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 1dqj_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAT LSVTPGDSVS LScRASQSIS NNLHWYQQKS HESPRLLIKY DATA SEQUENCE ASQSISGIPS RFSGSGSGTD FTLSINSVET EDFGMYFcQQ SNSWPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.278 176.300 -0.037 0.000 2.045 1 D CA 0.000 53.970 54.000 -0.050 0.000 0.868 1 D CB 0.000 40.779 40.800 -0.035 0.000 0.688 2 I N 2.558 123.103 120.570 -0.040 0.000 2.741 2 I HA 0.130 4.300 4.170 -0.000 0.000 0.288 2 I C -0.079 176.018 176.117 -0.034 0.000 1.192 2 I CA 0.022 61.304 61.300 -0.030 0.000 1.426 2 I CB 0.917 38.896 38.000 -0.035 0.000 1.367 2 I HN -0.040 nan 8.210 nan 0.000 0.563 3 V N 8.129 128.033 119.914 -0.016 0.000 2.427 3 V HA 0.370 4.490 4.120 -0.000 0.000 0.286 3 V C 0.132 176.222 176.094 -0.006 0.000 1.034 3 V CA -0.590 61.706 62.300 -0.008 0.000 0.893 3 V CB 1.560 33.385 31.823 0.004 0.000 0.982 3 V HN 0.442 nan 8.190 nan 0.000 0.452 4 L N 4.318 125.538 121.223 -0.006 0.000 2.305 4 L HA 0.543 4.882 4.340 -0.000 0.000 0.284 4 L C -0.012 176.871 176.870 0.023 0.000 1.013 4 L CA -0.211 54.622 54.840 -0.011 0.000 0.819 4 L CB 1.890 43.912 42.059 -0.062 0.000 1.227 4 L HN 0.572 nan 8.230 nan 0.000 0.417 5 T N 2.762 117.337 114.554 0.035 0.000 2.758 5 T HA 0.382 4.732 4.350 -0.000 0.000 0.285 5 T C -0.294 174.445 174.700 0.065 0.000 0.981 5 T CA -0.534 61.595 62.100 0.048 0.000 0.965 5 T CB 1.332 70.227 68.868 0.045 0.000 0.927 5 T HN 0.480 nan 8.240 nan 0.000 0.448 6 Q N 1.808 121.650 119.800 0.070 0.000 2.266 6 Q HA 0.721 5.061 4.340 -0.000 0.000 0.261 6 Q C -0.445 175.601 176.000 0.075 0.000 0.985 6 Q CA -0.859 55.001 55.803 0.095 0.000 0.873 6 Q CB 1.847 30.646 28.738 0.101 0.000 1.306 6 Q HN 0.804 nan 8.270 nan 0.000 0.447 7 S N 0.687 116.438 115.700 0.086 0.000 2.537 7 S HA 0.678 5.148 4.470 -0.000 0.000 0.270 7 S C -2.933 171.698 174.600 0.052 0.000 1.142 7 S CA -1.432 56.801 58.200 0.055 0.000 0.870 7 S CB 1.695 64.922 63.200 0.046 0.000 1.112 7 S HN 0.253 nan 8.310 nan 0.000 0.466 8 P HA 0.473 nan 4.420 nan 0.000 0.276 8 P C 0.785 178.095 177.300 0.017 0.000 1.261 8 P CA -0.492 62.619 63.100 0.019 0.000 0.800 8 P CB 0.400 32.107 31.700 0.011 0.000 1.066 9 A N -0.139 122.683 122.820 0.005 0.000 1.972 9 A HA 0.002 4.322 4.320 -0.000 0.000 0.219 9 A C 1.114 178.694 177.584 -0.007 0.000 1.169 9 A CA 1.990 54.023 52.037 -0.006 0.000 0.635 9 A CB -0.866 18.123 19.000 -0.018 0.000 0.810 9 A HN 0.593 nan 8.150 nan 0.000 0.446 10 T N -1.744 112.809 114.554 -0.001 0.000 2.894 10 T HA 0.576 4.926 4.350 -0.000 0.000 0.309 10 T C -1.695 173.023 174.700 0.030 0.000 1.208 10 T CA -0.482 61.627 62.100 0.015 0.000 1.016 10 T CB 1.064 69.927 68.868 -0.007 0.000 1.192 10 T HN 0.271 nan 8.240 nan 0.000 0.491 11 L N 2.750 124.010 121.223 0.062 0.000 2.470 11 L HA 0.622 4.962 4.340 -0.000 0.000 0.268 11 L C -0.754 176.196 176.870 0.134 0.000 0.964 11 L CA -0.535 54.347 54.840 0.070 0.000 0.839 11 L CB 2.264 44.345 42.059 0.036 0.000 1.276 11 L HN 0.665 nan 8.230 nan 0.000 0.403 12 S N 3.433 119.221 115.700 0.146 0.000 2.433 12 S HA 0.688 5.158 4.470 -0.000 0.000 0.310 12 S C -0.479 174.240 174.600 0.199 0.000 1.097 12 S CA -0.561 57.772 58.200 0.221 0.000 1.103 12 S CB 1.415 64.768 63.200 0.255 0.000 0.992 12 S HN 0.444 nan 8.310 nan 0.000 0.469 13 V N 1.276 121.349 119.914 0.265 0.000 3.141 13 V HA 0.768 4.888 4.120 -0.000 0.000 0.312 13 V C -0.335 175.910 176.094 0.251 0.000 1.157 13 V CA -0.841 61.583 62.300 0.206 0.000 1.041 13 V CB 1.765 33.669 31.823 0.135 0.000 1.071 13 V HN 0.570 nan 8.190 nan 0.000 0.441 14 T N 3.208 117.857 114.554 0.158 0.000 2.795 14 T HA 0.537 4.887 4.350 -0.000 0.000 0.282 14 T C -2.722 172.077 174.700 0.165 0.000 0.980 14 T CA -1.006 61.171 62.100 0.129 0.000 1.012 14 T CB 1.270 70.171 68.868 0.054 0.000 0.936 14 T HN 0.729 nan 8.240 nan 0.000 0.457 15 P HA 0.185 nan 4.420 nan 0.000 0.261 15 P C 1.025 178.368 177.300 0.071 0.000 1.173 15 P CA 1.087 64.298 63.100 0.185 0.000 0.760 15 P CB 0.288 32.098 31.700 0.184 0.000 0.783 16 G N 2.141 110.955 108.800 0.024 0.000 2.307 16 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.210 16 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.210 16 G C -0.064 174.821 174.900 -0.025 0.000 1.005 16 G CA -0.416 44.679 45.100 -0.007 0.000 0.634 16 G HN 0.494 nan 8.290 nan 0.000 0.496 17 D N 1.254 121.645 120.400 -0.014 0.000 2.344 17 D HA 0.596 5.236 4.640 -0.000 0.000 0.244 17 D C 0.406 176.664 176.300 -0.070 0.000 1.134 17 D CA 0.418 54.401 54.000 -0.029 0.000 0.930 17 D CB 1.390 42.186 40.800 -0.006 0.000 1.175 17 D HN 0.185 nan 8.370 nan 0.000 0.437 18 S N -0.229 115.425 115.700 -0.076 0.000 2.651 18 S HA 0.628 5.098 4.470 -0.000 0.000 0.291 18 S C -0.416 174.118 174.600 -0.110 0.000 1.141 18 S CA -0.734 57.400 58.200 -0.110 0.000 1.027 18 S CB 2.052 65.193 63.200 -0.098 0.000 1.043 18 S HN 0.283 nan 8.310 nan 0.000 0.530 19 V N 1.106 120.933 119.914 -0.146 0.000 3.147 19 V HA 0.743 4.863 4.120 -0.000 0.000 0.306 19 V C -1.466 174.529 176.094 -0.165 0.000 1.209 19 V CA -0.380 61.834 62.300 -0.143 0.000 1.023 19 V CB 2.557 34.280 31.823 -0.166 0.000 1.059 19 V HN 0.830 nan 8.190 nan 0.000 0.435 20 S N 5.273 120.889 115.700 -0.140 0.000 2.647 20 S HA 0.686 5.156 4.470 -0.000 0.000 0.300 20 S C -0.990 173.531 174.600 -0.132 0.000 1.129 20 S CA -0.448 57.665 58.200 -0.145 0.000 1.029 20 S CB 1.166 64.310 63.200 -0.093 0.000 1.007 20 S HN 0.623 nan 8.310 nan 0.000 0.484 21 L N 2.402 123.510 121.223 -0.192 0.000 2.307 21 L HA 0.630 4.970 4.340 -0.000 0.000 0.284 21 L C 0.388 177.279 176.870 0.036 0.000 1.023 21 L CA -0.562 54.214 54.840 -0.105 0.000 0.810 21 L CB 1.783 43.735 42.059 -0.179 0.000 1.231 21 L HN 0.563 nan 8.230 nan 0.000 0.423 22 S N 1.881 117.671 115.700 0.150 0.000 2.565 22 S HA 0.586 5.056 4.470 -0.000 0.000 0.290 22 S C -0.850 173.961 174.600 0.353 0.000 1.150 22 S CA -0.483 57.863 58.200 0.244 0.000 1.058 22 S CB 1.461 64.743 63.200 0.136 0.000 1.032 22 S HN 0.757 nan 8.310 nan 0.000 0.510 23 c N 4.845 123.672 118.600 0.378 0.000 2.607 23 c HA 0.749 5.318 4.570 -0.000 0.000 0.350 23 c C -1.038 173.196 174.090 0.241 0.000 1.101 23 c CA -0.539 55.929 56.329 0.232 0.000 1.282 23 c CB 0.284 42.800 42.510 0.010 0.000 1.825 23 c HN 1.060 nan 8.230 nan 0.000 0.460 24 R N 3.298 123.891 120.500 0.156 0.000 2.562 24 R HA 0.811 5.150 4.340 -0.000 0.000 0.298 24 R C -0.282 176.085 176.300 0.112 0.000 0.961 24 R CA 0.115 56.310 56.100 0.159 0.000 0.881 24 R CB 1.864 32.226 30.300 0.103 0.000 1.159 24 R HN 0.943 nan 8.270 nan 0.000 0.450 25 A N 0.901 123.806 122.820 0.142 0.000 2.312 25 A HA 0.346 4.665 4.320 -0.000 0.000 0.328 25 A C 0.719 178.341 177.584 0.063 0.000 1.158 25 A CA -0.403 51.682 52.037 0.079 0.000 0.821 25 A CB 1.057 20.114 19.000 0.094 0.000 1.170 25 A HN 0.890 nan 8.150 nan 0.000 0.490 26 S N 0.987 116.708 115.700 0.035 0.000 2.481 26 S HA 0.017 4.487 4.470 -0.000 0.000 0.231 26 S C 0.575 175.193 174.600 0.030 0.000 0.996 26 S CA 0.797 59.014 58.200 0.028 0.000 0.942 26 S CB -0.200 63.010 63.200 0.017 0.000 0.768 26 S HN 0.736 nan 8.310 nan 0.000 0.520 27 Q N 0.512 120.333 119.800 0.036 0.000 2.456 27 Q HA 0.515 4.855 4.340 -0.000 0.000 0.283 27 Q C -1.122 174.913 176.000 0.059 0.000 1.084 27 Q CA -0.627 55.199 55.803 0.038 0.000 0.801 27 Q CB 2.082 30.838 28.738 0.029 0.000 1.434 27 Q HN 0.231 nan 8.270 nan 0.000 0.419 28 S N 1.087 116.821 115.700 0.058 