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_C DATA FIRST_RESID 5 DATA SEQUENCE TVPVALVTGA AKRLGRSIAE GLHAEGYAVC LHYHRSAAEA NALSATLNAR DATA SEQUENCE RPNSAITVQA DLSNVATAPX 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 0.000 174.586 174.700 -0.190 0.000 1.109 5 T CA 0.000 62.016 62.100 -0.140 0.000 1.349 5 T CB 0.000 68.785 68.868 -0.139 0.000 0.612 6 V N 5.825 125.617 119.914 -0.204 0.000 2.333 6 V HA 0.479 4.598 4.120 -0.000 0.000 0.274 6 V C -1.840 174.059 176.094 -0.324 0.000 1.028 6 V CA -1.565 60.569 62.300 -0.276 0.000 0.851 6 V CB 1.096 32.764 31.823 -0.260 0.000 1.000 6 V HN 0.644 nan 8.190 nan 0.000 0.456 7 P HA 0.375 nan 4.420 nan 0.000 0.276 7 P C -0.872 176.262 177.300 -0.276 0.000 1.244 7 P CA -0.277 62.593 63.100 -0.384 0.000 0.801 7 P CB 1.699 33.040 31.700 -0.599 0.000 1.006 8 V N 1.016 120.875 119.914 -0.091 0.000 2.555 8 V HA 0.648 4.767 4.120 -0.000 0.000 0.302 8 V C 0.163 176.363 176.094 0.177 0.000 1.038 8 V CA -0.691 61.578 62.300 -0.051 0.000 0.887 8 V CB 1.404 33.179 31.823 -0.080 0.000 0.991 8 V HN 0.812 nan 8.190 nan 0.000 0.434 9 A N 4.715 127.627 122.820 0.153 0.000 2.343 9 A HA 0.844 5.164 4.320 -0.000 0.000 0.316 9 A C -1.190 176.475 177.584 0.135 0.000 1.104 9 A CA -0.529 51.570 52.037 0.104 0.000 0.768 9 A CB 1.324 20.262 19.000 -0.104 0.000 1.213 9 A HN 0.832 nan 8.150 nan 0.000 0.456 10 L N 3.651 124.971 121.223 0.162 0.000 2.287 10 L HA 0.712 5.052 4.340 -0.000 0.000 0.287 10 L C -1.111 175.830 176.870 0.118 0.000 1.022 10 L CA -0.198 54.747 54.840 0.176 0.000 0.814 10 L CB 1.447 43.633 42.059 0.212 0.000 1.217 10 L HN 0.367 nan 8.230 nan 0.000 0.420 11 V N 3.997 123.986 119.914 0.124 0.000 2.407 11 V HA 0.469 4.589 4.120 -0.000 0.000 0.291 11 V C 0.266 176.453 176.094 0.155 0.000 1.018 11 V CA -0.390 61.970 62.300 0.101 0.000 0.842 11 V CB 1.640 33.512 31.823 0.081 0.000 0.996 11 V HN 0.889 nan 8.190 nan 0.000 0.426 12 T N 0.696 115.328 114.554 0.129 0.000 2.910 12 T HA 0.535 4.885 4.350 -0.000 0.000 0.293 12 T C 1.032 175.910 174.700 0.297 0.000 1.015 12 T CA 0.328 62.554 62.100 0.210 0.000 1.094 12 T CB 1.363 70.204 68.868 -0.046 0.000 0.968 12 T HN 1.933 nan 8.240 nan 0.000 0.521 13 G N 1.075 110.191 108.800 0.526 0.000 2.338 13 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.296 13 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.296 13 G C 0.737 175.743 174.900 0.176 0.000 1.040 13 G CA 0.028 45.298 45.100 0.285 0.000 1.004 13 G HN 1.507 nan 8.290 nan 0.000 0.509 14 A N -0.762 122.159 122.820 0.170 0.000 2.218 14 A HA 0.638 4.958 4.320 -0.000 0.000 0.209 14 A C 2.536 180.167 177.584 0.079 0.000 1.168 14 A CA 1.416 53.523 52.037 0.116 0.000 0.804 14 A CB -0.228 18.848 19.000 0.127 0.000 0.834 14 A HN 1.809 nan 8.150 nan 0.000 0.482 15 A N 0.549 123.415 122.820 0.076 0.000 1.940 15 A HA 0.006 4.326 4.320 -0.000 0.000 0.219 15 A C 1.264 178.858 177.584 0.016 0.000 1.176 15 A CA 1.645 53.699 52.037 0.029 0.000 0.631 15 A CB -0.171 18.837 19.000 0.012 0.000 0.814 15 A HN 0.664 nan 8.150 nan 0.000 0.446 16 K N -4.130 116.289 120.400 0.031 0.000 2.367 16 K HA 0.653 4.973 4.320 -0.000 0.000 0.272 16 K C 0.149 176.764 176.600 0.024 0.000 1.046 16 K CA -0.897 55.402 56.287 0.020 0.000 0.895 16 K CB 1.259 33.769 32.500 0.015 0.000 1.512 16 K HN 0.053 nan 8.250 nan 0.000 0.433 17 R N -0.617 119.892 120.500 0.014 0.000 3.793 17 R HA -0.300 4.040 4.340 -0.000 0.000 0.464 17 R C 1.684 177.991 176.300 0.011 0.000 0.241 17 R CA 1.981 58.087 56.100 0.010 0.000 1.464 17 R CB -1.920 28.386 30.300 0.009 0.000 0.954 17 R HN 0.620 nan 8.270 nan 0.000 0.583 18 L N -0.260 120.969 121.223 0.011 0.000 2.056 18 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 18 L C 2.599 179.482 176.870 0.022 0.000 1.078 18 L CA 1.690 56.537 54.840 0.011 0.000 0.749 18 L CB -0.791 41.270 42.059 0.004 0.000 0.901 18 L HN 0.826 nan 8.230 nan 0.000 0.433 19 G N 0.239 109.060 108.800 0.035 0.000 2.440 19 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.218 19 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.218 19 G C 1.738 176.664 174.900 0.043 0.000 1.154 19 G CA 0.996 46.126 45.100 0.049 0.000 0.767 19 G HN 0.324 nan 8.290 nan 0.000 0.552 20 R N 0.117 120.639 120.500 0.035 0.000 2.073 20 R HA -0.028 4.312 4.340 -0.000 0.000 0.234 20 R C 2.614 178.926 176.300 0.020 0.000 1.134 20 R CA 1.858 57.973 56.100 0.026 0.000 0.952 20 R CB -0.681 29.628 30.300 0.015 0.000 0.850 20 R HN 0.276 nan 8.270 nan 0.000 0.433 21 S N 0.135 115.845 115.700 0.017 0.000 2.383 21 S HA -0.085 4.385 4.470 -0.000 0.000 0.229 21 S C 1.867 176.478 174.600 0.018 0.000 1.030 21 S CA 1.375 59.584 58.200 0.015 0.000 1.002 21 S CB -0.202 63.005 63.200 0.012 0.000 0.829 21 S HN 0.387 nan 8.310 nan 0.000 0.467 22 I N 1.217 121.797 120.570 0.016 0.000 2.252 22 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 22 I C 2.698 178.818 176.117 0.006 0.000 1.102 22 I CA 1.091 62.394 61.300 0.005 0.000 1.385 22 I CB -0.479 37.522 38.000 0.001 0.000 1.064 22 I HN 0.324 nan 8.210 nan 0.000 0.414 23 A N 0.440 123.275 122.820 0.024 0.000 1.902 23 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 23 A C 2.207 179.831 177.584 0.065 0.000 1.181 23 A CA 1.737 53.799 52.037 0.042 0.000 0.623 23 A CB -0.586 18.446 19.000 0.053 0.000 0.818 23 A HN 0.424 nan 8.150 nan 0.000 0.443 24 E N -0.734 119.495 120.200 0.047 0.000 2.051 24 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 24 E C 2.169 178.825 176.600 0.094 0.000 0.991 24 E CA 0.854 57.289 56.400 0.058 0.000 0.799 24 E CB -0.378 29.337 29.700 0.026 0.000 0.748 24 E HN 0.605 nan 8.360 nan 0.000 0.449 25 G N 1.066 109.901 108.800 0.059 0.000 2.421 25 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 25 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 25 G C 1.569 176.506 174.900 0.060 0.000 1.171 25 G CA 0.501 45.633 45.100 0.054 0.000 0.775 25 G HN 0.085 nan 8.290 nan 0.000 0.543 26 L N -0.495 120.739 121.223 0.018 0.000 2.046 26 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 26 L C 2.691 179.649 176.870 0.146 0.000 1.077 26 L CA 1.335 56.151 54.840 -0.039 0.000 0.747 26 L CB -0.508 41.403 42.059 -0.247 0.000 0.896 26 L HN 0.316 nan 8.230 nan 0.000 0.432 27 H N 0.295 119.401 119.070 0.061 0.000 2.321 27 H HA -0.169 4.387 4.556 -0.000 0.000 0.300 27 H C 2.105 177.472 175.328 0.065 0.000 1.087 27 H CA 1.676 57.766 56.048 0.070 0.000 1.319 27 H CB 0.295 30.082 29.762 0.043 0.000 1.379 27 H HN 0.339 nan 8.280 nan 0.000 0.501 28 A N 1.065 123.981 122.820 0.161 0.000 2.019 28 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 28 A C 2.074 179.683 177.584 0.041 0.000 1.164 28 A CA 1.427 53.521 52.037 0.096 0.000 0.644 28 A CB -0.154 18.904 19.000 0.097 0.000 0.805 28 A HN 0.421 nan 8.150 nan 0.000 0.449 29 E N -1.365 118.881 120.200 0.077 0.000 2.502 29 E HA 0.180 4.530 4.350 -0.000 0.000 0.194 29 E C 1.192 177.791 176.600 -0.002 0.000 1.062 29 E CA 0.704 57.153 56.400 0.082 0.000 0.867 29 E CB -0.037 29.775 29.700 0.186 0.000 0.888 29 E HN 0.805 nan 8.360 nan 0.000 0.510 30 G N 0.668 109.421 108.800 -0.078 0.000 2.163 30 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.213 30 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.213 30 G C -0.175 174.558 174.900 -0.278 0.000 0.991 30 G CA -0.371 44.602 45.100 -0.211 0.000 0.653 30 G HN 0.197 nan 8.290 nan 0.000 0.518 31 Y N 1.259 121.418 120.300 -0.233 0.000 2.309 31 Y HA 0.557 5.107 4.550 -0.000 0.000 0.327 31 Y C 0.980 176.701 175.900 -0.298 0.000 1.172 31 Y CA 0.356 58.319 58.100 -0.229 0.000 1.280 31 Y CB 1.263 39.643 38.460 -0.135 0.000 1.234 31 Y HN 0.431 nan 8.280 nan 0.000 0.512 32 A N 3.057 125.709 122.820 -0.280 0.000 2.363 32 A HA 0.615 4.935 4.320 -0.000 0.000 0.270 32 A C -0.955 176.428 177.584 -0.334 0.000 1.121 32 A CA -0.508 51.214 52.037 -0.524 0.000 0.800 32 A CB 0.147 18.330 19.000 -1.361 0.000 1.052 32 A HN 0.525 nan 8.150 nan 0.000 0.493 33 V N 1.947 121.834 119.914 -0.045 0.000 2.540 33 V HA 0.313 4.433 4.120 -0.000 0.000 0.302 33 V C -0.145 176.154 176.094 0.342 0.000 1.035 33 V CA -0.738 61.646 62.300 0.141 0.000 0.873 33 V CB 1.409 33.332 31.823 0.167 0.000 0.992 33 V HN 1.005 nan 8.190 nan 0.000 0.428 34 C N 7.366 126.880 119.300 0.357 0.000 2.225 34 C HA 0.569 5.029 4.460 -0.000 0.000 0.328 34 C C 0.178 175.310 174.990 0.237 0.000 1.187 34 C CA -0.672 58.554 59.018 0.347 0.000 1.665 34 C CB -1.475 26.470 27.740 0.342 0.000 2.253 34 C HN 0.796 nan 8.230 nan 0.000 0.497 35 L N 8.012 129.361 121.223 0.209 0.000 2.312 35 L HA 0.330 4.670 4.340 -0.000 0.000 0.287 35 L C 0.970 177.979 176.870 0.232 0.000 1.091 35 L CA 0.028 54.984 54.840 0.193 0.000 0.846 35 L CB -0.197 41.951 42.059 0.149 0.000 1.219 35 L HN 0.712 nan 8.230 nan 0.000 0.439 36 H N 4.807 123.965 119.070 0.147 0.000 2.562 36 H HA 