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 1z3a_1_B DATA FIRST_RESID 13 DATA SEQUENCE SEVEFSHEYW MRHALTLAKR AWDEREVPVG AVLVHNNRVI GEGWNRPIGR DATA SEQUENCE HDPTAHAEIM ALRQGGLVMQ NYRLIDATLY VTLEPCVMCA GAMIHSRIGR DATA SEQUENCE VVFGARDAKT GAAGSLMDVL HHPGMNHRVE ITEGILADEC AALLSDFFRM DATA SEQUENCE RRQEIK 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.590 174.600 -0.016 0.000 1.055 13 S CA 0.000 58.188 58.200 -0.019 0.000 1.107 13 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 14 E N 2.899 123.087 120.200 -0.020 0.000 2.402 14 E HA 0.332 4.679 4.350 -0.006 0.000 0.244 14 E C -0.483 176.094 176.600 -0.038 0.000 0.945 14 E CA -0.655 55.739 56.400 -0.010 0.000 0.774 14 E CB 1.878 31.586 29.700 0.012 0.000 1.296 14 E HN 0.412 nan 8.360 nan 0.000 0.414 15 V N 2.715 122.586 119.914 -0.073 0.000 2.788 15 V HA -0.106 4.010 4.120 -0.006 0.000 0.307 15 V C 0.816 176.733 176.094 -0.294 0.000 1.069 15 V CA 0.489 62.699 62.300 -0.150 0.000 1.173 15 V CB 0.661 32.412 31.823 -0.120 0.000 0.925 15 V HN 0.715 nan 8.190 nan 0.000 0.492 16 E N 3.710 123.602 120.200 -0.513 0.000 2.465 16 E HA -0.022 4.324 4.350 -0.006 0.000 0.260 16 E C -0.054 175.857 176.600 -1.149 0.000 0.980 16 E CA -0.156 55.537 56.400 -1.179 0.000 0.927 16 E CB 0.039 29.010 29.700 -1.214 0.000 0.934 16 E HN 0.535 nan 8.360 nan 0.000 0.459 17 F N 0.457 119.496 119.950 -1.518 0.000 2.748 17 F HA -0.306 4.218 4.527 -0.005 0.000 0.370 17 F C 0.837 176.507 175.800 -0.217 0.000 0.620 17 F CA 0.971 58.513 58.000 -0.763 0.000 1.233 17 F CB -2.655 36.180 39.000 -0.275 0.000 1.708 17 F HN 0.408 nan 8.300 nan 0.000 0.298 18 S N -0.607 115.048 115.700 -0.074 0.000 2.624 18 S HA 0.329 4.795 4.470 -0.006 0.000 0.263 18 S C 1.175 175.918 174.600 0.238 0.000 1.287 18 S CA 0.267 58.496 58.200 0.049 0.000 0.990 18 S CB 0.803 63.997 63.200 -0.010 0.000 0.950 18 S HN 0.422 nan 8.310 nan 0.000 0.561 19 H N 0.433 119.688 119.070 0.308 0.000 2.387 19 H HA -0.086 4.466 4.556 -0.006 0.000 0.299 19 H C 1.875 177.357 175.328 0.256 0.000 1.099 19 H CA 1.836 58.141 56.048 0.427 0.000 1.315 19 H CB 0.012 30.014 29.762 0.401 0.000 1.380 19 H HN 0.677 nan 8.280 nan 0.000 0.513 20 E N 0.103 120.470 120.200 0.278 0.000 2.150 20 E HA -0.178 4.169 4.350 -0.006 0.000 0.193 20 E C 1.771 178.429 176.600 0.095 0.000 0.985 20 E CA 0.847 57.346 56.400 0.164 0.000 0.814 20 E CB -0.226 29.538 29.700 0.106 0.000 0.752 20 E HN 0.555 nan 8.360 nan 0.000 0.466 21 Y N -0.949 119.294 120.300 -0.094 0.000 2.145 21 Y HA -0.237 4.309 4.550 -0.006 0.000 0.286 21 Y C 1.611 177.349 175.900 -0.269 0.000 1.145 21 Y CA 1.657 59.603 58.100 -0.256 0.000 1.148 21 Y CB -0.324 37.870 38.460 -0.443 0.000 0.981 21 Y HN 0.074 nan 8.280 nan 0.000 0.507 22 W N -0.556 120.734 121.300 -0.016 0.000 2.418 22 W HA -0.158 4.499 4.660 -0.005 0.000 0.292 22 W C 2.394 178.739 176.519 -0.290 0.000 1.213 22 W CA 0.800 57.939 57.345 -0.342 0.000 1.283 22 W CB -0.297 28.504 29.460 -1.098 0.000 1.119 22 W HN 0.141 nan 8.180 nan 0.000 0.542 23 M N 0.700 120.334 119.600 0.057 0.000 2.229 23 M HA -0.092 4.385 4.480 -0.006 0.000 0.264 23 M C 2.097 178.441 176.300 0.074 0.000 1.063 23 M CA 1.617 57.008 55.300 0.150 0.000 1.114 23 M CB -0.470 32.258 32.600 0.214 0.000 1.387 23 M HN -0.074 nan 8.290 nan 0.000 0.420 24 R N -1.743 118.760 120.500 0.006 0.000 2.115 24 R HA -0.194 4.143 4.340 -0.006 0.000 0.230 24 R C 2.259 178.534 176.300 -0.042 0.000 1.111 24 R CA 1.672 57.748 56.100 -0.041 0.000 0.976 24 R CB -0.388 29.855 30.300 -0.095 0.000 0.870 24 R HN 0.551 nan 8.270 nan 0.000 0.445 25 H N -0.050 118.939 119.070 -0.135 0.000 2.357 25 H HA 0.068 4.621 4.556 -0.006 0.000 0.301 25 H C 1.644 176.984 175.328 0.020 0.000 1.082 25 H CA 1.854 57.855 56.048 -0.078 0.000 1.342 25 H CB -0.168 29.574 29.762 -0.032 0.000 1.389 25 H HN 0.306 nan 8.280 nan 0.000 0.511 26 A N 0.484 123.281 122.820 -0.038 0.000 1.972 26 A HA -0.087 4.230 4.320 -0.006 0.000 0.219 26 A C 2.519 180.070 177.584 -0.055 0.000 1.169 26 A CA 1.388 53.405 52.037 -0.033 0.000 0.635 26 A CB -0.877 18.197 19.000 0.123 0.000 0.810 26 A HN 0.483 nan 8.150 nan 0.000 0.446 27 L N 0.007 121.207 121.223 -0.039 0.000 2.131 27 L HA -0.162 4.174 4.340 -0.006 0.000 0.210 27 L C 3.005 179.811 176.870 -0.105 0.000 1.092 27 L CA 1.719 56.530 54.840 -0.048 0.000 0.759 27 L CB -0.646 41.392 42.059 -0.036 0.000 0.903 27 L HN 0.694 nan 8.230 nan 0.000 0.435 28 T N -2.523 111.940 114.554 -0.152 0.000 2.821 28 T HA -0.132 4.214 4.350 -0.006 0.000 0.267 28 T C 1.821 176.386 174.700 -0.225 0.000 1.046 28 T CA 0.793 62.785 62.100 -0.180 0.000 1.139 28 T CB -0.405 68.366 68.868 -0.162 0.000 0.871 28 T HN 0.232 nan 8.240 nan 0.000 0.454 29 L N 1.021 122.099 121.223 -0.242 0.000 2.093 29 L HA 0.088 4.424 4.340 -0.006 0.000 0.208 29 L C 3.374 180.169 176.870 -0.126 0.000 1.085 29 L CA 1.108 55.823 54.840 -0.208 0.000 0.755 29 L CB -0.820 41.207 42.059 -0.054 0.000 0.904 29 L HN 0.383 nan 8.230 nan 0.000 0.435 30 A N 0.235 123.021 122.820 -0.057 0.000 1.940 30 A HA -0.223 4.094 4.320 -0.006 0.000 0.219 30 A C 2.293 179.863 177.584 -0.024 0.000 1.176 30 A CA 1.640 53.672 52.037 -0.009 0.000 0.631 30 A CB -0.351 18.647 19.000 -0.004 0.000 0.814 30 A HN 0.344 nan 8.150 nan 0.000 0.446 31 K N -0.711 119.634 120.400 -0.092 0.000 2.283 31 K HA -0.062 4.255 4.320 -0.006 0.000 0.202 31 K C 2.143 178.691 176.600 -0.087 0.000 1.048 31 K CA 0.924 57.154 56.287 -0.095 0.000 0.948 31 