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 3kgz_1_A DATA FIRST_RESID 18 DATA SEQUENCE SLRAQTAPGR WDGVAVMPYK QTAEAPFQDV SRQLLFADPN LACEWRYFEV DATA SEQUENCE DEGGYSTLER HAHVHAVMIH RGHGQCLVGE TISDVAQGDL VFIPPMTWHQ DATA SEQUENCE FRANRGDCLG FLCVVNAARD RPQLPTADDL AELRKDERIA DFIRT 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 18 S HA 0.000 nan 4.470 nan 0.000 0.327 18 S C 0.000 174.598 174.600 -0.004 0.000 1.055 18 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 18 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 19 L N 1.511 122.724 121.223 -0.017 0.000 2.385 19 L HA 0.802 5.142 4.340 0.000 0.000 0.273 19 L C -0.812 176.036 176.870 -0.038 0.000 0.990 19 L CA -0.376 54.454 54.840 -0.016 0.000 0.821 19 L CB 1.716 43.775 42.059 0.001 0.000 1.279 19 L HN 0.877 nan 8.230 nan 0.000 0.412 20 R N 4.507 124.975 120.500 -0.054 0.000 2.412 20 R HA 0.726 5.066 4.340 0.000 0.000 0.304 20 R C -0.673 175.661 176.300 0.057 0.000 1.066 20 R CA -0.592 55.483 56.100 -0.043 0.000 0.923 20 R CB 1.684 31.895 30.300 -0.148 0.000 1.156 20 R HN 0.816 nan 8.270 nan 0.000 0.513 21 A N 2.582 125.442 122.820 0.067 0.000 2.371 21 A HA 0.120 4.440 4.320 0.000 0.000 0.257 21 A C 0.010 177.663 177.584 0.115 0.000 1.089 21 A CA -0.290 51.799 52.037 0.086 0.000 0.794 21 A CB 0.566 19.582 19.000 0.028 0.000 1.029 21 A HN 0.714 nan 8.150 nan 0.000 0.488 22 Q N 0.322 120.161 119.800 0.065 0.000 2.337 22 Q HA 0.245 4.585 4.340 0.000 0.000 0.270 22 Q C 1.065 176.945 176.000 -0.199 0.000 1.002 22 Q CA 0.880 56.530 55.803 -0.256 0.000 0.888 22 Q CB 0.585 29.129 28.738 -0.322 0.000 1.222 22 Q HN 0.854 nan 8.270 nan 0.000 0.400 23 T N 0.136 114.529 114.554 -0.269 0.000 2.969 23 T HA 0.609 4.959 4.350 0.000 0.000 0.250 23 T C 0.179 174.770 174.700 -0.182 0.000 1.021 23 T CA 0.199 62.198 62.100 -0.169 0.000 1.003 23 T CB 0.618 69.415 68.868 -0.119 0.000 1.040 23 T HN 0.576 nan 8.240 nan 0.000 0.492 24 A N 1.071 123.730 122.820 -0.268 0.000 2.564 24 A HA 0.721 5.041 4.320 0.000 0.000 0.291 24 A C -3.263 174.131 177.584 -0.317 0.000 1.102 24 A CA -1.668 50.234 52.037 -0.225 0.000 0.660 24 A CB 0.274 19.174 19.000 -0.166 0.000 1.283 24 A HN 0.012 nan 8.150 nan 0.000 0.430 25 P HA 0.319 nan 4.420 nan 0.000 0.262 25 P C 0.886 178.000 177.300 -0.311 0.000 1.199 25 P CA 2.366 65.311 63.100 -0.258 0.000 0.763 25 P CB 0.463 32.071 31.700 -0.154 0.000 0.790 26 G N 2.380 110.873 108.800 -0.512 0.000 2.160 26 G HA2 -0.231 3.729 3.960 0.000 0.000 0.251 26 G HA3 -0.231 3.729 3.960 0.000 0.000 0.251 26 G C -0.023 174.396 174.900 -0.801 0.000 1.008 26 G CA -0.347 44.289 45.100 -0.773 0.000 0.724 26 G HN 0.542 nan 8.290 nan 0.000 0.514 27 R N -0.927 118.952 120.500 -1.035 0.000 2.621 27 R HA 0.587 4.927 4.340 0.000 0.000 0.284 27 R C -0.917 174.941 176.300 -0.736 0.000 0.998 27 R CA -0.600 55.141 56.100 -0.598 0.000 0.895 27 R CB 1.424 31.553 30.300 -0.285 0.000 1.195 27 R HN 0.306 nan 8.270 nan 0.000 0.450 28 W N 0.734 121.947 121.300 -0.146 0.000 3.022 28 W HA 0.148 4.808 4.660 0.000 0.000 0.335 28 W C -0.175 176.268 176.519 -0.126 0.000 1.133 28 W CA -0.793 56.462 57.345 -0.149 0.000 1.219 28 W CB 1.993 31.328 29.460 -0.207 0.000 1.409 28 W HN 0.495 nan 8.180 nan 0.000 0.507 29 D N 0.326 120.784 120.400 0.096 0.000 2.487 29 D HA 0.282 4.922 4.640 0.000 0.000 0.243 29 D C 1.217 177.525 176.300 0.013 0.000 1.154 29 D CA 2.288 56.306 54.000 0.029 0.000 0.876 29 D CB 0.562 41.368 40.800 0.010 0.000 1.161 29 D HN 0.670 nan 8.370 nan 0.000 0.478 30 G N 2.314 111.106 108.800 -0.013 0.000 2.143 30 G HA2 -0.181 3.779 3.960 0.000 0.000 0.248 30 G HA3 -0.181 3.779 3.960 0.000 0.000 0.248 30 G C -0.036 174.822 174.900 -0.070 0.000 0.991 30 G CA 0.276 45.349 45.100 -0.046 0.000 0.689 30 G HN 0.610 nan 8.290 nan 0.000 0.522 31 V N 0.397 120.289 119.914 -0.036 0.000 2.487 31 V HA 0.810 4.930 4.120 0.000 0.000 0.298 31 V C 0.532 176.612 176.094 -0.024 0.000 1.028 31 V CA -0.473 61.788 62.300 -0.064 0.000 0.860 31 V CB 1.671 33.448 31.823 -0.077 0.000 0.991 31 V HN 1.116 nan 8.190 nan 0.000 0.427 32 A N 4.595 127.381 122.820 -0.057 0.000 2.301 32 A HA 0.709 5.029 4.320 0.000 0.000 0.298 32 A C -0.216 177.340 177.584 -0.046 0.000 1.185 32 A CA -0.395 51.614 52.037 -0.047 0.000 0.830 32 A CB 0.814 19.777 19.000 -0.062 0.000 1.112 32 A HN 0.707 nan 8.150 nan 0.000 0.508 33 V N 3.819 123.719 119.914 -0.024 0.000 2.508 33 V HA 0.163 4.283 4.120 0.000 0.000 0.281 33 V C 0.355 176.405 176.094 -0.074 0.000 1.041 33 V CA 0.642 62.925 62.300 -0.027 0.000 1.016 33 V CB 0.478 32.303 31.823 0.005 0.000 0.984 33 V HN 0.875 nan 8.190 nan 0.000 0.478 34 M N 7.658 127.180 119.600 -0.130 0.000 2.065 34 M HA 0.352 4.832 4.480 0.000 0.000 0.332 34 M C -2.656 173.497 176.300 -0.244 0.000 0.988 34 M CA -1.604 53.585 55.300 -0.184 0.000 0.944 34 M CB 1.540 33.998 32.600 -0.238 0.000 1.357 34 M HN 0.362 nan 8.290 nan 0.000 0.388 35 P HA 0.002 nan 4.420 nan 0.000 0.268 35 P C -1.183 176.017 177.300 -0.168 0.000 1.205 35 P CA 0.078 