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 3i43_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQTVHFQGNP VTVANSIPQA GSKAQTFTLV AKDLSDVTLG QFAGKRKVLN DATA SEQUENCE IFPSIDTGVc AASVRKFNQL ATEIDNTVVL CISADLPFAQ SRFcGAEGLN DATA SEQUENCE NVITLSTFRN AEFLQAYGVA IADGPLKGLA ARAVVVIDEN DNVIFSQLVD DATA SEQUENCE EITTEPDYEA ALAVLKA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.570 174.600 -0.050 0.000 1.055 2 S CA 0.000 58.173 58.200 -0.046 0.000 1.107 2 S CB 0.000 63.175 63.200 -0.041 0.000 0.593 3 Q N -0.268 119.497 119.800 -0.057 0.000 2.458 3 Q HA 0.799 5.035 4.340 -0.173 0.000 0.282 3 Q C -1.336 174.618 176.000 -0.076 0.000 1.106 3 Q CA -0.971 54.794 55.803 -0.063 0.000 0.814 3 Q CB 2.314 31.012 28.738 -0.068 0.000 1.425 3 Q HN 0.715 nan 8.270 nan 0.000 0.437 4 T N 0.985 115.485 114.554 -0.090 0.000 2.841 4 T HA 0.560 4.807 4.350 -0.173 0.000 0.285 4 T C -0.422 174.156 174.700 -0.203 0.000 0.991 4 T CA -0.600 61.413 62.100 -0.146 0.000 0.966 4 T CB 1.062 69.849 68.868 -0.136 0.000 0.962 4 T HN 0.490 nan 8.240 nan 0.000 0.438 5 V N 1.305 121.062 119.914 -0.262 0.000 3.344 5 V HA 0.813 4.829 4.120 -0.173 0.000 0.301 5 V C -1.238 174.503 176.094 -0.588 0.000 1.286 5 V CA -0.987 61.140 62.300 -0.288 0.000 1.028 5 V CB 1.512 33.282 31.823 -0.088 0.000 1.223 5 V HN 0.912 nan 8.190 nan 0.000 0.478 6 H N -0.351 118.748 119.070 0.049 0.000 2.851 6 H HA 0.745 5.197 4.556 -0.174 0.000 0.372 6 H C -1.741 173.691 175.328 0.173 0.000 1.158 6 H CA -0.187 55.911 56.048 0.082 0.000 1.159 6 H CB 2.130 31.919 29.762 0.044 0.000 1.757 6 H HN 0.762 nan 8.280 nan 0.000 0.546 7 F N 3.722 123.734 119.950 0.104 0.000 2.539 7 F HA 0.184 4.607 4.527 -0.174 0.000 0.328 7 F C -0.127 175.711 175.800 0.062 0.000 1.148 7 F CA -1.213 56.825 58.000 0.063 0.000 0.940 7 F CB 1.076 40.096 39.000 0.033 0.000 1.194 7 F HN 0.798 nan 8.300 nan 0.000 0.438 8 Q N 3.994 123.628 119.800 -0.275 0.000 2.416 8 Q HA -0.230 4.006 4.340 -0.173 0.000 0.319 8 Q C 0.831 176.750 176.000 -0.136 0.000 1.318 8 Q CA 1.110 56.746 55.803 -0.279 0.000 0.915 8 Q CB -2.362 26.077 28.738 -0.499 0.000 1.184 8 Q HN 1.922 nan 8.270 nan 0.000 0.444 9 G N -0.446 108.343 108.800 -0.019 0.000 2.225 9 G HA2 -0.344 3.512 3.960 -0.173 0.000 0.254 9 G HA3 -0.344 3.512 3.960 -0.173 0.000 0.254 9 G C -0.022 174.932 174.900 0.090 0.000 0.988 9 G CA 0.206 45.301 45.100 -0.008 0.000 0.625 9 G HN 0.636 nan 8.290 nan 0.000 0.527 10 N N 2.637 121.395 118.700 0.097 0.000 2.499 10 N HA 0.516 5.152 4.740 -0.173 0.000 0.281 10 N C -2.374 173.244 175.510 0.179 0.000 1.098 10 N CA -1.187 51.933 53.050 0.118 0.000 0.979 10 N CB 1.700 40.219 38.487 0.054 0.000 1.121 10 N HN 0.158 nan 8.380 nan 0.000 0.466 11 P HA 0.084 nan 4.420 nan 0.000 0.275 11 P C -0.964 176.310 177.300 -0.043 0.000 1.227 11 P CA -0.094 62.979 63.100 -0.045 0.000 0.781 11 P CB 1.070 32.759 31.700 -0.019 0.000 0.906 12 V N 3.041 122.886 119.914 -0.116 0.000 2.577 12 V HA 0.243 4.259 4.120 -0.173 0.000 0.303 12 V C 0.283 176.325 176.094 -0.087 0.000 1.042 12 V CA -0.433 61.833 62.300 -0.057 0.000 0.872 12 V CB 2.054 33.862 31.823 -0.025 0.000 0.998 12 V HN 0.501 nan 8.190 nan 0.000 0.423 13 T N 4.455 118.974 114.554 -0.058 0.000 2.832 13 T HA 0.509 4.755 4.350 -0.173 0.000 0.296 13 T C -0.191 174.475 174.700 -0.057 0.000 0.968 13 T CA -0.181 61.884 62.100 -0.058 0.000 1.107 13 T CB 1.180 70.023 68.868 -0.040 0.000 0.916 13 T HN 0.394 nan 8.240 nan 0.000 0.517 14 V N 2.578 122.455 119.914 -0.063 0.000 2.487 14 V HA 0.651 4.667 4.120 -0.173 0.000 0.298 14 V C 0.470 176.530 176.094 -0.058 0.000 1.028 14 V CA -1.342 60.921 62.300 -0.061 0.000 0.860 14 V CB 1.436 33.217 31.823 -0.070 0.000 0.991 14 V HN 1.114 nan 8.190 nan 0.000 0.427 15 A N 4.684 127.471 122.820 -0.054 0.000 2.445 15 A HA 0.542 4.759 4.320 -0.173 0.000 0.242 15 A C 0.855 178.403 177.584 -0.060 0.000 1.075 15 A CA 0.210 52.217 52.037 -0.051 0.000 0.777 15 A CB -0.202 18.771 19.000 -0.045 0.000 1.013 15 A HN 1.099 nan 8.150 nan 0.000 0.493 16 N N -0.648 118.018 118.700 -0.056 0.000 1.210 16 N HA -0.195 4.441 4.740 -0.173 0.000 0.127 16 N C 0.000 175.468 175.510 -0.071 0.000 0.844 16 N CA 1.316 54.328 53.050 -0.063 0.000 0.899 16 N CB -1.167 37.276 38.487 -0.072 0.000 1.086 16 N HN 1.116 nan 8.380 nan 0.000 0.588 17 S N -0.170 115.479 115.700 -0.085 0.000 2.619 17 S HA 0.574 4.940 4.470 -0.173 0.000 0.280 17 S C -0.534 174.001 174.600 -0.109 0.000 1.150 17 S CA -0.717 57.429 58.200 -0.089 0.000 0.978 17 S CB 0.742 63.894 63.200 -0.081 0.000 1.041 17 S HN 0.515 nan 8.310 nan 0.000 0.485 18 I N 5.468 125.975 120.570 -0.104 0.000 2.815 18 I HA 0.235 4.301 4.170 -0.173 0.000 0.291 18 I C -2.047 173.995 176.117 -0.125 0.000 1.209 18 I CA -1.529 59.706 61.300 -0.110 0.000 1.431 18 I CB 0.867 38.811 38.000 -0.094 0.000 1.351 18 I HN 0.439 nan 8.210 nan 0.000 0.585 19 P HA 0.076 nan 4.420 nan 0.000 0.271 19 P C -1.295 175.943 177.300 -0.103 0.000 1.216 19 P CA -0.119 62.895 63.100 -0.143 0.000 0.771 19 P CB 0.528 32.122 31.700 -0.176 0.000 0.864 20 Q N 1.088 120.833 119.800 -0.092 0.000 2.212 20 Q HA 0.520 4.756 4.340 -0.173 0.000 0.238 20 Q C 0.056 176.019 176.000 -0.062 0.000 0.955 20 Q CA -0.812 54.937 55.803 -0.088 0.000 0.906 20 Q CB 1.097 29.790 28.738 -0.075 0.000 1.215 20 Q HN 0.488 nan 8.270 nan 0.000 0.478 21 A N 0.019 122.803 122.820 -0.061 0.000 2.546 21 A HA 0.393 4.609 4.320 -0.173 0.000 0.243 21 A C 1.145 178.724 177.584 -0.009 0.000 1.063 21 A CA 1.078 53.105 52.037 -0.016 0.000 0.757 21 A CB -0.652 18.349 19.000 0.003 0.000 0.991 21 A HN 0.961 nan 8.150 nan 0.000 0.503 22 G N 1.677 110.480 108.800 0.006 0.000 2.232 22 G HA2 -0.202 3.654 3.960 -0.173 0.000 0.226 22 G HA3 -0.202 3.654 3.960 -0.173 0.000 0.226 22 G C 0.644 175.541 174.900 -0.006 0.000 0.996 22 G CA 0.327 45.428 