0.000 2.549 28 S HA 0.239 4.709 4.470 -0.000 0.000 0.283 28 S C 0.445 175.099 174.600 0.089 0.000 1.320 28 S CA -0.225 58.023 58.200 0.079 0.000 1.058 28 S CB 0.032 63.265 63.200 0.055 0.000 0.882 28 S HN 0.583 nan 8.310 nan 0.000 0.498 29 I N 1.329 121.982 120.570 0.138 0.000 3.817 29 I HA 0.348 4.518 4.170 -0.000 0.000 0.325 29 I C 0.572 176.776 176.117 0.144 0.000 1.550 29 I CA -0.723 60.637 61.300 0.101 0.000 1.100 29 I CB -0.520 37.489 38.000 0.015 0.000 1.216 29 I HN 0.632 nan 8.210 nan 0.000 0.481 30 S N 3.343 119.143 115.700 0.166 0.000 4.138 30 S HA -0.372 4.098 4.470 -0.000 0.000 0.574 30 S C 0.921 175.680 174.600 0.265 0.000 1.895 30 S CA 2.290 60.583 58.200 0.155 0.000 4.239 30 S CB -1.263 61.998 63.200 0.102 0.000 0.264 30 S HN 0.949 nan 8.310 nan 0.000 0.489 31 N N 1.491 120.316 118.700 0.207 0.000 2.204 31 N HA 0.249 4.989 4.740 -0.000 0.000 0.219 31 N C -0.450 175.137 175.510 0.128 0.000 1.151 31 N CA -0.045 53.156 53.050 0.253 0.000 0.867 31 N CB -0.232 38.376 38.487 0.201 0.000 1.043 31 N HN 0.494 nan 8.380 nan 0.000 0.516 32 N N 1.404 120.124 118.700 0.032 0.000 3.111 32 N HA 0.089 4.829 4.740 -0.000 0.000 0.302 32 N C -1.237 173.910 175.510 -0.604 0.000 1.317 32 N CA -0.035 52.929 53.050 -0.143 0.000 1.151 32 N CB 0.309 38.807 38.487 0.018 0.000 1.456 32 N HN 0.293 nan 8.380 nan 0.000 0.547 33 L N 1.491 122.192 121.223 -0.870 0.000 2.362 33 L HA 0.431 4.771 4.340 -0.000 0.000 0.275 33 L C -1.004 175.185 176.870 -1.136 0.000 0.998 33 L CA -0.578 53.606 54.840 -1.094 0.000 0.820 33 L CB 0.988 42.116 42.059 -1.552 0.000 1.270 33 L HN 0.355 nan 8.230 nan 0.000 0.415 34 H N 2.993 121.711 119.070 -0.587 0.000 2.679 34 H HA 0.345 4.901 4.556 -0.000 0.000 0.367 34 H C -1.515 173.516 175.328 -0.496 0.000 1.162 34 H CA -0.403 55.367 56.048 -0.464 0.000 1.181 34 H CB 1.538 31.032 29.762 -0.447 0.000 1.693 34 H HN 0.590 nan 8.280 nan 0.000 0.538 35 W N 1.514 122.722 121.300 -0.153 0.000 2.587 35 W HA 0.392 5.052 4.660 -0.000 0.000 0.324 35 W C -0.892 175.493 176.519 -0.223 0.000 1.040 35 W CA -0.516 56.787 57.345 -0.069 0.000 1.222 35 W CB 1.010 30.463 29.460 -0.011 0.000 1.381 35 W HN 0.416 nan 8.180 nan 0.000 0.483 36 Y N 1.405 121.931 120.300 0.376 0.000 2.485 36 Y HA 0.371 4.921 4.550 -0.000 0.000 0.345 36 Y C 0.060 176.075 175.900 0.191 0.000 0.998 36 Y CA -1.231 57.012 58.100 0.237 0.000 1.059 36 Y CB 2.195 40.791 38.460 0.227 0.000 1.234 36 Y HN 0.303 nan 8.280 nan 0.000 0.461 37 Q N 2.503 122.389 119.800 0.143 0.000 2.309 37 Q HA 0.462 4.802 4.340 -0.000 0.000 0.264 37 Q C -1.608 174.354 176.000 -0.064 0.000 1.008 37 Q CA -0.911 54.752 55.803 -0.234 0.000 0.853 37 Q CB 1.978 30.499 28.738 -0.361 0.000 1.314 37 Q HN 0.799 nan 8.270 nan 0.000 0.448 38 Q N 3.342 123.077 119.800 -0.109 0.000 2.309 38 Q HA 0.315 4.655 4.340 -0.000 0.000 0.254 38 Q C -1.484 174.504 176.000 -0.020 0.000 0.938 38 Q CA -0.666 55.142 55.803 0.008 0.000 0.789 38 Q CB 1.341 30.155 28.738 0.128 0.000 1.313 38 Q HN 0.483 nan 8.270 nan 0.000 0.438 39 K N 1.340 121.729 120.400 -0.017 0.000 2.098 39 K HA 0.313 4.633 4.320 -0.000 0.000 0.257 39 K C -0.003 176.597 176.600 0.001 0.000 0.999 39 K CA -0.418 55.865 56.287 -0.006 0.000 0.924 39 K CB 1.265 33.768 32.500 0.006 0.000 1.028 39 K HN 0.800 nan 8.250 nan 0.000 0.466 40 S N 0.583 116.256 115.700 -0.045 0.000 2.552 40 S HA -0.021 4.449 4.470 -0.000 0.000 0.289 40 S C 0.190 174.740 174.600 -0.083 0.000 1.304 40 S CA 0.000 58.128 58.200 -0.120 0.000 1.063 40 S CB -0.354 62.654 63.200 -0.320 0.000 0.848 40 S HN 0.864 nan 8.310 nan 0.000 0.499 41 H N -0.856 118.232 119.070 0.029 0.000 2.992 41 H HA -0.136 4.420 4.556 -0.000 0.000 0.266 41 H C -0.186 175.149 175.328 0.012 0.000 1.200 41 H CA 1.015 57.075 56.048 0.019 0.000 1.135 41 H CB -1.567 28.208 29.762 0.021 0.000 1.282 41 H HN 0.833 nan 8.280 nan 0.000 0.351 42 E N 0.493 120.760 120.200 0.111 0.000 2.416 42 E HA 0.442 4.792 4.350 -0.000 0.000 0.273 42 E C -0.374 176.241 176.600 0.025 0.000 0.935 42 E CA -0.399 56.036 56.400 0.059 0.000 0.784 42 E CB 1.992 31.720 29.700 0.046 0.000 1.301 42 E HN 0.222 nan 8.360 nan 0.000 0.454 43 S N 0.478 116.184 115.700 0.009 0.000 2.652 43 S HA 0.499 4.969 4.470 -0.000 0.000 0.270 43 S C -2.454 172.138 174.600 -0.013 0.000 1.243 43 S CA -1.294 56.894 58.200 -0.020 0.000 0.999 43 S CB 0.612 63.800 63.200 -0.020 0.000 0.973 43 S HN 0.172 nan 8.310 nan 0.000 0.544 44 P HA 0.311 nan 4.420 nan 0.000 0.269 44 P C -0.683 176.693 177.300 0.126 0.000 1.215 44 P CA -0.334 62.772 63.100 0.010 0.000 0.780 44 P CB 0.380 31.975 31.700 -0.175 0.000 0.898 45 R N 2.313 122.945 120.500 0.220 0.000 2.513 45 R HA 0.452 4.792 4.340 -0.000 0.000 0.301 45 R C -1.219 175.188 176.300 0.177 0.000 0.968 45 R CA -1.027 55.176 56.100 0.172 0.000 0.872 45 R CB 0.706 31.031 30.300 0.041 0.000 1.177 45 R HN 0.329 nan 8.270 nan 0.000 0.444 46 L N 5.806 127.065 121.223 0.060 0.000 2.418 46 L HA 0.180 4.520 4.340 -0.000 0.000 0.274 46 L C -0.158 176.591 176.870 -0.202 0.000 1.135 46 L CA 0.516 55.162 54.840 -0.325 0.000 0.870 46 L CB 0.797 42.684 42.059 -0.286 0.000 1.154 46 L HN 0.863 nan 8.230 nan 0.000 0.462 47 L N 5.257 126.350 121.223 -0.217 0.000 2.349 47 L HA 0.303 4.643 4.340 -0.000 0.000 0.200 47 L C -0.040 176.791 176.870 -0.065 0.000 1.064 47 L CA 0.072 54.809 54.840 -0.172 0.000 0.821 47 L CB 0.153 42.055 42.059 -0.262 0.000 1.027 47 L HN 0.446 nan 8.230 nan 0.000 0.476 48 I N 0.874 121.442 120.570 -0.003 0.000 2.619 48 I HA 0.264 4.433 4.170 -0.000 0.000 0.292 48 I C -0.678 175.483 176.117 0.073 0.000 1.100 48 I CA -0.488 60.862 61.300 0.083 0.000 1.043 48 I CB 2.015 40.124 38.000 0.182 0.000 1.239 48 I HN 0.153 nan 8.210 nan 0.000 0.420 49 K N 4.158 124.611 120.400 0.088 0.000 2.318 49 K HA 0.537 4.857 4.320 -0.000 0.000 0.249 49 K C -1.207 175.473 176.600 0.133 0.000 0.942 49 K CA -0.639 55.712 56.287 0.107 0.000 0.808 49 K CB 1.568 34.100 32.500 0.054 0.000 1.189 49 K HN 0.349 nan 8.250 nan 0.000 0.428 50 Y N 1.077 121.413 120.300 0.059 0.000 3.078 50 Y HA -0.334 4.216 4.550 -0.000 0.000 0.202 50 Y C 1.078 176.978 175.900 0.001 0.000 1.322 50 Y CA 1.064 59.125 58.100 -0.065 0.000 1.118 50 Y CB -2.440 36.048 38.460 0.046 0.000 1.343 50 Y HN 1.087 nan 8.280 nan 0.000 0.499 51 A N -1.429 121.428 122.820 0.063 0.000 2.617 51 A HA -0.399 3.921 4.320 -0.000 0.000 0.236 51 A C 1.727 179.474 177.584 0.271 0.000 0.514 51 A CA 3.053 55.243 52.037 0.254 0.000 1.126 51 A CB -2.020 17.203 19.000 0.372 0.000 1.393 51 A HN 1.733 nan 8.150 nan 0.000 0.693 52 S N -1.603 114.219 115.700 0.203 0.000 2.820 52 S HA 0.337 4.807 4.470 -0.000 0.000 0.265 52 S C 0.101 174.778 174.600 0.127 0.000 1.043 52 S CA 0.457 58.748 58.200 0.152 0.000 1.245 52 S CB -0.003 63.270 63.200 0.121 0.000 1.187 52 S HN 0.755 nan 8.310 nan 0.000 0.673 53 Q N 3.151 123.042 119.800 0.152 0.000 2.297 53 Q HA 0.410 4.750 4.340 -0.000 0.000 0.267 53 Q C 0.029 176.094 176.000 0.108 0.000 1.006 53 Q CA -0.101 55.781 55.803 0.132 0.000 0.896 53 Q CB 0.931 29.774 28.738 0.175 0.000 1.186 53 Q HN 0.583 nan 8.270 nan 0.000 0.392 54 S N 2.673 118.423 115.700 0.083 0.000 2.580 54 S HA 0.361 4.831 4.470 -0.000 0.000 0.274 54 S C 0.120 174.758 174.600 0.063 0.000 1.329 54 S CA -0.735 57.507 58.200 0.071 0.000 1.036 54 S CB 0.706 63.944 63.200 0.062 0.000 0.919 54 S HN 0.451 nan 8.310 nan 0.000 0.515 55 I N 2.580 123.181 120.570 0.051 0.000 2.321 55 I HA 0.249 4.418 4.170 -0.000 0.000 