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 3ccl_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 0.000 174.821 174.900 -0.132 0.000 0.946 1 G CA 0.000 45.039 45.100 -0.101 0.000 0.502 2 I N -1.885 118.575 120.570 -0.183 0.000 3.110 2 I HA 0.850 5.020 4.170 0.000 0.000 0.314 2 I C -0.070 175.912 176.117 -0.225 0.000 1.020 2 I CA -0.677 60.471 61.300 -0.253 0.000 1.169 2 I CB 1.767 39.515 38.000 -0.420 0.000 1.437 2 I HN 0.361 nan 8.210 nan 0.000 0.595 3 S N 0.314 115.881 115.700 -0.222 0.000 2.549 3 S HA 0.454 4.924 4.470 0.000 0.000 0.280 3 S C -1.166 173.353 174.600 -0.135 0.000 1.109 3 S CA -0.457 57.651 58.200 -0.153 0.000 0.905 3 S CB 1.156 64.328 63.200 -0.047 0.000 1.081 3 S HN 0.454 nan 8.310 nan 0.000 0.477 4 Y N 2.265 122.564 120.300 -0.001 0.000 2.804 4 Y HA -0.070 4.480 4.550 0.000 0.000 0.338 4 Y C 1.955 177.876 175.900 0.036 0.000 1.252 4 Y CA 0.229 58.358 58.100 0.047 0.000 1.576 4 Y CB -0.022 38.471 38.460 0.055 0.000 1.223 4 Y HN 0.766 nan 8.280 nan 0.000 0.536 5 S N 0.759 116.568 115.700 0.181 0.000 2.603 5 S HA 0.203 4.673 4.470 0.000 0.000 0.220 5 S C 0.178 174.791 174.600 0.020 0.000 0.967 5 S CA -0.195 58.060 58.200 0.093 0.000 0.920 5 S CB -0.298 62.972 63.200 0.117 0.000 0.773 5 S HN 0.269 nan 8.310 nan 0.000 0.529 6 V N 1.257 121.189 119.914 0.030 0.000 2.789 6 V HA 0.373 4.493 4.120 0.000 0.000 0.311 6 V C -0.264 175.828 176.094 -0.003 0.000 1.073 6 V CA -1.108 61.152 62.300 -0.066 0.000 0.921 6 V CB 2.016 33.687 31.823 -0.253 0.000 1.009 6 V HN 0.289 nan 8.190 nan 0.000 0.426 7 E N 2.079 122.265 120.200 -0.024 0.000 2.392 7 E HA 0.516 4.866 4.350 0.000 0.000 0.264 7 E C -0.181 176.400 176.600 -0.032 0.000 1.024 7 E CA 0.022 56.410 56.400 -0.020 0.000 0.903 7 E CB 1.142 30.830 29.700 -0.020 0.000 0.963 7 E HN 0.853 nan 8.360 nan 0.000 0.432 8 A N 3.331 126.125 122.820 -0.045 0.000 2.402 8 A HA 0.206 4.526 4.320 0.000 0.000 0.291 8 A C -1.144 176.411 177.584 -0.047 0.000 1.051 8 A CA -0.809 51.193 52.037 -0.059 0.000 0.716 8 A CB 1.173 20.108 19.000 -0.108 0.000 1.223 8 A HN 0.687 nan 8.150 nan 0.000 0.425 9 D N 4.558 124.941 120.400 -0.029 0.000 2.338 9 D HA 0.293 4.933 4.640 0.000 0.000 0.255 9 D C -0.742 175.562 176.300 0.007 0.000 1.237 9 D CA -1.346 52.650 54.000 -0.007 0.000 0.883 9 D CB 1.101 41.904 40.800 0.004 0.000 1.087 9 D HN 0.267 nan 8.370 nan 0.000 0.485 10 P HA -0.193 nan 4.420 nan 0.000 0.217 10 P C 0.448 177.822 177.300 0.125 0.000 1.148 10 P CA 1.018 64.146 63.100 0.046 0.000 0.828 10 P CB 0.334 32.050 31.700 0.028 0.000 0.783 11 D N -0.304 120.161 120.400 0.109 0.000 2.219 11 D HA -0.056 4.584 4.640 0.000 0.000 0.205 11 D C 1.339 177.826 176.300 0.311 0.000 0.970 11 D CA 1.659 55.748 54.000 0.147 0.000 0.851 11 D CB -0.315 40.529 40.800 0.072 0.000 0.943 11 D HN 0.350 nan 8.370 nan 0.000 0.488 12 T N -2.941 111.756 114.554 0.237 0.000 3.487 12 T HA 0.344 4.694 4.350 0.000 0.000 0.287 12 T C 0.064 174.695 174.700 -0.114 0.000 1.004 12 T CA -0.545 61.668 62.100 0.188 0.000 0.977 12 T CB 0.540 69.467 68.868 0.098 0.000 1.180 12 T HN -0.267 nan 8.240 nan 0.000 0.490 13 T N 1.414 115.877 114.554 -0.152 0.000 2.923 13 T HA 0.744 5.094 4.350 0.000 0.000 0.311 13 T C -1.553 173.001 174.700 -0.244 0.000 1.183 13 T CA -0.443 61.507 62.100 -0.250 0.000 1.020 13 T CB 1.793 70.593 68.868 -0.114 0.000 1.165 13 T HN 0.589 nan 8.240 nan 0.000 0.482 14 A N 2.956 125.624 122.820 -0.253 0.000 2.386 14 A HA 0.881 5.201 4.320 0.000 0.000 0.311 14 A C -0.788 176.739 177.584 -0.094 0.000 1.068 14 A CA -0.736 51.219 52.037 -0.136 0.000 0.743 14 A CB 1.245 20.159 19.000 -0.143 0.000 1.258 14 A HN 0.712 nan 8.150 nan 0.000 0.429 15 K N 0.065 120.426 120.400 -0.066 0.000 2.350 15 K HA 0.878 5.198 4.320 0.000 0.000 0.241 15 K C -0.725 175.923 176.600 0.080 0.000 0.994 15 K CA -0.598 55.660 56.287 -0.050 0.000 0.839 15 K CB 2.624 34.941 32.500 -0.305 0.000 1.244 15 K HN 1.090 nan 8.250 nan 0.000 0.443 16 A N 1.465 124.407 122.820 0.204 0.000 2.605 16 A HA 0.717 5.037 4.320 0.000 0.000 0.294 16 A C -1.622 176.050 177.584 0.147 0.000 1.062 16 A CA -0.707 51.423 52.037 0.155 0.000 0.682 16 A CB 1.476 20.518 19.000 0.069 0.000 1.278 16 A HN 0.607 nan 8.150 nan 0.000 0.410 17 M N 0.966 120.593 119.600 0.044 0.000 2.569 17 M HA 0.542 5.022 4.480 0.000 0.000 0.279 17 M C -1.772 174.480 176.300 -0.080 0.000 1.253 17 M CA -0.422 54.843 55.300 -0.059 0.000 0.867 17 M CB 2.379 34.901 32.600 -0.131 0.000 1.727 17 M HN 0.615 nan 8.290 nan 0.000 0.467 18 L N 1.992 123.144 121.223 -0.118 0.000 2.365 18 L HA 0.646 4.986 4.340 0.000 0.000 0.273 18 L C -0.768 176.047 176.870 -0.093 0.000 1.000 18 L CA -1.041 53.732 54.840 -0.112 0.000 0.819 18 L CB 1.797 43.757 42.059 -0.164 0.000 1.284 18 L HN 0.570 nan 8.230 nan 0.000 0.418 19 R N 2.129 122.587 120.500 -0.070 0.000 2.534 19 R HA 0.275 4.615 4.340 0.000 0.000 0.301 19 R C -0.206 176.064 176.300 -0.050 0.000 0.961 19 R CA -0.740 55.322 56.100 -0.063 0.000 0.871 19 R CB 1.515 31.782 30.300 -0.055 0.000 1.170 19 R HN 0.629 nan 8.270 nan 0.000 0.446 20 E N 1.315 121.484 120.200 -0.051 0.000 2.257 20 E HA -0.256 4.094 