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 2nyg_1_B DATA FIRST_RESID 12 DATA SEQUENCE PRTKQSITED LKALGLKKGM TVLVHSSLSS IGWVNGGAVA VIQALIDVVT DATA SEQUENCE EEGTIVMPSQ SVELSDPKEW GNPPVPEEWW DIIRESMPAY NSNYTPTTRG DATA SEQUENCE MGQIVELFRS YPEVKRSNHP NYSFVAWGKH KNKILNQHPL EFGLGEQSPL DATA SEQUENCE GKLYIRESYV LLLGADFDSS TCFHLAEYRI PYQKIINRGA PIIVEGKRVW DATA SEQUENCE KEYKELEFRE ELFQEVGQAF EAXXXXKVGK VGSANCRLFS LTEAVDFAEK DATA SEQUENCE WFINN 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.437 177.300 0.228 0.000 1.155 12 P CA 0.000 63.325 63.100 0.375 0.000 0.800 12 P CB 0.000 32.004 31.700 0.507 0.000 0.726 13 R N 1.019 121.617 120.500 0.164 0.000 2.734 13 R HA 0.696 5.036 4.340 -0.000 0.000 0.266 13 R C 0.282 176.558 176.300 -0.040 0.000 1.044 13 R CA 0.171 56.283 56.100 0.020 0.000 1.128 13 R CB 0.066 30.342 30.300 -0.039 0.000 1.010 13 R HN 0.561 nan 8.270 nan 0.000 0.461 14 T N 0.258 114.783 114.554 -0.048 0.000 2.864 14 T HA 0.216 4.566 4.350 -0.000 0.000 0.299 14 T C 1.078 175.734 174.700 -0.074 0.000 1.166 14 T CA -0.867 61.196 62.100 -0.061 0.000 1.007 14 T CB 2.772 71.629 68.868 -0.019 0.000 1.219 14 T HN 0.516 nan 8.240 nan 0.000 0.506 15 K N 0.713 121.068 120.400 -0.076 0.000 1.987 15 K HA -0.257 4.063 4.320 -0.000 0.000 0.216 15 K C 1.958 178.521 176.600 -0.061 0.000 1.051 15 K CA 2.351 58.592 56.287 -0.077 0.000 0.942 15 K CB -0.194 32.267 32.500 -0.064 0.000 0.722 15 K HN 0.650 nan 8.250 nan 0.000 0.444 16 Q N 0.371 120.146 119.800 -0.043 0.000 2.045 16 Q HA -0.211 4.129 4.340 -0.000 0.000 0.206 16 Q C 2.307 178.286 176.000 -0.034 0.000 0.991 16 Q CA 2.118 57.901 55.803 -0.033 0.000 0.851 16 Q CB -0.581 28.145 28.738 -0.020 0.000 0.911 16 Q HN 0.331 nan 8.270 nan 0.000 0.418 17 S N 0.740 116.422 115.700 -0.031 0.000 2.359 17 S HA -0.215 4.255 4.470 -0.000 0.000 0.222 17 S C 1.958 176.533 174.600 -0.041 0.000 1.038 17 S CA 1.503 59.686 58.200 -0.028 0.000 1.051 17 S CB -0.403 62.785 63.200 -0.021 0.000 0.944 17 S HN 0.400 nan 8.310 nan 0.000 0.433 18 I N 1.004 121.540 120.570 -0.057 0.000 2.127 18 I HA -0.195 3.975 4.170 -0.000 0.000 0.241 18 I C 2.682 178.757 176.117 -0.071 0.000 1.075 18 I CA 1.745 63.002 61.300 -0.071 0.000 1.334 18 I CB -1.110 36.834 38.000 -0.094 0.000 1.040 18 I HN 0.382 nan 8.210 nan 0.000 0.405 19 T N 0.108 114.620 114.554 -0.069 0.000 2.653 19 T HA -0.308 4.042 4.350 -0.000 0.000 0.268 19 T C 1.737 176.405 174.700 -0.054 0.000 1.035 19 T CA 2.017 64.078 62.100 -0.065 0.000 1.154 19 T CB -0.398 68.437 68.868 -0.055 0.000 0.862 19 T HN 0.486 nan 8.240 nan 0.000 0.441 20 E N 0.989 121.162 120.200 -0.044 0.000 2.005 20 E HA -0.241 4.109 4.350 -0.000 0.000 0.198 20 E C 1.914 178.490 176.600 -0.041 0.000 1.010 20 E CA 1.861 58.239 56.400 -0.036 0.000 0.825 20 E CB -0.265 29.418 29.700 -0.028 0.000 0.769 20 E HN 0.346 nan 8.360 nan 0.000 0.456 21 D N 0.601 120.976 120.400 -0.041 0.000 2.200 21 D HA -0.227 4.413 4.640 -0.000 0.000 0.192 21 D C 2.046 178.315 176.300 -0.052 0.000 1.008 21 D CA 1.389 55.363 54.000 -0.043 0.000 0.872 21 D CB -0.295 40.478 40.800 -0.045 0.000 0.923 21 D HN 0.236 nan 8.370 nan 0.000 0.447 22 L N 0.237 121.422 121.223 -0.063 0.000 1.994 22 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 22 L C 2.350 179.177 176.870 -0.070 0.000 1.071 22 L CA 1.397 56.193 54.840 -0.075 0.000 0.745 22 L CB -0.383 41.624 42.059 -0.086 0.000 0.892 22 L HN 0.045 nan 8.230 nan 0.000 0.431 23 K N 0.161 120.524 120.400 -0.062 0.000 2.044 23 K HA -0.206 4.114 4.320 -0.000 0.000 0.210 23 K C 2.198 178.767 176.600 -0.052 0.000 1.049 23 K CA 1.538 57.790 56.287 -0.058 0.000 0.927 23 K CB -0.448 32.025 32.500 -0.046 0.000 0.713 23 K HN 0.300 nan 8.250 nan 0.000 0.443 24 A N 1.720 124.513 122.820 -0.044 0.000 1.997 24 A HA -0.207 4.113 4.320 -0.000 0.000 0.221 24 A C 2.110 179.671 177.584 -0.039 0.000 1.172 24 A CA 1.386 53.401 52.037 -0.036 0.000 0.645 24 A CB -0.660 18.322 19.000 -0.030 0.000 0.813 24 A HN 0.297 nan 8.150 nan 0.000 0.454 25 L N -2.331 118.863 121.223 -0.049 0.000 2.044 25 L HA 0.065 4.405 4.340 -0.000 0.000 0.205 25 L C 1.768 178.602 176.870 -0.060 0.000 1.075 25 L CA 1.645 56.453 54.840 -0.052 0.000 0.747 25 L CB -0.059 41.961 42.059 -0.065 0.000 0.903 25 L HN 0.593 nan 8.230 nan 0.000 0.435 26 G N -1.277 107.476 108.800 -0.079 0.000 2.870 26 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.216 26 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.216 26 G C -0.404 174.409 174.900 -0.146 0.000 0.973 26 G CA -0.353 44.687 45.100 -0.100 0.000 0.807 26 G HN 0.079 nan 8.290 nan 0.000 0.573 27 L N 1.818 122.961 121.223 -0.134 0.000 2.453 27 L HA 0.650 4.990 4.340 -0.000 0.000 0.272 27 L C 0.514 177.310 176.870 -0.123 0.000 1.182 27 L CA 1.267 56.017 54.840 -0.149 0.000 0.858 27 L CB 0.522 42.510 42.059 -0.117 0.000 1.120 27 L HN 0.518 nan 8.230 nan 0.000 0.474 28 K N 4.334 124.654 120.400 -0.134 0.000 2.435 28 K HA 0.486 4.806 4.320 -0.000 0.000 0.251 28 K C -0.496 176.074 176.600 -0.051 0.000 0.954 28 K CA -0.729 55.505 56.287 -0.088 0.000 0.820 28 K CB 0.942 33.383 32.500 -0.098 0.000 1.292 28 K HN 0.676 nan 8.250 nan 0.000 0.436 29 K N 0.130 120.515 120.400 -0.026 0.000 2.561 29 K HA 0.201 4.521 4.320 -0.000 0.000 0.280 29 K C 1.214 177.817 176.600 0.004 0.000 0.975 29 K CA 2.045 58.331 56.287 -0.001 0.000 1.024 29 K CB -0.181 32.320 32.500 0.002 0.000 0.883 29 K HN 1.513 nan 8.250 nan 0.000 0.496 30 G N 3.165 111.975 108.800 0.016 0.000 2.196 30 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.268 30 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.268 30 G C 0.258 175.179 174.900 0.036 0.000 0.975 30 G CA 0.737 45.845 45.100 0.013 0.000 0.648 30 G HN 0.687 nan 8.290 nan 0.000 0.538 31 M N 0.620 120.240 119.600 0.034 0.000 2.167 31 M HA 0.475 4.955 4.480 -0.000 0.000 0.300 31 M C 0.023 176.389 176.300 0.111 0.000 1.171 31 M CA 0.846 56.183 55.300 0.062 0.000 1.171 31 M CB 0.618 33.195 32.600 -0.037 0.000 1.396 31 M HN 0.061 nan 8.290 nan 0.000 0.466 32 T N 2.670 117.338 114.554 0.189 0.000 2.892 32 T HA 0.548 4.898 4.350 -0.000 0.000 0.311 32 T C -1.454 173.359 174.700 0.188 0.000 1.033 32 T CA -0.529 61.673 62.100 0.170 0.000 0.991 32 T CB 1.043 70.009 68.868 0.162 0.000 0.981 32 T HN 0.533 nan 8.240 nan 0.000 0.457 33 V N 5.130 125.119 119.914 0.126 0.000 2.876 33 V HA 0.796 4.916 4.120 -0.000 0.000 0.312 33 V C -1.421 174.704 176.094 0.052 0.000 1.085 33 V CA -1.101 61.256 62.300 0.095 0.000 0.945 33 V CB 2.028 33.879 31.823 0.047 0.000 1.017 33 V HN 0.710 nan 8.190 nan 0.000 0.428 34 L N 6.971 128.218 121.223 0.039 0.000 2.272 34 L HA 0.721 5.061 4.340 -0.000 0.000 0.289 34 L C -0.678 176.184 176.870 -0.014 0.000 1.032 34 L CA 0.209 55.067 54.840 0.030 0.000 0.810 34 L CB 1.507 43.614 42.059 0.079 0.000 1.205 34 L HN 0.515 nan 8.230 nan 0.000 0.422 35 V N 4.843 124.693 119.914 -0.106 0.000 2.547 35 V HA 0.502 4.622 4.120 -0.000 0.000 0.299 35 V C -0.724 175.203 176.094 -0.279 0.000 1.040 35 V CA -0.609 61.606 62.300 -0.141 0.000 0.913 35 V CB 1.519 33.228 31.823 -0.191 0.000 0.992 35 V HN 0.801 nan 8.190 nan 0.000 0.449 36 H N 1.445 120.446 119.070 -0.115 0.000 2.637 36 H HA 0.854 5.410 4.556 -0.000 0.000 0.363 36 H C -0.115 175.145 175.328 -0.114 0.000 1.131 36 H CA -0.251 55.742 56.048 -0.092 0.000 1.183 36 H CB 2.066 31.773 29.762 -0.092 0.000 1.637 36 H HN 0.873 nan 8.280 nan 0.000 0.531 37 S N 0.420 116.123 115.700 0.005 0.000 2.636 37 S HA 0.701 5.171 4.470 -0.000 0.000 0.268 37 S C -1.335 173.246 174.600 -0.032 0.000 1.159 37 S CA -0.884 57.292 58.200 -0.040 0.000 0.815 37 S CB 1.349 64.493 63.200 -0.094 0.000 1.130 37 S HN 0.829 nan 8.310 nan 0.000 0.471 38 S N 0.291 115.966 115.700 -0.042 0.000 2.720 38 S HA 0.526 4.996 4.470 -0.000 0.000 0.278 38 S C 0.161 174.735 174.600 -0.043 0.000 1.172 38 S CA -0.714 57.468 58.200 -0.031 0.000 1.019 38 S CB 1.295 64.485 63.200 -0.016 0.000 1.049 38 S HN 0.970 nan 8.310 nan 0.000 0.483 39 L N 3.612 124.808 121.223 -0.045 0.000 2.046 39 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 39 L C 2.622 179.467 176.870 -0.043 0.000 1.077 39 L CA 2.720 57.526 54.840 -0.058 0.000 0.747 39 L CB -0.883 41.140 42.059 -0.059 0.000 0.896 39 L HN 0.982 nan 8.230 nan 0.000 0.432 40 S N -1.217 114.472 115.700 -0.019 0.000 2.356 40 S HA -0.230 4.240 4.470 -0.000 0.000 0.223 40 S C 2.199 176.800 174.600 0.002 0.000 1.032 40 S CA 1.433 59.634 58.200 0.001 0.000 1.005 40 S CB -1.357 61.851 63.200 0.013 0.000 0.867 40 S HN 0.663 nan 8.310 nan 0.000 0.449 41 S N 2.312 118.009 115.700 -0.005 0.000 2.423 41 S HA -0.087 4.383 4.470 -0.000 0.000 0.238 41 S C 1.786 176.380 174.600 -0.010 0.000 1.028 41 S CA 1.411 59.608 58.200 -0.005 0.000 1.000 41 S CB -1.094 62.099 63.200 -0.012 