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 2bfp_1_D DATA FIRST_RESID 5 DATA SEQUENCE TVPVALVTGA AKRLGRSIAE GLHAEGYAVC LHYHRSAAEA NALSATLNAR DATA SEQUENCE RPNSAITVQA DLSNVATAPV XXXXXXAPVT LFTRCAELVA ACYTHWGRCD DATA SEQUENCE VLVNNASSFY PTPLLRXXXX XXXXXXXXRE AMETATADLF GSNAIAPYFL DATA SEQUENCE IKAFAHRVAG TPAKHRGTNY SIINMVDAMT NQPLLGYTIY TMAKGALEGL DATA SEQUENCE TRSAALELAP LQIRVNGVGP GLSVLVXXXX XXXXXGHRSK VPLYQRDSSA DATA SEQUENCE AEVSDVVIFL CSSKAKYITG TCVKVDGGYS LTRA 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.600 174.700 -0.166 0.000 1.109 5 T CA 0.000 62.032 62.100 -0.113 0.000 1.349 5 T CB 0.000 68.805 68.868 -0.106 0.000 0.612 6 V N 7.113 126.919 119.914 -0.179 0.000 2.328 6 V HA 0.480 4.600 4.120 -0.000 0.000 0.278 6 V C -1.830 174.084 176.094 -0.301 0.000 1.021 6 V CA -1.526 60.623 62.300 -0.253 0.000 0.838 6 V CB 1.297 32.981 31.823 -0.231 0.000 0.999 6 V HN 0.634 nan 8.190 nan 0.000 0.447 7 P HA 0.344 nan 4.420 nan 0.000 0.276 7 P C -0.855 176.295 177.300 -0.249 0.000 1.244 7 P CA -0.217 62.676 63.100 -0.344 0.000 0.801 7 P CB 1.655 33.032 31.700 -0.537 0.000 1.006 8 V N 1.164 121.027 119.914 -0.085 0.000 2.495 8 V HA 0.636 4.756 4.120 -0.000 0.000 0.298 8 V C 0.196 176.385 176.094 0.157 0.000 1.031 8 V CA -0.692 61.568 62.300 -0.066 0.000 0.871 8 V CB 1.371 33.137 31.823 -0.096 0.000 0.988 8 V HN 0.805 nan 8.190 nan 0.000 0.432 9 A N 4.762 127.659 122.820 0.128 0.000 2.331 9 A HA 0.834 5.154 4.320 -0.000 0.000 0.320 9 A C -1.146 176.511 177.584 0.122 0.000 1.138 9 A CA -0.548 51.539 52.037 0.083 0.000 0.790 9 A CB 1.306 20.221 19.000 -0.141 0.000 1.206 9 A HN 0.798 nan 8.150 nan 0.000 0.470 10 L N 3.694 125.012 121.223 0.159 0.000 2.272 10 L HA 0.676 5.016 4.340 -0.000 0.000 0.289 10 L C -0.993 175.945 176.870 0.113 0.000 1.032 10 L CA -0.152 54.792 54.840 0.174 0.000 0.810 10 L CB 1.293 43.481 42.059 0.216 0.000 1.205 10 L HN 0.366 nan 8.230 nan 0.000 0.422 11 V N 4.173 124.159 119.914 0.119 0.000 2.407 11 V HA 0.457 4.577 4.120 -0.000 0.000 0.291 11 V C 0.256 176.430 176.094 0.134 0.000 1.018 11 V CA -0.433 61.921 62.300 0.090 0.000 0.842 11 V CB 1.659 33.528 31.823 0.076 0.000 0.996 11 V HN 0.888 nan 8.190 nan 0.000 0.426 12 T N 0.747 115.347 114.554 0.075 0.000 2.910 12 T HA 0.543 4.893 4.350 -0.000 0.000 0.293 12 T C 1.038 175.855 174.700 0.196 0.000 1.015 12 T CA 0.340 62.471 62.100 0.051 0.000 1.094 12 T CB 1.389 70.113 68.868 -0.239 0.000 0.968 12 T HN 1.930 nan 8.240 nan 0.000 0.521 13 G N 1.053 110.140 108.800 0.479 0.000 2.323 13 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.292 13 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.292 13 G C 0.766 175.792 174.900 0.210 0.000 1.040 13 G CA 0.044 45.338 45.100 0.324 0.000 0.942 13 G HN 1.514 nan 8.290 nan 0.000 0.506 14 A N -0.823 122.127 122.820 0.217 0.000 2.208 14 A HA 0.617 4.937 4.320 -0.000 0.000 0.209 14 A C 2.561 180.206 177.584 0.102 0.000 1.161 14 A CA 1.485 53.606 52.037 0.141 0.000 0.782 14 A CB -0.270 18.816 19.000 0.144 0.000 0.816 14 A HN 1.803 nan 8.150 nan 0.000 0.477 15 A N 0.511 123.395 122.820 0.108 0.000 1.908 15 A HA -0.005 4.315 4.320 -0.000 0.000 0.218 15 A C 1.275 178.878 177.584 0.032 0.000 1.181 15 A CA 1.621 53.689 52.037 0.051 0.000 0.627 15 A CB -0.159 18.864 19.000 0.039 0.000 0.818 15 A HN 0.644 nan 8.150 nan 0.000 0.445 16 K N -3.785 116.643 120.400 0.046 0.000 2.430 16 K HA 0.662 4.982 4.320 -0.000 0.000 0.268 16 K C 0.072 176.692 176.600 0.033 0.000 1.043 16 K CA -0.951 55.355 56.287 0.031 0.000 0.899 16 K CB 1.391 33.906 32.500 0.026 0.000 1.472 16 K HN 0.101 nan 8.250 nan 0.000 0.451 17 R N -0.664 119.849 120.500 0.020 0.000 3.772 17 R HA -0.293 4.047 4.340 -0.000 0.000 0.480 17 R C 1.658 177.967 176.300 0.014 0.000 0.241 17 R CA 1.737 57.845 56.100 0.014 0.000 1.508 17 R CB -1.863 28.445 30.300 0.014 0.000 0.956 17 R HN 0.622 nan 8.270 nan 0.000 0.583 18 L N -0.059 121.171 121.223 0.012 0.000 2.017 18 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 18 L C 2.597 179.480 176.870 0.021 0.000 1.073 18 L CA 1.847 56.694 54.840 0.011 0.000 0.745 18 L CB -0.909 41.151 42.059 0.003 0.000 0.894 18 L HN 0.849 nan 8.230 nan 0.000 0.432 19 G N 0.237 109.059 108.800 0.035 0.000 2.476 19 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.218 19 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.218 19 G C 1.704 176.631 174.900 0.046 0.000 1.164 19 G CA 1.113 46.243 45.100 0.049 0.000 0.768 19 G HN 0.332 nan 8.290 nan 0.000 0.560 20 R N 0.111 120.635 120.500 0.041 0.000 2.081 20 R HA -0.046 4.294 4.340 -0.000 0.000 0.235 20 R C 2.615 178.928 176.300 0.023 0.000 1.131 20 R CA 1.942 58.060 56.100 0.031 0.000 0.960 20 R CB -0.615 29.698 30.300 0.021 0.000 0.856 20 R HN 0.305 nan 8.270 nan 0.000 0.436 21 S N -0.063 115.648 115.700 0.019 0.000 2.383 21 S HA -0.040 4.430 4.470 -0.000 0.000 0.227 21 S C 1.847 176.458 174.600 0.020 0.000 1.026 21 S CA 1.218 59.428 58.200 0.017 0.000 0.981 21 S CB -0.164 63.044 63.200 0.013 0.000 0.818 21 S HN 0.389 nan 8.310 nan 0.000 0.472 22 I N 1.324 121.904 120.570 0.017 0.000 2.202 22 I HA -0.153 4.017 4.170 -0.000 0.000 0.242 22 I C 2.764 178.885 176.117 0.007 0.000 1.091 22 I CA 1.118 62.422 61.300 0.006 0.000 1.368 22 I CB -0.568 37.433 38.000 0.002 0.000 1.058 22 I HN 0.336 nan 8.210 nan 0.000 0.410 23 A N 0.505 123.340 122.820 0.025 0.000 1.908 23 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 23 A C 2.191 179.815 177.584 0.067 0.000 1.181 23 A CA 1.896 53.959 52.037 0.044 0.000 0.627 23 A CB -0.641 18.393 19.000 0.056 0.000 0.818 23 A HN 0.445 nan 8.150 nan 0.000 0.445 24 E N -0.820 119.409 120.200 0.049 0.000 2.051 24 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 24 E C 2.202 178.862 176.600 0.099 0.000 0.991 24 E CA 0.845 57.282 56.400 0.062 0.000 0.799 24 E CB -0.416 29.301 29.700 0.029 0.000 0.748 24 E HN 0.600 nan 8.360 nan 0.000 0.449 25 G N 1.146 109.985 108.800 0.064 0.000 2.446 25 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 25 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 25 G C 1.573 176.517 174.900 0.073 0.000 1.168 25 G CA 0.593 45.730 45.100 0.061 0.000 0.771 25 G HN 0.087 nan 8.290 nan 0.000 0.551 26 L N -0.530 120.713 121.223 0.034 0.000 2.046 26 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 26 L C 2.693 179.666 176.870 0.172 0.000 1.077 26 L CA 1.352 56.188 54.840 -0.006 0.000 0.747 26 L CB -0.519 41.398 42.059 -0.237 0.000 0.896 26 L HN 0.322 nan 8.230 nan 0.000 0.432 27 H N 0.304 119.416 119.070 0.071 0.000 2.353 27 H HA -0.163 4.393 4.556 -0.000 0.000 0.300 27 H C 2.093 177.461 175.328 0.067 0.000 1.090 27 H CA 1.664 57.756 56.048 0.074 0.000 1.327 27 H CB 0.312 30.102 29.762 0.047 0.000 1.383 27 H HN 0.338 nan 8.280 nan 0.000 0.508 28 A N 0.992 123.913 122.820 0.168 0.000 2.070 28 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 28 A C 2.113 179.722 177.584 0.042 0.000 1.159 28 A CA 1.326 53.423 52.037 0.100 0.000 0.656 28 A CB -0.134 18.927 19.000 0.101 0.000 0.800 28 A HN 0.398 nan 8.150 nan 0.000 0.453 29 E N -1.440 118.806 120.200 0.077 0.000 2.481 29 E HA 0.162 4.512 4.350 -0.000 0.000 0.195 29 E C 1.246 177.836 176.600 -0.017 0.000 1.047 29 E CA 0.749 57.193 56.400 0.075 0.000 0.867 29 E CB 0.059 29.868 29.700 0.183 0.000 0.858 29 E HN 0.790 nan 8.360 nan 0.000 0.513 30 G N 0.467 109.218 108.800 -0.082 0.000 2.184 30 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.206 30 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.206 30 G C -0.134 174.598 174.900 -0.281 0.000 0.995 30 G CA -0.392 44.580 45.100 -0.214 0.000 0.651 30 G HN 0.183 nan 8.290 nan 0.000 0.511 31 Y N 1.340 121.505 120.300 -0.225 0.000 2.336 31 Y HA 0.537 5.087 4.550 -0.000 0.000 0.331 31 Y C 1.000 176.722 175.900 -0.297 0.000 1.211 31 Y CA 0.484 58.448 58.100 -0.226 0.000 1.346 31 Y CB 1.149 39.529 38.460 -0.134 0.000 1.271 31 Y HN 0.422 nan 8.280 nan 0.000 0.538 32 A N 2.753 125.411 122.820 -0.269 0.000 2.331 32 A HA 0.651 4.970 4.320 -0.000 0.000 0.283 32 A C -1.042 176.332 177.584 -0.349 0.000 1.142 32 A CA -0.543 51.185 52.037 -0.514 0.000 0.812 32 A CB 0.302 18.512 19.000 -1.316 0.000 1.074 32 A HN 0.516 nan 8.150 nan 0.000 0.497 33 V N 1.788 121.667 119.914 -0.058 0.000 2.540 33 V HA 0.318 4.438 4.120 -0.000 0.000 0.302 33 V C -0.191 176.102 176.094 0.332 0.000 1.035 33 V CA -0.725 61.652 62.300 0.128 0.000 0.873 33 V CB 1.415 33.334 31.823 0.161 0.000 0.992 33 V HN 1.023 nan 8.190 nan 0.000 0.428 34 C N 7.470 126.979 119.300 0.347 0.000 2.225 34 C HA 0.587 5.047 4.460 -0.000 0.000 0.328 34 C C 0.133 175.265 174.990 0.238 0.000 1.187 34 C CA -0.654 58.572 59.018 0.348 0.000 1.665 34 C CB -1.511 26.435 27.740 0.344 0.000 2.253 34 C HN 0.790 nan 8.230 nan 0.000 0.497 35 L N 8.027 129.376 121.223 0.210 0.000 2.268 35 L HA 0.341 4.681 4.340 -0.000 0.000 0.289 35 L C 0.934 