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 1mmf_1_E DATA FIRST_RESID 10 DATA SEQUENCE SFTLKTREGG VASADERADE VVIGVGPAFD KHQHHTLIDM PHGAILKELI DATA SEQUENCE AGVEEEGLHA RVVRILRTSD VSFMAWDAAN LSGSGIGIGI QSKGTTVIHQ DATA SEQUENCE RDLLPLSNLE LFSQAPLLTL ETYRQIGKNA ARYARKESPS PVPVVNDQMV DATA SEQUENCE RPKFMAKAAL FHIKETKHVV QDAEPVTLHI DLVR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.284 174.600 -0.527 0.000 1.055 10 S CA 0.000 58.002 58.200 -0.330 0.000 1.107 10 S CB 0.000 63.113 63.200 -0.144 0.000 0.593 11 F N 0.945 120.896 119.950 0.001 0.000 2.790 11 F HA 0.951 5.478 4.527 -0.000 0.000 0.386 11 F C 0.862 176.662 175.800 0.001 0.000 1.206 11 F CA -0.537 57.463 58.000 -0.000 0.000 1.109 11 F CB 1.550 40.550 39.000 -0.000 0.000 1.469 11 F HN 0.845 nan 8.300 nan 0.000 0.513 12 T N 0.319 115.017 114.554 0.240 0.000 3.003 12 T HA 0.454 4.804 4.350 -0.000 0.000 0.354 12 T C -1.866 172.890 174.700 0.093 0.000 1.651 12 T CA -0.682 61.491 62.100 0.121 0.000 1.103 12 T CB 0.647 69.557 68.868 0.070 0.000 1.450 12 T HN 0.346 nan 8.240 nan 0.000 0.484 13 L N 3.406 124.669 121.223 0.066 0.000 2.416 13 L HA 0.616 4.956 4.340 -0.000 0.000 0.272 13 L C 0.170 177.076 176.870 0.059 0.000 1.161 13 L CA 0.277 55.151 54.840 0.056 0.000 0.845 13 L CB 0.515 42.607 42.059 0.055 0.000 1.119 13 L HN 0.570 nan 8.230 nan 0.000 0.464 14 K N 1.507 121.940 120.400 0.054 0.000 2.604 14 K HA 0.329 4.649 4.320 -0.000 0.000 0.247 14 K C -0.639 175.996 176.600 0.058 0.000 0.956 14 K CA -0.247 56.072 56.287 0.054 0.000 0.896 14 K CB 1.013 33.538 32.500 0.041 0.000 1.131 14 K HN 0.553 nan 8.250 nan 0.000 0.440 15 T N 3.833 118.430 114.554 0.073 0.000 2.908 15 T HA 0.050 4.400 4.350 -0.000 0.000 0.301 15 T C -0.376 174.356 174.700 0.053 0.000 1.019 15 T CA 0.432 62.573 62.100 0.068 0.000 1.152 15 T CB 0.061 68.985 68.868 0.093 0.000 0.966 15 T HN 0.452 nan 8.240 nan 0.000 0.540 16 R N 2.984 123.521 120.500 0.062 0.000 2.388 16 R HA 0.235 4.575 4.340 -0.000 0.000 0.314 16 R C -0.332 176.008 176.300 0.067 0.000 0.959 16 R CA -0.591 55.553 56.100 0.074 0.000 0.851 16 R CB 0.869 31.232 30.300 0.106 0.000 1.168 16 R HN 0.677 nan 8.270 nan 0.000 0.472 17 E N 2.464 122.683 120.200 0.033 0.000 2.366 17 E HA 0.205 4.555 4.350 -0.000 0.000 0.266 17 E C -0.553 176.066 176.600 0.032 0.000 1.015 17 E CA 0.120 56.523 56.400 0.004 0.000 0.906 17 E CB 0.771 30.471 29.700 -0.001 0.000 0.979 17 E HN 0.806 nan 8.360 nan 0.000 0.443 18 G N 3.383 112.172 108.800 -0.018 0.000 3.982 18 G HA2 0.499 4.459 3.960 -0.000 0.000 0.274 18 G HA3 0.499 4.459 3.960 -0.000 0.000 0.274 18 G C -0.214 174.689 174.900 0.005 0.000 1.847 18 G CA -0.006 45.121 45.100 0.045 0.000 0.608 18 G HN 0.867 nan 8.290 nan 0.000 0.407 19 G N -0.249 108.550 108.800 -0.002 0.000 2.719 19 G HA2 0.164 4.124 3.960 -0.000 0.000 0.686 19 G HA3 0.164 4.124 3.960 -0.000 0.000 0.686 19 G C -0.048 174.836 174.900 -0.027 0.000 1.201 19 G CA -0.496 44.601 45.100 -0.005 0.000 0.768 19 G HN 1.305 nan 8.290 nan 0.000 0.629 20 V N 1.477 121.382 119.914 -0.015 0.000 2.644 20 V HA 0.339 4.459 4.120 -0.000 0.000 0.305 20 V C 1.456 177.532 176.094 -0.029 0.000 1.053 20 V CA 1.016 63.305 62.300 -0.019 0.000 1.186 20 V CB 0.706 32.523 31.823 -0.009 0.000 0.895 20 V HN 2.016 nan 8.190 nan 0.000 0.490 21 A N 5.006 127.805 122.820 -0.036 0.000 2.301 21 A HA 0.683 5.003 4.320 -0.000 0.000 0.298 21 A C 0.365 177.929 177.584 -0.033 0.000 1.185 21 A CA -0.168 51.843 52.037 -0.042 0.000 0.830 21 A CB 0.678 19.647 19.000 -0.052 0.000 1.112 21 A HN 1.090 nan 8.150 nan 0.000 0.508 22 S N 1.874 117.556 115.700 -0.031 0.000 2.537 22 S HA 0.753 5.223 4.470 -0.000 0.000 0.301 22 S C 0.233 174.812 174.600 -0.035 0.000 1.092 22 S CA -0.141 58.042 58.200 -0.028 0.000 1.048 22 S CB 1.469 64.657 63.200 -0.020 0.000 1.053 22 S HN 1.827 nan 8.310 nan 0.000 0.501 23 A N 1.710 124.506 122.820 -0.042 0.000 2.547 23 A HA 0.436 4.756 4.320 -0.000 0.000 0.233 23 A C 0.219 177.779 177.584 -0.040 0.000 1.067 23 A CA 0.252 52.258 52.037 -0.052 0.000 0.763 23 A CB -0.295 18.668 19.000 -0.062 0.000 1.007 23 A HN 0.968 nan 8.150 nan 0.000 0.506 24 D N -1.480 118.896 120.400 -0.040 0.000 2.714 24 D HA 0.556 5.196 4.640 -0.000 0.000 0.278 24 D C -0.500 175.781 176.300 -0.031 0.000 1.102 24 D CA -0.290 53.693 54.000 -0.028 0.000 1.108 24 D CB 1.493 42.281 40.800 -0.020 0.000 1.444 24 D HN 0.365 nan 8.370 nan 0.000 0.568 25 E N -0.316 119.871 120.200 -0.023 0.000 3.254 25 E HA 0.165 4.515 4.350 -0.000 0.000 0.184 25 E C -0.838 175.751 176.600 -0.018 0.000 0.967 25 E CA -0.159 56.227 56.400 -0.023 0.000 1.311 25 E CB 0.242 29.929 29.700 -0.021 0.000 1.071 25 E HN 0.189 nan 8.360 nan 0.000 0.456 26 R N 0.555 121.046 120.500 -0.014 0.000 2.429 26 R HA 0.300 4.640 4.340 -0.000 0.000 0.302 26 R C 1.075 177.363 176.300 -0.021 0.000 1.268 26 R CA 0.610 56.704 56.100 -0.011 0.000 1.090 26 R CB 0.072 30.375 30.300 0.004 0.000 1.102 26 R HN 0.251 nan 8.270 nan 0.000 0.522 27 A N 3.843 126.648 122.820 -0.026 0.000 1.923 27 A HA -0.250 4.070 4.320 -0.000 0.000 0.222 27 A C 1.072 178.632 177.584 -0.040 0.000 1.258 27 A CA 2.179 54.198 52.037 -0.030 0.000 0.670 27 A CB -0.425 18.558 19.000 -0.029 0.000 0.834 27 A HN 0.886 nan 8.150 nan 0.000 0.470 28 D N 0.082 120.442 120.400 -0.067 0.000 3.032 28 D HA 0.156 4.796 4.640 -0.000 0.000 0.241 28 D C 0.064 176.309 176.300 -0.091 0.000 1.196 28 D CA 0.347 54.283 54.000 -0.107 0.000 0.927 28 D CB -0.596 40.086 40.800 -0.197 0.000 1.129 28 D HN 0.795 nan 8.370 nan 0.000 0.458 29 E N -1.347 118.836 120.200 -0.028 0.000 2.367 29 E HA 0.562 4.912 4.350 -0.000 0.000 0.273 29 E C -1.718 174.891 176.600 0.014 0.000 0.903 29 E CA -1.167 55.241 56.400 0.014 0.000 0.764 29 E CB 2.127 31.843 29.700 0.028 0.000 1.252 29 E HN -0.089 nan 8.360 nan 0.000 0.446 30 V N 2.613 122.542 119.914 0.025 0.000 2.482 30 V HA 0.252 4.372 4.120 -0.000 0.000 0.295 30 V C -0.460 175.640 176.094 0.010 0.000 1.026 30 V CA -0.831 61.483 62.300 0.022 0.000 0.856 30 V CB 1.722 33.568 31.823 0.039 0.000 1.001 30 V HN 0.664 nan 8.190 nan 0.000 0.424 31 V N 6.537 126.447 119.914 -0.006 0.000 2.649 31 V HA 0.425 4.545 4.120 -0.000 0.000 0.292 31 V C 0.087 176.166 176.094 -0.025 0.000 1.055 31 V CA -0.200 62.086 62.300 -0.022 0.000 1.023 31 V CB 1.528 33.328 31.823 -0.038 0.000 0.992 31 V HN 0.802 nan 8.190 nan 0.000 0.480 32 I N 1.778 122.321 120.570 -0.045 0.000 2.466 32 I HA 0.767 4.937 