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 1fl5_1_A DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPLS LPVSLGDQAS IScRSSQNGN TYLEWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYYcFQ GSHVPRTFGG DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX SIVHS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.618 176.600 0.030 0.000 1.382 1 E CA 0.000 56.410 56.400 0.017 0.000 0.976 1 E CB 0.000 29.706 29.700 0.010 0.000 0.812 2 L N 3.544 124.795 121.223 0.047 0.000 2.543 2 L HA 0.095 4.436 4.340 0.001 0.000 0.285 2 L C -0.835 176.050 176.870 0.026 0.000 1.236 2 L CA 0.244 55.117 54.840 0.054 0.000 0.871 2 L CB 0.571 42.683 42.059 0.088 0.000 1.121 2 L HN -0.108 nan 8.230 nan 0.000 0.501 3 V N 5.919 125.848 119.914 0.024 0.000 2.686 3 V HA 0.408 4.528 4.120 0.001 0.000 0.306 3 V C -0.260 175.848 176.094 0.023 0.000 1.065 3 V CA -0.706 61.609 62.300 0.025 0.000 0.894 3 V CB 1.841 33.685 31.823 0.035 0.000 1.004 3 V HN 0.652 nan 8.190 nan 0.000 0.424 4 M N 3.315 122.930 119.600 0.025 0.000 2.066 4 M HA 0.407 4.887 4.480 0.001 0.000 0.340 4 M C -0.186 176.157 176.300 0.071 0.000 1.053 4 M CA -0.135 55.184 55.300 0.033 0.000 0.983 4 M CB 1.164 33.766 32.600 0.004 0.000 1.520 4 M HN 0.576 nan 8.290 nan 0.000 0.428 5 T N 3.500 118.102 114.554 0.081 0.000 2.753 5 T HA 0.367 4.717 4.350 0.001 0.000 0.297 5 T C -0.059 174.713 174.700 0.120 0.000 0.981 5 T CA -0.404 61.751 62.100 0.093 0.000 0.956 5 T CB 1.006 69.921 68.868 0.079 0.000 0.936 5 T HN 0.551 nan 8.240 nan 0.000 0.463 6 Q N 2.988 122.868 119.800 0.134 0.000 2.316 6 Q HA 0.598 4.939 4.340 0.001 0.000 0.264 6 Q C -0.728 175.354 176.000 0.137 0.000 0.987 6 Q CA -0.662 55.243 55.803 0.170 0.000 0.852 6 Q CB 1.032 29.893 28.738 0.204 0.000 1.287 6 Q HN 0.775 nan 8.270 nan 0.000 0.448 7 T N 1.052 115.687 114.554 0.135 0.000 2.900 7 T HA 0.666 5.017 4.350 0.001 0.000 0.303 7 T C -2.846 171.903 174.700 0.081 0.000 1.142 7 T CA -1.713 60.443 62.100 0.093 0.000 1.007 7 T CB 1.815 70.727 68.868 0.074 0.000 1.156 7 T HN 0.435 nan 8.240 nan 0.000 0.490 8 P HA 0.215 nan 4.420 nan 0.000 0.281 8 P C 0.849 178.177 177.300 0.046 0.000 1.249 8 P CA -0.786 62.340 63.100 0.044 0.000 0.810 8 P CB 1.081 32.798 31.700 0.028 0.000 1.008 9 L N 0.683 121.933 121.223 0.045 0.000 2.079 9 L HA -0.042 4.299 4.340 0.001 0.000 0.210 9 L C 0.892 177.783 176.870 0.036 0.000 1.081 9 L CA 2.094 56.959 54.840 0.041 0.000 0.752 9 L CB -0.703 41.381 42.059 0.042 0.000 0.896 9 L HN 0.450 nan 8.230 nan 0.000 0.433 10 S N -1.287 114.436 115.700 0.037 0.000 2.548 10 S HA 0.567 5.037 4.470 0.001 0.000 0.286 10 S C -0.942 173.679 174.600 0.035 0.000 1.098 10 S CA -0.627 57.598 58.200 0.042 0.000 0.930 10 S CB 1.666 64.894 63.200 0.046 0.000 1.070 10 S HN 0.162 nan 8.310 nan 0.000 0.480 11 L N 5.029 126.274 121.223 0.036 0.000 2.573 11 L HA 0.500 4.840 4.340 0.001 0.000 0.260 11 L C -2.821 174.065 176.870 0.027 0.000 0.997 11 L CA -1.694 53.157 54.840 0.018 0.000 0.890 11 L CB 2.090 44.139 42.059 -0.017 0.000 1.179 11 L HN 0.462 nan 8.230 nan 0.000 0.439 12 P HA 0.440 nan 4.420 nan 0.000 0.278 12 P C -1.424 175.895 177.300 0.032 0.000 1.238 12 P CA -0.247 62.892 63.100 0.065 0.000 0.794 12 P CB 1.543 33.300 31.700 0.096 0.000 0.955 13 V N -1.414 118.515 119.914 0.026 0.000 3.036 13 V HA 0.522 4.642 4.120 0.001 0.000 0.288 13 V C -0.476 175.611 176.094 -0.012 0.000 1.407 13 V CA -1.002 61.294 62.300 -0.006 0.000 0.983 13 V CB 1.259 33.059 31.823 -0.038 0.000 1.128 13 V HN 0.557 nan 8.190 nan 0.000 0.439 14 S N 3.598 119.283 115.700 -0.026 0.000 2.669 14 S HA 0.724 5.194 4.470 0.001 0.000 0.270 14 S C 0.171 174.743 174.600 -0.047 0.000 1.225 14 S CA -0.823 57.352 58.200 -0.042 0.000 0.991 14 S CB 1.046 64.219 63.200 -0.045 0.000 0.987 14 S HN 0.873 nan 8.310 nan 0.000 0.552 15 L N 1.412 122.605 121.223 -0.051 0.000 2.536 15 L HA 0.122 4.463 4.340 0.001 0.000 0.294 15 L C 1.899 178.740 176.870 -0.048 0.000 1.257 15 L CA 2.028 56.840 54.840 -0.047 0.000 0.850 15 L CB -0.976 41.057 42.059 -0.045 0.000 1.105 15 L HN 1.281 nan 8.230 nan 0.000 0.517 16 G N 2.045 110.815 108.800 -0.051 0.000 2.228 16 G HA2 -0.279 3.681 3.960 0.001 0.000 0.270 16 G HA3 -0.279 3.681 3.960 0.001 0.000 0.270 16 G C 0.316 175.178 174.900 -0.063 0.000 0.976 16 G CA 0.601 45.669 45.100 -0.053 0.000 0.636 16 G HN 0.627 nan 8.290 nan 0.000 0.542 17 D N -0.320 120.040 120.400 -0.067 0.000 2.451 17 D HA 0.536 5.176 4.640 0.001 0.000 0.259 17 D C 0.625 176.866 176.300 -0.098 0.000 1.201 17 D CA -0.092 53.865 54.000 -0.072 0.000 1.028 17 D CB 0.424 41.187 40.800 -0.060 0.000 1.095 17 D HN 0.415 nan 8.370 nan 0.000 0.539 18 Q N -0.111 119.631 119.800 -0.097 0.000 2.293 18 Q HA 0.636 4.976 4.340 0.001 0.000 0.261 18 Q C -1.728 174.195 176.000 -0.129 0.000 0.960 18 Q CA -0.875 54.854 55.803 -0.124 0.000 0.882 18 Q CB 1.409 30.084 28.738 -0.106 0.000 1.275 18 Q HN 0.438 nan 8.270 nan 0.000 0.445 19 A N 2.598 125.312 122.820 -0.176 0.000 2.350 19 A HA 0.744 5.064 4.320 0.001 0.000 0.324 19 A C -0.991 176.467 177.584 -0.211 0.000 1.118 19 A CA -0.448 51.479 52.037 -0.183 0.000 0.783 19 A CB 1.698 20.562 19.000 -0.227 0.000 1.236 19 A HN 0.795 nan 8.150 nan 0.000 0.457 20 S N 1.401 116.996 115.700 -0.175 0.000 2.547 20 S HA 0.812 5.283 4.470 0.001 0.000 0.281 20 S C -0.866 173.638 174.600 -0.160 0.000 1.118 20 S CA -0.518 57.576 58.200 -0.177 0.000 0.947 20 S CB 0.879 64.011 63.200 -0.114 0.000 1.053 20 S HN 0.592 nan 8.310 nan 0.000 0.482 21 I N 2.035 122.483 120.570 -0.203 0.000 2.569 21 I HA 0.499 4.669 4.170 0.001 0.000 0.296 21 I C -0.167 175.969 176.117 0.030 0.000 1.028 21 I CA -0.641 60.592 61.300 -0.111 0.000 1.082 21 I CB 2.466 40.349 38.000 -0.194 0.000 1.264 21 I HN 0.613 nan 8.210 nan 0.000 0.429 22 S N 3.320 119.112 115.700 0.154 0.000 2.537 22 S HA 0.553 5.023 4.470 0.001 0.000 0.301 22 S C -1.114 173.695 174.600 0.347 0.000 1.092 22 S CA -0.559 57.784 58.200 0.238 0.000 1.048 22 S CB 1.911 65.193 63.200 0.136 0.000 1.053 22 S HN 0.733 nan 8.310 nan 0.000 0.501 23 c N 3.598 122.426 118.600 0.380 0.000 2.679 23 c HA 0.691 5.262 4.570 0.001 0.000 0.354 23 c C -1.134 173.125 174.090 0.283 0.000 1.067 23 c CA -0.583 55.934 56.329 0.313 0.000 1.317 23 c CB -0.247 42.429 42.510 0.277 0.000 1.843 23 c HN 0.927 nan 8.230 nan 0.000 0.459 24 R N 2.886 123.499 120.500 0.187 0.000 2.589 24 R HA 0.747 5.088 4.340 0.001 0.000 0.293 24 R C -0.219 176.157 176.300 0.127 0.000 0.963 24 R CA -0.074 56.118 56.100 0.154 0.000 0.905 24 R CB 1.908 32.263 30.300 0.091 0.000 1.144 24 R HN 0.843 nan 8.270 nan 0.000 0.459 25 S N -0.482 115.297 115.700 0.132 0.000 2.472 25 S HA 0.196 4.667 4.470 0.001 0.000 0.303 25 S C 0.801 175.440 174.600 0.064 0.000 1.099 25 S CA -0.480 57.770 58.200 0.083 0.000 1.077 25 S CB 1.777 65.024 63.200 0.079 0.000 1.031 25 S HN 0.625 nan 8.310 nan 0.000 0.487 26 S N 1.314 117.043 115.700 0.049 0.000 2.465 26 S HA -0.119 4.352 4.470 0.001 0.000 0.241 26 S C 0.718 175.348 174.600 0.049 0.000 1.000 26 S CA 0.889 59.116 58.200 0.045 0.000 0.964 26 S CB -0.803 62.421 63.200 0.040 0.000 0.763 26 S HN 0.956 nan 8.310 nan 0.000 0.512 27 Q N 0.174 120.012 119.800 0.062 0.000 2.885 27 Q HA 0.332 4.672 4.340 0.001 0.000 0.353 27 Q C -0.161 175.893 176.000 0.091 0.000 0.784 27 Q CA -0.518 55.332 55.803 0.079 0.000 0.840 27 Q CB -0.453 28.347 28.738 0.102 0.000 1.306 27 Q HN 0.275 nan 8.270 nan 0.000 0.510 