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 3g6e_1_R DATA FIRST_RESID 1 DATA SEQUENCE GISYSVEADP DTTAKAMLRE RQMSFKHSKA IAREIKGKTA GEAVDYLEAV DATA SEQUENCE IEGDQPVPFK QHNSGVGHKS KVDGWDAGRY PEKASKAFLD LLENAVGNAD DATA SEQUENCE HQGFDGEAMT IKHVAAHKVG EQQGRKPRAM GRASAWNSPQ VDVELILEEP 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.827 174.900 -0.121 0.000 0.946 1 G CA 0.000 45.044 45.100 -0.093 0.000 0.502 2 I N -1.915 118.557 120.570 -0.165 0.000 3.223 2 I HA 0.877 5.047 4.170 0.000 0.000 0.317 2 I C 0.062 176.044 176.117 -0.225 0.000 1.050 2 I CA -0.704 60.459 61.300 -0.229 0.000 1.069 2 I CB 1.817 39.603 38.000 -0.356 0.000 1.406 2 I HN 0.396 nan 8.210 nan 0.000 0.596 3 S N -0.221 115.338 115.700 -0.235 0.000 2.627 3 S HA 0.491 4.961 4.470 0.000 0.000 0.283 3 S C -1.235 173.239 174.600 -0.209 0.000 1.127 3 S CA -0.462 57.623 58.200 -0.192 0.000 0.863 3 S CB 1.205 64.364 63.200 -0.067 0.000 1.121 3 S HN 0.460 nan 8.310 nan 0.000 0.479 4 Y N 2.255 122.544 120.300 -0.018 0.000 2.605 4 Y HA 0.022 4.572 4.550 0.000 0.000 0.336 4 Y C 1.977 177.869 175.900 -0.013 0.000 1.111 4 Y CA 0.019 58.125 58.100 0.010 0.000 1.422 4 Y CB 0.160 38.631 38.460 0.018 0.000 1.193 4 Y HN 0.789 nan 8.280 nan 0.000 0.526 5 S N 0.724 116.496 115.700 0.119 0.000 2.515 5 S HA 0.074 4.544 4.470 0.000 0.000 0.231 5 S C 0.355 174.935 174.600 -0.034 0.000 0.987 5 S CA 0.007 58.234 58.200 0.044 0.000 0.936 5 S CB -0.162 63.094 63.200 0.094 0.000 0.766 5 S HN 0.282 nan 8.310 nan 0.000 0.528 6 V N 1.563 121.430 119.914 -0.079 0.000 2.680 6 V HA 0.372 4.492 4.120 0.000 0.000 0.309 6 V C -0.110 175.946 176.094 -0.063 0.000 1.052 6 V CA -1.094 61.110 62.300 -0.159 0.000 0.908 6 V CB 1.955 33.525 31.823 -0.421 0.000 1.001 6 V HN 0.300 nan 8.190 nan 0.000 0.431 7 E N 1.991 122.155 120.200 -0.060 0.000 2.398 7 E HA 0.520 4.870 4.350 0.000 0.000 0.263 7 E C -0.239 176.325 176.600 -0.061 0.000 1.046 7 E CA -0.002 56.371 56.400 -0.044 0.000 0.908 7 E CB 1.151 30.829 29.700 -0.035 0.000 0.963 7 E HN 0.836 nan 8.360 nan 0.000 0.431 8 A N 3.052 125.831 122.820 -0.068 0.000 2.402 8 A HA 0.217 4.537 4.320 0.000 0.000 0.291 8 A C -1.263 176.284 177.584 -0.062 0.000 1.051 8 A CA -0.796 51.191 52.037 -0.083 0.000 0.716 8 A CB 1.309 20.223 19.000 -0.143 0.000 1.223 8 A HN 0.652 nan 8.150 nan 0.000 0.425 9 D N 4.329 124.704 120.400 -0.042 0.000 2.336 9 D HA 0.345 4.985 4.640 0.000 0.000 0.249 9 D C -0.820 175.478 176.300 -0.003 0.000 1.213 9 D CA -1.498 52.491 54.000 -0.017 0.000 0.870 9 D CB 1.133 41.929 40.800 -0.006 0.000 1.076 9 D HN 0.252 nan 8.370 nan 0.000 0.483 10 P HA -0.175 nan 4.420 nan 0.000 0.218 10 P C 0.370 177.745 177.300 0.124 0.000 1.146 10 P CA 0.942 64.067 63.100 0.042 0.000 0.813 10 P CB 0.385 32.099 31.700 0.024 0.000 0.778 11 D N -0.359 120.106 120.400 0.108 0.000 2.269 11 D HA -0.049 4.591 4.640 0.000 0.000 0.208 11 D C 1.474 177.952 176.300 0.297 0.000 0.963 11 D CA 1.639 55.729 54.000 0.151 0.000 0.864 11 D CB -0.301 40.543 40.800 0.073 0.000 0.936 11 D HN 0.352 nan 8.370 nan 0.000 0.505 12 T N -3.413 111.263 114.554 0.203 0.000 3.231 12 T HA 0.270 4.620 4.350 0.000 0.000 0.292 12 T C 0.387 174.997 174.700 -0.150 0.000 1.001 12 T CA -0.436 61.741 62.100 0.128 0.000 0.920 12 T CB 0.758 69.659 68.868 0.055 0.000 1.140 12 T HN -0.255 nan 8.240 nan 0.000 0.525 13 T N 1.742 116.212 114.554 -0.141 0.000 2.916 13 T HA 0.761 5.111 4.350 0.000 0.000 0.305 13 T C -1.448 173.116 174.700 -0.227 0.000 1.119 13 T CA -0.528 61.419 62.100 -0.255 0.000 1.008 13 T CB 1.864 70.652 68.868 -0.134 0.000 1.129 13 T HN 0.456 nan 8.240 nan 0.000 0.480 14 A N 2.766 125.434 122.820 -0.254 0.000 2.371 14 A HA 0.841 5.161 4.320 0.000 0.000 0.311 14 A C -0.677 176.850 177.584 -0.096 0.000 1.068 14 A CA -0.735 51.230 52.037 -0.121 0.000 0.744 14 A CB 1.141 20.069 19.000 -0.121 0.000 1.239 14 A HN 0.724 nan 8.150 nan 0.000 0.435 15 K N 0.150 120.507 120.400 -0.072 0.000 2.295 15 K HA 0.876 5.196 4.320 0.000 0.000 0.239 15 K C -0.666 175.975 176.600 0.068 0.000 0.991 15 K CA -0.523 55.716 56.287 -0.079 0.000 0.845 15 K CB 2.497 34.797 32.500 -0.333 0.000 1.197 15 K HN 1.076 nan 8.250 nan 0.000 0.441 16 A N 1.614 124.554 122.820 0.200 0.000 2.594 16 A HA 0.650 4.970 4.320 0.000 0.000 0.296 16 A C -1.591 176.104 177.584 0.184 0.000 1.056 16 A CA -0.707 51.433 52.037 0.172 0.000 0.693 16 A CB 1.331 20.380 19.000 0.082 0.000 1.278 16 A HN 0.595 nan 8.150 nan 0.000 0.408 17 M N 1.473 121.119 119.600 0.077 0.000 2.531 17 M HA 0.553 5.033 4.480 0.000 0.000 0.286 17 M C -1.659 174.605 176.300 -0.061 0.000 1.232 17 M CA -0.446 54.836 55.300 -0.030 0.000 0.877 17 M CB 2.371 34.909 32.600 -0.103 0.000 1.726 17 M HN 0.629 nan 8.290 nan 0.000 0.463 18 L N 2.343 123.505 121.223 -0.101 0.000 2.346 18 L HA 0.641 4.981 4.340 0.000 0.000 0.276 18 L C -0.687 176.133 176.870 -0.082 0.000 1.006 18 L CA -1.014 53.767 54.840 -0.098 0.000 0.817 18 L CB 1.718 43.687 42.059 -0.150 0.000 1.272 18 L HN 0.578 nan 8.230 nan 0.000 0.421 19 R N 2.020 122.483 120.500 -0.061 0.000 2.637 19 R HA 0.279 4.619 4.340 0.000 0.000 0.291 19 R C -0.219 176.055 176.300 -0.043 0.000 0.963 19 R CA -0.795 55.272 56.100 -0.055 0.000 0.901 19 R CB 1.490 31.761 30.300 -0.049 0.000 1.160 19 R HN 0.616 nan 8.270 nan 0.000 0.457 20 E N 1.403 121.576 120.200 -0.045 0.000 2.257 20 E HA -0.259 4.091 4.350 0.000 0.000 0.224 20 E C -0.399 176.185 176.600 -0.027 0.000 1.286 20 E CA 0.748 57.125 56.400 -0.039 0.000 0.716 20 E CB -0.499 29.179 29.700 -0.035 0.000 1.159 20 E HN 0.159 nan 8.360 nan 0.000 0.367 21 R N 1.109 121.596 120.500 -0.022 0.000 2.370 21 R HA 0.075 4.415 4.340 0.000 0.000 0.309 21 R C 0.450 176.753 176.300 0.004 0.000 1.059 21 R CA 0.211 56.309 56.100 -0.005 0.000 0.981 21 R CB 0.388 30.688 30.300 0.000 0.000 0.972 21 R HN 0.329 nan 8.270 nan 0.000 0.437 22 Q N 4.399 124.203 119.800 0.007 0.000 2.664 22 Q HA 0.191 4.531 4.340 0.000 0.000 0.223 22 Q C 0.164 176.177 176.000 0.022 0.000 1.298 22 Q CA 0.186 55.993 55.803 0.007 0.000 0.965 22 Q CB 0.223 28.965 28.738 0.006 0.000 1.510 22 Q HN 0.472 nan 8.270 nan 0.000 0.567 23 M N -2.099 117.519 119.600 0.029 0.000 2.683 23 M HA 0.490 4.970 4.480 0.000 0.000 0.274 23 M C -0.661 175.654 176.300 0.024 0.000 1.272 23 M CA -1.079 54.251 55.300 0.049 0.000 0.833 23 M CB 1.832 34.492 32.600 0.101 0.000 1.708 23 M HN 0.021 nan 8.290 nan 0.000 0.463 24 S N 0.612 116.299 115.700 -0.022 0.000 2.488 24 S HA 0.181 4.651 4.470 0.000 0.000 0.278 24 S C 0.323 174.898 174.600 -0.042 0.000 1.259 24 S CA -0.443 57.660 58.200 -0.161 0.000 1.061 24 S CB 0.016 62.856 63.200 -0.600 0.000 0.910 24 S HN 0.647 nan 8.310 nan 0.000 0.491 25 F N 5.680 125.516 119.950 -0.190 0.000 2.186 25 F HA 0.076 4.603 4.527 0.000 0.000 0.299 25 F C 1.866 177.542 175.800 -0.206 0.000 1.090 25 F CA 1.518 59.428 58.000 -0.149 0.000 1.307 25 F CB -0.352 38.557 39.000 -0.151 0.000 1.019 25 F HN 0.682 nan 8.300 nan 0.000 0.489 26 K N -0.775 119.342 120.400 -0.471 0.000 2.097 26 K HA -0.182 4.138 4.320 0.000 0.000 0.206 26 K C 1.942 178.272 176.600 -0.450 0.000 1.049 26 K CA 1.845 57.717 56.287 -0.691 0.000 0.933 26 K CB -0.516 31.520 32.500 -0.774 0.000 0.717 26 K HN 0.507 nan 8.250 nan 0.000 0.442 27 H N -0.484 118.360 119.070 -0.376 0.000 2.395 27 H HA 0.027 4.583 4.556 0.000 0.000 0.299 27 H C 2.153 177.324 175.328 -0.262 0.000 1.070 27 H CA 0.622 56.478 56.048 -0.320 0.000 1.356 27 H CB 0.345 30.056 29.762 -0.086 0.000 1.401 27 H HN 0.085 nan 8.280 nan 0.000 0.524 28 S N 0.619 116.296 115.700 -0.039 0.000 2.402 28 S HA -0.095 4.375 4.470 0.000 0.000 0.229 28 S C 1.849 176.383 174.600 -0.110 0.000 1.021 28 S CA 0.926 59.151 58.200 0.042 0.000 0.974 28 S CB 0.029 63.405 63.200 0.293 0.000 0.800 28 S HN 0.382 nan 8.310 nan 0.000 0.484 29 K N 1.528 121.744 120.400 -0.305 0.000 2.057 29 K HA 0.042 4.362 4.320 0.000 0.000 0.206 29 K C 2.433 178.880 176.600 -0.254 0.000 1.050 29 K CA 1.169 57.265 56.287 -0.319 0.000 0.935 29 K CB -0.310 31.933 32.500 -0.427 0.000 0.715 29 K HN 0.325 nan 8.250 nan 0.000 0.439 30 A N 1.383 124.029 122.820 -0.290 0.000 1.930 30 A HA -0.120 4.200 4.320 0.000 0.000 0.217 30 A C 2.100 179.572 177.584 -0.187 0.000 1.175 30 A CA 1.220 53.108 52.037 -0.248 0.000 0.627 30 A CB -0.494 18.287 19.000 -0.365 0.000 0.815 30 A HN 0.159 nan 8.150 nan 0.000 0.443 31 I N -0.527 119.878 120.570 -0.274 0.000 2.233 31 I HA -0.196 3.974 4.170 0.000 0.000 0.243 31 I C 2.989 178.885 176.117 -0.367 0.000 1.093 31 I CA 0.868 61.942 61.300 -0.376 0.000 1.380 31 I CB -0.368 37.160 38.000 -0.787 0.000 1.067 31 I HN 0.337 nan 8.210 nan 0.000 0.413 32 A N 0.994 123.614 122.820 -0.333 0.000 1.865 32 A HA -0.286 4.034 4.320 0.000 0.000 0.217 32 A C 2.440 179.967 177.584 -0.095 0.000 1.191 32 A CA 2.074 54.065 52.037 -0.076 0.000 0.623 32 A CB -0.799 18.234 19.000 0.054 0.000 0.826 32 A HN 0.350 nan 8.150 nan 0.000 0.444 33 R N -0.549 119.873 120.500 -0.129 0.000 2.096 33 R HA -0.250 4.090 4.340 0.000 0.000 0.240 33 R C 2.136 178.358 176.300 -0.130 0.000 1.139 33 R CA 2.182 58.205 56.100 -0.128 0.000 0.952 33 R CB -0.252 29.955 30.300 -0.156 0.000 0.854 33 R HN 0.556 nan 8.270 nan 0.000 0.436 34 E N 0.660 120.774 120.200 -0.143 0.000 2.112 34 E HA -0.113 4.237 4.350 0.000 0.000 0.190 34 E C 1.865 178.320 176.600 -0.242 0.000 0.979 34 E CA 1.409 57.698 56.400 -0.185 0.000 0.814 34 E CB -0.165 29.442 29.700 -0.154 0.000 0.762 34 E HN 0.647 nan 8.360 nan 0.000 0.460 35 I N -1.838 118.631 120.570 -0.168 0.000 3.251 35 I HA 0.090 4.260 4.170 0.000 0.000 0.277 35 I C 0.962 177.037 176.117 -0.071 0.000 1.268 35 I CA 0.004 61.230 61.300 -0.124 0.000 1.449 35 I CB -0.153 37.848 38.000 0.001 0.000 1.083 35 I HN -0.166 nan 8.210 nan 0.000 0.464 36 K N 2.078 122.439 120.400 -0.065 0.000 2.448 36 K HA 0.259 4.579 4.320 0.000 0.000 0.278 36 K C 1.166 177.738 176.600 -0.047 0.000 1.009 36 K CA 1.114 57.378 56.287 -0.039 0.000 0.995 36 K CB 0.380 32.858 32.500 -0.038 0.000 0.917 36 K HN 0.502 nan 8.250 nan 0.000 0.481 37 G N 3.164 111.948 108.800 -0.025 0.000 2.299 37 G HA2 -0.267 3.693 3.960 0.000 0.000 0.237 37 G HA3 -0.267 3.693 3.960 0.000 0.000 0.237 37 G C -0.107 174.774 174.900 -0.031 0.000 1.027 37 G CA 0.083 45.166 45.100 -0.028 0.000 0.619 37 G HN 0.598 nan 8.290 nan 0.000 0.513 38 K N 0.903 121.278 