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 1w2b_1_Q 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 DATA SEQUENCE E 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 0.000 174.828 174.900 -0.119 0.000 0.946 1 G CA 0.000 45.041 45.100 -0.098 0.000 0.502 2 I N -1.910 118.554 120.570 -0.176 0.000 3.488 2 I HA 0.852 5.022 4.170 0.000 0.000 0.259 2 I C 0.203 176.198 176.117 -0.203 0.000 1.247 2 I CA -0.617 60.547 61.300 -0.226 0.000 0.812 2 I CB 1.181 38.937 38.000 -0.407 0.000 1.672 2 I HN 0.450 nan 8.210 nan 0.000 0.819 3 S N -1.539 114.025 115.700 -0.226 0.000 2.565 3 S HA 0.403 4.873 4.470 0.000 0.000 0.269 3 S C -1.368 173.126 174.600 -0.176 0.000 1.153 3 S CA -0.523 57.582 58.200 -0.158 0.000 0.835 3 S CB 1.096 64.267 63.200 -0.048 0.000 1.122 3 S HN 0.441 nan 8.310 nan 0.000 0.462 4 Y N 2.480 122.746 120.300 -0.057 0.000 2.754 4 Y HA 0.026 4.576 4.550 0.000 0.000 0.349 4 Y C 1.906 177.763 175.900 -0.071 0.000 1.179 4 Y CA 0.119 58.187 58.100 -0.053 0.000 1.538 4 Y CB 0.071 38.503 38.460 -0.047 0.000 1.200 4 Y HN 0.744 nan 8.280 nan 0.000 0.522 5 S N 0.894 116.611 115.700 0.029 0.000 2.660 5 S HA 0.158 4.628 4.470 0.000 0.000 0.223 5 S C 0.095 174.651 174.600 -0.074 0.000 0.963 5 S CA -0.193 58.008 58.200 0.002 0.000 0.932 5 S CB -0.505 62.734 63.200 0.066 0.000 0.775 5 S HN 0.251 nan 8.310 nan 0.000 0.531 6 V N 1.563 121.408 119.914 -0.115 0.000 2.623 6 V HA 0.336 4.456 4.120 0.000 0.000 0.304 6 V C -0.348 175.694 176.094 -0.086 0.000 1.054 6 V CA -1.065 61.132 62.300 -0.172 0.000 0.882 6 V CB 1.832 33.403 31.823 -0.421 0.000 1.002 6 V HN 0.335 nan 8.190 nan 0.000 0.424 7 E N 2.874 123.035 120.200 -0.064 0.000 2.415 7 E HA 0.470 4.820 4.350 0.000 0.000 0.263 7 E C -0.030 176.531 176.600 -0.065 0.000 0.995 7 E CA 0.067 56.436 56.400 -0.051 0.000 0.915 7 E CB 1.132 30.811 29.700 -0.035 0.000 0.951 7 E HN 0.831 nan 8.360 nan 0.000 0.449 8 A N 3.529 126.300 122.820 -0.082 0.000 2.356 8 A HA 0.176 4.496 4.320 0.000 0.000 0.310 8 A C -0.808 176.733 177.584 -0.072 0.000 1.075 8 A CA -0.829 51.153 52.037 -0.091 0.000 0.746 8 A CB 1.279 20.186 19.000 -0.154 0.000 1.221 8 A HN 0.616 nan 8.150 nan 0.000 0.443 9 D N 4.632 125.004 120.400 -0.046 0.000 2.352 9 D HA 0.178 4.818 4.640 0.000 0.000 0.245 9 D C -1.305 174.987 176.300 -0.013 0.000 1.224 9 D CA -1.540 52.447 54.000 -0.021 0.000 0.879 9 D CB 1.326 42.126 40.800 0.000 0.000 1.057 9 D HN 0.255 nan 8.370 nan 0.000 0.491 10 P HA -0.162 nan 4.420 nan 0.000 0.217 10 P C 0.748 178.105 177.300 0.094 0.000 1.148 10 P CA 0.866 63.970 63.100 0.007 0.000 0.828 10 P CB 0.539 32.237 31.700 -0.002 0.000 0.783 11 D N -0.296 120.159 120.400 0.092 0.000 2.219 11 D HA -0.068 4.572 4.640 0.000 0.000 0.205 11 D C 1.447 177.905 176.300 0.262 0.000 0.970 11 D CA 1.902 55.980 54.000 0.129 0.000 0.851 11 D CB -0.082 40.753 40.800 0.058 0.000 0.943 11 D HN 0.360 nan 8.370 nan 0.000 0.488 12 T N -3.233 111.463 114.554 0.236 0.000 3.337 12 T HA 0.237 4.587 4.350 0.000 0.000 0.299 12 T C 0.198 174.955 174.700 0.094 0.000 0.998 12 T CA -0.480 61.812 62.100 0.319 0.000 0.948 12 T CB 0.786 69.756 68.868 0.169 0.000 1.170 12 T HN -0.270 nan 8.240 nan 0.000 0.508 13 T N 1.762 116.272 114.554 -0.073 0.000 2.906 13 T HA 0.783 5.133 4.350 0.000 0.000 0.295 13 T C -1.479 172.973 174.700 -0.413 0.000 1.061 13 T CA -0.514 61.440 62.100 -0.243 0.000 1.000 13 T CB 1.787 70.575 68.868 -0.133 0.000 1.103 13 T HN 0.500 nan 8.240 nan 0.000 0.486 14 A N 2.932 125.522 122.820 -0.384 0.000 2.353 14 A HA 0.736 5.056 4.320 0.000 0.000 0.299 14 A C -0.498 176.979 177.584 -0.179 0.000 1.089 14 A CA -0.784 51.059 52.037 -0.323 0.000 0.736 14 A CB 0.893 19.659 19.000 -0.389 0.000 1.195 14 A HN 0.729 nan 8.150 nan 0.000 0.447 15 K N 0.696 121.000 120.400 -0.160 0.000 2.168 15 K HA 0.892 5.212 4.320 0.000 0.000 0.239 15 K C -0.368 176.269 176.600 0.061 0.000 0.999 15 K CA -0.473 55.748 56.287 -0.110 0.000 0.900 15 K CB 2.119 34.351 32.500 -0.446 0.000 1.111 15 K HN 1.120 nan 8.250 nan 0.000 0.452 16 A N 1.308 124.277 122.820 0.248 0.000 2.585 16 A HA 0.522 4.842 4.320 0.000 0.000 0.299 16 A C -1.478 176.211 177.584 0.175 0.000 1.047 16 A CA -0.748 51.403 52.037 0.190 0.000 0.723 16 A CB 1.026 20.083 19.000 0.094 0.000 1.275 16 A HN 0.595 nan 8.150 nan 0.000 0.408 17 M N 1.546 121.185 119.600 0.065 0.000 2.618 17 M HA 0.603 5.083 4.480 0.000 0.000 0.281 17 M C -1.461 174.795 176.300 -0.073 0.000 1.267 17 M CA -0.520 54.747 55.300 -0.056 0.000 0.845 17 M CB 2.386 34.892 32.600 -0.158 0.000 1.732 17 M HN 0.613 nan 8.290 nan 0.000 0.461 18 L N 1.648 122.802 121.223 -0.115 0.000 2.362 18 L HA 0.647 4.987 4.340 0.000 0.000 0.271 18 L C -0.722 176.081 176.870 -0.111 0.000 1.002 18 L CA -1.032 53.738 54.840 -0.117 0.000 0.818 18 L CB 1.788 43.745 42.059 -0.170 0.000 1.298 18 L HN 0.572 nan 8.230 nan 0.000 0.420 19 R N 1.753 122.200 120.500 -0.089 0.000 2.670 19 R HA 0.267 4.607 4.340 0.000 0.000 0.289 19 R C -0.369 175.889 176.300 -0.071 0.000 0.965 19 R CA -0.846 55.205 56.100 -0.083 0.000 0.899 19 R CB 1.527 31.785 30.300 -0.070 0.000 1.173 19 R HN 0.604 nan 8.270 nan 0.000 0.456 20 E N 1.556 121.712 120.200 -0.075 0.000 