0.000 0.797 41 S HN 0.668 nan 8.310 nan 0.000 0.487 42 I N 1.516 122.072 120.570 -0.023 0.000 2.928 42 I HA 0.199 4.369 4.170 -0.000 0.000 0.266 42 I C 1.481 177.593 176.117 -0.007 0.000 1.234 42 I CA 0.462 61.744 61.300 -0.030 0.000 1.483 42 I CB -1.242 36.720 38.000 -0.062 0.000 1.097 42 I HN 0.620 nan 8.210 nan 0.000 0.455 43 G N 0.717 109.526 108.800 0.015 0.000 2.722 43 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.686 43 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.686 43 G C -0.591 174.361 174.900 0.086 0.000 1.282 43 G CA -0.655 44.485 45.100 0.067 0.000 0.817 43 G HN 0.347 nan 8.290 nan 0.000 0.605 44 W N 2.359 123.651 121.300 -0.013 0.000 2.571 44 W HA 0.266 4.926 4.660 -0.000 0.000 0.351 44 W C 1.123 177.633 176.519 -0.016 0.000 1.106 44 W CA 1.021 58.358 57.345 -0.012 0.000 1.158 44 W CB -0.048 29.407 29.460 -0.009 0.000 1.161 44 W HN 1.206 nan 8.180 nan 0.000 0.578 45 V N 4.920 124.381 119.914 -0.756 0.000 2.483 45 V HA 0.362 4.482 4.120 -0.000 0.000 0.295 45 V C -0.064 175.291 176.094 -1.231 0.000 1.035 45 V CA -1.328 60.555 62.300 -0.695 0.000 0.896 45 V CB 1.805 33.391 31.823 -0.396 0.000 0.986 45 V HN 0.548 nan 8.190 nan 0.000 0.447 46 N N 3.723 121.873 118.700 -0.916 0.000 2.466 46 N HA 0.514 5.254 4.740 -0.000 0.000 0.263 46 N C 0.851 176.140 175.510 -0.368 0.000 1.178 46 N CA 1.175 53.804 53.050 -0.702 0.000 0.983 46 N CB 0.242 38.634 38.487 -0.159 0.000 1.331 46 N HN 1.371 nan 8.380 nan 0.000 0.500 47 G N 1.189 109.771 108.800 -0.365 0.000 2.370 47 G HA2 0.070 4.030 3.960 -0.000 0.000 0.174 47 G HA3 0.070 4.030 3.960 -0.000 0.000 0.174 47 G C 0.629 175.412 174.900 -0.195 0.000 1.002 47 G CA 0.070 45.052 45.100 -0.198 0.000 0.730 47 G HN 1.024 nan 8.290 nan 0.000 0.497 48 G N 0.312 108.938 108.800 -0.289 0.000 2.622 48 G HA2 0.160 4.120 3.960 -0.000 0.000 0.272 48 G HA3 0.160 4.120 3.960 -0.000 0.000 0.272 48 G C 1.523 176.326 174.900 -0.163 0.000 1.308 48 G CA 1.886 46.857 45.100 -0.215 0.000 0.919 48 G HN 1.835 nan 8.290 nan 0.000 0.565 49 A N -1.269 121.481 122.820 -0.116 0.000 2.042 49 A HA 0.026 4.346 4.320 -0.000 0.000 0.222 49 A C 2.826 180.343 177.584 -0.113 0.000 1.167 49 A CA 3.751 55.724 52.037 -0.107 0.000 0.649 49 A CB -0.620 18.340 19.000 -0.066 0.000 0.809 49 A HN 2.266 nan 8.150 nan 0.000 0.457 50 V N -1.445 118.424 119.914 -0.075 0.000 3.141 50 V HA 0.138 4.258 4.120 -0.000 0.000 0.265 50 V C 2.172 178.209 176.094 -0.095 0.000 1.126 50 V CA 1.855 64.127 62.300 -0.047 0.000 1.141 50 V CB -0.465 31.380 31.823 0.037 0.000 0.743 50 V HN 0.572 nan 8.190 nan 0.000 0.492 51 A N -0.251 122.491 122.820 -0.130 0.000 1.911 51 A HA 0.063 4.383 4.320 -0.000 0.000 0.212 51 A C 2.210 179.696 177.584 -0.165 0.000 1.189 51 A CA 1.531 53.482 52.037 -0.144 0.000 0.639 51 A CB -0.463 18.430 19.000 -0.178 0.000 0.839 51 A HN 0.430 nan 8.150 nan 0.000 0.449 52 V N 0.479 120.284 119.914 -0.182 0.000 2.358 52 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 52 V C 2.402 178.345 176.094 -0.252 0.000 1.047 52 V CA 1.884 64.065 62.300 -0.198 0.000 1.035 52 V CB -0.717 30.991 31.823 -0.190 0.000 0.658 52 V HN 0.538 nan 8.190 nan 0.000 0.452 53 I N -0.201 120.190 120.570 -0.299 0.000 2.142 53 I HA -0.308 3.862 4.170 -0.000 0.000 0.240 53 I C 2.698 178.564 176.117 -0.418 0.000 1.078 53 I CA 1.697 62.738 61.300 -0.433 0.000 1.343 53 I CB -0.400 37.277 38.000 -0.537 0.000 1.046 53 I HN 0.352 nan 8.210 nan 0.000 0.405 54 Q N 0.415 120.030 119.800 -0.309 0.000 2.291 54 Q HA -0.160 4.180 4.340 -0.000 0.000 0.206 54 Q C 2.278 178.162 176.000 -0.193 0.000 0.976 54 Q CA 1.347 57.016 55.803 -0.223 0.000 0.875 54 Q CB -0.165 28.513 28.738 -0.101 0.000 0.927 54 Q HN 0.589 nan 8.270 nan 0.000 0.450 55 A N 1.178 123.886 122.820 -0.188 0.000 1.823 55 A HA -0.147 4.173 4.320 -0.000 0.000 0.214 55 A C 2.042 179.526 177.584 -0.166 0.000 1.225 55 A CA 0.933 52.879 52.037 -0.150 0.000 0.604 55 A CB -0.899 18.016 19.000 -0.142 0.000 0.878 55 A HN 0.276 nan 8.150 nan 0.000 0.450 56 L N -0.293 120.808 121.223 -0.204 0.000 2.085 56 L HA -0.282 4.057 4.340 -0.000 0.000 0.218 56 L C 2.478 179.234 176.870 -0.191 0.000 1.080 56 L CA 1.638 56.358 54.840 -0.200 0.000 0.776 56 L CB -0.672 41.226 42.059 -0.268 0.000 0.891 56 L HN 0.414 nan 8.230 nan 0.000 0.437 57 I N -0.607 119.782 120.570 -0.301 0.000 2.493 57 I HA -0.254 3.916 4.170 -0.000 0.000 0.254 57 I C 1.901 177.934 176.117 -0.140 0.000 1.160 57 I CA 1.081 62.148 61.300 -0.388 0.000 1.445 57 I CB -0.298 37.279 38.000 -0.705 0.000 1.086 57 I HN 0.328 nan 8.210 nan 0.000 0.433 58 D N -0.065 120.273 120.400 -0.104 0.000 2.213 58 D HA -0.053 4.587 4.640 -0.000 0.000 0.205 58 D C 2.299 178.594 176.300 -0.009 0.000 0.961 58 D CA 0.807 54.788 54.000 -0.032 0.000 0.853 58 D CB 0.182 40.958 40.800 -0.040 0.000 0.967 58 D HN 0.094 nan 8.370 nan 0.000 0.496 59 V N 0.893 120.786 119.914 -0.034 0.000 2.216 59 V HA -0.203 3.917 4.120 -0.000 0.000 0.243 59 V C 2.685 178.782 176.094 0.005 0.000 1.044 59 V CA 1.107 63.391 62.300 -0.027 0.000 0.995 59 V CB -0.620 31.171 31.823 -0.054 0.000 0.633 59 V HN 0.011 nan 8.190 nan 0.000 0.446 60 V N -0.664 119.262 119.914 0.020 0.000 2.439 60 V HA -0.225 3.895 4.120 -0.000 0.000 0.253 60 V C 1.014 177.180 176.094 0.119 0.000 1.074 60 V CA 1.767 64.109 62.300 0.071 0.000 1.076 60 V CB -1.102 30.795 31.823 0.123 0.000 0.664 60 V HN 0.891 nan 8.190 nan 0.000 0.461 61 T N -1.483 113.170 114.554 0.166 0.000 0.541 61 T HA -0.236 4.114 4.350 -0.000 0.000 0.774 61 T C 0.637 175.475 174.700 0.230 0.000 0.992 61 T CA 0.565 62.774 62.100 0.181 0.000 4.077 61 T CB -0.427 68.491 68.868 0.083 0.000 2.303 61 T HN 0.617 nan 8.240 nan 0.000 0.398 62 E N 0.382 120.681 120.200 0.165 0.000 2.515 62 E HA -0.131 4.219 4.350 -0.000 0.000 0.201 62 E C 1.613 178.130 176.600 -0.139 0.000 1.071 62 E CA 0.633 57.003 56.400 -0.050 0.000 0.880 62 E CB 0.112 29.790 29.700 -0.038 0.000 0.828 62 E HN 0.425 nan 8.360 nan 0.000 0.540 63 E N -0.540 119.625 120.200 -0.059 0.000 2.190 63 E HA 0.015 4.365 4.350 -0.000 0.000 0.191 63 E C 1.131 177.664 176.600 -0.111 0.000 0.978 63 E CA 0.317 56.663 56.400 -0.090 0.000 0.839 63 E CB -0.111 29.567 29.700 -0.036 0.000 0.787 63 E HN 0.162 nan 8.360 nan 0.000 0.473 64 G N 0.304 109.083 108.800 -0.036 0.000 2.508 64 G HA2 0.326 4.286 3.960 -0.000 0.000 0.278 64 G HA3 0.326 4.286 3.960 -0.000 0.000 0.278 64 G C -0.513 174.369 174.900 -0.030 0.000 1.389 64 G CA -0.078 45.022 45.100 -0.001 0.000 1.050 64 G HN 0.003 nan 8.290 nan 0.000 0.522 65 T N 0.293 114.885 114.554 0.062 0.000 3.109 65 T HA 0.357 4.707 4.350 -0.000 0.000 0.311 65 T C -0.446 174.366 174.700 0.186 0.000 1.011 65 T CA -0.178 61.974 62.100 0.087 0.000 1.026 65 T CB 0.945 69.849 68.868 0.060 0.000 1.047 65 T HN 0.342 nan 8.240 nan 0.000 0.448 66 I N 3.582 124.349 120.570 0.328 0.000 2.315 66 I HA 0.523 4.692 4.170 -0.000 0.000 0.291 66 I C -0.342 175.962 176.117 0.313 0.000 1.006 66 I CA -0.772 60.705 61.300 0.296 0.000 1.265 66 I CB 1.275 39.494 38.000 0.364 0.000 1.387 66 I HN 0.227 nan 8.210 nan 0.000 0.475 67 V N 7.629 127.652 119.914 0.182 0.000 2.680 67 V HA 0.560 4.680 4.120 -0.000 0.000 0.309 67 V C -0.137 176.049 176.094 0.152 0.000 1.052 67 V CA -0.540 61.885 62.300 0.209 0.000 0.908 67 V CB 2.238 34.137 31.823 0.127 0.000 1.001 67 V HN 0.684 nan 8.190 nan 0.000 0.431 68 M N 5.727 125.479 119.600 0.254 0.000 2.433 68 M HA 0.471 4.951 4.480 -0.000 0.000 0.290 68 M C -2.960 173.450 176.300 0.184 0.000 1.173 68 M CA -1.613 53.765 55.300 0.131 0.000 0.905 68 M CB 3.695 36.340 32.600 0.075 0.000 1.692 68 M HN 0.360 nan 8.290 nan 0.000 0.462 69 P HA 0.141 nan 4.420 nan 0.000 0.276 69 P C -0.640 176.567 177.300 -0.155 0.000 1.230 69 P CA -0.199 62.725 63.100 -0.294 0.000 0.776 69 P CB 0.710 32.244 31.700 -0.277 0.000 0.888 70 S N 1.071 116.663 115.700 -0.181 0.000 2.617 70 S HA 0.154 4.624 4.470 -0.000 0.000 0.237 70 S C 0.167 174.749 174.600 -0.030 0.000 1.142 70 S CA -0.680 57.501 58.200 -0.032 0.000 1.167 70 S CB -0.342 62.892 63.200 0.058 0.000 1.068 70 S HN 0.353 nan 8.310 nan 0.000 0.470 71 Q N 1.800 121.558 119.800 -0.070 0.000 2.386 71 Q HA 0.271 4.611 4.340 -0.000 0.000 0.282 71 Q C 0.109 176.112 176.000 0.005 0.000 1.050 71 Q CA 0.433 56.219 55.803 -0.030 0.000 0.918 71 Q CB 0.499 29.250 28.738 0.021 0.000 1.266 71 Q HN 0.738 nan 8.270 nan 0.000 0.423 72 S N -0.787 114.906 115.700 -0.013 0.000 2.472 72 S HA 0.181 4.651 4.470 -0.000 0.000 0.191 72 S C 0.249 174.833 174.600 -0.026 0.000 1.244 72 S CA -0.643 57.569 58.200 0.020 0.000 1.227 72 S CB 0.121 63.392 63.200 0.118 0.000 1.381 72 S HN 0.392 nan 8.310 nan 0.000 0.394 73 V N 0.981 120.863 119.914 -0.052 0.000 3.330 73 V HA -0.068 4.052 4.120 -0.000 0.000 0.273 73 V C 