177.948 176.870 0.239 0.000 1.064 35 L CA -0.040 54.919 54.840 0.199 0.000 0.824 35 L CB -0.168 41.984 42.059 0.155 0.000 1.202 35 L HN 0.716 nan 8.230 nan 0.000 0.433 36 H N 4.727 123.888 119.070 0.152 0.000 2.562 36 H HA 0.332 4.888 4.556 -0.000 0.000 0.352 36 H C -1.269 174.180 175.328 0.201 0.000 1.125 36 H CA -0.160 55.959 56.048 0.119 0.000 1.379 36 H CB 1.275 31.079 29.762 0.069 0.000 1.464 36 H HN 0.577 nan 8.280 nan 0.000 0.563 37 Y N 1.533 121.289 120.300 -0.905 0.000 2.638 37 Y HA 0.261 4.811 4.550 -0.000 0.000 0.335 37 Y C 0.002 175.614 175.900 -0.479 0.000 1.155 37 Y CA -0.887 56.919 58.100 -0.490 0.000 1.046 37 Y CB 1.017 39.381 38.460 -0.159 0.000 1.303 37 Y HN 0.714 nan 8.280 nan 0.000 0.460 38 H N 0.426 119.455 119.070 -0.068 0.000 2.247 38 H HA 0.445 5.001 4.556 -0.000 0.000 0.267 38 H C 0.746 176.162 175.328 0.148 0.000 0.952 38 H CA 0.097 56.130 56.048 -0.025 0.000 1.250 38 H CB 0.776 30.597 29.762 0.100 0.000 1.441 38 H HN 0.753 nan 8.280 nan 0.000 0.553 39 R N 0.164 120.678 120.500 0.024 0.000 2.373 39 R HA 0.222 4.562 4.340 -0.000 0.000 0.221 39 R C 0.346 176.666 176.300 0.033 0.000 0.893 39 R CA 0.104 56.166 56.100 -0.064 0.000 1.049 39 R CB 0.932 31.131 30.300 -0.168 0.000 1.119 39 R HN -0.007 nan 8.270 nan 0.000 0.535 40 S N 1.638 117.386 115.700 0.080 0.000 3.513 40 S HA 0.201 4.671 4.470 -0.000 0.000 0.209 40 S C 1.109 175.544 174.600 -0.275 0.000 1.446 40 S CA -0.182 57.994 58.200 -0.041 0.000 1.150 40 S CB 0.785 63.986 63.200 0.001 0.000 1.266 40 S HN 0.322 nan 8.310 nan 0.000 0.502 41 A N 2.259 124.866 122.820 -0.354 0.000 1.883 41 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 41 A C 2.370 179.698 177.584 -0.428 0.000 1.186 41 A CA 1.826 53.454 52.037 -0.682 0.000 0.624 41 A CB -1.080 17.749 19.000 -0.284 0.000 0.822 41 A HN 0.685 nan 8.150 nan 0.000 0.444 42 A N -0.357 122.327 122.820 -0.226 0.000 1.865 42 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 42 A C 1.906 179.401 177.584 -0.148 0.000 1.191 42 A CA 2.151 54.098 52.037 -0.150 0.000 0.623 42 A CB -0.646 18.299 19.000 -0.092 0.000 0.826 42 A HN 0.541 nan 8.150 nan 0.000 0.444 43 E N -0.072 120.044 120.200 -0.140 0.000 2.051 43 E HA -0.028 4.322 4.350 -0.000 0.000 0.192 43 E C 2.291 178.818 176.600 -0.121 0.000 0.991 43 E CA 1.374 57.713 56.400 -0.102 0.000 0.799 43 E CB -0.480 29.182 29.700 -0.065 0.000 0.748 43 E HN 0.585 nan 8.360 nan 0.000 0.449 44 A N 1.434 124.131 122.820 -0.206 0.000 1.865 44 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 44 A C 1.892 179.387 177.584 -0.147 0.000 1.191 44 A CA 1.880 53.803 52.037 -0.190 0.000 0.623 44 A CB -0.676 18.088 19.000 -0.393 0.000 0.826 44 A HN 0.170 nan 8.150 nan 0.000 0.444 45 N N 0.375 118.956 118.700 -0.199 0.000 2.166 45 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 45 N C 1.855 177.321 175.510 -0.074 0.000 1.019 45 N CA 1.547 54.526 53.050 -0.118 0.000 0.856 45 N CB -0.589 37.825 38.487 -0.123 0.000 0.993 45 N HN 0.500 nan 8.380 nan 0.000 0.426 46 A N 1.090 123.864 122.820 -0.077 0.000 1.898 46 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 46 A C 2.241 179.797 177.584 -0.046 0.000 1.181 46 A CA 0.883 52.889 52.037 -0.053 0.000 0.620 46 A CB -0.698 18.272 19.000 -0.050 0.000 0.819 46 A HN 0.230 nan 8.150 nan 0.000 0.442 47 L N -0.159 121.035 121.223 -0.048 0.000 2.046 47 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 47 L C 2.541 179.384 176.870 -0.044 0.000 1.077 47 L CA 2.631 57.446 54.840 -0.043 0.000 0.747 47 L CB -0.852 41.189 42.059 -0.030 0.000 0.896 47 L HN 0.327 nan 8.230 nan 0.000 0.432 48 S N -0.876 114.809 115.700 -0.026 0.000 2.370 48 S HA -0.190 4.280 4.470 -0.000 0.000 0.226 48 S C 2.141 176.737 174.600 -0.008 0.000 1.033 48 S CA 1.274 59.472 58.200 -0.004 0.000 1.011 48 S CB -0.490 62.716 63.200 0.010 0.000 0.852 48 S HN 0.690 nan 8.310 nan 0.000 0.457 49 A N 0.393 123.203 122.820 -0.017 0.000 1.877 49 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 49 A C 2.382 179.956 177.584 -0.016 0.000 1.186 49 A CA 2.285 54.317 52.037 -0.010 0.000 0.620 49 A CB -1.585 17.407 19.000 -0.014 0.000 0.822 49 A HN 0.566 nan 8.150 nan 0.000 0.443 50 T N 0.632 115.165 114.554 -0.036 0.000 2.684 50 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 50 T C 1.820 176.472 174.700 -0.079 0.000 1.036 50 T CA 1.647 63.718 62.100 -0.048 0.000 1.148 50 T CB -0.438 68.397 68.868 -0.055 0.000 0.863 50 T HN 0.389 nan 8.240 nan 0.000 0.436 51 L N 0.988 122.124 121.223 -0.146 0.000 2.056 51 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 51 L C 2.600 179.442 176.870 -0.045 0.000 1.078 51 L CA 0.995 55.648 54.840 -0.312 0.000 0.749 51 L CB -0.627 41.115 42.059 -0.529 0.000 0.901 51 L HN 0.220 nan 8.230 nan 0.000 0.433 52 N N 0.372 119.090 118.700 0.029 0.000 2.244 52 N HA -0.109 4.631 4.740 -0.000 0.000 0.183 52 N C 1.864 177.420 175.510 0.077 0.000 1.016 52 N CA 1.388 54.495 53.050 0.096 0.000 0.866 52 N CB -0.037 38.505 38.487 0.092 0.000 0.980 52 N HN 0.309 nan 8.380 nan 0.000 0.430 53 A N 1.179 124.024 122.820 0.042 0.000 1.969 53 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 53 A C 2.292 179.907 177.584 0.051 0.000 1.169 53 A CA 0.871 52.931 52.037 0.038 0.000 0.635 53 A CB -0.245 18.767 19.000 0.019 0.000 0.810 53 A HN 0.182 nan 8.150 nan 0.000 0.445 54 R N -1.585 118.953 120.500 0.062 0.000 2.073 54 R HA 0.086 4.426 4.340 -0.000 0.000 0.229 54 R C 0.699 177.070 176.300 0.119 0.000 1.120 54 R CA 1.056 57.212 56.100 0.094 0.000 0.967 54 R CB 0.046 30.424 30.300 0.130 0.000 0.862 54 R HN 0.316 nan 8.270 nan 0.000 0.436 55 R N 0.263 120.858 120.500 0.158 0.000 2.531 55 R HA 0.267 4.607 4.340 -0.000 0.000 0.293 55 R C -2.785 173.606 176.300 0.151 0.000 1.124 55 R CA -2.016 54.167 56.100 0.138 0.000 0.945 55 R CB 1.952 32.334 30.300 0.136 0.000 1.195 55 R HN -0.116 nan 8.270 nan 0.000 0.433 56 P HA -0.025 nan 4.420 nan 0.000 0.265 56 P C -0.547 176.862 177.300 0.181 0.000 1.187 56 P CA 0.356 63.532 63.100 0.127 0.000 0.766 56 P CB 0.461 32.217 31.700 0.092 0.000 0.820 57 N N 1.163 120.001 118.700 0.230 0.000 2.727 57 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 57 N C 0.089 175.917 175.510 0.531 0.000 1.048 57 N CA 1.198 54.473 53.050 0.374 0.000 0.714 57 N CB -1.493 37.197 38.487 0.338 0.000 0.959 57 N HN 0.347 nan 8.380 nan 0.000 0.544 58 S N -2.386 113.564 115.700 0.417 0.000 2.559 58 S HA 0.691 5.161 4.470 -0.000 0.000 0.226 58 S C 0.312 175.168 174.600 0.425 0.000 1.000 58 S CA 0.226 58.629 58.200 0.338 0.000 0.948 58 S CB 0.880 64.251 63.200 0.284 0.000 0.870 58 S HN 0.793 nan 8.310 nan 0.000 0.497 59 A N 1.409 124.542 122.820 0.523 0.000 2.566 59 A HA 0.784 5.104 4.320 -0.000 0.000 0.297 59 A C -0.931 176.815 177.584 0.270 0.000 1.059 59 A CA -0.955 51.334 52.037 0.420 0.000 0.691 59 A CB 1.035 20.158 19.000 0.205 0.000 1.282 59 A HN 0.938 nan 8.150 nan 0.000 0.401 60 I N -1.213 119.475 120.570 0.198 0.000 3.095 60 I HA 0.929 5.099 4.170 -0.000 0.000 0.310 60 I C -0.470 175.677 176.117 0.050 0.000 1.196 60 I CA -0.715 60.559 61.300 -0.044 0.000 0.985 60 I CB 2.551 40.299 38.000 -0.419 0.000 1.250 60 I HN 0.705 nan 8.210 nan 0.000 0.446 61 T N 0.934 115.512 114.554 0.040 0.000 2.863 61 T HA 0.824 5.174 4.350 -0.000 0.000 0.285 61 T C -0.773 174.006 174.700 0.131 0.000 1.009 61 T CA -0.722 61.467 62.100 0.148 0.000 0.989 61 T CB 1.838 70.820 68.868 0.190 0.000 1.004 61 T HN 0.575 nan 8.240 nan 0.000 0.455 62 V N 2.579 122.556 119.914 0.105 0.000 2.686 62 V HA 0.490 4.610 4.120 -0.000 0.000 0.306 62 V C -0.535 175.324 176.094 -0.392 0.000 1.065 62 V CA -0.891 61.380 62.300 -0.048 0.000 0.894 62 V CB 1.873 33.703 31.823 0.011 0.000 1.004 62 V HN 0.978 nan 8.190 nan 0.000 0.424 63 Q N 2.587 122.062 119.800 -0.542 0.000 2.235 63 Q HA 0.815 5.155 4.340 -0.000 0.000 0.250 63 Q C -0.656 175.138 176.000 -0.342 0.000 0.909 63 Q CA -0.233 55.040 55.803 -0.883 0.000 0.910 63 Q CB 1.946 30.303 28.738 -0.635 0.000 1.223 63 Q HN 1.050 nan 8.270 nan 0.000 0.432 64 A N 3.328 126.003 122.820 -0.241 0.000 2.565 64 A HA 0.244 4.564 4.320 -0.000 0.000 0.298 64 A C -1.631 176.018 177.584 0.109 0.000 1.062 64 A CA -0.763 51.300 52.037 0.044 0.000 0.723 64 A CB 1.228 20.314 19.000 0.144 0.000 1.282 64 A HN 0.668 nan 8.150 nan 0.000 0.400 65 D N 2.242 122.639 120.400 -0.005 0.000 2.316 65 D HA 0.397 5.037 4.640 -0.000 0.000 0.245 65 D C 0.491 176.711 176.300 -0.134 0.000 1.171 65 D CA -0.107 53.693 54.000 -0.333 0.000 0.856 65 D CB 0.772 41.489 40.800 -0.137 0.000 1.090 65 D HN 0.416 nan 8.370 nan 0.000 0.476 66 L N 2.486 123.625 121.223 -0.140 0.000 2.611 66 L HA 0.092 4.432 4.340 -0.000 0.000 0.229 66 L C 1.209 178.089 176.870 0.017 0.000 1.137 66 L CA -0.179 54.645 54.840 -0.025 0.000 0.901 66 L CB -0.107 41.930 42.059 -0.036 0.000 1.098 66 L HN 0.258 nan 8.230 nan 0.000 0.456 67 S N 0.611 116.305 115.700 -0.009 