4.170 -0.000 0.000 0.279 32 I C 0.286 176.341 176.117 -0.102 0.000 1.033 32 I CA -0.388 60.871 61.300 -0.069 0.000 1.123 32 I CB 1.314 39.260 38.000 -0.089 0.000 1.237 32 I HN 0.578 nan 8.210 nan 0.000 0.460 33 G N 6.420 115.172 108.800 -0.080 0.000 2.325 33 G HA2 0.535 4.495 3.960 -0.000 0.000 0.298 33 G HA3 0.535 4.495 3.960 -0.000 0.000 0.298 33 G C -0.097 174.721 174.900 -0.137 0.000 1.134 33 G CA -0.497 44.554 45.100 -0.081 0.000 0.876 33 G HN 0.768 nan 8.290 nan 0.000 0.452 34 V N 1.331 121.131 119.914 -0.191 0.000 2.834 34 V HA 0.919 5.039 4.120 -0.000 0.000 0.313 34 V C 0.965 177.028 176.094 -0.051 0.000 1.060 34 V CA -0.490 61.633 62.300 -0.295 0.000 0.989 34 V CB 1.146 32.627 31.823 -0.571 0.000 1.041 34 V HN 0.852 nan 8.190 nan 0.000 0.459 35 G N 1.431 110.262 108.800 0.051 0.000 2.664 35 G HA2 0.371 4.331 3.960 -0.000 0.000 0.242 35 G HA3 0.371 4.331 3.960 -0.000 0.000 0.242 35 G C -1.547 173.445 174.900 0.155 0.000 1.225 35 G CA -0.635 44.548 45.100 0.139 0.000 0.849 35 G HN 0.696 nan 8.290 nan 0.000 0.581 36 P HA -0.178 nan 4.420 nan 0.000 0.217 36 P C 1.520 178.929 177.300 0.183 0.000 1.151 36 P CA 2.472 65.662 63.100 0.151 0.000 0.849 36 P CB 0.253 32.048 31.700 0.158 0.000 0.787 37 A N -2.995 119.948 122.820 0.205 0.000 2.348 37 A HA 0.172 4.492 4.320 -0.000 0.000 0.224 37 A C 0.472 178.128 177.584 0.120 0.000 1.227 37 A CA -0.520 51.628 52.037 0.185 0.000 0.885 37 A CB -1.094 18.051 19.000 0.243 0.000 0.933 37 A HN 0.069 nan 8.150 nan 0.000 0.506 38 F N 1.756 121.715 119.950 0.014 0.000 2.602 38 F HA 0.221 4.748 4.527 -0.000 0.000 0.385 38 F C 0.873 176.683 175.800 0.017 0.000 1.063 38 F CA 0.760 58.736 58.000 -0.040 0.000 1.233 38 F CB 0.032 38.934 39.000 -0.163 0.000 1.067 38 F HN 0.427 nan 8.300 nan 0.000 0.564 39 D N 3.560 123.913 120.400 -0.078 0.000 2.686 39 D HA -0.293 4.347 4.640 -0.000 0.000 0.235 39 D C 0.273 176.505 176.300 -0.113 0.000 1.160 39 D CA 1.833 55.786 54.000 -0.079 0.000 0.645 39 D CB -0.420 40.457 40.800 0.128 0.000 1.039 39 D HN 0.884 nan 8.370 nan 0.000 0.423 40 K N -1.548 118.651 120.400 -0.335 0.000 3.152 40 K HA 0.032 4.352 4.320 -0.000 0.000 0.247 40 K C 1.083 177.395 176.600 -0.479 0.000 2.313 40 K CA -0.297 55.799 56.287 -0.318 0.000 1.484 40 K CB 0.032 32.340 32.500 -0.320 0.000 2.590 40 K HN 0.154 nan 8.250 nan 0.000 0.508 41 H N 0.654 119.546 119.070 -0.296 0.000 2.595 41 H HA 0.307 4.863 4.556 0.000 0.000 0.265 41 H C 0.105 175.285 175.328 -0.247 0.000 0.953 41 H CA 0.464 56.375 56.048 -0.229 0.000 1.197 41 H CB 0.926 30.482 29.762 -0.344 0.000 1.438 41 H HN 0.243 nan 8.280 nan 0.000 0.531 42 Q N -0.743 118.822 119.800 -0.390 0.000 2.451 42 Q HA 0.279 4.619 4.340 -0.000 0.000 0.281 42 Q C -0.353 175.056 176.000 -0.985 0.000 1.099 42 Q CA -0.498 55.046 55.803 -0.432 0.000 0.806 42 Q CB 2.189 30.814 28.738 -0.187 0.000 1.419 42 Q HN 0.321 nan 8.270 nan 0.000 0.427 43 H N -1.519 117.272 119.070 -0.465 0.000 3.794 43 H HA 0.241 4.797 4.556 -0.000 0.000 0.258 43 H C -0.691 173.924 175.328 -1.189 0.000 1.120 43 H CA 0.126 55.708 56.048 -0.777 0.000 1.166 43 H CB 0.850 30.439 29.762 -0.289 0.000 1.517 43 H HN 0.417 nan 8.280 nan 0.000 0.615 44 H N -0.634 118.046 119.070 -0.650 0.000 2.834 44 H HA 0.486 5.042 4.556 -0.000 0.000 0.369 44 H C 0.160 175.510 175.328 0.037 0.000 1.174 44 H CA -0.558 55.323 56.048 -0.278 0.000 1.165 44 H CB 1.420 31.152 29.762 -0.050 0.000 1.820 44 H HN 0.168 nan 8.280 nan 0.000 0.558 45 T N -1.533 113.221 114.554 0.334 0.000 2.884 45 T HA 0.241 4.591 4.350 -0.000 0.000 0.277 45 T C 1.534 176.447 174.700 0.356 0.000 0.976 45 T CA -0.872 61.480 62.100 0.421 0.000 0.956 45 T CB 0.495 69.526 68.868 0.271 0.000 1.113 45 T HN 0.470 nan 8.240 nan 0.000 0.554 46 L N 0.079 121.315 121.223 0.022 0.000 2.151 46 L HA -0.076 4.264 4.340 -0.000 0.000 0.215 46 L C 2.007 178.779 176.870 -0.163 0.000 1.084 46 L CA 1.589 56.188 54.840 -0.402 0.000 0.764 46 L CB -0.827 40.885 42.059 -0.579 0.000 0.891 46 L HN 0.711 nan 8.230 nan 0.000 0.435 47 I N -4.065 116.452 120.570 -0.089 0.000 3.805 47 I HA 0.209 4.379 4.170 -0.000 0.000 0.337 47 I C -0.642 175.536 176.117 0.101 0.000 1.539 47 I CA -0.472 60.823 61.300 -0.008 0.000 1.176 47 I CB -0.138 37.828 38.000 -0.058 0.000 1.248 47 I HN -0.002 nan 8.210 nan 0.000 0.437 48 D N 2.416 122.915 120.400 0.165 0.000 2.737 48 D HA -0.221 4.419 4.640 -0.000 0.000 0.238 48 D C -0.271 176.199 176.300 0.284 0.000 1.157 48 D CA 1.007 55.135 54.000 0.214 0.000 0.694 48 D CB -0.553 40.309 40.800 0.103 0.000 1.021 48 D HN 0.622 nan 8.370 nan 0.000 0.420 49 M N 1.089 120.835 119.600 0.244 0.000 2.243 49 M HA 0.306 4.786 4.480 -0.000 0.000 0.324 49 M C -2.461 173.826 176.300 -0.021 0.000 1.031 49 M CA -1.794 53.593 55.300 0.146 0.000 0.949 49 M CB 2.293 34.972 32.600 0.132 0.000 1.615 49 M HN -0.275 nan 8.290 nan 0.000 0.430 50 P HA 0.001 nan 4.420 nan 0.000 0.267 50 P C -0.367 176.815 177.300 -0.197 0.000 1.209 50 P CA 0.544 63.361 63.100 -0.473 0.000 0.763 50 P CB 0.182 31.699 31.700 -0.305 0.000 0.816 51 H N 2.282 121.122 119.070 -0.383 0.000 2.422 51 H HA -0.135 4.421 4.556 -0.000 0.000 0.298 51 H C 2.204 177.487 175.328 -0.074 0.000 1.098 51 H CA 1.006 56.830 56.048 -0.373 0.000 1.315 51 H CB -0.178 29.023 29.762 -0.935 0.000 1.382 51 H HN 0.593 nan 8.280 nan 0.000 0.523 52 G N 0.614 109.435 108.800 0.036 0.000 2.414 52 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.215 52 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.215 52 G C 1.943 176.864 174.900 0.035 0.000 1.188 52 G CA 0.704 45.838 45.100 0.057 0.000 0.783 52 G HN 0.457 nan 8.290 nan 0.000 0.537 53 A N 0.588 123.409 122.820 0.002 0.000 1.978 53 A HA 0.004 4.324 4.320 -0.000 0.000 0.220 53 A C 2.400 179.970 177.584 -0.023 0.000 1.170 53 A CA 1.414 53.452 52.037 0.002 0.000 0.636 53 A CB -0.330 18.670 19.000 0.001 0.000 0.810 53 A HN 0.420 nan 8.150 nan 0.000 0.448 54 I N -0.971 119.553 120.570 -0.075 0.000 2.193 54 I HA -0.184 3.986 4.170 -0.000 0.000 0.240 54 I C 2.385 178.409 176.117 -0.154 0.000 1.084 54 I CA 1.024 62.171 61.300 -0.254 0.000 1.365 54 I CB -0.351 37.383 38.000 -0.444 0.000 1.064 54 I HN 0.285 nan 8.210 nan 0.000 0.410 55 L N 0.922 122.131 121.223 -0.024 0.000 2.261 55 L HA -0.238 4.102 4.340 -0.000 0.000 0.216 55 L C 2.533 179.395 176.870 -0.012 0.000 1.114 55 L CA 1.415 56.246 54.840 -0.015 0.000 0.777 55 L CB -0.230 41.886 42.059 0.096 0.000 0.910 55 L HN 0.254 nan 