4.350 0.000 0.000 0.224 20 E C -0.366 176.216 176.600 -0.030 0.000 1.286 20 E CA 0.727 57.101 56.400 -0.043 0.000 0.716 20 E CB -0.476 29.201 29.700 -0.039 0.000 1.159 20 E HN 0.186 nan 8.360 nan 0.000 0.367 21 R N 1.081 121.565 120.500 -0.027 0.000 2.449 21 R HA 0.077 4.417 4.340 0.000 0.000 0.296 21 R C 0.423 176.724 176.300 0.002 0.000 1.047 21 R CA 0.314 56.408 56.100 -0.010 0.000 1.018 21 R CB 0.358 30.652 30.300 -0.010 0.000 0.962 21 R HN 0.323 nan 8.270 nan 0.000 0.428 22 Q N 4.460 124.264 119.800 0.007 0.000 2.472 22 Q HA 0.263 4.603 4.340 0.000 0.000 0.227 22 Q C 0.055 176.070 176.000 0.026 0.000 1.156 22 Q CA 0.129 55.937 55.803 0.009 0.000 0.924 22 Q CB 0.435 29.177 28.738 0.008 0.000 1.354 22 Q HN 0.480 nan 8.270 nan 0.000 0.525 23 M N -1.770 117.851 119.600 0.034 0.000 2.773 23 M HA 0.426 4.906 4.480 0.000 0.000 0.270 23 M C -0.700 175.623 176.300 0.038 0.000 1.238 23 M CA -1.077 54.257 55.300 0.057 0.000 0.832 23 M CB 1.630 34.291 32.600 0.101 0.000 1.672 23 M HN 0.075 nan 8.290 nan 0.000 0.480 24 S N 0.683 116.384 115.700 0.001 0.000 2.515 24 S HA 0.124 4.594 4.470 0.000 0.000 0.285 24 S C 0.331 174.917 174.600 -0.024 0.000 1.265 24 S CA -0.313 57.801 58.200 -0.143 0.000 1.079 24 S CB -0.053 62.793 63.200 -0.589 0.000 0.877 24 S HN 0.641 nan 8.310 nan 0.000 0.493 25 F N 5.764 125.609 119.950 -0.176 0.000 2.206 25 F HA 0.091 4.618 4.527 0.000 0.000 0.298 25 F C 1.862 177.561 175.800 -0.169 0.000 1.090 25 F CA 1.481 59.405 58.000 -0.126 0.000 1.323 25 F CB -0.393 38.528 39.000 -0.132 0.000 1.028 25 F HN 0.678 nan 8.300 nan 0.000 0.492 26 K N -0.701 119.440 120.400 -0.432 0.000 2.152 26 K HA -0.195 4.125 4.320 0.000 0.000 0.206 26 K C 1.926 178.291 176.600 -0.392 0.000 1.048 26 K CA 1.898 57.812 56.287 -0.621 0.000 0.933 26 K CB -0.512 31.518 32.500 -0.783 0.000 0.721 26 K HN 0.516 nan 8.250 nan 0.000 0.447 27 H N -0.464 118.415 119.070 -0.319 0.000 2.395 27 H HA 0.016 4.572 4.556 0.000 0.000 0.299 27 H C 2.270 177.456 175.328 -0.235 0.000 1.070 27 H CA 0.703 56.575 56.048 -0.294 0.000 1.356 27 H CB 0.318 30.033 29.762 -0.078 0.000 1.401 27 H HN 0.089 nan 8.280 nan 0.000 0.524 28 S N 0.898 116.596 115.700 -0.003 0.000 2.368 28 S HA -0.150 4.320 4.470 0.000 0.000 0.225 28 S C 1.867 176.412 174.600 -0.092 0.000 1.030 28 S CA 1.173 59.422 58.200 0.082 0.000 0.999 28 S CB -0.082 63.291 63.200 0.289 0.000 0.844 28 S HN 0.375 nan 8.310 nan 0.000 0.459 29 K N 1.575 121.802 120.400 -0.288 0.000 2.044 29 K HA -0.100 4.220 4.320 0.000 0.000 0.210 29 K C 2.447 178.906 176.600 -0.234 0.000 1.049 29 K CA 1.401 57.508 56.287 -0.300 0.000 0.927 29 K CB -0.418 31.841 32.500 -0.402 0.000 0.713 29 K HN 0.351 nan 8.250 nan 0.000 0.443 30 A N 1.283 123.942 122.820 -0.268 0.000 1.902 30 A HA -0.150 4.170 4.320 0.000 0.000 0.217 30 A C 2.142 179.615 177.584 -0.184 0.000 1.181 30 A CA 1.374 53.268 52.037 -0.238 0.000 0.623 30 A CB -0.598 18.196 19.000 -0.344 0.000 0.818 30 A HN 0.197 nan 8.150 nan 0.000 0.443 31 I N -0.460 119.956 120.570 -0.257 0.000 2.202 31 I HA -0.228 3.942 4.170 0.000 0.000 0.242 31 I C 3.013 178.906 176.117 -0.373 0.000 1.091 31 I CA 0.928 62.009 61.300 -0.364 0.000 1.368 31 I CB -0.514 37.032 38.000 -0.756 0.000 1.058 31 I HN 0.353 nan 8.210 nan 0.000 0.410 32 A N 1.260 123.877 122.820 -0.337 0.000 1.851 32 A HA -0.293 4.027 4.320 0.000 0.000 0.216 32 A C 2.458 179.988 177.584 -0.091 0.000 1.195 32 A CA 2.215 54.200 52.037 -0.087 0.000 0.622 32 A CB -0.879 18.158 19.000 0.062 0.000 0.831 32 A HN 0.386 nan 8.150 nan 0.000 0.444 33 R N -0.483 119.948 120.500 -0.116 0.000 2.113 33 R HA -0.268 4.072 4.340 0.000 0.000 0.244 33 R C 2.068 178.296 176.300 -0.120 0.000 1.142 33 R CA 2.272 58.303 56.100 -0.114 0.000 0.953 33 R CB -0.316 29.897 30.300 -0.145 0.000 0.860 33 R HN 0.510 nan 8.270 nan 0.000 0.438 34 E N 0.784 120.902 120.200 -0.136 0.000 2.106 34 E HA -0.132 4.218 4.350 0.000 0.000 0.192 34 E C 1.873 178.335 176.600 -0.231 0.000 0.984 34 E CA 1.607 57.904 56.400 -0.172 0.000 0.806 34 E CB -0.182 29.440 29.700 -0.131 0.000 0.750 34 E HN 0.693 nan 8.360 nan 0.000 0.458 35 I N -2.021 118.449 120.570 -0.167 0.000 3.419 35 I HA 0.127 4.297 4.170 0.000 0.000 0.286 35 I C 0.962 177.035 176.117 -0.073 0.000 1.268 35 I CA -0.164 61.056 61.300 -0.133 0.000 1.414 35 I CB -0.175 37.806 38.000 -0.032 0.000 1.074 35 I HN -0.167 nan 8.210 nan 0.000 0.457 36 K N 2.300 122.666 120.400 -0.056 0.000 2.484 36 K HA 0.219 4.539 4.320 0.000 0.000 0.280 36 K C 1.133 177.712 176.600 -0.036 0.000 1.013 36 K CA 1.234 57.507 56.287 -0.024 0.000 1.029 36 K CB 0.235 32.728 32.500 -0.012 0.000 0.902 36 K HN 0.534 nan 8.250 nan 0.000 0.481 37 G N 3.133 111.922 108.800 -0.017 0.000 2.258 37 G HA2 -0.260 3.700 3.960 0.000 0.000 0.233 37 G HA3 -0.260 3.700 3.960 0.000 0.000 0.233 37 G C -0.093 174.789 174.900 -0.030 0.000 1.006 37 G CA 0.135 45.221 45.100 -0.023 0.000 0.620 37 G HN 0.605 nan 8.290 nan 0.000 0.511 38 K N 0.642 121.018 120.400 -0.040 0.000 2.120 38 K HA 0.507 4.827 4.320 0.000 0.000 0.245 38 K C 0.214 176.807 176.600 -0.013 0.000 1.024 38 K CA 0.068 56.332 56.287 -0.038 0.000 0.906 