.835 120 A CB 0.816 20.021 19.000 0.341 0.000 1.164 120 A HN 0.923 nan 8.150 nan 0.000 0.505 121 A N 1.536 124.528 122.820 0.287 0.000 2.515 121 A HA 0.836 5.155 4.320 -0.000 0.000 0.296 121 A C 0.183 177.864 177.584 0.162 0.000 1.094 121 A CA -0.114 52.083 52.037 0.266 0.000 0.718 121 A CB 1.275 20.481 19.000 0.343 0.000 1.307 121 A HN 1.778 nan 8.150 nan 0.000 0.408 122 G N -0.126 108.744 108.800 0.116 0.000 2.372 122 G HA2 0.516 4.476 3.960 -0.000 0.000 0.283 122 G HA3 0.516 4.476 3.960 -0.000 0.000 0.283 122 G C 0.286 175.214 174.900 0.047 0.000 1.177 122 G CA 0.224 45.359 45.100 0.059 0.000 0.842 122 G HN 1.210 nan 8.290 nan 0.000 0.503 123 G N 0.405 109.224 108.800 0.032 0.000 2.325 123 G HA2 0.443 4.403 3.960 -0.000 0.000 0.298 123 G HA3 0.443 4.403 3.960 -0.000 0.000 0.298 123 G C 0.420 175.328 174.900 0.013 0.000 1.134 123 G CA -0.474 44.644 45.100 0.029 0.000 0.876 123 G HN 0.427 nan 8.290 nan 0.000 0.452 124 L N 1.517 122.747 121.223 0.012 0.000 2.500 124 L HA 0.333 4.673 4.340 -0.000 0.000 0.219 124 L C 1.824 178.697 176.870 0.006 0.000 1.057 124 L CA 0.294 55.137 54.840 0.005 0.000 0.854 124 L CB -0.091 41.968 42.059 -0.001 0.000 1.078 124 L HN 0.397 nan 8.230 nan 0.000 0.480 125 R N 0.321 120.828 120.500 0.011 0.000 2.340 125 R HA 0.285 4.624 4.340 -0.000 0.000 0.300 125 R C 1.273 177.578 176.300 0.008 0.000 1.069 125 R CA 0.438 56.544 56.100 0.010 0.000 0.984 125 R CB 1.280 31.588 30.300 0.013 0.000 1.003 125 R HN 0.185 nan 8.270 nan 0.000 0.459 126 A N 3.553 126.376 122.820 0.006 0.000 2.042 126 A HA -0.262 4.058 4.320 -0.000 0.000 0.222 126 A C 1.337 178.924 177.584 0.004 0.000 1.167 126 A CA 2.233 54.272 52.037 0.004 0.000 0.649 126 A CB -0.533 18.469 19.000 0.003 0.000 0.809 126 A HN 0.942 nan 8.150 nan 0.000 0.457 127 D N -1.271 119.133 120.400 0.007 0.000 2.355 127 D HA 0.163 4.803 4.640 -0.000 0.000 0.218 127 D C 0.449 176.754 176.300 0.009 0.000 1.004 127 D CA -0.019 53.985 54.000 0.007 0.000 0.880 127 D CB -0.251 40.554 40.800 0.009 0.000 0.911 127 D HN 0.426 nan 8.370 nan 0.000 0.528 128 L N 0.990 122.219 121.223 0.010 0.000 2.326 128 L HA 0.346 4.686 4.340 -0.000 0.000 0.278 128 L C 0.206 177.080 176.870 0.007 0.000 1.092 128 L CA -0.484 54.364 54.840 0.013 0.000 0.810 128 L CB 1.211 43.282 42.059 0.021 0.000 1.153 128 L HN 0.092 nan 8.230 nan 0.000 0.439 129 Q N 1.622 121.425 119.800 0.005 0.000 2.387 129 Q HA 0.460 4.800 4.340 -0.000 0.000 0.273 129 Q C -0.939 175.057 176.000 -0.005 0.000 1.089 129 Q CA -1.062 54.739 55.803 -0.003 0.000 0.824 129 Q CB 2.967 31.701 28.738 -0.006 0.000 1.367 129 Q HN 0.322 nan 8.270 nan 0.000 0.443 130 V N 1.416 121.322 119.914 -0.012 0.000 2.599 130 V HA 0.169 4.289 4.120 -0.000 0.000 0.300 130 V C 1.264 177.341 176.094 -0.029 0.000 1.034 130 V CA 1.914 64.203 62.300 -0.018 0.000 1.115 130 V CB 0.298 32.106 31.823 -0.025 0.000 0.934 130 V HN 1.137 nan 8.190 nan 0.000 0.485 131 G N 3.360 112.137 108.800 -0.039 0.000 2.176 131 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.232 131 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.232 131 G C 0.237 175.101 174.900 -0.061 0.000 0.986 131 G CA 0.313 45.374 45.100 -0.065 0.000 0.643 131 G HN 0.817 nan 8.290 nan 0.000 0.522 132 Q N 1.715 121.498 119.800 -0.028 0.000 2.267 132 Q HA 0.530 4.870 4.340 -0.000 0.000 0.255 132 Q C -2.387 173.620 176.000 0.012 0.000 0.923 132 Q CA -2.077 53.720 55.803 -0.011 0.000 0.925 132 Q CB 1.800 30.541 28.738 0.004 0.000 1.195 132 Q HN 0.290 nan 8.270 nan 0.000 0.417 133 P HA 0.125 nan 4.420 nan 0.000 0.285 133 P C -1.137 176.217 177.300 0.090 0.000 1.259 133 P CA -0.266 62.882 63.100 0.079 0.000 0.794 133 P CB 1.313 33.060 31.700 0.079 0.000 0.940 134 V N 4.611 124.596 119.914 0.118 0.000 2.577 134 V HA 0.266 4.386 4.120 -0.000 0.000 0.303 134 V C 0.510 176.653 176.094 0.081 0.000 1.042 134 V CA -0.845 61.507 62.300 0.087 0.000 0.872 134 V CB 1.828 33.699 31.823 0.079 0.000 0.998 134 V HN 0.413 nan 8.190 nan 0.000 0.423 135 L N 5.011 126.269 121.223 0.059 0.000 2.416 135 L HA 0.407 4.747 4.340 -0.000 0.000 0.272 135 L C -0.080 176.781 176.870 -0.016 0.000 1.161 135 L CA -0.084 54.780 54.840 0.040 0.000 0.845 135 L CB 0.688 42.776 42.059 0.049 0.000 1.119 135 L HN 0.481 nan 8.230 nan 0.000 0.464 136 I N 2.343 122.860 120.570 -0.089 0.000 2.337 136 I HA -0.004 4.166 4.170 -0.000 0.000 0.291 136 I C 1.274 177.202 176.117 -0.316 0.000 1.046 136 I CA 0.088 61.226 61.300 -0.271 0.000 1.324 136 I CB 1.411 39.085 38.000 -0.543 0.000 1.409 136 I HN 0.800 nan 8.210 nan 0.000 0.494 137 S N 3.254 118.836 115.700 -0.198 0.000 2.446 137 S HA 0.073 4.543 4.470 -0.000 0.000 0.225 137 S C 0.443 174.983 174.600 -0.100 0.000 1.016 137 S CA 0.222 58.367 58.200 -0.092 0.000 0.943 137 S CB 0.233 63.415 63.200 -0.029 0.000 0.786 137 S HN 0.736 nan 8.310 nan 0.000 0.508 138 D N -0.516 119.750 120.400 -0.224 0.000 2.769 138 D HA 0.287 4.927 4.640 -0.000 0.000 0.309 138 D C -1.538 174.719 176.300 -0.071 0.000 1.315 138 D CA -0.493 53.453 54.000 -0.090 0.000 0.780 138 D CB 1.186 41.992 40.800 0.010 0.000 1.312 138 D HN 0.506 nan 8.370 nan 0.000 0.437 139 H N -1.019 118.116 119.070 0.110 0.000 2.977 139 H HA 0.704 5.260 4.556 -0.000 0.000 0.350 139 H C -1.123 