0.000 2.576 67 S HA -0.003 4.467 4.470 -0.000 0.000 0.276 67 S C 0.695 175.348 174.600 0.088 0.000 1.339 67 S CA -0.469 57.764 58.200 0.055 0.000 1.039 67 S CB 0.536 63.768 63.200 0.054 0.000 0.902 67 S HN 0.296 nan 8.310 nan 0.000 0.516 68 N N 3.061 121.833 118.700 0.121 0.000 3.127 68 N HA 0.163 4.903 4.740 -0.000 0.000 0.317 68 N C -0.523 175.050 175.510 0.105 0.000 1.242 68 N CA -0.039 53.092 53.050 0.136 0.000 1.203 68 N CB -0.857 37.716 38.487 0.143 0.000 1.462 68 N HN 0.520 nan 8.380 nan 0.000 0.546 69 V N -2.004 117.962 119.914 0.088 0.000 3.159 69 V HA 0.882 5.002 4.120 -0.000 0.000 0.308 69 V C -0.218 175.909 176.094 0.055 0.000 1.190 69 V CA -1.530 60.811 62.300 0.069 0.000 1.037 69 V CB 1.203 33.066 31.823 0.067 0.000 1.060 69 V HN 0.191 nan 8.190 nan 0.000 0.437 70 A N 1.852 124.699 122.820 0.045 0.000 2.366 70 A HA 0.776 5.096 4.320 -0.000 0.000 0.272 70 A C 0.521 178.125 177.584 0.033 0.000 1.135 70 A CA 0.356 52.413 52.037 0.033 0.000 0.804 70 A CB 0.027 19.043 19.000 0.027 0.000 1.064 70 A HN 1.657 nan 8.150 nan 0.000 0.499 71 T N -0.495 114.076 114.554 0.027 0.000 2.922 71 T HA 0.791 5.141 4.350 -0.000 0.000 0.281 71 T C 0.134 174.847 174.700 0.021 0.000 1.005 71 T CA -0.160 61.958 62.100 0.030 0.000 0.982 71 T CB 1.426 70.314 68.868 0.034 0.000 1.158 71 T HN 1.399 nan 8.240 nan 0.000 0.566 72 A N 1.156 123.989 122.820 0.022 0.000 2.306 72 A HA 0.723 5.043 4.320 -0.000 0.000 0.314 72 A C -2.427 175.163 177.584 0.010 0.000 1.164 72 A CA -1.718 50.328 52.037 0.015 0.000 0.822 72 A CB -0.738 18.272 19.000 0.017 0.000 1.130 72 A HN 0.735 nan 8.150 nan 0.000 0.496 73 P HA 0.258 nan 4.420 nan 0.000 0.266 73 P C -0.254 177.047 177.300 0.003 0.000 1.195 73 P CA -0.021 63.079 63.100 0.001 0.000 0.768 73 P CB 0.405 32.105 31.700 -0.001 0.000 0.838 82 P HA 0.476 nan 4.420 nan 0.000 0.275 82 P C -0.572 176.727 177.300 -0.001 0.000 1.228 82 P CA -0.372 62.731 63.100 0.004 0.000 0.786 82 P CB 0.804 32.509 31.700 0.009 0.000 0.927 83 V N 2.119 122.031 119.914 -0.003 0.000 2.432 83 V HA 0.264 4.384 4.120 -0.000 0.000 0.275 83 V C 0.902 176.991 176.094 -0.009 0.000 1.043 83 V CA -0.451 61.840 62.300 -0.014 0.000 0.925 83 V CB 0.720 32.532 31.823 -0.019 0.000 0.985 83 V HN 0.797 nan 8.190 nan 0.000 0.466 84 T N 2.357 116.900 114.554 -0.018 0.000 2.882 84 T HA 0.323 4.673 4.350 -0.000 0.000 0.287 84 T C 1.005 175.690 174.700 -0.024 0.000 1.014 84 T CA -0.490 61.604 62.100 -0.010 0.000 1.049 84 T CB 1.190 70.052 68.868 -0.011 0.000 1.001 84 T HN 0.376 nan 8.240 nan 0.000 0.525 85 L N 1.300 122.530 121.223 0.010 0.000 2.079 85 L HA 0.057 4.397 4.340 -0.000 0.000 0.210 85 L C 2.018 178.867 176.870 -0.035 0.000 1.081 85 L CA 1.718 56.583 54.840 0.043 0.000 0.752 85 L CB -1.379 40.779 42.059 0.165 0.000 0.896 85 L HN 0.800 nan 8.230 nan 0.000 0.433 86 F N 0.339 120.016 119.950 -0.455 0.000 2.046 86 F HA -0.251 4.276 4.527 0.000 0.000 0.297 86 F C 2.359 177.977 175.800 -0.303 0.000 1.123 86 F CA 2.319 59.885 58.000 -0.723 0.000 1.199 86 F CB -1.175 37.211 39.000 -1.023 0.000 0.972 86 F HN 0.106 nan 8.300 nan 0.000 0.474 87 T N 1.450 115.748 114.554 -0.427 0.000 2.635 87 T HA -0.239 4.110 4.350 -0.000 0.000 0.267 87 T C 2.110 176.639 174.700 -0.286 0.000 1.040 87 T CA 1.988 63.837 62.100 -0.418 0.000 1.156 87 T CB -0.334 68.408 68.868 -0.209 0.000 0.863 87 T HN 0.273 nan 8.240 nan 0.000 0.430 88 R N 0.053 120.458 120.500 -0.159 0.000 2.105 88 R HA -0.088 4.252 4.340 -0.000 0.000 0.239 88 R C 2.770 179.024 176.300 -0.076 0.000 1.135 88 R CA 1.460 57.510 56.100 -0.084 0.000 0.967 88 R CB -0.914 29.370 30.300 -0.027 0.000 0.861 88 R HN 0.411 nan 8.270 nan 0.000 0.442 89 C N -0.072 119.177 119.300 -0.084 0.000 2.446 89 C HA -0.001 4.459 4.460 -0.000 0.000 0.277 89 C C 2.950 177.890 174.990 -0.084 0.000 1.275 89 C CA 0.654 59.659 59.018 -0.022 0.000 1.727 89 C CB -0.872 26.938 27.740 0.117 0.000 2.010 89 C HN 0.584 nan 8.230 nan 0.000 0.486 90 A N 0.442 123.091 122.820 -0.285 0.000 1.933 90 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 90 A C 1.996 179.491 177.584 -0.148 0.000 1.175 90 A CA 1.552 53.412 52.037 -0.295 0.000 0.628 90 A CB -0.555 18.082 19.000 -0.605 0.000 0.814 90 A HN 0.710 nan 8.150 nan 0.000 0.444 91 E N -0.259 119.857 120.200 -0.139 0.000 2.204 91 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 91 E C 1.859 178.458 176.600 -0.001 0.000 0.989 91 E CA 0.736 57.096 56.400 -0.066 0.000 0.824 91 E CB -0.204 29.455 29.700 -0.069 0.000 0.756 91 E HN 0.619 nan 8.360 nan 0.000 0.477 92 L N 0.247 121.482 121.223 0.019 0.000 2.027 92 L HA -0.144 4.196 4.340 -0.000 0.000 0.206 92 L C 2.422 179.364 176.870 0.120 0.000 1.074 92 L CA 0.800 55.684 54.840 0.075 0.000 0.745 92 L CB -0.339 41.770 42.059 0.084 0.000 0.898 92 L HN 0.074 nan 8.230 nan 0.000 0.433 93 V N 0.106 120.096 119.914 0.127 0.000 2.427 93 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 93 V C 2.730 178.976 176.094 0.255 0.000 1.051 93 V CA 1.617 64.045 62.300 0.213 0.000 1.048 93 V CB -0.737 31.211 31.823 0.209 0.000 0.666 93 V HN 0.451 nan 8.190 nan 0.000 0.456 94 A N 0.113 123.018 122.820 0.141 0.000 1.972 94 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 94 A C 2.408 180.087 177.584 0.158 0.000 1.169 94 A CA 1.853 53.971 52.037 0.136 0.000 0.635 94 A CB -0.667 18.350 19.000 0.028 0.000 0.810 94 A HN 0.563 nan 8.150 nan 0.000 0.446 95 A N -1.062 121.825 122.820 0.112 0.000 1.972 95 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 95 A C 2.241 179.885 177.584 0.101 0.000 1.169 95 A CA 1.682 53.764 52.037 0.074 0.000 0.635 95 A CB -1.145 17.877 19.000 0.037 0.000 0.810 95 A HN 0.605 nan 8.150 nan 0.000 0.446 96 C N -2.442 116.969 119.300 0.184 0.000 2.466 96 C HA -0.026 4.434 4.460 -0.000 0.000 0.278 96 C C 2.445 177.531 174.990 0.159 0.000 1.288 96 C CA 0.780 59.933 59.018 0.226 0.000 1.722 96 C CB -1.575 26.297 27.740 0.221 0.000 2.017 96 C HN 0.716 nan 8.230 nan 0.000 0.488 97 Y N 1.141 121.522 120.300 0.135 0.000 2.200 97 Y HA -0.159 4.391 4.550 -0.000 0.000 0.290 97 Y C 2.821 178.765 175.900 0.072 0.000 1.137 97 Y CA 1.911 60.072 58.100 0.101 0.000 1.163 97 Y CB -0.980 37.513 38.460 0.055 0.000 0.988 97 Y HN 0.247 nan 8.280 nan 0.000 0.518 98 T N -1.627 113.040 114.554 0.188 0.000 2.746 98 T HA -0.243 4.107 4.350 -0.000 0.000 0.267 98 T C 1.543 176.259 174.700 0.026 0.000 1.039 98 T CA 2.034 64.187 62.100 0.089 0.000 1.142 98 T CB -0.394 68.511 68.868 0.061 0.000 0.866 98 T HN 0.448 nan 8.240 nan 0.000 0.444 99 H N -1.350 117.644 119.070 -0.127 0.000 2.384 99 H HA 0.050 4.606 4.556 -0.000 0.000 0.300 99 H C 1.258 176.399 175.328 -0.310 0.000 1.057 99 H CA 1.233 57.075 56.048 -0.344 0.000 1.370 99 H CB 0.203 29.544 29.762 -0.701 0.000 1.417 99 H HN 0.326 nan 8.280 nan 0.000 0.527 100 W N -0.862 120.477 121.300 0.065 0.000 2.714 100 W HA 0.380 5.040 4.660 -0.000 0.000 0.353 100 W C 0.985 177.463 176.519 -0.067 0.000 0.999 100 W CA 0.697 58.034 57.345 -0.013 0.000 1.629 100 W CB 0.235 29.714 29.460 0.031 0.000 1.106 100 W HN 0.438 nan 8.180 nan 0.000 0.545 101 G N 2.609 111.484 108.800 0.124 0.000 2.153 101 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.252 101 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.252 101 G C 0.209 175.045 174.900 -0.106 0.000 0.994 101 G CA 0.738 45.878 45.100 0.068 0.000 0.698 101 G HN 0.377 nan 8.290 nan 0.000 0.521 102 R N -2.712 117.533 120.500 -0.425 0.000 2.728 102 R HA 0.650 4.990 4.340 -0.000 0.000 0.274 102 R C -1.517 174.337 176.300 -0.744 0.000 1.032 102 R CA -0.501 55.177 56.100 -0.702 0.000 0.866 102 R CB 0.740 30.911 30.300 -0.215 0.000 1.263 102 R HN 0.738 nan 8.270 nan 0.000 0.475 103 C N 2.047 121.009 119.300 -0.563 0.000 2.892 103 C HA 0.362 4.822 4.460 -0.000 0.000 0.360 103 C C -0.057 174.966 174.990 0.054 0.000 1.054 103 C CA -0.427 58.497 59.018 -0.158 0.000 1.326 103 C CB 0.629 28.336 27.740 -0.055 0.000 1.806 103 C HN 0.950 nan 8.230 nan 0.000 0.490 104 D N 1.901 122.417 120.400 0.193 0.000 2.262 104 D HA 0.101 4.741 4.640 -0.000 0.000 0.212 104 D C 0.449 177.094 176.300 0.575 0.000 0.964 104 D CA 1.085 55.267 54.000 0.304 0.000 0.875 104 D CB 0.712 41.570 40.800 0.095 0.000 0.996 104 D HN 0.382 nan 8.370 nan 0.000 0.497 105 V N 1.529 121.717 119.914 0.457 0.000 2.656 105 V HA 0.372 4.492 4.120 -0.000 0.000 0.307 105 V C -0.968 175.270 176.094 0.239 0.000 1.051 105 V CA -0.889 61.577 62.300 0.276 0.000 0.893 105 V CB 2.796 34.629 31.823 0.016 0.000 0.999 105 V HN -0.025 nan 8.190 nan 0.000 0.426 106 L N 5.806 127.044 121.223 0.026 0.000 2.406 106 L HA 0.750 5.090 4.340 -0.000 0.000 0.272 106 L C -0.980 175.842 176.870 -0.079 0.000 0.980 106 L CA -0.135 54.691 54.840 -0.023 0.000 0.831 106 L CB 2.028 43.976 42.059 -0.184 0.000 1.253 106 L HN 0.401 nan 8.230 nan 0.000 0.406 107 V N 5.163 125.056 119.914 -0.035 0.000 2.304 107 V HA 