1.863 177.947 176.094 -0.017 0.000 1.179 73 V CA 1.504 63.767 62.300 -0.061 0.000 1.174 73 V CB -1.247 30.566 31.823 -0.017 0.000 0.794 73 V HN 0.590 nan 8.190 nan 0.000 0.527 74 E N 0.040 120.221 120.200 -0.031 0.000 2.427 74 E HA 0.032 4.382 4.350 -0.000 0.000 0.196 74 E C 0.763 177.459 176.600 0.160 0.000 1.028 74 E CA 0.173 56.526 56.400 -0.078 0.000 0.864 74 E CB -0.052 29.557 29.700 -0.152 0.000 0.813 74 E HN 0.420 nan 8.360 nan 0.000 0.514 75 L N 1.400 122.716 121.223 0.155 0.000 2.727 75 L HA 0.172 4.512 4.340 -0.000 0.000 0.237 75 L C -0.104 176.878 176.870 0.186 0.000 1.370 75 L CA -0.095 54.871 54.840 0.210 0.000 1.248 75 L CB -0.734 41.399 42.059 0.124 0.000 1.556 75 L HN -0.036 nan 8.230 nan 0.000 0.420 76 S N -3.069 112.867 115.700 0.394 0.000 2.704 76 S HA 0.444 4.914 4.470 -0.000 0.000 0.296 76 S C -0.645 174.194 174.600 0.398 0.000 1.138 76 S CA -1.086 57.300 58.200 0.310 0.000 0.875 76 S CB 1.673 65.046 63.200 0.289 0.000 1.151 76 S HN 0.183 nan 8.310 nan 0.000 0.500 77 D N 2.216 122.737 120.400 0.201 0.000 2.434 77 D HA 0.147 4.787 4.640 -0.000 0.000 0.252 77 D C -1.141 174.753 176.300 -0.677 0.000 1.185 77 D CA -1.452 52.532 54.000 -0.027 0.000 0.886 77 D CB 1.174 41.955 40.800 -0.032 0.000 1.148 77 D HN 0.268 nan 8.370 nan 0.000 0.483 78 P HA -0.176 nan 4.420 nan 0.000 0.223 78 P C 1.064 177.425 177.300 -1.566 0.000 1.144 78 P CA 1.155 62.974 63.100 -2.135 0.000 0.783 78 P CB 0.100 30.803 31.700 -1.662 0.000 0.771 79 K N 0.705 120.168 120.400 -1.562 0.000 2.209 79 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 79 K C 1.815 177.998 176.600 -0.694 0.000 1.048 79 K CA 1.293 56.585 56.287 -1.658 0.000 0.940 79 K CB -0.976 30.826 32.500 -1.162 0.000 0.729 79 K HN 0.208 nan 8.250 nan 0.000 0.451 80 E N -1.359 118.575 120.200 -0.443 0.000 2.474 80 E HA 0.047 4.397 4.350 -0.000 0.000 0.195 80 E C -0.506 176.176 176.600 0.136 0.000 1.039 80 E CA -0.458 55.878 56.400 -0.107 0.000 0.881 80 E CB 0.044 29.715 29.700 -0.047 0.000 0.970 80 E HN 0.619 nan 8.360 nan 0.000 0.486 81 W N 0.792 122.030 121.300 -0.103 0.000 2.170 81 W HA 0.384 5.044 4.660 -0.000 0.000 0.336 81 W C 1.413 177.941 176.519 0.015 0.000 1.283 81 W CA -0.068 57.265 57.345 -0.021 0.000 1.224 81 W CB 0.587 30.050 29.460 0.006 0.000 1.132 81 W HN 0.029 nan 8.180 nan 0.000 0.571 82 G N -0.524 108.417 108.800 0.235 0.000 3.934 82 G HA2 0.118 4.078 3.960 -0.000 0.000 0.212 82 G HA3 0.118 4.078 3.960 -0.000 0.000 0.212 82 G C -0.083 174.874 174.900 0.095 0.000 1.126 82 G CA 0.157 45.347 45.100 0.150 0.000 0.877 82 G HN 0.607 nan 8.290 nan 0.000 0.556 83 N N 1.891 120.628 118.700 0.061 0.000 2.765 83 N HA 0.642 5.382 4.740 -0.000 0.000 0.277 83 N C -1.789 173.713 175.510 -0.014 0.000 1.750 83 N CA -0.946 52.118 53.050 0.023 0.000 0.827 83 N CB 0.816 39.311 38.487 0.014 0.000 1.200 83 N HN 0.279 nan 8.380 nan 0.000 0.494 84 P HA 0.660 nan 4.420 nan 0.000 0.281 84 P C -2.904 174.469 177.300 0.122 0.000 1.281 84 P CA -1.134 62.001 63.100 0.057 0.000 0.811 84 P CB 1.225 32.956 31.700 0.053 0.000 1.154 85 P HA 0.341 nan 4.420 nan 0.000 0.302 85 P C -0.761 176.672 177.300 0.222 0.000 1.301 85 P CA -0.321 62.902 63.100 0.206 0.000 0.745 85 P CB 0.382 32.163 31.700 0.135 0.000 1.331 86 V N -0.860 119.184 119.914 0.217 0.000 2.950 86 V HA 0.239 4.359 4.120 -0.000 0.000 0.295 86 V C -2.577 173.457 176.094 -0.100 0.000 1.297 86 V CA -1.492 60.860 62.300 0.087 0.000 0.962 86 V CB 1.884 33.978 31.823 0.452 0.000 1.081 86 V HN 0.436 nan 8.190 nan 0.000 0.432 87 P HA -0.027 nan 4.420 nan 0.000 0.263 87 P C 0.702 177.641 177.300 -0.602 0.000 1.168 87 P CA 0.541 63.214 63.100 -0.712 0.000 0.759 87 P CB 0.539 31.462 31.700 -1.295 0.000 0.782 88 E N 2.025 121.777 120.200 -0.747 0.000 2.268 88 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 88 E C 0.784 176.829 176.600 -0.925 0.000 0.995 88 E CA 1.121 56.633 56.400 -1.480 0.000 0.836 88 E CB -0.033 28.915 29.700 -1.253 0.000 0.763 88 E HN 0.384 nan 8.360 nan 0.000 0.491 89 E N -0.710 119.229 120.200 -0.436 0.000 2.478 89 E HA -0.125 4.224 4.350 -0.000 0.000 0.198 89 E C 0.505 177.216 176.600 0.185 0.000 1.046 89 E CA 0.670 57.005 56.400 -0.109 0.000 0.870 89 E CB -0.119 29.583 29.700 0.002 0.000 0.818 89 E HN 0.501 nan 8.360 nan 0.000 0.527 90 W N -1.359 119.850 121.300 -0.152 0.000 3.013 90 W HA 0.154 4.814 4.660 -0.000 0.000 0.280 90 W C 0.844 177.417 176.519 0.089 0.000 1.249 90 W CA -0.996 56.347 57.345 -0.003 0.000 1.577 90 W CB -0.837 28.668 29.460 0.074 0.000 1.057 90 W HN 0.136 nan 8.180 nan 0.000 0.613 91 W N 1.551 122.882 121.300 0.051 0.000 2.317 91 W HA -0.196 4.464 4.660 -0.000 0.000 0.318 91 W C 1.779 178.182 176.519 -0.193 0.000 1.227 91 W CA 1.240 58.507 57.345 -0.129 0.000 1.269 91 W CB -1.566 27.798 29.460 -0.160 0.000 1.155 91 W HN -0.068 nan 8.180 nan 0.000 0.484 92 D N -0.357 120.102 120.400 0.098 0.000 2.117 92 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 92 D C 2.208 178.458 176.300 -0.084 0.000 0.982 92 D CA 1.344 55.316 54.000 -0.048 0.000 0.828 92 D CB -0.583 40.199 40.800 -0.031 0.000 0.967 92 D HN 0.160 nan 8.370 nan 0.000 0.464 93 I N 0.868 121.421 120.570 -0.028 0.000 2.493 93 I HA -0.187 3.983 4.170 -0.000 0.000 0.254 93 I C 2.105 178.185 176.117 -0.061 0.000 1.160 93 I CA 0.675 61.944 61.300 -0.052 0.000 1.445 93 I CB 0.113 38.079 38.000 -0.058 0.000 1.086 93 I HN -0.097 nan 8.210 nan 0.000 0.433 94 I N 0.289 120.835 120.570 -0.040 0.000 2.286 94 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 94 I C 2.607 178.638 176.117 -0.143 0.000 1.104 94 I CA 0.876 62.156 61.300 -0.033 0.000 1.397 94 I CB -0.278 37.722 38.000 -0.000 0.000 1.072 94 I HN 0.121 nan 8.210 nan 0.000 0.417 95 R N 0.637 120.923 120.500 -0.357 0.000 2.092 95 R HA -0.183 4.157 4.340 -0.000 0.000 0.231 95 R C 2.370 178.402 176.300 -0.447 0.000 1.119 95 R CA 1.260 56.887 56.100 -0.790 0.000 0.970 95 R CB -0.127 29.546 30.300 -1.044 0.000 0.864 95 R HN 0.264 nan 8.270 nan 0.000 0.440 96 E N -0.126 119.927 120.200 -0.245 0.000 2.072 96 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 96 E C 1.178 177.760 176.600 -0.029 0.000 0.982 96 E CA 1.710 58.042 56.400 -0.113 0.000 0.803 96 E CB 0.087 29.732 29.700 -0.091 0.000 0.755 96 E HN 0.372 nan 8.360 nan 0.000 0.453 97 S N -0.479 115.209 115.700 -0.021 0.000 2.540 97 S HA 0.185 4.655 4.470 -0.000 0.000 0.218 97 S C 1.097 175.736 174.600 0.066 0.000 0.977 97 S CA -0.417 57.794 58.200 0.017 0.000 0.918 97 S CB -0.239 62.958 63.200 -0.006 0.000 0.806 97 S HN 0.128 nan 8.310 nan 0.000 0.496 98 M N 3.282 122.946 119.600 0.105 0.000 2.303 98 M HA 0.226 4.706 4.480 -0.000 0.000 0.350 98 M C -2.618 173.795 176.300 0.189 0.000 1.518 98 M CA -1.773 53.639 55.300 0.186 0.000 1.070 98 M CB 0.427 33.209 32.600 0.304 0.000 1.910 98 M HN -0.014 nan 8.290 nan 0.000 0.458 99 P HA 0.106 nan 4.420 nan 0.000 0.267 99 P C -1.070 176.338 177.300 0.179 0.000 1.205 99 P CA -0.146 63.045 63.100 0.152 0.000 0.765 99 P CB 0.587 32.367 31.700 0.132 0.000 0.828 100 A N 3.896 126.813 122.820 0.161 0.000 2.448 100 A HA 0.104 4.424 4.320 -0.000 0.000 0.239 100 A C -0.201 177.452 177.584 0.115 0.000 1.080 100 A CA -0.050 52.069 52.037 0.137 0.000 0.779 100 A CB -0.403 18.659 19.000 0.104 0.000 1.026 100 A HN 0.590 nan 8.150 nan 0.000 0.499 101 Y N 1.722 121.999 120.300 -0.038 0.000 2.379 101 Y HA 0.355 4.904 4.550 -0.000 0.000 0.337 101 Y C 0.288 176.062 175.900 -0.210 0.000 1.238 101 Y CA 0.376 58.410 58.100 -0.110 0.000 1.405 101 Y CB 0.582 38.956 38.460 -0.144 0.000 1.310 101 Y HN 0.698 nan 8.280 nan 0.000 0.569 102 N N 2.723 120.591 118.700 -1.387 0.000 2.812 102 N HA -0.016 4.724 4.740 -0.000 0.000 0.262 102 N C 0.053 174.751 175.510 -1.353 0.000 1.241 102 N CA 0.453 52.786 53.050 -1.194 0.000 0.854 102 N CB 1.212 38.872 38.487 -1.379 0.000 1.506 102 N HN 0.831 nan 8.380 nan 0.000 0.576 103 S N 2.953 118.055 115.700 -0.997 0.000 2.428 103 S HA -0.234 4.236 4.470 -0.000 0.000 0.240 103 S C 1.141 175.547 174.600 -0.323 0.000 1.036 103 S CA 1.603 59.539 58.200 -0.441 0.000 1.009 103 S CB -0.357 62.855 63.200 0.019 0.000 0.803 103 S HN 0.663 nan 8.310 nan 0.000 0.486 104 N N 0.461 118.939 118.700 -0.370 0.000 2.396 104 N HA 0.046 4.786 4.740 -0.000 0.000 0.180 104 N C 1.216 176.680 175.510 -0.077 0.000 1.028 104 N CA 1.358 54.302 53.050 -0.177 0.000 0.893 104 N CB -0.082 38.354 38.487 -0.086 0.000 0.967 104 N HN 0.946 nan 8.380 nan 0.000 0.440 105 Y N -4.112 116.098 120.300 -0.151 0.000 2.491 105 Y HA 0.395 4.945 4.550 -0.000 0.000 0.276 105 Y C -0.072 175.759 175.900 -0.116 0.000 1.041 105 Y CA -0.676 57.358 58.100 -0.110 0.000 1.191 105 Y CB -0.507 37.901 38.460 -0.087 0.000 1.365 105 Y HN -0.328 nan 8.280 nan 0.000 0.566 106 T N 6.962 121.413 114.554 -0.171 0.000 2.758 106 T HA 0.126 4.476 4.350 -0.000 0.000 0.281 106 T C -2.338 172.373 174.700 0.019 0.000 0.963 106 T CA -0.582 61.488 62.100 -0.051 0.000 1.201 106 T CB 0.376 69.094 68.868 -0.250 0.000 0.906 106 T HN 0.202 nan 8.240 nan 0.000 0.528 107 P HA 0.078 nan 4.420 nan 0.000 0.270 107 P C 0.192 177.525 177.300 0.055 0.000 1.223 107 P CA -0.399 62.734 63.100 0.055 0.000 0.785 107 P CB 0.339 32.069 31.700 0.051 0.000 0.923 108 T N -1.344 113.239 114.554 0.048 0.000 2.904 108 T HA 0.207 4.557 4.350 -0.000 0.000 0.290 108 T C 0.481 175.197 174.700 0.027 0.000 1.018 108 T CA -0.503 61.622 62.100 0.042 0.000 1.075 108 T CB -0.328 68.564 68.868 0.039 0.000 0.986 108 T HN 0.302 nan 8.240 nan 0.000 0.523 109 T N 1.728 116.293 114.554 0.019 0.000 2.906 109 T HA 0.364 4.714 4.350 -0.000 0.000 0.320 109 T C 2.076 176.781 174.700 0.009 0.000 1.088 109 T CA 0.084 62.186 62.100 0.005 0.000 1.120 109 T CB 0.364 69.233 68.868 0.003 0.000 1.000 109 T HN 0.840 nan 8.240 nan 0.000 0.550 110 R N 1.712 122.213 120.500 0.001 0.000 2.083 110 R HA -0.033 4.307 4.340 -0.000 0.000 0.237 110 R C 2.725 179.033 176.300 0.013 0.000 1.137 110 R CA 2.167 58.271 56.100 0.006 0.000 0.951 110 R CB -1.902 28.398 30.300 -0.000 0.000 0.851 110 R HN 0.846 nan 8.270 nan 0.000 0.434 111 G N 0.305 109.115 108.800 0.017 0.000 2.479 111 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 111 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 111 G C 1.586 176.505 174.900 0.032 0.000 1.115 111 G CA 1.032 46.148 45.100 0.027 0.000 0.757 111 G HN 0.444 nan 8.290 nan 0.000 0.560 112 M N 0.499 120.116 119.600 0.029 0.000 2.358 112 M HA 0.139 4.619 4.480 -0.000 0.000 0.264 112 M C 1.470 177.779 176.300 0.014 0.000 1.064 112 M CA 1.085 56.400 55.300 0.025 0.000 1.093 112 M CB -1.624 30.986 32.600 0.016 0.000 1.401 112 M HN 0.429 nan 8.290 nan 0.000 0.440 113 G N -0.144 108.664 108.800 0.012 0.000 2.662 113 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.686 113 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.686 113 G C -0.058 174.843 174.900 0.001 0.000 1.271 113 G CA -0.219 44.883 45.100 0.003 0.000 0.816 113 G HN 0.335 nan 8.290 nan 0.000 0.608 114 Q N -0.604 119.192 119.800 -0.006 0.000 2.230 114 Q HA 0.067 4.407 4.340 -0.000 0.000 0.202 114 Q C 2.743 178.736 176.000 -0.010 0.000 0.963 114 Q CA 1.366 57.166 55.803 -0.005 0.000 0.866 114 Q CB -0.061 28.670 28.738 -0.012 0.000 0.931 114 Q HN 0.682 nan 8.270 nan 0.000 0.452 115 I N -0.353 120.196 120.570 -0.035 0.000 2.315 115 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 115 I C 2.025 178.138 176.117 -0.007 0.000 1.117 115 I CA 0.735 62.000 61.300 -0.059 0.000 1.404 115 I CB -0.123 37.803 38.000 -0.124 0.000 1.071 115 I HN 0.039 nan 8.210 nan 0.000 0.419 116 V N 0.231 120.152 119.914 0.011 0.000 2.453 116 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 116 V C 2.481 178.643 176.094 0.114 0.000 1.048 116 V CA 1.492 63.841 62.300 0.082 0.000 1.049 116 V CB -0.582 31.266 31.823 0.042 0.000 0.672 116 V HN 0.355 nan 8.190 nan 0.000 0.457 117 E N -0.007 120.235 120.200 0.070 0.000 2.153 117 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 117 E C 2.012 178.662 176.600 0.084 0.000 0.988 117 E CA 1.083 57.523 56.400 0.067 0.000 0.811 117 E CB -0.164 29.563 29.700 0.045 0.000 0.746 117 E HN 0.488 nan 8.360 nan 0.000 0.466 118 L N -0.437 120.844 121.223 0.095 0.000 2.127 118 L HA 0.004 4.344 4.340 -0.000 0.000 0.203 118 L C 2.113 179.097 176.870 0.189 0.000 1.080 118 L CA 1.162 56.073 54.840 0.119 0.000 0.768 118 L CB -0.730 41.384 42.059 0.093 0.000 0.924 118 L HN -0.008 nan 8.230 nan 0.000 0.444 119 F N 1.739 121.687 119.950 -0.002 0.000 2.161 119 F HA -0.235 4.292 4.527 -0.000 0.000 0.300 119 F C 2.639 178.489 175.800 0.084 0.000 1.089 119 F CA 2.024 60.017 58.000 -0.012 0.000 1.282 119 F CB -0.378 38.571 39.000 -0.085 0.000 1.010 119 F HN 0.277 nan 8.300 nan 0.000 0.485 120 R N 0.035 120.584 120.500 0.080 0.000 2.293 120 R HA -0.066 4.274 4.340 -0.000 0.000 0.219 120 R C 0.886 177.174 176.300 -0.021 0.000 1.091 120 R CA 1.514 57.610 56.100 -0.006 0.000 1.004 120 R CB -0.899 29.437 30.300 0.059 0.000 0.865 120 R HN 0.376 nan 8.270 nan 0.000 0.469 121 S N -1.535 114.177 115.700 0.019 0.000 2.855 121 S HA 0.136 4.606 4.470 -0.000 0.000 0.249 121 S C -0.599 174.025 174.600 0.039 0.000 1.033 121 S CA -0.977 57.236 58.200 0.021 0.000 1.038 121 S CB -0.178 63.041 63.200 0.032 0.000 0.960 121 S HN 0.355 nan 8.310 nan 0.000 0.548 122 Y N 3.390 123.623 120.300 -0.111 0.000 2.299 122 Y HA 0.465 5.015 4.550 -0.000 0.000 0.326 122 Y C -2.727 173.126 175.900 -0.078 0.000 1.164 122 Y CA -1.877 56.167 58.100 -0.092 0.000 1.234 122 Y CB 0.563 38.956 38.460 -0.112 0.000 1.219 122 Y HN 0.080 nan 8.280 nan 0.000 0.497 123 P HA -0.075 nan 4.420 nan 0.000 0.261 123 P C -0.386 176.996 177.300 0.137 0.000 1.173 123 P CA 1.152 64.173 63.100 -0.131 0.000 0.760 123 P CB 0.411 31.953 31.700 -0.264 0.000 0.783 124 E N -0.978 119.302 120.200 0.133 0.000 4.280 124 E HA -0.139 4.211 4.350 -0.000 0.000 0.363 124 E C 0.081 176.784 176.600 0.171 0.000 0.588 124 E CA 0.676 57.190 56.400 0.191 0.000 1.520 124 E CB -1.896 28.044 29.700 0.399 0.000 1.861 124 E HN 0.276 nan 8.360 nan 0.000 0.402 125 V N 2.848 122.859 119.914 0.162 0.000 2.655 125 V HA 0.151 4.271 4.120 -0.000 0.000 0.300 125 V C 0.861 176.944 176.094 -0.018 0.000 1.044 125 V CA 0.549 62.846 62.300 -0.005 0.000 1.095 125 V CB 1.109 32.715 31.823 -0.363 0.000 0.952 125 V HN 0.003 nan 8.190 nan 0.000 0.485 126 K N 3.577 123.978 120.400 0.003 0.000 2.295 126 K HA 0.637 4.957 4.320 -0.000 0.000 0.239 126 K C -0.616 176.020 176.600 0.060 0.000 0.991 126 K CA -0.934 55.369 56.287 0.027 0.000 0.845 126 K CB 2.456 34.977 32.500 0.035 0.000 1.197 126 K HN 0.601 nan 8.250 nan 0.000 0.441 127 R N 0.462 121.009 120.500 0.079 0.000 2.575 127 R HA 0.249 4.589 4.340 -0.000 0.000 0.293 127 R C -0.360 176.043 176.300 0.171 0.000 0.983 127 R CA -0.343 55.836 56.100 0.131 0.000 0.887 127 R CB 1.483 31.848 30.300 0.109 0.000 1.184 127 R HN 0.876 nan 8.270 nan 0.000 0.445 128 S N 1.851 117.699 115.700 0.247 0.000 2.585 128 S HA 0.016 4.486 4.470 -0.000 0.000 0.273 128 S C 0.488 175.233 174.600 0.241 0.000 1.339 128 S CA -0.494 57.883 58.200 0.295 0.000 1.028 128 S CB 1.102 64.619 63.200 0.528 0.000 0.906 128 S HN 0.710 nan 8.310 nan 0.000 0.528 129 N N 0.920 119.716 118.700 0.161 0.000 2.484 129 N HA 0.029 4.769 4.740 -0.000 0.000 0.245 129 N C -0.484 174.882 175.510 -0.239 0.000 1.184 129 N CA -0.094 52.999 53.050 0.071 0.000 0.884 129 N CB -0.553 37.968 38.487 0.057 0.000 1.182 129 N HN 0.734 nan 8.380 nan 0.000 0.493 130 H N 0.519 119.265 119.070 -0.540 0.000 2.489 130 H HA 0.239 4.795 4.556 -0.000 0.000 0.322 130 H C -1.909 172.718 175.328 -1.169 0.000 1.091 130 H CA -1.805 53.738 56.048 -0.842 0.000 1.291 130 H CB 1.969 31.071 29.762 -1.100 0.000 1.436 130 H HN 0.150 nan 8.280 nan 0.000 0.480 131 P HA -0.025 nan 4.420 nan 0.000 0.242 131 P C -0.047 176.929 177.300 -0.541 0.000 1.197 131 P CA 0.787 63.169 63.100 -1.196 0.000 0.765 131 P CB 0.816 32.097 31.700 -0.699 0.000 0.936 132 N N -2.002 116.538 118.700 -0.266 0.000 2.268 132 N HA 0.064 4.804 4.740 -0.000 0.000 0.256 132 N C -0.063 175.191 175.510 -0.427 0.000 1.090 132 N CA 0.284 53.115 53.050 -0.363 0.000 0.806 132 N CB 0.087 38.205 38.487 -0.614 0.000 1.644 132 N HN -0.035 nan 8.380 nan 0.000 0.544 133 Y N 1.415 121.689 120.300 -0.044 0.000 2.774 133 Y HA 0.446 4.996 4.550 -0.000 0.000 0.305 133 Y C 0.521 176.338 175.900 -0.138 0.000 1.067 133 Y CA -1.377 56.597 58.100 -0.209 0.000 1.304 133 Y CB -0.524 37.770 38.460 -0.276 0.000 1.209 133 Y HN -0.079 nan 8.280 nan 0.000 0.543 134 S N -0.500 115.211 115.700 0.018 0.000 2.596 134 S HA 0.501 4.971 4.470 -0.000 0.000 0.260 134 S C -0.598 173.983 174.600 -0.031 0.000 1.336 134 S CA -0.235 58.059 58.200 0.158 0.000 0.993 134 S CB 0.855 64.136 63.200 0.135 0.000 0.923 134 S HN 0.174 nan 8.310 nan 0.000 0.567 135 F N -1.033 119.048 119.950 0.219 0.000 2.603 135 F HA 0.620 5.147 4.527 -0.000 0.000 0.317 135 F C -0.186 175.704 175.800 0.150 0.000 1.066 135 F CA -1.002 57.090 58.000 0.155 0.000 0.941 135 F CB 2.270 41.334 39.000 0.108 0.000 1.291 135 F HN 0.638 nan 8.300 nan 0.000 0.472 136 V N -0.160 119.960 119.914 0.344 0.000 2.769 136 V HA 1.015 5.135 4.120 -0.000 0.000 0.312 136 V C -0.903 175.374 176.094 0.306 0.000 1.061 136 V CA -0.984 61.468 62.300 0.253 0.000 0.931 136 V CB 1.189 33.124 31.823 0.185 0.000 1.010 136 V HN 1.035 nan 8.190 nan 0.000 0.433 137 A N 2.711 125.664 122.820 0.222 0.000 2.515 137 A HA 0.869 5.189 4.320 -0.000 0.000 0.298 137 A C -1.867 175.869 177.584 0.254 0.000 1.059 137 A CA -0.538 51.658 52.037 