2.068 20 E HA -0.262 4.088 4.350 0.000 0.000 0.192 20 E C -0.297 176.269 176.600 -0.057 0.000 1.358 20 E CA 0.782 57.142 56.400 -0.066 0.000 0.696 20 E CB -0.396 29.270 29.700 -0.056 0.000 1.065 20 E HN 0.078 nan 8.360 nan 0.000 0.327 21 R N 0.884 121.348 120.500 -0.060 0.000 2.441 21 R HA 0.175 4.515 4.340 0.000 0.000 0.284 21 R C 0.339 176.617 176.300 -0.037 0.000 1.070 21 R CA -0.044 56.027 56.100 -0.048 0.000 1.047 21 R CB 0.652 30.917 30.300 -0.059 0.000 1.016 21 R HN 0.312 nan 8.270 nan 0.000 0.477 22 Q N 3.987 123.771 119.800 -0.026 0.000 2.509 22 Q HA 0.332 4.672 4.340 0.000 0.000 0.230 22 Q C -0.070 175.921 176.000 -0.014 0.000 1.089 22 Q CA -0.056 55.733 55.803 -0.024 0.000 0.901 22 Q CB 0.672 29.398 28.738 -0.020 0.000 1.208 22 Q HN 0.473 nan 8.270 nan 0.000 0.529 23 M N -1.816 117.776 119.600 -0.013 0.000 2.843 23 M HA 0.507 4.987 4.480 0.000 0.000 0.273 23 M C -0.554 175.724 176.300 -0.038 0.000 1.286 23 M CA -1.152 54.144 55.300 -0.007 0.000 0.807 23 M CB 1.611 34.236 32.600 0.042 0.000 1.684 23 M HN 0.088 nan 8.290 nan 0.000 0.458 24 S N 0.539 116.168 115.700 -0.118 0.000 2.465 24 S HA 0.179 4.649 4.470 0.000 0.000 0.280 24 S C 0.361 174.941 174.600 -0.033 0.000 1.232 24 S CA -0.492 57.567 58.200 -0.235 0.000 1.066 24 S CB -0.092 62.619 63.200 -0.815 0.000 0.929 24 S HN 0.634 nan 8.310 nan 0.000 0.494 25 F N 5.896 125.754 119.950 -0.152 0.000 2.216 25 F HA 0.034 4.561 4.527 0.000 0.000 0.300 25 F C 1.818 177.564 175.800 -0.090 0.000 1.085 25 F CA 1.510 59.458 58.000 -0.087 0.000 1.326 25 F CB -0.302 38.640 39.000 -0.097 0.000 1.027 25 F HN 0.683 nan 8.300 nan 0.000 0.497 26 K N -0.826 119.424 120.400 -0.249 0.000 2.148 26 K HA -0.158 4.162 4.320 0.000 0.000 0.204 26 K C 1.919 178.425 176.600 -0.157 0.000 1.050 26 K CA 1.662 57.721 56.287 -0.380 0.000 0.942 26 K CB -0.512 31.665 32.500 -0.539 0.000 0.724 26 K HN 0.517 nan 8.250 nan 0.000 0.446 27 H N -0.144 118.802 119.070 -0.207 0.000 2.403 27 H HA 0.028 4.584 4.556 0.000 0.000 0.298 27 H C 2.279 177.564 175.328 -0.071 0.000 1.059 27 H CA 0.580 56.540 56.048 -0.148 0.000 1.363 27 H CB 0.322 30.103 29.762 0.033 0.000 1.410 27 H HN 0.097 nan 8.280 nan 0.000 0.528 28 S N 1.235 117.039 115.700 0.173 0.000 2.365 28 S HA -0.176 4.294 4.470 0.000 0.000 0.225 28 S C 1.892 176.525 174.600 0.054 0.000 1.039 28 S CA 1.349 59.720 58.200 0.286 0.000 1.033 28 S CB -0.120 63.319 63.200 0.397 0.000 0.887 28 S HN 0.423 nan 8.310 nan 0.000 0.447 29 K N 1.893 122.209 120.400 -0.141 0.000 1.978 29 K HA -0.097 4.223 4.320 0.000 0.000 0.214 29 K C 2.544 179.033 176.600 -0.186 0.000 1.049 29 K CA 1.318 57.478 56.287 -0.212 0.000 0.939 29 K CB -0.624 31.674 32.500 -0.336 0.000 0.721 29 K HN 0.329 nan 8.250 nan 0.000 0.441 30 A N 2.005 124.706 122.820 -0.199 0.000 1.881 30 A HA -0.247 4.074 4.320 0.000 0.000 0.219 30 A C 2.274 179.771 177.584 -0.144 0.000 1.215 30 A CA 2.050 53.988 52.037 -0.166 0.000 0.648 30 A CB -1.030 17.875 19.000 -0.158 0.000 0.832 30 A HN 0.282 nan 8.150 nan 0.000 0.455 31 I N -0.500 119.962 120.570 -0.181 0.000 2.163 31 I HA -0.312 3.858 4.170 0.000 0.000 0.243 31 I C 2.988 178.868 176.117 -0.394 0.000 1.085 31 I CA 1.142 62.256 61.300 -0.310 0.000 1.347 31 I CB -0.661 36.966 38.000 -0.621 0.000 1.044 31 I HN 0.421 nan 8.210 nan 0.000 0.408 32 A N 1.203 123.801 122.820 -0.370 0.000 1.834 32 A HA -0.280 4.040 4.320 0.000 0.000 0.216 32 A C 2.460 179.936 177.584 -0.181 0.000 1.203 32 A CA 2.082 53.995 52.037 -0.207 0.000 0.621 32 A CB -0.939 18.033 19.000 -0.047 0.000 0.841 32 A HN 0.368 nan 8.150 nan 0.000 0.446 33 R N -0.562 119.836 120.500 -0.169 0.000 2.153 33 R HA -0.271 4.069 4.340 0.000 0.000 0.252 33 R C 1.944 178.137 176.300 -0.178 0.000 1.158 33 R CA 2.247 58.248 56.100 -0.165 0.000 0.975 33 R CB -0.234 29.959 30.300 -0.179 0.000 0.871 33 R HN 0.537 nan 8.270 nan 0.000 0.450 34 E N 0.766 120.847 120.200 -0.199 0.000 2.216 34 E HA -0.084 4.266 4.350 0.000 0.000 0.192 34 E C 1.662 178.056 176.600 -0.342 0.000 0.988 34 E CA 1.196 57.451 56.400 -0.241 0.000 0.834 34 E CB -0.053 29.535 29.700 -0.186 0.000 0.772 34 E HN 0.689 nan 8.360 nan 0.000 0.479 35 I N -2.345 118.049 120.570 -0.293 0.000 3.928 35 I HA 0.277 4.447 4.170 0.000 0.000 0.335 35 I C 0.589 176.608 176.117 -0.164 0.000 1.325 35 I CA -0.455 60.679 61.300 -0.275 0.000 1.107 35 I CB 0.078 37.956 38.000 -0.202 0.000 1.014 35 I HN -0.204 nan 8.210 nan 0.000 0.400 36 K N 2.013 122.327 120.400 -0.143 0.000 2.298 36 K HA 0.385 4.705 4.320 0.000 0.000 0.280 36 K C 1.148 177.701 176.600 -0.080 0.000 1.032 36 K CA 0.926 57.158 56.287 -0.092 0.000 0.958 36 K CB 0.647 33.094 32.500 -0.088 0.000 0.978 36 K HN 0.441 nan 8.250 nan 0.000 0.472 37 G N 2.920 111.692 108.800 -0.047 0.000 2.217 37 G HA2 -0.261 3.699 3.960 0.000 0.000 0.246 37 G HA3 -0.261 3.699 3.960 0.000 0.000 0.246 37 G C -0.118 174.758 174.900 -0.039 0.000 0.990 37 G CA 0.124 45.203 45.100 -0.036 0.000 0.627 37 G HN 0.592 nan 8.290 nan 0.000 0.522 38 K N 0.524 120.889 120.400 -0.057 0.000 2.107 38 K HA 0.496 4.816 4.320 0.000 0.000 0.251 38 K C 0.052 176.640 176.600 -0.020 0.000 1.012 38 K CA -0.030 56.225 56.287 -0.053 0.000 0.920 38 K CB 0.582 