38 K CB 0.481 32.944 32.500 -0.061 0.000 1.051 38 K HN 0.074 nan 8.250 nan 0.000 0.491 39 T N 0.758 115.309 114.554 -0.005 0.000 2.889 39 T HA 0.165 4.515 4.350 0.000 0.000 0.291 39 T C 1.307 176.019 174.700 0.020 0.000 0.995 39 T CA -0.048 62.056 62.100 0.006 0.000 1.092 39 T CB 1.377 70.250 68.868 0.009 0.000 0.954 39 T HN 0.649 nan 8.240 nan 0.000 0.506 40 A N 3.625 126.458 122.820 0.023 0.000 1.915 40 A HA -0.103 4.217 4.320 0.000 0.000 0.220 40 A C 2.424 180.037 177.584 0.049 0.000 1.198 40 A CA 2.502 54.562 52.037 0.038 0.000 0.647 40 A CB -1.410 17.609 19.000 0.032 0.000 0.825 40 A HN 0.943 nan 8.150 nan 0.000 0.456 41 G N -0.848 107.977 108.800 0.042 0.000 2.418 41 G HA2 -0.194 3.766 3.960 0.000 0.000 0.217 41 G HA3 -0.194 3.766 3.960 0.000 0.000 0.217 41 G C 1.416 176.348 174.900 0.055 0.000 1.158 41 G CA 0.992 46.120 45.100 0.047 0.000 0.771 41 G HN 0.699 nan 8.290 nan 0.000 0.545 42 E N 0.655 120.884 120.200 0.047 0.000 2.077 42 E HA -0.056 4.294 4.350 0.000 0.000 0.193 42 E C 2.947 179.601 176.600 0.089 0.000 0.989 42 E CA 0.772 57.204 56.400 0.053 0.000 0.800 42 E CB -0.221 29.492 29.700 0.022 0.000 0.746 42 E HN 0.404 nan 8.360 nan 0.000 0.452 43 A N 1.155 124.023 122.820 0.080 0.000 1.908 43 A HA -0.167 4.153 4.320 0.000 0.000 0.218 43 A C 2.543 180.227 177.584 0.167 0.000 1.181 43 A CA 1.385 53.497 52.037 0.125 0.000 0.627 43 A CB -0.733 18.326 19.000 0.098 0.000 0.818 43 A HN 0.119 nan 8.150 nan 0.000 0.445 44 V N 0.600 120.585 119.914 0.117 0.000 2.295 44 V HA -0.238 3.882 4.120 0.000 0.000 0.246 44 V C 2.167 178.316 176.094 0.092 0.000 1.049 44 V CA 2.222 64.582 62.300 0.099 0.000 1.024 44 V CB -0.861 31.006 31.823 0.075 0.000 0.648 44 V HN 0.489 nan 8.190 nan 0.000 0.447 45 D N -1.030 119.427 120.400 0.095 0.000 2.149 45 D HA -0.205 4.435 4.640 0.000 0.000 0.198 45 D C 1.907 178.271 176.300 0.107 0.000 0.990 45 D CA 1.609 55.660 54.000 0.085 0.000 0.839 45 D CB -0.228 40.621 40.800 0.081 0.000 0.948 45 D HN 0.597 nan 8.370 nan 0.000 0.460 46 Y N 1.506 121.816 120.300 0.018 0.000 2.109 46 Y HA -0.118 4.432 4.550 0.000 0.000 0.285 46 Y C 2.258 178.167 175.900 0.016 0.000 1.131 46 Y CA 1.271 59.379 58.100 0.013 0.000 1.121 46 Y CB -0.585 37.876 38.460 0.001 0.000 0.987 46 Y HN -0.126 nan 8.280 nan 0.000 0.495 47 L N 0.173 121.355 121.223 -0.068 0.000 2.079 47 L HA -0.239 4.101 4.340 0.000 0.000 0.210 47 L C 2.320 179.118 176.870 -0.120 0.000 1.081 47 L CA 1.883 56.632 54.840 -0.152 0.000 0.752 47 L CB -0.638 41.436 42.059 0.024 0.000 0.896 47 L HN 0.332 nan 8.230 nan 0.000 0.433 48 E N 0.091 120.261 120.200 -0.050 0.000 2.150 48 E HA -0.178 4.172 4.350 0.000 0.000 0.193 48 E C 2.272 178.837 176.600 -0.059 0.000 0.985 48 E CA 1.024 57.405 56.400 -0.032 0.000 0.814 48 E CB -0.105 29.595 29.700 -0.000 0.000 0.752 48 E HN 0.509 nan 8.360 nan 0.000 0.466 49 A N 0.713 123.479 122.820 -0.090 0.000 2.014 49 A HA -0.072 4.248 4.320 0.000 0.000 0.218 49 A C 2.385 179.905 177.584 -0.106 0.000 1.163 49 A CA 0.667 52.653 52.037 -0.085 0.000 0.652 49 A CB -0.201 18.762 19.000 -0.062 0.000 0.808 49 A HN 0.087 nan 8.150 nan 0.000 0.449 50 V N 0.260 120.056 119.914 -0.197 0.000 2.323 50 V HA -0.221 3.899 4.120 0.000 0.000 0.244 50 V C 2.355 178.436 176.094 -0.022 0.000 1.041 50 V CA 1.827 64.055 62.300 -0.119 0.000 1.025 50 V CB -0.687 30.971 31.823 -0.275 0.000 0.656 50 V HN 0.570 nan 8.190 nan 0.000 0.451 51 I N 0.134 120.671 120.570 -0.056 0.000 2.335 51 I HA -0.228 3.942 4.170 0.000 0.000 0.251 51 I C 2.474 178.561 176.117 -0.051 0.000 1.129 51 I CA 1.477 62.758 61.300 -0.032 0.000 1.402 51 I CB -0.241 37.746 38.000 -0.022 0.000 1.069 51 I HN 0.314 nan 8.210 nan 0.000 0.424 52 E N 0.710 120.872 120.200 -0.064 0.000 2.371 52 E HA 0.014 4.364 4.350 0.000 0.000 0.194 52 E C 1.465 177.979 176.600 -0.144 0.000 1.012 52 E CA 0.758 57.110 56.400 -0.081 0.000 0.860 52 E CB 0.017 29.682 29.700 -0.059 0.000 0.811 52 E HN 0.427 nan 8.360 nan 0.000 0.502 53 G N 0.555 109.246 108.800 -0.183 0.000 2.141 53 G HA2 -0.254 3.706 3.960 0.000 0.000 0.242 53 G HA3 -0.254 3.706 3.960 0.000 0.000 0.242 53 G C 0.539 175.250 174.900 -0.315 0.000 0.982 53 G CA 0.512 45.324 45.100 -0.480 0.000 0.662 53 G HN 0.325 nan 8.290 nan 0.000 0.527 54 D N -0.537 119.817 120.400 -0.077 0.000 2.354 54 D HA 0.195 4.835 4.640 0.000 0.000 0.209 54 D C 1.007 177.366 176.300 0.099 0.000 1.015 54 D CA 0.846 54.847 54.000 0.001 0.000 0.867 54 D CB 0.519 41.312 40.800 -0.012 0.000 0.933 54 D HN 0.489 nan 8.370 nan 0.000 0.520 55 Q N 0.821 120.706 119.800 0.142 0.000 2.275 55 Q HA 0.296 4.636 4.340 0.000 0.000 0.266 55 Q C -2.760 173.285 176.000 0.075 0.000 1.002 55 Q CA -1.908 53.957 55.803 0.103 0.000 0.761 55 Q CB 3.112 31.834 28.738 -0.027 0.000 1.255 55 Q HN -0.110 nan 8.270 nan 0.000 0.446 56 P HA 0.140 nan 4.420 nan 0.000 0.284 56 P C -0.749 176.452 177.300 -0.165 0.000 1.253 56 P CA -0.328 62.520 63.100 -0.420 0.000 0.800 56 P CB 1.360 32.781 31.700 -0.466 0.000 0.961 57 V N 6.154 125.947 119.914 -0.201 0.000 2.406 57 V HA 0.188 4.308 4.120 0.000 0.000 0.272 57 V C -1.989 174.170 176.094 0.108 0.000 1.043 57 