120.400 -0.042 0.000 2.180 38 K HA 0.486 4.806 4.320 0.000 0.000 0.251 38 K C 0.379 176.972 176.600 -0.011 0.000 1.014 38 K CA 0.123 56.388 56.287 -0.037 0.000 0.913 38 K CB 0.490 32.955 32.500 -0.057 0.000 1.008 38 K HN 0.097 nan 8.250 nan 0.000 0.490 39 T N 0.799 115.352 114.554 -0.002 0.000 2.904 39 T HA 0.132 4.482 4.350 0.000 0.000 0.290 39 T C 1.357 176.071 174.700 0.023 0.000 1.018 39 T CA -0.013 62.092 62.100 0.008 0.000 1.075 39 T CB 1.282 70.156 68.868 0.010 0.000 0.986 39 T HN 0.656 nan 8.240 nan 0.000 0.523 40 A N 3.036 125.871 122.820 0.025 0.000 1.917 40 A HA -0.038 4.282 4.320 0.000 0.000 0.219 40 A C 2.382 179.998 177.584 0.053 0.000 1.182 40 A CA 2.244 54.305 52.037 0.041 0.000 0.633 40 A CB -1.237 17.783 19.000 0.034 0.000 0.819 40 A HN 0.919 nan 8.150 nan 0.000 0.448 41 G N -0.992 107.835 108.800 0.045 0.000 2.421 41 G HA2 -0.132 3.828 3.960 0.000 0.000 0.217 41 G HA3 -0.132 3.828 3.960 0.000 0.000 0.217 41 G C 1.428 176.363 174.900 0.058 0.000 1.143 41 G CA 0.880 46.010 45.100 0.050 0.000 0.784 41 G HN 0.653 nan 8.290 nan 0.000 0.541 42 E N 0.407 120.639 120.200 0.053 0.000 2.106 42 E HA 0.005 4.355 4.350 0.000 0.000 0.192 42 E C 2.885 179.546 176.600 0.102 0.000 0.984 42 E CA 0.715 57.151 56.400 0.061 0.000 0.806 42 E CB -0.117 29.601 29.700 0.030 0.000 0.750 42 E HN 0.399 nan 8.360 nan 0.000 0.458 43 A N 0.745 123.622 122.820 0.096 0.000 1.930 43 A HA -0.119 4.201 4.320 0.000 0.000 0.217 43 A C 2.427 180.115 177.584 0.175 0.000 1.175 43 A CA 0.959 53.084 52.037 0.148 0.000 0.627 43 A CB -0.422 18.647 19.000 0.115 0.000 0.815 43 A HN 0.105 nan 8.150 nan 0.000 0.443 44 V N 0.538 120.525 119.914 0.121 0.000 2.307 44 V HA -0.205 3.915 4.120 0.000 0.000 0.245 44 V C 2.097 178.243 176.094 0.087 0.000 1.045 44 V CA 2.162 64.521 62.300 0.098 0.000 1.024 44 V CB -0.744 31.124 31.823 0.075 0.000 0.651 44 V HN 0.479 nan 8.190 nan 0.000 0.449 45 D N -1.012 119.443 120.400 0.092 0.000 2.144 45 D HA -0.189 4.451 4.640 0.000 0.000 0.199 45 D C 1.905 178.260 176.300 0.092 0.000 0.984 45 D CA 1.430 55.477 54.000 0.078 0.000 0.834 45 D CB -0.203 40.644 40.800 0.077 0.000 0.955 45 D HN 0.580 nan 8.370 nan 0.000 0.465 46 Y N 1.450 121.762 120.300 0.020 0.000 2.133 46 Y HA -0.097 4.453 4.550 0.000 0.000 0.287 46 Y C 2.162 178.074 175.900 0.019 0.000 1.134 46 Y CA 1.252 59.362 58.100 0.016 0.000 1.133 46 Y CB -0.509 37.955 38.460 0.006 0.000 0.987 46 Y HN -0.126 nan 8.280 nan 0.000 0.502 47 L N 0.084 121.245 121.223 -0.103 0.000 2.275 47 L HA -0.165 4.175 4.340 0.000 0.000 0.215 47 L C 2.182 178.981 176.870 -0.118 0.000 1.119 47 L CA 1.434 56.177 54.840 -0.162 0.000 0.790 47 L CB -0.454 41.615 42.059 0.017 0.000 0.919 47 L HN 0.310 nan 8.230 nan 0.000 0.443 48 E N 0.091 120.253 120.200 -0.064 0.000 2.158 48 E HA -0.101 4.249 4.350 0.000 0.000 0.191 48 E C 2.273 178.834 176.600 -0.066 0.000 0.982 48 E CA 0.857 57.233 56.400 -0.040 0.000 0.823 48 E CB -0.017 29.679 29.700 -0.006 0.000 0.766 48 E HN 0.474 nan 8.360 nan 0.000 0.468 49 A N 0.684 123.444 122.820 -0.100 0.000 2.067 49 A HA -0.052 4.268 4.320 0.000 0.000 0.217 49 A C 2.307 179.821 177.584 -0.116 0.000 1.156 49 A CA 0.583 52.564 52.037 -0.094 0.000 0.683 49 A CB -0.099 18.857 19.000 -0.073 0.000 0.808 49 A HN 0.076 nan 8.150 nan 0.000 0.455 50 V N 0.013 119.810 119.914 -0.194 0.000 2.407 50 V HA -0.180 3.940 4.120 0.000 0.000 0.245 50 V C 2.324 178.400 176.094 -0.030 0.000 1.041 50 V CA 1.729 63.957 62.300 -0.121 0.000 1.040 50 V CB -0.577 31.082 31.823 -0.273 0.000 0.671 50 V HN 0.566 nan 8.190 nan 0.000 0.455 51 I N 0.048 120.582 120.570 -0.059 0.000 2.361 51 I HA -0.201 3.970 4.170 0.000 0.000 0.251 51 I C 2.472 178.553 176.117 -0.061 0.000 1.133 51 I CA 1.326 62.604 61.300 -0.037 0.000 1.413 51 I CB -0.181 37.805 38.000 -0.024 0.000 1.073 51 I HN 0.295 nan 8.210 nan 0.000 0.424 52 E N 0.708 120.863 120.200 -0.075 0.000 2.285 52 E HA 0.006 4.356 4.350 0.000 0.000 0.194 52 E C 1.482 177.985 176.600 -0.162 0.000 0.997 52 E CA 0.839 57.183 56.400 -0.093 0.000 0.845 52 E CB 0.030 29.688 29.700 -0.069 0.000 0.782 52 E HN 0.415 nan 8.360 nan 0.000 0.491 53 G N 0.500 109.175 108.800 -0.208 0.000 2.132 53 G HA2 -0.231 3.729 3.960 0.000 0.000 0.234 53 G HA3 -0.231 3.729 3.960 0.000 0.000 0.234 53 G C 0.457 175.159 174.900 -0.330 0.000 0.989 53 G CA 0.467 45.264 45.100 -0.505 0.000 0.676 53 G HN 0.295 nan 8.290 nan 0.000 0.522 54 D N -0.489 119.853 120.400 -0.097 0.000 2.354 54 D HA 0.196 4.836 4.640 0.000 0.000 0.209 54 D C 1.016 177.363 176.300 0.077 0.000 1.015 54 D CA 0.843 54.834 54.000 -0.016 0.000 0.867 54 D CB 0.528 41.314 40.800 -0.024 0.000 0.933 54 D HN 0.494 nan 8.370 nan 0.000 0.520 55 Q N 0.527 120.400 119.800 0.121 0.000 2.274 55 Q HA 0.310 4.650 4.340 0.000 0.000 0.268 55 Q C -2.713 173.346 176.000 0.099 0.000 1.015 55 Q CA -1.740 54.125 55.803 0.104 0.000 0.775 55 Q CB 3.448 32.177 28.738 -0.015 0.000 1.256 55 Q HN -0.099 nan 8.270 nan 0.000 0.442 56 P HA 0.199 nan 4.420 nan 0.000 0.286 56 P C -0.841 176.390 177.300 -0.114 0.000 1.261 56 P CA -0.419 62.486 63.100 -0.325 0.000 0.821 56 P CB 1.403 32.844 31.700 -0.432 0.000 1.013 57 V