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 3pck_1_B DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 I N 1.427 121.999 120.570 0.003 0.000 2.416 2 I HA 0.274 4.444 4.170 -0.000 0.000 0.288 2 I C 0.261 176.380 176.117 0.003 0.000 1.051 2 I CA -0.125 61.177 61.300 0.003 0.000 1.375 2 I CB 0.458 38.460 38.000 0.003 0.000 1.407 2 I HN 0.284 nan 8.210 nan 0.000 0.516 3 E N 5.742 125.944 120.200 0.003 0.000 2.187 3 E HA 0.452 4.802 4.350 -0.000 0.000 0.268 3 E C -0.418 176.183 176.600 0.002 0.000 0.896 3 E CA -0.922 55.479 56.400 0.003 0.000 0.766 3 E CB 2.537 32.238 29.700 0.002 0.000 1.142 3 E HN 0.214 nan 8.360 nan 0.000 0.408 4 L N 1.357 122.582 121.223 0.003 0.000 2.642 4 L HA 0.357 4.697 4.340 -0.000 0.000 0.229 4 L C 0.531 177.402 176.870 0.002 0.000 1.179 4 L CA -0.546 54.295 54.840 0.003 0.000 0.834 4 L CB 0.111 42.173 42.059 0.004 0.000 1.515 4 L HN 0.453 nan 8.230 nan 0.000 0.512 5 L N 1.894 123.118 121.223 0.002 0.000 2.426 5 L HA 0.211 4.551 4.340 -0.000 0.000 0.271 5 L C -1.819 175.053 176.870 0.002 0.000 1.169 5 L CA -1.602 53.238 54.840 0.001 0.000 0.836 5 L CB 0.253 42.312 42.059 0.001 0.000 1.112 5 L HN 0.493 nan 8.230 nan 0.000 0.465 6 P HA 0.127 nan 4.420 nan 0.000 0.279 6 P C -0.707 176.595 177.300 0.003 0.000 1.239 6 P CA -0.546 62.555 63.100 0.002 0.000 0.789 6 P CB 0.717 32.417 31.700 0.001 0.000 0.933 7 E N 1.222 121.425 120.200 0.005 0.000 2.383 7 E HA 0.091 4.441 4.350 -0.000 0.000 0.264 7 E C -0.542 176.063 176.600 0.008 0.000 1.050 7 E CA -0.346 56.059 56.400 0.008 0.000 0.896 7 E CB 0.399 30.106 29.700 0.013 0.000 0.982 7 E HN 0.327 nan 8.360 nan 0.000 0.424 8 T N 5.785 120.344 114.554 0.009 0.000 2.902 8 T HA 0.112 4.462 4.350 -0.000 0.000 0.301 8 T C -2.209 172.499 174.700 0.014 0.000 1.012 8 T CA -0.821 61.284 62.100 0.008 0.000 1.151 8 T CB 0.475 69.347 68.868 0.006 0.000 0.946 8 T HN 0.414 nan 8.240 nan 0.000 0.542 9 P HA 0.191 nan 4.420 nan 0.000 0.271 9 P C -0.170 177.144 177.300 0.022 0.000 1.216 9 P CA -0.292 62.815 63.100 0.012 0.000 0.771 9 P CB 0.537 32.239 31.700 0.005 0.000 0.864 10 S N 2.319 118.038 115.700 0.032 0.000 2.585 10 S HA 0.178 4.648 4.470 -0.000 0.000 0.273 10 S C -0.407 174.215 174.600 0.036 0.000 1.339 10 S CA -0.274 57.960 58.200 0.057 0.000 1.028 10 S CB -0.084 63.158 63.200 0.071 0.000 0.906 10 S HN 0.292 nan 8.310 nan 0.000 0.528 11 Q N 1.179 121.005 119.800 0.043 0.000 2.456 11 Q HA 0.279 4.619 4.340 -0.000 0.000 0.283 11 Q C -0.356 175.668 176.000 0.040 0.000 1.084 11 Q CA -0.650 55.168 55.803 0.025 0.000 0.801 11 Q CB 1.615 30.358 28.738 0.009 0.000 1.434 11 Q HN 0.767 nan 8.270 nan 0.000 0.419 12 T N -0.305 114.264 114.554 0.024 0.000 2.903 12 T HA 0.212 4.562 4.350 -0.000 0.000 0.314 12 T C 1.088 175.799 174.700 0.019 0.000 1.078 12 T CA 0.729 62.848 62.100 0.031 0.000 1.114 12 T CB 0.565 69.433 68.868 0.000 0.000 0.987 12 T HN 0.635 nan 8.240 nan 0.000 0.548 13 A N 2.959 125.797 122.820 0.030 0.000 2.067 13 A HA 0.495 4.815 4.320 -0.000 0.000 0.217 13 A C 1.468 179.001 177.584 -0.084 0.000 1.156 13 A CA 0.972 52.980 52.037 -0.048 0.000 0.683 13 A CB -1.398 17.559 19.000 -0.071 0.000 0.808 13 A HN 1.969 nan 8.150 nan 0.000 0.455 14 G N -1.001 107.755 108.800 -0.072 0.000 2.828 14 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.463 14 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.463 14 G C -1.267 173.513 174.900 -0.200 0.000 1.394 14 G CA -0.138 44.883 45.100 -0.131 0.000 0.862 14 G HN 0.223 nan 8.290 nan 0.000 0.540 15 P HA 0.021 nan 4.420 nan 0.000 0.229 15 P C 0.611 177.651 177.300 -0.432 0.000 1.160 15 P CA 1.326 64.154 63.100 -0.452 0.000 0.777 15 P CB 0.027 31.325 31.700 -0.670 0.000 0.814 16 Y N -1.168 119.118 120.300 -0.024 0.000 2.532 16 Y HA 0.138 4.687 4.550 -0.001 0.000 0.283 16 Y C 2.288 178.135 175.900 -0.090 0.000 1.181 16 Y CA -1.019 57.073 58.100 -0.012 0.000 1.256 16 Y CB -1.215 37.234 38.460 -0.019 0.000 1.112 16 Y HN -0.232 nan 8.280 nan 0.000 0.521 17 V N 0.402 120.225 119.914 -0.151 0.000 2.370 17 V HA -0.393 3.727 4.120 -0.000 0.000 0.252 17 V C 1.876 177.745 176.094 -0.375 0.000 1.068 17 V CA 2.487 64.576 62.300 -0.351 0.000 1.061 17 V CB -0.250 31.276 31.823 -0.494 0.000 0.656 17 V HN 0.552 nan 8.190 nan 0.000 0.455 18 H N 0.400 119.497 119.070 0.046 0.000 2.387 18 H HA -0.137 4.419 4.556 -0.000 0.000 0.299 18 H C 2.234 177.569 175.328 0.012 0.000 1.099 18 H CA 2.172 58.263 56.048 0.071 0.000 1.315 18 H CB -0.482 29.406 29.762 0.211 0.000 1.380 18 H HN 0.651 nan 8.280 nan 0.000 0.513 19 I N -1.270 119.365 120.570 0.108 0.000 2.335 19 I HA -0.107 4.063 4.170 -0.000 0.000 0.251 19 I C 2.223 178.326 176.117 -0.023 0.000 1.129 19 I CA 1.971 63.296 61.300 0.041 0.000 1.402 19 I CB -0.509 37.512 38.000 0.035 0.000 1.069 19 I HN 0.252 nan 8.210 nan 0.000 0.424 20 G N 1.648 110.404 108.800 -0.073 0.000 2.490 20 G HA2 0.183 4.143 3.960 -0.000 0.000 0.211 20 G HA3 0.183 4.143 3.960 -0.000 0.000 0.211 20 G C 1.530 176.351 174.900 -0.132 0.000 1.159 20 G CA 0.223 45.256 45.100 -0.111 0.000 0.819 20 G HN 0.416 nan 8.290 nan 0.000 0.539 21 L N -0.261 120.842 121.223 -0.200 0.000 2.858 21 L HA 0.534 4.874 4.340 -0.000 0.000 0.251 21 L C 0.885 177.796 176.870 0.068 0.000 1.149 21 L CA 0.205 54.952 54.840 -0.155 0.000 0.955 21 L CB 0.822 42.540 42.059 -0.569 0.000 1.289 21 L HN 0.220 nan 8.230 nan 0.000 0.542 22 A N -0.183 122.655 122.820 0.031 0.000 3.455 22 A HA 0.379 4.699 4.320 -0.000 0.000 0.225 22 A C 0.632 178.140 177.584 -0.127 0.000 1.052 22 A CA -0.346 51.662 52.037 -0.049 0.000 1.005 22 A CB 0.038 19.230 19.000 0.321 0.000 1.318 22 A HN 0.071 nan 8.150 nan 0.000 0.639 23 L N 0.575 121.711 121.223 -0.146 0.000 2.011 23 L HA -0.324 4.016 4.340 -0.000 0.000 0.225 23 L C 2.674 179.466 176.870 -0.130 0.000 1.084 23 L CA 2.896 57.671 54.840 -0.108 0.000 0.791 23 L CB -0.715 41.287 42.059 -0.095 0.000 0.898 23 L HN 0.761 nan 8.230 nan 0.000 0.440 24 E N -0.088 119.964 120.200 -0.247 0.000 2.048 24 E HA -0.289 4.061 4.350 -0.000 0.000 0.202 24 E C 2.136 178.646 176.600 -0.150 0.000 1.021 24 E CA 1.615 57.885 56.400 -0.217 0.000 0.825 24 E CB -1.231 28.261 29.700 -0.346 0.000 0.756 24 E HN 0.451 nan 8.360 nan 0.000 0.454 25 A N 1.398 124.101 122.820 -0.195 0.000 1.917 25 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 25 A C 2.496 180.070 177.584 -0.017 0.000 1.182 25 A CA 2.666 54.590 52.037 -0.188 0.000 0.633 25 A CB -1.181 17.667 19.000 -0.253 0.000 0.819 25 A HN 0.426 nan 8.150 nan 0.000 0.448 26 A N -1.675 121.209 122.820 0.106 0.000 2.125 26 A HA 0.316 4.636 4.320 -0.000 0.000 0.219 26 A C 1.940 179.595 177.584 0.118 0.000 1.156 26 A CA 1.527 53.681 52.037 0.194 0.000 0.671 26 A CB -1.179 17.910 19.000 0.147 0.000 0.794 26 A HN 2.135 nan 8.150 nan 0.000 