45.100 0.002 0.000 0.626 22 G HN 1.151 nan 8.290 nan 0.000 0.509 23 S N 0.403 116.092 115.700 -0.017 0.000 2.593 23 S HA 0.508 4.874 4.470 -0.173 0.000 0.269 23 S C 0.382 174.974 174.600 -0.014 0.000 1.334 23 S CA 0.062 58.243 58.200 -0.032 0.000 1.015 23 S CB 1.379 64.542 63.200 -0.062 0.000 0.912 23 S HN 0.530 nan 8.310 nan 0.000 0.541 24 K N 1.970 122.356 120.400 -0.023 0.000 2.276 24 K HA 0.451 4.668 4.320 -0.173 0.000 0.285 24 K C -0.353 176.242 176.600 -0.010 0.000 1.062 24 K CA -0.310 55.975 56.287 -0.004 0.000 0.918 24 K CB 0.430 32.926 32.500 -0.006 0.000 1.055 24 K HN 0.582 nan 8.250 nan 0.000 0.477 25 A N 5.362 128.210 122.820 0.048 0.000 2.484 25 A HA 0.083 4.299 4.320 -0.173 0.000 0.268 25 A C -0.226 177.434 177.584 0.125 0.000 1.114 25 A CA -0.048 52.057 52.037 0.113 0.000 0.780 25 A CB -0.216 18.930 19.000 0.244 0.000 1.061 25 A HN 0.799 nan 8.150 nan 0.000 0.505 26 Q N 1.424 121.277 119.800 0.088 0.000 2.337 26 Q HA 0.130 4.366 4.340 -0.173 0.000 0.270 26 Q C 0.656 176.863 176.000 0.344 0.000 1.002 26 Q CA 0.179 56.078 55.803 0.161 0.000 0.888 26 Q CB 0.631 29.425 28.738 0.094 0.000 1.222 26 Q HN 0.786 nan 8.270 nan 0.000 0.400 27 T N 2.077 116.742 114.554 0.186 0.000 2.903 27 T HA 0.291 4.537 4.350 -0.173 0.000 0.314 27 T C -0.703 174.151 174.700 0.257 0.000 1.078 27 T CA -0.050 62.102 62.100 0.087 0.000 1.114 27 T CB 0.077 68.952 68.868 0.010 0.000 0.987 27 T HN 0.409 nan 8.240 nan 0.000 0.548 28 F N -0.359 119.708 119.950 0.194 0.000 2.686 28 F HA 0.707 5.128 4.527 -0.177 0.000 0.311 28 F C -0.821 175.026 175.800 0.078 0.000 1.128 28 F CA -1.130 56.981 58.000 0.186 0.000 0.946 28 F CB 1.224 40.405 39.000 0.301 0.000 1.336 28 F HN 0.372 nan 8.300 nan 0.000 0.457 29 T N 2.738 117.491 114.554 0.331 0.000 2.848 29 T HA 0.769 5.016 4.350 -0.173 0.000 0.285 29 T C -0.770 174.013 174.700 0.138 0.000 0.995 29 T CA -0.484 61.721 62.100 0.174 0.000 0.970 29 T CB 1.487 70.395 68.868 0.066 0.000 0.976 29 T HN 0.649 nan 8.240 nan 0.000 0.441 30 L N 1.637 122.917 121.223 0.094 0.000 2.250 30 L HA 0.823 5.060 4.340 -0.173 0.000 0.252 30 L C -0.957 175.901 176.870 -0.021 0.000 1.054 30 L CA -1.355 53.462 54.840 -0.038 0.000 0.856 30 L CB 1.943 43.910 42.059 -0.153 0.000 1.443 30 L HN 0.293 nan 8.230 nan 0.000 0.427 31 V N 0.551 120.445 119.914 -0.032 0.000 2.448 31 V HA 0.672 4.688 4.120 -0.173 0.000 0.295 31 V C 0.169 176.277 176.094 0.024 0.000 1.025 31 V CA -0.613 61.695 62.300 0.012 0.000 0.859 31 V CB 1.458 33.317 31.823 0.060 0.000 0.988 31 V HN 0.829 nan 8.190 nan 0.000 0.431 32 A N 4.281 127.116 122.820 0.024 0.000 2.259 32 A HA 0.449 4.665 4.320 -0.173 0.000 0.278 32 A C 1.350 178.929 177.584 -0.009 0.000 1.107 32 A CA -0.111 51.935 52.037 0.016 0.000 0.828 32 A CB 0.339 19.359 19.000 0.033 0.000 1.111 32 A HN 0.995 nan 8.150 nan 0.000 0.498 33 K N -0.238 120.155 120.400 -0.012 0.000 2.218 33 K HA -0.186 4.030 4.320 -0.173 0.000 0.205 33 K C 0.051 176.638 176.600 -0.021 0.000 1.046 33 K CA 1.904 58.172 56.287 -0.031 0.000 0.933 33 K CB -0.263 32.236 32.500 -0.001 0.000 0.728 33 K HN 0.674 nan 8.250 nan 0.000 0.454 34 D N 1.227 121.629 120.400 0.004 0.000 2.358 34 D HA 0.035 4.571 4.640 -0.173 0.000 0.224 34 D C 0.705 177.019 176.300 0.024 0.000 1.123 34 D CA -0.214 53.799 54.000 0.021 0.000 0.833 34 D CB -0.192 40.624 40.800 0.027 0.000 0.946 34 D HN 0.386 nan 8.370 nan 0.000 0.505 35 L N -0.691 120.538 121.223 0.010 0.000 4.937 35 L HA -0.226 4.010 4.340 -0.173 0.000 0.422 35 L C 0.267 177.163 176.870 0.044 0.000 1.059 35 L CA 0.603 55.467 54.840 0.040 0.000 1.111 35 L CB -2.630 39.467 42.059 0.063 0.000 2.033 35 L HN 0.275 nan 8.230 nan 0.000 0.708 36 S N -0.748 114.968 115.700 0.027 0.000 2.601 36 S HA 0.473 4.839 4.470 -0.173 0.000 0.271 36 S C 0.086 174.693 174.600 0.011 0.000 1.305 36 S CA -0.859 57.351 58.200 0.017 0.000 1.022 36 S CB 1.763 64.969 63.200 0.010 0.000 0.940 36 S HN 0.127 nan 8.310 nan 0.000 0.525 37 D N 1.163 121.562 120.400 -0.001 0.000 2.351 37 D HA 0.437 4.973 4.640 -0.173 0.000 0.251 37 D C -0.564 175.733 176.300 -0.005 0.000 1.137 37 D CA -0.114 53.882 54.000 -0.008 0.000 0.879 37 D CB 1.331 42.121 40.800 -0.018 0.000 1.181 37 D HN 0.353 nan 8.370 nan 0.000 0.448 38 V N 2.191 122.115 119.914 0.017 0.000 2.540 38 V HA 0.474 4.490 4.120 -0.173 0.000 0.302 38 V C 0.403 176.521 176.094 0.039 0.000 1.035 38 V CA -0.666 61.652 62.300 0.029 0.000 0.873 38 V CB 1.998 33.889 31.823 0.114 0.000 0.992 38 V HN 0.729 nan 8.190 nan 0.000 0.428 39 T N 1.639 116.161 114.554 -0.053 0.000 2.932 39 T HA 0.500 4.746 4.350 -0.173 0.000 0.289 39 T C 0.751 175.323 174.700 -0.213 0.000 1.039 39 T CA -0.589 61.428 62.100 -0.138 0.000 1.024 39 T CB 1.704 70.486 68.868 -0.143 0.000 1.090 39 T HN 0.334 nan 8.240 nan 0.000 0.496 40 L N 2.115 123.001 121.223 -0.561 0.000 2.079 40 L HA 0.159 4.395 4.340 -0.173 0.000 0.210 40 L C 2.462 179.265 176.870 -0.112 0.000 1.081 40 L CA 2.591 57.153 54.840 -0.465 0.000 0.752 40 L CB -1.324 40.254 42.059 -0.801 0.000 0.896 40 L HN 0.984 nan 8.230 nan 0.000 0.433 41 G N -1.568 107.134 108.800 -0.162 0.000 2.470 41 G HA2 -0.260 3.596 3.960 -0.173 0.000 0.220 41 G HA3 -0.260 3.596 3.960 -0.173 0.000 0.220 41 G C 1.417 176.223 174.900 -0.156 0.000 1.121 41 G CA 0.656 45.689 45.100 -0.111 0.000 0.766 41 G HN 0.582 nan 8.290 nan 0.000 0.553 42 Q N -0.784 118.842 119.800 -0.290 0.000 2.364 42 Q HA 0.013 4.249 4.340 -0.173 0.000 0.207 42 Q C 0.834 176.436 176.000 -0.664 0.000 0.970 42 Q CA 0.584 56.091 55.803 -0.493 0.000 0.888 42 Q CB -0.071 28.275 28.738 -0.653 0.000 0.951 42 Q HN 0.614 nan 8.270 nan 0.000 0.469 43 F N -0.029 119.898 119.950 -0.038 0.000 2.668 43 F HA 0.340 4.770 4.527 -0.162 0.000 0.297 43 F C 0.662 176.457 175.800 -0.009 0.000 1.124 43 F CA -0.819 57.173 58.000 -0.013 0.000 1.353 