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 3n59_1_M DATA FIRST_RESID -7 DATA SEQUENCE NLYFQSHMSE LIVNVINGPN LGRLGRXXXX XXGGTTHDEL VALIEREAAE DATA SEQUENCE LGLKAVVRQS DSEAQLLDWI HQAADAAEPV ILNAGGLTHT SVALRDACAE DATA SEQUENCE LSAPLIEVHI SNVHAREEFR RHSYLSPIAT GVIVGLGIQG YLLALRYLAE DATA SEQUENCE HV 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 -7 N HA 0.000 nan 4.740 nan 0.000 0.220 -7 N C 0.000 175.243 175.510 -0.445 0.000 1.280 -7 N CA 0.000 52.703 53.050 -0.578 0.000 0.885 -7 N CB 0.000 38.322 38.487 -0.276 0.000 1.341 -6 L N 0.020 121.052 121.223 -0.320 0.000 4.625 -6 L HA -0.271 4.069 4.340 0.000 0.000 0.428 -6 L C -1.496 175.316 176.870 -0.097 0.000 1.129 -6 L CA 1.925 56.667 54.840 -0.163 0.000 0.978 -6 L CB -3.028 39.014 42.059 -0.028 0.000 2.043 -6 L HN 0.461 nan 8.230 nan 0.000 0.847 -5 Y N -3.622 116.558 120.300 -0.200 0.000 2.597 -5 Y HA 0.805 5.355 4.550 0.000 0.000 0.340 -5 Y C -0.399 175.351 175.900 -0.250 0.000 1.097 -5 Y CA -2.090 55.902 58.100 -0.179 0.000 1.037 -5 Y CB 0.400 38.838 38.460 -0.037 0.000 1.305 -5 Y HN -0.081 nan 8.280 nan 0.000 0.463 -4 F N 2.160 122.223 119.950 0.189 0.000 2.420 -4 F HA 0.409 4.936 4.527 0.000 0.000 0.352 -4 F C 0.228 176.157 175.800 0.215 0.000 1.108 -4 F CA -0.055 58.013 58.000 0.114 0.000 1.162 -4 F CB 1.397 40.446 39.000 0.083 0.000 1.118 -4 F HN 0.548 nan 8.300 nan 0.000 0.510 -3 Q N 2.999 122.983 119.800 0.307 0.000 2.303 -3 Q HA 0.280 4.620 4.340 0.000 0.000 0.267 -3 Q C -0.423 175.686 176.000 0.181 0.000 1.011 -3 Q CA -0.538 55.426 55.803 0.269 0.000 0.740 -3 Q CB 1.758 30.690 28.738 0.324 0.000 1.250 -3 Q HN 0.712 nan 8.270 nan 0.000 0.458 -2 S N 1.449 117.232 115.700 0.139 0.000 2.566 -2 S HA -0.091 4.379 4.470 0.000 0.000 0.280 -2 S C 1.055 175.691 174.600 0.061 0.000 1.343 -2 S CA 0.609 58.861 58.200 0.086 0.000 1.036 -2 S CB 0.372 63.572 63.200 -0.000 0.000 0.866 -2 S HN 0.865 nan 8.310 nan 0.000 0.526 -1 H N 2.073 121.175 119.070 0.053 0.000 2.489 -1 H HA 0.007 4.563 4.556 0.000 0.000 0.293 -1 H C 1.800 177.149 175.328 0.035 0.000 1.066 -1 H CA 1.935 58.006 56.048 0.040 0.000 1.305 -1 H CB -0.324 29.455 29.762 0.028 0.000 1.386 -1 H HN 0.553 nan 8.280 nan 0.000 0.551 0 M N -0.001 119.313 119.600 -0.476 0.000 2.492 0 M HA 0.276 4.756 4.480 0.000 0.000 0.255 0 M C 2.288 178.514 176.300 -0.124 0.000 1.139 0 M CA 1.237 56.349 55.300 -0.313 0.000 1.096 0 M CB -0.652 31.702 32.600 -0.411 0.000 1.360 0 M HN 0.412 nan 8.290 nan 0.000 0.480 1 S N 0.283 115.938 115.700 -0.075 0.000 2.402 1 S HA -0.142 4.328 4.470 0.000 0.000 0.229 1 S C 1.923 176.530 174.600 0.012 0.000 1.021 1 S CA 1.440 59.633 58.200 -0.013 0.000 0.974 1 S CB -0.285 62.932 63.200 0.029 0.000 0.800 1 S HN 0.850 nan 8.310 nan 0.000 0.484 2 E N 0.262 120.478 120.200 0.027 0.000 2.268 2 E HA -0.099 4.251 4.350 0.000 0.000 0.195 2 E C 0.991 177.605 176.600 0.023 0.000 0.995 2 E CA 0.677 57.102 56.400 0.041 0.000 0.836 2 E CB 0.075 29.809 29.700 0.056 0.000 0.763 2 E HN 0.261 nan 8.360 nan 0.000 0.491 3 L N 0.399 121.626 121.223 0.006 0.000 2.529 3 L HA 0.199 4.539 4.340 0.000 0.000 0.223 3 L C 0.391 177.258 176.870 -0.005 0.000 1.113 3 L CA 0.476 55.317 54.840 0.002 0.000 0.861 3 L CB 0.337 42.395 42.059 -0.003 0.000 1.012 3 L HN 0.053 nan 8.230 nan 0.000 0.461 4 I N 0.104 120.667 120.570 -0.010 0.000 2.297 4 I HA 0.175 4.345 4.170 0.000 0.000 0.291 4 I C -0.590 175.519 176.117 -0.012 0.000 1.033 4 I CA -0.398 60.891 61.300 -0.018 0.000 1.253 4 I CB 1.041 39.025 38.000 -0.026 0.000 1.396 4 I HN -0.328 nan 8.210 nan 0.000 0.476 5 V N 6.611 126.517 119.914 -0.014 0.000 2.350 5 V HA 0.239 4.359 4.120 0.000 0.000 0.276 5 V C 0.184 176.262 176.094 -0.028 0.000 1.028 5 V CA -0.748 61.548 62.300 -0.007 0.000 0.860 5 V CB 1.111 32.940 31.823 0.010 0.000 0.990 5 V HN 0.622 nan 8.190 nan 0.000 0.453 6 N N 3.976 122.657 118.700 -0.030 0.000 2.437 6 N HA 0.260 5.000 4.740 0.000 0.000 0.243 6 N C -0.582 174.904 175.510 -0.039 0.000 1.041 6 N CA -0.154 52.859 53.050 -0.062 0.000 0.940 6 N CB 1.980 40.428 38.487 -0.066 0.000 1.133 6 N HN 0.396 nan 8.380 nan 0.000 0.506 7 V N 4.750 124.631 119.914 -0.055 0.000 2.368 7 V HA 0.346 4.466 4.120 0.000 0.000 0.266 7 V C 0.536 176.610 176.094 -0.034 0.000 1.045 7 V CA -0.411 61.883 62.300 -0.009 0.000 0.899 7 V CB 0.354 32.166 31.823 -0.017 0.000 1.006 7 V HN 0.443 nan 8.190 nan 0.000 0.470 8 I N 5.436 126.025 120.570 0.031 0.000 2.362 8 I HA 0.439 4.609 4.170 0.000 0.000 0.289 8 I C -0.230 175.963 176.117 0.128 0.000 0.994 8 I CA -0.339 60.999 61.300 0.062 0.000 1.158 8 I CB 1.476 39.543 38.000 0.111 0.000 1.315 8 I HN 0.487 nan 8.210 nan 0.000 0.451 9 N N 4.514 123.307 118.700 0.155 0.000 2.400 9 N HA 0.450 5.190 4.740 0.000 0.000 0.288 9 N C 0.110 175.706 175.510 0.145 0.000 1.024 9 N CA -0.200 52.951 53.050 0.169 0.000 0.894 9 N CB 2.356 40.977 38.487 0.223 0.000 1.173 9 N HN 0.748 nan 8.380 nan 0.000 0.487 10 G N 1.572 110.433 108.800 0.103 0.000 2.509 10 G HA2 0.350 4.310 3.960 0.000 