33.025 32.500 -0.095 0.000 1.033 38 K HN 0.044 nan 8.250 nan 0.000 0.478 39 T N 1.683 116.232 114.554 -0.007 0.000 2.749 39 T HA 0.126 4.476 4.350 0.000 0.000 0.295 39 T C 1.333 176.046 174.700 0.022 0.000 0.936 39 T CA 0.032 62.139 62.100 0.012 0.000 1.060 39 T CB 1.117 69.996 68.868 0.018 0.000 0.904 39 T HN 0.682 nan 8.240 nan 0.000 0.500 40 A N 4.420 127.257 122.820 0.028 0.000 1.968 40 A HA -0.245 4.075 4.320 0.000 0.000 0.227 40 A C 2.366 179.981 177.584 0.051 0.000 1.381 40 A CA 2.814 54.876 52.037 0.041 0.000 0.697 40 A CB -1.481 17.543 19.000 0.040 0.000 0.836 40 A HN 0.928 nan 8.150 nan 0.000 0.497 41 G N -1.060 107.768 108.800 0.047 0.000 2.464 41 G HA2 -0.179 3.781 3.960 0.000 0.000 0.214 41 G HA3 -0.179 3.781 3.960 0.000 0.000 0.214 41 G C 1.280 176.216 174.900 0.060 0.000 1.218 41 G CA 0.906 46.037 45.100 0.052 0.000 0.794 41 G HN 0.701 nan 8.290 nan 0.000 0.542 42 E N 0.880 121.110 120.200 0.050 0.000 2.208 42 E HA -0.212 4.138 4.350 0.000 0.000 0.202 42 E C 2.774 179.425 176.600 0.086 0.000 1.014 42 E CA 0.869 57.304 56.400 0.058 0.000 0.819 42 E CB -0.263 29.453 29.700 0.027 0.000 0.735 42 E HN 0.428 nan 8.360 nan 0.000 0.469 43 A N 1.094 123.953 122.820 0.064 0.000 1.873 43 A HA -0.134 4.186 4.320 0.000 0.000 0.215 43 A C 2.542 180.218 177.584 0.152 0.000 1.186 43 A CA 1.360 53.446 52.037 0.081 0.000 0.616 43 A CB -0.625 18.408 19.000 0.054 0.000 0.823 43 A HN 0.120 nan 8.150 nan 0.000 0.442 44 V N 0.791 120.776 119.914 0.119 0.000 2.221 44 V HA -0.256 3.865 4.120 0.000 0.000 0.242 44 V C 2.159 178.321 176.094 0.114 0.000 1.041 44 V CA 2.130 64.498 62.300 0.114 0.000 0.995 44 V CB -1.077 30.797 31.823 0.085 0.000 0.635 44 V HN 0.520 nan 8.190 nan 0.000 0.448 45 D N -0.944 119.514 120.400 0.097 0.000 2.218 45 D HA -0.282 4.358 4.640 0.000 0.000 0.194 45 D C 1.896 178.251 176.300 0.093 0.000 1.007 45 D CA 2.328 56.376 54.000 0.081 0.000 0.879 45 D CB -0.258 40.587 40.800 0.075 0.000 0.918 45 D HN 0.620 nan 8.370 nan 0.000 0.449 46 Y N 1.619 121.930 120.300 0.018 0.000 2.070 46 Y HA -0.200 4.350 4.550 0.000 0.000 0.279 46 Y C 2.473 178.384 175.900 0.019 0.000 1.134 46 Y CA 1.408 59.516 58.100 0.012 0.000 1.113 46 Y CB -0.615 37.843 38.460 -0.002 0.000 0.981 46 Y HN -0.115 nan 8.280 nan 0.000 0.487 47 L N 0.180 121.460 121.223 0.094 0.000 1.990 47 L HA -0.292 4.048 4.340 0.000 0.000 0.213 47 L C 2.423 179.266 176.870 -0.045 0.000 1.072 47 L CA 2.098 56.943 54.840 0.008 0.000 0.755 47 L CB -0.937 41.197 42.059 0.126 0.000 0.889 47 L HN 0.340 nan 8.230 nan 0.000 0.432 48 E N 0.293 120.495 120.200 0.002 0.000 2.086 48 E HA -0.307 4.043 4.350 0.000 0.000 0.200 48 E C 2.270 178.842 176.600 -0.047 0.000 1.012 48 E CA 1.473 57.870 56.400 -0.005 0.000 0.812 48 E CB -0.284 29.424 29.700 0.013 0.000 0.743 48 E HN 0.561 nan 8.360 nan 0.000 0.453 49 A N 1.061 123.830 122.820 -0.085 0.000 1.883 49 A HA -0.176 4.144 4.320 0.000 0.000 0.217 49 A C 2.575 180.082 177.584 -0.129 0.000 1.186 49 A CA 1.528 53.500 52.037 -0.109 0.000 0.624 49 A CB -0.855 18.066 19.000 -0.132 0.000 0.822 49 A HN 0.131 nan 8.150 nan 0.000 0.444 50 V N 0.440 120.223 119.914 -0.219 0.000 2.252 50 V HA -0.340 3.780 4.120 0.000 0.000 0.249 50 V C 2.450 178.535 176.094 -0.015 0.000 1.056 50 V CA 2.291 64.516 62.300 -0.126 0.000 1.022 50 V CB -0.766 30.926 31.823 -0.218 0.000 0.641 50 V HN 0.599 nan 8.190 nan 0.000 0.445 51 I N -0.134 120.417 120.570 -0.031 0.000 2.194 51 I HA -0.296 3.874 4.170 0.000 0.000 0.246 51 I C 2.607 178.692 176.117 -0.054 0.000 1.093 51 I CA 2.011 63.303 61.300 -0.012 0.000 1.355 51 I CB -0.402 37.599 38.000 0.002 0.000 1.046 51 I HN 0.360 nan 8.210 nan 0.000 0.413 52 E N 0.941 121.100 120.200 -0.069 0.000 2.150 52 E HA -0.108 4.242 4.350 0.000 0.000 0.193 52 E C 1.404 177.904 176.600 -0.167 0.000 0.985 52 E CA 1.186 57.531 56.400 -0.092 0.000 0.814 52 E CB -0.156 29.502 29.700 -0.069 0.000 0.752 52 E HN 0.493 nan 8.360 nan 0.000 0.466 53 G N -0.093 108.574 108.800 -0.220 0.000 2.131 53 G HA2 -0.195 3.765 3.960 0.000 0.000 0.201 53 G HA3 -0.195 3.765 3.960 0.000 0.000 0.201 53 G C 0.372 175.094 174.900 -0.297 0.000 1.000 53 G CA 0.382 45.173 45.100 -0.515 0.000 0.680 53 G HN 0.326 nan 8.290 nan 0.000 0.514 54 D N -0.742 119.604 120.400 -0.091 0.000 2.423 54 D HA 0.158 4.798 4.640 0.000 0.000 0.212 54 D C 0.996 177.327 176.300 0.052 0.000 1.060 54 D CA 0.696 54.684 54.000 -0.019 0.000 0.872 54 D CB 0.588 41.367 40.800 -0.034 0.000 1.012 54 D HN 0.479 nan 8.370 nan 0.000 0.503 55 Q N 1.227 121.060 119.800 0.055 0.000 2.310 55 Q HA 0.329 4.669 4.340 0.000 0.000 0.270 55 Q C -2.752 173.260 176.000 0.020 0.000 1.025 55 Q CA -1.891 53.911 55.803 -0.002 0.000 0.772 55 Q CB 3.246 31.875 28.738 -0.182 0.000 1.253 55 Q HN -0.099 nan 8.270 nan 0.000 0.450 56 P HA 0.291 nan 4.420 nan 0.000 0.283 56 P C -1.021 176.143 177.300 -0.227 0.000 1.271 56 P CA -0.554 62.296 63.100 -0.416 0.000 0.841 56 P CB 1.532 32.897 31.700 -0.559 0.000 1.122 57 V N 2.645 122.383 119.914 -0.294 0.000 2.398 57 V HA 0.269 4.389 4.120 0.000 0.000 0.286 57 V C -2.222 173.837 176.094 -0.058 0.000 1.026 57 V CA -2.161 60.111 62.300 -0.046 0.000 0.868 57 V CB 1.201 33.059 