0.421 4.541 4.120 -0.000 0.000 0.278 107 V C -0.110 175.967 176.094 -0.029 0.000 1.018 107 V CA -0.686 61.589 62.300 -0.042 0.000 0.814 107 V CB 1.003 32.805 31.823 -0.035 0.000 1.021 107 V HN 0.717 nan 8.190 nan 0.000 0.440 108 N N 3.895 122.570 118.700 -0.043 0.000 2.466 108 N HA 0.058 4.798 4.740 -0.000 0.000 0.263 108 N C 0.795 176.292 175.510 -0.020 0.000 1.178 108 N CA 0.234 53.262 53.050 -0.036 0.000 0.983 108 N CB 0.683 39.145 38.487 -0.041 0.000 1.331 108 N HN 0.779 nan 8.380 nan 0.000 0.500 109 N N 1.280 119.977 118.700 -0.006 0.000 2.460 109 N HA 0.061 4.801 4.740 -0.000 0.000 0.193 109 N C 0.183 175.714 175.510 0.036 0.000 1.080 109 N CA -0.213 52.846 53.050 0.015 0.000 0.869 109 N CB 0.278 38.781 38.487 0.027 0.000 1.201 109 N HN 0.370 nan 8.380 nan 0.000 0.457 110 A N 0.420 123.263 122.820 0.038 0.000 2.565 110 A HA 0.381 4.701 4.320 -0.000 0.000 0.237 110 A C 0.050 177.677 177.584 0.071 0.000 1.053 110 A CA 0.585 52.667 52.037 0.075 0.000 0.755 110 A CB -0.192 18.835 19.000 0.046 0.000 0.980 110 A HN 0.345 nan 8.150 nan 0.000 0.506 111 S N 1.558 117.325 115.700 0.111 0.000 2.584 111 S HA 0.528 4.998 4.470 -0.000 0.000 0.280 111 S C -0.455 174.253 174.600 0.180 0.000 1.162 111 S CA -0.054 58.223 58.200 0.127 0.000 0.951 111 S CB 0.640 63.915 63.200 0.125 0.000 1.108 111 S HN 1.754 nan 8.310 nan 0.000 0.464 112 S N 3.427 119.234 115.700 0.178 0.000 2.586 112 S HA 0.825 5.295 4.470 -0.000 0.000 0.274 112 S C -0.749 173.975 174.600 0.206 0.000 1.281 112 S CA -0.604 57.717 58.200 0.201 0.000 1.035 112 S CB 0.953 64.264 63.200 0.185 0.000 0.962 112 S HN 1.102 nan 8.310 nan 0.000 0.512 113 F N 3.097 123.028 119.950 -0.030 0.000 2.787 113 F HA 0.587 5.114 4.527 -0.000 0.000 0.340 113 F C -1.746 174.066 175.800 0.021 0.000 1.232 113 F CA -0.731 57.189 58.000 -0.133 0.000 1.051 113 F CB 0.800 39.696 39.000 -0.172 0.000 1.330 113 F HN 0.821 nan 8.300 nan 0.000 0.522 114 Y N 3.200 123.295 120.300 -0.341 0.000 2.702 114 Y HA 0.766 5.316 4.550 -0.000 0.000 0.336 114 Y C -3.296 172.171 175.900 -0.722 0.000 1.203 114 Y CA -3.226 54.611 58.100 -0.438 0.000 1.072 114 Y CB 0.248 38.586 38.460 -0.203 0.000 1.327 114 Y HN 0.260 nan 8.280 nan 0.000 0.456 115 P HA 0.265 nan 4.420 nan 0.000 0.271 115 P C -0.403 176.716 177.300 -0.302 0.000 1.218 115 P CA -0.070 62.522 63.100 -0.847 0.000 0.780 115 P CB 0.728 32.051 31.700 -0.627 0.000 0.901 116 T N -0.891 113.503 114.554 -0.266 0.000 3.428 116 T HA 0.382 4.732 4.350 -0.000 0.000 0.301 116 T C -2.800 171.854 174.700 -0.077 0.000 1.323 116 T CA -2.140 59.904 62.100 -0.094 0.000 1.647 116 T CB -0.328 68.517 68.868 -0.039 0.000 0.871 116 T HN 0.084 nan 8.240 nan 0.000 0.627 117 P HA 0.248 nan 4.420 nan 0.000 0.265 117 P C 0.858 178.147 177.300 -0.017 0.000 1.193 117 P CA -0.487 62.584 63.100 -0.050 0.000 0.765 117 P CB 0.920 32.590 31.700 -0.050 0.000 0.823 118 L N 1.605 122.827 121.223 -0.002 0.000 2.095 118 L HA 0.019 4.359 4.340 -0.000 0.000 0.204 118 L C 0.822 177.694 176.870 0.004 0.000 1.080 118 L CA 1.067 55.911 54.840 0.007 0.000 0.759 118 L CB -0.264 41.804 42.059 0.015 0.000 0.914 118 L HN 0.300 nan 8.230 nan 0.000 0.439 119 L N -0.458 120.767 121.223 0.002 0.000 2.329 119 L HA 0.429 4.769 4.340 -0.000 0.000 0.279 119 L C -0.249 176.619 176.870 -0.004 0.000 1.014 119 L CA -0.632 54.209 54.840 0.001 0.000 0.814 119 L CB 1.667 43.728 42.059 0.004 0.000 1.257 119 L HN 0.007 nan 8.230 nan 0.000 0.424 134 E N 0.712 120.922 120.200 0.017 0.000 2.371 134 E HA 0.158 4.508 4.350 -0.000 0.000 0.194 134 E C 1.304 177.920 176.600 0.027 0.000 1.012 134 E CA 0.824 57.237 56.400 0.022 0.000 0.860 134 E CB 0.293 30.003 29.700 0.017 0.000 0.811 134 E HN 0.383 nan 8.360 nan 0.000 0.502 135 A N 0.325 123.157 122.820 0.020 0.000 2.119 135 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 135 A C 1.950 179.560 177.584 0.043 0.000 1.152 135 A CA 0.640 52.688 52.037 0.019 0.000 0.708 135 A CB -0.134 18.864 19.000 -0.002 0.000 0.805 135 A HN 0.161 nan 8.150 nan 0.000 0.460 136 M N -0.826 118.802 119.600 0.046 0.000 2.357 136 M HA -0.040 4.440 4.480 -0.000 0.000 0.266 136 M C 1.835 178.181 176.300 0.078 0.000 1.095 136 M CA 0.914 56.251 55.300 0.061 0.000 1.156 136 M CB -0.002 32.625 32.600 0.045 0.000 1.365 136 M HN 0.443 nan 8.290 nan 0.000 0.447 137 E N -0.380 119.859 120.200 0.064 0.000 2.072 137 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 137 E C 1.873 178.526 176.600 0.089 0.000 0.982 137 E CA 2.011 58.452 56.400 0.069 0.000 0.803 137 E CB -0.715 29.015 29.700 0.050 0.000 0.755 137 E HN 0.573 nan 8.360 nan 0.000 0.453 138 T N -0.246 114.361 114.554 0.089 0.000 2.904 138 T HA 0.083 4.433 4.350 -0.000 0.000 0.267 138 T C 2.195 176.991 174.700 0.161 0.000 1.059 138 T CA 1.016 63.182 62.100 0.109 0.000 1.137 138 T CB -0.147 68.775 68.868 0.090 0.000 0.879 138 T HN 0.167 nan 8.240 nan 0.000 0.467 139 A N 1.765 124.692 122.820 0.178 0.000 1.873 139 A HA -0.022 4.298 4.320 -0.000 0.000 0.215 139 A C 2.629 180.326 177.584 0.189 0.000 1.186 139 A CA 2.054 54.248 52.037 0.262 0.000 0.616 139 A CB -1.506 17.655 19.000 0.269 0.000 0.823 139 A HN 0.512 nan 8.150 nan 0.000 0.442 140 T N 0.283 114.942 114.554 0.175 0.000 2.684 140 T HA -0.057 4.293 4.350 -0.000 0.000 0.267 140 T C 2.203 177.059 174.700 0.261 0.000 1.036 140 T CA 1.795 64.036 62.100 0.236 0.000 1.148 140 T CB -0.445 68.535 68.868 0.186 0.000 0.863 140 T HN 0.587 nan 8.240 nan 0.000 0.436 141 A N 1.102 124.031 122.820 0.182 0.000 1.969 141 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 141 A C 2.093 179.776 177.584 0.164 0.000 1.169 141 A CA 1.884 54.019 52.037 0.163 0.000 0.635 141 A CB -0.562 18.509 19.000 0.119 0.000 0.810 141 A HN 0.500 nan 8.150 nan 0.000 0.445 142 D N -0.157 120.341 120.400 0.163 0.000 2.110 142 D HA -0.053 4.587 4.640 -0.000 0.000 0.202 142 D C 1.869 178.233 176.300 0.106 0.000 0.975 142 D CA 1.084 55.177 54.000 0.155 0.000 0.839 142 D CB -0.237 40.702 40.800 0.232 0.000 0.996 142 D HN 0.356 nan 8.370 nan 0.000 0.464 143 L N -0.695 120.554 121.223 0.044 0.000 2.046 143 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 143 L C 2.352 179.156 176.870 -0.109 0.000 1.077 143 L CA 0.774 55.558 54.840 -0.093 0.000 0.747 143 L CB -0.409 41.513 42.059 -0.228 0.000 0.896 143 L HN 0.049 nan 8.230 nan 0.000 0.432 144 F N 0.059 120.013 119.950 0.006 0.000 2.259 144 F HA -0.039 4.488 4.527 -0.000 0.000 0.298 144 F C 2.371 178.172 175.800 0.001 0.000 1.088 144 F CA 1.167 59.162 58.000 -0.009 0.000 1.358 144 F CB -0.936 38.057 39.000 -0.012 0.000 1.040 144 F HN -0.021 nan 8.300 nan 0.000 0.505 145 G N -0.439 108.485 108.800 0.208 0.000 2.453 145 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.215 145 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.215 145 G C 1.842 176.803 174.900 0.101 0.000 1.201 145 G CA 1.234 46.424 45.100 0.150 0.000 0.784 145 G HN 0.420 nan 8.290 nan 0.000 0.545 146 S N 1.039 116.783 115.700 0.073 0.000 2.356 146 S HA -0.128 4.342 4.470 -0.000 0.000 0.223 146 S C 2.005 176.624 174.600 0.031 0.000 1.032 146 S CA 1.496 59.725 58.200 0.048 0.000 1.005 146 S CB -0.494 62.744 63.200 0.063 0.000 0.867 146 S HN 0.390 nan 8.310 nan 0.000 0.449 147 N N 1.554 120.262 118.700 0.012 0.000 2.457 147 N HA 0.235 4.975 4.740 -0.000 0.000 0.180 147 N C 1.343 176.839 175.510 -0.024 0.000 1.050 147 N CA 1.121 54.151 53.050 -0.033 0.000 0.906 147 N CB 0.112 38.525 38.487 -0.125 0.000 0.968 147 N HN 0.671 nan 8.380 nan 0.000 0.445 148 A N -0.012 122.828 122.820 0.033 0.000 1.703 148 A HA 0.188 4.508 4.320 -0.000 0.000 0.211 148 A C 1.634 179.244 177.584 0.044 0.000 1.773 148 A CA -0.159 51.910 52.037 0.053 0.000 1.186 148 A CB 0.058 19.133 19.000 0.125 0.000 1.117 148 A HN -0.050 nan 8.150 nan 0.000 0.501 149 I N 1.446 122.052 120.570 0.060 0.000 2.202 149 I HA -0.140 4.030 4.170 -0.000 0.000 0.242 149 I C 2.892 179.031 176.117 0.037 0.000 1.091 149 I CA 1.790 63.076 61.300 -0.024 0.000 1.368 149 I CB -1.789 36.230 38.000 0.032 0.000 1.058 149 I HN 0.353 nan 8.210 nan 0.000 0.410 150 A N 1.766 124.667 122.820 0.134 0.000 1.883 150 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 150 A C 0.249 177.909 177.584 0.127 0.000 1.186 150 A CA 1.782 53.929 52.037 0.184 0.000 0.624 150 A CB -2.078 16.987 19.000 0.109 0.000 0.822 150 A HN 0.292 nan 8.150 nan 0.000 0.444 151 P HA -0.186 nan 4.420 nan 0.000 0.216 151 P C 1.446 178.763 177.300 0.027 0.000 1.150 151 P CA 1.335 64.451 63.100 0.028 0.000 0.837 151 P CB -0.194 31.511 31.700 0.008 0.000 0.786 152 Y N -0.420 119.814 120.300 -0.110 0.000 2.114 152 Y HA -0.223 4.327 4.550 -0.000 0.000 0.284 152 Y C 1.998 177.854 175.900 -0.074 0.000 1.143 152 Y CA 1.636 59.627 58.100 -0.182 0.000 1.135 152 Y CB -1.123 37.105 38.460 -0.386 0.000 0.980 152 Y HN -0.199 nan 8.280 nan 0.000 0.499 153 F N -0.049 119.908 119.950 0.013 0.000 