28 N N -0.731 118.024 118.700 0.091 0.000 2.371 28 N HA -0.334 4.407 4.740 0.001 0.000 0.235 28 N C 0.912 176.442 175.510 0.034 0.000 1.326 28 N CA 1.371 54.458 53.050 0.063 0.000 0.785 28 N CB -1.274 37.258 38.487 0.075 0.000 1.235 28 N HN 1.163 nan 8.380 nan 0.000 0.598 29 G N -1.820 107.000 108.800 0.033 0.000 2.159 29 G HA2 -0.333 3.628 3.960 0.001 0.000 0.256 29 G HA3 -0.333 3.628 3.960 0.001 0.000 0.256 29 G C -0.421 174.454 174.900 -0.042 0.000 0.977 29 G CA 0.169 45.273 45.100 0.006 0.000 0.652 29 G HN 0.549 nan 8.290 nan 0.000 0.531 30 N N 1.099 119.738 118.700 -0.103 0.000 2.434 30 N HA 0.442 5.183 4.740 0.001 0.000 0.272 30 N C -0.513 174.714 175.510 -0.472 0.000 1.040 30 N CA 0.313 53.164 53.050 -0.333 0.000 0.956 30 N CB 1.276 39.450 38.487 -0.523 0.000 1.108 30 N HN 0.126 nan 8.380 nan 0.000 0.481 31 T N 3.145 117.464 114.554 -0.392 0.000 2.821 31 T HA 0.225 4.575 4.350 0.001 0.000 0.307 31 T C -0.156 174.335 174.700 -0.349 0.000 1.034 31 T CA -0.351 61.587 62.100 -0.270 0.000 0.953 31 T CB -0.047 68.807 68.868 -0.023 0.000 0.968 31 T HN 0.230 nan 8.240 nan 0.000 0.462 32 Y N 3.560 123.798 120.300 -0.103 0.000 2.735 32 Y HA 0.329 4.879 4.550 0.000 0.000 0.354 32 Y C 0.251 176.018 175.900 -0.221 0.000 1.288 32 Y CA -1.119 56.899 58.100 -0.135 0.000 1.836 32 Y CB -0.058 38.319 38.460 -0.138 0.000 1.920 32 Y HN 0.354 nan 8.280 nan 0.000 0.438 33 L N 2.697 123.803 121.223 -0.195 0.000 2.298 33 L HA 0.501 4.841 4.340 0.001 0.000 0.284 33 L C -0.589 176.102 176.870 -0.298 0.000 1.013 33 L CA -0.376 54.205 54.840 -0.432 0.000 0.824 33 L CB 1.259 42.736 42.059 -0.970 0.000 1.221 33 L HN 0.443 nan 8.230 nan 0.000 0.418 34 E N 3.754 123.804 120.200 -0.249 0.000 2.243 34 E HA 0.502 4.852 4.350 0.001 0.000 0.260 34 E C -1.736 174.595 176.600 -0.448 0.000 0.985 34 E CA -0.168 56.097 56.400 -0.225 0.000 0.858 34 E CB 1.705 31.354 29.700 -0.084 0.000 1.210 34 E HN 0.467 nan 8.360 nan 0.000 0.411 35 W N 0.782 121.977 121.300 -0.174 0.000 2.781 35 W HA 0.435 5.096 4.660 0.001 0.000 0.333 35 W C -1.229 175.107 176.519 -0.305 0.000 1.047 35 W CA -0.487 56.831 57.345 -0.045 0.000 1.236 35 W CB 1.024 30.539 29.460 0.092 0.000 1.394 35 W HN 0.424 nan 8.180 nan 0.000 0.466 36 Y N 2.898 123.465 120.300 0.445 0.000 2.524 36 Y HA 0.684 5.234 4.550 0.000 0.000 0.344 36 Y C -0.559 175.456 175.900 0.192 0.000 1.012 36 Y CA -1.396 56.854 58.100 0.251 0.000 1.068 36 Y CB 1.781 40.356 38.460 0.192 0.000 1.249 36 Y HN 0.170 nan 8.280 nan 0.000 0.468 37 L N 2.759 124.071 121.223 0.149 0.000 2.381 37 L HA 0.519 4.859 4.340 0.001 0.000 0.274 37 L C -1.101 175.747 176.870 -0.037 0.000 0.988 37 L CA -0.667 54.083 54.840 -0.151 0.000 0.824 37 L CB 1.881 43.738 42.059 -0.338 0.000 1.263 37 L HN 0.741 nan 8.230 nan 0.000 0.410 38 Q N 4.458 124.248 119.800 -0.016 0.000 2.357 38 Q HA 0.430 4.770 4.340 0.001 0.000 0.266 38 Q C -1.155 174.842 176.000 -0.005 0.000 1.021 38 Q CA -0.602 55.208 55.803 0.012 0.000 0.784 38 Q CB 1.089 29.863 28.738 0.059 0.000 1.243 38 Q HN 0.647 nan 8.270 nan 0.000 0.465 39 K N 4.130 124.521 120.400 -0.015 0.000 2.144 39 K HA 0.375 4.696 4.320 0.001 0.000 0.270 39 K C -2.435 174.169 176.600 0.008 0.000 1.005 39 K CA -1.900 54.386 56.287 -0.001 0.000 0.932 39 K CB 0.685 33.185 32.500 -0.000 0.000 1.021 39 K HN 0.451 nan 8.250 nan 0.000 0.462 40 P HA -0.131 nan 4.420 nan 0.000 0.260 40 P C 0.581 177.884 177.300 0.004 0.000 1.172 40 P CA 1.081 64.190 63.100 0.015 0.000 0.760 40 P CB 0.269 31.980 31.700 0.018 0.000 0.773 41 G N 1.684 110.484 108.800 -0.000 0.000 2.212 41 G HA2 -0.274 3.687 3.960 0.001 0.000 0.266 41 G HA3 -0.274 3.687 3.960 0.001 0.000 0.266 41 G C 0.142 175.033 174.900 -0.014 0.000 0.978 41 G CA 0.014 45.109 45.100 -0.007 0.000 0.632 41 G HN 0.581 nan 8.290 nan 0.000 0.537 42 Q N -0.139 119.651 119.800 -0.015 0.000 2.333 42 Q HA 0.691 5.031 4.340 0.001 0.000 0.266 42 Q C 0.005 175.983 176.000 -0.036 0.000 1.053 42 Q CA -0.511 55.279 55.803 -0.021 0.000 0.890 42 Q CB 1.508 30.237 28.738 -0.014 0.000 1.337 42 Q HN 0.232 nan 8.270 nan 0.000 0.474 43 S N 1.358 117.034 115.700 -0.041 0.000 2.617 43 S HA 0.358 4.828 4.470 0.001 0.000 0.269 43 S C -2.260 172.304 174.600 -0.060 0.000 1.292 43 S CA -0.976 57.185 58.200 -0.064 0.000 1.010 43 S CB 0.413 63.577 63.200 -0.059 0.000 0.944 43 S HN 0.342 nan 8.310 nan 0.000 0.536 44 P HA 0.208 nan 4.420 nan 0.000 0.272 44 P C -0.851 176.456 177.300 0.012 0.000 1.230 44 P CA -0.348 62.713 63.100 -0.064 0.000 0.788 44 P CB 0.320 31.899 31.700 -0.201 0.000 0.949 45 K N 1.281 121.741 120.400 0.101 0.000 2.468 45 K HA 0.542 4.862 4.320 0.001 0.000 0.252 45 K C -1.218 175.496 176.600 0.190 0.000 0.932 45 K CA -1.156 55.200 56.287 0.115 0.000 0.794 45 K CB 1.353 33.888 32.500 0.060 0.000 1.241 45 K HN 0.168 nan 8.250 nan 0.000 0.428 46 L N 3.902 125.187 121.223 0.103 0.000 2.410 46 L HA 0.159 4.500 4.340 0.001 0.000 0.273 46 L C -0.051 176.782 176.870 -0.062 0.000 1.152 46 L CA 0.215 54.963 54.840 -0.152 0.000 0.855 46 L CB 0.318 42.090 42.059 -0.478 0.000 1.129 46 L HN 0.945 nan 8.230 nan 0.000 0.463 47 L N 4.723 125.888 121.223 -0.096 0.000 2.519 47 L HA 0.334 4.674 4.340 0.001 0.000 0.194 47 L C -0.130 176.815 176.870 0.125 0.000 1.072 47 L CA -0.064 54.787 54.840 0.019 0.000 0.845 47 L CB 0.206 42.273 42.059 0.013 0.000 1.138 47 L HN 0.431 nan 8.230 nan 0.000 0.487 48 I N 0.110 120.757 120.570 0.129 0.000 2.533 48 I HA 0.282 4.453 4.170 0.001 0.000 0.290 48 I C -1.073 175.133 176.117 0.147 0.000 1.056 48 I CA -0.625 60.781 61.300 0.177 0.000 1.057 48 I CB 1.678 39.869 38.000 0.319 0.000 1.240 48 I HN 0.028 nan 8.210 nan 0.000 0.423 49 Y N 2.826 123.152 120.300 0.043 0.000 2.562 49 Y HA 0.578 5.128 4.550 0.000 0.000 0.343 49 Y C 0.326 176.261 175.900 0.058 0.000 1.025 49 Y CA -1.728 56.375 58.100 0.005 0.000 1.082 49 Y CB 0.974 39.423 38.460 -0.018 0.000 1.264 49 Y HN 0.541 nan 8.280 nan 0.000 0.478 50 K N 2.273 122.775 120.400 0.170 0.000 3.451 50 K HA -0.236 4.084 4.320 0.001 0.000 0.273 50 K C 0.277 176.869 176.600 -0.014 0.000 0.944 50 K CA 0.869 57.199 56.287 0.072 0.000 0.734 50 K CB -1.290 31.271 32.500 0.101 0.000 1.437 50 K HN 0.880 nan 8.250 nan 0.000 0.454 51 V N -2.927 116.988 119.914 0.002 0.000 0.456 51 V HA -0.478 3.643 4.120 0.001 0.000 0.092 51 V C 1.212 177.391 176.094 0.142 0.000 2.503 51 V CA 2.695 65.049 62.300 0.089 0.000 3.694 51 V CB -1.370 30.538 31.823 0.142 0.000 0.970 51 V HN 0.860 nan 8.190 nan 0.000 1.019 52 S N -2.072 113.648 115.700 0.033 0.000 2.817 52 S HA 0.276 4.746 4.470 0.001 0.000 0.262 52 S C 0.096 174.645 174.600 -0.086 0.000 1.051 52 S CA -0.057 58.156 58.200 0.022 0.000 1.185 52 S CB 0.219 63.439 63.200 0.032 0.000 1.152 52 S HN 0.610 nan 8.310 nan 0.000 0.653 53 N N 3.006 121.539 118.700 -0.277 0.000 2.520 53 N HA 0.229 4.969 4.740 0.001 0.000 0.273 53 N C -0.439 174.853 175.510 -0.364 0.000 1.155 53 N CA -0.011 52.726 53.050 -0.522 0.000 0.967 53 N CB 1.036 38.757 38.487 -1.278 0.000 1.092 53 N HN 0.416 nan 8.380 nan 0.000 0.457 54 R N 2.343 122.779 120.500 -0.106 0.000 2.221 54 R HA 0.199 4.540 4.340 0.001 0.000 0.327 54 R C -0.270 176.207 176.300 0.295 0.000 1.033 54 R CA -0.514 55.644 56.100 0.096 0.000 0.887 54 R CB 0.350 30.697 30.300 0.079 0.000 1.057 54 R HN 0.301 nan 8.270 nan 0.000 0.455 55 F N 2.514 122.581 119.950 0.195 0.000 2.485 55 F HA 0.009 4.537 4.527 0.001 0.000 0.327 55 F C 1.715 177.574 