0.459 27 G N -0.879 107.953 108.800 0.053 0.000 2.248 27 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.263 27 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.263 27 G C -0.423 174.483 174.900 0.009 0.000 1.082 27 G CA 0.209 45.326 45.100 0.029 0.000 0.863 27 G HN 0.528 nan 8.290 nan 0.000 0.495 28 N N -0.148 118.548 118.700 -0.007 0.000 2.328 28 N HA 0.654 5.394 4.740 -0.000 0.000 0.299 28 N C -2.707 172.784 175.510 -0.032 0.000 1.179 28 N CA -1.723 51.317 53.050 -0.016 0.000 0.793 28 N CB 1.492 39.971 38.487 -0.014 0.000 1.366 28 N HN -0.026 nan 8.380 nan 0.000 0.493 29 P HA 0.080 nan 4.420 nan 0.000 0.268 29 P C -0.072 177.205 177.300 -0.038 0.000 1.205 29 P CA 0.016 63.099 63.100 -0.029 0.000 0.771 29 P CB 0.278 31.965 31.700 -0.021 0.000 0.858 30 T N 0.615 115.144 114.554 -0.042 0.000 2.912 30 T HA 0.552 4.902 4.350 -0.000 0.000 0.280 30 T C 0.313 174.999 174.700 -0.024 0.000 0.989 30 T CA -0.912 61.161 62.100 -0.046 0.000 0.995 30 T CB 1.142 69.971 68.868 -0.065 0.000 1.077 30 T HN 0.188 nan 8.240 nan 0.000 0.531 31 R N 0.115 120.605 120.500 -0.017 0.000 2.549 31 R HA 0.338 4.678 4.340 -0.000 0.000 0.259 31 R C 0.959 177.265 176.300 0.009 0.000 1.095 31 R CA -0.848 55.251 56.100 -0.002 0.000 1.148 31 R CB 0.308 30.609 30.300 0.001 0.000 1.181 31 R HN 0.651 nan 8.270 nan 0.000 0.571 32 D N 0.931 121.340 120.400 0.016 0.000 2.133 32 D HA -0.143 4.496 4.640 -0.000 0.000 0.195 32 D C -0.047 176.278 176.300 0.042 0.000 0.997 32 D CA 1.725 55.740 54.000 0.025 0.000 0.840 32 D CB 0.285 41.100 40.800 0.025 0.000 0.947 32 D HN 0.356 nan 8.370 nan 0.000 0.452 33 Q N 0.396 120.227 119.800 0.052 0.000 2.330 33 Q HA 0.355 4.695 4.340 -0.000 0.000 0.269 33 Q C -0.711 175.343 176.000 0.090 0.000 1.022 33 Q CA -0.540 55.314 55.803 0.085 0.000 0.796 33 Q CB 2.496 31.295 28.738 0.101 0.000 1.271 33 Q HN -0.044 nan 8.270 nan 0.000 0.450 34 E N 2.350 122.624 120.200 0.123 0.000 2.293 34 E HA 0.424 4.774 4.350 -0.000 0.000 0.270 34 E C -0.745 175.996 176.600 0.234 0.000 0.879 34 E CA -0.733 55.745 56.400 0.130 0.000 0.756 34 E CB 2.355 32.096 29.700 0.068 0.000 1.208 34 E HN 0.552 nan 8.360 nan 0.000 0.428 35 I N 2.438 123.149 120.570 0.234 0.000 2.322 35 I HA 0.229 4.399 4.170 -0.000 0.000 0.292 35 I C 0.415 176.810 176.117 0.464 0.000 1.060 35 I CA -0.190 61.285 61.300 0.291 0.000 1.309 35 I CB 0.610 38.689 38.000 0.131 0.000 1.415 35 I HN 0.270 nan 8.210 nan 0.000 0.492 36 W N 5.956 127.339 121.300 0.138 0.000 3.630 36 W HA 0.185 4.845 4.660 -0.001 0.000 0.433 36 W C 0.568 177.126 176.519 0.065 0.000 1.279 36 W CA -0.531 56.870 57.345 0.093 0.000 0.929 36 W CB 1.188 30.707 29.460 0.097 0.000 2.266 36 W HN 0.527 nan 8.180 nan 0.000 0.658 37 N N 1.573 119.900 118.700 -0.621 0.000 2.314 37 N HA 0.035 4.775 4.740 -0.000 0.000 0.200 37 N C -0.317 175.143 175.510 -0.083 0.000 1.135 37 N CA 0.112 52.865 53.050 -0.494 0.000 0.835 37 N CB -0.110 37.922 38.487 -0.759 0.000 0.989 37 N HN 0.113 nan 8.380 nan 0.000 0.478 38 R N 0.378 120.888 120.500 0.017 0.000 2.423 38 R HA 0.337 4.677 4.340 -0.000 0.000 0.293 38 R C 0.387 176.706 176.300 0.032 0.000 1.196 38 R CA -0.399 55.752 56.100 0.084 0.000 1.262 38 R CB 0.024 30.371 30.300 0.078 0.000 1.116 38 R HN 0.005 nan 8.270 nan 0.000 0.566 39 L N 1.037 122.252 121.223 -0.014 0.000 2.141 39 L HA 0.149 4.488 4.340 -0.000 0.000 0.209 39 L C 0.804 177.572 176.870 -0.170 0.000 1.094 39 L CA 1.446 56.181 54.840 -0.174 0.000 0.763 39 L CB -0.221 41.698 42.059 -0.234 0.000 0.908 39 L HN 0.500 nan 8.230 nan 0.000 0.437 40 A N -1.085 121.769 122.820 0.057 0.000 2.365 40 A HA 0.585 4.905 4.320 -0.000 0.000 0.318 40 A C -0.280 177.408 177.584 0.174 0.000 1.091 40 A CA -0.681 51.459 52.037 0.173 0.000 0.763 40 A CB 0.884 19.992 19.000 0.181 0.000 1.248 40 A HN 0.024 nan 8.150 nan 0.000 0.442 41 K N 1.961 122.469 120.400 0.180 0.000 2.098 41 K HA 0.354 4.674 4.320 -0.000 0.000 0.261 41 K C -1.851 174.882 176.600 0.222 0.000 0.987 41 K CA -1.843 54.533 56.287 0.148 0.000 0.916 41 K CB 1.077 33.632 32.500 0.093 0.000 1.039 41 K HN 0.296 nan 8.250 nan 0.000 0.455 42 P HA -0.248 nan 4.420 nan 0.000 0.218 42 P C 0.298 177.580 177.300 -0.030 0.000 1.150 42 P CA 1.468 64.568 63.100 0.001 0.000 0.841 42 P CB 0.076 31.759 31.700 -0.028 0.000 0.784 43 D N -1.494 118.935 120.400 0.048 0.000 2.325 43 D HA 0.088 4.728 4.640 -0.000 0.000 0.234 43 D C 0.157 176.520 176.300 0.104 0.000 1.122 43 D CA -0.217 53.809 54.000 0.044 0.000 0.850 43 D CB -0.178 40.638 40.800 0.027 0.000 0.921 43 D HN 0.020 nan 8.370 nan 0.000 0.513 44 A N 2.214 125.168 122.820 0.222 0.000 2.328 44 A HA 0.452 4.772 4.320 -0.000 0.000 0.284 44 A C -2.181 175.529 177.584 0.211 0.000 1.160 44 A CA -1.273 50.886 52.037 0.202 0.000 0.818 44 A CB 0.441 19.561 19.000 0.200 0.000 1.087 44 A HN 0.106 nan 8.150 nan 0.000 0.504 45 P HA 0.437 nan 4.420 nan 0.000 0.269 45 P C 0.436 177.695 177.300 -0.069 0.000 1.209 45 P CA 1.104 64.203 63.100 -0.002 0.000 0.776 45 P CB 0.876 32.543 31.700 -0.056 0.000 0.876 46 G N 0.976 109.747 108.800 -0.048 0.000 2.479 46 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.686 46 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.686 46 G C -1.241 173.655 174.900 -0.007 0.000 1.295 46 G CA -0.752 44.283 45.100 -0.109 0.000 0.922 46 G HN 0.692 nan 8.290 nan 0.000 0.582 47 E N 0.443 120.608 120.200 -0.059 0.000 2.105 47 E HA 0.276 4.626 4.350 -0.000 0.000 0.285 47 E C 0.174 176.777 176.600 0.006 0.000 1.055 47 E CA -0.555 55.852 56.400 0.012 0.000 0.843 47 E CB 0.031 29.712 29.700 -0.032 0.000 1.067 47 E HN 0.487 nan 8.360 nan 0.000 0.398 48 H N 5.355 124.423 119.070 -0.002 0.000 2.929 48 H HA 0.167 4.723 4.556 -0.000 0.000 0.317 48 H C 0.361 175.723 175.328 0.057 0.000 1.031 48 H CA 0.341 56.412 56.048 0.037 0.000 1.466 48 H CB 0.370 30.160 29.762 0.048 0.000 1.482 48 H HN 0.486 nan 8.280 nan 0.000 0.561 49 I N 0.755 121.404 120.570 0.131 0.000 2.969 49 I HA 0.408 4.578 4.170 -0.000 0.000 0.307 49 I C -1.479 174.715 176.117 0.129 0.000 1.149 49 I CA -1.414 59.978 61.300 0.153 0.000 1.008 49 I CB 2.364 40.508 38.000 0.241 0.000 1.232 49 I HN 0.249 nan 8.210 nan 0.000 0.435 50 L N 4.633 125.917 121.223 0.102 0.000 2.322 50 L HA 0.693 5.032 4.340 -0.000 0.000 0.281 50 L C -1.557 175.357 176.870 0.074 0.000 1.014 50 L CA -0.271 54.569 54.840 -0.000 0.000 0.815 50 L CB 1.565 43.595 42.059 -0.048 0.000 1.247 50 L HN 0.636 nan 8.230 nan 0.000 0.421 51 L N 6.458 127.714 121.223 0.055 0.000 2.334 51 L HA 0.700 5.040 4.340 -0.000 0.000 0.276 51 L C -0.947 175.889 176.870 -0.057 0.000 1.014 51 L CA -0.934 53.992 54.840 0.144 0.000 0.815 51 L CB 1.849 44.093 42.059 0.308 0.000 1.268 51 L HN 0.596 nan 8.230 nan 0.000 0.428 52 L N 0.546 121.575 121.223 -0.323 0.000 2.518 