K CB -0.122 32.255 32.500 -0.205 0.000 0.742 31 K HN 0.440 nan 8.250 nan 0.000 0.458 32 R N 0.485 120.827 120.500 -0.262 0.000 2.092 32 R HA -0.048 4.289 4.340 -0.006 0.000 0.231 32 R C 2.375 178.548 176.300 -0.212 0.000 1.119 32 R CA 1.144 56.983 56.100 -0.435 0.000 0.970 32 R CB -0.293 29.321 30.300 -1.144 0.000 0.864 32 R HN 0.142 nan 8.270 nan 0.000 0.440 33 A N 1.392 124.182 122.820 -0.051 0.000 1.902 33 A HA -0.190 4.126 4.320 -0.006 0.000 0.217 33 A C 1.852 179.515 177.584 0.131 0.000 1.181 33 A CA 0.971 53.121 52.037 0.187 0.000 0.623 33 A CB -0.882 18.222 19.000 0.173 0.000 0.818 33 A HN 0.592 nan 8.150 nan 0.000 0.443 34 W N 1.585 122.839 121.300 -0.077 0.000 2.317 34 W HA -0.213 4.443 4.660 -0.006 0.000 0.318 34 W C 1.015 177.581 176.519 0.077 0.000 1.227 34 W CA 2.319 59.671 57.345 0.012 0.000 1.269 34 W CB -0.704 28.760 29.460 0.007 0.000 1.155 34 W HN 0.420 nan 8.180 nan 0.000 0.484 35 D N 0.128 120.802 120.400 0.456 0.000 2.182 35 D HA -0.178 4.459 4.640 -0.006 0.000 0.201 35 D C 1.663 178.062 176.300 0.165 0.000 0.986 35 D CA 1.558 55.738 54.000 0.299 0.000 0.847 35 D CB -0.472 40.410 40.800 0.136 0.000 0.942 35 D HN 0.443 nan 8.370 nan 0.000 0.467 36 E N 0.114 120.401 120.200 0.144 0.000 2.476 36 E HA 0.045 4.392 4.350 -0.006 0.000 0.191 36 E C -0.091 176.568 176.600 0.099 0.000 1.064 36 E CA -0.155 56.319 56.400 0.123 0.000 0.866 36 E CB 0.297 30.102 29.700 0.174 0.000 0.952 36 E HN 0.002 nan 8.360 nan 0.000 0.492 37 R N 0.756 121.315 120.500 0.098 0.000 3.531 37 R HA -0.140 4.197 4.340 -0.006 0.000 0.280 37 R C -0.655 175.744 176.300 0.164 0.000 1.130 37 R CA 0.722 56.893 56.100 0.118 0.000 0.757 37 R CB -2.676 27.652 30.300 0.047 0.000 1.218 37 R HN 0.287 nan 8.270 nan 0.000 0.454 38 E N -0.104 120.124 120.200 0.046 0.000 2.222 38 E HA 0.385 4.731 4.350 -0.006 0.000 0.267 38 E C 0.159 176.473 176.600 -0.476 0.000 0.963 38 E CA -1.194 55.169 56.400 -0.062 0.000 0.837 38 E CB 1.850 31.550 29.700 -0.001 0.000 1.183 38 E HN -0.108 nan 8.360 nan 0.000 0.403 39 V N 4.254 123.872 119.914 -0.493 0.000 2.584 39 V HA -0.023 4.093 4.120 -0.006 0.000 0.303 39 V C -1.813 173.904 176.094 -0.628 0.000 1.035 39 V CA -0.412 61.398 62.300 -0.816 0.000 1.172 39 V CB -0.148 31.486 31.823 -0.316 0.000 0.896 39 V HN 0.463 nan 8.190 nan 0.000 0.486 40 P HA 0.209 nan 4.420 nan 0.000 0.263 40 P C -0.798 176.423 177.300 -0.131 0.000 1.601 40 P CA 0.152 63.081 63.100 -0.284 0.000 1.161 40 P CB 0.512 32.137 31.700 -0.125 0.000 1.730 41 V N 3.263 123.132 119.914 -0.075 0.000 2.588 41 V HA 0.756 4.872 4.120 -0.006 0.000 0.304 41 V C 0.638 176.766 176.094 0.055 0.000 1.042 41 V CA -0.515 61.773 62.300 -0.021 0.000 0.877 41 V CB 2.275 34.060 31.823 -0.063 0.000 0.996 41 V HN 0.565 nan 8.190 nan 0.000 0.425 42 G N 2.285 111.127 108.800 0.069 0.000 2.533 42 G HA2 0.891 4.848 3.960 -0.006 0.000 0.304 42 G HA3 0.891 4.848 3.960 -0.006 0.000 0.304 42 G C -1.122 173.844 174.900 0.110 0.000 1.263 42 G CA -0.340 44.826 45.100 0.110 0.000 0.964 42 G HN 1.201 nan 8.290 nan 0.000 0.479 43 A N -0.404 122.495 122.820 0.132 0.000 2.549 43 A HA 0.792 5.109 4.320 -0.006 0.000 0.297 43 A C -1.539 176.140 177.584 0.158 0.000 1.061 43 A CA -0.672 51.451 52.037 0.143 0.000 0.690 43 A CB 2.114 21.183 19.000 0.116 0.000 1.287 43 A HN 1.902 nan 8.150 nan 0.000 0.402 44 V N 2.860 122.895 119.914 0.202 0.000 2.686 44 V HA 0.705 4.822 4.120 -0.006 0.000 0.306 44 V C -1.691 174.502 176.094 0.164 0.000 1.065 44 V CA -0.650 61.774 62.300 0.206 0.000 0.894 44 V CB 1.537 33.552 31.823 0.319 0.000 1.004 44 V HN 1.102 nan 8.190 nan 0.000 0.424 45 L N 7.565 128.836 121.223 0.079 0.000 2.282 45 L HA 0.767 5.104 4.340 -0.006 0.000 0.288 45 L C -0.702 176.131 176.870 -0.062 0.000 1.033 45 L CA 0.217 55.071 54.840 0.024 0.000 0.807 45 L CB 1.636 43.709 42.059 0.022 0.000 1.209 45 L HN 0.532 nan 8.230 nan 0.000 0.423 46 V N 4.883 124.728 119.914 -0.114 0.000 2.604 46 V HA 0.481 4.598 4.120 -0.006 0.000 0.305 46 V C -0.744 175.319 176.094 -0.052 0.000 1.043 46 V CA -0.688 61.469 62.300 -0.240 0.000 0.888 46 V CB 1.610 33.060 31.823 -0.622 0.000 0.995 46 V HN 0.767 nan 8.190 nan 0.000 0.429 47 H N 4.141 123.127 119.070 -0.140 0.000 2.840 47 H HA 0.331 4.884 4.556 -0.005 0.000 0.340 47 H C 0.218 175.496 175.328 -0.084 0.000 1.004 47 H CA -0.310 55.686 56.048 -0.086 0.000 1.288 47 H CB 1.140 30.866 29.762 -0.060 0.000 1.607 47 H HN 0.922 nan 8.280 nan 0.000 0.522 48 N N 3.929 122.368 118.700 -0.434 0.000 2.727 48 N HA -0.288 4.449 4.740 -0.006 0.000 0.249 48 N C -0.354 175.021 175.510 -0.225 0.000 1.048 48 N CA 0.830 53.693 53.050 -0.312 0.000 0.714 48 N CB -1.003 37.315 38.487 -0.281 0.000 0.959 48 N HN 0.870 nan 8.380 nan 0.000 0.544 49 N N -1.450 117.123 118.700 -0.211 0.000 2.708 49 N HA -0.244 4.492 4.740 -0.006 0.000 0.251 49 N C -0.845 174.613 175.510 -0.087 0.000 1.123 49 N CA 1.000 53.913 53.050 -0.228 0.000 0.739 49 N CB -0.242 37.794 38.487 -0.751 0.000 1.113 49 N HN 0.441 nan 8.380 nan 0.000 0.561 50 R N 0.137 120.604 120.500 -0.055 0.000 2.637 50 R HA 0.484 4.820 4.340 -0.006 0.000 0.291 50 R C -0.451 175.845 176.300 -0.006 0.000 0.963 50 R CA -0.837 55.294 56.100 0.052 0.000 0.901 50 R CB 1.852 32.178 30.300 0.043 0.000 1.160 50 R HN -0.135 nan 8.270 nan 0.000 0.457 51 V N 5.133 125.086 119.914 0.064 0.000 2.479 51 V HA 0.029 4.145 4.120 -0.006 0.000 0.281 51 V C 1.354 177.473 176.094 0.042 0.000 1.031 51 V CA 0.481 62.793 