2.216 153 F HA -0.168 4.359 4.527 0.000 0.000 0.300 153 F C 2.263 178.094 175.800 0.051 0.000 1.085 153 F CA 1.097 59.125 58.000 0.047 0.000 1.326 153 F CB -1.055 38.133 39.000 0.314 0.000 1.027 153 F HN 0.103 nan 8.300 nan 0.000 0.497 154 L N -0.568 120.777 121.223 0.203 0.000 2.027 154 L HA -0.219 4.121 4.340 -0.000 0.000 0.206 154 L C 2.415 179.351 176.870 0.111 0.000 1.074 154 L CA 1.187 56.111 54.840 0.140 0.000 0.745 154 L CB -0.563 41.546 42.059 0.084 0.000 0.898 154 L HN 0.079 nan 8.230 nan 0.000 0.433 155 I N -0.284 120.287 120.570 0.002 0.000 2.286 155 I HA -0.320 3.850 4.170 -0.000 0.000 0.248 155 I C 2.640 178.767 176.117 0.018 0.000 1.115 155 I CA 1.279 62.554 61.300 -0.042 0.000 1.392 155 I CB -0.298 37.630 38.000 -0.120 0.000 1.065 155 I HN 0.273 nan 8.210 nan 0.000 0.418 156 K N 1.349 121.703 120.400 -0.077 0.000 2.026 156 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 156 K C 2.240 178.929 176.600 0.149 0.000 1.048 156 K CA 1.560 57.830 56.287 -0.028 0.000 0.929 156 K CB -0.112 32.310 32.500 -0.130 0.000 0.713 156 K HN 0.268 nan 8.250 nan 0.000 0.439 157 A N 0.737 123.678 122.820 0.202 0.000 1.877 157 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 157 A C 2.027 179.732 177.584 0.202 0.000 1.186 157 A CA 1.486 53.625 52.037 0.170 0.000 0.620 157 A CB -0.899 18.164 19.000 0.105 0.000 0.822 157 A HN 0.521 nan 8.150 nan 0.000 0.443 158 F N 1.085 121.081 119.950 0.076 0.000 2.095 158 F HA -0.146 4.381 4.527 0.000 0.000 0.298 158 F C 2.524 178.343 175.800 0.031 0.000 1.104 158 F CA 1.440 59.494 58.000 0.089 0.000 1.232 158 F CB -0.527 38.521 39.000 0.080 0.000 0.987 158 F HN 0.245 nan 8.300 nan 0.000 0.475 159 A N -0.541 122.495 122.820 0.361 0.000 1.933 159 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 159 A C 2.390 180.005 177.584 0.053 0.000 1.175 159 A CA 1.758 53.901 52.037 0.176 0.000 0.628 159 A CB -1.470 17.609 19.000 0.133 0.000 0.814 159 A HN 0.699 nan 8.150 nan 0.000 0.444 160 H N -0.262 118.802 119.070 -0.009 0.000 2.321 160 H HA -0.111 4.445 4.556 -0.000 0.000 0.300 160 H C 2.153 177.409 175.328 -0.120 0.000 1.087 160 H CA 1.753 57.776 56.048 -0.041 0.000 1.319 160 H CB 0.001 29.762 29.762 -0.001 0.000 1.379 160 H HN 0.234 nan 8.280 nan 0.000 0.501 161 R N 0.447 120.883 120.500 -0.107 0.000 2.083 161 R HA -0.088 4.252 4.340 -0.000 0.000 0.237 161 R C 2.697 178.826 176.300 -0.285 0.000 1.137 161 R CA 0.987 56.882 56.100 -0.342 0.000 0.951 161 R CB -1.139 28.798 30.300 -0.605 0.000 0.851 161 R HN 0.260 nan 8.270 nan 0.000 0.434 162 V N 1.265 121.019 119.914 -0.267 0.000 2.295 162 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 162 V C 2.518 178.501 176.094 -0.184 0.000 1.049 162 V CA 1.879 64.007 62.300 -0.287 0.000 1.024 162 V CB -0.960 30.534 31.823 -0.550 0.000 0.648 162 V HN 0.336 nan 8.190 nan 0.000 0.447 163 A N 0.524 123.239 122.820 -0.175 0.000 1.940 163 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 163 A C 2.325 179.815 177.584 -0.158 0.000 1.176 163 A CA 1.958 53.909 52.037 -0.144 0.000 0.631 163 A CB -1.101 17.817 19.000 -0.136 0.000 0.814 163 A HN 0.566 nan 8.150 nan 0.000 0.446 164 G N -1.412 107.247 108.800 -0.234 0.000 2.650 164 G HA2 0.188 4.148 3.960 -0.000 0.000 0.214 164 G HA3 0.188 4.148 3.960 -0.000 0.000 0.214 164 G C 0.607 175.446 174.900 -0.102 0.000 1.136 164 G CA 0.893 45.869 45.100 -0.206 0.000 0.789 164 G HN 0.400 nan 8.290 nan 0.000 0.536 165 T N 2.906 117.420 114.554 -0.065 0.000 2.794 165 T HA 0.388 4.738 4.350 -0.000 0.000 0.296 165 T C -2.438 172.290 174.700 0.046 0.000 0.949 165 T CA -0.926 61.192 62.100 0.030 0.000 1.101 165 T CB 1.769 70.692 68.868 0.091 0.000 0.905 165 T HN -0.089 nan 8.240 nan 0.000 0.516 166 P HA 0.128 nan 4.420 nan 0.000 0.264 166 P C 0.619 177.929 177.300 0.017 0.000 1.193 166 P CA -0.108 63.017 63.100 0.042 0.000 0.763 166 P CB 0.385 32.127 31.700 0.071 0.000 0.810 167 A N 5.451 128.266 122.820 -0.009 0.000 1.940 167 A HA -0.289 4.031 4.320 -0.000 0.000 0.221 167 A C 1.850 179.416 177.584 -0.030 0.000 1.190 167 A CA 1.709 53.745 52.037 -0.001 0.000 0.647 167 A CB -0.920 18.075 19.000 -0.008 0.000 0.821 167 A HN 0.477 nan 8.150 nan 0.000 0.457 168 K N -1.012 119.309 120.400 -0.131 0.000 2.280 168 K HA -0.117 4.203 4.320 -0.000 0.000 0.202 168 K C 1.261 177.739 176.600 -0.204 0.000 1.047 168 K CA 1.187 57.350 56.287 -0.207 0.000 0.942 168 K CB -0.289 32.023 32.500 -0.315 0.000 0.739 168 K HN 0.711 nan 8.250 nan 0.000 0.457 169 H N 0.102 119.194 119.070 0.036 0.000 2.575 169 H HA 0.163 4.719 4.556 -0.000 0.000 0.267 169 H C 0.444 175.812 175.328 0.066 0.000 0.966 169 H CA -0.092 55.982 56.048 0.042 0.000 1.165 169 H CB 0.363 30.151 29.762 0.043 0.000 1.433 169 H HN 0.024 nan 8.280 nan 0.000 0.544 170 R N 0.549 121.158 120.500 0.181 0.000 2.738 170 R HA 0.242 4.582 4.340 -0.000 0.000 0.268 170 R C 0.955 177.328 176.300 0.122 0.000 1.062 170 R CA 0.133 56.373 56.100 0.233 0.000 1.158 170 R CB 0.464 30.935 30.300 0.285 0.000 1.046 170 R HN 0.170 nan 8.270 nan 0.000 0.493 171 G N -0.634 108.167 108.800 0.001 0.000 2.634 171 G HA2 0.099 4.059 3.960 -0.000 0.000 0.255 171 G HA3 0.099 4.059 3.960 -0.000 0.000 0.255 171 G C 0.612 175.339 174.900 -0.287 0.000 1.205 171 G CA -0.361 44.551 45.100 -0.313 0.000 0.884 171 G HN 0.686 nan 8.290 nan 0.000 0.549 172 T N -2.623 111.790 114.554 -0.235 0.000 3.069 172 T HA 0.182 4.532 4.350 -0.000 0.000 0.252 172 T C 0.615 175.243 174.700 -0.120 0.000 1.053 172 T CA -0.183 61.845 62.100 -0.120 0.000 0.964 172 T CB 0.121 68.945 68.868 -0.073 0.000 1.005 172 T HN 0.389 nan 8.240 nan 0.000 0.532 173 N N 0.639 119.201 118.700 -0.229 0.000 2.732 173 N HA 0.216 4.956 4.740 -0.000 0.000 0.235 173 N C -1.913 173.547 175.510 -0.082 0.000 1.466 173 N CA -0.605 52.381 53.050 -0.108 0.000 0.751 173 N CB 0.039 38.485 38.487 -0.068 0.000 1.317 173 N HN 0.221 nan 8.380 nan 0.000 0.525 174 Y N 0.458 120.836 120.300 0.130 0.000 2.335 174 Y HA 0.444 4.994 4.550 -0.000 0.000 0.331 174 Y C 0.910 176.898 175.900 0.146 0.000 1.094 174 Y CA -0.053 58.182 58.100 0.226 0.000 1.253 174 Y CB 1.309 39.952 38.460 0.304 0.000 1.203 174 Y HN 0.220 nan 8.280 nan 0.000 0.508 175 S N 4.588 120.454 115.700 0.277 0.000 2.614 175 S HA 0.687 5.156 4.470 -0.000 0.000 0.275 175 S C -1.288 173.272 174.600 -0.066 0.000 1.161 175 S CA -0.622 57.621 58.200 0.071 0.000 0.969 175 S CB 0.332 63.553 63.200 0.035 0.000 1.059 175 S HN 0.548 nan 8.310 nan 0.000 0.482 176 I N 5.252 125.728 120.570 -0.156 0.000 2.406 176 I HA 0.502 4.672 4.170 -0.000 0.000 0.290 176 I C -0.746 175.290 176.117 -0.135 0.000 0.999 176 I CA -0.808 60.348 61.300 -0.239 0.000 1.124 176 I CB 1.644 39.424 38.000 -0.367 0.000 1.289 176 I HN 0.483 nan 8.210 nan 0.000 0.441 177 I N 5.545 126.049 120.570 -0.110 0.000 2.378 177 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 177 I C -0.462 175.617 176.117 -0.064 0.000 0.992 177 I CA -0.600 60.657 61.300 -0.071 0.000 1.154 177 I CB 1.467 39.435 38.000 -0.054 0.000 1.315 177 I HN 0.513 nan 8.210 nan 0.000 0.448 178 N N 6.915 125.584 118.700 -0.052 0.000 2.419 178 N HA 0.359 5.099 4.740 -0.000 0.000 0.277 178 N C -0.377 175.114 175.510 -0.033 0.000 1.006 178 N CA -0.648 52.375 53.050 -0.044 0.000 0.923 178 N CB 1.816 40.277 38.487 -0.044 0.000 1.140 178 N HN 0.352 nan 8.380 nan 0.000 0.488 179 M N 2.803 122.387 119.600 -0.027 0.000 2.193 179 M HA 0.131 4.611 4.480 -0.000 0.000 0.342 179 M C 0.715 176.998 176.300 -0.028 0.000 1.413 179 M CA -0.407 54.881 55.300 -0.020 0.000 1.191 179 M CB -0.341 32.252 32.600 -0.010 0.000 1.633 179 M HN 0.318 nan 8.290 nan 0.000 0.458 180 V N 0.184 120.080 119.914 -0.030 0.000 4.735 180 V HA 0.699 4.819 4.120 -0.000 0.000 0.274 180 V C -0.188 175.888 176.094 -0.030 0.000 1.331 180 V CA -0.548 61.725 62.300 -0.044 0.000 0.760 180 V CB 1.260 33.056 31.823 -0.044 0.000 1.280 180 V HN 0.695 nan 8.190 nan 0.000 0.416 181 D N -1.591 118.792 120.400 -0.029 0.000 2.764 181 D HA 0.568 5.208 4.640 -0.000 0.000 0.227 181 D C 0.441 176.738 176.300 -0.006 0.000 1.347 181 D CA 0.117 54.115 54.000 -0.002 0.000 0.953 181 D CB 1.877 42.699 40.800 0.037 0.000 1.476 181 D HN 0.828 nan 8.370 nan 0.000 0.585 182 A N 3.919 126.738 122.820 -0.000 0.000 2.019 182 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 182 A C 1.634 179.203 177.584 -0.025 0.000 1.164 182 A CA 1.083 53.116 52.037 -0.006 0.000 0.644 182 A CB -0.186 18.820 19.000 0.010 0.000 0.805 182 A HN 0.591 nan 8.150 nan 0.000 0.449 183 M N 0.078 119.665 119.600 -0.021 0.000 2.428 183 M HA 0.018 4.498 4.480 -0.000 0.000 0.239 183 M C 1.763 178.047 176.300 -0.027 0.000 1.121 183 M CA 1.320 56.584 55.300 -0.060 0.000 1.019 183 M CB -1.324 31.229 32.600 -0.078 0.000 1.485 183 M HN 0.579 nan 8.290 nan 0.000 0.484 184 T N -1.318 113.238 114.554 0.004 0.000 2.929 184 T HA -0.082 4.268 4.350 -0.000 0.000 0.271 