43 F CB -0.200 38.803 39.000 0.004 0.000 0.992 43 F HN -0.146 nan 8.300 nan 0.000 0.524 44 A N 0.372 123.220 122.820 0.047 0.000 2.565 44 A HA 0.367 4.583 4.320 -0.173 0.000 0.237 44 A C 1.631 179.248 177.584 0.055 0.000 1.053 44 A CA 1.023 53.086 52.037 0.043 0.000 0.755 44 A CB -0.628 18.372 19.000 -0.000 0.000 0.980 44 A HN 1.079 nan 8.150 nan 0.000 0.506 45 G N 1.671 110.506 108.800 0.058 0.000 2.217 45 G HA2 -0.222 3.634 3.960 -0.173 0.000 0.246 45 G HA3 -0.222 3.634 3.960 -0.173 0.000 0.246 45 G C 0.337 175.275 174.900 0.063 0.000 0.990 45 G CA 0.761 45.891 45.100 0.050 0.000 0.627 45 G HN 0.877 nan 8.290 nan 0.000 0.522 46 K N -0.102 120.353 120.400 0.092 0.000 2.168 46 K HA 0.698 4.914 4.320 -0.173 0.000 0.239 46 K C 0.130 176.779 176.600 0.082 0.000 0.999 46 K CA -0.957 55.384 56.287 0.091 0.000 0.900 46 K CB 0.917 33.497 32.500 0.133 0.000 1.111 46 K HN 0.105 nan 8.250 nan 0.000 0.452 47 R N 1.163 121.700 120.500 0.061 0.000 2.404 47 R HA 0.230 4.466 4.340 -0.173 0.000 0.291 47 R C -0.919 175.404 176.300 0.038 0.000 1.025 47 R CA -0.461 55.673 56.100 0.058 0.000 0.991 47 R CB 0.654 30.982 30.300 0.047 0.000 1.053 47 R HN 0.312 nan 8.270 nan 0.000 0.479 48 K N 0.924 121.354 120.400 0.050 0.000 2.345 48 K HA 0.474 4.690 4.320 -0.173 0.000 0.255 48 K C -1.155 175.479 176.600 0.057 0.000 0.934 48 K CA -0.671 55.618 56.287 0.004 0.000 0.801 48 K CB 2.146 34.647 32.500 0.002 0.000 1.137 48 K HN 0.161 nan 8.250 nan 0.000 0.424 49 V N 4.203 124.141 119.914 0.040 0.000 2.370 49 V HA 0.357 4.373 4.120 -0.173 0.000 0.283 49 V C -0.511 175.644 176.094 0.102 0.000 1.023 49 V CA -0.888 61.485 62.300 0.122 0.000 0.857 49 V CB 0.890 32.813 31.823 0.167 0.000 0.985 49 V HN 0.585 nan 8.190 nan 0.000 0.443 50 L N 4.630 125.923 121.223 0.117 0.000 2.260 50 L HA 0.497 4.733 4.340 -0.173 0.000 0.289 50 L C 0.051 176.974 176.870 0.088 0.000 1.057 50 L CA -0.207 54.668 54.840 0.058 0.000 0.811 50 L CB 0.766 42.840 42.059 0.025 0.000 1.184 50 L HN 0.541 nan 8.230 nan 0.000 0.429 51 N N 4.972 123.731 118.700 0.099 0.000 2.558 51 N HA 0.449 5.085 4.740 -0.173 0.000 0.242 51 N C -1.001 174.487 175.510 -0.038 0.000 0.979 51 N CA -0.274 52.827 53.050 0.085 0.000 0.931 51 N CB 0.755 39.437 38.487 0.325 0.000 1.122 51 N HN 0.457 nan 8.380 nan 0.000 0.508 52 I N 3.508 123.939 120.570 -0.233 0.000 2.354 52 I HA 0.411 4.477 4.170 -0.173 0.000 0.292 52 I C -0.675 175.257 176.117 -0.308 0.000 0.989 52 I CA -0.604 60.615 61.300 -0.135 0.000 1.188 52 I CB 0.709 38.685 38.000 -0.041 0.000 1.342 52 I HN 0.246 nan 8.210 nan 0.000 0.457 53 F N 6.546 126.473 119.950 -0.037 0.000 2.551 53 F HA 0.430 4.849 4.527 -0.181 0.000 0.316 53 F C -1.735 174.030 175.800 -0.058 0.000 1.089 53 F CA -1.923 56.052 58.000 -0.042 0.000 0.915 53 F CB 1.317 40.278 39.000 -0.064 0.000 1.186 53 F HN 0.259 nan 8.300 nan 0.000 0.456 54 P HA -0.110 nan 4.420 nan 0.000 0.216 54 P C -0.125 177.190 177.300 0.026 0.000 1.153 54 P CA 1.255 64.370 63.100 0.025 0.000 0.858 54 P CB 0.332 32.002 31.700 -0.050 0.000 0.789 55 S N -1.967 113.767 115.700 0.057 0.000 2.543 55 S HA 0.400 4.766 4.470 -0.173 0.000 0.274 55 S C -0.075 174.478 174.600 -0.079 0.000 1.149 55 S CA -0.779 57.415 58.200 -0.011 0.000 0.866 55 S CB 0.377 63.568 63.200 -0.016 0.000 1.111 55 S HN 0.037 nan 8.310 nan 0.000 0.457 56 I N 0.264 120.700 120.570 -0.223 0.000 3.914 56 I HA 0.553 4.619 4.170 -0.173 0.000 0.333 56 I C 0.172 176.221 176.117 -0.114 0.000 1.449 56 I CA -0.007 61.072 61.300 -0.368 0.000 1.135 56 I CB 0.100 37.514 38.000 -0.975 0.000 1.073 56 I HN 0.430 nan 8.210 nan 0.000 0.401 57 D N 1.576 121.941 120.400 -0.058 0.000 2.957 57 D HA 0.081 4.618 4.640 -0.173 0.000 0.352 57 D C 1.371 177.679 176.300 0.014 0.000 1.352 57 D CA 0.207 54.203 54.000 -0.006 0.000 0.831 57 D CB 0.478 41.269 40.800 -0.015 0.000 1.147 57 D HN 0.317 nan 8.370 nan 0.000 0.467 58 T N -3.439 111.131 114.554 0.028 0.000 3.107 58 T HA 0.290 4.536 4.350 -0.173 0.000 0.249 58 T C 1.722 176.448 174.700 0.044 0.000 1.096 58 T CA 0.462 62.586 62.100 0.041 0.000 1.012 58 T CB 0.178 69.082 68.868 0.060 0.000 0.977 58 T HN 0.265 nan 8.240 nan 0.000 0.527 59 G N 0.398 109.222 108.800 0.039 0.000 2.184 59 G HA2 -0.211 3.645 3.960 -0.173 0.000 0.264 59 G HA3 -0.211 3.645 3.960 -0.173 0.000 0.264 59 G C 0.024 174.946 174.900 0.036 0.000 0.975 59 G CA 0.115 45.236 45.100 0.035 0.000 0.642 59 G HN 0.839 nan 8.290 nan 0.000 0.536 60 V N 0.090 120.032 119.914 0.045 0.000 2.623 60 V HA 0.498 4.515 4.120 -0.173 0.000 0.304 60 V C -0.010 176.115 176.094 0.051 0.000 1.054 60 V CA -0.685 61.642 62.300 0.045 0.000 0.882 60 V CB 2.013 33.869 31.823 0.055 0.000 1.002 60 V HN 0.358 nan 8.190 nan 0.000 0.424 61 c N 5.041 123.661 118.600 0.032 0.000 2.258 61 c HA 0.746 5.213 4.570 -0.173 0.000 0.321 61 c C 1.035 175.141 174.090 0.026 0.000 1.168 61 c CA -0.864 55.476 56.329 0.017 0.000 1.531 61 c CB -0.010 42.480 42.510 -0.034 0.000 2.095 61 c HN 0.973 nan 8.230 nan 0.000 0.449 62 A N 2.650 125.508 122.820 0.064 0.000 2.477 62 A HA 0.518 4.735 4.320 -0.173 0.000 0.246 62 A C 1.326 178.943 177.584 0.056 0.000 1.078 62 A CA 0.459 52.541 52.037 0.076 0.000 0.770 62 A CB 0.326 19.400 19.000 0.124 0.000 1.011 62 A HN 1.171 nan 8.150 nan 0.000 0.494 63 A N 1.945 124.791 122.820 0.044 0.000 2.015 63 A HA -0.044 4.173 4.320 -0.173 0.000 0.219 63 A C 2.338 179.945 177.584 0.038 0.000 1.163 63 A CA 2.013 54.063 52.037 0.022 0.000 0.646 63 A CB -0.989 18.021 19.000 0.016 0.000 0.806 63 A HN 1.648 nan 8.150 nan 0.000 0.448 64 S N -0.165 115.590 115.700 0.091 0.000 2.419 64 S HA -0.143 4.223 4.470 -0.173 0.000 0.235 64 S C 1.683 176.348 174.600 0.108 0.000 1.019 64 S CA 1.451 59.731 58.200 0.134 0.000 0.982 64 S CB -0.910 62.449 63.200 0.265 0.000 0.789 64 S HN 0.265 nan 8.310 nan 0.000 