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 1q5r_1_N DATA FIRST_RESID -49 DATA SEQUENCE LSFGSNLSSF TDYLRGHAPE LLPENRXXXX XXXXXXXXXX XXXDLAPHGX DATA SEQUENCE TTIVALTYKG GVLLAGDRRA TQGNLIASRD VEAVYVTDEY SAAGIAGTAG DATA SEQUENCE IAIELVRLFA VELEHYEKIE GVPLTFDGKA NRLASMVRGN LGAAMQGLAV DATA SEQUENCE VPLLVGYDLD ADDESRAGRI VSYDVVGGRY EERAGYHAVG SGSLFAKSAL DATA SEQUENCE KKIYSPDSDE ETALRAAIES LYDAADDDSA TGGPDLTRGI YPTAVTITQA DATA SEQUENCE GAVHVSEETT SELARRIVA 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 -49 L HA 0.000 nan 4.340 nan 0.000 0.249 -49 L C 0.000 176.648 176.870 -0.371 0.000 1.165 -49 L CA 0.000 54.713 54.840 -0.212 0.000 0.813 -49 L CB 0.000 41.919 42.059 -0.233 0.000 0.961 -48 S N 2.811 118.361 115.700 -0.250 0.000 2.572 -48 S HA 0.380 4.850 4.470 0.000 0.000 0.279 -48 S C 0.751 175.138 174.600 -0.354 0.000 1.341 -48 S CA 0.047 58.102 58.200 -0.241 0.000 1.043 -48 S CB 0.305 63.394 63.200 -0.185 0.000 0.887 -48 S HN 0.418 nan 8.310 nan 0.000 0.516 -47 F N 3.273 123.219 119.950 -0.008 0.000 2.773 -47 F HA 0.335 4.862 4.527 -0.000 0.000 0.304 -47 F C 1.661 177.448 175.800 -0.022 0.000 1.129 -47 F CA 0.709 58.702 58.000 -0.012 0.000 1.378 -47 F CB -0.596 38.415 39.000 0.017 0.000 1.095 -47 F HN 0.949 nan 8.300 nan 0.000 0.565 -46 G N 0.061 108.888 108.800 0.046 0.000 2.760 -46 G HA2 -0.183 3.777 3.960 0.000 0.000 0.246 -46 G HA3 -0.183 3.777 3.960 0.000 0.000 0.246 -46 G C -0.287 174.717 174.900 0.173 0.000 1.359 -46 G CA -0.511 44.601 45.100 0.021 0.000 0.861 -46 G HN 0.324 nan 8.290 nan 0.000 0.541 -45 S N -0.924 114.890 115.700 0.191 0.000 2.565 -45 S HA 0.251 4.721 4.470 0.000 0.000 0.276 -45 S C 1.632 176.331 174.600 0.164 0.000 1.326 -45 S CA 0.692 59.014 58.200 0.204 0.000 1.045 -45 S CB 0.794 64.116 63.200 0.203 0.000 0.918 -45 S HN 0.847 nan 8.310 nan 0.000 0.505 -44 N N 2.400 121.184 118.700 0.141 0.000 2.309 -44 N HA -0.071 4.669 4.740 0.000 0.000 0.182 -44 N C 0.732 176.306 175.510 0.107 0.000 1.018 -44 N CA 0.838 53.952 53.050 0.107 0.000 0.876 -44 N CB -0.085 38.455 38.487 0.088 0.000 0.972 -44 N HN 0.529 nan 8.380 nan 0.000 0.434 -43 L N 0.432 121.734 121.223 0.132 0.000 2.640 -43 L HA 0.252 4.592 4.340 0.000 0.000 0.230 -43 L C 0.607 177.614 176.870 0.228 0.000 1.123 -43 L CA 0.299 55.233 54.840 0.157 0.000 0.900 -43 L CB 0.345 42.489 42.059 0.140 0.000 1.146 -43 L HN -0.082 nan 8.230 nan 0.000 0.484 -42 S N -0.977 114.851 115.700 0.212 0.000 3.672 -42 S HA -0.190 4.280 4.470 0.000 0.000 0.319 -42 S C 0.578 175.430 174.600 0.419 0.000 1.151 -42 S CA 0.918 59.276 58.200 0.262 0.000 0.911 -42 S CB -1.581 61.676 63.200 0.095 0.000 0.939 -42 S HN 0.488 nan 8.310 nan 0.000 0.524 -41 S N -0.032 115.856 115.700 0.313 0.000 2.438 -41 S HA 0.605 5.075 4.470 0.000 0.000 0.316 -41 S C 0.645 175.355 174.600 0.183 0.000 1.084 -41 S CA -0.722 57.637 58.200 0.265 0.000 1.107 -41 S CB 0.368 63.672 63.200 0.174 0.000 0.981 -41 S HN 0.332 nan 8.310 nan 0.000 0.466 -40 F N 4.795 124.718 119.950 -0.045 0.000 2.126 -40 F HA -0.083 4.444 4.527 0.000 0.000 0.299 -40 F C 2.223 178.033 175.800 0.017 0.000 1.096 -40 F CA 2.244 60.103 58.000 -0.235 0.000 1.255 -40 F CB -0.813 37.996 39.000 -0.319 0.000 0.997 -40 F HN 0.622 nan 8.300 nan 0.000 0.479 -39 T N -0.277 114.292 114.554 0.025 0.000 2.622 -39 T HA -0.286 4.064 4.350 0.000 0.000 0.266 -39 T C 1.546 176.201 174.700 -0.075 0.000 1.047 -39 T CA 1.973 64.050 62.100 -0.039 0.000 1.159 -39 T CB -0.629 68.272 68.868 0.054 0.000 0.863 -39 T HN 0.359 nan 8.240 nan 0.000 0.422 -38 D N -0.471 119.932 120.400 0.005 0.000 2.228 -38 D HA -0.143 4.497 4.640 0.000 0.000 0.203 -38 D C 1.709 178.027 176.300 0.029 0.000 0.988 -38 D CA 0.853 54.867 54.000 0.024 0.000 0.864 -38 D CB -0.181 40.664 40.800 0.076 0.000 0.928 -38 D HN 0.516 nan 8.370 nan 0.000 0.469 -37 Y N 0.695 120.918 120.300 -0.129 0.000 2.133 -37 Y HA -0.065 4.485 4.550 0.000 0.000 0.287 -37 Y C 1.896 177.731 175.900 -0.109 0.000 1.134 -37 Y CA 1.410 59.440 58.100 -0.118 0.000 1.133 -37 Y CB -0.526 37.754 38.460 -0.300 0.000 0.987 -37 Y HN -0.008 nan 8.280 nan 0.000 0.502 -36 L N 0.079 121.025 121.223 -0.463 0.000 2.042 -36 L HA -0.240 4.100 4.340 0.000 0.000 0.210 -36 L C 2.591 179.288 176.870 -0.289 0.000 1.076 -36 L CA 1.744 56.309 54.840 -0.458 0.000 0.749 -36 L CB -0.654 41.194 42.059 -0.353 0.000 0.893 -36 L HN 0.112 nan 8.230 nan 0.000 0.432 -35 R N 0.849 121.234 120.500 -0.191 0.000 2.170 -35 R HA -0.147 4.193 4.340 0.000 0.000 0.242 -35 R C 1.557 177.766 176.300 -0.152 0.000 1.145 -35 R CA 1.558 57.580 56.100 -0.130 0.000 0.984 -35 R CB -0.473 29.782 30.300 -0.075 0.000 0.869 -35 R HN 0.358 nan 8.270 nan 0.000 0.455 -34 G N -2.931 105.752 108.800 -0.195 0.000 3.695 -34 G HA2 0.090 4.050 3.960 0.000 0.000 0.277 -34 G HA3 0.090 4.050 3.960 0.000 0.000 0.277 -34 G C 0.279 174.818 174.900 -0.603 0.000 1.001 -34 G CA -0.240 44.684 45.100 -0.293 0.000 0.837 -34 G HN 0.388 nan 8.290 nan 0.000 0.492 -33 H N -0.942 117.893 119.070 -0.391 0.000 3.899 -33 H HA 0.339 4.895 4.556 0.000 0.000 0.260 -33 H C 0.682 175.808 175.328 -0.337 0.000 1.122 -33 H CA 0.612 56.412 56.048 -0.413 0.000 1.165 -33 H CB 1.693 31.000 29.762 -0.758 0.000 1.503 -33 H HN 0.294 nan 8.280 nan 0.000 0.671 -32 A N 1.375 124.049 122.820 -0.244 0.000 3.464 -32 A HA 0.346 4.666 4.320 0.000 0.000 0.243 -32 A C -2.328 175.170 177.584 -0.143 0.000 1.100 -32 A CA -0.706 51.233 52.037 -0.163 0.000 0.957 -32 A CB 0.276 19.186 19.000 -0.149 0.000 1.340 -32 A HN -0.103 nan 8.150 nan 0.000 0.645 -31 P HA -0.260 nan 4.420 nan 0.000 0.217 -31 P C 1.632 178.889 177.300 -0.071 0.000 1.148 -31 P CA 1.867 64.907 63.100 -0.101 0.000 0.834 -31 P CB 0.240 31.886 31.700 -0.090 0.000 0.783 -30 E N 0.251 120.415 120.200 -0.060 0.000 2.171 -30 E HA -0.192 4.158 4.350 0.000 0.000 0.197 -30 E C 1.785 178.367 176.600 -0.030 0.000 0.997 -30 E CA 1.283 57.660 56.400 -0.039 0.000 0.810 -30 E CB -1.429 28.253 29.700 -0.030 0.000 0.738 -30 E HN 0.332 nan 8.360 nan 0.000 0.467 -29 L N 0.538 121.740 121.223 -0.036 0.000 2.478 -29 L HA 0.106 4.446 4.340 0.000 0.000 0.223 -29 L C 1.396 178.257 176.870 -0.015 0.000 1.140 -29 L CA 0.049 54.879 54.840 -0.016 0.000 0.842 -29 L CB -0.242 41.811 42.059 -0.010 0.000 0.953 -29 L HN 0.013 nan 8.230 nan 0.000 0.452 -28 L N 0.113 121.316 121.223 -0.033 0.000 2.436 -28 L HA 0.107 4.447 4.340 0.000 0.000 0.265 -28 L C -1.160 175.699 176.870 -0.019 0.000 1.168 -28 L CA -1.504 53.320 54.840 -0.028 0.000 0.815 -28 L CB 0.370 42.404 42.059 -0.043 0.000 1.109 -28 L HN -0.194 nan 8.230 nan 0.000 0.462 -27 P HA -0.133 nan 4.420 nan 0.000 0.216 -27 P C 0.956 178.245 177.300 -0.017 0.000 1.153 -27 P CA 1.038 64.129 63.100 -0.014 0.000 0.848 -27 P CB 0.182 31.872 31.700 -0.018 0.000 0.787 -26 E N -0.284 119.904 120.200 -0.020 0.000 2.169 -26 E HA -0.202 4.148 4.350 0.000 0.000 0.202 -26 E C 0.021 176.608 176.600 -0.020 0.000 1.016 -26 E CA 1.107 57.494 56.400 -0.021 0.000 0.817 -26 E CB -0.911 28.775 29.700 -0.025 0.000 0.736 -26 E HN 0.435 nan 8.360 nan 0.000 0.462 -25 N N 0.803 119.490 118.700 -0.023 0.000 2.485 -25 N HA 0.334 5.074 4.740 0.000 0.000 0.243 -25 N C -0.493 175.007 175.510 -0.017 0.000 0.987 -25 N CA -0.223 52.814 53.050 -0.022 0.000 0.940 -25 N CB 1.261 39.731 38.487 -0.028 0.000 1.122 -25 N HN 0.052 nan 8.380 nan 0.000 0.509 -5 L N -1.264 120.002 121.223 0.071 0.000 2.693 -5 L HA 0.790 5.130 4.340 0.000 0.000 0.235 -5 L C 0.667 177.560 176.870 0.038 0.000 1.127 -5 L CA 0.477 55.343 54.840 0.043 0.000 0.914 -5 L CB 0.422 42.500 42.059 0.031 0.000 1.193 -5 L HN 1.047 nan 8.230 nan 0.000 0.502 -4 A N -0.068 122.785 122.820 0.056 0.000 2.604 -4 A HA 0.775 5.095 4.320 0.000 0.000 0.295 -4 A C -2.921 174.674 177.584 0.018 0.000 1.067 -4 A CA -1.224 50.833 52.037 0.032 0.000 0.683 -4 A CB 0.791 19.814 19.000 0.038 0.000 1.281 -4 A HN -0.058 nan 8.150 nan 0.000 0.407 -3 P HA 0.312 nan 4.420 nan 0.000 0.265 -3 P C -0.997 176.229 177.300 -0.123 0.000 1.187 -3 P CA 0.800 63.798 63.100 -0.168 0.000 0.766 -3 P CB 0.132 31.773 31.700 -0.097 0.000 0.820 -2 H N -0.400 118.682 119.070 0.019 0.000 2.690 -2 H HA 0.658 5.214 4.556 -0.000 0.000 0.368 -2 H C 0.831 176.176 175.328 0.027 0.000 1.150 -2 H CA -1.242 54.819 56.048 0.022 0.000 1.174 -2 H CB 0.105 29.878 29.762 0.019 0.000 1.684 -2 H HN 0.503 nan 8.280 nan 0.000 0.538 2 T N 1.523 116.114 114.554 0.061 0.000 2.884 2 T HA 0.625 4.975 4.350 0.000 0.000 0.298 2 T C -0.152 174.584 174.700 0.060 0.000 0.998 2 T CA -0.226 61.910 62.100 0.059 0.000 1.124 2 T CB -0.232 68.672 68.868 0.061 0.000 0.931 2 T HN 0.540 nan 8.240 nan 0.000 0.531 3 I N 2.637 