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_G 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 0.000 176.537 176.600 -0.105 0.000 1.382 10 E CA 0.000 56.354 56.400 -0.076 0.000 0.976 10 E CB 0.000 29.662 29.700 -0.064 0.000 0.812 11 T N 2.540 117.039 114.554 -0.093 0.000 2.934 11 T HA 0.266 4.615 4.350 -0.002 0.000 0.306 11 T C -0.095 174.553 174.700 -0.087 0.000 1.042 11 T CA 0.093 62.132 62.100 -0.102 0.000 1.145 11 T CB 0.427 69.259 68.868 -0.059 0.000 0.982 11 T HN 0.225 nan 8.240 nan 0.000 0.544 12 V N 5.775 125.627 119.914 -0.103 0.000 2.384 12 V HA 0.375 4.494 4.120 -0.002 0.000 0.287 12 V C 0.476 176.668 176.094 0.164 0.000 1.020 12 V CA -0.799 61.508 62.300 0.011 0.000 0.850 12 V CB 1.397 33.222 31.823 0.003 0.000 0.987 12 V HN 0.736 nan 8.190 nan 0.000 0.436 13 R N 3.946 124.534 120.500 0.145 0.000 2.457 13 R HA 0.677 5.016 4.340 -0.002 0.000 0.284 13 R C -1.306 175.242 176.300 0.413 0.000 1.024 13 R CA -0.750 55.490 56.100 0.234 0.000 1.025 13 R CB 1.579 31.903 30.300 0.040 0.000 1.063 13 R HN 0.444 nan 8.270 nan 0.000 0.493 14 I N 1.225 122.068 120.570 0.455 0.000 2.498 14 I HA 0.321 4.490 4.170 -0.002 0.000 0.290 14 I C -0.366 175.956 176.117 0.342 0.000 1.032 14 I CA -0.405 61.129 61.300 0.390 0.000 1.073 14 I CB 1.992 40.192 38.000 0.333 0.000 1.251 14 I HN 0.673 nan 8.210 nan 0.000 0.426 15 A N 5.788 128.662 122.820 0.091 0.000 2.305 15 A HA 0.813 5.132 4.320 -0.002 0.000 0.322 15 A C -0.842 176.748 177.584 0.010 0.000 1.187 15 A CA -0.523 51.474 52.037 -0.066 0.000 0.825 15 A CB 0.982 19.630 19.000 -0.587 0.000 1.164 15 A HN 0.441 nan 8.150 nan 0.000 0.498 16 V N 3.756 123.717 119.914 0.078 0.000 2.350 16 V HA 0.255 4.374 4.120 -0.002 0.000 0.285 16 V C -0.394 175.746 176.094 0.077 0.000 1.014 16 V CA -0.395 61.888 62.300 -0.029 0.000 0.831 16 V CB 1.489 33.255 31.823 -0.094 0.000 1.000 16 V HN 0.627 nan 8.190 nan 0.000 0.433 17 V N 7.205 127.144 119.914 0.041 0.000 2.320 17 V HA 0.399 4.518 4.120 -0.002 0.000 0.265 17 V C 0.491 176.607 176.094 0.038 0.000 1.048 17 V CA -0.539 61.820 62.300 0.098 0.000 0.865 17 V CB 0.668 32.540 31.823 0.082 0.000 1.043 17 V HN 0.933 nan 8.190 nan 0.000 0.474 18 R N 4.165 124.696 120.500 0.052 0.000 2.393 18 R HA 0.851 5.190 4.340 -0.002 0.000 0.310 18 R C -0.170 176.169 176.300 0.065 0.000 0.968 18 R CA -0.453 55.675 56.100 0.047 0.000 0.867 18 R CB 1.637 31.962 30.300 0.042 0.000 1.124 18 R HN 0.537 nan 8.270 nan 0.000 0.450 19 A N 2.811 125.686 122.820 0.092 0.000 2.332 19 A HA 0.283 4.602 4.320 -0.002 0.000 0.258 19 A C 0.368 178.046 177.584 0.157 0.000 1.087 19 A CA -0.787 51.326 52.037 0.127 0.000 0.802 19 A CB 0.507 19.599 19.000 0.154 0.000 1.042 19 A HN 0.826 nan 8.150 nan 0.000 0.489 20 R N -0.076 120.533 120.500 0.181 0.000 2.388 20 R HA 0.033 4.372 4.340 -0.002 0.000 0.247 20 R C -1.170 175.199 176.300 0.115 0.000 0.931 20 R CA -0.059 56.115 56.100 0.125 0.000 1.082 20 R CB -0.129 30.206 30.300 0.058 0.000 1.135 20 R HN 0.720 nan 8.270 nan 0.000 0.525 21 W N 2.207 123.499 121.300 -0.013 0.000 2.316 21 W HA 0.192 4.850 4.660 -0.003 0.000 0.311 21 W C 0.714 177.202 176.519 -0.052 0.000 1.217 21 W CA 0.207 57.479 57.345 -0.121 0.000 1.199 21 W CB 0.396 29.794 29.460 -0.102 0.000 1.202 21 W HN 0.291 nan 8.180 nan 0.000 0.528 22 H N 1.347 120.538 119.070 0.201 0.000 2.791 22 H HA -0.239 4.317 4.556 -0.001 0.000 0.302 22 H C 1.449 176.812 175.328 0.057 0.000 1.198 22 H CA 0.758 56.887 56.048 0.136 0.000 1.145 22 H CB -1.630 28.247 29.762 0.192 0.000 1.385 22 H HN 0.649 nan 8.280 nan 0.000 0.409 23 A N 0.420 123.311 122.820 0.118 0.000 1.958 23 A HA -0.286 4.033 4.320 -0.002 0.000 0.221 23 A C 2.339 179.975 177.584 0.087 0.000 1.178 23 A CA 2.128 54.218 52.037 0.089 0.000 0.642 23 A CB -0.228 18.807 19.000 0.058 0.000 0.816 23 A HN 0.635 nan 8.150 nan 0.000 0.453 24 D N 0.026 120.509 120.400 0.138 0.000 2.103 24 D HA -0.189 4.450 4.640 -0.002 0.000 0.190 24 D C 1.885 178.259 176.300 0.124 0.000 0.997 24 D CA 2.023 56.159 54.000 0.226 0.000 0.833 24 D CB -0.185 40.847 40.800 0.387 0.000 0.961 24 D HN 0.518 nan 8.370 nan 0.000 0.447 25 I N 0.421 120.955 120.570 -0.060 0.000 2.252 25 I HA -0.226 3.943 4.170 -0.002 0.000 0.245 25 I C 2.665 178.490 176.117 -0.487 0.000 1.102 25 I CA 0.396 61.416 61.300 -0.467 0.000 1.385 25 I CB -0.133 37.269 38.000 -0.997 0.000 1.064 25 I HN -0.044 nan 8.210 nan 0.000 0.414 26 V N 0.700 120.471 119.914 -0.238 0.000 2.343 26 V HA -0.289 3.830 4.120 -0.002 0.000 0.247 26 V C 2.034 178.183 176.094 0.092 0.000 1.051 26 V CA 1.950 64.284 62.300 0.057 0.000 1.036 26 V CB -0.667 31.230 31.823 0.123 0.000 0.654 26 V HN 0.390 nan 8.190 nan 0.000 0.451 27 D N -0.480 119.936 120.400 0.026 0.000 2.178 27 D HA -0.149 4.491 4.640 -0.002 0.000 0.201 27 D C 2.333 178.620 176.300 -0.020 0.000 0.980 27 D CA 0.839 54.851 54.000 0.020 0.000 0.842 27 D CB -0.206 40.613 40.800 0.033 0.000 0.948 27 D HN 0.389 nan 8.370 nan 0.000 0.472 28 Q N -0.177 119.555 119.800 -0.113 0.000 2.226 28 Q HA -0.097 4.242 4.340 -0.002 0.000 0.204 28 Q C 2.350 178.308 176.000 -0.070 0.000 0.975 28 Q CA 0.417 56.095 55.803 -0.209 0.000 0.866 28 Q CB -0.734 27.673 28.738 -0.552 0.000 0.915 28 Q HN 0.393 nan 8.270 nan 0.000 0.440 29 C N -0.398 118.930 119.300 0.047 0.000 2.486 29 C HA -0.003 4.456 4.460 -0.002 0.000 0.279 29 C C 2.684 177.688 174.990 0.024 0.000 1.302 29 C CA 0.351 59.374 59.018 0.009 0.000 1.720 29 C CB -0.769 26.961 27.740 -0.017 0.000 2.030 29 C HN 0.272 nan 8.230 nan 0.000 0.490 30 V N 2.291 122.228 119.914 0.039 0.000 2.295 30 V HA -0.147 3.972 4.120 -0.002 0.000 0.246 30 V C 2.752 178.919 176.094 0.121 0.000 1.049 30 V CA 2.600 64.942 62.300 0.070 0.000 1.024 30 V CB -1.006 30.843 31.823 0.042 0.000 0.648 30 V HN 0.783 nan 8.190 nan 0.000 0.447 31 S N 0.641 116.376 115.700 0.058 0.000 2.522 31 S HA 0.098 4.567 4.470 -0.002 0.000 0.227 31 S C 1.852 176.469 174.600 0.028 0.000 0.986 31 S CA 0.858 59.084 58.200 0.043 0.000 0.929 31 S CB -0.167 63.044 63.200 0.018 0.000 0.769 31 S HN 0.555 nan 8.310 nan 0.000 0.529 32 A N 0.666 123.503 122.820 0.028 0.000 2.081 32 A HA 0.331 4.650 4.320 -0.002 0.000 0.214 32 A C 1.659 179.261 177.584 0.030 0.000 1.158 32 A CA 0.280 52.317 52.037 0.001 0.000 0.724 32 A CB -0.628 18.354 19.000 -0.031 0.000 0.826 32 A HN 0.519 nan 8.150 nan 0.000 0.463 33 F N 0.956 120.862 119.950 -0.074 0.000 2.118 33 F HA 0.005 4.530 4.527 -0.003 0.000 0.293 33 F C 2.059 177.822 175.800 -0.062 0.000 1.102 33 F CA 1.890 59.844 58.000 -0.077 0.000 1.247 33 F CB -0.228 38.728 39.000 -0.073 0.000 1.017 33 F HN 0.293 nan 8.300 nan 0.000 0.475 34 E N 0.430 120.595 120.200 -0.059 0.000 2.051 34 E HA -0.192 4.157 4.350 -0.002 0.000 0.192 34 E C 2.365 178.872 176.600 -0.155 0.000 0.991 34 E CA 1.130 57.444 56.400 -0.145 0.000 0.799 34 E CB -0.469 29.239 29.700 0.014 0.000 0.748 34 E HN 0.487 nan 8.360 nan 0.000 0.449 35 A N 1.476 124.242 122.820 -0.089 0.000 1.883 35 A HA -0.231 4.088 4.320 -0.002 0.000 0.217 35 A C 2.112 179.632 177.584 -0.106 0.000 1.186 35 A CA 1.377 53.370 52.037 -0.074 0.000 0.624 35 A CB -0.354 18.620 19.000 -0.043 0.000 0.822 35 A HN 0.072 nan 8.150 nan 0.000 0.444 36 E N -0.989 119.127 120.200 -0.140 0.000 2.072 36 E HA -0.161 4.188 4.350 -0.002 0.000 0.191 36 E C 1.926 178.399 176.600 -0.213 0.000 0.985 36 E CA 1.315 57.623 56.400 -0.152 0.000 0.801 36 E CB -0.328 29.283 29.700 -0.149 0.000 0.750 36 E HN 0.517 nan 8.360 nan 0.000 0.452 37 M N 0.379 119.767 119.600 -0.354 0.000 2.086 37 M HA -0.115 4.364 4.480 -0.002 0.000 0.261 37 M C 2.016 178.196 176.300 -0.200 0.000 1.067 37 M CA 1.743 56.791 55.300 -0.421 0.000 1.116 37 M CB -0.536 31.650 32.600 -0.690 0.000 1.348 37 M HN 0.089 nan 8.290 nan 0.000 0.407 38 A N -0.713 122.023 122.820 -0.139 0.000 1.855 38 A HA -0.214 4.105 4.320 -0.002 0.000 0.215 38 A C 2.130 179.695 177.584 -0.032 0.000 1.191 38 A CA 2.048 54.055 52.037 -0.050 0.000 0.613 38 A CB -1.224 17.751 19.000 -0.042 0.000 0.829 38 A HN 0.609 nan 8.150 nan 0.000 0.442 39 D N 0.306 120.674 120.400 -0.053 0.000 2.123 39 D HA -0.164 4.475 4.640 -0.002 0.000 0.196 39 D C 1.890 178.174 176.300 -0.026 0.000 0.992 39 D CA 1.979 55.957 54.000 -0.037 0.000 0.833 39 D CB -0.099 40.673 40.800 -0.045 0.000 0.954 39 D HN 0.625 nan 8.370 nan 0.000 0.455 40 I N -3.353 117.192 120.570 -0.042 0.000 3.030 40 I HA 0.267 4.436 4.170 -0.002 0.000 0.270 40 I C 1.842 177.978 176.117 0.032 0.000 1.211 40 I CA 0.953 62.240 61.300 -0.021 0.000 1.479 40 I CB 0.370 38.339 38.000 -0.051 0.000 1.105 40 I HN -0.040 nan 8.210 nan 0.000 0.447 41 G N 0.221 109.060 108.800 0.065 0.000 2.754 41 G HA2 0.418 4.377 3.960 -0.002 0.000 0.205 41 G HA3 0.418 4.377 3.960 -0.002 0.000 0.205 41 G C 1.200 176.206 174.900 0.177 0.000 1.213 41 G CA 0.575 45.806 45.100 0.219 0.000 0.616 41 G HN 0.523 nan 8.290 nan 0.000 0.900 42 G N 0.991 109.880 108.800 0.149 0.000 2.752 42 G HA2 -0.432 3.527 3.960 -0.002 0.000 0.349 42 G HA3 -0.432 3.527 3.960 -0.002 0.000 0.349 42 G C 1.404 176.355 174.900 0.086 0.000 1.181 42 G CA 3.034 48.188 45.100 0.089 0.000 0.949 42 G HN 1.345 nan 8.290 nan 0.000 0.562 43 D N -0.126 120.293 120.400 0.032 0.000 2.248 43 D HA -0.139 4.500 4.640 -0.002 0.000 0.189 43 D C 2.783 179.047 176.300 -0.058 0.000 1.011 43 D CA 4.528 58.522 54.000 -0.009 0.000 0.868 43 D CB -1.099 39.688 40.800 -0.021 0.000 0.931 43 D HN 1.711 nan 8.370 nan 0.000 0.449 44 R N -1.251 119.173 120.500 -0.127 0.000 2.280 44 R HA 0.452 4.791 4.340 -0.002 0.000 0.207 44 R C 0.542 176.465 176.300 -0.628 0.000 1.043 44 R CA 1.032 56.897 56.100 -0.391 0.000 1.006 44 R CB -0.696 29.274 30.300 -0.550 0.000 0.885 44 R HN 0.585 nan 8.270 nan 0.000 0.467 45 F N -1.840 118.102 119.950 -0.014 0.000 2.593 45 F HA 0.748 5.275 4.527 -0.001 0.000 0.320 45 F C 0.266 176.066 175.800 0.002 0.000 1.060 45 F CA -1.501 56.497 58.000 -0.003 0.000 0.940 45 F CB 2.514 41.505 39.000 -0.015 0.000 1.268 45 F HN 0.094 nan 8.300 nan 0.000 0.475 46 A N 1.002 123.966 122.820 0.240 0.000 2.422 46 A HA 0.800 5.119 4.320 -0.002 0.000 0.302 46 A C -1.848 175.852 177.584 0.194 0.000 1.041 46 A CA -0.696 51.434 52.037 0.155 0.000 0.708 46 A CB 1.442 20.502 19.000 0.101 0.000 1.257 46 A HN 0.511 nan 8.150 nan 0.000 0.414 47 V N 3.131 123.138 119.914 0.154 0.000 2.378 47 V HA 0.375 