174.275 175.328 0.117 0.000 1.238 139 H CA -1.027 55.107 56.048 0.142 0.000 1.124 139 H CB 1.403 31.333 29.762 0.281 0.000 1.866 139 H HN 0.196 nan 8.280 nan 0.000 0.550 140 L N 2.553 123.975 121.223 0.332 0.000 2.342 140 L HA 0.198 4.538 4.340 -0.000 0.000 0.276 140 L C -0.206 176.699 176.870 0.057 0.000 0.997 140 L CA -0.863 54.089 54.840 0.187 0.000 0.838 140 L CB 1.449 43.552 42.059 0.073 0.000 1.224 140 L HN 0.586 nan 8.230 nan 0.000 0.416 141 N N 4.783 123.516 118.700 0.055 0.000 2.439 141 N HA 0.215 4.955 4.740 -0.000 0.000 0.243 141 N C -0.166 175.335 175.510 -0.016 0.000 1.088 141 N CA -0.082 52.916 53.050 -0.087 0.000 0.940 141 N CB 0.720 39.174 38.487 -0.055 0.000 1.180 141 N HN 0.610 nan 8.380 nan 0.000 0.505 142 L N 2.791 123.992 121.223 -0.036 0.000 2.984 142 L HA 0.165 4.505 4.340 -0.000 0.000 0.246 142 L C 1.502 178.378 176.870 0.011 0.000 1.268 142 L CA -0.062 54.776 54.840 -0.004 0.000 1.054 142 L CB -0.075 41.976 42.059 -0.014 0.000 1.393 142 L HN 0.534 nan 8.230 nan 0.000 0.532 143 T N -3.985 110.584 114.554 0.024 0.000 3.044 143 T HA 0.235 4.585 4.350 -0.000 0.000 0.250 143 T C 1.310 176.065 174.700 0.092 0.000 1.081 143 T CA 0.480 62.623 62.100 0.072 0.000 1.040 143 T CB 0.449 69.400 68.868 0.138 0.000 0.962 143 T HN 0.293 nan 8.240 nan 0.000 0.506 144 A N 0.773 123.642 122.820 0.082 0.000 2.887 144 A HA -0.177 4.142 4.320 -0.000 0.000 0.257 144 A C 0.466 178.101 177.584 0.084 0.000 1.372 144 A CA 1.227 53.308 52.037 0.073 0.000 0.879 144 A CB -2.288 16.745 19.000 0.055 0.000 1.082 144 A HN 0.725 nan 8.150 nan 0.000 0.703 145 R N -1.249 119.333 120.500 0.136 0.000 2.888 145 R HA 0.844 5.184 4.340 -0.000 0.000 0.264 145 R C -0.359 176.042 176.300 0.169 0.000 1.045 145 R CA 0.061 56.227 56.100 0.110 0.000 0.962 145 R CB 1.891 32.221 30.300 0.050 0.000 1.210 145 R HN 0.643 nan 8.270 nan 0.000 0.479 146 S N 0.028 115.741 115.700 0.022 0.000 2.536 146 S HA 0.400 4.870 4.470 -0.000 0.000 0.271 146 S C -2.320 172.213 174.600 -0.111 0.000 1.134 146 S CA -1.351 56.875 58.200 0.044 0.000 0.897 146 S CB 1.798 65.031 63.200 0.055 0.000 1.094 146 S HN 0.516 nan 8.310 nan 0.000 0.473 147 P HA 0.210 nan 4.420 nan 0.000 0.245 147 P C -0.152 177.092 177.300 -0.094 0.000 1.206 147 P CA 0.147 63.163 63.100 -0.140 0.000 0.781 147 P CB 0.050 31.699 31.700 -0.084 0.000 0.994 148 L N 0.957 122.142 121.223 -0.063 0.000 2.357 148 L HA 0.429 4.769 4.340 -0.000 0.000 0.273 148 L C 0.410 177.229 176.870 -0.085 0.000 1.080 148 L CA -1.124 53.671 54.840 -0.075 0.000 0.803 148 L CB 1.695 43.715 42.059 -0.066 0.000 1.174 148 L HN -0.247 nan 8.230 nan 0.000 0.443 149 V N -0.793 119.060 119.914 -0.101 0.000 2.709 149 V HA 1.022 5.142 4.120 -0.000 0.000 0.308 149 V C 0.149 176.169 176.094 -0.122 0.000 1.062 149 V CA 0.025 62.267 62.300 -0.097 0.000 0.901 149 V CB 0.868 32.639 31.823 -0.086 0.000 1.003 149 V HN 1.077 nan 8.190 nan 0.000 0.425 150 G N 2.940 111.667 108.800 -0.121 0.000 2.660 150 G HA2 0.201 4.161 3.960 -0.000 0.000 0.215 150 G HA3 0.201 4.161 3.960 -0.000 0.000 0.215 150 G C 0.439 175.163 174.900 -0.294 0.000 1.345 150 G CA -0.086 44.923 45.100 -0.151 0.000 0.877 150 G HN 2.188 nan 8.290 nan 0.000 0.549 151 G N -0.046 108.529 108.800 -0.376 0.000 3.353 151 G HA2 0.443 4.403 3.960 -0.000 0.000 0.247 151 G HA3 0.443 4.403 3.960 -0.000 0.000 0.247 151 G C 0.341 174.584 174.900 -1.095 0.000 1.025 151 G CA 0.509 45.073 45.100 -0.894 0.000 1.863 151 G HN 0.627 nan 8.290 nan 0.000 0.635 152 E N 1.089 120.841 120.200 -0.747 0.000 1.932 152 E HA 0.139 4.489 4.350 -0.000 0.000 0.259 152 E C -0.656 175.712 176.600 -0.385 0.000 1.099 152 E CA -0.537 55.601 56.400 -0.438 0.000 0.970 152 E CB 0.237 29.800 29.700 -0.228 0.000 1.143 152 E HN 0.297 nan 8.360 nan 0.000 0.441 153 F N 1.705 121.652 119.950 -0.006 0.000 2.619 153 F HA 0.087 4.614 4.527 -0.000 0.000 0.350 153 F C 0.332 176.129 175.800 -0.006 0.000 1.259 153 F CA -0.582 57.416 58.000 -0.003 0.000 1.204 153 F CB -0.150 38.849 39.000 -0.002 0.000 1.556 153 F HN 0.016 nan 8.300 nan 0.000 0.650 154 V N 1.740 121.720 119.914 0.110 0.000 2.461 154 V HA 0.051 4.171 4.120 -0.000 0.000 0.275 154 V C 0.210 176.340 176.094 0.060 0.000 1.047 154 V CA -0.832 61.504 62.300 0.059 0.000 0.955 154 V CB 1.279 33.111 31.823 0.016 0.000 0.988 154 V HN 0.490 nan 8.190 nan 0.000 0.471 155 D N 3.945 124.368 120.400 0.038 0.000 2.350 155 D HA 0.260 4.900 4.640 -0.000 0.000 0.249 155 D C 0.303 176.600 176.300 -0.004 0.000 1.119 155 D CA -0.033 53.980 54.000 0.022 0.000 0.886 155 D CB 0.815 41.621 40.800 0.011 0.000 1.195 155 D HN 0.476 nan 8.370 nan 0.000 0.437 156 L N 3.567 124.785 121.223 -0.008 0.000 3.141 156 L HA 0.156 4.495 4.340 -0.000 0.000 0.267 156 L C 1.529 178.371 176.870 -0.046 0.000 1.281 156 L CA -0.248 54.566 54.840 -0.044 0.000 1.037 156 L CB 0.202 42.236 42.059 -0.042 0.000 1.407 156 L HN 0.514 nan 8.230 nan 0.000 0.566 157 T N -0.660 113.878 114.554 -0.028 0.000 2.674 157 T HA -0.118 4.232 4.350 -0.000 0.000 0.265 157 T C 0.733 175.422 174.700 -0.018 0.000 1.039 157 T CA 1.353 63.442 62.100 -0.018 0.000 1.150 157 T CB 0.016 68.877 68.868 -0.010 0.000 0.864 157 T HN 0.231 nan 8.240 nan 0.000 0.427 158 D N 0.468 120.850 120.400 -0.029 