0.291 55 I C 0.826 176.967 176.117 0.040 0.000 0.998 55 I CA -0.295 61.027 61.300 0.038 0.000 1.227 55 I CB 0.930 38.938 38.000 0.012 0.000 1.368 55 I HN 0.819 nan 8.210 nan 0.000 0.466 56 S N 4.513 120.236 115.700 0.039 0.000 2.544 56 S HA 0.309 4.778 4.470 -0.000 0.000 0.290 56 S C 1.171 175.793 174.600 0.036 0.000 1.276 56 S CA 1.046 59.268 58.200 0.037 0.000 1.075 56 S CB -0.003 63.216 63.200 0.033 0.000 0.849 56 S HN 1.105 nan 8.310 nan 0.000 0.494 57 G N 4.050 112.875 108.800 0.042 0.000 2.195 57 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.224 57 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.224 57 G C -0.017 174.916 174.900 0.056 0.000 0.990 57 G CA -0.091 45.035 45.100 0.043 0.000 0.639 57 G HN 0.634 nan 8.290 nan 0.000 0.514 58 I N 2.007 122.616 120.570 0.066 0.000 2.353 58 I HA 0.367 4.536 4.170 -0.000 0.000 0.293 58 I C -1.738 174.478 176.117 0.165 0.000 0.992 58 I CA -2.846 58.512 61.300 0.098 0.000 1.268 58 I CB 0.717 38.753 38.000 0.059 0.000 1.387 58 I HN -0.146 nan 8.210 nan 0.000 0.478 59 P HA -0.032 nan 4.420 nan 0.000 0.263 59 P C 0.955 178.355 177.300 0.166 0.000 1.168 59 P CA 0.265 63.486 63.100 0.203 0.000 0.759 59 P CB 0.463 32.310 31.700 0.245 0.000 0.782 60 S N 3.600 119.333 115.700 0.056 0.000 2.469 60 S HA -0.205 4.265 4.470 -0.000 0.000 0.238 60 S C 1.496 176.069 174.600 -0.046 0.000 0.998 60 S CA 0.688 58.901 58.200 0.021 0.000 0.957 60 S CB -0.612 62.588 63.200 0.001 0.000 0.764 60 S HN 0.586 nan 8.310 nan 0.000 0.514 61 R N -0.092 120.311 120.500 -0.162 0.000 2.237 61 R HA 0.096 4.436 4.340 -0.000 0.000 0.219 61 R C -0.452 175.617 176.300 -0.385 0.000 1.080 61 R CA 0.421 56.334 56.100 -0.313 0.000 0.995 61 R CB -0.631 29.398 30.300 -0.451 0.000 0.875 61 R HN 0.407 nan 8.270 nan 0.000 0.462 62 F N 2.081 121.996 119.950 -0.059 0.000 2.404 62 F HA 0.318 4.845 4.527 -0.000 0.000 0.345 62 F C 0.461 176.213 175.800 -0.081 0.000 1.110 62 F CA -0.394 57.556 58.000 -0.082 0.000 1.130 62 F CB 1.604 40.577 39.000 -0.044 0.000 1.129 62 F HN 0.082 nan 8.300 nan 0.000 0.500 63 S N 1.320 117.052 115.700 0.054 0.000 2.550 63 S HA 0.914 5.383 4.470 -0.000 0.000 0.270 63 S C -0.767 173.792 174.600 -0.068 0.000 1.145 63 S CA -0.798 57.404 58.200 0.004 0.000 0.852 63 S CB 1.694 64.885 63.200 -0.015 0.000 1.119 63 S HN 0.933 nan 8.310 nan 0.000 0.465 64 G N 0.358 109.146 108.800 -0.020 0.000 2.519 64 G HA2 0.781 4.741 3.960 -0.000 0.000 0.307 64 G HA3 0.781 4.741 3.960 -0.000 0.000 0.307 64 G C -0.701 174.245 174.900 0.076 0.000 1.266 64 G CA -0.420 44.673 45.100 -0.012 0.000 0.970 64 G HN 1.635 nan 8.290 nan 0.000 0.481 65 S N -0.995 114.777 115.700 0.118 0.000 2.671 65 S HA 0.958 5.428 4.470 -0.000 0.000 0.277 65 S C 0.000 174.680 174.600 0.133 0.000 1.165 65 S CA 0.035 58.297 58.200 0.103 0.000 0.822 65 S CB 1.617 64.835 63.200 0.030 0.000 1.150 65 S HN 2.677 nan 8.310 nan 0.000 0.479 66 G N -0.090 108.716 108.800 0.009 0.000 2.555 66 G HA2 0.448 4.408 3.960 -0.000 0.000 0.686 66 G HA3 0.448 4.408 3.960 -0.000 0.000 0.686 66 G C -0.545 174.161 174.900 -0.323 0.000 1.275 66 G CA 0.024 45.001 45.100 -0.206 0.000 0.871 66 G HN 2.427 nan 8.290 nan 0.000 0.603 67 S N -1.090 114.220 115.700 -0.650 0.000 2.578 67 S HA 0.934 5.404 4.470 -0.000 0.000 0.272 67 S C 1.061 175.390 174.600 -0.452 0.000 1.145 67 S CA 0.707 58.658 58.200 -0.416 0.000 0.835 67 S CB 1.304 64.432 63.200 -0.119 0.000 1.104 67 S HN 3.133 nan 8.310 nan 0.000 0.458 68 G N 1.706 110.444 108.800 -0.103 0.000 3.377 68 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.304 68 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.304 68 G C 0.875 175.828 174.900 0.088 0.000 1.366 68 G CA 1.456 46.551 45.100 -0.008 0.000 1.020 68 G HN 2.319 nan 8.290 nan 0.000 0.621 69 T N -2.239 112.291 114.554 -0.041 0.000 3.016 69 T HA 0.470 4.820 4.350 -0.000 0.000 0.271 69 T C 0.072 174.798 174.700 0.043 0.000 0.968 69 T CA 1.212 63.377 62.100 0.109 0.000 0.891 69 T CB 0.871 69.776 68.868 0.062 0.000 1.149 69 T HN 0.681 nan 8.240 nan 0.000 0.524 70 D N 0.463 120.685 120.400 -0.297 0.000 2.440 70 D HA 0.561 5.200 4.640 -0.000 0.000 0.239 70 D C -1.270 174.733 176.300 -0.496 0.000 1.084 70 D CA -0.600 53.270 54.000 -0.217 0.000 0.843 70 D CB 0.642 41.351 40.800 -0.151 0.000 1.097 70 D HN 0.152 nan 8.370 nan 0.000 0.531 71 F N 1.320 121.337 119.950 0.112 0.000 2.593 71 F HA 0.639 5.166 4.527 0.000 0.000 0.320 71 F C 0.257 176.236 175.800 0.298 0.000 1.060 71 F CA -0.726 57.398 58.000 0.207 0.000 0.940 71 F CB 2.653 41.790 39.000 0.230 0.000 1.268 71 F HN 0.034 nan 8.300 nan 0.000 0.475 72 T N 2.672 117.494 114.554 0.447 0.000 2.971 72 T HA 0.487 4.837 4.350 -0.000 0.000 0.304 72 T C -1.775 172.830 174.700 -0.158 0.000 1.038 72 T CA -0.443 61.757 62.100 0.166 0.000 1.007 72 T CB 1.751 70.642 68.868 0.038 0.000 1.055 72 T HN 0.453 nan 8.240 nan 0.000 0.451 73 L N 3.053 123.877 121.223 -0.665 0.000 2.287 73 L HA 0.762 5.102 4.340 -0.000 0.000 0.287 73 L C -0.512 176.050 176.870 -0.513 0.000 1.022 73 L CA 0.107 54.339 54.840 -1.014 0.000 0.814 73 L CB 1.288 42.214 42.059 -1.889 0.000 1.217 73 L HN 0.600 nan 8.230 nan 0.000 0.420 74 S N 5.936 121.440 115.700 -0.327 0.000 2.501 74 S HA 0.707 5.177 4.470 -0.000 0.000 0.301 74 S C -0.443 174.033 174.600 -0.208 0.000 1.096 74 S CA -0.424 57.639 58.200 -0.229 0.000 1.063 74 S CB 1.318 64.424 63.200 -0.157 0.000 1.042 74 S HN 0.523 nan 8.310 nan 0.000 0.494 75 I N 3.447 123.872 120.570 -0.241 0.000 2.466 75 I HA 0.267 4.437 4.170 -0.000 0.000 0.279 75 I C -0.167 175.786 176.117 -0.273 0.000 1.033 75 I CA -0.537 60.570 61.300 -0.321 0.000 1.123 75 I CB 1.118 38.898 38.000 -0.367 0.000 1.237 75 I HN 0.594 nan 8.210 nan 0.000 0.460 76 N N 5.701 124.251 118.700 -0.251 0.000 2.415 76 N HA 0.034 4.773 4.740 -0.000 0.000 0.246 76 N C -0.189 175.206 175.510 -0.191 0.000 1.078 76 N CA 0.458 53.398 53.050 -0.183 0.000 0.942 76 N CB 1.249 39.652 38.487 -0.139 0.000 1.140 76 N HN 0.680 nan 8.380 nan 0.000 0.501 77 S N 2.349 117.953 115.700 -0.160 0.000 3.823 77 S HA -0.138 4.332 4.470 -0.000 0.000 0.560 77 S C -0.414 174.081 174.600 -0.175 0.000 0.724 77 S CA -0.194 57.926 58.200 -0.135 0.000 1.394 77 S CB -1.425 61.709 63.200 -0.110 0.000 0.856 77 S HN 0.479 nan 8.310 nan 0.000 0.768 78 V N 4.879 124.682 119.914 -0.184 0.000 2.617 78 V HA 0.164 4.284 4.120 -0.000 0.000 0.304 78 V C 0.933 176.947 176.094 -0.135 0.000 1.040 78 V CA 0.430 62.590 62.300 -0.233 0.000 1.149 78 V CB 0.774 32.419 31.823 -0.297 0.000 0.914 78 V HN 0.628 nan 8.190 nan 0.000 0.487 79 E N 2.087 122.215 120.200 -0.121 0.000 2.232 79 E HA 0.214 4.564 4.350 -0.000 0.000 0.264 79 E C 1.140 177.817 176.600 0.128 0.000 0.973 79 E CA -0.269 56.134 56.400 0.005 0.000 0.849 79 E CB 1.453 31.150 29.700 -0.006 0.000 1.198 79 E HN 0.682 nan 8.360 nan 0.000 0.407 80 T N 0.435 115.120 114.554 0.217 0.000 2.869 80 T HA -0.163 4.186 4.350 -0.000 0.000 0.270 80 T C 1.071 175.976 174.700 0.342 0.000 1.082 80 T CA 1.796 64.100 62.100 0.341 0.000 1.123 80 T CB 0.093 69.059 68.868 0.165 0.000 0.856 80 T HN 0.454 nan 8.240 nan 0.000 0.499 81 E N 0.019 120.344 120.200 0.210 0.000 2.479 81 E HA 0.014 4.363 4.350 -0.000 0.000 0.193 81 E C 0.512 177.230 176.600 0.197 0.000 1.049 81 E CA 0.224 56.736 56.400 0.187 0.000 0.870 81 E CB -0.057 29.721 29.700 0.130 0.000 0.944 81 E HN 0.520 nan 8.360 nan 0.000 0.492 82 D N 0.480 120.975 120.400 0.158 0.000 2.339 82 D HA 0.097 