62.300 0.021 0.000 1.038 51 V CB 0.477 32.380 31.823 0.134 0.000 0.981 51 V HN 0.738 nan 8.190 nan 0.000 0.478 52 I N 1.854 122.436 120.570 0.020 0.000 4.082 52 I HA 0.699 4.866 4.170 -0.006 0.000 0.337 52 I C 0.708 176.845 176.117 0.034 0.000 1.352 52 I CA 0.055 61.372 61.300 0.028 0.000 1.097 52 I CB 0.669 38.675 38.000 0.010 0.000 1.048 52 I HN 0.598 nan 8.210 nan 0.000 0.393 53 G N 0.865 109.696 108.800 0.052 0.000 2.702 53 G HA2 0.602 4.558 3.960 -0.006 0.000 0.296 53 G HA3 0.602 4.558 3.960 -0.006 0.000 0.296 53 G C -1.851 173.113 174.900 0.108 0.000 1.463 53 G CA -0.449 44.690 45.100 0.065 0.000 0.890 53 G HN 0.187 nan 8.290 nan 0.000 0.534 54 E N -0.754 119.523 120.200 0.128 0.000 2.356 54 E HA 0.704 5.051 4.350 -0.006 0.000 0.275 54 E C -0.410 176.287 176.600 0.162 0.000 0.904 54 E CA -1.049 55.463 56.400 0.187 0.000 0.757 54 E CB 2.951 32.811 29.700 0.266 0.000 1.232 54 E HN 0.910 nan 8.360 nan 0.000 0.442 55 G N 1.251 110.171 108.800 0.200 0.000 2.698 55 G HA2 0.632 4.588 3.960 -0.006 0.000 0.293 55 G HA3 0.632 4.588 3.960 -0.006 0.000 0.293 55 G C -2.161 172.913 174.900 0.291 0.000 1.437 55 G CA -0.812 44.352 45.100 0.106 0.000 0.852 55 G HN 0.515 nan 8.290 nan 0.000 0.499 56 W N -0.066 121.234 121.300 0.000 0.000 3.083 56 W HA 0.693 5.350 4.660 -0.004 0.000 0.333 56 W C -0.771 175.737 176.519 -0.019 0.000 1.217 56 W CA -1.487 55.847 57.345 -0.018 0.000 1.170 56 W CB 1.241 30.686 29.460 -0.025 0.000 1.437 56 W HN 0.587 nan 8.180 nan 0.000 0.557 57 N N 1.625 120.384 118.700 0.098 0.000 2.468 57 N HA 0.248 4.985 4.740 -0.006 0.000 0.265 57 N C -0.194 175.306 175.510 -0.017 0.000 1.199 57 N CA 0.208 53.245 53.050 -0.022 0.000 0.928 57 N CB 0.450 38.891 38.487 -0.077 0.000 1.059 57 N HN 0.582 nan 8.380 nan 0.000 0.467 58 R N 4.122 124.579 120.500 -0.072 0.000 2.522 58 R HA 0.139 4.476 4.340 -0.006 0.000 0.373 58 R C -2.038 174.237 176.300 -0.042 0.000 1.062 58 R CA -0.788 55.278 56.100 -0.056 0.000 1.167 58 R CB 1.036 31.247 30.300 -0.150 0.000 1.378 58 R HN 0.534 nan 8.270 nan 0.000 0.662 59 P HA -0.119 nan 4.420 nan 0.000 0.217 59 P C 1.405 178.706 177.300 0.002 0.000 1.150 59 P CA 1.070 64.184 63.100 0.024 0.000 0.832 59 P CB 0.310 32.065 31.700 0.093 0.000 0.787 60 I N 0.171 120.745 120.570 0.006 0.000 2.142 60 I HA -0.132 4.035 4.170 -0.006 0.000 0.240 60 I C 2.777 178.835 176.117 -0.099 0.000 1.078 60 I CA 1.949 63.250 61.300 0.002 0.000 1.343 60 I CB -1.428 36.589 38.000 0.029 0.000 1.046 60 I HN -0.018 nan 8.210 nan 0.000 0.405 61 G N 0.476 109.210 108.800 -0.109 0.000 2.471 61 G HA2 -0.151 3.805 3.960 -0.006 0.000 0.219 61 G HA3 -0.151 3.805 3.960 -0.006 0.000 0.219 61 G C 1.743 176.447 174.900 -0.326 0.000 1.125 61 G CA 0.188 45.175 45.100 -0.189 0.000 0.775 61 G HN 0.321 nan 8.290 nan 0.000 0.548 62 R N -0.819 119.540 120.500 -0.234 0.000 2.317 62 R HA 0.104 4.441 4.340 -0.006 0.000 0.208 62 R C 0.158 176.370 176.300 -0.147 0.000 0.914 62 R CA -0.142 55.843 56.100 -0.191 0.000 1.060 62 R CB 0.059 30.296 30.300 -0.106 0.000 1.015 62 R HN 0.323 nan 8.270 nan 0.000 0.498 63 H N 0.604 119.674 119.070 0.001 0.000 2.713 63 H HA -0.185 4.367 4.556 -0.006 0.000 0.311 63 H C -0.834 174.489 175.328 -0.008 0.000 1.175 63 H CA 1.060 57.108 56.048 -0.000 0.000 1.143 63 H CB -1.486 28.275 29.762 -0.002 0.000 1.434 63 H HN 0.293 nan 8.280 nan 0.000 0.418 64 D N 0.072 120.509 120.400 0.062 0.000 2.479 64 D HA 0.194 4.830 4.640 -0.006 0.000 0.246 64 D C -1.669 174.638 176.300 0.012 0.000 1.336 64 D CA -1.791 52.224 54.000 0.025 0.000 0.967 64 D CB 1.514 42.310 40.800 -0.007 0.000 1.275 64 D HN -0.002 nan 8.370 nan 0.000 0.577 65 P HA -0.080 nan 4.420 nan 0.000 0.225 65 P C 0.963 178.215 177.300 -0.079 0.000 1.148 65 P CA 0.896 63.991 63.100 -0.008 0.000 0.779 65 P CB 0.033 31.726 31.700 -0.012 0.000 0.780 66 T N -4.046 110.453 114.554 -0.091 0.000 3.107 66 T HA 0.348 4.694 4.350 -0.006 0.000 0.249 66 T C 1.289 175.919 174.700 -0.117 0.000 1.096 66 T CA 0.057 62.062 62.100 -0.159 0.000 1.012 66 T CB -0.603 68.200 68.868 -0.109 0.000 0.977 66 T HN 0.017 nan 8.240 nan 0.000 0.527 67 A N 1.601 124.400 122.820 -0.034 0.000 3.033 67 A HA 0.276 4.593 4.320 -0.006 0.000 0.250 67 A C 0.164 177.804 177.584 0.092 0.000 1.633 67 A CA -0.532 51.498 52.037 -0.011 0.000 1.290 67 A CB -1.164 17.806 19.000 -0.051 0.000 1.048 67 A HN 0.764 nan 8.150 nan 0.000 0.648 68 H N -0.668 118.363 119.070 -0.065 0.000 2.547 68 H HA 0.321 4.874 4.556 -0.005 0.000 0.362 68 H C 1.679 176.969 175.328 -0.063 0.000 1.181 68 H CA -0.320 55.696 56.048 -0.052 0.000 1.376 68 H CB 1.304 31.047 29.762 -0.032 0.000 1.488 68 H HN 0.454 nan 8.280 nan 0.000 0.583 69 A N 2.602 125.456 122.820 0.056 0.000 1.892 69 A HA -0.275 4.042 4.320 -0.006 0.000 0.218 69 A C 2.048 179.660 177.584 0.047 0.000 1.188 69 A CA 2.118 54.177 52.037 0.035 0.000 0.631 69 A CB -0.487 18.553 19.000 0.066 0.000 0.822 69 A HN 0.817 nan 8.150 nan 0.000 0.447 70 E N -0.099 120.143 120.200 0.071 0.000 2.051 70 E HA -0.151 4.195 4.350 -0.006 0.000 0.192 70 E C 1.890 178.512 176.600 0.037 0.000 0.991 70 E CA 1.287 57.722 56.400 0.058 0.000 0.799 70 E CB -0.278 29.459 29.700 0.063 0.000 0.748 70 E HN 0.551 nan 8.360 nan 0.000 0.449 71 I N 0.668 121.257 120.570 0.032 0.000 2.179 71 I HA -0.254 3.913 4.170 -0.006 0.000 0.242 71 I C 2.402 178.509 176.117 -0.016 0.000 1.088 71 I CA 1.435 62.736 61.300 0.002 0.000 1.357 71 I CB -0.918 37.069 38.000 -0.021 0.000 