123.245 120.570 0.063 0.000 2.569 3 I HA 0.458 4.628 4.170 0.000 0.000 0.290 3 I C -0.705 175.458 176.117 0.076 0.000 1.088 3 I CA -1.096 60.250 61.300 0.077 0.000 1.047 3 I CB 2.236 40.293 38.000 0.095 0.000 1.237 3 I HN 0.286 nan 8.210 nan 0.000 0.421 4 V N 4.068 124.035 119.914 0.088 0.000 2.628 4 V HA 0.853 4.973 4.120 0.000 0.000 0.306 4 V C -0.112 176.059 176.094 0.129 0.000 1.045 4 V CA -0.618 61.742 62.300 0.100 0.000 0.905 4 V CB 1.768 33.648 31.823 0.096 0.000 0.997 4 V HN 0.821 nan 8.190 nan 0.000 0.436 5 A N 4.490 127.400 122.820 0.150 0.000 2.359 5 A HA 0.923 5.243 4.320 0.000 0.000 0.303 5 A C -1.405 176.283 177.584 0.173 0.000 1.066 5 A CA -0.380 51.757 52.037 0.166 0.000 0.730 5 A CB 1.088 20.190 19.000 0.170 0.000 1.211 5 A HN 0.652 nan 8.150 nan 0.000 0.439 6 L N 0.858 122.206 121.223 0.207 0.000 2.354 6 L HA 0.691 5.031 4.340 0.000 0.000 0.269 6 L C 0.485 177.553 176.870 0.330 0.000 1.005 6 L CA -0.132 54.862 54.840 0.257 0.000 0.819 6 L CB 2.363 44.629 42.059 0.345 0.000 1.311 6 L HN 0.652 nan 8.230 nan 0.000 0.423 7 T N 1.505 116.259 114.554 0.333 0.000 2.867 7 T HA 0.735 5.085 4.350 0.000 0.000 0.282 7 T C -1.260 173.687 174.700 0.412 0.000 1.000 7 T CA -0.114 62.134 62.100 0.247 0.000 1.042 7 T CB 0.580 69.531 68.868 0.139 0.000 0.973 7 T HN 0.500 nan 8.240 nan 0.000 0.465 8 Y N 1.007 121.399 120.300 0.154 0.000 2.725 8 Y HA 0.591 5.141 4.550 -0.000 0.000 0.333 8 Y C 0.874 176.819 175.900 0.075 0.000 1.242 8 Y CA -1.400 56.769 58.100 0.114 0.000 1.059 8 Y CB 0.369 38.893 38.460 0.107 0.000 1.306 8 Y HN 0.415 nan 8.280 nan 0.000 0.454 9 K N 0.999 121.536 120.400 0.228 0.000 1.987 9 K HA -0.188 4.132 4.320 0.000 0.000 0.232 9 K C 1.835 178.451 176.600 0.026 0.000 1.034 9 K CA 3.028 59.390 56.287 0.124 0.000 1.013 9 K CB -1.197 31.409 32.500 0.177 0.000 0.736 9 K HN 1.053 nan 8.250 nan 0.000 0.446 10 G N -1.581 107.286 108.800 0.113 0.000 2.771 10 G HA2 0.025 3.985 3.960 0.000 0.000 0.214 10 G HA3 0.025 3.985 3.960 0.000 0.000 0.214 10 G C 1.009 175.866 174.900 -0.071 0.000 1.331 10 G CA 1.265 46.412 45.100 0.078 0.000 0.812 10 G HN 0.682 nan 8.290 nan 0.000 0.628 11 G N -1.636 106.874 108.800 -0.482 0.000 3.366 11 G HA2 0.573 4.533 3.960 0.000 0.000 0.179 11 G HA3 0.573 4.533 3.960 0.000 0.000 0.179 11 G C -0.877 173.563 174.900 -0.766 0.000 1.143 11 G CA 0.552 45.446 45.100 -0.344 0.000 0.810 11 G HN 1.164 nan 8.290 nan 0.000 0.697 12 V N -1.398 118.349 119.914 -0.278 0.000 3.141 12 V HA 0.912 5.032 4.120 0.000 0.000 0.312 12 V C -0.808 175.452 176.094 0.277 0.000 1.157 12 V CA -0.918 61.375 62.300 -0.012 0.000 1.041 12 V CB 1.267 33.105 31.823 0.026 0.000 1.071 12 V HN 1.361 nan 8.190 nan 0.000 0.441 13 L N -0.255 121.164 121.223 0.328 0.000 2.469 13 L HA 0.882 5.222 4.340 0.000 0.000 0.256 13 L C -1.386 175.603 176.870 0.199 0.000 1.006 13 L CA -0.741 54.263 54.840 0.273 0.000 0.832 13 L CB 2.083 44.317 42.059 0.292 0.000 1.421 13 L HN 0.705 nan 8.230 nan 0.000 0.410 14 L N 1.470 122.787 121.223 0.157 0.000 2.410 14 L HA 0.961 5.301 4.340 0.000 0.000 0.270 14 L C -0.704 176.235 176.870 0.115 0.000 0.983 14 L CA -0.762 54.162 54.840 0.140 0.000 0.822 14 L CB 2.073 44.216 42.059 0.140 0.000 1.285 14 L HN 1.048 nan 8.230 nan 0.000 0.409 15 A N 2.182 125.067 122.820 0.109 0.000 2.374 15 A HA 0.897 5.217 4.320 0.000 0.000 0.305 15 A C -0.500 177.133 177.584 0.082 0.000 1.053 15 A CA -0.337 51.754 52.037 0.090 0.000 0.726 15 A CB 1.840 20.892 19.000 0.087 0.000 1.229 15 A HN 0.734 nan 8.150 nan 0.000 0.431 16 G N 0.645 109.486 108.800 0.068 0.000 2.563 16 G HA2 0.529 4.489 3.960 0.000 0.000 0.302 16 G HA3 0.529 4.489 3.960 0.000 0.000 0.302 16 G C -0.993 173.931 174.900 0.040 0.000 1.301 16 G CA -0.391 44.745 45.100 0.060 0.000 0.965 16 G HN 0.657 nan 8.290 nan 0.000 0.480 17 D N -0.840 119.579 120.400 0.031 0.000 2.380 17 D HA 0.279 4.919 4.640 0.000 0.000 0.254 17 D C 1.048 177.352 176.300 0.005 0.000 1.288 17 D CA -0.347 53.658 54.000 0.007 0.000 1.008 17 D CB 0.767 41.568 40.800 0.003 0.000 1.099 17 D HN 0.243 nan 8.370 nan 0.000 0.537 18 R N 0.015 120.507 120.500 -0.013 0.000 2.531 18 R HA 0.138 4.478 4.340 0.000 0.000 0.316 18 R C 0.067 176.356 176.300 -0.018 0.000 0.955 18 R CA -0.434 55.658 56.100 -0.014 0.000 1.120 18 R CB 0.145 30.431 30.300 -0.024 0.000 1.361 18 R HN 0.127 nan 8.270 nan 0.000 0.534 19 R N 2.066 122.554 120.500 -0.019 0.000 2.216 19 R HA 0.398 4.738 4.340 0.000 0.000 0.332 19 R C -1.018 175.273 176.300 -0.014 0.000 1.056 19 R CA 0.092 56.178 56.100 -0.022 0.000 0.901 19 R CB 0.679 30.964 30.300 -0.025 0.000 1.039 19 R HN 0.113 nan 8.270 nan 0.000 0.456 20 A N 3.745 126.546 122.820 -0.032 0.000 2.287 20 A HA 0.487 4.807 4.320 0.000 0.000 0.317 20 A C -0.503 177.015 177.584 -0.109 0.000 1.220 20 A CA -0.505 51.498 52.037 -0.056 0.000 0.835 20 A CB 1.188 20.161 19.000 -0.044 0.000 1.180 20 A HN 0.759 nan 8.150 nan 0.000 0.500 21 T N 0.977 115.414 114.554 -0.195 0.000 2.888 21 T HA 0.604 4.954 4.350 0.000 0.000 0.284 21 T C -0.672 173.705 174.700 -0.538 0.000 1.017 21 T CA -0.428 61.525 62.100 -0.245 0.000 1.022 21 T CB 1.360 70.171 68.868 -0.095 0.000 1.013 21 T HN 0.685 nan 8.240 nan 0.000 0.465 22 Q N 2.627 122.261 119.800 -0.278 0.000 2.533 22 Q HA 0.501 4.841 4.340 0.000 0.000 0.251 22 Q C 0.383 176.365 176.000 -0.029 0.000 0.966 22 Q CA 0.119 55.800 55.803 -0.202 0.000 0.714 22 Q CB 0.426 29.094 28.738 -0.118 0.000 1.284 22 Q HN 1.353 nan 8.270 nan 0.000 0.478 23 G N 3.455 112.308 108.800 0.087 0.000 2.520 23 G HA2 -0.327 3.633 3.960 0.000 0.000 0.248 23 G HA3 -0.327 3.633 3.960 0.000 0.000 0.248 23 G C 0.231 175.171 174.900 0.066 0.000 1.161 23 G CA 0.208 45.359 45.100 0.086 0.000 0.946 23 G HN 0.735 nan 8.290 nan 0.000 0.565 24 N N 0.956 119.678 118.700 0.036 0.000 2.280 24 N HA 0.153 4.893 4.740 0.000 0.000 0.192 24 N C 0.938 176.452 175.510 0.007 0.000 1.109 24 N CA 0.173 53.239 53.050 0.027 0.000 0.855 24 N CB 0.204 38.704 38.487 0.021 0.000 0.974 24 N HN 0.644 nan 8.380 nan 0.000 0.482 25 L N 1.278 122.499 121.223 -0.004 0.000 2.375 25 L HA 0.415 4.755 4.340 0.000 0.000 0.271 25 L C 0.456 177.304 176.870 -0.037 0.000 1.107 25 L CA -0.708 54.121 54.840 -0.019 0.000 0.806 25 L CB 1.330 43.377 42.059 -0.019 0.000 1.146 25 L HN -0.100 nan 8.230 nan 0.000 0.447 26 I N 1.678 122.228 120.570 -0.034 0.000 2.325 26 I HA 0.143 4.313 4.170 0.000 0.000 0.291 26 I C 0.884 176.974 176.117 -0.046 0.000 1.019 26 I CA 0.056 61.331 61.300 -0.042 0.000 1.302 26 I CB 1.709 39.688 38.000 -0.034 0.000 1.401 26 I HN 0.793 nan 8.210 nan 0.000 0.485 27 A N 4.345 127.128 122.820 -0.061 0.000 2.014 27 A HA 0.190 4.510 4.320 0.000 0.000 0.210 27 A C 0.923 178.484 177.584 -0.039 0.000 1.188 27 A CA 0.424 52.429 52.037 -0.053 0.000 0.731 27 A CB 0.336 19.291 19.000 -0.075 0.000 0.858 27 A HN 0.596 nan 8.150 nan 0.000 0.464 28 S N -2.134 113.543 115.700 -0.039 0.000 2.537 28 S HA 0.620 5.090 4.470 0.000 0.000 0.270 28 S C -0.423 174.160 174.600 -0.029 0.000 1.142 28 S CA -0.624 57.560 58.200 -0.027 0.000 0.870 28 S CB 1.499 64.687 63.200 -0.019 0.000 1.112 28 S HN 0.288 nan 8.310 nan 0.000 0.466 29 R N 0.830 121.314 120.500 -0.027 0.000 2.572 29 R HA 0.261 4.601 4.340 0.000 0.000 0.370 29 R C -0.750 175.532 176.300 -0.029 0.000 1.005 29 R CA 0.260 56.340 56.100 -0.034 0.000 1.146 29 R CB 0.336 30.611 30.300 -0.041 0.000 1.390 29 R HN 0.675 nan 8.270 nan 0.000 0.553 30 D N -0.950 119.439 120.400 -0.019 0.000 2.837 30 D HA 0.049 4.689 4.640 0.000 0.000 0.340 30 D C -0.493 175.801 176.300 -0.011 0.000 1.451 30 D CA -0.315 53.676 54.000 -0.014 0.000 0.798 30 D CB 0.050 40.844 40.800 -0.010 0.000 1.169 30 D HN -0.217 nan 8.370 nan 0.000 0.449 31 V N 0.743 120.653 119.914 -0.007 0.000 2.508 31 V HA 0.117 4.237 4.120 0.000 0.000 0.281 31 V C 0.539 176.627 176.094 -0.008 0.000 1.041 31 V CA -0.159 62.144 62.300 0.004 0.000 1.016 31 V CB 1.068 32.901 31.823 0.018 0.000 0.984 31 V HN 0.210 nan 8.190 nan 0.000 0.478 32 E N 3.607 123.786 120.200 -0.034 0.000 2.044 32 E HA 0.490 4.840 4.350 0.000 0.000 0.282 32 E C 0.639 177.161 176.600 -0.130 0.000 1.031 32 E CA 0.029 56.357 56.400 -0.120 0.000 0.824 32 E CB 1.061 30.626 29.700 -0.224 0.000 1.076 32 E HN 0.813 nan 8.360 nan 0.000 0.395 33 A N 3.972 126.769 122.820 -0.038 0.000 2.238 33 A HA 0.122 4.442 4.320 0.000 0.000 0.210 33 A C 0.326 177.983 177.584 0.122 0.000 1.179 33 A CA 0.020 52.110 52.037 0.088 0.000 0.827 33 A CB 0.275 19.336 19.000 0.102 0.000 0.856 33 A HN 0.376 nan 8.150 nan 0.000 0.488 34 V N -2.329 117.566 119.914 -0.033 0.000 2.435 34 V HA 0.727 4.847 4.120 0.000 0.000 0.290 34 V C -0.981 175.076 