0.265 0.000 0.698 137 A CB 1.810 20.913 19.000 0.171 0.000 1.289 137 A HN 1.523 nan 8.150 nan 0.000 0.404 138 W N 1.464 122.866 121.300 0.169 0.000 2.839 138 W HA 0.605 5.265 4.660 -0.000 0.000 0.334 138 W C 0.209 176.791 176.519 0.104 0.000 1.064 138 W CA 0.857 58.279 57.345 0.129 0.000 1.236 138 W CB 1.876 31.500 29.460 0.273 0.000 1.405 138 W HN 1.833 nan 8.180 nan 0.000 0.478 139 G N 1.648 109.974 108.800 -0.789 0.000 2.302 139 G HA2 0.289 4.249 3.960 -0.000 0.000 0.276 139 G HA3 0.289 4.249 3.960 -0.000 0.000 0.276 139 G C 0.062 174.677 174.900 -0.474 0.000 1.316 139 G CA 0.262 44.947 45.100 -0.692 0.000 0.988 139 G HN 0.849 nan 8.290 nan 0.000 0.479 140 K N -1.131 119.024 120.400 -0.409 0.000 2.098 140 K HA 0.211 4.530 4.320 -0.000 0.000 0.203 140 K C 1.774 178.238 176.600 -0.227 0.000 1.051 140 K CA 2.047 58.115 56.287 -0.365 0.000 0.957 140 K CB -0.678 31.526 32.500 -0.494 0.000 0.738 140 K HN 0.813 nan 8.250 nan 0.000 0.447 141 H N 0.533 119.556 119.070 -0.079 0.000 2.568 141 H HA 0.131 4.686 4.556 -0.000 0.000 0.302 141 H C 1.760 177.065 175.328 -0.040 0.000 1.065 141 H CA 0.067 56.085 56.048 -0.050 0.000 1.140 141 H CB 0.510 30.252 29.762 -0.033 0.000 1.474 141 H HN 0.604 nan 8.280 nan 0.000 0.545 142 K N 0.572 120.987 120.400 0.025 0.000 2.057 142 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 142 K C 0.948 177.570 176.600 0.036 0.000 1.050 142 K CA 1.698 58.003 56.287 0.029 0.000 0.935 142 K CB -0.008 32.484 32.500 -0.013 0.000 0.715 142 K HN 0.160 nan 8.250 nan 0.000 0.439 143 N N 1.495 120.208 118.700 0.022 0.000 2.080 143 N HA -0.138 4.602 4.740 -0.000 0.000 0.189 143 N C 2.138 177.663 175.510 0.025 0.000 1.036 143 N CA 2.574 55.639 53.050 0.024 0.000 0.846 143 N CB -0.578 37.917 38.487 0.013 0.000 1.015 143 N HN 0.464 nan 8.380 nan 0.000 0.423 144 K N 0.829 121.245 120.400 0.026 0.000 2.360 144 K HA 0.057 4.377 4.320 -0.000 0.000 0.201 144 K C 1.652 178.246 176.600 -0.011 0.000 1.046 144 K CA 1.049 57.338 56.287 0.004 0.000 0.945 144 K CB -0.996 31.496 32.500 -0.012 0.000 0.750 144 K HN 0.342 nan 8.250 nan 0.000 0.464 145 I N -0.875 119.695 120.570 0.001 0.000 3.783 145 I HA 0.133 4.303 4.170 -0.000 0.000 0.310 145 I C 1.533 177.630 176.117 -0.033 0.000 1.274 145 I CA 0.381 61.662 61.300 -0.031 0.000 1.294 145 I CB 0.473 38.463 38.000 -0.017 0.000 1.051 145 I HN 0.141 nan 8.210 nan 0.000 0.435 146 L N -0.648 120.585 121.223 0.017 0.000 2.902 146 L HA 0.132 4.471 4.340 -0.000 0.000 0.254 146 L C 2.047 178.963 176.870 0.076 0.000 1.115 146 L CA 0.025 54.901 54.840 0.061 0.000 0.947 146 L CB -0.423 41.698 42.059 0.104 0.000 1.369 146 L HN 0.185 nan 8.230 nan 0.000 0.538 147 N N 2.507 121.236 118.700 0.049 0.000 2.157 147 N HA -0.266 4.474 4.740 -0.000 0.000 0.198 147 N C 0.577 176.127 175.510 0.066 0.000 0.987 147 N CA 2.292 55.370 53.050 0.047 0.000 0.899 147 N CB -0.008 38.495 38.487 0.028 0.000 1.077 147 N HN 0.588 nan 8.380 nan 0.000 0.586 148 Q N -1.177 118.661 119.800 0.064 0.000 2.306 148 Q HA 0.448 4.788 4.340 -0.000 0.000 0.265 148 Q C -1.231 174.860 176.000 0.151 0.000 1.022 148 Q CA -0.717 55.140 55.803 0.090 0.000 0.853 148 Q CB 1.574 30.349 28.738 0.061 0.000 1.327 148 Q HN 0.436 nan 8.270 nan 0.000 0.449 149 H N 1.589 120.692 119.070 0.056 0.000 3.139 149 H HA 0.260 4.816 4.556 -0.000 0.000 0.322 149 H C -2.647 172.733 175.328 0.088 0.000 1.345 149 H CA -1.872 54.231 56.048 0.091 0.000 1.637 149 H CB 1.413 31.252 29.762 0.128 0.000 1.959 149 H HN 0.683 nan 8.280 nan 0.000 0.586 150 P HA -0.040 nan 4.420 nan 0.000 0.271 150 P C 0.972 178.352 177.300 0.134 0.000 1.216 150 P CA -0.389 62.798 63.100 0.147 0.000 0.771 150 P CB 1.849 33.643 31.700 0.157 0.000 0.864 151 L N 3.250 124.399 121.223 -0.122 0.000 2.012 151 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 151 L C 1.069 177.781 176.870 -0.263 0.000 1.073 151 L CA 1.653 56.233 54.840 -0.433 0.000 0.748 151 L CB -1.064 40.607 42.059 -0.647 0.000 0.891 151 L HN 0.490 nan 8.230 nan 0.000 0.431 152 E N 0.095 120.202 120.200 -0.155 0.000 2.406 152 E HA -0.021 4.328 4.350 -0.000 0.000 0.258 152 E C -0.606 176.019 176.600 0.042 0.000 1.043 152 E CA 0.104 56.402 56.400 -0.170 0.000 0.929 152 E CB -0.426 29.178 29.700 -0.159 0.000 0.969 152 E HN 0.308 nan 8.360 nan 0.000 0.462 153 F N 2.453 122.612 119.950 0.349 0.000 2.890 153 F HA -0.219 4.308 4.527 -0.000 0.000 0.333 153 F C 1.485 177.554 175.800 0.447 0.000 1.012 153 F CA -0.066 58.218 58.000 0.474 0.000 1.090 153 F CB -1.597 37.719 39.000 0.526 0.000 1.281 153 F HN 0.778 nan 8.300 nan 0.000 0.786 154 G N 0.648 109.755 108.800 0.512 0.000 2.596 154 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.223 154 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.223 154 G C 0.722 175.796 174.900 0.291 0.000 1.120 154 G CA 1.452 46.714 45.100 0.269 0.000 0.752 154 G HN 0.610 nan 8.290 nan 0.000 0.596 155 L N -1.822 119.496 121.223 0.158 0.000 2.529 155 L HA 0.852 5.191 4.340 -0.000 0.000 0.246 155 L C 0.127 176.609 176.870 -0.646 0.000 1.394 155 L CA -0.653 54.130 54.840 -0.095 0.000 0.906 155 L CB 0.898 42.928 42.059 -0.049 0.000 1.170 155 L HN 0.148 nan 8.230 nan 0.000 0.501 156 G N -0.861 107.526 108.800 -0.688 0.000 2.749 156 G HA2 0.542 4.502 3.960 -0.000 0.000 0.300 156 G HA3 0.542 4.502 3.960 -0.000 0.000 0.300 156 G C -1.145 173.529 174.900 -0.377 0.000 1.352 156 G CA -0.756 43.687 45.100 -1.096 0.000 0.789 156 G HN 0.174 nan 8.290 nan 0.000 0.509 157 E N 0.235 120.292 120.200 -0.238 0.000 2.604 157 E HA -0.029 4.321 4.350 -0.000 0.000 0.267 157 E C 0.402 176.971 176.600 -0.051 0.000 0.970 157 E CA 0.888 57.219 56.400 -0.116 0.000 0.956 157 E CB 0.492 30.154 29.700 -0.063 0.000 0.939 157 E HN 0.668 nan 8.360 nan 0.000 0.465 158 Q N -1.575 118.197 119.800 -0.046 0.000 2.342 158 Q HA -0.213 4.127 4.340 -0.000 0.000 0.196 158 Q C 0.198 176.174 176.000 -0.040 0.000 0.629 158 Q CA 1.383 57.179 55.803 -0.011 0.000 1.365 158 Q CB -1.346 27.423 28.738 0.051 0.000 1.406 158 Q HN 0.708 nan 8.270 nan 0.000 0.840 159 S N -1.048 114.579 115.700 -0.121 0.000 2.738 159 S HA 0.528 4.998 4.470 -0.000 0.000 0.284 159 S C -2.091 172.295 174.600 -0.357 0.000 1.146 159 S CA -0.964 57.067 58.200 -0.281 0.000 0.997 159 S CB 1.536 64.586 63.200 -0.250 0.000 1.081 159 S HN -0.187 nan 8.310 nan 0.000 0.553 160 P HA 0.024 nan 4.420 nan 0.000 0.216 160 P C 1.611 178.604 177.300 -0.511 0.000 1.153 160 P CA 0.695 63.491 63.100 -0.508 0.000 0.844 160 P CB -0.138 31.159 31.700 -0.672 0.000 0.787 161 L N -2.045 118.818 121.223 -0.601 0.000 2.633 161 L HA 0.113 4.453 4.340 -0.000 0.000 0.235 161 L C 1.568 178.313 176.870 -0.208 0.000 1.163 161 L CA 1.255 55.865 54.840 -0.383 0.000 0.859 161 L CB -0.809 41.105 42.059 -0.241 0.000 0.973 161 L HN -0.068 nan 8.230 nan 0.000 0.451 162 G N -0.306 108.365 108.800 -0.215 0.000 2.645 162 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.207 162 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.207 162 G C 1.357 176.217 174.900 -0.066 0.000 1.145 162 G CA -0.117 44.902 45.100 -0.136 0.000 0.831 162 G HN 0.274 nan 8.290 nan 0.000 0.563 163 K N 0.187 120.521 120.400 -0.110 0.000 2.574 163 K HA 0.206 4.526 4.320 -0.000 0.000 0.193 163 K C 1.885 178.440 176.600 -0.076 0.000 1.035 163 K CA 0.193 56.431 56.287 -0.082 0.000 0.982 163 K CB -0.010 32.431 32.500 -0.099 0.000 0.795 163 K HN 0.291 nan 8.250 nan 0.000 0.491 164 L N -1.127 120.049 121.223 -0.079 0.000 2.357 164 L HA -0.021 4.319 4.340 -0.000 0.000 0.211 164 L C 2.115 178.963 176.870 -0.036 0.000 1.075 164 L CA 0.279 55.077 54.840 -0.070 0.000 0.830 164 L CB -0.244 41.756 42.059 -0.099 0.000 0.996 164 L HN 0.097 nan 8.230 nan 0.000 0.467 165 Y N 1.974 122.211 120.300 -0.104 0.000 2.274 165 Y HA -0.233 4.317 4.550 -0.000 0.000 0.290 165 Y C 2.327 178.184 175.900 -0.072 0.000 1.145 165 Y CA 1.822 59.874 58.100 -0.080 0.000 1.203 165 Y CB -0.084 38.331 38.460 -0.075 0.000 0.984 165 Y HN 0.217 nan 8.280 nan 0.000 0.533 166 I N -1.752 118.822 120.570 0.006 0.000 3.111 166 I HA 0.072 4.242 4.170 -0.000 0.000 0.272 166 I C 0.730 176.777 176.117 -0.116 0.000 1.268 166 I CA 0.541 61.811 61.300 -0.050 0.000 1.467 166 I CB -0.184 37.818 38.000 0.004 0.000 1.087 166 I HN -0.047 nan 8.210 nan 0.000 0.467 167 R N 2.094 122.519 120.500 -0.125 0.000 2.720 167 R HA 0.295 4.635 4.340 -0.000 0.000 0.272 167 R C -0.176 176.037 176.300 -0.146 0.000 0.991 167 R CA -0.658 55.370 56.100 -0.121 0.000 1.010 167 R CB 1.407 31.648 30.300 -0.099 0.000 1.141 167 R HN 0.201 nan 8.270 nan 0.000 0.494 168 E N 1.590 121.722 120.200 -0.114 0.000 1.985 168 E HA 0.048 4.397 4.350 -0.000 0.000 0.268 168 E C -1.113 175.387 176.600 -0.168 0.000 1.219 168 E CA 0.244 56.553 56.400 -0.151 0.000 0.942 168 E CB 0.356 30.023 