0.000 3.068 158 D HA 0.534 5.174 4.640 -0.000 0.000 0.327 158 D C 1.069 177.332 176.300 -0.063 0.000 1.361 158 D CA -0.112 53.876 54.000 -0.021 0.000 0.877 158 D CB 0.600 41.390 40.800 -0.018 0.000 1.088 158 D HN 0.231 nan 8.370 nan 0.000 0.489 159 A N 0.040 122.799 122.820 -0.102 0.000 1.917 159 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 159 A C 0.526 177.850 177.584 -0.434 0.000 1.182 159 A CA 1.172 53.044 52.037 -0.275 0.000 0.633 159 A CB -0.387 18.394 19.000 -0.365 0.000 0.819 159 A HN 0.338 nan 8.150 nan 0.000 0.448 160 Y N 0.334 120.588 120.300 -0.076 0.000 2.717 160 Y HA 0.421 4.971 4.550 -0.000 0.000 0.329 160 Y C 0.881 176.753 175.900 -0.047 0.000 1.017 160 Y CA -0.585 57.482 58.100 -0.055 0.000 1.275 160 Y CB 0.644 39.081 38.460 -0.039 0.000 1.109 160 Y HN 0.140 nan 8.280 nan 0.000 0.511 161 S N 4.665 120.364 115.700 -0.002 0.000 3.074 161 S HA -0.088 4.382 4.470 -0.000 0.000 0.359 161 S C -1.427 173.187 174.600 0.023 0.000 1.207 161 S CA -0.721 57.469 58.200 -0.015 0.000 1.061 161 S CB 0.501 63.659 63.200 -0.071 0.000 0.769 161 S HN 0.450 nan 8.310 nan 0.000 0.512 162 P HA -0.107 nan 4.420 nan 0.000 0.217 162 P C 1.776 179.095 177.300 0.030 0.000 1.150 162 P CA 0.542 63.661 63.100 0.032 0.000 0.832 162 P CB 0.082 31.796 31.700 0.023 0.000 0.787 163 R N 0.221 120.729 120.500 0.014 0.000 2.083 163 R HA -0.107 4.232 4.340 -0.000 0.000 0.237 163 R C 2.070 178.394 176.300 0.039 0.000 1.137 163 R CA 1.508 57.619 56.100 0.018 0.000 0.951 163 R CB -1.198 29.099 30.300 -0.005 0.000 0.851 163 R HN 0.234 nan 8.270 nan 0.000 0.434 164 L N -0.079 121.155 121.223 0.018 0.000 2.141 164 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 164 L C 2.662 179.611 176.870 0.132 0.000 1.094 164 L CA 1.290 56.170 54.840 0.066 0.000 0.763 164 L CB -0.340 41.696 42.059 -0.039 0.000 0.908 164 L HN 0.146 nan 8.230 nan 0.000 0.437 165 R N -0.496 120.059 120.500 0.092 0.000 2.115 165 R HA -0.127 4.213 4.340 -0.000 0.000 0.230 165 R C 2.318 178.668 176.300 0.082 0.000 1.111 165 R CA 0.688 56.842 56.100 0.091 0.000 0.976 165 R CB -0.132 30.211 30.300 0.072 0.000 0.870 165 R HN 0.187 nan 8.270 nan 0.000 0.445 166 E N 1.021 121.264 120.200 0.073 0.000 2.072 166 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 166 E C 1.889 178.535 176.600 0.076 0.000 0.985 166 E CA 1.108 57.546 56.400 0.063 0.000 0.801 166 E CB 0.019 29.750 29.700 0.051 0.000 0.750 166 E HN 0.309 nan 8.360 nan 0.000 0.452 167 L N 0.093 121.380 121.223 0.107 0.000 2.083 167 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 167 L C 2.599 179.529 176.870 0.102 0.000 1.083 167 L CA 1.097 56.012 54.840 0.125 0.000 0.752 167 L CB -0.516 41.676 42.059 0.221 0.000 0.899 167 L HN 0.078 nan 8.230 nan 0.000 0.433 168 A N 0.105 122.996 122.820 0.118 0.000 1.902 168 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 168 A C 2.349 179.968 177.584 0.060 0.000 1.181 168 A CA 1.748 53.837 52.037 0.086 0.000 0.623 168 A CB -0.481 18.582 19.000 0.106 0.000 0.818 168 A HN 0.256 nan 8.150 nan 0.000 0.443 169 R N -0.293 120.243 120.500 0.060 0.000 2.152 169 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 169 R C 2.231 178.553 176.300 0.037 0.000 1.117 169 R CA 1.589 57.716 56.100 0.045 0.000 0.981 169 R CB -0.345 29.980 30.300 0.043 0.000 0.870 169 R HN 0.714 nan 8.270 nan 0.000 0.451 170 Q N -1.326 118.498 119.800 0.040 0.000 2.172 170 Q HA -0.088 4.251 4.340 -0.000 0.000 0.200 170 Q C 1.954 177.968 176.000 0.022 0.000 0.964 170 Q CA 1.569 57.391 55.803 0.031 0.000 0.855 170 Q CB 0.063 28.823 28.738 0.037 0.000 0.918 170 Q HN 0.268 nan 8.270 nan 0.000 0.444 171 S N 0.175 115.887 115.700 0.020 0.000 2.377 171 S HA -0.107 4.363 4.470 -0.000 0.000 0.223 171 S C 0.291 174.899 174.600 0.013 0.000 1.030 171 S CA 0.959 59.164 58.200 0.009 0.000 0.970 171 S CB 0.253 63.453 63.200 -0.000 0.000 0.830 171 S HN 0.238 nan 8.310 nan 0.000 0.473 172 D N -0.368 120.045 120.400 0.021 0.000 2.336 172 D HA 0.410 5.050 4.640 -0.000 0.000 0.248 172 D C -2.385 173.929 176.300 0.024 0.000 1.326 172 D CA -1.953 52.059 54.000 0.021 0.000 0.973 172 D CB 1.689 42.503 40.800 0.022 0.000 1.255 172 D HN -0.039 nan 8.370 nan 0.000 0.558 173 P HA -0.167 nan 4.420 nan 0.000 0.218 173 P C 1.208 178.520 177.300 0.021 0.000 1.146 173 P CA 1.191 64.304 63.100 0.021 0.000 0.813 173 P CB 0.155 31.866 31.700 0.017 0.000 0.778 174 Q N -0.798 119.013 119.800 0.019 0.000 2.435 174 Q HA -0.019 4.321 4.340 -0.000 0.000 0.207 174 Q C 0.512 176.525 176.000 0.022 0.000 0.956 174 Q CA 0.243 56.056 55.803 0.018 0.000 0.917 174 Q CB -0.765 27.981 28.738 0.013 0.000 0.997 174 Q HN 0.226 nan 8.270 nan 0.000 0.497 175 L N 2.216 123.456 121.223 0.028 0.000 2.601 175 L HA 0.052 4.392 4.340 -0.000 0.000 0.277 175 L C 0.419 177.310 176.870 0.034 0.000 1.219 175 L CA -0.215 54.647 54.840 0.036 0.000 0.915 175 L CB 0.221 42.308 42.059 0.047 0.000 1.160 175 L HN 0.267 nan 8.230 nan 0.000 0.494 176 A N 4.843 127.683 122.820 0.034 0.000 2.252 176 A HA 0.638 4.958 4.320 -0.000 0.000 0.305 176 A C -0.244 177.359 177.584 0.033 0.000 1.097 176 A CA -0.501 51.553 52.037 0.030 0.000 0.849 176 A CB 0.786 19.802 19.000 0.027 0.000 1.142 176 A HN 0.771 nan 8.150 nan 0.000 0.499 177 E N -1.307 