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 2obx_1_F DATA FIRST_RESID 10 DATA SEQUENCE ETVRIAVVRA RWHADIVDQC VSAFEAEMAD IGGDRFAVDV FDVPGAYEIP DATA SEQUENCE LHARTLAETG RYGAVLGTAF VVNGGIYRHE FVASAVIDGM MNVQLSTGVP DATA SEQUENCE VLSAVLTPHN YHDSAEHHRF FFEHFTVKGK EAARACVEIL AAREKIAA 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.530 176.600 -0.117 0.000 1.382 10 E CA 0.000 56.351 56.400 -0.081 0.000 0.976 10 E CB 0.000 29.663 29.700 -0.061 0.000 0.812 11 T N 1.316 115.805 114.554 -0.108 0.000 2.884 11 T HA 0.407 4.757 4.350 0.001 0.000 0.298 11 T C -0.256 174.382 174.700 -0.103 0.000 0.998 11 T CA -0.361 61.658 62.100 -0.134 0.000 1.124 11 T CB 0.466 69.283 68.868 -0.084 0.000 0.931 11 T HN 0.235 nan 8.240 nan 0.000 0.531 12 V N 5.189 125.024 119.914 -0.131 0.000 2.439 12 V HA 0.365 4.486 4.120 0.001 0.000 0.282 12 V C 0.617 176.813 176.094 0.171 0.000 1.039 12 V CA -0.814 61.502 62.300 0.027 0.000 0.913 12 V CB 1.035 32.917 31.823 0.099 0.000 0.983 12 V HN 0.699 nan 8.190 nan 0.000 0.460 13 R N 4.334 124.915 120.500 0.135 0.000 2.368 13 R HA 0.635 4.976 4.340 0.001 0.000 0.302 13 R C -1.103 175.459 176.300 0.437 0.000 1.002 13 R CA -0.513 55.711 56.100 0.207 0.000 0.929 13 R CB 1.708 31.952 30.300 -0.093 0.000 1.073 13 R HN 0.542 nan 8.270 nan 0.000 0.464 14 I N 1.428 122.302 120.570 0.508 0.000 2.465 14 I HA 0.304 4.474 4.170 0.001 0.000 0.291 14 I C -0.132 176.166 176.117 0.303 0.000 1.014 14 I CA -0.472 61.078 61.300 0.417 0.000 1.093 14 I CB 2.118 40.306 38.000 0.314 0.000 1.267 14 I HN 0.563 nan 8.210 nan 0.000 0.431 15 A N 6.348 129.106 122.820 -0.103 0.000 2.252 15 A HA 0.689 5.010 4.320 0.001 0.000 0.309 15 A C -0.506 176.997 177.584 -0.135 0.000 1.285 15 A CA -0.469 51.310 52.037 -0.430 0.000 0.900 15 A CB 0.521 18.803 19.000 -1.197 0.000 1.157 15 A HN 0.463 nan 8.150 nan 0.000 0.536 16 V N 4.066 124.013 119.914 0.055 0.000 2.383 16 V HA 0.238 4.359 4.120 0.001 0.000 0.275 16 V C -0.143 176.003 176.094 0.087 0.000 1.036 16 V CA -0.275 62.032 62.300 0.012 0.000 0.889 16 V CB 1.436 33.291 31.823 0.052 0.000 0.985 16 V HN 0.586 nan 8.190 nan 0.000 0.459 17 V N 7.436 127.357 119.914 0.011 0.000 2.277 17 V HA 0.390 4.511 4.120 0.001 0.000 0.269 17 V C 0.445 176.578 176.094 0.065 0.000 1.036 17 V CA -0.637 61.713 62.300 0.083 0.000 0.821 17 V CB 0.799 32.648 31.823 0.043 0.000 1.052 17 V HN 0.956 nan 8.190 nan 0.000 0.462 18 R N 3.878 124.437 120.500 0.099 0.000 2.486 18 R HA 0.880 5.220 4.340 0.001 0.000 0.286 18 R C -0.150 176.216 176.300 0.111 0.000 0.999 18 R CA -0.478 55.677 56.100 0.092 0.000 0.993 18 R CB 1.633 31.989 30.300 0.094 0.000 1.084 18 R HN 0.505 nan 8.270 nan 0.000 0.487 19 A N 2.036 124.938 122.820 0.135 0.000 2.302 19 A HA 0.342 4.662 4.320 0.001 0.000 0.285 19 A C 0.376 178.075 177.584 0.192 0.000 1.105 19 A CA -0.893 51.246 52.037 0.169 0.000 0.816 19 A CB 0.777 19.896 19.000 0.199 0.000 1.067 19 A HN 0.805 nan 8.150 nan 0.000 0.489 20 R N -0.091 120.532 120.500 0.205 0.000 2.334 20 R HA 0.025 4.365 4.340 0.001 0.000 0.216 20 R C -0.921 175.462 176.300 0.138 0.000 0.905 20 R CA -0.063 56.122 56.100 0.142 0.000 1.064 20 R CB -0.107 30.234 30.300 0.068 0.000 1.046 20 R HN 0.746 nan 8.270 nan 0.000 0.508 21 W N 2.222 123.533 121.300 0.017 0.000 2.238 21 W HA 0.123 4.783 4.660 0.001 0.000 0.321 21 W C 0.849 177.372 176.519 0.007 0.000 1.293 21 W CA 0.484 57.780 57.345 -0.081 0.000 1.204 21 W CB 0.315 29.730 29.460 -0.075 0.000 1.167 21 W HN 0.297 nan 8.180 nan 0.000 0.553 22 H N 1.164 120.409 119.070 0.290 0.000 2.776 22 H HA -0.268 4.289 4.556 0.001 0.000 0.300 22 H C 1.535 176.960 175.328 0.163 0.000 1.161 22 H CA 0.824 57.018 56.048 0.244 0.000 1.147 22 H CB -1.672 28.272 29.762 0.304 0.000 1.366 22 H HN 0.651 nan 8.280 nan 0.000 0.397 23 A N 0.573 123.509 122.820 0.192 0.000 1.954 23 A HA -0.337 3.983 4.320 0.001 0.000 0.222 23 A C 2.306 179.982 177.584 0.152 0.000 1.199 23 A CA 2.602 54.728 52.037 0.148 0.000 0.657 23 A CB -0.541 18.516 19.000 0.094 0.000 0.823 23 A HN 0.628 nan 8.150 nan 0.000 0.463 24 D N -0.711 119.806 120.400 0.195 0.000 2.116 24 D HA -0.165 4.475 4.640 0.001 0.000 0.193 24 D C 1.723 178.163 176.300 0.233 0.000 0.998 24 D CA 1.897 56.054 54.000 0.261 0.000 0.836 24 D CB -0.156 40.855 40.800 0.352 0.000 0.951 24 D HN 0.562 nan 8.370 nan 0.000 0.449 25 I N -0.428 120.179 120.570 0.063 0.000 2.235 25 I HA -0.151 4.020 4.170 0.001 0.000 0.241 25 I C 2.304 178.220 176.117 -0.335 0.000 1.085 25 I CA 0.311 61.438 61.300 -0.289 0.000 1.378 25 I CB -0.161 37.397 38.000 -0.738 0.000 1.076 25 I HN -0.022 nan 8.210 nan 0.000 0.415 26 V N 1.136 120.963 119.914 -0.146 0.000 2.660 26 V HA -0.291 3.829 4.120 0.001 0.000 0.257 26 V C 1.688 177.865 176.094 0.139 0.000 1.088 26 V CA 1.792 64.166 62.300 0.123 0.000 1.106 26 V CB -0.788 31.154 31.823 0.199 0.000 0.686 26 V HN 0.413 nan 8.190 nan 0.000 0.481 27 D N -1.141 119.302 120.400 0.072 0.000 2.289 27 D HA -0.060 4.580 4.640 0.001 0.000 0.207 27 D C 2.303 178.608 176.300 0.008 0.000 0.966 27 D CA 0.419 54.457 54.000 0.063 0.000 0.868 27 D CB -0.095 40.753 40.800 0.081 0.000 0.943 27 D HN 0.335 nan 