0.326 4.882 4.556 -0.000 0.000 0.352 36 H C -1.323 174.119 175.328 0.190 0.000 1.125 36 H CA -0.272 55.842 56.048 0.110 0.000 1.379 36 H CB 1.288 31.088 29.762 0.064 0.000 1.464 36 H HN 0.579 nan 8.280 nan 0.000 0.563 37 Y N 1.721 121.488 120.300 -0.889 0.000 2.625 37 Y HA 0.255 4.805 4.550 -0.000 0.000 0.338 37 Y C 0.043 175.608 175.900 -0.557 0.000 1.123 37 Y CA -0.941 56.800 58.100 -0.599 0.000 1.046 37 Y CB 1.049 39.386 38.460 -0.206 0.000 1.299 37 Y HN 0.719 nan 8.280 nan 0.000 0.464 38 H N 0.913 119.882 119.070 -0.168 0.000 2.311 38 H HA 0.411 4.967 4.556 -0.000 0.000 0.289 38 H C 0.739 176.143 175.328 0.127 0.000 1.022 38 H CA 0.209 56.228 56.048 -0.049 0.000 1.416 38 H CB 0.707 30.514 29.762 0.075 0.000 1.480 38 H HN 0.777 nan 8.280 nan 0.000 0.609 39 R N 0.176 120.647 120.500 -0.048 0.000 2.335 39 R HA 0.220 4.559 4.340 -0.000 0.000 0.210 39 R C 0.406 176.714 176.300 0.014 0.000 0.892 39 R CA 0.094 56.134 56.100 -0.100 0.000 1.048 39 R CB 0.832 31.013 30.300 -0.199 0.000 1.067 39 R HN -0.012 nan 8.270 nan 0.000 0.524 40 S N 1.654 117.388 115.700 0.057 0.000 3.812 40 S HA 0.229 4.699 4.470 -0.000 0.000 0.195 40 S C 1.070 175.492 174.600 -0.296 0.000 1.460 40 S CA -0.236 57.927 58.200 -0.061 0.000 1.052 40 S CB 0.859 64.046 63.200 -0.022 0.000 1.385 40 S HN 0.333 nan 8.310 nan 0.000 0.490 41 A N 2.254 124.853 122.820 -0.369 0.000 1.877 41 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 41 A C 2.344 179.667 177.584 -0.435 0.000 1.186 41 A CA 1.680 53.302 52.037 -0.692 0.000 0.620 41 A CB -0.972 17.851 19.000 -0.295 0.000 0.822 41 A HN 0.690 nan 8.150 nan 0.000 0.443 42 A N -0.249 122.431 122.820 -0.233 0.000 1.883 42 A HA -0.176 4.143 4.320 -0.000 0.000 0.217 42 A C 1.905 179.400 177.584 -0.148 0.000 1.186 42 A CA 2.039 53.984 52.037 -0.154 0.000 0.624 42 A CB -0.550 18.392 19.000 -0.097 0.000 0.822 42 A HN 0.538 nan 8.150 nan 0.000 0.444 43 E N -0.103 120.010 120.200 -0.145 0.000 2.106 43 E HA 0.057 4.407 4.350 -0.000 0.000 0.192 43 E C 2.226 178.752 176.600 -0.124 0.000 0.984 43 E CA 1.139 57.475 56.400 -0.106 0.000 0.806 43 E CB -0.385 29.273 29.700 -0.071 0.000 0.750 43 E HN 0.586 nan 8.360 nan 0.000 0.458 44 A N 1.436 124.128 122.820 -0.212 0.000 1.858 44 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 44 A C 1.850 179.346 177.584 -0.147 0.000 1.190 44 A CA 1.613 53.534 52.037 -0.193 0.000 0.617 44 A CB -0.548 18.226 19.000 -0.376 0.000 0.827 44 A HN 0.151 nan 8.150 nan 0.000 0.443 45 N N 0.578 119.160 118.700 -0.197 0.000 2.166 45 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 45 N C 1.838 177.303 175.510 -0.074 0.000 1.019 45 N CA 1.565 54.546 53.050 -0.116 0.000 0.856 45 N CB -0.581 37.835 38.487 -0.119 0.000 0.993 45 N HN 0.490 nan 8.380 nan 0.000 0.426 46 A N 0.974 123.747 122.820 -0.078 0.000 1.930 46 A HA -0.062 4.257 4.320 -0.000 0.000 0.217 46 A C 2.238 179.793 177.584 -0.047 0.000 1.175 46 A CA 0.839 52.843 52.037 -0.055 0.000 0.627 46 A CB -0.586 18.382 19.000 -0.052 0.000 0.815 46 A HN 0.235 nan 8.150 nan 0.000 0.443 47 L N -0.395 120.798 121.223 -0.050 0.000 2.056 47 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 47 L C 2.522 179.364 176.870 -0.046 0.000 1.078 47 L CA 2.517 57.331 54.840 -0.045 0.000 0.749 47 L CB -0.787 41.252 42.059 -0.032 0.000 0.901 47 L HN 0.311 nan 8.230 nan 0.000 0.433 48 S N -0.692 114.992 115.700 -0.027 0.000 2.370 48 S HA -0.203 4.267 4.470 -0.000 0.000 0.226 48 S C 2.172 176.765 174.600 -0.011 0.000 1.033 48 S CA 1.319 59.517 58.200 -0.004 0.000 1.011 48 S CB -0.520 62.688 63.200 0.012 0.000 0.852 48 S HN 0.687 nan 8.310 nan 0.000 0.457 49 A N 0.398 123.207 122.820 -0.019 0.000 1.883 49 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 49 A C 2.393 179.965 177.584 -0.020 0.000 1.186 49 A CA 2.392 54.421 52.037 -0.012 0.000 0.624 49 A CB -1.615 17.375 19.000 -0.017 0.000 0.822 49 A HN 0.577 nan 8.150 nan 0.000 0.444 50 T N 0.471 115.000 114.554 -0.040 0.000 2.746 50 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 50 T C 1.800 176.446 174.700 -0.090 0.000 1.039 50 T CA 1.582 63.650 62.100 -0.053 0.000 1.142 50 T CB -0.391 68.441 68.868 -0.060 0.000 0.866 50 T HN 0.394 nan 8.240 nan 0.000 0.444 51 L N 0.932 122.061 121.223 -0.157 0.000 2.072 51 L HA -0.034 4.306 4.340 -0.000 0.000 0.205 51 L C 2.569 179.402 176.870 -0.061 0.000 1.079 51 L CA 0.891 55.532 54.840 -0.333 0.000 0.752 51 L CB -0.601 41.113 42.059 -0.576 0.000 0.906 51 L HN 0.188 nan 8.230 nan 0.000 0.436 52 N N 0.507 119.219 118.700 0.020 0.000 2.244 52 N HA -0.120 4.620 4.740 -0.000 0.000 0.183 52 N C 1.865 177.419 175.510 0.073 0.000 1.016 52 N CA 1.422 54.527 53.050 0.091 0.000 0.866 52 N CB -0.059 38.482 38.487 0.090 0.000 0.980 52 N HN 0.318 nan 8.380 nan 0.000 0.430 53 A N 1.124 123.967 122.820 0.038 0.000 1.930 53 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 53 A C 2.297 179.910 177.584 0.048 0.000 1.175 53 A CA 0.864 52.922 52.037 0.035 0.000 0.627 53 A CB -0.265 18.744 19.000 0.016 0.000 0.815 53 A HN 0.165 nan 8.150 nan 0.000 0.443 54 R N -1.610 118.924 120.500 0.058 0.000 2.090 54 R HA 0.085 4.425 4.340 -0.000 0.000 0.228 54 R C 0.651 177.022 176.300 0.119 0.000 1.110 54 R CA 1.012 57.167 56.100 0.091 0.000 0.973 54 R CB 0.056 30.434 30.300 0.131 0.000 0.869 54 R HN 0.338 nan 8.270 nan 0.000 0.440 55 R N 0.156 120.750 120.500 0.157 0.000 2.531 55 R HA 0.268 4.608 4.340 -0.000 0.000 0.293 55 R C -2.800 173.588 176.300 0.147 0.000 1.124 55 R CA -1.995 54.186 56.100 0.136 0.000 0.945 55 R CB 1.960 32.337 30.300 0.130 0.000 1.195 55 R HN -0.129 nan 8.270 nan 0.000 0.433 56 P HA 0.007 nan 4.420 nan 0.000 0.266 56 P C -0.572 176.836 177.300 0.180 0.000 1.195 56 P CA 0.293 63.469 63.100 0.126 0.000 0.768 56 P CB 0.491 32.246 31.700 0.092 0.000 0.838 57 N N 1.137 119.976 118.700 0.231 0.000 2.735 57 N HA -0.191 4.549 4.740 -0.000 0.000 0.248 57 N C 0.197 176.024 175.510 0.529 0.000 1.083 57 N CA 1.216 54.495 53.050 0.382 0.000 0.703 57 N CB -1.524 37.181 38.487 0.363 0.000 1.005 57 N HN 0.351 nan 8.380 nan 0.000 0.550 58 S N -2.423 113.514 115.700 0.395 0.000 2.539 58 S HA 0.683 5.153 4.470 -0.000 0.000 0.221 58 S C 0.365 175.203 174.600 0.398 0.000 0.987 58 S CA 0.275 58.659 58.200 0.306 0.000 0.929 58 S CB 0.808 64.174 63.200 0.277 0.000 0.832 58 S HN 0.764 nan 8.310 nan 0.000 0.492 59 A N 1.304 124.421 122.820 0.496 0.000 2.574 59 A HA 0.798 5.118 4.320 -0.000 0.000 0.297 59 A C -0.876 176.876 177.584 0.280 0.000 1.062 59 A CA -0.978 51.308 52.037 0.414 0.000 0.686 59 A CB 1.059 20.179 19.000 0.200 0.000 1.285 59 A HN 0.919 nan 8.150 nan 0.000 0.403 60 I N -1.411 119.284 120.570 0.209 0.000 3.191 60 I HA 0.944 5.114 4.170 -0.000 0.000 0.313 60 I C -0.466 175.687 176.117 0.059 0.000 1.193 60 I CA -0.720 60.560 61.300 -0.033 0.000 0.968 60 I CB 2.500 40.257 38.000 -0.404 0.000 1.262 60 I HN 0.749 nan 8.210 nan 0.000 0.456 61 T N 0.970 115.552 114.554 0.047 0.000 2.893 61 T HA 0.796 5.145 4.350 -0.000 0.000 0.293 61 T C -0.647 174.140 174.700 0.144 0.000 1.027 61 T CA -0.643 61.551 62.100 0.156 0.000 0.988 61 T CB 1.653 70.642 68.868 0.202 0.000 1.043 61 T HN 1.107 nan 8.240 nan 0.000 0.461 62 V N 0.261 120.248 119.914 0.122 0.000 2.709 62 V HA 0.677 4.797 4.120 -0.000 0.000 0.308 62 V C -0.610 175.287 176.094 -0.329 0.000 1.062 62 V CA -0.975 61.316 62.300 -0.015 0.000 0.901 62 V CB 1.781 33.628 31.823 0.040 0.000 1.003 62 V HN 1.038 nan 8.190 nan 0.000 0.425 63 Q N 2.230 121.758 119.800 -0.454 0.000 2.241 63 Q HA 0.826 5.166 4.340 -0.000 0.000 0.254 63 Q C -0.612 175.262 176.000 -0.211 0.000 0.917 63 Q CA -0.049 55.306 55.803 -0.746 0.000 0.919 63 Q CB 1.810 30.198 28.738 -0.583 0.000 1.237 63 Q HN 1.407 nan 8.270 nan 0.000 0.434 64 A N 3.426 126.202 122.820 -0.073 0.000 2.565 64 A HA 0.269 4.589 4.320 -0.000 0.000 0.298 64 A C -1.628 176.060 177.584 0.174 0.000 1.062 64 A CA -0.766 51.345 52.037 0.123 0.000 0.723 64 A CB 1.263 20.349 19.000 0.144 0.000 1.282 64 A HN 0.670 nan 8.150 nan 0.000 0.400 65 D N 2.265 122.672 120.400 0.012 0.000 2.316 65 D HA 0.402 5.042 4.640 -0.000 0.000 0.245 65 D C 0.453 176.667 176.300 -0.142 0.000 1.171 65 D CA -0.146 53.651 54.000 -0.337 0.000 0.856 65 D CB 0.805 41.501 40.800 -0.174 0.000 1.090 65 D HN 0.410 nan 8.370 nan 0.000 0.476 66 L N 2.471 123.607 121.223 -0.145 0.000 2.611 66 L HA 0.100 4.440 4.340 -0.000 0.000 0.229 66 L C 1.207 178.084 176.870 0.012 0.000 1.137 66 L CA -0.198 54.620 54.840 -0.036 0.000 0.901 66 L CB -0.113 41.922 42.059 -0.039 0.000 1.098 66 L HN 0.264 nan 8.230 nan 0.000 0.456 67 S N 0.691 116.381 115.700 -0.016 0.000 2.572 67 S HA -0.011 4.459 4.470 -0.000 0.000 0.279 67 S C 0.709 175.359 174.600 0.084 0.000 1.341 67 S CA -0.438 57.791 58.200 0.050 0.000 1.043 67 S CB 0.533 63.761 63.200 0.046 0.000 0.887 67 S HN 