176.094 -0.062 0.000 1.030 34 V CA -1.018 61.321 62.300 0.065 0.000 0.881 34 V CB 0.251 32.118 31.823 0.073 0.000 0.983 34 V HN 0.240 nan 8.190 nan 0.000 0.445 35 Y N 1.727 122.109 120.300 0.137 0.000 2.499 35 Y HA 0.663 5.213 4.550 0.000 0.000 0.347 35 Y C 0.027 175.988 175.900 0.103 0.000 0.987 35 Y CA -1.230 56.958 58.100 0.147 0.000 1.044 35 Y CB 2.333 40.876 38.460 0.138 0.000 1.245 35 Y HN 0.499 nan 8.280 nan 0.000 0.461 36 V N 2.200 122.245 119.914 0.219 0.000 2.389 36 V HA 0.084 4.205 4.120 0.000 0.000 0.264 36 V C 0.818 176.995 176.094 0.140 0.000 1.049 36 V CA 0.197 62.556 62.300 0.098 0.000 0.932 36 V CB 0.427 32.245 31.823 -0.009 0.000 1.011 36 V HN 1.083 nan 8.190 nan 0.000 0.475 37 T N 0.701 115.340 114.554 0.142 0.000 3.014 37 T HA 0.063 4.413 4.350 0.000 0.000 0.263 37 T C 0.386 175.063 174.700 -0.039 0.000 1.078 37 T CA 0.878 63.018 62.100 0.066 0.000 1.135 37 T CB 0.012 68.956 68.868 0.126 0.000 0.895 37 T HN 0.765 nan 8.240 nan 0.000 0.480 38 D N -1.086 119.316 120.400 0.003 0.000 2.720 38 D HA 0.194 4.834 4.640 0.000 0.000 0.239 38 D C 0.526 176.809 176.300 -0.029 0.000 1.218 38 D CA -0.432 53.556 54.000 -0.021 0.000 0.748 38 D CB 0.709 41.489 40.800 -0.033 0.000 1.387 38 D HN -0.130 nan 8.370 nan 0.000 0.438 39 E N 0.872 121.014 120.200 -0.097 0.000 2.276 39 E HA -0.292 4.058 4.350 0.000 0.000 0.226 39 E C -0.095 176.215 176.600 -0.482 0.000 1.090 39 E CA 2.110 58.327 56.400 -0.306 0.000 0.930 39 E CB -0.237 29.262 29.700 -0.334 0.000 0.791 39 E HN 0.580 nan 8.360 nan 0.000 0.467 40 Y N -0.406 119.934 120.300 0.067 0.000 2.669 40 Y HA 0.384 4.934 4.550 -0.000 0.000 0.302 40 Y C -0.625 175.373 175.900 0.163 0.000 1.000 40 Y CA -0.002 58.157 58.100 0.098 0.000 1.222 40 Y CB 0.715 39.245 38.460 0.118 0.000 1.209 40 Y HN 0.088 nan 8.280 nan 0.000 0.571 41 S N -0.201 115.640 115.700 0.235 0.000 2.578 41 S HA 0.874 5.344 4.470 0.000 0.000 0.285 41 S C -1.141 173.596 174.600 0.227 0.000 1.126 41 S CA -0.628 57.747 58.200 0.291 0.000 0.878 41 S CB 1.005 64.445 63.200 0.400 0.000 1.091 41 S HN 0.361 nan 8.310 nan 0.000 0.450 42 A N 1.160 124.132 122.820 0.252 0.000 2.532 42 A HA 1.092 5.412 4.320 0.000 0.000 0.290 42 A C -0.516 177.234 177.584 0.277 0.000 1.143 42 A CA -0.617 51.558 52.037 0.229 0.000 0.728 42 A CB 1.232 20.319 19.000 0.146 0.000 1.317 42 A HN 2.422 nan 8.150 nan 0.000 0.414 43 A N -0.616 122.370 122.820 0.276 0.000 2.574 43 A HA 0.826 5.146 4.320 0.000 0.000 0.297 43 A C -0.214 177.516 177.584 0.243 0.000 1.062 43 A CA 0.037 52.219 52.037 0.242 0.000 0.686 43 A CB 1.305 20.426 19.000 0.201 0.000 1.285 43 A HN 2.190 nan 8.150 nan 0.000 0.403 44 G N -0.063 108.855 108.800 0.197 0.000 2.453 44 G HA2 0.666 4.626 3.960 0.000 0.000 0.323 44 G HA3 0.666 4.626 3.960 0.000 0.000 0.323 44 G C -1.013 173.973 174.900 0.144 0.000 1.198 44 G CA -0.601 44.620 45.100 0.200 0.000 0.959 44 G HN 0.710 nan 8.290 nan 0.000 0.482 45 I N 0.876 121.531 120.570 0.142 0.000 2.534 45 I HA 0.530 4.700 4.170 0.000 0.000 0.288 45 I C 0.115 176.284 176.117 0.086 0.000 1.077 45 I CA -0.863 60.484 61.300 0.077 0.000 1.051 45 I CB 2.225 40.239 38.000 0.023 0.000 1.234 45 I HN 0.606 nan 8.210 nan 0.000 0.425 46 A N 4.357 127.219 122.820 0.070 0.000 2.325 46 A HA 1.010 5.330 4.320 0.000 0.000 0.333 46 A C 0.189 177.808 177.584 0.059 0.000 1.155 46 A CA 0.130 52.211 52.037 0.073 0.000 0.814 46 A CB 1.396 20.438 19.000 0.069 0.000 1.206 46 A HN 1.113 nan 8.150 nan 0.000 0.482 47 G N -0.472 108.375 108.800 0.078 0.000 2.280 47 G HA2 0.236 4.196 3.960 0.000 0.000 0.277 47 G HA3 0.236 4.196 3.960 0.000 0.000 0.277 47 G C -0.228 174.738 174.900 0.109 0.000 1.288 47 G CA -0.273 44.869 45.100 0.070 0.000 1.075 47 G HN 1.213 nan 8.290 nan 0.000 0.480 48 T N 2.042 116.649 114.554 0.089 0.000 2.666 48 T HA 0.368 4.718 4.350 0.000 0.000 0.265 48 T C 1.900 176.645 174.700 0.074 0.000 1.009 48 T CA 1.336 63.495 62.100 0.099 0.000 1.238 48 T CB 0.603 69.508 68.868 0.062 0.000 0.969 48 T HN 1.715 nan 8.240 nan 0.000 0.515 49 A N 4.980 127.847 122.820 0.078 0.000 1.881 49 A HA -0.130 4.190 4.320 0.000 0.000 0.219 49 A C 2.578 180.189 177.584 0.045 0.000 1.215 49 A CA 2.289 54.362 52.037 0.060 0.000 0.648 49 A CB -1.475 17.552 19.000 0.044 0.000 0.832 49 A HN 0.890 nan 8.150 nan 0.000 0.455 50 G N 0.076 108.898 108.800 0.036 0.000 2.553 50 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 50 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 50 G C 1.392 176.303 174.900 0.018 0.000 1.195 50 G CA 1.434 46.549 45.100 0.026 0.000 0.779 50 G HN 0.412 nan 8.290 nan 0.000 0.577 51 I N 2.111 122.691 120.570 0.017 0.000 2.163 51 I HA -0.185 3.985 4.170 0.000 0.000 0.243 51 I C 3.323 179.436 176.117 -0.007 0.000 1.085 51 I CA 1.227 62.530 61.300 0.005 0.000 1.347 51 I CB -1.691 36.312 38.000 0.005 0.000 1.044 51 I HN 0.280 nan 8.210 nan 0.000 0.408 52 A N 1.480 124.301 122.820 0.002 0.000 1.873 52 A HA -0.219 4.101 4.320 0.000 0.000 0.218 52 A C 2.431 179.987 177.584 -0.047 0.000 1.193 52 A CA 1.947 53.978 52.037 -0.011 0.000 0.629 52 A CB -0.964 18.052 19.000 0.028 0.000 0.826 52 A HN 0.400 nan 8.150 nan 0.000 0.447 53 I N -0.867 119.686 120.570 -0.029 0.000 2.091 53 I HA -0.320 3.850 4.170 0.000 0.000 0.239 53 I C 2.651 178.710 176.117 -0.098 0.000 1.061 53 I CA 2.064 63.319 61.300 -0.076 0.000 1.317 53 I CB -0.518 37.484 38.000 0.004 0.000 1.031 53 I HN 0.547 nan 8.210 nan 0.000 0.401 54 E N 0.927 121.103 120.200 -0.040 0.000 2.070 54 E HA -0.302 4.048 4.350 0.000 0.000 0.197 54 E C 2.245 178.828 176.600 -0.029 0.000 1.004 54 E CA 1.692 58.078 56.400 -0.023 0.000 0.805 54 E CB -0.116 29.583 29.700 -0.003 0.000 0.744 54 E HN 0.314 nan 8.360 nan 0.000 0.451 55 L N 0.438 121.636 121.223 -0.041 0.000 1.990 55 L HA -0.179 4.161 4.340 0.000 0.000 0.213 55 L C 2.461 179.311 176.870 -0.033 0.000 1.072 55 L CA 1.704 56.519 54.840 -0.042 0.000 0.755 55 L CB -0.768 41.247 42.059 -0.074 0.000 0.889 55 L HN 0.126 nan 8.230 nan 0.000 0.432 56 V N -0.309 119.547 119.914 -0.097 0.000 2.407 56 V HA -0.332 3.788 4.120 0.000 0.000 0.248 56 V C 2.874 178.952 176.094 -0.027 0.000 1.055 56 V CA 2.240 64.491 62.300 -0.082 0.000 1.049 56 V CB -0.390 31.239 31.823 -0.323 0.000 0.662 56 V HN 0.668 nan 8.190 nan 0.000 0.455 57 R N -0.642 119.798 120.500 -0.099 0.000 2.082 57 R HA -0.195 4.145 4.340 0.000 0.000 0.234 57 R C 2.219 178.529 176.300 0.016 0.000 1.136 57 R CA 2.498 58.566 56.100 -0.052 0.000 0.935 57 R CB -0.687 29.586 30.300 -0.045 0.000 0.842 57 R HN 0.496 nan 8.270 nan 0.000 0.430 58 L N 0.138 121.397 121.223 0.060 0.000 2.043 58 L HA -0.176 4.164 4.340 0.000 0.000 0.212 58 L C 2.080 179.044 176.870 0.156 0.000 1.075 58 L CA 1.770 56.684 54.840 0.124 0.000 0.752 58 L CB -0.723 41.415 42.059 0.132 0.000 0.891 58 L HN 0.287 nan 8.230 nan 0.000 0.432 59 F N 0.191 120.133 119.950 -0.014 0.000 2.126 59 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 59 F C 2.231 178.030 175.800 -0.001 0.000 1.096 59 F CA 1.383 59.373 58.000 -0.016 0.000 1.255 59 F CB -0.918 38.051 39.000 -0.053 0.000 0.997 59 F HN 0.165 nan 8.300 nan 0.000 0.479 60 A N 0.127 122.876 122.820 -0.118 0.000 1.845 60 A HA -0.145 4.175 4.320 0.000 0.000 0.215 60 A C 2.370 179.848 177.584 -0.177 0.000 1.195 60 A CA 2.307 54.212 52.037 -0.219 0.000 0.616 60 A CB -1.469 17.482 19.000 -0.081 0.000 0.832 60 A HN 0.245 nan 8.150 nan 0.000 0.443 61 V N 0.393 120.232 119.914 -0.126 0.000 2.317 61 V HA -0.303 3.817 4.120 0.000 0.000 0.251 61 V C 2.628 178.660 176.094 -0.103 0.000 1.065 61 V CA 2.345 64.530 62.300 -0.190 0.000 1.049 61 V CB -0.854 30.750 31.823 -0.365 0.000 0.651 61 V HN 0.547 nan 8.190 nan 0.000 0.450 62 E N 0.033 120.228 120.200 -0.008 0.000 2.065 62 E HA -0.233 4.117 4.350 0.000 0.000 0.201 62 E C 2.211 178.844 176.600 0.055 0.000 1.016 62 E CA 1.786 58.242 56.400 0.093 0.000 0.818 62 E CB -0.350 29.415 29.700 0.107 0.000 0.749 62 E HN 0.555 nan 8.360 nan 0.000 0.453 63 L N 0.297 121.447 121.223 -0.122 0.000 1.994 63 L HA -0.185 4.155 4.340 0.000 0.000 0.208 63 L C 2.700 179.583 176.870 0.022 0.000 1.071 63 L CA 1.417 56.193 54.840 -0.107 0.000 0.745 63 L CB -0.537 41.340 42.059 -0.303 0.000 0.892 63 L HN 0.184 nan 8.230 nan 0.000 0.431 64 E N -0.667 119.519 120.200 -0.024 0.000 2.085 64 E HA -0.293 4.057 4.350 0.000 0.000 0.194 64 E C 2.265 178.890 176.600 0.042 0.000 0.994 64 E CA 1.184 57.583 56.400 -0.002 0.000 0.801 64 E CB -0.069 29.604 29.700 -0.046 0.000 0.743 64 E HN 0.445 nan 8.360 nan 0.000 0.453 65 H N -0.614 118.435 119.070 -0.036 0.000 2.353 65 H HA -0.202 4.354 4.556 0.000 0.000 0.300 65 H C 1.994 177.354 175.328 