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 1k73_1_S 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 0.000 174.825 174.900 -0.125 0.000 0.946 1 G CA 0.000 45.042 45.100 -0.096 0.000 0.502 2 I N -1.628 118.835 120.570 -0.179 0.000 3.211 2 I HA 0.800 4.970 4.170 0.000 0.000 0.297 2 I C 0.127 176.106 176.117 -0.230 0.000 1.095 2 I CA -0.462 60.688 61.300 -0.250 0.000 1.239 2 I CB 1.406 39.158 38.000 -0.413 0.000 1.455 2 I HN 0.372 nan 8.210 nan 0.000 0.630 3 S N 0.088 115.650 115.700 -0.230 0.000 2.632 3 S HA 0.499 4.969 4.470 0.000 0.000 0.289 3 S C -1.153 173.334 174.600 -0.189 0.000 1.115 3 S CA -0.450 57.649 58.200 -0.168 0.000 0.889 3 S CB 1.224 64.391 63.200 -0.054 0.000 1.116 3 S HN 0.457 nan 8.310 nan 0.000 0.486 4 Y N 2.038 122.321 120.300 -0.029 0.000 2.544 4 Y HA 0.045 4.595 4.550 0.000 0.000 0.330 4 Y C 1.888 177.776 175.900 -0.019 0.000 1.136 4 Y CA 0.146 58.244 58.100 -0.003 0.000 1.417 4 Y CB 0.403 38.866 38.460 0.005 0.000 1.229 4 Y HN 0.755 nan 8.280 nan 0.000 0.532 5 S N 0.465 116.233 115.700 0.114 0.000 2.593 5 S HA 0.220 4.690 4.470 0.000 0.000 0.217 5 S C 0.154 174.735 174.600 -0.031 0.000 0.966 5 S CA -0.196 58.032 58.200 0.047 0.000 0.914 5 S CB -0.193 63.064 63.200 0.096 0.000 0.776 5 S HN 0.267 nan 8.310 nan 0.000 0.523 6 V N 1.582 121.454 119.914 -0.070 0.000 2.823 6 V HA 0.384 4.504 4.120 0.000 0.000 0.312 6 V C -0.392 175.664 176.094 -0.065 0.000 1.072 6 V CA -1.110 61.096 62.300 -0.157 0.000 0.937 6 V CB 2.082 33.654 31.823 -0.417 0.000 1.013 6 V HN 0.303 nan 8.190 nan 0.000 0.430 7 E N 2.028 122.190 120.200 -0.063 0.000 2.354 7 E HA 0.599 4.949 4.350 0.000 0.000 0.269 7 E C -0.313 176.249 176.600 -0.064 0.000 1.036 7 E CA -0.219 56.152 56.400 -0.049 0.000 0.876 7 E CB 1.416 31.094 29.700 -0.037 0.000 1.009 7 E HN 0.817 nan 8.360 nan 0.000 0.416 8 A N 3.072 125.847 122.820 -0.075 0.000 2.375 8 A HA 0.158 4.478 4.320 0.000 0.000 0.295 8 A C -0.943 176.602 177.584 -0.065 0.000 1.066 8 A CA -0.823 51.164 52.037 -0.084 0.000 0.722 8 A CB 1.200 20.116 19.000 -0.140 0.000 1.206 8 A HN 0.611 nan 8.150 nan 0.000 0.435 9 D N 4.921 125.296 120.400 -0.041 0.000 2.358 9 D HA 0.124 4.764 4.640 0.000 0.000 0.258 9 D C -1.139 175.157 176.300 -0.006 0.000 1.223 9 D CA -1.339 52.651 54.000 -0.018 0.000 0.886 9 D CB 1.316 42.115 40.800 -0.001 0.000 1.120 9 D HN 0.280 nan 8.370 nan 0.000 0.482 10 P HA -0.151 nan 4.420 nan 0.000 0.219 10 P C 0.582 177.947 177.300 0.109 0.000 1.146 10 P CA 0.871 63.989 63.100 0.030 0.000 0.808 10 P CB 0.514 32.224 31.700 0.017 0.000 0.779 11 D N -0.353 120.106 120.400 0.097 0.000 2.269 11 D HA -0.040 4.600 4.640 0.000 0.000 0.208 11 D C 1.349 177.810 176.300 0.268 0.000 0.963 11 D CA 1.590 55.672 54.000 0.137 0.000 0.864 11 D CB -0.130 40.709 40.800 0.065 0.000 0.936 11 D HN 0.354 nan 8.370 nan 0.000 0.505 12 T N -3.083 111.598 114.554 0.211 0.000 3.337 12 T HA 0.265 4.615 4.350 0.000 0.000 0.299 12 T C 0.220 174.896 174.700 -0.040 0.000 0.998 12 T CA -0.474 61.754 62.100 0.214 0.000 0.948 12 T CB 0.696 69.629 68.868 0.110 0.000 1.170 12 T HN -0.275 nan 8.240 nan 0.000 0.508 13 T N 1.681 116.169 114.554 -0.109 0.000 2.909 13 T HA 0.772 5.122 4.350 0.000 0.000 0.299 13 T C -1.418 173.091 174.700 -0.319 0.000 1.073 13 T CA -0.458 61.495 62.100 -0.246 0.000 0.999 13 T CB 1.801 70.594 68.868 -0.125 0.000 1.098 13 T HN 0.530 nan 8.240 nan 0.000 0.477 14 A N 2.982 125.604 122.820 -0.331 0.000 2.386 14 A HA 0.864 5.184 4.320 0.000 0.000 0.311 14 A C -0.776 176.724 177.584 -0.139 0.000 1.068 14 A CA -0.758 51.142 52.037 -0.228 0.000 0.743 14 A CB 1.239 20.073 19.000 -0.276 0.000 1.258 14 A HN 0.728 nan 8.150 nan 0.000 0.429 15 K N 0.072 120.414 120.400 -0.098 0.000 2.350 15 K HA 0.882 5.202 4.320 0.000 0.000 0.241 15 K C -0.704 175.940 176.600 0.074 0.000 0.994 15 K CA -0.597 55.655 56.287 -0.058 0.000 0.839 15 K CB 2.605 34.924 32.500 -0.302 0.000 1.244 15 K HN 1.098 nan 8.250 nan 0.000 0.443 16 A N 1.455 124.395 122.820 0.201 0.000 2.599 16 A HA 0.719 5.039 4.320 0.000 0.000 0.294 16 A C -1.626 176.038 177.584 0.134 0.000 1.055 16 A CA -0.735 51.388 52.037 0.144 0.000 0.683 16 A CB 1.409 20.446 19.000 0.061 0.000 1.278 16 A HN 0.597 nan 8.150 nan 0.000 0.412 17 M N 1.094 120.716 119.600 0.037 0.000 2.520 17 M HA 0.492 4.972 4.480 0.000 0.000 0.280 17 M C -1.677 174.577 176.300 -0.076 0.000 1.232 17 M CA -0.309 54.957 55.300 -0.058 0.000 0.892 17 M CB 2.352 34.875 32.600 -0.128 0.000 1.728 17 M HN 0.608 nan 8.290 nan 0.000 0.475 18 L N 1.942 123.098 121.223 -0.112 0.000 2.334 18 L HA 0.681 5.021 4.340 0.000 0.000 0.276 18 L C -0.523 176.296 176.870 -0.085 0.000 1.014 18 L CA -1.053 53.725 54.840 -0.102 0.000 0.815 18 L CB 1.631 43.603 42.059 -0.146 0.000 1.268 18 L HN 0.541 nan 8.230 nan 0.000 0.428 19 R N 1.789 122.251 120.500 -0.063 0.000 2.534 19 R HA 0.268 4.608 4.340 0.000 0.000 0.301 19 R C -0.416 175.858 176.300 -0.044 0.000 0.961 19 R CA -0.755 55.310 56.100 -0.058 0.000 0.871 19 R CB 1.632 31.901 30.300 -0.053 0.000 1.170 19 R HN 0.650 nan 8.270 nan 0.000 0.446 20 E N 1.490 121.663 120.200 -0.045 0.000 2.238 20 E HA -0.250 