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 1s3d_1_A DATA FIRST_RESID 3 DATA SEQUENCE NITIYHNPAC GTSRNTLEMI RNSGTEPTII LYLENPPSRD ELVKLIADMG DATA SEQUENCE ISVRALLAKN VEPYEQLGLA EDKFTDDQLI DFMLQHPILI NRPIVVTPLG DATA SEQUENCE TRLCRPSEVV LDILQDAQKG AFTKEDGEKV VDEAGKRL 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.502 175.510 -0.014 0.000 1.280 3 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 3 N CB 0.000 38.482 38.487 -0.009 0.000 1.341 4 I N 1.895 122.452 120.570 -0.022 0.000 2.545 4 I HA 0.422 4.592 4.170 0.000 0.000 0.292 4 I C -0.354 175.740 176.117 -0.038 0.000 1.040 4 I CA -0.544 60.742 61.300 -0.024 0.000 1.068 4 I CB 2.312 40.294 38.000 -0.029 0.000 1.251 4 I HN 0.269 nan 8.210 nan 0.000 0.424 5 T N 6.466 120.999 114.554 -0.035 0.000 2.824 5 T HA 0.558 4.908 4.350 0.000 0.000 0.282 5 T C -0.645 174.015 174.700 -0.067 0.000 0.993 5 T CA -0.371 61.680 62.100 -0.083 0.000 0.967 5 T CB 1.835 70.641 68.868 -0.103 0.000 0.960 5 T HN 0.409 nan 8.240 nan 0.000 0.441 6 I N 2.838 123.344 120.570 -0.107 0.000 2.433 6 I HA 0.469 4.639 4.170 0.000 0.000 0.292 6 I C -1.299 174.785 176.117 -0.056 0.000 1.001 6 I CA -1.200 60.087 61.300 -0.022 0.000 1.119 6 I CB 1.140 39.130 38.000 -0.017 0.000 1.289 6 I HN 0.620 nan 8.210 nan 0.000 0.438 7 Y N 6.868 127.230 120.300 0.102 0.000 2.556 7 Y HA 0.268 4.818 4.550 0.000 0.000 0.352 7 Y C -0.073 176.018 175.900 0.318 0.000 1.006 7 Y CA -0.127 58.083 58.100 0.184 0.000 1.277 7 Y CB -0.163 38.322 38.460 0.043 0.000 1.136 7 Y HN 0.506 nan 8.280 nan 0.000 0.523 8 H N 2.603 121.881 119.070 0.348 0.000 2.492 8 H HA 0.405 4.961 4.556 0.000 0.000 0.345 8 H C -0.977 174.508 175.328 0.263 0.000 1.136 8 H CA -1.181 55.019 56.048 0.252 0.000 1.202 8 H CB 1.120 30.946 29.762 0.107 0.000 1.524 8 H HN 0.473 nan 8.280 nan 0.000 0.506 9 N N 5.333 123.940 118.700 -0.156 0.000 2.564 9 N HA 0.220 4.960 4.740 0.000 0.000 0.248 9 N C -2.238 172.936 175.510 -0.560 0.000 0.986 9 N CA -2.306 50.562 53.050 -0.304 0.000 0.921 9 N CB 1.612 40.099 38.487 -0.001 0.000 1.136 9 N HN 0.449 nan 8.380 nan 0.000 0.509 10 P HA -0.017 nan 4.420 nan 0.000 0.225 10 P C 0.318 177.542 177.300 -0.128 0.000 1.148 10 P CA 0.730 63.615 63.100 -0.358 0.000 0.779 10 P CB 0.306 31.915 31.700 -0.152 0.000 0.780 11 A N -1.920 120.828 122.820 -0.121 0.000 2.370 11 A HA 0.204 4.524 4.320 0.000 0.000 0.238 11 A C 0.213 177.782 177.584 -0.026 0.000 1.289 11 A CA 0.013 52.018 52.037 -0.054 0.000 0.885 11 A CB -0.741 18.227 19.000 -0.053 0.000 0.961 11 A HN 0.160 nan 8.150 nan 0.000 0.499 12 C N -1.143 118.146 119.300 -0.018 0.000 2.346 12 C HA 0.539 4.999 4.460 0.000 0.000 0.326 12 C C 1.910 176.930 174.990 0.050 0.000 1.224 12 C CA -0.498 58.532 59.018 0.020 0.000 1.408 12 C CB 0.679 28.441 27.740 0.036 0.000 2.089 12 C HN 0.635 nan 8.230 nan 0.000 0.456 13 G N 2.344 111.173 108.800 0.049 0.000 2.440 13 G HA2 -0.185 3.775 3.960 0.000 0.000 0.218 13 G HA3 -0.185 3.775 3.960 0.000 0.000 0.218 13 G C 1.437 176.388 174.900 0.084 0.000 1.154 13 G CA 1.876 47.016 45.100 0.065 0.000 0.767 13 G HN 0.695 nan 8.290 nan 0.000 0.552 14 T N 0.515 115.112 114.554 0.071 0.000 2.746 14 T HA -0.129 4.221 4.350 0.000 0.000 0.267 14 T C 2.635 177.396 174.700 0.101 0.000 1.039 14 T CA 1.548 63.693 62.100 0.074 0.000 1.142 14 T CB -0.273 68.626 68.868 0.051 0.000 0.866 14 T HN 0.297 nan 8.240 nan 0.000 0.444 15 S N 0.427 116.207 115.700 0.133 0.000 2.368 15 S HA -0.052 4.418 4.470 0.000 0.000 0.224 15 S C 2.233 177.000 174.600 0.278 0.000 1.029 15 S CA 0.844 59.180 58.200 0.226 0.000 0.988 15 S CB -0.125 63.227 63.200 0.254 0.000 0.838 15 S HN 0.407 nan 8.310 nan 0.000 0.462 16 R N 1.040 121.697 120.500 0.261 0.000 2.073 16 R HA -0.014 4.326 4.340 0.000 0.000 0.234 16 R C 2.133 178.527 176.300 0.157 0.000 1.134 16 R CA 1.566 57.805 56.100 0.231 0.000 0.952 16 R CB -0.487 29.920 30.300 0.179 0.000 0.850 16 R HN 0.404 nan 8.270 nan 0.000 0.433 17 N N -0.014 118.780 118.700 0.157 0.000 2.120 17 N HA -0.119 4.621 4.740 0.000 0.000 0.188 17 N C 1.719 177.275 175.510 0.078 0.000 1.024 17 N CA 1.699 54.869 53.050 0.200 0.000 0.852 17 N CB -0.450 38.159 38.487 0.203 0.000 1.003 17 N HN 0.193 nan 8.380 nan 0.000 0.424 18 T N 1.950 116.525 114.554 0.035 0.000 2.708 18 T HA -0.104 4.246 4.350 0.000 0.000 0.266 18 T C 1.980 176.634 174.700 -0.076 0.000 1.037 18 T CA 0.615 62.691 62.100 -0.040 0.000 1.146 18 T CB -0.368 68.503 68.868 0.005 0.000 0.865 18 T HN 0.089 nan 8.240 nan 0.000 0.435 19 L N 1.739 122.929 121.223 -0.055 0.000 2.012 19 L HA -0.078 4.262 4.340 0.000 0.000 0.210 19 L C 2.282 179.109 176.870 -0.073 0.000 1.073 19 L CA 1.858 56.625 54.840 -0.122 0.000 0.748 19 L CB -0.727 41.165 42.059 -0.277 0.000 