0.053 0.000 1.090 65 H CA 1.899 57.938 56.048 -0.015 0.000 1.327 65 H CB -0.297 29.461 29.762 -0.006 0.000 1.383 65 H HN 0.308 nan 8.280 nan 0.000 0.508 66 Y N 1.665 122.027 120.300 0.104 0.000 2.165 66 Y HA -0.225 4.325 4.550 -0.000 0.000 0.286 66 Y C 2.763 178.648 175.900 -0.025 0.000 1.155 66 Y CA 2.225 60.358 58.100 0.055 0.000 1.164 66 Y CB -0.244 38.257 38.460 0.069 0.000 0.978 66 Y HN 0.330 nan 8.280 nan 0.000 0.513 67 E N 0.100 120.343 120.200 0.071 0.000 2.015 67 E HA -0.224 4.126 4.350 0.000 0.000 0.191 67 E C 2.086 178.613 176.600 -0.122 0.000 0.991 67 E CA 1.354 57.748 56.400 -0.010 0.000 0.802 67 E CB -0.108 29.621 29.700 0.048 0.000 0.759 67 E HN 0.440 nan 8.360 nan 0.000 0.447 68 K N 0.155 120.476 120.400 -0.131 0.000 2.286 68 K HA -0.162 4.158 4.320 0.000 0.000 0.203 68 K C 2.011 178.474 176.600 -0.229 0.000 1.045 68 K CA 0.849 57.036 56.287 -0.166 0.000 0.935 68 K CB 0.038 32.433 32.500 -0.175 0.000 0.737 68 K HN 0.263 nan 8.250 nan 0.000 0.460 69 I N 0.829 121.209 120.570 -0.318 0.000 2.364 69 I HA -0.122 4.048 4.170 0.000 0.000 0.241 69 I C 1.897 177.848 176.117 -0.276 0.000 1.082 69 I CA 1.089 62.202 61.300 -0.311 0.000 1.401 69 I CB -0.683 37.104 38.000 -0.354 0.000 1.126 69 I HN 0.094 nan 8.210 nan 0.000 0.429 70 E N 0.779 120.736 120.200 -0.405 0.000 2.427 70 E HA 0.000 4.350 4.350 0.000 0.000 0.196 70 E C 1.635 178.116 176.600 -0.198 0.000 1.028 70 E CA 0.783 56.966 56.400 -0.362 0.000 0.864 70 E CB -0.089 29.215 29.700 -0.660 0.000 0.813 70 E HN 0.606 nan 8.360 nan 0.000 0.514 71 G N 0.547 109.251 108.800 -0.161 0.000 2.189 71 G HA2 -0.294 3.666 3.960 0.000 0.000 0.267 71 G HA3 -0.294 3.666 3.960 0.000 0.000 0.267 71 G C 0.383 175.260 174.900 -0.039 0.000 0.975 71 G CA 0.686 45.736 45.100 -0.083 0.000 0.644 71 G HN 0.200 nan 8.290 nan 0.000 0.537 72 V N 1.531 121.425 119.914 -0.033 0.000 3.040 72 V HA 0.739 4.859 4.120 0.000 0.000 0.312 72 V C -2.004 174.171 176.094 0.136 0.000 1.115 72 V CA -1.308 61.022 62.300 0.050 0.000 0.998 72 V CB 2.673 34.537 31.823 0.068 0.000 1.042 72 V HN 0.129 nan 8.190 nan 0.000 0.433 73 P HA 0.439 nan 4.420 nan 0.000 0.280 73 P C -0.952 176.492 177.300 0.240 0.000 1.272 73 P CA -0.546 62.682 63.100 0.214 0.000 0.819 73 P CB 1.454 33.253 31.700 0.166 0.000 1.122 74 L N 0.254 121.568 121.223 0.150 0.000 2.418 74 L HA 0.218 4.558 4.340 0.000 0.000 0.265 74 L C 1.152 178.051 176.870 0.049 0.000 1.143 74 L CA -0.200 54.632 54.840 -0.014 0.000 0.809 74 L CB 0.336 42.258 42.059 -0.229 0.000 1.124 74 L HN 0.375 nan 8.230 nan 0.000 0.456 75 T N 1.153 115.725 114.554 0.030 0.000 2.855 75 T HA -0.058 4.292 4.350 0.000 0.000 0.314 75 T C 0.813 175.578 174.700 0.109 0.000 1.077 75 T CA -0.118 62.029 62.100 0.079 0.000 1.095 75 T CB 0.457 69.357 68.868 0.054 0.000 0.987 75 T HN 0.418 nan 8.240 nan 0.000 0.546 76 F N 1.802 121.773 119.950 0.035 0.000 2.069 76 F HA -0.135 4.392 4.527 0.000 0.000 0.298 76 F C 1.801 177.633 175.800 0.053 0.000 1.113 76 F CA 1.865 59.899 58.000 0.058 0.000 1.214 76 F CB -0.562 38.465 39.000 0.045 0.000 0.978 76 F HN 0.624 nan 8.300 nan 0.000 0.474 77 D N -0.098 120.319 120.400 0.028 0.000 2.123 77 D HA -0.128 4.512 4.640 0.000 0.000 0.196 77 D C 2.508 178.736 176.300 -0.120 0.000 0.992 77 D CA 1.525 55.477 54.000 -0.081 0.000 0.833 77 D CB -0.964 39.841 40.800 0.010 0.000 0.954 77 D HN 0.450 nan 8.370 nan 0.000 0.455 78 G N 0.771 109.525 108.800 -0.077 0.000 2.446 78 G HA2 -0.314 3.646 3.960 0.000 0.000 0.217 78 G HA3 -0.314 3.646 3.960 0.000 0.000 0.217 78 G C 1.471 176.311 174.900 -0.100 0.000 1.168 78 G CA 0.771 45.814 45.100 -0.095 0.000 0.771 78 G HN 0.230 nan 8.290 nan 0.000 0.551 79 K N 0.573 120.907 120.400 -0.109 0.000 2.063 79 K HA -0.001 4.319 4.320 0.000 0.000 0.208 79 K C 2.936 179.547 176.600 0.019 0.000 1.048 79 K CA 1.062 57.338 56.287 -0.018 0.000 0.928 79 K CB -0.231 32.258 32.500 -0.018 0.000 0.713 79 K HN 0.287 nan 8.250 nan 0.000 0.442 80 A N 1.585 124.276 122.820 -0.216 0.000 1.930 80 A HA -0.192 4.128 4.320 0.000 0.000 0.217 80 A C 1.881 179.464 177.584 -0.002 0.000 1.175 80 A CA 1.556 53.511 52.037 -0.135 0.000 0.627 80 A CB -0.683 18.136 19.000 -0.302 0.000 0.815 80 A HN 0.415 nan 8.150 nan 0.000 0.443 81 N N -1.123 117.551 118.700 -0.044 0.000 2.309 81 N HA -0.144 4.596 4.740 0.000 0.000 0.182 81 N C 1.937 177.449 175.510 0.003 0.000 1.018 81 N CA 0.443 53.482 53.050 -0.019 0.000 0.876 81 N CB -0.044 38.419 38.487 -0.041 0.000 0.972 81 N HN 0.282 nan 8.380 nan 0.000 0.434 82 R N 0.898 121.412 120.500 0.024 0.000 2.073 82 R HA -0.017 4.323 4.340 0.000 0.000 0.229 82 R C 2.248 178.558 176.300 0.017 0.000 1.120 82 R CA 0.282 56.417 56.100 0.058 0.000 0.967 82 R CB -0.882 29.502 30.300 0.140 0.000 0.862 82 R HN 0.349 nan 8.270 nan 0.000 0.436 83 L N 0.648 121.823 121.223 -0.080 0.000 2.079 83 L HA -0.207 4.133 4.340 0.000 0.000 0.210 83 L C 2.389 179.045 176.870 -0.357 0.000 1.081 83 L CA 1.458 56.022 54.840 -0.460 0.000 0.752 83 L CB -0.471 41.068 42.059 -0.866 0.000 0.896 83 L HN 0.164 nan 8.230 nan 0.000 0.433 84 A N -0.654 122.100 122.820 -0.111 0.000 1.851 84 A HA -0.249 4.071 4.320 0.000 0.000 0.216 84 A C 2.367 179.921 177.584 -0.050 0.000 1.195 84 A CA 2.188 54.228 52.037 0.005 0.000 0.622 84 A CB -0.928 18.138 19.000 0.110 0.000 0.831 84 A HN 0.476 nan 8.150 nan 0.000 0.444 85 S N -0.391 115.291 115.700 -0.031 0.000 2.389 85 S HA -0.296 4.174 4.470 0.000 0.000 0.231 85 S C 2.016 176.593 174.600 -0.038 0.000 1.052 85 S CA 2.133 60.320 58.200 -0.023 0.000 1.053 85 S CB -0.485 62.713 63.200 -0.004 0.000 0.886 85 S HN 0.560 nan 8.310 nan 0.000 0.456 86 M N 0.270 119.832 119.600 -0.063 0.000 2.123 86 M HA -0.065 4.415 4.480 0.000 0.000 0.263 86 M C 2.225 178.469 176.300 -0.094 0.000 1.069 86 M CA 1.089 56.348 55.300 -0.069 0.000 1.133 86 M CB -0.501 32.055 32.600 -0.073 0.000 1.356 86 M HN 0.155 nan 8.290 nan 0.000 0.415 87 V N 0.332 120.157 119.914 -0.150 0.000 2.287 87 V HA -0.326 3.794 4.120 0.000 0.000 0.248 87 V C 2.339 178.397 176.094 -0.061 0.000 1.053 87 V CA 2.108 64.330 62.300 -0.130 0.000 1.027 87 V CB -0.845 30.872 31.823 -0.178 0.000 0.646 87 V HN 0.489 nan 8.190 nan 0.000 0.447 88 R N 0.219 120.693 120.500 -0.043 0.000 2.170 88 R HA -0.176 4.164 4.340 0.000 0.000 0.242 88 R C 2.153 178.440 176.300 -0.021 0.000 1.145 88 R CA 1.725 57.813 56.100 -0.020 0.000 0.984 88 R CB -0.587 29.704 30.300 -0.014 0.000 0.869 88 R HN 0.575 nan 8.270 nan 0.000 0.455 89 G N -0.383 108.400 108.800 -0.028 0.000 2.511 89 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 89 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 89 G C 1.147 176.034 174.900 -0.022 0.000 1.133 89 G CA 0.399 45.484 45.100 -0.024 0.000 0.792 89 G HN 0.365 nan 8.290 nan 0.000 0.539 90 N N 0.309 118.992 118.700 -0.027 0.000 2.461 90 N HA 0.071 4.811 4.740 0.000 0.000 0.188 90 N C 1.919 177.420 175.510 -0.015 0.000 1.134 90 N CA -0.174 52.863 53.050 -0.022 0.000 0.878 90 N CB -0.173 38.297 38.487 -0.029 0.000 0.972 90 N HN 0.129 nan 8.380 nan 0.000 0.456 91 L N -0.172 121.044 121.223 -0.012 0.000 2.137 91 L HA -0.141 4.199 4.340 0.000 0.000 0.213 91 L C 1.706 178.573 176.870 -0.005 0.000 1.085 91 L CA 2.011 56.847 54.840 -0.006 0.000 0.760 91 L CB -1.252 40.806 42.059 -0.003 0.000 0.893 91 L HN 0.355 nan 8.230 nan 0.000 0.434 92 G N -1.024 107.771 108.800 -0.008 0.000 2.404 92 G HA2 -0.203 3.757 3.960 0.000 0.000 0.215 92 G HA3 -0.203 3.757 3.960 0.000 0.000 0.215 92 G C 1.631 176.527 174.900 -0.005 0.000 1.174 92 G CA 0.711 45.807 45.100 -0.007 0.000 0.780 92 G HN 0.564 nan 8.290 nan 0.000 0.537 93 A N 0.869 123.685 122.820 -0.006 0.000 2.067 93 A HA 0.407 4.727 4.320 0.000 0.000 0.219 93 A C 2.697 180.279 177.584 -0.003 0.000 1.158 93 A CA 1.858 53.892 52.037 -0.004 0.000 0.661 93 A CB -0.477 18.521 19.000 -0.004 0.000 0.801 93 A HN 0.648 nan 8.150 nan 0.000 0.452 94 A N -0.108 122.709 122.820 -0.004 0.000 1.873 94 A HA -0.090 4.230 4.320 0.000 0.000 0.215 94 A C 2.134 179.716 177.584 -0.004 0.000 1.186 94 A CA 1.645 53.680 52.037 -0.003 0.000 0.616 94 A CB -0.533 18.466 19.000 -0.002 0.000 0.823 94 A HN 0.493 nan 8.150 nan 0.000 0.442 95 M N -0.854 118.745 119.600 -0.003 0.000 2.549 95 M HA -0.102 4.378 4.480 0.000 0.000 0.260 95 M C 1.422 177.719 176.300 -0.004 0.000 1.076 95 M CA 0.935 56.233 55.300 -0.003 0.000 1.090 95 M CB -0.108 32.491 32.600 -0.002 0.000 1.418 95 M HN 0.449 nan 8.290 nan 0.000 0.486 96 Q N -0.557 119.241 119.800 -0.003 0.000 2.188 96 Q HA 0.194 4.534 4.340 0.000 0.000 0.212 96 Q C 0.915 176.914 176.000 -0.002 0.000 0.846 96 Q CA 0.152 55.954 55.803 -0.002 0.000 0.989 96 Q CB 0.783 