31.823 0.057 0.000 0.982 57 V HN 0.488 nan 8.190 nan 0.000 0.443 58 P HA 0.122 nan 4.420 nan 0.000 0.264 58 P C -0.502 176.917 177.300 0.199 0.000 1.229 58 P CA 0.399 63.545 63.100 0.077 0.000 0.780 58 P CB -0.123 31.576 31.700 -0.002 0.000 0.808 59 F N 3.868 123.800 119.950 -0.030 0.000 2.451 59 F HA 0.159 4.686 4.527 0.000 0.000 0.356 59 F C 1.516 177.274 175.800 -0.069 0.000 1.178 59 F CA -0.505 57.467 58.000 -0.046 0.000 1.210 59 F CB 0.505 39.520 39.000 0.025 0.000 1.504 59 F HN 0.270 nan 8.300 nan 0.000 0.598 60 K N 1.464 121.716 120.400 -0.246 0.000 2.186 60 K HA -0.123 4.197 4.320 0.000 0.000 0.202 60 K C 1.647 178.041 176.600 -0.344 0.000 1.052 60 K CA 0.707 56.599 56.287 -0.658 0.000 0.965 60 K CB 0.209 32.098 32.500 -1.019 0.000 0.746 60 K HN 0.543 nan 8.250 nan 0.000 0.457 61 Q N 0.155 119.750 119.800 -0.343 0.000 2.252 61 Q HA -0.007 4.333 4.340 0.000 0.000 0.195 61 Q C 0.410 176.187 176.000 -0.371 0.000 0.974 61 Q CA 0.408 55.956 55.803 -0.425 0.000 0.846 61 Q CB 0.525 28.848 28.738 -0.691 0.000 0.943 61 Q HN 0.309 nan 8.270 nan 0.000 0.516 62 H N 1.841 120.836 119.070 -0.125 0.000 2.768 62 H HA 0.094 4.650 4.556 0.000 0.000 0.219 62 H C -0.252 175.093 175.328 0.027 0.000 1.898 62 H CA 0.162 56.158 56.048 -0.085 0.000 1.313 62 H CB -0.321 29.331 29.762 -0.182 0.000 1.701 62 H HN 0.472 nan 8.280 nan 0.000 0.534 63 N N -0.400 118.415 118.700 0.191 0.000 2.236 63 N HA -0.102 4.638 4.740 0.000 0.000 0.196 63 N C 0.217 175.861 175.510 0.223 0.000 1.114 63 N CA -0.218 53.008 53.050 0.294 0.000 0.859 63 N CB -0.056 38.648 38.487 0.361 0.000 0.982 63 N HN 0.093 nan 8.380 nan 0.000 0.493 64 S N -0.188 115.613 115.700 0.168 0.000 2.931 64 S HA 0.248 4.718 4.470 0.000 0.000 0.342 64 S C 1.543 176.209 174.600 0.110 0.000 1.220 64 S CA 0.181 58.454 58.200 0.122 0.000 1.045 64 S CB -0.455 62.804 63.200 0.100 0.000 0.758 64 S HN 0.759 nan 8.310 nan 0.000 0.508 65 G N 1.775 110.620 108.800 0.076 0.000 2.196 65 G HA2 -0.299 3.662 3.960 0.000 0.000 0.268 65 G HA3 -0.299 3.662 3.960 0.000 0.000 0.268 65 G C 0.245 175.175 174.900 0.049 0.000 0.975 65 G CA 0.161 45.290 45.100 0.048 0.000 0.648 65 G HN 1.241 nan 8.290 nan 0.000 0.538 66 V N 1.158 121.131 119.914 0.097 0.000 2.763 66 V HA 0.475 4.595 4.120 0.000 0.000 0.306 66 V C 1.512 177.623 176.094 0.029 0.000 1.059 66 V CA 0.375 62.727 62.300 0.087 0.000 1.138 66 V CB 1.177 33.095 31.823 0.157 0.000 0.940 66 V HN 0.738 nan 8.190 nan 0.000 0.489 67 G N 2.247 111.042 108.800 -0.009 0.000 2.390 67 G HA2 0.317 4.277 3.960 0.000 0.000 0.270 67 G HA3 0.317 4.277 3.960 0.000 0.000 0.270 67 G C -0.277 174.641 174.900 0.030 0.000 1.211 67 G CA -0.396 44.679 45.100 -0.040 0.000 0.842 67 G HN 0.865 nan 8.290 nan 0.000 0.519 68 H N 1.225 120.257 119.070 -0.063 0.000 2.948 68 H HA 0.114 4.670 4.556 0.000 0.000 0.351 68 H C 0.045 175.328 175.328 -0.076 0.000 1.079 68 H CA 0.021 56.019 56.048 -0.084 0.000 1.407 68 H CB 0.902 30.607 29.762 -0.094 0.000 1.373 68 H HN 0.109 nan 8.280 nan 0.000 0.605 69 K N 1.476 121.894 120.400 0.029 0.000 2.345 69 K HA 0.104 4.424 4.320 0.000 0.000 0.255 69 K C 0.798 177.386 176.600 -0.019 0.000 0.934 69 K CA -0.433 55.843 56.287 -0.019 0.000 0.801 69 K CB 2.045 34.486 32.500 -0.099 0.000 1.137 69 K HN 0.705 nan 8.250 nan 0.000 0.424 70 S N 2.006 117.705 115.700 -0.002 0.000 2.383 70 S HA -0.118 4.352 4.470 0.000 0.000 0.227 70 S C 1.231 175.829 174.600 -0.004 0.000 1.026 70 S CA 0.892 59.090 58.200 -0.004 0.000 0.981 70 S CB -0.093 63.111 63.200 0.007 0.000 0.818 70 S HN 0.547 nan 8.310 nan 0.000 0.472 71 K N 1.028 121.431 120.400 0.004 0.000 2.555 71 K HA 0.185 4.505 4.320 0.000 0.000 0.193 71 K C -0.301 176.307 176.600 0.012 0.000 1.032 71 K CA 0.071 56.365 56.287 0.012 0.000 1.004 71 K CB -0.114 32.400 32.500 0.024 0.000 0.804 71 K HN 0.227 nan 8.250 nan 0.000 0.496 72 V N 2.593 122.508 119.914 0.001 0.000 2.439 72 V HA -0.012 4.108 4.120 0.000 0.000 0.271 72 V C -0.230 175.886 176.094 0.037 0.000 1.040 72 V CA -0.306 62.011 62.300 0.028 0.000 1.002 72 V CB 0.800 32.648 31.823 0.043 0.000 1.000 72 V HN 0.114 nan 8.190 nan 0.000 0.477 73 D N 3.891 124.321 120.400 0.050 0.000 2.280 73 D HA 0.529 5.169 4.640 0.000 0.000 0.243 73 D C 0.989 177.333 176.300 0.073 0.000 1.129 73 D CA 1.089 55.115 54.000 0.043 0.000 0.848 73 D CB 1.108 41.926 40.800 0.030 0.000 1.107 73 D HN 0.787 nan 8.370 nan 0.000 0.471 74 G N 3.577 112.415 108.800 0.064 0.000 2.179 74 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 74 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 74 G C -0.070 174.955 174.900 0.208 0.000 0.977 74 G CA 0.301 45.459 45.100 0.097 0.000 0.641 74 G HN 0.510 nan 8.290 nan 0.000 0.533 75 W N -0.201 121.052 121.300 -0.078 0.000 3.018 75 W HA 0.449 5.109 4.660 0.000 0.000 0.382 75 W C -0.078 176.353 176.519 -0.146 0.000 1.161 75 W CA 0.468 57.754 57.345 -0.098 0.000 1.144 75 W CB 0.861 30.277 29.460 -0.073 0.000 1.499 75 W HN 0.113 nan 8.180 nan 0.000 0.596 76 D N 0.893 120.789 120.400 -0.840 0.000 3.208 76 D HA 0.248 4.888 4.640 0.000 0.000 0.281 76 D C 0.536 176.678 176.300 -0.263 0.000 1.328 76 D CA 0.160 53.773 54.000 -0.645 0.000 1.102 76 D CB -0.757 