4.100 4.350 0.000 0.000 0.219 20 E C -0.351 176.235 176.600 -0.023 0.000 1.275 20 E CA 0.698 57.076 56.400 -0.037 0.000 0.714 20 E CB -0.482 29.197 29.700 -0.035 0.000 1.154 20 E HN 0.163 nan 8.360 nan 0.000 0.363 21 R N 1.007 121.498 120.500 -0.015 0.000 2.438 21 R HA 0.126 4.466 4.340 0.000 0.000 0.287 21 R C 0.490 176.796 176.300 0.010 0.000 1.077 21 R CA 0.082 56.183 56.100 0.001 0.000 1.034 21 R CB 0.446 30.753 30.300 0.012 0.000 0.993 21 R HN 0.322 nan 8.270 nan 0.000 0.459 22 Q N 4.211 124.018 119.800 0.012 0.000 2.553 22 Q HA 0.273 4.613 4.340 0.000 0.000 0.221 22 Q C 0.069 176.083 176.000 0.024 0.000 1.219 22 Q CA 0.091 55.900 55.803 0.009 0.000 0.955 22 Q CB 0.344 29.086 28.738 0.007 0.000 1.399 22 Q HN 0.475 nan 8.270 nan 0.000 0.551 23 M N -1.920 117.698 119.600 0.031 0.000 2.773 23 M HA 0.444 4.924 4.480 0.000 0.000 0.270 23 M C -0.663 175.651 176.300 0.024 0.000 1.238 23 M CA -1.082 54.248 55.300 0.049 0.000 0.832 23 M CB 1.671 34.333 32.600 0.103 0.000 1.672 23 M HN 0.074 nan 8.290 nan 0.000 0.480 24 S N 0.568 116.250 115.700 -0.030 0.000 2.525 24 S HA 0.117 4.587 4.470 0.000 0.000 0.285 24 S C 0.248 174.827 174.600 -0.034 0.000 1.283 24 S CA -0.286 57.806 58.200 -0.180 0.000 1.072 24 S CB -0.019 62.772 63.200 -0.681 0.000 0.867 24 S HN 0.646 nan 8.310 nan 0.000 0.492 25 F N 5.445 125.285 119.950 -0.184 0.000 2.367 25 F HA 0.200 4.727 4.527 0.000 0.000 0.298 25 F C 1.759 177.462 175.800 -0.161 0.000 1.094 25 F CA 1.172 59.097 58.000 -0.125 0.000 1.409 25 F CB -0.238 38.685 39.000 -0.128 0.000 1.064 25 F HN 0.660 nan 8.300 nan 0.000 0.528 26 K N -0.727 119.427 120.400 -0.409 0.000 2.103 26 K HA -0.116 4.204 4.320 0.000 0.000 0.204 26 K C 1.914 178.299 176.600 -0.359 0.000 1.052 26 K CA 1.629 57.577 56.287 -0.565 0.000 0.945 26 K CB -0.443 31.632 32.500 -0.709 0.000 0.722 26 K HN 0.460 nan 8.250 nan 0.000 0.443 27 H N -0.340 118.532 119.070 -0.330 0.000 2.423 27 H HA -0.004 4.552 4.556 0.000 0.000 0.297 27 H C 2.149 177.333 175.328 -0.240 0.000 1.075 27 H CA 0.673 56.548 56.048 -0.289 0.000 1.342 27 H CB 0.320 30.034 29.762 -0.079 0.000 1.395 27 H HN 0.087 nan 8.280 nan 0.000 0.530 28 S N 0.761 116.440 115.700 -0.034 0.000 2.355 28 S HA -0.125 4.345 4.470 0.000 0.000 0.222 28 S C 1.897 176.415 174.600 -0.135 0.000 1.031 28 S CA 1.072 59.279 58.200 0.010 0.000 0.993 28 S CB -0.023 63.319 63.200 0.235 0.000 0.859 28 S HN 0.406 nan 8.310 nan 0.000 0.453 29 K N 1.721 121.940 120.400 -0.302 0.000 2.063 29 K HA -0.071 4.249 4.320 0.000 0.000 0.208 29 K C 2.416 178.873 176.600 -0.237 0.000 1.048 29 K CA 1.322 57.427 56.287 -0.303 0.000 0.928 29 K CB -0.393 31.864 32.500 -0.405 0.000 0.713 29 K HN 0.338 nan 8.250 nan 0.000 0.442 30 A N 1.595 124.260 122.820 -0.258 0.000 1.902 30 A HA -0.156 4.164 4.320 0.000 0.000 0.217 30 A C 2.185 179.665 177.584 -0.172 0.000 1.181 30 A CA 1.359 53.268 52.037 -0.213 0.000 0.623 30 A CB -0.604 18.238 19.000 -0.264 0.000 0.818 30 A HN 0.182 nan 8.150 nan 0.000 0.443 31 I N -0.434 119.987 120.570 -0.249 0.000 2.163 31 I HA -0.262 3.908 4.170 0.000 0.000 0.240 31 I C 3.031 178.950 176.117 -0.329 0.000 1.081 31 I CA 1.005 62.093 61.300 -0.354 0.000 1.353 31 I CB -0.436 37.099 38.000 -0.775 0.000 1.054 31 I HN 0.368 nan 8.210 nan 0.000 0.407 32 A N 0.932 123.583 122.820 -0.281 0.000 1.851 32 A HA -0.297 4.023 4.320 0.000 0.000 0.216 32 A C 2.432 179.958 177.584 -0.097 0.000 1.195 32 A CA 2.156 54.157 52.037 -0.061 0.000 0.622 32 A CB -0.855 18.172 19.000 0.045 0.000 0.831 32 A HN 0.370 nan 8.150 nan 0.000 0.444 33 R N -0.396 120.027 120.500 -0.128 0.000 2.113 33 R HA -0.275 4.065 4.340 0.000 0.000 0.244 33 R C 2.131 178.350 176.300 -0.136 0.000 1.142 33 R CA 2.311 58.332 56.100 -0.131 0.000 0.953 33 R CB -0.301 29.904 30.300 -0.158 0.000 0.860 33 R HN 0.579 nan 8.270 nan 0.000 0.438 34 E N 0.706 120.816 120.200 -0.150 0.000 2.107 34 E HA -0.128 4.222 4.350 0.000 0.000 0.191 34 E C 1.867 178.314 176.600 -0.256 0.000 0.982 34 E CA 1.550 57.833 56.400 -0.194 0.000 0.809 34 E CB -0.177 29.421 29.700 -0.169 0.000 0.756 34 E HN 0.685 nan 8.360 nan 0.000 0.459 35 I N -1.943 118.510 120.570 -0.194 0.000 3.419 35 I HA 0.134 4.304 4.170 0.000 0.000 0.286 35 I C 0.973 177.037 176.117 -0.088 0.000 1.268 35 I CA -0.222 60.982 61.300 -0.161 0.000 1.414 35 I CB -0.194 37.774 38.000 -0.053 0.000 1.074 35 I HN -0.153 nan 8.210 nan 0.000 0.457 36 K N 2.234 122.590 120.400 -0.073 0.000 2.485 36 K HA 0.193 4.513 4.320 0.000 0.000 0.277 36 K C 1.213 177.784 176.600 -0.048 0.000 0.990 36 K CA 1.237 57.499 56.287 -0.042 0.000 0.994 36 K CB 0.285 32.761 32.500 -0.040 0.000 0.906 36 K HN 0.496 nan 8.250 nan 0.000 0.488 37 G N 2.687 111.473 108.800 -0.024 0.000 2.253 37 G HA2 -0.285 3.675 3.960 0.000 0.000 0.251 37 G HA3 -0.285 3.675 3.960 0.000 0.000 0.251 37 G C -0.036 174.846 174.900 -0.031 0.000 0.998 37 G CA 0.408 45.493 45.100 -0.026 0.000 0.621 37 G HN 0.609 nan 8.290 nan 0.000 0.524 38 K N 0.491 120.867 120.400 -0.041 0.000 2.102 38 K HA 0.508 4.828 4.320 0.000 0.000 0.244 38 K C 0.270 176.863 176.600 -0.012 0.000 1.021 38 K CA -0.064 56.200 56.287 -0.038 0.000 0.913 