0.490 65 V N 2.174 122.182 119.914 0.156 0.000 2.244 65 V HA -0.096 3.920 4.120 -0.173 0.000 0.244 65 V C 2.915 179.052 176.094 0.070 0.000 1.042 65 V CA 2.085 64.510 62.300 0.208 0.000 1.006 65 V CB -0.774 31.206 31.823 0.260 0.000 0.641 65 V HN 0.493 nan 8.190 nan 0.000 0.446 66 R N 0.236 120.708 120.500 -0.047 0.000 2.092 66 R HA -0.190 4.047 4.340 -0.173 0.000 0.231 66 R C 2.411 178.663 176.300 -0.081 0.000 1.119 66 R CA 1.826 57.861 56.100 -0.108 0.000 0.970 66 R CB -0.225 29.982 30.300 -0.155 0.000 0.864 66 R HN 0.488 nan 8.270 nan 0.000 0.440 67 K N -0.243 120.120 120.400 -0.061 0.000 2.044 67 K HA -0.224 3.993 4.320 -0.173 0.000 0.210 67 K C 1.902 178.441 176.600 -0.102 0.000 1.049 67 K CA 1.890 58.137 56.287 -0.067 0.000 0.927 67 K CB -0.349 32.130 32.500 -0.035 0.000 0.713 67 K HN 0.149 nan 8.250 nan 0.000 0.443 68 F N 2.277 122.027 119.950 -0.334 0.000 2.102 68 F HA -0.208 4.290 4.527 -0.049 0.000 0.298 68 F C 1.739 177.406 175.800 -0.222 0.000 1.105 68 F CA 1.685 59.422 58.000 -0.438 0.000 1.239 68 F CB -0.465 37.897 39.000 -1.063 0.000 0.991 68 F HN 0.137 nan 8.300 nan 0.000 0.474 69 N N 0.521 119.085 118.700 -0.227 0.000 2.149 69 N HA -0.244 4.392 4.740 -0.173 0.000 0.188 69 N C 1.884 177.237 175.510 -0.262 0.000 1.019 69 N CA 1.593 54.496 53.050 -0.245 0.000 0.857 69 N CB -0.697 37.769 38.487 -0.034 0.000 0.997 69 N HN 0.599 nan 8.380 nan 0.000 0.426 70 Q N 0.433 120.114 119.800 -0.199 0.000 2.083 70 Q HA 0.037 4.273 4.340 -0.173 0.000 0.198 70 Q C 2.049 177.942 176.000 -0.179 0.000 0.969 70 Q CA 0.680 56.391 55.803 -0.153 0.000 0.838 70 Q CB -0.009 28.663 28.738 -0.110 0.000 0.900 70 Q HN 0.291 nan 8.270 nan 0.000 0.436 71 L N 0.441 121.536 121.223 -0.213 0.000 2.046 71 L HA -0.146 4.090 4.340 -0.173 0.000 0.208 71 L C 2.633 179.355 176.870 -0.246 0.000 1.077 71 L CA 1.014 55.741 54.840 -0.189 0.000 0.747 71 L CB -0.642 41.328 42.059 -0.148 0.000 0.896 71 L HN 0.338 nan 8.230 nan 0.000 0.432 72 A N 0.176 122.730 122.820 -0.445 0.000 1.908 72 A HA -0.220 3.996 4.320 -0.173 0.000 0.218 72 A C 2.333 179.773 177.584 -0.241 0.000 1.181 72 A CA 2.327 54.106 52.037 -0.430 0.000 0.627 72 A CB -0.956 17.584 19.000 -0.767 0.000 0.818 72 A HN 0.524 nan 8.150 nan 0.000 0.445 73 T N -2.611 111.816 114.554 -0.211 0.000 3.113 73 T HA 0.097 4.343 4.350 -0.173 0.000 0.256 73 T C 1.208 175.853 174.700 -0.092 0.000 1.131 73 T CA 1.015 63.039 62.100 -0.126 0.000 1.074 73 T CB -0.103 68.704 68.868 -0.103 0.000 0.944 73 T HN 0.601 nan 8.240 nan 0.000 0.516 74 E N 0.634 120.773 120.200 -0.101 0.000 2.427 74 E HA 0.168 4.414 4.350 -0.173 0.000 0.196 74 E C 0.061 176.626 176.600 -0.058 0.000 1.028 74 E CA 0.120 56.477 56.400 -0.071 0.000 0.864 74 E CB -0.102 29.556 29.700 -0.070 0.000 0.813 74 E HN 0.638 nan 8.360 nan 0.000 0.514 75 I N 2.010 122.539 120.570 -0.067 0.000 2.416 75 I HA 0.008 4.074 4.170 -0.173 0.000 0.288 75 I C 0.363 176.459 176.117 -0.034 0.000 1.051 75 I CA -0.677 60.594 61.300 -0.048 0.000 1.375 75 I CB 0.553 38.522 38.000 -0.052 0.000 1.407 75 I HN -0.106 nan 8.210 nan 0.000 0.516 76 D N 5.439 125.827 120.400 -0.020 0.000 2.506 76 D HA -0.133 4.403 4.640 -0.173 0.000 0.234 76 D C 0.732 177.030 176.300 -0.003 0.000 1.143 76 D CA 0.891 54.885 54.000 -0.010 0.000 0.871 76 D CB 0.307 41.105 40.800 -0.004 0.000 1.190 76 D HN 0.610 nan 8.370 nan 0.000 0.459 77 N N 1.225 119.928 118.700 0.005 0.000 2.758 77 N HA -0.186 4.450 4.740 -0.173 0.000 0.248 77 N C -1.514 174.006 175.510 0.017 0.000 1.076 77 N CA 1.255 54.315 53.050 0.018 0.000 0.696 77 N CB -1.049 37.451 38.487 0.022 0.000 0.979 77 N HN 0.346 nan 8.380 nan 0.000 0.550 78 T N -0.478 114.077 114.554 0.001 0.000 2.848 78 T HA 0.665 4.911 4.350 -0.173 0.000 0.285 78 T C -0.061 174.620 174.700 -0.031 0.000 0.995 78 T CA -0.224 61.866 62.100 -0.017 0.000 0.970 78 T CB 1.984 70.826 68.868 -0.042 0.000 0.976 78 T HN 0.394 nan 8.240 nan 0.000 0.441 79 V N 0.356 120.237 119.914 -0.055 0.000 2.769 79 V HA 0.941 4.957 4.120 -0.173 0.000 0.312 79 V C -0.750 175.270 176.094 -0.124 0.000 1.061 79 V CA -0.923 61.315 62.300 -0.104 0.000 0.931 79 V CB 1.874 33.583 31.823 -0.190 0.000 1.010 79 V HN 0.625 nan 8.190 nan 0.000 0.433 80 V N 4.828 124.681 119.914 -0.102 0.000 2.409 80 V HA 0.485 4.501 4.120 -0.173 0.000 0.291 80 V C -0.263 175.804 176.094 -0.045 0.000 1.020 80 V CA -0.408 61.866 62.300 -0.043 0.000 0.848 80 V CB 1.450 33.267 31.823 -0.010 0.000 0.990 80 V HN 0.808 nan 8.190 nan 0.000 0.430 81 L N 4.321 125.515 121.223 -0.049 0.000 2.276 81 L HA 0.463 4.699 4.340 -0.173 0.000 0.286 81 L C -0.491 176.392 176.870 0.021 0.000 1.024 81 L CA -0.250 54.553 54.840 -0.062 0.000 0.826 81 L CB 1.274 43.251 42.059 -0.137 0.000 1.211 81 L HN 0.563 nan 8.230 nan 0.000 0.422 82 C N 5.399 124.733 119.300 0.057 0.000 2.281 82 C HA 0.527 4.884 4.460 -0.173 0.000 0.336 82 C C 0.495 175.467 174.990 -0.031 0.000 1.217 82 C CA -0.464 58.620 59.018 0.109 0.000 1.730 82 C CB -0.822 26.978 27.740 0.100 0.000 2.338 82 C HN 0.566 nan 8.230 nan 0.000 0.521 83 I N 4.107 124.693 120.570 0.026 0.000 2.433 83 I HA 0.616 4.682 4.170 -0.173 0.000 0.292 83 I C 0.234 176.348 176.117 -0.004 0.000 1.001 83 I CA 0.412 61.660 61.300 -0.087 0.000 1.119 83 I CB 1.686 39.554 38.000 -0.220 0.000 1.289 83 I HN 0.746 nan 8.210 nan 0.000 0.438 84 S N 3.674 119.338 115.700 -0.059 0.000 2.643 84 S HA 0.635 5.001 4.470 -0.173 0.000 0.270 84 S C 0.131 174.718 174.600 -0.021 0.000 1.166 84 S CA -0.188 58.002 58.200 -0.016 0.000 0.815 84 S CB 1.499 64.670 63.200 -0.048 0.000 1.139 84 S HN 0.648 nan 8.310 nan 0.000 0.472 85 A N 0.323 123.146 122.820 0.004 0.000 2.167 85 A HA 0.209 4.425 4.320 -0.173 0.000 0.214 85 A C 0.479 178.071 177.584 0.013 0.000 1.151 85 A CA 0.295 52.349 52.037 0.028 0.000 0.735 85 A CB -0.910 18.109 19.000 0.032 