0.313 nan 8.310 nan 0.000 0.516 68 N N 3.025 121.795 118.700 0.117 0.000 3.193 68 N HA 0.163 4.903 4.740 -0.000 0.000 0.312 68 N C -0.537 175.034 175.510 0.103 0.000 1.261 68 N CA -0.119 53.011 53.050 0.133 0.000 1.208 68 N CB -0.781 37.792 38.487 0.144 0.000 1.471 68 N HN 0.496 nan 8.380 nan 0.000 0.548 69 V N -2.072 117.893 119.914 0.084 0.000 3.078 69 V HA 0.910 5.029 4.120 -0.000 0.000 0.311 69 V C -0.045 176.080 176.094 0.053 0.000 1.138 69 V CA -1.496 60.844 62.300 0.066 0.000 1.007 69 V CB 1.166 33.027 31.823 0.063 0.000 1.045 69 V HN 0.198 nan 8.190 nan 0.000 0.432 70 A N 1.887 124.733 122.820 0.043 0.000 2.354 70 A HA 0.827 5.146 4.320 -0.000 0.000 0.269 70 A C 0.467 178.070 177.584 0.032 0.000 1.109 70 A CA 0.281 52.337 52.037 0.031 0.000 0.800 70 A CB 0.270 19.285 19.000 0.025 0.000 1.045 70 A HN 1.618 nan 8.150 nan 0.000 0.489 71 T N -0.713 113.856 114.554 0.026 0.000 2.930 71 T HA 0.757 5.107 4.350 -0.000 0.000 0.290 71 T C -0.005 174.707 174.700 0.021 0.000 1.052 71 T CA -0.126 61.992 62.100 0.029 0.000 1.017 71 T CB 1.578 70.466 68.868 0.033 0.000 1.137 71 T HN 1.386 nan 8.240 nan 0.000 0.511 72 A N 1.820 124.654 122.820 0.023 0.000 2.354 72 A HA 0.686 5.006 4.320 -0.000 0.000 0.269 72 A C -1.828 175.763 177.584 0.013 0.000 1.109 72 A CA -1.147 50.901 52.037 0.017 0.000 0.800 72 A CB -1.129 17.883 19.000 0.019 0.000 1.045 72 A HN 0.776 nan 8.150 nan 0.000 0.489 82 P HA 0.426 nan 4.420 nan 0.000 0.271 82 P C -0.412 176.888 177.300 -0.000 0.000 1.218 82 P CA -0.277 62.826 63.100 0.005 0.000 0.780 82 P CB 0.751 32.456 31.700 0.010 0.000 0.901 83 V N 2.444 122.357 119.914 -0.002 0.000 2.461 83 V HA 0.260 4.380 4.120 -0.000 0.000 0.275 83 V C 1.009 177.098 176.094 -0.008 0.000 1.047 83 V CA -0.414 61.878 62.300 -0.013 0.000 0.955 83 V CB 0.647 32.459 31.823 -0.017 0.000 0.988 83 V HN 0.785 nan 8.190 nan 0.000 0.471 84 T N 2.386 116.930 114.554 -0.017 0.000 2.849 84 T HA 0.325 4.675 4.350 -0.000 0.000 0.284 84 T C 0.993 175.679 174.700 -0.023 0.000 1.004 84 T CA -0.477 61.617 62.100 -0.009 0.000 1.021 84 T CB 1.165 70.028 68.868 -0.009 0.000 1.013 84 T HN 0.362 nan 8.240 nan 0.000 0.527 85 L N 1.203 122.432 121.223 0.010 0.000 2.042 85 L HA 0.061 4.401 4.340 -0.000 0.000 0.210 85 L C 2.078 178.928 176.870 -0.034 0.000 1.076 85 L CA 1.772 56.637 54.840 0.042 0.000 0.749 85 L CB -1.473 40.686 42.059 0.166 0.000 0.893 85 L HN 0.813 nan 8.230 nan 0.000 0.432 86 F N 0.246 119.927 119.950 -0.448 0.000 2.095 86 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 86 F C 2.324 177.941 175.800 -0.305 0.000 1.104 86 F CA 2.282 59.852 58.000 -0.718 0.000 1.232 86 F CB -1.103 37.257 39.000 -1.067 0.000 0.987 86 F HN 0.108 nan 8.300 nan 0.000 0.475 87 T N 1.235 115.550 114.554 -0.398 0.000 2.684 87 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 87 T C 2.113 176.645 174.700 -0.280 0.000 1.036 87 T CA 1.735 63.596 62.100 -0.397 0.000 1.148 87 T CB -0.275 68.476 68.868 -0.196 0.000 0.863 87 T HN 0.271 nan 8.240 nan 0.000 0.436 88 R N 0.140 120.542 120.500 -0.162 0.000 2.091 88 R HA -0.078 4.262 4.340 -0.000 0.000 0.238 88 R C 2.785 179.028 176.300 -0.095 0.000 1.136 88 R CA 1.446 57.490 56.100 -0.093 0.000 0.959 88 R CB -0.906 29.371 30.300 -0.038 0.000 0.856 88 R HN 0.409 nan 8.270 nan 0.000 0.437 89 C N 0.096 119.334 119.300 -0.104 0.000 2.432 89 C HA -0.054 4.405 4.460 -0.000 0.000 0.277 89 C C 2.980 177.905 174.990 -0.107 0.000 1.249 89 C CA 0.760 59.747 59.018 -0.052 0.000 1.725 89 C CB -1.015 26.777 27.740 0.086 0.000 2.028 89 C HN 0.590 nan 8.230 nan 0.000 0.477 90 A N 0.474 123.115 122.820 -0.299 0.000 1.940 90 A HA -0.229 4.090 4.320 -0.000 0.000 0.219 90 A C 1.994 179.491 177.584 -0.145 0.000 1.176 90 A CA 1.792 53.653 52.037 -0.294 0.000 0.631 90 A CB -0.615 18.039 19.000 -0.577 0.000 0.814 90 A HN 0.731 nan 8.150 nan 0.000 0.446 91 E N -0.305 119.811 120.200 -0.141 0.000 2.153 91 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 91 E C 1.896 178.493 176.600 -0.006 0.000 0.988 91 E CA 0.843 57.203 56.400 -0.067 0.000 0.811 91 E CB -0.225 29.433 29.700 -0.068 0.000 0.746 91 E HN 0.632 nan 8.360 nan 0.000 0.466 92 L N 0.280 121.506 121.223 0.005 0.000 2.027 92 L HA -0.158 4.182 4.340 -0.000 0.000 0.206 92 L C 2.447 179.382 176.870 0.108 0.000 1.074 92 L CA 0.859 55.731 54.840 0.054 0.000 0.745 92 L CB -0.405 41.678 42.059 0.041 0.000 0.898 92 L HN 0.081 nan 8.230 nan 0.000 0.433 93 V N 0.128 120.114 119.914 0.121 0.000 2.358 93 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 93 V C 2.752 179.007 176.094 0.268 0.000 1.047 93 V CA 1.654 64.084 62.300 0.216 0.000 1.035 93 V CB -0.818 31.136 31.823 0.219 0.000 0.658 93 V HN 0.459 nan 8.190 nan 0.000 0.452 94 A N 0.171 123.084 122.820 0.155 0.000 1.933 94 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 94 A C 2.434 180.118 177.584 0.167 0.000 1.175 94 A CA 1.963 54.090 52.037 0.150 0.000 0.628 94 A CB -0.755 18.269 19.000 0.039 0.000 0.814 94 A HN 0.576 nan 8.150 nan 0.000 0.444 95 A N -1.058 121.831 122.820 0.114 0.000 1.978 95 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 95 A C 2.262 179.905 177.584 0.099 0.000 1.170 95 A CA 1.775 53.858 52.037 0.077 0.000 0.636 95 A CB -1.207 17.818 19.000 0.041 0.000 0.810 95 A HN 0.611 nan 8.150 nan 0.000 0.448 96 C N -2.554 116.852 119.300 0.175 0.000 2.466 96 C HA -0.017 4.443 4.460 -0.000 0.000 0.278 96 C C 2.459 177.539 174.990 0.151 0.000 1.288 96 C CA 0.798 59.944 59.018 0.213 0.000 1.722 96 C CB -1.539 26.318 27.740 0.195 0.000 2.017 96 C HN 0.717 nan 8.230 nan 0.000 0.488 97 Y N 0.920 121.304 120.300 0.139 0.000 2.220 97 Y HA -0.147 4.403 4.550 -0.000 0.000 0.291 97 Y C 2.836 178.784 175.900 0.080 0.000 1.129 97 Y CA 1.897 60.063 58.100 0.109 0.000 1.161 97 Y CB -0.951 37.547 38.460 0.063 0.000 0.997 97 Y HN 0.219 nan 8.280 nan 0.000 0.522 98 T N -1.491 113.182 114.554 0.198 0.000 2.684 98 T HA -0.262 4.088 4.350 -0.000 0.000 0.267 98 T C 1.561 176.280 174.700 0.031 0.000 1.036 98 T CA 2.093 64.251 62.100 0.097 0.000 1.148 98 T CB -0.424 68.484 68.868 0.068 0.000 0.863 98 T HN 0.447 nan 8.240 nan 0.000 0.436 99 H N -1.349 117.650 119.070 -0.119 0.000 2.372 99 H HA 0.029 4.585 4.556 -0.000 0.000 0.301 99 H C 1.364 176.513 175.328 -0.298 0.000 1.065 99 H CA 1.323 57.171 56.048 -0.333 0.000 1.364 99 H CB 0.164 29.513 29.762 -0.687 0.000 1.406 99 H HN 0.337 nan 8.280 nan 0.000 0.521 100 W N -1.043 120.287 121.300 0.051 0.000 2.725 100 W HA 0.385 5.045 4.660 -0.000 0.000 0.336 100 W C 1.032 177.517 176.519 -0.057 0.000 1.012 100 W CA 0.762 58.095 57.345 -0.019 0.000 1.566 100 W CB 0.261 29.740 29.460 0.031 0.000 1.068 100 W HN 0.442 nan 8.180 nan 0.000 0.546 101 G N 2.414 111.305 108.800 0.152 0.000 2.143 101 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.248 101 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.248 101 G C 0.198 175.078 174.900 -0.034 0.000 0.991 101 G CA 0.569 45.735 45.100 0.111 0.000 0.689 101 G HN 0.353 nan 8.290 nan 0.000 0.522 102 R N -2.624 117.677 120.500 -0.332 0.000 2.728 102 R HA 0.672 5.012 4.340 -0.000 0.000 0.274 102 R C -1.523 174.335 176.300 -0.738 0.000 1.032 102 R CA -0.494 55.227 56.100 -0.631 0.000 0.866 102 R CB 0.819 30.999 30.300 -0.200 0.000 1.263 102 R HN 0.713 nan 8.270 nan 0.000 0.475 103 C N 1.868 120.818 119.300 -0.583 0.000 3.027 103 C HA 0.349 4.808 4.460 -0.000 0.000 0.350 103 C C -0.069 174.955 174.990 0.057 0.000 1.042 103 C CA -0.434 58.469 59.018 -0.193 0.000 1.350 103 C CB 0.551 28.208 27.740 -0.138 0.000 1.809 103 C HN 0.939 nan 8.230 nan 0.000 0.513 104 D N 1.810 122.323 120.400 0.187 0.000 2.277 104 D HA 0.112 4.752 4.640 -0.000 0.000 0.209 104 D C 0.439 177.076 176.300 0.561 0.000 0.970 104 D CA 1.037 55.209 54.000 0.286 0.000 0.874 104 D CB 0.799 41.641 40.800 0.071 0.000 0.982 104 D HN 0.379 nan 8.370 nan 0.000 0.504 105 V N 1.439 121.631 119.914 0.463 0.000 2.789 105 V HA 0.369 4.489 4.120 -0.000 0.000 0.311 105 V C -1.099 175.134 176.094 0.232 0.000 1.073 105 V CA -0.903 61.560 62.300 0.271 0.000 0.921 105 V CB 2.941 34.785 31.823 0.035 0.000 1.009 105 V HN -0.042 nan 8.190 nan 0.000 0.426 106 L N 5.659 126.882 121.223 -0.001 0.000 2.406 106 L HA 0.760 5.100 4.340 -0.000 0.000 0.272 106 L C -1.013 175.805 176.870 -0.086 0.000 0.980 106 L CA -0.160 54.655 54.840 -0.042 0.000 0.831 106 L CB 2.009 43.936 42.059 -0.220 0.000 1.253 106 L HN 0.404 nan 8.230 nan 0.000 0.406 107 V N 5.097 124.991 119.914 -0.032 0.000 2.326 107 V HA 0.452 4.572 4.120 -0.000 0.000 0.281 107 V C -0.147 175.938 176.094 -0.015 0.000 1.015 107 V CA -0.689 61.590 62.300 -0.035 0.000 0.823 107 V CB 1.154 32.961 31.823 -0.027 0.000 1.009 107 V HN 0.717 nan 8.190 nan 0.000 0.436 108 N N 3.996 122.679 118.700 -0.028 0.000 2.508 108 N HA 0.106 4.846 4.740 -0.000 0.000 0.253 