38 K CB 0.547 33.010 32.500 -0.063 0.000 1.062 38 K HN 0.066 nan 8.250 nan 0.000 0.485 39 T N 0.885 115.437 114.554 -0.003 0.000 2.897 39 T HA 0.146 4.496 4.350 0.000 0.000 0.294 39 T C 1.300 176.012 174.700 0.021 0.000 1.004 39 T CA -0.060 62.045 62.100 0.009 0.000 1.106 39 T CB 1.371 70.247 68.868 0.013 0.000 0.949 39 T HN 0.662 nan 8.240 nan 0.000 0.520 40 A N 3.655 126.488 122.820 0.022 0.000 1.903 40 A HA -0.096 4.224 4.320 0.000 0.000 0.219 40 A C 2.435 180.048 177.584 0.048 0.000 1.191 40 A CA 2.444 54.502 52.037 0.036 0.000 0.638 40 A CB -1.390 17.627 19.000 0.028 0.000 0.823 40 A HN 0.939 nan 8.150 nan 0.000 0.451 41 G N -0.862 107.963 108.800 0.042 0.000 2.422 41 G HA2 -0.185 3.775 3.960 0.000 0.000 0.218 41 G HA3 -0.185 3.775 3.960 0.000 0.000 0.218 41 G C 1.411 176.344 174.900 0.055 0.000 1.146 41 G CA 0.988 46.116 45.100 0.047 0.000 0.769 41 G HN 0.701 nan 8.290 nan 0.000 0.547 42 E N 0.634 120.864 120.200 0.049 0.000 2.077 42 E HA -0.033 4.317 4.350 0.000 0.000 0.193 42 E C 2.955 179.610 176.600 0.091 0.000 0.989 42 E CA 0.727 57.160 56.400 0.056 0.000 0.800 42 E CB -0.204 29.511 29.700 0.026 0.000 0.746 42 E HN 0.401 nan 8.360 nan 0.000 0.452 43 A N 1.226 124.094 122.820 0.080 0.000 1.883 43 A HA -0.179 4.141 4.320 0.000 0.000 0.217 43 A C 2.568 180.252 177.584 0.166 0.000 1.186 43 A CA 1.485 53.595 52.037 0.122 0.000 0.624 43 A CB -0.886 18.172 19.000 0.097 0.000 0.822 43 A HN 0.118 nan 8.150 nan 0.000 0.444 44 V N 0.843 120.828 119.914 0.118 0.000 2.255 44 V HA -0.294 3.826 4.120 0.000 0.000 0.247 44 V C 2.229 178.381 176.094 0.098 0.000 1.051 44 V CA 2.390 64.752 62.300 0.104 0.000 1.018 44 V CB -0.910 30.959 31.823 0.077 0.000 0.641 44 V HN 0.530 nan 8.190 nan 0.000 0.445 45 D N -1.231 119.227 120.400 0.096 0.000 2.149 45 D HA -0.211 4.429 4.640 0.000 0.000 0.198 45 D C 1.927 178.287 176.300 0.101 0.000 0.990 45 D CA 1.723 55.772 54.000 0.083 0.000 0.839 45 D CB -0.271 40.576 40.800 0.078 0.000 0.948 45 D HN 0.602 nan 8.370 nan 0.000 0.460 46 Y N 1.696 122.008 120.300 0.021 0.000 2.089 46 Y HA -0.165 4.385 4.550 0.000 0.000 0.282 46 Y C 2.300 178.212 175.900 0.020 0.000 1.139 46 Y CA 1.378 59.487 58.100 0.016 0.000 1.123 46 Y CB -0.575 37.889 38.460 0.006 0.000 0.980 46 Y HN -0.120 nan 8.280 nan 0.000 0.493 47 L N 0.179 121.406 121.223 0.008 0.000 2.127 47 L HA -0.220 4.120 4.340 0.000 0.000 0.211 47 L C 2.214 179.029 176.870 -0.092 0.000 1.089 47 L CA 1.724 56.510 54.840 -0.089 0.000 0.757 47 L CB -0.598 41.504 42.059 0.071 0.000 0.899 47 L HN 0.370 nan 8.230 nan 0.000 0.434 48 E N 0.166 120.341 120.200 -0.040 0.000 2.208 48 E HA -0.128 4.222 4.350 0.000 0.000 0.193 48 E C 2.281 178.844 176.600 -0.061 0.000 0.988 48 E CA 0.920 57.303 56.400 -0.029 0.000 0.828 48 E CB -0.053 29.647 29.700 0.000 0.000 0.763 48 E HN 0.504 nan 8.360 nan 0.000 0.478 49 A N 0.947 123.706 122.820 -0.101 0.000 1.970 49 A HA -0.056 4.264 4.320 0.000 0.000 0.216 49 A C 2.430 179.940 177.584 -0.123 0.000 1.170 49 A CA 0.572 52.548 52.037 -0.101 0.000 0.645 49 A CB -0.295 18.647 19.000 -0.096 0.000 0.816 49 A HN 0.076 nan 8.150 nan 0.000 0.447 50 V N 0.384 120.166 119.914 -0.219 0.000 2.270 50 V HA -0.255 3.865 4.120 0.000 0.000 0.245 50 V C 2.394 178.475 176.094 -0.022 0.000 1.043 50 V CA 2.057 64.275 62.300 -0.136 0.000 1.014 50 V CB -0.640 31.017 31.823 -0.276 0.000 0.645 50 V HN 0.582 nan 8.190 nan 0.000 0.447 51 I N 0.106 120.645 120.570 -0.051 0.000 2.361 51 I HA -0.225 3.945 4.170 0.000 0.000 0.251 51 I C 2.520 178.605 176.117 -0.053 0.000 1.133 51 I CA 1.554 62.837 61.300 -0.028 0.000 1.413 51 I CB -0.275 37.716 38.000 -0.016 0.000 1.073 51 I HN 0.344 nan 8.210 nan 0.000 0.424 52 E N 1.028 121.189 120.200 -0.066 0.000 2.285 52 E HA -0.048 4.302 4.350 0.000 0.000 0.194 52 E C 1.507 178.020 176.600 -0.145 0.000 0.997 52 E CA 0.993 57.343 56.400 -0.083 0.000 0.845 52 E CB -0.032 29.631 29.700 -0.062 0.000 0.782 52 E HN 0.423 nan 8.360 nan 0.000 0.491 53 G N 0.214 108.910 108.800 -0.174 0.000 2.141 53 G HA2 -0.215 3.745 3.960 0.000 0.000 0.231 53 G HA3 -0.215 3.745 3.960 0.000 0.000 0.231 53 G C 0.471 175.208 174.900 -0.271 0.000 0.984 53 G CA 0.403 45.242 45.100 -0.434 0.000 0.660 53 G HN 0.364 nan 8.290 nan 0.000 0.525 54 D N -0.524 119.833 120.400 -0.071 0.000 2.354 54 D HA 0.165 4.805 4.640 0.000 0.000 0.209 54 D C 0.925 177.270 176.300 0.075 0.000 1.015 54 D CA 0.785 54.782 54.000 -0.004 0.000 0.867 54 D CB 0.639 41.426 40.800 -0.020 0.000 0.933 54 D HN 0.473 nan 8.370 nan 0.000 0.520 55 Q N 1.047 120.910 119.800 0.104 0.000 2.292 55 Q HA 0.306 4.646 4.340 0.000 0.000 0.270 55 Q C -2.822 173.191 176.000 0.021 0.000 1.024 55 Q CA -1.932 53.898 55.803 0.044 0.000 0.768 55 Q CB 3.219 31.883 28.738 -0.123 0.000 1.250 55 Q HN -0.122 nan 8.270 nan 0.000 0.447 56 P HA 0.223 nan 4.420 nan 0.000 0.286 56 P C -0.876 176.312 177.300 -0.187 0.000 1.261 56 P CA -0.466 62.382 63.100 -0.421 0.000 0.821 56 P CB 1.500 32.931 31.700 -0.450 0.000 1.013 57 V N 5.069 124.836 119.914 -0.246 0.000 2.348 57 V HA 0.203 4.323 4.120 0.000 0.000 0.270 57 V C -2.048 174.069 176.094 0.039 0.000 1.037 57 V CA -1.953 60.355 62.300 0.015 0.000 0.872 57 V CB 0.780 32.667 31.823 0.106 0.000 1.002 57 V HN 0.522 nan 8.190 nan 0.000 0.464 58 P HA 0.065 nan 4.420 nan 0.000 0.263 58 P C -0.565 176.927 177.300 0.320 0.000 1.195 58 P CA 0.446 63.637 63.100 0.152 0.000 0.762 58 P CB 0.041 31.771 31.700 0.050 0.000 0.799 59 F N 3.573 123.551 119.950 0.048 0.000 2.309 59 F HA 0.221 4.748 4.527 0.000 0.000 0.366 59 F C 1.461 177.291 175.800 0.049 0.000 1.104 59 F CA -0.517 57.504 58.000 0.036 0.000 1.179 59 F CB 0.817 39.875 39.000 0.097 0.000 1.437 59 F HN 0.261 nan 8.300 nan 0.000 0.528 60 K N 1.530 121.834 120.400 -0.161 0.000 2.323 60 K HA -0.059 4.261 4.320 0.000 0.000 0.197 60 K C 1.541 177.965 176.600 -0.293 0.000 1.043 60 K CA 0.466 56.406 56.287 -0.579 0.000 0.997 60 K CB 0.362 32.273 32.500 -0.982 0.000 0.807 60 K HN 0.566 nan 8.250 nan 0.000 0.497 61 Q N -0.134 119.497 119.800 -0.281 0.000 2.481 61 Q HA 0.021 4.361 4.340 0.000 0.000 0.219 61 Q C 0.207 175.978 176.000 -0.382 0.000 0.920 61 Q CA 0.200 55.775 55.803 -0.380 0.000 0.915 61 Q CB 0.725 29.099 28.738 -0.606 0.000 1.057 61 Q HN 0.278 nan 8.270 nan 0.000 0.581 62 H N 2.023 121.046 119.070 -0.078 0.000 2.652 62 H HA 0.153 4.709 4.556 0.000 0.000 0.233 62 H C -0.473 174.910 175.328 0.092 0.000 1.762 62 H CA -0.022 55.997 56.048 -0.048 0.000 1.285 62 H CB -0.064 29.594 29.762 -0.173 0.000 1.668 62 H HN 0.434 nan 8.280 nan 0.000 0.550 63 N N -0.520 118.321 118.700 0.234 0.000 2.200 63 N HA -0.069 4.671 4.740 0.000 0.000 0.224 63 N C -0.116 175.523 175.510 0.214 0.000 1.179 63 N CA -0.398 52.837 53.050 0.307 0.000 0.877 63 N CB 0.067 38.774 38.487 0.366 0.000 1.072 63 N HN 0.051 nan 8.380 nan 0.000 0.519 64 S N -0.348 115.453 115.700 0.168 0.000 2.546 64 S HA 0.425 4.895 4.470 0.000 0.000 0.290 64 S C 1.444 176.107 174.600 0.105 0.000 1.262 64 S CA 0.082 58.353 58.200 0.118 0.000 1.083 64 S CB 0.189 63.446 63.200 0.095 0.000 0.859 64 S HN 0.712 nan 8.310 nan 0.000 0.495 65 G N 1.637 110.481 108.800 0.073 0.000 2.184 65 G HA2 -0.263 3.697 3.960 0.000 0.000 0.264 65 G HA3 -0.263 3.697 3.960 0.000 0.000 0.264 65 G C 0.090 175.018 174.900 0.048 0.000 0.975 65 G CA -0.023 45.105 45.100 0.047 0.000 0.642 65 G HN 1.097 nan 8.290 nan 0.000 0.536 66 V N 1.469 121.434 119.914 0.085 0.000 2.555 66 V HA 0.559 4.679 4.120 0.000 0.000 0.286 66 V C 1.475 177.587 176.094 0.029 0.000 1.044 66 V CA 0.129 62.474 62.300 0.074 0.000 1.026 66 V CB 1.152 33.059 31.823 0.140 0.000 0.981 66 V HN 0.713 nan 8.190 nan 0.000 0.480 67 G N 2.947 111.740 108.800 -0.011 0.000 2.483 67 G HA2 0.246 4.206 3.960 0.000 0.000 0.248 67 G HA3 0.246 4.206 3.960 0.000 0.000 0.248 67 G C -0.202 174.726 174.900 0.047 0.000 1.248 67 G CA -0.352 44.723 45.100 -0.042 0.000 0.838 67 G HN 0.843 nan 8.290 nan 0.000 0.566 68 H N 0.727 119.748 119.070 -0.081 0.000 2.771 68 H HA 0.190 4.746 4.556 0.000 0.000 0.364 68 H C -0.059 175.221 175.328 -0.081 0.000 1.133 68 H CA -0.129 55.858 56.048 -0.102 0.000 1.423 68 H CB 0.908 30.605 29.762 -0.108 0.000 1.425 68 H HN 0.116 nan 8.280 nan 0.000 0.606 69 K N 1.420 121.833 120.400 0.020 0.000 2.426 69 K HA 0.091 4.411 4.320 0.000 0.000 0.254 69 K C 0.736 177.328 176.600 -0.013 0.000 0.936 69 K CA -0.385 55.896 56.287 -0.011 0.000 0.801 69 K CB 2.023 34.477 32.500 -0.077 0.000 1.139 69 K HN 0.727 nan 8.250 nan 0.000 0.424 70 S N 2.075 117.780 115.700 0.008 0.000 2.399 70 S HA -0.157 4.313 4.470 0.000 0.000 0.231 70 S C 1.264 175.866 174.600 0.003 0.000 1.022 70 S CA 1.021 59.223 58.200 0.002 0.000 0.983 70 S CB -0.076 63.132 63.200 0.012 0.000 0.803 70 S HN 0.557 nan 8.310 nan 0.000 0.480 71 K N 0.808 121.217 120.400 0.014 0.000 2.486 71 K HA 0.202 4.522 4.320 0.000 0.000 0.194 71 K C -0.251 176.362 176.600 0.022 0.000 1.033 71 K CA 0.053 56.353 56.287 0.023 0.000 1.004 71 K CB -0.023 32.501 32.500 0.040 0.000 0.798 71 K HN 0.238 nan 8.250 nan 0.000 0.495 72 V N 2.406 122.325 119.914 0.009 0.000 2.488 72 V HA 0.000 4.120 4.120 0.000 0.000 0.277 72 V C -0.275 175.840 176.094 0.034 0.000 1.046 72 V CA -0.364 61.956 62.300 0.033 0.000 0.986 72 V CB 1.012 32.862 31.823 0.046 0.000 0.989 72 V HN 0.110 nan 8.190 nan 0.000 0.475 73 D N 3.481 123.912 120.400 0.051 0.000 2.217 73 D HA 0.561 5.201 4.640 0.000 0.000 0.243 73 D C 0.880 177.223 176.300 0.072 0.000 1.054 73 D CA 0.794 54.819 54.000 0.042 0.000 0.838 73 D CB 1.380 42.196 40.800 0.027 0.000 1.162 73 D HN 0.784 nan 8.370 nan 0.000 0.472 74 G N 3.251 112.091 108.800 0.066 0.000 2.184 74 G HA2 -0.255 3.705 3.960 0.000 0.000 0.264 74 G HA3 -0.255 3.705 3.960 0.000 0.000 0.264 74 G C -0.103 174.938 174.900 0.235 0.000 0.975 74 G CA 0.340 45.502 45.100 0.103 0.000 0.642 74 G HN 0.491 nan 8.290 nan 0.000 0.536 75 W N -0.613 120.641 121.300 -0.078 0.000 2.923 75 W HA 0.421 5.081 4.660 0.000 0.000 0.373 75 W C -0.249 176.176 176.519 -0.157 0.000 1.205 75 W CA 0.384 57.669 57.345 -0.100 0.000 1.180 75 W CB 0.710 30.126 29.460 -0.073 0.000 1.477 75 W HN 0.098 nan 8.180 nan 0.000 0.581 76 D N 0.703 120.544 120.400 -0.932 0.000 2.932 76 D HA 0.244 4.884 4.640 0.000 0.000 0.294 76 D C 0.479 176.503 176.300 -0.461 