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 2anz_1_A DATA FIRST_RESID 4 DATA SEQUENCE LVHVASVEKG RSYEDFQKVY NAIALKLRED DEYDNYIGYG PVLVRLAWHI DATA SEQUENCE SGTWDKHDNT GGSYGGTYRF KKEFNDPSNA GLQNGFKFLE PIHKEFPWIS DATA SEQUENCE SGDLFSLGGV TAVQEMQGPK IPWRCGRVDT PEDTTPDNGR LPDADKDAGY DATA SEQUENCE VRTFFQRLNM NDREVVALMG AHALGKTHLK NSGYEGPGGA ANNVFTNEFY DATA SEQUENCE LNLLNEDWKL EKNDANNEQW DSKSGYMMLP TDYSLIQDPK YLSIVKEYAN DATA SEQUENCE DQDKFFKDFS KAFEKLLEDG ITFPKDAPSP FIFKTLEEQG L 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.691 176.870 -0.298 0.000 1.165 4 L CA 0.000 54.724 54.840 -0.194 0.000 0.813 4 L CB 0.000 41.945 42.059 -0.190 0.000 0.961 5 V N 4.453 124.164 119.914 -0.339 0.000 2.495 5 V HA 0.609 5.018 4.120 0.482 0.000 0.298 5 V C -0.784 175.020 176.094 -0.484 0.000 1.031 5 V CA -0.583 61.510 62.300 -0.344 0.000 0.871 5 V CB 1.798 33.511 31.823 -0.183 0.000 0.988 5 V HN 0.698 nan 8.190 nan 0.000 0.432 6 H N 3.194 122.032 119.070 -0.386 0.000 2.792 6 H HA 0.443 5.285 4.556 0.477 0.000 0.298 6 H C -0.649 174.301 175.328 -0.629 0.000 1.042 6 H CA -0.454 55.116 56.048 -0.797 0.000 1.300 6 H CB 1.790 30.642 29.762 -1.517 0.000 1.431 6 H HN 0.388 nan 8.280 nan 0.000 0.496 7 V N 2.532 122.321 119.914 -0.209 0.000 2.432 7 V HA 0.304 4.713 4.120 0.482 0.000 0.275 7 V C 0.945 177.063 176.094 0.039 0.000 1.043 7 V CA -0.899 61.338 62.300 -0.105 0.000 0.925 7 V CB 0.971 32.773 31.823 -0.035 0.000 0.985 7 V HN 0.864 nan 8.190 nan 0.000 0.466 8 A N 4.196 126.970 122.820 -0.076 0.000 2.520 8 A HA 0.418 5.027 4.320 0.482 0.000 0.245 8 A C 0.531 178.159 177.584 0.073 0.000 1.072 8 A CA 0.327 52.364 52.037 0.001 0.000 0.761 8 A CB 0.236 19.116 19.000 -0.199 0.000 1.004 8 A HN 0.860 nan 8.150 nan 0.000 0.499 9 S N 2.687 118.447 115.700 0.101 0.000 2.733 9 S HA 0.436 5.195 4.470 0.482 0.000 0.307 9 S C -0.422 174.249 174.600 0.118 0.000 1.127 9 S CA -0.620 57.641 58.200 0.102 0.000 1.097 9 S CB 0.408 63.671 63.200 0.106 0.000 1.003 9 S HN 0.745 nan 8.310 nan 0.000 0.477 10 V N 4.941 124.938 119.914 0.137 0.000 2.617 10 V HA 0.042 4.451 4.120 0.482 0.000 0.304 10 V C 0.581 176.809 176.094 0.223 0.000 1.040 10 V CA 0.060 62.482 62.300 0.204 0.000 1.149 10 V CB -0.128 31.819 31.823 0.206 0.000 0.914 10 V HN 0.818 nan 8.190 nan 0.000 0.487 11 E N 4.166 124.561 120.200 0.325 0.000 2.558 11 E HA -0.007 4.632 4.350 0.482 0.000 0.255 11 E C 0.425 177.122 176.600 0.162 0.000 0.968 11 E CA 0.063 56.636 56.400 0.288 0.000 0.939 11 E CB 0.156 30.138 29.700 0.469 0.000 0.921 11 E HN 0.328 nan 8.360 nan 0.000 0.477 12 K N 2.431 122.895 120.400 0.107 0.000 2.401 12 K HA -0.163 4.446 4.320 0.482 0.000 0.267 12 K C 0.964 177.554 176.600 -0.016 0.000 1.140 12 K CA 1.278 57.594 56.287 0.048 0.000 1.199 12 K CB -0.469 32.055 32.500 0.040 0.000 0.822 12 K HN 0.857 nan 8.250 nan 0.000 0.488 13 G N 3.806 112.606 108.800 -0.000 0.000 2.196 13 G HA2 -0.290 3.960 3.960 0.482 0.000 0.268 13 G HA3 -0.290 3.960 3.960 0.482 0.000 0.268 13 G C 0.208 175.058 174.900 -0.082 0.000 0.975 13 G CA 0.314 45.392 45.100 -0.036 0.000 0.648 13 G HN 0.565 nan 8.290 nan 0.000 0.538 14 R N 0.614 121.060 120.500 -0.090 0.000 2.531 14 R HA 0.668 5.297 4.340 0.482 0.000 0.273 14 R C 0.683 177.032 176.300 0.083 0.000 1.070 14 R CA 0.587 56.575 56.100 -0.187 0.000 1.112 14 R CB 1.265 31.340 30.300 -0.376 0.000 1.049 14 R HN 0.760 nan 8.270 nan 0.000 0.508 15 S N -0.061 115.660 115.700 0.036 0.000 2.794 15 S HA 0.163 4.922 4.470 0.482 0.000 0.299 15 S C 0.764 175.446 174.600 0.136 0.000 1.179 15 S CA -0.800 57.527 58.200 0.212 0.000 0.838 15 S CB 0.473 63.750 63.200 0.127 0.000 1.206 15 S HN 0.635 nan 8.310 nan 0.000 0.523 16 Y N 1.510 121.699 120.300 -0.186 0.000 2.062 16 Y HA -0.210 4.628 4.550 0.481 0.000 0.276 16 Y C 2.896 178.718 175.900 -0.130 0.000 1.189 16 Y CA 3.551 61.338 58.100 -0.521 0.000 1.130 16 Y CB -1.200 37.051 38.460 -0.349 0.000 0.959 16 Y HN 0.926 nan 8.280 nan 0.000 0.499 17 E N 0.357 120.504 120.200 -0.088 0.000 2.130 17 E HA -0.253 4.386 4.350 0.482 0.000 0.196 17 E C 1.811 178.282 176.600 -0.214 0.000 0.998 17 E CA 1.783 58.088 56.400 -0.158 0.000 0.806 17 E CB -1.005 28.673 29.700 -0.037 0.000 0.738 17 E HN 0.747 nan 8.360 nan 0.000 0.459 18 D N -0.788 119.461 120.400 -0.252 0.000 2.097 18 D HA -0.081 4.848 4.640 0.482 0.000 0.195 18 D C 1.833 177.948 176.300 -0.309 0.000 0.989 18 D CA 1.367 55.154 54.000 -0.355 0.000 0.827 18 D CB -0.261 40.090 40.800 -0.749 0.000 0.966 18 D HN 0.513 nan 8.370 nan 0.000 0.456 19 F N 0.920 120.825 119.950 -0.075 0.000 2.259 19 F HA -0.091 4.726 4.527 0.483 0.000 0.298 19 F C 2.630 178.070 175.800 -0.600 0.000 1.088 19 F CA 0.530 58.422 58.000 -0.181 0.000 1.358 19 F CB -0.468 38.605 39.000 0.122 0.000 1.040 19 F HN -0.126 nan 8.300 nan 0.000 0.505 20 Q N 1.063 120.622 119.800 -0.402 0.000 2.167 20 Q HA -0.157 4.472 4.340 0.482 0.000 0.202 20 Q C 1.853 177.654 176.000 -0.332 0.000 0.970 20 Q CA 1.654 57.163 55.803 -0.489 0.000 0.855 20 Q CB -0.200 28.266 28.738 -0.453 0.000 0.911 20 Q HN 0.289 nan 8.270 nan 0.000 0.438 21 K N -0.979 119.247 120.400 -0.289 0.000 2.057 21 K HA -0.071 4.538 4.320 0.482 0.000 0.206 21 K C 1.937 178.270 176.600 -0.445 0.000 1.050 21 K CA 1.375 57.526 56.287 -0.228 0.000 0.935 21 K CB -0.004 32.434 32.500 -0.103 0.000 0.715 21 K HN 0.067 nan 8.250 nan 0.000 0.439 22 V N 0.567 120.037 119.914 -0.740 0.000 2.358 22 V HA -0.258 4.151 4.120 0.482 0.000 0.246 22 V C 2.034 177.820 176.094 -0.513 0.000 1.047 22 V CA 1.612 63.341 62.300 -0.952 0.000 1.035 22 V CB -0.595 30.694 31.823 -0.891 0.000 0.658 22 V HN 0.273 nan 8.190 nan 0.000 0.452 23 Y N 1.831 121.749 120.300 -0.636 0.000 2.128 23 Y HA -0.282 4.557 4.550 0.482 0.000 0.284 23 Y C 2.337 178.050 175.900 -0.313 0.000 1.154 23 Y CA 2.147 59.918 58.100 -0.548 0.000 1.149 23 Y CB -0.724 37.265 38.460 -0.785 0.000 0.976 23 Y HN 0.347 nan 8.280 nan 0.000 0.505 24 N N -0.127 118.606 118.700 0.054 0.000 2.104 24 N HA -0.219 4.810 4.740 0.482 0.000 0.190 24 N C 1.996 177.487 175.510 -0.032 0.000 1.024 24 N CA 0.876 53.963 53.050 0.062 0.000 0.853 24 N CB -0.339 38.173 38.487 0.041 0.000 1.008 24 N HN 0.489 nan 8.380 nan 0.000 0.424 25 A N 1.437 124.222 122.820 -0.059 0.000 1.902 25 A HA -0.116 4.493 4.320 0.482 0.000 0.217 25 A C 2.133 179.667 177.584 -0.083 0.000 1.181 25 A CA 1.053 53.082 52.037 -0.013 0.000 0.623 25 A CB -0.611 18.476 19.000 0.144 0.000 0.818 25 A HN 0.184 nan 8.150 nan 0.000 0.443 26 I N -0.311 120.171 120.570 -0.146 0.000 2.179 26 I HA -0.270 4.189 4.170 0.482 0.000 0.242 26 I C 2.973 179.053 176.117 -0.061 0.000 1.088 26 I CA 1.079 62.321 61.300 -0.097 0.000 1.357 26 I CB -0.367 37.517 38.000 -0.194 0.000 1.051 26 I HN 0.357 nan 8.210 nan 0.000 0.409 27 A N 0.854 123.554 122.820 -0.200 0.000 1.933 27 A HA -0.143 4.466 4.320 0.482 0.000 0.218 27 A C 2.296 179.871 177.584 -0.015 0.000 1.175 27 A CA 1.369 53.320 52.037 -0.144 0.000 0.628 27 A CB -0.785 18.111 19.000 -0.172 0.000 0.814 27 A HN 0.382 nan 8.150 nan 0.000 0.444 28 L N -0.926 120.290 121.223 -0.012 0.000 2.093 28 L HA -0.147 4.482 4.340 0.482 0.000 0.208 28 L C 2.604 179.482 176.870 0.013 0.000 1.085 28 L CA 1.775 56.620 54.840 0.009 0.000 0.755 28 L CB -0.326 41.733 42.059 -0.001 0.000 0.904 28 L HN 0.429 nan 8.230 nan 0.000 0.435 29 K N 0.471 120.864 120.400 -0.012 0.000 2.155 29 K HA -0.125 4.484 4.320 0.482 0.000 0.203 29 K C 2.148 178.862 176.600 0.190 0.000 1.052 29 K CA 0.870 57.126 56.287 -0.051 0.000 0.948 29 K CB 0.052 32.309 32.500 -0.404 0.000 0.728 29 K HN 0.217 nan 8.250 nan 0.000 0.448 30 L N 0.571 121.969 121.223 0.293 0.000 2.046 30 L HA -0.179 4.451 4.340 0.482 0.000 0.208 30 L C 2.800 179.780 176.870 0.183 0.000 1.077 30 L CA 1.342 56.339 54.840 0.262 0.000 0.747 30 L CB -0.366 41.756 42.059 0.104 0.000 0.896 30 L HN 0.254 nan 8.230 nan 0.000 0.432 31 R N 0.064 120.638 120.500 0.122 0.000 2.092 31 R HA -0.216 4.413 4.340 0.482 0.000 0.231 31 R C 2.180 178.546 176.300 0.110 0.000 1.119 31 R CA 1.645 57.807 56.100 0.103 0.000 0.970 31 R CB 0.016 30.360 30.300 0.074 0.000 0.864 31 R HN 0.216 nan 8.270 nan 0.000 0.440 32 E N 1.107 121.365 120.200 0.097 0.000 2.015 32 E HA -0.123 4.516 4.350 0.482 0.000 0.191 32 E C -0.065 176.603 176.600 0.112 0.000 0.991 32 E CA 1.505 57.953 56.400 0.080 0.000 0.802 32 E CB -0.063 29.655 29.700 0.031 0.000 0.759 32 E HN 0.225 nan 8.360 nan 0.000 0.447 33 D N 1.762 122.259 120.400 0.161 0.000 2.801 33 D HA -0.018 4.911 4.640 0.482 0.000 0.232 33 D C 0.078 176.540 176.300 0.270 0.000 1.128 33 D CA 0.237 54.375 54.000 0.230 0.000 1.003 33 D CB 0.019 41.008 40.800 0.314 0.000 1.110 33 D HN 0.410 nan 8.370 nan 0.000 0.477 34 D N 0.365 120.864 120.400 0.164 0.000 2.317 34 D HA -0.165 4.764 4.640 0.482 0.000 0.211 34 D C 1.085 177.343 176.300 -0.070 0.000 0.966 34 D CA 0.498 54.577 54.000 0.133 0.000 0.876 34 D CB 0.248 41.161 40.800 0.188 0.000 0.927 34 D HN 0.144 nan 8.370 nan 0.000 0.519 35 E N 0.379 120.418 120.200 -0.268 0.000 2.347 35 E HA -0.107 4.532 4.350 0.482 0.000 0.196 35 E C 0.606 176.906 176.600 -0.499 0.000 1.008 35 E CA -0.162 55.718 56.400 -0.867 0.000 0.852 35 E CB -1.561 27.751 29.700 -0.647 0.000 0.783 35 E HN 0.455 nan 8.360 nan 0.000 0.505 36 Y N 3.163 123.275 120.300 -0.313 0.000 2.904 36 Y HA 0.025 4.863 4.550 0.480 0.000 0.336 36 Y C 0.361 176.077 175.900 -0.307 0.000 1.263 36 Y CA 0.549 58.435 58.100 -0.356 0.000 1.547 36 Y CB 0.151 38.160 38.460 -0.751 0.000 1.272 36 Y HN 0.019 nan 8.280 nan 0.000 0.596 37 D N 4.838 124.602 120.400 -1.061 0.000 2.737 37 D HA -0.318 4.611 4.640 0.482 0.000 0.238 37 D C -0.257 175.855 176.300 -0.313 0.000 1.157 37 D CA 1.601 55.141 54.000 -0.768 0.000 0.694 37 D CB -1.539 38.699 40.800 -0.937 0.000 1.021 37 D HN 0.933 nan 8.370 nan 0.000 0.420 38 N N -0.067 118.511 118.700 -0.202 0.000 2.725 38 N HA -0.304 4.725 4.740 0.482 0.000 0.251 38 N C -0.285 175.313 175.510 0.147 0.000 1.031 38 N CA 0.688 53.741 53.050 0.005 0.000 0.720 38 N CB -1.133 37.367 38.487 0.023 0.000 0.930 38 N HN 0.532 nan 8.380 nan 0.000 0.543 39 Y N -3.814 116.455 