118.908 120.200 0.026 0.000 2.336 177 E HA 0.646 4.996 4.350 -0.000 0.000 0.267 177 E C -0.354 176.255 176.600 0.016 0.000 0.906 177 E CA -0.761 55.650 56.400 0.019 0.000 0.781 177 E CB 2.458 32.167 29.700 0.014 0.000 1.261 177 E HN 0.967 nan 8.360 nan 0.000 0.436 178 G N -0.151 108.652 108.800 0.006 0.000 2.601 178 G HA2 0.381 4.341 3.960 -0.000 0.000 0.291 178 G HA3 0.381 4.341 3.960 -0.000 0.000 0.291 178 G C -1.468 173.433 174.900 0.003 0.000 1.456 178 G CA -0.603 44.506 45.100 0.014 0.000 0.804 178 G HN 0.286 nan 8.290 nan 0.000 0.499 179 V N 1.087 121.012 119.914 0.018 0.000 2.461 179 V HA 0.347 4.467 4.120 -0.000 0.000 0.275 179 V C -0.484 175.659 176.094 0.082 0.000 1.047 179 V CA -0.448 61.870 62.300 0.029 0.000 0.955 179 V CB 0.972 32.813 31.823 0.030 0.000 0.988 179 V HN 0.658 nan 8.190 nan 0.000 0.471 180 Y N 4.578 124.852 120.300 -0.042 0.000 2.326 180 Y HA 0.642 5.192 4.550 -0.000 0.000 0.337 180 Y C 0.289 176.203 175.900 0.023 0.000 1.023 180 Y CA -0.649 57.444 58.100 -0.011 0.000 1.143 180 Y CB 1.031 39.468 38.460 -0.038 0.000 1.183 180 Y HN 0.693 nan 8.280 nan 0.000 0.485 181 A N 4.768 127.315 122.820 -0.454 0.000 2.260 181 A HA 0.631 4.950 4.320 -0.000 0.000 0.314 181 A C 0.090 177.302 177.584 -0.621 0.000 1.257 181 A CA -0.151 51.675 52.037 -0.350 0.000 0.871 181 A CB -0.006 18.868 19.000 -0.210 0.000 1.166 181 A HN 1.045 nan 8.150 nan 0.000 0.522 182 G N 1.900 110.510 108.800 -0.318 0.000 2.347 182 G HA2 0.536 4.496 3.960 -0.000 0.000 0.314 182 G HA3 0.536 4.496 3.960 -0.000 0.000 0.314 182 G C -0.757 174.067 174.900 -0.127 0.000 1.126 182 G CA -0.166 44.819 45.100 -0.192 0.000 0.929 182 G HN 0.485 nan 8.290 nan 0.000 0.441 183 L N 3.138 124.307 121.223 -0.091 0.000 2.304 183 L HA 0.540 4.880 4.340 -0.000 0.000 0.268 183 L C -1.354 175.514 176.870 -0.004 0.000 1.010 183 L CA -2.101 52.708 54.840 -0.051 0.000 0.813 183 L CB 2.251 44.267 42.059 -0.071 0.000 1.315 183 L HN 0.256 nan 8.230 nan 0.000 0.445 184 P HA 0.068 nan 4.420 nan 0.000 0.215 184 P C 0.203 177.525 177.300 0.036 0.000 1.157 184 P CA 1.208 64.337 63.100 0.047 0.000 0.859 184 P CB 0.102 31.829 31.700 0.046 0.000 0.786 185 G N -0.551 108.146 108.800 -0.172 0.000 2.741 185 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.222 185 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.222 185 G C -1.955 172.769 174.900 -0.295 0.000 1.364 185 G CA 0.001 44.886 45.100 -0.359 0.000 0.866 185 G HN 0.137 nan 8.290 nan 0.000 0.555 186 P HA 0.082 nan 4.420 nan 0.000 0.251 186 P C 0.645 177.570 177.300 -0.625 0.000 1.223 186 P CA 0.853 63.521 63.100 -0.720 0.000 0.796 186 P CB -0.165 31.043 31.700 -0.820 0.000 1.068 187 H N -0.744 118.142 119.070 -0.307 0.000 2.790 187 H HA 0.108 4.664 4.556 -0.000 0.000 0.358 187 H C -0.468 174.727 175.328 -0.221 0.000 1.103 187 H CA -0.387 55.516 56.048 -0.242 0.000 1.426 187 H CB -0.127 29.571 29.762 -0.107 0.000 1.424 187 H HN 0.018 nan 8.280 nan 0.000 0.599 188 Y N 0.945 121.252 120.300 0.012 0.000 2.281 188 Y HA 0.027 4.577 4.550 -0.000 0.000 0.337 188 Y C 0.873 176.823 175.900 0.084 0.000 1.304 188 Y CA -0.454 57.641 58.100 -0.008 0.000 1.465 188 Y CB 0.645 39.108 38.460 0.005 0.000 1.350 188 Y HN 0.650 nan 8.280 nan 0.000 0.575 189 E N 0.055 120.397 120.200 0.237 0.000 2.374 189 E HA 0.162 4.512 4.350 -0.000 0.000 0.260 189 E C -0.205 176.471 176.600 0.127 0.000 1.101 189 E CA -0.389 56.109 56.400 0.163 0.000 0.907 189 E CB 0.383 30.137 29.700 0.091 0.000 1.014 189 E HN 0.521 nan 8.360 nan 0.000 0.427 190 T N -1.442 113.168 114.554 0.093 0.000 2.899 190 T HA 0.263 4.613 4.350 -0.000 0.000 0.284 190 T C -1.918 172.804 174.700 0.036 0.000 1.004 190 T CA -1.853 60.280 62.100 0.055 0.000 1.043 190 T CB 1.186 70.075 68.868 0.035 0.000 1.013 190 T HN 0.090 nan 8.240 nan 0.000 0.518 191 P HA -0.037 nan 4.420 nan 0.000 0.216 191 P C 1.626 178.933 177.300 0.012 0.000 1.150 191 P CA 1.411 64.518 63.100 0.012 0.000 0.837 191 P CB -0.244 31.459 31.700 0.006 0.000 0.786 192 A N -0.164 122.663 122.820 0.013 0.000 1.930 192 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 192 A C 2.102 179.694 177.584 0.014 0.000 1.175 192 A CA 1.603 53.647 52.037 0.011 0.000 0.627 192 A CB -1.126 17.879 19.000 0.009 0.000 0.815 192 A HN 0.184 nan 8.150 nan 0.000 0.443 193 E N -0.385 119.828 120.200 0.022 0.000 2.106 193 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 193 E C 1.776 178.386 176.600 0.017 0.000 0.984 193 E CA 0.895 57.310 56.400 0.025 0.000 0.806 193 E CB -0.155 29.571 29.700 0.043 0.000 0.750 193 E HN 0.507 nan 8.360 nan 0.000 0.458 194 I N 1.025 121.605 120.570 0.016 0.000 2.252 194 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 194 I C 2.236 178.355 176.117 0.004 0.000 1.102 194 I CA 1.363 62.667 61.300 0.007 0.000 1.385 194 I CB -0.860 37.144 38.000 0.007 0.000 1.064 194 I HN 0.094 nan 8.210 nan 0.000 0.414 195 R N 0.021 120.525 120.500 0.005 0.000 2.096 195 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 195 R C 2.279 178.582 176.300 0.005 0.000 1.127 195 R CA 1.449 57.552 56.100 0.004 0.000 0.968 195 R CB -0.382 29.920 30.300 0.005 0.000 0.861 195 R HN 0.377 nan 8.270 nan 0.000 0.440 196 M N 0.879 120.483 119.600 0.006 0.000 2.086 196 M HA -0.170 