0.891 19 L HN 0.096 nan 8.230 nan 0.000 0.431 20 E N -0.712 119.494 120.200 0.009 0.000 2.153 20 E HA -0.233 4.117 4.350 0.000 0.000 0.194 20 E C 2.242 178.827 176.600 -0.026 0.000 0.988 20 E CA 1.505 57.963 56.400 0.097 0.000 0.811 20 E CB -0.375 29.513 29.700 0.314 0.000 0.746 20 E HN 0.589 nan 8.360 nan 0.000 0.466 21 M N 0.139 119.530 119.600 -0.347 0.000 2.175 21 M HA -0.104 4.376 4.480 0.000 0.000 0.264 21 M C 2.298 178.442 176.300 -0.259 0.000 1.063 21 M CA 1.046 55.984 55.300 -0.604 0.000 1.119 21 M CB -0.206 31.950 32.600 -0.741 0.000 1.377 21 M HN 0.049 nan 8.290 nan 0.000 0.415 22 I N -0.283 120.186 120.570 -0.169 0.000 2.151 22 I HA -0.362 3.808 4.170 0.000 0.000 0.243 22 I C 2.408 178.481 176.117 -0.072 0.000 1.080 22 I CA 1.577 62.815 61.300 -0.105 0.000 1.339 22 I CB -0.486 37.462 38.000 -0.086 0.000 1.039 22 I HN 0.273 nan 8.210 nan 0.000 0.409 23 R N 0.363 120.830 120.500 -0.054 0.000 2.120 23 R HA -0.160 4.180 4.340 0.000 0.000 0.234 23 R C 2.037 178.336 176.300 -0.002 0.000 1.123 23 R CA 1.370 57.458 56.100 -0.021 0.000 0.975 23 R CB -0.550 29.749 30.300 -0.002 0.000 0.866 23 R HN 0.490 nan 8.270 nan 0.000 0.446 24 N N 0.641 119.343 118.700 0.003 0.000 2.512 24 N HA -0.099 4.641 4.740 0.000 0.000 0.183 24 N C 1.113 176.624 175.510 0.001 0.000 1.073 24 N CA 0.923 53.995 53.050 0.037 0.000 0.911 24 N CB 0.204 38.758 38.487 0.111 0.000 0.964 24 N HN 0.171 nan 8.380 nan 0.000 0.447 25 S N -1.161 114.521 115.700 -0.029 0.000 2.558 25 S HA 0.215 4.685 4.470 0.000 0.000 0.217 25 S C 1.261 175.852 174.600 -0.016 0.000 0.975 25 S CA 0.555 58.739 58.200 -0.027 0.000 0.912 25 S CB 0.407 63.581 63.200 -0.043 0.000 0.776 25 S HN 0.380 nan 8.310 nan 0.000 0.526 26 G N 0.482 109.275 108.800 -0.011 0.000 2.163 26 G HA2 -0.157 3.803 3.960 0.000 0.000 0.213 26 G HA3 -0.157 3.803 3.960 0.000 0.000 0.213 26 G C 0.102 174.995 174.900 -0.012 0.000 0.991 26 G CA 0.145 45.241 45.100 -0.007 0.000 0.653 26 G HN 1.314 nan 8.290 nan 0.000 0.518 27 T N -1.469 113.074 114.554 -0.019 0.000 2.893 27 T HA 0.627 4.977 4.350 0.000 0.000 0.293 27 T C -0.604 174.080 174.700 -0.027 0.000 1.027 27 T CA -0.012 62.075 62.100 -0.021 0.000 0.988 27 T CB 2.445 71.300 68.868 -0.022 0.000 1.043 27 T HN 0.366 nan 8.240 nan 0.000 0.461 28 E N 4.670 124.855 120.200 -0.026 0.000 2.152 28 E HA 0.462 4.812 4.350 0.000 0.000 0.285 28 E C -2.113 174.464 176.600 -0.038 0.000 1.043 28 E CA -1.887 54.494 56.400 -0.032 0.000 0.839 28 E CB 0.747 30.432 29.700 -0.025 0.000 1.069 28 E HN 0.554 nan 8.360 nan 0.000 0.399 29 P HA 0.154 nan 4.420 nan 0.000 0.278 29 P C -0.632 176.633 177.300 -0.059 0.000 1.258 29 P CA -0.611 62.456 63.100 -0.056 0.000 0.811 29 P CB 0.847 32.506 31.700 -0.068 0.000 1.063 30 T N 1.674 116.191 114.554 -0.062 0.000 2.888 30 T HA 0.260 4.610 4.350 0.000 0.000 0.301 30 T C 0.487 175.130 174.700 -0.095 0.000 1.001 30 T CA 0.300 62.358 62.100 -0.071 0.000 1.147 30 T CB -0.427 68.394 68.868 -0.077 0.000 0.931 30 T HN 0.191 nan 8.240 nan 0.000 0.541 31 I N 4.513 125.036 120.570 -0.078 0.000 2.355 31 I HA 0.411 4.581 4.170 0.000 0.000 0.288 31 I C -0.132 175.948 176.117 -0.061 0.000 0.999 31 I CA -0.586 60.677 61.300 -0.062 0.000 1.163 31 I CB 1.232 39.217 38.000 -0.026 0.000 1.316 31 I HN 0.448 nan 8.210 nan 0.000 0.454 32 I N 7.155 127.660 120.570 -0.108 0.000 2.330 32 I HA 0.272 4.442 4.170 0.000 0.000 0.289 32 I C -0.172 175.986 176.117 0.068 0.000 1.001 32 I CA -0.584 60.657 61.300 -0.098 0.000 1.193 32 I CB 1.333 39.125 38.000 -0.347 0.000 1.345 32 I HN 0.375 nan 8.210 nan 0.000 0.461 33 L N 7.392 128.647 121.223 0.054 0.000 2.404 33 L HA 0.065 4.405 4.340 0.000 0.000 0.277 33 L C 1.097 177.963 176.870 -0.006 0.000 1.184 33 L CA -0.361 54.483 54.840 0.008 0.000 1.013 33 L CB -0.503 41.532 42.059 -0.040 0.000 1.318 33 L HN 0.690 nan 8.230 nan 0.000 0.435 34 Y N 1.020 121.393 120.300 0.121 0.000 2.333 34 Y HA -0.167 4.383 4.550 0.000 0.000 0.290 34 Y C 1.721 177.675 175.900 0.089 0.000 1.144 34 Y CA 0.684 58.885 58.100 0.168 0.000 1.228 34 Y CB -0.411 38.200 38.460 0.253 0.000 0.985 34 Y HN 0.368 nan 8.280 nan 0.000 0.542 35 L N 1.030 121.911 121.223 -0.569 0.000 2.131 35 L HA -0.160 4.180 4.340 0.000 0.000 0.210 35 L C 2.572 179.377 176.870 -0.108 0.000 1.092 35 L CA 2.037 56.683 54.840 -0.323 0.000 0.759 35 L CB -0.493 41.339 42.059 -0.379 0.000 0.903 35 L HN 0.525 nan 8.230 nan 0.000 0.435 36 E N -1.273 118.875 120.200 -0.087 0.000 2.251 36 E HA 0.000 4.351 4.350 0.000 0.000 0.194 36 E C 0.311 176.917 176.600 0.009 0.000 0.964 36 E CA 0.221 56.601 56.400 -0.033 0.000 0.868 36 E CB 0.153 29.830 29.700 -0.038 0.000 0.828 36 E HN 0.343 nan 8.360 nan 0.000 0.481 37 N N 2.594 121.319 118.700 0.041 0.000 