V CA -1.854 60.487 62.300 0.068 0.000 0.915 57 V CB 0.783 32.695 31.823 0.149 0.000 0.988 57 V HN 0.521 nan 8.190 nan 0.000 0.466 58 P HA 0.120 nan 4.420 nan 0.000 0.267 58 P C -0.653 176.867 177.300 0.367 0.000 1.209 58 P CA 0.348 63.568 63.100 0.200 0.000 0.763 58 P CB 0.078 31.831 31.700 0.089 0.000 0.816 59 F N 3.507 123.491 119.950 0.058 0.000 2.291 59 F HA 0.244 4.771 4.527 0.000 0.000 0.368 59 F C 1.441 177.271 175.800 0.050 0.000 1.085 59 F CA -0.484 57.541 58.000 0.041 0.000 1.165 59 F CB 0.907 39.968 39.000 0.101 0.000 1.429 59 F HN 0.247 nan 8.300 nan 0.000 0.503 60 K N 1.429 121.725 120.400 -0.173 0.000 2.284 60 K HA -0.044 4.276 4.320 0.000 0.000 0.198 60 K C 1.543 177.953 176.600 -0.317 0.000 1.048 60 K CA 0.470 56.394 56.287 -0.605 0.000 0.987 60 K CB 0.381 32.254 32.500 -1.045 0.000 0.800 60 K HN 0.571 nan 8.250 nan 0.000 0.486 61 Q N -0.195 119.430 119.800 -0.292 0.000 2.481 61 Q HA 0.024 4.364 4.340 0.000 0.000 0.219 61 Q C 0.150 175.907 176.000 -0.405 0.000 0.920 61 Q CA 0.193 55.764 55.803 -0.387 0.000 0.915 61 Q CB 0.757 29.146 28.738 -0.580 0.000 1.057 61 Q HN 0.286 nan 8.270 nan 0.000 0.581 62 H N 1.922 120.949 119.070 -0.071 0.000 2.652 62 H HA 0.152 4.708 4.556 0.000 0.000 0.233 62 H C -0.429 174.975 175.328 0.128 0.000 1.762 62 H CA -0.010 56.023 56.048 -0.026 0.000 1.285 62 H CB -0.021 29.656 29.762 -0.141 0.000 1.668 62 H HN 0.425 nan 8.280 nan 0.000 0.550 63 N N -0.517 118.325 118.700 0.237 0.000 2.170 63 N HA -0.075 4.665 4.740 0.000 0.000 0.222 63 N C -0.082 175.560 175.510 0.221 0.000 1.218 63 N CA -0.368 52.869 53.050 0.312 0.000 0.889 63 N CB 0.042 38.754 38.487 0.375 0.000 1.083 63 N HN 0.081 nan 8.380 nan 0.000 0.520 64 S N -0.218 115.585 115.700 0.172 0.000 2.546 64 S HA 0.417 4.887 4.470 0.000 0.000 0.290 64 S C 1.438 176.103 174.600 0.110 0.000 1.262 64 S CA 0.226 58.500 58.200 0.123 0.000 1.083 64 S CB 0.087 63.346 63.200 0.098 0.000 0.859 64 S HN 0.769 nan 8.310 nan 0.000 0.495 65 G N 1.685 110.534 108.800 0.081 0.000 2.179 65 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 65 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 65 G C 0.088 175.020 174.900 0.052 0.000 0.977 65 G CA -0.066 45.067 45.100 0.054 0.000 0.641 65 G HN 1.143 nan 8.290 nan 0.000 0.533 66 V N 1.574 121.540 119.914 0.087 0.000 2.555 66 V HA 0.554 4.674 4.120 0.000 0.000 0.286 66 V C 1.464 177.580 176.094 0.037 0.000 1.044 66 V CA 0.174 62.514 62.300 0.067 0.000 1.026 66 V CB 1.163 33.051 31.823 0.109 0.000 0.981 66 V HN 0.727 nan 8.190 nan 0.000 0.480 67 G N 2.965 111.761 108.800 -0.008 0.000 2.442 67 G HA2 0.242 4.202 3.960 0.000 0.000 0.249 67 G HA3 0.242 4.202 3.960 0.000 0.000 0.249 67 G C -0.230 174.699 174.900 0.048 0.000 1.263 67 G CA -0.389 44.691 45.100 -0.035 0.000 0.846 67 G HN 0.856 nan 8.290 nan 0.000 0.555 68 H N 1.304 120.325 119.070 -0.081 0.000 2.848 68 H HA 0.126 4.682 4.556 0.000 0.000 0.341 68 H C 0.001 175.282 175.328 -0.077 0.000 1.060 68 H CA -0.116 55.871 56.048 -0.101 0.000 1.444 68 H CB 0.932 30.627 29.762 -0.112 0.000 1.446 68 H HN 0.096 nan 8.280 nan 0.000 0.583 69 K N 2.058 122.473 120.400 0.025 0.000 2.274 69 K HA 0.076 4.396 4.320 0.000 0.000 0.262 69 K C 0.938 177.537 176.600 -0.003 0.000 0.961 69 K CA -0.352 55.934 56.287 -0.000 0.000 0.833 69 K CB 1.972 34.431 32.500 -0.069 0.000 1.102 69 K HN 0.719 nan 8.250 nan 0.000 0.436 70 S N 2.600 118.310 115.700 0.017 0.000 2.383 70 S HA -0.174 4.296 4.470 0.000 0.000 0.229 70 S C 1.335 175.941 174.600 0.010 0.000 1.030 70 S CA 1.081 59.287 58.200 0.009 0.000 1.002 70 S CB -0.084 63.126 63.200 0.017 0.000 0.829 70 S HN 0.574 nan 8.310 nan 0.000 0.467 71 K N 0.865 121.280 120.400 0.025 0.000 2.442 71 K HA 0.137 4.457 4.320 0.000 0.000 0.198 71 K C -0.059 176.559 176.600 0.031 0.000 1.042 71 K CA 0.212 56.520 56.287 0.034 0.000 0.958 71 K CB -0.264 32.270 32.500 0.057 0.000 0.766 71 K HN 0.274 nan 8.250 nan 0.000 0.474 72 V N 2.205 122.130 119.914 0.018 0.000 2.555 72 V HA -0.014 4.106 4.120 0.000 0.000 0.286 72 V C -0.125 175.991 176.094 0.036 0.000 1.044 72 V CA -0.275 62.048 62.300 0.038 0.000 1.026 72 V CB 1.101 32.953 31.823 0.048 0.000 0.981 72 V HN 0.119 nan 8.190 nan 0.000 0.480 73 D N 2.720 123.153 120.400 0.054 0.000 2.256 73 D HA 0.572 5.212 4.640 0.000 0.000 0.246 73 D C 0.888 177.234 176.300 0.076 0.000 1.042 73 D CA 0.704 54.730 54.000 0.044 0.000 0.841 73 D CB 1.528 42.345 40.800 0.028 0.000 1.223 73 D HN 0.782 nan 8.370 nan 0.000 0.470 74 G N 2.919 111.757 108.800 0.064 0.000 2.189 74 G HA2 -0.266 3.694 3.960 0.000 0.000 0.267 74 G HA3 -0.266 3.694 3.960 0.000 0.000 0.267 74 G C -0.069 174.958 174.900 0.212 0.000 0.975 74 G CA 0.501 45.659 45.100 0.097 0.000 0.644 74 G HN 0.487 nan 8.290 nan 0.000 0.537 75 W N -0.115 121.142 121.300 -0.072 0.000 3.042 75 W HA 0.429 5.089 4.660 0.000 0.000 0.342 75 W C 0.054 176.486 176.519 -0.144 0.000 1.240 75 W CA 0.260 57.549 57.345 -0.094 0.000 1.166 75 W CB 1.114 30.532 29.460 -0.069 0.000 1.469 75 W HN 0.089 nan 8.180 nan 0.000 0.579 76 D N 1.327 121.080 120.400 -1.079 0.000 2.566 76 D HA 0.203 4.843 4.640 0.000 0.000 0.253 76 