175.800 0.098 0.000 1.203 55 F CA 0.702 58.831 58.000 0.214 0.000 1.295 55 F CB 1.123 40.197 39.000 0.123 0.000 1.191 55 F HN 0.700 nan 8.300 nan 0.000 0.588 56 S N 1.959 117.121 115.700 -0.897 0.000 2.393 56 S HA -0.217 4.253 4.470 0.001 0.000 0.235 56 S C 1.556 175.964 174.600 -0.321 0.000 1.061 56 S CA 1.949 59.754 58.200 -0.658 0.000 1.129 56 S CB -1.096 61.527 63.200 -0.960 0.000 1.011 56 S HN 0.903 nan 8.310 nan 0.000 0.436 57 G N 0.672 109.315 108.800 -0.262 0.000 3.959 57 G HA2 0.490 4.451 3.960 0.001 0.000 0.298 57 G HA3 0.490 4.451 3.960 0.001 0.000 0.298 57 G C -0.643 174.222 174.900 -0.058 0.000 1.211 57 G CA -0.273 44.759 45.100 -0.113 0.000 1.001 57 G HN 0.364 nan 8.290 nan 0.000 0.561 58 V N 1.518 121.404 119.914 -0.048 0.000 2.370 58 V HA 0.296 4.416 4.120 0.001 0.000 0.283 58 V C -1.929 174.181 176.094 0.026 0.000 1.023 58 V CA -1.698 60.565 62.300 -0.061 0.000 0.857 58 V CB 1.919 33.697 31.823 -0.075 0.000 0.985 58 V HN 0.121 nan 8.190 nan 0.000 0.443 59 P HA 0.107 nan 4.420 nan 0.000 0.269 59 P C 0.125 177.570 177.300 0.241 0.000 1.215 59 P CA -0.223 62.981 63.100 0.174 0.000 0.780 59 P CB 0.463 32.306 31.700 0.239 0.000 0.898 60 D N 0.949 121.440 120.400 0.152 0.000 2.392 60 D HA -0.113 4.527 4.640 0.001 0.000 0.228 60 D C 1.147 177.522 176.300 0.125 0.000 1.003 60 D CA 0.656 54.735 54.000 0.130 0.000 0.917 60 D CB -0.430 40.412 40.800 0.070 0.000 0.890 60 D HN 0.278 nan 8.370 nan 0.000 0.532 61 R N -0.411 120.172 120.500 0.138 0.000 2.152 61 R HA 0.005 4.346 4.340 0.001 0.000 0.232 61 R C -0.004 176.225 176.300 -0.117 0.000 1.117 61 R CA 0.478 56.555 56.100 -0.040 0.000 0.981 61 R CB -0.284 29.919 30.300 -0.162 0.000 0.870 61 R HN 0.225 nan 8.270 nan 0.000 0.451 62 F N 0.718 120.666 119.950 -0.003 0.000 2.384 62 F HA 0.221 4.748 4.527 -0.001 0.000 0.338 62 F C 0.474 176.259 175.800 -0.024 0.000 1.103 62 F CA -0.556 57.434 58.000 -0.017 0.000 1.157 62 F CB 1.481 40.498 39.000 0.029 0.000 1.167 62 F HN -0.142 nan 8.300 nan 0.000 0.529 63 S N 0.434 116.193 115.700 0.098 0.000 2.543 63 S HA 0.764 5.235 4.470 0.001 0.000 0.273 63 S C -0.752 173.850 174.600 0.003 0.000 1.152 63 S CA -0.980 57.251 58.200 0.052 0.000 0.910 63 S CB 1.197 64.411 63.200 0.023 0.000 1.105 63 S HN 0.971 nan 8.310 nan 0.000 0.465 64 G N 0.802 109.635 108.800 0.055 0.000 2.432 64 G HA2 0.794 4.754 3.960 0.001 0.000 0.331 64 G HA3 0.794 4.754 3.960 0.001 0.000 0.331 64 G C -0.467 174.522 174.900 0.148 0.000 1.170 64 G CA -0.459 44.705 45.100 0.106 0.000 0.943 64 G HN 1.511 nan 8.290 nan 0.000 0.483 65 S N -0.810 115.007 115.700 0.195 0.000 2.705 65 S HA 0.972 5.442 4.470 0.001 0.000 0.280 65 S C -0.138 174.605 174.600 0.239 0.000 1.174 65 S CA -0.119 58.181 58.200 0.166 0.000 0.823 65 S CB 1.730 64.979 63.200 0.081 0.000 1.162 65 S HN 2.511 nan 8.310 nan 0.000 0.487 66 G N -0.361 108.518 108.800 0.132 0.000 2.340 66 G HA2 0.439 4.400 3.960 0.001 0.000 0.527 66 G HA3 0.439 4.400 3.960 0.001 0.000 0.527 66 G C -1.233 173.589 174.900 -0.129 0.000 1.381 66 G CA -0.298 44.791 45.100 -0.019 0.000 1.001 66 G HN 1.421 nan 8.290 nan 0.000 0.626 67 S N -0.880 114.553 115.700 -0.446 0.000 2.541 67 S HA 0.782 5.252 4.470 0.001 0.000 0.271 67 S C 1.194 175.523 174.600 -0.452 0.000 1.133 67 S CA 0.653 58.673 58.200 -0.300 0.000 0.876 67 S CB 1.416 64.532 63.200 -0.139 0.000 1.105 67 S HN 2.723 nan 8.310 nan 0.000 0.470 68 G N 2.354 111.057 108.800 -0.161 0.000 4.217 68 G HA2 -0.437 3.524 3.960 0.001 0.000 0.366 68 G HA3 -0.437 3.524 3.960 0.001 0.000 0.366 68 G C 0.917 175.789 174.900 -0.046 0.000 1.707 68 G CA 2.292 47.359 45.100 -0.055 0.000 1.697 68 G HN 1.617 nan 8.290 nan 0.000 0.855 69 T N -3.196 111.225 114.554 -0.220 0.000 3.058 69 T HA 0.418 4.768 4.350 0.001 0.000 0.278 69 T C -0.049 174.523 174.700 -0.214 0.000 0.974 69 T CA 0.986 63.036 62.100 -0.084 0.000 0.893 69 T CB 0.874 69.736 68.868 -0.010 0.000 1.138 69 T HN 0.602 nan 8.240 nan 0.000 0.529 70 D N 0.574 120.618 120.400 -0.594 0.000 2.505 70 D HA 0.445 5.085 4.640 0.001 0.000 0.250 70 D C -1.429 174.485 176.300 -0.643 0.000 1.164 70 D CA -0.446 53.315 54.000 -0.398 0.000 0.870 70 D CB 0.926 41.601 40.800 -0.208 0.000 1.160 70 D HN 0.145 nan 8.370 nan 0.000 0.549 71 F N 0.852 120.876 119.950 0.123 0.000 2.579 71 F HA 0.558 5.085 4.527 0.000 0.000 0.324 71 F C 0.632 176.614 175.800 0.304 0.000 1.058 71 F CA -0.586 57.535 58.000 0.201 0.000 0.944 71 F CB 2.435 41.557 39.000 0.204 0.000 1.245 71 F HN -0.021 nan 8.300 nan 0.000 0.477 72 T N 2.330 117.171 114.554 0.478 0.000 2.916 72 T HA 0.564 4.915 4.350 0.001 0.000 0.305 72 T C -1.887 172.829 174.700 0.027 0.000 1.119 72 T CA -0.524 61.730 62.100 0.258 0.000 1.008 72 T CB 2.065 70.988 68.868 0.091 0.000 1.129 72 T HN 0.484 nan 8.240 nan 0.000 0.480 73 L N 2.692 123.665 121.223 -0.416 0.000 2.325 73 L HA 0.671 5.011 4.340 0.001 0.000 0.281 73 L C -1.046 175.566 176.870 -0.429 0.000 1.004 73 L CA -0.285 54.107 54.840 -0.746 0.000 0.823 73 L CB 0.887 41.933 42.059 -1.689 0.000 1.236 73 L HN 0.501 nan 8.230 nan 0.000 0.415 74 K N 6.640 126.871 120.400 -0.282 0.000 2.376 74 K HA 0.618 4.938 4.320 0.001 0.000 0.257 74 K C -1.226 175.216 176.600 -0.263 0.000 0.939 74 K CA -0.490 55.657 56.287 -0.234 0.000 0.809 74 K CB 2.080 34.490 32.500 -0.150 0.000 1.121 74 K HN 0.553 nan 8.250 nan 0.000 0.425 75 I N 1.869 122.236 120.570 -0.338 0.000 2.441 75 I HA 0.264 4.434 4.170 0.001 0.000 0.295 75 I C -0.081 175.834 176.117 -0.336 0.000 0.994 75 I CA -0.647 60.367 61.300 -0.477 0.000 1.144 75 I CB 1.965 39.600 38.000 -0.608 0.000 1.314 75 I HN 0.579 nan 8.210 nan 0.000 0.445 76 S N 4.344 119.855 115.700 -0.315 0.000 2.521 76 S HA 0.680 5.150 4.470 0.001 0.000 0.295 76 S C -0.247 174.245 174.600 -0.179 0.000 1.098 76 S CA -0.905 57.175 58.200 -0.200 0.000 0.999 76 S CB 1.831 64.948 63.200 -0.140 0.000 1.034 76 S HN 0.720 nan 8.310 nan 0.000 0.483 77 R N 0.483 120.904 120.500 -0.131 0.000 3.246 77 R HA -0.096 4.244 4.340 0.001 0.000 0.260 77 R C -0.257 175.979 176.300 -0.106 0.000 1.034 77 R CA 0.361 56.402 56.100 -0.098 0.000 0.691 77 R CB -2.477 27.778 30.300 -0.075 0.000 1.186 77 R HN 0.616 nan 8.270 nan 0.000 0.416 78 V N 1.144 120.986 119.914 -0.119 0.000 3.367 78 V HA -0.014 4.106 4.120 0.001 0.000 0.304 78 V C 1.027 177.091 176.094 -0.050 0.000 1.131 78 V CA 1.141 63.379 62.300 -0.103 0.000 1.233 78 V CB 0.680 32.447 31.823 -0.093 0.000 1.021 78 V HN 0.524 nan 8.190 nan 0.000 0.497 79 E N 0.968 121.158 120.200 -0.017 0.000 2.401 79 E HA 0.583 4.933 4.350 0.001 0.000 0.280 79 E C 0.356 176.972 176.600 0.027 0.000 1.039 79 E CA -0.345 56.057 56.400 0.002 0.000 0.814 79 E CB 1.441 31.146 29.700 0.009 0.000 1.275 79 E HN 0.586 nan 8.360 nan 0.000 0.448 80 A N 2.211 125.040 122.820 0.015 0.000 1.883 80 A HA -0.438 3.882 4.320 0.001 0.000 0.232 80 A C 1.795 179.406 177.584 0.046 0.000 1.671 80 A CA 2.930 54.978 52.037 0.018 0.000 0.748 80 A CB -1.527 17.476 19.000 0.005 0.000 0.850 80 A HN 0.848 nan 8.150 nan 0.000 0.488 81 E N -0.502 119.732 120.200 0.057 0.000 2.136 81 E HA -0.296 4.055 4.350 0.001 0.000 0.208 81 E C 1.446 178.122 176.600 0.127 0.000 1.035 81 E CA 1.415 57.864 56.400 0.080 0.000 0.838 81 E CB -0.635 29.120 29.700 0.092 0.000 0.748 81 E HN 0.672 nan 8.360 nan 0.000 0.459 82 D N 0.478 120.984 120.400 0.177 0.000 2.357 82 D HA -0.102 4.538 4.640 0.001 0.000 0.216 82 D C 0.636 177.101 176.300 0.276 0.000 