2.813 37 N HA 0.242 4.982 4.740 0.000 0.000 0.282 37 N C -2.633 172.968 175.510 0.152 0.000 1.748 37 N CA -1.106 51.989 53.050 0.076 0.000 0.860 37 N CB 1.513 40.036 38.487 0.061 0.000 1.204 37 N HN 0.182 nan 8.380 nan 0.000 0.490 38 P HA 0.178 nan 4.420 nan 0.000 0.271 38 P C -2.437 174.971 177.300 0.179 0.000 1.233 38 P CA -0.732 62.490 63.100 0.202 0.000 0.789 38 P CB -0.194 31.590 31.700 0.139 0.000 0.951 39 P HA -0.003 nan 4.420 nan 0.000 0.269 39 P C 0.296 177.632 177.300 0.060 0.000 1.215 39 P CA 0.126 63.298 63.100 0.119 0.000 0.780 39 P CB 0.221 31.906 31.700 -0.024 0.000 0.898 40 S N 1.751 117.483 115.700 0.054 0.000 2.587 40 S HA 0.063 4.533 4.470 0.000 0.000 0.260 40 S C 1.467 176.074 174.600 0.010 0.000 1.353 40 S CA -0.336 57.881 58.200 0.029 0.000 0.995 40 S CB 0.594 63.810 63.200 0.027 0.000 0.912 40 S HN 0.532 nan 8.310 nan 0.000 0.568 41 R N 0.382 120.883 120.500 0.002 0.000 2.083 41 R HA -0.140 4.200 4.340 0.000 0.000 0.237 41 R C 1.319 177.614 176.300 -0.008 0.000 1.137 41 R CA 2.067 58.162 56.100 -0.007 0.000 0.951 41 R CB -0.645 29.649 30.300 -0.010 0.000 0.851 41 R HN 0.765 nan 8.270 nan 0.000 0.434 42 D N 0.328 120.728 120.400 -0.001 0.000 2.123 42 D HA -0.170 4.471 4.640 0.000 0.000 0.196 42 D C 1.730 178.029 176.300 -0.001 0.000 0.992 42 D CA 1.434 55.434 54.000 -0.000 0.000 0.833 42 D CB -0.131 40.672 40.800 0.005 0.000 0.954 42 D HN 0.439 nan 8.370 nan 0.000 0.455 43 E N -0.216 119.987 120.200 0.006 0.000 2.106 43 E HA -0.126 4.224 4.350 0.000 0.000 0.192 43 E C 2.044 178.626 176.600 -0.029 0.000 0.984 43 E CA 0.203 56.608 56.400 0.008 0.000 0.806 43 E CB -0.032 29.692 29.700 0.041 0.000 0.750 43 E HN 0.103 nan 8.360 nan 0.000 0.458 44 L N 0.756 121.951 121.223 -0.046 0.000 2.056 44 L HA -0.138 4.202 4.340 0.000 0.000 0.207 44 L C 2.186 179.020 176.870 -0.060 0.000 1.078 44 L CA 1.320 56.110 54.840 -0.082 0.000 0.749 44 L CB -0.312 41.705 42.059 -0.070 0.000 0.901 44 L HN -0.062 nan 8.230 nan 0.000 0.433 45 V N 0.024 119.917 119.914 -0.035 0.000 2.392 45 V HA -0.334 3.787 4.120 0.000 0.000 0.249 45 V C 2.658 178.738 176.094 -0.024 0.000 1.059 45 V CA 2.175 64.460 62.300 -0.025 0.000 1.051 45 V CB -0.751 31.063 31.823 -0.015 0.000 0.658 45 V HN 0.552 nan 8.190 nan 0.000 0.455 46 K N -0.127 120.260 120.400 -0.021 0.000 2.057 46 K HA -0.123 4.197 4.320 0.000 0.000 0.206 46 K C 2.130 178.717 176.600 -0.022 0.000 1.050 46 K CA 1.373 57.652 56.287 -0.014 0.000 0.935 46 K CB -0.183 32.315 32.500 -0.002 0.000 0.715 46 K HN 0.394 nan 8.250 nan 0.000 0.439 47 L N 0.836 122.034 121.223 -0.043 0.000 2.046 47 L HA -0.186 4.154 4.340 0.000 0.000 0.208 47 L C 2.391 179.227 176.870 -0.057 0.000 1.077 47 L CA 1.164 55.967 54.840 -0.061 0.000 0.747 47 L CB -0.349 41.628 42.059 -0.136 0.000 0.896 47 L HN 0.224 nan 8.230 nan 0.000 0.432 48 I N -0.265 120.271 120.570 -0.057 0.000 2.226 48 I HA -0.280 3.890 4.170 0.000 0.000 0.245 48 I C 2.809 178.910 176.117 -0.027 0.000 1.100 48 I CA 1.126 62.400 61.300 -0.043 0.000 1.374 48 I CB -0.475 37.503 38.000 -0.037 0.000 1.057 48 I HN 0.201 nan 8.210 nan 0.000 0.413 49 A N 0.595 123.403 122.820 -0.021 0.000 1.883 49 A HA -0.247 4.073 4.320 0.000 0.000 0.217 49 A C 1.920 179.498 177.584 -0.011 0.000 1.186 49 A CA 2.220 54.250 52.037 -0.013 0.000 0.624 49 A CB -0.592 18.402 19.000 -0.009 0.000 0.822 49 A HN 0.347 nan 8.150 nan 0.000 0.444 50 D N -0.680 119.713 120.400 -0.012 0.000 2.224 50 D HA -0.029 4.611 4.640 0.000 0.000 0.205 50 D C 1.855 178.148 176.300 -0.010 0.000 0.965 50 D CA 0.887 54.883 54.000 -0.008 0.000 0.852 50 D CB -0.289 40.509 40.800 -0.004 0.000 0.947 50 D HN 0.477 nan 8.370 nan 0.000 0.494 51 M N -0.607 118.983 119.600 -0.017 0.000 2.562 51 M HA 0.077 4.557 4.480 0.000 0.000 0.257 51 M C 1.131 177.422 176.300 -0.014 0.000 1.099 51 M CA 0.698 55.987 55.300 -0.018 0.000 1.099 51 M CB 0.176 32.758 32.600 -0.030 0.000 1.427 51 M HN 0.060 nan 8.290 nan 0.000 0.489 52 G N 2.900 111.693 108.800 -0.012 0.000 2.249 52 G HA2 -0.252 3.708 3.960 0.000 0.000 0.273 52 G HA3 -0.252 3.708 3.960 0.000 0.000 0.273 52 G C 0.084 174.979 174.900 -0.007 0.000 1.036 52 G CA 0.662 45.757 45.100 -0.008 0.000 0.824 52 G HN 0.650 nan 8.290 nan 0.000 0.504 53 I N -2.461 118.103 120.570 -0.010 0.000 2.910 53 I HA 0.866 5.036 4.170 0.000 0.000 0.310 53 I C 0.659 176.774 176.117 -0.004 0.000 1.043 53 I CA -0.670 60.626 61.300 -0.007 0.000 1.053 53 I CB 1.939 39.932 38.000 -0.012 0.000 1.242 53 I HN 0.291 nan 8.210 nan 0.000 0.452 54 S N 2.218 117.920 115.700 0.003 0.000 2.593 54 S HA 0.219 4.689 4.470 0.000 0.000 0.269 54 S C 1.032 175.638 174.600 0.010 0.000 1.334 54 S CA -0.595 57.611 58.200 0.010 0.000 1.015 54 S CB 1.603 64.814 63.200 0.019 