1.051 71 I HN 0.279 nan 8.210 nan 0.000 0.409 72 M N 0.661 120.240 119.600 -0.036 0.000 2.108 72 M HA -0.201 4.276 4.480 -0.006 0.000 0.261 72 M C 2.350 178.629 176.300 -0.035 0.000 1.066 72 M CA 2.283 57.539 55.300 -0.074 0.000 1.107 72 M CB -0.088 32.416 32.600 -0.160 0.000 1.356 72 M HN 0.180 nan 8.290 nan 0.000 0.406 73 A N 0.523 123.343 122.820 -0.001 0.000 1.902 73 A HA -0.119 4.198 4.320 -0.006 0.000 0.217 73 A C 1.997 179.592 177.584 0.019 0.000 1.181 73 A CA 1.503 53.557 52.037 0.028 0.000 0.623 73 A CB -0.972 18.062 19.000 0.057 0.000 0.818 73 A HN 0.605 nan 8.150 nan 0.000 0.443 74 L N -1.148 120.084 121.223 0.015 0.000 2.056 74 L HA -0.169 4.167 4.340 -0.006 0.000 0.207 74 L C 2.863 179.737 176.870 0.007 0.000 1.078 74 L CA 1.356 56.203 54.840 0.012 0.000 0.749 74 L CB -0.481 41.590 42.059 0.020 0.000 0.901 74 L HN 0.345 nan 8.230 nan 0.000 0.433 75 R N -0.275 120.224 120.500 -0.001 0.000 2.081 75 R HA -0.190 4.146 4.340 -0.006 0.000 0.235 75 R C 2.333 178.631 176.300 -0.003 0.000 1.131 75 R CA 1.432 57.529 56.100 -0.005 0.000 0.960 75 R CB -0.357 29.931 30.300 -0.020 0.000 0.856 75 R HN 0.468 nan 8.270 nan 0.000 0.436 76 Q N -0.443 119.355 119.800 -0.003 0.000 2.084 76 Q HA -0.121 4.216 4.340 -0.006 0.000 0.202 76 Q C 2.276 178.280 176.000 0.006 0.000 0.978 76 Q CA 1.494 57.301 55.803 0.006 0.000 0.844 76 Q CB -0.258 28.491 28.738 0.018 0.000 0.898 76 Q HN 0.519 nan 8.270 nan 0.000 0.426 77 G N 0.326 109.128 108.800 0.003 0.000 2.418 77 G HA2 -0.238 3.719 3.960 -0.006 0.000 0.217 77 G HA3 -0.238 3.719 3.960 -0.006 0.000 0.217 77 G C 1.338 176.223 174.900 -0.025 0.000 1.158 77 G CA 0.830 45.923 45.100 -0.013 0.000 0.771 77 G HN 0.483 nan 8.290 nan 0.000 0.545 78 G N 0.852 109.645 108.800 -0.011 0.000 2.418 78 G HA2 -0.158 3.799 3.960 -0.006 0.000 0.217 78 G HA3 -0.158 3.799 3.960 -0.006 0.000 0.217 78 G C 1.801 176.698 174.900 -0.005 0.000 1.158 78 G CA 0.730 45.828 45.100 -0.004 0.000 0.771 78 G HN 0.421 nan 8.290 nan 0.000 0.545 79 L N 0.117 121.340 121.223 -0.001 0.000 2.012 79 L HA -0.113 4.223 4.340 -0.006 0.000 0.210 79 L C 3.024 179.892 176.870 -0.003 0.000 1.073 79 L CA 0.734 55.574 54.840 0.001 0.000 0.748 79 L CB -0.516 41.545 42.059 0.004 0.000 0.891 79 L HN 0.113 nan 8.230 nan 0.000 0.431 80 V N -0.649 119.262 119.914 -0.006 0.000 2.358 80 V HA -0.257 3.859 4.120 -0.006 0.000 0.246 80 V C 2.308 178.387 176.094 -0.025 0.000 1.047 80 V CA 1.447 63.742 62.300 -0.007 0.000 1.035 80 V CB -0.335 31.487 31.823 -0.001 0.000 0.658 80 V HN 0.403 nan 8.190 nan 0.000 0.452 81 M N -1.159 118.413 119.600 -0.048 0.000 2.595 81 M HA 0.094 4.570 4.480 -0.006 0.000 0.248 81 M C 0.924 177.190 176.300 -0.056 0.000 1.119 81 M CA 0.447 55.701 55.300 -0.076 0.000 1.079 81 M CB -0.918 31.601 32.600 -0.135 0.000 1.472 81 M HN 0.463 nan 8.290 nan 0.000 0.501 82 Q N 1.291 121.072 119.800 -0.031 0.000 2.457 82 Q HA -0.197 4.139 4.340 -0.006 0.000 0.283 82 Q C -0.339 175.649 176.000 -0.019 0.000 1.234 82 Q CA 0.475 56.268 55.803 -0.016 0.000 0.877 82 Q CB -1.563 27.167 28.738 -0.014 0.000 1.250 82 Q HN 0.476 nan 8.270 nan 0.000 0.481 83 N N -1.047 117.636 118.700 -0.028 0.000 2.516 83 N HA 0.102 4.839 4.740 -0.006 0.000 0.268 83 N C -0.203 175.288 175.510 -0.032 0.000 1.096 83 N CA -0.472 52.548 53.050 -0.050 0.000 0.954 83 N CB 0.793 39.202 38.487 -0.130 0.000 1.676 83 N HN 0.160 nan 8.380 nan 0.000 0.490 84 Y N 1.368 121.639 120.300 -0.047 0.000 2.509 84 Y HA 0.328 4.875 4.550 -0.005 0.000 0.293 84 Y C 0.321 176.189 175.900 -0.052 0.000 1.133 84 Y CA 0.388 58.461 58.100 -0.046 0.000 1.283 84 Y CB 0.136 38.570 38.460 -0.043 0.000 1.001 84 Y HN 0.134 nan 8.280 nan 0.000 0.555 85 R N 1.936 122.051 120.500 -0.643 0.000 2.221 85 R HA 0.376 4.713 4.340 -0.006 0.000 0.327 85 R C -0.940 175.195 176.300 -0.276 0.000 1.033 85 R CA -0.377 55.428 56.100 -0.491 0.000 0.887 85 R CB 0.992 30.939 30.300 -0.589 0.000 1.057 85 R HN 0.332 nan 8.270 nan 0.000 0.455 86 L N 5.154 126.259 121.223 -0.197 0.000 2.843 86 L HA 0.301 4.637 4.340 -0.006 0.000 0.234 86 L C 0.076 176.865 176.870 -0.135 0.000 1.264 86 L CA -0.591 54.148 54.840 -0.168 0.000 1.052 86 L CB 0.221 42.215 42.059 -0.108 0.000 1.372 86 L HN 0.426 nan 8.230 nan 0.000 0.466 87 I N 1.864 122.349 120.570 -0.141 0.000 2.752 87 I HA -0.091 4.076 4.170 -0.006 0.000 0.289 87 I C 1.016 177.170 176.117 0.062 0.000 1.197 87 I CA 0.832 62.099 61.300 -0.054 0.000 1.432 87 I CB 0.140 38.111 38.000 -0.048 0.000 1.359 87 I HN 0.623 nan 8.210 nan 0.000 0.571 88 D N 1.755 122.212 120.400 0.096 0.000 2.978 88 D HA -0.186 4.451 4.640 -0.006 0.000 0.205 88 D C 0.566 176.967 176.300 0.168 0.000 1.093 88 D CA 1.358 55.437 54.000 0.131 0.000 1.006 88 D CB -0.970 39.914 40.800 0.139 0.000 1.116 88 D HN 0.733 nan 8.370 nan 0.000 0.419 89 A N 0.073 122.997 122.820 0.174 0.000 2.366 89 A HA 0.523 4.839 4.320 -0.006 0.000 0.249 89 A C 0.625 178.233 177.584 0.040 0.000 1.084 89 A CA 0.456 52.581 52.037 0.148 0.000 0.794 89 A CB 0.716 19.756 19.000 0.066 0.000 1.034 89 A HN 0.042 nan 8.150 nan 0.000 0.491 90 T N 1.641 116.189 114.554 -0.011 0.000 2.792 90 T HA 0.473 4.820 4.350 -0.006 0.000 0.280 90 T C -0.804 173.803 174.700 -0.155 0.000 0.990 90 T CA -0.181 61.852 62.100 -0.111 0.000 0.960 90 T CB 0.941 69.726 68.868 -0.138 0.000 0.939 90 T HN 0.543 nan 8.240 nan 0.000 0.439 91 L N 4.559 125.670 121.223 -0.186 0.000 2.287 91 L HA 0.544 4.881 4.340 -0.006 0.000 0.287 91 L