4.737 4.640 -0.000 0.000 0.217 82 D C -0.296 176.042 176.300 0.063 0.000 1.050 82 D CA 0.008 54.087 54.000 0.132 0.000 0.856 82 D CB -0.192 40.626 40.800 0.029 0.000 0.922 82 D HN 0.105 nan 8.370 nan 0.000 0.518 83 F N 0.909 120.967 119.950 0.179 0.000 2.443 83 F HA 0.485 5.012 4.527 -0.000 0.000 0.353 83 F C 1.568 177.442 175.800 0.124 0.000 1.101 83 F CA 0.375 58.477 58.000 0.170 0.000 1.226 83 F CB 1.320 40.382 39.000 0.103 0.000 1.140 83 F HN -0.037 nan 8.300 nan 0.000 0.557 84 G N 2.263 111.230 108.800 0.278 0.000 2.398 84 G HA2 0.217 4.177 3.960 -0.000 0.000 0.251 84 G HA3 0.217 4.177 3.960 -0.000 0.000 0.251 84 G C -1.556 173.381 174.900 0.062 0.000 1.277 84 G CA -1.182 43.984 45.100 0.110 0.000 0.927 84 G HN 0.379 nan 8.290 nan 0.000 0.477 85 M N 0.179 119.734 119.600 -0.074 0.000 2.363 85 M HA 0.643 5.123 4.480 -0.000 0.000 0.343 85 M C -1.450 174.670 176.300 -0.301 0.000 1.165 85 M CA -0.379 54.855 55.300 -0.109 0.000 1.046 85 M CB 1.830 34.412 32.600 -0.029 0.000 1.648 85 M HN 0.441 nan 8.290 nan 0.000 0.452 86 Y N 1.783 122.000 120.300 -0.139 0.000 2.361 86 Y HA 0.588 5.138 4.550 -0.000 0.000 0.337 86 Y C -1.090 174.773 175.900 -0.062 0.000 0.965 86 Y CA -0.553 57.579 58.100 0.054 0.000 1.091 86 Y CB 1.326 39.859 38.460 0.122 0.000 1.182 86 Y HN 0.468 nan 8.280 nan 0.000 0.450 87 F N 1.994 122.184 119.950 0.400 0.000 2.561 87 F HA 0.687 5.214 4.527 -0.000 0.000 0.321 87 F C -0.085 175.844 175.800 0.214 0.000 1.065 87 F CA -1.219 56.961 58.000 0.300 0.000 0.934 87 F CB 1.393 40.553 39.000 0.267 0.000 1.215 87 F HN 0.514 nan 8.300 nan 0.000 0.471 88 c N 0.989 119.639 118.600 0.083 0.000 2.454 88 c HA 0.851 5.421 4.570 -0.000 0.000 0.336 88 c C -0.784 173.178 174.090 -0.215 0.000 1.189 88 c CA -0.658 55.385 56.329 -0.478 0.000 1.877 88 c CB 1.483 43.327 42.510 -1.109 0.000 2.348 88 c HN 0.872 nan 8.230 nan 0.000 0.508 89 Q N 1.488 121.068 119.800 -0.368 0.000 2.284 89 Q HA 0.460 4.800 4.340 -0.000 0.000 0.269 89 Q C -1.529 174.202 176.000 -0.448 0.000 1.026 89 Q CA -0.033 55.485 55.803 -0.475 0.000 0.831 89 Q CB 2.339 30.673 28.738 -0.674 0.000 1.322 89 Q HN 0.979 nan 8.270 nan 0.000 0.419 90 Q N 0.787 120.328 119.800 -0.430 0.000 2.245 90 Q HA 0.526 4.866 4.340 -0.000 0.000 0.256 90 Q C -0.359 175.433 176.000 -0.346 0.000 0.942 90 Q CA -0.299 55.278 55.803 -0.378 0.000 0.896 90 Q CB 1.806 30.368 28.738 -0.293 0.000 1.272 90 Q HN 0.533 nan 8.270 nan 0.000 0.442 91 S N 0.816 116.331 115.700 -0.307 0.000 2.846 91 S HA 0.130 4.600 4.470 -0.000 0.000 0.249 91 S C 0.546 175.129 174.600 -0.029 0.000 1.028 91 S CA -0.313 57.614 58.200 -0.455 0.000 1.043 91 S CB -0.239 62.646 63.200 -0.527 0.000 0.990 91 S HN 0.721 nan 8.310 nan 0.000 0.564 92 N N 1.979 120.685 118.700 0.010 0.000 2.216 92 N HA 0.013 4.752 4.740 -0.000 0.000 0.183 92 N C -0.290 175.314 175.510 0.157 0.000 1.017 92 N CA 0.905 54.006 53.050 0.086 0.000 0.861 92 N CB 0.239 38.751 38.487 0.043 0.000 0.986 92 N HN 0.430 nan 8.380 nan 0.000 0.428 93 S N -0.814 114.994 115.700 0.180 0.000 2.549 93 S HA 0.266 4.736 4.470 -0.000 0.000 0.280 93 S C -1.316 173.456 174.600 0.286 0.000 1.109 93 S CA -0.766 57.560 58.200 0.209 0.000 0.905 93 S CB 2.025 65.291 63.200 0.111 0.000 1.081 93 S HN 0.242 nan 8.310 nan 0.000 0.477 94 W N 5.095 126.442 121.300 0.078 0.000 2.365 94 W HA 0.393 5.052 4.660 -0.000 0.000 0.316 94 W C -2.529 173.983 176.519 -0.011 0.000 1.164 94 W CA -1.851 55.481 57.345 -0.022 0.000 1.204 94 W CB 0.759 30.148 29.460 -0.118 0.000 1.213 94 W HN 0.452 nan 8.180 nan 0.000 0.539 95 P HA 0.109 nan 4.420 nan 0.000 0.279 95 P C -0.962 175.920 177.300 -0.696 0.000 1.239 95 P CA 0.100 62.263 63.100 -1.563 0.000 0.789 95 P CB 0.955 31.959 31.700 -1.160 0.000 0.933 96 Y N 1.065 120.871 120.300 -0.823 0.000 2.597 96 Y HA 0.169 4.719 4.550 -0.000 0.000 0.336 96 Y C 1.531 177.195 175.900 -0.394 0.000 1.216 96 Y CA -0.189 57.681 58.100 -0.384 0.000 1.463 96 Y CB 0.723 39.048 38.460 -0.225 0.000 1.303 96 Y HN 0.420 nan 8.280 nan 0.000 0.576 97 T N -0.177 114.263 114.554 -0.190 0.000 2.903 97 T HA 0.623 4.973 4.350 -0.000 0.000 0.299 97 T C -1.085 173.451 174.700 -0.273 0.000 1.093 97 T CA -0.941 61.065 62.100 -0.157 0.000 1.002 97 T CB 1.485 70.295 68.868 -0.097 0.000 1.127 97 T HN 0.287 nan 8.240 nan 0.000 0.488 98 F N 0.284 120.189 119.950 -0.074 0.000 2.507 98 F HA 0.721 5.248 4.527 -0.000 0.000 0.327 98 F C 1.238 177.043 175.800 0.007 0.000 1.068 98 F CA -0.492 57.480 58.000 -0.047 0.000 0.965 98 F CB 1.616 40.566 39.000 -0.082 0.000 1.192 98 F HN 1.016 nan 8.300 nan 0.000 0.476 99 G N -0.041 108.911 108.800 0.254 0.000 2.580 99 G HA2 0.390 4.350 3.960 -0.000 0.000 0.278 99 G HA3 0.390 4.350 3.960 -0.000 0.000 0.278 99 G C 0.935 176.012 174.900 0.295 0.000 1.212 99 G CA -0.284 44.925 45.100 0.181 0.000 0.939 99 G HN 0.918 nan 8.290 nan 0.000 0.513 100 G N -1.385 107.525 108.800 0.183 0.000 2.598 100 G HA2 0.457 4.417 3.960 -0.000 0.000 0.215 100 G HA3 0.457 4.417 3.960 -0.000 0.000 0.215 100 G C 1.023 175.990 174.900 0.111 0.000 1.131 100 G CA 0.982 46.188 45.100 0.177 0.000 0.785 100 G HN 1.978 nan 8.290 nan 0.000 0.539 101 G N -1.889 106.893 108.800 -0.029 0.000 2.712 101 G HA2 0.125 4.084 3.960 -0.000 0.000 0.686 101 G HA3 0.125 4.084 3.960 -0.000 0.000 0.686 101 G C -0.571 174.191 174.900 -0.230 0.000 1.321 101 G CA -0.329 44.473 45.100 -0.496 0.000 0.813 101 G HN 0.611 nan 8.290 nan 0.000 0.599 102 T N 1.054 115.494 114.554 -0.190 0.000 2.861 102 T HA 0.587 4.937 4.350 -0.000 0.000 0.287 102 T C -0.132 174.572 174.700 0.006 0.000 1.003 102 T CA -0.553 61.530 62.100 -0.028 0.000 0.977 102 T CB 1.744 70.648 68.868 0.060 0.000 0.996 102 T HN 0.690 nan 8.240 nan 0.000 0.448 103 K N 3.149 123.566 120.400 0.028 0.000 2.253 103 K HA 0.463 4.783 4.320 -0.000 0.000 0.277 103 K C -0.962 175.728 176.600 0.150 0.000 1.053 103 K CA -0.589 55.748 56.287 0.084 0.000 0.892 103 K CB 0.368 32.900 32.500 0.054 0.000 1.102 103 K HN 0.492 nan 8.250 nan 0.000 0.469 104 L N 5.004 126.369 121.223 0.238 0.000 2.255 104 L HA 0.318 4.658 4.340 -0.000 0.000 0.289 104 L C -0.250 176.882 176.870 0.437 0.000 1.046 104 L CA -0.110 54.879 54.840 0.249 0.000 0.816 104 L CB 0.617 42.793 42.059 0.196 0.000 1.197 104 L HN 0.724 nan 8.230 nan 0.000 0.427 105 E N 4.308 124.774 120.200 0.444 0.000 2.281 105 E HA 0.462 4.812 4.350 -0.000 0.000 0.262 105 E C -0.753 176.082 176.600 0.392 0.000 0.933 105 E CA -1.035 55.635 56.400 0.450 0.000 0.809 105 E CB 2.853 32.750 29.700 0.329 0.000 1.242 105 E HN 0.453 nan 8.360 nan 0.000 0.418 106 I N 1.765 122.289 120.570 -0.077 0.000 2.441 106 I HA 0.083 4.253 4.170 -0.000 0.000 0.287 106 I C 0.284 176.400 176.117 -0.002 0.000 1.049 106 I CA -0.339 60.774 61.300 -0.312 0.000 1.381 106 I CB 0.421 38.025 38.000 -0.661 0.000 1.409 106 I HN 0.182 nan 8.210 nan 0.000 0.523 107 K N 7.381 127.792 120.400 0.017 0.000 2.205 107 K HA 0.531 4.851 4.320 -0.000 0.000 0.279 107 K C -0.549 175.910 176.600 -0.236 0.000 1.027 107 K CA -0.263 56.029 56.287 0.009 0.000 0.932 107 K CB 0.849 33.398 32.500 0.081 0.000 1.032 107 K HN 0.724 nan 8.250 nan 0.000 0.466 108 R N 1.624 121.798 120.500 -0.543 0.000 2.762 108 R HA 0.718 5.057 4.340 -0.000 0.000 0.271 108 R C -1.291 174.716 176.300 -0.489 0.000 1.038 108 R CA -1.089 54.698 56.100 -0.521 0.000 0.906 108 R CB 0.392 30.343 30.300 -0.582 0.000 1.259 108 R HN 0.481 nan 8.270 nan 0.000 0.457 109 A N 1.054 123.719 122.820 -0.258 0.000 