0.000 0.802 85 A HN 0.810 nan 8.150 nan 0.000 0.467 86 D N 0.499 120.881 120.400 -0.031 0.000 2.506 86 D HA 0.132 4.668 4.640 -0.173 0.000 0.234 86 D C 0.143 176.388 176.300 -0.091 0.000 1.143 86 D CA 0.374 54.338 54.000 -0.059 0.000 0.871 86 D CB 0.728 41.477 40.800 -0.085 0.000 1.190 86 D HN 0.234 nan 8.370 nan 0.000 0.459 87 L N 2.787 123.918 121.223 -0.154 0.000 2.473 87 L HA 0.012 4.249 4.340 -0.173 0.000 0.268 87 L C -1.149 175.506 176.870 -0.359 0.000 1.215 87 L CA -1.366 53.254 54.840 -0.368 0.000 0.823 87 L CB -0.004 41.807 42.059 -0.413 0.000 1.099 87 L HN 0.145 nan 8.230 nan 0.000 0.483 88 P HA -0.184 nan 4.420 nan 0.000 0.217 88 P C 1.358 178.449 177.300 -0.349 0.000 1.148 88 P CA 1.565 64.411 63.100 -0.423 0.000 0.828 88 P CB 0.087 31.496 31.700 -0.485 0.000 0.783 89 F N -0.469 119.414 119.950 -0.112 0.000 2.154 89 F HA -0.204 4.220 4.527 -0.171 0.000 0.301 89 F C 2.328 178.093 175.800 -0.060 0.000 1.087 89 F CA 0.902 58.853 58.000 -0.080 0.000 1.274 89 F CB -1.027 37.915 39.000 -0.097 0.000 1.009 89 F HN -0.066 nan 8.300 nan 0.000 0.485 90 A N -0.585 122.271 122.820 0.060 0.000 2.030 90 A HA -0.058 4.158 4.320 -0.173 0.000 0.215 90 A C 2.007 179.591 177.584 0.000 0.000 1.164 90 A CA 0.377 52.432 52.037 0.029 0.000 0.697 90 A CB -0.425 18.575 19.000 -0.002 0.000 0.827 90 A HN 0.381 nan 8.150 nan 0.000 0.457 91 Q N 0.456 120.233 119.800 -0.037 0.000 2.436 91 Q HA -0.098 4.139 4.340 -0.173 0.000 0.209 91 Q C 2.080 178.100 176.000 0.035 0.000 0.965 91 Q CA 1.141 56.913 55.803 -0.052 0.000 0.910 91 Q CB -0.194 28.477 28.738 -0.112 0.000 0.980 91 Q HN 0.835 nan 8.270 nan 0.000 0.491 92 S N 0.465 116.191 115.700 0.042 0.000 2.440 92 S HA -0.135 4.231 4.470 -0.173 0.000 0.238 92 S C 1.639 176.281 174.600 0.071 0.000 1.010 92 S CA 0.697 58.934 58.200 0.062 0.000 0.972 92 S CB -0.068 63.166 63.200 0.056 0.000 0.774 92 S HN 0.318 nan 8.310 nan 0.000 0.501 93 R N -0.469 120.075 120.500 0.073 0.000 2.310 93 R HA 0.335 4.571 4.340 -0.173 0.000 0.202 93 R C 0.125 176.493 176.300 0.114 0.000 0.933 93 R CA -0.290 55.850 56.100 0.068 0.000 1.054 93 R CB -0.107 30.223 30.300 0.049 0.000 0.985 93 R HN 0.524 nan 8.270 nan 0.000 0.489 94 F N -0.407 119.507 119.950 -0.060 0.000 2.572 94 F HA -0.121 4.298 4.527 -0.179 0.000 0.370 94 F C 1.081 176.842 175.800 -0.065 0.000 1.103 94 F CA -0.517 57.429 58.000 -0.090 0.000 1.286 94 F CB 0.814 39.745 39.000 -0.115 0.000 1.105 94 F HN -0.006 nan 8.300 nan 0.000 0.583 95 c N 4.048 122.405 118.600 -0.405 0.000 2.696 95 c HA 0.138 4.604 4.570 -0.173 0.000 0.264 95 c C 2.248 175.936 174.090 -0.671 0.000 1.288 95 c CA 0.577 56.657 56.329 -0.414 0.000 1.717 95 c CB -0.930 41.425 42.510 -0.259 0.000 1.893 95 c HN 1.051 nan 8.230 nan 0.000 0.577 96 G N -0.345 107.562 108.800 -1.488 0.000 3.088 96 G HA2 0.382 4.239 3.960 -0.173 0.000 0.217 96 G HA3 0.382 4.239 3.960 -0.173 0.000 0.217 96 G C 1.229 175.838 174.900 -0.484 0.000 1.159 96 G CA 0.937 45.433 45.100 -1.007 0.000 0.760 96 G HN 0.527 nan 8.290 nan 0.000 0.550 97 A N -0.558 122.079 122.820 -0.305 0.000 2.074 97 A HA 0.341 4.557 4.320 -0.173 0.000 0.200 97 A C 1.031 178.600 177.584 -0.025 0.000 1.335 97 A CA -0.025 52.005 52.037 -0.012 0.000 0.922 97 A CB 0.078 19.193 19.000 0.191 0.000 0.972 97 A HN 0.174 nan 8.150 nan 0.000 0.475 98 E N 0.771 120.940 120.200 -0.050 0.000 2.480 98 E HA 0.262 4.509 4.350 -0.173 0.000 0.258 98 E C 1.123 177.700 176.600 -0.039 0.000 0.984 98 E CA 1.114 57.496 56.400 -0.030 0.000 0.930 98 E CB 0.208 29.888 29.700 -0.034 0.000 0.936 98 E HN 0.951 nan 8.360 nan 0.000 0.466 99 G N 3.883 112.670 108.800 -0.021 0.000 2.162 99 G HA2 -0.263 3.594 3.960 -0.173 0.000 0.260 99 G HA3 -0.263 3.594 3.960 -0.173 0.000 0.260 99 G C 0.192 175.076 174.900 -0.027 0.000 0.976 99 G CA 0.441 45.526 45.100 -0.024 0.000 0.655 99 G HN 0.442 nan 8.290 nan 0.000 0.533 100 L N 0.784 121.991 121.223 -0.027 0.000 2.294 100 L HA 0.410 4.647 4.340 -0.173 0.000 0.283 100 L C 0.206 177.068 176.870 -0.013 0.000 1.015 100 L CA -1.035 53.787 54.840 -0.030 0.000 0.831 100 L CB 1.326 43.357 42.059 -0.046 0.000 1.217 100 L HN 0.045 nan 8.230 nan 0.000 0.420 101 N N 2.634 121.327 118.700 -0.012 0.000 2.479 101 N HA 0.075 4.711 4.740 -0.173 0.000 0.257 101 N C 0.524 176.033 175.510 -0.002 0.000 1.232 101 N CA 0.317 53.367 53.050 0.001 0.000 0.920 101 N CB 0.214 38.702 38.487 0.001 0.000 1.105 101 N HN 0.523 nan 8.380 nan 0.000 0.444 102 N N -1.110 117.601 118.700 0.017 0.000 2.800 102 N HA -0.167 4.470 4.740 -0.173 0.000 0.250 102 N C -1.469 174.039 175.510 -0.004 0.000 1.078 102 N CA 0.554 53.614 53.050 0.017 0.000 0.804 102 N CB -1.151 37.338 38.487 0.004 0.000 1.135 102 N HN 0.162 nan 8.380 nan 0.000 0.565 103 V N 1.505 121.425 119.914 0.010 0.000 2.378 103 V HA 0.583 4.599 4.120 -0.173 0.000 0.288 103 V C 0.462 176.590 176.094 0.057 0.000 1.016 103 V CA -0.495 61.821 62.300 0.026 0.000 0.840 103 V CB 2.092 33.934 31.823 0.031 0.000 0.994 103 V HN 0.060 nan 8.190 nan 0.000 0.431 104 I N 3.912 124.516 120.570 0.057 0.000 2.545 104 I HA 0.507 4.573 4.170 -0.173 0.000 0.292 104 I C 0.250 176.399 176.117 0.052 0.000 1.040 104 I CA -0.455 60.883 61.300 0.063 0.000 1.068 104 I CB 2.780 40.820 38.000 0.068 0.000 1.251 104 I HN 0.687 nan 8.210 nan 0.000 0.424 105 T N 4.822 119.402 114.554 0.043 0.000 2.875 105 T HA 0.790 5.036 4.350 -0.173 0.000 0.284 105 T C -0.577 174.101 174.700 -0.037 0.000 0.995 105 T CA -0.678 61.408 62.100 -0.024 0.000 1.060 105 T CB 1.367 70.204 68.868 -0.051 0.000 0.967 105 T HN 0.370 nan 8.240 nan 0.000 0.476 106 L N 1.804 122.979 121.223 -0.080 0.000 2.431 106 L HA 0.617 4.853 4.340 -0.173 0.000 0.266 106 L C -0.104 176.701 176.870 -0.109 0.000 0.978 106 L CA -1.003 53.788 54.840 -0.081 0.000 0.822 106 L CB 2.508 44.507 42.059 -0.100 0.000 1.310 