C -1.502 175.248 176.870 -0.200 0.000 1.022 91 L CA -0.594 54.184 54.840 -0.102 0.000 0.814 91 L CB 0.248 42.291 42.059 -0.027 0.000 1.217 91 L HN 0.579 nan 8.230 nan 0.000 0.420 92 Y N 4.370 124.689 120.300 0.032 0.000 2.320 92 Y HA 0.619 5.166 4.550 -0.006 0.000 0.334 92 Y C 0.022 175.980 175.900 0.097 0.000 1.055 92 Y CA -0.258 57.889 58.100 0.079 0.000 1.143 92 Y CB 1.792 40.335 38.460 0.140 0.000 1.193 92 Y HN 0.451 nan 8.280 nan 0.000 0.477 93 V N 3.023 123.072 119.914 0.226 0.000 2.888 93 V HA 0.237 4.353 4.120 -0.006 0.000 0.309 93 V C 0.542 176.751 176.094 0.193 0.000 1.114 93 V CA -0.264 62.142 62.300 0.178 0.000 0.940 93 V CB 2.239 34.133 31.823 0.117 0.000 1.021 93 V HN 0.921 nan 8.190 nan 0.000 0.426 94 T N 3.552 118.192 114.554 0.143 0.000 3.072 94 T HA 0.128 4.474 4.350 -0.006 0.000 0.266 94 T C 0.164 174.943 174.700 0.131 0.000 1.127 94 T CA 1.083 63.263 62.100 0.134 0.000 1.107 94 T CB -0.135 68.784 68.868 0.085 0.000 0.910 94 T HN 0.678 nan 8.240 nan 0.000 0.513 95 L N 0.681 121.960 121.223 0.094 0.000 2.422 95 L HA 0.501 4.838 4.340 -0.006 0.000 0.264 95 L C -0.523 176.288 176.870 -0.099 0.000 0.984 95 L CA -1.030 53.831 54.840 0.036 0.000 0.819 95 L CB 2.244 44.301 42.059 -0.004 0.000 1.330 95 L HN 0.152 nan 8.230 nan 0.000 0.410 96 E N 5.711 125.703 120.200 -0.346 0.000 2.608 96 E HA 0.030 4.376 4.350 -0.006 0.000 0.259 96 E C -2.168 174.175 176.600 -0.427 0.000 0.951 96 E CA -0.969 54.878 56.400 -0.921 0.000 0.945 96 E CB 0.489 29.624 29.700 -0.941 0.000 0.916 96 E HN 0.404 nan 8.360 nan 0.000 0.477 97 P HA -0.034 nan 4.420 nan 0.000 0.271 97 P C 0.185 177.421 177.300 -0.107 0.000 1.218 97 P CA -0.470 62.545 63.100 -0.142 0.000 0.780 97 P CB 0.450 32.101 31.700 -0.082 0.000 0.901 98 C N 0.813 120.105 119.300 -0.013 0.000 2.560 98 C HA 0.208 4.664 4.460 -0.006 0.000 0.334 98 C C 2.209 177.194 174.990 -0.007 0.000 1.404 98 C CA -0.520 58.503 59.018 0.008 0.000 2.410 98 C CB -0.827 26.974 27.740 0.101 0.000 2.268 98 C HN 0.457 nan 8.230 nan 0.000 0.673 99 V N 1.748 121.657 119.914 -0.010 0.000 2.332 99 V HA -0.281 3.835 4.120 -0.006 0.000 0.248 99 V C 2.611 178.692 176.094 -0.021 0.000 1.055 99 V CA 2.774 65.063 62.300 -0.019 0.000 1.038 99 V CB -1.069 30.744 31.823 -0.016 0.000 0.651 99 V HN 0.980 nan 8.190 nan 0.000 0.450 100 M N -0.595 118.989 119.600 -0.027 0.000 2.086 100 M HA -0.229 4.247 4.480 -0.006 0.000 0.261 100 M C 2.250 178.533 176.300 -0.027 0.000 1.067 100 M CA 2.423 57.696 55.300 -0.045 0.000 1.116 100 M CB -0.398 32.133 32.600 -0.116 0.000 1.348 100 M HN 0.459 nan 8.290 nan 0.000 0.407 101 C N 0.620 119.914 119.300 -0.010 0.000 2.440 101 C HA 0.009 4.466 4.460 -0.006 0.000 0.278 101 C C 3.027 178.019 174.990 0.004 0.000 1.295 101 C CA 0.819 59.845 59.018 0.013 0.000 1.738 101 C CB -1.550 26.225 27.740 0.058 0.000 1.987 101 C HN 0.754 nan 8.230 nan 0.000 0.492 102 A N 1.116 123.929 122.820 -0.012 0.000 1.883 102 A HA 0.018 4.335 4.320 -0.006 0.000 0.217 102 A C 2.424 179.989 177.584 -0.032 0.000 1.186 102 A CA 2.171 54.194 52.037 -0.024 0.000 0.624 102 A CB -1.330 17.647 19.000 -0.038 0.000 0.822 102 A HN 0.538 nan 8.150 nan 0.000 0.444 103 G N -0.569 108.209 108.800 -0.036 0.000 2.440 103 G HA2 -0.028 3.929 3.960 -0.006 0.000 0.218 103 G HA3 -0.028 3.929 3.960 -0.006 0.000 0.218 103 G C 1.730 176.597 174.900 -0.056 0.000 1.154 103 G CA 1.539 46.596 45.100 -0.072 0.000 0.767 103 G HN 0.840 nan 8.290 nan 0.000 0.552 104 A N 0.487 123.330 122.820 0.038 0.000 1.933 104 A HA 0.062 4.379 4.320 -0.006 0.000 0.218 104 A C 2.452 180.072 177.584 0.060 0.000 1.175 104 A CA 1.746 53.842 52.037 0.098 0.000 0.628 104 A CB -0.334 18.702 19.000 0.060 0.000 0.814 104 A HN 0.390 nan 8.150 nan 0.000 0.444 105 M N -0.760 118.854 119.600 0.023 0.000 2.159 105 M HA -0.087 4.389 4.480 -0.006 0.000 0.263 105 M C 1.997 178.316 176.300 0.031 0.000 1.063 105 M CA 1.420 56.738 55.300 0.029 0.000 1.110 105 M CB -0.483 32.135 32.600 0.030 0.000 1.374 105 M HN 0.402 nan 8.290 nan 0.000 0.411 106 I N -0.874 119.687 120.570 -0.015 0.000 2.179 106 I HA -0.314 3.852 4.170 -0.006 0.000 0.242 106 I C 2.450 178.521 176.117 -0.076 0.000 1.088 106 I CA 1.120 62.409 61.300 -0.018 0.000 1.357 106 I CB -0.682 37.240 38.000 -0.131 0.000 1.051 106 I HN 0.312 nan 8.210 nan 0.000 0.409 107 H N 0.202 119.296 119.070 0.041 0.000 2.421 107 H HA -0.096 4.457 4.556 -0.004 0.000 0.298 107 H C 2.535 177.895 175.328 0.053 0.000 1.087 107 H CA 1.744 57.823 56.048 0.053 0.000 1.330 107 H CB -0.324 29.468 29.762 0.049 0.000 1.388 107 H HN 0.392 nan 8.280 nan 0.000 0.526 108 S N 0.456 116.224 115.700 0.113 0.000 2.527 108 S HA -0.042 4.425 4.470 -0.006 0.000 0.222 108 S C 0.907 175.427 174.600 -0.132 0.000 0.985 108 S CA -0.152 58.065 58.200 0.029 0.000 0.921 108 S CB 0.197 63.415 63.200 0.030 0.000 0.772 108 S HN 0.232 nan 8.310 nan 0.000 0.529 109 R N 0.898 121.240 120.500 -0.262 0.000 3.641 109 R HA -0.117 4.220 4.340 -0.006 0.000 0.286 109 R C 0.374 176.469 176.300 -0.340 0.000 1.153 109 R CA 0.889 56.553 56.100 -0.727 0.000 0.775 109 R CB -3.063 26.857 30.300 -0.632 0.000 1.215 109 R HN 0.752 nan 8.270 nan 0.000 0.474 110 I N -2.825 117.706 120.570 -0.066 0.000 3.060 110 I HA 0.236 4.402 4.170 -0.006 0.000 0.285 110 I C 1.695 177.919 176.117 0.178 0.000 1.190 110 I CA 0.498 61.820 61.300 0.037 0.000 1.363 110 I CB -0.159 37.857 38.000 0.026 0.000 1.396 110 I HN 0.053 nan 8.210 nan 0.000 0.607 111 G N 