4.494 4.120 -0.002 0.000 0.288 47 V C -0.989 175.190 176.094 0.141 0.000 1.016 47 V CA -0.688 61.727 62.300 0.192 0.000 0.840 47 V CB 1.478 33.414 31.823 0.188 0.000 0.994 47 V HN 0.870 nan 8.190 nan 0.000 0.431 48 D N 3.422 123.925 120.400 0.172 0.000 2.163 48 D HA 0.586 5.225 4.640 -0.002 0.000 0.248 48 D C -0.550 175.616 176.300 -0.222 0.000 1.035 48 D CA -0.157 53.832 54.000 -0.018 0.000 0.872 48 D CB 2.583 43.478 40.800 0.158 0.000 1.183 48 D HN 0.269 nan 8.370 nan 0.000 0.445 49 V N 2.466 122.099 119.914 -0.468 0.000 2.540 49 V HA 0.476 4.595 4.120 -0.002 0.000 0.302 49 V C -0.667 175.049 176.094 -0.631 0.000 1.035 49 V CA -0.777 61.301 62.300 -0.370 0.000 0.873 49 V CB 0.990 32.733 31.823 -0.133 0.000 0.992 49 V HN 0.326 nan 8.190 nan 0.000 0.428 50 F N 1.358 121.337 119.950 0.049 0.000 2.532 50 F HA 0.606 5.132 4.527 -0.002 0.000 0.321 50 F C 0.064 175.891 175.800 0.045 0.000 1.089 50 F CA -0.914 57.139 58.000 0.087 0.000 0.926 50 F CB 1.511 40.622 39.000 0.185 0.000 1.168 50 F HN 0.372 nan 8.300 nan 0.000 0.459 51 D N 1.398 121.904 120.400 0.178 0.000 2.210 51 D HA 0.530 5.169 4.640 -0.002 0.000 0.249 51 D C -1.000 175.276 176.300 -0.039 0.000 1.078 51 D CA -0.109 53.929 54.000 0.064 0.000 0.875 51 D CB 2.127 42.956 40.800 0.049 0.000 1.175 51 D HN 0.278 nan 8.370 nan 0.000 0.440 52 V N 3.834 123.718 119.914 -0.051 0.000 2.760 52 V HA 0.263 4.382 4.120 -0.002 0.000 0.309 52 V C -1.841 174.259 176.094 0.009 0.000 1.077 52 V CA -2.114 60.119 62.300 -0.112 0.000 0.910 52 V CB 2.433 34.157 31.823 -0.165 0.000 1.008 52 V HN 0.336 nan 8.190 nan 0.000 0.424 53 P HA -0.007 nan 4.420 nan 0.000 0.214 53 P C 0.425 177.880 177.300 0.258 0.000 1.169 53 P CA 1.812 64.985 63.100 0.123 0.000 0.908 53 P CB 0.125 31.893 31.700 0.113 0.000 0.791 54 G N -3.818 105.097 108.800 0.192 0.000 2.788 54 G HA2 0.481 4.440 3.960 -0.002 0.000 0.293 54 G HA3 0.481 4.440 3.960 -0.002 0.000 0.293 54 G C 0.485 175.417 174.900 0.054 0.000 1.392 54 G CA 0.032 45.223 45.100 0.153 0.000 0.810 54 G HN 0.094 nan 8.290 nan 0.000 0.508 55 A N -1.009 121.808 122.820 -0.005 0.000 1.940 55 A HA -0.063 4.256 4.320 -0.002 0.000 0.219 55 A C 1.989 179.606 177.584 0.055 0.000 1.176 55 A CA 2.134 54.182 52.037 0.019 0.000 0.631 55 A CB -0.764 18.235 19.000 -0.002 0.000 0.814 55 A HN 0.790 nan 8.150 nan 0.000 0.446 56 Y N 0.804 121.054 120.300 -0.084 0.000 2.315 56 Y HA -0.145 4.403 4.550 -0.002 0.000 0.288 56 Y C 1.675 177.553 175.900 -0.037 0.000 1.154 56 Y CA 1.963 60.026 58.100 -0.061 0.000 1.229 56 Y CB -0.129 38.288 38.460 -0.072 0.000 0.980 56 Y HN 0.385 nan 8.280 nan 0.000 0.540 57 E N -0.469 119.730 120.200 -0.002 0.000 2.502 57 E HA 0.039 4.388 4.350 -0.002 0.000 0.194 57 E C 1.938 178.494 176.600 -0.073 0.000 1.062 57 E CA 0.261 56.621 56.400 -0.067 0.000 0.867 57 E CB -0.219 29.462 29.700 -0.031 0.000 0.888 57 E HN 0.524 nan 8.360 nan 0.000 0.510 58 I N 0.866 121.401 120.570 -0.057 0.000 2.162 58 I HA -0.143 4.026 4.170 -0.002 0.000 0.238 58 I C -0.812 175.287 176.117 -0.031 0.000 1.076 58 I CA 0.786 62.070 61.300 -0.027 0.000 1.353 58 I CB -1.144 36.845 38.000 -0.018 0.000 1.063 58 I HN 0.080 nan 8.210 nan 0.000 0.408 59 P HA -0.254 nan 4.420 nan 0.000 0.217 59 P C 1.828 179.087 177.300 -0.069 0.000 1.162 59 P CA 1.531 64.582 63.100 -0.082 0.000 0.901 59 P CB -0.050 31.576 31.700 -0.124 0.000 0.793 60 L N -1.649 119.527 121.223 -0.078 0.000 2.012 60 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 60 L C 2.334 179.194 176.870 -0.017 0.000 1.073 60 L CA 2.075 56.883 54.840 -0.053 0.000 0.748 60 L CB -1.526 40.500 42.059 -0.055 0.000 0.891 60 L HN -0.022 nan 8.230 nan 0.000 0.431 61 H N -0.538 118.466 119.070 -0.109 0.000 2.353 61 H HA -0.057 4.498 4.556 -0.002 0.000 0.300 61 H C 2.144 177.377 175.328 -0.159 0.000 1.090 61 H CA 1.682 57.653 56.048 -0.129 0.000 1.327 61 H CB -0.242 29.456 29.762 -0.106 0.000 1.383 61 H HN 0.487 nan 8.280 nan 0.000 0.508 62 A N 0.463 123.259 122.820 -0.040 0.000 1.908 62 A HA -0.222 4.097 4.320 -0.002 0.000 0.218 62 A C 2.393 179.903 177.584 -0.124 0.000 1.181 62 A CA 1.867 53.843 52.037 -0.101 0.000 0.627 62 A CB -0.615 18.347 19.000 -0.064 0.000 0.818 62 A HN 0.476 nan 8.150 nan 0.000 0.445 63 R N -0.898 119.544 120.500 -0.097 0.000 2.075 63 R HA -0.105 4.234 4.340 -0.002 0.000 0.232 63 R C 2.123 178.358 176.300 -0.108 0.000 1.126 63 R CA 2.071 58.120 56.100 -0.085 0.000 0.963 63 R CB -0.621 29.638 30.300 -0.067 0.000 0.858 63 R HN 0.463 nan 8.270 nan 0.000 0.435 64 T N 1.371 115.833 114.554 -0.153 0.000 2.708 64 T HA -0.093 4.256 4.350 -0.002 0.000 0.266 64 T C 1.783 176.356 174.700 -0.212 0.000 1.037 64 T CA 1.443 63.436 62.100 -0.180 0.000 1.146 64 T CB -0.150 68.577 68.868 -0.234 0.000 0.865 64 T HN 0.159 nan 8.240 nan 0.000 0.435 65 L N 0.769 121.794 121.223 -0.331 0.000 2.083 65 L HA -0.085 4.255 4.340 -0.002 0.000 0.209 65 L C 3.022 179.826 176.870 -0.108 0.000 1.083 65 L CA 1.139 55.770 54.840 -0.348 0.000 0.752 65 L CB -0.662 41.012 42.059 -0.642 0.000 0.899 65 L HN 0.244 nan 8.230 nan 0.000 0.433 66 A N 0.053 122.810 122.820 -0.104 0.000 1.877 66 A HA -0.215 4.104 4.320 -0.002 0.000 0.216 