52 L HA 1.036 5.375 4.340 -0.000 0.000 0.257 52 L C -0.794 175.453 176.870 -1.038 0.000 0.980 52 L CA -0.264 54.102 54.840 -0.789 0.000 0.837 52 L CB 1.298 43.111 42.059 -0.410 0.000 1.410 52 L HN 0.667 nan 8.230 nan 0.000 0.410 53 G N 1.208 109.079 108.800 -1.549 0.000 2.506 53 G HA2 0.567 4.526 3.960 -0.000 0.000 0.292 53 G HA3 0.567 4.526 3.960 -0.000 0.000 0.292 53 G C -2.090 172.349 174.900 -0.769 0.000 1.425 53 G CA -0.544 43.993 45.100 -0.939 0.000 0.788 53 G HN 0.749 nan 8.290 nan 0.000 0.490 54 Q N -1.046 118.600 119.800 -0.256 0.000 2.394 54 Q HA 0.657 4.997 4.340 -0.000 0.000 0.273 54 Q C -1.071 174.883 176.000 -0.076 0.000 1.089 54 Q CA -0.951 54.751 55.803 -0.169 0.000 0.812 54 Q CB 3.326 31.920 28.738 -0.240 0.000 1.353 54 Q HN 0.409 nan 8.270 nan 0.000 0.438 55 V N 1.958 121.779 119.914 -0.154 0.000 2.448 55 V HA 0.446 4.566 4.120 -0.000 0.000 0.295 55 V C -1.285 174.614 176.094 -0.325 0.000 1.025 55 V CA -0.764 61.491 62.300 -0.076 0.000 0.859 55 V CB 0.638 32.513 31.823 0.086 0.000 0.988 55 V HN 0.622 nan 8.190 nan 0.000 0.431 56 Y N 2.399 122.741 120.300 0.070 0.000 2.393 56 Y HA 0.541 5.091 4.550 -0.001 0.000 0.341 56 Y C 0.331 176.263 175.900 0.052 0.000 0.988 56 Y CA -1.172 56.959 58.100 0.051 0.000 1.078 56 Y CB 1.503 39.969 38.460 0.011 0.000 1.203 56 Y HN 0.841 nan 8.280 nan 0.000 0.453 57 D N 0.103 120.621 120.400 0.198 0.000 2.423 57 D HA 0.202 4.842 4.640 -0.000 0.000 0.255 57 D C 1.415 177.775 176.300 0.100 0.000 1.174 57 D CA -0.477 53.602 54.000 0.132 0.000 1.008 57 D CB 0.754 41.627 40.800 0.122 0.000 1.101 57 D HN 0.660 nan 8.370 nan 0.000 0.516 58 G N -0.547 108.291 108.800 0.063 0.000 2.501 58 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 58 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 58 G C 0.937 175.827 174.900 -0.016 0.000 1.114 58 G CA 0.256 45.372 45.100 0.028 0.000 0.757 58 G HN 0.500 nan 8.290 nan 0.000 0.559 59 N N 0.207 118.881 118.700 -0.043 0.000 2.280 59 N HA 0.137 4.877 4.740 -0.000 0.000 0.192 59 N C 1.607 176.884 175.510 -0.387 0.000 1.109 59 N CA 0.774 53.722 53.050 -0.170 0.000 0.855 59 N CB 0.555 38.981 38.487 -0.101 0.000 0.974 59 N HN 0.364 nan 8.380 nan 0.000 0.482 60 G N 0.562 109.240 108.800 -0.205 0.000 2.143 60 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.249 60 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.249 60 G C -0.365 174.532 174.900 -0.004 0.000 0.981 60 G CA -0.008 45.000 45.100 -0.152 0.000 0.665 60 G HN 0.542 nan 8.290 nan 0.000 0.528 61 H N -0.607 118.595 119.070 0.220 0.000 2.487 61 H HA 0.603 5.159 4.556 -0.001 0.000 0.333 61 H C 0.986 176.396 175.328 0.137 0.000 1.114 61 H CA -0.987 55.170 56.048 0.182 0.000 1.310 61 H CB 1.114 30.934 29.762 0.096 0.000 1.462 61 H HN 0.188 nan 8.280 nan 0.000 0.516 62 L N 2.646 123.965 121.223 0.161 0.000 2.490 62 L HA 0.020 4.360 4.340 -0.000 0.000 0.274 62 L C -0.252 176.623 176.870 0.009 0.000 1.201 62 L CA -0.297 54.482 54.840 -0.100 0.000 0.869 62 L CB 0.413 42.421 42.059 -0.085 0.000 1.123 62 L HN 0.409 nan 8.230 nan 0.000 0.484 63 V N 5.029 124.929 119.914 -0.023 0.000 2.304 63 V HA 0.192 4.311 4.120 -0.000 0.000 0.262 63 V C 1.044 177.198 176.094 0.100 0.000 1.061 63 V CA -0.288 62.046 62.300 0.058 0.000 0.872 63 V CB 0.620 32.482 31.823 0.066 0.000 1.077 63 V HN 0.702 nan 8.190 nan 0.000 0.480 64 R N 1.974 122.556 120.500 0.135 0.000 2.310 64 R HA 0.043 4.383 4.340 -0.000 0.000 0.202 64 R C 0.342 176.868 176.300 0.378 0.000 0.933 64 R CA 0.547 56.780 56.100 0.222 0.000 1.054 64 R CB 0.173 30.605 30.300 0.221 0.000 0.985 64 R HN 0.855 nan 8.270 nan 0.000 0.489 65 D N -0.619 119.977 120.400 0.326 0.000 2.593 65 D HA -0.012 4.628 4.640 -0.000 0.000 0.241 65 D C -0.099 176.447 176.300 0.410 0.000 1.257 65 D CA -0.428 53.857 54.000 0.475 0.000 0.828 65 D CB 0.142 41.113 40.800 0.284 0.000 1.049 65 D HN -0.061 nan 8.370 nan 0.000 0.490 66 S N -0.246 115.659 115.700 0.341 0.000 2.601 66 S HA 0.568 5.038 4.470 -0.000 0.000 0.271 66 S C -0.377 174.458 174.600 0.391 0.000 1.305 66 S CA -0.874 57.503 58.200 0.295 0.000 1.022 66 S CB 0.921 64.241 63.200 0.199 0.000 0.940 66 S HN 0.262 nan 8.310 nan 0.000 0.525 67 F N 1.942 121.999 119.950 0.179 0.000 2.547 67 F HA 0.737 5.264 4.527 -0.000 0.000 0.316 67 F C -1.948 173.951 175.800 0.165 0.000 1.121 67 F CA -1.123 56.974 58.000 0.162 0.000 0.911 67 F CB 1.195 40.243 39.000 0.079 0.000 1.179 67 F HN 0.570 nan 8.300 nan 0.000 0.443 68 L N 4.531 125.300 121.223 -0.757 0.000 2.388 68 L HA 0.576 4.915 4.340 -0.000 0.000 0.264 68 L C -1.112 175.304 176.870 -0.757 0.000 0.998 68 L CA -0.683 53.812 54.840 -0.575 0.000 0.817 68 L CB 2.309 44.029 42.059 -0.565 0.000 1.338 68 L HN 0.544 nan 8.230 nan 0.000 0.414 69 E N 1.241 121.232 120.200 -0.348 0.000 2.222 69 E HA 0.699 5.049 4.350 -0.000 0.000 0.267 69 E C -1.261 175.237 176.600 -0.170 0.000 0.884 69 E CA -0.910 55.322 56.400 -0.280 0.000 0.764 69 E CB 3.044 32.778 29.700 0.057 0.000 1.169 69 E HN 0.445 nan 8.360 nan 0.000 0.413 70 V N -0.194 119.541 119.914 -0.298 0.000 2.680 70 V HA 0.624 4.743 4.120 -0.000 0.000 0.309 70 V C -0.996 175.206 176.094 0.181 0.000 1.052 70 V CA -0.873 61.383 62.300 -0.074 0.000 0.908 70 V CB 1.980 33.706 31.823 -0.162 0.000 1.001 70 V HN 0.812 nan 8.190 nan 0.000 0.431 71 W N 5.933 127.287 121.300 0.091 0.000 2.647 71 W HA 0.670 5.330 4.660 0.000 0.000 0.328 71 W C -1.298 175.375 176.519 0.256 0.000 1.018 71 W CA -0.494 56.992 57.345 0.235 0.000 1.245 71 W CB 2.058 31.678 29.460 0.267 0.000 1.356 71 W HN 0.997 nan 8.180 nan 0.000 0.443 72 Q N 3.939 123.662 119.800 -0.128 0.000 2.416 72 Q HA 0.764 5.104 4.340 -0.000 0.000 0.281 72 Q C -1.218 174.447 176.000 -0.558 0.000 1.067 72 Q CA -0.945 54.712 55.803 -0.245 0.000 0.809 72 Q CB 2.125 30.789 28.738 -0.123 0.000 1.418 72 Q HN 0.367 nan 8.270 nan 0.000 0.411 73 A N 1.503 123.708 122.820 -1.025 0.000 2.313 73 A HA 0.408 4.727 4.320 -0.000 0.000 0.261 73 A C -0.230 177.001 177.584 -0.588 0.000 1.090 73 A CA 0.054 51.390 52.037 -1.169 0.000 0.807 73 A CB 0.023 18.295 19.000 -1.213 0.000 1.055 73 A HN 0.901 nan 8.150 nan 0.000 0.492 74 D N -0.082 119.973 120.400 -0.574 0.000 2.440 74 D HA 0.393 5.033 4.640 -0.000 0.000 0.269 74 D C 1.188 177.123 176.300 -0.608 0.000 1.249 74 D CA 0.181 53.658 54.000 -0.871 0.000 1.055 74 D CB 0.116 40.406 40.800 -0.849 0.000 1.104 74 D HN 0.469 nan 8.370 nan 0.000 0.561 75 A N -0.252 122.209 122.820 -0.598 0.000 1.986 75 A HA -0.226 4.093 4.320 -0.000 0.000 0.220 75 A C 1.570 178.977 177.584 -0.296 0.000 1.171 75 A CA 1.377 53.178 52.037 -0.394 0.000 0.640 75 A CB -0.782 18.017 19.000 -0.334 0.000 0.811 75 A HN 0.564 nan 8.150 nan 0.000 0.451 76 N N -0.462 118.069 118.700 -0.282 0.000 2.370 76 N HA 0.170 4.910 4.740 -0.000 0.000 