3.714 112.586 108.800 0.119 0.000 2.408 111 G HA2 -0.022 3.935 3.960 -0.006 0.000 0.215 111 G HA3 -0.022 3.935 3.960 -0.006 0.000 0.215 111 G C 0.852 175.796 174.900 0.074 0.000 1.156 111 G CA 0.217 45.391 45.100 0.122 0.000 0.793 111 G HN 0.855 nan 8.290 nan 0.000 0.535 112 R N -1.389 119.127 120.500 0.027 0.000 2.629 112 R HA 0.482 4.819 4.340 -0.006 0.000 0.266 112 R C -2.336 173.913 176.300 -0.084 0.000 1.051 112 R CA -0.605 55.480 56.100 -0.024 0.000 0.895 112 R CB 2.066 32.333 30.300 -0.054 0.000 1.246 112 R HN 0.012 nan 8.270 nan 0.000 0.459 113 V N 4.465 124.333 119.914 -0.076 0.000 2.495 113 V HA 0.635 4.751 4.120 -0.006 0.000 0.298 113 V C -1.261 174.742 176.094 -0.153 0.000 1.031 113 V CA -0.420 61.827 62.300 -0.088 0.000 0.871 113 V CB 1.890 33.727 31.823 0.023 0.000 0.988 113 V HN 0.546 nan 8.190 nan 0.000 0.432 114 V N 8.316 128.062 119.914 -0.280 0.000 2.409 114 V HA 0.577 4.694 4.120 -0.006 0.000 0.291 114 V C -0.298 175.776 176.094 -0.034 0.000 1.020 114 V CA -0.440 61.665 62.300 -0.325 0.000 0.848 114 V CB 1.040 32.462 31.823 -0.669 0.000 0.990 114 V HN 0.852 nan 8.190 nan 0.000 0.430 115 F N 2.294 122.212 119.950 -0.053 0.000 2.618 115 F HA 0.982 5.505 4.527 -0.006 0.000 0.332 115 F C 0.752 176.577 175.800 0.042 0.000 1.061 115 F CA -0.453 57.553 58.000 0.009 0.000 0.974 115 F CB 1.304 40.303 39.000 -0.002 0.000 1.310 115 F HN 0.510 nan 8.300 nan 0.000 0.491 116 G N 0.125 109.147 108.800 0.370 0.000 2.568 116 G HA2 0.461 4.418 3.960 -0.006 0.000 0.212 116 G HA3 0.461 4.418 3.960 -0.006 0.000 0.212 116 G C -0.074 175.011 174.900 0.308 0.000 1.821 116 G CA -0.002 45.241 45.100 0.240 0.000 0.904 116 G HN 0.958 nan 8.290 nan 0.000 0.566 117 A N -0.099 122.874 122.820 0.255 0.000 2.371 117 A HA 0.605 4.921 4.320 -0.006 0.000 0.257 117 A C 0.460 178.193 177.584 0.249 0.000 1.089 117 A CA -0.313 51.853 52.037 0.214 0.000 0.794 117 A CB 0.283 19.367 19.000 0.141 0.000 1.029 117 A HN 0.453 nan 8.150 nan 0.000 0.488 118 R N 0.572 121.200 120.500 0.214 0.000 2.531 118 R HA 0.218 4.555 4.340 -0.006 0.000 0.273 118 R C -0.977 175.339 176.300 0.026 0.000 1.070 118 R CA -0.458 55.721 56.100 0.133 0.000 1.112 118 R CB 0.737 31.134 30.300 0.161 0.000 1.049 118 R HN 0.741 nan 8.270 nan 0.000 0.508 119 D N 1.617 121.981 120.400 -0.059 0.000 2.493 119 D HA 0.184 4.820 4.640 -0.006 0.000 0.235 119 D C 0.638 176.920 176.300 -0.030 0.000 1.117 119 D CA -0.221 53.755 54.000 -0.041 0.000 0.930 119 D CB 1.253 42.006 40.800 -0.078 0.000 1.010 119 D HN 0.583 nan 8.370 nan 0.000 0.514 120 A N 4.453 127.271 122.820 -0.003 0.000 1.940 120 A HA -0.187 4.130 4.320 -0.006 0.000 0.219 120 A C 2.068 179.646 177.584 -0.011 0.000 1.176 120 A CA 1.184 53.220 52.037 -0.000 0.000 0.631 120 A CB -0.143 18.863 19.000 0.010 0.000 0.814 120 A HN 0.495 nan 8.150 nan 0.000 0.446 121 K N -1.256 119.133 120.400 -0.018 0.000 2.057 121 K HA -0.086 4.231 4.320 -0.006 0.000 0.206 121 K C 0.899 177.487 176.600 -0.021 0.000 1.050 121 K CA 1.688 57.961 56.287 -0.022 0.000 0.935 121 K CB -0.041 32.439 32.500 -0.033 0.000 0.715 121 K HN 0.683 nan 8.250 nan 0.000 0.439 122 T N -3.086 111.452 114.554 -0.026 0.000 3.541 122 T HA 0.219 4.566 4.350 -0.006 0.000 0.309 122 T C 0.206 174.881 174.700 -0.042 0.000 0.973 122 T CA -0.598 61.487 62.100 -0.025 0.000 0.993 122 T CB 0.706 69.567 68.868 -0.012 0.000 1.206 122 T HN 0.073 nan 8.240 nan 0.000 0.489 123 G N 0.398 109.159 108.800 -0.065 0.000 2.406 123 G HA2 0.513 4.469 3.960 -0.006 0.000 0.251 123 G HA3 0.513 4.469 3.960 -0.006 0.000 0.251 123 G C 0.752 175.596 174.900 -0.094 0.000 1.271 123 G CA -0.237 44.793 45.100 -0.116 0.000 0.859 123 G HN 0.594 nan 8.290 nan 0.000 0.540 124 A N 1.827 124.582 122.820 -0.109 0.000 2.423 124 A HA 0.589 4.906 4.320 -0.006 0.000 0.246 124 A C 1.624 179.158 177.584 -0.084 0.000 1.278 124 A CA 0.694 52.688 52.037 -0.073 0.000 0.903 124 A CB 0.327 19.295 19.000 -0.054 0.000 0.997 124 A HN 1.277 nan 8.150 nan 0.000 0.510 125 A N -1.052 121.691 122.820 -0.128 0.000 2.965 125 A HA 0.537 4.854 4.320 -0.006 0.000 0.304 125 A C 1.230 178.800 177.584 -0.024 0.000 1.214 125 A CA 0.606 52.589 52.037 -0.091 0.000 0.977 125 A CB -0.837 18.108 19.000 -0.091 0.000 1.127 125 A HN 1.557 nan 8.150 nan 0.000 0.572 126 G N -1.085 107.701 108.800 -0.022 0.000 2.352 126 G HA2 -0.243 3.713 3.960 -0.006 0.000 0.204 126 G HA3 -0.243 3.713 3.960 -0.006 0.000 0.204 126 G C 1.402 176.309 174.900 0.012 0.000 1.004 126 G CA 0.575 45.683 45.100 0.013 0.000 0.648 126 G HN 0.448 nan 8.290 nan 0.000 0.491 127 S N -0.005 115.689 115.700 -0.010 0.000 2.325 127 S HA 0.103 4.570 4.470 -0.006 0.000 0.213 127 S C 2.081 176.677 174.600 -0.006 0.000 1.031 127 S CA 1.591 59.788 58.200 -0.005 0.000 0.984 127 S CB -0.238 62.947 63.200 -0.024 0.000 0.939 127 S HN 0.703 nan 8.310 nan 0.000 0.438 128 L N 1.151 122.365 121.223 -0.016 0.000 2.209 128 L HA 0.384 4.721 4.340 -0.006 0.000 0.207 128 L C 0.341 177.210 176.870 -0.001 0.000 1.094 128 L CA 1.057 55.892 54.840 -0.009 0.000 0.790 128 L CB -0.197 41.853 42.059 -0.014 0.000 0.932 128 L HN 0.493 nan 8.230 nan 0.000 0.447 129 M N -3.231 116.368 119.600 -0.002 0.000 2.956 129 M HA 0.330 4.806 4.480 -0.006 0.000 0.272 129 M C -1.909 174.396 176.300 0.009 0.000 1.132 129 M CA -0.791 54.516 55.300 0.012 0.000 0.805 129 M CB 1.360 33.972 32.600 0.020 0.000 1.639 129 M HN -0.199 nan 8.290 nan 0.000 0.520 130 D N 1.219 121.637 120.400 0.030 0.000 