66 A C 2.078 179.672 177.584 0.017 0.000 1.186 66 A CA 1.609 53.638 52.037 -0.014 0.000 0.620 66 A CB -0.457 18.522 19.000 -0.035 0.000 0.822 66 A HN 0.474 nan 8.150 nan 0.000 0.443 67 E N -0.256 119.933 120.200 -0.018 0.000 2.516 67 E HA -0.083 4.266 4.350 -0.002 0.000 0.199 67 E C 1.742 178.343 176.600 0.002 0.000 1.069 67 E CA 0.993 57.387 56.400 -0.010 0.000 0.876 67 E CB -0.302 29.381 29.700 -0.028 0.000 0.843 67 E HN 0.864 nan 8.360 nan 0.000 0.530 68 T N -3.047 111.521 114.554 0.024 0.000 3.055 68 T HA 0.092 4.441 4.350 -0.002 0.000 0.265 68 T C 1.756 176.471 174.700 0.025 0.000 1.111 68 T CA 0.640 62.758 62.100 0.029 0.000 1.118 68 T CB 0.163 69.069 68.868 0.063 0.000 0.909 68 T HN 0.266 nan 8.240 nan 0.000 0.501 69 G N 1.912 110.739 108.800 0.045 0.000 2.212 69 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.266 69 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.266 69 G C 1.120 176.016 174.900 -0.006 0.000 0.978 69 G CA 0.385 45.500 45.100 0.024 0.000 0.632 69 G HN 0.562 nan 8.290 nan 0.000 0.537 70 R N -0.838 119.631 120.500 -0.052 0.000 2.307 70 R HA 0.182 4.521 4.340 -0.002 0.000 0.199 70 R C 0.006 176.036 176.300 -0.451 0.000 1.000 70 R CA 0.703 56.634 56.100 -0.282 0.000 1.023 70 R CB 0.049 30.073 30.300 -0.460 0.000 0.908 70 R HN 0.517 nan 8.270 nan 0.000 0.473 71 Y N -1.846 118.477 120.300 0.037 0.000 2.446 71 Y HA 0.352 4.901 4.550 -0.001 0.000 0.345 71 Y C 1.334 177.270 175.900 0.060 0.000 0.984 71 Y CA -0.911 57.227 58.100 0.063 0.000 1.058 71 Y CB 1.733 40.234 38.460 0.068 0.000 1.220 71 Y HN -0.137 nan 8.280 nan 0.000 0.455 72 G N 0.809 109.754 108.800 0.241 0.000 2.623 72 G HA2 0.435 4.394 3.960 -0.002 0.000 0.214 72 G HA3 0.435 4.394 3.960 -0.002 0.000 0.214 72 G C 0.054 175.053 174.900 0.164 0.000 1.138 72 G CA 0.707 45.913 45.100 0.176 0.000 0.794 72 G HN 0.831 nan 8.290 nan 0.000 0.535 73 A N -1.585 121.349 122.820 0.189 0.000 2.569 73 A HA 0.590 4.909 4.320 -0.002 0.000 0.292 73 A C -1.734 175.904 177.584 0.090 0.000 1.032 73 A CA -0.429 51.680 52.037 0.119 0.000 0.669 73 A CB 0.881 19.944 19.000 0.105 0.000 1.290 73 A HN 0.515 nan 8.150 nan 0.000 0.422 74 V N 0.606 120.529 119.914 0.016 0.000 2.823 74 V HA 0.749 4.869 4.120 -0.002 0.000 0.312 74 V C -0.910 175.139 176.094 -0.075 0.000 1.072 74 V CA -0.618 61.654 62.300 -0.047 0.000 0.937 74 V CB 1.720 33.491 31.823 -0.086 0.000 1.013 74 V HN 1.141 nan 8.190 nan 0.000 0.430 75 L N 3.002 124.139 121.223 -0.144 0.000 2.325 75 L HA 0.906 5.245 4.340 -0.002 0.000 0.281 75 L C 0.254 177.015 176.870 -0.182 0.000 1.004 75 L CA 0.146 54.842 54.840 -0.240 0.000 0.823 75 L CB 1.237 42.957 42.059 -0.564 0.000 1.236 75 L HN 0.754 nan 8.230 nan 0.000 0.415 76 G N 2.223 110.942 108.800 -0.135 0.000 2.343 76 G HA2 0.540 4.499 3.960 -0.002 0.000 0.319 76 G HA3 0.540 4.499 3.960 -0.002 0.000 0.319 76 G C -0.922 173.922 174.900 -0.094 0.000 1.126 76 G CA -0.256 44.792 45.100 -0.087 0.000 0.889 76 G HN 0.705 nan 8.290 nan 0.000 0.457 77 T N -0.287 114.232 114.554 -0.058 0.000 3.032 77 T HA 0.743 5.092 4.350 -0.002 0.000 0.312 77 T C -0.492 174.253 174.700 0.075 0.000 1.078 77 T CA 0.317 62.401 62.100 -0.027 0.000 1.028 77 T CB 1.161 69.981 68.868 -0.081 0.000 1.091 77 T HN 1.597 nan 8.240 nan 0.000 0.457 78 A N 3.733 126.645 122.820 0.152 0.000 2.564 78 A HA 0.785 5.104 4.320 -0.002 0.000 0.291 78 A C -2.030 175.794 177.584 0.400 0.000 1.102 78 A CA -0.811 51.368 52.037 0.237 0.000 0.660 78 A CB 1.094 20.178 19.000 0.141 0.000 1.283 78 A HN 0.891 nan 8.150 nan 0.000 0.430 79 F N 1.543 121.575 119.950 0.137 0.000 2.434 79 F HA 0.534 5.060 4.527 -0.002 0.000 0.367 79 F C -0.870 174.918 175.800 -0.020 0.000 1.093 79 F CA -0.658 57.352 58.000 0.016 0.000 1.085 79 F CB 1.319 40.167 39.000 -0.254 0.000 1.322 79 F HN 0.321 nan 8.300 nan 0.000 0.452 80 V N 7.419 127.228 119.914 -0.176 0.000 2.304 80 V HA 0.291 4.410 4.120 -0.002 0.000 0.269 80 V C -0.034 175.814 176.094 -0.410 0.000 1.036 80 V CA -0.474 61.691 62.300 -0.224 0.000 0.840 80 V CB 0.734 32.510 31.823 -0.079 0.000 1.036 80 V HN 0.549 nan 8.190 nan 0.000 0.466 81 V N 2.961 122.540 119.914 -0.560 0.000 3.234 81 V HA 0.715 4.834 4.120 -0.002 0.000 0.317 81 V C -0.232 175.429 176.094 -0.721 0.000 1.147 81 V CA -0.934 60.935 62.300 -0.718 0.000 1.037 81 V CB 2.333 33.687 31.823 -0.782 0.000 1.148 81 V HN 0.718 nan 8.190 nan 0.000 0.455 82 N N 1.337 119.534 118.700 -0.838 0.000 2.485 82 N HA 0.477 5.216 4.740 -0.002 0.000 0.243 82 N C 0.547 175.915 175.510 -0.237 0.000 0.987 82 N CA 0.242 52.941 53.050 -0.586 0.000 0.940 82 N CB 1.087 39.267 38.487 -0.511 0.000 1.122 82 N HN 1.047 nan 8.380 nan 0.000 0.509 83 G N 1.573 110.312 108.800 -0.102 0.000 3.262 83 G HA2 0.282 4.241 3.960 -0.002 0.000 0.228 83 G HA3 0.282 4.241 3.960 -0.002 0.000 0.228 83 G C 0.970 175.813 174.900 -0.095 0.000 1.197 83 G CA -0.058 45.020 45.100 -0.037 0.000 0.819 83 G HN 1.040 nan 8.290 nan 0.000 0.531 84 G N -0.377 108.345 108.800 -0.130 0.000 2.168 84 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.263 84 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.263 84 G C 0.969 175.783 174.900 -0.143 0.000 