2.462 109 A HA 0.236 4.556 4.320 -0.000 0.000 0.243 109 A C -0.587 177.011 177.584 0.024 0.000 1.076 109 A CA -0.186 51.802 52.037 -0.081 0.000 0.773 109 A CB -0.144 18.834 19.000 -0.036 0.000 1.010 109 A HN 0.624 nan 8.150 nan 0.000 0.493 110 D N 0.476 120.991 120.400 0.193 0.000 2.449 110 D HA 0.425 5.065 4.640 -0.000 0.000 0.236 110 D C 0.164 176.624 176.300 0.268 0.000 1.149 110 D CA 1.580 55.793 54.000 0.355 0.000 0.878 110 D CB 0.823 41.789 40.800 0.276 0.000 1.198 110 D HN 0.781 nan 8.370 nan 0.000 0.446 111 A N 0.826 123.850 122.820 0.340 0.000 2.488 111 A HA 0.680 5.000 4.320 -0.000 0.000 0.298 111 A C -0.586 177.111 177.584 0.188 0.000 1.044 111 A CA -0.662 51.508 52.037 0.221 0.000 0.693 111 A CB 1.481 20.590 19.000 0.182 0.000 1.272 111 A HN 0.546 nan 8.150 nan 0.000 0.402 112 A N 3.543 126.428 122.820 0.108 0.000 2.371 112 A HA 0.744 5.064 4.320 -0.000 0.000 0.257 112 A C -2.207 175.378 177.584 0.001 0.000 1.089 112 A CA -1.321 50.720 52.037 0.007 0.000 0.794 112 A CB -0.235 18.789 19.000 0.039 0.000 1.029 112 A HN 0.611 nan 8.150 nan 0.000 0.488 113 P HA 0.197 nan 4.420 nan 0.000 0.275 113 P C -0.537 176.786 177.300 0.038 0.000 1.228 113 P CA 0.017 63.138 63.100 0.035 0.000 0.786 113 P CB 0.783 32.369 31.700 -0.190 0.000 0.927 114 T N 2.008 116.620 114.554 0.096 0.000 2.738 114 T HA 0.297 4.647 4.350 -0.000 0.000 0.298 114 T C 0.104 174.860 174.700 0.093 0.000 0.962 114 T CA -0.282 61.864 62.100 0.076 0.000 0.972 114 T CB 0.146 69.063 68.868 0.082 0.000 0.928 114 T HN 0.094 nan 8.240 nan 0.000 0.474 115 V N 3.619 123.564 119.914 0.052 0.000 2.427 115 V HA 0.600 4.720 4.120 -0.000 0.000 0.286 115 V C 0.149 176.275 176.094 0.053 0.000 1.034 115 V CA -0.657 61.674 62.300 0.052 0.000 0.893 115 V CB 1.679 33.488 31.823 -0.024 0.000 0.982 115 V HN 0.886 nan 8.190 nan 0.000 0.452 116 S N 4.723 120.490 115.700 0.112 0.000 2.538 116 S HA 0.698 5.168 4.470 -0.000 0.000 0.288 116 S C -0.673 173.894 174.600 -0.055 0.000 1.108 116 S CA -0.416 57.799 58.200 0.026 0.000 0.971 116 S CB 1.953 65.289 63.200 0.227 0.000 1.041 116 S HN 0.688 nan 8.310 nan 0.000 0.483 117 I N 2.605 122.993 120.570 -0.303 0.000 2.603 117 I HA 0.692 4.862 4.170 -0.000 0.000 0.300 117 I C -1.893 173.937 176.117 -0.478 0.000 1.017 117 I CA -1.060 60.152 61.300 -0.146 0.000 1.098 117 I CB 1.066 39.103 38.000 0.061 0.000 1.279 117 I HN 0.568 nan 8.210 nan 0.000 0.437 118 F N 6.379 126.396 119.950 0.112 0.000 2.547 118 F HA 0.561 5.088 4.527 -0.000 0.000 0.316 118 F C -2.361 173.390 175.800 -0.083 0.000 1.121 118 F CA -2.083 55.908 58.000 -0.016 0.000 0.911 118 F CB 1.456 40.441 39.000 -0.025 0.000 1.179 118 F HN 0.243 nan 8.300 nan 0.000 0.443 119 P HA 0.325 nan 4.420 nan 0.000 0.276 119 P C -2.673 174.497 177.300 -0.216 0.000 1.261 119 P CA -1.546 61.318 63.100 -0.393 0.000 0.800 119 P CB 0.168 31.426 31.700 -0.737 0.000 1.066 120 P HA 0.072 nan 4.420 nan 0.000 0.271 120 P C -0.122 177.049 177.300 -0.214 0.000 1.218 120 P CA 0.082 62.981 63.100 -0.336 0.000 0.780 120 P CB 0.184 31.523 31.700 -0.602 0.000 0.901 121 S N 0.483 116.095 115.700 -0.147 0.000 2.603 121 S HA 0.147 4.617 4.470 -0.000 0.000 0.268 121 S C 1.206 175.756 174.600 -0.084 0.000 1.317 121 S CA -0.288 57.855 58.200 -0.094 0.000 1.012 121 S CB 0.559 63.716 63.200 -0.072 0.000 0.926 121 S HN 0.303 nan 8.310 nan 0.000 0.539 122 S N 1.341 117.009 115.700 -0.052 0.000 2.399 122 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 122 S C 1.671 176.250 174.600 -0.035 0.000 1.022 122 S CA 1.645 59.824 58.200 -0.034 0.000 0.983 122 S CB -0.556 62.633 63.200 -0.019 0.000 0.803 122 S HN 0.838 nan 8.310 nan 0.000 0.480 123 E N 1.338 121.515 120.200 -0.039 0.000 2.077 123 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 123 E C 2.145 178.719 176.600 -0.043 0.000 0.989 123 E CA 1.012 57.391 56.400 -0.035 0.000 0.800 123 E CB -0.213 29.467 29.700 -0.034 0.000 0.746 123 E HN 0.561 nan 8.360 nan 0.000 0.452 124 Q N 0.337 120.100 119.800 -0.062 0.000 2.079 124 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 124 Q C 2.068 178.029 176.000 -0.067 0.000 0.974 124 Q CA 0.954 56.714 55.803 -0.071 0.000 0.840 124 Q CB -0.032 28.646 28.738 -0.100 0.000 0.898 124 Q HN 0.291 nan 8.270 nan 0.000 0.430 125 L N 0.017 121.197 121.223 -0.071 0.000 2.083 125 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 125 L C 2.437 179.296 176.870 -0.017 0.000 1.083 125 L CA 1.521 56.334 54.840 -0.045 0.000 0.752 125 L CB -0.571 41.470 42.059 -0.029 0.000 0.899 125 L HN 0.249 nan 8.230 nan 0.000 0.433 126 T N -0.926 113.617 114.554 -0.018 0.000 2.803 126 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 126 T C 1.874 176.567 174.700 -0.011 0.000 1.052 126 T CA 1.592 63.687 62.100 -0.010 0.000 1.136 126 T CB -0.198 68.663 68.868 -0.012 0.000 0.864 126 T HN 0.527 nan 8.240 nan 0.000 0.467 127 S N 0.047 115.735 115.700 -0.019 0.000 2.593 127 S HA 0.399 4.868 4.470 -0.000 0.000 0.217 127 S C 1.672 176.262 174.600 -0.016 0.000 0.966 127 S CA 0.422 58.611 58.200 -0.018 0.000 0.914 127 S CB -0.058 63.127 63.200 -0.024 0.000 0.776 127 S HN 0.673 nan 8.310 nan 0.000 0.523 128 G N -0.224 108.568 108.800 -0.013 0.000 2.141 128 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.242 128 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.242 128 G C 0.295 175.187 174.900 -0.013 0.000 0.982 128 G CA -0.235 44.862 45.100 -0.005 0.000 0.662 128 G HN 1.134 nan 8.290 nan 0.000 0.527 129 G N -1.254 107.525 108.800 -0.035 0.000 2.568 129 G HA2 0.934 4.894 3.960 -0.000 0.000 0.313 129 G HA3 0.934 4.894 3.960 -0.000 0.000 0.313 129 G C -0.399 174.440 174.900 -0.101 0.000 1.227 129 G CA -0.166 44.900 45.100 -0.055 0.000 0.979 129 G HN 1.748 nan 8.290 nan 0.000 0.486 130 A N 0.340 123.078 122.820 -0.137 0.000 2.604 130 A HA 0.652 4.971 4.320 -0.000 0.000 0.285 130 A C -0.439 176.985 177.584 -0.266 0.000 1.095 130 A CA -0.412 51.461 52.037 -0.272 0.000 0.842 130 A CB 0.817 19.625 19.000 -0.319 0.000 1.385 130 A HN 0.749 nan 8.150 nan 0.000 0.404 131 S N 0.865 116.410 115.700 -0.257 0.000 2.451 131 S HA 0.615 5.085 4.470 -0.000 0.000 0.301 131 S C -0.078 174.385 174.600 -0.229 0.000 1.116 131 S CA -0.508 57.558 58.200 -0.224 0.000 1.093 131 S CB 1.515 64.615 63.200 -0.167 0.000 1.017 131 S HN 0.694 nan 8.310 nan 0.000 0.482 132 V N 3.946 123.721 119.914 -0.232 0.000 2.370 132 V HA 0.467 4.587 4.120 -0.000 0.000 0.283 132 V C -0.207 175.891 176.094 0.005 0.000 1.023 132 V CA -0.660 61.594 62.300 -0.077 0.000 0.857 132 V CB 1.339 33.127 31.823 -0.059 0.000 0.985 132 V HN 0.651 nan 8.190 nan 0.000 0.443 133 V N 3.808 123.816 119.914 0.156 0.000 2.513 133 V HA 0.490 4.610 4.120 -0.000 0.000 0.299 133 V C -0.229 175.991 176.094 0.210 0.000 1.035 133 V CA -0.458 61.896 62.300 0.091 0.000 0.889 133 V CB 1.857 33.559 31.823 -0.201 0.000 0.988 133 V HN 1.007 nan 8.190 nan 0.000 0.440 134 c N 5.964 124.623 118.600 0.097 0.000 2.397 134 c HA 0.731 5.301 4.570 -0.000 0.000 0.325 134 c C -0.916 173.120 174.090 -0.090 0.000 1.201 134 c CA -0.679 55.665 56.329 0.024 0.000 1.377 134 c CB -0.061 42.404 42.510 -0.075 0.000 2.038 134 c HN 0.683 nan 8.230 nan 0.000 0.457 135 F N 5.777 125.858 119.950 0.218 0.000 2.436 135 F HA 0.692 5.219 4.527 -0.000 0.000 0.340 135 F C -0.068 175.803 175.800 0.119 0.000 1.113 135 F CA -0.854 57.247 58.000 0.168 0.000 1.022 135 F CB 1.401 40.525 39.000 0.207 0.000 1.128 135 F HN 0.282 nan 8.300 nan 0.000 0.466 136 