8.370 nan 0.000 0.514 28 Q N -0.021 119.728 119.800 -0.085 0.000 2.224 28 Q HA -0.079 4.262 4.340 0.001 0.000 0.203 28 Q C 2.246 178.208 176.000 -0.064 0.000 0.970 28 Q CA 0.364 56.044 55.803 -0.205 0.000 0.865 28 Q CB -0.699 27.729 28.738 -0.516 0.000 0.922 28 Q HN 0.351 nan 8.270 nan 0.000 0.445 29 C N -0.404 118.931 119.300 0.058 0.000 2.508 29 C HA -0.047 4.413 4.460 0.001 0.000 0.280 29 C C 2.703 177.725 174.990 0.053 0.000 1.262 29 C CA 0.608 59.647 59.018 0.035 0.000 1.706 29 C CB -0.859 26.910 27.740 0.048 0.000 2.078 29 C HN 0.288 nan 8.230 nan 0.000 0.480 30 V N 2.384 122.340 119.914 0.071 0.000 2.287 30 V HA -0.207 3.913 4.120 0.001 0.000 0.248 30 V C 2.896 179.070 176.094 0.133 0.000 1.053 30 V CA 2.705 65.071 62.300 0.109 0.000 1.027 30 V CB -1.178 30.699 31.823 0.089 0.000 0.646 30 V HN 0.838 nan 8.190 nan 0.000 0.447 31 S N 1.056 116.797 115.700 0.068 0.000 2.382 31 S HA -0.153 4.317 4.470 0.001 0.000 0.228 31 S C 2.060 176.678 174.600 0.030 0.000 1.027 31 S CA 1.430 59.655 58.200 0.042 0.000 0.991 31 S CB -0.547 62.658 63.200 0.009 0.000 0.823 31 S HN 0.596 nan 8.310 nan 0.000 0.469 32 A N 0.922 123.753 122.820 0.020 0.000 1.929 32 A HA 0.168 4.488 4.320 0.001 0.000 0.216 32 A C 1.932 179.538 177.584 0.037 0.000 1.176 32 A CA 1.115 53.151 52.037 -0.002 0.000 0.628 32 A CB -1.028 17.948 19.000 -0.040 0.000 0.816 32 A HN 0.567 nan 8.150 nan 0.000 0.444 33 F N 1.236 121.146 119.950 -0.067 0.000 2.126 33 F HA -0.167 4.360 4.527 0.000 0.000 0.299 33 F C 2.131 177.903 175.800 -0.046 0.000 1.096 33 F CA 2.211 60.172 58.000 -0.065 0.000 1.255 33 F CB -0.271 38.694 39.000 -0.058 0.000 0.997 33 F HN 0.364 nan 8.300 nan 0.000 0.479 34 E N 0.122 120.301 120.200 -0.035 0.000 2.106 34 E HA -0.166 4.185 4.350 0.001 0.000 0.192 34 E C 2.388 178.902 176.600 -0.144 0.000 0.984 34 E CA 0.885 57.207 56.400 -0.129 0.000 0.806 34 E CB -0.404 29.306 29.700 0.017 0.000 0.750 34 E HN 0.507 nan 8.360 nan 0.000 0.458 35 A N 1.771 124.538 122.820 -0.089 0.000 1.845 35 A HA -0.216 4.104 4.320 0.001 0.000 0.215 35 A C 2.087 179.605 177.584 -0.109 0.000 1.195 35 A CA 1.250 53.242 52.037 -0.075 0.000 0.616 35 A CB -0.393 18.578 19.000 -0.049 0.000 0.832 35 A HN 0.064 nan 8.150 nan 0.000 0.443 36 E N -1.087 119.032 120.200 -0.134 0.000 2.118 36 E HA -0.211 4.139 4.350 0.001 0.000 0.195 36 E C 1.934 178.412 176.600 -0.203 0.000 0.992 36 E CA 1.404 57.717 56.400 -0.145 0.000 0.804 36 E CB -0.336 29.284 29.700 -0.133 0.000 0.741 36 E HN 0.493 nan 8.360 nan 0.000 0.458 37 M N 0.496 119.891 119.600 -0.343 0.000 2.080 37 M HA -0.131 4.349 4.480 0.001 0.000 0.260 37 M C 2.069 178.271 176.300 -0.164 0.000 1.068 37 M CA 1.813 56.874 55.300 -0.398 0.000 1.109 37 M CB -0.673 31.543 32.600 -0.641 0.000 1.342 37 M HN 0.073 nan 8.290 nan 0.000 0.405 38 A N -1.139 121.613 122.820 -0.113 0.000 2.014 38 A HA -0.145 4.175 4.320 0.001 0.000 0.218 38 A C 2.042 179.614 177.584 -0.021 0.000 1.163 38 A CA 1.725 53.744 52.037 -0.030 0.000 0.652 38 A CB -0.896 18.086 19.000 -0.030 0.000 0.808 38 A HN 0.590 nan 8.150 nan 0.000 0.449 39 D N 0.482 120.853 120.400 -0.048 0.000 2.144 39 D HA -0.102 4.539 4.640 0.001 0.000 0.200 39 D C 1.448 177.735 176.300 -0.021 0.000 0.978 39 D CA 1.583 55.562 54.000 -0.035 0.000 0.833 39 D CB -0.018 40.752 40.800 -0.050 0.000 0.961 39 D HN 0.620 nan 8.370 nan 0.000 0.470 40 I N -3.711 116.844 120.570 -0.025 0.000 3.856 40 I HA 0.505 4.675 4.170 0.001 0.000 0.330 40 I C 0.907 177.067 176.117 0.073 0.000 1.546 40 I CA -0.197 61.104 61.300 0.001 0.000 1.132 40 I CB 0.931 38.913 38.000 -0.031 0.000 1.157 40 I HN -0.071 nan 8.210 nan 0.000 0.440 41 G N -0.201 108.671 108.800 0.119 0.000 3.941 41 G HA2 0.413 4.373 3.960 0.001 0.000 0.222 41 G HA3 0.413 4.373 3.960 0.001 0.000 0.222 41 G C 0.870 175.854 174.900 0.140 0.000 1.118 41 G CA 0.366 45.631 45.100 0.274 0.000 0.880 41 G HN 0.606 nan 8.290 nan 0.000 0.546 42 G N 0.871 109.715 108.800 0.073 0.000 2.692 42 G HA2 -0.266 3.694 3.960 0.001 0.000 0.339 42 G HA3 -0.266 3.694 3.960 0.001 0.000 0.339 42 G C 0.955 175.867 174.900 0.020 0.000 1.226 42 G CA 1.841 46.958 45.100 0.028 0.000 0.979 42 G HN 1.234 nan 8.290 nan 0.000 0.549 43 D N 0.350 120.737 120.400 -0.021 0.000 2.340 43 D HA 0.567 5.207 4.640 0.001 0.000 0.217 43 D C 2.413 178.642 176.300 -0.119 0.000 1.081 43 D CA 1.619 55.593 54.000 -0.043 0.000 0.842 43 D CB -0.485 40.289 40.800 -0.043 0.000 0.934 43 D HN 1.100 nan 8.370 nan 0.000 0.511 44 R N -0.340 120.036 120.500 -0.206 0.000 2.148 44 R HA 0.393 4.733 4.340 0.001 0.000 0.227 44 R C 0.365 176.147 176.300 -0.864 0.000 1.103 44 R CA 0.882 56.651 56.100 -0.550 0.000 0.983 44 R CB -0.713 29.163 30.300 -0.707 0.000 0.874 44 R HN 0.508 nan 8.270 nan 0.000 0.451 45 F N -2.317 117.626 119.950 -0.012 0.000 2.603 45 F HA 0.753 5.281 4.527 0.001 0.000 0.317 45 F C 0.220 176.023 175.800 0.004 0.000 1.066 45 F CA -1.412 56.587 58.000 -0.000 0.000 0.941 45 F CB 2.378 41.371 39.000 -0.011 0.000 1.291 45 F HN 0.157 nan 8.300 nan 0.000 0.472 46 A N 0.618 123.580 122.820 0.237 0.000 2.498 46 A HA 0.884 5.205 4.320 0.001 0.000 0.298 46 A C -1.882 175.827 177.584 