N 4.874 124.685 119.914 -0.172 0.000 2.383 57 V HA 0.223 4.343 4.120 0.000 0.000 0.275 57 V C -2.070 174.077 176.094 0.088 0.000 1.036 57 V CA -1.963 60.379 62.300 0.071 0.000 0.889 57 V CB 0.917 32.823 31.823 0.138 0.000 0.985 57 V HN 0.516 nan 8.190 nan 0.000 0.459 58 P HA 0.135 nan 4.420 nan 0.000 0.267 58 P C -0.671 176.830 177.300 0.334 0.000 1.209 58 P CA 0.341 63.550 63.100 0.181 0.000 0.763 58 P CB 0.083 31.826 31.700 0.072 0.000 0.816 59 F N 3.552 123.522 119.950 0.034 0.000 2.291 59 F HA 0.243 4.770 4.527 0.000 0.000 0.368 59 F C 1.433 177.233 175.800 -0.001 0.000 1.085 59 F CA -0.480 57.529 58.000 0.016 0.000 1.165 59 F CB 0.934 39.983 39.000 0.082 0.000 1.429 59 F HN 0.256 nan 8.300 nan 0.000 0.503 60 K N 1.310 121.579 120.400 -0.218 0.000 2.242 60 K HA -0.040 4.280 4.320 0.000 0.000 0.200 60 K C 1.647 178.026 176.600 -0.367 0.000 1.050 60 K CA 0.448 56.324 56.287 -0.685 0.000 0.981 60 K CB 0.312 32.186 32.500 -1.043 0.000 0.795 60 K HN 0.571 nan 8.250 nan 0.000 0.477 61 Q N 0.077 119.686 119.800 -0.319 0.000 2.263 61 Q HA 0.001 4.341 4.340 0.000 0.000 0.196 61 Q C 0.216 175.955 176.000 -0.436 0.000 0.965 61 Q CA 0.474 56.026 55.803 -0.417 0.000 0.851 61 Q CB 0.660 29.041 28.738 -0.594 0.000 0.948 61 Q HN 0.347 nan 8.270 nan 0.000 0.516 62 H N 1.733 120.741 119.070 -0.104 0.000 2.652 62 H HA 0.120 4.676 4.556 0.000 0.000 0.233 62 H C -0.336 175.059 175.328 0.111 0.000 1.762 62 H CA -0.024 55.993 56.048 -0.052 0.000 1.285 62 H CB -0.150 29.508 29.762 -0.172 0.000 1.668 62 H HN 0.405 nan 8.280 nan 0.000 0.550 63 N N -0.434 118.405 118.700 0.231 0.000 2.200 63 N HA -0.079 4.661 4.740 0.000 0.000 0.224 63 N C -0.041 175.603 175.510 0.224 0.000 1.179 63 N CA -0.396 52.842 53.050 0.314 0.000 0.877 63 N CB 0.097 38.813 38.487 0.382 0.000 1.072 63 N HN 0.074 nan 8.380 nan 0.000 0.519 64 S N -0.349 115.455 115.700 0.172 0.000 2.506 64 S HA 0.449 4.919 4.470 0.000 0.000 0.291 64 S C 1.390 176.056 174.600 0.110 0.000 1.230 64 S CA 0.117 58.391 58.200 0.123 0.000 1.107 64 S CB -0.007 63.251 63.200 0.097 0.000 0.942 64 S HN 0.727 nan 8.310 nan 0.000 0.502 65 G N 1.818 110.669 108.800 0.085 0.000 2.195 65 G HA2 -0.261 3.699 3.960 0.000 0.000 0.246 65 G HA3 -0.261 3.699 3.960 0.000 0.000 0.246 65 G C 0.081 175.013 174.900 0.053 0.000 0.984 65 G CA -0.175 44.958 45.100 0.056 0.000 0.633 65 G HN 1.131 nan 8.290 nan 0.000 0.525 66 V N 2.007 121.976 119.914 0.091 0.000 2.529 66 V HA 0.512 4.632 4.120 0.000 0.000 0.292 66 V C 1.543 177.662 176.094 0.041 0.000 1.028 66 V CA 0.263 62.603 62.300 0.066 0.000 1.074 66 V CB 0.920 32.804 31.823 0.102 0.000 0.958 66 V HN 0.769 nan 8.190 nan 0.000 0.481 67 G N 3.258 112.052 108.800 -0.010 0.000 2.483 67 G HA2 0.223 4.183 3.960 0.000 0.000 0.248 67 G HA3 0.223 4.183 3.960 0.000 0.000 0.248 67 G C -0.224 174.706 174.900 0.050 0.000 1.248 67 G CA -0.396 44.681 45.100 -0.038 0.000 0.838 67 G HN 0.852 nan 8.290 nan 0.000 0.566 68 H N 0.861 119.882 119.070 -0.080 0.000 2.732 68 H HA 0.204 4.760 4.556 0.000 0.000 0.351 68 H C -0.061 175.219 175.328 -0.080 0.000 1.090 68 H CA -0.219 55.770 56.048 -0.099 0.000 1.431 68 H CB 0.985 30.681 29.762 -0.109 0.000 1.447 68 H HN 0.102 nan 8.280 nan 0.000 0.582 69 K N 1.635 122.050 120.400 0.025 0.000 2.376 69 K HA 0.088 4.408 4.320 0.000 0.000 0.257 69 K C 0.839 177.436 176.600 -0.005 0.000 0.939 69 K CA -0.391 55.893 56.287 -0.005 0.000 0.809 69 K CB 2.042 34.498 32.500 -0.074 0.000 1.121 69 K HN 0.735 nan 8.250 nan 0.000 0.425 70 S N 2.355 118.064 115.700 0.014 0.000 2.383 70 S HA -0.175 4.295 4.470 0.000 0.000 0.229 70 S C 1.308 175.913 174.600 0.009 0.000 1.030 70 S CA 1.112 59.317 58.200 0.008 0.000 1.002 70 S CB -0.094 63.116 63.200 0.016 0.000 0.829 70 S HN 0.579 nan 8.310 nan 0.000 0.467 71 K N 0.864 121.278 120.400 0.024 0.000 2.504 71 K HA 0.170 4.490 4.320 0.000 0.000 0.195 71 K C -0.300 176.318 176.600 0.031 0.000 1.036 71 K CA 0.113 56.420 56.287 0.033 0.000 0.984 71 K CB -0.112 32.422 32.500 0.057 0.000 0.788 71 K HN 0.258 nan 8.250 nan 0.000 0.488 72 V N 2.376 122.300 119.914 0.016 0.000 2.455 72 V HA 0.005 4.125 4.120 0.000 0.000 0.273 72 V C 0.130 176.245 176.094 0.037 0.000 1.045 72 V CA -0.339 61.983 62.300 0.036 0.000 0.976 72 V CB 0.937 32.787 31.823 0.045 0.000 0.993 72 V HN 0.146 nan 8.190 nan 0.000 0.475 73 D N 3.801 124.231 120.400 0.050 0.000 2.198 73 D HA 0.408 5.048 4.640 0.000 0.000 0.245 73 D C 1.077 177.420 176.300 0.072 0.000 1.079 73 D CA 0.825 54.849 54.000 0.041 0.000 0.854 73 D CB 1.728 42.543 40.800 0.026 0.000 1.148 73 D HN 0.834 nan 8.370 nan 0.000 0.456 74 G N 3.752 112.589 108.800 0.061 0.000 2.184 74 G HA2 -0.264 3.696 3.960 0.000 0.000 0.264 74 G HA3 -0.264 3.696 3.960 0.000 0.000 0.264 74 G C 0.057 175.078 174.900 0.202 0.000 0.975 74 G CA 0.473 45.629 45.100 0.094 0.000 0.642 74 G HN 0.554 nan 8.290 nan 0.000 0.536 75 W N -0.110 121.146 121.300 -0.073 0.000 3.038 75 W HA 0.451 5.111 4.660 0.000 0.000 0.347 75 W C 0.058 176.490 176.519 -0.145 0.000 1.219 75 W CA 0.345 57.633 57.345 -0.095 0.000 1.142 75 W CB 1.195 30.613 29.460 -0.070 0.000 1.484 75 W HN 0.088 nan 8.180 nan 0.000 0.586 76 D N 