0.000 0.269 10 G HA3 0.350 4.310 3.960 0.000 0.000 0.269 10 G C -2.523 172.409 174.900 0.053 0.000 1.416 10 G CA -1.041 44.102 45.100 0.071 0.000 1.052 10 G HN 0.285 nan 8.290 nan 0.000 0.542 11 P HA 0.034 nan 4.420 nan 0.000 0.264 11 P C -0.047 177.277 177.300 0.039 0.000 1.179 11 P CA 0.434 63.551 63.100 0.028 0.000 0.763 11 P CB 0.333 32.050 31.700 0.027 0.000 0.806 12 N N 0.206 118.922 118.700 0.026 0.000 2.936 12 N HA -0.186 4.554 4.740 0.000 0.000 0.236 12 N C 0.580 176.114 175.510 0.040 0.000 0.930 12 N CA 0.921 53.991 53.050 0.033 0.000 0.966 12 N CB -1.767 36.750 38.487 0.051 0.000 1.090 12 N HN 0.369 nan 8.380 nan 0.000 0.592 13 L N -0.087 121.158 121.223 0.037 0.000 2.477 13 L HA 0.174 4.514 4.340 0.000 0.000 0.220 13 L C 2.243 179.120 176.870 0.011 0.000 1.106 13 L CA 1.001 55.883 54.840 0.070 0.000 0.851 13 L CB 0.003 42.135 42.059 0.121 0.000 0.994 13 L HN 0.267 nan 8.230 nan 0.000 0.462 14 G N -0.540 108.181 108.800 -0.130 0.000 2.776 14 G HA2 -0.108 3.852 3.960 0.000 0.000 0.209 14 G HA3 -0.108 3.852 3.960 0.000 0.000 0.209 14 G C 1.446 176.310 174.900 -0.061 0.000 1.145 14 G CA -0.041 44.910 45.100 -0.247 0.000 0.791 14 G HN 0.142 nan 8.290 nan 0.000 0.530 15 R N -0.377 120.122 120.500 -0.001 0.000 2.397 15 R HA 0.246 4.586 4.340 0.000 0.000 0.241 15 R C 0.377 176.706 176.300 0.048 0.000 0.914 15 R CA -0.416 55.698 56.100 0.023 0.000 1.071 15 R CB 0.025 30.338 30.300 0.022 0.000 1.116 15 R HN 0.294 nan 8.270 nan 0.000 0.524 16 L N 0.651 121.919 121.223 0.075 0.000 2.559 16 L HA -0.016 4.324 4.340 0.000 0.000 0.274 16 L C 1.414 178.321 176.870 0.061 0.000 1.205 16 L CA 1.120 56.008 54.840 0.080 0.000 0.907 16 L CB 0.379 42.502 42.059 0.107 0.000 1.153 16 L HN 0.461 nan 8.230 nan 0.000 0.490 17 G N 2.930 111.758 108.800 0.047 0.000 3.435 17 G HA2 -0.153 3.807 3.960 0.000 0.000 0.197 17 G HA3 -0.153 3.807 3.960 0.000 0.000 0.197 17 G C 0.195 175.113 174.900 0.030 0.000 1.497 17 G CA -0.042 45.079 45.100 0.035 0.000 1.043 17 G HN 0.637 nan 8.290 nan 0.000 0.466 26 G N 0.263 109.079 108.800 0.025 0.000 2.651 26 G HA2 0.302 4.262 3.960 0.000 0.000 0.207 26 G HA3 0.302 4.262 3.960 0.000 0.000 0.207 26 G C 0.971 175.882 174.900 0.018 0.000 1.131 26 G CA 0.928 46.040 45.100 0.020 0.000 0.816 26 G HN 0.869 nan 8.290 nan 0.000 0.534 27 T N 1.612 116.175 114.554 0.016 0.000 2.834 27 T HA 0.431 4.781 4.350 0.000 0.000 0.298 27 T C 0.689 175.396 174.700 0.011 0.000 0.966 27 T CA 0.026 62.130 62.100 0.007 0.000 1.141 27 T CB 1.098 69.964 68.868 -0.003 0.000 0.905 27 T HN 0.264 nan 8.240 nan 0.000 0.535 28 T N 0.034 114.593 114.554 0.009 0.000 2.754 28 T HA 0.145 4.495 4.350 0.000 0.000 0.286 28 T C 1.154 175.868 174.700 0.023 0.000 0.997 28 T CA -0.690 61.428 62.100 0.030 0.000 0.982 28 T CB 0.622 69.509 68.868 0.032 0.000 1.027 28 T HN 0.755 nan 8.240 nan 0.000 0.529 29 H N 0.202 119.254 119.070 -0.029 0.000 2.389 29 H HA -0.086 4.470 4.556 0.000 0.000 0.299 29 H C 1.338 176.630 175.328 -0.061 0.000 1.081 29 H CA 1.873 57.890 56.048 -0.052 0.000 1.345 29 H CB -0.077 29.662 29.762 -0.038 0.000 1.393 29 H HN 0.654 nan 8.280 nan 0.000 0.520 30 D N 0.695 121.128 120.400 0.054 0.000 2.117 30 D HA -0.134 4.507 4.640 0.000 0.000 0.197 30 D C 2.043 178.304 176.300 -0.065 0.000 0.987 30 D CA 1.005 55.006 54.000 0.002 0.000 0.829 30 D CB -0.107 40.707 40.800 0.023 0.000 0.961 30 D HN 0.595 nan 8.370 nan 0.000 0.460 31 E N 0.093 120.257 120.200 -0.060 0.000 2.150 31 E HA -0.136 4.214 4.350 0.000 0.000 0.193 31 E C 2.109 178.637 176.600 -0.120 0.000 0.985 31 E CA 0.157 56.515 56.400 -0.070 0.000 0.814 31 E CB -0.021 29.654 29.700 -0.043 0.000 0.752 31 E HN 0.110 nan 8.360 nan 0.000 0.466 32 L N 0.690 121.799 121.223 -0.190 0.000 2.017 32 L HA -0.169 4.171 4.340 0.000 0.000 0.208 32 L C 2.185 178.862 176.870 -0.322 0.000 1.073 32 L CA 1.381 56.047 54.840 -0.291 0.000 0.745 32 L CB -0.306 41.488 42.059 -0.442 0.000 0.894 32 L HN -0.063 nan 8.230 nan 0.000 0.432 33 V N 0.280 119.990 119.914 -0.340 0.000 2.287 33 V HA -0.326 3.794 4.120 0.000 0.000 0.248 33 V C 2.817 178.818 176.094 -0.155 0.000 1.053 33 V CA 1.806 63.954 62.300 -0.253 0.000 1.027 33 V CB -1.473 30.242 31.823 -0.181 0.000 0.646 33 V HN 0.633 nan 8.190 nan 0.000 0.447 34 A N -0.652 122.097 122.820 -0.119 0.000 1.930 34 A HA -0.120 4.200 4.320 0.000 0.000 0.217 34 A C 2.222 179.762 177.584 -0.075 0.000 1.175 34 A CA 1.611 53.600 52.037 -0.080 0.000 0.627 34 A CB -0.480 18.485 19.000 -0.059 0.000 0.815 34 A HN 0.496 nan 8.150 nan 0.000 0.443 35 L N -0.661 120.509 121.223 -0.089 0.000 2.056 35 L HA -0.160 4.180 4.340 0.000 0.000 0.207 35 L C 2.449 179.279 176.870 -0.065 0.000 1.078 35 L CA 1.242 56.041 54.840 -0.069 0.000 0.749 35 L CB -0.368 41.648 42.059 -0.072 0.000 0.901 35 L HN 0.391 nan 8.230 nan 0.000 0.433 36 I N -0.639 119.871 120.570 -0.100 0.000 2.163 36 I HA -0.267 3.903 4.170 0.000 0.000 0.240 36 I C 2.431 178.514 176.117 -0.057 0.000 1.081 36 I CA 1.259 62.510 61.300 -0.081 0.000 1.353 36 