0.209 0.000 1.075 46 A CA -0.794 51.341 52.037 0.163 0.000 0.714 46 A CB 1.736 20.806 19.000 0.117 0.000 1.299 46 A HN 0.542 nan 8.150 nan 0.000 0.407 47 V N 2.119 122.138 119.914 0.175 0.000 2.444 47 V HA 0.400 4.520 4.120 0.001 0.000 0.294 47 V C -1.305 174.916 176.094 0.211 0.000 1.022 47 V CA -0.663 61.768 62.300 0.219 0.000 0.850 47 V CB 1.734 33.661 31.823 0.174 0.000 0.992 47 V HN 0.843 nan 8.190 nan 0.000 0.426 48 D N 3.640 124.218 120.400 0.297 0.000 2.392 48 D HA 0.407 5.047 4.640 0.001 0.000 0.228 48 D C -0.329 176.075 176.300 0.173 0.000 1.074 48 D CA -0.099 54.033 54.000 0.221 0.000 0.838 48 D CB 2.171 43.263 40.800 0.485 0.000 1.067 48 D HN 0.251 nan 8.370 nan 0.000 0.511 49 V N 3.533 123.432 119.914 -0.025 0.000 2.461 49 V HA 0.348 4.468 4.120 0.001 0.000 0.275 49 V C -0.215 175.779 176.094 -0.167 0.000 1.047 49 V CA -0.372 61.948 62.300 0.033 0.000 0.955 49 V CB 0.139 31.983 31.823 0.034 0.000 0.988 49 V HN 0.271 nan 8.190 nan 0.000 0.471 50 F N 2.001 121.980 119.950 0.048 0.000 2.520 50 F HA 0.530 5.058 4.527 0.001 0.000 0.322 50 F C 0.201 176.056 175.800 0.092 0.000 1.103 50 F CA -1.171 56.885 58.000 0.093 0.000 0.926 50 F CB 1.439 40.520 39.000 0.135 0.000 1.154 50 F HN 0.380 nan 8.300 nan 0.000 0.453 51 D N 1.716 122.246 120.400 0.217 0.000 2.210 51 D HA 0.577 5.217 4.640 0.001 0.000 0.249 51 D C -0.756 175.575 176.300 0.052 0.000 1.062 51 D CA 0.005 54.078 54.000 0.121 0.000 0.891 51 D CB 2.168 43.013 40.800 0.075 0.000 1.186 51 D HN 0.190 nan 8.370 nan 0.000 0.432 52 V N 3.502 123.430 119.914 0.023 0.000 2.841 52 V HA 0.194 4.315 4.120 0.001 0.000 0.310 52 V C -1.715 174.405 176.094 0.044 0.000 1.090 52 V CA -1.657 60.611 62.300 -0.052 0.000 0.930 52 V CB 2.497 34.254 31.823 -0.109 0.000 1.014 52 V HN 0.339 nan 8.190 nan 0.000 0.425 53 P HA -0.036 nan 4.420 nan 0.000 0.211 53 P C 0.413 177.890 177.300 0.296 0.000 1.181 53 P CA 1.626 64.807 63.100 0.136 0.000 0.929 53 P CB 0.170 31.940 31.700 0.118 0.000 0.789 54 G N -3.684 105.267 108.800 0.252 0.000 2.733 54 G HA2 0.478 4.438 3.960 0.001 0.000 0.288 54 G HA3 0.478 4.438 3.960 0.001 0.000 0.288 54 G C 0.593 175.550 174.900 0.095 0.000 1.373 54 G CA 0.016 45.248 45.100 0.221 0.000 0.895 54 G HN 0.145 nan 8.290 nan 0.000 0.479 55 A N -0.603 122.233 122.820 0.026 0.000 1.958 55 A HA -0.165 4.155 4.320 0.001 0.000 0.221 55 A C 1.954 179.587 177.584 0.083 0.000 1.178 55 A CA 2.188 54.254 52.037 0.047 0.000 0.642 55 A CB -0.764 18.247 19.000 0.019 0.000 0.816 55 A HN 0.817 nan 8.150 nan 0.000 0.453 56 Y N 0.443 120.708 120.300 -0.058 0.000 2.483 56 Y HA -0.084 4.467 4.550 0.001 0.000 0.291 56 Y C 1.721 177.609 175.900 -0.020 0.000 1.143 56 Y CA 1.805 59.881 58.100 -0.040 0.000 1.289 56 Y CB -0.048 38.382 38.460 -0.050 0.000 0.983 56 Y HN 0.402 nan 8.280 nan 0.000 0.556 57 E N -0.597 119.625 120.200 0.036 0.000 2.474 57 E HA 0.056 4.407 4.350 0.001 0.000 0.194 57 E C 1.993 178.563 176.600 -0.050 0.000 1.041 57 E CA 0.229 56.607 56.400 -0.037 0.000 0.874 57 E CB -0.121 29.567 29.700 -0.019 0.000 0.914 57 E HN 0.496 nan 8.360 nan 0.000 0.498 58 I N 1.133 121.686 120.570 -0.029 0.000 2.179 58 I HA -0.180 3.990 4.170 0.001 0.000 0.242 58 I C -0.812 175.292 176.117 -0.021 0.000 1.088 58 I CA 1.035 62.331 61.300 -0.007 0.000 1.357 58 I CB -0.987 37.012 38.000 -0.001 0.000 1.051 58 I HN 0.105 nan 8.210 nan 0.000 0.409 59 P HA -0.215 nan 4.420 nan 0.000 0.215 59 P C 1.802 179.064 177.300 -0.063 0.000 1.157 59 P CA 1.330 64.382 63.100 -0.079 0.000 0.874 59 P CB 0.021 31.645 31.700 -0.127 0.000 0.790 60 L N -1.696 119.489 121.223 -0.063 0.000 2.056 60 L HA -0.143 4.197 4.340 0.001 0.000 0.207 60 L C 2.311 179.193 176.870 0.020 0.000 1.078 60 L CA 2.025 56.846 54.840 -0.031 0.000 0.749 60 L CB -1.503 40.537 42.059 -0.032 0.000 0.901 60 L HN -0.035 nan 8.230 nan 0.000 0.433 61 H N -0.341 118.676 119.070 -0.089 0.000 2.319 61 H HA -0.081 4.475 4.556 0.001 0.000 0.299 61 H C 2.138 177.376 175.328 -0.151 0.000 1.092 61 H CA 1.697 57.682 56.048 -0.105 0.000 1.302 61 H CB -0.288 29.422 29.762 -0.088 0.000 1.373 61 H HN 0.464 nan 8.280 nan 0.000 0.497 62 A N 0.623 123.410 122.820 -0.055 0.000 1.883 62 A HA -0.227 4.093 4.320 0.001 0.000 0.217 62 A C 2.428 179.935 177.584 -0.128 0.000 1.186 62 A CA 1.945 53.903 52.037 -0.132 0.000 0.624 62 A CB -0.697 18.250 19.000 -0.089 0.000 0.822 62 A HN 0.506 nan 8.150 nan 0.000 0.444 63 R N -0.824 119.625 120.500 -0.085 0.000 2.127 63 R HA -0.121 4.219 4.340 0.001 0.000 0.238 63 R C 1.928 178.180 176.300 -0.080 0.000 1.134 63 R CA 2.120 58.178 56.100 -0.069 0.000 0.975 63 R CB -0.621 29.648 30.300 -0.052 0.000 0.865 63 R HN 0.473 nan 8.270 nan 0.000 0.447 64 T N 1.167 115.657 114.554 -0.108 0.000 2.770 64 T HA -0.029 4.321 4.350 0.001 0.000 0.263 64 T C 1.807 176.412 174.700 -0.157 0.000 1.039 64 T CA 1.175 63.204 62.100 -0.119 0.000 1.142 64 T CB -0.112 68.680 68.868 -0.128 0.000 0.868 64 T HN 0.142 nan 8.240 nan 0.000 0.435 65 L N 0.828 121.888 121.223 -0.271 0.000 2.017 65 L HA -0.113 4.228 4.340 0.001 0.000 0.208 65 L C 3.047 179.874 176.870 -0.072 0.000 1.073 65 L CA 1.283 55.953 54.840 -0.283 0.000 0.745 