0.000 1.119 76 D CA 0.260 53.770 54.000 -0.817 0.000 0.980 76 D CB -0.566 39.374 40.800 -1.433 0.000 1.361 76 D HN 0.307 nan 8.370 nan 0.000 0.466 77 A N -0.059 122.557 122.820 -0.340 0.000 2.388 77 A HA 0.673 4.993 4.320 0.000 0.000 0.257 77 A C 0.514 178.160 177.584 0.102 0.000 1.095 77 A CA 0.372 52.442 52.037 0.055 0.000 0.791 77 A CB 0.427 19.554 19.000 0.211 0.000 1.029 77 A HN 0.522 nan 8.150 nan 0.000 0.489 78 G N 0.835 109.548 108.800 -0.146 0.000 2.601 78 G HA2 0.599 4.559 3.960 0.000 0.000 0.291 78 G HA3 0.599 4.559 3.960 0.000 0.000 0.291 78 G C -0.992 173.426 174.900 -0.804 0.000 1.456 78 G CA -0.726 44.121 45.100 -0.422 0.000 0.804 78 G HN 0.823 nan 8.290 nan 0.000 0.499 79 R N -1.459 118.304 120.500 -1.229 0.000 2.962 79 R HA 0.501 4.841 4.340 0.000 0.000 0.256 79 R C -1.417 174.293 176.300 -0.983 0.000 1.199 79 R CA -0.892 54.544 56.100 -1.107 0.000 1.012 79 R CB 1.609 31.267 30.300 -1.070 0.000 1.289 79 R HN 0.504 nan 8.270 nan 0.000 0.462 80 Y N 0.152 120.285 120.300 -0.279 0.000 2.747 80 Y HA 0.312 4.862 4.550 0.000 0.000 0.362 80 Y C -2.130 173.683 175.900 -0.145 0.000 1.026 80 Y CA -2.256 55.735 58.100 -0.181 0.000 1.135 80 Y CB 0.639 39.015 38.460 -0.141 0.000 1.175 80 Y HN 0.204 nan 8.280 nan 0.000 0.643 81 P HA 0.007 nan 4.420 nan 0.000 0.262 81 P C 0.614 177.923 177.300 0.014 0.000 1.455 81 P CA 0.252 63.294 63.100 -0.096 0.000 1.217 81 P CB 0.287 31.876 31.700 -0.185 0.000 1.625 82 E N 2.754 122.981 120.200 0.046 0.000 2.072 82 E HA -0.213 4.138 4.350 0.000 0.000 0.191 82 E C 1.651 178.298 176.600 0.079 0.000 0.985 82 E CA 0.807 57.238 56.400 0.052 0.000 0.801 82 E CB -0.243 29.481 29.700 0.041 0.000 0.750 82 E HN 0.201 nan 8.360 nan 0.000 0.452 83 K N 0.836 121.299 120.400 0.105 0.000 1.978 83 K HA -0.160 4.160 4.320 0.000 0.000 0.214 83 K C 2.319 179.012 176.600 0.155 0.000 1.049 83 K CA 1.556 57.916 56.287 0.120 0.000 0.939 83 K CB -0.425 32.153 32.500 0.130 0.000 0.721 83 K HN 0.212 nan 8.250 nan 0.000 0.441 84 A N 0.561 123.498 122.820 0.194 0.000 1.940 84 A HA -0.172 4.148 4.320 0.000 0.000 0.219 84 A C 2.174 179.934 177.584 0.294 0.000 1.176 84 A CA 2.235 54.429 52.037 0.262 0.000 0.631 84 A CB -0.688 18.454 19.000 0.237 0.000 0.814 84 A HN 0.397 nan 8.150 nan 0.000 0.446 85 S N -0.517 115.270 115.700 0.146 0.000 2.382 85 S HA -0.131 4.339 4.470 0.000 0.000 0.228 85 S C 1.916 176.626 174.600 0.183 0.000 1.027 85 S CA 1.551 59.823 58.200 0.120 0.000 0.991 85 S CB -0.188 63.032 63.200 0.033 0.000 0.823 85 S HN 0.643 nan 8.310 nan 0.000 0.469 86 K N 1.217 121.705 120.400 0.147 0.000 2.097 86 K HA 0.062 4.382 4.320 0.000 0.000 0.205 86 K C 2.337 179.020 176.600 0.138 0.000 1.050 86 K CA 1.061 57.419 56.287 0.119 0.000 0.938 86 K CB -0.245 32.307 32.500 0.086 0.000 0.718 86 K HN 0.321 nan 8.250 nan 0.000 0.442 87 A N 0.524 123.449 122.820 0.175 0.000 1.969 87 A HA -0.105 4.215 4.320 0.000 0.000 0.218 87 A C 1.793 179.426 177.584 0.081 0.000 1.169 87 A CA 1.100 53.207 52.037 0.116 0.000 0.635 87 A CB -0.507 18.563 19.000 0.116 0.000 0.810 87 A HN 0.164 nan 8.150 nan 0.000 0.445 88 F N -0.119 119.859 119.950 0.047 0.000 2.259 88 F HA 0.011 4.538 4.527 0.000 0.000 0.298 88 F C 2.021 177.848 175.800 0.045 0.000 1.088 88 F CA 0.869 58.897 58.000 0.048 0.000 1.358 88 F CB -0.299 38.735 39.000 0.057 0.000 1.040 88 F HN 0.094 nan 8.300 nan 0.000 0.505 89 L N -0.518 120.829 121.223 0.207 0.000 2.131 89 L HA -0.219 4.121 4.340 0.000 0.000 0.210 89 L C 1.890 178.804 176.870 0.074 0.000 1.092 89 L CA 1.155 56.071 54.840 0.127 0.000 0.759 89 L CB -0.552 41.569 42.059 0.103 0.000 0.903 89 L HN 0.029 nan 8.230 nan 0.000 0.435 90 D N -0.181 120.251 120.400 0.054 0.000 2.117 90 D HA -0.170 4.470 4.640 0.000 0.000 0.198 90 D C 1.974 178.275 176.300 0.000 0.000 0.982 90 D CA 0.871 54.885 54.000 0.022 0.000 0.828 90 D CB -0.078 40.729 40.800 0.010 0.000 0.967 90 D HN 0.085 nan 8.370 nan 0.000 0.464 91 L N 0.253 121.457 121.223 -0.032 0.000 2.046 91 L HA -0.081 4.259 4.340 0.000 0.000 0.208 91 L C 1.969 178.834 176.870 -0.008 0.000 1.077 91 L CA 1.465 56.267 54.840 -0.063 0.000 0.747 91 L CB -0.454 41.491 42.059 -0.190 0.000 0.896 91 L HN 0.037 nan 8.230 nan 0.000 0.432 92 L N -0.661 120.580 121.223 0.029 0.000 2.109 92 L HA -0.170 4.170 4.340 0.000 0.000 0.207 92 L C 2.567 179.461 176.870 0.040 0.000 1.086 92 L CA 1.470 56.339 54.840 0.048 0.000 0.760 92 L CB -0.555 41.553 42.059 0.082 0.000 0.910 92 L HN 0.425 nan 8.230 nan 0.000 0.437 93 E N 0.417 120.640 120.200 0.038 0.000 2.118 93 E HA -0.284 4.066 4.350 0.000 0.000 0.195 93 E C 1.864 178.481 176.600 0.028 0.000 0.992 93 E CA 1.635 58.055 56.400 0.034 0.000 0.804 93 E CB 0.063 29.781 29.700 0.031 0.000 0.741 93 E HN 0.425 nan 8.360 nan 0.000 0.458 94 N N 0.021 118.733 118.700 0.021 0.000 2.109 94 N HA -0.106 4.634 4.740 0.000 0.000 0.188 94 N C 1.702 177.228 175.510 0.026 0.000 1.034 94 N CA 1.811 54.871 53.050 0.018 0.000 0.846 94 N CB -0.276 38.217 38.487 0.010 0.000 1.010 94 N HN 0.217 nan 8.380 nan 0.000 0.425 95 A N 0.216 123.050 122.820 0.024 0.000 1.873 95 A HA -0.131 4.189 4.320 0.000 0.000 0.218 95 A C 2.393 