0.954 120.768 120.400 -0.977 0.000 2.856 76 D HA 0.204 4.844 4.640 0.000 0.000 0.283 76 D C 0.500 176.509 176.300 -0.485 0.000 1.051 76 D CA 0.248 53.739 54.000 -0.848 0.000 0.965 76 D CB -0.734 39.216 40.800 -1.416 0.000 1.201 76 D HN 0.265 nan 8.370 nan 0.000 0.474 77 A N -0.105 122.506 122.820 -0.349 0.000 2.401 77 A HA 0.654 4.974 4.320 0.000 0.000 0.259 77 A C 0.495 178.156 177.584 0.128 0.000 1.103 77 A CA 0.348 52.422 52.037 0.063 0.000 0.789 77 A CB 0.411 19.552 19.000 0.235 0.000 1.035 77 A HN 0.525 nan 8.150 nan 0.000 0.491 78 G N 0.958 109.681 108.800 -0.129 0.000 2.632 78 G HA2 0.594 4.554 3.960 0.000 0.000 0.292 78 G HA3 0.594 4.554 3.960 0.000 0.000 0.292 78 G C -0.984 173.450 174.900 -0.776 0.000 1.465 78 G CA -0.705 44.157 45.100 -0.396 0.000 0.824 78 G HN 0.827 nan 8.290 nan 0.000 0.509 79 R N -1.410 118.384 120.500 -1.178 0.000 2.906 79 R HA 0.529 4.869 4.340 0.000 0.000 0.258 79 R C -1.364 174.355 176.300 -0.967 0.000 1.156 79 R CA -0.895 54.551 56.100 -1.090 0.000 0.996 79 R CB 1.660 31.307 30.300 -1.089 0.000 1.259 79 R HN 0.510 nan 8.270 nan 0.000 0.462 80 Y N 0.963 121.097 120.300 -0.277 0.000 2.638 80 Y HA 0.276 4.826 4.550 0.000 0.000 0.367 80 Y C -1.919 173.892 175.900 -0.149 0.000 1.001 80 Y CA -1.938 56.055 58.100 -0.179 0.000 1.133 80 Y CB 0.722 39.099 38.460 -0.137 0.000 1.199 80 Y HN 0.167 nan 8.280 nan 0.000 0.642 81 P HA 0.032 nan 4.420 nan 0.000 0.263 81 P C 0.270 177.576 177.300 0.011 0.000 1.601 81 P CA 0.129 63.174 63.100 -0.092 0.000 1.161 81 P CB 0.667 32.194 31.700 -0.288 0.000 1.730 82 E N 2.916 123.141 120.200 0.042 0.000 2.110 82 E HA -0.220 4.130 4.350 0.000 0.000 0.193 82 E C 1.758 178.402 176.600 0.074 0.000 0.988 82 E CA 0.771 57.199 56.400 0.046 0.000 0.804 82 E CB -0.236 29.485 29.700 0.035 0.000 0.745 82 E HN 0.262 nan 8.360 nan 0.000 0.458 83 K N 0.840 121.301 120.400 0.101 0.000 2.002 83 K HA -0.125 4.195 4.320 0.000 0.000 0.209 83 K C 2.243 178.930 176.600 0.145 0.000 1.048 83 K CA 1.464 57.820 56.287 0.115 0.000 0.930 83 K CB -0.303 32.270 32.500 0.122 0.000 0.714 83 K HN 0.218 nan 8.250 nan 0.000 0.438 84 A N 0.102 123.033 122.820 0.185 0.000 2.066 84 A HA -0.057 4.263 4.320 0.000 0.000 0.218 84 A C 2.044 179.794 177.584 0.277 0.000 1.157 84 A CA 1.611 53.798 52.037 0.250 0.000 0.670 84 A CB -0.273 18.883 19.000 0.259 0.000 0.804 84 A HN 0.318 nan 8.150 nan 0.000 0.453 85 S N -0.430 115.354 115.700 0.141 0.000 2.395 85 S HA -0.060 4.410 4.470 0.000 0.000 0.225 85 S C 1.885 176.578 174.600 0.156 0.000 1.027 85 S CA 1.214 59.475 58.200 0.102 0.000 0.965 85 S CB -0.115 63.091 63.200 0.009 0.000 0.812 85 S HN 0.624 nan 8.310 nan 0.000 0.482 86 K N 1.302 121.777 120.400 0.126 0.000 2.148 86 K HA 0.072 4.392 4.320 0.000 0.000 0.204 86 K C 2.195 178.868 176.600 0.123 0.000 1.050 86 K CA 1.029 57.378 56.287 0.104 0.000 0.942 86 K CB -0.182 32.364 32.500 0.076 0.000 0.724 86 K HN 0.310 nan 8.250 nan 0.000 0.446 87 A N 0.241 123.158 122.820 0.162 0.000 1.970 87 A HA -0.054 4.266 4.320 0.000 0.000 0.216 87 A C 1.727 179.374 177.584 0.105 0.000 1.170 87 A CA 0.890 52.999 52.037 0.121 0.000 0.645 87 A CB -0.403 18.670 19.000 0.123 0.000 0.816 87 A HN 0.168 nan 8.150 nan 0.000 0.447 88 F N -0.096 119.880 119.950 0.043 0.000 2.325 88 F HA 0.065 4.592 4.527 0.000 0.000 0.299 88 F C 1.932 177.758 175.800 0.044 0.000 1.090 88 F CA 0.778 58.805 58.000 0.045 0.000 1.392 88 F CB -0.093 38.938 39.000 0.052 0.000 1.053 88 F HN 0.100 nan 8.300 nan 0.000 0.521 89 L N -0.668 120.678 121.223 0.205 0.000 2.156 89 L HA -0.173 4.167 4.340 0.000 0.000 0.208 89 L C 1.706 178.624 176.870 0.079 0.000 1.095 89 L CA 0.997 55.914 54.840 0.127 0.000 0.770 89 L CB -0.467 41.651 42.059 0.099 0.000 0.914 89 L HN -0.013 nan 8.230 nan 0.000 0.439 90 D N -0.169 120.266 120.400 0.059 0.000 2.183 90 D HA -0.153 4.487 4.640 0.000 0.000 0.203 90 D C 1.954 178.260 176.300 0.009 0.000 0.969 90 D CA 0.795 54.811 54.000 0.028 0.000 0.842 90 D CB 0.072 40.882 40.800 0.016 0.000 0.957 90 D HN 0.098 nan 8.370 nan 0.000 0.484 91 L N -0.033 121.182 121.223 -0.014 0.000 2.109 91 L HA 0.025 4.365 4.340 0.000 0.000 0.207 91 L C 1.772 178.649 176.870 0.011 0.000 1.086 91 L CA 1.320 56.134 54.840 -0.043 0.000 0.760 91 L CB -0.178 41.783 42.059 -0.163 0.000 0.910 91 L HN 0.011 nan 8.230 nan 0.000 0.437 92 L N -0.790 120.462 121.223 0.048 0.000 2.313 92 L HA -0.069 4.271 4.340 0.000 0.000 0.214 92 L C 2.415 179.317 176.870 0.053 0.000 1.119 92 L CA 0.903 55.781 54.840 0.065 0.000 0.809 92 L CB -0.369 41.748 42.059 0.096 0.000 0.933 92 L HN 0.411 nan 8.230 nan 0.000 0.449 93 E N 0.587 120.815 120.200 0.046 0.000 2.112 93 E HA -0.229 4.121 4.350 0.000 0.000 0.190 93 E C 1.864 178.485 176.600 0.035 0.000 0.979 93 E CA 1.190 57.614 56.400 0.040 0.000 0.814 93 E CB 0.162 29.883 29.700 0.035 0.000 0.762 93 E HN 0.418 nan 8.360 nan 0.000 0.460 94 N N 0.123 118.840 118.700 0.030 0.000 2.106 94 N HA -0.122 4.618 4.740 0.000 0.000 0.188 94 N C 1.734 177.268 175.510 0.040 0.000 1.029 94 N CA 1.727 54.794 53.050 0.028 0.000 0.848 94 N CB -0.185 38.314 38.487 0.021 0.000 1.007 94 N HN 0.211 nan 8.380 nan 0.000 0.423 95 A N 