8.230 nan 0.000 0.440 56 K N -0.727 119.674 120.400 0.002 0.000 2.137 56 K HA -0.121 4.199 4.320 -0.000 0.000 0.202 56 K C 1.910 178.518 176.600 0.013 0.000 1.052 56 K CA 0.696 56.992 56.287 0.014 0.000 0.961 56 K CB 0.224 32.741 32.500 0.028 0.000 0.741 56 K HN 0.207 nan 8.250 nan 0.000 0.452 57 E N 0.956 121.162 120.200 0.009 0.000 2.107 57 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 57 E C 2.084 178.706 176.600 0.036 0.000 0.982 57 E CA 0.731 57.152 56.400 0.034 0.000 0.809 57 E CB -0.022 29.720 29.700 0.069 0.000 0.756 57 E HN 0.339 nan 8.360 nan 0.000 0.459 58 L N 0.569 121.801 121.223 0.014 0.000 1.994 58 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 58 L C 2.597 179.474 176.870 0.011 0.000 1.071 58 L CA 1.087 55.937 54.840 0.016 0.000 0.745 58 L CB -0.521 41.524 42.059 -0.024 0.000 0.892 58 L HN 0.101 nan 8.230 nan 0.000 0.431 59 I N 0.030 120.600 120.570 0.000 0.000 2.163 59 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 59 I C 2.868 178.995 176.117 0.017 0.000 1.085 59 I CA 1.289 62.592 61.300 0.005 0.000 1.347 59 I CB -0.583 37.416 38.000 -0.002 0.000 1.044 59 I HN 0.223 nan 8.210 nan 0.000 0.408 60 A N 1.137 123.968 122.820 0.018 0.000 1.917 60 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 60 A C 2.450 180.049 177.584 0.024 0.000 1.182 60 A CA 2.129 54.179 52.037 0.022 0.000 0.633 60 A CB -1.539 17.476 19.000 0.025 0.000 0.819 60 A HN 0.493 nan 8.150 nan 0.000 0.448 61 G N -0.552 108.264 108.800 0.026 0.000 2.446 61 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.217 61 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.217 61 G C 1.531 176.445 174.900 0.024 0.000 1.168 61 G CA 1.411 46.525 45.100 0.024 0.000 0.771 61 G HN 0.352 nan 8.290 nan 0.000 0.551 62 V N 0.621 120.552 119.914 0.029 0.000 2.237 62 V HA -0.171 3.949 4.120 -0.000 0.000 0.245 62 V C 2.612 178.729 176.094 0.039 0.000 1.046 62 V CA 2.352 64.673 62.300 0.034 0.000 1.007 62 V CB -0.706 31.142 31.823 0.040 0.000 0.638 62 V HN 0.379 nan 8.190 nan 0.000 0.445 63 E N 0.308 120.535 120.200 0.046 0.000 2.065 63 E HA -0.278 4.072 4.350 -0.000 0.000 0.201 63 E C 2.175 178.799 176.600 0.040 0.000 1.016 63 E CA 1.955 58.389 56.400 0.057 0.000 0.818 63 E CB -0.292 29.433 29.700 0.042 0.000 0.749 63 E HN 0.669 nan 8.360 nan 0.000 0.453 64 E N -0.114 120.102 120.200 0.027 0.000 2.233 64 E HA -0.226 4.123 4.350 -0.000 0.000 0.199 64 E C 1.357 177.964 176.600 0.012 0.000 1.004 64 E CA 1.083 57.494 56.400 0.018 0.000 0.819 64 E CB -0.041 29.667 29.700 0.014 0.000 0.738 64 E HN 0.265 nan 8.360 nan 0.000 0.478 65 E N -1.110 119.096 120.200 0.011 0.000 2.474 65 E HA 0.068 4.418 4.350 -0.000 0.000 0.195 65 E C 1.319 177.918 176.600 -0.002 0.000 1.039 65 E CA 0.623 57.023 56.400 -0.000 0.000 0.881 65 E CB 1.074 30.770 29.700 -0.007 0.000 0.970 65 E HN 0.388 nan 8.360 nan 0.000 0.486 66 G N 0.623 109.430 108.800 0.011 0.000 2.254 66 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.225 66 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.225 66 G C 0.252 175.142 174.900 -0.016 0.000 1.003 66 G CA 0.120 45.222 45.100 0.004 0.000 0.622 66 G HN 0.176 nan 8.290 nan 0.000 0.507 67 L N 1.112 122.325 121.223 -0.016 0.000 2.475 67 L HA 0.555 4.895 4.340 -0.000 0.000 0.253 67 L C 0.902 177.825 176.870 0.089 0.000 1.198 67 L CA -0.275 54.534 54.840 -0.051 0.000 0.814 67 L CB 0.316 42.361 42.059 -0.022 0.000 1.134 67 L HN 0.325 nan 8.230 nan 0.000 0.478 68 H N -0.355 118.715 119.070 -0.001 0.000 2.457 68 H HA 0.651 5.206 4.556 -0.000 0.000 0.335 68 H C -0.586 174.738 175.328 -0.005 0.000 1.115 68 H CA -1.041 55.005 56.048 -0.003 0.000 1.219 68 H CB 1.464 31.223 29.762 -0.004 0.000 1.471 68 H HN 0.693 nan 8.280 nan 0.000 0.491 69 A N 3.573 126.461 122.820 0.112 0.000 2.274 69 A HA 0.394 4.714 4.320 -0.000 0.000 0.309 69 A C -0.037 177.559 177.584 0.021 0.000 1.226 69 A CA -0.597 51.469 52.037 0.047 0.000 0.853 69 A CB 0.394 19.408 19.000 0.024 0.000 1.146 69 A HN 0.828 nan 8.150 nan 0.000 0.518 70 R N 3.125 123.629 120.500 0.006 0.000 2.320 70 R HA 0.516 4.855 4.340 -0.000 0.000 0.319 70 R C -1.450 174.826 176.300 -0.040 0.000 0.969 70 R CA -0.318 55.773 56.100 -0.014 0.000 0.857 70 R CB 0.897 31.192 30.300 -0.008 0.000 1.160 70 R HN 0.485 nan 8.270 nan 0.000 0.491 71 V N 5.064 124.947 119.914 -0.053 0.000 2.583 71 V HA 0.340 4.460 4.120 -0.000 0.000 0.287 71 V C 0.208 176.250 176.094 -0.087 0.000 1.051 71 V CA -0.299 61.956 62.300 -0.076 0.000 1.010 71 V CB 1.293 33.072 31.823 -0.074 0.000 0.988 71 V HN 0.517 nan 8.190 nan 0.000 0.478 72 V N 4.154 124.015 119.914 -0.088 0.000 3.167 72 V HA 0.666 4.786 4.120 -0.000 0.000 0.310 72 V C -0.478 175.574 176.094 -0.070 0.000 1.207 72 V CA -1.168 61.085 62.300 -0.078 0.000 1.059 72 V CB 2.610 34.395 31.823 -0.063 0.000 1.079 72 V HN 0.920 nan 8.190 nan 0.000 0.446 73 R N 1.191 121.664 120.500 -0.045 0.000 2.473 73 R HA 0.609 4.949 4.340 -0.000 0.000 0.303 73 R C -1.746 174.557 176.300 0.005 0.000 1.002 73 R CA -0.450 55.638 56.100 -0.019 0.000 0.884 73 R CB 0.993 31.293 30.300 0.001 0.000 1.173 73 R HN 0.525 nan 8.270 nan 0.000 0.464 74 I N 6.100 126.681 120.570 0.019 0.000 2.452 74 I HA 0.084 4.254 4.170 -0.000 0.000 0.287 74 I C 0.630 176.783 176.117 0.059 0.000 1.079 74 I CA 0.136 61.462 61.300 0.044 0.000 1.387 74 I CB 1.239 39.280 38.000 0.068 0.000 1.404 74 I HN 0.779 nan 8.210 nan 0.000 0.522 75 L N 5.198 126.453 121.223 0.052 0.000 2.609 75 L HA 0.264 4.604 4.340 -0.000 0.000 0.230 75 L C 2.163 179.062 176.870 0.049 0.000 1.087 75 L CA 0.003 54.877 54.840 0.057 0.000 0.874 75 L CB -0.235 41.853 42.059 0.049 0.000 1.114 75 L HN 0.598 nan 8.230 nan 0.000 0.488 76 R N -0.145 120.382 120.500 0.046 0.000 2.148 76 R HA -0.045 4.295 4.340 -0.000 0.000 0.227 76 R C 0.528 176.842 176.300 0.025 0.000 1.103 76 R CA 1.165 57.284 56.100 0.031 0.000 0.983 76 R CB 0.314 30.636 30.300 0.036 0.000 0.874 76 R HN 0.151 nan 8.270 nan 0.000 0.451 77 T N -2.137 112.451 114.554 0.057 0.000 2.821 77 T HA 0.190 4.540 4.350 -0.000 0.000 0.306 77 T C -0.491 174.276 174.700 0.111 0.000 1.313 77 T CA -0.355 61.784 62.100 0.065 0.000 1.012 77 T CB 1.791 70.698 68.868 0.064 0.000 1.298 77 T HN 0.123 nan 8.240 nan 0.000 0.502 78 S N 0.823 116.604 115.700 0.134 0.000 2.663 78 S HA 0.299 4.769 4.470 -0.000 0.000 0.243 78 S C -0.132 174.665 174.600 0.328 0.000 1.009 78 S CA -0.496 57.816 58.200 0.186 0.000 0.988 78 S CB 0.109 63.344 