39.280 40.800 -1.272 0.000 1.267 76 D HN 0.298 nan 8.370 nan 0.000 0.405 77 A N -0.078 122.664 122.820 -0.131 0.000 2.462 77 A HA 0.601 4.921 4.320 0.000 0.000 0.243 77 A C 0.595 178.273 177.584 0.156 0.000 1.076 77 A CA 0.587 52.727 52.037 0.170 0.000 0.773 77 A CB -0.055 19.124 19.000 0.299 0.000 1.010 77 A HN 0.633 nan 8.150 nan 0.000 0.493 78 G N 0.989 109.718 108.800 -0.119 0.000 2.579 78 G HA2 0.559 4.519 3.960 0.000 0.000 0.292 78 G HA3 0.559 4.519 3.960 0.000 0.000 0.292 78 G C -0.852 173.556 174.900 -0.820 0.000 1.484 78 G CA -0.740 44.090 45.100 -0.450 0.000 0.813 78 G HN 0.834 nan 8.290 nan 0.000 0.515 79 R N -1.483 118.230 120.500 -1.312 0.000 3.288 79 R HA 0.612 4.952 4.340 0.000 0.000 0.245 79 R C -1.319 174.368 176.300 -1.021 0.000 1.436 79 R CA -0.861 54.575 56.100 -1.107 0.000 1.036 79 R CB 1.376 31.073 30.300 -1.005 0.000 1.500 79 R HN 0.494 nan 8.270 nan 0.000 0.493 80 Y N 0.063 120.192 120.300 -0.284 0.000 2.592 80 Y HA 0.330 4.880 4.550 0.000 0.000 0.354 80 Y C -2.314 173.537 175.900 -0.080 0.000 1.063 80 Y CA -2.088 55.917 58.100 -0.158 0.000 1.205 80 Y CB 0.938 39.325 38.460 -0.121 0.000 1.106 80 Y HN 0.194 nan 8.280 nan 0.000 0.649 81 P HA 0.101 nan 4.420 nan 0.000 0.273 81 P C 0.461 177.861 177.300 0.166 0.000 1.319 81 P CA 0.036 63.211 63.100 0.126 0.000 0.885 81 P CB 0.814 32.568 31.700 0.089 0.000 1.015 82 E N 3.824 124.119 120.200 0.158 0.000 2.021 82 E HA -0.160 4.190 4.350 0.000 0.000 0.189 82 E C 1.667 178.353 176.600 0.143 0.000 0.980 82 E CA 0.476 56.950 56.400 0.123 0.000 0.803 82 E CB -0.409 29.341 29.700 0.084 0.000 0.766 82 E HN 0.150 nan 8.360 nan 0.000 0.449 83 K N 1.022 121.511 120.400 0.149 0.000 2.034 83 K HA -0.281 4.039 4.320 0.000 0.000 0.214 83 K C 2.262 178.967 176.600 0.175 0.000 1.051 83 K CA 1.978 58.347 56.287 0.137 0.000 0.931 83 K CB -0.472 32.102 32.500 0.123 0.000 0.715 83 K HN 0.239 nan 8.250 nan 0.000 0.446 84 A N 0.505 123.471 122.820 0.243 0.000 1.883 84 A HA -0.179 4.141 4.320 0.000 0.000 0.217 84 A C 2.223 180.058 177.584 0.419 0.000 1.186 84 A CA 2.276 54.514 52.037 0.335 0.000 0.624 84 A CB -0.858 18.379 19.000 0.395 0.000 0.822 84 A HN 0.431 nan 8.150 nan 0.000 0.444 85 S N -0.175 115.699 115.700 0.291 0.000 2.365 85 S HA -0.206 4.264 4.470 0.000 0.000 0.225 85 S C 1.957 176.709 174.600 0.252 0.000 1.039 85 S CA 1.772 60.121 58.200 0.248 0.000 1.033 85 S CB -0.300 62.980 63.200 0.132 0.000 0.887 85 S HN 0.624 nan 8.310 nan 0.000 0.447 86 K N 1.430 121.938 120.400 0.180 0.000 1.991 86 K HA -0.101 4.219 4.320 0.000 0.000 0.212 86 K C 2.495 179.176 176.600 0.134 0.000 1.049 86 K CA 1.316 57.682 56.287 0.132 0.000 0.932 86 K CB -0.527 32.029 32.500 0.093 0.000 0.717 86 K HN 0.336 nan 8.250 nan 0.000 0.441 87 A N 0.879 123.772 122.820 0.122 0.000 1.971 87 A HA -0.217 4.103 4.320 0.000 0.000 0.222 87 A C 2.016 179.593 177.584 -0.012 0.000 1.182 87 A CA 1.673 53.730 52.037 0.033 0.000 0.649 87 A CB -0.860 18.139 19.000 -0.002 0.000 0.818 87 A HN 0.271 nan 8.150 nan 0.000 0.458 88 F N -0.584 119.404 119.950 0.063 0.000 2.259 88 F HA 0.004 4.531 4.527 0.000 0.000 0.298 88 F C 2.111 177.947 175.800 0.060 0.000 1.088 88 F CA 1.029 59.068 58.000 0.064 0.000 1.358 88 F CB -0.194 38.854 39.000 0.079 0.000 1.040 88 F HN 0.109 nan 8.300 nan 0.000 0.505 89 L N -0.348 121.010 121.223 0.225 0.000 2.017 89 L HA -0.250 4.090 4.340 0.000 0.000 0.208 89 L C 2.065 178.992 176.870 0.095 0.000 1.073 89 L CA 1.317 56.246 54.840 0.147 0.000 0.745 89 L CB -0.646 41.482 42.059 0.115 0.000 0.894 89 L HN 0.056 nan 8.230 nan 0.000 0.432 90 D N 0.014 120.454 120.400 0.065 0.000 2.106 90 D HA -0.230 4.410 4.640 0.000 0.000 0.191 90 D C 2.011 178.324 176.300 0.022 0.000 0.997 90 D CA 1.117 55.136 54.000 0.032 0.000 0.834 90 D CB -0.364 40.442 40.800 0.011 0.000 0.956 90 D HN 0.099 nan 8.370 nan 0.000 0.448 91 L N 0.307 121.529 121.223 -0.001 0.000 2.081 91 L HA -0.169 4.171 4.340 0.000 0.000 0.212 91 L C 2.059 178.953 176.870 0.040 0.000 1.080 91 L CA 1.444 56.275 54.840 -0.014 0.000 0.754 91 L CB -0.375 41.630 42.059 -0.090 0.000 0.893 91 L HN 0.053 nan 8.230 nan 0.000 0.433 92 L N -1.079 120.188 121.223 0.073 0.000 2.068 92 L HA -0.133 4.207 4.340 0.000 0.000 0.204 92 L C 2.513 179.418 176.870 0.058 0.000 1.076 92 L CA 1.371 56.258 54.840 0.080 0.000 0.753 92 L CB -0.646 41.476 42.059 0.105 0.000 0.910 92 L HN 0.349 nan 8.230 nan 0.000 0.439 93 E N 0.615 120.847 120.200 0.054 0.000 2.171 93 E HA -0.308 4.042 4.350 0.000 0.000 0.197 93 E C 1.816 178.438 176.600 0.036 0.000 0.997 93 E CA 1.809 58.235 56.400 0.043 0.000 0.810 93 E CB 0.013 29.736 29.700 0.039 0.000 0.738 93 E HN 0.457 nan 8.360 nan 0.000 0.467 94 N N -0.193 118.527 118.700 0.032 0.000 2.251 94 N HA -0.047 4.693 4.740 0.000 0.000 0.181 94 N C 1.690 177.220 175.510 0.034 0.000 1.019 94 N CA 1.453 54.520 53.050 0.028 0.000 0.862 94 N CB -0.186 38.315 38.487 0.023 0.000 0.992 94 N HN 0.197 nan 8.380 nan 0.000 0.429 95 A N 0.146 122.988 122.820 0.037 0.000 1.902 95 A HA -0.070 4.250 4.320 0.000 0.000 0.217 95 A C 2.277 179.873 177.584 0.020 0.000 1.181 95 A CA 1.651 53.706 52.037 0.031 0.000 0.623 95 A CB -0.932 18.093 19.000 0.043 0.000 