29.520 28.738 -0.001 0.000 1.114 96 Q HN 0.659 nan 8.270 nan 0.000 0.488 97 G N 0.492 109.289 108.800 -0.005 0.000 2.175 97 G HA2 -0.227 3.733 3.960 0.000 0.000 0.244 97 G HA3 -0.227 3.733 3.960 0.000 0.000 0.244 97 G C 0.102 174.999 174.900 -0.004 0.000 0.982 97 G CA -0.172 44.923 45.100 -0.009 0.000 0.641 97 G HN 0.271 nan 8.290 nan 0.000 0.527 98 L N 1.576 122.800 121.223 0.002 0.000 3.073 98 L HA 0.749 5.089 4.340 0.000 0.000 0.242 98 L C 1.407 178.280 176.870 0.005 0.000 1.317 98 L CA -0.126 54.720 54.840 0.009 0.000 1.081 98 L CB -0.048 42.018 42.059 0.011 0.000 1.456 98 L HN 0.533 nan 8.230 nan 0.000 0.525 99 A N 0.229 123.048 122.820 -0.001 0.000 2.366 99 A HA 0.680 5.000 4.320 0.000 0.000 0.249 99 A C -0.079 177.507 177.584 0.002 0.000 1.084 99 A CA -0.085 51.951 52.037 -0.002 0.000 0.794 99 A CB 0.606 19.604 19.000 -0.005 0.000 1.034 99 A HN 0.304 nan 8.150 nan 0.000 0.491 100 V N -1.169 118.744 119.914 -0.002 0.000 2.891 100 V HA 0.734 4.854 4.120 0.000 0.000 0.304 100 V C -0.932 175.157 176.094 -0.008 0.000 1.171 100 V CA -0.729 61.570 62.300 -0.001 0.000 0.943 100 V CB 1.207 33.023 31.823 -0.011 0.000 1.037 100 V HN 0.797 nan 8.190 nan 0.000 0.427 101 V N 5.029 124.948 119.914 0.008 0.000 2.525 101 V HA 0.655 4.775 4.120 0.000 0.000 0.299 101 V C -2.348 173.760 176.094 0.024 0.000 1.034 101 V CA -1.213 61.102 62.300 0.024 0.000 0.863 101 V CB 2.342 34.207 31.823 0.070 0.000 0.999 101 V HN 0.937 nan 8.190 nan 0.000 0.423 102 P HA 0.519 nan 4.420 nan 0.000 0.283 102 P C -1.324 176.071 177.300 0.158 0.000 1.278 102 P CA -0.690 62.394 63.100 -0.028 0.000 0.834 102 P CB 2.519 34.058 31.700 -0.268 0.000 1.150 103 L N 1.633 122.958 121.223 0.169 0.000 2.406 103 L HA 0.389 4.729 4.340 0.000 0.000 0.270 103 L C -1.103 175.911 176.870 0.239 0.000 0.982 103 L CA -1.078 53.912 54.840 0.249 0.000 0.843 103 L CB 1.621 43.805 42.059 0.210 0.000 1.225 103 L HN 0.248 nan 8.230 nan 0.000 0.412 104 L N 6.444 127.852 121.223 0.307 0.000 2.307 104 L HA 0.696 5.036 4.340 0.000 0.000 0.284 104 L C -0.597 176.491 176.870 0.363 0.000 1.023 104 L CA -0.278 54.751 54.840 0.314 0.000 0.810 104 L CB 1.805 44.059 42.059 0.325 0.000 1.231 104 L HN 0.348 nan 8.230 nan 0.000 0.423 105 V N 1.714 121.846 119.914 0.363 0.000 2.914 105 V HA 1.112 5.232 4.120 0.000 0.000 0.314 105 V C -0.190 176.101 176.094 0.328 0.000 1.084 105 V CA -0.026 62.452 62.300 0.297 0.000 0.963 105 V CB 1.258 33.198 31.823 0.194 0.000 1.025 105 V HN 1.015 nan 8.190 nan 0.000 0.432 106 G N 0.755 109.582 108.800 0.046 0.000 2.601 106 G HA2 0.480 4.440 3.960 0.000 0.000 0.291 106 G HA3 0.480 4.440 3.960 0.000 0.000 0.291 106 G C -2.428 172.345 174.900 -0.211 0.000 1.456 106 G CA -0.725 44.376 45.100 0.001 0.000 0.804 106 G HN 1.104 nan 8.290 nan 0.000 0.499 107 Y N 1.598 121.833 120.300 -0.109 0.000 2.518 107 Y HA 0.403 4.953 4.550 -0.000 0.000 0.344 107 Y C 0.178 175.955 175.900 -0.205 0.000 0.982 107 Y CA -0.662 57.354 58.100 -0.139 0.000 1.234 107 Y CB 1.074 39.538 38.460 0.007 0.000 1.114 107 Y HN 0.438 nan 8.280 nan 0.000 0.515 108 D N 5.630 125.784 120.400 -0.410 0.000 2.357 108 D HA -0.024 4.616 4.640 0.000 0.000 0.265 108 D C 0.751 176.947 176.300 -0.175 0.000 1.334 108 D CA 0.321 54.162 54.000 -0.265 0.000 0.984 108 D CB 0.629 41.251 40.800 -0.297 0.000 1.077 108 D HN 0.611 nan 8.370 nan 0.000 0.514 109 L N 2.994 124.179 121.223 -0.063 0.000 2.127 109 L HA -0.124 4.216 4.340 0.000 0.000 0.211 109 L C 1.355 178.195 176.870 -0.051 0.000 1.089 109 L CA 1.421 56.220 54.840 -0.068 0.000 0.757 109 L CB -0.354 41.631 42.059 -0.124 0.000 0.899 109 L HN 0.436 nan 8.230 nan 0.000 0.434 110 D N -0.198 120.183 120.400 -0.032 0.000 2.538 110 D HA 0.238 4.878 4.640 0.000 0.000 0.234 110 D C 0.560 176.834 176.300 -0.043 0.000 1.191 110 D CA 0.188 54.175 54.000 -0.021 0.000 0.828 110 D CB 0.138 40.944 40.800 0.009 0.000 0.981 110 D HN 0.210 nan 8.370 nan 0.000 0.490 111 A N 0.357 123.127 122.820 -0.084 0.000 2.294 111 A HA 0.324 4.644 4.320 0.000 0.000 0.330 111 A C 0.876 178.409 177.584 -0.086 0.000 1.133 111 A CA -0.646 51.328 52.037 -0.106 0.000 0.836 111 A CB 1.559 20.446 19.000 -0.190 0.000 1.190 111 A HN -0.105 nan 8.150 nan 0.000 0.492 112 D N 0.070 120.425 120.400 -0.076 0.000 2.165 112 D HA -0.053 4.587 4.640 0.000 0.000 0.213 112 D C -0.400 175.861 176.300 -0.064 0.000 0.983 112 D CA 0.677 54.643 54.000 -0.056 0.000 0.881 112 D CB -0.286 40.489 40.800 -0.043 0.000 1.028 112 D HN 0.544 nan 8.370 nan 0.000 0.457 113 D N 2.359 122.713 120.400 -0.076 0.000 2.359 113 D HA -0.029 4.611 4.640 0.000 0.000 0.273 113 D C 0.978 177.211 176.300 -0.112 0.000 1.362 113 D CA 0.219 54.173 54.000 -0.077 0.000 1.010 113 D CB 0.732 41.487 40.800 -0.075 0.000 1.090 113 D HN 0.066 nan 8.370 nan 0.000 0.521 114 E N 0.658 120.812 120.200 -0.077 0.000 2.455 114 E HA -0.125 4.225 4.350 0.000 0.000 0.202 114 E C 1.693 178.243 176.600 -0.083 0.000 1.045 114 E CA 0.455 56.812 56.400 -0.073 0.000 0.872 114 E CB 0.205 29.916 29.700 0.019 0.000 0.792 114 E HN 0.446 nan 8.360 nan 0.000 0.542 115 S N -0.309 115.343 115.700 -0.079 0.000 2.470 115 S HA 0.097 4.567 4.470 0.000 0.000 0.222 115 S C 1.533 176.062 174.600 -0.118 0.000 1.024 115 S CA -0.145 58.016 58.200 -0.064 0.000 0.931 115 S CB 0.293 63.477 63.200 -0.026 0.000 0.791 115 S HN 0.017 nan 8.310 nan 0.000 0.513 116 R N 1.109 121.521 120.500 -0.147 0.000 2.507 116 R HA 0.495 4.835 4.340 0.000 0.000 0.298 116 R C 1.568 177.713 176.300 -0.258 0.000 0.999 116 R CA 0.539 56.543 56.100 -0.160 0.000 1.082 116 R CB -0.800 29.437 30.300 -0.105 0.000 1.246 116 R HN 0.506 nan 8.270 nan 0.000 0.553 117 A N 0.983 123.561 122.820 -0.403 0.000 2.125 117 A HA 0.034 4.354 4.320 0.000 0.000 0.219 117 A C 1.283 178.489 177.584 -0.630 0.000 1.156 117 A CA 1.060 52.718 52.037 -0.631 0.000 0.671 117 A CB -0.313 17.976 19.000 -1.185 0.000 0.794 117 A HN 0.262 nan 8.150 nan 0.000 0.459 118 G N -0.195 108.322 108.800 -0.473 0.000 2.403 118 G HA2 0.500 4.460 3.960 0.000 0.000 0.259 118 G HA3 0.500 4.460 3.960 0.000 0.000 0.259 118 G C -0.133 174.597 174.900 -0.283 0.000 1.244 118 G CA -0.519 44.375 45.100 -0.344 0.000 0.849 118 G HN 0.486 nan 8.290 nan 0.000 0.532 119 R N 0.856 121.170 120.500 -0.311 0.000 2.771 119 R HA 0.558 4.898 4.340 0.000 0.000 0.274 119 R C -1.032 175.222 176.300 -0.077 0.000 0.987 119 R CA -0.818 55.139 56.100 -0.239 0.000 0.908 119 R CB 2.500 32.563 30.300 -0.395 0.000 1.213 119 R HN 0.425 nan 8.270 nan 0.000 0.468 120 I N 1.752 122.328 120.570 0.011 0.000 2.466 120 I HA 0.396 4.566 4.170 0.000 0.000 0.289 120 I C -0.900 175.256 176.117 0.066 0.000 1.026 120 I CA -1.044 60.302 61.300 0.077 0.000 1.078 120 I CB 2.311 40.331 38.000 0.034 0.000 1.249 120 I HN 0.177 nan 8.210 nan 0.000 0.429 121 V N 4.908 124.892 119.914 0.117 0.000 2.487 121 V HA 0.433 4.553 4.120 0.000 0.000 0.298 121 V C 0.058 176.104 176.094 -0.080 0.000 1.028 121 V CA -0.462 61.819 62.300 -0.032 0.000 0.860 121 V CB 2.064 33.857 31.823 -0.050 0.000 0.991 121 V HN 0.878 nan 8.190 nan 0.000 0.427 122 S N 4.558 120.150 115.700 -0.181 0.000 2.690 122 S HA 0.844 5.314 4.470 0.000 0.000 0.291 122 S C -1.109 173.393 174.600 -0.163 0.000 1.138 122 S CA -0.564 57.620 58.200 -0.026 0.000 1.013 122 S CB 1.547 64.717 63.200 -0.051 0.000 1.053 122 S HN 0.451 nan 8.310 nan 0.000 0.539 123 Y N -0.667 119.728 120.300 0.157 0.000 2.605 123 Y HA 0.568 5.118 4.550 0.000 0.000 0.343 123 Y C 0.132 176.134 175.900 0.170 0.000 1.036 123 Y CA -0.968 57.223 58.100 0.151 0.000 1.065 123 Y CB 1.338 39.819 38.460 0.035 0.000 1.288 123 Y HN 0.619 nan 8.280 nan 0.000 0.481 124 D N -0.658 119.955 120.400 0.355 0.000 2.529 124 D HA 0.351 4.991 4.640 0.000 0.000 0.273 124 D C 0.712 177.101 176.300 0.148 0.000 1.197 124 D CA -0.108 54.032 54.000 0.235 0.000 1.070 124 D CB 1.710 42.643 40.800 0.222 0.000 1.134 124 D HN 0.324 nan 8.370 nan 0.000 0.590 125 V N -1.350 118.620 119.914 0.093 0.000 3.644 125 V HA 0.049 4.169 4.120 0.000 0.000 0.267 125 V C 1.539 177.658 176.094 0.041 0.000 1.277 125 V CA 0.261 62.593 62.300 0.053 0.000 1.096 125 V CB -0.329 31.513 31.823 0.032 0.000 0.828 125 V HN 0.406 nan 8.190 nan 0.000 0.446 126 V N -1.700 118.247 119.914 0.054 0.000 3.649 126 V HA 0.717 4.837 4.120 0.000 0.000 0.275 126 V C 1.540 177.654 176.094 0.033 0.000 1.281 126 V CA 0.757 63.079 62.300 0.036 0.000 1.143 126 V CB -0.652 31.193 31.823 0.037 0.000 0.892 126 V HN 0.999 nan 8.190 nan 0.000 0.441 127 G N -0.617 108.216 108.800 0.055 0.000 2.144 127 G HA2 -0.094 3.866 3.960 0.000 0.000 0.218 127 G HA3 -0.094 3.866 3.960 0.000 0.000 0.218 127 G C 0.489 175.422 