0.977 84 G CA 0.794 45.807 45.100 -0.146 0.000 0.659 84 G HN 0.492 nan 8.290 nan 0.000 0.533 85 I N -2.271 118.196 120.570 -0.173 0.000 3.650 85 I HA 0.301 4.470 4.170 -0.002 0.000 0.261 85 I C 0.954 176.795 176.117 -0.461 0.000 1.154 85 I CA -0.121 60.956 61.300 -0.371 0.000 1.418 85 I CB 0.277 37.959 38.000 -0.530 0.000 1.539 85 I HN 0.096 nan 8.210 nan 0.000 0.449 86 Y N 1.058 121.373 120.300 0.024 0.000 2.534 86 Y HA 0.496 5.045 4.550 -0.002 0.000 0.329 86 Y C 0.221 176.163 175.900 0.070 0.000 1.154 86 Y CA -0.869 57.252 58.100 0.036 0.000 1.192 86 Y CB 0.726 39.198 38.460 0.020 0.000 1.275 86 Y HN -0.164 nan 8.280 nan 0.000 0.491 87 R N 1.403 122.067 120.500 0.273 0.000 2.410 87 R HA 0.139 4.478 4.340 -0.002 0.000 0.288 87 R C 0.391 176.833 176.300 0.237 0.000 1.051 87 R CA -0.470 55.778 56.100 0.247 0.000 1.021 87 R CB 0.590 31.047 30.300 0.262 0.000 1.032 87 R HN 0.834 nan 8.270 nan 0.000 0.481 88 H N 1.098 120.173 119.070 0.009 0.000 2.654 88 H HA 0.109 4.665 4.556 -0.001 0.000 0.264 88 H C 0.413 175.682 175.328 -0.099 0.000 0.954 88 H CA 0.179 56.194 56.048 -0.054 0.000 1.199 88 H CB 0.351 30.048 29.762 -0.108 0.000 1.446 88 H HN 0.542 nan 8.280 nan 0.000 0.516 89 E N 1.182 120.938 120.200 -0.739 0.000 2.130 89 E HA -0.121 4.228 4.350 -0.002 0.000 0.196 89 E C 1.487 177.773 176.600 -0.523 0.000 0.998 89 E CA 1.604 57.569 56.400 -0.724 0.000 0.806 89 E CB -0.565 28.666 29.700 -0.783 0.000 0.738 89 E HN 0.438 nan 8.360 nan 0.000 0.459 90 F N -0.282 119.572 119.950 -0.160 0.000 2.146 90 F HA -0.138 4.388 4.527 -0.001 0.000 0.298 90 F C 2.234 177.982 175.800 -0.087 0.000 1.096 90 F CA 0.623 58.559 58.000 -0.106 0.000 1.275 90 F CB -0.538 38.404 39.000 -0.097 0.000 1.008 90 F HN -0.101 nan 8.300 nan 0.000 0.480 91 V N 0.024 119.964 119.914 0.043 0.000 2.255 91 V HA -0.259 3.860 4.120 -0.002 0.000 0.243 91 V C 2.617 178.729 176.094 0.031 0.000 1.038 91 V CA 1.748 64.054 62.300 0.011 0.000 1.008 91 V CB -1.228 30.541 31.823 -0.091 0.000 0.645 91 V HN 0.338 nan 8.190 nan 0.000 0.449 92 A N -0.571 122.227 122.820 -0.038 0.000 1.927 92 A HA -0.312 4.007 4.320 -0.002 0.000 0.220 92 A C 2.563 180.123 177.584 -0.040 0.000 1.185 92 A CA 2.626 54.637 52.037 -0.043 0.000 0.639 92 A CB -0.957 17.995 19.000 -0.081 0.000 0.820 92 A HN 0.512 nan 8.150 nan 0.000 0.451 93 S N -0.675 114.984 115.700 -0.068 0.000 2.368 93 S HA -0.027 4.442 4.470 -0.002 0.000 0.225 93 S C 2.131 176.734 174.600 0.005 0.000 1.030 93 S CA 1.598 59.767 58.200 -0.053 0.000 0.999 93 S CB -0.463 62.683 63.200 -0.090 0.000 0.844 93 S HN 0.876 nan 8.310 nan 0.000 0.459 94 A N 0.512 123.368 122.820 0.059 0.000 1.968 94 A HA 0.076 4.395 4.320 -0.002 0.000 0.217 94 A C 2.271 179.884 177.584 0.049 0.000 1.169 94 A CA 1.451 53.544 52.037 0.093 0.000 0.638 94 A CB -0.724 18.414 19.000 0.232 0.000 0.812 94 A HN 0.455 nan 8.150 nan 0.000 0.446 95 V N -0.270 119.675 119.914 0.052 0.000 2.379 95 V HA -0.200 3.919 4.120 -0.002 0.000 0.245 95 V C 2.322 178.409 176.094 -0.011 0.000 1.044 95 V CA 1.768 64.075 62.300 0.011 0.000 1.036 95 V CB -0.617 31.220 31.823 0.024 0.000 0.664 95 V HN 0.480 nan 8.190 nan 0.000 0.453 96 I N 0.277 120.840 120.570 -0.011 0.000 2.286 96 I HA -0.150 4.019 4.170 -0.002 0.000 0.245 96 I C 2.124 178.229 176.117 -0.019 0.000 1.104 96 I CA 1.415 62.703 61.300 -0.020 0.000 1.397 96 I CB -0.652 37.333 38.000 -0.024 0.000 1.072 96 I HN 0.282 nan 8.210 nan 0.000 0.417 97 D N 0.179 120.571 120.400 -0.014 0.000 2.183 97 D HA -0.079 4.560 4.640 -0.002 0.000 0.203 97 D C 2.266 178.555 176.300 -0.019 0.000 0.969 97 D CA 1.354 55.346 54.000 -0.013 0.000 0.842 97 D CB -0.387 40.410 40.800 -0.005 0.000 0.957 97 D HN 0.398 nan 8.370 nan 0.000 0.484 98 G N 1.028 109.813 108.800 -0.024 0.000 2.459 98 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.217 98 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.217 98 G C 1.660 176.535 174.900 -0.042 0.000 1.183 98 G CA 0.482 45.557 45.100 -0.042 0.000 0.776 98 G HN 0.192 nan 8.290 nan 0.000 0.552 99 M N -0.542 119.035 119.600 -0.038 0.000 2.279 99 M HA 0.027 4.506 4.480 -0.002 0.000 0.264 99 M C 2.497 178.778 176.300 -0.030 0.000 1.062 99 M CA 1.145 56.423 55.300 -0.037 0.000 1.099 99 M CB -0.174 32.404 32.600 -0.037 0.000 1.394 99 M HN 0.327 nan 8.290 nan 0.000 0.426 100 M N 0.526 120.111 119.600 -0.025 0.000 2.200 100 M HA -0.097 4.382 4.480 -0.002 0.000 0.265 100 M C 1.681 177.970 176.300 -0.019 0.000 1.066 100 M CA 1.580 56.868 55.300 -0.020 0.000 1.127 100 M CB -0.629 31.961 32.600 -0.016 0.000 1.379 100 M HN 0.172 nan 8.290 nan 0.000 0.420 101 N N -0.242 118.445 118.700 -0.022 0.000 2.142 101 N HA -0.115 4.624 4.740 -0.002 0.000 0.186 101 N C 1.521 177.016 175.510 -0.024 0.000 1.023 101 N CA 1.683 54.720 53.050 -0.022 0.000 0.852 101 N CB 0.043 38.515 38.487 -0.025 0.000 0.998 101 N HN 0.306 nan 8.380 nan 0.000 0.424 102 V N 2.262 122.157 119.914 -0.031 0.000 2.307 102 V HA -0.249 3.870 4.120 -0.002 0.000 0.245 102 V C 2.595 178.674 176.094 -0.025 0.000 1.045 102 V CA 2.103 64.383 62.300 -0.033 0.000 1.024 102 V CB -0.703 31.094 31.823 -0.043 0.000 0.651 102 V HN 0.533 nan 8.190 nan 0.000 