4.310 4.480 -0.000 0.000 0.261 196 M C 1.922 178.224 176.300 0.004 0.000 1.067 196 M CA 1.714 57.018 55.300 0.007 0.000 1.116 196 M CB -0.052 32.554 32.600 0.010 0.000 1.348 196 M HN 0.123 nan 8.290 nan 0.000 0.407 197 L N 0.046 121.270 121.223 0.001 0.000 2.083 197 L HA -0.243 4.097 4.340 -0.000 0.000 0.209 197 L C 2.563 179.431 176.870 -0.004 0.000 1.083 197 L CA 1.513 56.350 54.840 -0.006 0.000 0.752 197 L CB -0.837 41.211 42.059 -0.018 0.000 0.899 197 L HN 0.486 nan 8.230 nan 0.000 0.433 198 Q N -0.660 119.140 119.800 -0.001 0.000 2.084 198 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 198 Q C 2.169 178.171 176.000 0.004 0.000 0.978 198 Q CA 2.073 57.877 55.803 0.001 0.000 0.844 198 Q CB -0.180 28.559 28.738 0.002 0.000 0.898 198 Q HN 0.449 nan 8.270 nan 0.000 0.426 199 T N 1.242 115.798 114.554 0.005 0.000 2.833 199 T HA -0.072 4.278 4.350 -0.000 0.000 0.269 199 T C 1.620 176.325 174.700 0.008 0.000 1.054 199 T CA 0.793 62.897 62.100 0.006 0.000 1.135 199 T CB -0.058 68.814 68.868 0.007 0.000 0.869 199 T HN 0.202 nan 8.240 nan 0.000 0.466 200 L N 0.143 121.370 121.223 0.008 0.000 2.552 200 L HA 0.216 4.556 4.340 -0.000 0.000 0.227 200 L C 1.932 178.810 176.870 0.013 0.000 1.146 200 L CA 0.545 55.392 54.840 0.011 0.000 0.858 200 L CB -0.384 41.681 42.059 0.010 0.000 0.969 200 L HN 0.490 nan 8.230 nan 0.000 0.451 201 G N -0.209 108.598 108.800 0.010 0.000 2.144 201 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 201 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 201 G C 0.246 175.153 174.900 0.012 0.000 0.988 201 G CA -0.148 44.959 45.100 0.013 0.000 0.659 201 G HN 0.452 nan 8.290 nan 0.000 0.522 202 A N -0.056 122.766 122.820 0.004 0.000 2.363 202 A HA 0.659 4.979 4.320 -0.000 0.000 0.270 202 A C 0.860 178.443 177.584 -0.001 0.000 1.121 202 A CA 0.442 52.476 52.037 -0.005 0.000 0.800 202 A CB 0.529 19.510 19.000 -0.031 0.000 1.052 202 A HN 0.140 nan 8.150 nan 0.000 0.493 203 D N 0.843 121.247 120.400 0.007 0.000 2.454 203 D HA 0.231 4.871 4.640 -0.000 0.000 0.219 203 D C -0.097 176.217 176.300 0.024 0.000 1.081 203 D CA 0.784 54.794 54.000 0.017 0.000 0.867 203 D CB 0.405 41.221 40.800 0.026 0.000 1.054 203 D HN 0.469 nan 8.370 nan 0.000 0.500 204 L N 0.356 121.590 121.223 0.019 0.000 2.393 204 L HA 0.566 4.906 4.340 -0.000 0.000 0.260 204 L C -1.007 175.794 176.870 -0.115 0.000 1.002 204 L CA -0.989 53.870 54.840 0.032 0.000 0.818 204 L CB 3.445 45.608 42.059 0.174 0.000 1.369 204 L HN -0.334 nan 8.230 nan 0.000 0.412 205 V N 0.716 120.558 119.914 -0.121 0.000 2.686 205 V HA 0.986 5.106 4.120 -0.000 0.000 0.306 205 V C -0.490 175.499 176.094 -0.174 0.000 1.065 205 V CA 0.237 62.385 62.300 -0.254 0.000 0.894 205 V CB 1.806 33.563 31.823 -0.111 0.000 1.004 205 V HN 0.870 nan 8.190 nan 0.000 0.424 206 G N 4.635 113.231 108.800 -0.340 0.000 2.721 206 G HA2 0.558 4.518 3.960 -0.000 0.000 0.296 206 G HA3 0.558 4.518 3.960 -0.000 0.000 0.296 206 G C -0.910 174.035 174.900 0.074 0.000 1.383 206 G CA -0.677 44.456 45.100 0.055 0.000 0.788 206 G HN 0.692 nan 8.290 nan 0.000 0.500 207 M N 1.555 121.297 119.600 0.237 0.000 2.876 207 M HA 0.368 4.848 4.480 -0.000 0.000 0.367 207 M C 0.317 176.806 176.300 0.315 0.000 1.242 207 M CA -0.401 55.040 55.300 0.235 0.000 0.889 207 M CB 0.739 33.499 32.600 0.267 0.000 1.353 207 M HN 0.615 nan 8.290 nan 0.000 0.511 208 S N -2.819 113.076 115.700 0.325 0.000 3.003 208 S HA 0.609 5.079 4.470 -0.000 0.000 0.313 208 S C 0.583 175.274 174.600 0.151 0.000 1.230 208 S CA 0.222 58.556 58.200 0.223 0.000 0.977 208 S CB 1.385 64.735 63.200 0.250 0.000 1.340 208 S HN 0.255 nan 8.310 nan 0.000 0.608 209 T N 0.354 114.923 114.554 0.026 0.000 12.001 209 T HA -0.309 4.041 4.350 -0.000 0.000 0.418 209 T C 1.658 176.335 174.700 -0.039 0.000 1.451 209 T CA 3.196 65.263 62.100 -0.055 0.000 2.406 209 T CB -2.725 65.987 68.868 -0.258 0.000 2.860 209 T HN 1.829 nan 8.240 nan 0.000 0.883 210 V N 0.263 120.119 119.914 -0.098 0.000 2.332 210 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 210 V C 1.995 177.980 176.094 -0.181 0.000 1.055 210 V CA 2.829 64.951 62.300 -0.298 0.000 1.038 210 V CB -1.102 30.341 31.823 -0.632 0.000 0.651 210 V HN 0.809 nan 8.190 nan 0.000 0.450 211 H N 0.600 119.656 119.070 -0.024 0.000 2.389 211 H HA -0.030 4.526 4.556 -0.000 0.000 0.299 211 H C 2.405 177.718 175.328 -0.025 0.000 1.081 211 H CA 1.601 57.639 56.048 -0.017 0.000 1.345 211 H CB 0.007 29.754 29.762 -0.025 0.000 1.393 211 H HN 0.474 nan 8.280 nan 0.000 0.520 212 E N -0.081 120.158 120.200 0.066 0.000 2.077 212 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 212 E C 2.192 178.779 176.600 -0.022 0.000 0.989 212 E CA 1.601 58.001 56.400 -0.001 0.000 0.800 212 E CB -0.132 29.547 29.700 -0.035 0.000 0.746 212 E HN 0.320 nan 8.360 nan 0.000 0.452 213 T N 0.730 115.278 114.554 -0.009 0.000 2.708 213 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 213 T C 1.903 176.575 174.700 -0.046 0.000 1.037 213 T CA 0.984 63.043 62.100 -0.069 0.000 1.146 213 T CB -0.246 68.595 68.868 -0.044 0.000 0.865 213 T HN 0.087 nan 8.240 nan 0.000 0.435 214 I N 1.325 121.925 120.570 0.051 0.000 2.179 214 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 214 I C 2.911 