L N 4.890 126.311 121.223 0.329 0.000 2.353 136 L HA 0.430 4.770 4.340 -0.000 0.000 0.270 136 L C -0.662 176.453 176.870 0.408 0.000 1.003 136 L CA -0.352 54.630 54.840 0.237 0.000 0.862 136 L CB 0.603 42.704 42.059 0.069 0.000 1.221 136 L HN 0.435 nan 8.230 nan 0.000 0.430 137 N N 1.951 120.845 118.700 0.323 0.000 2.417 137 N HA 0.350 5.090 4.740 -0.000 0.000 0.300 137 N C -0.320 175.337 175.510 0.245 0.000 1.102 137 N CA -0.864 52.347 53.050 0.269 0.000 0.886 137 N CB 1.315 39.882 38.487 0.134 0.000 1.203 137 N HN 0.399 nan 8.380 nan 0.000 0.496 138 N N -0.150 118.622 118.700 0.119 0.000 2.667 138 N HA -0.216 4.524 4.740 -0.000 0.000 0.263 138 N C -1.248 174.337 175.510 0.124 0.000 1.038 138 N CA 0.692 53.767 53.050 0.041 0.000 0.749 138 N CB -1.481 37.029 38.487 0.037 0.000 0.892 138 N HN 0.472 nan 8.380 nan 0.000 0.546 139 F N -1.853 118.156 119.950 0.099 0.000 2.594 139 F HA 0.866 5.393 4.527 -0.000 0.000 0.335 139 F C -0.270 175.689 175.800 0.266 0.000 1.058 139 F CA -1.478 56.556 58.000 0.056 0.000 0.981 139 F CB 1.314 40.205 39.000 -0.181 0.000 1.289 139 F HN 0.029 nan 8.300 nan 0.000 0.490 140 Y N 1.667 122.202 120.300 0.392 0.000 2.474 140 Y HA 0.443 4.993 4.550 -0.000 0.000 0.326 140 Y C -2.964 173.247 175.900 0.518 0.000 1.160 140 Y CA -2.277 56.072 58.100 0.415 0.000 1.056 140 Y CB 2.193 40.787 38.460 0.223 0.000 1.330 140 Y HN 0.525 nan 8.280 nan 0.000 0.447 141 P HA 0.068 nan 4.420 nan 0.000 0.282 141 P C -0.133 177.072 177.300 -0.160 0.000 1.286 141 P CA 0.026 62.678 63.100 -0.747 0.000 0.777 141 P CB 1.231 32.633 31.700 -0.496 0.000 1.184 142 K N 0.370 120.475 120.400 -0.492 0.000 2.097 142 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 142 K C 0.224 176.784 176.600 -0.066 0.000 1.050 142 K CA 1.138 57.093 56.287 -0.552 0.000 0.938 142 K CB -1.142 30.707 32.500 -1.085 0.000 0.718 142 K HN 0.450 nan 8.250 nan 0.000 0.442 143 D N 1.360 121.690 120.400 -0.116 0.000 2.450 143 D HA 0.052 4.692 4.640 -0.000 0.000 0.247 143 D C 0.290 176.608 176.300 0.030 0.000 1.162 143 D CA 0.343 54.301 54.000 -0.070 0.000 0.879 143 D CB 0.682 41.408 40.800 -0.123 0.000 1.163 143 D HN 0.286 nan 8.370 nan 0.000 0.472 144 I N 0.810 121.407 120.570 0.044 0.000 2.908 144 I HA 0.214 4.384 4.170 -0.000 0.000 0.300 144 I C -1.854 174.280 176.117 0.028 0.000 1.385 144 I CA -0.788 60.529 61.300 0.029 0.000 1.004 144 I CB 2.476 40.407 38.000 -0.116 0.000 1.309 144 I HN 0.331 nan 8.210 nan 0.000 0.449 145 N N 5.825 124.523 118.700 -0.002 0.000 2.354 145 N HA 0.431 5.171 4.740 -0.000 0.000 0.287 145 N C -2.114 173.386 175.510 -0.016 0.000 1.016 145 N CA -0.305 52.754 53.050 0.014 0.000 0.871 145 N CB 2.671 41.158 38.487 0.001 0.000 1.299 145 N HN 0.402 nan 8.380 nan 0.000 0.482 146 V N 3.859 123.779 119.914 0.011 0.000 2.417 146 V HA 0.455 4.575 4.120 -0.000 0.000 0.291 146 V C -0.728 175.344 176.094 -0.037 0.000 1.024 146 V CA -0.541 61.724 62.300 -0.058 0.000 0.861 146 V CB 1.261 33.055 31.823 -0.049 0.000 0.985 146 V HN 0.649 nan 8.190 nan 0.000 0.436 147 K N 5.955 126.287 120.400 -0.113 0.000 2.376 147 K HA 0.428 4.748 4.320 -0.000 0.000 0.257 147 K C -1.696 174.840 176.600 -0.107 0.000 0.939 147 K CA -0.631 55.632 56.287 -0.039 0.000 0.809 147 K CB 1.392 33.876 32.500 -0.028 0.000 1.121 147 K HN 0.709 nan 8.250 nan 0.000 0.425 148 W N 3.254 124.545 121.300 -0.014 0.000 2.496 148 W HA 0.399 5.059 4.660 -0.000 0.000 0.327 148 W C -0.179 176.314 176.519 -0.043 0.000 1.086 148 W CA -0.455 56.879 57.345 -0.019 0.000 1.222 148 W CB 1.419 30.878 29.460 -0.002 0.000 1.304 148 W HN 0.243 nan 8.180 nan 0.000 0.547 149 K N 4.055 124.574 120.400 0.198 0.000 2.482 149 K HA 0.541 4.861 4.320 -0.000 0.000 0.251 149 K C -1.158 175.420 176.600 -0.038 0.000 0.936 149 K CA -0.816 55.498 56.287 0.044 0.000 0.791 149 K CB 2.179 34.664 32.500 -0.024 0.000 1.213 149 K HN 0.345 nan 8.250 nan 0.000 0.428 150 I N 2.583 123.062 120.570 -0.151 0.000 2.389 150 I HA 0.113 4.283 4.170 -0.000 0.000 0.288 150 I C -0.345 175.577 176.117 -0.326 0.000 0.999 150 I CA -0.469 60.599 61.300 -0.387 0.000 1.129 150 I CB 1.582 39.288 38.000 -0.491 0.000 1.288 150 I HN 0.668 nan 8.210 nan 0.000 0.444 151 D N 5.263 125.467 120.400 -0.325 0.000 2.792 151 D HA -0.214 4.426 4.640 -0.000 0.000 0.231 151 D C 1.160 177.387 176.300 -0.121 0.000 1.160 151 D CA 1.758 55.651 54.000 -0.179 0.000 0.697 151 D CB -0.865 39.881 40.800 -0.091 0.000 1.070 151 D HN 1.153 nan 8.370 nan 0.000 0.426 152 G N -1.767 106.959 108.800 -0.122 0.000 2.176 152 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.253 152 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.253 152 G C 0.349 175.209 174.900 -0.066 0.000 0.979 152 G CA 0.433 45.484 45.100 -0.081 0.000 0.641 152 G HN 0.554 nan 8.290 nan 0.000 0.530 153 S N 0.416 116.067 115.700 -0.081 0.000 2.462 153 S HA 0.507 4.977 4.470 -0.000 0.000 0.294 153 S C 0.080 174.654 174.600 -0.044 0.000 1.144 153 S CA -0.447 57.717 58.200 -0.060 0.000 1.088 153 S CB 1.989 65.148 63.200 -0.069 0.000 1.009 153 S HN 0.528 nan 8.310 nan 0.000 0.484 154 E N 1.910 122.100 120.200 -0.017 0.000 2.414 154 E HA 0.095 4.445 4.350 -0.000 0.000 0.263 154 E C -0.123 176.487 176.600 0.017 0.000 1.000 154 E CA -0.201 56.207 56.400 0.013 0.000 0.914 154 E CB 0.493 30.203 29.700 0.017 0.000 0.948 154 E HN 0.366 nan 8.360 nan 0.000 0.444 155 R N 3.267 123.801 120.500 0.056 0.000 2.393 155 R HA 0.151 4.491 4.340 -0.000 0.000 0.315 155 R C -0.149 176.188 176.300 0.062 0.000 0.952 155 R CA -0.180 55.942 56.100 0.036 0.000 0.842 155 R CB 1.228 31.538 30.300 0.018 0.000 1.163 155 R HN 0.594 nan 8.270 nan 0.000 0.450 156 Q N 1.523 121.342 119.800 0.032 0.000 2.481 156 Q HA 0.323 4.663 4.340 -0.000 0.000 0.219 156 Q C -0.308 175.698 176.000 0.010 0.000 0.920 156 Q CA 0.561 56.387 55.803 0.039 0.000 0.915 156 Q CB 0.448 29.208 28.738 0.036 0.000 1.057 156 Q HN 0.585 nan 8.270 nan 0.000 0.581 157 N N 0.274 118.970 118.700 -0.006 0.000 2.492 157 N HA 0.231 4.970 4.740 -0.000 0.000 0.260 157 N C 0.657 176.136 175.510 -0.052 0.000 1.215 157 N CA 1.323 54.362 53.050 -0.019 0.000 0.923 157 N CB 0.913 39.392 38.487 -0.014 0.000 1.092 157 N HN 0.466 nan 8.380 nan 0.000 0.448 158 G N -0.312 108.453 108.800 -0.057 0.000 2.176 158 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.253 158 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.253 158 G C -0.217 174.594 174.900 -0.148 0.000 0.979 158 G CA 0.089 45.132 45.100 -0.095 0.000 0.641 158 G HN 0.477 nan 8.290 nan 0.000 0.530 159 V N 1.670 121.512 119.914 -0.120 0.000 2.407 159 V HA 0.705 4.825 4.120 -0.000 0.000 0.278 159 V C 0.509 176.571 176.094 -0.053 0.000 1.037 159 V CA -0.427 61.794 62.300 -0.132 0.000 0.900 159 V CB 1.611 33.400 31.823 -0.056 0.000 0.983 159 V HN 0.302 nan 8.190 nan 0.000 0.459 160 L N 5.283 126.465 121.223 -0.069 0.000 2.385 160 L HA 0.631 4.971 4.340 -0.000 0.000 0.273 160 L C -0.524 176.292 176.870 -0.089 0.000 0.990 160 L CA -0.541 54.268 54.840 -0.053 0.000 0.821 160 L CB 2.222 44.246 42.059 -0.057 0.000 1.279 160 L HN 0.583 nan 8.230 nan 0.000 0.412 161 N N 1.084 119.685 118.700 -0.165 0.000 2.335 161 N HA 0.534 5.274 4.740 -0.000 0.000 0.304 161 N C -1.197 173.960 175.510 -0.588 0.000 1.135 161 N CA -0.488 52.302 53.050 -0.433 0.000 0.817 161 N CB 2.356 40.439 38.487 -0.673 0.000 1.294 161 N HN 0.404 nan 8.380 nan 0.000 0.497 162 S N 0.420 115.711 115.700 -0.682 0.000 2.575 162 S HA 0.605 5.075 4.470 -0.000 0.000 0.278 162 S C -1.783 172.561 174.600 -0.427 0.000 1.139 162 S CA -0.728 57.239 58.200 -0.388 0.000 0.954 162 S CB 0.667 63.801 63.200 -0.110 0.000 1.054 162 S HN 0.397 nan 8.310 nan 0.000 0.483 163 W N 3.225 124.609 121.300 0.140 0.000 2.666 163 W HA 0.374 5.034 4.660 -0.000 0.000 0.334 163 W C 0.394 176.995 176.519 0.137 0.000 1.051 163 W CA -0.744 56.695 57.345 0.158 0.000 1.224 163 W CB 1.635 31.186 29.460 0.152 0.000 1.405 163 W HN 0.749 nan 8.180 nan 0.000 0.513 164 T N -1.211 113.540 114.554 0.329 0.000 2.874 164 T HA 0.246 4.595 4.350 -0.000 0.000 0.281 164 T C 0.037 174.873 174.700 0.227 0.000 0.994 164 T CA -0.670 61.558 62.100 0.214 0.000 1.015 164 T CB 1.625 70.567 68.868 0.124 0.000 1.028 164 T HN 0.173 nan 8.240 nan 0.000 0.523 165 D N 0.693 121.180 120.400 0.145 0.000 2.358 165 D HA 0.093 4.733 4.640 -0.000 0.000 0.244 165 D C 0.419 176.721 176.300 0.002 0.000 1.163 165 D CA -0.251 53.817 54.000 0.114 0.000 0.945 165 D CB 0.516 41.340 40.800 0.040 0.000 1.152 165 D HN 0.706 nan 8.370 nan 0.000 0.451 166 Q N 1.098 120.847 119.800 -0.085 0.000 2.308 166 Q HA -0.115 4.225 4.340 -0.000 0.000 0.313 166 Q C -0.234 175.579 176.000 -0.310 0.000 1.075 166 Q CA 0.160 55.653 55.803 -0.517 0.000 0.995 166 Q CB 0.422 28.869 28.738 -0.485 0.000 1.107 166 Q HN 0.242 nan 8.270 nan 0.000 0.380 167 D N 2.674 122.874 120.400 -0.334 0.000 2.472 167 D HA -0.050 4.589 4.640 -0.000 0.000 0.248 167 D C 0.205 176.403 176.300 -0.169 0.000 1.174 167 D CA 0.308 54.189 54.000 -0.199 0.000 0.883 167 D CB 0.943 41.632 40.800 -0.184 0.000 1.149 167 D HN 0.633 nan 8.370 nan 0.000 0.488 168 S N 3.614 119.245 115.700 -0.116 0.000 2.399 168 S HA -0.168 4.302 4.470 -0.000 0.000 0.231 168 S C 1.670 176.214 174.600 -0.093 0.000 1.022 168 S CA 1.006 59.148 58.200 -0.097 0.000 0.983 168 S CB 0.204 63.369 63.200 -0.060 0.000 0.803 168 S HN 0.539 nan 8.310 nan 0.000 0.480 169 K N 0.949 121.296 120.400 -0.087 0.000 2.076 169 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 169 K C 0.986 177.533 176.600 -0.088 0.000 1.051 169 K CA 1.483 57.725 56.287 -0.075 0.000 0.949 169 K CB -0.043 32.421 32.500 -0.060 0.000 0.726 169 K HN 0.451 nan 8.250 nan 0.000 0.443 170 D N -2.183 118.151 120.400 -0.110 0.000 2.538 170 D HA 0.097 4.737 4.640 -0.000 0.000 0.241 170 D C -0.164 176.039 176.300 -0.161 0.000 1.297 170 D CA -0.206 53.724 54.000 -0.117 0.000 0.804 170 D CB 0.620 41.367 40.800 -0.088 0.000 1.122 170 D HN -0.134 nan 8.370 nan 0.000 0.519 171 S N -0.675 114.904 115.700 -0.201 0.000 3.382 171 S HA -0.183 4.287 4.470 -0.000 0.000 0.293 171 S C 0.653 175.083 174.600 -0.282 0.000 1.262 171 S CA 1.155 59.196 58.200 -0.265 0.000 0.969 171 S CB -2.239 60.800 63.200 -0.268 0.000 1.136 171 S HN 0.870 nan 8.310 nan 0.000 0.635 172 T N -1.400 113.003 114.554 -0.251 0.000 2.852 172 T HA 0.735 5.085 4.350 -0.000 0.000 0.281 172 T C -0.252 174.141 174.700 -0.513 0.000 0.993 172 T CA -0.496 61.484 62.100 -0.200 0.000 0.933 172 T CB 0.834 69.649 68.868 -0.089 0.000 1.187 172 T HN 0.177 nan 8.240 nan 0.000 0.559 173 Y N -0.990 119.089 120.300 -0.368 0.000 2.524 173 Y HA 0.654 5.204 4.550 -0.000 0.000 0.344 173 Y C 0.333 175.791 175.900 -0.736 0.000 1.012 173 Y CA -0.829 56.955 58.100 -0.527 0.000 1.068 173 Y CB 2.731 40.791 38.460 -0.667 0.000 1.249 173 Y HN 0.765 nan 8.280 nan 0.000 0.468 174 S N 2.811 118.440 115.700 -0.119 0.000 2.599 174 S HA 0.750 5.220 4.470 -0.000 0.000 0.287 174 S C -1.324 173.485 174.600 0.349 0.000 1.105 174 S CA -0.882 57.387 58.200 0.115 0.000 0.899 174 S CB 1.993 65.246 63.200 0.088 0.000 1.100 174 S HN 0.663 nan 8.310 nan 0.000 0.482 175 M N 1.777 121.642 119.600 0.442 0.000 2.470 175 M HA 0.614 5.094 4.480 -0.000 0.000 0.285 175 M C -1.757 174.667 176.300 0.206 0.000 1.213 175 M CA -0.320 55.142 55.300 0.270 0.000 0.901 175 M CB 2.126 34.941 32.600 0.359 0.000 1.718 175 M HN 0.619 nan 8.290 nan 0.000 0.469 176 S N 1.791 117.516 115.700 0.042 0.000 2.532 176 S HA 0.703 5.173 4.470 -0.000 0.000 0.299 176 S C -1.553 173.005 174.600 -0.070 0.000 1.105 176 S CA -0.424 57.830 58.200 0.089 0.000 1.018 176 S CB 1.805 65.115 63.200 0.183 0.000 1.021 176 S HN 0.719 nan 8.310 nan 0.000 0.483 177 S N 3.087 118.789 115.700 0.003 0.000 2.561 177 S HA 0.719 5.189 4.470 -0.000 0.000 0.303 177 S C -1.093 173.634 174.600 0.213 0.000 1.110 177 S CA -0.367 57.908 58.200 0.125 0.000 1.034 177 S CB 1.204 64.574 63.200 0.282 0.000 1.010 177 S HN 0.750 nan 8.310 nan 0.000 0.482 178 T N 4.855 119.435 114.554 0.043 0.000 2.812 178 T HA 0.476 4.825 4.350 -0.000 0.000 0.282 178 T C -1.103 173.392 174.700 -0.343 0.000 0.990 178 T CA -0.458 61.574 62.100 -0.113 0.000 0.960 178 T CB 1.223 70.016 68.868 -0.125 0.000 0.948 178 T HN 0.526 nan 8.240 nan 0.000 0.438 179 L N 3.693 124.524 121.223 -0.653 0.000 2.280 179 L HA 0.600 4.940 4.340 -0.000 0.000 0.287 179 L C -0.368 176.260 176.870 -0.403 0.000 1.023 179 L CA 0.133 54.531 54.840 -0.736 0.000 0.819 179 L CB 0.955 42.236 42.059 -1.297 0.000 1.212 179 L HN 0.580 nan 8.230 nan 0.000 0.420 180 T N 6.735 121.132 114.554 -0.261 0.000 2.758 180 T HA 0.676 5.026 4.350 -0.000 0.000 0.285 180 T C -0.166 174.466 174.700 -0.113 0.000 0.981 180 T CA -0.223 61.775 62.100 -0.170 0.000 0.965 180 T CB 0.656 69.448 68.868 -0.127 0.000 0.927 180 T HN 0.485 nan 8.240 nan 0.000 0.448 181 L N 1.855 123.030 121.223 -0.080 0.000 2.277 181 L HA 0.686 5.026 4.340 -0.000 0.000 0.254 181 L C 0.838 177.710 176.870 0.002 0.000 1.044 181 L CA -1.344 53.492 54.840 -0.006 0.000 0.842 181 L CB 1.909 44.014 42.059 0.078 0.000 1.422 181 L HN 0.599 nan 8.230 nan 0.000 0.422 182 T N -3.511 111.068 114.554 0.041 0.000 2.847 182 T HA 0.199 4.549 4.350 -0.000 0.000 0.279 182 T C 0.749 175.495 174.700 0.077 0.000 0.984 182 T CA -0.614 61.508 62.100 0.037 0.000 0.988 182 T CB 1.513 70.405 68.868 0.039 0.000 1.040 182 T HN 0.685 nan 8.240 nan 0.000 0.528 183 K N 0.200 120.636 120.400 0.060 0.000 2.063 183 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 183 K C 1.384 178.071 176.600 0.145 0.000 1.048 183 K CA 1.800 58.148 56.287 0.102 0.000 0.928 183 K CB -0.324 32.213 32.500 0.061 0.000 0.713 183 K HN 0.596 nan 8.250 nan 0.000 0.442 184 D N 0.858 121.315 120.400 0.095 0.000 2.097 184 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 184 D C 1.785 178.143 176.300 0.097 0.000 0.989 184 D CA 1.260 55.306 54.000 0.077 0.000 0.827 184 D CB -0.121 40.707 40.800 0.047 0.000 0.966 184 D HN 0.366 nan 8.370 nan 0.000 0.456 185 E N -0.482 119.798 120.200 0.133 0.000 2.038 185 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 185 E C 2.079 178.861 176.600 0.304 0.000 1.000 185 E CA 0.805 57.323 56.400 0.198 0.000 0.803 185 E CB -0.282 29.538 29.700 0.200 0.000 0.750 185 E HN 0.314 nan 8.360 nan 0.000 0.448 186 Y N 2.074 122.483 120.300 0.182 0.000 2.114 186 Y HA -0.253 4.297 4.550 -0.000 0.000 0.282 186 Y C 1.739 177.785 175.900 0.243 0.000 1.165 186 Y CA 1.901 60.137 58.100 0.226 0.000 1.148 186 Y CB -0.054 38.438 38.460 0.054 0.000 0.972 186 Y HN 0.022 nan 8.280 nan 0.000 0.504 187 E N -0.506 119.740 120.200 0.076 0.000 2.478 187 E HA -0.100 4.250 4.350 -0.000 0.000 0.198 187 E C 2.006 178.552 176.600 -0.090 0.000 1.046 187 E CA 0.146 56.520 56.400 -0.044 0.000 0.870 187 E CB -0.050 29.677 29.700 0.046 0.000 0.818 187 E HN 0.491 nan 8.360 nan 0.000 0.527 188 R N -0.048 120.376 120.500 -0.126 0.000 2.246 188 R HA 0.059 4.399 4.340 -0.000 