63.111 63.100 -0.112 0.000 0.771 35 P CB 0.274 31.964 31.700 -0.018 0.000 0.858 36 Y N 1.726 121.974 120.300 -0.086 0.000 2.496 36 Y HA 0.034 4.584 4.550 0.000 0.000 0.334 36 Y C 1.486 177.425 175.900 0.065 0.000 1.080 36 Y CA 0.128 58.146 58.100 -0.137 0.000 1.355 36 Y CB 0.120 38.224 38.460 -0.595 0.000 1.193 36 Y HN 0.293 nan 8.280 nan 0.000 0.523 37 K N 2.298 122.848 120.400 0.251 0.000 2.379 37 K HA 0.165 4.485 4.320 0.000 0.000 0.284 37 K C -0.488 176.322 176.600 0.350 0.000 1.044 37 K CA -0.727 55.701 56.287 0.236 0.000 0.974 37 K CB 0.642 33.231 32.500 0.148 0.000 0.962 37 K HN 0.436 nan 8.250 nan 0.000 0.474 38 Q N 3.217 123.168 119.800 0.252 0.000 2.389 38 Q HA 0.051 4.391 4.340 0.000 0.000 0.244 38 Q C -0.566 175.457 176.000 0.037 0.000 1.056 38 Q CA -0.055 55.849 55.803 0.168 0.000 0.908 38 Q CB 0.632 29.441 28.738 0.119 0.000 1.273 38 Q HN 0.795 nan 8.270 nan 0.000 0.471 39 T N -0.220 114.312 114.554 -0.036 0.000 2.824 39 T HA 0.598 4.948 4.350 0.000 0.000 0.277 39 T C 1.123 175.772 174.700 -0.086 0.000 0.975 39 T CA -0.169 61.905 62.100 -0.044 0.000 0.966 39 T CB 1.226 70.077 68.868 -0.028 0.000 1.054 39 T HN 0.510 nan 8.240 nan 0.000 0.533 40 A N 0.443 123.231 122.820 -0.054 0.000 1.933 40 A HA 0.184 4.504 4.320 0.000 0.000 0.218 40 A C 2.392 179.932 177.584 -0.073 0.000 1.175 40 A CA 1.782 53.788 52.037 -0.053 0.000 0.628 40 A CB -1.578 17.404 19.000 -0.030 0.000 0.814 40 A HN 1.174 nan 8.150 nan 0.000 0.444 41 E N -0.485 119.668 120.200 -0.078 0.000 2.465 41 E HA 0.604 4.954 4.350 0.000 0.000 0.191 41 E C 0.692 177.207 176.600 -0.141 0.000 1.053 41 E CA 0.384 56.735 56.400 -0.081 0.000 0.869 41 E CB -0.916 28.756 29.700 -0.047 0.000 0.977 41 E HN 1.004 nan 8.360 nan 0.000 0.483 42 A N 2.210 124.876 122.820 -0.256 0.000 2.546 42 A HA 0.394 4.714 4.320 0.000 0.000 0.243 42 A C -1.166 176.144 177.584 -0.457 0.000 1.063 42 A CA -0.320 51.388 52.037 -0.549 0.000 0.757 42 A CB 0.311 18.688 19.000 -1.039 0.000 0.991 42 A HN 0.212 nan 8.150 nan 0.000 0.503 43 P HA 0.157 nan 4.420 nan 0.000 0.255 43 P C -0.520 176.878 177.300 0.164 0.000 1.301 43 P CA 0.332 63.411 63.100 -0.034 0.000 0.817 43 P CB -0.461 31.267 31.700 0.046 0.000 1.259 44 F N -1.892 118.122 119.950 0.106 0.000 2.640 44 F HA 0.807 5.334 4.527 0.000 0.000 0.324 44 F C -0.648 174.935 175.800 -0.362 0.000 1.077 44 F CA -1.757 56.216 58.000 -0.045 0.000 0.965 44 F CB 1.129 40.060 39.000 -0.114 0.000 1.351 44 F HN -0.307 nan 8.300 nan 0.000 0.487 45 Q N 0.746 120.301 119.800 -0.408 0.000 2.263 45 Q HA 0.301 4.641 4.340 0.000 0.000 0.262 45 Q C -1.732 174.184 176.000 -0.141 0.000 0.984 45 Q CA -0.548 55.018 55.803 -0.395 0.000 0.813 45 Q CB 1.408 29.617 28.738 -0.880 0.000 1.299 45 Q HN 0.797 nan 8.270 nan 0.000 0.428 46 D N 1.326 121.747 120.400 0.035 0.000 2.746 46 D HA -0.130 4.510 4.640 0.000 0.000 0.241 46 D C -1.196 175.142 176.300 0.064 0.000 1.140 46 D CA 0.816 54.844 54.000 0.047 0.000 0.707 46 D CB -1.079 39.722 40.800 0.001 0.000 1.034 46 D HN 0.219 nan 8.370 nan 0.000 0.423 47 V N 0.032 120.014 119.914 0.114 0.000 2.680 47 V HA 0.770 4.890 4.120 0.000 0.000 0.309 47 V C 0.487 176.698 176.094 0.195 0.000 1.052 47 V CA -0.394 61.982 62.300 0.128 0.000 0.908 47 V CB 2.318 34.185 31.823 0.073 0.000 1.001 47 V HN 0.389 nan 8.190 nan 0.000 0.431 48 S N 4.102 119.873 115.700 0.118 0.000 2.632 48 S HA 0.897 5.367 4.470 0.000 0.000 0.289 48 S C -0.918 173.629 174.600 -0.088 0.000 1.115 48 S CA -1.030 57.158 58.200 -0.020 0.000 0.889 48 S CB 2.619 65.794 63.200 -0.042 0.000 1.116 48 S HN 0.950 nan 8.310 nan 0.000 0.486 49 R N 0.578 120.901 120.500 -0.294 0.000 2.725 49 R HA 0.629 4.969 4.340 0.000 0.000 0.277 49 R C -1.536 174.555 176.300 -0.349 0.000 0.987 49 R CA -0.827 54.978 56.100 -0.493 0.000 0.901 49 R CB 1.409 31.337 30.300 -0.619 0.000 1.207 49 R HN 0.762 nan 8.270 nan 0.000 0.463 50 Q N 1.887 121.492 119.800 -0.325 0.000 2.372 50 Q HA 0.373 4.713 4.340 0.000 0.000 0.273 50 Q C -1.260 174.563 176.000 -0.295 0.000 1.078 50 Q CA -1.105 54.572 55.803 -0.210 0.000 0.806 50 Q CB 2.871 31.595 28.738 -0.023 0.000 1.332 50 Q HN 0.402 nan 8.270 nan 0.000 0.435 51 L N 4.850 125.908 121.223 -0.275 0.000 2.255 51 L HA 0.257 4.598 4.340 0.000 0.000 0.289 51 L C -0.027 176.602 176.870 -0.401 0.000 1.046 51 L CA 0.333 55.010 54.840 -0.271 0.000 0.816 51 L CB 0.382 42.322 42.059 -0.197 0.000 1.197 51 L HN 0.882 nan 8.230 nan 0.000 0.427 52 L N 5.805 126.732 121.223 -0.493 0.000 2.145 52 L HA 0.149 4.489 4.340 0.000 0.000 0.201 52 L C -0.156 176.099 176.870 -1.025 0.000 1.075 52 L CA 0.909 55.206 54.840 -0.905 0.000 0.773 52 L CB -0.038 41.343 42.059 -1.130 0.000 0.936 52 L HN 0.405 nan 8.230 nan 0.000 0.451 53 F N -0.451 119.333 119.950 -0.278 0.000 2.574 53 F HA 0.682 5.209 4.527 0.000 0.000 0.313 53 F C -0.298 175.481 175.800 -0.035 0.000 1.130 53 F CA -0.741 57.173 58.000 -0.143 0.000 0.936 53 F CB 1.799 40.760 39.000 -0.065 0.000 1.219 53 F HN -0.214 nan 8.300 nan 0.000 0.445 54 A N 2.570 