179.991 177.584 0.023 0.000 1.193 95 A CA 1.924 53.974 52.037 0.022 0.000 0.629 95 A CB -1.173 17.838 19.000 0.018 0.000 0.826 95 A HN 0.203 nan 8.150 nan 0.000 0.447 96 V N -0.100 119.831 119.914 0.029 0.000 2.469 96 V HA -0.192 3.928 4.120 0.000 0.000 0.251 96 V C 2.733 178.863 176.094 0.058 0.000 1.064 96 V CA 1.945 64.267 62.300 0.038 0.000 1.066 96 V CB -1.361 30.486 31.823 0.041 0.000 0.667 96 V HN 0.657 nan 8.190 nan 0.000 0.461 97 G N -0.132 108.700 108.800 0.054 0.000 2.402 97 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 97 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 97 G C 1.368 176.324 174.900 0.094 0.000 1.162 97 G CA 0.976 46.113 45.100 0.063 0.000 0.777 97 G HN 0.616 nan 8.290 nan 0.000 0.539 98 N N 0.970 119.719 118.700 0.083 0.000 2.120 98 N HA -0.067 4.673 4.740 0.000 0.000 0.188 98 N C 2.586 178.200 175.510 0.174 0.000 1.024 98 N CA 0.817 53.938 53.050 0.117 0.000 0.852 98 N CB -0.169 38.364 38.487 0.075 0.000 1.003 98 N HN 0.344 nan 8.380 nan 0.000 0.424 99 A N 1.692 124.589 122.820 0.129 0.000 1.883 99 A HA -0.214 4.106 4.320 0.000 0.000 0.217 99 A C 1.750 179.526 177.584 0.319 0.000 1.186 99 A CA 1.717 53.866 52.037 0.186 0.000 0.624 99 A CB -0.429 18.595 19.000 0.040 0.000 0.822 99 A HN 0.169 nan 8.150 nan 0.000 0.444 100 D N -1.447 119.076 120.400 0.205 0.000 2.117 100 D HA -0.146 4.494 4.640 0.000 0.000 0.197 100 D C 1.642 178.043 176.300 0.168 0.000 0.987 100 D CA 1.673 55.777 54.000 0.173 0.000 0.829 100 D CB -0.540 40.336 40.800 0.126 0.000 0.961 100 D HN 0.691 nan 8.370 nan 0.000 0.460 101 H N 0.525 119.647 119.070 0.085 0.000 2.561 101 H HA 0.032 4.588 4.556 0.000 0.000 0.278 101 H C 1.209 176.571 175.328 0.056 0.000 1.014 101 H CA 1.059 57.141 56.048 0.058 0.000 1.211 101 H CB 0.121 29.914 29.762 0.051 0.000 1.365 101 H HN 0.129 nan 8.280 nan 0.000 0.594 102 Q N -1.534 118.311 119.800 0.075 0.000 2.217 102 Q HA 0.220 4.560 4.340 0.000 0.000 0.217 102 Q C 1.048 176.916 176.000 -0.220 0.000 0.844 102 Q CA 0.281 56.074 55.803 -0.018 0.000 0.957 102 Q CB 1.266 30.157 28.738 0.255 0.000 1.127 102 Q HN 0.604 nan 8.270 nan 0.000 0.503 103 G N 0.360 109.079 108.800 -0.135 0.000 2.194 103 G HA2 -0.245 3.715 3.960 0.000 0.000 0.236 103 G HA3 -0.245 3.715 3.960 0.000 0.000 0.236 103 G C -0.043 174.738 174.900 -0.198 0.000 0.987 103 G CA -0.307 44.667 45.100 -0.210 0.000 0.635 103 G HN 0.226 nan 8.290 nan 0.000 0.520 104 F N 0.930 120.878 119.950 -0.003 0.000 2.352 104 F HA 0.586 5.113 4.527 0.000 0.000 0.304 104 F C 0.806 176.612 175.800 0.010 0.000 1.215 104 F CA -0.391 57.611 58.000 0.004 0.000 1.121 104 F CB 0.432 39.436 39.000 0.007 0.000 1.329 104 F HN -0.042 nan 8.300 nan 0.000 0.528 105 D N 0.177 120.729 120.400 0.252 0.000 2.485 105 D HA 0.241 4.881 4.640 0.000 0.000 0.221 105 D C 1.115 177.488 176.300 0.120 0.000 1.112 105 D CA -0.074 54.009 54.000 0.138 0.000 0.911 105 D CB 0.650 41.508 40.800 0.097 0.000 1.019 105 D HN 0.560 nan 8.370 nan 0.000 0.516 106 G N 3.026 111.894 108.800 0.113 0.000 2.672 106 G HA2 -0.363 3.597 3.960 0.000 0.000 0.218 106 G HA3 -0.363 3.597 3.960 0.000 0.000 0.218 106 G C 1.191 176.116 174.900 0.041 0.000 1.238 106 G CA 0.882 46.022 45.100 0.067 0.000 0.791 106 G HN 0.596 nan 8.290 nan 0.000 0.606 107 E N 0.687 120.915 120.200 0.046 0.000 2.147 107 E HA -0.151 4.199 4.350 0.000 0.000 0.199 107 E C 2.720 179.340 176.600 0.033 0.000 1.005 107 E CA 0.935 57.359 56.400 0.039 0.000 0.810 107 E CB -0.256 29.469 29.700 0.041 0.000 0.736 107 E HN 0.464 nan 8.360 nan 0.000 0.460 108 A N 0.608 123.450 122.820 0.037 0.000 2.206 108 A HA 0.041 4.361 4.320 0.000 0.000 0.211 108 A C 1.169 178.766 177.584 0.021 0.000 1.158 108 A CA 0.073 52.129 52.037 0.031 0.000 0.761 108 A CB -0.215 18.808 19.000 0.039 0.000 0.801 108 A HN 0.108 nan 8.150 nan 0.000 0.473 109 M N 0.725 120.331 119.600 0.009 0.000 2.243 109 M HA 0.117 4.597 4.480 0.000 0.000 0.341 109 M C -0.086 176.204 176.300 -0.016 0.000 1.130 109 M CA 0.290 55.578 55.300 -0.019 0.000 1.162 109 M CB 0.823 33.378 32.600 -0.074 0.000 1.497 109 M HN 0.144 nan 8.290 nan 0.000 0.456 110 T N 3.720 118.262 114.554 -0.020 0.000 2.897 110 T HA 0.362 4.712 4.350 0.000 0.000 0.294 110 T C 0.218 174.912 174.700 -0.010 0.000 1.004 110 T CA -0.396 61.697 62.100 -0.011 0.000 1.106 110 T CB 0.257 69.121 68.868 -0.008 0.000 0.949 110 T HN 0.432 nan 8.240 nan 0.000 0.520 111 I N 3.821 124.392 120.570 0.001 0.000 2.293 111 I HA 0.117 4.287 4.170 0.000 0.000 0.299 111 I C 1.680 177.812 176.117 0.027 0.000 1.153 111 I CA -0.083 61.226 61.300 0.015 0.000 1.302 111 I CB 0.385 38.396 38.000 0.019 0.000 1.460 111 I HN 0.704 nan 8.210 nan 0.000 0.552 112 K N 5.382 125.806 120.400 0.039 0.000 2.062 112 K HA -0.074 4.246 4.320 0.000 0.000 0.205 112 K C 0.609 177.297 176.600 0.146 0.000 1.051 112 K CA 1.186 57.511 56.287 0.063 0.000 0.941 112 K CB 0.309 32.836 32.500 0.045 0.000 0.719 112 K HN 0.571 nan 8.250 nan 0.000 0.440 113 H N -0.725 118.361 119.070 0.027 0.000 2.954 113 H HA 0.354 4.910 4.556 0.000 0.000 0.361 113 H C -2.126 173.249 175.328 0.078 0.000 1.122 113 H CA -0.754 55.325 56.048 0.052 