0.449 103 Q N -0.232 119.555 119.800 -0.022 0.000 2.224 103 Q HA -0.117 4.222 4.340 -0.002 0.000 0.203 103 Q C 2.108 178.102 176.000 -0.009 0.000 0.970 103 Q CA 1.653 57.447 55.803 -0.014 0.000 0.865 103 Q CB -0.386 28.344 28.738 -0.013 0.000 0.922 103 Q HN 0.531 nan 8.270 nan 0.000 0.445 104 L N 1.372 122.589 121.223 -0.011 0.000 2.131 104 L HA -0.077 4.262 4.340 -0.002 0.000 0.206 104 L C 2.564 179.430 176.870 -0.007 0.000 1.087 104 L CA 1.348 56.183 54.840 -0.007 0.000 0.767 104 L CB -0.223 41.831 42.059 -0.008 0.000 0.917 104 L HN 0.419 nan 8.230 nan 0.000 0.441 105 S N -2.266 113.428 115.700 -0.010 0.000 2.501 105 S HA -0.081 4.388 4.470 -0.002 0.000 0.220 105 S C 1.820 176.415 174.600 -0.009 0.000 0.997 105 S CA 0.719 58.913 58.200 -0.010 0.000 0.919 105 S CB -0.316 62.876 63.200 -0.013 0.000 0.778 105 S HN 0.507 nan 8.310 nan 0.000 0.523 106 T N -2.926 111.623 114.554 -0.009 0.000 3.040 106 T HA 0.478 4.827 4.350 -0.002 0.000 0.252 106 T C 1.825 176.526 174.700 0.003 0.000 1.064 106 T CA 0.932 63.029 62.100 -0.005 0.000 1.110 106 T CB -0.436 68.427 68.868 -0.008 0.000 0.921 106 T HN 1.148 nan 8.240 nan 0.000 0.480 107 G N 0.837 109.639 108.800 0.003 0.000 2.199 107 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.254 107 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.254 107 G C 0.085 174.994 174.900 0.016 0.000 0.982 107 G CA 0.026 45.131 45.100 0.009 0.000 0.632 107 G HN 0.768 nan 8.290 nan 0.000 0.529 108 V N 2.302 122.226 119.914 0.016 0.000 2.461 108 V HA 0.427 4.546 4.120 -0.002 0.000 0.275 108 V C -1.576 174.529 176.094 0.020 0.000 1.047 108 V CA -1.473 60.843 62.300 0.027 0.000 0.955 108 V CB 1.412 33.254 31.823 0.032 0.000 0.988 108 V HN 0.090 nan 8.190 nan 0.000 0.471 109 P HA 0.144 nan 4.420 nan 0.000 0.267 109 P C -0.827 176.478 177.300 0.008 0.000 1.205 109 P CA 0.145 63.257 63.100 0.020 0.000 0.765 109 P CB 0.547 32.267 31.700 0.032 0.000 0.828 110 V N 5.382 125.291 119.914 -0.008 0.000 2.380 110 V HA 0.230 4.349 4.120 -0.002 0.000 0.286 110 V C 0.011 176.085 176.094 -0.033 0.000 1.015 110 V CA -0.589 61.696 62.300 -0.026 0.000 0.834 110 V CB 1.050 32.853 31.823 -0.033 0.000 1.009 110 V HN 0.340 nan 8.190 nan 0.000 0.428 111 L N 3.269 124.465 121.223 -0.044 0.000 2.371 111 L HA 0.521 4.860 4.340 -0.002 0.000 0.272 111 L C 0.678 177.500 176.870 -0.080 0.000 1.124 111 L CA 0.565 55.372 54.840 -0.054 0.000 0.816 111 L CB 1.579 43.608 42.059 -0.050 0.000 1.129 111 L HN 0.653 nan 8.230 nan 0.000 0.448 112 S N 1.501 117.158 115.700 -0.071 0.000 2.433 112 S HA 0.731 5.200 4.470 -0.002 0.000 0.310 112 S C 0.199 174.740 174.600 -0.099 0.000 1.097 112 S CA -0.229 57.925 58.200 -0.076 0.000 1.103 112 S CB 0.999 64.169 63.200 -0.051 0.000 0.992 112 S HN 0.696 nan 8.310 nan 0.000 0.469 113 A N 4.665 127.412 122.820 -0.122 0.000 2.616 113 A HA 0.458 4.777 4.320 -0.002 0.000 0.294 113 A C -0.302 177.215 177.584 -0.112 0.000 1.091 113 A CA -0.271 51.663 52.037 -0.172 0.000 0.971 113 A CB 0.233 19.090 19.000 -0.238 0.000 1.222 113 A HN 0.663 nan 8.150 nan 0.000 0.521 114 V N 1.974 121.860 119.914 -0.046 0.000 2.339 114 V HA 0.309 4.428 4.120 -0.002 0.000 0.261 114 V C -0.644 175.475 176.094 0.041 0.000 1.058 114 V CA -0.178 62.135 62.300 0.021 0.000 0.897 114 V CB 0.355 32.182 31.823 0.008 0.000 1.052 114 V HN 0.357 nan 8.190 nan 0.000 0.480 115 L N 4.552 125.857 121.223 0.137 0.000 2.334 115 L HA 0.675 5.014 4.340 -0.002 0.000 0.276 115 L C 0.367 177.322 176.870 0.142 0.000 1.014 115 L CA -0.037 54.905 54.840 0.169 0.000 0.815 115 L CB 1.883 44.092 42.059 0.250 0.000 1.268 115 L HN 0.501 nan 8.230 nan 0.000 0.428 116 T N 3.678 118.252 114.554 0.034 0.000 2.847 116 T HA 0.557 4.906 4.350 -0.002 0.000 0.291 116 T C -2.457 172.178 174.700 -0.107 0.000 0.998 116 T CA -0.877 61.164 62.100 -0.099 0.000 0.967 116 T CB 1.680 70.528 68.868 -0.032 0.000 0.954 116 T HN 0.380 nan 8.240 nan 0.000 0.441 117 P HA 0.322 nan 4.420 nan 0.000 0.282 117 P C 0.712 177.970 177.300 -0.071 0.000 1.249 117 P CA -0.474 62.566 63.100 -0.101 0.000 0.806 117 P CB 1.076 32.581 31.700 -0.325 0.000 0.984 118 H N 1.252 120.376 119.070 0.091 0.000 2.353 118 H HA -0.057 4.498 4.556 -0.002 0.000 0.298 118 H C 0.081 175.443 175.328 0.056 0.000 1.103 118 H CA 1.480 57.575 56.048 0.078 0.000 1.293 118 H CB 0.145 29.962 29.762 0.091 0.000 1.372 118 H HN 0.536 nan 8.280 nan 0.000 0.501 119 N N -1.317 117.493 118.700 0.183 0.000 2.369 119 N HA 0.190 4.929 4.740 -0.002 0.000 0.287 119 N C -1.913 173.563 175.510 -0.057 0.000 1.067 119 N CA -0.517 52.587 53.050 0.089 0.000 0.888 119 N CB 2.392 40.941 38.487 0.103 0.000 1.616 119 N HN 0.050 nan 8.380 nan 0.000 0.482 120 Y N 1.109 121.256 120.300 -0.256 0.000 2.274 120 Y HA 0.273 4.821 4.550 -0.003 0.000 0.323 120 Y C -0.900 174.974 175.900 -0.044 0.000 1.171 120 Y CA -0.382 57.453 58.100 -0.441 0.000 1.163 120 Y CB 0.611 38.784 38.460 -0.478 0.000 1.183 120 Y HN 0.786 nan 8.280 nan 0.000 0.424 121 H N 3.843 122.523 119.070 -0.649 0.000 2.487 121 H HA 0.132 4.689 4.556 0.001 0.000 0.290 121 H C -0.137 174.975 175.328 -0.362 0.000 1.081 121 H CA 0.054 55.924 56.048 -0.297 0.000 1.116 