184 T C 1.437 176.135 174.700 -0.004 0.000 1.085 184 T CA 1.163 63.273 62.100 0.018 0.000 1.125 184 T CB -0.375 68.487 68.868 -0.010 0.000 0.874 184 T HN 0.232 nan 8.240 nan 0.000 0.494 185 N N 1.644 120.329 118.700 -0.024 0.000 2.512 185 N HA 0.029 4.769 4.740 -0.000 0.000 0.183 185 N C 0.472 175.964 175.510 -0.030 0.000 1.073 185 N CA 0.521 53.555 53.050 -0.026 0.000 0.911 185 N CB -0.021 38.448 38.487 -0.031 0.000 0.964 185 N HN 0.643 nan 8.380 nan 0.000 0.447 186 Q N 0.481 120.255 119.800 -0.043 0.000 2.849 186 Q HA 0.309 4.649 4.340 -0.000 0.000 0.289 186 Q C -2.510 173.473 176.000 -0.027 0.000 1.012 186 Q CA -1.617 54.154 55.803 -0.053 0.000 0.899 186 Q CB 1.352 30.023 28.738 -0.112 0.000 1.235 186 Q HN 0.061 nan 8.270 nan 0.000 0.457 187 P HA -0.129 nan 4.420 nan 0.000 0.264 187 P C -0.743 176.589 177.300 0.054 0.000 1.179 187 P CA -0.279 62.849 63.100 0.048 0.000 0.763 187 P CB 0.521 32.258 31.700 0.061 0.000 0.806 188 L N 4.362 125.629 121.223 0.075 0.000 2.360 188 L HA 0.136 4.476 4.340 -0.000 0.000 0.276 188 L C -0.081 176.881 176.870 0.154 0.000 1.121 188 L CA -0.501 54.370 54.840 0.052 0.000 0.845 188 L CB -0.371 41.614 42.059 -0.124 0.000 1.143 188 L HN 0.250 nan 8.230 nan 0.000 0.452 189 L N 5.712 127.019 121.223 0.139 0.000 2.559 189 L HA 0.320 4.660 4.340 -0.000 0.000 0.274 189 L C 1.216 178.222 176.870 0.228 0.000 1.205 189 L CA 1.567 56.495 54.840 0.146 0.000 0.907 189 L CB 0.308 42.425 42.059 0.098 0.000 1.153 189 L HN 0.889 nan 8.230 nan 0.000 0.490 190 G N 3.293 112.185 108.800 0.153 0.000 2.157 190 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.248 190 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.248 190 G C 0.206 175.077 174.900 -0.048 0.000 0.979 190 G CA 0.369 45.499 45.100 0.049 0.000 0.650 190 G HN 0.607 nan 8.290 nan 0.000 0.529 191 Y N 1.094 121.390 120.300 -0.008 0.000 2.751 191 Y HA 0.337 4.887 4.550 -0.000 0.000 0.289 191 Y C 2.289 178.218 175.900 0.049 0.000 1.110 191 Y CA 0.454 58.545 58.100 -0.015 0.000 1.251 191 Y CB 0.142 38.587 38.460 -0.025 0.000 1.178 191 Y HN 0.185 nan 8.280 nan 0.000 0.540 192 T N 0.489 115.112 114.554 0.115 0.000 2.597 192 T HA -0.232 4.118 4.350 -0.000 0.000 0.267 192 T C 2.038 176.764 174.700 0.042 0.000 1.053 192 T CA 1.848 63.997 62.100 0.082 0.000 1.165 192 T CB -0.065 68.837 68.868 0.056 0.000 0.863 192 T HN 0.288 nan 8.240 nan 0.000 0.427 193 I N 0.218 120.788 120.570 0.001 0.000 2.208 193 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 193 I C 2.252 178.203 176.117 -0.278 0.000 1.097 193 I CA 1.614 62.841 61.300 -0.122 0.000 1.363 193 I CB -1.151 36.795 38.000 -0.091 0.000 1.051 193 I HN 0.342 nan 8.210 nan 0.000 0.413 194 Y N 2.187 122.363 120.300 -0.206 0.000 2.128 194 Y HA -0.279 4.271 4.550 -0.000 0.000 0.284 194 Y C 2.739 178.581 175.900 -0.096 0.000 1.154 194 Y CA 2.436 60.451 58.100 -0.142 0.000 1.149 194 Y CB -0.626 37.876 38.460 0.071 0.000 0.976 194 Y HN 0.063 nan 8.280 nan 0.000 0.505 195 T N 1.241 115.796 114.554 0.000 0.000 2.746 195 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 195 T C 1.884 176.480 174.700 -0.173 0.000 1.039 195 T CA 2.057 64.109 62.100 -0.080 0.000 1.142 195 T CB -0.323 68.602 68.868 0.094 0.000 0.866 195 T HN 0.390 nan 8.240 nan 0.000 0.444 196 M N 0.896 120.411 119.600 -0.141 0.000 2.117 196 M HA -0.061 4.419 4.480 -0.000 0.000 0.262 196 M C 2.813 179.021 176.300 -0.155 0.000 1.065 196 M CA 1.596 56.851 55.300 -0.074 0.000 1.114 196 M CB -0.472 32.178 32.600 0.083 0.000 1.361 196 M HN 0.301 nan 8.290 nan 0.000 0.408 197 A N 0.329 122.853 122.820 -0.493 0.000 1.902 197 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 197 A C 2.148 179.570 177.584 -0.271 0.000 1.181 197 A CA 1.482 53.243 52.037 -0.461 0.000 0.623 197 A CB -0.416 18.158 19.000 -0.710 0.000 0.818 197 A HN 0.258 nan 8.150 nan 0.000 0.443 198 K N -0.354 119.812 120.400 -0.391 0.000 2.097 198 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 198 K C 2.079 178.583 176.600 -0.160 0.000 1.049 198 K CA 1.234 57.341 56.287 -0.300 0.000 0.933 198 K CB -1.115 31.146 32.500 -0.400 0.000 0.717 198 K HN 0.481 nan 8.250 nan 0.000 0.442 199 G N 1.167 109.889 108.800 -0.129 0.000 2.418 199 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 199 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 199 G C 1.719 176.597 174.900 -0.036 0.000 1.158 199 G CA 1.207 46.269 45.100 -0.063 0.000 0.771 199 G HN 0.377 nan 8.290 nan 0.000 0.545 200 A N 0.437 123.250 122.820 -0.013 0.000 1.902 200 A HA 0.039 4.359 4.320 -0.000 0.000 0.217 200 A C 2.347 179.920 177.584 -0.019 0.000 1.181 200 A CA 1.666 53.709 52.037 0.009 0.000 0.623 200 A CB -0.491 18.561 19.000 0.087 0.000 0.818 200 A HN 0.416 nan 8.150 nan 0.000 0.443 201 L N 0.185 121.386 121.223 -0.037 0.000 2.079 201 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 201 L C 2.137 178.985 176.870 -0.038 0.000 1.081 201 L CA 2.321 57.137 54.840 -0.040 0.000 0.752 201 L CB -0.645 41.376 42.059 -0.064 0.000 0.896 201 L HN 0.538 nan 8.230 nan 0.000 0.433 202 E N -1.012 119.162 120.200 -0.043 0.000 2.072 202 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 202 E C 2.101 178.685 176.600 -0.027 0.000 0.985 202 E CA 0.934 57.312 56.400 -0.035 0.000 0.801 202 E CB -0.499 29.179 29.700 -0.037 0.000 0.750 202 E HN 0.648 nan 8.360 nan 0.000 0.452 203 G N 1.440 110.225 108.800 -0.026 0.000 2.418 203 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 203 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 203 G C 1.557 176.446 174.900 -0.018 0.000 1.158 203 G CA 0.627 45.713 45.100 -0.024 0.000 0.771 203 G HN 0.164 nan 8.290 nan 0.000 0.545 204 L N 1.097 122.313 121.223 -0.013 0.000 2.083 204 L HA 0.002 4.342 4.340 -0.000 0.000 0.209 204 L C 2.810 179.679 176.870 -0.001 0.000 1.083 204 L CA 2.592 57.438 54.840 0.010 0.000 0.752 204 L CB -1.062 41.013 42.059 0.027 0.000 0.899 204 L HN 0.175 nan 8.230 nan 0.000 0.433 205 T N -0.206 114.338 114.554 -0.017 0.000 2.684 205 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 205 T C 2.006 176.693 174.700 -0.022 0.000 1.036 205 T CA 1.859 63.944 62.100 -0.026 0.000 1.148 205 T CB -0.202 68.648 68.868 -0.029 0.000 0.863 205 T HN 0.388 nan 8.240 nan 0.000 0.436 206 R N 0.546 121.034 120.500 -0.019 0.000 2.062 206 R HA 0.028 4.368 4.340 -0.000 0.000 0.229 206 R C 2.980 179.271 176.300 -0.014 0.000 1.128 206 R CA 1.302 57.392 56.100 -0.018 0.000 0.960 206 R CB -0.522 29.767 30.300 -0.017 0.000 0.855 206 R HN 0.244 nan 8.270 nan 0.000 0.432 207 S N 0.504 116.200 115.700 -0.007 0.000 2.356 207 S HA -0.121 4.348 4.470 -0.000 0.000 0.223 207 S C 2.054 176.658 174.600 0.007 0.000 1.032 207 S CA 1.265 59.465 58.200 0.001 0.000 1.005 207 S CB -0.119 63.086 63.200 0.008 0.000 0.867 207 S HN 0.435 nan 8.310 nan 0.000 0.449 208 A N 1.269 124.093 122.820 0.007 0.000 1.933 208 A HA 0.202 4.522 4.320 -0.000 0.000 0.218 208 A C 2.425 180.000 177.584 -0.015 0.000 1.175 208 A CA 1.811 53.847 52.037 -0.002 0.000 0.628 208 A CB -1.302 17.688 19.000 -0.018 0.000 0.814 208 A HN 0.714 nan 8.150 nan 0.000 0.444 209 A N -0.507 122.300 122.820 -0.023 0.000 1.908 209 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 209 A C 2.145 179.714 177.584 -0.025 0.000 1.181 209 A CA 1.789 53.809 52.037 -0.029 0.000 0.627 209 A CB -0.611 18.368 19.000 -0.035 0.000 0.818 209 A HN 0.603 nan 8.150 nan 0.000 0.445 210 L N -0.200 121.011 121.223 -0.019 0.000 2.005 210 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 210 L C 2.341 179.205 176.870 -0.009 0.000 1.072 210 L CA 2.634 57.464 54.840 -0.016 0.000 0.744 210 L CB -0.629 41.423 42.059 -0.012 0.000 0.895 210 L HN 0.582 nan 8.230 nan 0.000 0.433 211 E N -0.824 119.376 120.200 -0.001 0.000 2.153 211 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 211 E C 1.962 178.565 176.600 0.005 0.000 0.988 211 E CA 1.096 57.499 56.400 0.005 0.000 0.811 211 E CB -0.071 29.638 29.700 0.015 0.000 0.746 211 E HN 0.564 nan 8.360 nan 0.000 0.466 212 L N -0.300 120.924 121.223 0.002 0.000 2.592 212 L HA 0.211 4.551 4.340 -0.000 0.000 0.227 212 L C 2.275 179.150 176.870 0.008 0.000 1.127 212 L CA 0.179 55.023 54.840 0.007 0.000 0.884 212 L CB -0.037 42.028 42.059 0.010 0.000 1.065 212 L HN 0.120 nan 8.230 nan 0.000 0.457 213 A N 1.560 124.379 122.820 -0.001 0.000 1.917 213 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 213 A C 0.010 177.599 177.584 0.008 0.000 1.182 213 A CA 1.709 53.743 52.037 -0.004 0.000 0.633 213 A CB -1.658 17.328 19.000 -0.022 0.000 0.819 213 A HN 0.280 nan 8.150 nan 0.000 0.448 214 P HA -0.114 nan 4.420 nan 0.000 0.218 214 P C 0.995 178.307 177.300 0.020 0.000 1.148 214 P CA 0.867 63.975 63.100 0.012 0.000 0.822 214 P CB -0.089 31.615 31.700 0.007 0.000 0.784 215 L N -1.196 120.038 121.223 0.019 0.000 2.611 215 L HA 0.099 4.439 4.340 -0.000 0.000 0.229 215 L C 0.455 177.367 176.870 