0.000 1.217 113 H CB 2.097 31.899 29.762 0.067 0.000 1.776 113 H HN -0.033 nan 8.280 nan 0.000 0.533 114 V N 3.944 123.608 119.914 -0.417 0.000 2.711 114 V HA 0.781 4.901 4.120 0.000 0.000 0.304 114 V C -1.740 174.157 176.094 -0.328 0.000 1.097 114 V CA 0.208 62.350 62.300 -0.263 0.000 0.906 114 V CB 1.280 33.093 31.823 -0.017 0.000 1.015 114 V HN 1.010 nan 8.190 nan 0.000 0.427 115 A N 5.059 127.758 122.820 -0.202 0.000 2.577 115 A HA 0.974 5.294 4.320 0.000 0.000 0.297 115 A C -0.671 176.929 177.584 0.028 0.000 1.060 115 A CA -0.017 51.956 52.037 -0.107 0.000 0.697 115 A CB 1.660 20.589 19.000 -0.117 0.000 1.281 115 A HN 2.173 nan 8.150 nan 0.000 0.402 116 A N 1.339 124.154 122.820 -0.008 0.000 2.312 116 A HA 0.858 5.178 4.320 0.000 0.000 0.328 116 A C -0.746 176.887 177.584 0.082 0.000 1.158 116 A CA -0.353 51.783 52.037 0.166 0.000 0.821 116 A CB 0.505 19.659 19.000 0.256 0.000 1.170 116 A HN 1.031 nan 8.150 nan 0.000 0.490 117 H N 0.134 119.370 119.070 0.277 0.000 2.856 117 H HA 0.389 4.945 4.556 0.000 0.000 0.355 117 H C -0.627 174.520 175.328 -0.302 0.000 1.079 117 H CA -0.604 55.489 56.048 0.076 0.000 1.240 117 H CB 1.549 31.307 29.762 -0.006 0.000 1.701 117 H HN 0.674 nan 8.280 nan 0.000 0.527 118 K N 2.654 122.556 120.400 -0.830 0.000 2.338 118 K HA 0.186 4.506 4.320 0.000 0.000 0.290 118 K C -0.019 176.363 176.600 -0.362 0.000 1.069 118 K CA -0.103 55.668 56.287 -0.860 0.000 0.941 118 K CB 0.387 32.135 32.500 -1.253 0.000 1.023 118 K HN 0.455 nan 8.250 nan 0.000 0.477 119 V N 3.083 122.862 119.914 -0.224 0.000 3.608 119 V HA 0.237 4.357 4.120 0.000 0.000 0.269 119 V C 0.859 176.880 176.094 -0.122 0.000 1.245 119 V CA 0.702 62.918 62.300 -0.139 0.000 1.138 119 V CB -0.075 31.688 31.823 -0.101 0.000 0.841 119 V HN 1.040 nan 8.190 nan 0.000 0.451 120 G N -0.278 108.437 108.800 -0.141 0.000 2.327 120 G HA2 0.328 4.288 3.960 0.000 0.000 0.291 120 G HA3 0.328 4.288 3.960 0.000 0.000 0.291 120 G C -1.759 173.082 174.900 -0.098 0.000 1.290 120 G CA -0.697 44.341 45.100 -0.104 0.000 0.857 120 G HN 0.090 nan 8.290 nan 0.000 0.520 121 E N -0.129 120.030 120.200 -0.069 0.000 2.275 121 E HA 0.332 4.682 4.350 0.000 0.000 0.270 121 E C -0.845 175.734 176.600 -0.035 0.000 0.882 121 E CA -0.647 55.719 56.400 -0.057 0.000 0.758 121 E CB 2.687 32.355 29.700 -0.053 0.000 1.195 121 E HN 0.522 nan 8.360 nan 0.000 0.419 122 Q N 3.270 123.054 119.800 -0.026 0.000 2.323 122 Q HA 0.081 4.421 4.340 0.000 0.000 0.257 122 Q C -0.626 175.376 176.000 0.004 0.000 1.022 122 Q CA -0.096 55.702 55.803 -0.008 0.000 0.919 122 Q CB 0.624 29.361 28.738 -0.001 0.000 1.220 122 Q HN 0.427 nan 8.270 nan 0.000 0.427 123 Q N 1.923 121.729 119.800 0.010 0.000 2.352 123 Q HA 0.444 4.784 4.340 0.000 0.000 0.260 123 Q C -0.226 175.806 176.000 0.054 0.000 0.976 123 Q CA 0.091 55.909 55.803 0.026 0.000 0.881 123 Q CB 1.316 30.066 28.738 0.020 0.000 1.235 123 Q HN 0.770 nan 8.270 nan 0.000 0.419 124 G N 1.166 110.020 108.800 0.090 0.000 2.619 124 G HA2 0.629 4.589 3.960 0.000 0.000 0.296 124 G HA3 0.629 4.589 3.960 0.000 0.000 0.296 124 G C -1.531 173.466 174.900 0.161 0.000 1.334 124 G CA -0.611 44.574 45.100 0.141 0.000 0.934 124 G HN 0.357 nan 8.290 nan 0.000 0.476 125 R N -0.218 120.356 120.500 0.124 0.000 2.561 125 R HA 0.604 4.944 4.340 0.000 0.000 0.297 125 R C -0.894 175.405 176.300 -0.002 0.000 0.969 125 R CA -0.891 55.258 56.100 0.082 0.000 0.879 125 R CB 1.693 32.014 30.300 0.035 0.000 1.178 125 R HN 0.451 nan 8.270 nan 0.000 0.445 126 K N 4.667 125.050 120.400 -0.028 0.000 2.339 126 K HA 0.520 4.840 4.320 0.000 0.000 0.264 126 K C -2.620 173.884 176.600 -0.159 0.000 0.986 126 K CA -2.261 53.874 56.287 -0.252 0.000 0.866 126 K CB 1.452 33.640 32.500 -0.521 0.000 1.103 126 K HN 0.278 nan 8.250 nan 0.000 0.441 127 P HA 0.123 nan 4.420 nan 0.000 0.268 127 P C -0.732 176.506 177.300 -0.103 0.000 1.204 127 P CA -0.099 62.938 63.100 -0.104 0.000 0.768 127 P CB 0.675 32.315 31.700 -0.100 0.000 0.842 128 R N 1.709 122.174 120.500 -0.058 0.000 2.960 128 R HA 0.767 5.107 4.340 0.000 0.000 0.249 128 R C -0.207 176.076 176.300 -0.029 0.000 1.192 128 R CA -1.152 54.924 56.100 -0.041 0.000 1.035 128 R CB 1.073 31.365 30.300 -0.014 0.000 1.234 128 R HN 0.431 nan 8.270 nan 0.000 0.493 129 A N 0.887 123.695 122.820 -0.019 0.000 2.346 129 A HA 0.414 4.734 4.320 0.000 0.000 0.252 129 A C 0.403 177.982 177.584 -0.009 0.000 1.089 129 A CA -0.092 51.936 52.037 -0.014 0.000 0.797 129 A CB 0.104 19.098 19.000 -0.009 0.000 1.047 129 A HN 0.775 nan 8.150 nan 0.000 0.494 130 M N -0.851 118.744 119.600 -0.008 0.000 2.965 130 M HA -0.169 4.311 4.480 0.000 0.000 0.213 130 M C 0.929 177.226 176.300 -0.006 0.000 0.564 130 M CA 1.354 56.651 55.300 -0.005 0.000 0.784 130 M CB -2.706 29.893 32.600 -0.001 0.000 2.816 130 M HN 2.482 nan 8.290 nan 0.000 0.409 131 G N 0.802 109.596 108.800 -0.010 0.000 2.176 131 G HA2 -0.300 3.660 3.960 0.000 0.000 0.252 131 G HA3 -0.300 3.660 3.960 0.000 0.000 0.252 131 G C 0.092 174.987 174.900 -0.008 0.000 1.024 131 G CA 0.863 45.957 45.100 -0.010 0.000 0.755 131 G HN 0.856 nan 8.290 nan 0.000 0.507 132 R N -0.266 