108 N C 0.702 176.213 175.510 0.002 0.000 1.145 108 N CA 0.163 53.204 53.050 -0.015 0.000 0.973 108 N CB 0.873 39.344 38.487 -0.025 0.000 1.305 108 N HN 0.792 nan 8.380 nan 0.000 0.506 109 N N 1.248 119.963 118.700 0.025 0.000 2.460 109 N HA 0.071 4.811 4.740 -0.000 0.000 0.193 109 N C 0.169 175.719 175.510 0.067 0.000 1.080 109 N CA -0.216 52.858 53.050 0.040 0.000 0.869 109 N CB 0.320 38.835 38.487 0.047 0.000 1.201 109 N HN 0.377 nan 8.380 nan 0.000 0.457 110 A N 0.420 123.295 122.820 0.091 0.000 2.565 110 A HA 0.394 4.714 4.320 -0.000 0.000 0.237 110 A C 0.047 177.697 177.584 0.109 0.000 1.053 110 A CA 0.535 52.651 52.037 0.133 0.000 0.755 110 A CB -0.143 18.962 19.000 0.174 0.000 0.980 110 A HN 0.324 nan 8.150 nan 0.000 0.506 111 S N 1.393 117.174 115.700 0.135 0.000 2.584 111 S HA 0.533 5.003 4.470 -0.000 0.000 0.280 111 S C -0.498 174.214 174.600 0.188 0.000 1.162 111 S CA -0.047 58.239 58.200 0.144 0.000 0.951 111 S CB 0.708 63.991 63.200 0.139 0.000 1.108 111 S HN 1.783 nan 8.310 nan 0.000 0.464 112 S N 3.479 119.289 115.700 0.183 0.000 2.554 112 S HA 0.829 5.298 4.470 -0.000 0.000 0.278 112 S C -0.795 173.911 174.600 0.177 0.000 1.242 112 S CA -0.609 57.706 58.200 0.192 0.000 1.051 112 S CB 0.994 64.303 63.200 0.182 0.000 0.986 112 S HN 1.044 nan 8.310 nan 0.000 0.502 113 F N 3.504 123.414 119.950 -0.067 0.000 2.787 113 F HA 0.595 5.122 4.527 -0.000 0.000 0.340 113 F C -1.734 174.049 175.800 -0.028 0.000 1.232 113 F CA -0.736 57.157 58.000 -0.178 0.000 1.051 113 F CB 0.815 39.700 39.000 -0.193 0.000 1.330 113 F HN 0.824 nan 8.300 nan 0.000 0.522 114 Y N 3.214 123.288 120.300 -0.378 0.000 2.741 114 Y HA 0.764 5.314 4.550 -0.000 0.000 0.339 114 Y C -3.298 172.130 175.900 -0.785 0.000 1.226 114 Y CA -3.255 54.554 58.100 -0.486 0.000 1.072 114 Y CB 0.242 38.565 38.460 -0.228 0.000 1.331 114 Y HN 0.253 nan 8.280 nan 0.000 0.453 115 P HA 0.260 nan 4.420 nan 0.000 0.271 115 P C -0.365 176.743 177.300 -0.321 0.000 1.218 115 P CA -0.056 62.518 63.100 -0.876 0.000 0.780 115 P CB 0.745 32.070 31.700 -0.626 0.000 0.901 116 T N -0.832 113.554 114.554 -0.280 0.000 3.428 116 T HA 0.385 4.735 4.350 -0.000 0.000 0.301 116 T C -2.827 171.825 174.700 -0.079 0.000 1.323 116 T CA -2.237 59.802 62.100 -0.102 0.000 1.647 116 T CB -0.248 68.592 68.868 -0.047 0.000 0.871 116 T HN 0.071 nan 8.240 nan 0.000 0.627 117 P HA 0.240 nan 4.420 nan 0.000 0.268 117 P C 0.908 178.199 177.300 -0.014 0.000 1.204 117 P CA -0.481 62.592 63.100 -0.044 0.000 0.768 117 P CB 0.930 32.604 31.700 -0.044 0.000 0.842 118 L N 1.938 123.161 121.223 0.001 0.000 2.095 118 L HA 0.013 4.353 4.340 -0.000 0.000 0.204 118 L C 0.929 177.803 176.870 0.006 0.000 1.080 118 L CA 1.054 55.900 54.840 0.009 0.000 0.759 118 L CB -0.215 41.854 42.059 0.017 0.000 0.914 118 L HN 0.304 nan 8.230 nan 0.000 0.439 119 L N 0.845 122.072 121.223 0.005 0.000 2.277 119 L HA 0.287 4.627 4.340 -0.000 0.000 0.284 119 L C 0.296 177.166 176.870 -0.001 0.000 1.028 119 L CA -0.718 54.124 54.840 0.004 0.000 0.835 119 L CB 1.111 43.175 42.059 0.008 0.000 1.215 119 L HN 0.193 nan 8.230 nan 0.000 0.425 134 E N 0.703 120.914 120.200 0.017 0.000 2.474 134 E HA 0.358 4.708 4.350 -0.000 0.000 0.195 134 E C 0.893 177.511 176.600 0.029 0.000 1.039 134 E CA 0.664 57.079 56.400 0.024 0.000 0.881 134 E CB 0.306 30.019 29.700 0.022 0.000 0.970 134 E HN 0.509 nan 8.360 nan 0.000 0.486 135 A N 1.141 123.974 122.820 0.023 0.000 2.014 135 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 135 A C 2.077 179.689 177.584 0.046 0.000 1.163 135 A CA 1.194 53.244 52.037 0.022 0.000 0.652 135 A CB -0.514 18.486 19.000 0.001 0.000 0.808 135 A HN 0.301 nan 8.150 nan 0.000 0.449 136 M N -1.146 118.482 119.600 0.046 0.000 2.288 136 M HA -0.020 4.460 4.480 -0.000 0.000 0.266 136 M C 1.998 178.344 176.300 0.077 0.000 1.072 136 M CA 1.422 56.759 55.300 0.062 0.000 1.132 136 M CB -0.376 32.252 32.600 0.047 0.000 1.386 136 M HN 0.473 nan 8.290 nan 0.000 0.432 137 E N 0.972 121.210 120.200 0.063 0.000 2.028 137 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 137 E C 2.040 178.693 176.600 0.087 0.000 0.988 137 E CA 2.052 58.492 56.400 0.067 0.000 0.799 137 E CB 0.098 29.827 29.700 0.049 0.000 0.755 137 E HN 0.593 nan 8.360 nan 0.000 0.447 138 T N -1.195 113.410 114.554 0.086 0.000 2.867 138 T HA 0.029 4.379 4.350 -0.000 0.000 0.268 138 T C 1.985 176.779 174.700 0.156 0.000 1.057 138 T CA 0.996 63.159 62.100 0.106 0.000 1.136 138 T CB -0.198 68.721 68.868 0.085 0.000 0.874 138 T HN 0.184 nan 8.240 nan 0.000 0.466 139 A N 1.772 124.696 122.820 0.174 0.000 1.877 139 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 139 A C 2.633 180.327 177.584 0.183 0.000 1.186 139 A CA 2.093 54.283 52.037 0.256 0.000 0.620 139 A CB -1.517 17.638 19.000 0.258 0.000 0.822 139 A HN 0.517 nan 8.150 nan 0.000 0.443 140 T N 0.225 114.882 114.554 0.171 0.000 2.708 140 T HA -0.040 4.310 4.350 -0.000 0.000 0.266 140 T C 2.209 177.064 174.700 0.257 0.000 1.037 140 T CA 1.748 63.987 62.100 0.231 0.000 1.146 140 T CB -0.430 68.552 68.868 0.190 0.000 0.865 140 T HN 0.588 nan 8.240 nan 0.000 0.435 141 A N 1.186 124.115 122.820 0.181 0.000 1.930 141 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 141 A C 2.107 179.790 177.584 0.165 0.000 1.175 141 A CA 1.884 54.020 52.037 0.164 0.000 0.627 141 A CB -0.615 18.456 19.000 0.119 0.000 0.815 141 A HN 0.491 nan 8.150 nan 0.000 0.443 142 D N -0.061 120.436 120.400 0.162 0.000 2.091 142 D HA -0.077 4.563 4.640 -0.000 0.000 0.199 142 D C 1.868 178.233 176.300 0.109 0.000 0.980 142 D CA 1.228 55.321 54.000 0.155 0.000 0.831 142 D CB -0.247 40.692 40.800 0.232 0.000 0.987 142 D HN 0.364 nan 8.370 nan 0.000 0.460 143 L N -0.757 120.495 121.223 0.048 0.000 2.056 143 L HA -0.100 4.239 4.340 -0.000 0.000 0.207 143 L C 2.377 179.188 176.870 -0.098 0.000 1.078 143 L CA 0.746 55.535 54.840 -0.086 0.000 0.749 143 L CB -0.422 41.501 42.059 -0.227 0.000 0.901 143 L HN 0.045 nan 8.230 nan 0.000 0.433 144 F N 0.162 120.120 119.950 0.012 0.000 2.206 144 F HA -0.039 4.488 4.527 -0.000 0.000 0.298 144 F C 2.376 178.179 175.800 0.006 0.000 1.090 144 F CA 1.171 59.168 58.000 -0.004 0.000 1.323 144 F CB -0.977 38.018 39.000 -0.008 0.000 1.028 144 F HN -0.021 nan 8.300 nan 0.000 0.492 145 G N -0.510 108.419 108.800 0.214 0.000 2.453 145 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.215 145 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.215 145 G C 1.850 176.814 174.900 0.108 0.000 1.201 145 G CA 1.259 46.452 45.100 0.154 0.000 0.784 145 G HN 0.426 nan 8.290 nan 0.000 0.545 146 S N 1.063 116.812 115.700 0.083 0.000 2.356 146 S HA -0.133 4.337 4.470 -0.000 0.000 0.223 146 S C 2.033 176.662 174.600 0.048 0.000 1.032 146 S CA 1.561 59.799 58.200 0.063 0.000 1.005 146 S CB -0.501 62.747 63.200 0.081 0.000 0.867 146 S HN 0.385 nan 8.310 nan 0.000 0.449 147 N N 1.581 120.298 118.700 0.028 0.000 2.416 147 N HA 0.236 4.976 4.740 -0.000 0.000 0.177 147 N C 1.407 176.912 175.510 -0.007 0.000 1.036 147 N CA 1.151 54.191 53.050 -0.016 0.000 0.901 147 N CB 0.061 38.486 38.487 -0.104 0.000 0.976 147 N HN 0.672 nan 8.380 nan 0.000 0.444 148 A N 0.057 122.906 122.820 0.049 0.000 1.773 148 A HA 0.199 4.519 4.320 -0.000 0.000 0.210 148 A C 1.666 179.282 177.584 0.052 0.000 1.775 148 A CA -0.144 51.932 52.037 0.065 0.000 1.157 148 A CB 0.074 19.157 19.000 0.137 0.000 1.119 148 A HN -0.048 nan 8.150 nan 0.000 0.501 149 I N 1.368 121.977 120.570 0.065 0.000 2.252 149 I HA -0.127 4.043 4.170 -0.000 0.000 0.245 149 I C 2.865 179.002 176.117 0.033 0.000 1.102 149 I CA 1.724 63.010 61.300 -0.022 0.000 1.385 149 I CB -1.766 36.252 38.000 0.031 0.000 1.064 149 I HN 0.347 nan 8.210 nan 0.000 0.414 150 A N 1.780 124.677 122.820 0.129 0.000 1.877 150 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 150 A C 0.286 177.940 177.584 0.117 0.000 1.186 150 A CA 1.680 53.821 52.037 0.174 0.000 0.620 150 A CB -2.051 17.010 19.000 0.102 0.000 0.822 150 A HN 0.276 nan 8.150 nan 0.000 0.443 151 P HA -0.208 nan 4.420 nan 0.000 0.216 151 P C 1.460 178.775 177.300 0.026 0.000 1.150 151 P CA 1.444 64.562 63.100 0.030 0.000 0.843 151 P CB -0.198 31.512 31.700 0.017 0.000 0.787 152 Y N -0.565 119.671 120.300 -0.108 0.000 2.114 152 Y HA -0.230 4.320 4.550 -0.000 0.000 0.284 152 Y C 1.998 177.848 175.900 -0.083 0.000 1.143 152 Y CA 1.631 59.621 58.100 -0.182 0.000 1.135 152 Y CB -1.106 37.129 38.460 -0.375 0.000 0.980 152 Y HN -0.188 nan 8.280 nan 0.000 0.499 153 F N -0.075 119.863 119.950 -0.018 0.000 2.186 153 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 153 F C 2.285 178.110 175.800 0.042 0.000 1.090 153 F CA 1.140 59.160 58.000 0.032 0.000 1.307 153 F CB -1.112 38.073 39.000 0.308 0.000 1.019 153 F HN 0.091 nan 8.300 nan 0.000 0.489 154 L N -0.510 120.829 