125.470 122.820 0.133 0.000 2.540 54 A HA 0.694 5.014 4.320 0.000 0.000 0.297 54 A C -2.056 175.568 177.584 0.068 0.000 1.056 54 A CA -0.510 51.581 52.037 0.090 0.000 0.700 54 A CB 1.957 20.977 19.000 0.032 0.000 1.280 54 A HN 0.765 nan 8.150 nan 0.000 0.398 55 D N 1.749 122.186 120.400 0.061 0.000 2.717 55 D HA 0.595 5.235 4.640 0.000 0.000 0.223 55 D C -2.166 174.151 176.300 0.029 0.000 1.240 55 D CA -0.936 53.090 54.000 0.044 0.000 0.801 55 D CB 2.092 42.928 40.800 0.059 0.000 1.556 55 D HN 0.111 nan 8.370 nan 0.000 0.462 56 P HA -0.058 nan 4.420 nan 0.000 0.218 56 P C 0.424 177.731 177.300 0.012 0.000 1.148 56 P CA 0.836 63.942 63.100 0.011 0.000 0.822 56 P CB 0.199 31.903 31.700 0.007 0.000 0.784 57 N N -1.067 117.642 118.700 0.014 0.000 2.322 57 N HA 0.068 4.808 4.740 0.000 0.000 0.194 57 N C 0.017 175.534 175.510 0.012 0.000 1.126 57 N CA 0.048 53.104 53.050 0.011 0.000 0.845 57 N CB 0.182 38.675 38.487 0.009 0.000 0.976 57 N HN 0.163 nan 8.380 nan 0.000 0.475 58 L N 0.488 121.723 121.223 0.020 0.000 2.313 58 L HA 0.484 4.824 4.340 0.000 0.000 0.283 58 L C 0.944 177.826 176.870 0.020 0.000 1.013 58 L CA -0.403 54.450 54.840 0.021 0.000 0.816 58 L CB 1.444 43.528 42.059 0.042 0.000 1.236 58 L HN -0.083 nan 8.230 nan 0.000 0.419 59 A N 3.379 126.205 122.820 0.009 0.000 2.168 59 A HA 0.125 4.445 4.320 0.000 0.000 0.215 59 A C 0.725 178.313 177.584 0.007 0.000 1.152 59 A CA 0.505 52.545 52.037 0.005 0.000 0.716 59 A CB -0.577 18.422 19.000 -0.002 0.000 0.794 59 A HN 0.652 nan 8.150 nan 0.000 0.465 60 C N -1.144 118.168 119.300 0.020 0.000 2.771 60 C HA 0.627 5.087 4.460 0.000 0.000 0.333 60 C C -0.184 174.852 174.990 0.077 0.000 1.267 60 C CA -0.906 58.130 59.018 0.030 0.000 1.721 60 C CB 1.584 29.332 27.740 0.015 0.000 2.222 60 C HN 0.572 nan 8.230 nan 0.000 0.485 61 E N 0.405 120.662 120.200 0.095 0.000 2.183 61 E HA 0.321 4.671 4.350 0.000 0.000 0.271 61 E C -1.539 175.216 176.600 0.258 0.000 0.919 61 E CA -0.370 56.122 56.400 0.154 0.000 0.781 61 E CB 1.640 31.396 29.700 0.095 0.000 1.140 61 E HN 0.571 nan 8.360 nan 0.000 0.402 62 W N 4.407 125.756 121.300 0.082 0.000 2.475 62 W HA 0.390 5.050 4.660 -0.000 0.000 0.320 62 W C -0.976 175.549 176.519 0.010 0.000 1.022 62 W CA -0.938 56.468 57.345 0.101 0.000 1.240 62 W CB 0.756 30.330 29.460 0.190 0.000 1.328 62 W HN 0.535 nan 8.180 nan 0.000 0.439 63 R N 3.527 124.247 120.500 0.366 0.000 2.892 63 R HA 0.474 4.814 4.340 0.000 0.000 0.265 63 R C -1.717 174.605 176.300 0.037 0.000 1.025 63 R CA -1.112 54.982 56.100 -0.009 0.000 0.982 63 R CB 2.893 33.025 30.300 -0.280 0.000 1.185 63 R HN 0.367 nan 8.270 nan 0.000 0.484 64 Y N 1.155 121.253 120.300 -0.336 0.000 2.350 64 Y HA 0.464 5.014 4.550 0.000 0.000 0.338 64 Y C -1.679 173.949 175.900 -0.454 0.000 0.961 64 Y CA -1.012 56.944 58.100 -0.240 0.000 1.100 64 Y CB 0.878 39.290 38.460 -0.080 0.000 1.179 64 Y HN 0.393 nan 8.280 nan 0.000 0.454 65 F N 4.369 123.684 119.950 -1.058 0.000 2.458 65 F HA 0.439 4.966 4.527 0.000 0.000 0.336 65 F C -0.154 174.881 175.800 -1.275 0.000 1.114 65 F CA -0.692 56.678 58.000 -1.050 0.000 0.987 65 F CB 1.826 40.050 39.000 -1.294 0.000 1.130 65 F HN 0.500 nan 8.300 nan 0.000 0.458 66 E N 2.642 122.514 120.200 -0.546 0.000 2.191 66 E HA 0.578 4.928 4.350 0.000 0.000 0.263 66 E C -1.782 174.778 176.600 -0.068 0.000 0.881 66 E CA -0.627 55.587 56.400 -0.310 0.000 0.757 66 E CB 1.742 31.377 29.700 -0.108 0.000 1.147 66 E HN 0.411 nan 8.360 nan 0.000 0.414 67 V N 4.569 124.489 119.914 0.011 0.000 2.347 67 V HA 0.190 4.310 4.120 0.000 0.000 0.280 67 V C -0.163 175.972 176.094 0.068 0.000 1.021 67 V CA -0.955 61.388 62.300 0.073 0.000 0.847 67 V CB 1.292 33.208 31.823 0.156 0.000 0.990 67 V HN 0.736 nan 8.190 nan 0.000 0.444 68 D N 2.863 123.293 120.400 0.049 0.000 2.378 68 D HA 0.034 4.674 4.640 0.000 0.000 0.238 68 D C 0.646 176.970 176.300 0.040 0.000 1.180 68 D CA -0.065 53.961 54.000 0.043 0.000 0.895 68 D CB 0.615 41.433 40.800 0.031 0.000 1.192 68 D HN 0.548 nan 8.370 nan 0.000 0.438 69 E N 0.415 120.635 120.200 0.034 0.000 2.652 69 E HA -0.021 4.329 4.350 0.000 0.000 0.255 69 E C 0.944 177.557 176.600 0.023 0.000 0.952 69 E CA 1.002 57.416 56.400 0.024 0.000 0.947 69 E CB 0.136 29.848 29.700 0.019 0.000 0.912 69 E HN 0.684 nan 8.360 nan 0.000 0.489 70 G N 2.932 111.748 108.800 0.028 0.000 2.176 70 G HA2 -0.252 3.708 3.960 0.000 0.000 0.253 70 G HA3 -0.252 3.708 3.960 0.000 0.000 0.253 70 G C 0.585 175.516 174.900 0.052 0.000 0.979 70 G CA 0.398 45.520 45.100 0.037 0.000 0.641 70 G HN 0.864 nan 8.290 nan 0.000 0.530 71 G N -0.646 108.170 108.800 0.026 0.000 2.543 71 G HA2 0.819 4.779 3.960 0.000 0.000 0.290 71 G HA3 0.819 4.779 3.960 0.000 0.000 0.290 71 G C -0.429 174.509 174.900 0.064 0.000 1.310 71 G CA -0.208 44.852 45.100 -0.067 0.000 1.025 71 G HN 1.466 nan 8.290 nan 0.000 0.502 72 Y N -2.256 118.101 120.300 0.094 0.000 2.592 72 Y HA 0.648 5.199 4.550 0.000 0.000 0.334 72 Y C 0.017 176.009 175.900 0.154 0.000 1.136 72 