120.229 120.500 -0.008 0.000 2.803 132 R HA 0.841 5.181 4.340 0.000 0.000 0.276 132 R C -0.361 175.935 176.300 -0.007 0.000 0.978 132 R CA -0.004 56.093 56.100 -0.004 0.000 0.939 132 R CB 1.706 32.008 30.300 0.002 0.000 1.179 132 R HN 0.834 nan 8.270 nan 0.000 0.472 133 A N 1.244 124.064 122.820 -0.001 0.000 2.423 133 A HA 0.676 4.996 4.320 0.000 0.000 0.304 133 A C -1.031 176.566 177.584 0.022 0.000 1.104 133 A CA -0.529 51.507 52.037 -0.002 0.000 0.757 133 A CB 1.751 20.747 19.000 -0.007 0.000 1.313 133 A HN 0.899 nan 8.150 nan 0.000 0.423 134 S N -0.089 115.637 115.700 0.043 0.000 2.661 134 S HA 0.833 5.303 4.470 0.000 0.000 0.285 134 S C -0.009 174.667 174.600 0.127 0.000 1.138 134 S CA -0.165 58.083 58.200 0.079 0.000 0.855 134 S CB 1.181 64.438 63.200 0.095 0.000 1.136 134 S HN 2.171 nan 8.310 nan 0.000 0.484 135 A N 0.975 123.872 122.820 0.128 0.000 2.483 135 A HA 0.462 4.782 4.320 0.000 0.000 0.238 135 A C -0.409 177.345 177.584 0.284 0.000 1.070 135 A CA -0.308 51.820 52.037 0.153 0.000 0.770 135 A CB -0.054 18.997 19.000 0.086 0.000 1.008 135 A HN 0.999 nan 8.150 nan 0.000 0.497 136 W N 3.909 125.207 121.300 -0.004 0.000 1.982 136 W HA 0.204 4.864 4.660 0.000 0.000 0.299 136 W C -1.335 175.181 176.519 -0.006 0.000 1.011 136 W CA -0.759 56.584 57.345 -0.003 0.000 1.324 136 W CB 0.719 30.178 29.460 -0.001 0.000 1.372 136 W HN 0.835 nan 8.180 nan 0.000 0.323 137 N N 1.301 119.968 118.700 -0.056 0.000 2.485 137 N HA 0.477 5.217 4.740 0.000 0.000 0.280 137 N C -0.701 174.741 175.510 -0.114 0.000 1.205 137 N CA -0.335 52.683 53.050 -0.054 0.000 0.959 137 N CB 1.735 40.201 38.487 -0.035 0.000 1.206 137 N HN -0.072 nan 8.380 nan 0.000 0.545 138 S N 0.837 116.498 115.700 -0.066 0.000 2.519 138 S HA 0.507 4.977 4.470 0.000 0.000 0.309 138 S C -2.622 171.940 174.600 -0.062 0.000 1.100 138 S CA -1.055 57.103 58.200 -0.069 0.000 1.059 138 S CB 2.065 65.245 63.200 -0.034 0.000 1.008 138 S HN 0.330 nan 8.310 nan 0.000 0.478 139 P HA 0.234 nan 4.420 nan 0.000 0.272 139 P C -0.926 176.341 177.300 -0.056 0.000 1.223 139 P CA -0.355 62.702 63.100 -0.071 0.000 0.784 139 P CB 0.404 32.073 31.700 -0.051 0.000 0.923 140 Q N 0.623 120.375 119.800 -0.079 0.000 2.330 140 Q HA 0.530 4.870 4.340 0.000 0.000 0.269 140 Q C -1.220 174.733 176.000 -0.079 0.000 1.022 140 Q CA -0.837 54.929 55.803 -0.061 0.000 0.796 140 Q CB 2.002 30.702 28.738 -0.063 0.000 1.271 140 Q HN 0.162 nan 8.270 nan 0.000 0.450 141 V N 2.032 121.929 119.914 -0.028 0.000 2.628 141 V HA 0.415 4.535 4.120 0.000 0.000 0.306 141 V C -0.749 175.346 176.094 0.001 0.000 1.045 141 V CA -0.777 61.525 62.300 0.004 0.000 0.905 141 V CB 2.184 34.081 31.823 0.124 0.000 0.997 141 V HN 0.697 nan 8.190 nan 0.000 0.436 142 D N 1.485 121.893 120.400 0.014 0.000 2.269 142 D HA 0.756 5.396 4.640 0.000 0.000 0.244 142 D C -1.116 175.212 176.300 0.048 0.000 0.992 142 D CA -0.031 53.962 54.000 -0.013 0.000 0.894 142 D CB 2.232 43.000 40.800 -0.053 0.000 1.248 142 D HN 0.448 nan 8.370 nan 0.000 0.468 143 V N 1.114 121.011 119.914 -0.029 0.000 2.852 143 V HA 0.393 4.513 4.120 0.000 0.000 0.300 143 V C -1.696 174.348 176.094 -0.083 0.000 1.205 143 V CA -0.649 61.641 62.300 -0.017 0.000 0.940 143 V CB 1.870 33.603 31.823 -0.150 0.000 1.047 143 V HN 0.639 nan 8.190 nan 0.000 0.429 144 E N 6.066 126.249 120.200 -0.028 0.000 2.202 144 E HA 0.771 5.121 4.350 0.000 0.000 0.272 144 E C -1.326 175.304 176.600 0.050 0.000 0.951 144 E CA -0.995 55.392 56.400 -0.021 0.000 0.813 144 E CB 2.800 32.491 29.700 -0.015 0.000 1.151 144 E HN 0.533 nan 8.360 nan 0.000 0.398 145 L N 2.439 123.755 121.223 0.155 0.000 2.464 145 L HA 0.519 4.859 4.340 0.000 0.000 0.266 145 L C -1.868 175.108 176.870 0.176 0.000 0.965 145 L CA -0.620 54.292 54.840 0.119 0.000 0.833 145 L CB 1.834 43.924 42.059 0.051 0.000 1.296 145 L HN 0.747 nan 8.230 nan 0.000 0.405 146 I N 5.992 126.648 120.570 0.142 0.000 2.439 146 I HA 0.382 4.552 4.170 0.000 0.000 0.285 146 I C -0.785 175.340 176.117 0.015 0.000 1.021 146 I CA -0.523 60.822 61.300 0.075 0.000 1.091 146 I CB 1.700 39.767 38.000 0.111 0.000 1.242 146 I HN 0.471 nan 8.210 nan 0.000 0.439 147 L N 6.133 127.324 121.223 -0.053 0.000 2.334 147 L HA 0.526 4.866 4.340 0.000 0.000 0.277 147 L C -0.012 176.766 176.870 -0.153 0.000 1.075 147 L CA -0.232 54.553 54.840 -0.093 0.000 0.804 147 L CB 1.438 43.421 42.059 -0.126 0.000 1.174 147 L HN 0.605 nan 8.230 nan 0.000 0.438 148 E N 1.912 122.039 120.200 -0.123 0.000 2.308 148 E HA 0.244 4.594 4.350 0.000 0.000 0.275 148 E C -1.206 175.341 176.600 -0.089 0.000 0.890 148 E CA -0.722 55.605 56.400 -0.122 0.000 0.754 148 E CB 1.749 31.413 29.700 -0.058 0.000 1.207 148 E HN 0.530 nan 8.360 nan 0.000 0.426 149 E N 3.572 123.730 120.200 -0.070 0.000 2.414 149 E HA 0.081 4.431 4.350 0.000 0.000 0.263 149 E C -1.985 174.625 176.600 0.018 0.000 1.000 149 E CA -1.123 55.285 56.400 0.013 0.000 0.914 149 E CB 0.238 30.002 29.700 0.107 0.000 0.948 149 E HN 0.346 nan 8.360 nan 0.000 0.444 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.111 63.100 0.018 0.000 0.800 150 P CB 0.000 31.713 31.700 0.022 0.000 0.726