0.000 0.912 54 S HN 0.560 nan 8.310 nan 0.000 0.541 55 V N 2.071 121.995 119.914 0.016 0.000 2.287 55 V HA -0.198 3.922 4.120 0.000 0.000 0.248 55 V C 2.892 179.005 176.094 0.032 0.000 1.053 55 V CA 2.437 64.749 62.300 0.019 0.000 1.027 55 V CB -1.174 30.667 31.823 0.029 0.000 0.646 55 V HN 0.991 nan 8.190 nan 0.000 0.447 56 R N 0.460 120.989 120.500 0.048 0.000 2.105 56 R HA -0.159 4.181 4.340 0.000 0.000 0.239 56 R C 2.167 178.498 176.300 0.052 0.000 1.135 56 R CA 1.615 57.754 56.100 0.065 0.000 0.967 56 R CB -0.461 29.885 30.300 0.078 0.000 0.861 56 R HN 0.488 nan 8.270 nan 0.000 0.442 57 A N 0.638 123.475 122.820 0.029 0.000 2.125 57 A HA -0.115 4.205 4.320 0.000 0.000 0.219 57 A C 1.875 179.457 177.584 -0.004 0.000 1.156 57 A CA 0.861 52.906 52.037 0.013 0.000 0.671 57 A CB -0.319 18.684 19.000 0.005 0.000 0.794 57 A HN 0.387 nan 8.150 nan 0.000 0.459 58 L N -0.636 120.583 121.223 -0.006 0.000 2.418 58 L HA 0.275 4.616 4.340 0.000 0.000 0.218 58 L C 0.581 177.438 176.870 -0.022 0.000 1.125 58 L CA 0.524 55.346 54.840 -0.030 0.000 0.835 58 L CB -0.385 41.646 42.059 -0.045 0.000 0.953 58 L HN 0.312 nan 8.230 nan 0.000 0.454 59 L N 1.035 122.268 121.223 0.018 0.000 2.410 59 L HA 0.238 4.578 4.340 0.000 0.000 0.273 59 L C 0.696 177.537 176.870 -0.048 0.000 1.144 59 L CA -0.267 54.601 54.840 0.046 0.000 0.863 59 L CB 0.428 42.600 42.059 0.189 0.000 1.140 59 L HN 0.127 nan 8.230 nan 0.000 0.463 60 A N 5.387 128.167 122.820 -0.067 0.000 2.404 60 A HA 0.301 4.621 4.320 0.000 0.000 0.273 60 A C 0.086 177.441 177.584 -0.381 0.000 1.144 60 A CA -0.373 51.575 52.037 -0.148 0.000 0.806 60 A CB 0.038 19.003 19.000 -0.058 0.000 1.080 60 A HN 0.733 nan 8.150 nan 0.000 0.509 61 K N 1.440 121.518 120.400 -0.537 0.000 2.098 61 K HA 0.258 4.579 4.320 0.000 0.000 0.244 61 K C 0.440 176.786 176.600 -0.423 0.000 1.014 61 K CA -0.431 55.306 56.287 -0.917 0.000 0.917 61 K CB 0.343 32.424 32.500 -0.699 0.000 1.072 61 K HN 0.739 nan 8.250 nan 0.000 0.477 62 N N -0.794 117.726 118.700 -0.299 0.000 2.782 62 N HA -0.165 4.575 4.740 0.000 0.000 0.251 62 N C -1.091 174.382 175.510 -0.061 0.000 1.101 62 N CA 0.933 53.917 53.050 -0.110 0.000 0.764 62 N CB -1.188 37.242 38.487 -0.094 0.000 1.122 62 N HN 0.410 nan 8.380 nan 0.000 0.561 63 V N -3.369 116.518 119.914 -0.046 0.000 2.815 63 V HA 0.525 4.645 4.120 0.000 0.000 0.314 63 V C 1.571 177.680 176.094 0.025 0.000 1.064 63 V CA -0.115 62.183 62.300 -0.002 0.000 0.952 63 V CB 1.978 33.804 31.823 0.005 0.000 1.020 63 V HN 0.226 nan 8.190 nan 0.000 0.439 64 E N 2.765 122.970 120.200 0.008 0.000 2.049 64 E HA -0.138 4.212 4.350 0.000 0.000 0.198 64 E C -0.702 175.871 176.600 -0.044 0.000 1.007 64 E CA 2.395 58.790 56.400 -0.008 0.000 0.809 64 E CB -0.707 28.988 29.700 -0.009 0.000 0.749 64 E HN 0.821 nan 8.360 nan 0.000 0.450 65 P HA -0.168 nan 4.420 nan 0.000 0.218 65 P C 1.007 178.174 177.300 -0.222 0.000 1.149 65 P CA 1.144 64.112 63.100 -0.220 0.000 0.817 65 P CB -0.263 31.243 31.700 -0.322 0.000 0.785 66 Y N 1.698 121.869 120.300 -0.215 0.000 2.181 66 Y HA -0.205 4.345 4.550 0.000 0.000 0.288 66 Y C 2.266 178.057 175.900 -0.183 0.000 1.146 66 Y CA 1.842 59.815 58.100 -0.212 0.000 1.164 66 Y CB -0.504 37.875 38.460 -0.135 0.000 0.982 66 Y HN -0.030 nan 8.280 nan 0.000 0.515 67 E N -0.377 119.855 120.200 0.052 0.000 2.015 67 E HA -0.241 4.109 4.350 0.000 0.000 0.191 67 E C 2.181 178.728 176.600 -0.088 0.000 0.991 67 E CA 1.611 58.017 56.400 0.010 0.000 0.802 67 E CB -0.234 29.488 29.700 0.036 0.000 0.759 67 E HN 0.589 nan 8.360 nan 0.000 0.447 68 Q N 0.128 119.862 119.800 -0.110 0.000 2.230 68 Q HA -0.026 4.314 4.340 0.000 0.000 0.202 68 Q C 1.967 177.864 176.000 -0.172 0.000 0.963 68 Q CA 0.707 56.440 55.803 -0.117 0.000 0.866 68 Q CB 0.143 28.821 28.738 -0.101 0.000 0.931 68 Q HN 0.278 nan 8.270 nan 0.000 0.452 69 L N -0.673 120.373 121.223 -0.295 0.000 2.591 69 L HA 0.176 4.516 4.340 0.000 0.000 0.228 69 L C 0.956 177.634 176.870 -0.320 0.000 1.133 69 L CA 0.226 54.832 54.840 -0.390 0.000 0.880 69 L CB 0.036 41.629 42.059 -0.777 0.000 1.033 69 L HN 0.328 nan 8.230 nan 0.000 0.450 70 G N 0.470 109.108 108.800 -0.270 0.000 2.221 70 G HA2 -0.282 3.678 3.960 0.000 0.000 0.265 70 G HA3 -0.282 3.678 3.960 0.000 0.000 0.265 70 G C 0.746 175.524 174.900 -0.202 0.000 1.041 70 G CA 0.230 45.234 45.100 -0.159 0.000 0.807 70 G HN 0.344 nan 8.290 nan 0.000 0.502 71 L N -0.743 120.090 121.223 -0.650 0.000 2.362 71 L HA 0.052 4.392 4.340 0.000 0.000 0.219 71 L C 3.050 179.561 176.870 -0.598 0.000 1.134 71 L CA 1.168 55.490 54.840 -0.863 0.000 0.807 71 L CB -0.529 40.830 42.059 -1.166 0.000 0.927 71 L HN 0.468 nan 8.230 nan 0.000 0.447 72 A N -0.180 122.308 122.820 -0.553 