63.200 0.060 0.000 0.896 78 S HN 0.662 nan 8.310 nan 0.000 0.502 79 D N 1.661 122.237 120.400 0.293 0.000 2.317 79 D HA 0.162 4.802 4.640 -0.000 0.000 0.234 79 D C 1.089 177.546 176.300 0.261 0.000 1.112 79 D CA -0.172 54.010 54.000 0.302 0.000 0.840 79 D CB 2.052 43.096 40.800 0.407 0.000 1.078 79 D HN 0.040 nan 8.370 nan 0.000 0.486 80 V N 3.961 123.988 119.914 0.188 0.000 2.720 80 V HA -0.195 3.925 4.120 -0.000 0.000 0.256 80 V C 1.969 178.150 176.094 0.145 0.000 1.082 80 V CA 1.917 64.310 62.300 0.156 0.000 1.101 80 V CB -0.024 31.873 31.823 0.123 0.000 0.693 80 V HN 0.532 nan 8.190 nan 0.000 0.479 81 S N -0.276 115.485 115.700 0.100 0.000 2.338 81 S HA -0.110 4.360 4.470 -0.000 0.000 0.218 81 S C 1.571 176.213 174.600 0.070 0.000 1.032 81 S CA 2.014 60.221 58.200 0.010 0.000 0.999 81 S CB -0.426 62.657 63.200 -0.195 0.000 0.905 81 S HN 0.700 nan 8.310 nan 0.000 0.439 82 F N 1.326 121.374 119.950 0.165 0.000 2.216 82 F HA -0.031 4.496 4.527 -0.000 0.000 0.300 82 F C 2.343 178.291 175.800 0.247 0.000 1.085 82 F CA 0.855 58.978 58.000 0.206 0.000 1.326 82 F CB -0.433 38.640 39.000 0.122 0.000 1.027 82 F HN 0.164 nan 8.300 nan 0.000 0.497 83 M N -0.219 119.585 119.600 0.339 0.000 2.065 83 M HA -0.230 4.250 4.480 -0.000 0.000 0.259 83 M C 2.567 178.983 176.300 0.193 0.000 1.069 83 M CA 1.994 57.429 55.300 0.226 0.000 1.110 83 M CB -0.669 32.032 32.600 0.169 0.000 1.328 83 M HN 0.171 nan 8.290 nan 0.000 0.405 84 A N -1.091 121.856 122.820 0.213 0.000 1.972 84 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 84 A C 1.827 179.541 177.584 0.216 0.000 1.169 84 A CA 1.281 53.444 52.037 0.209 0.000 0.635 84 A CB -1.122 18.025 19.000 0.246 0.000 0.810 84 A HN 0.762 nan 8.150 nan 0.000 0.446 85 W N 1.207 122.523 121.300 0.027 0.000 2.381 85 W HA -0.090 4.571 4.660 0.001 0.000 0.301 85 W C 1.211 177.670 176.519 -0.100 0.000 1.205 85 W CA 1.657 58.862 57.345 -0.233 0.000 1.285 85 W CB -0.065 29.239 29.460 -0.260 0.000 1.133 85 W HN 0.378 nan 8.180 nan 0.000 0.521 86 D N -0.143 120.311 120.400 0.090 0.000 2.144 86 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 86 D C 2.269 178.499 176.300 -0.116 0.000 0.984 86 D CA 1.904 55.878 54.000 -0.043 0.000 0.834 86 D CB -0.926 39.928 40.800 0.089 0.000 0.955 86 D HN 0.192 nan 8.370 nan 0.000 0.465 87 A N 0.865 123.651 122.820 -0.056 0.000 1.898 87 A HA -0.005 4.315 4.320 -0.000 0.000 0.216 87 A C 2.280 179.798 177.584 -0.111 0.000 1.181 87 A CA 2.019 54.019 52.037 -0.062 0.000 0.620 87 A CB -0.647 18.342 19.000 -0.018 0.000 0.819 87 A HN 0.232 nan 8.150 nan 0.000 0.442 88 A N 0.143 122.866 122.820 -0.161 0.000 1.930 88 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 88 A C 1.603 179.016 177.584 -0.285 0.000 1.175 88 A CA 1.422 53.338 52.037 -0.201 0.000 0.627 88 A CB -0.678 18.187 19.000 -0.225 0.000 0.815 88 A HN 0.670 nan 8.150 nan 0.000 0.443 89 N N -1.034 117.403 118.700 -0.437 0.000 2.421 89 N HA 0.220 4.960 4.740 -0.000 0.000 0.201 89 N C 0.588 175.944 175.510 -0.258 0.000 1.198 89 N CA -0.061 52.730 53.050 -0.432 0.000 0.838 89 N CB 0.312 38.378 38.487 -0.702 0.000 1.011 89 N HN 0.343 nan 8.380 nan 0.000 0.463 90 L N -1.255 119.856 121.223 -0.187 0.000 3.076 90 L HA 0.264 4.604 4.340 -0.000 0.000 0.271 90 L C 0.271 177.088 176.870 -0.089 0.000 1.152 90 L CA 0.284 55.052 54.840 -0.120 0.000 0.996 90 L CB 0.555 42.554 42.059 -0.101 0.000 1.453 90 L HN -0.164 nan 8.230 nan 0.000 0.571 91 S N -0.472 115.172 115.700 -0.093 0.000 2.474 91 S HA 0.369 4.839 4.470 -0.000 0.000 0.276 91 S C 1.526 176.092 174.600 -0.056 0.000 1.227 91 S CA 0.100 58.264 58.200 -0.061 0.000 1.050 91 S CB 1.115 64.285 63.200 -0.050 0.000 0.939 91 S HN 0.400 nan 8.310 nan 0.000 0.490 92 G N 2.864 111.641 108.800 -0.039 0.000 2.586 92 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.215 92 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.215 92 G C 1.211 176.093 174.900 -0.030 0.000 1.128 92 G CA 0.728 45.807 45.100 -0.034 0.000 0.774 92 G HN 0.959 nan 8.290 nan 0.000 0.543 93 S N -1.501 114.183 115.700 -0.025 0.000 2.539 93 S HA 0.396 4.866 4.470 -0.000 0.000 0.221 93 S C 1.865 176.456 174.600 -0.016 0.000 0.987 93 S CA 0.891 59.083 58.200 -0.014 0.000 0.929 93 S CB 0.215 63.414 63.200 -0.001 0.000 0.832 93 S HN 1.330 nan 8.310 nan 0.000 0.492 94 G N 1.406 110.182 108.800 -0.040 0.000 2.228 94 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.270 94 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.270 94 G C 0.020 174.890 174.900 -0.049 0.000 0.976 94 G CA 0.607 45.671 45.100 -0.059 0.000 0.636 94 G HN 0.545 nan 8.290 nan 0.000 0.542 95 I N 1.352 121.912 120.570 -0.015 0.000 2.377 95 I HA 0.677 4.847 4.170 -0.000 0.000 0.293 95 I C 0.863 176.986 176.117 0.009 0.000 0.987 95 I CA -0.022 61.284 61.300 0.010 0.000 1.185 95 I CB 0.878 38.919 38.000 0.068 0.000 1.341 95 I HN 0.212 nan 8.210 nan 0.000 0.455 96 G N 6.263 115.074 108.800 0.018 0.000 2.798 96 G HA2 0.846 4.806 3.960 -0.000 0.000 0.286 96 G HA3 0.846 4.806 3.960 -0.000 0.000 0.286 96 G C -1.309 173.627 174.900 0.060 0.000 1.389 96 G CA -0.500 44.613 45.100 0.020 0.000 0.894 96 G HN 0.396 nan 8.290 nan 0.000 0.488 97 I N -0.089 120.508 120.570 0.045 0.000 2.619 97 I HA 0.561 4.731 4.170 -0.000 0.000 0.292 97 I C 0.095 176.234 176.117 0.036 0.000 1.100 97 I CA -0.830 60.505 61.300 0.058 0.000 1.043 97 I CB 2.653 40.678 38.000 0.041 0.000 1.239 97 I HN 0.683 nan 8.210 nan 0.000 0.420 98 G N 5.999 114.839 108.800 0.067 0.000 2.513 98 G HA2 0.801 4.761 3.960 -0.000 0.000 0.317 98 G HA3 0.801 4.761 3.960 -0.000 0.000 0.317 98 G C -1.554 173.370 174.900 0.040 0.000 1.277 98 G CA -0.497 44.634 45.100 0.051 0.000 0.955 98 G HN 0.561 nan 8.290 nan 0.000 0.484 99 I N 0.802 121.358 120.570 -0.024 0.000 2.607 99 I HA 0.332 4.502 4.170 -0.000 0.000 0.290 99 I C -0.324 175.817 176.117 0.041 0.000 1.129 99 I CA -0.772 60.526 61.300 -0.004 0.000 1.042 99 I CB 2.081 40.015 38.000 -0.110 0.000 1.242 99 I HN 0.523 nan 8.210 nan 0.000 0.421 100 Q N 3.793 123.687 119.800 0.156 0.000 2.318 100 Q HA 0.302 4.642 4.340 -0.000 0.000 0.222 100 Q C 0.956 177.140 176.000 0.307 0.000 1.003 100 Q CA -0.461 55.480 55.803 0.230 0.000 0.936 100 Q CB 1.072 29.956 28.738 0.244 0.000 1.204 100 Q HN 0.751 nan 8.270 nan 0.000 0.524 101 S N 0.632 116.515 115.700 0.305 0.000 2.402 101 S HA -0.161 4.309 4.470 -0.000 0.000 0.229 101 S C 1.501 176.328 174.600 0.378 0.000 1.021 101 S CA 