D C 0.577 176.538 176.300 -0.565 0.000 0.992 76 D CA 0.391 53.835 54.000 -0.927 0.000 0.940 76 D CB -0.649 39.258 40.800 -1.489 0.000 1.095 76 D HN 0.270 nan 8.370 nan 0.000 0.480 77 A N -0.278 122.279 122.820 -0.438 0.000 2.327 77 A HA 0.697 5.017 4.320 0.000 0.000 0.283 77 A C 0.419 178.084 177.584 0.134 0.000 1.127 77 A CA 0.205 52.255 52.037 0.022 0.000 0.810 77 A CB 0.795 19.899 19.000 0.173 0.000 1.066 77 A HN 0.504 nan 8.150 nan 0.000 0.492 78 G N 0.756 109.492 108.800 -0.106 0.000 2.601 78 G HA2 0.601 4.561 3.960 0.000 0.000 0.291 78 G HA3 0.601 4.561 3.960 0.000 0.000 0.291 78 G C -1.032 173.413 174.900 -0.759 0.000 1.456 78 G CA -0.740 44.142 45.100 -0.363 0.000 0.804 78 G HN 0.808 nan 8.290 nan 0.000 0.499 79 R N -1.512 118.280 120.500 -1.181 0.000 2.962 79 R HA 0.499 4.840 4.340 0.000 0.000 0.256 79 R C -1.370 174.362 176.300 -0.946 0.000 1.199 79 R CA -0.892 54.571 56.100 -1.061 0.000 1.012 79 R CB 1.566 31.236 30.300 -1.049 0.000 1.289 79 R HN 0.498 nan 8.270 nan 0.000 0.462 80 Y N 0.930 121.073 120.300 -0.262 0.000 2.562 80 Y HA 0.259 4.809 4.550 0.000 0.000 0.363 80 Y C -1.958 173.857 175.900 -0.141 0.000 0.991 80 Y CA -1.983 56.016 58.100 -0.167 0.000 1.121 80 Y CB 0.657 39.037 38.460 -0.133 0.000 1.159 80 Y HN 0.174 nan 8.280 nan 0.000 0.651 81 P HA 0.005 nan 4.420 nan 0.000 0.264 81 P C 0.114 177.413 177.300 -0.002 0.000 1.537 81 P CA 0.203 63.238 63.100 -0.109 0.000 1.189 81 P CB 0.713 32.234 31.700 -0.299 0.000 1.687 82 E N 2.433 122.652 120.200 0.032 0.000 2.274 82 E HA -0.170 4.180 4.350 0.000 0.000 0.194 82 E C 1.760 178.399 176.600 0.065 0.000 0.996 82 E CA 0.871 57.295 56.400 0.039 0.000 0.840 82 E CB -0.217 29.500 29.700 0.028 0.000 0.772 82 E HN 0.318 nan 8.360 nan 0.000 0.491 83 K N 0.763 121.218 120.400 0.092 0.000 1.991 83 K HA 0.016 4.336 4.320 0.000 0.000 0.207 83 K C 2.215 178.899 176.600 0.140 0.000 1.045 83 K CA 1.165 57.517 56.287 0.109 0.000 0.937 83 K CB -0.351 32.221 32.500 0.121 0.000 0.720 83 K HN 0.189 nan 8.250 nan 0.000 0.438 84 A N 0.629 123.559 122.820 0.182 0.000 1.972 84 A HA -0.126 4.194 4.320 0.000 0.000 0.219 84 A C 2.115 179.874 177.584 0.291 0.000 1.169 84 A CA 1.989 54.178 52.037 0.253 0.000 0.635 84 A CB -0.524 18.639 19.000 0.272 0.000 0.810 84 A HN 0.373 nan 8.150 nan 0.000 0.446 85 S N -0.241 115.549 115.700 0.150 0.000 2.355 85 S HA -0.133 4.337 4.470 0.000 0.000 0.222 85 S C 1.920 176.619 174.600 0.164 0.000 1.031 85 S CA 1.526 59.792 58.200 0.110 0.000 0.993 85 S CB -0.221 62.987 63.200 0.014 0.000 0.859 85 S HN 0.647 nan 8.310 nan 0.000 0.453 86 K N 1.400 121.874 120.400 0.123 0.000 2.103 86 K HA -0.025 4.295 4.320 0.000 0.000 0.207 86 K C 2.272 178.944 176.600 0.121 0.000 1.048 86 K CA 1.188 57.536 56.287 0.102 0.000 0.930 86 K CB -0.281 32.263 32.500 0.073 0.000 0.716 86 K HN 0.342 nan 8.250 nan 0.000 0.444 87 A N 0.348 123.260 122.820 0.154 0.000 2.014 87 A HA -0.085 4.235 4.320 0.000 0.000 0.218 87 A C 1.761 179.390 177.584 0.076 0.000 1.163 87 A CA 1.017 53.116 52.037 0.103 0.000 0.652 87 A CB -0.435 18.623 19.000 0.096 0.000 0.808 87 A HN 0.175 nan 8.150 nan 0.000 0.449 88 F N -0.246 119.727 119.950 0.038 0.000 2.367 88 F HA 0.084 4.611 4.527 0.000 0.000 0.298 88 F C 1.959 177.782 175.800 0.038 0.000 1.094 88 F CA 0.703 58.727 58.000 0.039 0.000 1.409 88 F CB -0.136 38.892 39.000 0.048 0.000 1.064 88 F HN 0.092 nan 8.300 nan 0.000 0.528 89 L N -0.561 120.785 121.223 0.204 0.000 2.141 89 L HA -0.194 4.146 4.340 0.000 0.000 0.209 89 L C 1.842 178.759 176.870 0.077 0.000 1.094 89 L CA 1.035 55.950 54.840 0.125 0.000 0.763 89 L CB -0.519 41.597 42.059 0.096 0.000 0.908 89 L HN 0.026 nan 8.230 nan 0.000 0.437 90 D N -0.039 120.394 120.400 0.056 0.000 2.117 90 D HA -0.169 4.471 4.640 0.000 0.000 0.198 90 D C 2.012 178.315 176.300 0.006 0.000 0.982 90 D CA 0.918 54.932 54.000 0.023 0.000 0.828 90 D CB -0.067 40.738 40.800 0.008 0.000 0.967 90 D HN 0.088 nan 8.370 nan 0.000 0.464 91 L N 0.421 121.630 121.223 -0.022 0.000 2.046 91 L HA -0.088 4.252 4.340 0.000 0.000 0.208 91 L C 2.068 178.943 176.870 0.009 0.000 1.077 91 L CA 1.400 56.212 54.840 -0.047 0.000 0.747 91 L CB -0.424 41.541 42.059 -0.156 0.000 0.896 91 L HN 0.032 nan 8.230 nan 0.000 0.432 92 L N -0.694 120.557 121.223 0.047 0.000 2.093 92 L HA -0.181 4.159 4.340 0.000 0.000 0.208 92 L C 2.550 179.449 176.870 0.049 0.000 1.085 92 L CA 1.541 56.419 54.840 0.063 0.000 0.755 92 L CB -0.645 41.471 42.059 0.095 0.000 0.904 92 L HN 0.437 nan 8.230 nan 0.000 0.435 93 E N 0.579 120.806 120.200 0.044 0.000 2.153 93 E HA -0.266 4.084 4.350 0.000 0.000 0.194 93 E C 1.825 178.443 176.600 0.031 0.000 0.988 93 E CA 1.523 57.946 56.400 0.038 0.000 0.811 93 E CB 0.084 29.804 29.700 0.033 0.000 0.746 93 E HN 0.460 nan 8.360 nan 0.000 0.466 94 N N 0.102 118.817 118.700 0.026 0.000 2.132 94 N HA -0.082 4.658 4.740 0.000 0.000 0.187 94 N C 1.794 177.325 175.510 0.034 0.000 1.038 94 N CA 1.777 54.841 53.050 0.023 0.000 0.846 94 N CB -0.265 38.231 38.487 0.015 0.000 1.012 94 N HN 0.191 nan 8.380 nan 0.000 0.429 95 A N 0.224 123.065 122.820 0.035 0.000 1.892 95 A HA -0.137 4.183 