120.300 -0.051 0.000 4.490 39 Y HA -0.306 4.533 4.550 0.482 0.000 0.233 39 Y C 1.319 177.215 175.900 -0.006 0.000 1.101 39 Y CA 0.815 58.911 58.100 -0.007 0.000 2.010 39 Y CB -1.965 36.500 38.460 0.009 0.000 1.622 39 Y HN 0.465 nan 8.280 nan 0.000 0.675 40 I N -0.433 120.154 120.570 0.028 0.000 2.584 40 I HA 0.118 4.577 4.170 0.482 0.000 0.255 40 I C 1.684 177.833 176.117 0.054 0.000 1.145 40 I CA 1.158 62.475 61.300 0.029 0.000 1.462 40 I CB -0.255 37.731 38.000 -0.024 0.000 1.102 40 I HN 0.532 nan 8.210 nan 0.000 0.433 41 G N -0.211 108.619 108.800 0.049 0.000 2.707 41 G HA2 -0.280 3.969 3.960 0.482 0.000 0.686 41 G HA3 -0.280 3.969 3.960 0.482 0.000 0.686 41 G C -0.291 174.696 174.900 0.144 0.000 1.315 41 G CA -0.450 44.724 45.100 0.124 0.000 0.832 41 G HN 0.121 nan 8.290 nan 0.000 0.573 42 Y N 1.651 121.976 120.300 0.042 0.000 2.529 42 Y HA 0.202 5.040 4.550 0.480 0.000 0.290 42 Y C 2.760 178.513 175.900 -0.244 0.000 1.177 42 Y CA 1.511 59.474 58.100 -0.228 0.000 1.305 42 Y CB -0.052 37.934 38.460 -0.790 0.000 1.047 42 Y HN 0.822 nan 8.280 nan 0.000 0.522 43 G N 1.564 110.358 108.800 -0.009 0.000 2.586 43 G HA2 -0.269 3.980 3.960 0.482 0.000 0.218 43 G HA3 -0.269 3.980 3.960 0.482 0.000 0.218 43 G C -0.528 174.371 174.900 -0.002 0.000 1.216 43 G CA 1.019 46.101 45.100 -0.030 0.000 0.786 43 G HN 0.272 nan 8.290 nan 0.000 0.583 44 P HA -0.091 nan 4.420 nan 0.000 0.215 44 P C 2.162 179.502 177.300 0.067 0.000 1.157 44 P CA 1.078 64.211 63.100 0.054 0.000 0.874 44 P CB -0.218 31.518 31.700 0.060 0.000 0.790 45 V N -0.743 119.216 119.914 0.076 0.000 2.490 45 V HA -0.192 4.217 4.120 0.482 0.000 0.250 45 V C 2.084 178.185 176.094 0.012 0.000 1.061 45 V CA 1.565 63.903 62.300 0.062 0.000 1.064 45 V CB -1.047 30.835 31.823 0.098 0.000 0.670 45 V HN 0.020 nan 8.190 nan 0.000 0.461 46 L N -1.045 120.161 121.223 -0.029 0.000 2.156 46 L HA -0.090 4.539 4.340 0.482 0.000 0.208 46 L C 2.426 179.333 176.870 0.061 0.000 1.095 46 L CA 1.079 55.892 54.840 -0.045 0.000 0.770 46 L CB -0.431 41.537 42.059 -0.151 0.000 0.914 46 L HN 0.229 nan 8.230 nan 0.000 0.439 47 V N -0.242 119.731 119.914 0.098 0.000 2.358 47 V HA -0.258 4.151 4.120 0.482 0.000 0.246 47 V C 2.617 178.890 176.094 0.299 0.000 1.047 47 V CA 1.649 64.078 62.300 0.215 0.000 1.035 47 V CB -0.594 31.306 31.823 0.128 0.000 0.658 47 V HN 0.433 nan 8.190 nan 0.000 0.452 48 R N -0.343 120.275 120.500 0.198 0.000 2.096 48 R HA -0.166 4.463 4.340 0.482 0.000 0.235 48 R C 2.273 178.604 176.300 0.052 0.000 1.127 48 R CA 1.580 57.801 56.100 0.202 0.000 0.968 48 R CB -0.307 30.022 30.300 0.049 0.000 0.861 48 R HN 0.442 nan 8.270 nan 0.000 0.440 49 L N 0.657 121.869 121.223 -0.018 0.000 2.017 49 L HA -0.079 4.550 4.340 0.482 0.000 0.208 49 L C 2.248 179.090 176.870 -0.047 0.000 1.073 49 L CA 2.221 56.969 54.840 -0.154 0.000 0.745 49 L CB -0.748 41.188 42.059 -0.204 0.000 0.894 49 L HN 0.202 nan 8.230 nan 0.000 0.432 50 A N -0.338 122.557 122.820 0.125 0.000 1.940 50 A HA -0.280 4.329 4.320 0.482 0.000 0.219 50 A C 2.278 180.017 177.584 0.258 0.000 1.176 50 A CA 1.849 54.004 52.037 0.196 0.000 0.631 50 A CB -1.437 17.730 19.000 0.278 0.000 0.814 50 A HN 0.844 nan 8.150 nan 0.000 0.446 51 W N -0.172 121.249 121.300 0.202 0.000 2.409 51 W HA -0.166 4.796 4.660 0.503 0.000 0.299 51 W C 1.758 178.459 176.519 0.302 0.000 1.203 51 W CA 1.542 59.045 57.345 0.263 0.000 1.298 51 W CB -0.637 29.046 29.460 0.372 0.000 1.127 51 W HN 0.575 nan 8.180 nan 0.000 0.528 52 H N 1.127 119.964 119.070 -0.389 0.000 2.423 52 H HA -0.126 4.755 4.556 0.542 0.000 0.297 52 H C 2.211 177.380 175.328 -0.266 0.000 1.075 52 H CA 1.699 57.396 56.048 -0.585 0.000 1.342 52 H CB 0.118 29.621 29.762 -0.432 0.000 1.395 52 H HN 0.290 nan 8.280 nan 0.000 0.530 53 I N -1.720 118.834 120.570 -0.027 0.000 2.928 53 I HA -0.020 4.439 4.170 0.482 0.000 0.266 53 I C 1.749 177.924 176.117 0.096 0.000 1.234 53 I CA 0.893 62.215 61.300 0.037 0.000 1.483 53 I CB 0.242 38.265 38.000 0.037 0.000 1.097 53 I HN -0.087 nan 8.210 nan 0.000 0.455 54 S N 1.110 116.867 115.700 0.095 0.000 2.475 54 S HA 0.224 4.983 4.470 0.482 0.000 0.224 54 S C 1.950 176.652 174.600 0.170 0.000 1.042 54 S CA 0.541 58.820 58.200 0.131 0.000 0.935 54 S CB -0.199 63.082 63.200 0.135 0.000 0.801 54 S HN 0.645 nan 8.310 nan 0.000 0.509 55 G N 2.058 110.894 108.800 0.060 0.000 2.708 55 G HA2 -0.099 4.150 3.960 0.482 0.000 0.210 55 G HA3 -0.099 4.150 3.960 0.482 0.000 0.210 55 G C 1.281 176.193 174.900 0.019 0.000 1.141 55 G CA 1.300 46.399 45.100 -0.002 0.000 0.788 55 G HN 0.604 nan 8.290 nan 0.000 0.531 56 T N -3.877 110.711 114.554 0.057 0.000 3.100 56 T HA 0.013 4.652 4.350 0.482 0.000 0.253 56 T C 0.870 175.663 174.700 0.156 0.000 1.118 56 T CA -0.687 61.458 62.100 0.075 0.000 1.058 56 T CB -0.047 68.870 68.868 0.083 0.000 0.953 56 T HN 0.210 nan 8.240 nan 0.000 0.515 57 W N 2.930 124.238 121.300 0.014 0.000 2.170 57 W HA 0.394 5.331 4.660 0.461 0.000 0.342 57 W C -0.541 175.965 176.519 -0.020 0.000 1.294 57 W CA -0.260 57.096 57.345 0.019 0.000 1.246 57 W CB 0.365 29.847 29.460 0.037 0.000 1.156 57 W HN 0.029 nan 8.180 nan 0.000 0.572 58 D N 4.835 124.816 120.400 -0.698 0.000 2.542 58 D HA 0.067 4.996 4.640 0.482 0.000 0.252 58 D C 0.908 176.435 176.300 -1.288 0.000 1.222 58 D CA -0.399 53.163 54.000 -0.729 0.000 0.895 58 D CB 1.318 41.936 40.800 -0.304 0.000 1.207 58 D HN 0.596 nan 8.370 nan 0.000 0.558 59 K N 2.507 121.952 120.400 -1.593 0.000 2.281 59 K HA -0.186 4.423 4.320 0.482 0.000 0.203 59 K C 0.741 176.907 176.600 -0.724 0.000 1.046 59 K CA 1.232 56.655 56.287 -1.439 0.000 0.938 59 K CB -0.189 31.695 32.500 -1.028 0.000 0.737 59 K HN 0.405 nan 8.250 nan 0.000 0.458 60 H N 1.501 120.321 119.070 -0.416 0.000 2.389 60 H HA -0.073 4.763 4.556 0.468 0.000 0.299 60 H C 0.873 176.089 175.328 -0.187 0.000 1.081 60 H CA 1.724 57.630 56.048 -0.238 0.000 1.345 60 H CB 0.041 29.687 29.762 -0.194 0.000 1.393 60 H HN 0.680 nan 8.280 nan 0.000 0.520 61 D N -2.161 118.177 120.400 -0.103 0.000 2.527 61 D HA 0.027 4.956 4.640 0.482 0.000 0.224 61 D C -0.005 176.247 176.300 -0.081 0.000 1.217 61 D CA -0.237 53.718 54.000 -0.075 0.000 0.819 61 D CB -0.417 40.354 40.800 -0.048 0.000 1.061 61 D HN 0.109 nan 8.370 nan 0.000 0.515 62 N N 0.653 119.272 118.700 -0.136 0.000 2.735 62 N HA -0.185 4.844 4.740 0.482 0.000 0.248 62 N C -0.731 174.853 175.510 0.122 0.000 1.083 62 N CA 1.272 54.349 53.050 0.046 0.000 0.703 62 N CB -1.694 36.859 38.487 0.110 0.000 1.005 62 N HN 0.576 nan 8.380 nan 0.000 0.550 63 T N -3.078 111.495 114.554 0.031 0.000 2.874 63 T HA 0.697 5.336 4.350 0.482 0.000 0.281 63 T C 1.291 176.108 174.700 0.196 0.000 0.994 63 T CA 0.174 62.342 62.100 0.112 0.000 1.015 63 T CB 1.559 70.452 68.868 0.042 0.000 1.028 63 T HN 1.126 nan 8.240 nan 0.000 0.523 64 G N 0.002 108.936 108.800 0.223 0.000 2.601 64 G HA2 0.344 4.593 3.960 0.482 0.000 0.252 64 G HA3 0.344 4.593 3.960 0.482 0.000 0.252 64 G C 0.328 175.442 174.900 0.356 0.000 1.294 64 G CA 0.018 45.267 45.100 0.248 0.000 0.912 64 G HN 2.782 nan 8.290 nan 0.000 0.574 65 G N -2.989 106.012 108.800 0.334 0.000 2.662 65 G HA2 0.355 4.605 3.960 0.482 0.000 0.686 65 G HA3 0.355 4.605 3.960 0.482 0.000 0.686 65 G C 1.078 176.089 174.900 0.184 0.000 1.271 65 G CA 0.999 46.254 45.100 0.259 0.000 0.816 65 G HN 2.461 nan 8.290 nan 0.000 0.608 66 S N -0.665 115.107 115.700 0.121 0.000 2.453 66 S HA -0.095 4.664 4.470 0.482 0.000 0.231 66 S C 1.897 176.576 174.600 0.133 0.000 1.005 66 S CA 1.792 60.077 58.200 0.142 0.000 0.949 66 S CB -0.334 62.929 63.200 0.105 0.000 0.774 66 S HN 1.383 nan 8.310 nan 0.000 0.510 67 Y N 2.973 123.246 120.300 -0.045 0.000 2.030 67 Y HA -0.159 4.678 4.550 0.477 0.000 0.272 67 Y C 2.472 178.311 175.900 -0.102 0.000 1.185 67 Y CA 1.816 59.838 58.100 -0.130 0.000 1.120 67 Y CB -1.060 37.221 38.460 -0.298 0.000 0.955 67 Y HN 0.350 nan 8.280 nan 0.000 0.495 68 G N -1.424 107.404 108.800 0.047 0.000 2.679 68 G HA2 0.099 4.348 3.960 0.482 0.000 0.212 68 G HA3 0.099 4.348 3.960 0.482 0.000 0.212 68 G C 1.282 176.240 174.900 0.096 0.000 1.137 68 G CA 0.454 45.579 45.100 0.041 0.000 0.787 68 G HN 1.012 nan 8.290 nan 0.000 0.534 69 G N 0.370 109.260 108.800 0.149 0.000 2.305 69 G HA2 -0.313 3.936 3.960 0.482 0.000 0.287 69 G HA3 -0.313 3.936 3.960 0.482 0.000 0.287 69 G C 1.191 176.285 174.900 0.323 0.000 1.036 69 G CA 1.450 46.712 45.100 0.271 0.000 0.887 69 G HN 1.124 nan 8.290 nan 0.000 0.505 70 T N -3.470 111.283 114.554 0.331 0.000 3.051 70 T HA -0.119 4.520 4.350 0.482 0.000 0.269 70 T C 1.798 176.683 174.700 0.308 0.000 1.127 70 T CA 1.441 63.773 62.100 0.388 0.000 1.107 70 T CB -0.155 68.955 68.868 0.403 0.000 0.898 70 T HN 0.739 nan 8.240 nan 0.000 0.517 71 Y N 3.426 123.843 120.300 0.196 0.000 2.384 71 Y HA -0.133 4.701 4.550 0.473 0.000 0.289 71 Y C 2.403 178.321 175.900 0.031 0.000 1.152 71 Y CA 1.216 59.364 58.100 0.080 0.000 1.258 71 Y CB -0.329 38.047 38.460 -0.139 0.000 0.979 71 Y HN 0.328 nan 8.280 nan 0.000 0.549 72 R N -1.126 119.347 120.500 -0.044 0.000 2.285 72 R HA -0.042 4.587 4.340 0.482 0.000 0.213 72 R C -0.537 175.409 176.300 -0.591 0.000 1.068 72 R CA 0.317 56.215 56.100 -0.337 0.000 1.004 72 R CB -0.715 29.485 30.300 -0.166 0.000 0.873 72 R HN 0.167 nan 8.270 nan 0.000 0.467 73 F N 2.736 122.603 119.950 -0.137 0.000 2.385 73 F HA 0.239 5.051 4.527 0.476 0.000 0.336 73 F C 1.558 177.271 175.800 -0.145 0.000 1.100 73 F CA -1.666 56.259 58.000 -0.125 0.000 1.116 73 F CB 1.695 40.676 39.000 -0.032 0.000 1.166 73 F HN -0.111 nan 8.300 nan 0.000 0.511 74 K N 1.883 122.326 120.400 0.070 0.000 2.089 74 K HA -0.292 4.317 4.320 0.482 0.000 0.210 74 K C 1.738 178.388 176.600 0.084 0.000 1.048 74 K CA 2.140 58.458 56.287 0.052 0.000 0.926 74 K CB -0.237 32.283 32.500 0.033 0.000 0.714 74 K HN 0.639 nan 8.250 nan 0.000 0.448 75 K N 1.082 121.531 120.400 0.081 0.000 2.032 75 K HA -0.235 4.374 4.320 0.482 0.000 0.209 75 K C 2.247 178.884 176.600 0.061 0.000 1.048 75 K CA 2.076 58.399 56.287 0.060 0.000 0.927 75 K CB -0.036 32.493 32.500 0.048 0.000 0.712 75 K HN 0.431 