1.404 59.730 58.200 0.209 0.000 0.974 101 S CB -0.228 63.125 63.200 0.255 0.000 0.800 101 S HN 0.603 nan 8.310 nan 0.000 0.484 102 K N 1.192 121.844 120.400 0.420 0.000 2.439 102 K HA 0.257 4.577 4.320 -0.000 0.000 0.197 102 K C 1.452 178.203 176.600 0.252 0.000 1.041 102 K CA 0.967 57.510 56.287 0.427 0.000 0.970 102 K CB -0.244 32.457 32.500 0.336 0.000 0.773 102 K HN 0.432 nan 8.250 nan 0.000 0.479 103 G N 0.486 109.441 108.800 0.257 0.000 2.352 103 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.204 103 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.204 103 G C 0.130 175.177 174.900 0.246 0.000 1.004 103 G CA -0.073 45.185 45.100 0.263 0.000 0.648 103 G HN 0.303 nan 8.290 nan 0.000 0.491 104 T N 2.780 117.443 114.554 0.183 0.000 2.866 104 T HA 0.442 4.792 4.350 -0.000 0.000 0.293 104 T C 0.238 175.049 174.700 0.185 0.000 1.005 104 T CA 1.385 63.580 62.100 0.160 0.000 1.162 104 T CB 1.003 69.941 68.868 0.117 0.000 0.968 104 T HN 0.402 nan 8.240 nan 0.000 0.530 105 T N 2.793 117.480 114.554 0.222 0.000 2.907 105 T HA 0.672 5.022 4.350 -0.000 0.000 0.292 105 T C -0.557 174.335 174.700 0.320 0.000 1.043 105 T CA -0.646 61.597 62.100 0.238 0.000 1.003 105 T CB 1.761 70.742 68.868 0.189 0.000 1.084 105 T HN 0.405 nan 8.240 nan 0.000 0.483 106 V N 2.257 122.314 119.914 0.238 0.000 3.012 106 V HA 0.549 4.668 4.120 -0.000 0.000 0.307 106 V C -1.060 175.134 176.094 0.166 0.000 1.166 106 V CA -0.867 61.541 62.300 0.178 0.000 0.974 106 V CB 2.278 34.139 31.823 0.063 0.000 1.040 106 V HN 0.796 nan 8.190 nan 0.000 0.428 107 I N 2.915 123.560 120.570 0.125 0.000 2.382 107 I HA 0.504 4.674 4.170 -0.000 0.000 0.286 107 I C -0.377 175.742 176.117 0.003 0.000 1.002 107 I CA -0.227 61.132 61.300 0.099 0.000 1.135 107 I CB 1.317 39.402 38.000 0.141 0.000 1.288 107 I HN 0.716 nan 8.210 nan 0.000 0.448 108 H N 4.540 123.599 119.070 -0.018 0.000 2.771 108 H HA 0.517 5.073 4.556 -0.000 0.000 0.344 108 H C -0.941 174.346 175.328 -0.067 0.000 1.260 108 H CA -0.685 55.346 56.048 -0.028 0.000 1.276 108 H CB 1.989 31.783 29.762 0.054 0.000 1.881 108 H HN 0.391 nan 8.280 nan 0.000 0.615 109 Q N 0.844 120.805 119.800 0.268 0.000 2.389 109 Q HA 0.140 4.480 4.340 -0.000 0.000 0.277 109 Q C 0.251 176.224 176.000 -0.046 0.000 1.082 109 Q CA -0.820 55.011 55.803 0.046 0.000 0.810 109 Q CB 2.067 30.818 28.738 0.021 0.000 1.374 109 Q HN 0.949 nan 8.270 nan 0.000 0.422 110 R N 1.139 121.561 120.500 -0.131 0.000 2.189 110 R HA -0.011 4.329 4.340 -0.000 0.000 0.223 110 R C 0.001 176.265 176.300 -0.060 0.000 1.092 110 R CA 1.399 57.351 56.100 -0.245 0.000 0.989 110 R CB 0.289 30.436 30.300 -0.254 0.000 0.876 110 R HN 0.348 nan 8.270 nan 0.000 0.457 111 D N 0.609 121.025 120.400 0.026 0.000 2.369 111 D HA 0.206 4.846 4.640 -0.000 0.000 0.211 111 D C 0.426 176.803 176.300 0.128 0.000 1.077 111 D CA -0.037 54.011 54.000 0.081 0.000 0.842 111 D CB 0.329 41.153 40.800 0.039 0.000 0.947 111 D HN 0.148 nan 8.370 nan 0.000 0.509 112 L N 0.636 121.958 121.223 0.165 0.000 2.476 112 L HA 0.207 4.547 4.340 -0.000 0.000 0.255 112 L C 0.729 177.726 176.870 0.212 0.000 1.218 112 L CA -0.484 54.469 54.840 0.188 0.000 0.819 112 L CB 0.682 42.908 42.059 0.278 0.000 1.119 112 L HN -0.238 nan 8.230 nan 0.000 0.485 113 L N 1.543 122.821 121.223 0.092 0.000 2.418 113 L HA 0.158 4.498 4.340 -0.000 0.000 0.265 113 L C -1.420 175.321 176.870 -0.215 0.000 1.143 113 L CA -1.383 53.410 54.840 -0.077 0.000 0.809 113 L CB 0.541 42.547 42.059 -0.088 0.000 1.124 113 L HN 0.389 nan 8.230 nan 0.000 0.456 114 P HA -0.218 nan 4.420 nan 0.000 0.216 114 P C 1.095 178.120 177.300 -0.458 0.000 1.167 114 P CA 1.244 63.778 63.100 -0.945 0.000 0.914 114 P CB 0.127 31.068 31.700 -1.265 0.000 0.793 115 L N -1.726 119.255 121.223 -0.403 0.000 2.675 115 L HA 0.132 4.472 4.340 -0.000 0.000 0.239 115 L C 1.181 177.941 176.870 -0.185 0.000 1.151 115 L CA 0.759 55.434 54.840 -0.273 0.000 0.905 115 L CB -1.609 40.326 42.059 -0.206 0.000 1.057 115 L HN -0.047 nan 8.230 nan 0.000 0.435 116 S N -0.169 115.444 115.700 -0.144 0.000 2.786 116 S HA 0.772 5.242 4.470 -0.000 0.000 0.307 116 S C -0.267 174.132 174.600 -0.336 0.000 1.121 116 S CA -0.590 57.522 58.200 -0.147 0.000 0.975 116 S CB 1.315 64.480 63.200 -0.059 0.000 1.220 116 S HN 0.504 nan 8.310 nan 0.000 0.550 117 N N -0.285 118.216 118.700 -0.331 0.000 3.395 117 N HA 0.151 4.891 4.740 -0.000 0.000 0.293 117 N C -0.721 174.628 175.510 -0.269 0.000 1.489 117 N CA -0.608 52.133 53.050 -0.516 0.000 0.871 117 N CB 0.345 38.506 38.487 -0.543 0.000 1.649 117 N HN 0.427 nan 8.380 nan 0.000 0.501 118 L N -0.115 120.944 121.223 -0.274 0.000 2.362 118 L HA 0.418 4.758 4.340 -0.000 0.000 0.204 118 L C 0.106 176.856 176.870 -0.200 0.000 1.060 118 L CA 1.550 56.225 54.840 -0.275 0.000 0.827 118 L CB -0.395 41.352 42.059 -0.521 0.000 1.027 118 L HN 0.620 nan 8.230 nan 0.000 0.474 119 E N -0.842 119.246 120.200 -0.187 0.000 2.366 119 E HA 0.513 4.863 4.350 -0.000 0.000 0.278 119 E C -1.878 174.530 176.600 -0.321 0.000 0.923 119 E CA -0.678 55.594 56.400 -0.214 0.000 0.761 119 E CB 2.935 32.612 29.700 -0.039 0.000 1.231 119 E HN -0.164 nan 8.360 nan 0.000 0.443 120 L N 1.469 122.328 121.223 -0.606 0.000 2.409 120 L HA 0.576 4.916 4.340 -0.000 0.000 0.262 120 L C -1.939 174.387 176.870 -0.907 0.000 0.992 120 L CA -0.378 54.150 54.840 -0.520 0.000 0.817 120 L CB 1.423 43.308 42.059 -0.290 0.000 1.350 120 L HN 0.534 nan 8.230 nan 0.000 0.411 121 F N 2.665 122.589 119.950 -0.042 0.000 2.531 121 F HA 0.263 4.790 4.527 -0.000 0.000 0.333 121 F C 1.168 176.946 175.800 -0.037 0.000 1.292 121 F CA -0.216 57.755 58.000 -0.049 0.000 1.184 121 F CB 1.035 39.992 39.000 -0.071 0.000 1.426 121 F HN 0.553 nan 8.300 nan 0.000 0.559 122 S N -0.468 115.237 115.700 0.008 0.000 2.603 122 S HA -0.013 4.457 4.470 -0.000 0.000 0.229 122 S C 0.523 175.133 174.600 0.016 0.000 0.972 122 S CA 0.262 58.465 58.200 0.005 0.000 0.935 122 S CB -0.282 62.895 63.200 -0.039 0.000 0.769 122 S HN 0.637 nan 8.310 nan 0.000 0.536 123 Q N 0.288 120.107 119.800 0.031 0.000 3.122 123 Q HA 0.561 4.901 4.340 -0.000 0.000 0.282 123 Q C 0.988 176.988 176.000 0.001 0.000 0.947 123 Q CA -0.108 55.704 55.803 0.015 0.000 0.812 123 Q CB 1.186 29.934 28.738 0.017 0.000 1.333 123 Q HN 0.402 nan 8.270 nan 0.000 0.430 124 A N 2.310 125.129 122.820 -0.002 0.000 1.909 124 A HA -0.207 4.113 4.320 -0.000 0.000 0.221 124 A C -0.593 176.939 177.584 -0.086 0.000 1.223 124 A CA 1.865 53.896 52.037 -0.011 0.000 0.658 124 A CB -1.456 17.544 19.000 0.001 0.000 0.831 124 A HN 0.449 nan 8.150 nan 0.000 0.462 125 P HA -0.134 nan 4.420 nan 0.000 0.221 125 P C 0.965 178.180 177.300 -0.141 0.000 1.141 125 P CA 0.981 63.869 63.100 -0.354 0.000 0.794 125 P CB -0.119 31.165 31.700 -0.694 0.000 0.764 126 L N -2.703 118.479 121.223 -0.068 0.000 2.513 126 L HA 0.071 4.411 4.340 -0.000 0.000 0.222 126 L C 0.700 177.545 176.870 -0.043 0.000 1.096 126 L CA -0.242 54.583 54.840 -0.026 0.000 0.857 126 L CB -0.283 41.776 42.059 0.000 0.000 1.026 126 L HN -0.064 nan 8.230 nan 0.000 0.469 127 L N 1.450 122.626 121.223 -0.078 0.000 2.453 127 L HA 0.136 4.476 4.340 -0.000 0.000 0.272 127 L C 0.668 177.483 176.870 -0.092 0.000 1.182 127 L CA 0.877 55.599 54.840 -0.197 0.000 0.858 127 L CB 0.385 42.187 42.059 -0.428 0.000 1.120 127 L HN 0.193 nan 8.230 nan 0.000 0.474 128 T N -0.324 114.159 114.554 -0.119 0.000 2.932 128 T HA 0.530 4.880 4.350 -0.000 0.000 0.289 128 T C 1.408 176.163 174.700 0.092 0.000 1.039 128 T CA -0.904 61.209 62.100 0.021 0.000 1.024 128 T CB 1.406 70.279 68.868 0.008 0.000 1.090 128 T HN 0.388 nan 8.240 nan 0.000 0.496 129 L N 0.314 121.650 121.223 0.190 0.000 2.189 129 L HA -0.100 4.239 4.340 -0.000 0.000 0.214 129 L C 2.872 179.822 176.870 0.134 0.000 1.097 129 L CA 1.674 56.652 54.840 0.230 0.000 0.764 129 L CB -0.574 41.566 42.059 0.135 0.000 0.900 129 L HN 0.874 nan 8.230 nan 0.000 0.436 130 E N -0.147 120.090 120.200 0.061 0.000 2.051 130 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 130 E C 2.027 178.618 176.600 -0.015 0.000 0.991 130 E CA 1.794 58.209 56.400 0.024 0.000 0.799 130 E CB 0.118 29.825 29.700 0.012 0.000 0.748 130 E HN 0.393 nan 8.360 nan 0.000 0.449 131 T N -0.124 114.381 114.554 -0.082 0.000 2.746 131 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 131 T C 1.389 175.927 174.700 -0.269 0.000 1.039 131 T CA 1.267 63.245 62.100 -0.203 0.000 1.142 131 T CB -0.429 68.240 68.868 -0.331 0.000 0.866 131 T HN 0.256 nan 8.240 nan 0.000 0.444 132 Y N 1.334 121.551 120.300 -0.138 0.000 2.224 132 Y HA -0.079 4.471 4.550 -0.000 0.000 0.289 132 Y C 2.665 178.505 175.900 -0.100 0.000 1.146 132 Y CA 0.999 59.011 58.100 -0.147 0.000 1.182 132 Y CB -0.376 38.035 38.460 -0.082 0.000 0.983 132 Y HN 0.032 nan 8.280 nan 0.000 0.524 133 R N 0.264 120.816 120.500 0.086 0.000 2.070 133 R HA -0.193 4.147 4.340 -0.000 0.000 0.233 133 R C 2.172 178.480 176.300 0.013 0.000 1.137 133 R CA 1.694 57.822 56.100 0.047 0.000 0.945 133 R CB -0.477 29.847 30.300 0.040 0.000 0.845 133 R HN 0.133 nan 8.270 nan 0.000 0.430 134 Q N 0.100 119.892 119.800 -0.014 0.000 2.226 134 Q HA -0.011 4.329 4.340 -0.000 0.000 0.204 134 Q C 1.833 177.824 176.000 -0.016 0.000 0.975 134 Q CA 1.527 57.320 55.803 -0.017 0.000 0.866 134 Q CB -0.070 28.656 28.738 -0.021 0.000 0.915 134 Q HN 0.496 nan 8.270 nan 0.000 0.440 135 I N -1.221 119.310 120.570 -0.065 0.000 2.439 135 I HA -0.141 4.029 4.170 -0.000 0.000 0.251 135 I C 1.972 178.108 176.117 0.031 0.000 1.139 135 I CA 0.984 62.251 61.300 -0.055 0.000 1.438 135 I CB -0.421 37.433 38.000 -0.244 0.000 1.085 135 I HN 0.288 nan 8.210 nan 0.000 0.427 136 G N 0.883 109.697 108.800 0.025 0.000 2.403 136 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.216 136 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.216 136 G C 1.727 176.648 174.900 0.035 0.000 1.154 136 G CA 0.362 45.485 45.100 0.038 0.000 0.784 136 G HN 0.289 nan 8.290 nan 0.000 0.538 137 K N 0.321 120.732 120.400 0.018 0.000 2.002 137 K HA -0.070 4.250 4.320 -0.000 0.000 0.209 137 K C 2.420 179.006 176.600 -0.023 0.000 1.048 137 K CA 1.338 57.624 56.287 -0.002 0.000 0.930 137 K CB -0.234 32.260 32.500 -0.011 0.000 0.714 137 K HN 0.106 nan 8.250 nan 0.000 0.438 138 N N 0.841 119.527 118.700 -0.023 0.000 2.069 138 N HA -0.177 4.563 4.740 -0.000 0.000 0.191 138 N C 1.669 177.159 175.510 -0.033 0.000 1.031 138 N CA 1.597 54.583 53.050 -0.107 0.000 0.852 138 N CB -0.394 38.100 38.487 0.011 0.000 1.018 138 N HN 0.241 nan 8.380 nan 0.000 0.423 139 A N 0.366 123.291 122.820 0.174 0.000 1.917 139 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 139 A C 2.258 179.951 177.584 0.181 0.000 1.182 139 A CA 2.143 54.348 52.037 0.281 0.000 0.633 139 A CB -1.034 18.070 19.000 0.174 0.000 0.819 139 A HN 0.360 nan 8.150 nan 0.000 0.448 140 A N -0.734 122.131 122.820 0.076 0.000 1.929 140 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 140 A C 2.202 179.793 177.584 0.012 0.000 1.176 140 A CA 1.093 53.155 52.037 0.042 0.000 0.628 140 A CB -0.402 18.609 19.000 0.019 0.000 0.816 140 A HN 0.481 nan 8.150 nan 0.000 0.444 141 R N -1.553 118.913 120.500 -0.057 0.000 2.120 141 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 141 R C 1.770 178.008 176.300 -0.102 0.000 1.123 141 R CA 1.490 57.517 56.100 -0.121 0.000 0.975 141 R CB -0.495 29.673 30.300 -0.221 0.000 0.866 141 R HN 0.672 nan 8.270 nan 0.000 0.446 142 Y N 0.477 120.787 120.300 0.016 0.000 2.263 142 Y HA -0.048 4.502 4.550 -0.000 0.000 0.292 142 Y C 2.510 178.416 175.900 0.009 0.000 1.130 142 Y CA 0.846 58.956 58.100 0.017 0.000 1.179 142 Y CB -0.584 37.892 38.460 0.027 0.000 0.998 142 Y HN 0.058 nan 8.280 nan 0.000 0.532 143 A N 0.309 123.228 122.820 0.164 0.000 2.019 143 A HA -0.153 4.166 4.320 -0.000 0.000 0.219 143 A C 1.916 179.527 177.584 0.046 0.000 1.164 143 A CA 1.183 53.271 52.037 0.084 0.000 0.644 143 A CB -0.483 18.550 19.000 0.056 0.000 0.805 143 A HN 0.421 nan 8.150 nan 0.000 0.449 144 R N -0.766 119.755 120.500 0.034 0.000 2.391 144 R HA 0.191 4.530 4.340 -0.000 0.000 0.249 144 R C -0.313 175.999 176.300 0.019 0.000 0.957 144 R CA 0.051 56.157 56.100 0.011 0.000 1.093 144 R CB -0.115 30.181 30.300 -0.007 0.000 1.156 144 R HN 0.420 nan 8.270 nan 0.000 0.526 145 K N 1.078 121.507 120.400 0.047 0.000 3.096 145 K HA -0.222 4.098 4.320 -0.000 0.000 0.266 145 K C -0.637 175.988 176.600 0.042 0.000 1.043 145 K CA 0.918 57.238 56.287 0.055 0.000 0.758 145 K CB -1.017 31.503 32.500 0.034 0.000 1.260 145 K HN 0.433 nan 8.250 nan 0.000 0.481 146 E N -0.551 119.666 120.200 0.028 0.000 2.254 146 E HA 0.380 4.730 4.350 -0.000 0.000 0.258 146 E C -0.374 176.220 176.600 -0.011 0.000 1.033 146 E CA -0.810 55.584 56.400 -0.011 0.000 0.893 146 E CB 1.417 31.084 29.700 -0.056 0.000 1.204 146 E HN 0.013 nan 8.360 nan 0.000 0.425 147 S N 2.508 118.188 115.700 -0.033 0.000 2.150 147 S HA 0.248 4.718 4.470 -0.000 0.000 0.171 147 S C -2.297 172.253 174.600 -0.083 0.000 1.620 147 S CA -1.008 57.181 58.200 -0.018 0.000 1.190 147 S CB 0.384 63.599 63.200 0.024 0.000 1.102 147 S HN 0.310 nan 8.310 nan 0.000 0.464 148 P HA 0.208 nan 4.420 nan 0.000 0.276 148 P C -0.266 176.967 177.300 -0.111 0.000 1.230 148 P CA -0.362 62.617 63.100 -0.201 0.000 0.776 148 P CB 0.799 32.288 31.700 -0.352 0.000 0.888 149 S N 3.400 119.067 115.700 -0.055 0.000 2.546 149 S HA 0.166 4.636 4.470 -0.000 0.000 0.290 149 S C -2.104 172.500 174.600 0.006 0.000 1.262 149 S CA -0.935 57.258 58.200 -0.012 0.000 1.083 149 S CB -0.989 62.206 63.200 -0.008 0.000 0.859 149 S HN 0.322 nan 8.310 nan 0.000 0.495 150 P HA 0.052 nan 4.420 nan 0.000 0.269 150 P C -0.375 176.974 177.300 0.081 0.000 1.211 150 P CA -0.433 62.720 63.100 0.089 0.000 0.781 150 P CB 0.280 32.022 31.700 0.069 0.000 0.877 151 V N 4.204 124.205 119.914 0.145 0.000 2.655 151 V HA 0.045 4.165 4.120 -0.000 0.000 0.300 151 V C -1.820 174.340 176.094 0.110 0.000 1.044 151 V CA -0.931 61.465 62.300 0.160 0.000 1.095 151 V CB -0.365 31.654 31.823 0.328 0.000 0.952 151 V HN 0.582 nan 8.190 nan 0.000 0.485 152 P HA 0.082 nan 4.420 nan 0.000 0.261 152 P C -0.310 177.017 177.300 0.045 0.000 1.203 152 P CA 0.063 63.187 63.100 0.041 0.000 0.767 152 P CB 0.216 31.934 31.700 0.031 0.000 0.785 153 V N 5.022 124.938 119.914 0.003 0.000 2.763 153 V HA 0.119 4.239 4.120 -0.000 0.000 0.306 153 V C 0.872 176.968 176.094 0.003 0.000 1.059 153 V CA 0.099 62.387 62.300 -0.020 0.000 1.138 153 V CB 0.789 32.569 31.823 -0.072 0.000 0.940 153 V HN 0.391 nan 8.190 nan 0.000 0.489 154 V N 1.671 121.594 119.914 0.015 0.000 2.864 154 V HA 0.880 5.000 4.120 -0.000 0.000 0.314 154 V C -0.638 175.461 176.094 0.009 0.000 1.073 154 V CA -0.890 61.420 62.300 0.016 0.000 0.956 154 V CB 2.045 33.885 31.823 0.027 0.000 1.023 154 V HN 0.959 nan 8.190 nan 0.000 0.435 155 N N 0.766 119.472 118.700 0.010 0.000 2.452 155 N HA 0.374 5.114 4.740 -0.000 0.000 0.277 155 N C -2.236 173.284 175.510 0.017 0.000 1.078 155 N CA -0.331 52.725 53.050 0.010 0.000 0.947 155 N CB 2.352 40.839 38.487 -0.001 0.000 1.655 155 N HN 1.003 nan 8.380 nan 0.000 0.490 156 D N 2.032 122.448 120.400 0.026 0.000 2.593 156 D HA 0.091 4.731 4.640 -0.000 0.000 0.251 156 D C 0.253 176.573 176.300 0.033 0.000 1.140 156 D CA -0.244 53.776 54.000 0.033 0.000 0.855 156 D CB 1.517 42.348 40.800 0.051 0.000 1.267 156 D HN 0.703 nan 8.370 nan 0.000 0.532 157 Q N 3.471 123.285 119.800 0.023 0.000 2.515 157 Q HA -0.059 4.281 4.340 -0.000 0.000 0.214 157 Q C 0.227 176.239 176.000 0.020 0.000 0.971 157 Q CA 0.529 56.343 55.803 0.018 0.000 0.952 157 Q CB 0.196 28.940 28.738 0.010 0.000 0.999 157 Q HN 0.488 nan 8.270 nan 0.000 0.524 158 M N -0.292 119.326 119.600 0.029 0.000 2.313 158 M HA 0.112 4.592 4.480 -0.000 0.000 0.273 158 M C 1.577 177.902 176.300 0.040 0.000 1.049 158 M CA 0.006 55.318 55.300 0.020 0.000 1.004 158 M CB 0.451 33.056 32.600 0.008 0.000 1.461 158 M HN -0.007 nan 8.290 nan 0.000 0.514 159 V N 0.745 120.715 119.914 0.092 0.000 2.343 159 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 159 V C 2.508 178.705 176.094 0.172 0.000 1.051 159 V CA 2.069 64.489 62.300 0.201 0.000 1.036 159 V CB -0.737 31.201 31.823 0.191 0.000 0.654 159 V HN 0.473 nan 8.190 nan 0.000 0.451 160 R N 0.546 121.101 120.500 0.092 0.000 2.082 160 R HA -0.175 4.164 4.340 -0.000 0.000 0.234 160 R C 0.020 176.339 176.300 0.031 0.000 1.136 160 R CA 2.280 58.418 56.100 0.064 0.000 0.935 160 R CB -1.466 28.855 30.300 0.036 0.000 0.842 160 R HN 0.402 nan 8.270 nan 0.000 0.430 161 P HA -0.178 nan 4.420 nan 0.000 0.216 161 P C 0.465 177.712 177.300 -0.089 0.000 1.153 161 P CA 1.783 64.863 63.100 -0.033 0.000 0.858 161 P CB 0.000 31.681 31.700 -0.032 0.000 0.789 162 K N -1.852 118.457 120.400 -0.151 0.000 2.031 162 K HA -0.003 4.317 4.320 -0.000 0.000 0.205 162 K C 1.566 177.846 176.600 -0.533 0.000 1.049 162 K CA 1.338 57.379 56.287 -0.409 0.000 0.939 162 K CB -0.323 31.797 32.500 -0.634 0.000 0.717 162 K HN 0.193 nan 8.250 nan 0.000 0.438 163 F N -0.207 119.724 119.950 -0.032 0.000 2.706 163 F HA 0.230 4.757 4.527 0.000 0.000 0.308 163 F C 2.033 177.803 175.800 -0.051 0.000 1.095 163 F CA -0.340 57.627 58.000 -0.055 0.000 1.244 163 F CB 0.051 39.008 39.000 -0.071 0.000 1.063 163 F HN -0.103 nan 8.300 nan 0.000 0.582 164 M N 0.681 120.350 119.600 0.115 0.000 2.108 164 M HA -0.198 4.281 4.480 -0.000 0.000 0.261 164 M C 2.366 178.702 176.300 0.059 0.000 1.066 164 M CA 2.056 57.400 55.300 0.073 0.000 1.107 164 M CB -0.061 32.567 32.600 0.046 0.000 1.356 164 M HN 0.180 nan 8.290 nan 0.000 0.406 165 A N 0.252 123.098 122.820 0.044 0.000 1.902 165 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 165 A C 2.112 179.736 177.584 0.067 0.000 1.181 165 A CA 2.050 54.114 52.037 0.046 0.000 0.623 165 A CB -0.693 18.321 19.000 0.024 0.000 0.818 165 A HN 0.620 nan 8.150 nan 0.000 0.443 166 K N -0.290 120.147 120.400 0.062 0.000 2.001 166 K HA -0.029 4.291 4.320 -0.000 0.000 0.208 166 K C 2.181 178.796 176.600 0.025 0.000 1.048 166 K CA 1.212 57.533 56.287 0.056 0.000 0.932 166 K CB -0.412 32.112 32.500 0.039 0.000 0.715 166 K HN 0.296 nan 8.250 nan 0.000 0.437 167 A N 1.258 124.076 122.820 -0.004 0.000 1.958 167 A HA -0.232 4.088 4.320 -0.000 0.000 0.221 167 A C 2.352 180.025 177.584 0.149 0.000 1.178 167 A CA 2.263 54.304 52.037 0.007 0.000 0.642 167 A CB -1.026 17.985 19.000 0.020 0.000 0.816 167 A HN 0.557 nan 8.150 nan 0.000 0.453 168 A N -0.229 122.673 122.820 0.137 0.000 1.883 168 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 168 A C 2.189 179.910 177.584 0.229 0.000 1.186 168 A CA 1.586 53.727 52.037 0.173 0.000 0.624 168 A CB -0.653 18.418 19.000 0.118 0.000 0.822 168 A HN 0.508 nan 8.150 nan 0.000 0.444 169 L N -2.000 119.360 121.223 0.227 0.000 2.012 169 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 169 L C 2.601 179.670 176.870 0.331 0.000 1.073 169 L CA 1.673 56.661 54.840 0.247 0.000 0.748 169 L CB -0.841 41.370 42.059 0.253 0.000 0.891 169 L HN 0.425 nan 8.230 nan 0.000 0.431 170 F N -0.433 119.590 119.950 0.121 0.000 2.120 170 F HA -0.313 4.213 4.527 -0.000 0.000 0.300 170 F C 2.750 178.637 175.800 0.147 0.000 1.095 170 F CA 1.471 59.549 58.000 0.130 0.000 1.249 170 F CB -0.274 38.813 39.000 0.146 0.000 0.995 170 F HN 0.193 nan 8.300 nan 0.000 0.480 