0.818 95 A HN 0.201 nan 8.150 nan 0.000 0.443 96 V N -0.305 119.629 119.914 0.034 0.000 2.667 96 V HA -0.090 4.030 4.120 0.000 0.000 0.252 96 V C 2.675 178.799 176.094 0.050 0.000 1.065 96 V CA 1.591 63.914 62.300 0.039 0.000 1.083 96 V CB -1.052 30.799 31.823 0.046 0.000 0.692 96 V HN 0.621 nan 8.190 nan 0.000 0.468 97 G N 0.288 109.116 108.800 0.047 0.000 2.404 97 G HA2 -0.235 3.725 3.960 0.000 0.000 0.214 97 G HA3 -0.235 3.725 3.960 0.000 0.000 0.214 97 G C 1.337 176.287 174.900 0.084 0.000 1.189 97 G CA 0.934 46.067 45.100 0.055 0.000 0.789 97 G HN 0.592 nan 8.290 nan 0.000 0.533 98 N N 1.111 119.852 118.700 0.069 0.000 2.094 98 N HA -0.148 4.592 4.740 0.000 0.000 0.191 98 N C 2.540 178.112 175.510 0.103 0.000 1.023 98 N CA 0.874 53.977 53.050 0.088 0.000 0.857 98 N CB -0.170 38.340 38.487 0.039 0.000 1.013 98 N HN 0.375 nan 8.380 nan 0.000 0.426 99 A N 2.124 124.975 122.820 0.052 0.000 1.834 99 A HA -0.225 4.095 4.320 0.000 0.000 0.216 99 A C 1.809 179.527 177.584 0.224 0.000 1.203 99 A CA 1.773 53.845 52.037 0.059 0.000 0.621 99 A CB -0.740 18.259 19.000 -0.003 0.000 0.841 99 A HN 0.165 nan 8.150 nan 0.000 0.446 100 D N -1.189 119.315 120.400 0.174 0.000 2.157 100 D HA -0.242 4.398 4.640 0.000 0.000 0.191 100 D C 1.698 178.114 176.300 0.194 0.000 1.004 100 D CA 2.150 56.252 54.000 0.171 0.000 0.854 100 D CB -0.610 40.266 40.800 0.127 0.000 0.936 100 D HN 0.675 nan 8.370 nan 0.000 0.446 101 H N 0.737 119.860 119.070 0.090 0.000 2.518 101 H HA -0.017 4.539 4.556 0.000 0.000 0.289 101 H C 1.488 176.872 175.328 0.094 0.000 1.051 101 H CA 1.223 57.315 56.048 0.073 0.000 1.280 101 H CB 0.042 29.836 29.762 0.054 0.000 1.380 101 H HN 0.218 nan 8.280 nan 0.000 0.566 102 Q N -1.620 118.242 119.800 0.105 0.000 2.319 102 Q HA 0.203 4.543 4.340 0.000 0.000 0.202 102 Q C 1.170 177.195 176.000 0.041 0.000 0.896 102 Q CA 0.339 56.202 55.803 0.100 0.000 0.942 102 Q CB 1.062 30.010 28.738 0.351 0.000 1.083 102 Q HN 0.637 nan 8.270 nan 0.000 0.510 103 G N 0.211 109.042 108.800 0.052 0.000 2.238 103 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 103 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 103 G C -0.002 174.857 174.900 -0.069 0.000 0.996 103 G CA -0.494 44.565 45.100 -0.068 0.000 0.632 103 G HN 0.218 nan 8.290 nan 0.000 0.503 104 F N 1.596 121.545 119.950 -0.001 0.000 2.480 104 F HA 0.474 5.001 4.527 0.000 0.000 0.319 104 F C 0.969 176.778 175.800 0.014 0.000 1.230 104 F CA 0.291 58.295 58.000 0.006 0.000 1.285 104 F CB 0.388 39.392 39.000 0.008 0.000 1.208 104 F HN 0.020 nan 8.300 nan 0.000 0.579 105 D N 0.733 121.267 120.400 0.223 0.000 2.524 105 D HA 0.234 4.874 4.640 0.000 0.000 0.222 105 D C 1.111 177.489 176.300 0.129 0.000 1.142 105 D CA 0.044 54.123 54.000 0.132 0.000 0.973 105 D CB 0.276 41.129 40.800 0.088 0.000 1.025 105 D HN 0.550 nan 8.370 nan 0.000 0.519 106 G N 2.859 111.733 108.800 0.123 0.000 2.908 106 G HA2 -0.408 3.552 3.960 0.000 0.000 0.218 106 G HA3 -0.408 3.552 3.960 0.000 0.000 0.218 106 G C 1.198 176.135 174.900 0.062 0.000 1.311 106 G CA 1.132 46.281 45.100 0.081 0.000 0.787 106 G HN 0.611 nan 8.290 nan 0.000 0.700 107 E N 0.465 120.699 120.200 0.058 0.000 2.217 107 E HA -0.333 4.017 4.350 0.000 0.000 0.219 107 E C 2.718 179.346 176.600 0.047 0.000 1.070 107 E CA 1.305 57.735 56.400 0.050 0.000 0.889 107 E CB -0.409 29.320 29.700 0.048 0.000 0.768 107 E HN 0.470 nan 8.360 nan 0.000 0.465 108 A N 0.544 123.396 122.820 0.053 0.000 2.168 108 A HA -0.011 4.309 4.320 0.000 0.000 0.215 108 A C 1.232 178.846 177.584 0.050 0.000 1.152 108 A CA 0.306 52.373 52.037 0.050 0.000 0.716 108 A CB -0.233 18.799 19.000 0.054 0.000 0.794 108 A HN 0.117 nan 8.150 nan 0.000 0.465 109 M N 0.526 120.156 119.600 0.050 0.000 2.241 109 M HA 0.156 4.636 4.480 0.000 0.000 0.335 109 M C -0.073 176.240 176.300 0.022 0.000 1.122 109 M CA 0.166 55.488 55.300 0.036 0.000 1.164 109 M CB 0.971 33.577 32.600 0.010 0.000 1.459 109 M HN 0.141 nan 8.290 nan 0.000 0.461 110 T N 2.840 117.405 114.554 0.017 0.000 2.909 110 T HA 0.401 4.751 4.350 0.000 0.000 0.289 110 T C 0.285 174.993 174.700 0.012 0.000 1.005 110 T CA -0.503 61.605 62.100 0.013 0.000 1.084 110 T CB 0.521 69.397 68.868 0.014 0.000 0.975 110 T HN 0.454 nan 8.240 nan 0.000 0.509 111 I N 3.263 123.841 120.570 0.013 0.000 2.227 111 I HA 0.113 4.283 4.170 0.000 0.000 0.297 111 I C 1.788 177.925 176.117 0.034 0.000 1.173 111 I CA -0.103 61.212 61.300 0.024 0.000 1.356 111 I CB 0.220 38.230 38.000 0.016 0.000 1.485 111 I HN 0.731 nan 8.210 nan 0.000 0.604 112 K N 4.740 125.171 120.400 0.051 0.000 2.103 112 K HA -0.151 4.169 4.320 0.000 0.000 0.207 112 K C 0.616 177.303 176.600 0.147 0.000 1.048 112 K CA 1.437 57.768 56.287 0.073 0.000 0.930 112 K CB 0.257 32.794 32.500 0.062 0.000 0.716 112 K HN 0.549 nan 8.250 nan 0.000 0.444 113 H N -1.019 118.075 119.070 0.041 0.000 3.029 113 H HA 0.361 4.917 4.556 0.000 0.000 0.358 113 H C -2.174 173.212 175.328 0.096 0.000 1.129 113 H CA -0.677 55.410 56.048 0.065 0.000 1.230 113 H CB 1.941 31.750 29.762 0.078 0.000 1.827 113 H HN -0.036 nan 8.280 nan 0.000 0.530 114 V N 3.602 123.205 119.914 -0.518 0.000 2.924 114 V HA 0.802 4.922 4.120 