0.000 2.019 72 A HA -0.121 4.199 4.320 0.000 0.000 0.219 72 A C 1.063 178.661 177.584 0.022 0.000 1.164 72 A CA 0.822 52.791 52.037 -0.113 0.000 0.644 72 A CB -0.292 18.738 19.000 0.050 0.000 0.805 72 A HN 0.405 nan 8.150 nan 0.000 0.449 73 E N 0.520 120.756 120.200 0.060 0.000 2.354 73 E HA 0.128 4.478 4.350 0.000 0.000 0.269 73 E C -0.998 175.682 176.600 0.133 0.000 1.036 73 E CA -0.406 56.046 56.400 0.086 0.000 0.876 73 E CB 0.621 30.357 29.700 0.060 0.000 1.009 73 E HN 0.180 nan 8.360 nan 0.000 0.416 74 D N 2.720 123.151 120.400 0.052 0.000 2.608 74 D HA 0.036 4.676 4.640 0.000 0.000 0.224 74 D C -0.277 175.981 176.300 -0.069 0.000 1.123 74 D CA 0.287 54.313 54.000 0.043 0.000 1.030 74 D CB -0.163 40.653 40.800 0.027 0.000 1.093 74 D HN 0.244 nan 8.370 nan 0.000 0.497 75 K N 1.145 121.406 120.400 -0.231 0.000 2.564 75 K HA 0.185 4.505 4.320 0.000 0.000 0.201 75 K C -0.707 175.391 176.600 -0.837 0.000 1.086 75 K CA -0.291 55.657 56.287 -0.565 0.000 1.062 75 K CB 0.725 32.776 32.500 -0.748 0.000 0.849 75 K HN 0.121 nan 8.250 nan 0.000 0.529 76 F N 0.976 120.944 119.950 0.031 0.000 2.547 76 F HA 0.213 4.740 4.527 0.000 0.000 0.316 76 F C 0.815 176.641 175.800 0.042 0.000 1.121 76 F CA -1.195 56.841 58.000 0.060 0.000 0.911 76 F CB 1.585 40.647 39.000 0.104 0.000 1.179 76 F HN -0.137 nan 8.300 nan 0.000 0.443 77 T N -2.074 112.588 114.554 0.181 0.000 2.788 77 T HA 0.115 4.465 4.350 0.000 0.000 0.287 77 T C 0.758 175.532 174.700 0.123 0.000 1.007 77 T CA -0.580 61.586 62.100 0.110 0.000 1.005 77 T CB 0.908 69.811 68.868 0.059 0.000 1.012 77 T HN 0.487 nan 8.240 nan 0.000 0.530 78 D N 0.296 120.742 120.400 0.078 0.000 2.123 78 D HA -0.114 4.526 4.640 0.000 0.000 0.196 78 D C 1.781 178.110 176.300 0.047 0.000 0.992 78 D CA 1.296 55.334 54.000 0.063 0.000 0.833 78 D CB -0.246 40.577 40.800 0.039 0.000 0.954 78 D HN 0.631 nan 8.370 nan 0.000 0.455 79 D N 0.247 120.664 120.400 0.029 0.000 2.178 79 D HA -0.105 4.536 4.640 0.000 0.000 0.202 79 D C 2.030 178.317 176.300 -0.022 0.000 0.974 79 D CA 0.552 54.552 54.000 0.000 0.000 0.841 79 D CB 0.057 40.852 40.800 -0.009 0.000 0.953 79 D HN 0.371 nan 8.370 nan 0.000 0.478 80 Q N 0.326 120.122 119.800 -0.007 0.000 2.061 80 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 80 Q C 2.551 178.518 176.000 -0.055 0.000 0.984 80 Q CA 0.940 56.702 55.803 -0.068 0.000 0.846 80 Q CB -0.053 28.760 28.738 0.125 0.000 0.902 80 Q HN 0.317 nan 8.270 nan 0.000 0.421 81 L N 0.079 121.368 121.223 0.109 0.000 2.056 81 L HA -0.179 4.161 4.340 0.000 0.000 0.207 81 L C 2.336 179.266 176.870 0.099 0.000 1.078 81 L CA 0.834 55.768 54.840 0.157 0.000 0.749 81 L CB -0.425 41.704 42.059 0.118 0.000 0.901 81 L HN 0.261 nan 8.230 nan 0.000 0.433 82 I N -0.014 120.579 120.570 0.039 0.000 2.163 82 I HA -0.333 3.837 4.170 0.000 0.000 0.243 82 I C 2.157 178.277 176.117 0.005 0.000 1.085 82 I CA 1.412 62.722 61.300 0.017 0.000 1.347 82 I CB -0.406 37.592 38.000 -0.004 0.000 1.044 82 I HN 0.301 nan 8.210 nan 0.000 0.408 83 D N 0.352 120.717 120.400 -0.058 0.000 2.178 83 D HA -0.145 4.495 4.640 0.000 0.000 0.202 83 D C 2.106 178.379 176.300 -0.045 0.000 0.974 83 D CA 1.310 55.250 54.000 -0.101 0.000 0.841 83 D CB -0.130 40.554 40.800 -0.193 0.000 0.953 83 D HN 0.221 nan 8.370 nan 0.000 0.478 84 F N 0.862 120.840 119.950 0.047 0.000 2.134 84 F HA -0.052 4.475 4.527 0.000 0.000 0.299 84 F C 2.563 178.447 175.800 0.140 0.000 1.097 84 F CA 0.701 58.771 58.000 0.118 0.000 1.264 84 F CB -0.618 38.380 39.000 -0.003 0.000 1.001 84 F HN -0.100 nan 8.300 nan 0.000 0.479 85 M N -0.713 119.031 119.600 0.241 0.000 2.117 85 M HA -0.231 4.249 4.480 0.000 0.000 0.262 85 M C 2.217 178.586 176.300 0.115 0.000 1.065 85 M CA 1.583 56.976 55.300 0.156 0.000 1.114 85 M CB -0.608 32.040 32.600 0.080 0.000 1.361 85 M HN 0.149 nan 8.290 nan 0.000 0.408 86 L N -0.513 120.752 121.223 0.069 0.000 2.093 86 L HA -0.216 4.124 4.340 0.000 0.000 0.208 86 L C 2.547 179.412 176.870 -0.008 0.000 1.085 86 L CA 0.898 55.754 54.840 0.027 0.000 0.755 86 L CB -0.567 41.493 42.059 0.001 0.000 0.904 86 L HN 0.338 nan 8.230 nan 0.000 0.435 87 Q N -0.997 118.780 119.800 -0.039 0.000 2.331 87 Q HA 0.050 4.390 4.340 0.000 0.000 0.203 87 Q C 0.199 175.879 176.000 -0.534 0.000 0.944 87 Q CA 0.899 56.543 55.803 -0.264 0.000 0.892 87 Q CB 0.324 28.890 28.738 -0.286 0.000 0.983 87 Q HN 0.586 nan 8.270 nan 0.000 0.482 88 H N -0.843 118.286 119.070 0.098 0.000 2.429 88 H HA 0.215 4.771 4.556 0.000 0.000 0.231 88 H C -1.959 173.426 175.328 0.094 0.000 1.416 88 H CA -1.658 54.440 56.048 0.084 0.000 1.443 88 H CB 1.276 31.084 29.762 0.076 0.000 1.591 88 H HN -0.044 nan 8.280 nan 0.000 0.507 89 P HA -0.120 nan 4.420 nan 0.000 0.221 89 