0.973 82 D CA 0.479 54.651 54.000 0.288 0.000 0.912 82 D CB -0.220 40.721 40.800 0.235 0.000 0.900 82 D HN 0.071 nan 8.370 nan 0.000 0.501 83 L N 0.497 121.818 121.223 0.163 0.000 2.499 83 L HA 0.384 4.724 4.340 0.001 0.000 0.273 83 L C 0.794 177.741 176.870 0.129 0.000 1.195 83 L CA 1.056 55.982 54.840 0.142 0.000 0.882 83 L CB -0.127 41.975 42.059 0.072 0.000 1.133 83 L HN 0.281 nan 8.230 nan 0.000 0.483 84 G N 4.174 113.068 108.800 0.157 0.000 2.352 84 G HA2 0.233 4.193 3.960 0.001 0.000 0.283 84 G HA3 0.233 4.193 3.960 0.001 0.000 0.283 84 G C -1.771 173.205 174.900 0.127 0.000 1.308 84 G CA -0.363 44.788 45.100 0.086 0.000 0.892 84 G HN 0.497 nan 8.290 nan 0.000 0.504 85 V N 0.542 120.487 119.914 0.052 0.000 2.435 85 V HA 0.646 4.766 4.120 0.001 0.000 0.290 85 V C -0.947 175.133 176.094 -0.023 0.000 1.030 85 V CA -0.666 61.672 62.300 0.063 0.000 0.881 85 V CB 1.146 32.999 31.823 0.050 0.000 0.983 85 V HN 0.577 nan 8.190 nan 0.000 0.445 86 Y N 3.496 123.791 120.300 -0.009 0.000 2.387 86 Y HA 0.687 5.237 4.550 -0.000 0.000 0.336 86 Y C -0.480 175.454 175.900 0.058 0.000 1.067 86 Y CA -0.870 57.327 58.100 0.162 0.000 1.114 86 Y CB 1.512 40.082 38.460 0.184 0.000 1.208 86 Y HN 0.528 nan 8.280 nan 0.000 0.458 87 Y N 1.113 121.741 120.300 0.546 0.000 2.442 87 Y HA 0.523 5.073 4.550 0.000 0.000 0.344 87 Y C -0.119 176.094 175.900 0.521 0.000 0.976 87 Y CA -1.347 57.056 58.100 0.505 0.000 1.040 87 Y CB 1.510 40.200 38.460 0.383 0.000 1.228 87 Y HN 0.770 nan 8.280 nan 0.000 0.451 88 c N 1.194 119.991 118.600 0.329 0.000 2.351 88 c HA 0.861 5.431 4.570 0.001 0.000 0.359 88 c C -0.782 173.374 174.090 0.110 0.000 1.193 88 c CA -1.156 54.940 56.329 -0.388 0.000 2.270 88 c CB 0.638 42.504 42.510 -1.072 0.000 2.369 88 c HN 0.813 nan 8.230 nan 0.000 0.553 89 F N 1.755 121.554 119.950 -0.251 0.000 2.604 89 F HA 0.407 4.934 4.527 0.001 0.000 0.316 89 F C -0.745 174.871 175.800 -0.307 0.000 1.136 89 F CA -0.299 57.551 58.000 -0.250 0.000 0.989 89 F CB 1.423 40.264 39.000 -0.266 0.000 1.258 89 F HN 0.844 nan 8.300 nan 0.000 0.451 90 Q N 4.182 123.424 119.800 -0.929 0.000 2.331 90 Q HA 0.431 4.771 4.340 0.001 0.000 0.257 90 Q C -0.246 175.188 176.000 -0.942 0.000 0.957 90 Q CA 0.040 55.404 55.803 -0.732 0.000 0.923 90 Q CB 1.593 30.007 28.738 -0.539 0.000 1.212 90 Q HN 1.023 nan 8.270 nan 0.000 0.443 91 G N 2.655 111.198 108.800 -0.428 0.000 3.192 91 G HA2 0.041 4.001 3.960 0.001 0.000 0.239 91 G HA3 0.041 4.001 3.960 0.001 0.000 0.239 91 G C 0.835 175.712 174.900 -0.038 0.000 1.084 91 G CA 0.103 45.080 45.100 -0.205 0.000 0.784 91 G HN 0.612 nan 8.290 nan 0.000 0.540 92 S N 0.531 116.252 115.700 0.036 0.000 2.335 92 S HA 0.020 4.490 4.470 0.001 0.000 0.217 92 S C 0.876 175.698 174.600 0.370 0.000 1.032 92 S CA 0.530 58.947 58.200 0.361 0.000 0.985 92 S CB -0.168 63.196 63.200 0.272 0.000 0.896 92 S HN 0.460 nan 8.310 nan 0.000 0.445 93 H N 0.024 119.109 119.070 0.025 0.000 2.505 93 H HA 0.568 5.125 4.556 0.001 0.000 0.355 93 H C -0.380 174.916 175.328 -0.053 0.000 1.179 93 H CA -0.966 55.070 56.048 -0.021 0.000 1.343 93 H CB 0.386 30.119 29.762 -0.048 0.000 1.501 93 H HN -0.021 nan 8.280 nan 0.000 0.569 94 V N 3.992 123.958 119.914 0.087 0.000 2.540 94 V HA 0.258 4.378 4.120 0.001 0.000 0.302 94 V C -1.708 174.393 176.094 0.012 0.000 1.035 94 V CA -1.507 60.808 62.300 0.026 0.000 0.873 94 V CB 1.529 33.362 31.823 0.018 0.000 0.992 94 V HN 0.782 nan 8.190 nan 0.000 0.428 95 P HA 0.335 nan 4.420 nan 0.000 0.271 95 P C -0.234 177.039 177.300 -0.045 0.000 1.216 95 P CA -0.468 62.628 63.100 -0.006 0.000 0.776 95 P CB 0.883 32.585 31.700 0.002 0.000 0.881 96 R N 0.668 121.124 120.500 -0.072 0.000 2.774 96 R HA 0.457 4.797 4.340 0.001 0.000 0.269 96 R C 0.663 176.788 176.300 -0.292 0.000 1.068 96 R CA 0.072 56.023 56.100 -0.248 0.000 1.180 96 R CB 0.178 30.397 30.300 -0.136 0.000 1.077 96 R HN 0.690 nan 8.270 nan 0.000 0.513 97 T N -0.031 114.133 114.554 -0.649 0.000 3.012 97 T HA 0.435 4.785 4.350 0.001 0.000 0.330 97 T C -1.321 173.136 174.700 -0.405 0.000 1.321 97 T CA -0.764 61.130 62.100 -0.344 0.000 1.067 97 T CB 0.760 69.526 68.868 -0.170 0.000 1.235 97 T HN 0.253 nan 8.240 nan 0.000 0.479 98 F N 1.960 121.980 119.950 0.116 0.000 2.397 98 F HA 0.697 5.224 4.527 0.001 0.000 0.331 98 F C 1.429 177.324 175.800 0.159 0.000 1.090 98 F CA 0.273 58.422 58.000 0.250 0.000 1.065 98 F CB 1.513 40.653 39.000 0.233 0.000 1.184 98 F HN 0.922 nan 8.300 nan 0.000 0.499 99 G N 0.443 109.501 108.800 0.431 0.000 2.621 99 G HA2 0.375 4.336 3.960 0.001 0.000 0.271 99 G HA3 0.375 4.336 3.960 0.001 0.000 0.271 99 G C 0.936 176.051 174.900 0.359 0.000 1.236 99 G CA -0.286 44.988 45.100 0.290 0.000 0.958 99 G HN 0.912 nan 8.290 nan 0.000 0.512 100 G N -1.509 107.434 108.800 0.239 0.000 2.848 100 G HA2 0.489 4.449 3.960 0.001 0.000 0.208 100 G HA3 0.489 4.449 3.960 0.001 0.000 0.208 100 G C 0.968 175.945 174.900 0.129 0.000 1.152 100 G CA 0.931 46.153 45.100 0.204 0.000 0.789 100 G HN 1.913 nan 8.290 nan 0.000 0.531 101 G N -1.531 107.271 108.800 0.004 0.000 2.712 101 G HA2 0.138 4.099 3.960 0.001 0.000 0.686 101 G HA3 0.138 4.099 3.960 0.001 0.000 0.686 101 G C -0.546 174.255 174.900 -0.166 0.000 1.321 101 G CA -0.318 44.492 45.100 -0.484 0.000 0.813 101 G HN 0.721 nan 8.290 nan 0.000 0.599 102 T N 1.416 115.880 114.554 -0.150 0.000 3.170 102 T HA 0.443 4.793 4.350 0.001 0.000 0.315 102 T C 0.007 174.737 174.700 0.050 0.000 0.967 102 T CA -0.605 61.499 62.100 0.006 0.000 1.024 102 T CB 1.431 70.341 68.868 0.069 0.000 1.018 102 T HN 0.761 nan 8.240 nan 0.000 0.449 103 K N 3.498 123.929 120.400 0.050 0.000 2.276 103 K HA 0.476 4.796 4.320 0.001 0.000 0.285 103 K C -0.610 176.057 176.600 0.111 0.000 1.062 103 K CA -0.722 55.623 56.287 0.096 0.000 0.918 103 K CB 0.515 33.062 32.500 0.080 0.000 1.055 103 K HN 0.404 nan 8.250 nan 0.000 0.477 104 L N 5.853 127.176 121.223 0.165 0.000 2.272 104 L HA 0.221 4.561 4.340 0.001 0.000 0.284 104 L C -0.466 176.474 176.870 0.117 0.000 1.045 104 L CA 0.068 54.977 54.840 0.115 0.000 0.842 104 L CB 0.573 42.699 42.059 0.111 0.000 1.224 104 L HN 0.703 nan 8.230 nan 0.000 0.430 105 E N 4.584 124.845 120.200 0.102 0.000 2.250 105 E HA 0.492 4.842 4.350 0.001 0.000 0.265 105 E C -0.909 175.750 176.600 0.099 0.000 1.033 105 E CA -0.866 55.606 56.400 0.121 0.000 0.888 105 E CB 1.828 31.635 29.700 0.177 0.000 1.151 105 E HN 0.527 nan 8.360 nan 0.000 0.412 106 I N 2.449 123.077 120.570 0.096 0.000 2.328 106 I HA 0.156 4.327 4.170 0.001 0.000 0.287 106 I C 0.125 176.271 176.117 0.049 0.000 1.012 106 I CA -0.943 60.384 61.300 0.044 0.000 1.195 106 I CB 0.930 38.925 38.000 -0.009 0.000 1.350 106 I HN 0.518 nan 8.210 nan 0.000 0.464 107 K N 7.811 128.232 120.400 0.035 0.000 2.249 107 K HA 0.620 4.940 4.320 0.001 0.000 0.280 107 K C -0.401 176.056 176.600 -0.238 0.000 1.033 107 K CA -0.566 55.719 56.287 -0.003 0.000 0.946 107 K CB 1.542 34.099 32.500 0.096 0.000 1.005 107 K HN 0.757 nan 8.250 nan 0.000 0.469 108 R N -0.102 120.047 120.500 -0.585 0.000 3.278 108 R HA 0.297 4.637 4.340 0.001 0.000 0.256 108 R C -0.970 175.130 176.300 -0.333 0.000 1.230 108 R CA -0.913 54.916 56.100 -0.453 0.000 1.006 108 R CB -0.029 29.979 30.300 -0.487 0.000 1.440 108 R HN 0.628 nan 8.270 nan 0.000 0.449 109 T N -0.130 114.303 114.554 -0.201 0.000 2.729 109 T HA 0.349 4.699 4.350 0.001 0.000 0.296 109 T C 0.464 175.201 174.700 0.062 