4.320 0.000 0.000 0.218 95 A C 2.348 179.956 177.584 0.039 0.000 1.188 95 A CA 1.897 53.956 52.037 0.037 0.000 0.631 95 A CB -1.118 17.901 19.000 0.032 0.000 0.822 95 A HN 0.226 nan 8.150 nan 0.000 0.447 96 V N -0.268 119.671 119.914 0.042 0.000 2.515 96 V HA -0.141 3.979 4.120 0.000 0.000 0.250 96 V C 2.741 178.876 176.094 0.068 0.000 1.058 96 V CA 1.793 64.123 62.300 0.050 0.000 1.064 96 V CB -1.306 30.546 31.823 0.048 0.000 0.675 96 V HN 0.639 nan 8.190 nan 0.000 0.461 97 G N 0.026 108.862 108.800 0.060 0.000 2.402 97 G HA2 -0.244 3.716 3.960 0.000 0.000 0.216 97 G HA3 -0.244 3.716 3.960 0.000 0.000 0.216 97 G C 1.373 176.331 174.900 0.097 0.000 1.162 97 G CA 0.972 46.111 45.100 0.065 0.000 0.777 97 G HN 0.606 nan 8.290 nan 0.000 0.539 98 N N 0.918 119.672 118.700 0.090 0.000 2.120 98 N HA -0.069 4.671 4.740 0.000 0.000 0.188 98 N C 2.580 178.203 175.510 0.188 0.000 1.024 98 N CA 0.747 53.873 53.050 0.126 0.000 0.852 98 N CB -0.139 38.402 38.487 0.089 0.000 1.003 98 N HN 0.356 nan 8.380 nan 0.000 0.424 99 A N 1.702 124.619 122.820 0.161 0.000 1.877 99 A HA -0.180 4.140 4.320 0.000 0.000 0.216 99 A C 1.730 179.500 177.584 0.309 0.000 1.186 99 A CA 1.575 53.756 52.037 0.240 0.000 0.620 99 A CB -0.335 18.724 19.000 0.099 0.000 0.822 99 A HN 0.137 nan 8.150 nan 0.000 0.443 100 D N -1.344 119.177 120.400 0.200 0.000 2.117 100 D HA -0.151 4.489 4.640 0.000 0.000 0.197 100 D C 1.729 178.117 176.300 0.147 0.000 0.987 100 D CA 1.760 55.855 54.000 0.159 0.000 0.829 100 D CB -0.590 40.282 40.800 0.120 0.000 0.961 100 D HN 0.700 nan 8.370 nan 0.000 0.460 101 H N 0.851 119.962 119.070 0.068 0.000 2.489 101 H HA -0.001 4.555 4.556 0.000 0.000 0.293 101 H C 1.436 176.780 175.328 0.026 0.000 1.066 101 H CA 1.346 57.419 56.048 0.041 0.000 1.305 101 H CB 0.092 29.878 29.762 0.041 0.000 1.386 101 H HN 0.130 nan 8.280 nan 0.000 0.551 102 Q N -0.979 118.845 119.800 0.040 0.000 2.403 102 Q HA 0.156 4.496 4.340 0.000 0.000 0.203 102 Q C 0.970 176.811 176.000 -0.265 0.000 0.932 102 Q CA 0.357 56.112 55.803 -0.080 0.000 0.945 102 Q CB 0.831 29.653 28.738 0.139 0.000 1.045 102 Q HN 0.698 nan 8.270 nan 0.000 0.511 103 G N 0.288 108.989 108.800 -0.165 0.000 2.141 103 G HA2 -0.262 3.698 3.960 0.000 0.000 0.231 103 G HA3 -0.262 3.698 3.960 0.000 0.000 0.231 103 G C -0.090 174.692 174.900 -0.196 0.000 0.984 103 G CA -0.297 44.681 45.100 -0.203 0.000 0.660 103 G HN 0.267 nan 8.290 nan 0.000 0.525 104 F N 0.119 120.068 119.950 -0.001 0.000 2.364 104 F HA 0.570 5.097 4.527 0.000 0.000 0.316 104 F C 0.798 176.605 175.800 0.012 0.000 1.133 104 F CA -0.358 57.645 58.000 0.005 0.000 1.051 104 F CB 0.759 39.765 39.000 0.009 0.000 1.342 104 F HN -0.043 nan 8.300 nan 0.000 0.507 105 D N 0.359 120.916 120.400 0.262 0.000 2.518 105 D HA 0.209 4.849 4.640 0.000 0.000 0.230 105 D C 1.112 177.477 176.300 0.108 0.000 1.138 105 D CA -0.090 53.992 54.000 0.137 0.000 0.964 105 D CB 0.602 41.462 40.800 0.099 0.000 1.011 105 D HN 0.582 nan 8.370 nan 0.000 0.517 106 G N 2.590 111.455 108.800 0.108 0.000 2.599 106 G HA2 -0.354 3.606 3.960 0.000 0.000 0.219 106 G HA3 -0.354 3.606 3.960 0.000 0.000 0.219 106 G C 1.265 176.188 174.900 0.038 0.000 1.193 106 G CA 0.845 45.984 45.100 0.065 0.000 0.778 106 G HN 0.536 nan 8.290 nan 0.000 0.589 107 E N 0.526 120.753 120.200 0.044 0.000 2.058 107 E HA -0.084 4.266 4.350 0.000 0.000 0.194 107 E C 2.772 179.389 176.600 0.028 0.000 0.997 107 E CA 0.920 57.342 56.400 0.037 0.000 0.801 107 E CB -0.237 29.486 29.700 0.039 0.000 0.746 107 E HN 0.446 nan 8.360 nan 0.000 0.450 108 A N 0.565 123.403 122.820 0.030 0.000 2.235 108 A HA 0.029 4.349 4.320 0.000 0.000 0.208 108 A C 1.091 178.681 177.584 0.009 0.000 1.172 108 A CA 0.086 52.136 52.037 0.022 0.000 0.786 108 A CB -0.304 18.713 19.000 0.029 0.000 0.804 108 A HN 0.140 nan 8.150 nan 0.000 0.479 109 M N 0.722 120.320 119.600 -0.004 0.000 2.243 109 M HA 0.128 4.608 4.480 0.000 0.000 0.341 109 M C -0.218 176.065 176.300 -0.027 0.000 1.130 109 M CA 0.352 55.630 55.300 -0.037 0.000 1.162 109 M CB 0.863 33.410 32.600 -0.089 0.000 1.497 109 M HN 0.179 nan 8.290 nan 0.000 0.456 110 T N 4.321 118.855 114.554 -0.034 0.000 2.856 110 T HA 0.378 4.728 4.350 0.000 0.000 0.292 110 T C 0.246 174.937 174.700 -0.015 0.000 0.980 110 T CA -0.472 61.617 62.100 -0.019 0.000 1.091 110 T CB 0.310 69.168 68.868 -0.017 0.000 0.936 110 T HN 0.462 nan 8.240 nan 0.000 0.503 111 I N 3.884 124.455 120.570 0.001 0.000 2.357 111 I HA 0.064 4.234 4.170 0.000 0.000 0.300 111 I C 1.763 177.898 176.117 0.030 0.000 1.159 111 I CA 0.024 61.334 61.300 0.017 0.000 1.339 111 I CB 0.205 38.219 38.000 0.025 0.000 1.458 111 I HN 0.700 nan 8.210 nan 0.000 0.577 112 K N 5.381 125.804 120.400 0.038 0.000 2.057 112 K HA -0.081 4.239 4.320 0.000 0.000 0.206 112 K C 0.603 177.292 176.600 0.148 0.000 1.050 112 K CA 1.196 57.520 56.287 0.062 0.000 0.935 112 K CB 0.300 32.825 32.500 0.041 0.000 0.715 112 K HN 0.601 nan 8.250 nan 0.000 0.439 113 H N -1.166 117.923 119.070 0.032 0.000 2.954 113 H HA 0.341 4.897 4.556 0.000 0.000 0.361 113 H C -2.177 173.202 175.328 0.086 0.000 1.122 113 H CA -0.794 