106 L HN 0.783 nan 8.230 nan 0.000 0.409 107 S N -0.476 115.189 115.700 -0.059 0.000 2.509 107 S HA 0.386 4.753 4.470 -0.173 0.000 0.297 107 S C 0.722 175.312 174.600 -0.016 0.000 1.118 107 S CA -0.192 58.006 58.200 -0.003 0.000 1.074 107 S CB 1.456 64.728 63.200 0.119 0.000 1.038 107 S HN 0.748 nan 8.310 nan 0.000 0.498 108 T N 1.923 116.471 114.554 -0.009 0.000 3.144 108 T HA 0.086 4.332 4.350 -0.173 0.000 0.249 108 T C 1.331 176.035 174.700 0.008 0.000 1.089 108 T CA 0.113 62.197 62.100 -0.026 0.000 0.989 108 T CB -0.826 68.054 68.868 0.021 0.000 0.992 108 T HN 0.703 nan 8.240 nan 0.000 0.540 109 F N 2.573 122.494 119.950 -0.048 0.000 2.365 109 F HA 0.169 4.591 4.527 -0.174 0.000 0.300 109 F C 1.736 177.530 175.800 -0.011 0.000 1.090 109 F CA 0.205 58.188 58.000 -0.029 0.000 1.408 109 F CB -0.334 38.641 39.000 -0.042 0.000 1.060 109 F HN 0.227 nan 8.300 nan 0.000 0.534 110 R N 0.044 120.077 120.500 -0.778 0.000 2.629 110 R HA 0.371 4.607 4.340 -0.173 0.000 0.386 110 R C -0.993 175.143 176.300 -0.274 0.000 1.071 110 R CA -0.259 55.517 56.100 -0.541 0.000 1.104 110 R CB -0.910 28.935 30.300 -0.758 0.000 1.370 110 R HN 0.209 nan 8.270 nan 0.000 0.574 111 N N 0.294 118.891 118.700 -0.171 0.000 2.646 111 N HA 0.203 4.839 4.740 -0.173 0.000 0.296 111 N C 0.194 175.726 175.510 0.036 0.000 1.886 111 N CA -0.077 52.943 53.050 -0.050 0.000 0.855 111 N CB 1.688 40.149 38.487 -0.043 0.000 1.336 111 N HN 0.290 nan 8.380 nan 0.000 0.496 112 A N 0.930 123.765 122.820 0.024 0.000 2.070 112 A HA -0.199 4.017 4.320 -0.173 0.000 0.220 112 A C 2.131 179.760 177.584 0.075 0.000 1.159 112 A CA 1.234 53.304 52.037 0.054 0.000 0.656 112 A CB -0.217 18.802 19.000 0.032 0.000 0.800 112 A HN 0.546 nan 8.150 nan 0.000 0.453 113 E N -0.266 119.980 120.200 0.076 0.000 2.209 113 E HA -0.259 3.988 4.350 -0.173 0.000 0.196 113 E C 1.692 178.364 176.600 0.119 0.000 0.993 113 E CA 1.482 57.931 56.400 0.081 0.000 0.819 113 E CB -0.817 28.931 29.700 0.079 0.000 0.745 113 E HN 0.637 nan 8.360 nan 0.000 0.477 114 F N 1.904 121.874 119.950 0.033 0.000 2.102 114 F HA -0.096 4.325 4.527 -0.176 0.000 0.298 114 F C 2.189 178.018 175.800 0.048 0.000 1.105 114 F CA 1.391 59.412 58.000 0.035 0.000 1.239 114 F CB -0.261 38.675 39.000 -0.107 0.000 0.991 114 F HN -0.071 nan 8.300 nan 0.000 0.474 115 L N -0.013 121.181 121.223 -0.048 0.000 2.141 115 L HA -0.191 4.045 4.340 -0.173 0.000 0.209 115 L C 2.621 179.407 176.870 -0.141 0.000 1.094 115 L CA 0.833 55.588 54.840 -0.142 0.000 0.763 115 L CB -0.789 41.280 42.059 0.017 0.000 0.908 115 L HN 0.233 nan 8.230 nan 0.000 0.437 116 Q N 0.015 119.770 119.800 -0.074 0.000 2.016 116 Q HA -0.154 4.082 4.340 -0.173 0.000 0.200 116 Q C 2.473 178.420 176.000 -0.088 0.000 0.978 116 Q CA 1.786 57.551 55.803 -0.063 0.000 0.833 116 Q CB -0.395 28.326 28.738 -0.027 0.000 0.895 116 Q HN 0.516 nan 8.270 nan 0.000 0.427 117 A N -0.124 122.650 122.820 -0.076 0.000 1.933 117 A HA -0.155 4.062 4.320 -0.173 0.000 0.218 117 A C 1.492 178.943 177.584 -0.222 0.000 1.175 117 A CA 1.107 53.091 52.037 -0.088 0.000 0.628 117 A CB -0.665 18.352 19.000 0.028 0.000 0.814 117 A HN 0.379 nan 8.150 nan 0.000 0.444 118 Y N -0.654 119.408 120.300 -0.397 0.000 2.461 118 Y HA 0.335 4.781 4.550 -0.174 0.000 0.277 118 Y C 1.660 177.392 175.900 -0.279 0.000 1.182 118 Y CA 0.317 58.176 58.100 -0.402 0.000 1.276 118 Y CB 0.115 38.126 38.460 -0.747 0.000 1.087 118 Y HN 0.446 nan 8.280 nan 0.000 0.519 119 G N 0.777 109.493 108.800 -0.140 0.000 2.221 119 G HA2 -0.282 3.574 3.960 -0.173 0.000 0.265 119 G HA3 -0.282 3.574 3.960 -0.173 0.000 0.265 119 G C 0.490 175.333 174.900 -0.095 0.000 1.041 119 G CA 0.675 45.708 45.100 -0.112 0.000 0.807 119 G HN 0.606 nan 8.290 nan 0.000 0.502 120 V N -4.140 115.712 119.914 -0.103 0.000 3.346 120 V HA 0.794 4.811 4.120 -0.173 0.000 0.309 120 V C 1.082 177.138 176.094 -0.063 0.000 1.457 120 V CA 0.632 62.882 62.300 -0.083 0.000 1.069 120 V CB 0.319 32.094 31.823 -0.080 0.000 0.944 120 V HN 1.624 nan 8.190 nan 0.000 0.449 121 A N 1.584 124.367 122.820 -0.062 0.000 2.350 121 A HA 0.667 4.884 4.320 -0.173 0.000 0.293 121 A C 0.127 177.686 177.584 -0.042 0.000 1.231 121 A CA -0.322 51.691 52.037 -0.041 0.000 0.883 121 A CB -0.391 18.589 19.000 -0.034 0.000 1.133 121 A HN 0.530 nan 8.150 nan 0.000 0.533 122 I N 2.523 123.067 120.570 -0.042 0.000 2.668 122 I HA 0.046 4.112 4.170 -0.173 0.000 0.285 122 I C 1.355 177.451 176.117 -0.035 0.000 1.168 122 I CA 0.323 61.595 61.300 -0.047 0.000 1.424 122 I CB 1.137 39.100 38.000 -0.062 0.000 1.377 122 I HN 0.755 nan 8.210 nan 0.000 0.560 123 A N 4.928 127.728 122.820 -0.033 0.000 2.197 123 A HA 0.120 4.336 4.320 -0.173 0.000 0.210 123 A C 0.235 177.809 177.584 -0.017 0.000 1.180 123 A CA 0.332 52.355 52.037 -0.024 0.000 0.846 123 A CB -0.106 18.878 19.000 -0.026 0.000 0.884 123 A HN 0.806 nan 8.150 nan 0.000 0.487 124 D N -3.336 117.054 120.400 -0.016 0.000 2.610 124 D HA 0.517 5.053 4.640 -0.173 0.000 0.271 124 D C 0.330 176.632 176.300 0.003 0.000 1.174 124 D CA 0.075 54.072 54.000 -0.005 0.000 0.949 124 D CB 0.477 41.274 40.800 -0.004 0.000 1.430 124 D HN 1.114 nan 8.370 nan 0.000 0.467 125 G N -0.133 108.677 108.800 0.017 0.000 2.782 125 G HA2 -0.120 3.737 3.960 -0.173 0.000 0.228 125 G HA3 -0.120 3.737 3.960 -0.173 0.000 0.228 125 G C -1.712 173.207 174.900 0.032 0.000 1.372 125 G CA -0.228 44.894 45.100 0.037 0.000 0.862 125 G HN 0.635 nan 8.290 nan 0.000 0.547 126 P HA 0.014 nan 4.420 nan 0.000 0.223 126 P C 1.795 179.096 177.300 0.001 0.000 1.151 126 P CA 1.119 64.246 63.100 0.045 0.000 0.787 126 P CB 0.013 31.768 31.700 0.092 0.000 0.788 127 L N -0.762 120.436 121.223 -0.041 0.000 2.591 127 L HA 0.126 4.362 4.340 -0.173 0.000 0.228 127 L C 1.384 178.216 176.870 -0.065 0.000 1.133 127 L CA -0.213 