0.198 76 N C 0.951 176.335 175.510 -0.210 0.000 1.156 76 N CA 0.896 53.824 53.050 -0.204 0.000 0.839 76 N CB 0.108 38.500 38.487 -0.159 0.000 0.989 76 N HN 0.631 nan 8.380 nan 0.000 0.468 77 G N 1.125 109.756 108.800 -0.282 0.000 2.246 77 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.273 77 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.273 77 G C -0.229 174.489 174.900 -0.303 0.000 1.055 77 G CA 0.124 45.043 45.100 -0.301 0.000 0.851 77 G HN 0.435 nan 8.290 nan 0.000 0.500 78 E N -0.779 119.221 120.200 -0.334 0.000 2.187 78 E HA 0.596 4.946 4.350 -0.000 0.000 0.268 78 E C -0.559 175.868 176.600 -0.288 0.000 0.896 78 E CA -1.036 55.224 56.400 -0.233 0.000 0.766 78 E CB 0.855 30.476 29.700 -0.132 0.000 1.142 78 E HN 0.225 nan 8.360 nan 0.000 0.408 79 Y N 2.688 122.929 120.300 -0.098 0.000 2.436 79 Y HA 0.116 4.666 4.550 -0.000 0.000 0.343 79 Y C 0.117 176.023 175.900 0.009 0.000 1.008 79 Y CA -0.345 57.672 58.100 -0.139 0.000 1.241 79 Y CB 0.915 39.304 38.460 -0.117 0.000 1.153 79 Y HN 0.270 nan 8.280 nan 0.000 0.521 80 Q N 4.018 123.921 119.800 0.172 0.000 2.503 80 Q HA 0.069 4.409 4.340 -0.000 0.000 0.227 80 Q C 0.255 176.456 176.000 0.334 0.000 1.109 80 Q CA -0.225 55.710 55.803 0.220 0.000 0.922 80 Q CB 0.785 29.659 28.738 0.227 0.000 1.249 80 Q HN 0.803 nan 8.270 nan 0.000 0.530 81 D N 0.493 121.120 120.400 0.378 0.000 2.289 81 D HA -0.054 4.586 4.640 -0.000 0.000 0.207 81 D C 0.374 176.837 176.300 0.271 0.000 0.966 81 D CA 0.145 54.401 54.000 0.427 0.000 0.868 81 D CB 0.173 41.185 40.800 0.353 0.000 0.943 81 D HN 0.285 nan 8.370 nan 0.000 0.514 82 A N 0.645 123.584 122.820 0.198 0.000 2.797 82 A HA 0.161 4.481 4.320 -0.000 0.000 0.296 82 A C -0.696 176.977 177.584 0.149 0.000 1.580 82 A CA -0.496 51.629 52.037 0.146 0.000 1.277 82 A CB -1.438 17.621 19.000 0.098 0.000 1.101 82 A HN 0.299 nan 8.150 nan 0.000 0.562 83 Y N 3.386 123.739 120.300 0.088 0.000 2.569 83 Y HA 0.249 4.799 4.550 -0.000 0.000 0.332 83 Y C 0.290 176.231 175.900 0.069 0.000 1.120 83 Y CA 0.958 59.111 58.100 0.089 0.000 1.416 83 Y CB 0.242 38.751 38.460 0.081 0.000 1.210 83 Y HN 0.716 nan 8.280 nan 0.000 0.528 84 N N 5.738 124.186 118.700 -0.420 0.000 2.452 84 N HA 0.096 4.836 4.740 -0.000 0.000 0.277 84 N C -0.240 175.096 175.510 -0.291 0.000 1.078 84 N CA -0.525 52.408 53.050 -0.193 0.000 0.947 84 N CB 1.076 39.529 38.487 -0.058 0.000 1.655 84 N HN 0.797 nan 8.380 nan 0.000 0.490 85 L N 1.829 122.971 121.223 -0.135 0.000 2.353 85 L HA -0.060 4.279 4.340 -0.000 0.000 0.220 85 L C 1.517 178.359 176.870 -0.047 0.000 1.133 85 L CA 1.150 55.950 54.840 -0.066 0.000 0.798 85 L CB 0.011 42.096 42.059 0.045 0.000 0.922 85 L HN 0.635 nan 8.230 nan 0.000 0.445 86 E N -0.445 119.731 120.200 -0.041 0.000 2.230 86 E HA -0.045 4.305 4.350 -0.000 0.000 0.192 86 E C 0.362 176.948 176.600 -0.023 0.000 0.987 86 E CA -0.209 56.181 56.400 -0.017 0.000 0.841 86 E CB 0.206 29.904 29.700 -0.003 0.000 0.783 86 E HN 0.434 nan 8.360 nan 0.000 0.481 87 N N 0.420 119.087 118.700 -0.054 0.000 2.395 87 N HA -0.048 4.692 4.740 -0.000 0.000 0.246 87 N C 0.384 175.890 175.510 -0.006 0.000 1.246 87 N CA 0.330 53.358 53.050 -0.037 0.000 0.879 87 N CB 0.871 39.309 38.487 -0.083 0.000 1.098 87 N HN 0.057 nan 8.380 nan 0.000 0.444 88 A N 1.116 123.963 122.820 0.046 0.000 2.067 88 A HA 0.080 4.400 4.320 -0.000 0.000 0.217 88 A C 0.168 177.849 177.584 0.162 0.000 1.156 88 A CA 0.753 52.843 52.037 0.088 0.000 0.683 88 A CB -0.175 18.877 19.000 0.087 0.000 0.808 88 A HN 0.569 nan 8.150 nan 0.000 0.455 89 F N -0.225 119.704 119.950 -0.034 0.000 2.604 89 F HA 0.471 4.997 4.527 -0.000 0.000 0.316 89 F C -1.688 174.080 175.800 -0.054 0.000 1.136 89 F CA -1.194 56.778 58.000 -0.047 0.000 0.989 89 F CB 1.339 40.300 39.000 -0.065 0.000 1.258 89 F HN -0.069 nan 8.300 nan 0.000 0.451 90 N N 3.407 121.525 118.700 -0.970 0.000 2.321 90 N HA 0.220 4.959 4.740 -0.000 0.000 0.299 90 N C -0.064 174.803 175.510 -1.073 0.000 1.048 90 N CA -0.361 52.281 53.050 -0.681 0.000 0.836 90 N CB 2.219 40.452 38.487 -0.424 0.000 1.269 90 N HN 0.593 nan 8.380 nan 0.000 0.486 91 S N 0.787 116.253 115.700 -0.389 0.000 2.481 91 S HA 0.055 4.525 4.470 -0.000 0.000 0.231 91 S C 0.210 174.909 174.600 0.164 0.000 0.996 91 S CA 0.533 58.630 58.200 -0.171 0.000 0.942 91 S CB -0.067 62.979 63.200 -0.257 0.000 0.768 91 S HN 0.504 nan 8.310 nan 0.000 0.520 92 F N 0.751 120.861 119.950 0.267 0.000 2.480 92 F HA 0.678 5.204 4.527 -0.000 0.000 0.329 92 F C 0.284 176.222 175.800 0.229 0.000 1.091 92 F CA -0.429 57.810 58.000 0.399 0.000 0.972 92 F CB 1.369 40.648 39.000 0.465 0.000 1.150 92 F HN -0.002 nan 8.300 nan 0.000 0.467 93 G N 4.326 112.702 108.800 -0.706 0.000 2.684 93 G HA2 0.675 4.635 3.960 -0.000 0.000 0.290 93 G HA3 0.675 4.635 3.960 -0.000 0.000 0.290 93 G C -1.947 172.465 174.900 -0.813 0.000 1.425 93 G CA -1.098 43.670 45.100 -0.555 0.000 0.822 93 G HN 0.691 nan 8.290 nan 0.000 0.482 94 R N -0.757 119.441 120.500 -0.503 0.000 2.725 94 R HA 0.809 5.148 4.340 -0.000 0.000 0.277 94 R C -1.118 174.726 176.300 -0.760 0.000 0.987 94 R CA -0.694 55.115 56.100 -0.484 0.000 0.901 94 R CB 2.641 32.915 30.300 -0.044 0.000 1.207 94 R HN 0.626 nan 8.270 nan 0.000 0.463 95 T N -0.088 114.010 114.554 -0.760 0.000 2.769 95 T HA 0.810 5.160 4.350 -0.000 0.000 0.306 95 T C -1.864 172.665 174.700 -0.285 0.000 1.400 95 T CA -0.381 61.232 62.100 -0.811 0.000 1.007 95 T CB 1.830 70.350 68.868 -0.579 0.000 1.392 95 T HN 0.703 nan 8.240 nan 0.000 0.500 96 A N 1.093 123.952 122.820 0.064 0.000 2.587 96 A HA 0.810 5.130 4.320 -0.000 0.000 0.293 96 A C -0.181 177.574 177.584 0.284 0.000 1.087 96 A CA -0.470 51.756 52.037 0.315 0.000 0.692 96 A CB 1.245 20.631 19.000 0.643 0.000 1.291 96 A HN 1.090 nan 8.150 nan 0.000 0.407 97 T N -0.287 114.433 114.554 0.276 0.000 2.889 97 T HA 0.559 4.909 4.350 -0.000 0.000 0.291 97 T C 0.489 175.200 174.700 0.018 0.000 0.995 97 T CA 0.280 62.503 62.100 0.206 0.000 1.092 97 T CB 0.627 69.636 68.868 0.234 0.000 0.954 97 T HN 1.431 nan 8.240 nan 0.000 0.506 98 T N 0.971 115.514 114.554 -0.017 0.000 2.916 98 T HA 0.196 4.546 4.350 -0.000 0.000 0.303 98 T C 0.624 175.300 174.700 -0.040 0.000 1.025 98 T CA -0.674 61.344 62.100 -0.136 0.000 1.142 98 T CB -0.072 68.767 68.868 -0.049 0.000 0.947 98 T HN 0.433 nan 8.240 nan 0.000 0.544 99 F N 1.245 121.209 119.950 0.023 0.000 2.546 99 F HA 0.048 4.575 4.527 -0.000 0.000 0.298 99 F C 1.866 177.680 175.800 0.023 0.000 1.120 99 F CA -0.059 57.954 58.000 0.021 0.000 1.456 99 F CB -0.748 38.258 39.000 0.011 0.000 1.088 99 F HN 0.696 nan 8.300 nan 0.000 0.572 100 D N 0.420 120.906 120.400 0.144 0.000 2.384 100 D HA 0.075 4.715 4.640 -0.000 0.000 0.268 100 D C 2.219 178.557 176.300 0.065 0.000 1.288 100 D