nan 8.250 nan 0.000 0.441 76 E N -0.734 119.514 120.200 0.080 0.000 2.076 76 E HA -0.140 4.499 4.350 0.482 0.000 0.190 76 E C 1.837 178.437 176.600 -0.000 0.000 0.979 76 E CA 0.515 56.957 56.400 0.071 0.000 0.807 76 E CB -0.133 29.645 29.700 0.129 0.000 0.761 76 E HN 0.311 nan 8.360 nan 0.000 0.454 77 F N 1.965 121.711 119.950 -0.339 0.000 2.161 77 F HA -0.150 4.666 4.527 0.482 0.000 0.300 77 F C 1.378 177.052 175.800 -0.211 0.000 1.089 77 F CA 1.720 59.382 58.000 -0.562 0.000 1.282 77 F CB -0.084 38.544 39.000 -0.621 0.000 1.010 77 F HN 0.027 nan 8.300 nan 0.000 0.485 78 N N -0.424 118.261 118.700 -0.024 0.000 2.322 78 N HA -0.062 4.967 4.740 0.482 0.000 0.194 78 N C -0.291 175.201 175.510 -0.030 0.000 1.126 78 N CA -0.134 52.890 53.050 -0.043 0.000 0.845 78 N CB -0.134 38.370 38.487 0.027 0.000 0.976 78 N HN 0.109 nan 8.380 nan 0.000 0.475 79 D N 1.611 122.002 120.400 -0.015 0.000 2.487 79 D HA -0.010 4.919 4.640 0.482 0.000 0.243 79 D C -1.560 174.740 176.300 0.000 0.000 1.154 79 D CA -1.678 52.324 54.000 0.004 0.000 0.876 79 D CB 1.158 41.969 40.800 0.018 0.000 1.161 79 D HN 0.040 nan 8.370 nan 0.000 0.478 80 P HA -0.099 nan 4.420 nan 0.000 0.218 80 P C 1.097 178.418 177.300 0.035 0.000 1.146 80 P CA 0.940 64.048 63.100 0.014 0.000 0.813 80 P CB 0.254 31.964 31.700 0.017 0.000 0.778 81 S N -1.050 114.669 115.700 0.032 0.000 2.474 81 S HA -0.042 4.717 4.470 0.482 0.000 0.235 81 S C 1.271 175.956 174.600 0.142 0.000 0.997 81 S CA 0.840 59.071 58.200 0.051 0.000 0.949 81 S CB -0.648 62.517 63.200 -0.059 0.000 0.766 81 S HN 0.240 nan 8.310 nan 0.000 0.517 82 N N 1.362 120.127 118.700 0.108 0.000 2.235 82 N HA 0.280 5.309 4.740 0.482 0.000 0.209 82 N C -0.031 175.504 175.510 0.042 0.000 1.122 82 N CA -0.032 53.111 53.050 0.154 0.000 0.845 82 N CB 0.270 38.860 38.487 0.171 0.000 1.004 82 N HN 0.272 nan 8.380 nan 0.000 0.499 83 A N 0.105 122.941 122.820 0.026 0.000 2.545 83 A HA 0.434 5.043 4.320 0.482 0.000 0.253 83 A C 1.464 179.040 177.584 -0.014 0.000 1.074 83 A CA 0.951 52.979 52.037 -0.015 0.000 0.760 83 A CB -0.379 18.626 19.000 0.008 0.000 1.005 83 A HN 0.455 nan 8.150 nan 0.000 0.506 84 G N 1.309 110.079 108.800 -0.050 0.000 2.259 84 G HA2 -0.244 4.005 3.960 0.482 0.000 0.217 84 G HA3 -0.244 4.005 3.960 0.482 0.000 0.217 84 G C 0.850 175.738 174.900 -0.021 0.000 1.001 84 G CA 0.270 45.342 45.100 -0.047 0.000 0.627 84 G HN 0.755 nan 8.290 nan 0.000 0.501 85 L N 0.757 121.961 121.223 -0.032 0.000 2.362 85 L HA -0.012 4.617 4.340 0.482 0.000 0.219 85 L C 2.856 179.769 176.870 0.073 0.000 1.134 85 L CA 1.562 56.390 54.840 -0.021 0.000 0.807 85 L CB -0.318 41.686 42.059 -0.091 0.000 0.927 85 L HN 0.305 nan 8.230 nan 0.000 0.447 86 Q N -0.072 119.734 119.800 0.010 0.000 2.234 86 Q HA -0.181 4.448 4.340 0.482 0.000 0.206 86 Q C 1.943 178.111 176.000 0.280 0.000 0.980 86 Q CA 1.285 57.163 55.803 0.125 0.000 0.869 86 Q CB -0.252 28.468 28.738 -0.031 0.000 0.912 86 Q HN 0.476 nan 8.270 nan 0.000 0.436 87 N N -0.315 118.494 118.700 0.182 0.000 2.166 87 N HA -0.102 4.927 4.740 0.482 0.000 0.186 87 N C 1.776 177.411 175.510 0.209 0.000 1.019 87 N CA 1.479 54.647 53.050 0.197 0.000 0.856 87 N CB -0.468 38.111 38.487 0.154 0.000 0.993 87 N HN 0.410 nan 8.380 nan 0.000 0.426 88 G N 0.272 109.168 108.800 0.161 0.000 2.402 88 G HA2 -0.215 4.034 3.960 0.482 0.000 0.216 88 G HA3 -0.215 4.034 3.960 0.482 0.000 0.216 88 G C 1.395 176.414 174.900 0.200 0.000 1.162 88 G CA 0.074 45.239 45.100 0.109 0.000 0.777 88 G HN 0.257 nan 8.290 nan 0.000 0.539 89 F N 1.726 121.776 119.950 0.167 0.000 2.134 89 F HA -0.015 4.801 4.527 0.482 0.000 0.299 89 F C 2.577 178.521 175.800 0.241 0.000 1.097 89 F CA 1.604 59.778 58.000 0.290 0.000 1.264 89 F CB 0.155 39.484 39.000 0.548 0.000 1.001 89 F HN -0.078 nan 8.300 nan 0.000 0.479 90 K N -0.121 120.479 120.400 0.335 0.000 2.097 90 K HA -0.206 4.404 4.320 0.482 0.000 0.206 90 K C 2.076 178.662 176.600 -0.024 0.000 1.049 90 K CA 1.446 57.827 56.287 0.156 0.000 0.933 90 K CB -1.285 31.338 32.500 0.205 0.000 0.717 90 K HN 0.401 nan 8.250 nan 0.000 0.442 91 F N 1.697 121.513 119.950 -0.224 0.000 2.171 91 F HA -0.123 4.694 4.527 0.483 0.000 0.300 91 F C 1.776 177.387 175.800 -0.315 0.000 1.090 91 F CA 1.210 58.947 58.000 -0.439 0.000 1.293 91 F CB -0.144 38.405 39.000 -0.752 0.000 1.013 91 F HN -0.124 nan 8.300 nan 0.000 0.486 92 L N -0.113 121.113 121.223 0.004 0.000 2.492 92 L HA -0.054 4.575 4.340 0.482 0.000 0.223 92 L C 2.171 178.903 176.870 -0.229 0.000 1.132 92 L CA 0.499 55.283 54.840 -0.093 0.000 0.850 92 L CB -0.653 41.406 42.059 0.001 0.000 0.966 92 L HN 0.170 nan 8.230 nan 0.000 0.454 93 E N 0.944 120.971 120.200 -0.287 0.000 2.049 93 E HA -0.217 4.422 4.350 0.482 0.000 0.198 93 E C -0.582 175.907 176.600 -0.185 0.000 1.007 93 E CA 1.581 57.828 56.400 -0.254 0.000 0.809 93 E CB -0.950 28.625 29.700 -0.207 0.000 0.749 93 E HN 0.458 nan 8.360 nan 0.000 0.450 94 P HA -0.126 nan 4.420 nan 0.000 0.220 94 P C 1.441 178.630 177.300 -0.184 0.000 1.148 94 P CA 1.057 64.034 63.100 -0.205 0.000 0.803 94 P CB -0.036 31.516 31.700 -0.247 0.000 0.782 95 I N -0.196 120.266 120.570 -0.181 0.000 2.202 95 I HA -0.205 4.254 4.170 0.482 0.000 0.242 95 I C 2.626 178.751 176.117 0.013 0.000 1.091 95 I CA 1.566 62.823 61.300 -0.071 0.000 1.368 95 I CB -1.916 36.016 38.000 -0.114 0.000 1.058 95 I HN 0.126 nan 8.210 nan 0.000 0.410 96 H N 0.903 119.867 119.070 -0.176 0.000 2.423 96 H HA -0.163 4.682 4.556 0.482 0.000 0.297 96 H C 2.374 177.582 175.328 -0.201 0.000 1.075 96 H CA 1.155 57.082 56.048 -0.202 0.000 1.342 96 H CB 0.380 30.002 29.762 -0.232 0.000 1.395 96 H HN 0.187 nan 8.280 nan 0.000 0.530 97 K N 0.894 121.236 120.400 -0.097 0.000 2.057 97 K HA -0.194 4.415 4.320 0.482 0.000 0.207 97 K C 2.111 178.580 176.600 -0.218 0.000 1.049 97 K CA 1.776 57.963 56.287 -0.168 0.000 0.931 97 K CB 0.037 32.443 32.500 -0.157 0.000 0.714 97 K HN 0.369 nan 8.250 nan 0.000 0.440 98 E N -0.741 119.279 120.200 -0.301 0.000 2.158 98 E HA -0.098 4.541 4.350 0.482 0.000 0.191 98 E C -0.377 175.754 176.600 -0.782 0.000 0.982 98 E CA 0.598 56.655 56.400 -0.571 0.000 0.823 98 E CB 0.214 29.451 29.700 -0.772 0.000 0.766 98 E HN 0.217 nan 8.360 nan 0.000 0.468 99 F N 0.856 120.669 119.950 -0.228 0.000 2.471 99 F HA 0.316 5.132 4.527 0.482 0.000 0.318 99 F C -1.896 173.574 175.800 -0.551 0.000 1.308 99 F CA -2.234 55.466 58.000 -0.500 0.000 1.162 99 F CB 1.560 40.102 39.000 -0.764 0.000 1.383 99 F HN -0.015 nan 8.300 nan 0.000 0.552 100 P HA -0.176 nan 4.420 nan 0.000 0.223 100 P C 1.431 178.718 177.300 -0.022 0.000 1.144 100 P CA 1.384 64.412 63.100 -0.121 0.000 0.783 100 P CB -0.065 31.581 31.700 -0.089 0.000 0.771 101 W N -0.218 121.140 121.300 0.097 0.000 2.519 101 W HA 0.168 5.118 4.660 0.483 0.000 0.266 101 W C 0.832 177.422 176.519 0.118 0.000 1.253 101 W CA -0.449 56.945 57.345 0.081 0.000 1.274 101 W CB -1.245 28.243 29.460 0.047 0.000 1.114 101 W HN -0.149 nan 8.180 nan 0.000 0.596 102 I N 3.973 124.360 120.570 -0.304 0.000 2.474 102 I HA 0.046 4.505 4.170 0.482 0.000 0.287 102 I C 1.105 177.221 176.117 -0.001 0.000 1.048 102 I CA -0.170 61.028 61.300 -0.170 0.000 1.383 102 I CB 1.120 38.756 38.000 -0.607 0.000 1.412 102 I HN -0.117 nan 8.210 nan 0.000 0.531 103 S N 4.401 120.137 115.700 0.060 0.000 2.584 103 S HA 0.109 4.868 4.470 0.482 0.000 0.270 103 S C 1.030 175.498 174.600 -0.220 0.000 1.346 103 S CA -0.334 57.857 58.200 -0.015 0.000 1.018 103 S CB 1.515 64.697 63.200 -0.030 0.000 0.899 103 S HN 0.738 nan 8.310 nan 0.000 0.542 104 S N 2.053 117.600 115.700 -0.255 0.000 2.356 104 S HA -0.007 4.752 4.470 0.482 0.000 0.223 104 S C 2.173 176.307 174.600 -0.776 0.000 1.032 104 S CA 1.244 59.055 58.200 -0.650 0.000 1.005 104 S CB -1.248 61.717 63.200 -0.391 0.000 0.867 104 S HN 0.959 nan 8.310 nan 0.000 0.449 105 G N 1.780 110.410 108.800 -0.284 0.000 2.440 105 G HA2 -0.248 4.001 3.960 0.482 0.000 0.218 105 G HA3 -0.248 4.001 3.960 0.482 0.000 0.218 105 G C 1.044 175.949 174.900 0.008 0.000 1.154 105 G CA 1.164 46.232 45.100 -0.054 0.000 0.767 105 G HN 0.375 nan 8.290 nan 0.000 0.552 106 D N -0.148 120.263 120.400 0.017 0.000 2.117 106 D HA -0.077 4.852 4.640 0.482 0.000 0.197 106 D C 2.365 178.763 176.300 0.165 0.000 0.987 106 D CA 0.469 54.651 54.000 0.304 0.000 0.829 106 D CB -0.271 40.768 40.800 0.398 0.000 0.961 106 D HN 0.235 nan 8.370 nan 0.000 0.460 107 L N -0.066 121.041 121.223 -0.194 0.000 2.027 107 L HA -0.104 4.525 4.340 0.482 0.000 0.206 107 L C 1.885 178.674 176.870 -0.136 0.000 1.074 107 L CA 1.487 56.128 54.840 -0.331 0.000 0.745 107 L CB -0.659 40.993 42.059 -0.678 0.000 0.898 107 L HN -0.116 nan 8.230 nan 0.000 0.433 108 F N 0.002 119.933 119.950 -0.032 0.000 2.134 108 F HA -0.168 4.651 4.527 0.486 0.000 0.299 108 F C 2.910 178.730 175.800 0.034 0.000 1.097 108 F CA 1.209 59.209 58.000 0.001 0.000 1.264 108 F CB -1.807 37.214 39.000 0.036 0.000 1.001 108 F HN 0.327 nan 8.300 nan 0.000 0.479 109 S N 0.229 116.103 115.700 0.290 0.000 2.383 109 S HA -0.142 4.617 4.470 0.482 0.000 0.227 109 S C 1.994 176.701 174.600 0.178 0.000 1.026 109 S CA 0.929 59.296 58.200 0.279 0.000 0.981 109 S CB -1.040 62.401 63.200 0.402 0.000 0.818 109 S HN 0.270 nan 8.310 nan 0.000 0.472 110 L N 2.822 124.031 121.223 -0.023 0.000 2.141 110 L HA 0.221 4.850 4.340 0.482 0.000 0.209 110 L C 2.369 179.091 176.870 -0.248 0.000 1.094 110 L CA 1.721 56.268 54.840 -0.489 0.000 0.763 110 L CB -1.395 40.176 42.059 -0.812 0.000 0.908 110 L HN 0.389 nan 8.230 nan 0.000 0.437 111 G N -0.985 107.749 108.800 -0.110 0.000 2.418 111 G HA2 -0.218 4.031 3.960 0.482 0.000 0.217 111 G HA3 -0.218 4.031 3.960 0.482 0.000 0.217 111 G C 1.504 176.392 174.900 -0.021 0.000 1.158 111 G CA 0.583 45.638 45.100 -0.076 0.000 0.771 111 G HN 0.575 nan 8.290 nan 0.000 0.545 112 G N 0.260 109.122 108.800 0.104 0.000 2.402 112 G HA2 -0.100 4.149 3.960 0.482 0.000 0.216 112 G HA3 -0.100 4.149 3.960 0.482 0.000 0.216 112 G C 1.771 176.838 174.900 0.279 0.000 1.162 112 G CA 1.095 46.349 45.100 0.257 0.000 0.777 112 G HN 0.307 nan 8.290 nan 0.000 