29.700 -0.054 0.000 1.045 168 E HN 0.349 nan 8.360 nan 0.000 0.413 169 S N 3.204 118.728 115.700 -0.293 0.000 2.542 169 S HA 0.500 4.970 4.470 -0.000 0.000 0.293 169 S C -1.349 173.000 174.600 -0.418 0.000 1.089 169 S CA -0.608 57.460 58.200 -0.220 0.000 0.961 169 S CB 0.803 63.952 63.200 -0.085 0.000 1.062 169 S HN 0.364 nan 8.310 nan 0.000 0.483 170 Y N -0.055 120.250 120.300 0.008 0.000 2.549 170 Y HA 0.640 5.190 4.550 -0.000 0.000 0.339 170 Y C -0.241 175.614 175.900 -0.076 0.000 1.053 170 Y CA -1.103 56.992 58.100 -0.010 0.000 1.105 170 Y CB 1.184 39.623 38.460 -0.035 0.000 1.258 170 Y HN 0.303 nan 8.280 nan 0.000 0.478 171 V N 3.804 123.675 119.914 -0.072 0.000 2.325 171 V HA 0.234 4.354 4.120 -0.000 0.000 0.280 171 V C -0.994 174.757 176.094 -0.572 0.000 1.016 171 V CA -0.659 61.470 62.300 -0.285 0.000 0.818 171 V CB 1.193 32.859 31.823 -0.261 0.000 1.019 171 V HN 0.521 nan 8.190 nan 0.000 0.434 172 L N 7.309 128.363 121.223 -0.282 0.000 2.278 172 L HA 0.473 4.813 4.340 -0.000 0.000 0.287 172 L C -0.398 176.330 176.870 -0.237 0.000 1.072 172 L CA 0.359 55.034 54.840 -0.275 0.000 0.819 172 L CB 0.569 42.526 42.059 -0.170 0.000 1.176 172 L HN 0.515 nan 8.230 nan 0.000 0.435 173 L N 6.832 127.865 121.223 -0.318 0.000 2.315 173 L HA 0.268 4.608 4.340 -0.000 0.000 0.278 173 L C -0.513 176.257 176.870 -0.168 0.000 1.088 173 L CA -0.655 54.035 54.840 -0.250 0.000 0.899 173 L CB 0.962 42.790 42.059 -0.384 0.000 1.277 173 L HN 0.506 nan 8.230 nan 0.000 0.431 174 L N 4.052 125.204 121.223 -0.118 0.000 2.282 174 L HA 0.448 4.787 4.340 -0.000 0.000 0.287 174 L C 1.075 177.900 176.870 -0.075 0.000 1.075 174 L CA 0.183 54.963 54.840 -0.100 0.000 0.839 174 L CB 0.006 42.000 42.059 -0.108 0.000 1.219 174 L HN 0.772 nan 8.230 nan 0.000 0.434 175 G N 3.675 112.436 108.800 -0.065 0.000 2.166 175 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.260 175 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.260 175 G C 0.325 175.203 174.900 -0.037 0.000 0.986 175 G CA 0.378 45.452 45.100 -0.043 0.000 0.683 175 G HN 1.232 nan 8.290 nan 0.000 0.527 176 A N -0.504 122.280 122.820 -0.060 0.000 2.337 176 A HA 0.712 5.032 4.320 -0.000 0.000 0.329 176 A C 0.066 177.586 177.584 -0.107 0.000 1.146 176 A CA -0.296 51.705 52.037 -0.060 0.000 0.800 176 A CB 1.207 20.181 19.000 -0.042 0.000 1.220 176 A HN 0.151 nan 8.150 nan 0.000 0.472 177 D N 0.115 120.480 120.400 -0.058 0.000 2.440 177 D HA 0.330 4.970 4.640 -0.000 0.000 0.269 177 D C 0.447 176.682 176.300 -0.108 0.000 1.249 177 D CA -0.032 53.954 54.000 -0.024 0.000 1.055 177 D CB 0.339 41.189 40.800 0.082 0.000 1.104 177 D HN 0.404 nan 8.370 nan 0.000 0.561 178 F N 0.193 120.151 119.950 0.013 0.000 2.512 178 F HA -0.066 4.461 4.527 -0.000 0.000 0.296 178 F C 1.970 177.780 175.800 0.016 0.000 1.110 178 F CA 0.189 58.175 58.000 -0.023 0.000 1.446 178 F CB -0.084 38.949 39.000 0.055 0.000 1.092 178 F HN 0.246 nan 8.300 nan 0.000 0.554 179 D N -0.318 120.221 120.400 0.232 0.000 2.389 179 D HA -0.157 4.483 4.640 -0.000 0.000 0.221 179 D C 1.018 177.413 176.300 0.160 0.000 0.974 179 D CA 1.298 55.431 54.000 0.221 0.000 0.923 179 D CB -0.701 40.187 40.800 0.147 0.000 0.892 179 D HN 0.314 nan 8.370 nan 0.000 0.518 180 S N -1.654 114.078 115.700 0.053 0.000 2.902 180 S HA 0.284 4.754 4.470 -0.000 0.000 0.250 180 S C 0.007 174.464 174.600 -0.238 0.000 1.046 180 S CA -0.811 57.399 58.200 0.016 0.000 1.069 180 S CB 0.013 63.246 63.200 0.055 0.000 0.967 180 S HN -0.005 nan 8.310 nan 0.000 0.530 181 S N 2.353 117.846 115.700 -0.346 0.000 3.513 181 S HA 0.168 4.638 4.470 -0.000 0.000 0.209 181 S C 1.297 175.671 174.600 -0.376 0.000 1.446 181 S CA -0.312 57.467 58.200 -0.701 0.000 1.150 181 S CB -0.378 62.243 63.200 -0.965 0.000 1.266 181 S HN 0.622 nan 8.310 nan 0.000 0.502 182 T N 1.617 116.207 114.554 0.060 0.000 2.840 182 T HA -0.374 3.976 4.350 -0.000 0.000 0.255 182 T C 2.355 177.195 174.700 0.233 0.000 1.037 182 T CA 2.267 64.563 62.100 0.326 0.000 1.162 182 T CB -1.271 67.905 68.868 0.513 0.000 0.833 182 T HN 0.966 nan 8.240 nan 0.000 0.486 183 C N 0.994 120.367 119.300 0.120 0.000 2.375 183 C HA -0.214 4.246 4.460 -0.000 0.000 0.274 183 C C 2.226 177.273 174.990 0.094 0.000 1.190 183 C CA 0.960 60.029 59.018 0.086 0.000 1.775 183 C CB -2.103 25.669 27.740 0.053 0.000 2.067 183 C HN 0.617 nan 8.230 nan 0.000 0.463 184 F N 1.243 121.066 119.950 -0.212 0.000 2.106 184 F HA -0.332 4.195 4.527 -0.000 0.000 0.299 184 F C 2.756 178.391 175.800 -0.275 0.000 1.082 184 F CA 2.257 59.973 58.000 -0.472 0.000 1.244 184 F CB -0.798 37.417 39.000 -1.307 0.000 0.997 184 F HN 0.412 nan 8.300 nan 0.000 0.486 185 H N -0.609 118.570 119.070 0.182 0.000 2.394 185 H HA -0.261 4.295 4.556 -0.000 0.000 0.297 185 H C 1.969 177.299 175.328 0.003 0.000 1.113 185 H CA 1.410 57.472 56.048 0.023 0.000 1.277 185 H CB -0.300 29.284 29.762 -0.296 0.000 1.370 185 H HN 0.154 nan 8.280 nan 0.000 0.506 186 L N 0.783 122.031 121.223 0.043 0.000 2.013 186 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 186 L C 2.481 179.359 176.870 0.014 0.000 1.073 186 L CA 1.907 56.682 54.840 -0.108 0.000 0.753 186 L CB -1.026 40.953 42.059 -0.134 0.000 0.890 186 L HN 0.294 nan 8.230 nan 0.000 0.432 187 A N -0.922 121.929 122.820 0.052 0.000 1.948 187 A HA -0.295 4.025 4.320 -0.000 0.000 0.220 187 A C 2.153 179.790 177.584 0.089 0.000 1.177 187 A CA 2.075 54.164 52.037 0.086 0.000 0.636 187 A CB -0.750 18.355 19.000 0.175 0.000 0.815 187 A HN 0.650 nan 8.150 nan 0.000 0.449 188 E N -1.695 118.541 120.200 0.061 0.000 2.265 188 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 188 E C 1.284 177.921 176.600 0.062 0.000 0.996 188 E CA 1.095 57.457 56.400 -0.063 0.000 0.832 188 E CB -0.228 29.471 29.700 -0.002 0.000 0.756 188 E HN 0.824 nan 8.360 nan 0.000 0.491 189 Y N -0.006 120.266 120.300 -0.047 0.000 2.583 189 Y HA 0.060 4.610 4.550 -0.000 0.000 0.293 189 Y C 1.358 177.190 175.900 -0.113 0.000 1.157 189 Y CA 0.592 58.641 58.100 -0.085 0.000 1.315 189 Y CB 0.297 38.705 38.460 -0.086 0.000 1.021 189 Y HN -0.126 nan 8.280 nan 0.000 0.536 190 R N 0.198 120.735 120.500 0.063 0.000 2.509 190 R HA 0.283 4.623 4.340 -0.000 0.000 0.300 190 R C 0.051 176.354 176.300 0.004 0.000 0.985 190 R CA -0.042 56.060 56.100 0.002 0.000 1.092 190 R CB 0.267 30.547 30.300 -0.034 0.000 1.237 190 R HN 0.235 nan 8.270 nan 0.000 0.546 191 I N -2.992 117.583 120.570 0.008 0.000 2.982 191 I HA 0.481 4.651 4.170 -0.000 0.000 0.312 191 I C -1.619 174.508 176.117 0.017 0.000 1.041 191 I CA -2.652 58.667 61.300 0.032 0.000 1.053 191 I CB 1.320 39.367 38.000 0.079 0.000 1.248 191 I HN -0.224 nan 8.210 nan 0.000 0.471 192 P HA -0.185 nan 4.420 nan 0.000 0.218 192 P C 0.119 177.459 177.300 0.066 0.000 1.149 192 P CA 1.351 64.475 63.100 0.039 0.000 0.817 192 P CB -0.052 31.676 31.700 0.047 0.000 0.785 193 Y N 1.713 121.994 120.300 -0.032 0.000 2.316 193 Y HA 0.350 4.900 4.550 -0.000 0.000 0.331 193 Y C -0.095 175.770 175.900 -0.059 0.000 1.083 193 Y CA -0.243 57.836 58.100 -0.035 0.000 1.206 193 Y CB 0.658 39.106 38.460 -0.020 0.000 1.195 193 Y HN -0.044 nan 8.280 nan 0.000 0.497 194 Q N 6.134 125.466 119.800 -0.779 0.000 2.418 194 Q HA 0.143 4.483 4.340 -0.000 0.000 0.240 194 Q C -1.500 174.126 176.000 -0.623 0.000 0.859 194 Q CA -0.726 54.696 55.803 -0.636 0.000 0.916 194 Q CB 1.876 30.407 28.738 -0.345 0.000 1.448 194 Q HN 0.656 nan 8.270 nan 0.000 0.439 195 K N 4.312 124.348 120.400 -0.607 0.000 2.266 195 K HA 0.298 4.618 4.320 -0.000 0.000 0.274 195 K C -0.343 176.137 176.600 -0.199 0.000 1.090 195 K CA -0.458 55.629 56.287 -0.334 0.000 0.925 195 K CB 0.509 32.880 32.500 -0.215 0.000 1.225 195 K HN 0.473 nan 8.250 nan 0.000 0.458 196 I N 6.077 126.565 120.570 -0.136 0.000 2.529 196 I HA 0.201 4.371 4.170 -0.000 0.000 0.284 196 I C 0.505 176.573 176.117 -0.082 0.000 1.082 196 I CA -0.144 61.116 61.300 -0.066 0.000 1.406 196 I CB 0.443 38.444 38.000 0.001 0.000 1.405 196 I HN 0.613 nan 8.210 nan 0.000 0.548 197 I N 5.419 125.924 120.570 -0.108 0.000 2.994 197 I HA 0.299 4.469 4.170 -0.000 0.000 0.306 197 I C -0.217 175.787 176.117 -0.188 0.000 1.195 197 I CA -0.961 60.260 61.300 -0.133 0.000 1.001 197 I CB 2.572 40.488 38.000 -0.141 0.000 1.244 197 I HN 0.446 nan 8.210 nan 0.000 0.437 198 N N 3.973 122.562 118.700 -0.185 0.000 2.499 198 N HA 0.473 5.213 4.740 -0.000 0.000 0.281 198 N C -0.714 174.602 175.510 -0.324 0.000 1.098 198 N CA -0.345 52.557 53.050 -0.247 0.000 0.979 198 N CB 1.800 40.190 38.487 -0.160 0.000 1.121 198 N HN 0.454 nan 8.380 nan 0.000 0.466 199 R N -0.044 120.121 120.500 -0.558 0.000 2.950 199 R HA 0.757 5.097 4.340 -0.000 0.000 0.253 199 R C -0.191 175.732 176.300 -0.628 0.000 1.168 199 R CA -1.074 54.662 56.100 -0.605 0.000 1.014 199 R CB 1.726 31.518 30.300 -0.846 0.000 1.228 199 R HN 0.575 nan 8.270 nan 0.000 0.487 200 G N -0.568 107.953 108.800 -0.465 0.000 2.706 200 G HA2 0.684 4.644 3.960 -0.000 0.000 0.297 200 G HA3 0.684 4.644 3.960 -0.000 0.000 0.297 200 G C -1.867 172.566 174.900 -0.779 0.000 1.403 200 G CA -0.397 44.371 45.100 -0.552 0.000 0.954 200 G HN 0.622 nan 8.290 nan 0.000 0.500 201 A N 2.249 124.394 122.820 -1.124 0.000 2.566 201 A HA 0.898 5.218 4.320 -0.000 0.000 0.297 201 A C -3.130 173.964 177.584 -0.816 0.000 1.059 201 A CA -1.284 50.229 52.037 -0.873 0.000 0.691 201 A CB 2.372 21.181 19.000 -0.319 0.000 1.282 201 A HN 0.551 nan 8.150 nan 0.000 0.401 202 P HA 0.538 nan 4.420 nan 0.000 0.276 202 P C -0.728 176.556 177.300 -0.027 0.000 1.243 202 P CA 0.402 63.500 63.100 -0.003 0.000 0.768 202 P CB 0.926 32.781 31.700 0.259 0.000 0.856 203 I N 2.898 123.458 120.570 -0.017 0.000 3.195 203 I HA 0.360 4.530 4.170 -0.000 0.000 0.313 203 I C -0.328 175.793 176.117 0.007 0.000 1.237 203 I CA -1.401 59.885 61.300 -0.023 0.000 0.963 203 I CB 2.590 40.519 38.000 -0.119 0.000 1.278 203 I HN 0.153 nan 8.210 nan 0.000 0.460 204 I N 4.628 125.201 120.570 0.005 0.000 2.337 204 I HA 0.302 4.472 4.170 -0.000 0.000 0.285 204 I C -0.897 175.217 176.117 -0.005 0.000 1.041 204 I CA -0.533 60.773 61.300 0.010 0.000 1.199 204 I CB 1.124 39.133 38.000 0.015 0.000 1.370 204 I HN 0.027 nan 8.210 nan 0.000 0.470 205 V N 5.316 125.228 119.914 -0.004 0.000 2.357 205 V HA 0.447 4.567 4.120 -0.000 0.000 0.284 205 V C 0.729 176.823 176.094 0.000 0.000 1.018 205 V CA 0.018 62.313 62.300 -0.010 0.000 0.841 205 V CB 1.027 32.841 31.823 -0.016 0.000 0.991 205 V HN 0.916 nan 8.190 nan 0.000 0.437 206 E N 3.155 123.354 120.200 -0.001 0.000 2.340 206 E HA -0.098 4.252 4.350 -0.000 0.000 0.240 206 E C 1.150 177.754 176.600 0.008 0.000 1.154 206 E CA 1.029 57.431 56.400 0.004 0.000 0.717 206 E CB -1.857 27.846 29.700 0.004 0.000 1.250 206 E HN 2.646 nan 8.360 nan 0.000 0.386 207 G N -2.547 106.258 108.800 0.009 0.000 2.372 207 G HA2 0.396 4.356 3.960 -0.000 0.000 0.297 207 G HA3 0.396 4.356 3.960 -0.000 0.000 0.297 207 G C 0.364 175.275 174.900 0.018 0.000 1.005 207 G CA 1.650 46.759 45.100 0.014 0.000 1.173 207 G HN 2.445 nan 8.290 nan 0.000 0.511 208 K N -0.030 120.383 120.400 0.021 0.000 2.583 208 K HA 0.800 5.120 4.320 -0.000 0.000 0.260 208 K C -0.026 176.595 176.600 0.034 0.000 0.931 208 K CA 0.137 56.441 56.287 0.027 0.000 0.849 208 K CB 0.846 33.360 32.500 0.023 0.000 1.347 208 K HN 1.061 nan 8.250 nan 0.000 0.425 209 R N 1.439 121.967 120.500 0.046 0.000 2.491 209 R HA 0.633 4.973 4.340 -0.000 0.000 0.283 209 R C -0.938 175.406 176.300 0.073 0.000 1.072 209 R CA -0.083 56.055 56.100 0.063 0.000 1.048 209 R CB 0.571 30.918 30.300 0.079 0.000 0.983 209 R HN 0.454 nan 8.270 nan 0.000 0.450 210 V N 5.143 125.106 119.914 0.082 0.000 2.969 210 V HA 0.206 4.326 4.120 -0.000 0.000 0.304 210 V C -1.201 174.975 176.094 0.137 0.000 1.192 210 V CA -0.938 61.424 62.300 0.102 0.000 0.962 210 V CB 2.066 33.921 31.823 0.054 0.000 1.045 210 V HN 0.827 nan 8.190 nan 0.000 0.428 211 W N 5.477 126.782 121.300 0.008 0.000 2.357 211 W HA 0.632 5.292 4.660 -0.000 0.000 0.317 211 W C -0.250 176.272 176.519 0.006 0.000 1.101 211 W CA -0.533 56.816 57.345 0.007 0.000 1.380 211 W CB 0.897 30.356 29.460 -0.001 0.000 1.266 211 W HN 0.741 nan 8.180 nan 0.000 0.419 212 K N 4.649 124.872 120.400 -0.296 0.000 2.206 212 K HA 0.398 4.718 4.320 -0.000 0.000 0.264 212 K C -0.440 176.020 176.600 -0.233 0.000 0.967 212 K CA -0.505 55.675 56.287 -0.179 0.000 0.844 212 K CB 1.327 33.752 32.500 -0.125 0.000 1.099 212 K HN 0.642 nan 8.250 nan 0.000 0.441 213 E N 0.849 120.986 120.200 -0.105 0.000 2.242 213 E HA 0.645 4.995 4.350 -0.000 0.000 0.275 213 E C -0.661 175.914 176.600 -0.043 0.000 1.002 213 E CA -0.819 55.499 56.400 -0.135 0.000 0.841 213 E CB 1.162 30.817 29.700 -0.074 0.000 1.109 213 E HN 0.695 nan 8.360 nan 0.000 0.394 214 Y N -2.365 117.821 120.300 -0.189 0.000 2.705 214 Y HA 0.663 5.213 4.550 -0.000 0.000 0.332 214 Y C -0.705 175.059 175.900 -0.227 0.000 1.221 214 Y CA -1.446 56.532 58.100 -0.204 0.000 1.059 214 Y CB 0.271 38.594 38.460 -0.229 0.000 1.298 214 Y HN 0.339 nan 8.280 nan 0.000 0.459 215 K N 0.895 121.204 120.400 -0.152 0.000 2.172 215 K HA 0.790 5.110 4.320 -0.000 0.000 0.276 215 K C -1.001 175.329 176.600 -0.450 0.000 1.013 215 K CA -0.389 55.703 56.287 -0.326 0.000 0.913 215 K CB 1.411 33.714 32.500 -0.328 0.000 1.055 215 K HN 0.835 nan 8.250 nan 0.000 0.461 216 E N 0.915 120.948 120.200 -0.278 0.000 2.430 216 E HA 0.558 4.908 4.350 -0.000 0.000 0.279 216 E C -1.447 175.089 176.600 -0.107 0.000 1.003 216 E CA -0.642 55.690 56.400 -0.114 0.000 0.801 216 E CB 1.455 31.153 29.700 -0.004 0.000 1.313 216 E HN 0.490 nan 8.360 nan 0.000 0.459 217 L N 1.953 123.060 121.223 -0.193 0.000 2.350 217 L HA 0.389 4.729 4.340 -0.000 0.000 0.275 217 L C 0.273 176.783 176.870 -0.599 0.000 1.099 217 L CA -0.477 54.158 54.840 -0.342 0.000 0.808 217 L CB 1.064 42.937 42.059 -0.311 0.000 1.149 217 L HN 0.614 nan 8.230 nan 0.000 0.442 218 E N 3.739 123.748 120.200 -0.319 0.000 1.802 218 E HA 0.161 4.511 4.350 -0.000 0.000 0.265 218 E C -0.491 176.080 176.600 -0.049 0.000 1.168 218 E CA -0.258 56.012 56.400 -0.218 0.000 1.033 218 E CB -0.229 29.417 29.700 -0.090 0.000 1.095 218 E HN 0.247 nan 8.360 nan 0.000 0.436 219 F N 2.201 122.183 119.950 0.054 0.000 2.640 219 F HA 0.062 4.589 4.527 -0.000 0.000 0.329 219 F C 1.284 177.154 175.800 0.118 0.000 1.224 219 F CA -0.138 57.931 58.000 0.116 0.000 1.373 219 F CB 0.578 39.676 39.000 0.164 0.000 1.129 219 F HN 0.313 nan 8.300 nan 0.000 0.610 220 R N 0.788 121.522 120.500 0.390 0.000 2.639 220 R HA 0.126 4.466 4.340 -0.000 0.000 0.273 220 R C 0.003 176.411 176.300 0.180 0.000 1.732 220 R CA -0.189 56.079 56.100 0.280 0.000 1.586 220 R CB 0.897 31.396 30.300 0.332 0.000 1.263 220 R HN 0.663 nan 8.270 nan 0.000 0.615 221 E N 1.474 121.585 120.200 -0.148 0.000 2.208 221 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 221 E C 1.577 178.079 176.600 -0.162 0.000 0.988 221 E CA 0.904 56.832 56.400 -0.787 0.000 0.828 221 E CB 0.334 29.670 29.700 -0.606 0.000 0.763 221 E HN 0.483 nan 8.360 nan 0.000 0.478 222 E N 1.805 122.031 120.200 0.043 0.000 2.070 222 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 222 E C 1.965 178.672 176.600 0.177 0.000 1.004 222 E CA 1.155 57.622 56.400 0.112 0.000 0.805 222 E CB -0.654 29.113 29.700 0.112 0.000 0.744 222 E HN 0.358 nan 8.360 nan 0.000 0.451 223 L N -0.207 121.166 121.223 0.250 0.000 2.549 223 L HA -0.042 4.298 4.340 -0.000 0.000 0.230 223 L C 2.268 179.203 176.870 0.108 0.000 1.162 223 L CA 0.327 55.271 54.840 0.173 0.000 0.834 223 L CB -0.615 41.631 42.059 0.312 0.000 0.947 223 L HN -0.092 nan 8.230 nan 0.000 0.452 224 F N 0.703 120.658 119.950 0.008 0.000 2.269 224 F HA -0.216 4.311 4.527 -0.000 0.000 0.301 224 F C 2.693 178.549 175.800 0.092 0.000 1.082 224 F CA 1.238 59.295 58.000 0.096 0.000 1.360 224 F CB -0.502 38.637 39.000 0.231 0.000 1.041 224 F HN 0.145 nan 8.300 nan 0.000 0.512 225 Q N 0.633 120.551 119.800 0.198 0.000 2.096 225 Q HA -0.071 4.269 4.340 -0.000 0.000 0.197 225 Q C 2.382 178.324 176.000 -0.097 0.000 0.964 225 Q CA 2.078 57.946 55.803 0.108 0.000 0.838 225 Q CB -0.460 28.340 28.738 0.104 0.000 0.906 225 Q HN 0.463 nan 8.270 nan 0.000 0.444 226 E N -0.445 119.640 120.200 -0.191 0.000 2.051 226 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 226 E C 2.054 178.261 176.600 -0.656 0.000 0.991 226 E CA 1.663 57.865 56.400 -0.330 0.000 0.799 226 E CB -1.198 28.318 29.700 -0.306 0.000 0.748 226 E HN 0.240 nan 8.360 nan 0.000 0.449 227 V N 1.131 120.423 119.914 -1.036 0.000 2.255 227 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 227 V C 2.861 178.559 176.094 -0.659 0.000 1.051 227 V CA 2.137 63.693 62.300 -1.241 0.000 1.018 227 V CB -1.067 29.820 31.823 -1.560 0.000 0.641 227 V HN 0.651 nan 8.190 nan 0.000 0.445 228 G N -1.469 107.080 108.800 -0.418 0.000 2.446 228 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.217 228 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.217 228 G C 1.436 175.821 174.900 -0.859 0.000 1.168 228 G CA 1.175 45.976 45.100 -0.498 0.000 0.771 228 G HN 0.471 nan 8.290 nan 0.000 0.551 229 Q N 0.603 120.040 119.800 -0.605 0.000 1.943 229 Q HA -0.133 4.207 4.340 -0.000 0.000 0.213 229 Q C 2.890 178.662 176.000 -0.381 0.000 1.017 229 Q CA 2.461 58.008 55.803 -0.426 0.000 0.874 229 Q CB -0.910 27.692 28.738 -0.227 0.000 0.960 229 Q HN 0.418 nan 8.270 nan 0.000 0.417 230 A N -0.838 121.817 122.820 -0.275 0.000 2.076 230 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 230 A C 1.920 