174.900 0.055 0.000 0.988 127 G CA -0.155 44.977 45.100 0.054 0.000 0.659 127 G HN 1.339 nan 8.290 nan 0.000 0.522 128 G N -0.174 108.650 108.800 0.039 0.000 2.476 128 G HA2 0.698 4.658 3.960 0.000 0.000 0.269 128 G HA3 0.698 4.658 3.960 0.000 0.000 0.269 128 G C 0.169 174.912 174.900 -0.261 0.000 1.195 128 G CA -0.083 44.932 45.100 -0.142 0.000 0.843 128 G HN 0.988 nan 8.290 nan 0.000 0.545 129 R N -0.362 119.765 120.500 -0.621 0.000 2.750 129 R HA 0.676 5.016 4.340 0.000 0.000 0.281 129 R C -1.833 173.871 176.300 -0.994 0.000 0.972 129 R CA -0.996 54.637 56.100 -0.779 0.000 0.912 129 R CB 1.628 31.562 30.300 -0.610 0.000 1.187 129 R HN 0.467 nan 8.270 nan 0.000 0.464 130 Y N -0.315 119.750 120.300 -0.392 0.000 2.492 130 Y HA 0.295 4.845 4.550 -0.000 0.000 0.346 130 Y C -0.192 175.556 175.900 -0.253 0.000 0.997 130 Y CA -1.207 56.735 58.100 -0.263 0.000 1.025 130 Y CB 2.200 40.522 38.460 -0.230 0.000 1.263 130 Y HN 0.455 nan 8.280 nan 0.000 0.454 131 E N 2.457 122.632 120.200 -0.042 0.000 2.229 131 E HA 0.105 4.455 4.350 0.000 0.000 0.283 131 E C 0.145 176.688 176.600 -0.094 0.000 1.030 131 E CA 0.046 56.411 56.400 -0.058 0.000 0.836 131 E CB 1.348 31.025 29.700 -0.039 0.000 1.068 131 E HN 0.736 nan 8.360 nan 0.000 0.401 132 E N 2.791 122.907 120.200 -0.140 0.000 2.014 132 E HA -0.109 4.241 4.350 0.000 0.000 0.190 132 E C 0.216 176.715 176.600 -0.168 0.000 0.980 132 E CA 0.652 56.918 56.400 -0.223 0.000 0.807 132 E CB -0.116 29.408 29.700 -0.294 0.000 0.770 132 E HN 0.606 nan 8.360 nan 0.000 0.451 133 R N -0.649 119.778 120.500 -0.122 0.000 3.251 133 R HA -0.207 4.133 4.340 0.000 0.000 0.249 133 R C 0.237 176.476 176.300 -0.102 0.000 0.949 133 R CA 0.758 56.804 56.100 -0.089 0.000 0.645 133 R CB -2.608 27.654 30.300 -0.063 0.000 1.065 133 R HN 0.160 nan 8.270 nan 0.000 0.452 134 A N -0.544 122.177 122.820 -0.164 0.000 2.653 134 A HA 0.561 4.881 4.320 0.000 0.000 0.248 134 A C 1.530 178.988 177.584 -0.210 0.000 1.211 134 A CA 0.774 52.686 52.037 -0.208 0.000 0.991 134 A CB 0.847 19.615 19.000 -0.387 0.000 1.252 134 A HN 1.448 nan 8.150 nan 0.000 0.593 135 G N -0.972 107.741 108.800 -0.146 0.000 2.299 135 G HA2 -0.265 3.695 3.960 0.000 0.000 0.237 135 G HA3 -0.265 3.695 3.960 0.000 0.000 0.237 135 G C 0.139 174.848 174.900 -0.318 0.000 1.027 135 G CA 0.840 45.888 45.100 -0.087 0.000 0.619 135 G HN 1.851 nan 8.290 nan 0.000 0.513 136 Y N -2.008 118.054 120.300 -0.396 0.000 2.670 136 Y HA 0.887 5.437 4.550 -0.000 0.000 0.334 136 Y C -0.615 175.280 175.900 -0.009 0.000 1.185 136 Y CA -1.158 56.779 58.100 -0.271 0.000 1.053 136 Y CB 1.052 39.236 38.460 -0.459 0.000 1.298 136 Y HN 0.563 nan 8.280 nan 0.000 0.459 137 H N 0.274 119.339 119.070 -0.008 0.000 2.987 137 H HA 0.832 5.388 4.556 -0.000 0.000 0.316 137 H C -1.756 173.618 175.328 0.076 0.000 1.380 137 H CA -0.083 55.951 56.048 -0.023 0.000 1.160 137 H CB 1.901 31.620 29.762 -0.072 0.000 1.865 137 H HN 1.214 nan 8.280 nan 0.000 0.521 138 A N 0.942 123.507 122.820 -0.427 0.000 2.593 138 A HA 0.819 5.138 4.320 0.000 0.000 0.290 138 A C -1.362 176.095 177.584 -0.213 0.000 1.126 138 A CA -0.057 51.871 52.037 -0.182 0.000 0.695 138 A CB 1.081 20.029 19.000 -0.088 0.000 1.290 138 A HN 1.231 nan 8.150 nan 0.000 0.414 139 V N -2.875 117.007 119.914 -0.053 0.000 3.147 139 V HA 0.968 5.088 4.120 0.000 0.000 0.299 139 V C 0.028 176.132 176.094 0.016 0.000 1.302 139 V CA -0.008 62.285 62.300 -0.011 0.000 1.015 139 V CB 0.831 32.688 31.823 0.057 0.000 1.086 139 V HN 2.941 nan 8.190 nan 0.000 0.437 140 G N 2.022 110.832 108.800 0.017 0.000 2.555 140 G HA2 0.245 4.205 3.960 0.000 0.000 0.686 140 G HA3 0.245 4.205 3.960 0.000 0.000 0.686 140 G C 0.545 175.461 174.900 0.028 0.000 1.275 140 G CA 0.216 45.337 45.100 0.035 0.000 0.871 140 G HN 2.347 nan 8.290 nan 0.000 0.603 141 S N -0.697 115.031 115.700 0.048 0.000 2.378 141 S HA -0.120 4.350 4.470 0.000 0.000 0.229 141 S C 2.516 177.172 174.600 0.093 0.000 1.052 141 S CA 2.530 60.766 58.200 0.059 0.000 1.084 141 S CB -0.743 62.509 63.200 0.087 0.000 0.950 141 S HN 2.279 nan 8.310 nan 0.000 0.440 142 G N 1.172 110.048 108.800 0.127 0.000 2.744 142 G HA2 0.049 4.009 3.960 0.000 0.000 0.211 142 G HA3 0.049 4.009 3.960 0.000 0.000 0.211 142 G C 1.490 176.469 174.900 0.131 0.000 1.143 142 G CA 0.812 46.045 45.100 0.221 0.000 0.788 142 G HN 0.765 nan 8.290 nan 0.000 0.534 143 S N 0.597 116.315 115.700 0.030 0.000 2.389 143 S HA -0.216 4.254 4.470 0.000 0.000 0.231 143 S C 2.231 176.782 174.600 -0.081 0.000 1.052 143 S CA 1.224 59.403 58.200 -0.035 0.000 1.053 143 S CB -0.422 62.730 63.200 -0.080 0.000 0.886 143 S HN 0.155 nan 8.310 nan 0.000 0.456 144 L N 0.088 121.210 121.223 -0.169 0.000 1.989 144 L HA -0.051 4.289 4.340 0.000 0.000 0.211 144 L C 2.471 179.183 176.870 -0.262 0.000 1.071 144 L CA 2.171 56.832 54.840 -0.299 0.000 0.749 144 L CB -1.234 40.507 42.059 -0.531 0.000 0.890 144 L HN 0.419 nan 8.230 nan 0.000 0.431 145 F N -0.145 119.806 119.950 0.002 0.000 2.084 145 F HA -0.147 4.380 4.527 -0.000 0.000 0.296 145 F C 2.674 178.480 175.800 0.010 0.000 1.111 145 F CA 1.053 59.059 58.000 0.009 0.000 1.224 145 F CB -0.948 38.058 39.000 0.011 0.000 0.991 145 F HN 0.137 nan 8.300 nan 0.000 0.471 146 A N 0.684 123.625 122.820 0.202 0.000 1.884 146 A HA -0.288 4.032 4.320 0.000 0.000 0.219 146 A C 2.196 179.823 177.584 0.071 0.000 1.197 146 A CA 2.248 54.353 52.037 0.114 0.000 0.637 146 A CB -0.874 18.179 19.000 0.088 0.000 0.827 146 A HN 0.353 nan 8.150 nan 0.000 0.450 147 K N -0.406 120.034 120.400 0.067 0.000 2.074 147 K HA -0.125 4.195 4.320 0.000 0.000 0.209 147 K C 2.332 179.001 176.600 0.114 0.000 1.048 147 K CA 1.596 57.966 56.287 0.139 0.000 0.926 147 K CB -0.294 32.267 32.500 0.101 0.000 0.713 147 K HN 0.442 nan 8.250 nan 0.000 0.444 148 S N 0.536 116.281 115.700 0.076 0.000 2.423 148 S HA -0.095 4.375 4.470 0.000 0.000 0.231 148 S C 1.969 176.591 174.600 0.036 0.000 1.014 148 S CA 1.048 59.289 58.200 0.068 0.000 0.965 148 S CB -0.067 63.178 63.200 0.074 0.000 0.785 148 S HN 0.426 nan 8.310 nan 0.000 0.495 149 A N 1.549 124.387 122.820 0.030 0.000 1.872 149 A HA 0.055 4.375 4.320 0.000 0.000 0.214 149 A C 1.891 179.427 177.584 -0.080 0.000 1.187 149 A CA 0.889 52.929 52.037 0.006 0.000 0.614 149 A CB -0.555 18.467 19.000 0.036 0.000 0.826 149 A HN 0.371 nan 8.150 nan 0.000 0.442 150 L N 0.290 121.396 121.223 -0.196 0.000 2.127 150 L HA -0.155 4.185 4.340 0.000 0.000 0.211 150 L C 2.279 178.795 176.870 -0.589 0.000 1.089 150 L CA 2.078 56.629 54.840 -0.482 0.000 0.757 150 L CB -1.283 40.218 42.059 -0.931 0.000 0.899 150 L HN 0.510 nan 8.230 nan 0.000 0.434 151 K N -0.466 119.708 120.400 -0.377 0.000 2.211 151 K HA -0.196 4.124 4.320 0.000 0.000 0.204 151 K C 1.864 178.458 176.600 -0.010 0.000 1.047 151 K CA 1.093 57.341 56.287 -0.065 0.000 0.935 151 K CB 0.306 32.866 32.500 0.100 0.000 0.728 151 K HN 0.210 nan 8.250 nan 0.000 0.452 152 K N 0.137 120.516 120.400 -0.036 0.000 2.240 152 K HA 0.055 4.375 4.320 0.000 0.000 0.202 152 K C 2.017 178.617 176.600 -0.001 0.000 1.053 152 K CA 0.807 57.094 56.287 0.001 0.000 0.973 152 K CB 0.026 32.530 32.500 0.006 0.000 0.924 152 K HN 0.301 nan 8.250 nan 0.000 0.477 153 I N -1.725 118.837 120.570 -0.015 0.000 3.684 153 I HA 0.099 4.269 4.170 0.000 0.000 0.304 153 I C 0.324 176.449 176.117 0.013 0.000 1.278 153 I CA -0.296 61.002 61.300 -0.004 0.000 1.272 153 I CB -0.198 37.800 38.000 -0.003 0.000 1.029 153 I HN -0.129 nan 8.210 nan 0.000 0.458 154 Y N 3.463 123.688 120.300 -0.125 0.000 2.336 154 Y HA 0.469 5.019 4.550 0.000 0.000 0.335 154 Y C 0.056 175.949 175.900 -0.012 0.000 1.046 154 Y CA -0.872 57.172 58.100 -0.093 0.000 1.198 154 Y CB 0.787 39.119 38.460 -0.212 0.000 1.182 154 Y HN 0.242 nan 8.280 nan 0.000 0.502 155 S N 7.003 122.292 115.700 -0.685 0.000 2.473 155 S HA 0.573 5.043 4.470 0.000 0.000 0.307 155 S C -2.484 171.621 174.600 -0.825 0.000 1.094 155 S CA -1.449 56.434 58.200 -0.529 0.000 1.070 155 S CB 1.922 64.969 63.200 -0.255 0.000 1.019 155 S HN 0.554 nan 8.310 nan 0.000 0.480 156 P HA -0.087 nan 4.420 nan 0.000 0.250 156 P C -0.731 176.506 177.300 -0.106 0.000 1.363 156 P CA 0.345 63.330 63.100 -0.192 0.000 0.832 156 P CB -0.302 31.393 31.700 -0.008 0.000 1.074 157 D N -0.734 119.669 120.400 0.005 0.000 2.570 157 D HA 0.234 4.874 4.640 0.000 0.000 0.243 157 D C 0.165 176.484 176.300 0.032 0.000 1.171 157 D CA 0.863 54.892 54.000 0.048 0.000 0.879 157 D CB -0.373 40.449 40.800 0.037 0.000 1.143 157 D HN 0.265 nan 8.370 nan 0.000 0.511 158 S N 0.964 116.720 115.700 0.092 0.000 2.661 158 S HA 0.394 4.864 4.470 0.000 0.000 0.268 