0.539 113 V N 1.088 121.156 119.914 0.256 0.000 2.295 113 V HA -0.188 4.221 4.120 0.482 0.000 0.246 113 V C 3.192 179.351 176.094 0.109 0.000 1.049 113 V CA 2.403 64.853 62.300 0.249 0.000 1.024 113 V CB -0.900 31.061 31.823 0.231 0.000 0.648 113 V HN 0.393 nan 8.190 nan 0.000 0.447 114 T N 0.394 114.910 114.554 -0.064 0.000 2.684 114 T HA -0.197 4.442 4.350 0.482 0.000 0.267 114 T C 2.053 176.622 174.700 -0.219 0.000 1.036 114 T CA 1.682 63.572 62.100 -0.350 0.000 1.148 114 T CB -0.482 67.968 68.868 -0.697 0.000 0.863 114 T HN 0.577 nan 8.240 nan 0.000 0.436 115 A N 1.048 123.785 122.820 -0.138 0.000 1.865 115 A HA -0.075 4.534 4.320 0.482 0.000 0.217 115 A C 2.620 180.155 177.584 -0.082 0.000 1.191 115 A CA 1.585 53.563 52.037 -0.099 0.000 0.623 115 A CB -1.155 17.805 19.000 -0.068 0.000 0.826 115 A HN 0.340 nan 8.150 nan 0.000 0.444 116 V N 0.149 119.996 119.914 -0.110 0.000 2.287 116 V HA -0.350 4.059 4.120 0.482 0.000 0.248 116 V C 2.715 178.655 176.094 -0.256 0.000 1.053 116 V CA 2.395 64.523 62.300 -0.286 0.000 1.027 116 V CB -0.961 30.588 31.823 -0.456 0.000 0.646 116 V HN 0.649 nan 8.190 nan 0.000 0.447 117 Q N -0.759 118.979 119.800 -0.103 0.000 2.079 117 Q HA -0.192 4.437 4.340 0.482 0.000 0.200 117 Q C 2.301 178.326 176.000 0.041 0.000 0.974 117 Q CA 1.289 57.090 55.803 -0.003 0.000 0.840 117 Q CB -0.214 28.637 28.738 0.189 0.000 0.898 117 Q HN 0.595 nan 8.270 nan 0.000 0.430 118 E N 0.390 120.609 120.200 0.032 0.000 2.204 118 E HA -0.076 4.563 4.350 0.482 0.000 0.194 118 E C 1.391 178.014 176.600 0.039 0.000 0.989 118 E CA 0.818 57.242 56.400 0.039 0.000 0.824 118 E CB 0.002 29.691 29.700 -0.018 0.000 0.756 118 E HN 0.439 nan 8.360 nan 0.000 0.477 119 M N 0.153 119.766 119.600 0.021 0.000 2.608 119 M HA 0.027 4.797 4.480 0.482 0.000 0.224 119 M C -0.274 176.083 176.300 0.097 0.000 1.204 119 M CA 0.289 55.625 55.300 0.061 0.000 0.984 119 M CB -0.008 32.636 32.600 0.074 0.000 1.691 119 M HN -0.045 nan 8.290 nan 0.000 0.469 120 Q N -1.104 118.742 119.800 0.077 0.000 2.503 120 Q HA -0.142 4.487 4.340 0.482 0.000 0.267 120 Q C 0.455 176.543 176.000 0.146 0.000 1.030 120 Q CA 0.313 56.191 55.803 0.125 0.000 1.041 120 Q CB -2.150 26.685 28.738 0.162 0.000 1.406 120 Q HN 0.756 nan 8.270 nan 0.000 0.524 121 G N 0.958 109.688 108.800 -0.116 0.000 2.525 121 G HA2 0.555 4.804 3.960 0.482 0.000 0.287 121 G HA3 0.555 4.804 3.960 0.482 0.000 0.287 121 G C -2.214 172.308 174.900 -0.631 0.000 1.350 121 G CA -0.769 43.935 45.100 -0.661 0.000 1.039 121 G HN 0.054 nan 8.290 nan 0.000 0.513 122 P HA 0.201 nan 4.420 nan 0.000 0.274 122 P C -0.665 176.496 177.300 -0.231 0.000 1.246 122 P CA -0.423 62.414 63.100 -0.438 0.000 0.795 122 P CB 0.894 32.299 31.700 -0.492 0.000 1.006 123 K N 1.377 121.741 120.400 -0.060 0.000 2.326 123 K HA 0.302 4.911 4.320 0.482 0.000 0.275 123 K C 0.088 176.689 176.600 0.001 0.000 1.018 123 K CA -0.262 56.023 56.287 -0.004 0.000 0.962 123 K CB 0.193 32.706 32.500 0.021 0.000 0.953 123 K HN 0.413 nan 8.250 nan 0.000 0.475 124 I N 5.369 125.979 120.570 0.066 0.000 2.437 124 I HA 0.237 4.696 4.170 0.482 0.000 0.279 124 I C -2.289 173.914 176.117 0.143 0.000 1.028 124 I CA -2.935 58.433 61.300 0.114 0.000 1.142 124 I CB 1.001 39.135 38.000 0.223 0.000 1.266 124 I HN 0.132 nan 8.210 nan 0.000 0.461 125 P HA -0.008 nan 4.420 nan 0.000 0.266 125 P C -0.999 176.375 177.300 0.123 0.000 1.195 125 P CA 0.306 63.423 63.100 0.029 0.000 0.768 125 P CB 0.530 32.192 31.700 -0.063 0.000 0.838 126 W N 4.118 125.360 121.300 -0.096 0.000 3.022 126 W HA 0.469 5.416 4.660 0.477 0.000 0.335 126 W C -1.050 175.364 176.519 -0.175 0.000 1.133 126 W CA -0.622 56.702 57.345 -0.035 0.000 1.219 126 W CB 1.665 31.255 29.460 0.218 0.000 1.409 126 W HN 0.210 nan 8.180 nan 0.000 0.507 127 R N 4.338 124.221 120.500 -1.029 0.000 2.562 127 R HA 0.601 5.230 4.340 0.482 0.000 0.298 127 R C -0.135 175.228 176.300 -1.562 0.000 0.961 127 R CA -0.753 54.671 56.100 -1.127 0.000 0.881 127 R CB 1.257 30.986 30.300 -0.951 0.000 1.159 127 R HN 0.666 nan 8.270 nan 0.000 0.450 128 C N -0.686 117.911 119.300 -1.172 0.000 2.345 128 C HA 0.912 5.661 4.460 0.482 0.000 0.369 128 C C 1.373 176.209 174.990 -0.257 0.000 1.273 128 C CA 0.565 59.082 59.018 -0.835 0.000 2.310 128 C CB 0.571 27.952 27.740 -0.599 0.000 2.219 128 C HN 1.045 nan 8.230 nan 0.000 0.587 129 G N 0.274 109.037 108.800 -0.062 0.000 2.260 129 G HA2 -0.102 4.147 3.960 0.482 0.000 0.179 129 G HA3 -0.102 4.147 3.960 0.482 0.000 0.179 129 G C 0.064 174.920 174.900 -0.073 0.000 1.002 129 G CA -0.317 44.789 45.100 0.009 0.000 0.677 129 G HN 0.940 nan 8.290 nan 0.000 0.486 130 R N 0.263 120.666 120.500 -0.162 0.000 2.570 130 R HA 0.460 5.089 4.340 0.482 0.000 0.277 130 R C -0.252 175.720 176.300 -0.547 0.000 1.039 130 R CA 0.212 56.034 56.100 -0.464 0.000 1.065 130 R CB 1.231 31.368 30.300 -0.271 0.000 0.964 130 R HN 0.093 nan 8.270 nan 0.000 0.428 131 V N 2.943 122.206 119.914 -1.086 0.000 2.540 131 V HA 0.088 4.497 4.120 0.482 0.000 0.302 131 V C -0.454 175.400 176.094 -0.400 0.000 1.035 131 V CA -1.005 60.980 62.300 -0.525 0.000 0.873 131 V CB 1.927 33.596 31.823 -0.256 0.000 0.992 131 V HN 0.670 nan 8.190 nan 0.000 0.428 132 D N 3.189 123.500 120.400 -0.148 0.000 2.493 132 D HA 0.326 5.255 4.640 0.482 0.000 0.240 132 D C 0.527 176.861 176.300 0.057 0.000 1.142 132 D CA 0.628 54.612 54.000 -0.028 0.000 0.872 132 D CB 0.889 41.702 40.800 0.022 0.000 1.173 132 D HN 0.815 nan 8.370 nan 0.000 0.467 133 T N -0.625 114.013 114.554 0.140 0.000 2.932 133 T HA 0.668 5.307 4.350 0.482 0.000 0.289 133 T C -2.662 172.195 174.700 0.261 0.000 1.039 133 T CA -2.278 59.935 62.100 0.188 0.000 1.024 133 T CB 1.680 70.664 68.868 0.194 0.000 1.090 133 T HN -0.068 nan 8.240 nan 0.000 0.496 134 P HA 0.102 nan 4.420 nan 0.000 0.269 134 P C 0.750 177.933 177.300 -0.195 0.000 1.211 134 P CA -0.146 62.986 63.100 0.053 0.000 0.781 134 P CB 0.428 32.135 31.700 0.011 0.000 0.877 135 E N 1.267 121.039 120.200 -0.714 0.000 2.265 135 E HA -0.253 4.386 4.350 0.482 0.000 0.196 135 E C 0.976 177.243 176.600 -0.556 0.000 0.996 135 E CA 1.500 57.042 56.400 -1.429 0.000 0.832 135 E CB -0.244 28.655 29.700 -1.336 0.000 0.756 135 E HN 0.546 nan 8.360 nan 0.000 0.491 136 D N -0.935 119.295 120.400 -0.283 0.000 2.348 136 D HA -0.130 4.799 4.640 0.482 0.000 0.216 136 D C 1.633 177.898 176.300 -0.059 0.000 0.970 136 D CA 1.335 55.254 54.000 -0.136 0.000 0.889 136 D CB -0.187 40.564 40.800 -0.081 0.000 0.912 136 D HN 0.175 nan 8.370 nan 0.000 0.524 137 T N -3.895 110.641 114.554 -0.031 0.000 3.107 137 T HA 0.060 4.699 4.350 0.482 0.000 0.249 137 T C 0.756 175.512 174.700 0.094 0.000 1.096 137 T CA -0.342 61.796 62.100 0.064 0.000 1.012 137 T CB -0.647 68.300 68.868 0.131 0.000 0.977 137 T HN -0.068 nan 8.240 nan 0.000 0.527 138 T N 5.770 120.359 114.554 0.058 0.000 2.867 138 T HA 0.267 4.906 4.350 0.482 0.000 0.297 138 T C -2.306 172.448 174.700 0.089 0.000 0.989 138 T CA -0.801 61.370 62.100 0.119 0.000 1.159 138 T CB 0.784 69.718 68.868 0.110 0.000 0.928 138 T HN 0.328 nan 8.240 nan 0.000 0.538 139 P HA 0.231 nan 4.420 nan 0.000 0.278 139 P C -0.490 176.846 177.300 0.060 0.000 1.238 139 P CA -0.583 62.565 63.100 0.080 0.000 0.794 139 P CB 0.788 32.544 31.700 0.093 0.000 0.955 140 D N 1.422 121.846 120.400 0.040 0.000 2.368 140 D HA 0.083 5.012 4.640 0.482 0.000 0.240 140 D C 0.591 176.910 176.300 0.032 0.000 1.169 140 D CA 0.250 54.269 54.000 0.031 0.000 0.906 140 D CB 0.284 41.097 40.800 0.021 0.000 1.187 140 D HN 0.364 nan 8.370 nan 0.000 0.435 141 N N -0.557 118.159 118.700 0.027 0.000 2.340 141 N HA 0.283 5.312 4.740 0.482 0.000 0.236 141 N C 1.072 176.597 175.510 0.025 0.000 1.296 141 N CA 0.244 53.307 53.050 0.022 0.000 0.896 141 N CB 0.548 39.047 38.487 0.020 0.000 1.127 141 N HN 0.576 nan 8.380 nan 0.000 0.442 142 G N -0.076 108.738 108.800 0.024 0.000 2.176 142 G HA2 -0.259 3.990 3.960 0.482 0.000 0.232 142 G HA3 -0.259 3.990 3.960 0.482 0.000 0.232 142 G C 0.759 175.703 174.900 0.073 0.000 0.986 142 G CA -0.223 44.904 45.100 0.045 0.000 0.643 142 G HN 0.585 nan 8.290 nan 0.000 0.522 143 R N -0.622 119.912 120.500 0.056 0.000 2.280 143 R HA 0.364 4.993 4.340 0.482 0.000 0.195 143 R C 1.146 177.557 176.300 0.184 0.000 0.935 143 R CA 0.025 56.181 56.100 0.093 0.000 1.033 143 R CB 0.198 30.521 30.300 0.037 0.000 0.964 143 R HN 0.395 nan 8.270 nan 0.000 0.489 144 L N 2.614 123.863 121.223 0.043 0.000 2.421 144 L HA 0.293 4.922 4.340 0.482 0.000 0.263 144 L C -1.900 174.924 176.870 -0.078 0.000 1.122 144 L CA -2.146 52.649 54.840 -0.074 0.000 0.804 144 L CB 0.497 42.309 42.059 -0.413 0.000 1.150 144 L HN -0.124 nan 8.230 nan 0.000 0.457 145 P HA 0.122 nan 4.420 nan 0.000 0.278 145 P C -1.383 175.868 177.300 -0.082 0.000 1.238 145 P CA -0.511 62.276 63.100 -0.523 0.000 0.794 145 P CB 0.951 32.026 31.700 -1.041 0.000 0.955 146 D N 0.945 121.346 120.400 0.002 0.000 2.313 146 D HA 0.282 5.211 4.640 0.482 0.000 0.247 146 D C 0.874 177.132 176.300 -0.070 0.000 1.094 146 D CA -0.300 53.660 54.000 -0.067 0.000 0.925 146 D CB 1.169 41.833 40.800 -0.228 0.000 1.188 146 D HN 0.369 nan 8.370 nan 0.000 0.430 147 A N 1.004 123.815 122.820 -0.015 0.000 2.343 147 A HA -0.014 4.595 4.320 0.482 0.000 0.223 147 A C 0.763 178.323 177.584 -0.040 0.000 1.214 147 A CA -0.096 51.912 52.037 -0.049 0.000 0.900 147 A CB 0.148 19.032 19.000 -0.192 0.000 0.942 147 A HN 0.493 nan 8.150 nan 0.000 0.507 148 D N -0.232 120.167 120.400 -0.002 0.000 2.561 148 D HA 0.130 5.059 4.640 0.482 0.000 0.232 148 D C 0.048 176.323 176.300 -0.042 0.000 1.198 148 D CA 0.009 54.032 54.000 0.037 0.000 0.826 148 D CB 0.240 41.089 40.800 0.081 0.000 0.992 148 D HN 0.011 nan 8.370 nan 0.000 0.490 149 K N 0.597 120.933 120.400 -0.107 0.000 2.312 149 K HA 0.349 4.958 4.320 0.482 0.000 0.236 149 K C 0.147 176.798 176.600 0.085 0.000 1.079 149 K CA -0.554 55.662 56.287 -0.117 0.000 0.900 149 K CB 1.097 33.261 32.500 -0.560 0.000 1.297 149 K HN 0.148 nan 8.250 nan 0.000 0.498 150 D N -1.518 118.981 120.400 0.165 0.000 2.569 150 D HA 0.361 5.290 4.640 0.482 0.000 