54.564 54.840 -0.105 0.000 0.880 127 L CB -0.723 41.190 42.059 -0.243 0.000 1.033 127 L HN -0.062 nan 8.230 nan 0.000 0.450 128 K N 1.228 121.609 120.400 -0.032 0.000 2.530 128 K HA 0.056 4.272 4.320 -0.173 0.000 0.280 128 K C 1.224 177.814 176.600 -0.017 0.000 1.004 128 K CA 1.075 57.349 56.287 -0.021 0.000 1.071 128 K CB 0.238 32.733 32.500 -0.008 0.000 0.876 128 K HN 0.253 nan 8.250 nan 0.000 0.487 129 G N 3.018 111.810 108.800 -0.014 0.000 2.241 129 G HA2 -0.249 3.607 3.960 -0.173 0.000 0.244 129 G HA3 -0.249 3.607 3.960 -0.173 0.000 0.244 129 G C 0.084 174.983 174.900 -0.002 0.000 0.998 129 G CA 0.160 45.259 45.100 -0.001 0.000 0.621 129 G HN 0.494 nan 8.290 nan 0.000 0.519 130 L N 1.089 122.300 121.223 -0.021 0.000 2.439 130 L HA 0.718 4.954 4.340 -0.173 0.000 0.259 130 L C 1.211 178.068 176.870 -0.021 0.000 1.129 130 L CA -0.474 54.352 54.840 -0.023 0.000 0.803 130 L CB 1.208 43.234 42.059 -0.055 0.000 1.161 130 L HN 0.320 nan 8.230 nan 0.000 0.462 131 A N 1.252 124.069 122.820 -0.005 0.000 2.425 131 A HA 0.567 4.783 4.320 -0.173 0.000 0.249 131 A C 0.325 177.887 177.584 -0.037 0.000 1.084 131 A CA -0.159 51.874 52.037 -0.006 0.000 0.781 131 A CB 0.435 19.453 19.000 0.031 0.000 1.019 131 A HN 0.800 nan 8.150 nan 0.000 0.490 132 A N 1.583 124.372 122.820 -0.052 0.000 2.366 132 A HA 0.492 4.708 4.320 -0.173 0.000 0.250 132 A C 0.757 178.293 177.584 -0.078 0.000 1.099 132 A CA -0.201 51.796 52.037 -0.068 0.000 0.794 132 A CB -0.011 18.947 19.000 -0.070 0.000 1.056 132 A HN 0.908 nan 8.150 nan 0.000 0.499 133 R N -0.172 120.272 120.500 -0.094 0.000 2.347 133 R HA 0.534 4.771 4.340 -0.173 0.000 0.304 133 R C -0.355 175.847 176.300 -0.163 0.000 1.072 133 R CA 1.176 57.182 56.100 -0.157 0.000 0.980 133 R CB -0.103 30.119 30.300 -0.130 0.000 0.986 133 R HN 1.151 nan 8.270 nan 0.000 0.448 134 A N 2.888 125.585 122.820 -0.204 0.000 2.612 134 A HA 0.623 4.840 4.320 -0.173 0.000 0.293 134 A C -1.719 175.787 177.584 -0.131 0.000 1.075 134 A CA -0.709 51.244 52.037 -0.140 0.000 0.680 134 A CB 1.742 20.689 19.000 -0.088 0.000 1.279 134 A HN 0.431 nan 8.150 nan 0.000 0.411 135 V N 0.838 120.723 119.914 -0.049 0.000 2.588 135 V HA 0.655 4.671 4.120 -0.173 0.000 0.304 135 V C -0.819 175.355 176.094 0.133 0.000 1.042 135 V CA -0.517 61.818 62.300 0.059 0.000 0.877 135 V CB 1.746 33.632 31.823 0.105 0.000 0.996 135 V HN 0.810 nan 8.190 nan 0.000 0.425 136 V N 5.188 125.205 119.914 0.171 0.000 2.525 136 V HA 0.471 4.488 4.120 -0.173 0.000 0.299 136 V C -0.468 175.773 176.094 0.244 0.000 1.034 136 V CA -0.607 61.810 62.300 0.194 0.000 0.863 136 V CB 2.076 34.020 31.823 0.200 0.000 0.999 136 V HN 0.588 nan 8.190 nan 0.000 0.423 137 V N 6.585 126.670 119.914 0.284 0.000 2.370 137 V HA 0.528 4.544 4.120 -0.173 0.000 0.283 137 V C -0.144 176.071 176.094 0.201 0.000 1.023 137 V CA -0.318 62.129 62.300 0.245 0.000 0.857 137 V CB 1.617 33.598 31.823 0.263 0.000 0.985 137 V HN 0.682 nan 8.190 nan 0.000 0.443 138 I N 4.939 125.614 120.570 0.175 0.000 2.404 138 I HA 0.429 4.495 4.170 -0.173 0.000 0.293 138 I C -0.082 176.109 176.117 0.124 0.000 0.992 138 I CA -0.582 60.816 61.300 0.163 0.000 1.149 138 I CB 1.973 40.095 38.000 0.203 0.000 1.315 138 I HN 0.732 nan 8.210 nan 0.000 0.446 139 D N 3.692 124.156 120.400 0.106 0.000 2.511 139 D HA 0.134 4.671 4.640 -0.173 0.000 0.276 139 D C 0.597 176.943 176.300 0.078 0.000 1.220 139 D CA -0.379 53.672 54.000 0.084 0.000 1.077 139 D CB 0.515 41.358 40.800 0.072 0.000 1.126 139 D HN 0.439 nan 8.370 nan 0.000 0.583 140 E N -1.118 119.120 120.200 0.063 0.000 2.338 140 E HA -0.050 4.197 4.350 -0.173 0.000 0.197 140 E C 0.791 177.422 176.600 0.052 0.000 1.007 140 E CA 0.684 57.119 56.400 0.058 0.000 0.849 140 E CB -0.231 29.497 29.700 0.046 0.000 0.774 140 E HN 0.302 nan 8.360 nan 0.000 0.506 141 N N 0.923 119.653 118.700 0.050 0.000 2.322 141 N HA -0.040 4.596 4.740 -0.173 0.000 0.194 141 N C -0.530 175.010 175.510 0.051 0.000 1.126 141 N CA 0.357 53.433 53.050 0.043 0.000 0.845 141 N CB 0.456 38.966 38.487 0.038 0.000 0.976 141 N HN -0.016 nan 8.380 nan 0.000 0.475 142 D N 0.536 120.977 120.400 0.067 0.000 2.837 142 D HA -0.152 4.385 4.640 -0.173 0.000 0.230 142 D C -0.681 175.667 176.300 0.081 0.000 1.152 142 D CA 0.802 54.852 54.000 0.084 0.000 0.736 142 D CB -1.432 39.413 40.800 0.075 0.000 1.084 142 D HN 0.266 nan 8.370 nan 0.000 0.429 143 N N -0.477 118.267 118.700 0.073 0.000 2.473 143 N HA 0.331 4.967 4.740 -0.173 0.000 0.291 143 N C 0.076 175.637 175.510 0.086 0.000 1.083 143 N CA -0.409 52.680 53.050 0.065 0.000 0.951 143 N CB 1.456 39.973 38.487 0.051 0.000 1.164 143 N HN -0.148 nan 8.380 nan 0.000 0.480 144 V N 3.179 123.138 119.914 0.075 0.000 2.508 144 V HA 0.121 4.137 4.120 -0.173 0.000 0.281 144 V C 1.645 177.788 176.094 0.083 0.000 1.041 144 V CA -0.109 62.245 62.300 0.090 0.000 1.016 144 V CB 0.238 32.096 31.823 0.059 0.000 0.984 144 V HN 0.644 nan 8.190 nan 0.000 0.478 145 I N 1.540 122.182 120.570 0.121 0.000 4.181 145 I HA 0.520 4.586 4.170 -0.173 0.000 0.331 145 I C 0.089 176.331 176.117 0.207 0.000 1.312 145 I CA 0.329 61.709 61.300 0.133 0.000 1.146 145 I CB 0.539 38.613 38.000 0.123 0.000 1.074 145 I HN 0.463 nan 8.210 nan 0.000 0.402 146 F N 2.069 122.050 119.950 0.051 0.000 2.635 146 F HA 0.658 5.109 4.527 -0.127 0.000 0.314 146 F C -1.106 174.719 175.800 0.042 0.000 1.119 146 F CA -0.370 57.656 58.000 0.043 0.000 1.000 146 F CB 1.826 40.859 39.000 0.056 0.000 1.278 146 F HN 0.091 nan 8.300 nan 0.000 0.446 147 S N 5.059 120.271 115.700 -0.812 0.000 2.550 147 S HA 0.635 5.002 4.470 -0.173 0.000 0.270 147 S C -1.824 172.309 174.600 -0.778 0.000 1.145 147 S CA -0.726 57.135 58.200 -0.565 0.000 0.852 147 S CB 2.126 65.193 63.200 -0.221 0.000 1.119 147 S HN 0.980 nan 8.310 nan 0.000 0.465 148 Q N 1.371 