0.000 0.928 109 T CA -0.758 61.315 62.100 -0.045 0.000 1.045 109 T CB 0.870 69.726 68.868 -0.021 0.000 0.902 109 T HN 0.364 nan 8.240 nan 0.000 0.500 110 V N 3.061 123.072 119.914 0.161 0.000 2.814 110 V HA 0.248 4.368 4.120 0.001 0.000 0.298 110 V C 0.890 177.129 176.094 0.241 0.000 1.195 110 V CA 0.936 63.390 62.300 0.256 0.000 1.323 110 V CB -1.314 30.598 31.823 0.147 0.000 0.842 110 V HN 1.247 nan 8.190 nan 0.000 0.494 111 A N 4.994 128.033 122.820 0.364 0.000 2.393 111 A HA 0.873 5.194 4.320 0.001 0.000 0.306 111 A C -0.041 177.775 177.584 0.386 0.000 1.050 111 A CA -0.158 52.062 52.037 0.304 0.000 0.724 111 A CB 1.608 20.765 19.000 0.261 0.000 1.248 111 A HN 1.487 nan 8.150 nan 0.000 0.424 112 A N 3.509 126.486 122.820 0.263 0.000 2.354 112 A HA 0.736 5.056 4.320 0.001 0.000 0.269 112 A C -2.331 175.331 177.584 0.130 0.000 1.109 112 A CA -1.368 50.804 52.037 0.226 0.000 0.800 112 A CB -0.140 18.946 19.000 0.142 0.000 1.045 112 A HN 0.602 nan 8.150 nan 0.000 0.489 113 P HA 0.191 nan 4.420 nan 0.000 0.284 113 P C -0.402 176.911 177.300 0.021 0.000 1.253 113 P CA -0.238 62.883 63.100 0.035 0.000 0.800 113 P CB 1.497 33.039 31.700 -0.263 0.000 0.961 114 S N 2.101 117.862 115.700 0.103 0.000 2.439 114 S HA 0.292 4.762 4.470 0.001 0.000 0.282 114 S C -0.151 174.441 174.600 -0.013 0.000 1.170 114 S CA -0.538 57.679 58.200 0.028 0.000 1.054 114 S CB -0.359 62.951 63.200 0.184 0.000 0.956 114 S HN 0.203 nan 8.310 nan 0.000 0.490 115 V N 6.633 126.388 119.914 -0.265 0.000 2.481 115 V HA 0.614 4.734 4.120 0.001 0.000 0.286 115 V C -0.699 175.075 176.094 -0.534 0.000 1.042 115 V CA -0.430 61.731 62.300 -0.230 0.000 0.928 115 V CB 0.707 32.410 31.823 -0.199 0.000 0.986 115 V HN 0.815 nan 8.190 nan 0.000 0.462 116 F N 3.957 123.854 119.950 -0.088 0.000 2.599 116 F HA 0.693 5.220 4.527 0.000 0.000 0.311 116 F C -0.269 175.356 175.800 -0.290 0.000 1.076 116 F CA -0.729 57.141 58.000 -0.216 0.000 0.937 116 F CB 1.918 40.752 39.000 -0.277 0.000 1.282 116 F HN 0.314 nan 8.300 nan 0.000 0.460 117 I N 1.662 122.095 120.570 -0.229 0.000 2.689 117 I HA 0.637 4.807 4.170 0.001 0.000 0.299 117 I C -1.840 174.037 176.117 -0.400 0.000 1.059 117 I CA -0.742 60.494 61.300 -0.107 0.000 1.055 117 I CB 1.768 39.870 38.000 0.170 0.000 1.243 117 I HN 0.476 nan 8.210 nan 0.000 0.425 118 F N 7.227 127.300 119.950 0.204 0.000 2.518 118 F HA 0.561 5.088 4.527 -0.000 0.000 0.323 118 F C -2.242 173.503 175.800 -0.092 0.000 1.129 118 F CA -1.962 56.050 58.000 0.020 0.000 0.920 118 F CB 1.548 40.562 39.000 0.023 0.000 1.160 118 F HN 0.229 nan 8.300 nan 0.000 0.440 119 P HA 0.227 nan 4.420 nan 0.000 0.276 119 P C -2.698 174.493 177.300 -0.182 0.000 1.261 119 P CA -1.582 61.243 63.100 -0.458 0.000 0.800 119 P CB 0.369 31.514 31.700 -0.925 0.000 1.066 120 P HA 0.053 nan 4.420 nan 0.000 0.275 120 P C 0.075 177.273 177.300 -0.170 0.000 1.228 120 P CA 0.002 62.953 63.100 -0.249 0.000 0.786 120 P CB 0.408 31.835 31.700 -0.455 0.000 0.927 121 S N 0.932 116.559 115.700 -0.122 0.000 2.585 121 S HA 0.083 4.553 4.470 0.001 0.000 0.273 121 S C 0.910 175.471 174.600 -0.066 0.000 1.339 121 S CA -0.371 57.782 58.200 -0.079 0.000 1.028 121 S CB 0.350 63.509 63.200 -0.068 0.000 0.906 121 S HN 0.379 nan 8.310 nan 0.000 0.528 122 D N 0.889 121.269 120.400 -0.032 0.000 2.218 122 D HA -0.131 4.509 4.640 0.001 0.000 0.204 122 D C 1.673 177.961 176.300 -0.020 0.000 0.976 122 D CA 1.300 55.294 54.000 -0.011 0.000 0.853 122 D CB -0.140 40.664 40.800 0.007 0.000 0.939 122 D HN 0.886 nan 8.370 nan 0.000 0.481 123 E N 0.924 121.106 120.200 -0.029 0.000 2.058 123 E HA -0.240 4.111 4.350 0.001 0.000 0.194 123 E C 2.065 178.643 176.600 -0.037 0.000 0.997 123 E CA 1.051 57.434 56.400 -0.029 0.000 0.801 123 E CB 0.029 29.709 29.700 -0.033 0.000 0.746 123 E HN 0.225 nan 8.360 nan 0.000 0.450 124 Q N 0.277 120.044 119.800 -0.055 0.000 2.167 124 Q HA -0.150 4.190 4.340 0.001 0.000 0.202 124 Q C 2.367 178.332 176.000 -0.059 0.000 0.970 124 Q CA 0.941 56.706 55.803 -0.063 0.000 0.855 124 Q CB -0.040 28.645 28.738 -0.089 0.000 0.911 124 Q HN 0.390 nan 8.270 nan 0.000 0.438 125 L N 0.604 121.791 121.223 -0.058 0.000 2.079 125 L HA -0.239 4.101 4.340 0.001 0.000 0.210 125 L C 2.425 179.289 176.870 -0.009 0.000 1.081 125 L CA 1.503 56.322 54.840 -0.035 0.000 0.752 125 L CB -0.404 41.653 42.059 -0.004 0.000 0.896 125 L HN 0.205 nan 8.230 nan 0.000 0.433 126 K N -0.304 120.091 120.400 -0.009 0.000 2.160 126 K HA -0.157 4.164 4.320 0.001 0.000 0.206 126 K C 1.997 178.594 176.600 -0.005 0.000 1.047 126 K CA 1.613 57.898 56.287 -0.002 0.000 0.930 126 K CB -0.197 32.300 32.500 -0.005 0.000 0.720 126 K HN 0.184 nan 8.250 nan 0.000 0.450 127 S N -0.475 115.217 115.700 -0.015 0.000 2.603 127 S HA 0.026 4.496 4.470 0.001 0.000 0.229 127 S C 1.216 175.809 174.600 -0.012 0.000 0.972 127 S CA 0.770 58.961 58.200 -0.015 0.000 0.935 127 S CB 0.229 63.415 63.200 -0.024 0.000 0.769 127 S HN 0.633 nan 8.310 nan 0.000 0.536 128 G N 0.932 109.727 108.800 -0.007 0.000 2.157 128 G HA2 -0.228 3.732 3.960 0.001 0.000 0.248 128 G HA3 -0.228 3.732 3.960 0.001 0.000 0.248 128 G C 0.133 175.029 174.900 -0.007 0.000 0.979 128 G CA 0.369 45.470 45.100 0.001 0.000 0.650 128 G HN 0.495 nan 8.290 nan 0.000 0.529 129 T N 0.153 114.689 114.554 -0.030 0.000 2.887 129 T HA 0.779 5.129 4.350 0.001 0.000 0.288 129 T C -0.164 174.475 174.700 -0.101 0.000 1.021 129 T CA 0.349 62.418 62.100 -0.052 0.000 1.000 129 T CB 2.047 70.883 68.868 -0.053 0.000 1.034 129 T HN 1.474 nan 8.240 nan 0.000 0.467 130 A N 1.951 124.687 122.820 -0.140 0.000 2.332 130 A HA 0.712 5.032 4.320 0.001 0.000 0.300 130 A C -0.264 177.161 177.584 -0.265 0.000 1.153 130 A CA -0.682 51.187 52.037 -0.279 0.000 0.764 130 A CB 0.946 19.689 19.000 -0.429 0.000 1.174 130 A HN 0.648 nan 8.150 nan 0.000 0.467 131 S N 1.026 116.578 115.700 -0.247 0.000 2.451 131 S HA 0.616 5.086 4.470 0.001 0.000 0.301 131 S C -0.283 174.195 174.600 -0.202 0.000 1.116 131 S CA -0.484 57.595 58.200 -0.202 0.000 1.093 131 S CB 1.426 64.546 63.200 -0.132 0.000 1.017 131 S HN 0.613 nan 8.310 nan 0.000 0.482 132 V N 3.711 123.495 119.914 -0.217 0.000 2.495 132 V HA 0.567 4.687 4.120 0.001 0.000 0.298 132 V C -0.419 175.712 176.094 0.062 0.000 1.031 132 V CA -0.674 61.581 62.300 -0.076 0.000 0.871 132 V CB 1.722 33.457 31.823 -0.146 0.000 0.988 132 V HN 0.657 nan 8.190 nan 0.000 0.432 133 V N 3.336 123.466 119.914 0.359 0.000 2.604 133 V HA 0.475 4.595 4.120 0.001 0.000 0.305 133 V C -0.378 176.130 176.094 0.689 0.000 1.043 133 V CA -0.517 62.082 62.300 0.498 0.000 0.888 133 V CB 1.940 33.959 31.823 0.326 0.000 0.995 133 V HN 1.016 nan 8.190 nan 0.000 0.429 134 c N 6.528 125.506 118.600 0.629 0.000 2.345 134 c HA 0.812 5.382 4.570 0.001 0.000 0.323 134 c C -0.608 173.670 174.090 0.314 0.000 1.276 134 c CA -0.584 55.955 56.329 0.349 0.000 1.543 134 c CB 0.466 42.979 42.510 0.005 0.000 2.211 134 c HN 0.851 nan 8.230 nan 0.000 0.493 135 L N 6.683 128.100 121.223 0.323 0.000 2.322 135 L HA 0.782 5.122 4.340 0.001 0.000 0.281 135 L C -1.320 175.721 176.870 0.285 0.000 1.014 135 L CA -0.140 54.899 54.840 0.331 0.000 0.815 135 L CB 1.371 43.688 42.059 0.430 0.000 1.247 135 L HN 0.579 nan 8.230 nan 0.000 0.421 136 L N 5.612 126.980 121.223 0.242 0.000 2.295 136 L HA 0.487 4.827 4.340 0.001 0.000 0.281 136 L C -0.084 177.025 176.870 0.397 0.000 1.018 136 L CA 0.153 55.112 54.840 