Y CA -1.343 56.822 58.100 0.107 0.000 1.042 72 Y CB 0.503 38.980 38.460 0.028 0.000 1.325 72 Y HN 0.763 nan 8.280 nan 0.000 0.457 73 S N 0.029 115.955 115.700 0.376 0.000 2.681 73 S HA 0.510 4.980 4.470 0.000 0.000 0.270 73 S C 0.101 174.895 174.600 0.324 0.000 1.209 73 S CA -0.096 58.263 58.200 0.266 0.000 0.988 73 S CB 1.226 64.576 63.200 0.249 0.000 1.006 73 S HN 1.183 nan 8.310 nan 0.000 0.558 74 T N 0.439 115.125 114.554 0.219 0.000 2.884 74 T HA 0.327 4.677 4.350 0.000 0.000 0.298 74 T C -0.168 174.600 174.700 0.114 0.000 0.998 74 T CA -0.786 61.443 62.100 0.216 0.000 1.124 74 T CB 0.071 69.075 68.868 0.225 0.000 0.931 74 T HN 0.642 nan 8.240 nan 0.000 0.531 75 L N 5.011 126.279 121.223 0.074 0.000 2.477 75 L HA 0.410 4.750 4.340 0.000 0.000 0.272 75 L C 0.190 177.111 176.870 0.085 0.000 1.157 75 L CA 0.731 55.582 54.840 0.018 0.000 0.889 75 L CB -0.656 41.368 42.059 -0.058 0.000 1.158 75 L HN 0.965 nan 8.230 nan 0.000 0.473 76 E N 4.741 124.971 120.200 0.049 0.000 2.439 76 E HA 0.712 5.062 4.350 0.000 0.000 0.279 76 E C -1.534 174.906 176.600 -0.268 0.000 1.077 76 E CA -1.248 55.208 56.400 0.092 0.000 0.849 76 E CB 1.399 31.106 29.700 0.011 0.000 1.408 76 E HN 0.628 nan 8.360 nan 0.000 0.457 77 R N -0.126 120.079 120.500 -0.492 0.000 2.752 77 R HA 0.745 5.085 4.340 0.000 0.000 0.271 77 R C -1.544 174.376 176.300 -0.634 0.000 1.026 77 R CA -0.922 54.693 56.100 -0.808 0.000 0.901 77 R CB 1.557 31.179 30.300 -1.130 0.000 1.243 77 R HN 0.869 nan 8.270 nan 0.000 0.463 78 H N -1.917 116.979 119.070 -0.290 0.000 3.005 78 H HA 0.486 5.042 4.556 0.000 0.000 0.311 78 H C -0.259 174.905 175.328 -0.273 0.000 1.366 78 H CA -0.462 55.428 56.048 -0.262 0.000 1.210 78 H CB 0.971 30.541 29.762 -0.320 0.000 1.894 78 H HN 0.738 nan 8.280 nan 0.000 0.520 79 A N 0.499 123.325 122.820 0.010 0.000 1.933 79 A HA -0.108 4.212 4.320 0.000 0.000 0.218 79 A C 0.921 178.526 177.584 0.035 0.000 1.175 79 A CA 1.399 53.436 52.037 -0.000 0.000 0.628 79 A CB -1.296 17.718 19.000 0.023 0.000 0.814 79 A HN 0.851 nan 8.150 nan 0.000 0.444 80 H N -0.092 119.009 119.070 0.052 0.000 2.815 80 H HA 0.402 4.958 4.556 0.000 0.000 0.350 80 H C 0.075 175.358 175.328 -0.075 0.000 1.080 80 H CA -0.031 55.980 56.048 -0.061 0.000 1.433 80 H CB 0.400 30.048 29.762 -0.189 0.000 1.432 80 H HN 0.265 nan 8.280 nan 0.000 0.592 81 V N 1.493 121.396 119.914 -0.018 0.000 2.997 81 V HA 0.311 4.431 4.120 0.000 0.000 0.311 81 V C -0.168 175.800 176.094 -0.209 0.000 1.066 81 V CA -0.793 61.395 62.300 -0.188 0.000 1.039 81 V CB 1.568 33.310 31.823 -0.134 0.000 1.081 81 V HN 0.829 nan 8.190 nan 0.000 0.467 82 H N 1.596 120.530 119.070 -0.226 0.000 2.489 82 H HA 0.751 5.307 4.556 0.000 0.000 0.343 82 H C -0.227 175.040 175.328 -0.101 0.000 1.086 82 H CA 0.108 56.098 56.048 -0.096 0.000 1.198 82 H CB 1.910 31.605 29.762 -0.113 0.000 1.490 82 H HN 1.090 nan 8.280 nan 0.000 0.504 83 A N 3.968 126.916 122.820 0.213 0.000 2.258 83 A HA 0.538 4.858 4.320 0.000 0.000 0.316 83 A C -0.509 177.174 177.584 0.164 0.000 1.279 83 A CA -0.543 51.628 52.037 0.223 0.000 0.876 83 A CB 0.429 19.532 19.000 0.173 0.000 1.170 83 A HN 0.378 nan 8.150 nan 0.000 0.520 84 V N 3.818 123.828 119.914 0.161 0.000 2.604 84 V HA 0.581 4.701 4.120 0.000 0.000 0.305 84 V C -0.155 176.041 176.094 0.170 0.000 1.043 84 V CA -0.411 61.983 62.300 0.156 0.000 0.888 84 V CB 1.803 33.660 31.823 0.057 0.000 0.995 84 V HN 0.970 nan 8.190 nan 0.000 0.429 85 M N 5.564 125.299 119.600 0.226 0.000 2.197 85 M HA 0.548 5.028 4.480 0.000 0.000 0.301 85 M C -1.221 175.281 176.300 0.337 0.000 0.987 85 M CA -0.724 54.723 55.300 0.245 0.000 0.921 85 M CB 1.278 34.017 32.600 0.231 0.000 1.569 85 M HN 0.426 nan 8.290 nan 0.000 0.431 86 I N 4.390 125.140 120.570 0.299 0.000 2.618 86 I HA -0.027 4.143 4.170 0.000 0.000 0.284 86 I C 0.680 177.038 176.117 0.401 0.000 1.146 86 I CA 0.620 62.132 61.300 0.354 0.000 1.425 86 I CB 0.095 38.260 38.000 0.277 0.000 1.383 86 I HN 0.870 nan 8.210 nan 0.000 0.562 87 H N 6.384 125.673 119.070 0.366 0.000 2.695 87 H HA 0.337 4.893 4.556 0.000 0.000 0.267 87 H C 0.446 175.931 175.328 0.263 0.000 0.973 87 H CA 0.476 56.725 56.048 0.335 0.000 1.223 87 H CB 0.719 30.754 29.762 0.456 0.000 1.442 87 H HN 0.620 nan 8.280 nan 0.000 0.478 88 R N -0.171 120.489 120.500 0.267 0.000 2.626 88 R HA 0.433 4.773 4.340 0.000 0.000 0.274 88 R C -0.194 176.228 176.300 0.204 0.000 1.031 88 R CA -0.025 56.160 56.100 0.141 0.000 0.898 88 R CB 1.400 31.819 30.300 0.199 0.000 1.222 88 R HN 0.533 nan 8.270 nan 0.000 0.455 89 G N 2.555 111.458 108.800 0.171 0.000 2.575 89 G HA2 -0.287 3.673 3.960 0.000 0.000 0.267 89 G HA3 -0.287 3.673 3.960 0.000 0.000 0.267 89 G C -0.995 174.104 174.900 0.331 0.000 1.264 89 G CA 0.492 45.735 45.100 0.239 0.000 0.935 89 G HN 1.126 nan 8.290 nan 0.000 0.568 90 H N -1.372 117.778 119.070 0.133 0.000 2.967 90 H HA 0.722 5.279 4.556 0.000 0.000 0.318 90 H C 0.210 175.628 175.328 0.150 0.000 1.375 90 H CA 0.264 56.395 56.048 0.139 