0.069 0.000 1.137 215 L CA 0.220 55.072 54.840 0.020 0.000 0.901 215 L CB -0.728 41.316 42.059 -0.024 0.000 1.098 215 L HN 0.026 nan 8.230 nan 0.000 0.456 216 Q N -0.094 119.751 119.800 0.075 0.000 2.481 216 Q HA -0.211 4.129 4.340 -0.000 0.000 0.272 216 Q C -0.128 175.975 176.000 0.172 0.000 1.157 216 Q CA 0.695 56.565 55.803 0.112 0.000 0.935 216 Q CB -1.900 26.919 28.738 0.135 0.000 1.338 216 Q HN 0.510 nan 8.270 nan 0.000 0.494 217 I N 1.565 122.211 120.570 0.125 0.000 2.304 217 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 217 I C 0.658 176.818 176.117 0.072 0.000 1.018 217 I CA -0.304 61.091 61.300 0.159 0.000 1.260 217 I CB 0.796 38.869 38.000 0.121 0.000 1.390 217 I HN 0.016 nan 8.210 nan 0.000 0.475 218 R N 5.175 125.715 120.500 0.067 0.000 2.410 218 R HA 0.605 4.945 4.340 -0.000 0.000 0.288 218 R C -0.988 175.293 176.300 -0.033 0.000 1.051 218 R CA -0.638 55.465 56.100 0.004 0.000 1.021 218 R CB 1.558 31.858 30.300 0.000 0.000 1.032 218 R HN 0.339 nan 8.270 nan 0.000 0.481 219 V N 3.494 123.381 119.914 -0.046 0.000 2.447 219 V HA 0.342 4.462 4.120 -0.000 0.000 0.292 219 V C -0.493 175.572 176.094 -0.049 0.000 1.021 219 V CA -0.917 61.344 62.300 -0.064 0.000 0.850 219 V CB 1.365 33.148 31.823 -0.068 0.000 1.005 219 V HN 0.782 nan 8.190 nan 0.000 0.426 220 N N 2.187 120.858 118.700 -0.047 0.000 2.509 220 N HA 0.755 5.495 4.740 -0.000 0.000 0.280 220 N C -0.280 175.213 175.510 -0.029 0.000 1.306 220 N CA -0.376 52.656 53.050 -0.030 0.000 0.782 220 N CB 2.878 41.355 38.487 -0.016 0.000 1.493 220 N HN 0.788 nan 8.380 nan 0.000 0.498 221 G N -0.545 108.245 108.800 -0.016 0.000 2.524 221 G HA2 0.600 4.560 3.960 -0.000 0.000 0.310 221 G HA3 0.600 4.560 3.960 -0.000 0.000 0.310 221 G C -1.303 173.596 174.900 -0.003 0.000 1.279 221 G CA -0.337 44.753 45.100 -0.016 0.000 0.974 221 G HN 0.254 nan 8.290 nan 0.000 0.484 222 V N 0.581 120.492 119.914 -0.004 0.000 2.483 222 V HA 0.735 4.855 4.120 -0.000 0.000 0.297 222 V C 0.368 176.461 176.094 -0.002 0.000 1.027 222 V CA -0.470 61.833 62.300 0.006 0.000 0.855 222 V CB 1.825 33.655 31.823 0.013 0.000 0.995 222 V HN 1.052 nan 8.190 nan 0.000 0.424 223 G N 5.925 114.726 108.800 0.001 0.000 2.671 223 G HA2 0.659 4.619 3.960 -0.000 0.000 0.318 223 G HA3 0.659 4.619 3.960 -0.000 0.000 0.318 223 G C -2.992 171.910 174.900 0.004 0.000 1.250 223 G CA -1.472 43.627 45.100 -0.003 0.000 1.028 223 G HN 0.477 nan 8.290 nan 0.000 0.501 224 P HA 0.212 nan 4.420 nan 0.000 0.272 224 P C 0.921 178.230 177.300 0.016 0.000 1.240 224 P CA 0.016 63.118 63.100 0.003 0.000 0.791 224 P CB 1.692 33.382 31.700 -0.017 0.000 0.978 225 G N 0.597 109.422 108.800 0.041 0.000 2.651 225 G HA2 0.263 4.223 3.960 -0.000 0.000 0.226 225 G HA3 0.263 4.223 3.960 -0.000 0.000 0.226 225 G C -0.519 174.426 174.900 0.074 0.000 1.542 225 G CA -0.066 45.101 45.100 0.111 0.000 0.868 225 G HN 0.361 nan 8.290 nan 0.000 0.588 226 L N 1.787 123.026 121.223 0.026 0.000 2.343 226 L HA 0.566 4.906 4.340 -0.000 0.000 0.278 226 L C -0.993 175.838 176.870 -0.066 0.000 0.996 226 L CA -0.357 54.447 54.840 -0.061 0.000 0.831 226 L CB 2.233 44.210 42.059 -0.137 0.000 1.232 226 L HN 0.106 nan 8.230 nan 0.000 0.413 227 S N 1.125 116.778 115.700 -0.078 0.000 2.521 227 S HA 0.367 4.837 4.470 -0.000 0.000 0.295 227 S C 0.160 174.719 174.600 -0.069 0.000 1.098 227 S CA -0.700 57.464 58.200 -0.059 0.000 0.999 227 S CB 2.210 65.385 63.200 -0.042 0.000 1.034 227 S HN 0.598 nan 8.310 nan 0.000 0.483 228 V N 0.464 120.346 119.914 -0.052 0.000 5.637 228 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 228 V C -0.107 175.951 176.094 -0.059 0.000 0.678 228 V CA 0.406 62.678 62.300 -0.046 0.000 0.578 228 V CB -2.396 29.409 31.823 -0.031 0.000 0.235 228 V HN 0.733 nan 8.190 nan 0.000 0.609 229 L N 0.644 121.817 121.223 -0.083 0.000 2.540 229 L HA 0.215 4.555 4.340 -0.000 0.000 0.276 229 L C 1.241 178.077 176.870 -0.056 0.000 1.212 229 L CA 0.088 54.867 54.840 -0.101 0.000 0.893 229 L CB 0.397 42.359 42.059 -0.162 0.000 1.138 229 L HN 0.402 nan 8.230 nan 0.000 0.491 241 H N 0.684 119.733 119.070 -0.036 0.000 2.421 241 H HA -0.013 4.543 4.556 -0.000 0.000 0.298 241 H C 2.510 177.742 175.328 -0.161 0.000 1.087 241 H CA 1.047 57.051 56.048 -0.073 0.000 1.330 241 H CB 0.283 30.009 29.762 -0.059 0.000 1.388 241 H HN 0.235 nan 8.280 nan 0.000 0.526 242 R N 1.319 121.844 120.500 0.043 0.000 2.159 242 R HA -0.205 4.135 4.340 -0.000 0.000 0.249 242 R C 2.645 178.905 176.300 -0.067 0.000 1.136 242 R CA 2.398 58.468 56.100 -0.051 0.000 0.951 242 R CB -0.255 30.040 30.300 -0.008 0.000 0.876 242 R HN 0.437 nan 8.270 nan 0.000 0.440 243 S N 0.050 115.733 115.700 -0.029 0.000 2.507 243 S HA -0.034 4.436 4.470 -0.000 0.000 0.235 243 S C 1.419 175.996 174.600 -0.040 0.000 0.988 243 S CA 0.737 58.923 58.200 -0.024 0.000 0.944 243 S CB 0.054 63.252 63.200 -0.004 0.000 0.762 243 S HN 0.209 nan 8.310 nan 0.000 0.526 244 K N 1.247 121.602 120.400 -0.075 0.000 2.366 244 K HA 0.244 4.564 4.320 -0.000 0.000 0.198 244 K C 0.227 176.756 176.600 -0.119 0.000 1.044 244 K CA 0.083 56.332 56.287 -0.063 0.000 0.973 244 K CB -0.401 32.088 32.500 -0.017 0.000 0.767 244 K HN 0.339 nan 8.250 nan 0.000 0.475 245 V N 4.002 123.784 119.914 -0.221 0.000 2.446 245 V HA 0.011 4.131 4.120 -0.000 0.000 0.276 245 V C -1.489 174.561 176.094 -0.073 0.000 1.030 245 V CA -0.884 61.304 62.300 -0.187 0.000 1.033 245 V CB 0.919 32.619 31.823 -0.205 0.000 0.993 245 V HN 0.026 nan 8.190 nan 0.000 0.477 246 P HA -0.083 nan 4.420 nan 0.000 0.216 246 P C 0.320 177.552 177.300 -0.114 0.000 1.153 246 P CA 0.573 63.646 63.100 -0.044 0.000 0.848 246 P CB 0.213 31.900 31.700 -0.022 0.000 0.787 247 L N -0.188 120.917 121.223 -0.196 0.000 2.278 247 L HA 0.193 4.533 4.340 -0.000 0.000 0.287 247 L C -0.040 176.575 176.870 -0.425 0.000 1.072 247 L CA -0.338 54.230 54.840 -0.453 0.000 0.819 247 L CB -0.936 40.748 42.059 -0.625 0.000 1.176 247 L HN 0.110 nan 8.230 nan 0.000 0.435 248 Y N 2.244 122.533 120.300 -0.018 0.000 4.893 248 Y HA -0.373 4.177 4.550 0.000 0.000 0.257 248 Y C 1.156 177.039 175.900 -0.030 0.000 0.958 248 Y CA 0.726 58.812 58.100 -0.022 0.000 1.897 248 Y CB -2.447 35.999 38.460 -0.024 0.000 1.352 248 Y HN 0.735 nan 8.280 nan 0.000 0.499 249 Q N -0.557 119.275 119.800 0.053 0.000 2.453 249 Q HA -0.226 4.114 4.340 -0.000 0.000 0.294 249 Q C 0.297 176.307 176.000 0.017 0.000 1.295 249 Q CA 1.769 57.580 55.803 0.013 0.000 0.853 249 Q CB -1.164 27.584 28.738 0.017 0.000 1.193 249 Q HN 0.849 nan 8.270 nan 0.000 0.461 250 R N -1.414 119.102 120.500 0.026 0.000 2.734 250 R HA 0.621 4.961 4.340 -0.000 0.000 0.271 250 R C -1.339 174.951 176.300 -0.017 0.000 1.021 250 R CA -0.904 55.199 56.100 0.005 0.000 0.893 250 R CB 1.045 31.362 30.300 0.029 0.000 1.244 250 R HN -0.006 nan 8.270 nan 0.000 0.464 251 D N 0.947 121.320 120.400 -0.046 0.000 2.371 251 D HA 0.111 4.751 4.640 -0.000 0.000 0.242 251 D C -0.117 176.175 176.300 -0.013 0.000 1.218 251 D CA -0.363 53.601 54.000 -0.059 0.000 0.945 251 D CB 1.000 41.747 40.800 -0.088 0.000 1.137 251 D HN 0.609 nan 8.370 nan 0.000 0.464 252 S N -0.713 114.981 115.700 -0.009 0.000 2.669 252 S HA 0.439 4.909 4.470 -0.000 0.000 0.270 252 S C 0.276 174.872 174.600 -0.007 0.000 1.225 252 S CA -0.670 57.537 58.200 0.013 0.000 0.991 252 S CB 0.829 64.043 63.200 0.023 0.000 0.987 252 S HN 0.681 nan 8.310 nan 0.000 0.552 253 S N 0.708 116.405 115.700 -0.005 0.000 2.669 253 S HA 0.629 5.099 4.470 -0.000 0.000 0.270 253 S C 1.327 175.923 174.600 -0.007 0.000 1.225 253 S CA -0.433 57.760 58.200 -0.013 0.000 0.991 253 S CB 0.675 63.864 63.200 -0.018 0.000 0.987 253 S HN 1.315 nan 8.310 nan 0.000 0.552 254 A N 1.466 124.282 122.820 -0.007 0.000 1.902 254 A HA 0.160 4.480 4.320 -0.000 0.000 0.217 254 A C 2.381 179.967 177.584 0.004 0.000 1.181 254 A CA 1.755 53.791 52.037 -0.002 0.000 0.623 254 A CB -1.699 17.300 19.000 -0.001 0.000 0.818 254 A HN 1.359 nan 8.150 nan 0.000 0.443 255 A N -0.223 122.599 122.820 0.004 0.000 1.933 255 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 255 A C 1.861 179.453 177.584 0.013 0.000 1.175 255 A CA 1.689 53.731 52.037 0.009 0.000 0.628 255 A CB -0.571 18.433 19.000 0.006 0.000 0.814 255 A HN 0.631 nan 8.150 nan 0.000 0.444 256 E N -0.686 119.521 120.200 0.011 0.000 2.209 256 E HA -0.124 4.226 4.350 -0.000 0.000 0.196 256 E C 1.770 178.384 176.600 0.023 0.000 0.993 256 E CA 1.274 57.685 56.400 0.020 0.000 0.819 256 E CB -0.103 29.613 29.700 0.027 0.000 0.745 256 E HN 0.475 nan 8.360 nan 0.000 0.477 257 V N 0.151 120.076 119.914 0.018 0.000 2.581 257 V HA -0.158 3.962 4.120 -0.000 0.000 0.240 257 V C 2.324 178.432 176.094 0.023 0.000 1.054 257 V CA 1.385 63.696 62.300 0.019 0.000 1.076 257 V CB -0.010 31.818 31.823 0.009 0.000 0.748 257 V HN 0.319 nan 8.190 nan 0.000 0.474 258 S N 0.258 115.969 115.700 