P C 1.689 179.154 177.300 0.275 0.000 1.145 89 P CA 0.720 63.943 63.100 0.205 0.000 0.795 89 P CB 0.403 32.215 31.700 0.186 0.000 0.775 90 I N -1.040 119.650 120.570 0.200 0.000 2.567 90 I HA -0.195 3.975 4.170 0.000 0.000 0.257 90 I C 1.642 177.863 176.117 0.173 0.000 1.184 90 I CA 0.999 62.412 61.300 0.188 0.000 1.451 90 I CB -0.145 37.916 38.000 0.101 0.000 1.089 90 I HN -0.113 nan 8.210 nan 0.000 0.441 91 L N 0.653 121.969 121.223 0.155 0.000 2.362 91 L HA -0.042 4.298 4.340 0.000 0.000 0.219 91 L C 0.838 177.750 176.870 0.069 0.000 1.134 91 L CA 0.412 55.319 54.840 0.111 0.000 0.807 91 L CB -0.308 41.825 42.059 0.123 0.000 0.927 91 L HN 0.133 nan 8.230 nan 0.000 0.447 92 I N 0.878 121.485 120.570 0.061 0.000 2.421 92 I HA -0.014 4.156 4.170 0.000 0.000 0.291 92 I C 0.561 176.580 176.117 -0.163 0.000 1.089 92 I CA -0.210 61.036 61.300 -0.089 0.000 1.354 92 I CB 0.065 37.944 38.000 -0.200 0.000 1.413 92 I HN 0.123 nan 8.210 nan 0.000 0.513 93 N N 7.133 125.755 118.700 -0.130 0.000 2.371 93 N HA 0.240 4.980 4.740 0.000 0.000 0.243 93 N C -0.424 174.979 175.510 -0.178 0.000 1.287 93 N CA -0.020 52.964 53.050 -0.110 0.000 0.911 93 N CB 0.696 39.136 38.487 -0.077 0.000 1.142 93 N HN 0.545 nan 8.380 nan 0.000 0.451 94 R N 0.480 120.927 120.500 -0.088 0.000 2.771 94 R HA 0.606 4.946 4.340 0.000 0.000 0.274 94 R C -3.133 173.174 176.300 0.013 0.000 0.987 94 R CA -1.659 54.405 56.100 -0.059 0.000 0.908 94 R CB 1.263 31.604 30.300 0.069 0.000 1.213 94 R HN 0.353 nan 8.270 nan 0.000 0.468 95 P HA 0.429 nan 4.420 nan 0.000 0.287 95 P C -0.386 176.929 177.300 0.025 0.000 1.270 95 P CA -0.702 62.438 63.100 0.067 0.000 0.844 95 P CB 1.264 33.049 31.700 0.142 0.000 1.068 96 I N 1.570 122.161 120.570 0.034 0.000 2.365 96 I HA 0.298 4.468 4.170 0.000 0.000 0.291 96 I C 0.039 176.255 176.117 0.165 0.000 1.004 96 I CA -0.766 60.563 61.300 0.047 0.000 1.311 96 I CB 1.369 39.327 38.000 -0.072 0.000 1.401 96 I HN -0.008 nan 8.210 nan 0.000 0.491 97 V N 6.983 126.955 119.914 0.096 0.000 2.540 97 V HA 0.429 4.549 4.120 0.000 0.000 0.302 97 V C -0.231 175.907 176.094 0.073 0.000 1.035 97 V CA -0.709 61.642 62.300 0.085 0.000 0.873 97 V CB 2.188 34.030 31.823 0.031 0.000 0.992 97 V HN 0.388 nan 8.190 nan 0.000 0.428 98 V N 3.866 123.827 119.914 0.079 0.000 2.448 98 V HA 0.760 4.880 4.120 0.000 0.000 0.295 98 V C 0.268 176.376 176.094 0.025 0.000 1.025 98 V CA -0.249 62.086 62.300 0.058 0.000 0.859 98 V CB 1.744 33.620 31.823 0.089 0.000 0.988 98 V HN 1.068 nan 8.190 nan 0.000 0.431 99 T N 2.015 116.577 114.554 0.013 0.000 2.864 99 T HA 0.552 4.902 4.350 0.000 0.000 0.289 99 T C -2.307 172.395 174.700 0.003 0.000 1.082 99 T CA -2.035 60.066 62.100 0.002 0.000 1.009 99 T CB 2.187 71.051 68.868 -0.006 0.000 1.234 99 T HN 0.316 nan 8.240 nan 0.000 0.526 100 P HA 0.103 nan 4.420 nan 0.000 0.221 100 P C 1.457 178.757 177.300 -0.000 0.000 1.145 100 P CA 0.717 63.817 63.100 0.000 0.000 0.795 100 P CB -0.041 31.658 31.700 -0.002 0.000 0.775 101 L N -2.683 118.539 121.223 -0.002 0.000 2.240 101 L HA 0.188 4.528 4.340 0.000 0.000 0.211 101 L C 1.311 178.180 176.870 -0.001 0.000 1.106 101 L CA 0.723 55.562 54.840 -0.003 0.000 0.793 101 L CB -0.581 41.474 42.059 -0.006 0.000 0.927 101 L HN 0.116 nan 8.230 nan 0.000 0.446 102 G N -1.420 107.380 108.800 0.001 0.000 2.324 102 G HA2 0.224 4.184 3.960 0.000 0.000 0.293 102 G HA3 0.224 4.184 3.960 0.000 0.000 0.293 102 G C -1.364 173.540 174.900 0.007 0.000 1.297 102 G CA -0.646 44.456 45.100 0.003 0.000 0.853 102 G HN -0.234 nan 8.290 nan 0.000 0.535 103 T N 1.095 115.652 114.554 0.006 0.000 2.861 103 T HA 0.805 5.155 4.350 0.000 0.000 0.287 103 T C -0.569 174.132 174.700 0.000 0.000 1.003 103 T CA -0.705 61.401 62.100 0.010 0.000 0.977 103 T CB 1.674 70.549 68.868 0.012 0.000 0.996 103 T HN 0.557 nan 8.240 nan 0.000 0.448 104 R N 1.709 122.209 120.500 0.001 0.000 2.698 104 R HA 0.427 4.767 4.340 0.000 0.000 0.275 104 R C -1.303 174.990 176.300 -0.012 0.000 1.001 104 R CA -1.071 55.024 56.100 -0.008 0.000 0.896 104 R CB 1.994 32.289 30.300 -0.009 0.000 1.218 104 R HN 0.516 nan 8.270 nan 0.000 0.462 105 L N 2.229 123.438 121.223 -0.023 0.000 2.385 105 L HA 0.214 4.554 4.340 0.000 0.000 0.281 105 L C -0.393 176.467 176.870 -0.016 0.000 1.106 105 L CA -0.096 54.727 54.840 -0.029 0.000 0.856 105 L CB 0.201 42.235 42.059 -0.041 0.000 1.186 105 L HN 0.628 nan 8.230 nan 0.000 0.453 106 C N 6.212 125.508 119.300 -0.007 0.000 2.700 106 C HA 0.383 4.844 4.460 0.000 0.000 0.529 106 C C 0.563 175.554 174.990 0.001 0.000 1.093 106 C CA -0.583 58.433 59.018 -0.004 0.000 1.320 106 C CB -1.957 25.782 27.740 -0.002 0.000 1.478 106 C HN 0.667 nan 8.230 nan 0.000 0.598 107 R N 2.424 122.922 