65 L CB -0.646 41.054 42.059 -0.599 0.000 0.894 65 L HN 0.260 nan 8.230 nan 0.000 0.432 66 A N -0.246 122.525 122.820 -0.083 0.000 1.908 66 A HA -0.244 4.076 4.320 0.001 0.000 0.218 66 A C 2.031 179.622 177.584 0.011 0.000 1.181 66 A CA 1.738 53.772 52.037 -0.006 0.000 0.627 66 A CB -0.495 18.487 19.000 -0.030 0.000 0.818 66 A HN 0.488 nan 8.150 nan 0.000 0.445 67 E N -0.503 119.688 120.200 -0.015 0.000 2.516 67 E HA -0.082 4.269 4.350 0.001 0.000 0.199 67 E C 1.651 178.251 176.600 -0.000 0.000 1.069 67 E CA 1.008 57.403 56.400 -0.009 0.000 0.876 67 E CB -0.233 29.455 29.700 -0.020 0.000 0.843 67 E HN 0.860 nan 8.360 nan 0.000 0.530 68 T N -3.251 111.311 114.554 0.014 0.000 3.100 68 T HA 0.140 4.490 4.350 0.001 0.000 0.253 68 T C 1.645 176.347 174.700 0.004 0.000 1.118 68 T CA 0.423 62.532 62.100 0.015 0.000 1.058 68 T CB 0.272 69.162 68.868 0.037 0.000 0.953 68 T HN 0.211 nan 8.240 nan 0.000 0.515 69 G N 2.051 110.858 108.800 0.012 0.000 2.186 69 G HA2 -0.345 3.616 3.960 0.001 0.000 0.266 69 G HA3 -0.345 3.616 3.960 0.001 0.000 0.266 69 G C 1.124 175.998 174.900 -0.045 0.000 0.982 69 G CA 0.560 45.658 45.100 -0.004 0.000 0.670 69 G HN 0.561 nan 8.290 nan 0.000 0.533 70 R N -1.406 119.041 120.500 -0.088 0.000 2.200 70 R HA 0.155 4.496 4.340 0.001 0.000 0.208 70 R C 0.262 176.258 176.300 -0.507 0.000 1.033 70 R CA 0.680 56.596 56.100 -0.307 0.000 1.000 70 R CB 0.222 30.253 30.300 -0.449 0.000 0.906 70 R HN 0.507 nan 8.270 nan 0.000 0.462 71 Y N -1.163 119.146 120.300 0.015 0.000 2.409 71 Y HA 0.331 4.881 4.550 0.001 0.000 0.339 71 Y C 1.467 177.389 175.900 0.037 0.000 1.033 71 Y CA -0.665 57.455 58.100 0.033 0.000 1.094 71 Y CB 1.696 40.163 38.460 0.013 0.000 1.210 71 Y HN -0.076 nan 8.280 nan 0.000 0.456 72 G N 0.954 109.883 108.800 0.215 0.000 2.551 72 G HA2 0.415 4.375 3.960 0.001 0.000 0.216 72 G HA3 0.415 4.375 3.960 0.001 0.000 0.216 72 G C 0.039 175.026 174.900 0.145 0.000 1.137 72 G CA 0.723 45.918 45.100 0.157 0.000 0.798 72 G HN 0.784 nan 8.290 nan 0.000 0.536 73 A N -1.461 121.462 122.820 0.172 0.000 2.597 73 A HA 0.601 4.922 4.320 0.001 0.000 0.292 73 A C -1.882 175.737 177.584 0.057 0.000 1.057 73 A CA -0.408 51.687 52.037 0.097 0.000 0.674 73 A CB 1.148 20.196 19.000 0.081 0.000 1.278 73 A HN 0.467 nan 8.150 nan 0.000 0.416 74 V N 1.171 121.074 119.914 -0.019 0.000 2.588 74 V HA 0.604 4.724 4.120 0.001 0.000 0.304 74 V C -0.909 175.119 176.094 -0.110 0.000 1.042 74 V CA -0.477 61.764 62.300 -0.098 0.000 0.877 74 V CB 1.464 33.204 31.823 -0.138 0.000 0.996 74 V HN 0.980 nan 8.190 nan 0.000 0.425 75 L N 4.679 125.805 121.223 -0.161 0.000 2.265 75 L HA 0.876 5.216 4.340 0.001 0.000 0.289 75 L C 0.439 177.192 176.870 -0.196 0.000 1.033 75 L CA 0.192 54.885 54.840 -0.245 0.000 0.814 75 L CB 1.065 42.808 42.059 -0.528 0.000 1.203 75 L HN 0.710 nan 8.230 nan 0.000 0.423 76 G N 2.600 111.311 108.800 -0.149 0.000 2.322 76 G HA2 0.518 4.478 3.960 0.001 0.000 0.309 76 G HA3 0.518 4.478 3.960 0.001 0.000 0.309 76 G C -0.815 174.030 174.900 -0.092 0.000 1.121 76 G CA -0.262 44.782 45.100 -0.093 0.000 0.886 76 G HN 0.668 nan 8.290 nan 0.000 0.447 77 T N -0.133 114.392 114.554 -0.047 0.000 2.916 77 T HA 0.764 5.115 4.350 0.001 0.000 0.298 77 T C -0.548 174.210 174.700 0.096 0.000 1.031 77 T CA 0.201 62.294 62.100 -0.011 0.000 0.993 77 T CB 1.292 70.130 68.868 -0.051 0.000 1.045 77 T HN 1.598 nan 8.240 nan 0.000 0.454 78 A N 3.626 126.551 122.820 0.174 0.000 2.597 78 A HA 0.655 4.976 4.320 0.001 0.000 0.292 78 A C -1.929 175.911 177.584 0.426 0.000 1.057 78 A CA -0.757 51.438 52.037 0.263 0.000 0.674 78 A CB 0.904 20.005 19.000 0.167 0.000 1.278 78 A HN 0.881 nan 8.150 nan 0.000 0.416 79 F N 2.290 122.369 119.950 0.216 0.000 2.311 79 F HA 0.514 5.041 4.527 0.000 0.000 0.371 79 F C -0.583 175.255 175.800 0.064 0.000 1.083 79 F CA -0.696 57.381 58.000 0.129 0.000 1.113 79 F CB 1.047 39.967 39.000 -0.134 0.000 1.349 79 F HN 0.316 nan 8.300 nan 0.000 0.470 80 V N 7.518 127.431 119.914 -0.002 0.000 2.258 80 V HA 0.135 4.256 4.120 0.001 0.000 0.258 80 V C 0.240 176.163 176.094 -0.285 0.000 1.121 80 V CA -0.453 61.772 62.300 -0.125 0.000 0.942 80 V CB 0.337 32.150 31.823 -0.018 0.000 1.170 80 V HN 0.553 nan 8.190 nan 0.000 0.487 81 V N 2.233 121.828 119.914 -0.531 0.000 3.262 81 V HA 0.583 4.703 4.120 0.001 0.000 0.313 81 V C 0.118 175.893 176.094 -0.532 0.000 1.070 81 V CA -0.945 60.984 62.300 -0.619 0.000 1.049 81 V CB 1.641 33.014 31.823 -0.749 0.000 1.157 81 V HN 0.668 nan 8.190 nan 0.000 0.454 82 N N 0.760 119.074 118.700 -0.644 0.000 2.462 82 N HA 0.477 5.217 4.740 0.001 0.000 0.242 82 N C 0.949 176.315 175.510 -0.240 0.000 1.010 82 N CA 0.413 53.104 53.050 -0.598 0.000 0.939 82 N CB 1.181 39.286 38.487 -0.637 0.000 1.127 82 N HN 1.004 nan 8.380 nan 0.000 0.509 83 G N 2.018 110.754 108.800 -0.107 0.000 2.625 83 G HA2 0.092 4.052 3.960 0.001 0.000 0.214 83 G HA3 0.092 4.052 3.960 0.001 0.000 0.214 83 G C 0.996 175.840 174.900 -0.094 0.000 1.132 83 G CA 0.223 45.306 45.100 -0.029 0.000 0.782 83 G HN 1.017 nan 8.290 nan 0.000 0.538 84 G N -0.626 108.103 108.800 -0.119 0.000 2.143 84 G HA2 -0.283 