0.000 1.132 90 H CB 1.191 31.016 29.762 0.106 0.000 1.848 90 H HN 2.334 nan 8.280 nan 0.000 0.524 91 G N -0.053 108.822 108.800 0.126 0.000 2.393 91 G HA2 0.374 4.334 3.960 0.000 0.000 0.264 91 G HA3 0.374 4.334 3.960 0.000 0.000 0.264 91 G C -1.873 173.133 174.900 0.176 0.000 1.221 91 G CA -0.726 44.438 45.100 0.106 0.000 0.912 91 G HN 0.670 nan 8.290 nan 0.000 0.483 92 Q N -1.211 118.716 119.800 0.211 0.000 2.416 92 Q HA 0.581 4.921 4.340 0.000 0.000 0.281 92 Q C -1.044 175.060 176.000 0.174 0.000 1.067 92 Q CA -0.837 55.092 55.803 0.210 0.000 0.809 92 Q CB 2.951 31.901 28.738 0.354 0.000 1.418 92 Q HN 1.128 nan 8.270 nan 0.000 0.411 93 C N -0.428 118.822 119.300 -0.083 0.000 2.802 93 C HA 0.861 5.321 4.460 0.000 0.000 0.307 93 C C -1.001 173.688 174.990 -0.501 0.000 1.222 93 C CA -1.041 57.746 59.018 -0.384 0.000 1.580 93 C CB 0.417 27.596 27.740 -0.935 0.000 2.119 93 C HN 0.874 nan 8.230 nan 0.000 0.479 94 L N 2.902 123.826 121.223 -0.498 0.000 2.272 94 L HA 0.800 5.141 4.340 0.000 0.000 0.289 94 L C -0.681 176.024 176.870 -0.275 0.000 1.032 94 L CA -0.089 54.468 54.840 -0.471 0.000 0.810 94 L CB 1.315 43.153 42.059 -0.368 0.000 1.205 94 L HN 0.739 nan 8.230 nan 0.000 0.422 95 V N 6.870 126.651 119.914 -0.221 0.000 2.380 95 V HA 0.714 4.834 4.120 0.000 0.000 0.286 95 V C 0.834 176.885 176.094 -0.072 0.000 1.015 95 V CA 0.242 62.467 62.300 -0.125 0.000 0.834 95 V CB 0.317 32.052 31.823 -0.148 0.000 1.009 95 V HN 1.127 nan 8.190 nan 0.000 0.428 96 G N 5.252 114.050 108.800 -0.003 0.000 2.846 96 G HA2 -0.300 3.660 3.960 0.000 0.000 0.317 96 G HA3 -0.300 3.660 3.960 0.000 0.000 0.317 96 G C 0.517 175.419 174.900 0.003 0.000 1.210 96 G CA 0.891 46.004 45.100 0.023 0.000 0.972 96 G HN 0.658 nan 8.290 nan 0.000 0.567 97 E N 0.676 120.856 120.200 -0.033 0.000 2.583 97 E HA 0.308 4.658 4.350 0.000 0.000 0.213 97 E C -0.292 176.250 176.600 -0.096 0.000 0.989 97 E CA 0.395 56.762 56.400 -0.055 0.000 0.991 97 E CB 0.943 30.624 29.700 -0.032 0.000 1.040 97 E HN 0.356 nan 8.360 nan 0.000 0.481 98 T N 1.283 115.765 114.554 -0.120 0.000 2.779 98 T HA 0.465 4.815 4.350 0.000 0.000 0.280 98 T C -0.055 174.505 174.700 -0.233 0.000 0.987 98 T CA -0.421 61.594 62.100 -0.141 0.000 0.966 98 T CB 1.320 70.128 68.868 -0.100 0.000 0.933 98 T HN -0.005 nan 8.240 nan 0.000 0.442 99 I N 2.883 123.293 120.570 -0.266 0.000 2.321 99 I HA 0.378 4.548 4.170 0.000 0.000 0.291 99 I C 0.204 176.184 176.117 -0.228 0.000 0.998 99 I CA -0.318 60.744 61.300 -0.396 0.000 1.227 99 I CB 1.282 38.978 38.000 -0.507 0.000 1.368 99 I HN 0.556 nan 8.210 nan 0.000 0.466 100 S N 4.037 119.617 115.700 -0.200 0.000 2.536 100 S HA 0.397 4.867 4.470 0.000 0.000 0.298 100 S C -0.930 173.652 174.600 -0.030 0.000 1.083 100 S CA -0.918 57.228 58.200 -0.090 0.000 0.995 100 S CB 1.699 64.856 63.200 -0.072 0.000 1.058 100 S HN 0.427 nan 8.310 nan 0.000 0.488 101 D N 2.168 122.580 120.400 0.020 0.000 2.350 101 D HA 0.408 5.048 4.640 0.000 0.000 0.249 101 D C -0.126 176.226 176.300 0.088 0.000 1.119 101 D CA -0.006 54.039 54.000 0.075 0.000 0.886 101 D CB 1.104 41.952 40.800 0.080 0.000 1.195 101 D HN 0.374 nan 8.370 nan 0.000 0.437 102 V N -1.105 118.891 119.914 0.137 0.000 2.789 102 V HA 0.970 5.090 4.120 0.000 0.000 0.311 102 V C -0.654 175.563 176.094 0.205 0.000 1.073 102 V CA -0.836 61.559 62.300 0.157 0.000 0.921 102 V CB 1.544 33.475 31.823 0.181 0.000 1.009 102 V HN 0.626 nan 8.190 nan 0.000 0.426 103 A N 2.835 125.762 122.820 0.179 0.000 2.564 103 A HA 0.727 5.047 4.320 0.000 0.000 0.288 103 A C -0.409 177.274 177.584 0.164 0.000 1.164 103 A CA -0.915 51.231 52.037 0.181 0.000 0.712 103 A CB 1.538 20.601 19.000 0.106 0.000 1.303 103 A HN 1.143 nan 8.150 nan 0.000 0.418 104 Q N -0.264 119.624 119.800 0.146 0.000 2.320 104 Q HA 0.310 4.650 4.340 0.000 0.000 0.311 104 Q C 1.230 177.306 176.000 0.127 0.000 1.083 104 Q CA 1.992 57.876 55.803 0.134 0.000 1.001 104 Q CB -0.073 28.714 28.738 0.081 0.000 1.074 104 Q HN 2.133 nan 8.270 nan 0.000 0.379 105 G N 3.585 112.483 108.800 0.164 0.000 2.241 105 G HA2 -0.220 3.740 3.960 0.000 0.000 0.244 105 G HA3 -0.220 3.740 3.960 0.000 0.000 0.244 105 G C -0.423 174.563 174.900 0.143 0.000 0.998 105 G CA 0.029 45.221 45.100 0.153 0.000 0.621 105 G HN 0.703 nan 8.290 nan 0.000 0.519 106 D N 0.828 121.314 120.400 0.142 0.000 2.443 106 D HA 0.446 5.086 4.640 0.000 0.000 0.239 106 D C 0.939 177.321 176.300 0.137 0.000 1.136 106 D CA 0.307 54.382 54.000 0.125 0.000 0.879 106 D CB 0.747 41.621 40.800 0.123 0.000 1.195 106 D HN 0.378 nan 8.370 nan 0.000 0.443 107 L N 1.631 122.923 121.223 0.115 0.000 2.282 107 L HA 0.446 4.786 4.340 0.000 0.000 0.288 107 L C -0.328 176.617 176.870 0.125 0.000 1.033 107 L CA -0.891 54.021 54.840 0.120 0.000 0.807 107 L CB 1.393 43.509 42.059 0.095 0.000 1.209 107 L HN -0.043 nan 8.230 nan 0.000 0.423 108 V N 3.471 123.474 119.914 0.147 0.000 2.540 108 V HA 0.408 4.528 4.120 0.000 0.000 0.302 108 V C -0.820 175.391 176.094 0.195 0.000 1.035 108 V