CA 0.599 54.655 54.000 0.093 0.000 1.013 100 D CB -0.880 39.959 40.800 0.065 0.000 0.919 100 D HN 0.059 nan 8.370 nan 0.000 0.270 101 A N 0.096 122.939 122.820 0.038 0.000 1.986 101 A HA 0.098 4.418 4.320 -0.000 0.000 0.220 101 A C 1.959 179.550 177.584 0.012 0.000 1.171 101 A CA 2.838 54.888 52.037 0.022 0.000 0.640 101 A CB -1.388 17.615 19.000 0.005 0.000 0.811 101 A HN 1.096 nan 8.150 nan 0.000 0.451 102 G N -1.073 107.740 108.800 0.023 0.000 2.212 102 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.255 102 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.255 102 G C -0.179 174.717 174.900 -0.006 0.000 1.062 102 G CA 0.521 45.637 45.100 0.027 0.000 0.815 102 G HN 0.808 nan 8.290 nan 0.000 0.497 103 E N -0.014 120.175 120.200 -0.019 0.000 2.199 103 E HA 0.602 4.952 4.350 -0.000 0.000 0.269 103 E C 0.647 177.238 176.600 -0.016 0.000 0.899 103 E CA -1.396 54.944 56.400 -0.101 0.000 0.772 103 E CB 1.149 30.765 29.700 -0.139 0.000 1.155 103 E HN 0.431 nan 8.360 nan 0.000 0.408 104 W N 2.623 123.916 121.300 -0.012 0.000 2.578 104 W HA 0.660 5.319 4.660 -0.000 0.000 0.353 104 W C -0.956 175.534 176.519 -0.050 0.000 1.088 104 W CA -0.884 56.443 57.345 -0.031 0.000 1.235 104 W CB 0.938 30.373 29.460 -0.042 0.000 1.362 104 W HN 0.529 nan 8.180 nan 0.000 0.592 105 T N -0.019 114.721 114.554 0.310 0.000 2.916 105 T HA 0.730 5.080 4.350 -0.000 0.000 0.305 105 T C -1.503 173.262 174.700 0.108 0.000 1.119 105 T CA -0.848 61.333 62.100 0.135 0.000 1.008 105 T CB 2.106 70.958 68.868 -0.027 0.000 1.129 105 T HN 0.555 nan 8.240 nan 0.000 0.480 106 L N 2.398 123.627 121.223 0.010 0.000 2.431 106 L HA 0.512 4.852 4.340 -0.000 0.000 0.266 106 L C -0.636 176.089 176.870 -0.242 0.000 0.978 106 L CA -0.974 53.830 54.840 -0.061 0.000 0.822 106 L CB 2.246 44.321 42.059 0.027 0.000 1.310 106 L HN 0.779 nan 8.230 nan 0.000 0.409 107 H N 1.790 120.879 119.070 0.032 0.000 2.595 107 H HA 0.427 4.983 4.556 -0.000 0.000 0.313 107 H C -0.415 174.945 175.328 0.054 0.000 1.023 107 H CA -0.124 55.963 56.048 0.064 0.000 1.218 107 H CB 2.143 31.947 29.762 0.070 0.000 1.403 107 H HN 0.547 nan 8.280 nan 0.000 0.477 108 T N 1.714 116.340 114.554 0.120 0.000 2.587 108 T HA 0.492 4.842 4.350 -0.000 0.000 0.282 108 T C -1.098 173.584 174.700 -0.030 0.000 1.018 108 T CA -0.337 61.819 62.100 0.093 0.000 1.120 108 T CB 1.115 70.049 68.868 0.110 0.000 1.538 108 T HN 0.368 nan 8.240 nan 0.000 0.480 109 V N 0.371 120.252 119.914 -0.055 0.000 2.962 109 V HA 0.755 4.874 4.120 -0.000 0.000 0.313 109 V C -0.571 175.416 176.094 -0.177 0.000 1.099 109 V CA -1.066 61.107 62.300 -0.212 0.000 0.971 109 V CB 1.645 33.229 31.823 -0.398 0.000 1.028 109 V HN 0.989 nan 8.190 nan 0.000 0.430 110 K N 4.816 125.074 120.400 -0.237 0.000 2.416 110 K HA 0.378 4.698 4.320 -0.000 0.000 0.283 110 K C -2.240 174.142 176.600 -0.364 0.000 1.037 110 K CA -1.403 54.652 56.287 -0.387 0.000 0.995 110 K CB 0.744 32.935 32.500 -0.515 0.000 0.938 110 K HN 0.719 nan 8.250 nan 0.000 0.475 111 P HA 0.037 nan 4.420 nan 0.000 0.272 111 P C -0.148 176.957 177.300 -0.325 0.000 1.223 111 P CA -0.290 62.602 63.100 -0.346 0.000 0.784 111 P CB 0.894 32.399 31.700 -0.326 0.000 0.923 112 G N 1.040 109.642 108.800 -0.330 0.000 2.580 112 G HA2 0.377 4.337 3.960 -0.000 0.000 0.278 112 G HA3 0.377 4.337 3.960 -0.000 0.000 0.278 112 G C -0.443 174.326 174.900 -0.219 0.000 1.212 112 G CA -0.602 44.348 45.100 -0.251 0.000 0.939 112 G HN 0.363 nan 8.290 nan 0.000 0.513 113 V N -0.025 119.804 119.914 -0.142 0.000 2.686 113 V HA 0.401 4.521 4.120 -0.000 0.000 0.295 113 V C 0.609 176.659 176.094 -0.073 0.000 1.055 113 V CA -0.177 62.076 62.300 -0.077 0.000 1.050 113 V CB 0.991 32.793 31.823 -0.036 0.000 0.984 113 V HN 0.735 nan 8.190 nan 0.000 0.482 114 V N 2.023 121.927 119.914 -0.017 0.000 2.962 114 V HA 0.721 4.841 4.120 -0.000 0.000 0.313 114 V C -0.529 175.602 176.094 0.061 0.000 1.099 114 V CA -1.113 61.199 62.300 0.020 0.000 0.971 114 V CB 2.253 34.114 31.823 0.063 0.000 1.028 114 V HN 0.697 nan 8.190 nan 0.000 0.430 115 N N 2.973 121.703 118.700 0.050 0.000 2.508 115 N HA 0.412 5.152 4.740 -0.000 0.000 0.285 115 N C -0.183 175.353 175.510 0.045 0.000 1.144 115 N CA -0.397 52.677 53.050 0.041 0.000 0.978 115 N CB 1.137 39.640 38.487 0.026 0.000 1.180 115 N HN 1.044 nan 8.380 nan 0.000 0.484 116 N N -0.284 118.432 118.700 0.026 0.000 2.366 116 N HA 0.188 4.927 4.740 -0.000 0.000 0.277 116 N C 0.726 176.240 175.510 0.006 0.000 1.275 116 N CA -0.271 52.783 53.050 0.007 0.000 0.964 116 N CB -0.111 38.369 38.487 -0.011 0.000 1.167 116 N HN 0.415 nan 8.380 nan 0.000 0.568 117 A N -0.525 122.292 122.820 -0.005 0.000 1.933 117 A HA 0.037 4.357 4.320 -0.000 0.000 0.218 117 A C 1.984 179.569 177.584 0.001 0.000 1.175 117 A CA 2.052 54.088 52.037 -0.002 0.000 0.628 117 A CB -1.357 17.639 19.000 -0.008 0.000 0.814 117 A HN 0.888 nan 8.150 nan 0.000 0.444 118 A N -1.859 120.961 122.820 -0.001 0.000 2.252 118 A HA 0.408 4.727 4.320 -0.000 0.000 0.207 118 A C 1.779 179.365 177.584 0.004 0.000 1.194 118 A CA 1.183 53.221 52.037 0.001 0.000 0.809 118 A CB -1.028 17.971 19.000 -0.001 0.000 0.814 118 A HN 1.883 nan 8.150 nan 0.000 0.482 119 G N -1.746 107.058 108.800 0.006 0.000 2.176 119 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.253 119 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.253 119 G C 0.189 175.094 174.900 0.008 0.000 0.979 119 G CA 0.127 45.232 45.100 0.008 0.000 0.641 119 G HN 0.867 nan 8.290 nan 0.000 0.530 120 V N 2.199 122.118 119.914 0.008 0.000 2.530 120 V HA 0.455 4.575 4.120 -0.000 0.000 0.282 120 V C -1.513 174.591 176.094 0.017 0.000 1.048 120 V CA -1.546 60.760 62.300 0.009 0.000 0.997 120 V CB 1.276 33.101 31.823 0.005 0.000 0.987 120 V HN 0.154 nan 8.190 nan 0.000 0.477 121 P HA 0.273 nan 4.420 nan 0.000 0.271 121 P C -0.516 176.814 177.300 0.050 0.000 1.216 121 P CA -0.088 63.031 63.100 0.032 0.000 0.771 121 P CB 0.514 32.228 31.700 0.023 0.000 0.864 122 M N 1.836 121.486 119.600 0.083 0.000 2.423 122 M HA 0.526 5.006 4.480 -0.000 0.000 0.335 122 M C 0.533 176.951 176.300 0.197 0.000 1.177 122 M CA -0.839 54.539 55.300 0.130 0.000 1.038 122 M CB 1.757 34.439 32.600 0.137 0.000 1.641 122 M HN 0.315 nan 8.290 nan 0.000 0.455 123 A N 3.171 126.158 122.820 0.278 0.000 2.386 123 A HA 0.462 4.782 4.320 -0.000 0.000 0.248 123 A C -2.437 175.367 177.584 0.367 0.000 1.082 123 A CA -1.224 50.995 52.037 0.304 0.000 0.789 123 A CB -0.723 18.476 19.000 0.333 0.000 1.025 123 A HN 0.455 nan 8.150 nan 0.000 0.490 124 P HA 0.065 nan 4.420 nan 0.000 0.261 124 P C -0.578 176.834 177.300 0.187 0.000 1.173 124 P CA 1.170 64.343 63.100 0.121 0.000 0.760 124 P CB 0.124 31.840 31.700 0.026 0.000 0.783 125 H N 1.796 120.805 119.070 -0.102 0.000 3.042 