121 H CB 0.551 30.299 29.762 -0.022 0.000 1.560 121 H HN 0.704 nan 8.280 nan 0.000 0.548 122 D N 2.394 122.287 120.400 -0.845 0.000 2.697 122 D HA -0.146 4.494 4.640 -0.002 0.000 0.235 122 D C -0.314 175.973 176.300 -0.023 0.000 1.167 122 D CA 0.847 54.591 54.000 -0.427 0.000 0.656 122 D CB -0.668 40.147 40.800 0.026 0.000 1.025 122 D HN 0.508 nan 8.370 nan 0.000 0.419 123 S N -1.794 113.929 115.700 0.039 0.000 2.638 123 S HA 0.789 5.258 4.470 -0.002 0.000 0.298 123 S C 1.598 176.303 174.600 0.176 0.000 1.111 123 S CA -0.212 58.058 58.200 0.117 0.000 1.027 123 S CB 2.111 65.370 63.200 0.099 0.000 1.064 123 S HN 0.216 nan 8.310 nan 0.000 0.525 124 A N 1.674 124.561 122.820 0.111 0.000 1.881 124 A HA -0.234 4.085 4.320 -0.002 0.000 0.219 124 A C 1.901 179.572 177.584 0.146 0.000 1.215 124 A CA 2.413 54.508 52.037 0.098 0.000 0.648 124 A CB -1.513 17.505 19.000 0.031 0.000 0.832 124 A HN 0.945 nan 8.150 nan 0.000 0.455 125 E N -0.923 119.330 120.200 0.088 0.000 2.085 125 E HA -0.181 4.168 4.350 -0.002 0.000 0.194 125 E C 1.861 178.587 176.600 0.211 0.000 0.994 125 E CA 1.694 58.141 56.400 0.079 0.000 0.801 125 E CB -0.534 29.137 29.700 -0.049 0.000 0.743 125 E HN 0.874 nan 8.360 nan 0.000 0.453 126 H N -0.909 118.299 119.070 0.230 0.000 2.299 126 H HA -0.105 4.453 4.556 0.003 0.000 0.302 126 H C 2.225 177.967 175.328 0.690 0.000 1.078 126 H CA 1.357 57.650 56.048 0.408 0.000 1.323 126 H CB 0.053 29.934 29.762 0.198 0.000 1.381 126 H HN 0.188 nan 8.280 nan 0.000 0.498 127 H N 1.325 120.765 119.070 0.616 0.000 2.319 127 H HA -0.141 4.413 4.556 -0.003 0.000 0.299 127 H C 2.427 178.007 175.328 0.420 0.000 1.092 127 H CA 1.882 58.289 56.048 0.598 0.000 1.302 127 H CB -0.135 29.848 29.762 0.370 0.000 1.373 127 H HN 0.242 nan 8.280 nan 0.000 0.497 128 R N -0.672 120.129 120.500 0.501 0.000 2.091 128 R HA -0.175 4.164 4.340 -0.002 0.000 0.238 128 R C 2.443 178.921 176.300 0.297 0.000 1.136 128 R CA 1.710 58.000 56.100 0.318 0.000 0.959 128 R CB -0.575 29.831 30.300 0.176 0.000 0.856 128 R HN 0.303 nan 8.270 nan 0.000 0.437 129 F N 0.374 120.428 119.950 0.173 0.000 2.102 129 F HA -0.150 4.373 4.527 -0.008 0.000 0.298 129 F C 1.528 177.255 175.800 -0.121 0.000 1.105 129 F CA 1.593 59.572 58.000 -0.035 0.000 1.239 129 F CB -0.426 38.444 39.000 -0.217 0.000 0.991 129 F HN -0.048 nan 8.300 nan 0.000 0.474 130 F N -1.207 118.779 119.950 0.062 0.000 2.367 130 F HA -0.058 4.472 4.527 0.005 0.000 0.298 130 F C 2.178 177.823 175.800 -0.259 0.000 1.094 130 F CA 0.868 58.747 58.000 -0.202 0.000 1.409 130 F CB -0.956 37.822 39.000 -0.371 0.000 1.064 130 F HN 0.059 nan 8.300 nan 0.000 0.528 131 F N 1.596 121.495 119.950 -0.085 0.000 2.171 131 F HA -0.194 4.331 4.527 -0.003 0.000 0.300 131 F C 2.074 177.851 175.800 -0.038 0.000 1.090 131 F CA 1.805 59.772 58.000 -0.055 0.000 1.293 131 F CB -0.282 38.793 39.000 0.125 0.000 1.013 131 F HN -0.014 nan 8.300 nan 0.000 0.486 132 E N -1.268 119.000 120.200 0.114 0.000 2.051 132 E HA -0.219 4.130 4.350 -0.002 0.000 0.189 132 E C 2.109 178.648 176.600 -0.102 0.000 0.979 132 E CA 1.105 57.514 56.400 0.016 0.000 0.803 132 E CB -0.694 29.018 29.700 0.019 0.000 0.761 132 E HN 0.555 nan 8.360 nan 0.000 0.451 133 H N -0.510 118.351 119.070 -0.348 0.000 2.456 133 H HA -0.099 4.457 4.556 -0.001 0.000 0.296 133 H C 1.617 176.913 175.328 -0.053 0.000 1.079 133 H CA 0.810 56.684 56.048 -0.289 0.000 1.322 133 H CB 0.132 29.560 29.762 -0.557 0.000 1.388 133 H HN 0.115 nan 8.280 nan 0.000 0.538 134 F N 0.669 120.453 119.950 -0.275 0.000 2.234 134 F HA -0.174 4.351 4.527 -0.003 0.000 0.299 134 F C 2.994 178.633 175.800 -0.268 0.000 1.087 134 F CA 1.627 59.459 58.000 -0.280 0.000 1.340 134 F CB -0.746 38.074 39.000 -0.301 0.000 1.031 134 F HN 0.222 nan 8.300 nan 0.000 0.500 135 T N -2.264 112.218 114.554 -0.121 0.000 2.867 135 T HA -0.118 4.231 4.350 -0.002 0.000 0.268 135 T C 2.105 176.713 174.700 -0.153 0.000 1.057 135 T CA 1.607 63.629 62.100 -0.131 0.000 1.136 135 T CB -0.886 67.908 68.868 -0.123 0.000 0.874 135 T HN 0.042 nan 8.240 nan 0.000 0.466 136 V N 1.842 121.626 119.914 -0.216 0.000 2.343 136 V HA -0.106 4.013 4.120 -0.002 0.000 0.247 136 V C 2.917 178.846 176.094 -0.274 0.000 1.051 136 V CA 1.737 63.891 62.300 -0.243 0.000 1.036 136 V CB -0.488 31.136 31.823 -0.332 0.000 0.654 136 V HN 0.436 nan 8.190 nan 0.000 0.451 137 K N 0.703 120.868 120.400 -0.393 0.000 2.097 137 K HA -0.049 4.270 4.320 -0.002 0.000 0.205 137 K C 2.275 178.735 176.600 -0.233 0.000 1.050 137 K CA 1.436 57.513 56.287 -0.351 0.000 0.938 137 K CB -1.165 31.024 32.500 -0.518 0.000 0.718 137 K HN 0.515 nan 8.250 nan 0.000 0.442 138 G N 1.750 110.426 108.800 -0.206 0.000 2.440 138 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.218 138 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.218 138 G C 1.917 176.827 174.900 0.017 0.000 1.154 138 G CA 2.046 47.107 45.100 -0.064 0.000 0.767 138 G HN 0.472 nan 8.290 nan 0.000 0.552 139 K N 0.774 121.145 120.400 -0.049 0.000 2.155 139 K HA 0.085 4.404 4.320 -0.002 0.000 0.203 139 K C 2.154 178.729 176.600 -0.042 0.000 1.052 139 K CA 1.692 57.951 56.287 -0.047 0.000 0.948 139 