3.677 3.960 0.001 0.000 0.249 84 G HA3 -0.283 3.677 3.960 0.001 0.000 0.249 84 G C 0.891 175.715 174.900 -0.126 0.000 0.981 84 G CA 0.597 45.608 45.100 -0.149 0.000 0.665 84 G HN 0.485 nan 8.290 nan 0.000 0.528 85 I N -2.338 118.168 120.570 -0.106 0.000 3.878 85 I HA 0.305 4.476 4.170 0.001 0.000 0.273 85 I C 0.913 176.810 176.117 -0.366 0.000 1.165 85 I CA -0.044 61.102 61.300 -0.257 0.000 1.360 85 I CB 0.287 38.113 38.000 -0.290 0.000 1.539 85 I HN 0.081 nan 8.210 nan 0.000 0.447 86 Y N 0.952 121.259 120.300 0.012 0.000 2.631 86 Y HA 0.513 5.063 4.550 0.001 0.000 0.328 86 Y C 0.157 176.095 175.900 0.064 0.000 1.118 86 Y CA -0.980 57.141 58.100 0.036 0.000 1.206 86 Y CB 0.638 39.116 38.460 0.030 0.000 1.337 86 Y HN -0.208 nan 8.280 nan 0.000 0.515 87 R N 1.665 122.339 120.500 0.289 0.000 2.265 87 R HA 0.125 4.465 4.340 0.001 0.000 0.314 87 R C 0.442 176.865 176.300 0.205 0.000 1.053 87 R CA -0.413 55.827 56.100 0.232 0.000 0.931 87 R CB 0.482 30.933 30.300 0.252 0.000 1.024 87 R HN 0.837 nan 8.270 nan 0.000 0.457 88 H N 1.830 120.876 119.070 -0.039 0.000 2.562 88 H HA 0.067 4.623 4.556 0.000 0.000 0.267 88 H C 0.408 175.647 175.328 -0.148 0.000 0.959 88 H CA 0.371 56.366 56.048 -0.088 0.000 1.204 88 H CB 0.335 30.033 29.762 -0.107 0.000 1.430 88 H HN 0.516 nan 8.280 nan 0.000 0.545 89 E N 1.317 121.070 120.200 -0.746 0.000 2.070 89 E HA -0.138 4.212 4.350 0.001 0.000 0.197 89 E C 1.844 178.149 176.600 -0.491 0.000 1.004 89 E CA 1.879 57.834 56.400 -0.742 0.000 0.805 89 E CB -0.733 28.464 29.700 -0.837 0.000 0.744 89 E HN 0.481 nan 8.360 nan 0.000 0.451 90 F N -0.063 119.816 119.950 -0.118 0.000 2.202 90 F HA -0.198 4.330 4.527 0.001 0.000 0.301 90 F C 2.224 177.993 175.800 -0.052 0.000 1.082 90 F CA 0.574 58.532 58.000 -0.071 0.000 1.313 90 F CB -0.633 38.329 39.000 -0.063 0.000 1.024 90 F HN -0.086 nan 8.300 nan 0.000 0.495 91 V N -0.028 119.919 119.914 0.055 0.000 2.273 91 V HA -0.205 3.915 4.120 0.001 0.000 0.242 91 V C 2.620 178.740 176.094 0.044 0.000 1.035 91 V CA 1.591 63.913 62.300 0.035 0.000 1.013 91 V CB -1.135 30.647 31.823 -0.068 0.000 0.652 91 V HN 0.340 nan 8.190 nan 0.000 0.452 92 A N -0.341 122.459 122.820 -0.033 0.000 1.903 92 A HA -0.316 4.005 4.320 0.001 0.000 0.219 92 A C 2.582 180.154 177.584 -0.020 0.000 1.191 92 A CA 2.755 54.773 52.037 -0.032 0.000 0.638 92 A CB -1.000 17.950 19.000 -0.084 0.000 0.823 92 A HN 0.532 nan 8.150 nan 0.000 0.451 93 S N -0.491 115.183 115.700 -0.043 0.000 2.356 93 S HA 0.002 4.472 4.470 0.001 0.000 0.223 93 S C 2.097 176.715 174.600 0.030 0.000 1.032 93 S CA 1.548 59.737 58.200 -0.019 0.000 1.005 93 S CB -0.505 62.672 63.200 -0.039 0.000 0.867 93 S HN 0.945 nan 8.310 nan 0.000 0.449 94 A N 0.332 123.202 122.820 0.082 0.000 2.121 94 A HA 0.139 4.460 4.320 0.001 0.000 0.218 94 A C 2.147 179.765 177.584 0.057 0.000 1.154 94 A CA 1.266 53.365 52.037 0.103 0.000 0.679 94 A CB -0.480 18.652 19.000 0.220 0.000 0.795 94 A HN 0.477 nan 8.150 nan 0.000 0.458 95 V N -0.746 119.203 119.914 0.058 0.000 2.500 95 V HA -0.097 4.023 4.120 0.001 0.000 0.243 95 V C 2.197 178.288 176.094 -0.005 0.000 1.039 95 V CA 1.314 63.624 62.300 0.018 0.000 1.053 95 V CB -0.433 31.416 31.823 0.043 0.000 0.695 95 V HN 0.458 nan 8.190 nan 0.000 0.463 96 I N 0.642 121.211 120.570 -0.001 0.000 2.315 96 I HA -0.151 4.020 4.170 0.001 0.000 0.248 96 I C 1.981 178.090 176.117 -0.014 0.000 1.117 96 I CA 1.404 62.697 61.300 -0.011 0.000 1.404 96 I CB -0.577 37.416 38.000 -0.013 0.000 1.071 96 I HN 0.269 nan 8.210 nan 0.000 0.419 97 D N 0.142 120.538 120.400 -0.007 0.000 2.149 97 D HA -0.079 4.561 4.640 0.001 0.000 0.201 97 D C 2.343 178.633 176.300 -0.017 0.000 0.972 97 D CA 1.363 55.358 54.000 -0.007 0.000 0.835 97 D CB -0.598 40.204 40.800 0.004 0.000 0.966 97 D HN 0.345 nan 8.370 nan 0.000 0.476 98 G N 0.634 109.419 108.800 -0.025 0.000 2.433 98 G HA2 -0.252 3.709 3.960 0.001 0.000 0.216 98 G HA3 -0.252 3.709 3.960 0.001 0.000 0.216 98 G C 1.595 176.469 174.900 -0.043 0.000 1.186 98 G CA 0.547 45.620 45.100 -0.045 0.000 0.779 98 G HN 0.191 nan 8.290 nan 0.000 0.543 99 M N -0.482 119.094 119.600 -0.040 0.000 2.267 99 M HA -0.021 4.460 4.480 0.001 0.000 0.263 99 M C 2.489 178.769 176.300 -0.034 0.000 1.063 99 M CA 1.234 56.510 55.300 -0.040 0.000 1.090 99 M CB -0.202 32.374 32.600 -0.041 0.000 1.392 99 M HN 0.337 nan 8.290 nan 0.000 0.422 100 M N 0.597 120.181 119.600 -0.027 0.000 2.236 100 M HA -0.082 4.399 4.480 0.001 0.000 0.266 100 M C 1.705 177.993 176.300 -0.020 0.000 1.070 100 M CA 1.532 56.819 55.300 -0.021 0.000 1.137 100 M CB -0.652 31.938 32.600 -0.017 0.000 1.378 100 M HN 0.173 nan 8.290 nan 0.000 0.426 101 N N -0.060 118.627 118.700 -0.022 0.000 2.142 101 N HA -0.115 4.625 4.740 0.001 0.000 0.186 101 N C 1.503 176.998 175.510 -0.024 0.000 1.023 101 N CA 1.722 54.759 53.050 -0.021 0.000 0.852 101 N CB -0.078 38.394 38.487 -0.024 0.000 0.998 101 N HN 0.322 nan 8.380 nan 0.000 0.424 102 V N 2.312 122.207 119.914 -0.031 0.000 2.307 102 V HA -0.248 3.872 4.120 0.001 0.000 0.245 102 V C 2.741 178.819 176.094 -0.027 0.000 1.045 102 V CA 2.143 64.424 62.300 -0.033 0.000 1.024 