121.223 0.194 0.000 2.017 154 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 154 L C 2.440 179.379 176.870 0.114 0.000 1.073 154 L CA 1.247 56.166 54.840 0.132 0.000 0.745 154 L CB -0.599 41.506 42.059 0.077 0.000 0.894 154 L HN 0.088 nan 8.230 nan 0.000 0.432 155 I N -0.277 120.298 120.570 0.008 0.000 2.226 155 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 155 I C 2.671 178.810 176.117 0.036 0.000 1.100 155 I CA 1.349 62.632 61.300 -0.029 0.000 1.374 155 I CB -0.284 37.653 38.000 -0.105 0.000 1.057 155 I HN 0.277 nan 8.210 nan 0.000 0.413 156 K N 1.301 121.667 120.400 -0.056 0.000 2.002 156 K HA -0.192 4.127 4.320 -0.000 0.000 0.209 156 K C 2.234 178.933 176.600 0.165 0.000 1.048 156 K CA 1.594 57.878 56.287 -0.006 0.000 0.930 156 K CB -0.139 32.294 32.500 -0.112 0.000 0.714 156 K HN 0.264 nan 8.250 nan 0.000 0.438 157 A N 0.740 123.688 122.820 0.214 0.000 1.908 157 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 157 A C 2.036 179.752 177.584 0.219 0.000 1.181 157 A CA 1.522 53.669 52.037 0.183 0.000 0.627 157 A CB -0.902 18.157 19.000 0.099 0.000 0.818 157 A HN 0.536 nan 8.150 nan 0.000 0.445 158 F N 1.035 121.039 119.950 0.089 0.000 2.095 158 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 158 F C 2.517 178.343 175.800 0.043 0.000 1.104 158 F CA 1.399 59.460 58.000 0.102 0.000 1.232 158 F CB -0.496 38.557 39.000 0.088 0.000 0.987 158 F HN 0.244 nan 8.300 nan 0.000 0.475 159 A N -0.556 122.475 122.820 0.352 0.000 1.933 159 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 159 A C 2.380 179.990 177.584 0.042 0.000 1.175 159 A CA 1.720 53.856 52.037 0.166 0.000 0.628 159 A CB -1.477 17.603 19.000 0.133 0.000 0.814 159 A HN 0.696 nan 8.150 nan 0.000 0.444 160 H N -0.215 118.852 119.070 -0.005 0.000 2.352 160 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 160 H C 1.989 177.245 175.328 -0.120 0.000 1.097 160 H CA 1.701 57.725 56.048 -0.040 0.000 1.311 160 H CB 0.029 29.791 29.762 -0.000 0.000 1.377 160 H HN 0.253 nan 8.280 nan 0.000 0.504 161 R N 0.352 120.753 120.500 -0.165 0.000 2.115 161 R HA -0.051 4.289 4.340 -0.000 0.000 0.230 161 R C 2.584 178.697 176.300 -0.312 0.000 1.111 161 R CA 0.746 56.620 56.100 -0.376 0.000 0.976 161 R CB -0.853 29.078 30.300 -0.616 0.000 0.870 161 R HN 0.264 nan 8.270 nan 0.000 0.445 162 V N 1.154 120.896 119.914 -0.287 0.000 2.379 162 V HA -0.139 3.981 4.120 -0.000 0.000 0.245 162 V C 2.506 178.476 176.094 -0.206 0.000 1.044 162 V CA 1.712 63.828 62.300 -0.306 0.000 1.036 162 V CB -0.835 30.644 31.823 -0.573 0.000 0.664 162 V HN 0.276 nan 8.190 nan 0.000 0.453 163 A N 0.618 123.319 122.820 -0.197 0.000 1.933 163 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 163 A C 2.300 179.775 177.584 -0.182 0.000 1.175 163 A CA 1.854 53.795 52.037 -0.160 0.000 0.628 163 A CB -1.025 17.894 19.000 -0.135 0.000 0.814 163 A HN 0.553 nan 8.150 nan 0.000 0.444 164 G N -1.362 107.275 108.800 -0.270 0.000 2.650 164 G HA2 0.198 4.158 3.960 -0.000 0.000 0.214 164 G HA3 0.198 4.158 3.960 -0.000 0.000 0.214 164 G C 0.566 175.376 174.900 -0.150 0.000 1.136 164 G CA 0.888 45.838 45.100 -0.249 0.000 0.789 164 G HN 0.393 nan 8.290 nan 0.000 0.536 165 T N 2.842 117.331 114.554 -0.109 0.000 2.780 165 T HA 0.407 4.757 4.350 -0.000 0.000 0.294 165 T C -2.485 172.202 174.700 -0.021 0.000 0.949 165 T CA -1.010 61.078 62.100 -0.021 0.000 1.074 165 T CB 1.877 70.782 68.868 0.063 0.000 0.910 165 T HN -0.100 nan 8.240 nan 0.000 0.501 166 P HA 0.129 nan 4.420 nan 0.000 0.264 166 P C 0.652 177.937 177.300 -0.025 0.000 1.193 166 P CA -0.112 62.936 63.100 -0.088 0.000 0.763 166 P CB 0.394 31.957 31.700 -0.229 0.000 0.810 167 A N 5.673 128.486 122.820 -0.012 0.000 1.940 167 A HA -0.302 4.017 4.320 -0.000 0.000 0.221 167 A C 1.852 179.474 177.584 0.064 0.000 1.190 167 A CA 2.358 54.414 52.037 0.031 0.000 0.647 167 A CB -1.131 17.880 19.000 0.018 0.000 0.821 167 A HN 0.702 nan 8.150 nan 0.000 0.457 168 K N -2.128 118.297 120.400 0.043 0.000 2.283 168 K HA -0.174 4.146 4.320 -0.000 0.000 0.202 168 K C 1.248 178.003 176.600 0.259 0.000 1.048 168 K CA 1.648 58.001 56.287 0.110 0.000 0.948 168 K CB -0.353 32.197 32.500 0.083 0.000 0.742 168 K HN 0.536 nan 8.250 nan 0.000 0.458 169 H N 0.587 119.677 119.070 0.034 0.000 2.575 169 H HA 0.259 4.815 4.556 -0.000 0.000 0.267 169 H C 0.126 175.493 175.328 0.065 0.000 0.966 169 H CA -0.301 55.771 56.048 0.040 0.000 1.165 169 H CB 0.221 30.007 29.762 0.041 0.000 1.433 169 H HN 0.088 nan 8.280 nan 0.000 0.544 170 R N 0.228 120.854 120.500 0.210 0.000 2.694 170 R HA 0.284 4.624 4.340 -0.000 0.000 0.268 170 R C 0.894 177.272 176.300 0.130 0.000 1.061 170 R CA 0.198 56.443 56.100 0.242 0.000 1.133 170 R CB 0.482 30.950 30.300 0.281 0.000 1.020 170 R HN 0.236 nan 8.270 nan 0.000 0.475 171 G N -0.570 108.239 108.800 0.016 0.000 2.634 171 G HA2 0.091 4.051 3.960 -0.000 0.000 0.255 171 G HA3 0.091 4.051 3.960 -0.000 0.000 0.255 171 G C 0.638 175.383 174.900 -0.259 0.000 1.205 171 G CA -0.375 44.544 45.100 -0.302 0.000 0.884 171 G HN 0.681 nan 8.290 nan 0.000 0.549 172 T N -2.637 111.784 114.554 -0.221 0.000 3.105 172 T HA 0.185 4.535 4.350 -0.000 0.000 0.253 172 T C 0.616 175.251 174.700 -0.108 0.000 1.047 172 T CA -0.199 61.838 62.100 -0.105 0.000 0.944 172 T CB 0.105 68.934 68.868 -0.065 0.000 1.016 172 T HN 0.385 nan 8.240 nan 0.000 0.544 173 N N 0.612 119.180 118.700 -0.221 0.000 2.700 173 N HA 0.206 4.945 4.740 -0.000 0.000 0.242 173 N C -1.887 173.581 175.510 -0.070 0.000 1.541 173 N CA -0.604 52.387 53.050 -0.098 0.000 0.764 173 N CB -0.004 38.444 38.487 -0.064 0.000 1.319 173 N HN 0.230 nan 8.380 nan 0.000 0.518 174 Y N 0.477 120.854 120.300 0.128 0.000 2.402 174 Y HA 0.400 4.950 4.550 -0.000 0.000 0.333 174 Y C 0.891 176.879 175.900 0.146 0.000 1.076 174 Y CA 0.019 58.254 58.100 0.224 0.000 1.299 174 Y CB 1.194 39.830 38.460 0.294 0.000 1.197 174 Y HN 0.194 nan 8.280 nan 0.000 0.517 175 S N 4.883 120.747 115.700 0.273 0.000 2.677 175 S HA 0.659 5.129 4.470 -0.000 0.000 0.283 175 S C -1.179 173.377 174.600 -0.074 0.000 1.159 175 S CA -0.607 57.633 58.200 0.068 0.000 1.001 175 S CB 0.211 63.430 63.200 0.033 0.000 1.032 175 S HN 0.549 nan 8.310 nan 0.000 0.487 176 I N 5.317 125.791 120.570 -0.159 0.000 2.378 176 I HA 0.517 4.687 4.170 -0.000 0.000 0.291 176 I C -0.695 175.342 176.117 -0.133 0.000 0.992 176 I CA -0.827 60.328 61.300 -0.240 0.000 1.154 176 I CB 1.607 39.392 38.000 -0.359 0.000 1.315 176 I HN 0.471 nan 8.210 nan 0.000 0.448 177 I N 5.528 126.032 120.570 -0.110 0.000 2.406 177 I HA 0.343 4.513 4.170 -0.000 0.000 0.290 177 I C -0.515 175.567 176.117 -0.059 0.000 0.999 177 I CA -0.638 60.621 61.300 -0.069 0.000 1.124 177 I CB 1.467 39.435 38.000 -0.053 0.000 1.289 177 I HN 0.512 nan 8.210 nan 0.000 0.441 178 N N 6.895 125.567 118.700 -0.046 0.000 2.419 178 N HA 0.378 5.118 4.740 -0.000 0.000 0.277 178 N C -0.380 175.114 175.510 -0.026 0.000 1.006 178 N CA -0.628 52.400 53.050 -0.037 0.000 0.923 178 N CB 1.903 40.368 38.487 -0.038 0.000 1.140 178 N HN 0.358 nan 8.380 nan 0.000 0.488 179 M N 2.850 122.438 119.600 -0.020 0.000 2.201 179 M HA 0.141 4.621 4.480 -0.000 0.000 0.345 179 M C 0.667 176.954 176.300 -0.023 0.000 1.352 179 M CA -0.465 54.827 55.300 -0.013 0.000 1.218 179 M CB -0.398 32.200 32.600 -0.002 0.000 1.512 179 M HN 0.309 nan 8.290 nan 0.000 0.447 180 V N 0.058 119.956 119.914 -0.026 0.000 4.175 180 V HA 0.667 4.787 4.120 -0.000 0.000 0.272 180 V C -0.130 175.946 176.094 -0.030 0.000 1.171 180 V CA -0.523 61.752 62.300 -0.042 0.000 0.803 180 V CB 1.153 32.951 31.823 -0.043 0.000 1.223 180 V HN 0.686 nan 8.190 nan 0.000 0.413 181 D N -1.515 118.866 120.400 -0.031 0.000 2.763 181 D HA 0.567 5.207 4.640 -0.000 0.000 0.235 181 D C 0.474 176.770 176.300 -0.007 0.000 1.334 181 D CA 0.105 54.102 54.000 -0.005 0.000 0.950 181 D CB 1.816 42.632 40.800 0.026 0.000 1.433 181 D HN 0.836 nan 8.370 nan 0.000 0.580 182 A N 3.907 126.727 122.820 0.000 0.000 2.076 182 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 182 A C 1.621 179.192 177.584 -0.023 0.000 1.160 182 A CA 1.109 53.144 52.037 -0.004 0.000 0.653 182 A CB -0.183 18.825 19.000 0.012 0.000 0.801 182 A HN 0.583 nan 8.150 nan 0.000 0.455 183 M N -0.109 119.479 119.600 -0.020 0.000 2.428 183 M HA 0.018 4.498 4.480 -0.000 0.000 0.239 183 M C 1.822 178.106 176.300 -0.027 0.000 1.121 183 M CA 1.339 56.604 55.300 -0.057 0.000 1.019 183 M CB -1.333 31.225 32.600 -0.069 0.000 1.485 183 M HN 0.588 nan 8.290 nan 0.000 0.484 184 T N -1.339 113.216 114.554 0.002 0.000 2.929 184 T HA -0.087 4.263 4.350 -0.000 0.000 0.271 184 T C 1.422 176.119 174.700 -0.005 0.000 1.085 184 T CA 1.201 63.311 62.100 0.015 0.000 1.125 184 T CB -0.377 68.483 68.868 -0.013 0.000 0.874 184 T HN 0.219 nan 8.240 nan 0.000 0.494 