158 S C -1.060 173.584 174.600 0.074 0.000 1.162 158 S CA -1.325 56.901 58.200 0.043 0.000 0.817 158 S CB 0.906 64.081 63.200 -0.042 0.000 1.141 158 S HN 0.189 nan 8.310 nan 0.000 0.477 159 D N 1.175 121.573 120.400 -0.004 0.000 2.383 159 D HA 0.121 4.761 4.640 0.000 0.000 0.233 159 D C 1.009 177.175 176.300 -0.225 0.000 1.233 159 D CA 0.269 54.241 54.000 -0.047 0.000 0.881 159 D CB 0.300 41.063 40.800 -0.062 0.000 1.212 159 D HN 0.722 nan 8.370 nan 0.000 0.467 160 E N 0.139 120.171 120.200 -0.280 0.000 2.299 160 E HA -0.147 4.203 4.350 0.000 0.000 0.193 160 E C 1.153 177.527 176.600 -0.377 0.000 0.998 160 E CA 0.457 56.468 56.400 -0.648 0.000 0.851 160 E CB 0.259 29.804 29.700 -0.258 0.000 0.795 160 E HN 0.474 nan 8.360 nan 0.000 0.492 161 E N -0.484 119.601 120.200 -0.192 0.000 2.230 161 E HA -0.055 4.295 4.350 0.000 0.000 0.192 161 E C 1.516 178.055 176.600 -0.102 0.000 0.987 161 E CA 0.749 57.079 56.400 -0.117 0.000 0.841 161 E CB 0.338 29.998 29.700 -0.067 0.000 0.783 161 E HN 0.166 nan 8.360 nan 0.000 0.481 162 T N 0.408 114.893 114.554 -0.115 0.000 2.812 162 T HA -0.056 4.294 4.350 0.000 0.000 0.264 162 T C 1.861 176.518 174.700 -0.072 0.000 1.042 162 T CA 1.114 63.165 62.100 -0.081 0.000 1.140 162 T CB -0.073 68.749 68.868 -0.077 0.000 0.870 162 T HN 0.198 nan 8.240 nan 0.000 0.445 163 A N 1.174 123.921 122.820 -0.122 0.000 1.897 163 A HA 0.074 4.394 4.320 0.000 0.000 0.215 163 A C 2.205 179.782 177.584 -0.012 0.000 1.181 163 A CA 1.018 53.035 52.037 -0.034 0.000 0.620 163 A CB -0.775 18.184 19.000 -0.069 0.000 0.821 163 A HN 0.398 nan 8.150 nan 0.000 0.443 164 L N -0.295 120.877 121.223 -0.085 0.000 2.191 164 L HA -0.079 4.261 4.340 0.000 0.000 0.212 164 L C 2.403 179.281 176.870 0.014 0.000 1.103 164 L CA 2.039 56.864 54.840 -0.024 0.000 0.769 164 L CB -0.402 41.627 42.059 -0.049 0.000 0.908 164 L HN 0.456 nan 8.230 nan 0.000 0.438 165 R N -0.873 119.627 120.500 0.000 0.000 2.073 165 R HA -0.071 4.269 4.340 0.000 0.000 0.229 165 R C 2.212 178.537 176.300 0.042 0.000 1.120 165 R CA 1.117 57.229 56.100 0.020 0.000 0.967 165 R CB -0.316 29.983 30.300 -0.001 0.000 0.862 165 R HN 0.451 nan 8.270 nan 0.000 0.436 166 A N 0.969 123.814 122.820 0.041 0.000 1.908 166 A HA -0.142 4.178 4.320 0.000 0.000 0.218 166 A C 2.330 179.960 177.584 0.078 0.000 1.181 166 A CA 1.800 53.873 52.037 0.061 0.000 0.627 166 A CB -0.809 18.247 19.000 0.094 0.000 0.818 166 A HN 0.539 nan 8.150 nan 0.000 0.445 167 A N 0.249 123.122 122.820 0.088 0.000 1.835 167 A HA -0.124 4.196 4.320 0.000 0.000 0.215 167 A C 2.070 179.709 177.584 0.092 0.000 1.199 167 A CA 1.609 53.702 52.037 0.092 0.000 0.615 167 A CB -0.823 18.235 19.000 0.098 0.000 0.838 167 A HN 0.502 nan 8.150 nan 0.000 0.444 168 I N -0.314 120.314 120.570 0.095 0.000 2.399 168 I HA -0.295 3.875 4.170 0.000 0.000 0.254 168 I C 2.506 178.728 176.117 0.175 0.000 1.146 168 I CA 1.886 63.258 61.300 0.120 0.000 1.412 168 I CB -0.389 37.690 38.000 0.131 0.000 1.076 168 I HN 0.605 nan 8.210 nan 0.000 0.432 169 E N 1.112 121.404 120.200 0.153 0.000 2.076 169 E HA -0.193 4.157 4.350 0.000 0.000 0.190 169 E C 2.316 179.013 176.600 0.162 0.000 0.979 169 E CA 1.447 57.950 56.400 0.172 0.000 0.807 169 E CB 0.075 29.825 29.700 0.084 0.000 0.761 169 E HN 0.520 nan 8.360 nan 0.000 0.454 170 S N 0.726 116.489 115.700 0.106 0.000 2.399 170 S HA -0.137 4.333 4.470 0.000 0.000 0.231 170 S C 2.055 176.713 174.600 0.096 0.000 1.022 170 S CA 0.862 59.115 58.200 0.087 0.000 0.983 170 S CB -0.535 62.699 63.200 0.057 0.000 0.803 170 S HN 0.314 nan 8.310 nan 0.000 0.480 171 L N -0.941 120.334 121.223 0.086 0.000 2.201 171 L HA -0.000 4.340 4.340 0.000 0.000 0.212 171 L C 2.523 179.396 176.870 0.004 0.000 1.105 171 L CA 1.303 56.165 54.840 0.037 0.000 0.775 171 L CB -0.579 41.482 42.059 0.003 0.000 0.913 171 L HN 0.283 nan 8.230 nan 0.000 0.440 172 Y N 0.715 121.024 120.300 0.015 0.000 2.200 172 Y HA -0.248 4.302 4.550 0.000 0.000 0.290 172 Y C 2.471 178.361 175.900 -0.017 0.000 1.137 172 Y CA 1.449 59.548 58.100 -0.002 0.000 1.163 172 Y CB 0.117 38.578 38.460 0.002 0.000 0.988 172 Y HN 0.221 nan 8.280 nan 0.000 0.518 173 D N -0.482 120.024 120.400 0.177 0.000 2.178 173 D HA -0.143 4.497 4.640 0.000 0.000 0.202 173 D C 2.153 178.463 176.300 0.018 0.000 0.974 173 D CA 1.189 55.239 54.000 0.084 0.000 0.841 173 D CB -0.387 40.460 40.800 0.079 0.000 0.953 173 D HN 0.398 nan 8.370 nan 0.000 0.478 174 A N 1.316 124.167 122.820 0.051 0.000 1.873 174 A HA -0.010 4.310 4.320 0.000 0.000 0.215 174 A C 2.342 179.889 177.584 -0.062 0.000 1.186 174 A CA 1.931 53.999 52.037 0.053 0.000 0.616 174 A CB -0.696 18.375 19.000 0.118 0.000 0.823 174 A HN 0.217 nan 8.150 nan 0.000 0.442 175 A N -0.147 122.644 122.820 -0.048 0.000 2.024 175 A HA -0.209 4.111 4.320 0.000 0.000 0.220 175 A C 1.721 179.246 177.584 -0.098 0.000 1.164 175 A CA 1.857 53.848 52.037 -0.077 0.000 0.643 175 A CB -0.559 18.375 19.000 -0.110 0.000 0.806 175 A HN 0.500 nan 8.150 nan 0.000 0.451 176 D N 0.176 120.512 120.400 -0.105 0.000 2.117 176 D HA -0.111 4.529 4.640 0.000 0.000 0.197 176 D C 0.835 176.996 176.300 -0.232 0.000 0.987 176 D CA 1.525 55.450 54.000 -0.125 0.000 0.829 176 D CB -0.162 40.577 40.800 -0.102 0.000 0.961 176 D HN 0.507 nan 8.370 nan 0.000 0.460 177 D N -0.407 119.719 120.400 -0.457 0.000 2.417 177 D HA -0.010 4.630 4.640 0.000 0.000 0.207 177 D C -0.002 176.023 176.300 -0.459 0.000 1.075 177 D CA 0.038 53.656 54.000 -0.637 0.000 0.851 177 D CB 0.684 40.670 40.800 -1.357 0.000 0.976 177 D HN 0.088 nan 8.370 nan 0.000 0.505 178 D N 0.710 120.937 120.400 -0.288 0.000 2.414 178 D HA 0.053 4.693 4.640 0.000 0.000 0.232 178 D C 1.195 177.487 176.300 -0.014 0.000 1.070 178 D CA -0.402 53.584 54.000 -0.024 0.000 0.839 178 D CB 1.410 42.291 40.800 0.135 0.000 1.079 178 D HN -0.169 nan 8.370 nan 0.000 0.521 179 S N 2.514 118.216 115.700 0.004 0.000 2.507 179 S HA -0.059 4.411 4.470 0.000 0.000 0.235 179 S C 1.636 176.247 174.600 0.019 0.000 0.988 179 S CA 0.616 58.817 58.200 0.001 0.000 0.944 179 S CB -0.036 63.169 63.200 0.008 0.000 0.762 179 S HN 0.404 nan 8.310 nan 0.000 0.526 180 A N 0.488 123.336 122.820 0.047 0.000 2.251 180 A HA 0.317 4.637 4.320 0.000 0.000 0.209 180 A C 1.798 179.409 177.584 0.045 0.000 1.187 180 A CA 0.799 52.874 52.037 0.063 0.000 0.823 180 A CB -0.406 18.658 19.000 0.106 0.000 0.846 180 A HN 0.531 nan 8.150 nan 0.000 0.486 181 T N -1.270 113.298 114.554 0.025 0.000 3.507 181 T HA 0.450 4.800 4.350 0.000 0.000 0.197 181 T C 1.139 175.816 174.700 -0.037 0.000 0.847 181 T CA 0.677 62.780 62.100 0.004 0.000 1.531 181 T CB -0.514 68.364 68.868 0.017 0.000 1.834 181 T HN 1.269 nan 8.240 nan 0.000 0.433 182 G N 1.837 110.599 108.800 -0.062 0.000 2.370 182 G HA2 -0.031 3.929 3.960 0.000 0.000 0.295 182 G HA3 -0.031 3.929 3.960 0.000 0.000 0.295 182 G C 0.637 175.447 174.900 -0.150 0.000 1.045 182 G CA 0.316 45.356 45.100 -0.101 0.000 1.199 182 G HN 0.747 nan 8.290 nan 0.000 0.513 183 G N 1.112 109.796 108.800 -0.194 0.000 2.434 183 G HA2 0.317 4.277 3.960 0.000 0.000 0.150 183 G HA3 0.317 4.277 3.960 0.000 0.000 0.150 183 G C -1.363 173.323 174.900 -0.357 0.000 1.744 183 G CA 0.342 45.296 45.100 -0.243 0.000 0.973 183 G HN 0.559 nan 8.290 nan 0.000 0.397 184 P HA 0.140 nan 4.420 nan 0.000 0.261 184 P C -0.870 176.127 177.300 -0.505 0.000 1.183 184 P CA 0.563 63.347 63.100 -0.527 0.000 0.761 184 P CB 0.653 32.008 31.700 -0.576 0.000 0.785 185 D N 3.917 124.081 120.400 -0.393 0.000 2.421 185 D HA 0.108 4.748 4.640 0.000 0.000 0.254 185 D C 0.934 177.079 176.300 -0.260 0.000 1.238 185 D CA -0.349 53.503 54.000 -0.248 0.000 0.919 185 D CB 0.931 41.601 40.800 -0.216 0.000 1.152 185 D HN 0.139 nan 8.370 nan 0.000 0.552 186 L N 1.959 123.141 121.223 -0.069 0.000 2.083 186 L HA -0.139 4.201 4.340 0.000 0.000 0.209 186 L C 2.250 179.116 176.870 -0.007 0.000 1.083 186 L CA 1.140 55.985 54.840 0.009 0.000 0.752 186 L CB -0.425 41.705 42.059 0.117 0.000 0.899 186 L HN 0.379 nan 8.230 nan 0.000 0.433 187 T N -0.571 113.970 114.554 -0.021 0.000 2.737 187 T HA -0.160 4.190 4.350 0.000 0.000 0.265 187 T C 1.983 176.664 174.700 -0.032 0.000 1.038 187 T CA 1.307 63.399 62.100 -0.014 0.000 1.144 187 T CB -0.137 68.724 68.868 -0.013 0.000 0.866 187 T HN 0.322 nan 8.240 nan 0.000 0.434 188 R N 0.333 120.788 120.500 -0.075 0.000 2.246 188 R HA 0.312 4.652 4.340 0.000 0.000 0.199 188 R C 1.383 177.625 176.300 -0.096 0.000 0.984 188 R CA 0.427 56.482 56.100 -0.076 0.000 1.015 188 R CB 0.252 30.499 30.300 -0.089 0.000 0.930 188 R HN 0.422 nan 8.270 nan 0.000 0.475 189 G N 1.759 110.448 108.800 -0.185 