102 V CB -0.724 31.073 31.823 -0.043 0.000 0.651 102 V HN 0.539 nan 8.190 nan 0.000 0.449 103 Q N -0.012 119.773 119.800 -0.025 0.000 2.084 103 Q HA -0.183 4.158 4.340 0.001 0.000 0.202 103 Q C 2.177 178.169 176.000 -0.013 0.000 0.978 103 Q CA 1.935 57.726 55.803 -0.019 0.000 0.844 103 Q CB -0.546 28.181 28.738 -0.019 0.000 0.898 103 Q HN 0.529 nan 8.270 nan 0.000 0.426 104 L N 1.747 122.962 121.223 -0.013 0.000 2.141 104 L HA -0.129 4.212 4.340 0.001 0.000 0.209 104 L C 2.839 179.704 176.870 -0.009 0.000 1.094 104 L CA 1.379 56.214 54.840 -0.009 0.000 0.763 104 L CB -0.451 41.603 42.059 -0.009 0.000 0.908 104 L HN 0.450 nan 8.230 nan 0.000 0.437 105 S N -1.543 114.150 115.700 -0.012 0.000 2.395 105 S HA -0.130 4.340 4.470 0.001 0.000 0.225 105 S C 2.001 176.595 174.600 -0.010 0.000 1.027 105 S CA 1.050 59.243 58.200 -0.011 0.000 0.965 105 S CB -0.574 62.617 63.200 -0.014 0.000 0.812 105 S HN 0.527 nan 8.310 nan 0.000 0.482 106 T N -2.531 112.016 114.554 -0.011 0.000 2.976 106 T HA 0.448 4.798 4.350 0.001 0.000 0.257 106 T C 1.784 176.482 174.700 -0.003 0.000 1.051 106 T CA 1.046 63.141 62.100 -0.008 0.000 1.141 106 T CB -0.601 68.260 68.868 -0.011 0.000 0.881 106 T HN 1.321 nan 8.240 nan 0.000 0.461 107 G N 0.577 109.375 108.800 -0.002 0.000 2.159 107 G HA2 -0.166 3.795 3.960 0.001 0.000 0.227 107 G HA3 -0.166 3.795 3.960 0.001 0.000 0.227 107 G C -0.032 174.872 174.900 0.007 0.000 0.986 107 G CA -0.121 44.980 45.100 0.002 0.000 0.651 107 G HN 0.789 nan 8.290 nan 0.000 0.523 108 V N 1.327 121.244 119.914 0.006 0.000 2.439 108 V HA 0.499 4.620 4.120 0.001 0.000 0.282 108 V C -1.637 174.462 176.094 0.008 0.000 1.039 108 V CA -1.892 60.417 62.300 0.015 0.000 0.913 108 V CB 1.588 33.424 31.823 0.021 0.000 0.983 108 V HN 0.071 nan 8.190 nan 0.000 0.460 109 P HA 0.123 nan 4.420 nan 0.000 0.266 109 P C -0.825 176.470 177.300 -0.009 0.000 1.195 109 P CA 0.202 63.305 63.100 0.005 0.000 0.768 109 P CB 0.486 32.195 31.700 0.016 0.000 0.838 110 V N 4.904 124.804 119.914 -0.024 0.000 2.445 110 V HA 0.190 4.311 4.120 0.001 0.000 0.283 110 V C -0.122 175.941 176.094 -0.051 0.000 1.014 110 V CA -0.574 61.700 62.300 -0.043 0.000 0.852 110 V CB 1.063 32.858 31.823 -0.046 0.000 1.021 110 V HN 0.318 nan 8.190 nan 0.000 0.435 111 L N 2.856 124.039 121.223 -0.066 0.000 2.418 111 L HA 0.555 4.895 4.340 0.001 0.000 0.265 111 L C 0.709 177.520 176.870 -0.098 0.000 1.143 111 L CA 0.533 55.326 54.840 -0.077 0.000 0.809 111 L CB 1.379 43.387 42.059 -0.086 0.000 1.124 111 L HN 0.620 nan 8.230 nan 0.000 0.456 112 S N 0.834 116.481 115.700 -0.088 0.000 2.437 112 S HA 0.748 5.218 4.470 0.001 0.000 0.305 112 S C 0.157 174.688 174.600 -0.115 0.000 1.109 112 S CA -0.144 58.004 58.200 -0.088 0.000 1.099 112 S CB 0.961 64.127 63.200 -0.058 0.000 1.004 112 S HN 0.715 nan 8.310 nan 0.000 0.475 113 A N 4.532 127.272 122.820 -0.132 0.000 2.594 113 A HA 0.445 4.765 4.320 0.001 0.000 0.292 113 A C -0.331 177.185 177.584 -0.113 0.000 1.026 113 A CA -0.222 51.706 52.037 -0.182 0.000 0.983 113 A CB 0.329 19.184 19.000 -0.242 0.000 1.233 113 A HN 0.653 nan 8.150 nan 0.000 0.519 114 V N 2.744 122.631 119.914 -0.044 0.000 2.258 114 V HA 0.231 4.351 4.120 0.001 0.000 0.258 114 V C -0.561 175.571 176.094 0.063 0.000 1.121 114 V CA -0.265 62.059 62.300 0.039 0.000 0.942 114 V CB 0.334 32.174 31.823 0.028 0.000 1.170 114 V HN 0.372 nan 8.190 nan 0.000 0.487 115 L N 3.676 124.976 121.223 0.130 0.000 2.334 115 L HA 0.566 4.907 4.340 0.001 0.000 0.277 115 L C 0.534 177.586 176.870 0.303 0.000 1.075 115 L CA 0.347 55.299 54.840 0.186 0.000 0.804 115 L CB 1.390 43.542 42.059 0.156 0.000 1.174 115 L HN 0.407 nan 8.230 nan 0.000 0.438 116 T N 4.218 118.886 114.554 0.190 0.000 2.864 116 T HA 0.477 4.827 4.350 0.001 0.000 0.299 116 T C -2.193 172.572 174.700 0.110 0.000 1.011 116 T CA -0.854 61.313 62.100 0.112 0.000 0.975 116 T CB 1.799 70.719 68.868 0.086 0.000 0.962 116 T HN 0.427 nan 8.240 nan 0.000 0.448 117 P HA 0.309 nan 4.420 nan 0.000 0.276 117 P C 0.543 177.894 177.300 0.084 0.000 1.252 117 P CA -0.414 62.790 63.100 0.174 0.000 0.802 117 P CB 1.135 32.915 31.700 0.133 0.000 1.035 118 H N 0.063 119.251 119.070 0.197 0.000 2.363 118 H HA 0.064 4.620 4.556 0.001 0.000 0.301 118 H C 0.158 175.550 175.328 0.106 0.000 1.074 118 H CA 1.251 57.379 56.048 0.133 0.000 1.354 118 H CB 0.090 29.922 29.762 0.117 0.000 1.397 118 H HN 0.512 nan 8.280 nan 0.000 0.516 119 N N -0.946 117.924 118.700 0.283 0.000 2.336 119 N HA 0.189 4.929 4.740 0.001 0.000 0.290 119 N C -1.906 173.730 175.510 0.211 0.000 1.058 119 N CA -0.544 52.621 53.050 0.193 0.000 0.865 119 N CB 2.389 40.972 38.487 0.161 0.000 1.581 119 N HN 0.025 nan 8.380 nan 0.000 0.480 120 Y N 0.978 121.181 120.300 -0.162 0.000 2.298 120 Y HA 0.304 4.854 4.550 0.000 0.000 0.322 120 Y C -0.760 175.003 175.900 -0.228 0.000 1.138 120 Y CA -0.418 57.481 58.100 -0.334 0.000 1.127 120 Y CB 0.666 38.886 38.460 -0.399 0.000 1.178 120 Y HN 0.795 nan 8.280 nan 0.000 0.428 121 H N 4.013 122.392 119.070 -1.151 0.000 2.592 121 H HA 0.162 4.718 4.556 0.001 0.000 0.279 121 H C -0.177 174.792 175.328 -0.598 0.000 1.089 