I CB -0.312 37.608 38.000 -0.134 0.000 1.054 36 I HN 0.226 nan 8.210 nan 0.000 0.407 37 E N 0.486 120.644 120.200 -0.070 0.000 2.070 37 E HA -0.308 4.043 4.350 0.000 0.000 0.197 37 E C 2.305 178.884 176.600 -0.036 0.000 1.004 37 E CA 1.423 57.791 56.400 -0.052 0.000 0.805 37 E CB -0.172 29.493 29.700 -0.057 0.000 0.744 37 E HN 0.321 nan 8.360 nan 0.000 0.451 38 R N 0.784 121.264 120.500 -0.034 0.000 2.075 38 R HA -0.188 4.152 4.340 0.000 0.000 0.232 38 R C 2.228 178.520 176.300 -0.015 0.000 1.126 38 R CA 1.673 57.759 56.100 -0.023 0.000 0.963 38 R CB 0.007 30.293 30.300 -0.023 0.000 0.858 38 R HN -0.000 nan 8.270 nan 0.000 0.435 39 E N 0.144 120.336 120.200 -0.013 0.000 2.106 39 E HA -0.083 4.267 4.350 0.000 0.000 0.192 39 E C 1.608 178.209 176.600 0.002 0.000 0.984 39 E CA 1.422 57.821 56.400 -0.002 0.000 0.806 39 E CB -0.086 29.617 29.700 0.006 0.000 0.750 39 E HN 0.426 nan 8.360 nan 0.000 0.458 40 A N 0.772 123.590 122.820 -0.004 0.000 1.930 40 A HA 0.009 4.329 4.320 0.000 0.000 0.217 40 A C 2.427 180.009 177.584 -0.003 0.000 1.175 40 A CA 1.751 53.788 52.037 -0.001 0.000 0.627 40 A CB -0.928 18.066 19.000 -0.009 0.000 0.815 40 A HN 0.389 nan 8.150 nan 0.000 0.443 41 A N -0.206 122.609 122.820 -0.008 0.000 1.933 41 A HA -0.165 4.155 4.320 0.000 0.000 0.218 41 A C 1.917 179.499 177.584 -0.003 0.000 1.175 41 A CA 1.587 53.620 52.037 -0.007 0.000 0.628 41 A CB -0.479 18.514 19.000 -0.011 0.000 0.814 41 A HN 0.629 nan 8.150 nan 0.000 0.444 42 E N -0.394 119.804 120.200 -0.002 0.000 2.106 42 E HA -0.101 4.249 4.350 0.000 0.000 0.192 42 E C 1.633 178.234 176.600 0.003 0.000 0.984 42 E CA 0.968 57.368 56.400 0.000 0.000 0.806 42 E CB -0.202 29.499 29.700 0.002 0.000 0.750 42 E HN 0.632 nan 8.360 nan 0.000 0.458 43 L N -0.609 120.617 121.223 0.005 0.000 2.492 43 L HA 0.103 4.443 4.340 0.000 0.000 0.223 43 L C 1.177 178.049 176.870 0.004 0.000 1.132 43 L CA 0.416 55.260 54.840 0.007 0.000 0.850 43 L CB 0.178 42.245 42.059 0.013 0.000 0.966 43 L HN 0.239 nan 8.230 nan 0.000 0.454 44 G N 0.557 109.358 108.800 0.003 0.000 2.203 44 G HA2 -0.209 3.751 3.960 0.000 0.000 0.231 44 G HA3 -0.209 3.751 3.960 0.000 0.000 0.231 44 G C -0.312 174.589 174.900 0.003 0.000 1.058 44 G CA -0.255 44.846 45.100 0.003 0.000 0.781 44 G HN 0.185 nan 8.290 nan 0.000 0.496 45 L N -1.194 120.030 121.223 0.001 0.000 2.309 45 L HA 0.840 5.180 4.340 0.000 0.000 0.261 45 L C 0.053 176.919 176.870 -0.008 0.000 1.021 45 L CA -1.340 53.499 54.840 -0.001 0.000 0.823 45 L CB 2.241 44.303 42.059 0.004 0.000 1.366 45 L HN 0.051 nan 8.230 nan 0.000 0.423 46 K N 0.618 121.010 120.400 -0.013 0.000 2.274 46 K HA 0.856 5.176 4.320 0.000 0.000 0.262 46 K C -0.915 175.668 176.600 -0.028 0.000 0.961 46 K CA -0.303 55.971 56.287 -0.022 0.000 0.833 46 K CB 1.490 33.975 32.500 -0.025 0.000 1.102 46 K HN 0.709 nan 8.250 nan 0.000 0.436 47 A N 2.894 125.692 122.820 -0.037 0.000 2.318 47 A HA 0.697 5.017 4.320 0.000 0.000 0.324 47 A C -0.836 176.706 177.584 -0.071 0.000 1.170 47 A CA -0.636 51.372 52.037 -0.048 0.000 0.810 47 A CB 1.423 20.395 19.000 -0.047 0.000 1.198 47 A HN 0.673 nan 8.150 nan 0.000 0.484 48 V N 3.704 123.564 119.914 -0.090 0.000 2.326 48 V HA 0.323 4.443 4.120 0.000 0.000 0.281 48 V C -0.380 175.615 176.094 -0.166 0.000 1.015 48 V CA -0.477 61.745 62.300 -0.130 0.000 0.823 48 V CB 1.098 32.832 31.823 -0.148 0.000 1.009 48 V HN 0.613 nan 8.190 nan 0.000 0.436 49 V N 6.209 126.027 119.914 -0.160 0.000 2.370 49 V HA 0.595 4.715 4.120 0.000 0.000 0.279 49 V C 0.151 176.141 176.094 -0.173 0.000 1.029 49 V CA -0.543 61.660 62.300 -0.162 0.000 0.870 49 V CB 1.248 32.971 31.823 -0.167 0.000 0.984 49 V HN 0.838 nan 8.190 nan 0.000 0.451 50 R N 3.111 123.470 120.500 -0.234 0.000 2.725 50 R HA 0.602 4.942 4.340 0.000 0.000 0.277 50 R C -1.175 175.074 176.300 -0.085 0.000 0.987 50 R CA -0.739 55.166 56.100 -0.326 0.000 0.901 50 R CB 2.457 32.129 30.300 -1.046 0.000 1.207 50 R HN 0.628 nan 8.270 nan 0.000 0.463 51 Q N 1.612 121.454 119.800 0.070 0.000 2.347 51 Q HA 0.533 4.873 4.340 0.000 0.000 0.271 51 Q C -1.652 174.501 176.000 0.255 0.000 1.064 51 Q CA -0.271 55.604 55.803 0.120 0.000 0.800 51 Q CB 2.538 31.123 28.738 -0.255 0.000 1.304 51 Q HN 0.604 nan 8.270 nan 0.000 0.438 52 S N 2.238 118.072 115.700 0.223 0.000 2.541 52 S HA 0.374 4.844 4.470 0.000 0.000 0.271 52 S C -0.763 173.846 174.600 0.014 0.000 1.133 52 S CA -0.459 57.792 58.200 0.085 0.000 0.876 52 S CB 1.145 64.309 63.200 -0.059 0.000 1.105 52 S HN 0.590 nan 8.310 nan 0.000 0.470 53 D N 1.493 121.881 120.400 -0.021 0.000 2.348 53 D HA 0.149 4.789 4.640 0.000 0.000 0.211 53 D C 0.445 176.718 176.300 -0.046 0.000 0.998 53 D CA 0.526 54.512 54.000 -0.023 0.000 0.873 53 D CB 0.392 41.180 40.800 -0.020 0.000 0.925 53 D HN 0.331 nan 8.370 nan 0.000 0.524 54 S N 0.506 116.156 115.700 -0.084 0.000 2.489 54 S HA 0.049 4.519 4.470 0.000 0.000 0.277 54 S C 1.159 175.680 174.600 -0.132 0.000 1.230 54 S CA -0.516 57.617 58.200 -0.111 0.000 1.053 