55.288 56.048 0.057 0.000 1.217 113 H CB 2.185 31.991 29.762 0.072 0.000 1.776 113 H HN -0.060 nan 8.280 nan 0.000 0.533 114 V N 4.075 123.761 119.914 -0.378 0.000 2.697 114 V HA 0.692 4.812 4.120 0.000 0.000 0.296 114 V C -1.783 174.162 176.094 -0.247 0.000 1.140 114 V CA 0.207 62.341 62.300 -0.276 0.000 0.921 114 V CB 0.999 32.822 31.823 0.000 0.000 1.036 114 V HN 0.963 nan 8.190 nan 0.000 0.438 115 A N 5.356 128.023 122.820 -0.255 0.000 2.486 115 A HA 1.018 5.338 4.320 0.000 0.000 0.300 115 A C -0.376 177.158 177.584 -0.083 0.000 1.048 115 A CA -0.064 51.894 52.037 -0.133 0.000 0.696 115 A CB 1.965 20.916 19.000 -0.081 0.000 1.278 115 A HN 2.100 nan 8.150 nan 0.000 0.405 116 A N 1.374 124.148 122.820 -0.077 0.000 2.312 116 A HA 0.801 5.121 4.320 0.000 0.000 0.328 116 A C -0.701 176.891 177.584 0.012 0.000 1.158 116 A CA -0.332 51.760 52.037 0.091 0.000 0.821 116 A CB 0.388 19.536 19.000 0.246 0.000 1.170 116 A HN 0.972 nan 8.150 nan 0.000 0.490 117 H N 0.147 119.363 119.070 0.244 0.000 2.759 117 H HA 0.386 4.942 4.556 0.000 0.000 0.354 117 H C -0.565 174.533 175.328 -0.383 0.000 1.074 117 H CA -0.612 55.449 56.048 0.022 0.000 1.226 117 H CB 1.661 31.404 29.762 -0.032 0.000 1.648 117 H HN 0.652 nan 8.280 nan 0.000 0.529 118 K N 2.993 122.862 120.400 -0.885 0.000 2.220 118 K HA 0.114 4.434 4.320 0.000 0.000 0.283 118 K C 0.367 176.745 176.600 -0.370 0.000 1.098 118 K CA -0.065 55.687 56.287 -0.892 0.000 0.928 118 K CB 0.267 32.054 32.500 -1.188 0.000 1.214 118 K HN 0.456 nan 8.250 nan 0.000 0.442 119 V N 3.183 122.959 119.914 -0.230 0.000 3.217 119 V HA 0.092 4.212 4.120 0.000 0.000 0.264 119 V C 0.744 176.763 176.094 -0.125 0.000 1.135 119 V CA 1.624 63.839 62.300 -0.143 0.000 1.142 119 V CB -0.089 31.670 31.823 -0.107 0.000 0.754 119 V HN 1.021 nan 8.190 nan 0.000 0.484 120 G N -0.718 107.997 108.800 -0.142 0.000 2.323 120 G HA2 0.372 4.332 3.960 0.000 0.000 0.291 120 G HA3 0.372 4.332 3.960 0.000 0.000 0.291 120 G C -1.359 173.480 174.900 -0.101 0.000 1.278 120 G CA -0.198 44.839 45.100 -0.105 0.000 0.860 120 G HN 0.117 nan 8.290 nan 0.000 0.504 121 E N -0.255 119.903 120.200 -0.071 0.000 2.343 121 E HA 0.346 4.696 4.350 0.000 0.000 0.288 121 E C -0.860 175.718 176.600 -0.037 0.000 0.907 121 E CA -0.467 55.897 56.400 -0.060 0.000 0.792 121 E CB 1.695 31.358 29.700 -0.062 0.000 1.275 121 E HN 0.589 nan 8.360 nan 0.000 0.402 122 Q N 3.621 123.404 119.800 -0.028 0.000 2.293 122 Q HA 0.118 4.458 4.340 0.000 0.000 0.263 122 Q C -0.752 175.251 176.000 0.004 0.000 1.002 122 Q CA -0.009 55.789 55.803 -0.009 0.000 0.910 122 Q CB 0.841 29.578 28.738 -0.002 0.000 1.185 122 Q HN 0.496 nan 8.270 nan 0.000 0.401 123 Q N 2.028 121.835 119.800 0.012 0.000 2.286 123 Q HA 0.507 4.847 4.340 0.000 0.000 0.257 123 Q C -0.305 175.729 176.000 0.056 0.000 0.941 123 Q CA -0.129 55.691 55.803 0.028 0.000 0.912 123 Q CB 1.616 30.366 28.738 0.021 0.000 1.192 123 Q HN 0.772 nan 8.270 nan 0.000 0.410 124 G N 1.431 110.287 108.800 0.093 0.000 2.630 124 G HA2 0.727 4.687 3.960 0.000 0.000 0.296 124 G HA3 0.727 4.687 3.960 0.000 0.000 0.296 124 G C -1.425 173.572 174.900 0.162 0.000 1.285 124 G CA -0.585 44.601 45.100 0.145 0.000 0.958 124 G HN 0.380 nan 8.290 nan 0.000 0.479 125 R N -0.553 120.028 120.500 0.135 0.000 2.574 125 R HA 0.596 4.936 4.340 0.000 0.000 0.288 125 R C -1.158 175.151 176.300 0.014 0.000 1.004 125 R CA -0.850 55.307 56.100 0.095 0.000 0.895 125 R CB 1.833 32.159 30.300 0.044 0.000 1.191 125 R HN 0.507 nan 8.270 nan 0.000 0.444 126 K N 4.328 124.727 120.400 -0.002 0.000 2.450 126 K HA 0.554 4.874 4.320 0.000 0.000 0.257 126 K C -2.690 173.837 176.600 -0.121 0.000 0.953 126 K CA -2.163 54.003 56.287 -0.202 0.000 0.844 126 K CB 1.637 33.859 32.500 -0.463 0.000 1.103 126 K HN 0.268 nan 8.250 nan 0.000 0.429 127 P HA 0.130 nan 4.420 nan 0.000 0.267 127 P C -0.718 176.536 177.300 -0.077 0.000 1.209 127 P CA -0.163 62.888 63.100 -0.082 0.000 0.763 127 P CB 0.647 32.297 31.700 -0.084 0.000 0.816 128 R N 2.151 122.628 120.500 -0.038 0.000 2.843 128 R HA 0.768 5.108 4.340 0.000 0.000 0.232 128 R C 0.193 176.482 176.300 -0.018 0.000 1.305 128 R CA -1.172 54.914 56.100 -0.023 0.000 1.096 128 R CB 0.218 30.520 30.300 0.004 0.000 1.455 128 R HN 0.400 nan 8.270 nan 0.000 0.520 129 A N 0.688 123.503 122.820 -0.009 0.000 2.327 129 A HA 0.390 4.710 4.320 0.000 0.000 0.255 129 A C 0.367 177.950 177.584 -0.003 0.000 1.099 129 A CA -0.191 51.841 52.037 -0.007 0.000 0.801 129 A CB 0.016 19.015 19.000 -0.002 0.000 1.062 129 A HN 0.753 nan 8.150 nan 0.000 0.496 130 M N -1.131 118.468 119.600 -0.003 0.000 2.818 130 M HA -0.203 4.277 4.480 0.000 0.000 0.194 130 M C 1.008 177.307 176.300 -0.002 0.000 0.586 130 M CA 1.446 56.745 55.300 -0.001 0.000 0.664 130 M CB -2.822 29.779 32.600 0.003 0.000 2.418 130 M HN 2.451 nan 8.290 nan 0.000 0.517 131 G N 0.329 109.126 108.800 -0.005 0.000 2.153 131 G HA2 -0.316 3.644 3.960 0.000 0.000 0.252 131 G HA3 -0.316 3.644 3.960 0.000 0.000 0.252 131 G C 0.148 175.046 174.900 -0.003 0.000 0.994 131 G CA 0.813 45.909 45.100 -0.005 0.000 0.698 131 G HN 0.848 nan 8.290 nan 