121 H CA 0.290 55.927 56.048 -0.685 0.000 1.150 121 H CB 0.709 30.196 29.762 -0.458 0.000 1.575 121 H HN 0.763 nan 8.280 nan 0.000 0.547 122 D N 1.168 121.049 120.400 -0.864 0.000 3.077 122 D HA -0.144 4.497 4.640 0.001 0.000 0.212 122 D C 0.313 176.541 176.300 -0.121 0.000 1.125 122 D CA 1.113 54.853 54.000 -0.434 0.000 0.970 122 D CB -1.180 39.520 40.800 -0.166 0.000 1.110 122 D HN 0.475 nan 8.370 nan 0.000 0.419 123 S N -1.010 114.662 115.700 -0.047 0.000 2.585 123 S HA 0.593 5.063 4.470 0.001 0.000 0.273 123 S C 1.764 176.467 174.600 0.173 0.000 1.339 123 S CA 0.065 58.328 58.200 0.105 0.000 1.028 123 S CB 2.039 65.368 63.200 0.216 0.000 0.906 123 S HN 0.248 nan 8.310 nan 0.000 0.528 124 A N 1.863 124.760 122.820 0.128 0.000 1.892 124 A HA -0.147 4.173 4.320 0.001 0.000 0.218 124 A C 2.015 179.732 177.584 0.222 0.000 1.188 124 A CA 2.055 54.175 52.037 0.139 0.000 0.631 124 A CB -1.307 17.739 19.000 0.076 0.000 0.822 124 A HN 0.902 nan 8.150 nan 0.000 0.447 125 E N -0.495 119.814 120.200 0.181 0.000 2.070 125 E HA -0.204 4.147 4.350 0.001 0.000 0.197 125 E C 1.812 178.568 176.600 0.260 0.000 1.004 125 E CA 1.878 58.376 56.400 0.163 0.000 0.805 125 E CB -0.632 29.103 29.700 0.058 0.000 0.744 125 E HN 0.836 nan 8.360 nan 0.000 0.451 126 H N -0.986 118.263 119.070 0.298 0.000 2.353 126 H HA -0.092 4.465 4.556 0.001 0.000 0.300 126 H C 2.146 177.967 175.328 0.822 0.000 1.090 126 H CA 1.825 58.181 56.048 0.513 0.000 1.327 126 H CB 0.002 29.937 29.762 0.289 0.000 1.383 126 H HN 0.258 nan 8.280 nan 0.000 0.508 127 H N 0.703 120.188 119.070 0.692 0.000 2.299 127 H HA -0.086 4.471 4.556 0.001 0.000 0.302 127 H C 2.461 178.060 175.328 0.453 0.000 1.078 127 H CA 1.572 57.990 56.048 0.617 0.000 1.323 127 H CB 0.071 30.070 29.762 0.396 0.000 1.381 127 H HN 0.240 nan 8.280 nan 0.000 0.498 128 R N -0.436 120.340 120.500 0.460 0.000 2.096 128 R HA -0.192 4.149 4.340 0.001 0.000 0.240 128 R C 2.473 178.945 176.300 0.287 0.000 1.139 128 R CA 1.891 58.184 56.100 0.322 0.000 0.952 128 R CB -0.581 29.862 30.300 0.240 0.000 0.854 128 R HN 0.273 nan 8.270 nan 0.000 0.436 129 F N 0.365 120.414 119.950 0.165 0.000 2.065 129 F HA -0.230 4.297 4.527 0.001 0.000 0.298 129 F C 1.652 177.403 175.800 -0.081 0.000 1.112 129 F CA 1.791 59.787 58.000 -0.006 0.000 1.212 129 F CB -0.448 38.468 39.000 -0.141 0.000 0.975 129 F HN -0.021 nan 8.300 nan 0.000 0.476 130 F N -1.192 118.844 119.950 0.143 0.000 2.325 130 F HA -0.071 4.456 4.527 0.001 0.000 0.299 130 F C 2.127 177.768 175.800 -0.264 0.000 1.090 130 F CA 0.889 58.824 58.000 -0.109 0.000 1.392 130 F CB -0.992 37.853 39.000 -0.259 0.000 1.053 130 F HN 0.053 nan 8.300 nan 0.000 0.521 131 F N 1.441 121.283 119.950 -0.180 0.000 2.171 131 F HA -0.176 4.351 4.527 0.001 0.000 0.300 131 F C 2.104 177.831 175.800 -0.123 0.000 1.090 131 F CA 1.766 59.637 58.000 -0.215 0.000 1.293 131 F CB -0.389 38.527 39.000 -0.140 0.000 1.013 131 F HN -0.017 nan 8.300 nan 0.000 0.486 132 E N -1.408 118.752 120.200 -0.066 0.000 2.051 132 E HA -0.211 4.139 4.350 0.001 0.000 0.189 132 E C 2.197 178.660 176.600 -0.228 0.000 0.979 132 E CA 1.035 57.341 56.400 -0.157 0.000 0.803 132 E CB -0.570 29.062 29.700 -0.114 0.000 0.761 132 E HN 0.498 nan 8.360 nan 0.000 0.451 133 H N -0.512 118.295 119.070 -0.438 0.000 2.457 133 H HA -0.095 4.462 4.556 0.001 0.000 0.294 133 H C 1.564 176.809 175.328 -0.138 0.000 1.064 133 H CA 0.891 56.699 56.048 -0.401 0.000 1.330 133 H CB 0.119 29.448 29.762 -0.723 0.000 1.395 133 H HN 0.130 nan 8.280 nan 0.000 0.541 134 F N 0.651 120.408 119.950 -0.322 0.000 2.408 134 F HA -0.127 4.401 4.527 0.001 0.000 0.300 134 F C 2.537 178.158 175.800 -0.298 0.000 1.090 134 F CA 0.988 58.809 58.000 -0.297 0.000 1.427 134 F CB -0.395 38.432 39.000 -0.288 0.000 1.070 134 F HN 0.088 nan 8.300 nan 0.000 0.549 135 T N -0.819 113.634 114.554 -0.168 0.000 2.812 135 T HA -0.104 4.247 4.350 0.001 0.000 0.264 135 T C 2.345 176.919 174.700 -0.209 0.000 1.042 135 T CA 1.242 63.233 62.100 -0.181 0.000 1.140 135 T CB -0.377 68.376 68.868 -0.192 0.000 0.870 135 T HN -0.002 nan 8.240 nan 0.000 0.445 136 V N 1.975 121.703 119.914 -0.309 0.000 2.295 136 V HA -0.175 3.945 4.120 0.001 0.000 0.246 136 V C 2.579 178.481 176.094 -0.319 0.000 1.049 136 V CA 1.442 63.540 62.300 -0.336 0.000 1.024 136 V CB -0.426 31.083 31.823 -0.524 0.000 0.648 136 V HN 0.375 nan 8.190 nan 0.000 0.447 137 K N 0.752 120.902 120.400 -0.415 0.000 2.026 137 K HA -0.094 4.227 4.320 0.001 0.000 0.208 137 K C 2.308 178.773 176.600 -0.224 0.000 1.048 137 K CA 1.596 57.674 56.287 -0.348 0.000 0.929 137 K CB -1.352 30.845 32.500 -0.505 0.000 0.713 137 K HN 0.510 nan 8.250 nan 0.000 0.439 138 G N 2.371 111.057 108.800 -0.190 0.000 2.476 138 G HA2 -0.306 3.655 3.960 0.001 0.000 0.218 138 G HA3 -0.306 3.655 3.960 0.001 0.000 0.218 138 G C 1.572 176.495 174.900 0.038 0.000 1.164 138 G CA 1.091 46.164 45.100 -0.045 0.000 0.768 138 G HN 0.342 nan 8.290 nan 0.000 0.560 139 K N 0.335 120.710 120.400 -0.042 0.000 2.057 139 K HA -0.065 4.256 4.320 0.001 0.000 0.207 139 K C 2.445 179.026 176.600 -0.032 0.000 1.049 139 K CA 1.322 57.584 56.287 -0.042 