125 H HA 0.526 5.082 4.556 -0.000 0.000 0.346 125 H C -1.476 173.712 175.328 -0.233 0.000 1.294 125 H CA -1.011 54.794 56.048 -0.406 0.000 1.141 125 H CB 0.761 29.986 29.762 -0.895 0.000 1.872 125 H HN 0.163 nan 8.280 nan 0.000 0.541 126 I N 2.169 122.601 120.570 -0.230 0.000 2.433 126 I HA 0.171 4.341 4.170 -0.000 0.000 0.292 126 I C -0.296 175.823 176.117 0.004 0.000 1.001 126 I CA -0.804 60.418 61.300 -0.131 0.000 1.119 126 I CB 1.644 39.556 38.000 -0.148 0.000 1.289 126 I HN 0.415 nan 8.210 nan 0.000 0.438 127 N N 7.443 126.230 118.700 0.146 0.000 2.499 127 N HA 0.530 5.270 4.740 -0.000 0.000 0.281 127 N C -0.800 174.842 175.510 0.220 0.000 1.098 127 N CA -0.107 53.092 53.050 0.250 0.000 0.979 127 N CB 2.158 40.859 38.487 0.358 0.000 1.121 127 N HN 0.407 nan 8.380 nan 0.000 0.466 128 I N 0.846 121.565 120.570 0.248 0.000 2.582 128 I HA 0.186 4.356 4.170 -0.000 0.000 0.292 128 I C -0.406 175.864 176.117 0.254 0.000 1.066 128 I CA -0.524 60.886 61.300 0.184 0.000 1.053 128 I CB 1.964 40.045 38.000 0.135 0.000 1.241 128 I HN 0.249 nan 8.210 nan 0.000 0.421 129 S N 6.208 122.009 115.700 0.169 0.000 2.552 129 S HA 0.589 5.058 4.470 -0.000 0.000 0.314 129 S C -0.841 173.690 174.600 -0.115 0.000 1.099 129 S CA -0.458 57.779 58.200 0.062 0.000 1.070 129 S CB 1.662 64.967 63.200 0.176 0.000 0.998 129 S HN 0.401 nan 8.310 nan 0.000 0.474 130 L N 4.196 125.245 121.223 -0.291 0.000 2.313 130 L HA 0.771 5.111 4.340 -0.000 0.000 0.283 130 L C -1.827 174.827 176.870 -0.360 0.000 1.013 130 L CA -0.215 54.505 54.840 -0.199 0.000 0.816 130 L CB 0.323 42.320 42.059 -0.103 0.000 1.236 130 L HN 0.520 nan 8.230 nan 0.000 0.419 131 F N 4.410 124.418 119.950 0.097 0.000 2.551 131 F HA 0.930 5.456 4.527 -0.001 0.000 0.316 131 F C 0.257 176.127 175.800 0.117 0.000 1.089 131 F CA -0.124 57.956 58.000 0.133 0.000 0.915 131 F CB 2.052 41.200 39.000 0.246 0.000 1.186 131 F HN 0.757 nan 8.300 nan 0.000 0.456 132 A N 1.912 124.866 122.820 0.223 0.000 2.522 132 A HA 0.570 4.890 4.320 -0.000 0.000 0.291 132 A C -1.277 176.342 177.584 0.058 0.000 1.039 132 A CA -1.081 51.036 52.037 0.133 0.000 0.643 132 A CB 1.214 20.286 19.000 0.120 0.000 1.310 132 A HN 0.795 nan 8.150 nan 0.000 0.436 133 R N 0.261 120.775 120.500 0.022 0.000 2.484 133 R HA 0.400 4.739 4.340 -0.000 0.000 0.293 133 R C 1.076 177.372 176.300 -0.007 0.000 1.023 133 R CA 1.744 57.831 56.100 -0.022 0.000 1.037 133 R CB -0.059 30.206 30.300 -0.058 0.000 0.951 133 R HN 2.448 nan 8.270 nan 0.000 0.418 134 G N 3.933 112.724 108.800 -0.015 0.000 2.213 134 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.236 134 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.236 134 G C 0.104 174.989 174.900 -0.024 0.000 0.991 134 G CA 0.077 45.168 45.100 -0.015 0.000 0.629 134 G HN 0.579 nan 8.290 nan 0.000 0.517 135 I N 2.205 122.762 120.570 -0.021 0.000 2.330 135 I HA 0.278 4.447 4.170 -0.000 0.000 0.286 135 I C 1.083 177.184 176.117 -0.027 0.000 1.025 135 I CA -0.998 60.273 61.300 -0.047 0.000 1.197 135 I CB 1.183 39.144 38.000 -0.065 0.000 1.358 135 I HN -0.033 nan 8.210 nan 0.000 0.467 136 N N 5.539 124.212 118.700 -0.044 0.000 2.106 136 N HA 0.019 4.759 4.740 -0.000 0.000 0.188 136 N C 0.350 175.851 175.510 -0.014 0.000 1.029 136 N CA 1.366 54.400 53.050 -0.028 0.000 0.848 136 N CB 0.537 39.003 38.487 -0.034 0.000 1.007 136 N HN 0.511 nan 8.380 nan 0.000 0.423 137 I N 1.454 121.982 120.570 -0.069 0.000 2.582 137 I HA 0.096 4.266 4.170 -0.000 0.000 0.292 137 I C -0.253 175.718 176.117 -0.243 0.000 1.066 137 I CA -0.909 60.335 61.300 -0.093 0.000 1.053 137 I CB 1.599 39.511 38.000 -0.147 0.000 1.241 137 I HN 0.154 nan 8.210 nan 0.000 0.421 138 H N 6.510 125.385 119.070 -0.325 0.000 2.929 138 H HA 0.205 4.761 4.556 -0.001 0.000 0.358 138 H C -1.417 173.504 175.328 -0.679 0.000 1.111 138 H CA -0.186 55.471 56.048 -0.652 0.000 1.409 138 H CB 0.453 29.392 29.762 -1.371 0.000 1.373 138 H HN 0.477 nan 8.280 nan 0.000 0.610 139 L N 3.035 123.861 121.223 -0.662 0.000 2.307 139 L HA 0.231 4.571 4.340 -0.000 0.000 0.284 139 L C 0.193 176.830 176.870 -0.389 0.000 1.023 139 L CA -0.697 53.755 54.840 -0.646 0.000 0.810 139 L CB 1.105 42.619 42.059 -0.908 0.000 1.231 139 L HN 0.558 nan 8.230 nan 0.000 0.423 140 H N 1.491 120.546 119.070 -0.025 0.000 2.467 140 H HA 0.471 5.027 4.556 -0.001 0.000 0.326 140 H C -0.360 175.250 175.328 0.469 0.000 1.094 140 H CA -0.151 56.045 56.048 0.247 0.000 1.253 140 H CB 2.128 32.083 29.762 0.321 0.000 1.439 140 H HN 0.504 nan 8.280 nan 0.000 0.479 141 T N 2.313 117.231 114.554 0.607 0.000 2.812 141 T HA 0.548 4.898 4.350 -0.000 0.000 0.294 141 T C -0.660 174.350 174.700 0.517 0.000 1.159 141 T CA -0.764 61.657 62.100 0.536 0.000 1.008 141 T CB 1.888 71.003 68.868 0.413 0.000 1.289 141 T HN 0.588 nan 8.240 nan 0.000 0.514 142 R N 1.072 121.854 120.500 0.469 0.000 2.686 142 R HA 0.612 4.952 4.340 -0.000 0.000 0.286 142 R C -1.260 174.956 176.300 -0.141 0.000 0.969 142 R CA -0.819 55.389 56.100 0.180 0.000 0.898 142 R CB 2.045 32.423 30.300 0.130 0.000 1.183 142 R HN 0.481 nan 8.270 nan 0.000 0.456 143 L N 3.427 124.348 121.223 -0.504 0.000 2.280 143 L HA 0.484 4.824 4.340 -0.000 0.000 0.287 143 L C -1.434 174.949 176.870 -0.812 0.000 1.023 143 L CA -0.532 53.730 54.840 -0.962 0.000 0.819 143 L CB 0.477 41.835 42.059 -1.168 0.000 1.212 143 L HN 0.580 nan 8.230 nan 0.000 0.420 144 Y N 3.641 123.601 120.300 -0.567 0.000 2.568 144 Y HA 0.536 5.086 4.550 -0.001 0.000 0.327 144 Y C -0.527 174.975 175.900 -0.662 0.000 1.163 144 Y CA -0.389 57.456 58.100 -0.426 0.000 1.219 144 Y CB 1.585 39.980 38.460 -0.109 0.000 1.308 144 Y HN 0.360 nan 8.280 nan 0.000 0.503 145 F N 0.757 120.714 119.950 0.012 0.000 2.436 145 F HA 0.220 4.747 4.527 -0.000 0.000 0.340 145 F C 0.986 176.825 175.800 0.066 0.000 1.113 145 F CA -1.315 56.619 58.000 -0.110 0.000 1.022 145 F CB 0.960 39.747 39.000 -0.355 0.000 1.128 145 F HN 0.550 nan 8.300 nan 0.000 0.466 146 D N 0.236 120.815 120.400 0.298 0.000 2.263 146 D HA -0.207 4.433 4.640 -0.000 0.000 0.208 146 D C 0.907 177.335 176.300 0.213 0.000 0.971 146 D CA 1.244 55.380 54.000 0.227 0.000 0.867 146 D CB -0.549 40.374 40.800 0.205 0.000 0.929 146 D HN 0.586 nan 8.370 nan 0.000 0.492 147 D N -0.213 120.354 120.400 0.279 0.000 2.328 147 D HA -0.057 4.583 4.640 -0.000 0.000 0.226 147 D C 0.417 176.800 176.300 0.139 0.000 1.066 147 D CA 0.082 54.197 54.000 0.192 0.000 0.861 147 D CB -0.209 40.712 40.800 0.201 0.000 0.912 147 D HN 0.118 nan 8.370 nan 0.000 0.521 148 E N 0.128 120.422 120.200 0.155 0.000 2.815 148 E HA 0.326 4.675 4.350 -0.000 0.000 0.211 148 E C 1.241 177.898 176.600 0.094 0.000 1.004 148 E CA -0.249 56.221 56.400 0.117 0.000 1.173 148 E CB 0.836 30.633 29.700 0.161 0.000 1.163 148 E HN 0.286 