0.200 0.000 0.841 136 L CB 0.982 43.027 42.059 -0.024 0.000 1.218 136 L HN 0.678 nan 8.230 nan 0.000 0.424 137 N N 2.782 121.709 118.700 0.379 0.000 2.430 137 N HA 0.270 5.011 4.740 0.001 0.000 0.292 137 N C -0.611 175.095 175.510 0.327 0.000 1.051 137 N CA -0.575 52.680 53.050 0.342 0.000 0.917 137 N CB 0.675 39.352 38.487 0.318 0.000 1.164 137 N HN 0.639 nan 8.380 nan 0.000 0.484 138 N N 1.782 120.599 118.700 0.194 0.000 2.607 138 N HA -0.242 4.499 4.740 0.001 0.000 0.285 138 N C -1.492 174.138 175.510 0.201 0.000 1.151 138 N CA 0.546 53.664 53.050 0.112 0.000 0.749 138 N CB -1.112 37.442 38.487 0.112 0.000 0.923 138 N HN 0.358 nan 8.380 nan 0.000 0.552 139 F N -0.743 119.274 119.950 0.111 0.000 2.629 139 F HA 0.845 5.373 4.527 0.001 0.000 0.316 139 F C -0.959 175.004 175.800 0.272 0.000 1.081 139 F CA -1.392 56.662 58.000 0.091 0.000 0.954 139 F CB 1.361 40.243 39.000 -0.196 0.000 1.337 139 F HN 0.051 nan 8.300 nan 0.000 0.474 140 Y N 1.251 121.830 120.300 0.465 0.000 2.474 140 Y HA 0.573 5.124 4.550 0.001 0.000 0.326 140 Y C -3.086 173.103 175.900 0.481 0.000 1.160 140 Y CA -2.387 55.971 58.100 0.430 0.000 1.056 140 Y CB 2.513 41.126 38.460 0.255 0.000 1.330 140 Y HN 0.442 nan 8.280 nan 0.000 0.447 141 P HA 0.218 nan 4.420 nan 0.000 0.274 141 P C 0.358 177.533 177.300 -0.208 0.000 1.260 141 P CA -0.047 62.645 63.100 -0.680 0.000 0.793 141 P CB 0.732 32.239 31.700 -0.322 0.000 1.048 142 R N 0.311 120.488 120.500 -0.538 0.000 2.096 142 R HA -0.142 4.199 4.340 0.001 0.000 0.235 142 R C 0.449 176.718 176.300 -0.052 0.000 1.127 142 R CA 1.096 56.861 56.100 -0.559 0.000 0.968 142 R CB -0.437 29.289 30.300 -0.957 0.000 0.861 142 R HN 0.431 nan 8.270 nan 0.000 0.440 143 E N 0.282 120.443 120.200 -0.065 0.000 2.529 143 E HA 0.121 4.471 4.350 0.001 0.000 0.259 143 E C -1.509 175.144 176.600 0.087 0.000 0.966 143 E CA 0.879 57.277 56.400 -0.003 0.000 0.937 143 E CB 0.896 30.577 29.700 -0.032 0.000 0.923 143 E HN 0.391 nan 8.360 nan 0.000 0.468 144 A N 4.244 127.071 122.820 0.012 0.000 2.594 144 A HA 0.495 4.815 4.320 0.001 0.000 0.296 144 A C -1.321 176.223 177.584 -0.067 0.000 1.056 144 A CA -0.843 51.162 52.037 -0.054 0.000 0.693 144 A CB 1.211 20.022 19.000 -0.315 0.000 1.278 144 A HN 0.497 nan 8.150 nan 0.000 0.408 145 K N 1.180 121.534 120.400 -0.076 0.000 2.270 145 K HA 0.765 5.085 4.320 0.001 0.000 0.255 145 K C -1.672 174.870 176.600 -0.097 0.000 0.936 145 K CA -0.519 55.730 56.287 -0.063 0.000 0.809 145 K CB 2.004 34.477 32.500 -0.045 0.000 1.131 145 K HN 0.553 nan 8.250 nan 0.000 0.427 146 V N 4.257 124.120 119.914 -0.084 0.000 2.525 146 V HA 0.300 4.420 4.120 0.001 0.000 0.299 146 V C -0.965 175.051 176.094 -0.130 0.000 1.034 146 V CA -0.819 61.392 62.300 -0.149 0.000 0.863 146 V CB 1.667 33.395 31.823 -0.158 0.000 0.999 146 V HN 0.813 nan 8.190 nan 0.000 0.423 147 Q N 2.985 122.674 119.800 -0.184 0.000 2.309 147 Q HA 0.505 4.845 4.340 0.001 0.000 0.264 147 Q C -1.557 174.328 176.000 -0.192 0.000 1.008 147 Q CA -0.515 55.230 55.803 -0.097 0.000 0.853 147 Q CB 2.815 31.521 28.738 -0.054 0.000 1.314 147 Q HN 0.694 nan 8.270 nan 0.000 0.448 148 W N 1.736 123.039 121.300 0.006 0.000 2.520 148 W HA 0.433 5.093 4.660 0.000 0.000 0.323 148 W C -0.247 176.263 176.519 -0.015 0.000 1.062 148 W CA -0.442 56.912 57.345 0.015 0.000 1.215 148 W CB 1.385 30.870 29.460 0.042 0.000 1.340 148 W HN 0.240 nan 8.180 nan 0.000 0.516 149 K N 2.446 122.972 120.400 0.211 0.000 2.471 149 K HA 0.576 4.897 4.320 0.001 0.000 0.252 149 K C -1.453 175.144 176.600 -0.004 0.000 0.938 149 K CA -1.005 55.319 56.287 0.061 0.000 0.796 149 K CB 2.460 34.953 32.500 -0.012 0.000 1.161 149 K HN 0.126 nan 8.250 nan 0.000 0.425 150 V N 3.253 123.092 119.914 -0.125 0.000 2.350 150 V HA 0.126 4.246 4.120 0.001 0.000 0.285 150 V C -0.343 175.532 176.094 -0.366 0.000 1.014 150 V CA -0.567 61.509 62.300 -0.372 0.000 0.831 150 V CB 1.049 32.603 31.823 -0.449 0.000 1.000 150 V HN 0.872 nan 8.190 nan 0.000 0.433 151 D N 4.033 124.236 120.400 -0.329 0.000 2.800 151 D HA -0.228 4.412 4.640 0.001 0.000 0.232 151 D C 0.879 177.105 176.300 -0.124 0.000 1.137 151 D CA 1.368 55.257 54.000 -0.185 0.000 0.718 151 D CB -1.123 39.624 40.800 -0.089 0.000 1.084 151 D HN 1.043 nan 8.370 nan 0.000 0.432 152 N N -2.982 115.647 118.700 -0.119 0.000 2.967 152 N HA -0.260 4.481 4.740 0.001 0.000 0.218 152 N C 0.251 175.723 175.510 -0.065 0.000 0.870 152 N CA 1.152 54.156 53.050 -0.078 0.000 1.030 152 N CB -0.903 37.548 38.487 -0.059 0.000 1.027 152 N HN 0.479 nan 8.380 nan 0.000 0.603 153 A N 0.807 123.578 122.820 -0.082 0.000 2.354 153 A HA 0.527 4.847 4.320 0.001 0.000 0.281 153 A C 0.280 177.838 177.584 -0.043 0.000 1.174 153 A CA -0.286 51.713 52.037 -0.063 0.000 0.828 153 A CB 0.402 19.354 19.000 -0.079 0.000 1.099 153 A HN 0.283 nan 8.150 nan 0.000 0.516 154 L N 2.420 123.634 121.223 -0.016 0.000 2.485 154 L HA 0.136 4.476 4.340 0.001 0.000 0.275 154 L C 0.114 176.999 176.870 0.026 0.000 1.207 154 L CA 0.933 55.781 54.840 0.014 0.000 0.855 154 L CB 0.407 42.473 42.059 0.013 0.000 1.114 154 L HN 0.690 nan 8.230 nan 0.000 0.485 155 Q N 3.176 123.019 119.800 0.072 0.000 2.266 155 Q HA 0.629 4.969 4.340 0.001 0.000 0.261 155 Q C -0.873 175.174 176.000 0.078 0.000 0.985 155 Q CA -0.446 55.401 55.803 0.073 0.000 0.873 155 Q CB 1.869 30.674 28.738 0.112 0.000 1.306 155 Q HN 0.771 nan 8.270 nan 0.000 0.447 156 S N -1.818 113.911 115.700 0.050 0.000 2.546 156 S HA 0.671 5.141 4.470 0.001 0.000 0.272 156 S C 0.503 175.123 174.600 0.033 0.000 1.140 156 S CA -0.114 58.115 58.200 0.048 0.000 0.920 156 S CB 1.739 64.960 63.200 0.036 0.000 1.083 156 S HN 0.940 nan 8.310 nan 0.000 0.476 157 G N 2.214 111.035 108.800 0.035 0.000 2.184 157 G HA2 -0.283 3.677 3.960 0.001 0.000 0.264 157 G HA3 -0.283 3.677 3.960 0.001 0.000 0.264 157 G C 0.157 175.064 174.900 0.011 0.000 0.975 157 G CA 0.352 45.466 45.100 0.023 0.000 0.642 157 G HN 1.155 nan 8.290 nan 0.000 0.536 158 N N 0.217 118.917 118.700 0.001 0.000 2.416 158 N HA 0.341 5.081 4.740 0.001 0.000 0.267 158 N C 0.114 175.581 175.510 -0.072 0.000 1.294 158 N CA 0.572 53.602 53.050 -0.033 0.000 0.891 158 N CB 0.781 39.241 38.487 -0.045 0.000 1.238 158 N HN 0.861 nan 8.380 nan 0.000 0.508 159 S N -0.404 115.284 115.700 -0.021 0.000 2.569 159 S HA 0.589 5.060 4.470 0.001 0.000 0.280 159 S C -0.972 173.659 174.600 0.053 0.000 1.111 159 S CA -0.688 57.508 58.200 -0.006 0.000 0.887 159 S CB 2.703 65.961 63.200 0.097 0.000 1.095 159 S HN 0.124 nan 8.310 nan 0.000 0.476 160 Q N 0.546 120.388 119.800 0.070 0.000 2.359 160 Q HA 0.471 4.811 4.340 0.001 0.000 0.274 160 Q C -1.343 174.722 176.000 0.109 0.000 1.074 160 Q CA -0.702 55.145 55.803 0.073 0.000 0.810 160 Q CB 2.770 31.533 28.738 0.043 0.000 1.342 160 Q HN 0.776 nan 8.270 nan 0.000 0.427 161 E N 0.688 120.949 120.200 0.101 0.000 2.221 161 E HA 0.635 4.985 4.350 0.001 0.000 0.268 161 E C -1.086 175.569 176.600 0.091 0.000 0.933 161 E CA -0.701 55.766 56.400 0.112 0.000 0.809 161 E CB 2.370 32.132 29.700 0.104 0.000 1.190 161 E HN 0.309 nan 8.360 nan 0.000 0.406 162 S N 1.015 116.776 115.700 0.101 0.000 2.548 162 S HA 0.454 4.924 4.470 0.001 0.000 0.276 162 S C -1.381 173.282 174.600 0.105 0.000 1.129 162 S CA -0.617 57.635 58.200 0.087 0.000 0.931 162 S CB 1.309 64.553 63.200 0.073 0.000 1.068 162 S HN 0.251 nan 8.310 nan 0.000 0.480 163 V N 4.000 123.973 119.914 0.099 0.000 