120.500 -0.004 0.000 2.422 107 R HA 0.402 4.742 4.340 0.000 0.000 0.307 107 R C -2.456 173.843 176.300 -0.002 0.000 1.004 107 R CA -0.895 55.204 56.100 -0.001 0.000 0.882 107 R CB 1.559 31.855 30.300 -0.008 0.000 1.164 107 R HN 0.391 nan 8.270 nan 0.000 0.489 108 P HA 0.043 nan 4.420 nan 0.000 0.274 108 P C 0.635 177.940 177.300 0.008 0.000 1.256 108 P CA -0.426 62.680 63.100 0.011 0.000 0.795 108 P CB 0.861 32.570 31.700 0.015 0.000 1.038 109 S N 0.082 115.793 115.700 0.017 0.000 2.383 109 S HA -0.220 4.250 4.470 0.000 0.000 0.229 109 S C 1.424 176.009 174.600 -0.026 0.000 1.030 109 S CA 1.303 59.506 58.200 0.005 0.000 1.002 109 S CB -0.977 62.238 63.200 0.026 0.000 0.829 109 S HN 0.701 nan 8.310 nan 0.000 0.467 110 E N 1.658 121.849 120.200 -0.016 0.000 2.472 110 E HA -0.042 4.308 4.350 0.000 0.000 0.200 110 E C 1.797 178.377 176.600 -0.034 0.000 1.046 110 E CA 0.746 57.124 56.400 -0.036 0.000 0.871 110 E CB -0.802 28.894 29.700 -0.006 0.000 0.806 110 E HN 0.492 nan 8.360 nan 0.000 0.533 111 V N 1.491 121.391 119.914 -0.023 0.000 2.453 111 V HA -0.236 3.884 4.120 0.000 0.000 0.252 111 V C 2.483 178.559 176.094 -0.030 0.000 1.068 111 V CA 1.557 63.844 62.300 -0.021 0.000 1.070 111 V CB -0.526 31.289 31.823 -0.014 0.000 0.664 111 V HN 0.237 nan 8.190 nan 0.000 0.461 112 V N -0.131 119.757 119.914 -0.043 0.000 2.688 112 V HA -0.222 3.898 4.120 0.000 0.000 0.256 112 V C 2.107 178.167 176.094 -0.057 0.000 1.084 112 V CA 1.799 64.068 62.300 -0.051 0.000 1.103 112 V CB -0.277 31.505 31.823 -0.069 0.000 0.688 112 V HN 0.554 nan 8.190 nan 0.000 0.480 113 L N -0.333 120.852 121.223 -0.063 0.000 2.265 113 L HA -0.166 4.174 4.340 0.000 0.000 0.215 113 L C 2.191 179.039 176.870 -0.036 0.000 1.117 113 L CA 1.549 56.355 54.840 -0.056 0.000 0.782 113 L CB -0.732 41.297 42.059 -0.051 0.000 0.914 113 L HN 0.340 nan 8.230 nan 0.000 0.441 114 D N 0.558 120.941 120.400 -0.028 0.000 2.117 114 D HA -0.141 4.499 4.640 0.000 0.000 0.197 114 D C 1.997 178.285 176.300 -0.019 0.000 0.987 114 D CA 1.446 55.434 54.000 -0.019 0.000 0.829 114 D CB 0.011 40.802 40.800 -0.015 0.000 0.961 114 D HN 0.547 nan 8.370 nan 0.000 0.460 115 I N -2.409 118.148 120.570 -0.021 0.000 3.968 115 I HA 0.175 4.345 4.170 0.000 0.000 0.328 115 I C 0.088 176.192 176.117 -0.021 0.000 1.290 115 I CA -0.206 61.084 61.300 -0.017 0.000 1.163 115 I CB -0.020 37.973 38.000 -0.012 0.000 1.024 115 I HN -0.235 nan 8.210 nan 0.000 0.413 116 L N 2.132 123.337 121.223 -0.030 0.000 2.418 116 L HA 0.163 4.503 4.340 0.000 0.000 0.274 116 L C 1.267 178.122 176.870 -0.024 0.000 1.135 116 L CA 0.229 55.050 54.840 -0.032 0.000 0.870 116 L CB 1.017 43.048 42.059 -0.048 0.000 1.154 116 L HN 0.266 nan 8.230 nan 0.000 0.462 117 Q N 1.092 120.880 119.800 -0.020 0.000 2.079 117 Q HA -0.072 4.268 4.340 0.000 0.000 0.200 117 Q C -0.253 175.739 176.000 -0.014 0.000 0.974 117 Q CA 0.918 56.712 55.803 -0.015 0.000 0.840 117 Q CB 0.246 28.977 28.738 -0.012 0.000 0.898 117 Q HN 0.628 nan 8.270 nan 0.000 0.430 118 D N -0.095 120.294 120.400 -0.017 0.000 2.175 118 D HA 0.378 5.018 4.640 0.000 0.000 0.248 118 D C -0.699 175.591 176.300 -0.017 0.000 1.047 118 D CA -0.158 53.834 54.000 -0.014 0.000 0.883 118 D CB 1.338 42.130 40.800 -0.012 0.000 1.180 118 D HN 0.125 nan 8.370 nan 0.000 0.438 119 A N 2.267 125.080 122.820 -0.011 0.000 2.406 119 A HA 0.088 4.408 4.320 0.000 0.000 0.243 119 A C 0.563 178.141 177.584 -0.009 0.000 1.082 119 A CA -0.429 51.602 52.037 -0.010 0.000 0.786 119 A CB 0.222 19.220 19.000 -0.003 0.000 1.029 119 A HN 0.406 nan 8.150 nan 0.000 0.495 120 Q N 0.524 120.318 119.800 -0.009 0.000 2.304 120 Q HA -0.021 4.319 4.340 0.000 0.000 0.301 120 Q C 0.468 176.481 176.000 0.021 0.000 1.063 120 Q CA 0.622 56.428 55.803 0.004 0.000 0.947 120 Q CB 0.430 29.180 28.738 0.020 0.000 1.201 120 Q HN 0.723 nan 8.270 nan 0.000 0.389 121 K N 0.534 120.951 120.400 0.028 0.000 2.486 121 K HA 0.092 4.412 4.320 0.000 0.000 0.194 121 K C 0.778 177.399 176.600 0.034 0.000 1.033 121 K CA 0.610 56.913 56.287 0.027 0.000 1.004 121 K CB 0.423 32.937 32.500 0.024 0.000 0.798 121 K HN 0.745 nan 8.250 nan 0.000 0.495 122 G N -0.228 108.602 108.800 0.051 0.000 2.430 122 G HA2 0.460 4.420 3.960 0.000 0.000 0.300 122 G HA3 0.460 4.420 3.960 0.000 0.000 0.300 122 G C -1.652 173.295 174.900 0.077 0.000 1.330 122 G CA -0.575 44.556 45.100 0.050 0.000 0.813 122 G HN 0.066 nan 8.290 nan 0.000 0.487 123 A N -0.760 122.097 122.820 0.061 0.000 2.520 123 A HA 0.562 4.882 4.320 0.000 0.000 0.235 123 A C -0.830 176.825 177.584 0.118 0.000 1.065 123 A CA 0.378 52.458 52.037 0.072 0.000 0.764 123 A CB 0.116 19.133 19.000 0.027 0.000 1.002 123 A HN 1.543 nan 8.150 nan 0.000 0.502 124 F N 1.029 