2.462 130 D HA 0.466 5.103 4.640 -0.006 0.000 0.245 130 D C -0.351 175.987 176.300 0.064 0.000 1.122 130 D CA -0.287 53.727 54.000 0.023 0.000 0.864 130 D CB 2.521 43.334 40.800 0.023 0.000 1.098 130 D HN 0.510 nan 8.370 nan 0.000 0.541 131 V N 4.297 124.229 119.914 0.030 0.000 2.500 131 V HA -0.094 4.023 4.120 -0.006 0.000 0.243 131 V C 2.486 178.611 176.094 0.052 0.000 1.039 131 V CA 0.755 63.080 62.300 0.041 0.000 1.053 131 V CB -0.179 31.638 31.823 -0.010 0.000 0.695 131 V HN 0.604 nan 8.190 nan 0.000 0.463 132 L N -0.412 120.809 121.223 -0.003 0.000 2.083 132 L HA -0.180 4.157 4.340 -0.006 0.000 0.209 132 L C 1.776 178.739 176.870 0.155 0.000 1.083 132 L CA 1.769 56.609 54.840 0.000 0.000 0.752 132 L CB -0.562 41.416 42.059 -0.135 0.000 0.899 132 L HN 0.473 nan 8.230 nan 0.000 0.433 133 H N -2.913 116.183 119.070 0.043 0.000 2.486 133 H HA 0.099 4.652 4.556 -0.006 0.000 0.284 133 H C -0.039 175.316 175.328 0.046 0.000 1.103 133 H CA -0.551 55.513 56.048 0.027 0.000 1.089 133 H CB 0.191 29.958 29.762 0.009 0.000 1.603 133 H HN 0.266 nan 8.280 nan 0.000 0.557 134 H N 3.152 122.279 119.070 0.094 0.000 2.964 134 H HA -0.008 4.545 4.556 -0.005 0.000 0.328 134 H C -1.186 174.163 175.328 0.035 0.000 1.030 134 H CA -1.512 54.565 56.048 0.049 0.000 1.445 134 H CB 1.157 30.934 29.762 0.026 0.000 1.449 134 H HN 0.166 nan 8.280 nan 0.000 0.581 135 P HA -0.065 nan 4.420 nan 0.000 0.228 135 P C 0.931 178.323 177.300 0.153 0.000 1.151 135 P CA 1.298 64.413 63.100 0.025 0.000 0.770 135 P CB 0.199 31.853 31.700 -0.077 0.000 0.786 136 G N -1.075 107.979 108.800 0.423 0.000 3.042 136 G HA2 0.097 4.054 3.960 -0.006 0.000 0.212 136 G HA3 0.097 4.054 3.960 -0.006 0.000 0.212 136 G C 0.689 175.663 174.900 0.123 0.000 1.166 136 G CA -0.126 45.116 45.100 0.237 0.000 0.767 136 G HN 0.079 nan 8.290 nan 0.000 0.546 137 M N 1.709 121.386 119.600 0.129 0.000 2.240 137 M HA 0.131 4.608 4.480 -0.006 0.000 0.333 137 M C 1.148 177.486 176.300 0.063 0.000 1.110 137 M CA -0.426 54.910 55.300 0.061 0.000 1.173 137 M CB 0.842 33.480 32.600 0.064 0.000 1.458 137 M HN 0.260 nan 8.290 nan 0.000 0.458 138 N N 0.398 119.138 118.700 0.066 0.000 2.398 138 N HA -0.027 4.710 4.740 -0.006 0.000 0.188 138 N C -0.254 175.337 175.510 0.136 0.000 1.122 138 N CA 0.362 53.462 53.050 0.084 0.000 0.866 138 N CB -0.053 38.483 38.487 0.082 0.000 0.970 138 N HN 0.722 nan 8.380 nan 0.000 0.462 139 H N -0.541 118.538 119.070 0.015 0.000 2.954 139 H HA 0.451 5.004 4.556 -0.005 0.000 0.361 139 H C -1.434 173.911 175.328 0.028 0.000 1.122 139 H CA -0.979 55.078 56.048 0.016 0.000 1.217 139 H CB 1.416 31.184 29.762 0.011 0.000 1.776 139 H HN 0.040 nan 8.280 nan 0.000 0.533 140 R N 4.924 125.077 120.500 -0.577 0.000 2.265 140 R HA 0.474 4.810 4.340 -0.006 0.000 0.328 140 R C -1.400 174.619 176.300 -0.469 0.000 0.969 140 R CA -0.737 55.152 56.100 -0.352 0.000 0.832 140 R CB 0.799 30.959 30.300 -0.234 0.000 1.139 140 R HN 0.413 nan 8.270 nan 0.000 0.457 141 V N 5.097 124.947 119.914 -0.106 0.000 2.406 141 V HA 0.140 4.257 4.120 -0.006 0.000 0.272 141 V C 0.223 176.399 176.094 0.136 0.000 1.043 141 V CA -0.552 61.767 62.300 0.031 0.000 0.915 141 V CB 1.293 33.179 31.823 0.104 0.000 0.988 141 V HN 0.742 nan 8.190 nan 0.000 0.466 142 E N 4.269 124.524 120.200 0.092 0.000 2.390 142 E HA 0.419 4.766 4.350 -0.006 0.000 0.261 142 E C -0.494 176.158 176.600 0.087 0.000 1.076 142 E CA -0.024 56.456 56.400 0.134 0.000 0.905 142 E CB 1.486 31.218 29.700 0.053 0.000 0.984 142 E HN 0.488 nan 8.360 nan 0.000 0.427 143 I N 1.032 121.653 120.570 0.086 0.000 2.465 143 I HA 0.205 4.371 4.170 -0.006 0.000 0.291 143 I C -0.208 175.866 176.117 -0.071 0.000 1.014 143 I CA -0.484 60.813 61.300 -0.004 0.000 1.093 143 I CB 2.115 40.103 38.000 -0.020 0.000 1.267 143 I HN 0.126 nan 8.210 nan 0.000 0.431 144 T N 4.858 119.301 114.554 -0.186 0.000 2.786 144 T HA 0.387 4.734 4.350 -0.006 0.000 0.283 144 T C -0.572 173.849 174.700 -0.465 0.000 0.992 144 T CA -0.663 61.293 62.100 -0.241 0.000 0.954 144 T CB 1.217 69.913 68.868 -0.286 0.000 0.934 144 T HN 0.716 nan 8.240 nan 0.000 0.440 145 E N 1.398 121.301 120.200 -0.496 0.000 2.263 145 E HA 0.669 5.015 4.350 -0.006 0.000 0.264 145 E C 0.687 176.999 176.600 -0.481 0.000 0.923 145 E CA -1.098 54.751 56.400 -0.918 0.000 0.802 145 E CB 1.390 30.518 29.700 -0.954 0.000 1.228 145 E HN 0.646 nan 8.360 nan 0.000 0.417 146 G N 1.612 110.149 108.800 -0.438 0.000 2.143 146 G HA2 -0.211 3.745 3.960 -0.006 0.000 0.249 146 G HA3 -0.211 3.745 3.960 -0.006 0.000 0.249 146 G C 0.093 174.973 174.900 -0.033 0.000 0.981 146 G CA 0.071 45.101 45.100 -0.116 0.000 0.665 146 G HN 0.464 nan 8.290 nan 0.000 0.528 147 I N 1.469 122.018 120.570 -0.034 0.000 2.587 147 I HA 0.137 4.303 4.170 -0.006 0.000 0.284 147 I C 1.949 178.119 176.117 0.088 0.000 1.134 147 I CA 0.315 61.653 61.300 0.062 0.000 1.410 147 I CB 0.017 38.091 38.000 0.123 0.000 1.392 147 I HN 0.358 nan 8.210 nan 0.000 0.545 148 L N 4.794 126.066 121.223 0.081 0.000 3.781 148 L HA -0.335 4.001 4.340 -0.006 0.000 0.426 148 L C 1.879 178.792 176.870 0.072 0.000 1.197 148 L CA 0.442 55.325 54.840 0.071 0.000 0.907 148 L CB -1.389 40.714 42.059 0.073 0.000 1.812 148 L HN 0.809 nan 8.230 nan 0.000 0.956 149 A N -0.499 122.363 122.820 0.070 0.000 1.917 149 A HA -0.229 4.088 4.320 -0.006 0.000 0.219 149 A C 1.834 179.465 177.584 0.078 0.000 1.182 149 A CA 2.171 54.259 52.037 0.084 0.000 0.633 149 