179.029 176.117 0.001 0.000 1.088 214 I CA 1.206 62.536 61.300 0.051 0.000 1.357 214 I CB -0.482 37.589 38.000 0.118 0.000 1.051 214 I HN 0.191 nan 8.210 nan 0.000 0.409 215 A N 0.705 123.524 122.820 -0.001 0.000 1.902 215 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 215 A C 2.546 180.097 177.584 -0.055 0.000 1.181 215 A CA 1.860 53.878 52.037 -0.032 0.000 0.623 215 A CB -0.829 18.148 19.000 -0.038 0.000 0.818 215 A HN 0.441 nan 8.150 nan 0.000 0.443 216 A N -0.180 122.599 122.820 -0.069 0.000 1.877 216 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 216 A C 2.242 179.771 177.584 -0.091 0.000 1.186 216 A CA 1.507 53.491 52.037 -0.089 0.000 0.620 216 A CB -0.486 18.447 19.000 -0.112 0.000 0.822 216 A HN 0.443 nan 8.150 nan 0.000 0.443 217 R N -0.420 120.022 120.500 -0.097 0.000 2.081 217 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 217 R C 2.379 178.641 176.300 -0.063 0.000 1.131 217 R CA 1.380 57.425 56.100 -0.091 0.000 0.960 217 R CB -1.021 29.221 30.300 -0.096 0.000 0.856 217 R HN 0.534 nan 8.270 nan 0.000 0.436 218 A N 1.082 123.871 122.820 -0.052 0.000 2.019 218 A HA -0.006 4.313 4.320 -0.000 0.000 0.219 218 A C 2.098 179.652 177.584 -0.049 0.000 1.164 218 A CA 1.590 53.600 52.037 -0.045 0.000 0.644 218 A CB -0.245 18.729 19.000 -0.043 0.000 0.805 218 A HN 0.342 nan 8.150 nan 0.000 0.449 219 A N -1.909 120.878 122.820 -0.055 0.000 2.275 219 A HA 0.441 4.761 4.320 -0.000 0.000 0.212 219 A C 1.622 179.174 177.584 -0.054 0.000 1.201 219 A CA 1.041 53.046 52.037 -0.054 0.000 0.843 219 A CB -0.794 18.171 19.000 -0.059 0.000 0.873 219 A HN 1.832 nan 8.150 nan 0.000 0.492 220 G N -1.892 106.874 108.800 -0.057 0.000 2.137 220 G HA2 0.129 4.089 3.960 -0.000 0.000 0.237 220 G HA3 0.129 4.089 3.960 -0.000 0.000 0.237 220 G C 0.270 175.128 174.900 -0.070 0.000 1.002 220 G CA 0.317 45.382 45.100 -0.058 0.000 0.702 220 G HN 1.579 nan 8.290 nan 0.000 0.515 221 A N -0.457 122.312 122.820 -0.084 0.000 2.320 221 A HA 0.810 5.130 4.320 -0.000 0.000 0.334 221 A C 0.236 177.743 177.584 -0.128 0.000 1.147 221 A CA -0.417 51.559 52.037 -0.102 0.000 0.820 221 A CB 0.957 19.897 19.000 -0.100 0.000 1.218 221 A HN 0.397 nan 8.150 nan 0.000 0.482 222 E N -0.143 119.966 120.200 -0.151 0.000 2.318 222 E HA 0.513 4.863 4.350 -0.000 0.000 0.265 222 E C -1.058 175.427 176.600 -0.192 0.000 1.069 222 E CA -0.488 55.807 56.400 -0.175 0.000 0.893 222 E CB 1.566 31.146 29.700 -0.199 0.000 1.076 222 E HN 0.346 nan 8.360 nan 0.000 0.414 223 V N 2.428 122.223 119.914 -0.198 0.000 2.709 223 V HA 0.294 4.414 4.120 -0.000 0.000 0.308 223 V C -1.109 174.936 176.094 -0.082 0.000 1.062 223 V CA -0.885 61.306 62.300 -0.182 0.000 0.901 223 V CB 1.749 33.389 31.823 -0.305 0.000 1.003 223 V HN 0.405 nan 8.190 nan 0.000 0.425 224 L N 4.129 125.346 121.223 -0.011 0.000 2.319 224 L HA 0.926 5.265 4.340 -0.000 0.000 0.281 224 L C 0.226 177.169 176.870 0.122 0.000 1.005 224 L CA 0.154 55.050 54.840 0.093 0.000 0.828 224 L CB 1.345 43.479 42.059 0.124 0.000 1.227 224 L HN 0.732 nan 8.230 nan 0.000 0.415 225 G N 4.466 113.393 108.800 0.212 0.000 2.372 225 G HA2 0.614 4.573 3.960 -0.000 0.000 0.323 225 G HA3 0.614 4.573 3.960 -0.000 0.000 0.323 225 G C -1.551 173.355 174.900 0.009 0.000 1.152 225 G CA -0.460 44.705 45.100 0.109 0.000 0.906 225 G HN 0.497 nan 8.290 nan 0.000 0.460 226 V N 1.603 121.490 119.914 -0.045 0.000 2.482 226 V HA 0.441 4.561 4.120 -0.000 0.000 0.295 226 V C 0.011 176.162 176.094 0.095 0.000 1.026 226 V CA -0.821 61.501 62.300 0.037 0.000 0.856 226 V CB 1.468 33.343 31.823 0.088 0.000 1.001 226 V HN 0.708 nan 8.190 nan 0.000 0.424 227 S N 4.539 120.335 115.700 0.161 0.000 2.541 227 S HA 0.701 5.171 4.470 -0.000 0.000 0.283 227 S C -0.560 174.245 174.600 0.341 0.000 1.196 227 S CA -0.405 57.943 58.200 0.246 0.000 1.062 227 S CB 1.503 64.823 63.200 0.200 0.000 1.009 227 S HN 0.590 nan 8.310 nan 0.000 0.502 228 L N 4.696 126.164 121.223 0.410 0.000 2.280 228 L HA 0.491 4.831 4.340 -0.000 0.000 0.287 228 L C -0.753 176.200 176.870 0.139 0.000 1.023 228 L CA -0.416 54.541 54.840 0.195 0.000 0.819 228 L CB 1.092 43.136 42.059 -0.024 0.000 1.212 228 L HN 0.423 nan 8.230 nan 0.000 0.420 229 V N 5.141 125.104 119.914 0.083 0.000 2.377 229 V HA 0.059 4.179 4.120 -0.000 0.000 0.254 229 V C 1.444 177.557 176.094 0.032 0.000 1.060 229 V CA 0.773 63.114 62.300 0.068 0.000 1.068 229 V CB -0.113 31.738 31.823 0.046 0.000 1.113 229 V HN 0.986 nan 8.190 nan 0.000 0.484 230 T N 0.656 115.240 114.554 0.051 0.000 3.100 230 T HA 0.099 4.449 4.350 -0.000 0.000 0.253 230 T C 0.563 175.263 174.700 -0.001 0.000 1.118 230 T CA 0.179 62.291 62.100 0.019 0.000 1.058 230 T CB -0.179 68.720 68.868 0.051 0.000 0.953 230 T HN 0.745 nan 8.240 nan 0.000 0.515 231 N N 0.108 118.810 118.700 0.002 0.000 3.265 231 N HA 0.196 4.936 4.740 -0.000 0.000 0.235 231 N C -1.623 173.874 175.510 -0.021 0.000 1.343 231 N CA -0.833 52.200 53.050 -0.028 0.000 0.904 231 N CB 0.891 39.338 38.487 -0.067 0.000 1.492 231 N HN 0.094 nan 8.380 nan 0.000 0.504 232 L N 1.006 122.209 121.223 -0.033 0.000 2.371 232 L HA 0.508 4.848 4.340 -0.000 0.000 0.272 232 L C 1.373 178.221 176.870 -0.036 0.000 1.124 232 L CA -0.670 54.156 54.840 -0.024 0.000 