185 N N 1.661 120.346 118.700 -0.024 0.000 2.494 185 N HA 0.036 4.776 4.740 -0.000 0.000 0.182 185 N C 0.391 175.883 175.510 -0.030 0.000 1.076 185 N CA 0.500 53.535 53.050 -0.025 0.000 0.908 185 N CB -0.011 38.458 38.487 -0.029 0.000 0.967 185 N HN 0.652 nan 8.380 nan 0.000 0.449 186 Q N 0.433 120.208 119.800 -0.043 0.000 2.849 186 Q HA 0.320 4.660 4.340 -0.000 0.000 0.289 186 Q C -2.529 173.454 176.000 -0.028 0.000 1.012 186 Q CA -1.611 54.161 55.803 -0.052 0.000 0.899 186 Q CB 1.397 30.070 28.738 -0.107 0.000 1.235 186 Q HN 0.052 nan 8.270 nan 0.000 0.457 187 P HA -0.134 nan 4.420 nan 0.000 0.264 187 P C -0.804 176.525 177.300 0.049 0.000 1.179 187 P CA -0.265 62.862 63.100 0.044 0.000 0.763 187 P CB 0.521 32.256 31.700 0.057 0.000 0.806 188 L N 4.631 125.893 121.223 0.065 0.000 2.361 188 L HA 0.156 4.496 4.340 -0.000 0.000 0.278 188 L C -0.200 176.755 176.870 0.141 0.000 1.113 188 L CA -0.532 54.330 54.840 0.036 0.000 0.849 188 L CB -0.353 41.618 42.059 -0.146 0.000 1.155 188 L HN 0.224 nan 8.230 nan 0.000 0.452 189 L N 6.169 127.472 121.223 0.133 0.000 2.628 189 L HA 0.254 4.594 4.340 -0.000 0.000 0.274 189 L C 1.275 178.284 176.870 0.231 0.000 1.209 189 L CA 1.679 56.608 54.840 0.147 0.000 0.930 189 L CB 0.117 42.238 42.059 0.103 0.000 1.183 189 L HN 0.904 nan 8.230 nan 0.000 0.492 190 G N 3.290 112.187 108.800 0.161 0.000 2.157 190 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.248 190 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.248 190 G C 0.252 175.146 174.900 -0.010 0.000 0.979 190 G CA 0.371 45.514 45.100 0.071 0.000 0.650 190 G HN 0.610 nan 8.290 nan 0.000 0.529 191 Y N 1.136 121.429 120.300 -0.012 0.000 2.751 191 Y HA 0.329 4.879 4.550 -0.000 0.000 0.289 191 Y C 2.338 178.263 175.900 0.041 0.000 1.110 191 Y CA 0.463 58.549 58.100 -0.024 0.000 1.251 191 Y CB 0.051 38.486 38.460 -0.041 0.000 1.178 191 Y HN 0.191 nan 8.280 nan 0.000 0.540 192 T N 0.575 115.198 114.554 0.115 0.000 2.592 192 T HA -0.247 4.103 4.350 -0.000 0.000 0.267 192 T C 2.022 176.743 174.700 0.035 0.000 1.060 192 T CA 1.959 64.106 62.100 0.078 0.000 1.167 192 T CB -0.095 68.805 68.868 0.053 0.000 0.863 192 T HN 0.285 nan 8.240 nan 0.000 0.431 193 I N 0.147 120.711 120.570 -0.010 0.000 2.208 193 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 193 I C 2.255 178.202 176.117 -0.284 0.000 1.097 193 I CA 1.637 62.853 61.300 -0.139 0.000 1.363 193 I CB -1.153 36.782 38.000 -0.109 0.000 1.051 193 I HN 0.346 nan 8.210 nan 0.000 0.413 194 Y N 2.234 122.399 120.300 -0.225 0.000 2.128 194 Y HA -0.287 4.262 4.550 -0.000 0.000 0.284 194 Y C 2.759 178.597 175.900 -0.103 0.000 1.154 194 Y CA 2.494 60.500 58.100 -0.157 0.000 1.149 194 Y CB -0.654 37.833 38.460 0.045 0.000 0.976 194 Y HN 0.057 nan 8.280 nan 0.000 0.505 195 T N 1.267 115.830 114.554 0.015 0.000 2.746 195 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 195 T C 1.887 176.486 174.700 -0.169 0.000 1.039 195 T CA 2.011 64.063 62.100 -0.079 0.000 1.142 195 T CB -0.319 68.606 68.868 0.094 0.000 0.866 195 T HN 0.397 nan 8.240 nan 0.000 0.444 196 M N 0.783 120.298 119.600 -0.143 0.000 2.117 196 M HA -0.061 4.418 4.480 -0.000 0.000 0.262 196 M C 2.807 179.014 176.300 -0.154 0.000 1.065 196 M CA 1.612 56.864 55.300 -0.079 0.000 1.114 196 M CB -0.434 32.201 32.600 0.058 0.000 1.361 196 M HN 0.306 nan 8.290 nan 0.000 0.408 197 A N 0.111 122.643 122.820 -0.479 0.000 1.902 197 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 197 A C 2.121 179.550 177.584 -0.258 0.000 1.181 197 A CA 1.424 53.203 52.037 -0.430 0.000 0.623 197 A CB -0.394 18.193 19.000 -0.688 0.000 0.818 197 A HN 0.238 nan 8.150 nan 0.000 0.443 198 K N -0.261 119.908 120.400 -0.385 0.000 2.147 198 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 198 K C 2.070 178.576 176.600 -0.157 0.000 1.049 198 K CA 1.204 57.311 56.287 -0.300 0.000 0.936 198 K CB -1.123 31.131 32.500 -0.409 0.000 0.722 198 K HN 0.476 nan 8.250 nan 0.000 0.446 199 G N 1.047 109.771 108.800 -0.126 0.000 2.418 199 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 199 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 199 G C 1.698 176.578 174.900 -0.033 0.000 1.158 199 G CA 1.240 46.304 45.100 -0.060 0.000 0.771 199 G HN 0.384 nan 8.290 nan 0.000 0.545 200 A N 0.284 123.099 122.820 -0.008 0.000 1.930 200 A HA 0.085 4.405 4.320 -0.000 0.000 0.217 200 A C 2.336 179.912 177.584 -0.013 0.000 1.175 200 A CA 1.598 53.643 52.037 0.013 0.000 0.627 200 A CB -0.427 18.628 19.000 0.092 0.000 0.815 200 A HN 0.402 nan 8.150 nan 0.000 0.443 201 L N 0.233 121.437 121.223 -0.031 0.000 2.079 201 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 201 L C 2.115 178.965 176.870 -0.033 0.000 1.081 201 L CA 2.310 57.129 54.840 -0.034 0.000 0.752 201 L CB -0.670 41.353 42.059 -0.058 0.000 0.896 201 L HN 0.531 nan 8.230 nan 0.000 0.433 202 E N -1.036 119.141 120.200 -0.039 0.000 2.106 202 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 202 E C 2.092 178.678 176.600 -0.024 0.000 0.984 202 E CA 0.923 57.303 56.400 -0.032 0.000 0.806 202 E CB -0.474 29.205 29.700 -0.034 0.000 0.750 202 E HN 0.650 nan 8.360 nan 0.000 0.458 203 G N 1.358 110.145 108.800 -0.023 0.000 2.418 203 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 203 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 203 G C 1.548 176.439 174.900 -0.014 0.000 1.158 203 G CA 0.539 45.626 45.100 -0.021 0.000 0.771 203 G HN 0.160 nan 8.290 nan 0.000 0.545 204 L N 1.150 122.367 121.223 -0.009 0.000 2.046 204 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 204 L C 2.807 179.679 176.870 0.005 0.000 1.077 204 L CA 2.620 57.468 54.840 0.015 0.000 0.747 204 L CB -1.089 40.989 42.059 0.032 0.000 0.896 204 L HN 0.175 nan 8.230 nan 0.000 0.432 205 T N -0.204 114.343 114.554 -0.011 0.000 2.684 205 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 205 T C 1.998 176.687 174.700 -0.018 0.000 1.036 205 T CA 1.849 63.937 62.100 -0.020 0.000 1.148 205 T CB -0.192 68.661 68.868 -0.024 0.000 0.863 205 T HN 0.397 nan 8.240 nan 0.000 0.436 206 R N 0.504 120.995 120.500 -0.015 0.000 2.073 206 R HA 0.063 4.402 4.340 -0.000 0.000 0.229 206 R C 2.955 179.248 176.300 -0.011 0.000 1.120 206 R CA 1.198 57.289 56.100 -0.015 0.000 0.967 206 R CB -0.468 29.823 30.300 -0.015 0.000 0.862 206 R HN 0.231 nan 8.270 nan 0.000 0.436 207 S N 0.551 116.249 115.700 -0.004 0.000 2.368 207 S HA -0.098 4.372 4.470 -0.000 0.000 0.224 207 S C 2.033 176.639 174.600 0.011 0.000 1.029 207 S CA 1.210 59.413 58.200 0.004 0.000 0.988 207 S CB -0.075 63.131 63.200 0.010 0.000 0.838 207 S HN 0.430 nan 8.310 nan 0.000 0.462 208 A N 1.239 124.066 122.820 0.012 0.000 1.930 208 A HA 0.254 4.574 4.320 -0.000 0.000 0.217 208 A C 2.414 179.992 177.584 -0.010 0.000 1.175 208 A CA 1.701 53.740 52.037 0.004 0.000 0.627 208 A CB -1.276 17.718 19.000 -0.009 0.000 0.815 208 A HN 0.688 nan 8.150 nan 0.000 0.443 209 A N -0.328 122.481 122.820 -0.018 0.000 1.883 209 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 209 A C 2.160 179.731 177.584 -0.021 0.000 1.186 209 A CA 1.844 53.866 52.037 -0.025 0.000 0.624 209 A CB -0.668 18.314 19.000 -0.031 0.000 0.822 209 A HN 0.645 nan 8.150 nan 0.000 0.444 210 L N -0.266 120.947 121.223 -0.017 0.000 2.005 210 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 210 L C 2.352 179.218 176.870 -0.007 0.000 1.072 210 L CA 2.660 57.492 54.840 -0.014 0.000 0.744 210 L CB -0.584 41.469 42.059 -0.011 0.000 0.895 210 L HN 0.587 nan 8.230 nan 0.000 0.433 211 E N -0.786 119.415 120.200 0.001 0.000 2.150 211 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 211 E C 1.985 178.589 176.600 0.007 0.000 0.985 211 E CA 1.131 57.536 56.400 0.007 0.000 0.814 211 E CB -0.082 29.628 29.700 0.018 0.000 0.752 211 E HN 0.574 nan 8.360 nan 0.000 0.466 212 L N -0.228 120.998 121.223 0.005 0.000 2.567 212 L HA 0.198 4.537 4.340 -0.000 0.000 0.225 212 L C 2.315 179.190 176.870 0.009 0.000 1.119 212 L CA 0.205 55.051 54.840 0.010 0.000 0.871 212 L CB -0.095 41.973 42.059 0.015 0.000 1.036 212 L HN 0.128 nan 8.230 nan 0.000 0.459 213 A N 1.562 124.382 122.820 -0.000 0.000 1.917 213 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 213 A C 0.014 177.603 177.584 0.007 0.000 1.182 213 A CA 1.716 53.751 52.037 -0.004 0.000 0.633 213 A CB -1.662 17.325 19.000 -0.022 0.000 0.819 213 A HN 0.293 nan 8.150 nan 0.000 0.448 214 P HA -0.093 nan 4.420 nan 0.000 0.219 214 P C 0.961 178.271 177.300 0.018 0.000 1.146 214 P CA 0.819 63.925 63.100 0.011 0.000 0.808 214 P CB -0.081 31.623 31.700 0.006 0.000 0.779 215 L N -1.229 120.003 121.223 0.015 0.000 2.611 215 L HA 0.116 4.456 4.340 -0.000 0.000 0.229 215 L C 0.447 177.352 176.870 0.059 0.000 1.137 215 L CA 0.203 55.050 54.840 0.012 0.000 0.901 215 L CB -0.685 41.354 42.059 -0.034 0.000 1.098 215 