nan 8.360 nan 0.000 0.449 149 A N 0.864 123.731 122.820 0.078 0.000 1.903 149 A HA -0.324 3.996 4.320 -0.000 0.000 0.219 149 A C 2.113 179.715 177.584 0.031 0.000 1.191 149 A CA 1.740 53.806 52.037 0.049 0.000 0.638 149 A CB -0.300 18.726 19.000 0.043 0.000 0.823 149 A HN 0.276 nan 8.150 nan 0.000 0.451 150 Q N -0.926 118.892 119.800 0.030 0.000 2.061 150 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 150 Q C 2.453 178.464 176.000 0.019 0.000 0.984 150 Q CA 1.753 57.568 55.803 0.020 0.000 0.846 150 Q CB -0.411 28.336 28.738 0.016 0.000 0.902 150 Q HN 0.715 nan 8.270 nan 0.000 0.421 151 A N 1.131 123.970 122.820 0.032 0.000 1.898 151 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 151 A C 1.728 179.331 177.584 0.032 0.000 1.181 151 A CA 1.462 53.524 52.037 0.041 0.000 0.620 151 A CB -0.482 18.558 19.000 0.065 0.000 0.819 151 A HN 0.296 nan 8.150 nan 0.000 0.442 152 N N 0.917 119.632 118.700 0.025 0.000 2.104 152 N HA -0.141 4.599 4.740 -0.000 0.000 0.190 152 N C 1.757 177.217 175.510 -0.083 0.000 1.024 152 N CA 1.660 54.678 53.050 -0.054 0.000 0.853 152 N CB -0.633 37.814 38.487 -0.066 0.000 1.008 152 N HN 0.476 nan 8.380 nan 0.000 0.424 153 A N 0.720 123.516 122.820 -0.039 0.000 2.019 153 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 153 A C 1.927 179.490 177.584 -0.034 0.000 1.164 153 A CA 1.269 53.284 52.037 -0.037 0.000 0.644 153 A CB -0.183 18.806 19.000 -0.018 0.000 0.805 153 A HN 0.230 nan 8.150 nan 0.000 0.449 154 K N -1.433 118.954 120.400 -0.023 0.000 2.374 154 K HA 0.100 4.420 4.320 -0.000 0.000 0.196 154 K C 0.163 176.754 176.600 -0.015 0.000 1.023 154 K CA -0.250 56.029 56.287 -0.014 0.000 1.103 154 K CB -0.072 32.427 32.500 -0.001 0.000 0.848 154 K HN 0.420 nan 8.250 nan 0.000 0.528 155 C N 3.849 123.130 119.300 -0.030 0.000 2.592 155 C HA 0.051 4.511 4.460 -0.000 0.000 0.408 155 C C -0.837 174.133 174.990 -0.033 0.000 1.436 155 C CA -1.665 57.338 59.018 -0.024 0.000 1.595 155 C CB 0.361 28.068 27.740 -0.055 0.000 2.487 155 C HN 0.340 nan 8.230 nan 0.000 0.610 156 P HA -0.087 nan 4.420 nan 0.000 0.222 156 P C 1.451 178.730 177.300 -0.035 0.000 1.147 156 P CA 1.337 64.424 63.100 -0.022 0.000 0.790 156 P CB 0.095 31.785 31.700 -0.017 0.000 0.780 157 V N -0.169 119.717 119.914 -0.046 0.000 2.300 157 V HA -0.129 3.991 4.120 -0.000 0.000 0.241 157 V C 2.573 178.655 176.094 -0.020 0.000 1.034 157 V CA 1.025 63.283 62.300 -0.071 0.000 1.021 157 V CB -1.231 30.502 31.823 -0.149 0.000 0.662 157 V HN -0.021 nan 8.190 nan 0.000 0.458 158 L N 0.947 122.132 121.223 -0.063 0.000 2.081 158 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 158 L C 2.124 178.969 176.870 -0.042 0.000 1.080 158 L CA 1.804 56.580 54.840 -0.107 0.000 0.754 158 L CB -1.189 40.647 42.059 -0.371 0.000 0.893 158 L HN 0.370 nan 8.230 nan 0.000 0.433 159 N N -0.781 117.894 118.700 -0.041 0.000 2.520 159 N HA -0.087 4.652 4.740 -0.000 0.000 0.185 159 N C 1.703 177.216 175.510 0.005 0.000 1.068 159 N CA 0.688 53.726 53.050 -0.020 0.000 0.911 159 N CB 0.036 38.509 38.487 -0.023 0.000 0.961 159 N HN 0.402 nan 8.380 nan 0.000 0.446 160 L N 0.567 121.805 121.223 0.025 0.000 2.418 160 L HA 0.137 4.477 4.340 -0.000 0.000 0.218 160 L C 0.515 177.426 176.870 0.069 0.000 1.125 160 L CA 0.191 55.058 54.840 0.046 0.000 0.835 160 L CB 0.027 42.117 42.059 0.051 0.000 0.953 160 L HN -0.012 nan 8.230 nan 0.000 0.454 161 I N 0.291 120.906 120.570 0.076 0.000 2.421 161 I HA -0.051 4.119 4.170 -0.000 0.000 0.291 161 I C 1.486 177.619 176.117 0.027 0.000 1.089 161 I CA 0.118 61.457 61.300 0.064 0.000 1.354 161 I CB 0.779 38.815 38.000 0.060 0.000 1.413 161 I HN 0.154 nan 8.210 nan 0.000 0.513 162 E N 4.094 124.309 120.200 0.025 0.000 2.065 162 E HA -0.217 4.133 4.350 -0.000 0.000 0.201 162 E C 0.379 176.981 176.600 0.004 0.000 1.016 162 E CA 1.330 57.738 56.400 0.014 0.000 0.818 162 E CB 0.203 29.911 29.700 0.014 0.000 0.749 162 E HN 0.547 nan 8.360 nan 0.000 0.453 163 Q N -0.204 119.596 119.800 -0.002 0.000 2.360 163 Q HA 0.131 4.471 4.340 -0.000 0.000 0.254 163 Q C -1.965 174.026 176.000 -0.014 0.000 0.975 163 Q CA -1.778 54.020 55.803 -0.009 0.000 0.912 163 Q CB 1.264 29.994 28.738 -0.013 0.000 1.212 163 Q HN 0.043 nan 8.270 nan 0.000 0.452 164 P HA -0.252 nan 4.420 nan 0.000 0.218 164 P C 0.734 178.021 177.300 -0.021 0.000 1.154 164 P CA 1.628 64.717 63.100 -0.018 0.000 0.872 164 P CB 0.493 32.184 31.700 -0.015 0.000 0.790 165 Q N -1.056 118.731 119.800 -0.021 0.000 2.170 165 Q HA -0.102 4.238 4.340 -0.000 0.000 0.203 165 Q C 2.075 178.056 176.000 -0.031 0.000 0.976 165 Q CA 1.319 57.108 55.803 -0.023 0.000 0.858 165 Q CB -0.710 28.014 28.738 -0.023 0.000 0.907 165 Q HN 0.329 nan 8.270 nan 0.000 0.433 166 R N 0.337 120.817 120.500 -0.035 0.000 2.115 166 R HA 0.063 4.403 4.340 -0.000 0.000 0.226 166 R C 2.129 178.400 176.300 -0.048 0.000 1.100 166 R CA 0.809 56.878 56.100 -0.051 0.000 0.980 166 R CB -0.121 30.145 30.300 -0.057 0.000 0.875 166 R HN 0.261 nan 8.270 nan 0.000 0.445 167 R N 1.059 121.540 120.500 -0.033 0.000 2.120 167 R HA -0.130 4.209 4.340 -0.000 0.000 0.234 167 R C 1.856 178.144 176.300 -0.020 0.000 1.123 167 R CA 1.276 57.357 56.100 -0.032 0.000 0.975 167 R CB -0.188 30.083 30.300 -0.049 0.000 0.866 167 R HN 0.395 nan 8.270 nan 0.000 0.446 168 E N 0.224 120.415 120.200 -0.015 0.000 2.204 168 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 168 E C 1.946 178.564 176.600 0.029 0.000 0.990 168 E CA 1.618 58.021 56.400 0.006 0.000 0.821 168 E CB -0.141 29.558 29.700 -0.001 0.000 0.750 168 E HN 0.477 nan 8.360 nan 0.000 0.477 169 T N -0.555 114.001 114.554 0.004 0.000 2.929 169 T HA -0.082 4.268 4.350 -0.000 0.000 0.271 169 T C 1.715 176.488 174.700 0.121 0.000 1.085 169 T CA 0.654 62.753 62.100 -0.003 0.000 1.125 169 T CB -0.171 68.640 68.868 -0.095 0.000 0.874 169 T HN 0.105 nan 8.240 nan 0.000 0.494 170 L N 0.124 121.449 121.223 0.169 0.000 2.612 170 L HA 0.428 4.768 4.340 -0.000 0.000 0.230 170 L C 0.158 177.214 176.870 0.311 0.000 1.140 170 L CA -0.095 54.952 54.840 0.345 0.000 0.896 170 L CB -0.228 42.011 42.059 0.301 0.000 1.065 170 L HN 0.278 nan 8.230 nan 0.000 0.447 171 I N 0.695 121.403 120.570 0.231 0.000 2.312 171 I HA 0.285 4.455 4.170 -0.000 0.000 0.290 171 I C 0.642 176.884 176.117 0.209 0.000 1.008 171 I CA -0.191 61.207 61.300 0.164 0.000 1.226 171 I CB 1.400 39.463 38.000 0.105 0.000 1.371 171 I HN -0.060 nan 8.210 nan 0.000 0.468 172 A N 5.206 128.099 122.820 0.121 0.000 2.401 172 A HA 0.664 4.983 4.320 -0.000 0.000 0.259 172 A C 0.326 178.083 177.584 0.289 0.000 1.103 172 A CA -0.528 51.631 52.037 0.204 0.000 0.789 172 A CB 0.252 19.255 19.000 0.005 0.000 1.035 172 A HN 0.707 nan 8.150 nan 0.000 0.491 173 K N 2.591 123.161 120.400 0.283 0.000 2.248 173 