0.816 232 L CB 0.863 42.908 42.059 -0.023 0.000 1.129 232 L HN 0.816 nan 8.230 nan 0.000 0.448 233 A N 2.603 125.411 122.820 -0.021 0.000 2.547 233 A HA 0.374 4.694 4.320 -0.000 0.000 0.233 233 A C 0.592 178.156 177.584 -0.033 0.000 1.067 233 A CA 0.061 52.085 52.037 -0.022 0.000 0.763 233 A CB 0.087 19.083 19.000 -0.007 0.000 1.007 233 A HN 0.858 nan 8.150 nan 0.000 0.506 234 A N 0.510 123.310 122.820 -0.033 0.000 2.567 234 A HA 0.455 4.774 4.320 -0.000 0.000 0.240 234 A C 1.756 179.331 177.584 -0.016 0.000 1.053 234 A CA 1.064 53.083 52.037 -0.031 0.000 0.755 234 A CB -0.927 18.072 19.000 -0.001 0.000 0.978 234 A HN 2.803 nan 8.150 nan 0.000 0.507 235 G N 1.471 110.259 108.800 -0.020 0.000 2.241 235 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.244 235 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.244 235 G C 0.845 175.737 174.900 -0.013 0.000 0.998 235 G CA 0.421 45.513 45.100 -0.012 0.000 0.621 235 G HN 0.640 nan 8.290 nan 0.000 0.519 236 I N 2.001 122.561 120.570 -0.016 0.000 2.163 236 I HA -0.078 4.092 4.170 -0.000 0.000 0.240 236 I C 2.982 179.090 176.117 -0.016 0.000 1.081 236 I CA 2.813 64.104 61.300 -0.014 0.000 1.353 236 I CB -1.726 36.266 38.000 -0.015 0.000 1.054 236 I HN 0.571 nan 8.210 nan 0.000 0.407 237 T N -2.656 111.885 114.554 -0.021 0.000 3.037 237 T HA 0.322 4.672 4.350 -0.000 0.000 0.252 237 T C 1.626 176.314 174.700 -0.020 0.000 1.073 237 T CA 0.803 62.891 62.100 -0.021 0.000 1.091 237 T CB 0.598 69.451 68.868 -0.026 0.000 0.935 237 T HN 0.481 nan 8.240 nan 0.000 0.488 238 G N 1.361 110.147 108.800 -0.023 0.000 2.195 238 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.246 238 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.246 238 G C -0.179 174.707 174.900 -0.025 0.000 0.984 238 G CA 0.044 45.132 45.100 -0.020 0.000 0.633 238 G HN 0.662 nan 8.290 nan 0.000 0.525 239 E N 2.505 122.686 120.200 -0.032 0.000 2.316 239 E HA 0.381 4.731 4.350 -0.000 0.000 0.275 239 E C -1.815 174.753 176.600 -0.053 0.000 1.029 239 E CA -1.293 55.085 56.400 -0.037 0.000 0.871 239 E CB 0.918 30.595 29.700 -0.038 0.000 1.022 239 E HN 0.315 nan 8.360 nan 0.000 0.418 240 P HA -0.006 nan 4.420 nan 0.000 0.269 240 P C -0.551 176.685 177.300 -0.107 0.000 1.209 240 P CA 0.218 63.283 63.100 -0.057 0.000 0.776 240 P CB 0.712 32.397 31.700 -0.024 0.000 0.876 241 L N 1.393 122.498 121.223 -0.197 0.000 2.375 241 L HA 0.481 4.821 4.340 -0.000 0.000 0.271 241 L C 0.905 177.637 176.870 -0.230 0.000 1.107 241 L CA -0.241 54.369 54.840 -0.384 0.000 0.806 241 L CB 1.149 42.643 42.059 -0.941 0.000 1.146 241 L HN 0.476 nan 8.230 nan 0.000 0.447 242 S N -0.866 114.753 115.700 -0.134 0.000 2.572 242 S HA 0.222 4.692 4.470 -0.000 0.000 0.274 242 S C 0.309 175.014 174.600 0.175 0.000 1.150 242 S CA -0.640 57.613 58.200 0.088 0.000 0.944 242 S CB 1.080 64.308 63.200 0.046 0.000 1.071 242 S HN 0.737 nan 8.310 nan 0.000 0.479 243 H N 4.558 123.757 119.070 0.215 0.000 2.387 243 H HA 0.085 4.641 4.556 -0.000 0.000 0.299 243 H C 2.008 177.404 175.328 0.113 0.000 1.090 243 H CA 2.685 58.847 56.048 0.190 0.000 1.332 243 H CB -0.139 29.705 29.762 0.138 0.000 1.386 243 H HN 0.726 nan 8.280 nan 0.000 0.516 244 A N 0.648 123.500 122.820 0.055 0.000 1.940 244 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 244 A C 2.239 179.789 177.584 -0.056 0.000 1.176 244 A CA 1.842 53.865 52.037 -0.024 0.000 0.631 244 A CB -0.414 18.605 19.000 0.031 0.000 0.814 244 A HN 0.672 nan 8.150 nan 0.000 0.446 245 E N -0.493 119.691 120.200 -0.027 0.000 2.152 245 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 245 E C 1.921 178.488 176.600 -0.055 0.000 0.983 245 E CA 0.937 57.314 56.400 -0.038 0.000 0.818 245 E CB -0.181 29.500 29.700 -0.032 0.000 0.758 245 E HN 0.413 nan 8.360 nan 0.000 0.467 246 V N 1.555 121.433 119.914 -0.060 0.000 2.343 246 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 246 V C 2.255 178.293 176.094 -0.094 0.000 1.051 246 V CA 1.448 63.720 62.300 -0.047 0.000 1.036 246 V CB -0.361 31.477 31.823 0.026 0.000 0.654 246 V HN 0.282 nan 8.190 nan 0.000 0.451 247 L N -0.061 121.053 121.223 -0.182 0.000 2.093 247 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 247 L C 2.716 179.533 176.870 -0.087 0.000 1.085 247 L CA 1.484 56.240 54.840 -0.141 0.000 0.755 247 L CB -0.839 41.119 42.059 -0.168 0.000 0.904 247 L HN 0.364 nan 8.230 nan 0.000 0.435 248 A N 0.215 122.989 122.820 -0.076 0.000 1.898 248 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 248 A C 2.559 180.104 177.584 -0.064 0.000 1.181 248 A CA 1.636 53.638 52.037 -0.058 0.000 0.620 248 A CB -0.655 18.319 19.000 -0.044 0.000 0.819 248 A HN 0.380 nan 8.150 nan 0.000 0.442 249 A N -0.470 122.311 122.820 -0.065 0.000 1.933 249 A HA 0.112 4.432 4.320 -0.000 0.000 0.218 249 A C 2.385 179.909 177.584 -0.100 0.000 1.175 249 A CA 1.933 53.929 52.037 -0.069 0.000 0.628 249 A CB -1.330 17.638 19.000 -0.054 0.000 0.814 249 A HN 0.721 nan 8.150 nan 0.000 0.444 250 G N -0.621 108.111 108.800 -0.114 0.000 2.408 250 G HA2 0.044 4.004 3.960 -0.000 0.000 0.217 250 G HA3 0.044 4.004 3.960 -0.000 0.000 0.217 250 G C 1.708 176.494 174.900 -0.190 0.000 1.150 250 G CA 1.281 46.268 45.100 -0.188 0.000 0.776 250 G HN 0.787 nan 