L HN 0.002 nan 8.230 nan 0.000 0.456 216 Q N -0.038 119.803 119.800 0.069 0.000 2.494 216 Q HA -0.204 4.136 4.340 -0.000 0.000 0.272 216 Q C -0.159 175.938 176.000 0.162 0.000 1.145 216 Q CA 0.673 56.540 55.803 0.108 0.000 0.943 216 Q CB -1.848 26.972 28.738 0.135 0.000 1.338 216 Q HN 0.502 nan 8.270 nan 0.000 0.492 217 I N 1.466 122.106 120.570 0.117 0.000 2.304 217 I HA 0.243 4.412 4.170 -0.000 0.000 0.291 217 I C 0.627 176.786 176.117 0.070 0.000 1.018 217 I CA -0.325 61.065 61.300 0.150 0.000 1.260 217 I CB 0.877 38.952 38.000 0.125 0.000 1.390 217 I HN 0.006 nan 8.210 nan 0.000 0.475 218 R N 5.208 125.747 120.500 0.065 0.000 2.357 218 R HA 0.589 4.929 4.340 -0.000 0.000 0.296 218 R C -1.015 175.268 176.300 -0.029 0.000 1.052 218 R CA -0.595 55.509 56.100 0.006 0.000 0.988 218 R CB 1.611 31.912 30.300 0.002 0.000 1.025 218 R HN 0.346 nan 8.270 nan 0.000 0.469 219 V N 3.778 123.667 119.914 -0.042 0.000 2.447 219 V HA 0.338 4.458 4.120 -0.000 0.000 0.292 219 V C -0.473 175.594 176.094 -0.045 0.000 1.021 219 V CA -0.927 61.337 62.300 -0.060 0.000 0.850 219 V CB 1.356 33.142 31.823 -0.061 0.000 1.005 219 V HN 0.779 nan 8.190 nan 0.000 0.426 220 N N 2.249 120.922 118.700 -0.044 0.000 2.509 220 N HA 0.729 5.469 4.740 -0.000 0.000 0.280 220 N C -0.241 175.254 175.510 -0.026 0.000 1.306 220 N CA -0.372 52.662 53.050 -0.027 0.000 0.782 220 N CB 2.931 41.409 38.487 -0.015 0.000 1.493 220 N HN 0.779 nan 8.380 nan 0.000 0.498 221 G N -0.458 108.334 108.800 -0.014 0.000 2.448 221 G HA2 0.600 4.560 3.960 -0.000 0.000 0.324 221 G HA3 0.600 4.560 3.960 -0.000 0.000 0.324 221 G C -1.136 173.764 174.900 0.000 0.000 1.203 221 G CA -0.335 44.758 45.100 -0.013 0.000 0.954 221 G HN 0.262 nan 8.290 nan 0.000 0.480 222 V N 0.485 120.398 119.914 -0.001 0.000 2.531 222 V HA 0.773 4.893 4.120 -0.000 0.000 0.301 222 V C 0.349 176.444 176.094 0.001 0.000 1.034 222 V CA -0.455 61.851 62.300 0.009 0.000 0.865 222 V CB 1.954 33.786 31.823 0.015 0.000 0.995 222 V HN 1.057 nan 8.190 nan 0.000 0.424 223 G N 5.652 114.454 108.800 0.004 0.000 2.814 223 G HA2 0.658 4.618 3.960 -0.000 0.000 0.300 223 G HA3 0.658 4.618 3.960 -0.000 0.000 0.300 223 G C -3.067 171.836 174.900 0.006 0.000 1.406 223 G CA -1.461 43.639 45.100 -0.000 0.000 1.041 223 G HN 0.484 nan 8.290 nan 0.000 0.532 224 P HA 0.211 nan 4.420 nan 0.000 0.272 224 P C 0.917 178.227 177.300 0.018 0.000 1.230 224 P CA 0.037 63.141 63.100 0.005 0.000 0.788 224 P CB 1.767 33.458 31.700 -0.015 0.000 0.949 225 G N 1.024 109.851 108.800 0.044 0.000 2.600 225 G HA2 0.255 4.215 3.960 -0.000 0.000 0.225 225 G HA3 0.255 4.215 3.960 -0.000 0.000 0.225 225 G C -0.500 174.445 174.900 0.075 0.000 1.623 225 G CA -0.078 45.090 45.100 0.113 0.000 0.903 225 G HN 0.366 nan 8.290 nan 0.000 0.574 226 L N 1.573 122.820 121.223 0.039 0.000 2.325 226 L HA 0.595 4.934 4.340 -0.000 0.000 0.281 226 L C -0.952 175.888 176.870 -0.049 0.000 1.004 226 L CA -0.347 54.467 54.840 -0.043 0.000 0.823 226 L CB 2.220 44.220 42.059 -0.098 0.000 1.236 226 L HN 0.122 nan 8.230 nan 0.000 0.415 227 S N 1.007 116.667 115.700 -0.066 0.000 2.547 227 S HA 0.336 4.805 4.470 -0.000 0.000 0.281 227 S C 0.077 174.643 174.600 -0.056 0.000 1.118 227 S CA -0.680 57.492 58.200 -0.048 0.000 0.947 227 S CB 2.279 65.457 63.200 -0.036 0.000 1.053 227 S HN 0.638 nan 8.310 nan 0.000 0.482 228 V N 0.702 120.593 119.914 -0.038 0.000 5.482 228 V HA -0.215 3.905 4.120 -0.000 0.000 0.262 228 V C -0.113 175.956 176.094 -0.041 0.000 0.664 228 V CA 0.452 62.732 62.300 -0.033 0.000 0.609 228 V CB -2.307 29.502 31.823 -0.023 0.000 0.306 228 V HN 0.733 nan 8.190 nan 0.000 0.731 229 L N 0.630 121.821 121.223 -0.052 0.000 2.578 229 L HA 0.182 4.522 4.340 -0.000 0.000 0.279 229 L C 1.042 177.894 176.870 -0.030 0.000 1.227 229 L CA 0.279 55.083 54.840 -0.061 0.000 0.900 229 L CB 0.601 42.615 42.059 -0.075 0.000 1.144 229 L HN 0.437 nan 8.230 nan 0.000 0.496 241 H N 1.186 120.238 119.070 -0.031 0.000 2.293 241 H HA 0.013 4.569 4.556 -0.000 0.000 0.300 241 H C 2.807 178.050 175.328 -0.143 0.000 1.082 241 H CA 1.589 57.597 56.048 -0.067 0.000 1.308 241 H CB 0.028 29.758 29.762 -0.055 0.000 1.375 241 H HN 0.221 nan 8.280 nan 0.000 0.495 242 R N 0.680 121.203 120.500 0.039 0.000 2.162 242 R HA -0.189 4.151 4.340 -0.000 0.000 0.245 242 R C 2.653 178.912 176.300 -0.069 0.000 1.129 242 R CA 2.096 58.173 56.100 -0.037 0.000 0.940 242 R CB -0.614 29.683 30.300 -0.005 0.000 0.875 242 R HN 0.349 nan 8.270 nan 0.000 0.437 243 S N 0.725 116.401 115.700 -0.041 0.000 2.465 243 S HA -0.105 4.365 4.470 -0.000 0.000 0.241 243 S C 1.456 176.024 174.600 -0.053 0.000 1.000 243 S CA 1.080 59.258 58.200 -0.037 0.000 0.964 243 S CB -0.036 63.152 63.200 -0.021 0.000 0.763 243 S HN 0.201 nan 8.310 nan 0.000 0.512 244 K N 0.886 121.229 120.400 -0.095 0.000 2.400 244 K HA 0.256 4.576 4.320 -0.000 0.000 0.194 244 K C 0.140 176.652 176.600 -0.147 0.000 1.033 244 K CA 0.081 56.317 56.287 -0.084 0.000 1.021 244 K CB -0.103 32.378 32.500 -0.031 0.000 0.808 244 K HN 0.335 nan 8.250 nan 0.000 0.505 245 V N 3.991 123.763 119.914 -0.236 0.000 2.439 245 V HA 0.032 4.152 4.120 -0.000 0.000 0.271 245 V C -1.506 174.537 176.094 -0.085 0.000 1.040 245 V CA -1.062 61.112 62.300 -0.209 0.000 1.002 245 V CB 1.088 32.776 31.823 -0.224 0.000 1.000 245 V HN -0.002 nan 8.190 nan 0.000 0.477 246 P HA -0.122 nan 4.420 nan 0.000 0.215 246 P C 0.415 177.645 177.300 -0.116 0.000 1.157 246 P CA 0.732 63.803 63.100 -0.049 0.000 0.874 246 P CB 0.191 31.875 31.700 -0.026 0.000 0.790 247 L N -0.351 120.753 121.223 -0.198 0.000 2.283 247 L HA 0.156 4.496 4.340 -0.000 0.000 0.287 247 L C -0.080 176.536 176.870 -0.423 0.000 1.073 247 L CA -0.184 54.382 54.840 -0.458 0.000 0.822 247 L CB -0.984 40.704 42.059 -0.619 0.000 1.186 247 L HN 0.139 nan 8.230 nan 0.000 0.436 248 Y N 2.087 122.376 120.300 -0.018 0.000 4.897 248 Y HA -0.367 4.183 4.550 -0.000 0.000 0.263 248 Y C 1.133 177.015 175.900 -0.029 0.000 0.945 248 Y CA 0.665 58.752 58.100 -0.022 0.000 1.858 248 Y CB -2.393 36.053 38.460 -0.023 0.000 1.296 248 Y HN 0.728 nan 8.280 nan 0.000 0.490 249 Q N -0.521 119.311 119.800 0.054 0.000 2.453 249 Q HA -0.220 4.120 4.340 -0.000 0.000 0.294 249 Q C 0.237 176.247 176.000 0.018 0.000 1.295 249 Q CA 1.756 57.566 55.803 0.011 0.000 0.853 249 Q CB -1.163 27.584 28.738 0.014 0.000 1.193 249 Q HN 0.842 nan 8.270 nan 0.000 0.461 250 R N -1.401 119.116 120.500 0.029 0.000 2.716 250 R HA 0.606 4.946 4.340 -0.000 0.000 0.271 250 R C -1.385 174.913 176.300 -0.003 0.000 1.028 250 R CA -0.927 55.183 56.100 0.015 0.000 0.883 250 R CB 1.021 31.345 30.300 0.039 0.000 1.250 250 R HN 0.001 nan 8.270 nan 0.000 0.465 251 D N 1.049 121.435 120.400 -0.024 0.000 2.360 251 D HA 0.098 4.738 4.640 -0.000 0.000 0.242 251 D C -0.114 176.188 176.300 0.003 0.000 1.184 251 D CA -0.352 53.628 54.000 -0.033 0.000 0.930 251 D CB 1.053 41.824 40.800 -0.050 0.000 1.161 251 D HN 0.611 nan 8.370 nan 0.000 0.447 252 S N -0.454 115.249 115.700 0.006 0.000 2.652 252 S HA 0.403 4.873 4.470 -0.000 0.000 0.270 252 S C 0.329 174.930 174.600 0.001 0.000 1.243 252 S CA -0.657 57.556 58.200 0.022 0.000 0.999 252 S CB 0.799 64.018 63.200 0.031 0.000 0.973 252 S HN 0.680 nan 8.310 nan 0.000 0.544 253 S N 0.809 116.509 115.700 -0.000 0.000 2.669 253 S HA 0.631 5.101 4.470 -0.000 0.000 0.270 253 S C 1.318 175.916 174.600 -0.003 0.000 1.225 253 S CA -0.439 57.756 58.200 -0.009 0.000 0.991 253 S CB 0.646 63.837 63.200 -0.016 0.000 0.987 253 S HN 1.308 nan 8.310 nan 0.000 0.552 254 A N 1.304 124.121 122.820 -0.005 0.000 1.898 254 A HA 0.190 4.510 4.320 -0.000 0.000 0.216 254 A C 2.380 179.968 177.584 0.005 0.000 1.181 254 A CA 1.677 53.714 52.037 -0.000 0.000 0.620 254 A CB -1.698 17.302 19.000 -0.000 0.000 0.819 254 A HN 1.353 nan 8.150 nan 0.000 0.442 255 A N -0.134 122.689 122.820 0.005 0.000 1.933 255 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 255 A C 1.848 179.441 177.584 0.014 0.000 1.175 255 A CA 1.689 53.732 52.037 0.010 0.000 0.628 255 A CB -0.567 18.436 19.000 0.006 0.000 0.814 255 A HN 0.634 nan 8.150 nan 0.000 0.444 256 E N -0.693 119.514 120.200 0.012 0.000 2.209 256 E HA -0.114 4.236 4.350 -0.000 0.000 0.196 256 E C 1.746 178.361 176.600 0.025 0.000 0.993 256 E CA 1.218 57.631 56.400 0.022 0.000 0.819 256 E CB -0.099 29.619 29.700 0.031 0.000 0.745 256 E HN 0.472 nan 8.360 nan 0.000 0.477 257 V N 0.164 120.090 119.914 0.020 0.000 2.581 257 V HA -0.153 3.966 4.120 -0.000 0.000 0.240 257 V C 2.336 178.445 176.094 0.025 0.000 1.054 257 V CA 1.394 63.706 62.300 0.021 0.000 1.076 257 V CB 0.066 31.896 31.823 0.012 0.000 0.748 257 V HN 0.324 nan 8.190 nan 0.000 0.474 258 S N 0.163 115.875 115.700 0.021 0.000 2.399 258 S HA -0.258 4.211 4.470 -0.000 0.000 0.231 258 S C 1.572 176.193 