0.266 150 D C 0.812 177.289 176.300 0.296 0.000 1.164 150 D CA -0.575 53.556 54.000 0.219 0.000 1.071 150 D CB 0.254 41.166 40.800 0.186 0.000 1.183 150 D HN 0.328 nan 8.370 nan 0.000 0.613 151 A N -0.136 122.851 122.820 0.277 0.000 1.917 151 A HA -0.033 4.576 4.320 0.482 0.000 0.219 151 A C 2.090 179.871 177.584 0.328 0.000 1.182 151 A CA 2.473 54.729 52.037 0.364 0.000 0.633 151 A CB -1.698 17.482 19.000 0.300 0.000 0.819 151 A HN 0.689 nan 8.150 nan 0.000 0.448 152 G N -1.693 107.248 108.800 0.234 0.000 2.440 152 G HA2 -0.303 3.947 3.960 0.482 0.000 0.218 152 G HA3 -0.303 3.947 3.960 0.482 0.000 0.218 152 G C 1.558 176.607 174.900 0.249 0.000 1.154 152 G CA 1.342 46.559 45.100 0.194 0.000 0.767 152 G HN 0.657 nan 8.290 nan 0.000 0.552 153 Y N 1.150 121.560 120.300 0.183 0.000 2.145 153 Y HA -0.121 4.709 4.550 0.467 0.000 0.286 153 Y C 2.811 178.878 175.900 0.278 0.000 1.145 153 Y CA 1.764 59.982 58.100 0.197 0.000 1.148 153 Y CB -0.349 38.205 38.460 0.156 0.000 0.981 153 Y HN 0.034 nan 8.280 nan 0.000 0.507 154 V N 1.294 121.459 119.914 0.419 0.000 2.287 154 V HA -0.341 4.068 4.120 0.482 0.000 0.248 154 V C 2.572 178.962 176.094 0.494 0.000 1.053 154 V CA 2.404 64.975 62.300 0.450 0.000 1.027 154 V CB -0.825 31.283 31.823 0.474 0.000 0.646 154 V HN 0.405 nan 8.190 nan 0.000 0.447 155 R N -0.258 120.504 120.500 0.437 0.000 2.083 155 R HA -0.179 4.450 4.340 0.482 0.000 0.237 155 R C 2.372 178.822 176.300 0.249 0.000 1.137 155 R CA 2.247 58.569 56.100 0.369 0.000 0.951 155 R CB -0.542 29.887 30.300 0.214 0.000 0.851 155 R HN 0.537 nan 8.270 nan 0.000 0.434 156 T N 0.686 115.331 114.554 0.151 0.000 2.746 156 T HA -0.156 4.483 4.350 0.482 0.000 0.267 156 T C 1.324 176.032 174.700 0.013 0.000 1.039 156 T CA 1.460 63.600 62.100 0.067 0.000 1.142 156 T CB -0.400 68.488 68.868 0.033 0.000 0.866 156 T HN 0.294 nan 8.240 nan 0.000 0.444 157 F N 1.293 121.118 119.950 -0.208 0.000 2.065 157 F HA -0.125 4.344 4.527 -0.098 0.000 0.298 157 F C 1.644 177.332 175.800 -0.187 0.000 1.112 157 F CA 1.326 59.135 58.000 -0.319 0.000 1.212 157 F CB -0.530 38.119 39.000 -0.585 0.000 0.975 157 F HN 0.100 nan 8.300 nan 0.000 0.476 158 F N 0.842 120.855 119.950 0.105 0.000 2.546 158 F HA -0.108 4.779 4.527 0.600 0.000 0.298 158 F C 2.335 178.130 175.800 -0.008 0.000 1.120 158 F CA 1.068 59.111 58.000 0.073 0.000 1.456 158 F CB -0.757 38.376 39.000 0.223 0.000 1.088 158 F HN 0.123 nan 8.300 nan 0.000 0.572 159 Q N -0.401 119.463 119.800 0.105 0.000 2.224 159 Q HA -0.178 4.451 4.340 0.482 0.000 0.203 159 Q C 2.261 178.234 176.000 -0.046 0.000 0.970 159 Q CA 0.827 56.664 55.803 0.057 0.000 0.865 159 Q CB -0.236 28.529 28.738 0.046 0.000 0.922 159 Q HN 0.369 nan 8.270 nan 0.000 0.445 160 R N 0.631 121.035 120.500 -0.161 0.000 2.189 160 R HA -0.043 4.586 4.340 0.482 0.000 0.223 160 R C 1.264 177.415 176.300 -0.249 0.000 1.092 160 R CA 0.693 56.640 56.100 -0.255 0.000 0.989 160 R CB 0.152 30.243 30.300 -0.349 0.000 0.876 160 R HN 0.249 nan 8.270 nan 0.000 0.457 161 L N 0.539 121.736 121.223 -0.042 0.000 2.700 161 L HA 0.111 4.740 4.340 0.482 0.000 0.234 161 L C 0.116 177.231 176.870 0.409 0.000 1.156 161 L CA -0.234 54.787 54.840 0.300 0.000 0.946 161 L CB -0.051 42.221 42.059 0.355 0.000 1.216 161 L HN 0.216 nan 8.230 nan 0.000 0.493 162 N N 1.152 119.985 118.700 0.221 0.000 2.740 162 N HA -0.194 4.835 4.740 0.482 0.000 0.248 162 N C -0.548 175.075 175.510 0.188 0.000 1.062 162 N CA 0.737 53.904 53.050 0.195 0.000 0.704 162 N CB -0.373 38.278 38.487 0.274 0.000 0.968 162 N HN 0.101 nan 8.380 nan 0.000 0.547 163 M N 0.664 120.390 119.600 0.211 0.000 2.364 163 M HA 0.342 5.111 4.480 0.482 0.000 0.334 163 M C 0.608 176.998 176.300 0.150 0.000 1.107 163 M CA -0.721 54.686 55.300 0.178 0.000 0.988 163 M CB 1.480 34.215 32.600 0.224 0.000 1.673 163 M HN 0.340 nan 8.290 nan 0.000 0.441 164 N N 1.040 119.803 118.700 0.105 0.000 2.476 164 N HA 0.259 5.288 4.740 0.482 0.000 0.287 164 N C 0.155 175.740 175.510 0.125 0.000 1.262 164 N CA -0.380 52.733 53.050 0.106 0.000 0.980 164 N CB 0.386 38.920 38.487 0.079 0.000 1.163 164 N HN 0.355 nan 8.380 nan 0.000 0.592 165 D N -0.297 120.192 120.400 0.148 0.000 2.106 165 D HA -0.138 4.791 4.640 0.482 0.000 0.191 165 D C 1.768 178.191 176.300 0.206 0.000 0.997 165 D CA 1.575 55.726 54.000 0.252 0.000 0.834 165 D CB -0.131 40.768 40.800 0.164 0.000 0.956 165 D HN 0.489 nan 8.370 nan 0.000 0.448 166 R N 0.525 121.107 120.500 0.136 0.000 2.083 166 R HA -0.110 4.519 4.340 0.482 0.000 0.237 166 R C 2.289 178.685 176.300 0.161 0.000 1.137 166 R CA 1.152 57.338 56.100 0.143 0.000 0.951 166 R CB -0.258 30.111 30.300 0.116 0.000 0.851 166 R HN 0.376 nan 8.270 nan 0.000 0.434 167 E N 0.185 120.438 120.200 0.089 0.000 2.077 167 E HA -0.155 4.484 4.350 0.482 0.000 0.193 167 E C 2.088 178.638 176.600 -0.084 0.000 0.989 167 E CA 1.327 57.742 56.400 0.025 0.000 0.800 167 E CB -0.024 29.685 29.700 0.014 0.000 0.746 167 E HN 0.097 nan 8.360 nan 0.000 0.452 168 V N 0.881 120.701 119.914 -0.158 0.000 2.261 168 V HA -0.235 4.174 4.120 0.482 0.000 0.246 168 V C 2.344 178.261 176.094 -0.294 0.000 1.047 168 V CA 1.403 63.429 62.300 -0.456 0.000 1.015 168 V CB -0.365 31.206 31.823 -0.420 0.000 0.642 168 V HN 0.136 nan 8.190 nan 0.000 0.446 169 V N 0.328 120.194 119.914 -0.081 0.000 2.343 169 V HA -0.264 4.145 4.120 0.482 0.000 0.247 169 V C 2.695 178.985 176.094 0.326 0.000 1.051 169 V CA 2.018 64.375 62.300 0.095 0.000 1.036 169 V CB -1.203 30.738 31.823 0.197 0.000 0.654 169 V HN 0.559 nan 8.190 nan 0.000 0.451 170 A N -0.176 122.856 122.820 0.354 0.000 1.877 170 A HA -0.169 4.440 4.320 0.482 0.000 0.216 170 A C 2.230 180.052 177.584 0.397 0.000 1.186 170 A CA 1.880 54.132 52.037 0.359 0.000 0.620 170 A CB -0.594 18.528 19.000 0.202 0.000 0.822 170 A HN 0.488 nan 8.150 nan 0.000 0.443 171 L N -1.884 119.390 121.223 0.085 0.000 2.042 171 L HA -0.201 4.428 4.340 0.482 0.000 0.210 171 L C 2.705 179.508 176.870 -0.112 0.000 1.076 171 L CA 1.631 56.461 54.840 -0.017 0.000 0.749 171 L CB -0.373 41.524 42.059 -0.271 0.000 0.893 171 L HN 0.385 nan 8.230 nan 0.000 0.432 172 M N 0.045 119.464 119.600 -0.301 0.000 2.446 172 M HA -0.080 4.689 4.480 0.482 0.000 0.263 172 M C 1.940 177.625 176.300 -1.025 0.000 1.066 172 M CA 1.215 56.113 55.300 -0.670 0.000 1.087 172 M CB -0.702 31.585 32.600 -0.523 0.000 1.406 172 M HN 0.182 nan 8.290 nan 0.000 0.459 173 G N -0.915 107.581 108.800 -0.507 0.000 2.501 173 G HA2 -0.124 4.125 3.960 0.482 0.000 0.220 173 G HA3 -0.124 4.125 3.960 0.482 0.000 0.220 173 G C 1.483 175.984 174.900 -0.665 0.000 1.114 173 G CA 0.783 45.468 45.100 -0.691 0.000 0.757 173 G HN 0.611 nan 8.290 nan 0.000 0.559 174 A N -0.123 122.420 122.820 -0.462 0.000 2.172 174 A HA 0.002 4.611 4.320 0.482 0.000 0.216 174 A C 1.748 179.145 177.584 -0.312 0.000 1.154 174 A CA 0.891 52.703 52.037 -0.377 0.000 0.701 174 A CB -0.658 18.275 19.000 -0.110 0.000 0.789 174 A HN 0.618 nan 8.150 nan 0.000 0.465 175 H N -1.091 117.603 119.070 -0.627 0.000 2.563 175 H HA 0.149 4.992 4.556 0.478 0.000 0.272 175 H C 2.030 177.184 175.328 -0.290 0.000 1.005 175 H CA 0.089 55.853 56.048 -0.474 0.000 1.171 175 H CB 0.207 29.602 29.762 -0.610 0.000 1.351 175 H HN 0.600 nan 8.280 nan 0.000 0.602 176 A N 0.630 123.312 122.820 -0.231 0.000 2.072 176 A HA 0.070 4.679 4.320 0.482 0.000 0.216 176 A C 0.922 178.414 177.584 -0.153 0.000 1.156 176 A CA 0.068 52.008 52.037 -0.162 0.000 0.701 176 A CB 0.031 18.876 19.000 -0.259 0.000 0.816 176 A HN 0.177 nan 8.150 nan 0.000 0.458 177 L N -0.690 120.441 121.223 -0.154 0.000 2.395 177 L HA 0.512 5.141 4.340 0.482 0.000 0.269 177 L C 1.523 178.366 176.870 -0.044 0.000 1.133 177 L CA 0.189 54.977 54.840 -0.086 0.000 0.812 177 L CB 0.350 42.373 42.059 -0.059 0.000 1.125 177 L HN 0.560 nan 8.230 nan 0.000 0.452 178 G N 2.681 111.467 108.800 -0.023 0.000 2.596 178 G HA2 -0.295 3.954 3.960 0.482 0.000 0.295 178 G HA3 -0.295 3.954 3.960 0.482 0.000 0.295 178 G C -0.358 174.502 174.900 -0.067 0.000 1.240 178 G CA 0.688 45.779 45.100 -0.015 0.000 0.985 178 G HN 0.997 nan 8.290 nan 0.000 0.555 179 K N -2.032 118.297 120.400 -0.117 0.000 2.672 179 K HA 0.636 5.245 4.320 0.482 0.000 0.295 179 K C -0.605 175.801 176.600 -0.323 0.000 1.042 179 K CA -0.232 55.921 56.287 -0.223 0.000 0.869 179 K CB 0.827 33.154 32.500 -0.288 0.000 1.541 179 K HN 1.267 nan 8.250 nan 0.000 0.396 180 T N -0.763 113.628 114.554 -0.273 0.000 2.907 180 T HA 0.465 5.104 4.350 0.482 0.000 0.284 180 T C -0.757 173.771 174.700 -0.287 0.000 1.004 180 T CA -0.568 61.441 62.100 -0.151 0.000 1.063 180 T CB 0.494 69.361 68.868 -0.000 0.000 0.992 180 T HN 0.580 nan 8.240 nan 0.000 0.483 181 H N 1.706 120.802 119.070 0.043 0.000 2.589 181 H HA 0.422 5.265 4.556 0.479 0.000 0.335 181 H C 0.707 176.054 175.328 0.032 0.000 1.019 181 H CA -0.980 55.082 56.048 0.023 0.000 1.213 181 H CB 1.514 31.278 29.762 0.004 0.000 1.472 181 H HN 0.456 nan 8.280 nan 0.000 0.508 182 L N 3.030 124.316 121.223 0.105 0.000 2.043 182 L HA -0.249 4.380 4.340 0.482 0.000 0.212 182 L C 2.376 179.269 176.870 0.039 0.000 1.075 182 L CA 2.519 57.385 54.840 0.044 0.000 0.752 182 L CB -0.602 41.463 42.059 0.010 0.000 0.891 182 L HN 0.804 nan 8.230 nan 0.000 0.432 183 K N -1.188 119.246 120.400 0.057 0.000 2.211 183 K HA -0.115 4.494 4.320 0.482 0.000 0.203 183 K C 1.809 178.431 176.600 0.036 0.000 1.050 183 K CA 1.689 57.996 56.287 0.033 0.000 0.945 183 K CB -0.925 31.591 32.500 0.026 0.000 0.732 183 K HN 0.560 nan 8.250 nan 0.000 0.451 184 N N -0.149 118.593 118.700 0.070 0.000 2.278 184 N HA -0.063 4.966 4.740 0.482 0.000 0.181 184 N C 1.777 177.339 175.510 0.087 0.000 1.023 184 N CA 2.018 55.108 53.050 0.065 0.000 0.862 184 N CB 0.491 39.025 38.487 0.078 0.000 1.003 184 N HN 0.583 nan 8.380 nan 0.000 0.431 185 S N -2.250 113.524 115.700 0.123 0.000 2.687 185 S HA 0.386 5.145 4.470 0.482 0.000 0.247 185 S C 1.144 175.783 174.600 0.065 0.000 1.050 185 S CA 0.380 58.675 58.200 0.158 0.000 1.063 185 S CB 1.007 64.376 63.200 0.282 0.000 1.039 185 S HN 0.348 nan 8.310 nan 0.000 0.580 186 G N 