54 S CB 1.494 64.606 63.200 -0.147 0.000 0.955 54 S HN 0.072 nan 8.310 nan 0.000 0.488 55 E N 4.377 124.516 120.200 -0.101 0.000 2.077 55 E HA -0.135 4.215 4.350 0.000 0.000 0.193 55 E C 1.998 178.512 176.600 -0.143 0.000 0.989 55 E CA 1.246 57.586 56.400 -0.100 0.000 0.800 55 E CB -0.267 29.391 29.700 -0.069 0.000 0.746 55 E HN 0.861 nan 8.360 nan 0.000 0.452 56 A N 0.806 123.539 122.820 -0.145 0.000 1.908 56 A HA -0.272 4.048 4.320 0.000 0.000 0.218 56 A C 2.118 179.542 177.584 -0.267 0.000 1.181 56 A CA 1.884 53.822 52.037 -0.164 0.000 0.627 56 A CB -0.654 18.271 19.000 -0.125 0.000 0.818 56 A HN 0.312 nan 8.150 nan 0.000 0.445 57 Q N -0.033 119.556 119.800 -0.353 0.000 2.079 57 Q HA -0.056 4.284 4.340 0.000 0.000 0.200 57 Q C 1.813 177.325 176.000 -0.814 0.000 0.974 57 Q CA 1.686 57.102 55.803 -0.644 0.000 0.840 57 Q CB -0.499 27.822 28.738 -0.696 0.000 0.898 57 Q HN 0.670 nan 8.270 nan 0.000 0.430 58 L N -0.495 120.455 121.223 -0.455 0.000 2.093 58 L HA -0.143 4.197 4.340 0.000 0.000 0.208 58 L C 2.308 179.066 176.870 -0.186 0.000 1.085 58 L CA 0.802 55.526 54.840 -0.192 0.000 0.755 58 L CB -0.504 41.520 42.059 -0.058 0.000 0.904 58 L HN 0.246 nan 8.230 nan 0.000 0.435 59 L N -0.179 120.878 121.223 -0.276 0.000 2.046 59 L HA -0.256 4.084 4.340 0.000 0.000 0.208 59 L C 2.285 178.726 176.870 -0.716 0.000 1.077 59 L CA 1.529 56.109 54.840 -0.433 0.000 0.747 59 L CB -0.558 41.309 42.059 -0.321 0.000 0.896 59 L HN 0.298 nan 8.230 nan 0.000 0.432 60 D N -0.699 119.438 120.400 -0.438 0.000 2.104 60 D HA -0.237 4.403 4.640 0.000 0.000 0.194 60 D C 1.992 178.258 176.300 -0.057 0.000 0.994 60 D CA 1.337 55.194 54.000 -0.238 0.000 0.830 60 D CB -0.029 40.632 40.800 -0.231 0.000 0.959 60 D HN 0.198 nan 8.370 nan 0.000 0.452 61 W N 0.561 121.793 121.300 -0.113 0.000 2.363 61 W HA -0.035 4.625 4.660 0.000 0.000 0.296 61 W C 2.153 178.632 176.519 -0.066 0.000 1.212 61 W CA 0.103 57.409 57.345 -0.064 0.000 1.260 61 W CB -0.818 28.611 29.460 -0.050 0.000 1.131 61 W HN 0.126 nan 8.180 nan 0.000 0.530 62 I N -0.507 120.116 120.570 0.090 0.000 2.252 62 I HA -0.265 3.905 4.170 0.000 0.000 0.245 62 I C 2.059 178.223 176.117 0.079 0.000 1.102 62 I CA 1.546 62.865 61.300 0.032 0.000 1.385 62 I CB -1.600 36.376 38.000 -0.039 0.000 1.064 62 I HN 0.155 nan 8.210 nan 0.000 0.414 63 H N 0.477 119.584 119.070 0.062 0.000 2.319 63 H HA -0.196 4.360 4.556 0.000 0.000 0.299 63 H C 2.320 177.678 175.328 0.051 0.000 1.092 63 H CA 1.269 57.342 56.048 0.041 0.000 1.302 63 H CB -0.002 29.776 29.762 0.028 0.000 1.373 63 H HN 0.422 nan 8.280 nan 0.000 0.497 64 Q N 0.317 120.236 119.800 0.198 0.000 2.084 64 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 64 Q C 2.627 178.683 176.000 0.093 0.000 0.978 64 Q CA 1.139 57.026 55.803 0.140 0.000 0.844 64 Q CB -0.039 28.793 28.738 0.157 0.000 0.898 64 Q HN 0.493 nan 8.270 nan 0.000 0.426 65 A N 0.740 123.611 122.820 0.085 0.000 1.968 65 A HA -0.003 4.317 4.320 0.000 0.000 0.217 65 A C 2.223 179.822 177.584 0.024 0.000 1.169 65 A CA 1.283 53.346 52.037 0.043 0.000 0.638 65 A CB -0.547 18.473 19.000 0.034 0.000 0.812 65 A HN 0.380 nan 8.150 nan 0.000 0.446 66 A N 0.292 123.136 122.820 0.041 0.000 1.873 66 A HA -0.141 4.179 4.320 0.000 0.000 0.215 66 A C 1.762 179.352 177.584 0.010 0.000 1.186 66 A CA 1.801 53.843 52.037 0.009 0.000 0.616 66 A CB -0.524 18.502 19.000 0.043 0.000 0.823 66 A HN 0.418 nan 8.150 nan 0.000 0.442 67 D N 0.126 120.555 120.400 0.048 0.000 2.117 67 D HA -0.017 4.623 4.640 0.000 0.000 0.197 67 D C 1.957 178.296 176.300 0.064 0.000 0.987 67 D CA 1.614 55.648 54.000 0.057 0.000 0.829 67 D CB -0.344 40.493 40.800 0.063 0.000 0.961 67 D HN 0.422 nan 8.370 nan 0.000 0.460 68 A N 0.050 122.902 122.820 0.053 0.000 2.251 68 A HA 0.456 4.776 4.320 0.000 0.000 0.209 68 A C 1.196 178.814 177.584 0.055 0.000 1.187 68 A CA 0.919 52.988 52.037 0.053 0.000 0.823 68 A CB -0.217 18.805 19.000 0.037 0.000 0.846 68 A HN 0.241 nan 8.150 nan 0.000 0.486 69 A N -0.121 122.716 122.820 0.027 0.000 2.687 69 A HA -0.180 4.140 4.320 0.000 0.000 0.299 69 A C -0.086 177.505 177.584 0.011 0.000 1.497 69 A CA 1.235 53.265 52.037 -0.013 0.000 0.751 69 A CB -2.226 16.832 19.000 0.097 0.000 1.048 69 A HN 0.663 nan 8.150 nan 0.000 0.464 70 E N -0.030 120.170 120.200 0.000 0.000 2.179 70 E HA 0.478 4.828 4.350 0.000 0.000 0.275 70 E C -2.583 174.017 176.600 -0.000 0.000 0.945 70 E CA -2.410 53.993 56.400 0.006 0.000 0.792 70 E CB 1.054 30.755 29.700 0.002 0.000 1.125 70 E HN 0.305 nan 8.360 nan 0.000 0.397 71 P HA -0.052 nan 4.420 nan 0.000 0.265 71 P C -0.988 176.320 177.300 0.014 0.000 1.193 71 P CA 0.121 63.233 63.100 0.019 0.000 0.765 71 P CB 0.501 32.223 31.700 0.036 0.000 0.823 72 V N 5.138 125.061 119.914 0.015 0.000 2.495 72 V HA 0.396 4.516 4.120 0.000 0.000 0.298 72 V C 0.289 176.393 176.094 0.018 0.000 1.031 72 V CA -0.496 61.812 62.300 0.013 0.000 0.871 72 V CB 1.663 33.492 31.823 0.010 0.000 0.988 72 V HN 0.365 nan 8.190 nan 0.000 0.432 