174.600 0.035 0.000 1.022 258 S CA 1.733 59.946 58.200 0.022 0.000 0.983 258 S CB -0.552 62.658 63.200 0.017 0.000 0.803 258 S HN 0.563 nan 8.310 nan 0.000 0.480 259 D N 1.281 121.705 120.400 0.040 0.000 2.218 259 D HA -0.009 4.631 4.640 -0.000 0.000 0.204 259 D C 2.007 178.364 176.300 0.096 0.000 0.976 259 D CA 0.859 54.895 54.000 0.059 0.000 0.853 259 D CB -0.278 40.548 40.800 0.044 0.000 0.939 259 D HN 0.395 nan 8.370 nan 0.000 0.481 260 V N 0.409 120.373 119.914 0.082 0.000 2.488 260 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 260 V C 2.629 178.809 176.094 0.144 0.000 1.046 260 V CA 0.722 63.094 62.300 0.121 0.000 1.053 260 V CB -0.251 31.616 31.823 0.075 0.000 0.679 260 V HN 0.041 nan 8.190 nan 0.000 0.458 261 V N -0.034 119.925 119.914 0.075 0.000 2.295 261 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 261 V C 2.303 178.410 176.094 0.022 0.000 1.049 261 V CA 2.042 64.364 62.300 0.035 0.000 1.024 261 V CB -0.534 31.291 31.823 0.004 0.000 0.648 261 V HN 0.398 nan 8.190 nan 0.000 0.447 262 I N -0.578 120.013 120.570 0.035 0.000 2.226 262 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 262 I C 2.160 178.313 176.117 0.059 0.000 1.100 262 I CA 1.616 62.929 61.300 0.020 0.000 1.374 262 I CB -0.683 37.342 38.000 0.042 0.000 1.057 262 I HN 0.356 nan 8.210 nan 0.000 0.413 263 F N 0.878 120.832 119.950 0.006 0.000 2.102 263 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 263 F C 2.178 177.990 175.800 0.019 0.000 1.105 263 F CA 1.669 59.680 58.000 0.017 0.000 1.239 263 F CB -0.458 38.552 39.000 0.017 0.000 0.991 263 F HN -0.061 nan 8.300 nan 0.000 0.474 264 L N -0.593 120.560 121.223 -0.117 0.000 2.191 264 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 264 L C 2.396 179.142 176.870 -0.207 0.000 1.103 264 L CA 1.007 55.725 54.840 -0.204 0.000 0.769 264 L CB -0.956 41.095 42.059 -0.013 0.000 0.908 264 L HN 0.314 nan 8.230 nan 0.000 0.438 265 C N -0.845 118.368 119.300 -0.145 0.000 2.495 265 C HA 0.011 4.471 4.460 -0.000 0.000 0.275 265 C C 1.940 176.890 174.990 -0.066 0.000 1.392 265 C CA -0.069 58.895 59.018 -0.091 0.000 1.766 265 C CB -0.831 26.844 27.740 -0.108 0.000 1.933 265 C HN 0.583 nan 8.230 nan 0.000 0.519 266 S N 1.437 117.051 115.700 -0.142 0.000 2.584 266 S HA 0.113 4.583 4.470 -0.000 0.000 0.270 266 S C 1.211 175.726 174.600 -0.142 0.000 1.346 266 S CA 0.406 58.541 58.200 -0.108 0.000 1.018 266 S CB 0.799 63.927 63.200 -0.120 0.000 0.899 266 S HN 0.598 nan 8.310 nan 0.000 0.542 267 S N 1.645 117.303 115.700 -0.072 0.000 2.469 267 S HA -0.096 4.374 4.470 -0.000 0.000 0.238 267 S C 1.336 175.898 174.600 -0.062 0.000 0.998 267 S CA 0.714 58.881 58.200 -0.055 0.000 0.957 267 S CB -0.547 62.635 63.200 -0.030 0.000 0.764 267 S HN 0.800 nan 8.310 nan 0.000 0.514 268 K N 1.184 121.528 120.400 -0.093 0.000 2.365 268 K HA 0.183 4.503 4.320 -0.000 0.000 0.199 268 K C 1.459 177.990 176.600 -0.115 0.000 1.045 268 K CA 0.885 57.145 56.287 -0.045 0.000 0.962 268 K CB -0.182 32.367 32.500 0.082 0.000 0.759 268 K HN 0.512 nan 8.250 nan 0.000 0.469 269 A N 1.875 124.505 122.820 -0.316 0.000 2.545 269 A HA 0.025 4.344 4.320 -0.000 0.000 0.277 269 A C 1.433 178.966 177.584 -0.085 0.000 1.301 269 A CA -0.302 51.569 52.037 -0.277 0.000 0.935 269 A CB -0.222 18.413 19.000 -0.608 0.000 1.093 269 A HN 0.219 nan 8.150 nan 0.000 0.519 270 K N -1.249 119.140 120.400 -0.019 0.000 2.442 270 K HA -0.146 4.174 4.320 -0.000 0.000 0.198 270 K C 0.892 177.555 176.600 0.105 0.000 1.044 270 K CA 1.282 57.590 56.287 0.036 0.000 0.948 270 K CB -0.295 32.233 32.500 0.046 0.000 0.762 270 K HN 0.465 nan 8.250 nan 0.000 0.472 271 Y N 1.517 121.814 120.300 -0.005 0.000 2.458 271 Y HA 0.340 4.890 4.550 -0.000 0.000 0.256 271 Y C 0.287 176.196 175.900 0.014 0.000 1.159 271 Y CA -0.817 57.289 58.100 0.011 0.000 1.261 271 Y CB 0.490 38.962 38.460 0.019 0.000 1.119 271 Y HN -0.115 nan 8.280 nan 0.000 0.524 272 I N 0.850 121.450 120.570 0.051 0.000 2.342 272 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 272 I C 0.127 176.220 176.117 -0.041 0.000 1.010 272 I CA 0.037 61.346 61.300 0.014 0.000 1.308 272 I CB 1.194 39.225 38.000 0.052 0.000 1.400 272 I HN -0.083 nan 8.210 nan 0.000 0.488 273 T N 3.456 117.973 114.554 -0.062 0.000 2.942 273 T HA 0.505 4.855 4.350 -0.000 0.000 0.327 273 T C 0.319 174.990 174.700 -0.048 0.000 1.360 273 T CA 0.266 62.330 62.100 -0.060 0.000 1.055 273 T CB 1.418 70.238 68.868 -0.080 0.000 1.261 273 T HN 0.965 nan 8.240 nan 0.000 0.485 274 G N 2.277 111.055 108.800 -0.036 0.000 2.155 274 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.257 274 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.257 274 G C 0.245 175.135 174.900 -0.017 0.000 0.983 274 G CA 1.079 46.163 45.100 -0.028 0.000 0.676 274 G HN 1.515 nan 8.290 nan 0.000 0.528 275 T N -2.370 112.178 114.554 -0.010 0.000 2.885 275 T HA 0.623 4.973 4.350 -0.000 0.000 0.285 275 T C 0.004 174.706 174.700 0.004 0.000 1.019 275 T CA -0.280 61.821 62.100 0.002 0.000 1.010 275 T CB 2.366 71.243 68.868 0.016 0.000 1.022 275 T HN 0.628 nan 8.240 nan 0.000 0.466 276 C N 3.185 122.487 119.300 0.005 0.000 2.322 276 C HA 0.696 5.155 4.460 -0.000 0.000 0.324 276 C C 0.054 175.052 174.990 0.014 0.000 1.284 276 C CA -0.737 58.284 59.018 0.004 0.000 1.606 276 C CB 0.420 28.157 27.740 -0.006 0.000 2.251 276 C HN 0.818 nan 8.230 nan 0.000 0.502 277 V N 4.573 124.500 119.914 0.022 0.000 2.370 277 V HA 0.285 4.405 4.120 -0.000 0.000 0.283 277 V C 0.179 176.285 176.094 0.020 0.000 1.023 277 V CA -0.518 61.799 62.300 0.028 0.000 0.857 277 V CB 1.025 32.877 31.823 0.049 0.000 0.985 277 V HN 0.790 nan 8.190 nan 0.000 0.443 278 K N 3.298 123.707 120.400 0.015 0.000 2.298 278 K HA 0.488 4.808 4.320 -0.000 0.000 0.280 278 K C -0.664 175.947 176.600 0.018 0.000 1.032 278 K CA -0.282 56.013 56.287 0.013 0.000 0.958 278 K CB 1.397 33.903 32.500 0.010 0.000 0.978 278 K HN 0.470 nan 8.250 nan 0.000 0.472 279 V N 4.006 123.933 119.914 0.021 0.000 2.383 279 V HA 0.054 4.173 4.120 -0.000 0.000 0.261 279 V C -0.482 175.631 176.094 0.032 0.000 0.987 279 V CA -0.514 61.800 62.300 0.024 0.000 0.853 279 V CB 0.412 32.249 31.823 0.025 0.000 1.095 279 V HN 0.912 nan 8.190 nan 0.000 0.461 280 D N 1.179 121.602 120.400 0.037 0.000 2.556 280 D HA 0.156 4.796 4.640 -0.000 0.000 0.237 280 D C 1.309 177.644 176.300 0.058 0.000 1.296 280 D CA 0.308 54.347 54.000 0.065 0.000 0.807 280 D CB 0.632 41.488 40.800 0.094 0.000 1.084 280 D HN 0.592 nan 8.370 nan 0.000 0.510 281 G N 0.647 109.454 108.800 0.011 0.000 2.321 281 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.287 281 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.287 281 G C 1.270 176.151 174.900 -0.033 0.000 1.018 281 G CA 0.762 45.833 45.100 -0.049 0.000 0.855 281 G HN 1.441 nan 8.290 nan 0.000 0.507 282 G N -1.938 106.868 108.800 0.011 0.000 2.159 282 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.256 282 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.256 282 G C 0.969 175.935 174.900 0.109 0.000 0.977 282 G CA 1.120 46.236 45.100 0.028 0.000 0.652 282 G HN 1.304 nan 8.290 nan 0.000 0.531 283 Y N 2.574 122.857 120.300 -0.029 0.000 2.207 283 Y HA -0.151 4.399 4.550 -0.000 0.000 0.287 283 Y C 2.829 178.723 175.900 -0.010 0.000 1.156 283 Y CA 2.106 60.197 58.100 -0.016 0.000 1.182 283 Y CB -0.597 37.858 38.460 -0.008 0.000 0.979 283 Y HN 0.630 nan 8.280 nan 0.000 0.521 284 S N -0.851 114.835 115.700 -0.024 0.000 2.603 284 S HA -0.057 4.413 4.470 -0.000 0.000 0.229 284 S C 1.611 176.169 174.600 -0.070 0.000 0.972 284 S CA 0.796 58.927 58.200 -0.116 0.000 0.935 284 S CB -0.802 62.358 63.200 -0.067 0.000 0.769 284 S HN 0.465 nan 8.310 nan 0.000 0.536 285 L N 1.985 123.196 121.223 -0.020 0.000 2.592 285 L HA 0.172 4.512 4.340 -0.000 0.000 0.227 285 L C 1.296 178.162 176.870 -0.007 0.000 1.127 285 L CA 0.168 55.001 54.840 -0.011 0.000 0.884 285 L CB -0.650 41.410 42.059 0.003 0.000 1.065 285 L HN 0.415 nan 8.230 nan 0.000 0.457 286 T N -0.737 113.812 114.554 -0.009 0.000 2.874 286 T HA 0.559 4.909 4.350 -0.000 0.000 0.281 286 T C 0.021 174.704 174.700 -0.028 0.000 0.994 286 T CA -0.770 61.336 62.100 0.010 0.000 1.015 286 T CB 1.691 70.613 68.868 0.091 0.000 1.028 286 T HN 0.304 nan 8.240 nan 0.000 0.523 287 R N 0.150 120.647 120.500 -0.005 0.000 2.837 287 R HA 0.803 5.143 4.340 -0.000 0.000 0.271 287 R C -0.286 176.016 176.300 0.004 0.000 0.993 287 R CA -1.273 54.820 56.100 -0.012 0.000 0.931 287 R CB 1.261 31.556 30.300 -0.009 0.000 1.206 287 R HN 0.775 nan 8.270 nan 0.000 0.474 288 A N 0.000 122.820 122.820 0.001 0.000 2.254 288 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 288 A CA 0.000 52.044 52.037 0.011 0.000 0.836 288 A CB 0.000 19.005 19.000 0.008 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486