CA -0.528 61.858 62.300 0.143 0.000 0.873 108 V CB 2.130 34.034 31.823 0.134 0.000 0.992 108 V HN 0.434 nan 8.190 nan 0.000 0.428 109 F N 5.928 125.895 119.950 0.028 0.000 2.444 109 F HA 0.693 5.220 4.527 0.000 0.000 0.342 109 F C -0.321 175.482 175.800 0.006 0.000 1.121 109 F CA -0.968 57.048 58.000 0.026 0.000 0.997 109 F CB 1.225 40.232 39.000 0.012 0.000 1.130 109 F HN 0.338 nan 8.300 nan 0.000 0.454 110 I N 8.727 128.827 120.570 -0.783 0.000 2.354 110 I HA 0.330 4.500 4.170 0.000 0.000 0.286 110 I C -2.286 173.355 176.117 -0.793 0.000 1.007 110 I CA -2.002 58.950 61.300 -0.581 0.000 1.167 110 I CB 1.343 39.097 38.000 -0.410 0.000 1.320 110 I HN 0.389 nan 8.210 nan 0.000 0.458 111 P HA 0.352 nan 4.420 nan 0.000 0.277 111 P C -2.672 174.514 177.300 -0.190 0.000 1.271 111 P CA -2.061 60.891 63.100 -0.247 0.000 0.795 111 P CB -0.297 31.415 31.700 0.019 0.000 1.101 112 P HA 0.076 nan 4.420 nan 0.000 0.266 112 P C 0.349 177.554 177.300 -0.158 0.000 1.195 112 P CA 0.605 63.640 63.100 -0.109 0.000 0.768 112 P CB -0.174 31.498 31.700 -0.047 0.000 0.838 113 M N -0.607 118.857 119.600 -0.227 0.000 2.249 113 M HA -0.163 4.317 4.480 0.000 0.000 0.198 113 M C -0.710 175.368 176.300 -0.369 0.000 0.394 113 M CA 1.280 56.389 55.300 -0.318 0.000 0.427 113 M CB -2.886 29.576 32.600 -0.231 0.000 1.307 113 M HN 0.323 nan 8.290 nan 0.000 0.924 114 T N -0.670 113.673 114.554 -0.352 0.000 2.840 114 T HA 0.446 4.796 4.350 0.000 0.000 0.287 114 T C -0.212 174.394 174.700 -0.158 0.000 0.991 114 T CA -0.463 61.497 62.100 -0.233 0.000 0.964 114 T CB 0.803 69.590 68.868 -0.135 0.000 0.954 114 T HN 0.356 nan 8.240 nan 0.000 0.438 115 W N 5.368 126.633 121.300 -0.057 0.000 2.257 115 W HA 0.223 4.883 4.660 0.000 0.000 0.337 115 W C 1.193 177.693 176.519 -0.031 0.000 1.321 115 W CA -0.017 57.272 57.345 -0.094 0.000 1.267 115 W CB 0.347 29.748 29.460 -0.098 0.000 1.187 115 W HN 0.650 nan 8.180 nan 0.000 0.565 116 H N 1.002 120.160 119.070 0.147 0.000 3.046 116 H HA 0.553 5.110 4.556 0.000 0.000 0.361 116 H C -1.658 173.701 175.328 0.052 0.000 1.235 116 H CA -1.292 54.761 56.048 0.009 0.000 1.146 116 H CB 1.825 31.549 29.762 -0.063 0.000 1.859 116 H HN 0.544 nan 8.280 nan 0.000 0.548 117 Q N 1.875 121.708 119.800 0.056 0.000 2.438 117 Q HA 0.462 4.803 4.340 0.000 0.000 0.272 117 Q C -2.177 173.832 176.000 0.015 0.000 0.994 117 Q CA -0.590 55.286 55.803 0.121 0.000 0.887 117 Q CB 2.638 31.465 28.738 0.147 0.000 1.432 117 Q HN 0.494 nan 8.270 nan 0.000 0.392 118 F N 1.499 121.540 119.950 0.151 0.000 2.480 118 F HA 0.644 5.171 4.527 0.000 0.000 0.329 118 F C 0.051 175.964 175.800 0.187 0.000 1.091 118 F CA -0.632 57.446 58.000 0.130 0.000 0.972 118 F CB 1.952 40.946 39.000 -0.010 0.000 1.150 118 F HN 0.315 nan 8.300 nan 0.000 0.467 119 R N 1.481 122.177 120.500 0.327 0.000 2.575 119 R HA 0.622 4.962 4.340 0.000 0.000 0.293 119 R C -0.853 175.556 176.300 0.182 0.000 0.983 119 R CA -1.064 55.151 56.100 0.192 0.000 0.887 119 R CB 1.996 32.249 30.300 -0.079 0.000 1.184 119 R HN 0.697 nan 8.270 nan 0.000 0.445 120 A N 3.067 125.977 122.820 0.151 0.000 3.118 120 A HA 0.042 4.362 4.320 0.000 0.000 0.256 120 A C 0.311 177.914 177.584 0.032 0.000 1.667 120 A CA -0.437 51.652 52.037 0.088 0.000 1.338 120 A CB -0.645 18.406 19.000 0.085 0.000 1.127 120 A HN 0.735 nan 8.150 nan 0.000 0.634 121 N N -0.107 118.606 118.700 0.022 0.000 2.320 121 N HA 0.062 4.802 4.740 0.000 0.000 0.237 121 N C 0.159 175.666 175.510 -0.004 0.000 1.129 121 N CA -0.267 52.783 53.050 0.000 0.000 0.854 121 N CB 0.329 38.799 38.487 -0.028 0.000 1.083 121 N HN 0.333 nan 8.380 nan 0.000 0.504 122 R N -0.285 120.180 120.500 -0.059 0.000 2.642 122 R HA 0.297 4.637 4.340 0.000 0.000 0.435 122 R C 0.461 176.698 176.300 -0.106 0.000 1.046 122 R CA 0.297 56.354 56.100 -0.071 0.000 1.103 122 R CB 0.235 30.489 30.300 -0.076 0.000 1.425 122 R HN 0.385 nan 8.270 nan 0.000 0.586 123 G N 0.610 109.371 108.800 -0.066 0.000 2.176 123 G HA2 -0.227 3.733 3.960 0.000 0.000 0.232 123 G HA3 -0.227 3.733 3.960 0.000 0.000 0.232 123 G C -0.103 174.788 174.900 -0.015 0.000 0.986 123 G CA 0.323 45.417 45.100 -0.009 0.000 0.643 123 G HN 0.378 nan 8.290 nan 0.000 0.522 124 D N -0.760 119.583 120.400 -0.095 0.000 2.592 124 D HA 0.601 5.241 4.640 0.000 0.000 0.263 124 D C 1.167 177.453 176.300 -0.023 0.000 1.132 124 D CA 0.249 54.226 54.000 -0.039 0.000 0.996 124 D CB 1.366 42.144 40.800 -0.035 0.000 1.442 124 D HN 0.647 nan 8.370 nan 0.000 0.486 125 C N 0.548 119.868 119.300 0.033 0.000 2.649 125 C HA 0.794 5.254 4.460 0.000 0.000 0.377 125 C C -0.022 175.022 174.990 0.091 0.000 1.321 125 C CA -0.734 58.322 59.018 0.063 0.000 2.368 125 C CB -0.215 27.573 27.740 0.081 0.000 2.597 125 C HN 0.456 nan 8.230 nan 0.000 0.678 126 L N 2.201 123.504 121.223 0.134 0.000 2.441 126 L HA 0.760 5.100 4.340 0.000 0.000 0.270 126 L C 0.006 177.013 176.870 0.229 0.000 0.973 126 L CA 0.184 55.148 54.840 0.208 0.000 0.842 126 L CB 1.172 43.378 42.059 0.245 0.000 1.239 126 