0.020 0.000 2.383 258 S HA -0.273 4.197 4.470 -0.000 0.000 0.229 258 S C 1.587 176.209 174.600 0.036 0.000 1.030 258 S CA 1.764 59.978 58.200 0.022 0.000 1.002 258 S CB -0.608 62.603 63.200 0.017 0.000 0.829 258 S HN 0.554 nan 8.310 nan 0.000 0.467 259 D N 1.327 121.752 120.400 0.041 0.000 2.221 259 D HA -0.029 4.611 4.640 -0.000 0.000 0.204 259 D C 1.986 178.344 176.300 0.097 0.000 0.982 259 D CA 0.894 54.931 54.000 0.061 0.000 0.857 259 D CB -0.334 40.494 40.800 0.046 0.000 0.934 259 D HN 0.398 nan 8.370 nan 0.000 0.475 260 V N 0.287 120.251 119.914 0.082 0.000 2.488 260 V HA -0.146 3.974 4.120 -0.000 0.000 0.246 260 V C 2.610 178.791 176.094 0.144 0.000 1.046 260 V CA 0.693 63.065 62.300 0.120 0.000 1.053 260 V CB -0.222 31.645 31.823 0.073 0.000 0.679 260 V HN 0.046 nan 8.190 nan 0.000 0.458 261 V N -0.053 119.907 119.914 0.076 0.000 2.295 261 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 261 V C 2.321 178.430 176.094 0.025 0.000 1.049 261 V CA 1.916 64.238 62.300 0.037 0.000 1.024 261 V CB -0.528 31.297 31.823 0.004 0.000 0.648 261 V HN 0.388 nan 8.190 nan 0.000 0.447 262 I N -0.498 120.096 120.570 0.040 0.000 2.179 262 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 262 I C 2.181 178.334 176.117 0.059 0.000 1.088 262 I CA 1.466 62.782 61.300 0.026 0.000 1.357 262 I CB -0.877 37.156 38.000 0.054 0.000 1.051 262 I HN 0.354 nan 8.210 nan 0.000 0.409 263 F N 0.897 120.854 119.950 0.011 0.000 2.126 263 F HA -0.221 4.306 4.527 -0.000 0.000 0.299 263 F C 2.217 178.031 175.800 0.023 0.000 1.096 263 F CA 1.684 59.697 58.000 0.021 0.000 1.255 263 F CB -0.456 38.556 39.000 0.019 0.000 0.997 263 F HN -0.035 nan 8.300 nan 0.000 0.479 264 L N -0.775 120.382 121.223 -0.110 0.000 2.191 264 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 264 L C 2.391 179.140 176.870 -0.203 0.000 1.103 264 L CA 0.938 55.664 54.840 -0.190 0.000 0.769 264 L CB -0.849 41.209 42.059 -0.001 0.000 0.908 264 L HN 0.299 nan 8.230 nan 0.000 0.438 265 C N -0.722 118.493 119.300 -0.141 0.000 2.481 265 C HA 0.005 4.465 4.460 -0.000 0.000 0.275 265 C C 1.909 176.862 174.990 -0.062 0.000 1.419 265 C CA -0.037 58.930 59.018 -0.085 0.000 1.773 265 C CB -0.889 26.793 27.740 -0.098 0.000 1.862 265 C HN 0.569 nan 8.230 nan 0.000 0.530 266 S N 1.160 116.767 115.700 -0.154 0.000 2.603 266 S HA 0.153 4.623 4.470 -0.000 0.000 0.268 266 S C 1.193 175.701 174.600 -0.153 0.000 1.317 266 S CA 0.373 58.498 58.200 -0.125 0.000 1.012 266 S CB 0.931 64.045 63.200 -0.143 0.000 0.926 266 S HN 0.575 nan 8.310 nan 0.000 0.539 267 S N 1.618 117.271 115.700 -0.079 0.000 2.469 267 S HA -0.090 4.380 4.470 -0.000 0.000 0.238 267 S C 1.299 175.860 174.600 -0.066 0.000 0.998 267 S CA 0.760 58.924 58.200 -0.059 0.000 0.957 267 S CB -0.555 62.624 63.200 -0.034 0.000 0.764 267 S HN 0.804 nan 8.310 nan 0.000 0.514 268 K N 1.022 121.361 120.400 -0.101 0.000 2.439 268 K HA 0.234 4.554 4.320 -0.000 0.000 0.197 268 K C 1.344 177.864 176.600 -0.133 0.000 1.041 268 K CA 0.757 57.011 56.287 -0.054 0.000 0.970 268 K CB -0.108 32.428 32.500 0.060 0.000 0.773 268 K HN 0.516 nan 8.250 nan 0.000 0.479 269 A N 1.111 123.747 122.820 -0.307 0.000 2.574 269 A HA 0.052 4.372 4.320 -0.000 0.000 0.283 269 A C 1.327 178.864 177.584 -0.078 0.000 1.270 269 A CA -0.350 51.527 52.037 -0.266 0.000 0.945 269 A CB -0.115 18.538 19.000 -0.578 0.000 1.127 269 A HN 0.248 nan 8.150 nan 0.000 0.522 270 K N -1.606 118.782 120.400 -0.019 0.000 2.360 270 K HA -0.131 4.189 4.320 -0.000 0.000 0.201 270 K C 1.117 177.781 176.600 0.106 0.000 1.046 270 K CA 1.674 57.982 56.287 0.035 0.000 0.945 270 K CB -0.405 32.119 32.500 0.039 0.000 0.750 270 K HN 0.374 nan 8.250 nan 0.000 0.464 271 Y N 1.113 121.412 120.300 -0.003 0.000 2.462 271 Y HA 0.357 4.907 4.550 -0.000 0.000 0.261 271 Y C -0.021 175.888 175.900 0.016 0.000 1.146 271 Y CA -0.907 57.200 58.100 0.012 0.000 1.283 271 Y CB 0.545 39.016 38.460 0.019 0.000 1.090 271 Y HN -0.090 nan 8.280 nan 0.000 0.526 272 I N 0.928 121.528 120.570 0.049 0.000 2.416 272 I HA 0.204 4.374 4.170 -0.000 0.000 0.288 272 I C 0.186 176.274 176.117 -0.048 0.000 1.051 272 I CA 0.259 61.565 61.300 0.010 0.000 1.375 272 I CB 0.984 39.016 38.000 0.053 0.000 1.407 272 I HN -0.064 nan 8.210 nan 0.000 0.516 273 T N 3.481 117.993 114.554 -0.070 0.000 2.942 273 T HA 0.496 4.846 4.350 -0.000 0.000 0.327 273 T C 0.269 174.938 174.700 -0.053 0.000 1.360 273 T CA 0.241 62.301 62.100 -0.066 0.000 1.055 273 T CB 1.397 70.213 68.868 -0.088 0.000 1.261 273 T HN 0.963 nan 8.240 nan 0.000 0.485 274 G N 2.339 111.115 108.800 -0.040 0.000 2.160 274 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.251 274 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.251 274 G C 0.210 175.097 174.900 -0.021 0.000 1.008 274 G CA 1.039 46.120 45.100 -0.032 0.000 0.724 274 G HN 1.488 nan 8.290 nan 0.000 0.514 275 T N -2.507 112.039 114.554 -0.013 0.000 2.885 275 T HA 0.613 4.963 4.350 -0.000 0.000 0.285 275 T C -0.015 174.686 174.700 0.001 0.000 1.019 275 T CA -0.326 61.773 62.100 -0.002 0.000 1.010 275 T CB 2.322 71.198 68.868 0.012 0.000 1.022 275 T HN 0.613 nan 8.240 nan 0.000 0.466 276 C N 3.491 122.792 119.300 0.001 0.000 2.298 276 C HA 0.686 5.146 4.460 -0.000 0.000 0.323 276 C C 0.080 175.076 174.990 0.010 0.000 1.284 276 C CA -0.723 58.295 59.018 0.001 0.000 1.577 276 C CB 0.268 28.003 27.740 -0.009 0.000 2.249 276 C HN 0.817 nan 8.230 nan 0.000 0.497 277 V N 4.869 124.793 119.914 0.018 0.000 2.370 277 V HA 0.292 4.412 4.120 -0.000 0.000 0.279 277 V C 0.153 176.257 176.094 0.016 0.000 1.029 277 V CA -0.541 61.774 62.300 0.024 0.000 0.870 277 V CB 0.948 32.798 31.823 0.045 0.000 0.984 277 V HN 0.783 nan 8.190 nan 0.000 0.451 278 K N 3.449 123.856 120.400 0.011 0.000 2.249 278 K HA 0.516 4.836 4.320 -0.000 0.000 0.280 278 K C -0.698 175.911 176.600 0.014 0.000 1.033 278 K CA -0.400 55.893 56.287 0.010 0.000 0.946 278 K CB 1.564 34.067 32.500 0.006 0.000 1.005 278 K HN 0.450 nan 8.250 nan 0.000 0.469 279 V N 3.849 123.774 119.914 0.018 0.000 2.320 279 V HA 0.038 4.158 4.120 -0.000 0.000 0.257 279 V C -0.474 175.637 176.094 0.028 0.000 0.996 279 V CA -0.481 61.831 62.300 0.021 0.000 0.928 279 V CB 0.250 32.086 31.823 0.021 0.000 1.169 279 V HN 0.906 nan 8.190 nan 0.000 0.475 280 D N 0.901 121.321 120.400 0.033 0.000 2.556 280 D HA 0.163 4.803 4.640 -0.000 0.000 0.237 280 D C 1.325 177.657 176.300 0.054 0.000 1.296 280 D CA 0.286 54.321 54.000 0.059 0.000 0.807 280 D CB 0.589 41.442 40.800 0.088 0.000 1.084 280 D HN 0.542 nan 8.370 nan 0.000 0.510 281 G N 0.574 109.378 108.800 0.006 0.000 2.296 281 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.282 281 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.282 281 G C 1.276 176.155 174.900 -0.035 0.000 1.014 281 G CA 0.755 45.822 45.100 -0.054 0.000 0.812 281 G HN 1.447 nan 8.290 nan 0.000 0.508 282 G N -1.889 106.916 108.800 0.008 0.000 2.159 282 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.256 282 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.256 282 G C 0.980 175.940 174.900 0.100 0.000 0.977 282 G CA 1.184 46.298 45.100 0.024 0.000 0.652 282 G HN 1.391 nan 8.290 nan 0.000 0.531 283 Y N 2.626 122.906 120.300 -0.033 0.000 2.207 283 Y HA -0.171 4.380 4.550 0.000 0.000 0.287 283 Y C 2.812 178.704 175.900 -0.013 0.000 1.156 283 Y CA 2.189 60.277 58.100 -0.020 0.000 1.182 283 Y CB -0.612 37.840 38.460 -0.014 0.000 0.979 283 Y HN 0.652 nan 8.280 nan 0.000 0.521 284 S N -0.835 114.839 115.700 -0.043 0.000 2.555 284 S HA -0.071 4.399 4.470 -0.000 0.000 0.230 284 S C 1.633 176.185 174.600 -0.081 0.000 0.978 284 S CA 0.914 59.035 58.200 -0.132 0.000 0.934 284 S CB -0.836 62.315 63.200 -0.081 0.000 0.766 284 S HN 0.479 nan 8.310 nan 0.000 0.533 285 L N 1.999 123.204 121.223 -0.030 0.000 2.567 285 L HA 0.162 4.502 4.340 -0.000 0.000 0.225 285 L C 1.378 178.240 176.870 -0.013 0.000 1.119 285 L CA 0.202 55.031 54.840 -0.018 0.000 0.871 285 L CB -0.773 41.285 42.059 -0.002 0.000 1.036 285 L HN 0.412 nan 8.230 nan 0.000 0.459 286 T N -0.507 114.039 114.554 -0.014 0.000 2.849 286 T HA 0.513 4.863 4.350 -0.000 0.000 0.284 286 T C 0.068 174.751 174.700 -0.029 0.000 1.004 286 T CA -0.726 61.379 62.100 0.008 0.000 1.021 286 T CB 1.500 70.421 68.868 0.089 0.000 1.013 286 T HN 0.337 nan 8.240 nan 0.000 0.527 287 R N -0.113 120.383 120.500 -0.006 0.000 2.808 287 R HA 0.784 5.124 4.340 -0.000 0.000 0.272 287 R C -0.368 175.935 176.300 0.005 0.000 0.995 287 R CA -1.264 54.828 56.100 -0.013 0.000 0.917 287 R CB 1.215 31.509 30.300 -0.009 0.000 1.217 287 R HN 0.782 nan 8.270 nan 0.000 0.471 288 A N 0.000 122.821 122.820 0.002 0.000 2.254 288 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 288 A CA 0.000 52.045 52.037 0.013 0.000 0.836 288 A CB 0.000 19.005 19.000 0.009 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486