A CB -0.207 18.841 19.000 0.079 0.000 0.819 149 A HN 0.586 nan 8.150 nan 0.000 0.448 150 D N -0.446 119.991 120.400 0.062 0.000 2.117 150 D HA -0.127 4.510 4.640 -0.006 0.000 0.197 150 D C 1.967 178.299 176.300 0.054 0.000 0.987 150 D CA 1.460 55.493 54.000 0.056 0.000 0.829 150 D CB -0.368 40.459 40.800 0.044 0.000 0.961 150 D HN 0.665 nan 8.370 nan 0.000 0.460 151 E N -0.214 120.014 120.200 0.047 0.000 2.072 151 E HA -0.125 4.222 4.350 -0.006 0.000 0.191 151 E C 2.323 178.951 176.600 0.047 0.000 0.985 151 E CA 0.745 57.166 56.400 0.036 0.000 0.801 151 E CB -0.016 29.698 29.700 0.023 0.000 0.750 151 E HN 0.256 nan 8.360 nan 0.000 0.452 152 C N 0.703 120.041 119.300 0.063 0.000 2.432 152 C HA -0.101 4.355 4.460 -0.006 0.000 0.277 152 C C 2.906 177.947 174.990 0.085 0.000 1.249 152 C CA 0.880 59.943 59.018 0.074 0.000 1.725 152 C CB -0.949 26.850 27.740 0.098 0.000 2.028 152 C HN 0.512 nan 8.230 nan 0.000 0.477 153 A N 0.492 123.367 122.820 0.092 0.000 1.930 153 A HA 0.095 4.412 4.320 -0.006 0.000 0.217 153 A C 2.353 180.004 177.584 0.112 0.000 1.175 153 A CA 1.983 54.084 52.037 0.106 0.000 0.627 153 A CB -0.833 18.226 19.000 0.099 0.000 0.815 153 A HN 0.572 nan 8.150 nan 0.000 0.443 154 A N -0.493 122.382 122.820 0.092 0.000 1.902 154 A HA -0.037 4.279 4.320 -0.006 0.000 0.217 154 A C 2.121 179.779 177.584 0.124 0.000 1.181 154 A CA 1.714 53.808 52.037 0.095 0.000 0.623 154 A CB -0.604 18.433 19.000 0.063 0.000 0.818 154 A HN 0.611 nan 8.150 nan 0.000 0.443 155 L N -0.250 121.038 121.223 0.109 0.000 2.017 155 L HA -0.120 4.217 4.340 -0.006 0.000 0.208 155 L C 2.347 179.355 176.870 0.229 0.000 1.073 155 L CA 1.723 56.658 54.840 0.158 0.000 0.745 155 L CB -0.520 41.590 42.059 0.085 0.000 0.894 155 L HN 0.410 nan 8.230 nan 0.000 0.432 156 L N -1.362 119.937 121.223 0.128 0.000 2.017 156 L HA -0.230 4.107 4.340 -0.006 0.000 0.208 156 L C 2.730 179.688 176.870 0.148 0.000 1.073 156 L CA 1.612 56.485 54.840 0.055 0.000 0.745 156 L CB -0.847 41.287 42.059 0.125 0.000 0.894 156 L HN 0.378 nan 8.230 nan 0.000 0.432 157 S N -0.327 115.511 115.700 0.229 0.000 2.356 157 S HA -0.220 4.247 4.470 -0.006 0.000 0.223 157 S C 1.702 176.437 174.600 0.226 0.000 1.032 157 S CA 1.680 60.035 58.200 0.259 0.000 1.005 157 S CB -0.262 63.051 63.200 0.187 0.000 0.867 157 S HN 0.395 nan 8.310 nan 0.000 0.449 158 D N 0.108 120.648 120.400 0.233 0.000 2.182 158 D HA -0.078 4.558 4.640 -0.006 0.000 0.201 158 D C 1.480 177.918 176.300 0.230 0.000 0.986 158 D CA 0.841 55.002 54.000 0.268 0.000 0.847 158 D CB -0.394 40.622 40.800 0.361 0.000 0.942 158 D HN 0.519 nan 8.370 nan 0.000 0.467 159 F N 0.269 120.208 119.950 -0.018 0.000 2.098 159 F HA -0.133 4.391 4.527 -0.005 0.000 0.294 159 F C 1.866 177.451 175.800 -0.359 0.000 1.107 159 F CA 1.077 58.802 58.000 -0.458 0.000 1.234 159 F CB -0.289 38.321 39.000 -0.649 0.000 1.002 159 F HN -0.195 nan 8.300 nan 0.000 0.472 160 F N 0.715 120.732 119.950 0.112 0.000 2.546 160 F HA -0.030 4.493 4.527 -0.006 0.000 0.298 160 F C 2.472 178.225 175.800 -0.077 0.000 1.120 160 F CA 1.109 59.112 58.000 0.005 0.000 1.456 160 F CB -0.874 38.185 39.000 0.098 0.000 1.088 160 F HN 0.005 nan 8.300 nan 0.000 0.572 161 R N 0.091 120.638 120.500 0.079 0.000 2.075 161 R HA -0.054 4.283 4.340 -0.006 0.000 0.220 161 R C 2.296 178.562 176.300 -0.056 0.000 1.118 161 R CA 0.808 56.930 56.100 0.037 0.000 0.986 161 R CB -0.332 30.010 30.300 0.070 0.000 0.884 161 R HN 0.233 nan 8.270 nan 0.000 0.439 162 M N 0.555 120.072 119.600 -0.138 0.000 2.159 162 M HA -0.139 4.337 4.480 -0.006 0.000 0.263 162 M C 1.847 177.968 176.300 -0.298 0.000 1.063 162 M CA 1.514 56.694 55.300 -0.200 0.000 1.110 162 M CB -0.140 32.305 32.600 -0.259 0.000 1.374 162 M HN 0.144 nan 8.290 nan 0.000 0.411 163 R N 0.127 120.361 120.500 -0.443 0.000 2.062 163 R HA -0.061 4.275 4.340 -0.006 0.000 0.231 163 R C 2.092 178.286 176.300 -0.176 0.000 1.136 163 R CA 1.273 57.134 56.100 -0.399 0.000 0.948 163 R CB -0.604 29.396 30.300 -0.500 0.000 0.845 163 R HN 0.492 nan 8.270 nan 0.000 0.430 164 R N 0.598 121.040 120.500 -0.096 0.000 2.249 164 R HA -0.129 4.208 4.340 -0.006 0.000 0.230 164 R C 2.129 178.400 176.300 -0.048 0.000 1.121 164 R CA 0.951 57.025 56.100 -0.043 0.000 0.997 164 R CB 0.058 30.355 30.300 -0.006 0.000 0.867 164 R HN 0.312 nan 8.270 nan 0.000 0.465 165 Q N 0.523 120.282 119.800 -0.067 0.000 2.013 165 Q HA -0.096 4.241 4.340 -0.006 0.000 0.195 165 Q C 1.783 177.749 176.000 -0.057 0.000 0.974 165 Q CA 1.073 56.846 55.803 -0.051 0.000 0.826 165 Q CB -0.261 28.447 28.738 -0.050 0.000 0.895 165 Q HN 0.404 nan 8.270 nan 0.000 0.448 166 E N 0.783 120.933 120.200 -0.084 0.000 2.324 166 E HA -0.192 4.154 4.350 -0.006 0.000 0.205 166 E C 0.737 177.304 176.600 -0.056 0.000 1.031 166 E CA 0.212 56.565 56.400 -0.079 0.000 0.836 166 E CB -0.193 29.437 29.700 -0.118 0.000 0.742 166 E HN 0.165 nan 8.360 nan 0.000 0.491 167 I N 2.547 123.087 120.570 -0.050 0.000 2.453 167 I HA -0.028 4.139 4.170 -0.006 0.000 0.300 167 I C 0.546 176.648 176.117 -0.024 0.000 1.159 167 I CA 0.230 61.510 61.300 -0.034 0.000 1.379 167 I CB -0.533 37.451 38.000 -0.028 0.000 1.460 167 I HN -0.122 nan 8.210 nan 0.000 0.601 168 K N 0.000 120.387 120.400 -0.021 0.000 2.780 168 K HA 0.000 4.317 4.320 -0.006 0.000 0.191 168 K CA 0.000 56.278 56.287 -0.016 0.000 0.838 168 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 168 K HN 0.000 nan 8.250 nan 0.000 0.543