2.604 163 V HA 0.585 4.705 4.120 0.001 0.000 0.305 163 V C 0.700 176.864 176.094 0.117 0.000 1.043 163 V CA -0.719 61.654 62.300 0.120 0.000 0.888 163 V CB 1.898 33.783 31.823 0.104 0.000 0.995 163 V HN 1.028 nan 8.190 nan 0.000 0.429 164 T N 1.017 115.643 114.554 0.119 0.000 2.788 164 T HA 0.388 4.738 4.350 0.001 0.000 0.287 164 T C -0.050 174.717 174.700 0.111 0.000 1.007 164 T CA -0.685 61.465 62.100 0.083 0.000 1.005 164 T CB 0.897 69.788 68.868 0.038 0.000 1.012 164 T HN 0.588 nan 8.240 nan 0.000 0.530 165 E N 0.688 120.915 120.200 0.045 0.000 2.343 165 E HA 0.091 4.441 4.350 0.001 0.000 0.269 165 E C 0.101 176.619 176.600 -0.136 0.000 1.047 165 E CA -0.349 56.061 56.400 0.016 0.000 0.874 165 E CB 0.854 30.559 29.700 0.010 0.000 1.033 165 E HN 0.710 nan 8.360 nan 0.000 0.409 166 Q N 1.974 121.589 119.800 -0.308 0.000 2.478 166 Q HA -0.154 4.187 4.340 0.001 0.000 0.323 166 Q C -0.554 175.283 176.000 -0.271 0.000 1.087 166 Q CA 0.456 55.926 55.803 -0.556 0.000 1.056 166 Q CB 0.114 28.582 28.738 -0.451 0.000 1.018 166 Q HN 0.334 nan 8.270 nan 0.000 0.387 167 D N 1.759 122.010 120.400 -0.249 0.000 2.525 167 D HA -0.099 4.541 4.640 0.001 0.000 0.235 167 D C 0.939 177.179 176.300 -0.100 0.000 1.137 167 D CA 0.886 54.806 54.000 -0.133 0.000 0.868 167 D CB 0.821 41.556 40.800 -0.108 0.000 1.180 167 D HN 0.636 nan 8.370 nan 0.000 0.465 168 S N 2.793 118.455 115.700 -0.062 0.000 2.382 168 S HA -0.202 4.269 4.470 0.001 0.000 0.228 168 S C 1.529 176.107 174.600 -0.037 0.000 1.027 168 S CA 0.761 58.937 58.200 -0.041 0.000 0.991 168 S CB -0.052 63.134 63.200 -0.023 0.000 0.823 168 S HN 0.374 nan 8.310 nan 0.000 0.469 169 K N 2.316 122.694 120.400 -0.037 0.000 2.005 169 K HA 0.047 4.367 4.320 0.001 0.000 0.214 169 K C 1.754 178.331 176.600 -0.038 0.000 1.030 169 K CA 1.609 57.879 56.287 -0.030 0.000 0.955 169 K CB -0.726 31.761 32.500 -0.022 0.000 0.767 169 K HN 0.619 nan 8.250 nan 0.000 0.446 170 D N -0.682 119.693 120.400 -0.041 0.000 2.363 170 D HA 0.041 4.681 4.640 0.001 0.000 0.226 170 D C -0.182 176.076 176.300 -0.070 0.000 1.020 170 D CA 0.392 54.365 54.000 -0.044 0.000 0.892 170 D CB 0.176 40.963 40.800 -0.023 0.000 0.900 170 D HN 0.046 nan 8.370 nan 0.000 0.531 171 S N -1.443 114.201 115.700 -0.094 0.000 3.261 171 S HA -0.210 4.260 4.470 0.001 0.000 0.287 171 S C 0.613 175.127 174.600 -0.144 0.000 1.281 171 S CA 1.098 59.220 58.200 -0.130 0.000 1.053 171 S CB -2.366 60.758 63.200 -0.127 0.000 1.251 171 S HN 0.862 nan 8.310 nan 0.000 0.659 172 T N -1.122 113.357 114.554 -0.125 0.000 2.862 172 T HA 0.724 5.074 4.350 0.001 0.000 0.276 172 T C -0.136 174.360 174.700 -0.339 0.000 0.974 172 T CA -0.510 61.536 62.100 -0.090 0.000 0.966 172 T CB 0.866 69.727 68.868 -0.012 0.000 1.072 172 T HN 0.176 nan 8.240 nan 0.000 0.538 173 Y N -0.839 119.222 120.300 -0.399 0.000 2.621 173 Y HA 0.669 5.220 4.550 0.002 0.000 0.334 173 Y C 0.580 176.041 175.900 -0.732 0.000 1.074 173 Y CA -0.930 56.829 58.100 -0.569 0.000 1.149 173 Y CB 2.369 40.390 38.460 -0.732 0.000 1.302 173 Y HN 0.740 nan 8.280 nan 0.000 0.501 174 S N 1.376 116.966 115.700 -0.183 0.000 2.569 174 S HA 0.738 5.208 4.470 0.001 0.000 0.280 174 S C -1.743 172.981 174.600 0.207 0.000 1.111 174 S CA -0.757 57.468 58.200 0.042 0.000 0.887 174 S CB 1.816 65.059 63.200 0.072 0.000 1.095 174 S HN 0.568 nan 8.310 nan 0.000 0.476 175 L N 2.140 123.592 121.223 0.381 0.000 2.434 175 L HA 0.822 5.162 4.340 0.001 0.000 0.260 175 L C -1.062 175.949 176.870 0.235 0.000 0.983 175 L CA -0.284 54.740 54.840 0.308 0.000 0.820 175 L CB 2.073 44.366 42.059 0.389 0.000 1.361 175 L HN 0.790 nan 8.230 nan 0.000 0.410 176 S N 1.691 117.506 115.700 0.191 0.000 2.526 176 S HA 0.738 5.208 4.470 0.001 0.000 0.293 176 S C -0.941 173.781 174.600 0.203 0.000 1.092 176 S CA -0.568 57.750 58.200 0.196 0.000 0.980 176 S CB 1.859 65.153 63.200 0.156 0.000 1.048 176 S HN 0.667 nan 8.310 nan 0.000 0.483 177 S N 1.748 117.612 115.700 0.274 0.000 2.561 177 S HA 0.698 5.169 4.470 0.001 0.000 0.303 177 S C -1.010 173.860 174.600 0.450 0.000 1.110 177 S CA -0.420 57.992 58.200 0.353 0.000 1.034 177 S CB 1.228 64.674 63.200 0.411 0.000 1.010 177 S HN 0.828 nan 8.310 nan 0.000 0.482 178 T N 5.088 119.797 114.554 0.259 0.000 2.786 178 T HA 0.461 4.811 4.350 0.001 0.000 0.283 178 T C -0.860 173.751 174.700 -0.148 0.000 0.992 178 T CA -0.415 61.731 62.100 0.077 0.000 0.954 178 T CB 1.041 69.928 68.868 0.031 0.000 0.934 178 T HN 0.561 nan 8.240 nan 0.000 0.440 179 L N 3.991 124.900 121.223 -0.524 0.000 2.272 179 L HA 0.591 4.931 4.340 0.001 0.000 0.289 179 L C -0.299 176.334 176.870 -0.395 0.000 1.032 179 L CA 0.161 54.573 54.840 -0.714 0.000 0.810 179 L CB 1.053 42.194 42.059 -1.530 0.000 1.205 179 L HN 0.570 nan 8.230 nan 0.000 0.422 180 T N 6.762 121.174 114.554 -0.237 0.000 2.770 180 T HA 0.651 5.001 4.350 0.001 0.000 0.283 180 T C -0.226 174.408 174.700 -0.109 0.000 0.988 180 T CA -0.312 61.694 62.100 -0.157 0.000 0.957 180 T CB 0.617 69.425 68.868 -0.101 0.000 0.930 180 T HN 0.473 nan 8.240 nan 0.000 0.443 181 L N 1.629 122.799 121.223 -0.089 0.000 2.283 181 L HA 0.704 5.045 4.340 0.001 0.000 0.259 181 L C 0.676 177.547 176.870 0.002 0.000 1.027 181 L CA -1.333 53.499 54.840 -0.013 0.000 0.828 181 L CB 1.754 43.848 42.059 0.060 0.000 1.380 181 L HN 0.632 nan 8.230 nan 0.000 0.425 182 S N -0.898 114.828 115.700 0.043 0.000 2.632 182 S HA 0.181 4.651 4.470 0.001 0.000 0.267 182 S C 0.738 175.386 174.600 0.080 0.000 1.276 182 S CA -0.495 57.730 58.200 0.043 0.000 0.998 182 S CB 1.453 64.682 63.200 0.047 0.000 0.953 182 S HN 0.758 nan 8.310 nan 0.000 0.547 183 K N 0.883 121.322 120.400 0.065 0.000 2.057 183 K HA -0.130 4.191 4.320 0.001 0.000 0.207 183 K C 2.182 178.869 176.600 0.145 0.000 1.049 183 K CA 1.359 57.708 56.287 0.103 0.000 0.931 183 K CB -0.902 31.636 32.500 0.064 0.000 0.714 183 K HN 0.769 nan 8.250 nan 0.000 0.440 184 A N 1.350 124.229 122.820 0.098 0.000 1.877 184 A HA -0.233 4.088 4.320 0.001 0.000 0.216 184 A C 1.876 179.524 177.584 0.106 0.000 1.186 184 A CA 2.177 54.263 52.037 0.082 0.000 0.620 184 A CB -0.893 18.139 19.000 0.053 0.000 0.822 184 A HN 0.590 nan 8.150 nan 0.000 0.443 185 D N -2.072 118.412 120.400 0.139 0.000 2.117 185 D HA -0.209 4.431 4.640 0.001 0.000 0.197 185 D C 1.733 178.229 176.300 0.327 0.000 0.987 185 D CA 1.599 55.721 54.000 0.204 0.000 0.829 185 D CB -0.280 40.636 40.800 0.194 0.000 0.961 185 D HN 0.511 nan 8.370 nan 0.000 0.460 186 Y N 1.146 121.556 120.300 0.182 0.000 2.200 186 Y HA -0.076 4.474 4.550 0.001 0.000 0.290 186 Y C 1.906 177.952 175.900 0.243 0.000 1.137 186 Y CA 1.440 59.675 58.100 0.226 0.000 1.163 186 Y CB -0.044 38.436 38.460 0.033 0.000 0.988 186 Y HN -0.058 nan 8.280 nan 0.000 0.518 187 E N 0.459 120.721 120.200 0.104 0.000 2.274 187 E HA -0.181 4.170 4.350 0.001 0.000 0.194 187 E C 1.920 178.487 176.600 -0.056 0.000 0.996 187 E CA 0.863 57.253 56.400 -0.016 0.000 0.840 187 E CB -0.211 29.521 29.700 0.053 0.000 0.772 187 E HN 0.515 nan 8.360 nan 0.000 0.491 188 K N 0.171 120.538 120.400 -0.054 0.000 2.288 188 K HA -0.065 4.255 4.320 0.001 0.000 0.201 188 K C 0.539 176.897 176.600 -0.403 0.000 1.048 188 K CA 0.686 56.840 56.287 -0.222 0.000 0.956 188 K CB 0.282 32.614 32.500 -0.281 0.000 0.746 188 K HN 0.116 nan 8.250 nan 0.000 0.461 189 H N -1.126 117.920 119.070 -0.040 0.000 2.737 189 H HA 0.155 4.712 4.556 0.001 0.000 0.358 189 