0.000 0.521 132 R N 0.125 120.625 120.500 -0.001 0.000 2.668 132 R HA 0.829 5.169 4.340 0.000 0.000 0.279 132 R C -0.313 175.989 176.300 0.003 0.000 0.976 132 R CA 0.102 56.204 56.100 0.004 0.000 0.978 132 R CB 1.613 31.919 30.300 0.009 0.000 1.133 132 R HN 0.808 nan 8.270 nan 0.000 0.484 133 A N 1.452 124.277 122.820 0.009 0.000 2.401 133 A HA 0.600 4.920 4.320 0.000 0.000 0.310 133 A C -1.055 176.551 177.584 0.035 0.000 1.075 133 A CA -0.612 51.433 52.037 0.012 0.000 0.746 133 A CB 1.724 20.727 19.000 0.004 0.000 1.277 133 A HN 0.883 nan 8.150 nan 0.000 0.425 134 S N 0.422 116.158 115.700 0.061 0.000 2.632 134 S HA 0.843 5.313 4.470 0.000 0.000 0.289 134 S C 0.146 174.831 174.600 0.142 0.000 1.115 134 S CA -0.169 58.087 58.200 0.093 0.000 0.889 134 S CB 1.337 64.601 63.200 0.106 0.000 1.116 134 S HN 2.150 nan 8.310 nan 0.000 0.486 135 A N 1.062 123.960 122.820 0.130 0.000 2.507 135 A HA 0.399 4.719 4.320 0.000 0.000 0.235 135 A C -0.293 177.456 177.584 0.275 0.000 1.070 135 A CA -0.192 51.934 52.037 0.148 0.000 0.768 135 A CB -0.103 18.942 19.000 0.075 0.000 1.011 135 A HN 1.036 nan 8.150 nan 0.000 0.502 136 W N 3.401 124.700 121.300 -0.002 0.000 1.660 136 W HA 0.171 4.831 4.660 0.000 0.000 0.312 136 W C -1.225 175.292 176.519 -0.003 0.000 0.987 136 W CA -0.799 56.545 57.345 -0.001 0.000 1.268 136 W CB 0.532 29.993 29.460 0.001 0.000 1.360 136 W HN 0.845 nan 8.180 nan 0.000 0.352 137 N N 1.175 119.845 118.700 -0.049 0.000 2.458 137 N HA 0.432 5.172 4.740 0.000 0.000 0.271 137 N C -0.521 174.929 175.510 -0.099 0.000 1.210 137 N CA -0.224 52.801 53.050 -0.042 0.000 0.978 137 N CB 1.579 40.044 38.487 -0.036 0.000 1.206 137 N HN -0.099 nan 8.380 nan 0.000 0.536 138 S N 0.837 116.506 115.700 -0.052 0.000 2.478 138 S HA 0.496 4.966 4.470 0.000 0.000 0.312 138 S C -2.555 172.012 174.600 -0.055 0.000 1.094 138 S CA -1.046 57.122 58.200 -0.054 0.000 1.081 138 S CB 2.003 65.193 63.200 -0.017 0.000 1.007 138 S HN 0.327 nan 8.310 nan 0.000 0.475 139 P HA 0.207 nan 4.420 nan 0.000 0.272 139 P C -0.930 176.338 177.300 -0.054 0.000 1.223 139 P CA -0.363 62.698 63.100 -0.066 0.000 0.784 139 P CB 0.404 32.075 31.700 -0.048 0.000 0.923 140 Q N 0.908 120.661 119.800 -0.080 0.000 2.327 140 Q HA 0.464 4.804 4.340 0.000 0.000 0.270 140 Q C -1.106 174.837 176.000 -0.095 0.000 1.022 140 Q CA -0.795 54.967 55.803 -0.068 0.000 0.773 140 Q CB 1.862 30.560 28.738 -0.067 0.000 1.251 140 Q HN 0.178 nan 8.270 nan 0.000 0.457 141 V N 1.819 121.704 119.914 -0.048 0.000 2.667 141 V HA 0.439 4.559 4.120 0.000 0.000 0.308 141 V C -0.611 175.469 176.094 -0.025 0.000 1.048 141 V CA -0.721 61.563 62.300 -0.026 0.000 0.928 141 V CB 2.159 34.037 31.823 0.091 0.000 1.004 141 V HN 0.661 nan 8.190 nan 0.000 0.444 142 D N 1.287 121.682 120.400 -0.010 0.000 2.457 142 D HA 0.708 5.348 4.640 0.000 0.000 0.240 142 D C -1.237 175.081 176.300 0.029 0.000 1.041 142 D CA -0.050 53.935 54.000 -0.024 0.000 0.861 142 D CB 2.272 43.043 40.800 -0.048 0.000 1.394 142 D HN 0.469 nan 8.370 nan 0.000 0.473 143 V N 1.541 121.425 119.914 -0.050 0.000 2.777 143 V HA 0.471 4.591 4.120 0.000 0.000 0.306 143 V C -1.516 174.514 176.094 -0.107 0.000 1.112 143 V CA -0.680 61.586 62.300 -0.057 0.000 0.917 143 V CB 1.825 33.525 31.823 -0.206 0.000 1.018 143 V HN 0.619 nan 8.190 nan 0.000 0.426 144 E N 5.972 126.134 120.200 -0.064 0.000 2.204 144 E HA 0.727 5.077 4.350 0.000 0.000 0.276 144 E C -1.309 175.268 176.600 -0.040 0.000 0.974 144 E CA -0.928 55.422 56.400 -0.082 0.000 0.815 144 E CB 2.661 32.306 29.700 -0.093 0.000 1.119 144 E HN 0.572 nan 8.360 nan 0.000 0.393 145 L N 2.873 124.150 121.223 0.091 0.000 2.431 145 L HA 0.549 4.889 4.340 0.000 0.000 0.266 145 L C -1.755 175.205 176.870 0.149 0.000 0.978 145 L CA -0.617 54.266 54.840 0.071 0.000 0.822 145 L CB 1.883 43.968 42.059 0.043 0.000 1.310 145 L HN 0.731 nan 8.230 nan 0.000 0.409 146 I N 5.825 126.458 120.570 0.106 0.000 2.468 146 I HA 0.363 4.533 4.170 0.000 0.000 0.284 146 I C -0.965 175.162 176.117 0.016 0.000 1.038 146 I CA -0.474 60.868 61.300 0.069 0.000 1.083 146 I CB 1.738 39.810 38.000 0.119 0.000 1.223 146 I HN 0.431 nan 8.210 nan 0.000 0.443 147 L N 6.019 127.217 121.223 -0.042 0.000 2.312 147 L HA 0.506 4.846 4.340 0.000 0.000 0.281 147 L C 0.012 176.790 176.870 -0.153 0.000 1.070 147 L CA -0.150 54.639 54.840 -0.084 0.000 0.805 147 L CB 1.479 43.475 42.059 -0.105 0.000 1.174 147 L HN 0.614 nan 8.230 nan 0.000 0.434 148 E N 2.433 122.553 120.200 -0.134 0.000 2.293 148 E HA 0.250 4.600 4.350 0.000 0.000 0.270 148 E C -1.086 175.428 176.600 -0.144 0.000 0.879 148 E CA -0.744 55.564 56.400 -0.154 0.000 0.756 148 E CB 1.728 31.381 29.700 -0.078 0.000 1.208 148 E HN 0.507 nan 8.360 nan 0.000 0.428 149 E N 3.373 123.477 120.200 -0.160 0.000 2.414 149 E HA 0.172 4.522 4.350 0.000 0.000 0.263 149 E C -2.128 174.459 176.600 -0.022 0.000 1.000 149 E CA -0.532 55.828 56.400 -0.066 0.000 0.914 149 E CB 0.869 30.586 29.700 0.027 0.000 0.948 149 E HN 0.363 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 63.101 63.100 0.001 0.000 0.800 150 P CB 0.000 31.703 31.700 0.004 0.000 0.726