73 I N 5.564 126.150 120.570 0.027 0.000 2.330 73 I HA 0.447 4.617 4.170 0.000 0.000 0.289 73 I C -0.853 175.286 176.117 0.036 0.000 1.001 73 I CA -0.497 60.821 61.300 0.030 0.000 1.193 73 I CB 1.587 39.635 38.000 0.080 0.000 1.345 73 I HN 0.391 nan 8.210 nan 0.000 0.461 74 L N 7.754 128.967 121.223 -0.016 0.000 2.356 74 L HA 0.539 4.879 4.340 0.000 0.000 0.277 74 L C -0.838 175.974 176.870 -0.096 0.000 0.996 74 L CA -0.129 54.700 54.840 -0.018 0.000 0.822 74 L CB 1.446 43.491 42.059 -0.023 0.000 1.256 74 L HN 0.453 nan 8.230 nan 0.000 0.413 75 N N 3.678 122.356 118.700 -0.038 0.000 2.569 75 N HA 0.472 5.212 4.740 0.000 0.000 0.254 75 N C 0.072 175.557 175.510 -0.042 0.000 1.004 75 N CA 0.176 53.154 53.050 -0.120 0.000 0.904 75 N CB 1.899 40.382 38.487 -0.007 0.000 1.165 75 N HN 0.745 nan 8.380 nan 0.000 0.513 76 A N 2.172 124.940 122.820 -0.086 0.000 2.251 76 A HA 0.443 4.763 4.320 0.000 0.000 0.209 76 A C 1.337 178.922 177.584 0.001 0.000 1.187 76 A CA 0.680 52.701 52.037 -0.026 0.000 0.823 76 A CB -0.737 18.239 19.000 -0.039 0.000 0.846 76 A HN 0.925 nan 8.150 nan 0.000 0.486 77 G N -0.584 108.225 108.800 0.016 0.000 2.583 77 G HA2 -0.185 3.775 3.960 0.000 0.000 0.292 77 G HA3 -0.185 3.775 3.960 0.000 0.000 0.292 77 G C 1.337 176.285 174.900 0.080 0.000 1.203 77 G CA 0.311 45.457 45.100 0.077 0.000 0.987 77 G HN 1.272 nan 8.290 nan 0.000 0.554 78 G N -0.241 108.630 108.800 0.119 0.000 2.470 78 G HA2 0.114 4.074 3.960 0.000 0.000 0.220 78 G HA3 0.114 4.074 3.960 0.000 0.000 0.220 78 G C 1.868 176.834 174.900 0.109 0.000 1.121 78 G CA 1.340 46.553 45.100 0.187 0.000 0.766 78 G HN 0.775 nan 8.290 nan 0.000 0.553 79 L N 0.734 121.979 121.223 0.037 0.000 2.362 79 L HA -0.049 4.291 4.340 0.000 0.000 0.219 79 L C 2.985 179.849 176.870 -0.011 0.000 1.134 79 L CA 0.977 55.830 54.840 0.022 0.000 0.807 79 L CB -0.678 41.384 42.059 0.005 0.000 0.927 79 L HN 0.137 nan 8.230 nan 0.000 0.447 80 T N -1.409 113.061 114.554 -0.140 0.000 2.699 80 T HA -0.214 4.136 4.350 0.000 0.000 0.268 80 T C 1.543 176.153 174.700 -0.151 0.000 1.036 80 T CA 1.496 63.458 62.100 -0.230 0.000 1.147 80 T CB -0.318 68.300 68.868 -0.417 0.000 0.862 80 T HN 0.463 nan 8.240 nan 0.000 0.446 81 H N 0.116 119.319 119.070 0.222 0.000 2.553 81 H HA 0.231 4.787 4.556 0.000 0.000 0.265 81 H C 2.294 177.883 175.328 0.436 0.000 0.964 81 H CA 1.412 57.623 56.048 0.272 0.000 1.156 81 H CB 0.014 29.932 29.762 0.260 0.000 1.411 81 H HN 0.576 nan 8.280 nan 0.000 0.558 82 T N -3.144 111.658 114.554 0.413 0.000 2.989 82 T HA 0.086 4.436 4.350 0.000 0.000 0.250 82 T C 1.078 175.808 174.700 0.051 0.000 0.981 82 T CA -0.152 62.120 62.100 0.287 0.000 0.980 82 T CB 0.019 68.979 68.868 0.153 0.000 1.133 82 T HN 0.046 nan 8.240 nan 0.000 0.489 83 S N 1.360 117.055 115.700 -0.008 0.000 2.399 83 S HA 0.456 4.926 4.470 0.000 0.000 0.301 83 S C 1.098 175.522 174.600 -0.294 0.000 1.093 83 S CA -0.638 57.481 58.200 -0.134 0.000 1.077 83 S CB 0.648 63.813 63.200 -0.057 0.000 0.980 83 S HN 0.244 nan 8.310 nan 0.000 0.494 84 V N 5.852 125.522 119.914 -0.407 0.000 2.453 84 V HA -0.066 4.054 4.120 0.000 0.000 0.247 84 V C 2.687 178.685 176.094 -0.160 0.000 1.048 84 V CA 1.954 64.031 62.300 -0.372 0.000 1.049 84 V CB -1.176 30.446 31.823 -0.336 0.000 0.672 84 V HN 0.924 nan 8.190 nan 0.000 0.457 85 A N 0.076 122.826 122.820 -0.117 0.000 1.883 85 A HA -0.241 4.079 4.320 0.000 0.000 0.217 85 A C 2.175 179.736 177.584 -0.038 0.000 1.186 85 A CA 2.275 54.278 52.037 -0.057 0.000 0.624 85 A CB -0.595 18.376 19.000 -0.048 0.000 0.822 85 A HN 0.445 nan 8.150 nan 0.000 0.444 86 L N -0.241 120.951 121.223 -0.053 0.000 2.093 86 L HA -0.081 4.259 4.340 0.000 0.000 0.208 86 L C 2.490 179.350 176.870 -0.016 0.000 1.085 86 L CA 2.225 57.043 54.840 -0.037 0.000 0.755 86 L CB -0.583 41.454 42.059 -0.036 0.000 0.904 86 L HN 0.498 nan 8.230 nan 0.000 0.435 87 R N -0.504 119.984 120.500 -0.019 0.000 2.083 87 R HA -0.194 4.146 4.340 0.000 0.000 0.237 87 R C 1.757 178.066 176.300 0.016 0.000 1.137 87 R CA 2.097 58.205 56.100 0.013 0.000 0.951 87 R CB -0.399 29.921 30.300 0.032 0.000 0.851 87 R HN 0.377 nan 8.270 nan 0.000 0.434 88 D N 0.214 120.617 120.400 0.004 0.000 2.144 88 D HA -0.093 4.547 4.640 0.000 0.000 0.200 88 D C 1.700 178.025 176.300 0.041 0.000 0.978 88 D CA 1.497 55.508 54.000 0.018 0.000 0.833 88 D CB -0.192 40.613 40.800 0.009 0.000 0.961 88 D HN 0.413 nan 8.370 nan 0.000 0.470 89 A N -0.041 122.812 122.820 0.056 0.000 1.929 89 A HA -0.132 4.188 4.320 0.000 0.000 0.216 89 A C 2.327 179.952 177.584 0.070 0.000 1.176 89 A CA 0.927 53.028 52.037 0.106 0.000 0.628 89 A CB -0.740 18.316 19.000 0.094 0.000 0.816 89 A HN 0.347 nan 8.150 nan 0.000 0.444 90 C N -0.809 118.511 119.300 0.033 0.000 2.448 90 C HA 0.198 4.658 4.460 0.000 0.000 0.280 90 C C 3.091 178.091 174.990 0.017 0.000 1.398 90 C CA 0.402 59.432 59.018 0.021 0.000 1.774 90 C CB -1.270 26.476 27.740 0.011 0.000 1.888 90 C HN 0.685 nan 8.230 nan 0.000 0.519 91 A N 0.439 