0.000 0.000 0.300 114 V C -1.885 174.017 176.094 -0.321 0.000 1.227 114 V CA 0.343 62.491 62.300 -0.254 0.000 0.954 114 V CB 1.377 33.196 31.823 -0.007 0.000 1.055 114 V HN 1.131 nan 8.190 nan 0.000 0.429 115 A N 4.857 127.623 122.820 -0.089 0.000 2.555 115 A HA 0.974 5.294 4.320 0.000 0.000 0.297 115 A C -0.618 177.094 177.584 0.214 0.000 1.060 115 A CA -0.048 51.996 52.037 0.012 0.000 0.710 115 A CB 1.591 20.588 19.000 -0.005 0.000 1.282 115 A HN 2.330 nan 8.150 nan 0.000 0.399 116 A N 1.635 124.550 122.820 0.158 0.000 2.312 116 A HA 0.816 5.136 4.320 0.000 0.000 0.326 116 A C -0.743 177.074 177.584 0.388 0.000 1.172 116 A CA -0.323 51.931 52.037 0.362 0.000 0.821 116 A CB 0.314 19.553 19.000 0.398 0.000 1.166 116 A HN 0.990 nan 8.150 nan 0.000 0.493 117 H N 0.418 119.627 119.070 0.231 0.000 2.667 117 H HA 0.415 4.971 4.556 0.000 0.000 0.353 117 H C -0.506 174.536 175.328 -0.476 0.000 1.072 117 H CA -0.730 55.311 56.048 -0.011 0.000 1.214 117 H CB 1.472 31.216 29.762 -0.029 0.000 1.600 117 H HN 0.662 nan 8.280 nan 0.000 0.527 118 K N 2.656 122.455 120.400 -1.001 0.000 2.315 118 K HA 0.169 4.489 4.320 0.000 0.000 0.291 118 K C -0.077 176.295 176.600 -0.381 0.000 1.074 118 K CA -0.125 55.618 56.287 -0.906 0.000 0.936 118 K CB 0.259 32.092 32.500 -1.112 0.000 1.049 118 K HN 0.458 nan 8.250 nan 0.000 0.471 119 V N 3.307 123.073 119.914 -0.247 0.000 3.623 119 V HA 0.185 4.305 4.120 0.000 0.000 0.271 119 V C 0.828 176.843 176.094 -0.131 0.000 1.248 119 V CA 0.669 62.877 62.300 -0.154 0.000 1.156 119 V CB -0.714 31.036 31.823 -0.121 0.000 0.870 119 V HN 1.069 nan 8.190 nan 0.000 0.453 120 G N 0.089 108.796 108.800 -0.154 0.000 2.361 120 G HA2 0.091 4.051 3.960 0.000 0.000 0.331 120 G HA3 0.091 4.051 3.960 0.000 0.000 0.331 120 G C -1.293 173.546 174.900 -0.101 0.000 1.324 120 G CA -0.886 44.148 45.100 -0.111 0.000 0.984 120 G HN 0.214 nan 8.290 nan 0.000 0.586 121 E N -0.455 119.701 120.200 -0.073 0.000 2.227 121 E HA 0.467 4.817 4.350 0.000 0.000 0.268 121 E C -0.429 176.148 176.600 -0.038 0.000 0.907 121 E CA -0.783 55.582 56.400 -0.059 0.000 0.786 121 E CB 2.490 32.159 29.700 -0.052 0.000 1.191 121 E HN 0.532 nan 8.360 nan 0.000 0.411 122 Q N 3.112 122.894 119.800 -0.029 0.000 2.503 122 Q HA 0.088 4.428 4.340 0.000 0.000 0.227 122 Q C -0.675 175.330 176.000 0.007 0.000 1.109 122 Q CA -0.330 55.466 55.803 -0.011 0.000 0.922 122 Q CB 0.411 29.144 28.738 -0.008 0.000 1.249 122 Q HN 0.435 nan 8.270 nan 0.000 0.530 123 Q N 1.231 121.037 119.800 0.011 0.000 2.326 123 Q HA 0.222 4.562 4.340 0.000 0.000 0.314 123 Q C -0.084 175.951 176.000 0.059 0.000 1.091 123 Q CA 0.767 56.589 55.803 0.031 0.000 0.974 123 Q CB 0.641 29.393 28.738 0.023 0.000 1.220 123 Q HN 0.732 nan 8.270 nan 0.000 0.398 124 G N 1.055 109.915 108.800 0.099 0.000 2.718 124 G HA2 0.531 4.491 3.960 0.000 0.000 0.295 124 G HA3 0.531 4.491 3.960 0.000 0.000 0.295 124 G C -1.670 173.326 174.900 0.160 0.000 1.421 124 G CA -0.718 44.464 45.100 0.137 0.000 0.902 124 G HN 0.348 nan 8.290 nan 0.000 0.501 125 R N -0.164 120.390 120.500 0.091 0.000 2.664 125 R HA 0.736 5.076 4.340 0.000 0.000 0.286 125 R C -0.750 175.516 176.300 -0.057 0.000 0.967 125 R CA -0.931 55.200 56.100 0.052 0.000 0.933 125 R CB 1.609 31.917 30.300 0.014 0.000 1.146 125 R HN 0.455 nan 8.270 nan 0.000 0.468 126 K N 3.899 124.247 120.400 -0.086 0.000 2.535 126 K HA 0.497 4.817 4.320 0.000 0.000 0.253 126 K C -2.711 173.776 176.600 -0.189 0.000 0.953 126 K CA -2.293 53.809 56.287 -0.308 0.000 0.863 126 K CB 1.518 33.679 32.500 -0.566 0.000 1.111 126 K HN 0.291 nan 8.250 nan 0.000 0.431 127 P HA 0.105 nan 4.420 nan 0.000 0.265 127 P C -0.775 176.459 177.300 -0.109 0.000 1.193 127 P CA -0.044 62.986 63.100 -0.117 0.000 0.765 127 P CB 0.597 32.229 31.700 -0.114 0.000 0.823 128 R N 1.620 122.083 120.500 -0.063 0.000 2.905 128 R HA 0.742 5.082 4.340 0.000 0.000 0.260 128 R C -0.295 175.987 176.300 -0.029 0.000 1.086 128 R CA -1.206 54.868 56.100 -0.043 0.000 0.978 128 R CB 1.116 31.406 30.300 -0.017 0.000 1.215 128 R HN 0.445 nan 8.270 nan 0.000 0.480 129 A N 1.098 123.907 122.820 -0.019 0.000 2.386 129 A HA 0.331 4.651 4.320 0.000 0.000 0.246 129 A C 0.648 178.227 177.584 -0.009 0.000 1.089 129 A CA 0.028 52.057 52.037 -0.013 0.000 0.790 129 A CB -0.006 18.989 19.000 -0.007 0.000 1.042 129 A HN 0.817 nan 8.150 nan 0.000 0.497 130 M N -1.074 118.521 119.600 -0.008 0.000 2.908 130 M HA -0.194 4.286 4.480 0.000 0.000 0.191 130 M C 0.939 177.235 176.300 -0.007 0.000 0.619 130 M CA 1.435 56.732 55.300 -0.005 0.000 0.709 130 M CB -2.780 29.820 32.600 -0.001 0.000 2.554 130 M HN 2.483 nan 8.290 nan 0.000 0.356 131 G N 1.430 110.223 108.800 -0.011 0.000 2.298 131 G HA2 -0.266 3.694 3.960 0.000 0.000 0.287 131 G HA3 -0.266 3.694 3.960 0.000 0.000 0.287 131 G C -0.002 174.892 174.900 -0.011 0.000 1.075 131 G CA 0.855 45.947 45.100 -0.013 0.000 0.960 131 G HN 0.896 nan 8.290 nan 0.000 0.502 132 R N -0.372 120.121 120.500 -0.011 0.000 2.837 132 R HA 0.841 5.182 4.340 0.000 0.000 0.271 132 R C -0.638 175.655 176.300 -0.010 0.000 0.993 132 R CA -0.262 55.835 56.100 -0.006 0.000 0.931 132 R CB 1.679 31.980 30.300 0.001 0.000 