L HN 1.167 nan 8.230 nan 0.000 0.406 127 G N 4.081 113.050 108.800 0.282 0.000 2.461 127 G HA2 0.679 4.639 3.960 0.000 0.000 0.323 127 G HA3 0.679 4.639 3.960 0.000 0.000 0.323 127 G C -1.503 173.643 174.900 0.411 0.000 1.229 127 G CA -0.485 44.741 45.100 0.210 0.000 0.941 127 G HN 0.643 nan 8.290 nan 0.000 0.477 128 F N 0.116 120.102 119.950 0.061 0.000 2.619 128 F HA 0.694 5.221 4.527 0.000 0.000 0.308 128 F C -0.890 175.072 175.800 0.270 0.000 1.097 128 F CA -1.712 56.400 58.000 0.186 0.000 0.953 128 F CB 1.268 40.239 39.000 -0.048 0.000 1.287 128 F HN 0.333 nan 8.300 nan 0.000 0.446 129 L N 2.658 124.217 121.223 0.559 0.000 2.371 129 L HA 0.519 4.859 4.340 0.000 0.000 0.272 129 L C -0.316 176.832 176.870 0.463 0.000 1.124 129 L CA -0.640 54.510 54.840 0.516 0.000 0.816 129 L CB 1.291 43.687 42.059 0.561 0.000 1.129 129 L HN 0.907 nan 8.230 nan 0.000 0.448 130 C N 3.687 123.246 119.300 0.431 0.000 2.446 130 C HA 0.653 5.113 4.460 0.000 0.000 0.329 130 C C -0.387 174.769 174.990 0.278 0.000 1.166 130 C CA -0.394 58.863 59.018 0.399 0.000 1.341 130 C CB 1.092 29.196 27.740 0.607 0.000 1.970 130 C HN 0.570 nan 8.230 nan 0.000 0.452 131 V N 6.939 126.931 119.914 0.131 0.000 2.417 131 V HA 0.754 4.874 4.120 0.000 0.000 0.291 131 V C 0.015 176.184 176.094 0.126 0.000 1.024 131 V CA -0.137 62.182 62.300 0.033 0.000 0.861 131 V CB 1.569 33.263 31.823 -0.215 0.000 0.985 131 V HN 0.894 nan 8.190 nan 0.000 0.436 132 V N 1.903 121.882 119.914 0.107 0.000 3.114 132 V HA 0.689 4.809 4.120 0.000 0.000 0.308 132 V C -0.404 175.681 176.094 -0.016 0.000 1.168 132 V CA -1.250 61.076 62.300 0.043 0.000 1.015 132 V CB 2.208 34.029 31.823 -0.003 0.000 1.050 132 V HN 0.635 nan 8.190 nan 0.000 0.433 133 N N 1.224 119.887 118.700 -0.063 0.000 2.454 133 N HA 0.351 5.091 4.740 0.000 0.000 0.254 133 N C 1.212 176.672 175.510 -0.083 0.000 1.228 133 N CA 0.584 53.598 53.050 -0.060 0.000 0.900 133 N CB 1.559 40.010 38.487 -0.061 0.000 1.089 133 N HN 1.059 nan 8.380 nan 0.000 0.449 134 A N 1.651 124.446 122.820 -0.042 0.000 1.933 134 A HA 0.067 4.387 4.320 0.000 0.000 0.218 134 A C 0.846 178.396 177.584 -0.057 0.000 1.175 134 A CA 1.471 53.487 52.037 -0.035 0.000 0.628 134 A CB -0.307 18.687 19.000 -0.009 0.000 0.814 134 A HN 0.686 nan 8.150 nan 0.000 0.444 135 A N 0.511 123.297 122.820 -0.056 0.000 2.253 135 A HA 0.625 4.946 4.320 0.000 0.000 0.316 135 A C 0.226 177.760 177.584 -0.083 0.000 1.327 135 A CA -0.611 51.393 52.037 -0.054 0.000 0.917 135 A CB 0.195 19.177 19.000 -0.029 0.000 1.162 135 A HN 0.683 nan 8.150 nan 0.000 0.535 136 R N 1.788 122.217 120.500 -0.117 0.000 2.752 136 R HA 0.572 4.913 4.340 0.000 0.000 0.271 136 R C -1.672 174.578 176.300 -0.082 0.000 1.026 136 R CA -0.821 55.178 56.100 -0.167 0.000 0.901 136 R CB 0.912 30.901 30.300 -0.520 0.000 1.243 136 R HN 0.531 nan 8.270 nan 0.000 0.463 137 D N 0.882 121.305 120.400 0.039 0.000 2.348 137 D HA 0.223 4.864 4.640 0.000 0.000 0.249 137 D C -0.551 175.835 176.300 0.144 0.000 1.110 137 D CA -0.579 53.480 54.000 0.097 0.000 0.967 137 D CB 0.954 41.822 40.800 0.115 0.000 1.139 137 D HN 0.407 nan 8.370 nan 0.000 0.466 138 R N 0.408 120.976 120.500 0.114 0.000 2.539 138 R HA 0.342 4.683 4.340 0.000 0.000 0.275 138 R C -2.024 174.386 176.300 0.184 0.000 1.077 138 R CA -1.371 54.806 56.100 0.129 0.000 1.097 138 R CB 0.075 30.432 30.300 0.094 0.000 1.018 138 R HN 0.332 nan 8.270 nan 0.000 0.483 139 P HA -0.017 nan 4.420 nan 0.000 0.269 139 P C -1.013 176.383 177.300 0.160 0.000 1.209 139 P CA 0.147 63.409 63.100 0.270 0.000 0.776 139 P CB 0.559 32.429 31.700 0.283 0.000 0.876 140 Q N 1.629 121.489 119.800 0.100 0.000 2.333 140 Q HA 0.445 4.785 4.340 0.000 0.000 0.265 140 Q C -0.539 175.552 176.000 0.151 0.000 0.989 140 Q CA -0.636 55.210 55.803 0.072 0.000 0.842 140 Q CB 1.280 30.003 28.738 -0.024 0.000 1.262 140 Q HN 0.367 nan 8.270 nan 0.000 0.451 141 L N 3.675 125.008 121.223 0.184 0.000 2.379 141 L HA 0.510 4.850 4.340 0.000 0.000 0.269 141 L C -1.951 175.078 176.870 0.265 0.000 1.084 141 L CA -2.178 52.794 54.840 0.220 0.000 0.802 141 L CB 0.459 42.596 42.059 0.131 0.000 1.175 141 L HN 0.387 nan 8.230 nan 0.000 0.448 142 P HA 0.116 nan 4.420 nan 0.000 0.276 142 P C -0.463 176.840 177.300 0.005 0.000 1.230 142 P CA -0.363 62.736 63.100 -0.001 0.000 0.776 142 P CB 0.767 32.214 31.700 -0.421 0.000 0.888 143 T N -1.013 113.562 114.554 0.035 0.000 2.788 143 T HA 0.423 4.773 4.350 0.000 0.000 0.280 143 T C 1.520 176.198 174.700 -0.036 0.000 0.984 143 T CA -0.088 62.019 62.100 0.012 0.000 0.972 143 T CB 0.516 69.407 68.868 0.038 0.000 1.039 143 T HN 0.325 nan 8.240 nan 0.000 0.530 144 A N 0.648 123.451 122.820 -0.029 0.000 1.908 144 A HA -0.110 4.210 4.320 0.000 0.000 0.218 144 A C 2.041 179.596 177.584 -0.049 0.000 1.181 144 A CA 1.791 53.802 52.037 -0.044 0.000 0.627 144 A CB -1.067 17.915 19.000 -0.030 0.000 0.818 144 A HN 0.917 nan 8.150 nan 0.000 0.445 145 D N 0.211 120.595 120.400 -0.027 0.000 2.117 145 D HA -0.128 4.512 