0.000 0.199 188 R C 0.147 176.107 176.300 -0.567 0.000 0.984 188 R CA 0.453 56.351 56.100 -0.336 0.000 1.015 188 R CB 0.273 30.317 30.300 -0.428 0.000 0.930 188 R HN 0.221 nan 8.270 nan 0.000 0.475 189 H N -2.369 116.665 119.070 -0.059 0.000 2.737 189 H HA 0.212 4.768 4.556 -0.000 0.000 0.358 189 H C 0.251 175.494 175.328 -0.142 0.000 1.187 189 H CA -0.758 55.211 56.048 -0.133 0.000 1.221 189 H CB 1.466 31.087 29.762 -0.236 0.000 1.799 189 H HN -0.207 nan 8.280 nan 0.000 0.568 190 N N -0.435 118.224 118.700 -0.069 0.000 2.684 190 N HA -0.008 4.732 4.740 -0.000 0.000 0.220 190 N C -0.418 175.028 175.510 -0.108 0.000 1.037 190 N CA 0.497 53.517 53.050 -0.050 0.000 0.975 190 N CB 0.501 38.966 38.487 -0.037 0.000 1.426 190 N HN 0.505 nan 8.380 nan 0.000 0.450 191 S N -0.285 115.256 115.700 -0.265 0.000 2.499 191 S HA 0.433 4.903 4.470 -0.000 0.000 0.279 191 S C -1.172 173.069 174.600 -0.599 0.000 1.219 191 S CA -0.586 57.434 58.200 -0.301 0.000 1.062 191 S CB 0.523 63.607 63.200 -0.193 0.000 0.978 191 S HN 0.209 nan 8.310 nan 0.000 0.489 192 Y N 1.040 121.082 120.300 -0.431 0.000 2.331 192 Y HA 0.511 5.061 4.550 -0.000 0.000 0.334 192 Y C 0.383 176.112 175.900 -0.284 0.000 0.960 192 Y CA -0.600 57.284 58.100 -0.361 0.000 1.130 192 Y CB 2.454 40.571 38.460 -0.573 0.000 1.164 192 Y HN 0.697 nan 8.280 nan 0.000 0.458 193 T N 2.456 117.023 114.554 0.021 0.000 2.861 193 T HA 0.325 4.675 4.350 -0.000 0.000 0.287 193 T C -1.312 173.255 174.700 -0.222 0.000 1.003 193 T CA -0.569 61.486 62.100 -0.075 0.000 0.977 193 T CB 1.249 70.059 68.868 -0.097 0.000 0.996 193 T HN 0.720 nan 8.240 nan 0.000 0.448 194 c N 4.050 122.392 118.600 -0.431 0.000 2.271 194 c HA 0.545 5.114 4.570 -0.000 0.000 0.323 194 c C -0.267 173.564 174.090 -0.432 0.000 1.245 194 c CA -0.458 55.390 56.329 -0.802 0.000 1.548 194 c CB -0.951 41.045 42.510 -0.857 0.000 2.214 194 c HN 0.905 nan 8.230 nan 0.000 0.477 195 E N 3.890 123.867 120.200 -0.373 0.000 2.145 195 E HA 0.597 4.946 4.350 -0.000 0.000 0.270 195 E C -0.644 175.840 176.600 -0.194 0.000 0.906 195 E CA -0.244 56.025 56.400 -0.218 0.000 0.761 195 E CB 1.883 31.495 29.700 -0.147 0.000 1.116 195 E HN 0.805 nan 8.360 nan 0.000 0.408 196 A N 2.889 125.616 122.820 -0.155 0.000 2.287 196 A HA 0.485 4.805 4.320 -0.000 0.000 0.317 196 A C -0.352 177.183 177.584 -0.082 0.000 1.220 196 A CA -0.584 51.372 52.037 -0.134 0.000 0.835 196 A CB 1.063 19.964 19.000 -0.165 0.000 1.180 196 A HN 0.469 nan 8.150 nan 0.000 0.500 197 T N 3.371 117.891 114.554 -0.057 0.000 2.771 197 T HA 0.523 4.873 4.350 -0.000 0.000 0.281 197 T C -0.557 174.156 174.700 0.022 0.000 0.982 197 T CA -0.044 62.043 62.100 -0.021 0.000 0.978 197 T CB 0.280 69.132 68.868 -0.027 0.000 0.930 197 T HN 0.716 nan 8.240 nan 0.000 0.447 198 H N 1.728 120.748 119.070 -0.083 0.000 2.961 198 H HA 0.321 4.876 4.556 -0.000 0.000 0.371 198 H C 0.733 176.042 175.328 -0.031 0.000 1.190 198 H CA -0.705 55.297 56.048 -0.077 0.000 1.138 198 H CB 1.968 31.663 29.762 -0.111 0.000 1.816 198 H HN 0.583 nan 8.280 nan 0.000 0.551 199 K N 0.892 120.974 120.400 -0.529 0.000 2.218 199 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 199 K C 1.194 177.763 176.600 -0.051 0.000 1.046 199 K CA 2.104 58.224 56.287 -0.278 0.000 0.933 199 K CB -0.074 32.216 32.500 -0.350 0.000 0.728 199 K HN 0.651 nan 8.250 nan 0.000 0.454 200 T N -1.501 113.143 114.554 0.149 0.000 3.155 200 T HA -0.038 4.311 4.350 -0.000 0.000 0.264 200 T C 0.503 175.272 174.700 0.115 0.000 1.160 200 T CA 0.423 62.644 62.100 0.202 0.000 1.075 200 T CB -0.365 68.694 68.868 0.319 0.000 0.921 200 T HN 0.240 nan 8.240 nan 0.000 0.533 201 S N -0.495 115.253 115.700 0.079 0.000 2.560 201 S HA 0.385 4.855 4.470 -0.000 0.000 0.283 201 S C 0.571 175.184 174.600 0.021 0.000 1.141 201 S CA -0.272 57.955 58.200 0.045 0.000 0.902 201 S CB 1.238 64.464 63.200 0.044 0.000 1.104 201 S HN 0.233 nan 8.310 nan 0.000 0.454 202 T N -0.434 114.126 114.554 0.010 0.000 2.995 202 T HA 0.118 4.468 4.350 -0.000 0.000 0.269 202 T C 0.938 175.637 174.700 -0.003 0.000 1.091 202 T CA 0.886 62.986 62.100 0.000 0.000 1.128 202 T CB -0.686 68.181 68.868 -0.001 0.000 0.891 202 T HN 1.148 nan 8.240 nan 0.000 0.492 203 S N 2.968 118.668 115.700 -0.000 0.000 2.457 203 S HA 0.541 5.011 4.470 -0.000 0.000 0.289 203 S C -2.706 171.888 174.600 -0.009 0.000 1.163 203 S CA -1.726 56.470 58.200 -0.006 0.000 1.078 203 S CB 1.176 64.372 63.200 -0.006 0.000 0.987 203 S HN 0.206 nan 8.310 nan 0.000 0.482 204 P HA 0.256 nan 4.420 nan 0.000 0.271 204 P C -0.496 176.781 177.300 -0.039 0.000 1.218 204 P CA -0.431 62.651 63.100 -0.031 0.000 0.780 204 P CB 0.528 32.203 31.700 -0.042 0.000 0.901 205 I N 2.197 122.738 120.570 -0.048 0.000 2.496 205 I HA 0.125 4.295 4.170 -0.000 0.000 0.285 205 I C 0.242 176.313 176.117 -0.077 0.000 1.080 205 I CA -0.425 60.843 61.300 -0.054 0.000 1.404 205 I CB 0.877 38.842 38.000 -0.059 0.000 1.403 205 I HN 0.035 nan 8.210 nan 0.000 0.539 206 V N 7.112 126.985 119.914 -0.068 0.000 2.444 206 V HA 0.418 4.538 4.120 -0.000 0.000 0.294 206 V C -0.150 175.899 176.094 -0.075 0.000 1.022 206 V CA -0.837 61.412 62.300 -0.084 0.000 0.850 206 V CB 1.616 33.398 31.823 -0.067 0.000 0.992 206 V HN 0.552 nan 8.190 nan 0.000 0.426 207 K N 2.652 122.992 120.400 -0.100 0.000 2.345 207 K HA 0.829 5.149 4.320 -0.000 0.000 0.255 207 K C -0.508 176.057 176.600 -0.057 0.000 0.934 207 K CA -0.281 55.964 56.287 -0.070 0.000 0.801 207 K CB 2.171 34.621 32.500 -0.082 0.000 1.137 207 K HN 0.723 nan 8.250 nan 0.000 0.424 208 S N 2.036 117.738 115.700 0.003 0.000 2.656 208 S HA 0.843 5.313 4.470 -0.000 0.000 0.273 208 S C -1.909 172.784 174.600 0.155 0.000 1.168 208 S CA -0.736 57.472 58.200 0.013 0.000 0.817 208 S CB 0.784 63.953 63.200 -0.051 0.000 1.146 208 S HN 0.452 nan 8.310 nan 0.000 0.475 209 F N 0.315 120.323 119.950 0.096 0.000 2.703 209 F HA 0.693 5.219 4.527 -0.000 0.000 0.308 209 F C -1.441 174.449 175.800 0.150 0.000 1.126 209 F CA -0.946 57.114 58.000 0.101 0.000 0.959 209 F CB 0.791 39.850 39.000 0.097 0.000 1.297 209 F HN 0.431 nan 8.300 nan 0.000 0.441 210 N N 1.716 120.629 118.700 0.354 0.000 2.314 210 N HA 0.410 5.149 4.740 -0.000 0.000 0.304 210 N C 0.154 175.873 175.510 0.348 0.000 1.073 210 N CA -0.781 52.413 53.050 0.240 0.000 0.822 210 N CB 2.698 41.254 38.487 0.113 0.000 1.280 210 N HN 0.741 nan 8.380 nan 0.000 0.489 211 R N 0.636 121.311 120.500 0.291 0.000 2.193 211 R HA -0.072 4.268 4.340 -0.000 0.000 0.213 211 R C 0.982 177.358 176.300 0.127 0.000 1.055 211 R CA 0.865 57.101 56.100 0.227 0.000 0.995 211 R CB -0.130 30.245 30.300 0.126 0.000 0.893 211 R HN 0.606 nan 8.270 nan 0.000 0.459 212 N N 1.266 120.023 118.700 0.095 0.000 2.609 212 N HA -0.143 4.597 4.740 -0.000 0.000 0.190 212 N C 0.078 175.626 175.510 0.063 0.000 1.157 212 N CA 0.544 53.629 53.050 0.059 0.000 0.918 212 N CB 0.093 38.603 38.487 0.038 0.000 0.978 212 N HN 0.424 nan 8.380 nan 0.000 0.448 213 E N -2.238 118.015 120.200 0.088 0.000 2.408 213 E HA 0.575 4.925 4.350 -0.000 0.000 0.266 213 E C -1.388 175.262 176.600 0.085 0.000 1.025 213 E CA -1.162 55.283 56.400 0.075 0.000 0.881 213 E CB 1.239 30.981 29.700 0.071 0.000 1.660 213 E HN 0.004 nan 8.360 nan 0.000 0.458 214 C N 0.000 119.338 119.300 0.063 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.046 59.018 0.046 0.000 1.963 214 C CB 0.000 27.759 27.740 0.031 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568