0.045 122.890 122.820 0.041 0.000 1.883 95 A HA -0.100 4.220 4.320 0.000 0.000 0.217 95 A C 2.331 179.944 177.584 0.049 0.000 1.186 95 A CA 1.705 53.768 52.037 0.044 0.000 0.624 95 A CB -0.972 18.051 19.000 0.039 0.000 0.822 95 A HN 0.211 nan 8.150 nan 0.000 0.444 96 V N -0.240 119.704 119.914 0.050 0.000 2.515 96 V HA -0.117 4.003 4.120 0.000 0.000 0.250 96 V C 2.713 178.853 176.094 0.076 0.000 1.058 96 V CA 1.713 64.049 62.300 0.059 0.000 1.064 96 V CB -1.199 30.656 31.823 0.054 0.000 0.675 96 V HN 0.627 nan 8.190 nan 0.000 0.461 97 G N 0.032 108.871 108.800 0.066 0.000 2.403 97 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 97 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 97 G C 1.367 176.325 174.900 0.097 0.000 1.154 97 G CA 0.907 46.047 45.100 0.066 0.000 0.784 97 G HN 0.607 nan 8.290 nan 0.000 0.538 98 N N 0.737 119.496 118.700 0.098 0.000 2.244 98 N HA 0.031 4.771 4.740 0.000 0.000 0.183 98 N C 2.508 178.140 175.510 0.203 0.000 1.016 98 N CA 0.626 53.758 53.050 0.137 0.000 0.866 98 N CB -0.076 38.473 38.487 0.103 0.000 0.980 98 N HN 0.350 nan 8.380 nan 0.000 0.430 99 A N 1.485 124.418 122.820 0.189 0.000 1.873 99 A HA -0.146 4.175 4.320 0.000 0.000 0.215 99 A C 1.657 179.432 177.584 0.319 0.000 1.186 99 A CA 1.418 53.631 52.037 0.293 0.000 0.616 99 A CB -0.249 18.848 19.000 0.162 0.000 0.823 99 A HN 0.110 nan 8.150 nan 0.000 0.442 100 D N -1.447 119.075 120.400 0.204 0.000 2.178 100 D HA -0.124 4.516 4.640 0.000 0.000 0.202 100 D C 1.662 178.045 176.300 0.139 0.000 0.974 100 D CA 1.517 55.608 54.000 0.153 0.000 0.841 100 D CB -0.402 40.469 40.800 0.118 0.000 0.953 100 D HN 0.666 nan 8.370 nan 0.000 0.478 101 H N 0.808 119.913 119.070 0.059 0.000 2.462 101 H HA 0.073 4.629 4.556 0.000 0.000 0.292 101 H C 1.442 176.771 175.328 0.002 0.000 1.049 101 H CA 1.231 57.297 56.048 0.029 0.000 1.334 101 H CB 0.182 29.966 29.762 0.035 0.000 1.404 101 H HN 0.085 nan 8.280 nan 0.000 0.544 102 Q N -0.986 118.812 119.800 -0.004 0.000 2.403 102 Q HA 0.166 4.506 4.340 0.000 0.000 0.203 102 Q C 0.831 176.614 176.000 -0.361 0.000 0.932 102 Q CA 0.366 56.076 55.803 -0.154 0.000 0.945 102 Q CB 0.859 29.611 28.738 0.024 0.000 1.045 102 Q HN 0.683 nan 8.270 nan 0.000 0.511 103 G N 0.198 108.860 108.800 -0.229 0.000 2.141 103 G HA2 -0.256 3.704 3.960 0.000 0.000 0.231 103 G HA3 -0.256 3.704 3.960 0.000 0.000 0.231 103 G C -0.104 174.655 174.900 -0.235 0.000 0.984 103 G CA -0.338 44.614 45.100 -0.247 0.000 0.660 103 G HN 0.262 nan 8.290 nan 0.000 0.525 104 F N 0.195 120.146 119.950 0.001 0.000 2.362 104 F HA 0.563 5.090 4.527 0.000 0.000 0.311 104 F C 0.811 176.618 175.800 0.013 0.000 1.161 104 F CA -0.410 57.593 58.000 0.006 0.000 1.085 104 F CB 0.723 39.729 39.000 0.009 0.000 1.311 104 F HN -0.041 nan 8.300 nan 0.000 0.524 105 D N 0.452 121.007 120.400 0.259 0.000 2.518 105 D HA 0.203 4.843 4.640 0.000 0.000 0.230 105 D C 1.137 177.506 176.300 0.115 0.000 1.138 105 D CA -0.102 53.981 54.000 0.138 0.000 0.964 105 D CB 0.607 41.467 40.800 0.100 0.000 1.011 105 D HN 0.589 nan 8.370 nan 0.000 0.517 106 G N 2.595 111.466 108.800 0.118 0.000 2.574 106 G HA2 -0.338 3.622 3.960 0.000 0.000 0.220 106 G HA3 -0.338 3.622 3.960 0.000 0.000 0.220 106 G C 1.260 176.186 174.900 0.044 0.000 1.173 106 G CA 0.754 45.900 45.100 0.076 0.000 0.772 106 G HN 0.532 nan 8.290 nan 0.000 0.585 107 E N 0.530 120.759 120.200 0.048 0.000 2.085 107 E HA -0.059 4.291 4.350 0.000 0.000 0.194 107 E C 2.810 179.429 176.600 0.031 0.000 0.994 107 E CA 0.824 57.248 56.400 0.040 0.000 0.801 107 E CB -0.216 29.509 29.700 0.041 0.000 0.743 107 E HN 0.446 nan 8.360 nan 0.000 0.453 108 A N 0.825 123.664 122.820 0.031 0.000 2.209 108 A HA -0.009 4.311 4.320 0.000 0.000 0.212 108 A C 1.151 178.739 177.584 0.007 0.000 1.158 108 A CA 0.255 52.306 52.037 0.023 0.000 0.742 108 A CB -0.272 18.746 19.000 0.030 0.000 0.790 108 A HN 0.113 nan 8.150 nan 0.000 0.472 109 M N 1.200 120.796 119.600 -0.006 0.000 2.238 109 M HA 0.120 4.600 4.480 0.000 0.000 0.347 109 M C -0.208 176.074 176.300 -0.031 0.000 1.173 109 M CA 0.197 55.472 55.300 -0.042 0.000 1.147 109 M CB 0.703 33.244 32.600 -0.098 0.000 1.547 109 M HN 0.129 nan 8.290 nan 0.000 0.455 110 T N 3.678 118.210 114.554 -0.036 0.000 2.884 110 T HA 0.358 4.708 4.350 0.000 0.000 0.298 110 T C 0.371 175.059 174.700 -0.019 0.000 0.998 110 T CA -0.411 61.676 62.100 -0.022 0.000 1.124 110 T CB 0.371 69.226 68.868 -0.021 0.000 0.931 110 T HN 0.451 nan 8.240 nan 0.000 0.531 111 I N 3.616 124.185 120.570 -0.001 0.000 2.311 111 I HA 0.102 4.272 4.170 0.000 0.000 0.297 111 I C 1.691 177.823 176.117 0.026 0.000 1.131 111 I CA -0.092 61.218 61.300 0.016 0.000 1.289 111 I CB 0.424 38.440 38.000 0.026 0.000 1.446 111 I HN 0.702 nan 8.210 nan 0.000 0.524 112 K N 5.244 125.666 120.400 0.036 0.000 2.062 112 K HA -0.051 4.269 4.320 0.000 0.000 0.205 112 K C 0.582 177.269 176.600 0.145 0.000 1.051 112 K CA 1.154 57.477 56.287 0.060 0.000 0.941 112 K CB 0.317 32.839 32.500 0.037 0.000 0.719 112 K HN 0.572 nan 8.250 nan 0.000 0.440 113 H N -1.057 118.030 119.070 0.029 0.000 2.974 113 H HA 0.346 4.902 4.556 0.000 0.000 0.366 113 H