179.104 177.584 -0.666 0.000 1.160 230 A CA 1.427 53.351 52.037 -0.188 0.000 0.653 230 A CB -0.878 18.309 19.000 0.312 0.000 0.801 230 A HN 0.520 nan 8.150 nan 0.000 0.455 231 F N 0.843 120.138 119.950 -1.090 0.000 2.259 231 F HA 0.023 4.550 4.527 -0.000 0.000 0.298 231 F C 2.473 177.851 175.800 -0.703 0.000 1.088 231 F CA 1.950 59.157 58.000 -1.322 0.000 1.358 231 F CB -0.384 38.033 39.000 -0.973 0.000 1.040 231 F HN 0.359 nan 8.300 nan 0.000 0.505 232 E N 0.720 120.574 120.200 -0.576 0.000 2.318 232 E HA 0.406 4.756 4.350 -0.000 0.000 0.193 232 E C 1.372 177.780 176.600 -0.321 0.000 0.998 232 E CA 0.471 56.634 56.400 -0.396 0.000 0.859 232 E CB -1.016 28.570 29.700 -0.190 0.000 0.812 232 E HN 0.530 nan 8.360 nan 0.000 0.492 239 V N -1.442 118.492 119.914 0.032 0.000 3.230 239 V HA 0.979 5.099 4.120 -0.000 0.000 0.302 239 V C 0.719 176.815 176.094 0.003 0.000 1.421 239 V CA 0.237 62.553 62.300 0.026 0.000 1.065 239 V CB 1.611 33.459 31.823 0.042 0.000 1.097 239 V HN 2.399 nan 8.190 nan 0.000 0.460 240 G N 0.587 109.387 108.800 -0.001 0.000 2.439 240 G HA2 0.365 4.325 3.960 -0.000 0.000 0.186 240 G HA3 0.365 4.325 3.960 -0.000 0.000 0.186 240 G C -1.771 173.121 174.900 -0.013 0.000 1.260 240 G CA -0.445 44.650 45.100 -0.010 0.000 1.020 240 G HN 0.626 nan 8.290 nan 0.000 0.470 241 K N -0.389 119.999 120.400 -0.021 0.000 2.571 241 K HA 0.533 4.853 4.320 -0.000 0.000 0.252 241 K C -1.503 175.078 176.600 -0.031 0.000 0.956 241 K CA -0.597 55.677 56.287 -0.022 0.000 0.822 241 K CB 2.892 35.384 32.500 -0.012 0.000 1.286 241 K HN 0.402 nan 8.250 nan 0.000 0.439 242 V N 3.182 123.072 119.914 -0.040 0.000 2.328 242 V HA 0.410 4.530 4.120 -0.000 0.000 0.278 242 V C 1.008 177.077 176.094 -0.041 0.000 1.021 242 V CA 0.508 62.779 62.300 -0.049 0.000 0.838 242 V CB 0.369 32.151 31.823 -0.068 0.000 0.999 242 V HN 1.132 nan 8.190 nan 0.000 0.447 243 G N 5.526 114.307 108.800 -0.032 0.000 2.602 243 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.310 243 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.310 243 G C 0.707 175.601 174.900 -0.009 0.000 1.183 243 G CA 0.695 45.784 45.100 -0.019 0.000 0.979 243 G HN 1.657 nan 8.290 nan 0.000 0.545 244 S N 0.073 115.770 115.700 -0.005 0.000 2.711 244 S HA 0.759 5.228 4.470 -0.000 0.000 0.247 244 S C 0.193 174.790 174.600 -0.004 0.000 1.079 244 S CA 0.933 59.134 58.200 0.002 0.000 1.050 244 S CB 0.631 63.840 63.200 0.015 0.000 0.885 244 S HN 2.108 nan 8.310 nan 0.000 0.498 245 A N 1.554 124.365 122.820 -0.016 0.000 2.330 245 A HA 0.635 4.955 4.320 -0.000 0.000 0.327 245 A C -0.279 177.292 177.584 -0.022 0.000 1.155 245 A CA -1.016 51.008 52.037 -0.021 0.000 0.803 245 A CB 0.505 19.484 19.000 -0.036 0.000 1.208 245 A HN 0.638 nan 8.150 nan 0.000 0.477 246 N N 1.007 119.699 118.700 -0.014 0.000 2.402 246 N HA 0.340 5.080 4.740 -0.000 0.000 0.252 246 N C -1.069 174.424 175.510 -0.028 0.000 1.118 246 N CA -0.134 52.911 53.050 -0.009 0.000 0.945 246 N CB 0.521 39.014 38.487 0.010 0.000 1.147 246 N HN 0.523 nan 8.380 nan 0.000 0.495 247 C N 2.036 121.314 119.300 -0.036 0.000 2.298 247 C HA 0.705 5.165 4.460 -0.000 0.000 0.323 247 C C 0.869 175.826 174.990 -0.056 0.000 1.284 247 C CA -0.875 58.103 59.018 -0.066 0.000 1.577 247 C CB -0.131 27.562 27.740 -0.079 0.000 2.249 247 C HN 0.762 nan 8.230 nan 0.000 0.497 248 R N 2.215 122.662 120.500 -0.088 0.000 2.265 248 R HA 0.743 5.083 4.340 -0.000 0.000 0.328 248 R C -1.110 175.091 176.300 -0.165 0.000 0.969 248 R CA -0.422 55.659 56.100 -0.031 0.000 0.832 248 R CB 0.733 31.072 30.300 0.066 0.000 1.139 248 R HN 0.797 nan 8.270 nan 0.000 0.457 249 L N 4.586 125.753 121.223 -0.092 0.000 2.283 249 L HA 0.777 5.117 4.340 -0.000 0.000 0.281 249 L C -0.876 175.997 176.870 0.005 0.000 1.033 249 L CA -1.208 53.528 54.840 -0.175 0.000 0.848 249 L CB 0.428 42.417 42.059 -0.116 0.000 1.226 249 L HN 0.688 nan 8.230 nan 0.000 0.429 250 F N 1.513 121.564 119.950 0.169 0.000 2.712 250 F HA 0.907 5.434 4.527 -0.000 0.000 0.367 250 F C 0.130 176.099 175.800 0.282 0.000 1.132 250 F CA -1.026 57.130 58.000 0.259 0.000 1.066 250 F CB 0.401 39.608 39.000 0.344 0.000 1.416 250 F HN 0.402 nan 8.300 nan 0.000 0.515 251 S N 0.836 116.885 115.700 0.583 0.000 2.541 251 S HA 0.389 4.859 4.470 -0.000 0.000 0.283 251 S C 0.552 175.280 174.600 0.214 0.000 1.196 251 S CA -0.718 57.569 58.200 0.145 0.000 1.062 251 S CB 1.422 64.581 63.200 -0.068 0.000 1.009 251 S HN 0.990 nan 8.310 nan 0.000 0.502 252 L N 2.612 123.850 121.223 0.026 0.000 1.994 252 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 252 L C 2.496 179.376 176.870 0.018 0.000 1.071 252 L CA 1.967 56.842 54.840 0.058 0.000 0.745 252 L CB -1.015 41.042 42.059 -0.003 0.000 0.892 252 L HN 0.922 nan 8.230 nan 0.000 0.431 253 T N -0.328 114.154 114.554 -0.121 0.000 2.635 253 T HA -0.257 4.093 4.350 -0.000 0.000 0.267 253 T C 1.626 176.329 174.700 0.005 0.000 1.040 253 T CA 2.027 63.985 62.100 -0.237 0.000 1.156 253 T CB -0.316 68.279 68.868 -0.455 0.000 0.863 253 T HN 0.461 nan 8.240 nan 0.000 0.430 254 E N 0.973 121.207 120.200 0.057 0.000 2.031 254 E HA -0.046 4.304 4.350 -0.000 0.000 0.193 254 E C 2.674 179.342 176.600 0.112 0.000 0.994 254 E CA 0.921 57.456 56.400 0.224 0.000 0.800 254 E CB -0.322 29.602 29.700 0.374 0.000 0.752 254 E HN 0.462 nan 8.360 nan 0.000 0.447 255 A N 1.108 123.774 122.820 -0.256 0.000 1.927 255 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 255 A C 2.515 179.831 177.584 -0.446 0.000 1.185 255 A CA 1.768 53.141 52.037 -1.107 0.000 0.639 255 A CB -0.931 17.687 19.000 -0.637 0.000 0.820 255 A HN 0.132 nan 8.150 nan 0.000 0.451 256 V N 0.437 120.321 119.914 -0.050 0.000 2.229 256 V HA -0.250 3.870 4.120 -0.000 0.000 0.243 256 V C 2.240 178.376 176.094 0.070 0.000 1.042 256 V CA 2.202 64.548 62.300 0.077 0.000 1.000 256 V CB -0.950 31.009 31.823 0.226 0.000 0.637 256 V HN 0.530 nan 8.190 nan 0.000 0.446 257 D N -0.322 120.189 120.400 0.185 0.000 2.191 257 D HA -0.275 4.365 4.640 -0.000 0.000 0.190 257 D C 1.890 178.271 176.300 0.136 0.000 1.007 257 D CA 2.002 56.108 54.000 0.178 0.000 0.865 257 D CB -0.418 40.522 40.800 0.233 0.000 0.929 257 D HN 0.477 nan 8.370 nan 0.000 0.447 258 F N 1.436 121.412 119.950 0.044 0.000 2.095 258 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 258 F C 2.281 178.041 175.800 -0.067 0.000 1.104 258 F CA 1.760 59.800 58.000 0.067 0.000 1.232 258 F CB -0.319 38.859 39.000 0.296 0.000 0.987 258 F HN -0.046 nan 8.300 nan 0.000 0.475 259 A N 0.097 122.795 122.820 -0.204 0.000 1.883 259 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 259 A C 2.209 179.694 177.584 -0.165 0.000 1.186 259 A CA 1.966 53.734 52.037 -0.449 0.000 0.624 259 A CB -1.223 17.494 19.000 -0.472 0.000 0.822 259 A HN 0.621 nan 8.150 nan 0.000 0.444 260 E N -0.116 120.081 120.200 -0.005 0.000 2.070 260 E HA -0.284 4.066 4.350 -0.000 0.000 0.197 260 E C 2.286 178.880 176.600 -0.010 0.000 1.004 260 E CA 2.440 58.884 56.400 0.073 0.000 0.805 260 E CB -0.288 29.428 29.700 0.026 0.000 0.744 260 E HN 0.555 nan 8.360 nan 0.000 0.451 261 K N 0.298 120.613 120.400 -0.143 0.000 2.025 261 K HA -0.175 4.144 4.320 -0.000 0.000 0.207 261 K C 1.531 177.931 176.600 -0.334 0.000 1.049 261 K CA 1.442 57.600 56.287 -0.215 0.000 0.933 261 K CB -1.616 30.742 32.500 -0.237 0.000 0.714 261 K HN 0.515 nan 8.250 nan 0.000 0.438 262 W N 0.128 120.980 121.300 -0.745 0.000 2.333 262 W HA -0.149 4.511 4.660 -0.000 0.000 0.316 262 W C 1.840 178.078 176.519 -0.469 0.000 1.215 262 W CA 2.135 59.015 57.345 -0.775 0.000 1.278 262 W CB -0.270 28.537 29.460 -1.088 0.000 1.154 262 W HN 0.279 nan 8.180 nan 0.000 0.486 263 F N 0.068 120.045 119.950 0.046 0.000 2.075 263 F HA -0.200 4.327 4.527 -0.000 0.000 0.297 263 F C 2.352 178.084 175.800 -0.114 0.000 1.113 263 F CA 1.742 59.770 58.000 0.045 0.000 1.218 263 F CB -1.455 37.612 39.000 0.112 0.000 0.984 263 F HN -0.193 nan 8.300 nan 0.000 0.472 264 I N 0.287 120.908 120.570 0.086 0.000 2.068 264 I HA -0.399 3.771 4.170 -0.000 0.000 0.238 264 I C 1.837 177.892 176.117 -0.104 0.000 1.046 264 I CA 2.042 63.340 61.300 -0.005 0.000 1.306 264 I CB -0.667 37.317 38.000 -0.026 0.000 1.023 264 I HN 0.237 nan 8.210 nan 0.000 0.399 265 N N 1.855 120.434 118.700 -0.202 0.000 2.683 265 N HA -0.012 4.728 4.740 -0.000 0.000 0.256 265 N C -0.387 174.889 175.510 -0.391 0.000 1.270 265 N CA 0.629 53.523 53.050 -0.261 0.000 0.954 265 N CB -0.700 37.625 38.487 -0.269 0.000 1.289 265 N HN 0.506 nan 8.380 nan 0.000 0.508 266 N N 0.000 118.499 118.700 -0.336 0.000 1.763 266 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 266 N CA 0.000 52.806 53.050 -0.407 0.000 0.885 266 N CB 0.000 38.017 38.487 -0.784 0.000 1.341 266 N HN 0.000 nan 8.380 nan 0.000 0.667