120.979 119.950 0.000 0.000 2.518 124 F HA 0.543 5.071 4.527 0.000 0.000 0.323 124 F C -0.150 175.651 175.800 0.002 0.000 1.129 124 F CA 0.011 58.012 58.000 0.001 0.000 0.920 124 F CB 2.220 41.220 39.000 0.001 0.000 1.160 124 F HN 0.483 nan 8.300 nan 0.000 0.440 125 T N 5.842 120.002 114.554 -0.657 0.000 2.841 125 T HA 0.340 4.690 4.350 0.000 0.000 0.285 125 T C -0.423 173.925 174.700 -0.587 0.000 0.991 125 T CA -0.876 60.987 62.100 -0.395 0.000 0.966 125 T CB 1.436 70.162 68.868 -0.236 0.000 0.962 125 T HN 0.477 nan 8.240 nan 0.000 0.438 126 K N 1.742 122.023 120.400 -0.199 0.000 2.234 126 K HA 0.116 4.437 4.320 0.000 0.000 0.251 126 K C 1.360 177.906 176.600 -0.090 0.000 1.011 126 K CA -0.274 55.986 56.287 -0.046 0.000 0.889 126 K CB 0.693 33.249 32.500 0.094 0.000 1.011 126 K HN 0.648 nan 8.250 nan 0.000 0.505 127 E N 1.177 121.364 120.200 -0.021 0.000 2.114 127 E HA -0.253 4.097 4.350 0.000 0.000 0.199 127 E C 1.109 177.695 176.600 -0.024 0.000 1.008 127 E CA 1.883 58.270 56.400 -0.023 0.000 0.810 127 E CB -0.058 29.651 29.700 0.016 0.000 0.739 127 E HN 0.592 nan 8.360 nan 0.000 0.456 128 D N -1.173 119.222 120.400 -0.008 0.000 2.336 128 D HA 0.010 4.650 4.640 0.000 0.000 0.229 128 D C 1.188 177.478 176.300 -0.016 0.000 1.061 128 D CA 0.801 54.797 54.000 -0.007 0.000 0.875 128 D CB 0.352 41.155 40.800 0.005 0.000 0.904 128 D HN 0.267 nan 8.370 nan 0.000 0.525 129 G N 0.435 109.215 108.800 -0.033 0.000 2.175 129 G HA2 -0.303 3.657 3.960 0.000 0.000 0.244 129 G HA3 -0.303 3.657 3.960 0.000 0.000 0.244 129 G C -0.008 174.876 174.900 -0.027 0.000 0.982 129 G CA 0.082 45.160 45.100 -0.038 0.000 0.641 129 G HN 0.568 nan 8.290 nan 0.000 0.527 130 E N 1.472 121.666 120.200 -0.010 0.000 2.265 130 E HA 0.307 4.657 4.350 0.000 0.000 0.272 130 E C 0.325 176.933 176.600 0.013 0.000 1.067 130 E CA -0.262 56.143 56.400 0.009 0.000 0.900 130 E CB 0.179 29.896 29.700 0.028 0.000 1.017 130 E HN 0.384 nan 8.360 nan 0.000 0.431 131 K N 3.264 123.672 120.400 0.012 0.000 2.322 131 K HA 0.086 4.406 4.320 0.000 0.000 0.283 131 K C 0.499 177.137 176.600 0.062 0.000 1.042 131 K CA -0.511 55.789 56.287 0.021 0.000 0.958 131 K CB 1.523 34.030 32.500 0.012 0.000 0.984 131 K HN 0.348 nan 8.250 nan 0.000 0.473 132 V N 2.260 122.243 119.914 0.115 0.000 2.599 132 V HA -0.011 4.109 4.120 0.000 0.000 0.237 132 V C 0.397 176.554 176.094 0.106 0.000 1.081 132 V CA 0.331 62.715 62.300 0.140 0.000 1.107 132 V CB 0.724 32.702 31.823 0.259 0.000 0.808 132 V HN 0.668 nan 8.190 nan 0.000 0.486 133 V N -0.188 119.805 119.914 0.131 0.000 2.789 133 V HA 0.724 4.845 4.120 0.000 0.000 0.311 133 V C -1.031 175.107 176.094 0.075 0.000 1.073 133 V CA -0.963 61.389 62.300 0.087 0.000 0.921 133 V CB 1.808 33.679 31.823 0.080 0.000 1.009 133 V HN 0.482 nan 8.190 nan 0.000 0.426 134 D N 1.863 122.292 120.400 0.047 0.000 2.478 134 D HA 0.255 4.896 4.640 0.000 0.000 0.269 134 D C 0.869 177.189 176.300 0.034 0.000 1.232 134 D CA -0.211 53.809 54.000 0.034 0.000 1.059 134 D CB 0.939 41.753 40.800 0.022 0.000 1.104 134 D HN 0.625 nan 8.370 nan 0.000 0.566 135 E N -0.457 119.757 120.200 0.024 0.000 2.204 135 E HA -0.068 4.283 4.350 0.000 0.000 0.194 135 E C 1.813 178.425 176.600 0.021 0.000 0.989 135 E CA 1.529 57.943 56.400 0.022 0.000 0.824 135 E CB -0.648 29.061 29.700 0.015 0.000 0.756 135 E HN 0.519 nan 8.360 nan 0.000 0.477 136 A N -0.770 122.061 122.820 0.018 0.000 2.168 136 A HA 0.247 4.567 4.320 0.000 0.000 0.215 136 A C 1.863 179.457 177.584 0.017 0.000 1.152 136 A CA 1.223 53.269 52.037 0.015 0.000 0.716 136 A CB -0.528 18.479 19.000 0.012 0.000 0.794 136 A HN 0.484 nan 8.150 nan 0.000 0.465 137 G N -1.187 107.626 108.800 0.022 0.000 2.176 137 G HA2 -0.236 3.724 3.960 0.000 0.000 0.232 137 G HA3 -0.236 3.724 3.960 0.000 0.000 0.232 137 G C 0.223 175.135 174.900 0.021 0.000 0.986 137 G CA 0.345 45.459 45.100 0.023 0.000 0.643 137 G HN 0.678 nan 8.290 nan 0.000 0.522 138 K N 0.928 121.340 120.400 0.020 0.000 2.322 138 K HA 0.405 4.725 4.320 0.000 0.000 0.283 138 K C 0.523 177.137 176.600 0.023 0.000 1.042 138 K CA -0.795 55.503 56.287 0.018 0.000 0.958 138 K CB 0.307 32.816 32.500 0.015 0.000 0.984 138 K HN 0.010 nan 8.250 nan 0.000 0.473 139 R N 3.937 124.449 120.500 0.020 0.000 2.449 139 R HA 0.117 4.457 4.340 0.000 0.000 0.296 139 R C 0.109 176.423 176.300 0.023 0.000 1.047 139 R CA 0.119 56.233 56.100 0.024 0.000 1.018 139 R CB -0.104 30.206 30.300 0.017 0.000 0.962 139 R HN 0.589 nan 8.270 nan 0.000 0.428 140 L N 0.000 121.240 121.223 0.029 0.000 2.949 140 L HA 0.000 4.340 4.340 0.000 0.000 0.249 140 L CA 0.000 54.854 54.840 0.024 0.000 0.813 140 L CB 0.000 42.075 42.059 0.027 0.000 0.961 140 L HN 0.000 nan 8.230 nan 0.000 0.502