C -2.102 173.277 175.328 0.084 0.000 1.155 113 H CA -0.723 55.358 56.048 0.057 0.000 1.186 113 H CB 2.198 32.003 29.762 0.072 0.000 1.799 113 H HN -0.068 nan 8.280 nan 0.000 0.541 114 V N 3.699 123.370 119.914 -0.404 0.000 2.697 114 V HA 0.684 4.804 4.120 0.000 0.000 0.296 114 V C -1.775 174.139 176.094 -0.299 0.000 1.140 114 V CA 0.150 62.313 62.300 -0.228 0.000 0.921 114 V CB 1.100 32.934 31.823 0.018 0.000 1.036 114 V HN 0.973 nan 8.190 nan 0.000 0.438 115 A N 5.230 127.914 122.820 -0.227 0.000 2.520 115 A HA 1.016 5.336 4.320 0.000 0.000 0.298 115 A C -0.554 176.978 177.584 -0.086 0.000 1.051 115 A CA -0.071 51.867 52.037 -0.166 0.000 0.690 115 A CB 1.971 20.865 19.000 -0.177 0.000 1.281 115 A HN 2.134 nan 8.150 nan 0.000 0.402 116 A N 1.360 124.113 122.820 -0.112 0.000 2.324 116 A HA 0.796 5.116 4.320 0.000 0.000 0.330 116 A C -0.797 176.753 177.584 -0.057 0.000 1.165 116 A CA -0.356 51.710 52.037 0.048 0.000 0.813 116 A CB 0.403 19.539 19.000 0.226 0.000 1.197 116 A HN 0.960 nan 8.150 nan 0.000 0.484 117 H N 0.444 119.653 119.070 0.231 0.000 2.667 117 H HA 0.412 4.968 4.556 0.000 0.000 0.353 117 H C -0.511 174.632 175.328 -0.308 0.000 1.072 117 H CA -0.595 55.480 56.048 0.044 0.000 1.214 117 H CB 1.702 31.454 29.762 -0.017 0.000 1.600 117 H HN 0.649 nan 8.280 nan 0.000 0.527 118 K N 2.819 122.787 120.400 -0.720 0.000 2.292 118 K HA 0.162 4.482 4.320 0.000 0.000 0.290 118 K C 0.075 176.467 176.600 -0.346 0.000 1.083 118 K CA -0.119 55.677 56.287 -0.818 0.000 0.918 118 K CB 0.448 32.204 32.500 -1.240 0.000 1.089 118 K HN 0.451 nan 8.250 nan 0.000 0.473 119 V N 3.036 122.816 119.914 -0.224 0.000 3.235 119 V HA 0.155 4.275 4.120 0.000 0.000 0.259 119 V C 0.896 176.917 176.094 -0.122 0.000 1.133 119 V CA 1.095 63.313 62.300 -0.138 0.000 1.128 119 V CB 0.081 31.843 31.823 -0.102 0.000 0.757 119 V HN 1.050 nan 8.190 nan 0.000 0.469 120 G N -0.522 108.193 108.800 -0.141 0.000 2.343 120 G HA2 0.284 4.244 3.960 0.000 0.000 0.289 120 G HA3 0.284 4.244 3.960 0.000 0.000 0.289 120 G C -1.676 173.164 174.900 -0.100 0.000 1.295 120 G CA -0.724 44.313 45.100 -0.105 0.000 0.869 120 G HN 0.097 nan 8.290 nan 0.000 0.522 121 E N -0.142 120.016 120.200 -0.070 0.000 2.272 121 E HA 0.344 4.694 4.350 0.000 0.000 0.269 121 E C -0.872 175.707 176.600 -0.035 0.000 0.877 121 E CA -0.666 55.700 56.400 -0.057 0.000 0.755 121 E CB 2.725 32.393 29.700 -0.053 0.000 1.192 121 E HN 0.494 nan 8.360 nan 0.000 0.422 122 Q N 3.427 123.212 119.800 -0.026 0.000 2.361 122 Q HA 0.060 4.400 4.340 0.000 0.000 0.250 122 Q C -0.517 175.486 176.000 0.005 0.000 1.023 122 Q CA -0.427 55.371 55.803 -0.008 0.000 0.915 122 Q CB 0.596 29.333 28.738 -0.002 0.000 1.238 122 Q HN 0.377 nan 8.270 nan 0.000 0.451 123 Q N 2.086 121.892 119.800 0.010 0.000 2.330 123 Q HA 0.256 4.596 4.340 0.000 0.000 0.279 123 Q C -0.118 175.913 176.000 0.051 0.000 1.024 123 Q CA 0.479 56.298 55.803 0.026 0.000 0.900 123 Q CB 1.177 29.926 28.738 0.019 0.000 1.221 123 Q HN 0.764 nan 8.270 nan 0.000 0.396 124 G N 1.364 110.214 108.800 0.084 0.000 2.672 124 G HA2 0.648 4.608 3.960 0.000 0.000 0.292 124 G HA3 0.648 4.608 3.960 0.000 0.000 0.292 124 G C -1.370 173.619 174.900 0.149 0.000 1.375 124 G CA -0.648 44.530 45.100 0.131 0.000 0.890 124 G HN 0.390 nan 8.290 nan 0.000 0.476 125 R N -0.463 120.114 120.500 0.129 0.000 2.564 125 R HA 0.609 4.949 4.340 0.000 0.000 0.284 125 R C -1.137 175.172 176.300 0.014 0.000 1.031 125 R CA -0.816 55.339 56.100 0.090 0.000 0.904 125 R CB 1.916 32.241 30.300 0.042 0.000 1.199 125 R HN 0.520 nan 8.270 nan 0.000 0.443 126 K N 4.201 124.591 120.400 -0.016 0.000 2.323 126 K HA 0.573 4.893 4.320 0.000 0.000 0.259 126 K C -2.699 173.813 176.600 -0.145 0.000 0.947 126 K CA -2.234 53.915 56.287 -0.230 0.000 0.819 126 K CB 1.702 33.875 32.500 -0.546 0.000 1.109 126 K HN 0.259 nan 8.250 nan 0.000 0.429 127 P HA 0.226 nan 4.420 nan 0.000 0.271 127 P C -0.809 176.433 177.300 -0.097 0.000 1.220 127 P CA -0.312 62.730 63.100 -0.097 0.000 0.768 127 P CB 0.765 32.410 31.700 -0.092 0.000 0.848 128 R N 1.924 122.392 120.500 -0.054 0.000 2.943 128 R HA 0.767 5.107 4.340 0.000 0.000 0.246 128 R C 0.084 176.368 176.300 -0.026 0.000 1.201 128 R CA -1.180 54.898 56.100 -0.037 0.000 1.056 128 R CB 0.488 30.784 30.300 -0.008 0.000 1.243 128 R HN 0.419 nan 8.270 nan 0.000 0.498 129 A N 0.820 123.630 122.820 -0.016 0.000 2.366 129 A HA 0.325 4.645 4.320 0.000 0.000 0.250 129 A C 0.441 178.021 177.584 -0.006 0.000 1.099 129 A CA -0.094 51.936 52.037 -0.011 0.000 0.794 129 A CB -0.037 18.959 19.000 -0.006 0.000 1.056 129 A HN 0.775 nan 8.150 nan 0.000 0.499 130 M N -1.241 118.356 119.600 -0.005 0.000 2.818 130 M HA -0.196 4.284 4.480 0.000 0.000 0.194 130 M C 0.974 177.272 176.300 -0.004 0.000 0.586 130 M CA 1.480 56.778 55.300 -0.003 0.000 0.664 130 M CB -2.839 29.762 32.600 0.001 0.000 2.418 130 M HN 2.471 nan 8.290 nan 0.000 0.517 131 G N 0.452 109.247 108.800 -0.007 0.000 2.176 131 G HA2 -0.299 3.661 3.960 0.000 0.000 0.252 131 G HA3 -0.299 3.661 3.960 0.000 0.000 0.252 131 G C 0.097 174.994 174.900 -0.006 0.000 1.024 131 G CA 0.738 45.834 45.100 -0.008 0.000 0.755 