4.640 0.000 0.000 0.198 145 D C 1.293 177.574 176.300 -0.032 0.000 0.982 145 D CA 1.338 55.326 54.000 -0.020 0.000 0.828 145 D CB -0.453 40.349 40.800 0.004 0.000 0.967 145 D HN 0.387 nan 8.370 nan 0.000 0.464 146 D N 0.873 121.254 120.400 -0.030 0.000 2.106 146 D HA -0.123 4.517 4.640 0.000 0.000 0.191 146 D C 2.455 178.620 176.300 -0.224 0.000 0.997 146 D CA 0.527 54.476 54.000 -0.084 0.000 0.834 146 D CB -0.429 40.323 40.800 -0.080 0.000 0.956 146 D HN 0.220 nan 8.370 nan 0.000 0.448 147 L N 0.742 121.831 121.223 -0.223 0.000 2.012 147 L HA -0.193 4.147 4.340 0.000 0.000 0.210 147 L C 2.634 179.406 176.870 -0.162 0.000 1.073 147 L CA 1.174 55.875 54.840 -0.232 0.000 0.748 147 L CB -0.486 41.465 42.059 -0.180 0.000 0.891 147 L HN -0.019 nan 8.230 nan 0.000 0.431 148 A N 0.130 122.883 122.820 -0.110 0.000 1.873 148 A HA -0.310 4.010 4.320 0.000 0.000 0.218 148 A C 2.182 179.720 177.584 -0.078 0.000 1.193 148 A CA 2.223 54.213 52.037 -0.079 0.000 0.629 148 A CB -0.640 18.329 19.000 -0.053 0.000 0.826 148 A HN 0.413 nan 8.150 nan 0.000 0.447 149 E N -0.042 120.113 120.200 -0.075 0.000 2.085 149 E HA -0.143 4.207 4.350 0.000 0.000 0.194 149 E C 1.851 178.401 176.600 -0.083 0.000 0.994 149 E CA 1.368 57.734 56.400 -0.057 0.000 0.801 149 E CB -0.399 29.287 29.700 -0.024 0.000 0.743 149 E HN 0.596 nan 8.360 nan 0.000 0.453 150 L N -0.207 120.925 121.223 -0.152 0.000 2.046 150 L HA -0.106 4.234 4.340 0.000 0.000 0.208 150 L C 2.524 179.321 176.870 -0.121 0.000 1.077 150 L CA 1.372 56.107 54.840 -0.176 0.000 0.747 150 L CB -0.228 41.642 42.059 -0.315 0.000 0.896 150 L HN 0.054 nan 8.230 nan 0.000 0.432 151 R N -0.260 120.171 120.500 -0.115 0.000 2.316 151 R HA -0.076 4.264 4.340 0.000 0.000 0.202 151 R C 2.049 178.313 176.300 -0.061 0.000 1.029 151 R CA 0.329 56.377 56.100 -0.086 0.000 1.018 151 R CB -0.032 30.216 30.300 -0.087 0.000 0.888 151 R HN 0.321 nan 8.270 nan 0.000 0.471 152 K N 0.685 121.052 120.400 -0.055 0.000 2.103 152 K HA -0.147 4.173 4.320 0.000 0.000 0.207 152 K C 0.610 177.189 176.600 -0.035 0.000 1.048 152 K CA 0.916 57.179 56.287 -0.039 0.000 0.930 152 K CB -0.167 32.313 32.500 -0.033 0.000 0.716 152 K HN 0.106 nan 8.250 nan 0.000 0.444 153 D N 0.694 121.070 120.400 -0.040 0.000 2.316 153 D HA 0.047 4.687 4.640 0.000 0.000 0.245 153 D C 0.995 177.275 176.300 -0.034 0.000 1.171 153 D CA 0.355 54.334 54.000 -0.035 0.000 0.856 153 D CB 1.329 42.105 40.800 -0.039 0.000 1.090 153 D HN 0.239 nan 8.370 nan 0.000 0.476 154 E N 3.753 123.937 120.200 -0.027 0.000 2.110 154 E HA -0.250 4.100 4.350 0.000 0.000 0.193 154 E C 2.151 178.743 176.600 -0.014 0.000 0.988 154 E CA 2.272 58.659 56.400 -0.021 0.000 0.804 154 E CB -0.857 28.832 29.700 -0.017 0.000 0.745 154 E HN 0.663 nan 8.360 nan 0.000 0.458 155 R N 0.499 120.989 120.500 -0.015 0.000 2.075 155 R HA 0.153 4.493 4.340 0.000 0.000 0.232 155 R C 2.556 178.860 176.300 0.007 0.000 1.126 155 R CA 1.473 57.570 56.100 -0.006 0.000 0.963 155 R CB -1.053 29.232 30.300 -0.025 0.000 0.858 155 R HN 0.611 nan 8.270 nan 0.000 0.435 156 I N 0.675 121.231 120.570 -0.023 0.000 2.252 156 I HA -0.172 3.999 4.170 0.000 0.000 0.245 156 I C 3.094 179.215 176.117 0.007 0.000 1.102 156 I CA 1.154 62.443 61.300 -0.017 0.000 1.385 156 I CB -0.474 37.489 38.000 -0.063 0.000 1.064 156 I HN 0.458 nan 8.210 nan 0.000 0.414 157 A N 0.533 123.339 122.820 -0.024 0.000 1.908 157 A HA -0.322 3.998 4.320 0.000 0.000 0.218 157 A C 1.963 179.531 177.584 -0.027 0.000 1.181 157 A CA 2.525 54.538 52.037 -0.040 0.000 0.627 157 A CB -0.833 18.140 19.000 -0.044 0.000 0.818 157 A HN 0.417 nan 8.150 nan 0.000 0.445 158 D N -2.232 118.170 120.400 0.003 0.000 2.178 158 D HA -0.068 4.572 4.640 0.000 0.000 0.202 158 D C 1.548 177.857 176.300 0.016 0.000 0.974 158 D CA 1.186 55.189 54.000 0.005 0.000 0.841 158 D CB -0.101 40.712 40.800 0.023 0.000 0.953 158 D HN 0.468 nan 8.370 nan 0.000 0.478 159 F N 1.181 121.077 119.950 -0.089 0.000 2.179 159 F HA 0.153 4.680 4.527 0.000 0.000 0.292 159 F C 0.770 176.488 175.800 -0.136 0.000 1.089 159 F CA 0.064 58.007 58.000 -0.096 0.000 1.295 159 F CB -0.097 38.851 39.000 -0.087 0.000 1.041 159 F HN -0.152 nan 8.300 nan 0.000 0.487 160 I N 1.023 121.618 120.570 0.042 0.000 2.813 160 I HA 0.178 4.348 4.170 0.000 0.000 0.287 160 I C -0.397 175.533 176.117 -0.310 0.000 1.196 160 I CA -0.283 60.954 61.300 -0.105 0.000 1.421 160 I CB 0.419 38.367 38.000 -0.087 0.000 1.365 160 I HN 0.021 nan 8.210 nan 0.000 0.591 161 R N 4.264 124.490 120.500 -0.457 0.000 2.476 161 R HA 0.405 4.745 4.340 0.000 0.000 0.305 161 R C -0.260 175.743 176.300 -0.495 0.000 0.965 161 R CA -0.540 55.166 56.100 -0.656 0.000 0.867 161 R CB 1.888 31.352 30.300 -1.393 0.000 1.176 161 R HN 0.957 nan 8.270 nan 0.000 0.447 162 T N 0.000 114.378 114.554 -0.294 0.000 3.816 162 T HA 0.000 4.350 4.350 0.000 0.000 0.228 162 T CA 0.000 62.008 62.100 -0.154 0.000 1.349 162 T CB 0.000 68.793 68.868 -0.125 0.000 0.612 162 T HN 0.000 nan 8.240 nan 0.000 0.658