123.273 122.820 0.023 0.000 2.066 91 A HA -0.126 4.194 4.320 0.000 0.000 0.218 91 A C 2.036 179.627 177.584 0.010 0.000 1.157 91 A CA 1.088 53.136 52.037 0.018 0.000 0.670 91 A CB -0.419 18.596 19.000 0.024 0.000 0.804 91 A HN 0.688 nan 8.150 nan 0.000 0.453 92 E N -0.255 119.956 120.200 0.018 0.000 2.274 92 E HA 0.005 4.355 4.350 0.000 0.000 0.194 92 E C -0.194 176.390 176.600 -0.027 0.000 0.996 92 E CA -0.147 56.258 56.400 0.008 0.000 0.840 92 E CB -0.200 29.521 29.700 0.034 0.000 0.772 92 E HN 0.580 nan 8.360 nan 0.000 0.491 93 L N 1.775 122.981 121.223 -0.027 0.000 2.559 93 L HA -0.071 4.269 4.340 0.000 0.000 0.274 93 L C 1.591 178.375 176.870 -0.143 0.000 1.205 93 L CA -0.161 54.638 54.840 -0.069 0.000 0.907 93 L CB 0.591 42.626 42.059 -0.039 0.000 1.153 93 L HN 0.116 nan 8.230 nan 0.000 0.490 94 S N 1.591 117.116 115.700 -0.292 0.000 2.468 94 S HA 0.184 4.654 4.470 0.000 0.000 0.226 94 S C 0.874 175.204 174.600 -0.450 0.000 1.051 94 S CA 0.117 57.973 58.200 -0.574 0.000 0.943 94 S CB 0.218 62.601 63.200 -1.361 0.000 0.810 94 S HN 0.647 nan 8.310 nan 0.000 0.509 95 A N 3.011 125.650 122.820 -0.302 0.000 2.313 95 A HA 0.657 4.977 4.320 0.000 0.000 0.261 95 A C -2.527 175.039 177.584 -0.030 0.000 1.090 95 A CA -1.543 50.443 52.037 -0.085 0.000 0.807 95 A CB -0.688 18.291 19.000 -0.035 0.000 1.055 95 A HN 0.301 nan 8.150 nan 0.000 0.492 96 P HA 0.275 nan 4.420 nan 0.000 0.268 96 P C -0.940 176.376 177.300 0.027 0.000 1.208 96 P CA 0.073 63.201 63.100 0.047 0.000 0.777 96 P CB 0.317 32.088 31.700 0.118 0.000 0.875 97 L N 3.433 124.661 121.223 0.009 0.000 2.376 97 L HA 0.538 4.878 4.340 0.000 0.000 0.275 97 L C -1.397 175.450 176.870 -0.038 0.000 0.987 97 L CA -0.369 54.465 54.840 -0.010 0.000 0.828 97 L CB 1.079 43.128 42.059 -0.016 0.000 1.249 97 L HN 0.117 nan 8.230 nan 0.000 0.409 98 I N 4.121 124.664 120.570 -0.047 0.000 2.362 98 I HA 0.396 4.566 4.170 0.000 0.000 0.289 98 I C 0.041 176.095 176.117 -0.105 0.000 0.994 98 I CA -0.215 61.027 61.300 -0.098 0.000 1.158 98 I CB 1.688 39.620 38.000 -0.113 0.000 1.315 98 I HN 0.602 nan 8.210 nan 0.000 0.451 99 E N 5.640 125.769 120.200 -0.117 0.000 2.229 99 E HA 0.491 4.841 4.350 0.000 0.000 0.283 99 E C -1.400 175.076 176.600 -0.208 0.000 1.030 99 E CA -0.389 55.922 56.400 -0.148 0.000 0.836 99 E CB 1.132 30.778 29.700 -0.090 0.000 1.068 99 E HN 0.386 nan 8.360 nan 0.000 0.401 100 V N 5.639 125.348 119.914 -0.341 0.000 2.540 100 V HA 0.308 4.428 4.120 0.000 0.000 0.302 100 V C -0.599 175.164 176.094 -0.552 0.000 1.035 100 V CA -0.758 61.291 62.300 -0.419 0.000 0.873 100 V CB 1.739 33.180 31.823 -0.635 0.000 0.992 100 V HN 0.693 nan 8.190 nan 0.000 0.428 101 H N 4.340 123.300 119.070 -0.182 0.000 2.600 101 H HA 0.498 5.054 4.556 0.000 0.000 0.357 101 H C 0.587 175.854 175.328 -0.101 0.000 1.106 101 H CA -0.486 55.494 56.048 -0.113 0.000 1.193 101 H CB 2.751 32.464 29.762 -0.081 0.000 1.594 101 H HN 0.483 nan 8.280 nan 0.000 0.526 102 I N 1.107 121.716 120.570 0.065 0.000 2.193 102 I HA -0.162 4.008 4.170 0.000 0.000 0.240 102 I C 1.302 177.452 176.117 0.054 0.000 1.084 102 I CA 0.832 62.167 61.300 0.058 0.000 1.365 102 I CB 0.071 38.135 38.000 0.107 0.000 1.064 102 I HN 0.426 nan 8.210 nan 0.000 0.410 103 S N 0.935 116.670 115.700 0.059 0.000 2.632 103 S HA 0.139 4.609 4.470 0.000 0.000 0.267 103 S C 0.165 174.764 174.600 -0.001 0.000 1.276 103 S CA -0.727 57.488 58.200 0.026 0.000 0.998 103 S CB 0.925 64.135 63.200 0.016 0.000 0.953 103 S HN 0.211 nan 8.310 nan 0.000 0.547 104 N N 1.351 120.041 118.700 -0.016 0.000 2.400 104 N HA 0.023 4.763 4.740 0.000 0.000 0.267 104 N C 0.734 176.180 175.510 -0.106 0.000 1.208 104 N CA -0.046 52.985 53.050 -0.032 0.000 0.951 104 N CB 0.481 38.970 38.487 0.003 0.000 1.227 104 N HN 0.555 nan 8.380 nan 0.000 0.488 105 V N 4.587 124.362 119.914 -0.232 0.000 3.026 105 V HA -0.136 3.984 4.120 0.000 0.000 0.265 105 V C 1.300 177.126 176.094 -0.446 0.000 1.121 105 V CA 1.450 63.513 62.300 -0.396 0.000 1.142 105 V CB -0.699 30.750 31.823 -0.625 0.000 0.730 105 V HN 0.694 nan 8.190 nan 0.000 0.503 106 H N -0.970 118.022 119.070 -0.130 0.000 2.575 106 H HA 0.344 4.900 4.556 0.000 0.000 0.267 106 H C 1.856 177.122 175.328 -0.103 0.000 0.966 106 H CA 0.840 56.819 56.048 -0.116 0.000 1.165 106 H CB 0.342 30.052 29.762 -0.086 0.000 1.433 106 H HN 0.501 nan 8.280 nan 0.000 0.544 107 A N 0.864 123.677 122.820 -0.012 0.000 2.379 107 A HA 0.183 4.503 4.320 0.000 0.000 0.236 107 A C 1.360 178.903 177.584 -0.069 0.000 1.272 107 A CA -0.216 51.804 52.037 -0.029 0.000 0.886 107 A CB 0.184 19.174 19.000 -0.017 0.000 0.962 107 A HN 0.162 nan 8.150 nan 0.000 0.504 108 R N -0.319 120.108 120.500 -0.122 0.000 3.006 108 R HA 0.464 4.804 4.340 0.000 0.000 0.150 108 R C -0.591 175.578 176.300 -0.219 0.000 1.285 108 R CA -0.864 55.138 56.100 -0.164 0.000 0.813 108 R CB -0.120 30.059 30.300 -0.201 0.000 1.582 108 R HN 0.216 nan 8.270 nan 0.000 0.441 109 E N 1.456 121.443 120.200 -0.355 0.000 2.408 109 