131 G HN 0.833 nan 8.290 nan 0.000 0.507 132 R N -0.116 120.381 120.500 -0.005 0.000 2.803 132 R HA 0.831 5.171 4.340 0.000 0.000 0.276 132 R C -0.438 175.860 176.300 -0.003 0.000 0.978 132 R CA 0.025 56.124 56.100 -0.000 0.000 0.939 132 R CB 1.729 32.032 30.300 0.006 0.000 1.179 132 R HN 0.816 nan 8.270 nan 0.000 0.472 133 A N 1.505 124.327 122.820 0.004 0.000 2.401 133 A HA 0.618 4.938 4.320 0.000 0.000 0.310 133 A C -0.961 176.640 177.584 0.029 0.000 1.075 133 A CA -0.581 51.459 52.037 0.006 0.000 0.746 133 A CB 1.641 20.641 19.000 -0.001 0.000 1.277 133 A HN 0.869 nan 8.150 nan 0.000 0.425 134 S N 0.433 116.164 115.700 0.051 0.000 2.671 134 S HA 0.844 5.314 4.470 0.000 0.000 0.299 134 S C 0.080 174.763 174.600 0.138 0.000 1.116 134 S CA -0.170 58.083 58.200 0.088 0.000 0.912 134 S CB 1.370 64.632 63.200 0.104 0.000 1.130 134 S HN 2.087 nan 8.310 nan 0.000 0.501 135 A N 0.986 123.889 122.820 0.139 0.000 2.498 135 A HA 0.430 4.750 4.320 0.000 0.000 0.239 135 A C -0.414 177.346 177.584 0.293 0.000 1.068 135 A CA -0.342 51.791 52.037 0.160 0.000 0.766 135 A CB -0.120 18.931 19.000 0.085 0.000 1.003 135 A HN 0.929 nan 8.150 nan 0.000 0.497 136 W N 3.962 125.261 121.300 -0.001 0.000 1.851 136 W HA 0.195 4.855 4.660 0.000 0.000 0.303 136 W C -1.193 175.324 176.519 -0.003 0.000 0.969 136 W CA -0.802 56.542 57.345 -0.000 0.000 1.537 136 W CB 0.748 30.209 29.460 0.001 0.000 1.682 136 W HN 0.812 nan 8.180 nan 0.000 0.367 137 N N 1.179 119.860 118.700 -0.031 0.000 2.489 137 N HA 0.402 5.142 4.740 0.000 0.000 0.284 137 N C -0.531 174.920 175.510 -0.098 0.000 1.158 137 N CA -0.220 52.807 53.050 -0.037 0.000 0.965 137 N CB 1.666 40.134 38.487 -0.032 0.000 1.195 137 N HN -0.098 nan 8.380 nan 0.000 0.506 138 S N 0.998 116.665 115.700 -0.055 0.000 2.478 138 S HA 0.515 4.985 4.470 0.000 0.000 0.312 138 S C -2.607 171.957 174.600 -0.059 0.000 1.094 138 S CA -1.117 57.047 58.200 -0.060 0.000 1.081 138 S CB 1.882 65.067 63.200 -0.025 0.000 1.007 138 S HN 0.339 nan 8.310 nan 0.000 0.475 139 P HA 0.263 nan 4.420 nan 0.000 0.276 139 P C -0.992 176.271 177.300 -0.062 0.000 1.230 139 P CA -0.418 62.637 63.100 -0.074 0.000 0.776 139 P CB 0.377 32.041 31.700 -0.059 0.000 0.888 140 Q N 1.367 121.115 119.800 -0.086 0.000 2.347 140 Q HA 0.444 4.784 4.340 0.000 0.000 0.262 140 Q C -0.868 175.074 176.000 -0.096 0.000 0.980 140 Q CA -0.739 55.022 55.803 -0.071 0.000 0.867 140 Q CB 1.345 30.044 28.738 -0.066 0.000 1.242 140 Q HN 0.211 nan 8.270 nan 0.000 0.453 141 V N 2.203 122.087 119.914 -0.049 0.000 2.581 141 V HA 0.389 4.509 4.120 0.000 0.000 0.303 141 V C -0.608 175.475 176.094 -0.018 0.000 1.041 141 V CA -0.799 61.485 62.300 -0.026 0.000 0.907 141 V CB 2.084 33.960 31.823 0.088 0.000 0.994 141 V HN 0.667 nan 8.190 nan 0.000 0.442 142 D N 1.670 122.068 120.400 -0.005 0.000 2.350 142 D HA 0.673 5.313 4.640 0.000 0.000 0.245 142 D C -1.121 175.199 176.300 0.033 0.000 1.036 142 D CA -0.027 53.965 54.000 -0.014 0.000 0.848 142 D CB 2.217 43.000 40.800 -0.027 0.000 1.307 142 D HN 0.454 nan 8.370 nan 0.000 0.469 143 V N 1.936 121.822 119.914 -0.046 0.000 2.668 143 V HA 0.438 4.558 4.120 0.000 0.000 0.304 143 V C -1.297 174.745 176.094 -0.086 0.000 1.071 143 V CA -0.691 61.571 62.300 -0.063 0.000 0.894 143 V CB 1.701 33.383 31.823 -0.236 0.000 1.008 143 V HN 0.608 nan 8.190 nan 0.000 0.425 144 E N 6.099 126.293 120.200 -0.009 0.000 2.242 144 E HA 0.706 5.056 4.350 0.000 0.000 0.275 144 E C -1.205 175.451 176.600 0.092 0.000 1.002 144 E CA -0.932 55.482 56.400 0.023 0.000 0.841 144 E CB 2.521 32.243 29.700 0.037 0.000 1.109 144 E HN 0.564 nan 8.360 nan 0.000 0.394 145 L N 2.865 124.212 121.223 0.206 0.000 2.470 145 L HA 0.495 4.835 4.340 0.000 0.000 0.268 145 L C -1.834 175.151 176.870 0.191 0.000 0.964 145 L CA -0.531 54.401 54.840 0.153 0.000 0.839 145 L CB 1.764 43.869 42.059 0.076 0.000 1.276 145 L HN 0.732 nan 8.230 nan 0.000 0.403 146 I N 6.052 126.711 120.570 0.149 0.000 2.410 146 I HA 0.391 4.561 4.170 0.000 0.000 0.286 146 I C -0.763 175.365 176.117 0.017 0.000 1.009 146 I CA -0.473 60.866 61.300 0.064 0.000 1.111 146 I CB 1.599 39.649 38.000 0.084 0.000 1.262 146 I HN 0.454 nan 8.210 nan 0.000 0.443 147 L N 6.200 127.396 121.223 -0.044 0.000 2.325 147 L HA 0.531 4.871 4.340 0.000 0.000 0.279 147 L C -0.021 176.755 176.870 -0.156 0.000 1.054 147 L CA -0.249 54.542 54.840 -0.083 0.000 0.804 147 L CB 1.608 43.607 42.059 -0.100 0.000 1.200 147 L HN 0.614 nan 8.230 nan 0.000 0.436 148 E N 1.682 121.797 120.200 -0.142 0.000 2.343 148 E HA 0.272 4.622 4.350 0.000 0.000 0.270 148 E C -1.181 175.323 176.600 -0.161 0.000 0.895 148 E CA -0.758 55.542 56.400 -0.166 0.000 0.767 148 E CB 1.905 31.552 29.700 -0.088 0.000 1.248 148 E HN 0.506 nan 8.360 nan 0.000 0.440 149 E N 2.708 122.807 120.200 -0.168 0.000 2.384 149 E HA 0.132 4.482 4.350 0.000 0.000 0.266 149 E C -2.016 174.563 176.600 -0.036 0.000 1.012 149 E CA -1.320 55.028 56.400 -0.087 0.000 0.901 149 E CB 0.628 30.318 29.700 -0.016 0.000 0.967 149 E HN 0.306 nan 8.360 nan 0.000 0.435 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 150 P CB 0.000 31.701 31.700 0.002 0.000 0.726