1.206 132 R HN 1.003 nan 8.270 nan 0.000 0.474 133 A N 1.466 124.283 122.820 -0.004 0.000 2.356 133 A HA 0.524 4.844 4.320 0.000 0.000 0.310 133 A C -1.004 176.593 177.584 0.022 0.000 1.075 133 A CA -0.675 51.359 52.037 -0.005 0.000 0.746 133 A CB 1.588 20.581 19.000 -0.012 0.000 1.221 133 A HN 0.794 nan 8.150 nan 0.000 0.443 134 S N 1.583 117.308 115.700 0.042 0.000 2.501 134 S HA 0.783 5.253 4.470 0.000 0.000 0.301 134 S C 0.386 175.069 174.600 0.139 0.000 1.096 134 S CA -0.108 58.144 58.200 0.086 0.000 1.063 134 S CB 1.517 64.782 63.200 0.109 0.000 1.042 134 S HN 2.040 nan 8.310 nan 0.000 0.494 135 A N 2.339 125.235 122.820 0.126 0.000 2.615 135 A HA 0.272 4.592 4.320 0.000 0.000 0.230 135 A C -0.114 177.638 177.584 0.280 0.000 1.062 135 A CA -0.015 52.110 52.037 0.147 0.000 0.758 135 A CB -0.143 18.908 19.000 0.085 0.000 0.995 135 A HN 1.152 nan 8.150 nan 0.000 0.511 136 W N 3.519 124.816 121.300 -0.005 0.000 1.582 136 W HA 0.164 4.824 4.660 0.000 0.000 0.315 136 W C -1.295 175.220 176.519 -0.008 0.000 0.995 136 W CA -0.790 56.553 57.345 -0.005 0.000 1.145 136 W CB 0.389 29.847 29.460 -0.003 0.000 1.208 136 W HN 0.858 nan 8.180 nan 0.000 0.346 137 N N 1.438 120.132 118.700 -0.009 0.000 2.482 137 N HA 0.441 5.182 4.740 0.000 0.000 0.279 137 N C -0.451 174.998 175.510 -0.101 0.000 1.182 137 N CA -0.286 52.748 53.050 -0.027 0.000 0.969 137 N CB 1.711 40.185 38.487 -0.022 0.000 1.201 137 N HN -0.075 nan 8.380 nan 0.000 0.523 138 S N 0.995 116.660 115.700 -0.059 0.000 2.454 138 S HA 0.477 4.947 4.470 0.000 0.000 0.306 138 S C -2.550 172.009 174.600 -0.069 0.000 1.100 138 S CA -1.128 57.029 58.200 -0.070 0.000 1.087 138 S CB 1.804 64.984 63.200 -0.034 0.000 1.019 138 S HN 0.332 nan 8.310 nan 0.000 0.480 139 P HA 0.236 nan 4.420 nan 0.000 0.276 139 P C -0.987 176.269 177.300 -0.073 0.000 1.230 139 P CA -0.338 62.714 63.100 -0.079 0.000 0.776 139 P CB 0.356 32.018 31.700 -0.064 0.000 0.888 140 Q N 1.511 121.253 119.800 -0.095 0.000 2.368 140 Q HA 0.454 4.794 4.340 0.000 0.000 0.263 140 Q C -0.863 175.065 176.000 -0.121 0.000 1.009 140 Q CA -0.778 54.972 55.803 -0.088 0.000 0.818 140 Q CB 1.560 30.250 28.738 -0.080 0.000 1.239 140 Q HN 0.197 nan 8.270 nan 0.000 0.464 141 V N 1.944 121.806 119.914 -0.087 0.000 2.667 141 V HA 0.444 4.564 4.120 0.000 0.000 0.308 141 V C -0.529 175.523 176.094 -0.069 0.000 1.048 141 V CA -0.712 61.540 62.300 -0.080 0.000 0.928 141 V CB 2.167 34.001 31.823 0.020 0.000 1.004 141 V HN 0.673 nan 8.190 nan 0.000 0.444 142 D N 0.920 121.288 120.400 -0.055 0.000 2.433 142 D HA 0.768 5.408 4.640 0.000 0.000 0.236 142 D C -1.208 175.090 176.300 -0.003 0.000 1.026 142 D CA -0.066 53.889 54.000 -0.074 0.000 0.884 142 D CB 2.301 43.026 40.800 -0.125 0.000 1.384 142 D HN 0.511 nan 8.370 nan 0.000 0.477 143 V N 0.481 120.358 119.914 -0.062 0.000 2.924 143 V HA 0.463 4.583 4.120 0.000 0.000 0.300 143 V C -1.760 174.294 176.094 -0.066 0.000 1.227 143 V CA -0.670 61.632 62.300 0.004 0.000 0.954 143 V CB 1.945 33.725 31.823 -0.072 0.000 1.055 143 V HN 0.637 nan 8.190 nan 0.000 0.429 144 E N 5.743 125.947 120.200 0.006 0.000 2.212 144 E HA 0.769 5.119 4.350 0.000 0.000 0.270 144 E C -1.473 175.210 176.600 0.138 0.000 0.956 144 E CA -1.025 55.376 56.400 0.002 0.000 0.825 144 E CB 2.822 32.521 29.700 -0.001 0.000 1.167 144 E HN 0.585 nan 8.360 nan 0.000 0.400 145 L N 2.127 123.489 121.223 0.231 0.000 2.464 145 L HA 0.518 4.858 4.340 0.000 0.000 0.266 145 L C -1.839 175.183 176.870 0.254 0.000 0.965 145 L CA -0.649 54.317 54.840 0.211 0.000 0.833 145 L CB 1.820 43.962 42.059 0.139 0.000 1.296 145 L HN 0.730 nan 8.230 nan 0.000 0.405 146 I N 6.034 126.726 120.570 0.204 0.000 2.468 146 I HA 0.396 4.566 4.170 0.000 0.000 0.284 146 I C -0.819 175.324 176.117 0.044 0.000 1.038 146 I CA -0.461 60.908 61.300 0.115 0.000 1.083 146 I CB 1.690 39.775 38.000 0.142 0.000 1.223 146 I HN 0.450 nan 8.210 nan 0.000 0.443 147 L N 5.752 126.957 121.223 -0.030 0.000 2.360 147 L HA 0.599 4.939 4.340 0.000 0.000 0.271 147 L C -0.086 176.721 176.870 -0.103 0.000 1.057 147 L CA -0.373 54.432 54.840 -0.059 0.000 0.803 147 L CB 1.615 43.620 42.059 -0.090 0.000 1.207 147 L HN 0.602 nan 8.230 nan 0.000 0.445 148 E N 1.136 121.301 120.200 -0.059 0.000 2.356 148 E HA 0.241 4.591 4.350 0.000 0.000 0.275 148 E C -1.255 175.356 176.600 0.020 0.000 0.904 148 E CA -0.731 55.647 56.400 -0.037 0.000 0.757 148 E CB 1.792 31.490 29.700 -0.004 0.000 1.232 148 E HN 0.521 nan 8.360 nan 0.000 0.442 149 E N 3.400 123.653 120.200 0.087 0.000 2.465 149 E HA 0.079 4.429 4.350 0.000 0.000 0.260 149 E C -2.057 174.588 176.600 0.075 0.000 0.980 149 E CA -1.156 55.325 56.400 0.135 0.000 0.927 149 E CB 0.371 30.184 29.700 0.189 0.000 0.934 149 E HN 0.320 nan 8.360 nan 0.000 0.459 150 P HA 0.073 nan 4.420 nan 0.000 0.272 150 P C -0.314 177.007 177.300 0.035 0.000 1.248 150 P CA 0.485 63.609 63.100 0.041 0.000 0.799 150 P CB 0.500 32.222 31.700 0.038 0.000 0.997 151 E N 0.000 120.215 120.200 0.026 0.000 2.725 151 E HA 0.000 4.350 4.350 0.000 0.000 0.291 151 E CA 0.000 nan 56.400 nan 0.000 0.976 151 E CB 0.000 nan 29.700 nan 0.000 0.812 151 E HN 0.000 nan 8.360 nan 0.000 0.440