171 H N 0.186 119.421 119.070 0.276 0.000 2.462 171 H HA -0.061 4.495 4.556 -0.000 0.000 0.292 171 H C 1.930 177.323 175.328 0.108 0.000 1.049 171 H CA 1.481 57.633 56.048 0.172 0.000 1.334 171 H CB -0.179 29.669 29.762 0.144 0.000 1.404 171 H HN 0.225 nan 8.280 nan 0.000 0.544 172 I N -0.084 120.530 120.570 0.073 0.000 2.252 172 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 172 I C 2.279 178.347 176.117 -0.081 0.000 1.102 172 I CA 1.191 62.478 61.300 -0.022 0.000 1.385 172 I CB -0.160 37.863 38.000 0.039 0.000 1.064 172 I HN 0.187 nan 8.210 nan 0.000 0.414 173 K N 0.573 120.949 120.400 -0.041 0.000 2.025 173 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 173 K C 2.089 178.629 176.600 -0.099 0.000 1.049 173 K CA 1.528 57.762 56.287 -0.089 0.000 0.933 173 K CB -0.130 32.329 32.500 -0.068 0.000 0.714 173 K HN 0.239 nan 8.250 nan 0.000 0.438 174 E N 0.454 120.639 120.200 -0.024 0.000 2.077 174 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 174 E C 1.554 178.118 176.600 -0.061 0.000 0.989 174 E CA 1.599 58.021 56.400 0.037 0.000 0.800 174 E CB 0.052 29.807 29.700 0.092 0.000 0.746 174 E HN 0.077 nan 8.360 nan 0.000 0.452 175 T N 0.141 114.572 114.554 -0.205 0.000 2.977 175 T HA -0.097 4.253 4.350 -0.000 0.000 0.271 175 T C 1.523 176.112 174.700 -0.186 0.000 1.105 175 T CA 1.104 63.068 62.100 -0.227 0.000 1.116 175 T CB -0.119 68.534 68.868 -0.358 0.000 0.878 175 T HN 0.001 nan 8.240 nan 0.000 0.509 176 K N 0.649 120.889 120.400 -0.268 0.000 2.288 176 K HA -0.002 4.318 4.320 -0.000 0.000 0.201 176 K C 1.368 177.725 176.600 -0.405 0.000 1.048 176 K CA 0.826 56.903 56.287 -0.349 0.000 0.956 176 K CB -0.088 32.140 32.500 -0.453 0.000 0.746 176 K HN 0.406 nan 8.250 nan 0.000 0.461 177 H N -0.381 118.612 119.070 -0.129 0.000 2.538 177 H HA 0.123 4.679 4.556 0.000 0.000 0.286 177 H C -0.170 175.129 175.328 -0.049 0.000 1.035 177 H CA -0.020 55.953 56.048 -0.125 0.000 1.169 177 H CB -0.659 29.004 29.762 -0.166 0.000 1.417 177 H HN -0.056 nan 8.280 nan 0.000 0.567 178 V N -0.520 119.406 119.914 0.021 0.000 2.649 178 V HA 0.336 4.456 4.120 -0.000 0.000 0.292 178 V C 0.547 176.651 176.094 0.016 0.000 1.055 178 V CA -0.721 61.594 62.300 0.025 0.000 1.023 178 V CB 1.890 33.711 31.823 -0.003 0.000 0.992 178 V HN -0.116 nan 8.190 nan 0.000 0.480 179 V N 5.689 125.618 119.914 0.025 0.000 2.349 179 V HA 0.345 4.465 4.120 -0.000 0.000 0.284 179 V C 0.673 176.773 176.094 0.009 0.000 1.014 179 V CA -0.503 61.807 62.300 0.018 0.000 0.826 179 V CB 0.783 32.624 31.823 0.029 0.000 1.009 179 V HN 1.051 nan 8.190 nan 0.000 0.431 180 Q N 2.954 122.753 119.800 -0.001 0.000 2.766 180 Q HA -0.304 4.036 4.340 -0.000 0.000 0.475 180 Q C 0.587 176.583 176.000 -0.007 0.000 0.473 180 Q CA 2.530 58.329 55.803 -0.007 0.000 1.025 180 Q CB -0.683 28.052 28.738 -0.005 0.000 1.611 180 Q HN 0.825 nan 8.270 nan 0.000 1.129 181 D N 0.606 121.006 120.400 -0.001 0.000 2.772 181 D HA 0.480 5.120 4.640 -0.000 0.000 0.272 181 D C -0.535 175.770 176.300 0.009 0.000 1.314 181 D CA 0.360 54.361 54.000 0.002 0.000 0.835 181 D CB 0.159 40.960 40.800 0.001 0.000 1.080 181 D HN 0.414 nan 8.370 nan 0.000 0.482 182 A N 0.978 123.806 122.820 0.012 0.000 2.477 182 A HA 0.082 4.402 4.320 -0.000 0.000 0.246 182 A C 0.781 178.375 177.584 0.017 0.000 1.078 182 A CA 0.045 52.091 52.037 0.015 0.000 0.770 182 A CB 0.712 19.724 19.000 0.021 0.000 1.011 182 A HN 0.096 nan 8.150 nan 0.000 0.494 183 E N 2.852 123.059 120.200 0.012 0.000 2.383 183 E HA 0.195 4.545 4.350 -0.000 0.000 0.264 183 E C -2.032 174.572 176.600 0.007 0.000 1.050 183 E CA -1.339 55.066 56.400 0.009 0.000 0.896 183 E CB 0.344 30.045 29.700 0.003 0.000 0.982 183 E HN 0.559 nan 8.360 nan 0.000 0.424 184 P HA 0.004 nan 4.420 nan 0.000 0.269 184 P C -0.569 176.722 177.300 -0.014 0.000 1.215 184 P CA -0.005 63.094 63.100 -0.002 0.000 0.780 184 P CB 0.662 32.357 31.700 -0.009 0.000 0.898 185 V N 2.251 122.153 119.914 -0.019 0.000 2.459 185 V HA 0.204 4.324 4.120 -0.000 0.000 0.295 185 V C 0.824 176.878 176.094 -0.066 0.000 1.029 185 V CA -0.404 61.875 62.300 -0.034 0.000 0.874 185 V CB 1.488 33.298 31.823 -0.021 0.000 0.985 185 V HN 0.571 nan 8.190 nan 0.000 0.438 186 T N 6.360 120.854 114.554 -0.100 0.000 2.930 186 T HA 0.416 4.766 4.350 -0.000 0.000 0.306 186 T C -0.232 174.327 174.700 -0.235 0.000 1.045 186 T CA 0.261 62.260 62.100 -0.168 0.000 1.134 186 T CB 0.011 68.756 68.868 -0.206 0.000 0.961 186 T HN 0.345 nan 8.240 nan 0.000 0.545 187 L N 3.906 124.994 121.223 -0.224 0.000 2.333 187 L HA 0.447 4.787 4.340 -0.000 0.000 0.280 187 L C -0.088 176.658 176.870 -0.206 0.000 1.004 187 L CA -0.885 53.844 54.840 -0.184 0.000 0.820 187 L CB 1.404 43.415 42.059 -0.079 0.000 1.247 187 L HN 0.731 nan 8.230 nan 0.000 0.416 188 H N 3.240 122.303 119.070 -0.011 0.000 2.487 188 H HA 0.364 4.920 4.556 -0.000 0.000 0.333 188 H C -0.340 174.979 175.328 -0.015 0.000 1.114 188 H CA -0.712 55.326 56.048 -0.017 0.000 1.310 188 H CB 1.735 31.486 29.762 -0.018 0.000 1.462 188 H HN 0.295 nan 8.280 nan 0.000 0.516 189 I N 3.461 124.094 120.570 0.105 0.000 2.287 189 I HA 0.077 4.247 4.170 -0.000 0.000 0.290 189 I C -0.158 175.973 176.117 0.023 0.000 1.069 189 I CA -0.520 60.807 61.300 0.046 0.000 1.237 189 I CB 0.053 38.062 38.000 0.016 0.000 1.418 189 I HN 0.566 nan 8.210 nan 0.000 0.481 190 D N 5.419 125.835 120.400 0.025 0.000 2.249 190 D HA 0.297 4.937 4.640 -0.000 0.000 0.246 190 D C -0.327 175.968 176.300 -0.007 0.000 1.114 190 D CA -0.269 53.731 54.000 0.001 0.000 0.854 190 D CB 2.024 42.832 40.800 0.013 0.000 1.132 190 D HN 0.184 nan 8.370 nan 0.000 0.461 191 L N 4.470 125.662 121.223 -0.051 0.000 2.255 191 L HA 0.346 4.686 4.340 -0.000 0.000 0.289 191 L C -0.231 176.632 176.870 -0.011 0.000 1.046 191 L CA -0.321 54.474 54.840 -0.074 0.000 0.816 191 L CB 0.839 42.748 42.059 -0.251 0.000 1.197 191 L HN 0.237 nan 8.230 nan 0.000 0.427 192 V N 2.773 122.762 119.914 0.124 0.000 3.139 192 V HA 0.737 4.856 4.120 -0.000 0.000 0.310 192 V C -0.001 176.276 176.094 0.305 0.000 1.260 192 V CA -1.087 61.329 62.300 0.194 0.000 1.064 192 V CB 1.796 33.677 31.823 0.096 0.000 1.160 192 V HN 0.689 nan 8.190 nan 0.000 0.470 193 R N 0.000 120.603 120.500 0.172 0.000 2.786 193 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 193 R CA 0.000 56.135 56.100 0.057 0.000 0.921 193 R CB 0.000 30.301 30.300 0.002 0.000 0.687 193 R HN 0.000 nan 8.270 nan 0.000 0.535