8.290 nan 0.000 0.542 251 A N 1.181 123.927 122.820 -0.122 0.000 1.972 251 A HA 0.274 4.594 4.320 -0.000 0.000 0.219 251 A C 2.732 180.257 177.584 -0.098 0.000 1.169 251 A CA 2.061 54.040 52.037 -0.098 0.000 0.635 251 A CB -0.632 18.330 19.000 -0.063 0.000 0.810 251 A HN 0.776 nan 8.150 nan 0.000 0.446 252 A N -1.142 121.622 122.820 -0.095 0.000 2.121 252 A HA 0.067 4.386 4.320 -0.000 0.000 0.218 252 A C 1.994 179.518 177.584 -0.099 0.000 1.154 252 A CA 1.727 53.715 52.037 -0.082 0.000 0.679 252 A CB -0.301 18.658 19.000 -0.069 0.000 0.795 252 A HN 0.398 nan 8.150 nan 0.000 0.458 253 S N -1.385 114.228 115.700 -0.145 0.000 2.603 253 S HA 0.420 4.890 4.470 -0.000 0.000 0.232 253 S C 1.778 176.252 174.600 -0.210 0.000 1.016 253 S CA 0.270 58.367 58.200 -0.171 0.000 0.976 253 S CB 0.389 63.464 63.200 -0.208 0.000 0.921 253 S HN 0.705 nan 8.310 nan 0.000 0.516 254 A N 1.937 124.643 122.820 -0.191 0.000 1.892 254 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 254 A C 2.211 179.732 177.584 -0.105 0.000 1.188 254 A CA 2.407 54.342 52.037 -0.170 0.000 0.631 254 A CB -1.397 17.538 19.000 -0.108 0.000 0.822 254 A HN 0.440 nan 8.150 nan 0.000 0.447 255 T N -0.908 113.601 114.554 -0.076 0.000 2.708 255 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 255 T C 2.068 176.742 174.700 -0.044 0.000 1.037 255 T CA 1.560 63.633 62.100 -0.046 0.000 1.146 255 T CB -0.243 68.603 68.868 -0.037 0.000 0.865 255 T HN 0.597 nan 8.240 nan 0.000 0.435 256 R N 0.269 120.732 120.500 -0.062 0.000 2.075 256 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 256 R C 2.335 178.610 176.300 -0.042 0.000 1.126 256 R CA 1.240 57.310 56.100 -0.050 0.000 0.963 256 R CB -0.211 30.053 30.300 -0.060 0.000 0.858 256 R HN 0.227 nan 8.270 nan 0.000 0.435 257 M N -0.058 119.484 119.600 -0.096 0.000 2.117 257 M HA -0.052 4.428 4.480 -0.000 0.000 0.262 257 M C 2.351 178.703 176.300 0.086 0.000 1.065 257 M CA 1.785 57.046 55.300 -0.064 0.000 1.114 257 M CB -1.429 30.926 32.600 -0.407 0.000 1.361 257 M HN 0.384 nan 8.290 nan 0.000 0.408 258 G N -0.229 108.601 108.800 0.050 0.000 2.418 258 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.217 258 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.217 258 G C 1.673 176.605 174.900 0.055 0.000 1.158 258 G CA 1.255 46.402 45.100 0.078 0.000 0.771 258 G HN 0.547 nan 8.290 nan 0.000 0.545 259 A N 0.373 123.210 122.820 0.027 0.000 1.902 259 A HA 0.053 4.372 4.320 -0.000 0.000 0.217 259 A C 2.357 179.953 177.584 0.020 0.000 1.181 259 A CA 1.717 53.764 52.037 0.016 0.000 0.623 259 A CB -0.451 18.552 19.000 0.004 0.000 0.818 259 A HN 0.441 nan 8.150 nan 0.000 0.443 260 L N -0.119 121.126 121.223 0.036 0.000 1.994 260 L HA -0.114 4.225 4.340 -0.000 0.000 0.208 260 L C 2.327 179.219 176.870 0.038 0.000 1.071 260 L CA 1.752 56.617 54.840 0.043 0.000 0.745 260 L CB -0.549 41.554 42.059 0.074 0.000 0.892 260 L HN 0.411 nan 8.230 nan 0.000 0.431 261 L N -0.619 120.651 121.223 0.079 0.000 2.042 261 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 261 L C 2.692 179.548 176.870 -0.023 0.000 1.076 261 L CA 1.291 56.160 54.840 0.047 0.000 0.749 261 L CB -1.042 41.082 42.059 0.108 0.000 0.893 261 L HN 0.408 nan 8.230 nan 0.000 0.432 262 A N -0.122 122.697 122.820 -0.002 0.000 1.908 262 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 262 A C 1.961 179.513 177.584 -0.054 0.000 1.181 262 A CA 2.310 54.335 52.037 -0.020 0.000 0.627 262 A CB -0.653 18.348 19.000 0.001 0.000 0.818 262 A HN 0.443 nan 8.150 nan 0.000 0.445 263 D N -0.932 119.438 120.400 -0.051 0.000 2.103 263 D HA -0.087 4.553 4.640 -0.000 0.000 0.199 263 D C 1.862 178.088 176.300 -0.124 0.000 0.978 263 D CA 1.375 55.337 54.000 -0.063 0.000 0.829 263 D CB 0.008 40.787 40.800 -0.034 0.000 0.981 263 D HN 0.133 nan 8.370 nan 0.000 0.464 264 V N 0.689 120.505 119.914 -0.162 0.000 2.295 264 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 264 V C 2.499 178.155 176.094 -0.730 0.000 1.049 264 V CA 1.310 63.435 62.300 -0.292 0.000 1.024 264 V CB -0.465 31.242 31.823 -0.194 0.000 0.648 264 V HN 0.308 nan 8.190 nan 0.000 0.447 265 I N 0.715 120.851 120.570 -0.723 0.000 2.264 265 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 265 I C 2.593 178.455 176.117 -0.424 0.000 1.111 265 I CA 1.513 62.248 61.300 -0.941 0.000 1.382 265 I CB -0.548 37.261 38.000 -0.319 0.000 1.060 265 I HN 0.296 nan 8.210 nan 0.000 0.418 266 A N 0.720 123.432 122.820 -0.180 0.000 2.067 266 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 266 A C 2.281 179.871 177.584 0.011 0.000 1.158 266 A CA 1.177 53.206 52.037 -0.014 0.000 0.661 266 A CB -0.484 18.493 19.000 -0.037 0.000 0.801 266 A HN 0.381 nan 8.150 nan 0.000 0.452 267 R N -1.628 118.822 120.500 -0.084 0.000 2.240 267 R HA 0.133 4.473 4.340 -0.000 0.000 0.203 267 R C -0.094 176.326 176.300 0.200 0.000 1.011 267 R CA -0.216 55.898 56.100 0.024 0.000 1.007 267 R CB -0.117 30.178 30.300 -0.008 0.000 0.911 267 R HN 0.414 nan 8.270 nan 0.000 0.468 268 F N 0.000 120.033 119.950 0.139 0.000 2.286 268 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 268 F CA 0.000 58.051 58.000 0.086 0.000 1.383 268 F CB 0.000 38.933 39.000 -0.112 0.000 1.145 268 F HN 0.000 nan 8.300 nan 0.000 0.574