0.434 109.207 108.800 -0.045 0.000 2.136 186 G HA2 -0.221 4.028 3.960 0.482 0.000 0.242 186 G HA3 -0.221 4.028 3.960 0.482 0.000 0.242 186 G C -0.352 174.227 174.900 -0.536 0.000 0.989 186 G CA 0.277 45.218 45.100 -0.265 0.000 0.682 186 G HN 0.555 nan 8.290 nan 0.000 0.522 187 Y N -0.780 119.527 120.300 0.011 0.000 2.512 187 Y HA 0.711 5.549 4.550 0.479 0.000 0.348 187 Y C 0.003 175.896 175.900 -0.012 0.000 0.990 187 Y CA -1.275 56.823 58.100 -0.002 0.000 1.033 187 Y CB 2.320 40.778 38.460 -0.003 0.000 1.259 187 Y HN 0.162 nan 8.280 nan 0.000 0.461 188 E N 0.890 121.169 120.200 0.132 0.000 2.292 188 E HA 0.721 5.360 4.350 0.482 0.000 0.272 188 E C -0.654 175.968 176.600 0.036 0.000 0.881 188 E CA -0.257 56.170 56.400 0.045 0.000 0.754 188 E CB 1.955 31.668 29.700 0.022 0.000 1.201 188 E HN 0.932 nan 8.360 nan 0.000 0.425 189 G N 3.685 112.473 108.800 -0.020 0.000 2.465 189 G HA2 0.072 4.321 3.960 0.482 0.000 0.681 189 G HA3 0.072 4.321 3.960 0.482 0.000 0.681 189 G C -3.050 171.845 174.900 -0.009 0.000 1.340 189 G CA -0.505 44.600 45.100 0.009 0.000 0.884 189 G HN 0.489 nan 8.290 nan 0.000 0.650 190 P HA 0.426 nan 4.420 nan 0.000 0.281 190 P C 0.921 178.266 177.300 0.074 0.000 1.264 190 P CA 0.391 63.503 63.100 0.019 0.000 0.824 190 P CB 1.619 33.343 31.700 0.040 0.000 1.092 191 G N -0.424 108.374 108.800 -0.004 0.000 2.683 191 G HA2 0.381 4.630 3.960 0.482 0.000 0.213 191 G HA3 0.381 4.630 3.960 0.482 0.000 0.213 191 G C 0.616 175.381 174.900 -0.224 0.000 1.142 191 G CA 0.439 45.544 45.100 0.008 0.000 0.793 191 G HN 0.802 nan 8.290 nan 0.000 0.534 192 G N -1.982 106.582 108.800 -0.393 0.000 2.634 192 G HA2 0.526 4.776 3.960 0.482 0.000 0.309 192 G HA3 0.526 4.776 3.960 0.482 0.000 0.309 192 G C 0.507 175.132 174.900 -0.458 0.000 1.299 192 G CA 0.336 44.893 45.100 -0.905 0.000 0.798 192 G HN 0.405 nan 8.290 nan 0.000 0.490 193 A N -0.821 121.825 122.820 -0.290 0.000 1.903 193 A HA 0.596 5.205 4.320 0.482 0.000 0.213 193 A C 1.767 179.351 177.584 -0.001 0.000 1.185 193 A CA 1.863 53.922 52.037 0.037 0.000 0.628 193 A CB -0.511 18.566 19.000 0.128 0.000 0.830 193 A HN 1.867 nan 8.150 nan 0.000 0.446 194 A N 1.537 124.334 122.820 -0.040 0.000 2.923 194 A HA 0.390 4.999 4.320 0.482 0.000 0.306 194 A C 0.499 178.061 177.584 -0.037 0.000 1.542 194 A CA -0.126 51.900 52.037 -0.017 0.000 1.225 194 A CB -0.735 18.261 19.000 -0.007 0.000 1.147 194 A HN 0.555 nan 8.150 nan 0.000 0.542 195 N N 0.957 119.643 118.700 -0.023 0.000 2.398 195 N HA -0.074 4.955 4.740 0.482 0.000 0.188 195 N C 0.165 175.671 175.510 -0.008 0.000 1.122 195 N CA 0.610 53.641 53.050 -0.032 0.000 0.866 195 N CB -0.051 38.418 38.487 -0.030 0.000 0.970 195 N HN 0.557 nan 8.380 nan 0.000 0.462 196 N N -0.739 117.971 118.700 0.017 0.000 2.241 196 N HA 0.132 5.161 4.740 0.482 0.000 0.238 196 N C -1.256 174.288 175.510 0.056 0.000 1.244 196 N CA -0.521 52.551 53.050 0.038 0.000 0.880 196 N CB 0.379 38.898 38.487 0.053 0.000 1.179 196 N HN -0.066 nan 8.380 nan 0.000 0.513 197 V N 1.230 121.175 119.914 0.052 0.000 2.588 197 V HA 0.413 4.822 4.120 0.482 0.000 0.304 197 V C -1.065 175.089 176.094 0.101 0.000 1.042 197 V CA -0.981 61.373 62.300 0.090 0.000 0.877 197 V CB 1.765 33.637 31.823 0.081 0.000 0.996 197 V HN 0.181 nan 8.190 nan 0.000 0.425 198 F N 5.456 125.405 119.950 -0.001 0.000 2.438 198 F HA 0.550 5.364 4.527 0.478 0.000 0.360 198 F C 0.747 176.644 175.800 0.161 0.000 1.118 198 F CA 0.433 58.413 58.000 -0.034 0.000 1.164 198 F CB 0.592 39.464 39.000 -0.214 0.000 1.131 198 F HN 0.719 nan 8.300 nan 0.000 0.527 199 T N 1.181 115.734 114.554 -0.002 0.000 2.696 199 T HA 0.256 4.895 4.350 0.482 0.000 0.291 199 T C 0.087 174.870 174.700 0.138 0.000 1.095 199 T CA -0.850 61.392 62.100 0.236 0.000 1.026 199 T CB 1.299 70.236 68.868 0.115 0.000 1.390 199 T HN 0.448 nan 8.240 nan 0.000 0.513 200 N N -0.430 118.375 118.700 0.175 0.000 2.295 200 N HA 0.047 5.076 4.740 0.482 0.000 0.221 200 N C 0.857 176.354 175.510 -0.021 0.000 1.129 200 N CA -0.085 52.962 53.050 -0.006 0.000 0.836 200 N CB 0.015 38.560 38.487 0.096 0.000 1.040 200 N HN 0.893 nan 8.380 nan 0.000 0.494 201 E N 0.062 120.220 120.200 -0.070 0.000 2.209 201 E HA -0.228 4.411 4.350 0.482 0.000 0.196 201 E C 1.070 177.588 176.600 -0.137 0.000 0.993 201 E CA 0.643 56.990 56.400 -0.088 0.000 0.819 201 E CB -0.235 29.398 29.700 -0.110 0.000 0.745 201 E HN 0.370 nan 8.360 nan 0.000 0.477 202 F N 0.492 120.184 119.950 -0.430 0.000 2.095 202 F HA -0.257 4.561 4.527 0.485 0.000 0.298 202 F C 1.426 176.921 175.800 -0.508 0.000 1.104 202 F CA 1.766 59.438 58.000 -0.546 0.000 1.232 202 F CB -0.435 38.059 39.000 -0.843 0.000 0.987 202 F HN 0.078 nan 8.300 nan 0.000 0.475 203 Y N -0.005 120.187 120.300 -0.181 0.000 2.220 203 Y HA -0.107 4.731 4.550 0.480 0.000 0.291 203 Y C 2.380 178.182 175.900 -0.162 0.000 1.129 203 Y CA 1.251 59.219 58.100 -0.220 0.000 1.161 203 Y CB -1.044 37.353 38.460 -0.105 0.000 0.997 203 Y HN 0.033 nan 8.280 nan 0.000 0.522 204 L N -0.098 121.141 121.223 0.026 0.000 2.046 204 L HA -0.250 4.379 4.340 0.482 0.000 0.208 204 L C 2.017 178.893 176.870 0.010 0.000 1.077 204 L CA 1.287 56.138 54.840 0.018 0.000 0.747 204 L CB -0.522 41.546 42.059 0.015 0.000 0.896 204 L HN 0.251 nan 8.230 nan 0.000 0.432 205 N N 0.054 118.745 118.700 -0.015 0.000 2.142 205 N HA -0.132 4.897 4.740 0.482 0.000 0.186 205 N C 1.954 177.655 175.510 0.317 0.000 1.023 205 N CA 1.115 54.233 53.050 0.114 0.000 0.852 205 N CB -0.360 38.188 38.487 0.101 0.000 0.998 205 N HN 0.254 nan 8.380 nan 0.000 0.424 206 L N 0.467 121.721 121.223 0.051 0.000 2.079 206 L HA -0.134 4.495 4.340 0.482 0.000 0.210 206 L C 2.001 178.980 176.870 0.182 0.000 1.081 206 L CA 0.996 55.843 54.840 0.011 0.000 0.752 206 L CB -0.255 41.546 42.059 -0.430 0.000 0.896 206 L HN 0.156 nan 8.230 nan 0.000 0.433 207 L N -1.408 119.858 121.223 0.071 0.000 2.202 207 L HA -0.066 4.563 4.340 0.482 0.000 0.205 207 L C 1.788 178.692 176.870 0.057 0.000 1.083 207 L CA 1.094 55.964 54.840 0.049 0.000 0.790 207 L CB -0.340 41.725 42.059 0.010 0.000 0.942 207 L HN 0.312 nan 8.230 nan 0.000 0.452 208 N N -1.296 117.433 118.700 0.048 0.000 2.409 208 N HA 0.001 5.030 4.740 0.482 0.000 0.174 208 N C 0.262 175.727 175.510 -0.075 0.000 1.037 208 N CA -0.105 52.944 53.050 -0.003 0.000 0.898 208 N CB 0.505 38.991 38.487 -0.001 0.000 1.010 208 N HN 0.175 nan 8.380 nan 0.000 0.445 209 E N 1.360 121.468 120.200 -0.154 0.000 2.374 209 E HA 0.095 4.734 4.350 0.482 0.000 0.260 209 E C -0.795 175.452 176.600 -0.588 0.000 1.101 209 E CA 0.226 56.329 56.400 -0.495 0.000 0.907 209 E CB 0.656 29.747 29.700 -1.015 0.000 1.014 209 E HN 0.089 nan 8.360 nan 0.000 0.427 210 D N 2.034 122.122 120.400 -0.519 0.000 2.443 210 D HA 0.148 5.077 4.640 0.482 0.000 0.221 210 D C -0.546 175.591 176.300 -0.271 0.000 1.097 210 D CA -0.235 53.604 54.000 -0.269 0.000 0.865 210 D CB 0.124 40.846 40.800 -0.130 0.000 1.034 210 D HN 0.163 nan 8.370 nan 0.000 0.511 211 W N 2.193 123.593 121.300 0.167 0.000 2.316 211 W HA 0.296 5.249 4.660 0.488 0.000 0.321 211 W C 0.814 177.546 176.519 0.355 0.000 1.203 211 W CA -0.727 56.780 57.345 0.271 0.000 1.214 211 W CB 1.154 30.814 29.460 0.332 0.000 1.169 211 W HN -0.127 nan 8.180 nan 0.000 0.561 212 K N 2.971 123.679 120.400 0.513 0.000 2.345 212 K HA 0.408 5.017 4.320 0.482 0.000 0.255 212 K C -1.252 175.320 176.600 -0.046 0.000 0.934 212 K CA -1.372 55.060 56.287 0.241 0.000 0.801 212 K CB 2.151 34.708 32.500 0.095 0.000 1.137 212 K HN 0.230 nan 8.250 nan 0.000 0.424 213 L N 3.480 124.387 121.223 -0.528 0.000 2.385 213 L HA 0.155 4.784 4.340 0.482 0.000 0.281 213 L C -0.578 176.002 176.870 -0.483 0.000 1.106 213 L CA 0.918 55.123 54.840 -1.058 0.000 0.856 213 L CB -0.238 41.000 42.059 -1.369 0.000 1.186 213 L HN 0.604 nan 8.230 nan 0.000 0.453 214 E N 3.968 123.950 120.200 -0.363 0.000 2.393 214 E HA 0.490 5.129 4.350 0.482 0.000 0.265 214 E C -1.048 175.453 176.600 -0.165 0.000 0.941 214 E CA -1.168 55.114 56.400 -0.196 0.000 0.801 214 E CB 1.884 31.521 29.700 -0.104 0.000 1.313 214 E HN 0.378 nan 8.360 nan 0.000 0.435 215 K N 1.580 121.913 120.400 -0.112 0.000 2.244 215 K HA 0.243 4.852 4.320 0.482 0.000 0.260 215 K C -0.536 176.023 176.600 -0.068 0.000 0.951 215 K CA -0.595 55.636 56.287 -0.092 0.000 0.826 215 K CB 0.975 33.424 32.500 -0.085 0.000 1.108 215 K HN 0.454 nan 8.250 nan 0.000 0.433 216 N N 0.625 119.286 118.700 -0.065 0.000 2.418 216 N HA 0.063 5.093 4.740 0.482 0.000 0.283 216 N C 0.149 175.621 175.510 -0.063 0.000 1.267 216 N CA -0.337 52.682 53.050 -0.053 0.000 0.975 216 N CB 0.390 38.849 38.487 -0.046 0.000 1.167 216 N HN 0.330 nan 8.380 nan 0.000 0.581 217 D N -1.351 119.017 120.400 -0.053 0.000 2.378 217 D HA -0.010 4.920 4.640 0.482 0.000 0.222 217 D C 0.625 176.886 176.300 -0.064 0.000 0.980 217 D CA 0.725 54.695 54.000 -0.050 0.000 0.907 217 D CB -0.279 40.500 40.800 -0.035 0.000 0.899 217 D HN 0.666 nan 8.370 nan 0.000 0.527 218 A N 0.460 123.223 122.820 -0.094 0.000 2.387 218 A HA 0.099 4.708 4.320 0.482 0.000 0.234 218 A C 0.904 178.416 177.584 -0.120 0.000 1.253 218 A CA -0.066 51.904 52.037 -0.113 0.000 0.894 218 A CB -0.193 18.710 19.000 -0.162 0.000 0.963 218 A HN 0.111 nan 8.150 nan 0.000 0.508 219 N N -0.096 118.542 118.700 -0.103 0.000 2.776 219 N HA -0.139 4.890 4.740 0.482 0.000 0.250 219 N C -1.106 174.337 175.510 -0.111 0.000 1.112 219 N CA 0.974 53.969 53.050 -0.092 0.000 0.733 219 N CB -1.630 36.814 38.487 -0.072 0.000 1.097 219 N HN 0.555 nan 8.380 nan 0.000 0.558 220 N N 0.780 119.388 118.700 -0.154 0.000 2.370 220 N HA 0.251 5.280 4.740 0.482 0.000 0.303 220 N C -0.607 174.847 175.510 -0.093 0.000 1.103 220 N CA -0.374 52.578 53.050 -0.164 0.000 0.848 220 N CB 1.002 39.257 38.487 -0.387 0.000 1.235 220 N HN 0.238 nan 8.380 nan 0.000 0.496 221 E N 0.954 121.130 120.200 -0.041 0.000 2.331 221 E HA 0.192 4.831 4.350 0.482 0.000 0.272 221 E C -0.207 176.401 176.600 0.015 0.000 1.036 221 E CA -0.300 56.054 56.400 -0.076 0.000 0.864 221 E CB 1.023 30.637 29.700 -0.142 0.000 1.035 221 E HN 0.500 nan 8.360 nan 