K CB -0.559 31.903 32.500 -0.063 0.000 0.728 139 K HN 0.559 nan 8.250 nan 0.000 0.448 140 E N -0.196 119.969 120.200 -0.059 0.000 2.106 140 E HA -0.023 4.326 4.350 -0.002 0.000 0.192 140 E C 2.475 179.065 176.600 -0.018 0.000 0.984 140 E CA 0.773 57.143 56.400 -0.050 0.000 0.806 140 E CB -0.137 29.518 29.700 -0.075 0.000 0.750 140 E HN 0.597 nan 8.360 nan 0.000 0.458 141 A N 1.565 124.392 122.820 0.012 0.000 1.898 141 A HA -0.104 4.215 4.320 -0.002 0.000 0.216 141 A C 2.397 180.103 177.584 0.202 0.000 1.181 141 A CA 1.584 53.670 52.037 0.081 0.000 0.620 141 A CB -0.606 18.423 19.000 0.048 0.000 0.819 141 A HN 0.289 nan 8.150 nan 0.000 0.442 142 A N 0.024 122.954 122.820 0.183 0.000 1.883 142 A HA -0.210 4.109 4.320 -0.002 0.000 0.217 142 A C 2.266 179.782 177.584 -0.112 0.000 1.186 142 A CA 1.671 53.651 52.037 -0.095 0.000 0.624 142 A CB -0.528 18.296 19.000 -0.294 0.000 0.822 142 A HN 0.555 nan 8.150 nan 0.000 0.444 143 R N -0.656 119.801 120.500 -0.072 0.000 2.081 143 R HA -0.079 4.260 4.340 -0.002 0.000 0.235 143 R C 2.517 178.791 176.300 -0.044 0.000 1.131 143 R CA 1.173 57.233 56.100 -0.066 0.000 0.960 143 R CB -0.527 29.747 30.300 -0.044 0.000 0.856 143 R HN 0.528 nan 8.270 nan 0.000 0.436 144 A N 0.833 123.641 122.820 -0.019 0.000 1.883 144 A HA -0.245 4.074 4.320 -0.002 0.000 0.217 144 A C 2.450 180.030 177.584 -0.007 0.000 1.186 144 A CA 1.671 53.703 52.037 -0.008 0.000 0.624 144 A CB -1.140 17.858 19.000 -0.002 0.000 0.822 144 A HN 0.553 nan 8.150 nan 0.000 0.444 145 C N -1.059 118.244 119.300 0.005 0.000 2.413 145 C HA -0.080 4.379 4.460 -0.002 0.000 0.277 145 C C 2.712 177.652 174.990 -0.083 0.000 1.228 145 C CA 1.399 60.413 59.018 -0.006 0.000 1.731 145 C CB -1.394 26.385 27.740 0.066 0.000 2.042 145 C HN 0.420 nan 8.230 nan 0.000 0.468 146 V N 0.630 120.438 119.914 -0.177 0.000 2.287 146 V HA -0.228 3.891 4.120 -0.002 0.000 0.248 146 V C 2.411 178.498 176.094 -0.012 0.000 1.053 146 V CA 2.571 64.767 62.300 -0.173 0.000 1.027 146 V CB -0.842 30.869 31.823 -0.187 0.000 0.646 146 V HN 0.603 nan 8.190 nan 0.000 0.447 147 E N -0.535 119.656 120.200 -0.015 0.000 2.058 147 E HA -0.253 4.096 4.350 -0.002 0.000 0.194 147 E C 2.075 178.689 176.600 0.024 0.000 0.997 147 E CA 1.688 58.095 56.400 0.011 0.000 0.801 147 E CB -0.269 29.432 29.700 0.002 0.000 0.746 147 E HN 0.509 nan 8.360 nan 0.000 0.450 148 I N 0.697 121.278 120.570 0.019 0.000 2.286 148 I HA -0.224 3.945 4.170 -0.002 0.000 0.248 148 I C 1.813 177.957 176.117 0.045 0.000 1.115 148 I CA 1.259 62.576 61.300 0.027 0.000 1.392 148 I CB -0.021 37.992 38.000 0.022 0.000 1.065 148 I HN 0.110 nan 8.210 nan 0.000 0.418 149 L N -0.067 121.194 121.223 0.064 0.000 2.056 149 L HA -0.143 4.197 4.340 -0.002 0.000 0.207 149 L C 2.564 179.493 176.870 0.098 0.000 1.078 149 L CA 1.318 56.219 54.840 0.103 0.000 0.749 149 L CB -0.803 41.363 42.059 0.178 0.000 0.901 149 L HN 0.295 nan 8.230 nan 0.000 0.433 150 A N -0.360 122.517 122.820 0.095 0.000 2.014 150 A HA -0.030 4.289 4.320 -0.002 0.000 0.218 150 A C 2.457 180.071 177.584 0.050 0.000 1.163 150 A CA 1.338 53.422 52.037 0.078 0.000 0.652 150 A CB -0.440 18.607 19.000 0.078 0.000 0.808 150 A HN 0.391 nan 8.150 nan 0.000 0.449 151 A N -0.016 122.829 122.820 0.042 0.000 1.897 151 A HA -0.090 4.229 4.320 -0.002 0.000 0.215 151 A C 2.214 179.815 177.584 0.029 0.000 1.181 151 A CA 1.311 53.366 52.037 0.030 0.000 0.620 151 A CB -0.402 18.613 19.000 0.024 0.000 0.821 151 A HN 0.503 nan 8.150 nan 0.000 0.443 152 R N -0.646 119.874 120.500 0.034 0.000 2.120 152 R HA -0.147 4.192 4.340 -0.002 0.000 0.234 152 R C 2.127 178.444 176.300 0.029 0.000 1.123 152 R CA 1.414 57.532 56.100 0.031 0.000 0.975 152 R CB -0.204 30.118 30.300 0.036 0.000 0.866 152 R HN 0.652 nan 8.270 nan 0.000 0.446 153 E N 1.366 121.586 120.200 0.034 0.000 2.209 153 E HA -0.193 4.156 4.350 -0.002 0.000 0.196 153 E C 1.115 177.727 176.600 0.020 0.000 0.993 153 E CA 1.528 57.944 56.400 0.028 0.000 0.819 153 E CB 0.108 29.828 29.700 0.033 0.000 0.745 153 E HN 0.203 nan 8.360 nan 0.000 0.477 154 K N -0.287 120.125 120.400 0.020 0.000 2.361 154 K HA 0.143 4.462 4.320 -0.002 0.000 0.196 154 K C 0.185 176.793 176.600 0.013 0.000 1.039 154 K CA 0.054 56.350 56.287 0.015 0.000 1.001 154 K CB 0.233 32.743 32.500 0.015 0.000 0.795 154 K HN 0.195 nan 8.250 nan 0.000 0.495 155 I N 1.966 122.544 120.570 0.014 0.000 2.533 155 I HA -0.029 4.140 4.170 -0.002 0.000 0.284 155 I C 0.629 176.751 176.117 0.009 0.000 1.109 155 I CA -0.286 61.021 61.300 0.011 0.000 1.412 155 I CB 1.100 39.107 38.000 0.012 0.000 1.396 155 I HN 0.068 nan 8.210 nan 0.000 0.543 156 A N 6.732 129.557 122.820 0.008 0.000 2.958 156 A HA 0.451 4.770 4.320 -0.002 0.000 0.247 156 A C 1.114 178.701 177.584 0.006 0.000 1.679 156 A CA -0.101 51.940 52.037 0.006 0.000 1.345 156 A CB -0.860 18.143 19.000 0.005 0.000 1.013 156 A HN 0.859 nan 8.150 nan 0.000 0.641 157 A N 0.000 122.824 122.820 0.007 0.000 2.254 157 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 157 A CA 0.000 52.041 52.037 0.006 0.000 0.836 157 A CB 0.000 19.005 19.000 0.008 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486