E HA -0.046 4.304 4.350 0.000 0.000 0.259 109 E C 0.696 177.008 176.600 -0.479 0.000 1.110 109 E CA 0.027 56.156 56.400 -0.451 0.000 0.929 109 E CB 0.506 29.741 29.700 -0.775 0.000 0.971 109 E HN 0.334 nan 8.360 nan 0.000 0.438 110 E N 1.151 121.177 120.200 -0.290 0.000 2.150 110 E HA -0.134 4.216 4.350 0.000 0.000 0.193 110 E C 1.669 178.175 176.600 -0.157 0.000 0.985 110 E CA 0.749 57.055 56.400 -0.157 0.000 0.814 110 E CB -0.067 29.611 29.700 -0.037 0.000 0.752 110 E HN 0.625 nan 8.360 nan 0.000 0.466 111 F N -0.242 119.645 119.950 -0.106 0.000 2.502 111 F HA 0.098 4.625 4.527 0.000 0.000 0.298 111 F C 1.874 177.501 175.800 -0.287 0.000 1.111 111 F CA 0.420 58.342 58.000 -0.130 0.000 1.445 111 F CB -0.471 38.469 39.000 -0.098 0.000 1.081 111 F HN -0.172 nan 8.300 nan 0.000 0.558 112 R N 0.704 120.750 120.500 -0.757 0.000 2.236 112 R HA 0.103 4.443 4.340 0.000 0.000 0.208 112 R C 1.755 177.792 176.300 -0.439 0.000 1.036 112 R CA 0.492 56.060 56.100 -0.888 0.000 1.001 112 R CB -0.275 29.556 30.300 -0.783 0.000 0.896 112 R HN 0.364 nan 8.270 nan 0.000 0.464 113 R N -0.094 120.259 120.500 -0.245 0.000 2.299 113 R HA 0.024 4.364 4.340 0.000 0.000 0.197 113 R C 0.596 176.934 176.300 0.065 0.000 0.971 113 R CA 0.291 56.346 56.100 -0.074 0.000 1.030 113 R CB 0.009 30.346 30.300 0.062 0.000 0.932 113 R HN 0.229 nan 8.270 nan 0.000 0.477 114 H N 0.159 119.216 119.070 -0.023 0.000 2.457 114 H HA 0.310 4.866 4.556 0.000 0.000 0.335 114 H C -1.310 174.057 175.328 0.065 0.000 1.115 114 H CA -0.156 55.887 56.048 -0.008 0.000 1.219 114 H CB 1.928 31.650 29.762 -0.066 0.000 1.471 114 H HN -0.125 nan 8.280 nan 0.000 0.491 115 S N 4.238 119.513 115.700 -0.709 0.000 2.594 115 S HA 0.207 4.677 4.470 0.000 0.000 0.296 115 S C -0.190 174.040 174.600 -0.616 0.000 1.124 115 S CA -0.621 57.305 58.200 -0.457 0.000 1.011 115 S CB 0.606 63.718 63.200 -0.147 0.000 1.016 115 S HN 0.594 nan 8.310 nan 0.000 0.485 116 Y N 3.700 123.833 120.300 -0.279 0.000 2.439 116 Y HA 0.126 4.676 4.550 0.000 0.000 0.292 116 Y C 1.720 177.579 175.900 -0.069 0.000 1.130 116 Y CA 1.036 59.072 58.100 -0.107 0.000 1.254 116 Y CB -0.061 38.405 38.460 0.010 0.000 1.000 116 Y HN 0.605 nan 8.280 nan 0.000 0.554 117 L N -2.072 119.186 121.223 0.059 0.000 2.249 117 L HA -0.088 4.252 4.340 0.000 0.000 0.207 117 L C 2.325 179.196 176.870 0.003 0.000 1.090 117 L CA 0.571 55.430 54.840 0.031 0.000 0.802 117 L CB -0.555 41.509 42.059 0.009 0.000 0.947 117 L HN -0.022 nan 8.230 nan 0.000 0.453 118 S N 0.627 116.315 115.700 -0.020 0.000 2.365 118 S HA -0.122 4.348 4.470 0.000 0.000 0.225 118 S C -0.339 174.252 174.600 -0.014 0.000 1.039 118 S CA 1.718 59.906 58.200 -0.020 0.000 1.033 118 S CB -1.158 62.026 63.200 -0.027 0.000 0.887 118 S HN 0.309 nan 8.310 nan 0.000 0.447 119 P HA -0.020 nan 4.420 nan 0.000 0.218 119 P C 1.159 178.466 177.300 0.012 0.000 1.149 119 P CA 0.834 63.938 63.100 0.008 0.000 0.817 119 P CB -0.217 31.498 31.700 0.025 0.000 0.785 120 I N -5.357 115.223 120.570 0.016 0.000 3.956 120 I HA 0.391 4.561 4.170 0.000 0.000 0.333 120 I C 0.768 176.886 176.117 0.002 0.000 1.302 120 I CA -0.785 60.524 61.300 0.015 0.000 1.122 120 I CB -0.724 37.291 38.000 0.026 0.000 1.013 120 I HN -0.256 nan 8.210 nan 0.000 0.405 121 A N 0.606 123.420 122.820 -0.009 0.000 2.264 121 A HA 0.604 4.924 4.320 0.000 0.000 0.304 121 A C 1.284 178.847 177.584 -0.035 0.000 1.100 121 A CA 0.019 52.041 52.037 -0.025 0.000 0.839 121 A CB 0.288 19.265 19.000 -0.038 0.000 1.121 121 A HN 0.289 nan 8.150 nan 0.000 0.496 122 T N 0.220 114.744 114.554 -0.049 0.000 2.812 122 T HA 0.317 4.667 4.350 0.000 0.000 0.264 122 T C 0.935 175.561 174.700 -0.125 0.000 1.042 122 T CA 1.401 63.461 62.100 -0.066 0.000 1.140 122 T CB -0.186 68.650 68.868 -0.053 0.000 0.870 122 T HN 1.291 nan 8.240 nan 0.000 0.445 123 G N -0.346 108.358 108.800 -0.160 0.000 2.623 123 G HA2 0.541 4.501 3.960 0.000 0.000 0.290 123 G HA3 0.541 4.501 3.960 0.000 0.000 0.290 123 G C -2.127 172.689 174.900 -0.141 0.000 1.437 123 G CA -0.647 44.343 45.100 -0.183 0.000 0.798 123 G HN 0.126 nan 8.290 nan 0.000 0.488 124 V N 0.440 120.289 119.914 -0.109 0.000 2.638 124 V HA 0.572 4.692 4.120 0.000 0.000 0.306 124 V C -0.544 175.514 176.094 -0.059 0.000 1.052 124 V CA -0.557 61.706 62.300 -0.062 0.000 0.885 124 V CB 1.649 33.473 31.823 0.003 0.000 0.999 124 V HN 0.667 nan 8.190 nan 0.000 0.424 125 I N 4.340 124.870 120.570 -0.067 0.000 2.406 125 I HA 0.664 4.834 4.170 0.000 0.000 0.290 125 I C -0.784 175.322 176.117 -0.018 0.000 0.999 125 I CA -0.786 60.479 61.300 -0.059 0.000 1.124 125 I CB 2.034 39.973 38.000 -0.101 0.000 1.289 125 I HN 0.293 nan 8.210 nan 0.000 0.441 126 V N 4.540 124.464 119.914 0.017 0.000 2.709 126 V HA 0.616 4.736 4.120 0.000 0.000 0.308 126 V C 0.744 176.854 176.094 0.026 0.000 1.062 126 V CA 0.025 62.354 62.300 0.048 0.000 0.901 126 V CB 1.723 33.578 31.823 0.054 0.000 1.003 126 V HN 1.007 nan 8.190 nan 0.000 0.425 127 G N 3.764 112.578 108.800 0.024 