0.000 0.931 139 K CB -0.170 32.285 32.500 -0.075 0.000 0.714 139 K HN 0.413 nan 8.250 nan 0.000 0.440 140 E N 0.576 120.740 120.200 -0.060 0.000 2.110 140 E HA -0.167 4.183 4.350 0.001 0.000 0.193 140 E C 2.025 178.616 176.600 -0.015 0.000 0.988 140 E CA 0.956 57.324 56.400 -0.053 0.000 0.804 140 E CB -0.088 29.560 29.700 -0.087 0.000 0.745 140 E HN 0.331 nan 8.360 nan 0.000 0.458 141 A N 1.361 124.191 122.820 0.017 0.000 1.969 141 A HA -0.053 4.267 4.320 0.001 0.000 0.218 141 A C 2.327 180.071 177.584 0.267 0.000 1.169 141 A CA 1.451 53.530 52.037 0.070 0.000 0.635 141 A CB -0.400 18.574 19.000 -0.044 0.000 0.810 141 A HN 0.285 nan 8.150 nan 0.000 0.445 142 A N 0.222 123.197 122.820 0.257 0.000 1.855 142 A HA -0.128 4.193 4.320 0.001 0.000 0.215 142 A C 2.221 179.769 177.584 -0.060 0.000 1.191 142 A CA 1.428 53.469 52.037 0.007 0.000 0.613 142 A CB -0.473 18.391 19.000 -0.226 0.000 0.829 142 A HN 0.537 nan 8.150 nan 0.000 0.442 143 R N -0.229 120.243 120.500 -0.046 0.000 2.083 143 R HA -0.128 4.213 4.340 0.001 0.000 0.237 143 R C 2.489 178.766 176.300 -0.039 0.000 1.137 143 R CA 1.376 57.444 56.100 -0.053 0.000 0.951 143 R CB -0.618 29.658 30.300 -0.039 0.000 0.851 143 R HN 0.506 nan 8.270 nan 0.000 0.434 144 A N 0.896 123.708 122.820 -0.015 0.000 1.865 144 A HA -0.276 4.045 4.320 0.001 0.000 0.217 144 A C 2.466 180.042 177.584 -0.013 0.000 1.191 144 A CA 1.773 53.803 52.037 -0.012 0.000 0.623 144 A CB -1.282 17.711 19.000 -0.012 0.000 0.826 144 A HN 0.608 nan 8.150 nan 0.000 0.444 145 C N -0.964 118.342 119.300 0.010 0.000 2.413 145 C HA -0.082 4.379 4.460 0.001 0.000 0.276 145 C C 2.688 177.615 174.990 -0.106 0.000 1.236 145 C CA 1.421 60.435 59.018 -0.006 0.000 1.735 145 C CB -1.473 26.330 27.740 0.104 0.000 2.031 145 C HN 0.414 nan 8.230 nan 0.000 0.474 146 V N 0.847 120.646 119.914 -0.192 0.000 2.295 146 V HA -0.212 3.909 4.120 0.001 0.000 0.246 146 V C 2.464 178.524 176.094 -0.056 0.000 1.049 146 V CA 2.587 64.746 62.300 -0.234 0.000 1.024 146 V CB -0.850 30.842 31.823 -0.219 0.000 0.648 146 V HN 0.611 nan 8.190 nan 0.000 0.447 147 E N -0.403 119.775 120.200 -0.037 0.000 2.051 147 E HA -0.235 4.116 4.350 0.001 0.000 0.192 147 E C 2.125 178.729 176.600 0.007 0.000 0.991 147 E CA 1.508 57.905 56.400 -0.004 0.000 0.799 147 E CB -0.289 29.405 29.700 -0.009 0.000 0.748 147 E HN 0.481 nan 8.360 nan 0.000 0.449 148 I N 1.221 121.792 120.570 0.001 0.000 2.151 148 I HA -0.284 3.887 4.170 0.001 0.000 0.243 148 I C 1.959 178.091 176.117 0.026 0.000 1.080 148 I CA 1.479 62.785 61.300 0.010 0.000 1.339 148 I CB -0.173 37.831 38.000 0.006 0.000 1.039 148 I HN 0.098 nan 8.210 nan 0.000 0.409 149 L N -0.030 121.216 121.223 0.039 0.000 2.083 149 L HA -0.199 4.142 4.340 0.001 0.000 0.209 149 L C 2.617 179.533 176.870 0.077 0.000 1.083 149 L CA 1.351 56.234 54.840 0.073 0.000 0.752 149 L CB -0.968 41.165 42.059 0.123 0.000 0.899 149 L HN 0.331 nan 8.230 nan 0.000 0.433 150 A N -0.022 122.842 122.820 0.074 0.000 1.930 150 A HA -0.124 4.197 4.320 0.001 0.000 0.217 150 A C 2.531 180.139 177.584 0.042 0.000 1.175 150 A CA 1.573 53.650 52.037 0.066 0.000 0.627 150 A CB -0.594 18.443 19.000 0.061 0.000 0.815 150 A HN 0.395 nan 8.150 nan 0.000 0.443 151 A N 0.289 123.128 122.820 0.032 0.000 1.933 151 A HA -0.158 4.163 4.320 0.001 0.000 0.218 151 A C 2.206 179.803 177.584 0.022 0.000 1.175 151 A CA 1.392 53.442 52.037 0.022 0.000 0.628 151 A CB -0.448 18.562 19.000 0.016 0.000 0.814 151 A HN 0.597 nan 8.150 nan 0.000 0.444 152 R N -0.240 120.276 120.500 0.026 0.000 2.115 152 R HA -0.089 4.252 4.340 0.001 0.000 0.230 152 R C 1.866 178.180 176.300 0.023 0.000 1.111 152 R CA 1.309 57.424 56.100 0.024 0.000 0.976 152 R CB -0.363 29.953 30.300 0.027 0.000 0.870 152 R HN 0.636 nan 8.270 nan 0.000 0.445 153 E N 1.372 121.589 120.200 0.028 0.000 2.118 153 E HA -0.164 4.186 4.350 0.001 0.000 0.195 153 E C 1.655 178.265 176.600 0.017 0.000 0.992 153 E CA 1.190 57.604 56.400 0.024 0.000 0.804 153 E CB 0.078 29.796 29.700 0.028 0.000 0.741 153 E HN 0.303 nan 8.360 nan 0.000 0.458 154 K N 0.305 120.715 120.400 0.017 0.000 2.362 154 K HA -0.021 4.299 4.320 0.001 0.000 0.200 154 K C 0.405 177.011 176.600 0.010 0.000 1.046 154 K CA 0.417 56.712 56.287 0.013 0.000 0.952 154 K CB 0.063 32.570 32.500 0.012 0.000 0.753 154 K HN 0.152 nan 8.250 nan 0.000 0.466 155 I N 2.089 122.666 120.570 0.011 0.000 2.363 155 I HA 0.014 4.185 4.170 0.001 0.000 0.292 155 I C 0.273 176.394 176.117 0.008 0.000 1.075 155 I CA -0.473 60.832 61.300 0.009 0.000 1.333 155 I CB 0.969 38.974 38.000 0.009 0.000 1.415 155 I HN 0.024 nan 8.210 nan 0.000 0.502 156 A N 6.750 129.574 122.820 0.006 0.000 3.030 156 A HA 0.480 4.801 4.320 0.001 0.000 0.273 156 A C 1.042 178.629 177.584 0.004 0.000 1.841 156 A CA -0.188 51.852 52.037 0.005 0.000 1.479 156 A CB -0.682 18.321 19.000 0.004 0.000 1.048 156 A HN 0.832 nan 8.150 nan 0.000 0.612 157 A N 0.000 122.823 122.820 0.005 0.000 2.254 157 A HA 0.000 4.320 4.320 0.001 0.000 0.244 157 A CA 0.000 52.040 52.037 0.005 0.000 0.836 157 A CB 0.000 19.003 19.000 0.006 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486