0.000 0.408 222 Q N 1.253 120.993 119.800 -0.100 0.000 2.522 222 Q HA 0.352 4.981 4.340 0.482 0.000 0.285 222 Q C -1.633 174.249 176.000 -0.197 0.000 0.982 222 Q CA -1.014 54.775 55.803 -0.024 0.000 0.805 222 Q CB 0.821 29.666 28.738 0.179 0.000 1.457 222 Q HN 0.409 nan 8.270 nan 0.000 0.394 223 W N 1.655 122.921 121.300 -0.057 0.000 2.331 223 W HA 0.445 5.391 4.660 0.477 0.000 0.306 223 W C -0.715 175.945 176.519 0.235 0.000 1.162 223 W CA 0.202 57.533 57.345 -0.024 0.000 1.232 223 W CB 1.180 30.471 29.460 -0.280 0.000 1.235 223 W HN 0.441 nan 8.180 nan 0.000 0.479 224 D N 1.524 122.206 120.400 0.469 0.000 2.457 224 D HA 0.409 5.338 4.640 0.482 0.000 0.240 224 D C -0.354 176.145 176.300 0.331 0.000 1.041 224 D CA -0.495 53.756 54.000 0.418 0.000 0.861 224 D CB 2.004 42.909 40.800 0.175 0.000 1.394 224 D HN 0.250 nan 8.370 nan 0.000 0.473 225 S N 0.209 115.972 115.700 0.105 0.000 2.648 225 S HA 0.337 5.096 4.470 0.482 0.000 0.305 225 S C 0.889 175.369 174.600 -0.199 0.000 1.094 225 S CA -0.735 57.326 58.200 -0.232 0.000 0.983 225 S CB 2.323 65.114 63.200 -0.681 0.000 1.101 225 S HN 0.142 nan 8.310 nan 0.000 0.514 226 K N 1.248 121.515 120.400 -0.223 0.000 2.209 226 K HA 0.010 4.619 4.320 0.482 0.000 0.204 226 K C 1.876 178.321 176.600 -0.258 0.000 1.048 226 K CA 1.109 57.284 56.287 -0.187 0.000 0.940 226 K CB -0.913 31.493 32.500 -0.157 0.000 0.729 226 K HN 0.619 nan 8.250 nan 0.000 0.451 227 S N -0.186 115.267 115.700 -0.411 0.000 2.507 227 S HA 0.006 4.765 4.470 0.482 0.000 0.235 227 S C 1.312 175.502 174.600 -0.683 0.000 0.988 227 S CA 0.947 58.771 58.200 -0.626 0.000 0.944 227 S CB -0.049 62.537 63.200 -1.023 0.000 0.762 227 S HN 0.594 nan 8.310 nan 0.000 0.526 228 G N 0.032 108.577 108.800 -0.426 0.000 2.141 228 G HA2 -0.224 4.025 3.960 0.482 0.000 0.231 228 G HA3 -0.224 4.025 3.960 0.482 0.000 0.231 228 G C -0.170 174.720 174.900 -0.018 0.000 0.984 228 G CA -0.167 44.813 45.100 -0.200 0.000 0.660 228 G HN 0.418 nan 8.290 nan 0.000 0.525 229 Y N -0.253 120.084 120.300 0.062 0.000 2.392 229 Y HA 0.843 5.682 4.550 0.482 0.000 0.323 229 Y C 0.615 176.720 175.900 0.341 0.000 1.291 229 Y CA -1.128 57.076 58.100 0.173 0.000 1.345 229 Y CB 1.044 39.633 38.460 0.216 0.000 1.320 229 Y HN 0.446 nan 8.280 nan 0.000 0.518 230 M N 0.739 120.655 119.600 0.526 0.000 2.569 230 M HA 0.785 5.554 4.480 0.482 0.000 0.279 230 M C -1.754 174.636 176.300 0.149 0.000 1.253 230 M CA -0.932 54.605 55.300 0.395 0.000 0.867 230 M CB 2.387 35.119 32.600 0.220 0.000 1.727 230 M HN 0.313 nan 8.290 nan 0.000 0.467 231 M N 2.426 122.020 119.600 -0.010 0.000 2.446 231 M HA 0.580 5.349 4.480 0.482 0.000 0.294 231 M C -1.332 174.961 176.300 -0.011 0.000 1.158 231 M CA -0.463 54.743 55.300 -0.157 0.000 0.899 231 M CB 2.189 34.453 32.600 -0.560 0.000 1.687 231 M HN 0.930 nan 8.290 nan 0.000 0.455 232 L N 3.110 124.299 121.223 -0.057 0.000 2.466 232 L HA 0.243 4.872 4.340 0.482 0.000 0.257 232 L C -1.307 175.609 176.870 0.076 0.000 1.189 232 L CA -1.426 53.340 54.840 -0.124 0.000 0.813 232 L CB 0.176 42.074 42.059 -0.268 0.000 1.118 232 L HN 0.447 nan 8.230 nan 0.000 0.471 233 P HA -0.166 nan 4.420 nan 0.000 0.216 233 P C 1.436 178.851 177.300 0.192 0.000 1.150 233 P CA 1.506 64.760 63.100 0.256 0.000 0.843 233 P CB 0.009 31.821 31.700 0.187 0.000 0.787 234 T N -4.087 110.537 114.554 0.118 0.000 2.867 234 T HA -0.117 4.523 4.350 0.482 0.000 0.268 234 T C 1.431 176.207 174.700 0.128 0.000 1.057 234 T CA 1.184 63.370 62.100 0.144 0.000 1.136 234 T CB -0.878 68.083 68.868 0.156 0.000 0.874 234 T HN 0.043 nan 8.240 nan 0.000 0.466 235 D N 0.308 120.783 120.400 0.125 0.000 2.103 235 D HA -0.040 4.889 4.640 0.482 0.000 0.199 235 D C 1.712 177.985 176.300 -0.044 0.000 0.978 235 D CA 0.992 55.078 54.000 0.143 0.000 0.829 235 D CB -0.504 40.409 40.800 0.188 0.000 0.981 235 D HN 0.430 nan 8.370 nan 0.000 0.464 236 Y N 2.082 122.232 120.300 -0.250 0.000 2.274 236 Y HA -0.231 4.606 4.550 0.479 0.000 0.290 236 Y C 2.443 178.179 175.900 -0.273 0.000 1.145 236 Y CA 1.568 59.385 58.100 -0.471 0.000 1.203 236 Y CB -0.216 37.768 38.460 -0.794 0.000 0.984 236 Y HN -0.044 nan 8.280 nan 0.000 0.533 237 S N -0.475 115.223 115.700 -0.005 0.000 2.469 237 S HA -0.181 4.578 4.470 0.482 0.000 0.238 237 S C 1.817 176.435 174.600 0.031 0.000 0.998 237 S CA 1.298 59.527 58.200 0.048 0.000 0.957 237 S CB -0.952 62.355 63.200 0.178 0.000 0.764 237 S HN 0.549 nan 8.310 nan 0.000 0.514 238 L N 0.978 122.159 121.223 -0.069 0.000 2.362 238 L HA 0.128 4.757 4.340 0.482 0.000 0.219 238 L C 2.194 179.025 176.870 -0.064 0.000 1.134 238 L CA 1.101 55.910 54.840 -0.053 0.000 0.807 238 L CB -0.644 41.344 42.059 -0.118 0.000 0.927 238 L HN 0.550 nan 8.230 nan 0.000 0.447 239 I N -5.353 115.060 120.570 -0.263 0.000 4.018 239 I HA 0.055 4.514 4.170 0.482 0.000 0.337 239 I C 1.866 177.817 176.117 -0.276 0.000 1.327 239 I CA 0.117 61.244 61.300 -0.288 0.000 1.100 239 I CB 0.094 37.833 38.000 -0.434 0.000 1.025 239 I HN 0.115 nan 8.210 nan 0.000 0.396 240 Q N 1.349 121.005 119.800 -0.241 0.000 2.204 240 Q HA 0.055 4.684 4.340 0.482 0.000 0.198 240 Q C 0.603 176.584 176.000 -0.031 0.000 0.946 240 Q CA 0.592 56.315 55.803 -0.134 0.000 0.859 240 Q CB 0.341 29.040 28.738 -0.066 0.000 0.946 240 Q HN 0.510 nan 8.270 nan 0.000 0.474 241 D N 1.042 121.458 120.400 0.026 0.000 2.312 241 D HA 0.019 4.948 4.640 0.482 0.000 0.252 241 D C -1.712 174.580 176.300 -0.014 0.000 1.150 241 D CA -1.915 52.091 54.000 0.010 0.000 0.870 241 D CB 1.613 42.419 40.800 0.010 0.000 1.153 241 D HN -0.037 nan 8.370 nan 0.000 0.457 242 P HA -0.161 nan 4.420 nan 0.000 0.216 242 P C 0.921 178.195 177.300 -0.043 0.000 1.150 242 P CA 1.135 64.212 63.100 -0.039 0.000 0.837 242 P CB 0.485 32.162 31.700 -0.039 0.000 0.786 243 K N -1.169 119.179 120.400 -0.087 0.000 2.025 243 K HA -0.124 4.485 4.320 0.482 0.000 0.207 243 K C 2.440 179.042 176.600 0.003 0.000 1.049 243 K CA 1.279 57.513 56.287 -0.088 0.000 0.933 243 K CB -0.597 31.798 32.500 -0.175 0.000 0.714 243 K HN 0.110 nan 8.250 nan 0.000 0.438 244 Y N 1.153 121.440 120.300 -0.022 0.000 2.224 244 Y HA -0.163 4.675 4.550 0.478 0.000 0.289 244 Y C 2.184 178.058 175.900 -0.043 0.000 1.146 244 Y CA 0.320 58.409 58.100 -0.018 0.000 1.182 244 Y CB -0.730 37.731 38.460 0.002 0.000 0.983 244 Y HN -0.004 nan 8.280 nan 0.000 0.524 245 L N -0.576 120.709 121.223 0.104 0.000 2.042 245 L HA -0.210 4.419 4.340 0.482 0.000 0.210 245 L C 2.290 179.148 176.870 -0.020 0.000 1.076 245 L CA 1.846 56.692 54.840 0.010 0.000 0.749 245 L CB -0.991 41.052 42.059 -0.027 0.000 0.893 245 L HN 0.017 nan 8.230 nan 0.000 0.432 246 S N -0.371 115.314 115.700 -0.026 0.000 2.370 246 S HA -0.138 4.621 4.470 0.482 0.000 0.226 246 S C 1.922 176.454 174.600 -0.113 0.000 1.033 246 S CA 1.820 59.984 58.200 -0.060 0.000 1.011 246 S CB -0.436 62.732 63.200 -0.054 0.000 0.852 246 S HN 0.519 nan 8.310 nan 0.000 0.457 247 I N 0.771 121.272 120.570 -0.115 0.000 2.353 247 I HA -0.097 4.362 4.170 0.482 0.000 0.248 247 I C 2.146 178.049 176.117 -0.356 0.000 1.119 247 I CA 0.666 61.800 61.300 -0.278 0.000 1.417 247 I CB -0.477 37.422 38.000 -0.168 0.000 1.078 247 I HN 0.123 nan 8.210 nan 0.000 0.421 248 V N 1.259 121.105 119.914 -0.115 0.000 2.332 248 V HA -0.306 4.103 4.120 0.482 0.000 0.248 248 V C 2.466 178.509 176.094 -0.086 0.000 1.055 248 V CA 1.938 64.236 62.300 -0.004 0.000 1.038 248 V CB -0.665 31.209 31.823 0.085 0.000 0.651 248 V HN 0.398 nan 8.190 nan 0.000 0.450 249 K N -0.396 119.948 120.400 -0.094 0.000 2.097 249 K HA -0.226 4.383 4.320 0.482 0.000 0.206 249 K C 2.228 178.757 176.600 -0.118 0.000 1.049 249 K CA 1.637 57.877 56.287 -0.079 0.000 0.933 249 K CB -0.174 32.287 32.500 -0.066 0.000 0.717 249 K HN 0.554 nan 8.250 nan 0.000 0.442 250 E N 0.101 120.173 120.200 -0.213 0.000 2.051 250 E HA -0.204 4.435 4.350 0.482 0.000 0.192 250 E C 1.648 178.142 176.600 -0.176 0.000 0.991 250 E CA 1.289 57.547 56.400 -0.236 0.000 0.799 250 E CB 0.007 29.477 29.700 -0.383 0.000 0.748 250 E HN 0.292 nan 8.360 nan 0.000 0.449 251 Y N -0.132 120.008 120.300 -0.267 0.000 2.373 251 Y HA 0.025 4.862 4.550 0.480 0.000 0.293 251 Y C 2.172 177.906 175.900 -0.277 0.000 1.129 251 Y CA 0.699 58.560 58.100 -0.398 0.000 1.226 251 Y CB -0.762 37.038 38.460 -1.101 0.000 1.000 251 Y HN 0.141 nan 8.280 nan 0.000 0.549 252 A N -0.203 122.594 122.820 -0.039 0.000 2.066 252 A HA -0.108 4.501 4.320 0.482 0.000 0.218 252 A C 1.729 179.332 177.584 0.032 0.000 1.157 252 A CA 1.357 53.423 52.037 0.049 0.000 0.670 252 A CB -0.357 18.678 19.000 0.059 0.000 0.804 252 A HN 0.392 nan 8.150 nan 0.000 0.453 253 N N -0.411 118.298 118.700 0.015 0.000 2.187 253 N HA 0.052 5.081 4.740 0.482 0.000 0.212 253 N C -1.003 174.525 175.510 0.030 0.000 1.152 253 N CA 0.192 53.251 53.050 0.015 0.000 0.872 253 N CB 0.825 39.310 38.487 -0.004 0.000 1.025 253 N HN 0.315 nan 8.380 nan 0.000 0.514 254 D N 0.620 121.058 120.400 0.064 0.000 2.337 254 D HA 0.130 5.060 4.640 0.482 0.000 0.238 254 D C 0.698 177.076 176.300 0.130 0.000 1.331 254 D CA -0.138 53.912 54.000 0.083 0.000 0.967 254 D CB 0.859 41.716 40.800 0.095 0.000 1.382 254 D HN -0.088 nan 8.370 nan 0.000 0.549 255 Q N 1.028 120.867 119.800 0.065 0.000 2.084 255 Q HA -0.163 4.466 4.340 0.482 0.000 0.202 255 Q C 0.934 176.918 176.000 -0.027 0.000 0.978 255 Q CA 1.505 57.330 55.803 0.036 0.000 0.844 255 Q CB 0.242 28.911 28.738 -0.116 0.000 0.898 255 Q HN 0.422 nan 8.270 nan 0.000 0.426 256 D N 0.674 121.045 120.400 -0.048 0.000 2.117 256 D HA -0.185 4.744 4.640 0.482 0.000 0.197 256 D C 1.807 178.173 176.300 0.110 0.000 0.987 256 D CA 1.180 55.166 54.000 -0.022 0.000 0.829 256 D CB 0.081 40.875 40.800 -0.011 0.000 0.961 256 D HN -0.068 nan 8.370 nan 0.000 0.460 257 K N -0.444 120.047 120.400 0.153 0.000 2.063 257 K HA -0.141 4.468 4.320 0.482 0.000 0.208 257 K C 1.932 178.693 176.600 0.268 0.000 1.048 257 K CA 1.096 57.514 56.287 0.218 0.000 0.928 257 K CB -0.908 31.742 32.500 0.251 0.000 0.713 257 K HN 0.224 nan 8.250 nan 0.000 0.442 258 F N 0.201 120.213 119.950 0.104 0.000 2.102 258 F HA -0.116 