H C 0.204 175.429 175.328 -0.173 0.000 1.187 189 H CA -0.472 55.493 56.048 -0.138 0.000 1.221 189 H CB 2.159 31.776 29.762 -0.242 0.000 1.799 189 H HN -0.153 nan 8.280 nan 0.000 0.568 190 K N 0.121 120.448 120.400 -0.123 0.000 2.353 190 K HA 0.173 4.493 4.320 0.001 0.000 0.206 190 K C -0.257 176.221 176.600 -0.204 0.000 1.191 190 K CA 0.324 56.548 56.287 -0.106 0.000 0.897 190 K CB 0.391 32.851 32.500 -0.066 0.000 1.283 190 K HN 0.254 nan 8.250 nan 0.000 0.477 191 V N 2.614 122.324 119.914 -0.340 0.000 2.465 191 V HA 0.296 4.417 4.120 0.001 0.000 0.279 191 V C -1.033 174.673 176.094 -0.646 0.000 1.045 191 V CA -0.462 61.629 62.300 -0.347 0.000 0.938 191 V CB 0.709 32.406 31.823 -0.212 0.000 0.986 191 V HN 0.131 nan 8.190 nan 0.000 0.467 192 Y N 2.682 122.747 120.300 -0.391 0.000 2.338 192 Y HA 0.733 5.283 4.550 0.001 0.000 0.333 192 Y C 0.226 175.994 175.900 -0.220 0.000 0.968 192 Y CA -0.442 57.468 58.100 -0.317 0.000 1.123 192 Y CB 2.082 40.212 38.460 -0.550 0.000 1.165 192 Y HN 0.751 nan 8.280 nan 0.000 0.452 193 A N 1.771 124.641 122.820 0.083 0.000 2.414 193 A HA 0.663 4.983 4.320 0.001 0.000 0.306 193 A C -1.466 176.065 177.584 -0.089 0.000 1.054 193 A CA -0.732 51.310 52.037 0.007 0.000 0.724 193 A CB 1.140 20.105 19.000 -0.058 0.000 1.267 193 A HN 0.839 nan 8.150 nan 0.000 0.418 194 c N 1.998 120.435 118.600 -0.270 0.000 2.264 194 c HA 0.680 5.251 4.570 0.001 0.000 0.324 194 c C -0.033 173.840 174.090 -0.362 0.000 1.267 194 c CA -0.297 55.668 56.329 -0.606 0.000 1.618 194 c CB -0.619 41.490 42.510 -0.668 0.000 2.278 194 c HN 0.894 nan 8.230 nan 0.000 0.499 195 E N 4.713 124.713 120.200 -0.334 0.000 2.133 195 E HA 0.591 4.942 4.350 0.001 0.000 0.274 195 E C -1.263 175.211 176.600 -0.210 0.000 0.930 195 E CA -0.390 55.882 56.400 -0.215 0.000 0.770 195 E CB 1.319 30.930 29.700 -0.148 0.000 1.104 195 E HN 0.623 nan 8.360 nan 0.000 0.403 196 V N 4.083 123.889 119.914 -0.180 0.000 2.435 196 V HA 0.355 4.475 4.120 0.001 0.000 0.290 196 V C -0.120 175.905 176.094 -0.116 0.000 1.030 196 V CA -0.595 61.604 62.300 -0.168 0.000 0.881 196 V CB 1.824 33.532 31.823 -0.192 0.000 0.983 196 V HN 0.738 nan 8.190 nan 0.000 0.445 197 T N 4.183 118.679 114.554 -0.097 0.000 2.792 197 T HA 0.614 4.964 4.350 0.001 0.000 0.280 197 T C -1.050 173.645 174.700 -0.008 0.000 0.990 197 T CA -0.338 61.729 62.100 -0.054 0.000 0.960 197 T CB 0.635 69.470 68.868 -0.055 0.000 0.939 197 T HN 0.876 nan 8.240 nan 0.000 0.439 198 H N 1.567 120.565 119.070 -0.119 0.000 3.086 198 H HA 0.263 4.819 4.556 0.000 0.000 0.353 198 H C 0.183 175.475 175.328 -0.060 0.000 1.134 198 H CA -0.731 55.246 56.048 -0.118 0.000 1.248 198 H CB 1.454 31.108 29.762 -0.180 0.000 1.878 198 H HN 0.559 nan 8.280 nan 0.000 0.527 199 Q N 3.017 122.440 119.800 -0.627 0.000 2.294 199 Q HA 0.132 4.472 4.340 0.001 0.000 0.207 199 Q C -0.139 175.650 176.000 -0.352 0.000 0.887 199 Q CA 0.798 56.361 55.803 -0.400 0.000 0.987 199 Q CB -0.341 28.222 28.738 -0.292 0.000 1.101 199 Q HN 0.711 nan 8.270 nan 0.000 0.447 200 G N 0.625 109.293 108.800 -0.219 0.000 4.008 200 G HA2 0.334 4.295 3.960 0.001 0.000 0.278 200 G HA3 0.334 4.295 3.960 0.001 0.000 0.278 200 G C -0.431 174.527 174.900 0.098 0.000 1.021 200 G CA -0.268 44.879 45.100 0.078 0.000 0.833 200 G HN 0.266 nan 8.290 nan 0.000 0.454 201 L N 0.212 121.457 121.223 0.037 0.000 2.455 201 L HA 0.381 4.722 4.340 0.001 0.000 0.264 201 L C 1.026 177.889 176.870 -0.011 0.000 0.968 201 L CA -0.753 54.099 54.840 0.019 0.000 0.827 201 L CB 2.200 44.272 42.059 0.021 0.000 1.317 201 L HN -0.034 nan 8.230 nan 0.000 0.407 202 S N -0.249 115.444 115.700 -0.012 0.000 2.371 202 S HA -0.031 4.440 4.470 0.001 0.000 0.224 202 S C 0.710 175.295 174.600 -0.024 0.000 1.029 202 S CA 0.712 58.901 58.200 -0.018 0.000 0.978 202 S CB 0.120 63.312 63.200 -0.014 0.000 0.833 202 S HN 0.612 nan 8.310 nan 0.000 0.466 203 S N 0.879 116.564 115.700 -0.025 0.000 2.566 203 S HA 0.555 5.026 4.470 0.001 0.000 0.298 203 S C -3.028 171.549 174.600 -0.037 0.000 1.083 203 S CA -1.902 56.279 58.200 -0.031 0.000 0.978 203 S CB 0.929 64.111 63.200 -0.030 0.000 1.073 203 S HN -0.115 nan 8.310 nan 0.000 0.491 204 P HA 0.135 nan 4.420 nan 0.000 0.267 204 P C -1.219 176.039 177.300 -0.069 0.000 1.209 204 P CA -0.204 62.861 63.100 -0.059 0.000 0.763 204 P CB 0.400 32.062 31.700 -0.062 0.000 0.816 205 V N 4.672 124.537 119.914 -0.082 0.000 2.461 205 V HA 0.205 4.326 4.120 0.001 0.000 0.275 205 V C 0.617 176.642 176.094 -0.115 0.000 1.047 205 V CA 0.304 62.547 62.300 -0.095 0.000 0.955 205 V CB 1.081 32.840 31.823 -0.106 0.000 0.988 205 V HN 0.539 nan 8.190 nan 0.000 0.471 206 T N 5.762 120.252 114.554 -0.105 0.000 2.888 206 T HA 0.566 4.916 4.350 0.001 0.000 0.284 206 T C -0.484 174.151 174.700 -0.108 0.000 1.017 206 T CA -0.815 61.217 62.100 -0.113 0.000 1.022 206 T CB 1.309 70.122 68.868 -0.091 0.000 1.013 206 T HN 0.451 nan 8.240 nan 0.000 0.465 207 K N 2.100 122.433 120.400 -0.112 0.000 2.513 207 K HA 0.659 4.979 4.320 0.001 0.000 0.251 207 K C -0.816 175.772 176.600 -0.020 0.000 0.939 207 K CA -0.621 55.619 56.287 -0.078 0.000 0.793 207 K CB 2.202 34.633 32.500 -0.115 0.000 1.241 207 K HN 0.873 nan 8.250 nan 0.000 0.431 208 S N 1.282 117.006 115.700 0.040 0.000 2.688 208 S HA 0.838 5.309 4.470 0.001 0.000 0.275 208 S C -1.017 173.716 174.600 0.221 0.000 1.175 208 S CA -0.865 57.390 58.200 0.092 0.000 0.818 208 S CB 1.474 64.663 63.200 -0.018 0.000 1.157 208 S HN 0.481 nan 8.310 nan 0.000 0.482 209 F N -0.902 119.127 119.950 0.132 0.000 2.685 209 F HA 0.773 5.300 4.527 0.001 0.000 0.315 209 F C -1.521 174.381 175.800 0.171 0.000 1.126 209 F CA -1.161 56.919 58.000 0.133 0.000 0.950 209 F CB 0.909 39.997 39.000 0.146 0.000 1.360 209 F HN 0.659 nan 8.300 nan 0.000 0.469 210 N N 0.520 119.403 118.700 0.306 0.000 2.372 210 N HA 0.355 5.096 4.740 0.001 0.000 0.291 210 N C 0.001 175.736 175.510 0.375 0.000 1.024 210 N CA -1.083 52.078 53.050 0.185 0.000 0.873 210 N CB 2.224 40.780 38.487 0.115 0.000 1.206 210 N HN 0.735 nan 8.380 nan 0.000 0.486 211 R N 1.359 122.055 120.500 0.327 0.000 2.447 211 R HA -0.055 4.285 4.340 0.001 0.000 0.215 211 R C 0.532 176.962 176.300 0.217 0.000 1.130 211 R CA 0.414 56.714 56.100 0.334 0.000 1.075 211 R CB -0.456 29.888 30.300 0.073 0.000 0.824 211 R HN 0.682 nan 8.270 nan 0.000 0.484 272 I N 1.527 122.114 120.570 0.028 0.000 3.424 272 I HA 0.579 4.749 4.170 0.001 0.000 0.339 272 I C -0.802 175.344 176.117 0.048 0.000 1.549 272 I CA -0.616 60.603 61.300 -0.135 0.000 1.049 272 I CB 0.920 38.763 38.000 -0.262 0.000 1.439 272 I HN 0.233 nan 8.210 nan 0.000 0.500 273 V N 1.897 121.866 119.914 0.091 0.000 2.383 273 V HA 0.310 4.431 4.120 0.001 0.000 0.275 273 V C 0.043 176.182 176.094 0.076 0.000 1.036 273 V CA -0.213 62.144 62.300 0.096 0.000 0.889 273 V CB 0.605 32.473 31.823 0.075 0.000 0.985 273 V HN 0.356 nan 8.190 nan 0.000 0.459 274 H N 2.056 121.107 119.070 -0.031 0.000 2.615 274 H HA 0.359 4.916 4.556 0.001 0.000 0.363 274 H C 1.014 176.340 175.328 -0.003 0.000 1.148 274 H CA 0.306 56.352 56.048 -0.004 0.000 1.401 274 H CB 0.811 30.552 29.762 -0.035 0.000 1.461 274 H HN 0.819 nan 8.280 nan 0.000 0.588 275 S N 0.000 115.749 115.700 0.081 0.000 2.498 275 S HA 0.000 4.470 4.470 0.001 0.000 0.327 275 S CA 0.000 58.232 58.200 0.053 0.000 1.107 275 S CB 0.000 63.224 63.200 0.040 0.000 0.593 275 S HN 0.000 nan 8.310 nan 0.000 0.517