0.000 2.291 189 G HA2 -0.189 3.771 3.960 0.000 0.000 0.271 189 G HA3 -0.189 3.771 3.960 0.000 0.000 0.271 189 G C -0.303 174.367 174.900 -0.382 0.000 1.099 189 G CA -0.380 44.586 45.100 -0.224 0.000 0.919 189 G HN 0.099 nan 8.290 nan 0.000 0.496 190 I N 0.738 120.931 120.570 -0.629 0.000 2.328 190 I HA 0.494 4.664 4.170 0.000 0.000 0.287 190 I C -0.114 175.648 176.117 -0.592 0.000 1.012 190 I CA -1.360 59.697 61.300 -0.404 0.000 1.195 190 I CB 0.512 38.359 38.000 -0.254 0.000 1.350 190 I HN 0.152 nan 8.210 nan 0.000 0.464 191 Y N 6.062 126.343 120.300 -0.032 0.000 2.485 191 Y HA 0.523 5.073 4.550 0.000 0.000 0.345 191 Y C -2.173 173.710 175.900 -0.027 0.000 0.998 191 Y CA -2.937 55.144 58.100 -0.030 0.000 1.059 191 Y CB 1.004 39.459 38.460 -0.008 0.000 1.234 191 Y HN 0.404 nan 8.280 nan 0.000 0.461 192 P HA 0.028 nan 4.420 nan 0.000 0.267 192 P C -0.506 176.842 177.300 0.080 0.000 1.201 192 P CA 0.208 63.350 63.100 0.070 0.000 0.775 192 P CB 0.484 32.222 31.700 0.064 0.000 0.854 193 T N 1.190 115.778 114.554 0.057 0.000 2.867 193 T HA 0.675 5.025 4.350 0.000 0.000 0.282 193 T C -0.206 174.536 174.700 0.070 0.000 1.000 193 T CA -0.159 61.975 62.100 0.056 0.000 1.042 193 T CB 1.059 69.943 68.868 0.027 0.000 0.973 193 T HN 0.456 nan 8.240 nan 0.000 0.465 194 A N 1.903 124.773 122.820 0.084 0.000 2.569 194 A HA 0.904 5.224 4.320 0.000 0.000 0.290 194 A C -1.511 176.120 177.584 0.079 0.000 1.136 194 A CA -0.670 51.415 52.037 0.081 0.000 0.710 194 A CB 1.655 20.698 19.000 0.072 0.000 1.303 194 A HN 0.661 nan 8.150 nan 0.000 0.413 195 V N 0.752 120.701 119.914 0.058 0.000 2.817 195 V HA 0.628 4.748 4.120 0.000 0.000 0.303 195 V C -0.351 175.780 176.094 0.062 0.000 1.151 195 V CA -0.034 62.267 62.300 0.002 0.000 0.929 195 V CB 2.278 34.059 31.823 -0.069 0.000 1.030 195 V HN 1.355 nan 8.190 nan 0.000 0.427 196 T N 2.521 117.112 114.554 0.062 0.000 2.885 196 T HA 0.883 5.233 4.350 0.000 0.000 0.285 196 T C -0.785 173.982 174.700 0.113 0.000 1.019 196 T CA -0.661 61.525 62.100 0.143 0.000 1.010 196 T CB 1.963 70.933 68.868 0.171 0.000 1.022 196 T HN 0.414 nan 8.240 nan 0.000 0.466 197 I N 1.691 122.358 120.570 0.160 0.000 2.478 197 I HA 0.555 4.725 4.170 0.000 0.000 0.287 197 I C 0.001 176.215 176.117 0.162 0.000 1.042 197 I CA -0.554 60.827 61.300 0.135 0.000 1.067 197 I CB 2.308 40.410 38.000 0.170 0.000 1.233 197 I HN 0.843 nan 8.210 nan 0.000 0.431 198 T N 2.284 116.860 114.554 0.036 0.000 2.696 198 T HA 0.145 4.495 4.350 0.000 0.000 0.291 198 T C 0.551 174.839 174.700 -0.687 0.000 1.095 198 T CA -0.256 61.766 62.100 -0.130 0.000 1.026 198 T CB 1.899 70.780 68.868 0.021 0.000 1.390 198 T HN 0.693 nan 8.240 nan 0.000 0.513 199 Q N -0.063 119.137 119.800 -1.000 0.000 2.325 199 Q HA -0.171 4.169 4.340 0.000 0.000 0.211 199 Q C 1.829 177.711 176.000 -0.198 0.000 0.988 199 Q CA 2.017 57.321 55.803 -0.831 0.000 0.887 199 Q CB -0.432 28.110 28.738 -0.327 0.000 0.915 199 Q HN 0.679 nan 8.270 nan 0.000 0.440 200 A N -0.448 122.306 122.820 -0.109 0.000 2.067 200 A HA 0.323 4.643 4.320 0.000 0.000 0.217 200 A C 0.988 178.544 177.584 -0.047 0.000 1.156 200 A CA 1.244 53.267 52.037 -0.024 0.000 0.683 200 A CB -0.093 18.889 19.000 -0.029 0.000 0.808 200 A HN 0.572 nan 8.150 nan 0.000 0.455 201 G N -2.443 106.314 108.800 -0.070 0.000 2.316 201 G HA2 0.490 4.450 3.960 0.000 0.000 0.349 201 G HA3 0.490 4.450 3.960 0.000 0.000 0.349 201 G C -0.370 174.438 174.900 -0.154 0.000 1.274 201 G CA -0.333 44.572 45.100 -0.324 0.000 1.018 201 G HN 1.408 nan 8.290 nan 0.000 0.486 202 A N -0.794 121.915 122.820 -0.184 0.000 2.290 202 A HA 0.857 5.177 4.320 0.000 0.000 0.310 202 A C 0.032 177.550 177.584 -0.110 0.000 1.202 202 A CA 0.082 52.062 52.037 -0.096 0.000 0.837 202 A CB 1.084 20.034 19.000 -0.082 0.000 1.139 202 A HN 2.046 nan 8.150 nan 0.000 0.509 203 V N 2.215 122.076 119.914 -0.089 0.000 2.841 203 V HA 0.350 4.470 4.120 0.000 0.000 0.310 203 V C -0.474 175.562 176.094 -0.097 0.000 1.090 203 V CA -0.960 61.294 62.300 -0.075 0.000 0.930 203 V CB 1.631 33.447 31.823 -0.013 0.000 1.014 203 V HN 0.890 nan 8.190 nan 0.000 0.425 204 H N 1.887 120.964 119.070 0.011 0.000 2.848 204 H HA 0.331 4.887 4.556 -0.000 0.000 0.317 204 H C -0.130 175.202 175.328 0.007 0.000 1.046 204 H CA 0.109 56.162 56.048 0.008 0.000 1.470 204 H CB 1.801 31.559 29.762 -0.006 0.000 1.483 204 H HN 0.469 nan 8.280 nan 0.000 0.548 205 V N 3.879 123.864 119.914 0.118 0.000 2.715 205 V HA -0.041 4.079 4.120 0.000 0.000 0.299 205 V C 0.806 176.936 176.094 0.061 0.000 1.054 205 V CA -0.245 62.097 62.300 0.070 0.000 1.077 205 V CB 1.152 33.006 31.823 0.052 0.000 0.972 205 V HN 0.862 nan 8.190 nan 0.000 0.484 206 S N 2.504 118.221 115.700 0.027 0.000 2.601 206 S HA 0.185 4.655 4.470 0.000 0.000 0.271 206 S C 0.990 175.576 174.600 -0.023 0.000 1.305 206 S CA -0.170 58.031 58.200 0.002 0.000 1.022 206 S CB 1.057 64.252 63.200 -0.009 0.000 0.940 206 S HN 0.836 nan 8.310 nan 0.000 0.525 207 E N 1.244 121.421 120.200 -0.039 0.000 2.160 207 E HA -0.230 4.120 4.350 0.000 0.000 0.195 207 E C 1.595 178.099 176.600 -0.159 0.000 0.991 207 E CA 1.589 57.941 56.400 -0.080 0.000 0.810 207 E CB -0.089 29.572 29.700 -0.066 0.000 0.742 207 E HN 0.844 nan 8.360 nan 0.000 0.466 208 E N -0.387 119.743 120.200 -0.116 0.000 2.017 208 E HA -0.166 4.184 4.350 0.000 0.000 0.193 208 E C 2.151 178.681 176.600 -0.117 0.000 0.997 208 E CA 1.825 58.149 56.400 -0.126 0.000 0.804 208 E CB -0.177 29.478 29.700 -0.076 0.000 0.757 208 E HN 0.289 nan 8.360 nan 0.000 0.448 209 T N 0.762 115.274 114.554 -0.070 0.000 2.778 209 T HA -0.169 4.181 4.350 0.000 0.000 0.269 209 T C 1.918 176.587 174.700 -0.052 0.000 1.050 209 T CA 1.745 63.816 62.100 -0.049 0.000 1.137 209 T CB -0.379 68.474 68.868 -0.024 0.000 0.860 209 T HN 0.191 nan 8.240 nan 0.000 0.468 210 T N 2.033 116.545 114.554 -0.071 0.000 2.706 210 T HA -0.087 4.263 4.350 0.000 0.000 0.255 210 T C 2.552 177.190 174.700 -0.103 0.000 1.048 210 T CA 1.521 63.593 62.100 -0.046 0.000 1.153 210 T CB -0.599 68.260 68.868 -0.015 0.000 0.865 210 T HN 0.614 nan 8.240 nan 0.000 0.414 211 S N 1.783 117.249 115.700 -0.391 0.000 2.387 211 S HA -0.187 4.283 4.470 0.000 0.000 0.230 211 S C 1.977 176.457 174.600 -0.200 0.000 1.035 211 S CA 1.114 58.902 58.200 -0.686 0.000 1.014 211 S CB -0.491 61.919 63.200 -1.317 0.000 0.836 211 S HN 0.299 nan 8.310 nan 0.000 0.466 212 E N 1.536 121.647 120.200 -0.149 0.000 2.017 212 E HA -0.029 4.321 4.350 0.000 0.000 0.193 212 E C 2.118 178.711 176.600 -0.012 0.000 0.997 212 E CA 1.256 57.618 56.400 -0.063 0.000 0.804 212 E CB -0.569 29.096 29.700 -0.059 0.000 0.757 212 E HN 0.577 nan 8.360 nan 0.000 0.448 213 L N 0.451 121.671 121.223 -0.006 0.000 2.189 213 L HA -0.245 4.095 4.340 0.000 0.000 0.214 213 L C 2.462 179.373 176.870 0.068 0.000 1.097 213 L CA 1.093 55.947 54.840 0.023 0.000 0.764 213 L CB -0.352 41.720 42.059 0.022 0.000 0.900 213 L HN 0.121 nan 8.230 nan 0.000 0.436 214 A N 0.164 123.053 122.820 0.115 0.000 1.855 214 A HA -0.206 4.114 4.320 0.000 0.000 0.215 214 A C 2.316 180.005 177.584 0.175 0.000 1.191 214 A CA 1.473 53.650 52.037 0.233 0.000 0.613 214 A CB -0.435 18.794 19.000 0.383 0.000 0.829 214 A HN 0.348 nan 8.150 nan 0.000 0.442 215 R N -0.870 119.709 120.500 0.131 0.000 2.081 215 R HA -0.132 4.208 4.340 0.000 0.000 0.235 215 R C 2.502 178.817 176.300 0.025 0.000 1.131 215 R CA 1.446 57.594 56.100 0.080 0.000 0.960 215 R CB -0.423 29.916 30.300 0.064 0.000 0.856 215 R HN 0.569 nan 8.270 nan 0.000 0.436 216 R N 1.397 121.907 120.500 0.018 0.000 2.105 216 R HA -0.132 4.208 4.340 0.000 0.000 0.239 216 R C 2.183 178.470 176.300 -0.022 0.000 1.135 216 R CA 1.443 57.541 56.100 -0.004 0.000 0.967 216 R CB -0.253 30.045 30.300 -0.003 0.000 0.861 216 R HN 0.210 nan 8.270 nan 0.000 0.442 217 I N 1.010 121.567 120.570 -0.022 0.000 2.226 217 I HA -0.170 4.000 4.170 0.000 0.000 0.245 217 I C 0.680 176.714 176.117 -0.138 0.000 1.100 217 I CA 0.541 61.800 61.300 -0.069 0.000 1.374 217 I CB -0.164 37.799 38.000 -0.061 0.000 1.057 217 I HN -0.100 nan 8.210 nan 0.000 0.413 218 V N 3.105 122.923 119.914 -0.161 0.000 2.442 218 V HA 0.149 4.269 4.120 0.000 0.000 0.272 218 V C 0.919 176.951 176.094 -0.103 0.000 0.989 218 V CA 0.128 62.319 62.300 -0.181 0.000 1.123 218 V CB -1.706 30.042 31.823 -0.126 0.000 1.008 218 V HN 0.537 nan 8.190 nan 0.000 0.469 219 A N 0.000 122.757 122.820 -0.105 0.000 2.254 219 A HA 0.000 4.320 4.320 0.000 0.000 0.244 219 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 219 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 219 A HN 0.000 nan 8.150 nan 0.000 0.486