0.000 2.168 127 G HA2 -0.234 3.726 3.960 0.000 0.000 0.263 127 G HA3 -0.234 3.726 3.960 0.000 0.000 0.263 127 G C 0.445 175.353 174.900 0.014 0.000 0.977 127 G CA 0.605 45.715 45.100 0.017 0.000 0.659 127 G HN 0.678 nan 8.290 nan 0.000 0.533 128 L N 0.580 121.807 121.223 0.006 0.000 2.653 128 L HA 0.448 4.788 4.340 0.000 0.000 0.231 128 L C 1.878 178.758 176.870 0.016 0.000 1.153 128 L CA 0.286 55.130 54.840 0.007 0.000 0.933 128 L CB -0.512 41.547 42.059 -0.001 0.000 1.175 128 L HN 0.898 nan 8.230 nan 0.000 0.473 129 G N 0.554 109.368 108.800 0.023 0.000 2.569 129 G HA2 -0.417 3.543 3.960 0.000 0.000 0.259 129 G HA3 -0.417 3.543 3.960 0.000 0.000 0.259 129 G C 0.914 175.862 174.900 0.079 0.000 1.263 129 G CA 0.413 45.542 45.100 0.048 0.000 0.928 129 G HN 0.076 nan 8.290 nan 0.000 0.572 130 I N -0.622 120.019 120.570 0.118 0.000 2.423 130 I HA 0.032 4.202 4.170 0.000 0.000 0.254 130 I C 2.464 178.703 176.117 0.204 0.000 1.151 130 I CA 3.165 64.587 61.300 0.203 0.000 1.421 130 I CB -1.173 36.893 38.000 0.110 0.000 1.079 130 I HN 0.798 nan 8.210 nan 0.000 0.431 131 Q N 0.563 120.425 119.800 0.105 0.000 2.364 131 Q HA -0.072 4.268 4.340 0.000 0.000 0.207 131 Q C 2.369 178.406 176.000 0.062 0.000 0.970 131 Q CA 0.997 56.846 55.803 0.078 0.000 0.888 131 Q CB -0.362 28.403 28.738 0.046 0.000 0.951 131 Q HN 0.777 nan 8.270 nan 0.000 0.469 132 G N -0.240 108.571 108.800 0.019 0.000 2.442 132 G HA2 -0.273 3.687 3.960 0.000 0.000 0.219 132 G HA3 -0.273 3.687 3.960 0.000 0.000 0.219 132 G C 0.819 175.656 174.900 -0.105 0.000 1.141 132 G CA 0.739 45.790 45.100 -0.081 0.000 0.763 132 G HN 0.401 nan 8.290 nan 0.000 0.554 133 Y N 0.563 120.855 120.300 -0.014 0.000 2.181 133 Y HA -0.003 4.547 4.550 0.000 0.000 0.288 133 Y C 2.791 178.687 175.900 -0.006 0.000 1.146 133 Y CA 0.935 59.024 58.100 -0.019 0.000 1.164 133 Y CB -0.252 38.187 38.460 -0.034 0.000 0.982 133 Y HN 0.074 nan 8.280 nan 0.000 0.515 134 L N -0.755 120.565 121.223 0.161 0.000 2.156 134 L HA -0.172 4.168 4.340 0.000 0.000 0.208 134 L C 2.019 178.934 176.870 0.075 0.000 1.095 134 L CA 0.925 55.822 54.840 0.095 0.000 0.770 134 L CB -0.590 41.510 42.059 0.069 0.000 0.914 134 L HN 0.283 nan 8.230 nan 0.000 0.439 135 L N -0.248 121.012 121.223 0.062 0.000 2.156 135 L HA -0.065 4.275 4.340 0.000 0.000 0.208 135 L C 2.872 179.789 176.870 0.078 0.000 1.095 135 L CA 0.784 55.659 54.840 0.059 0.000 0.770 135 L CB -0.637 41.442 42.059 0.033 0.000 0.914 135 L HN 0.201 nan 8.230 nan 0.000 0.439 136 A N 0.226 123.079 122.820 0.054 0.000 1.930 136 A HA -0.125 4.195 4.320 0.000 0.000 0.217 136 A C 2.260 179.925 177.584 0.136 0.000 1.175 136 A CA 1.184 53.261 52.037 0.067 0.000 0.627 136 A CB -0.560 18.441 19.000 0.002 0.000 0.815 136 A HN 0.328 nan 8.150 nan 0.000 0.443 137 L N -1.253 120.035 121.223 0.109 0.000 2.083 137 L HA -0.165 4.175 4.340 0.000 0.000 0.209 137 L C 2.806 179.735 176.870 0.099 0.000 1.083 137 L CA 1.682 56.579 54.840 0.096 0.000 0.752 137 L CB -0.356 41.745 42.059 0.070 0.000 0.899 137 L HN 0.425 nan 8.230 nan 0.000 0.433 138 R N -0.993 119.570 120.500 0.105 0.000 2.092 138 R HA -0.229 4.111 4.340 0.000 0.000 0.231 138 R C 2.425 178.805 176.300 0.132 0.000 1.119 138 R CA 1.440 57.597 56.100 0.096 0.000 0.970 138 R CB -0.356 29.994 30.300 0.084 0.000 0.864 138 R HN 0.288 nan 8.270 nan 0.000 0.440 139 Y N 0.972 121.312 120.300 0.066 0.000 2.128 139 Y HA -0.220 4.330 4.550 0.000 0.000 0.284 139 Y C 1.697 177.691 175.900 0.156 0.000 1.154 139 Y CA 1.768 59.933 58.100 0.109 0.000 1.149 139 Y CB -0.248 38.236 38.460 0.040 0.000 0.976 139 Y HN 0.030 nan 8.280 nan 0.000 0.505 140 L N -0.234 121.035 121.223 0.077 0.000 2.093 140 L HA -0.182 4.158 4.340 0.000 0.000 0.208 140 L C 2.790 179.649 176.870 -0.019 0.000 1.085 140 L CA 1.068 55.904 54.840 -0.006 0.000 0.755 140 L CB -0.903 41.208 42.059 0.086 0.000 0.904 140 L HN 0.367 nan 8.230 nan 0.000 0.435 141 A N -0.341 122.483 122.820 0.007 0.000 1.930 141 A HA -0.218 4.102 4.320 0.000 0.000 0.217 141 A C 2.158 179.720 177.584 -0.036 0.000 1.175 141 A CA 1.634 53.669 52.037 -0.004 0.000 0.627 141 A CB -0.335 18.671 19.000 0.010 0.000 0.815 141 A HN 0.318 nan 8.150 nan 0.000 0.443 142 E N -0.996 119.170 120.200 -0.056 0.000 2.358 142 E HA -0.072 4.279 4.350 0.000 0.000 0.195 142 E C 0.952 177.382 176.600 -0.283 0.000 1.010 142 E CA 0.780 57.099 56.400 -0.136 0.000 0.856 142 E CB -0.183 29.444 29.700 -0.121 0.000 0.795 142 E HN 0.782 nan 8.360 nan 0.000 0.504 143 H N -1.865 117.064 119.070 -0.234 0.000 2.652 143 H HA 0.354 4.910 4.556 0.000 0.000 0.274 143 H C 0.591 175.847 175.328 -0.120 0.000 1.021 143 H CA 0.332 56.247 56.048 -0.222 0.000 1.187 143 H CB 0.616 30.140 29.762 -0.398 0.000 1.505 143 H HN 0.112 nan 8.280 nan 0.000 0.530 144 V N 0.000 119.908 119.914 -0.011 0.000 2.409 144 V HA 0.000 4.120 4.120 0.000 0.000 0.244 144 V CA 0.000 62.303 62.300 0.005 0.000 1.235 144 V CB 0.000 31.827 31.823 0.007 0.000 1.184 144 V HN 0.000 nan 8.190 nan 0.000 0.556