4.698 4.527 0.478 0.000 0.298 258 F C 1.632 177.519 175.800 0.145 0.000 1.105 258 F CA 1.296 59.185 58.000 -0.185 0.000 1.239 258 F CB -0.667 38.258 39.000 -0.126 0.000 0.991 258 F HN -0.001 nan 8.300 nan 0.000 0.474 259 F N 1.406 121.180 119.950 -0.294 0.000 2.095 259 F HA -0.175 4.642 4.527 0.484 0.000 0.298 259 F C 2.432 178.124 175.800 -0.180 0.000 1.104 259 F CA 1.786 59.596 58.000 -0.316 0.000 1.232 259 F CB -1.111 37.825 39.000 -0.107 0.000 0.987 259 F HN -0.019 nan 8.300 nan 0.000 0.475 260 K N -0.320 120.152 120.400 0.121 0.000 2.057 260 K HA -0.172 4.437 4.320 0.482 0.000 0.207 260 K C 1.688 178.304 176.600 0.026 0.000 1.049 260 K CA 1.648 57.974 56.287 0.066 0.000 0.931 260 K CB -0.321 32.228 32.500 0.082 0.000 0.714 260 K HN 0.162 nan 8.250 nan 0.000 0.440 261 D N 0.295 120.715 120.400 0.033 0.000 2.149 261 D HA -0.122 4.807 4.640 0.482 0.000 0.201 261 D C 1.594 177.874 176.300 -0.033 0.000 0.972 261 D CA 0.729 54.753 54.000 0.039 0.000 0.835 261 D CB -0.209 40.683 40.800 0.152 0.000 0.966 261 D HN 0.069 nan 8.370 nan 0.000 0.476 262 F N 1.146 120.933 119.950 -0.272 0.000 2.134 262 F HA -0.191 4.626 4.527 0.482 0.000 0.299 262 F C 2.503 178.204 175.800 -0.165 0.000 1.097 262 F CA 1.370 59.205 58.000 -0.276 0.000 1.264 262 F CB -0.243 38.401 39.000 -0.593 0.000 1.001 262 F HN -0.149 nan 8.300 nan 0.000 0.479 263 S N 0.158 115.816 115.700 -0.069 0.000 2.353 263 S HA -0.251 4.508 4.470 0.482 0.000 0.222 263 S C 2.128 176.679 174.600 -0.082 0.000 1.035 263 S CA 1.858 60.022 58.200 -0.060 0.000 1.025 263 S CB -0.371 62.809 63.200 -0.034 0.000 0.902 263 S HN 0.481 nan 8.310 nan 0.000 0.440 264 K N 0.727 121.083 120.400 -0.073 0.000 2.026 264 K HA -0.026 4.583 4.320 0.482 0.000 0.208 264 K C 2.449 178.995 176.600 -0.090 0.000 1.048 264 K CA 1.286 57.535 56.287 -0.064 0.000 0.929 264 K CB -0.432 32.048 32.500 -0.034 0.000 0.713 264 K HN 0.444 nan 8.250 nan 0.000 0.439 265 A N 0.812 123.555 122.820 -0.129 0.000 1.930 265 A HA -0.158 4.451 4.320 0.482 0.000 0.217 265 A C 1.979 179.469 177.584 -0.156 0.000 1.175 265 A CA 1.102 53.057 52.037 -0.136 0.000 0.627 265 A CB -0.583 18.324 19.000 -0.154 0.000 0.815 265 A HN 0.299 nan 8.150 nan 0.000 0.443 266 F N 0.656 120.306 119.950 -0.500 0.000 2.146 266 F HA -0.070 4.744 4.527 0.478 0.000 0.298 266 F C 2.224 177.921 175.800 -0.171 0.000 1.096 266 F CA 1.748 59.485 58.000 -0.438 0.000 1.275 266 F CB -0.271 38.308 39.000 -0.701 0.000 1.008 266 F HN 0.467 nan 8.300 nan 0.000 0.480 267 E N 0.339 120.486 120.200 -0.089 0.000 2.077 267 E HA -0.283 4.356 4.350 0.482 0.000 0.193 267 E C 2.363 178.876 176.600 -0.145 0.000 0.989 267 E CA 1.458 57.791 56.400 -0.111 0.000 0.800 267 E CB -0.303 29.357 29.700 -0.066 0.000 0.746 267 E HN 0.407 nan 8.360 nan 0.000 0.452 268 K N 0.330 120.658 120.400 -0.120 0.000 2.063 268 K HA -0.208 4.401 4.320 0.482 0.000 0.208 268 K C 2.320 178.841 176.600 -0.132 0.000 1.048 268 K CA 1.394 57.616 56.287 -0.109 0.000 0.928 268 K CB -0.246 32.212 32.500 -0.070 0.000 0.713 268 K HN 0.202 nan 8.250 nan 0.000 0.442 269 L N 1.135 122.289 121.223 -0.116 0.000 2.012 269 L HA -0.161 4.468 4.340 0.482 0.000 0.210 269 L C 1.898 178.691 176.870 -0.128 0.000 1.073 269 L CA 1.536 56.338 54.840 -0.064 0.000 0.748 269 L CB -0.435 41.625 42.059 0.001 0.000 0.891 269 L HN 0.185 nan 8.230 nan 0.000 0.431 270 L N -0.616 120.474 121.223 -0.221 0.000 2.376 270 L HA -0.078 4.551 4.340 0.482 0.000 0.219 270 L C 2.132 178.934 176.870 -0.113 0.000 1.133 270 L CA 1.351 56.090 54.840 -0.169 0.000 0.816 270 L CB -0.732 41.198 42.059 -0.215 0.000 0.933 270 L HN 0.403 nan 8.230 nan 0.000 0.449 271 E N -1.720 118.397 120.200 -0.138 0.000 2.498 271 E HA 0.036 4.675 4.350 0.482 0.000 0.203 271 E C -0.135 176.324 176.600 -0.235 0.000 1.013 271 E CA -0.310 56.041 56.400 -0.083 0.000 0.927 271 E CB 0.423 30.140 29.700 0.029 0.000 1.012 271 E HN 0.303 nan 8.360 nan 0.000 0.482 272 D N 0.766 120.900 120.400 -0.445 0.000 2.533 272 D HA 0.033 4.962 4.640 0.482 0.000 0.236 272 D C 1.204 176.830 176.300 -1.124 0.000 1.137 272 D CA 1.439 54.841 54.000 -0.997 0.000 0.867 272 D CB 1.092 41.013 40.800 -1.464 0.000 1.170 272 D HN 0.354 nan 8.370 nan 0.000 0.474 273 G N 2.216 110.478 108.800 -0.897 0.000 2.195 273 G HA2 -0.255 3.994 3.960 0.482 0.000 0.246 273 G HA3 -0.255 3.994 3.960 0.482 0.000 0.246 273 G C 0.440 175.236 174.900 -0.174 0.000 0.984 273 G CA -0.168 44.758 45.100 -0.290 0.000 0.633 273 G HN 0.523 nan 8.290 nan 0.000 0.525 274 I N 1.985 122.386 120.570 -0.281 0.000 2.359 274 I HA 0.411 4.870 4.170 0.482 0.000 0.294 274 I C 0.112 175.931 176.117 -0.497 0.000 0.987 274 I CA -0.507 60.545 61.300 -0.412 0.000 1.225 274 I CB 1.795 39.461 38.000 -0.556 0.000 1.366 274 I HN -0.035 nan 8.210 nan 0.000 0.466 275 T N 6.468 120.742 114.554 -0.466 0.000 2.743 275 T HA 0.435 5.074 4.350 0.482 0.000 0.292 275 T C -0.466 173.986 174.700 -0.414 0.000 0.972 275 T CA -0.200 61.711 62.100 -0.315 0.000 0.967 275 T CB 0.097 68.855 68.868 -0.183 0.000 0.926 275 T HN 0.108 nan 8.240 nan 0.000 0.459 276 F N 4.341 124.250 119.950 -0.069 0.000 2.391 276 F HA 0.387 5.202 4.527 0.480 0.000 0.359 276 F C -1.686 174.078 175.800 -0.059 0.000 1.122 276 F CA -2.537 55.418 58.000 -0.075 0.000 1.120 276 F CB 0.406 39.338 39.000 -0.114 0.000 1.142 276 F HN 0.355 nan 8.300 nan 0.000 0.483 277 P HA 0.096 nan 4.420 nan 0.000 0.266 277 P C 0.848 178.179 177.300 0.052 0.000 1.193 277 P CA 0.150 63.283 63.100 0.055 0.000 0.770 277 P CB 0.630 32.356 31.700 0.044 0.000 0.836 278 K N 2.027 122.443 120.400 0.027 0.000 2.152 278 K HA -0.184 4.425 4.320 0.482 0.000 0.206 278 K C 0.995 177.596 176.600 0.002 0.000 1.048 278 K CA 2.241 58.534 56.287 0.010 0.000 0.933 278 K CB -1.329 31.173 32.500 0.004 0.000 0.721 278 K HN 0.808 nan 8.250 nan 0.000 0.447 279 D N -1.071 119.335 120.400 0.009 0.000 2.358 279 D HA 0.386 5.316 4.640 0.482 0.000 0.224 279 D C 0.462 176.767 176.300 0.008 0.000 1.123 279 D CA 0.194 54.197 54.000 0.005 0.000 0.833 279 D CB -0.417 40.390 40.800 0.011 0.000 0.946 279 D HN 0.461 nan 8.370 nan 0.000 0.505 280 A N 1.065 123.891 122.820 0.010 0.000 2.366 280 A HA 0.481 5.090 4.320 0.482 0.000 0.249 280 A C -2.053 175.497 177.584 -0.056 0.000 1.084 280 A CA -0.925 51.117 52.037 0.008 0.000 0.794 280 A CB -0.316 18.721 19.000 0.062 0.000 1.034 280 A HN 0.083 nan 8.150 nan 0.000 0.491 281 P HA 0.197 nan 4.420 nan 0.000 0.269 281 P C -0.089 177.040 177.300 -0.284 0.000 1.215 281 P CA -0.080 62.943 63.100 -0.127 0.000 0.780 281 P CB 0.491 32.139 31.700 -0.086 0.000 0.898 282 S N 2.239 117.789 115.700 -0.251 0.000 2.600 282 S HA 0.240 4.999 4.470 0.482 0.000 0.265 282 S C -2.102 172.198 174.600 -0.500 0.000 1.325 282 S CA -0.695 57.323 58.200 -0.304 0.000 1.002 282 S CB -0.639 62.447 63.200 -0.190 0.000 0.921 282 S HN 0.380 nan 8.310 nan 0.000 0.554 283 P HA 0.160 nan 4.420 nan 0.000 0.268 283 P C -0.898 176.183 177.300 -0.364 0.000 1.205 283 P CA 0.075 62.866 63.100 -0.514 0.000 0.771 283 P CB 0.202 31.688 31.700 -0.358 0.000 0.858 284 F N 2.153 121.991 119.950 -0.187 0.000 2.385 284 F HA 0.405 5.221 4.527 0.482 0.000 0.336 284 F C 0.838 176.384 175.800 -0.422 0.000 1.100 284 F CA -0.499 57.339 58.000 -0.269 0.000 1.116 284 F CB 0.279 39.087 39.000 -0.319 0.000 1.166 284 F HN 0.081 nan 8.300 nan 0.000 0.511 285 I N 4.346 124.819 120.570 -0.161 0.000 2.437 285 I HA 0.232 4.691 4.170 0.482 0.000 0.279 285 I C -0.972 175.070 176.117 -0.125 0.000 1.028 285 I CA -0.542 60.664 61.300 -0.158 0.000 1.142 285 I CB 0.598 38.553 38.000 -0.074 0.000 1.266 285 I HN 0.275 nan 8.210 nan 0.000 0.461 286 F N 4.915 124.923 119.950 0.097 0.000 2.429 286 F HA 0.313 5.128 4.527 0.480 0.000 0.348 286 F C 0.900 176.530 175.800 -0.284 0.000 1.109 286 F CA -0.489 57.394 58.000 -0.194 0.000 1.232 286 F CB 0.486 39.086 39.000 -0.667 0.000 1.157 286 F HN 0.266 nan 8.300 nan 0.000 0.564 287 K N 0.979 121.338 120.400 -0.069 0.000 2.185 287 K HA 0.355 4.964 4.320 0.482 0.000 0.271 287 K C 0.269 176.778 176.600 -0.152 0.000 1.013 287 K CA -0.713 55.539 56.287 -0.058 0.000 0.943 287 K CB 0.716 33.225 32.500 0.015 0.000 0.998 287 K HN 0.742 nan 8.250 nan 0.000 0.468 288 T N -0.970 113.592 114.554 0.014 0.000 2.788 288 T HA 0.132 4.771 4.350 0.482 0.000 0.287 288 T C 1.512 176.299 174.700 0.145 0.000 1.007 288 T CA -0.650 61.545 62.100 0.159 0.000 1.005 288 T CB 0.425 69.387 68.868 0.157 0.000 1.012 288 T HN 0.464 nan 8.240 nan 0.000 0.530 289 L N -0.004 121.335 121.223 0.194 0.000 2.046 289 L HA -0.078 4.551 4.340 0.482 0.000 0.208 289 L C 3.059 179.982 176.870 0.088 0.000 1.077 289 L CA 1.912 56.829 54.840 0.128 0.000 0.747 289 L CB -0.667 41.460 42.059 0.113 0.000 0.896 289 L HN 0.906 nan 8.230 nan 0.000 0.432 290 E N 0.616 120.869 120.200 0.088 0.000 2.085 290 E HA -0.261 4.378 4.350 0.482 0.000 0.194 290 E C 1.942 178.578 176.600 0.060 0.000 0.994 290 E CA 1.510 57.952 56.400 0.070 0.000 0.801 290 E CB 0.069 29.812 29.700 0.072 0.000 0.743 290 E HN 0.504 nan 8.360 nan 0.000 0.453 291 E N -0.101 120.136 120.200 0.062 0.000 2.204 291 E HA -0.176 4.463 4.350 0.482 0.000 0.194 291 E C 1.944 178.570 176.600 0.044 0.000 0.989 291 E CA 0.797 57.226 56.400 0.049 0.000 0.824 291 E CB 0.048 29.776 29.700 0.047 0.000 0.756 291 E HN 0.383 nan 8.360 nan 0.000 0.477 292 Q N -0.631 119.197 119.800 0.047 0.000 2.403 292 Q HA 0.078 4.707 4.340 0.482 0.000 0.203 292 Q C 0.858 176.881 176.000 0.039 0.000 0.932 292 Q CA 0.368 56.196 55.803 0.042 0.000 0.945 292 Q CB 0.826 29.589 28.738 0.042 0.000 1.045 292 Q HN 0.361 nan 8.270 nan 0.000 0.511 293 G N 1.003 109.827 108.800 0.042 0.000 2.176 293 G HA2 -0.271 3.978 3.960 0.482 0.000 0.252 293 G HA3 -0.271 3.978 3.960 0.482 0.000 0.252 293 G C -0.058 174.864 174.900 0.038 0.000 1.024 293 G CA 0.180 45.302 45.100 0.037 0.000 0.755 293 G HN 0.222 nan 8.290 nan 0.000 0.507 294 L N 0.000 121.249 121.223 0.044 0.000 2.949 294 L HA 0.000 4.629 4.340 0.482 0.000 0.249 294 L CA 0.000 54.866 54.840 0.043 0.000 0.813 294 L CB 0.000 42.087 42.059 0.047 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502