120.923 119.800 -0.413 0.000 2.284 148 Q HA 0.561 4.797 4.340 -0.173 0.000 0.269 148 Q C -2.275 173.635 176.000 -0.149 0.000 1.026 148 Q CA -0.850 54.790 55.803 -0.272 0.000 0.831 148 Q CB 1.849 30.480 28.738 -0.177 0.000 1.322 148 Q HN 0.809 nan 8.270 nan 0.000 0.419 149 L N 4.941 126.087 121.223 -0.128 0.000 2.264 149 L HA 0.421 4.657 4.340 -0.173 0.000 0.287 149 L C -1.228 175.593 176.870 -0.082 0.000 1.039 149 L CA -0.337 54.444 54.840 -0.098 0.000 0.829 149 L CB 1.356 43.361 42.059 -0.089 0.000 1.211 149 L HN 0.492 nan 8.230 nan 0.000 0.427 150 V N 5.281 125.144 119.914 -0.084 0.000 2.529 150 V HA -0.007 4.010 4.120 -0.173 0.000 0.292 150 V C 1.225 177.306 176.094 -0.022 0.000 1.028 150 V CA 0.159 62.417 62.300 -0.070 0.000 1.074 150 V CB 0.969 32.733 31.823 -0.098 0.000 0.958 150 V HN 0.847 nan 8.190 nan 0.000 0.481 151 D N 3.037 123.442 120.400 0.007 0.000 2.123 151 D HA -0.128 4.408 4.640 -0.173 0.000 0.196 151 D C 0.914 177.303 176.300 0.147 0.000 0.992 151 D CA 1.306 55.355 54.000 0.082 0.000 0.833 151 D CB 0.324 41.175 40.800 0.086 0.000 0.954 151 D HN 0.697 nan 8.370 nan 0.000 0.455 152 E N -0.594 119.661 120.200 0.092 0.000 2.185 152 E HA 0.242 4.488 4.350 -0.173 0.000 0.261 152 E C 0.434 177.092 176.600 0.096 0.000 0.879 152 E CA -0.302 56.172 56.400 0.122 0.000 0.756 152 E CB 0.701 30.449 29.700 0.080 0.000 1.152 152 E HN 0.122 nan 8.360 nan 0.000 0.416 153 I N 2.662 123.314 120.570 0.137 0.000 2.700 153 I HA -0.192 3.874 4.170 -0.173 0.000 0.261 153 I C 1.571 177.755 176.117 0.112 0.000 1.219 153 I CA 1.670 63.024 61.300 0.091 0.000 1.463 153 I CB -0.177 37.861 38.000 0.064 0.000 1.092 153 I HN 0.634 nan 8.210 nan 0.000 0.452 154 T N -3.102 111.552 114.554 0.168 0.000 3.107 154 T HA 0.075 4.321 4.350 -0.173 0.000 0.249 154 T C 0.732 175.491 174.700 0.099 0.000 1.096 154 T CA 0.064 62.258 62.100 0.158 0.000 1.012 154 T CB -0.593 68.390 68.868 0.190 0.000 0.977 154 T HN 0.315 nan 8.240 nan 0.000 0.527 155 T N -1.030 113.558 114.554 0.058 0.000 2.942 155 T HA 0.551 4.797 4.350 -0.173 0.000 0.289 155 T C -0.585 174.096 174.700 -0.031 0.000 1.044 155 T CA -1.029 61.084 62.100 0.022 0.000 1.023 155 T CB 1.894 70.766 68.868 0.007 0.000 1.123 155 T HN 0.244 nan 8.240 nan 0.000 0.512 156 E N 2.129 122.291 120.200 -0.064 0.000 2.373 156 E HA 0.307 4.553 4.350 -0.173 0.000 0.267 156 E C -2.076 174.318 176.600 -0.343 0.000 1.032 156 E CA -1.616 54.663 56.400 -0.200 0.000 0.889 156 E CB 0.320 29.928 29.700 -0.154 0.000 0.984 156 E HN 0.483 nan 8.360 nan 0.000 0.425 157 P HA -0.050 nan 4.420 nan 0.000 0.272 157 P C -0.378 176.577 177.300 -0.574 0.000 1.254 157 P CA -0.214 62.557 63.100 -0.548 0.000 0.795 157 P CB 0.429 31.760 31.700 -0.616 0.000 1.022 158 D N -0.369 119.866 120.400 -0.274 0.000 2.551 158 D HA 0.032 4.568 4.640 -0.173 0.000 0.223 158 D C 0.600 176.817 176.300 -0.138 0.000 1.144 158 D CA 0.053 53.978 54.000 -0.125 0.000 1.025 158 D CB -0.889 39.934 40.800 0.038 0.000 1.085 158 D HN 0.276 nan 8.370 nan 0.000 0.506 159 Y N 0.693 120.884 120.300 -0.181 0.000 2.293 159 Y HA -0.128 4.329 4.550 -0.155 0.000 0.291 159 Y C 2.373 178.219 175.900 -0.091 0.000 1.137 159 Y CA 0.618 58.543 58.100 -0.292 0.000 1.202 159 Y CB 0.233 38.537 38.460 -0.260 0.000 0.990 159 Y HN 0.351 nan 8.280 nan 0.000 0.537 160 E N 0.647 120.915 120.200 0.113 0.000 2.085 160 E HA -0.269 3.977 4.350 -0.173 0.000 0.194 160 E C 2.330 178.921 176.600 -0.015 0.000 0.994 160 E CA 1.095 57.534 56.400 0.065 0.000 0.801 160 E CB -0.149 29.583 29.700 0.054 0.000 0.743 160 E HN 0.450 nan 8.360 nan 0.000 0.453 161 A N 1.131 123.904 122.820 -0.078 0.000 1.902 161 A HA -0.088 4.128 4.320 -0.173 0.000 0.217 161 A C 2.377 179.669 177.584 -0.486 0.000 1.181 161 A CA 1.802 53.731 52.037 -0.180 0.000 0.623 161 A CB -0.693 18.280 19.000 -0.044 0.000 0.818 161 A HN 0.410 nan 8.150 nan 0.000 0.443 162 A N -0.244 122.158 122.820 -0.698 0.000 1.902 162 A HA -0.044 4.173 4.320 -0.173 0.000 0.217 162 A C 2.164 179.648 177.584 -0.167 0.000 1.181 162 A CA 1.511 53.128 52.037 -0.700 0.000 0.623 162 A CB -0.620 18.182 19.000 -0.330 0.000 0.818 162 A HN 0.466 nan 8.150 nan 0.000 0.443 163 L N -0.798 120.436 121.223 0.019 0.000 2.083 163 L HA -0.185 4.051 4.340 -0.173 0.000 0.209 163 L C 3.075 179.937 176.870 -0.013 0.000 1.083 163 L CA 0.977 55.847 54.840 0.050 0.000 0.752 163 L CB -0.493 41.620 42.059 0.090 0.000 0.899 163 L HN 0.442 nan 8.230 nan 0.000 0.433 164 A N -0.422 122.376 122.820 -0.037 0.000 1.902 164 A HA -0.145 4.072 4.320 -0.173 0.000 0.217 164 A C 2.310 179.882 177.584 -0.019 0.000 1.181 164 A CA 1.683 53.706 52.037 -0.023 0.000 0.623 164 A CB -0.787 18.203 19.000 -0.017 0.000 0.818 164 A HN 0.193 nan 8.150 nan 0.000 0.443 165 V N -0.116 119.772 119.914 -0.044 0.000 2.490 165 V HA -0.209 3.807 4.120 -0.173 0.000 0.250 165 V C 2.433 178.536 176.094 0.015 0.000 1.061 165 V CA 1.750 64.050 62.300 0.001 0.000 1.064 165 V CB -0.616 31.221 31.823 0.023 0.000 0.670 165 V HN 0.554 nan 8.190 nan 0.000 0.461 166 L N -0.872 120.351 121.223 0.000 0.000 2.240 166 L HA -0.075 4.162 4.340 -0.173 0.000 0.211 166 L C 2.468 179.340 176.870 0.003 0.000 1.106 166 L CA 1.254 56.099 54.840 0.008 0.000 0.793 166 L CB -0.361 41.696 42.059 -0.004 0.000 0.927 166 L HN 0.264 nan 8.230 nan 0.000 0.446 167 K N 0.108 120.507 120.400 -0.001 0.000 2.076 167 K HA 0.072 4.288 4.320 -0.173 0.000 0.204 167 K C 1.107 177.712 176.600 0.007 0.000 1.051 167 K CA 0.691 56.978 56.287 0.000 0.000 0.949 167 K CB 0.008 32.506 32.500 -0.002 0.000 0.726 167 K HN 0.215 nan 8.250 nan 0.000 0.443 168 A N 0.000 122.827 122.820 0.012 0.000 2.254 168 A HA 0.000 4.216 4.320 -0.173 0.000 0.244 168 A CA 0.000 52.047 52.037 0.017 0.000 0.836 168 A CB 0.000 19.012 19.000 0.020 0.000 0.831 168 A HN 0.000 nan 8.150 nan 0.000 0.486