K HA 0.440 4.759 4.320 -0.000 0.000 0.281 173 K C 0.179 176.912 176.600 0.222 0.000 1.054 173 K CA -0.528 55.898 56.287 0.232 0.000 0.903 173 K CB 0.404 32.982 32.500 0.130 0.000 1.077 173 K HN 0.905 nan 8.250 nan 0.000 0.474 174 R N 1.338 121.936 120.500 0.163 0.000 2.491 174 R HA 0.433 4.773 4.340 -0.000 0.000 0.283 174 R C 0.114 176.317 176.300 -0.161 0.000 1.072 174 R CA 0.551 56.503 56.100 -0.248 0.000 1.048 174 R CB -0.178 29.968 30.300 -0.256 0.000 0.983 174 R HN 1.017 nan 8.270 nan 0.000 0.450 175 C N 0.521 119.684 119.300 -0.228 0.000 3.258 175 C HA 0.688 5.148 4.460 -0.000 0.000 0.376 175 C C -1.040 173.868 174.990 -0.137 0.000 1.869 175 C CA -0.972 57.970 59.018 -0.126 0.000 1.189 175 C CB 1.406 29.105 27.740 -0.069 0.000 2.230 175 C HN 0.891 nan 8.230 nan 0.000 0.432 176 E N -0.484 119.667 120.200 -0.082 0.000 2.314 176 E HA 0.737 5.087 4.350 -0.000 0.000 0.272 176 E C -1.879 174.696 176.600 -0.041 0.000 0.884 176 E CA -0.494 55.868 56.400 -0.063 0.000 0.753 176 E CB 2.382 32.051 29.700 -0.052 0.000 1.213 176 E HN 0.675 nan 8.360 nan 0.000 0.432 177 V N 4.312 124.209 119.914 -0.029 0.000 2.488 177 V HA 0.227 4.346 4.120 -0.000 0.000 0.293 177 V C -0.733 175.361 176.094 0.000 0.000 1.027 177 V CA -0.716 61.576 62.300 -0.014 0.000 0.862 177 V CB 1.659 33.472 31.823 -0.016 0.000 1.008 177 V HN 0.953 nan 8.190 nan 0.000 0.428 178 D N 4.145 124.546 120.400 0.001 0.000 2.708 178 D HA -0.197 4.443 4.640 -0.000 0.000 0.236 178 D C 1.290 177.593 176.300 0.005 0.000 1.146 178 D CA 1.448 55.452 54.000 0.007 0.000 0.662 178 D CB -0.741 40.070 40.800 0.017 0.000 1.059 178 D HN 1.474 nan 8.370 nan 0.000 0.428 179 G N 0.265 109.063 108.800 -0.003 0.000 2.168 179 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.257 179 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.257 179 G C 0.234 175.131 174.900 -0.005 0.000 0.997 179 G CA 0.996 46.092 45.100 -0.006 0.000 0.708 179 G HN 0.587 nan 8.290 nan 0.000 0.520 180 K N 0.446 120.845 120.400 -0.002 0.000 2.259 180 K HA 0.551 4.871 4.320 -0.000 0.000 0.252 180 K C 0.186 176.776 176.600 -0.018 0.000 0.936 180 K CA -0.450 55.840 56.287 0.006 0.000 0.810 180 K CB 0.964 33.485 32.500 0.034 0.000 1.143 180 K HN 0.025 nan 8.250 nan 0.000 0.427 181 T N 1.945 116.486 114.554 -0.022 0.000 2.888 181 T HA 0.342 4.692 4.350 -0.000 0.000 0.301 181 T C -0.340 174.319 174.700 -0.069 0.000 1.001 181 T CA -0.173 61.878 62.100 -0.082 0.000 1.147 181 T CB 0.924 69.746 68.868 -0.077 0.000 0.931 181 T HN 0.632 nan 8.240 nan 0.000 0.541 182 A N 2.918 125.641 122.820 -0.161 0.000 2.527 182 A HA 0.827 5.147 4.320 -0.000 0.000 0.293 182 A C -1.902 175.543 177.584 -0.233 0.000 1.117 182 A CA -0.888 51.097 52.037 -0.087 0.000 0.723 182 A CB 1.395 20.366 19.000 -0.049 0.000 1.313 182 A HN 0.745 nan 8.150 nan 0.000 0.411 183 Y N -0.515 119.827 120.300 0.070 0.000 2.470 183 Y HA 0.650 5.200 4.550 -0.000 0.000 0.341 183 Y C 0.053 175.984 175.900 0.052 0.000 1.021 183 Y CA -0.487 57.674 58.100 0.100 0.000 1.025 183 Y CB 2.171 40.739 38.460 0.180 0.000 1.266 183 Y HN 0.799 nan 8.280 nan 0.000 0.448 184 R N 3.050 123.677 120.500 0.212 0.000 2.387 184 R HA 0.599 4.939 4.340 -0.000 0.000 0.314 184 R C -2.118 174.325 176.300 0.238 0.000 0.958 184 R CA -0.520 55.649 56.100 0.114 0.000 0.846 184 R CB 0.686 31.008 30.300 0.037 0.000 1.147 184 R HN 0.636 nan 8.270 nan 0.000 0.447 185 F N 4.626 124.591 119.950 0.025 0.000 2.610 185 F HA 0.368 4.895 4.527 -0.001 0.000 0.355 185 F C -1.271 174.625 175.800 0.160 0.000 1.140 185 F CA -0.968 57.104 58.000 0.121 0.000 1.037 185 F CB 1.044 40.156 39.000 0.188 0.000 1.287 185 F HN 0.524 nan 8.300 nan 0.000 0.457 186 D N 5.997 126.307 120.400 -0.150 0.000 2.210 186 D HA 0.427 5.067 4.640 -0.000 0.000 0.249 186 D C -0.148 175.967 176.300 -0.309 0.000 1.062 186 D CA 0.207 54.147 54.000 -0.100 0.000 0.891 186 D CB 2.107 42.940 40.800 0.056 0.000 1.186 186 D HN 0.409 nan 8.370 nan 0.000 0.432 187 I N 1.997 122.505 120.570 -0.104 0.000 2.377 187 I HA 0.327 4.497 4.170 -0.000 0.000 0.293 187 I C 0.357 176.535 176.117 0.103 0.000 0.987 187 I CA -0.690 60.554 61.300 -0.093 0.000 1.185 187 I CB 1.237 39.259 38.000 0.038 0.000 1.341 187 I HN -0.044 nan 8.210 nan 0.000 0.455 188 R N 6.422 126.960 120.500 0.063 0.000 2.310 188 R HA 0.429 4.768 4.340 -0.000 0.000 0.316 188 R C 0.516 176.915 176.300 0.166 0.000 1.004 188 R CA -0.480 55.690 56.100 0.117 0.000 0.900 188 R CB 1.379 31.689 30.300 0.016 0.000 1.152 188 R HN 0.671 nan 8.270 nan 0.000 0.513 189 I N 0.650 121.356 120.570 0.227 0.000 2.315 189 I HA -0.211 3.958 4.170 -0.000 0.000 0.248 189 I C 1.073 177.327 176.117 0.229 0.000 1.117 189 I CA 1.451 62.923 61.300 0.287 0.000 1.404 189 I CB 0.078 38.154 38.000 0.128 0.000 1.071 189 I HN 0.491 nan 8.210 nan 0.000 0.419 190 Q N -0.441 119.435 119.800 0.127 0.000 2.418 190 Q HA 0.465 4.804 4.340 -0.000 0.000 0.282 190 Q C -0.201 175.819 176.000 0.034 0.000 1.044 190 Q CA 0.043 55.892 55.803 0.076 0.000 0.813 190 Q CB 2.199 30.971 28.738 0.057 0.000 1.428 190 Q HN 0.280 nan 8.270 nan 0.000 0.402 191 G N 2.034 110.842 108.800 0.014 0.000 2.512 191 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.240 191 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.240 191 G C -1.203 173.680 174.900 -0.028 0.000 1.246 191 G CA 0.050 45.144 45.100 -0.011 0.000 0.919 191 G HN 0.806 nan 8.290 nan 0.000 0.577 192 E N 1.079 121.253 120.200 -0.043 0.000 2.752 192 E HA 0.404 4.753 4.350 -0.000 0.000 0.241 192 E C 1.152 177.710 176.600 -0.070 0.000 1.016 192 E CA 1.067 57.432 56.400 -0.058 0.000 0.952 192 E CB -0.486 29.170 29.700 -0.072 0.000 0.921 192 E HN 2.528 nan 8.360 nan 0.000 0.515 193 G N 2.317 111.077 108.800 -0.066 0.000 2.246 193 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.273 193 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.273 193 G C -0.016 174.830 174.900 -0.089 0.000 1.055 193 G CA 0.194 45.248 45.100 -0.077 0.000 0.851 193 G HN 0.748 nan 8.290 nan 0.000 0.500 194 E N 0.794 120.947 120.200 -0.079 0.000 2.417 194 E HA 0.276 4.626 4.350 -0.000 0.000 0.261 194 E C 0.737 177.213 176.600 -0.205 0.000 1.000 194 E CA 0.180 56.525 56.400 -0.091 0.000 0.919 194 E CB 0.263 29.938 29.700 -0.042 0.000 0.955 194 E HN 0.254 nan 8.360 nan 0.000 0.455 195 T N 3.277 117.635 114.554 -0.326 0.000 2.928 195 T HA 0.047 4.397 4.350 -0.000 0.000 0.305 195 T C 0.069 174.209 174.700 -0.932 0.000 1.035 195 T CA -0.601 61.161 62.100 -0.563 0.000 1.145 195 T CB 0.881 69.354 68.868 -0.659 0.000 0.963 195 T HN 0.267 nan 8.240 nan 0.000 0.545 196 V N 4.161 123.673 119.914 -0.670 0.000 2.655 196 V HA 0.237 4.357 4.120 -0.000 0.000 0.300 196 V C -0.307 175.196 176.094 -0.986 0.000 1.044 196 V CA 0.358 62.258 62.300 -0.668 0.000 1.095 196 V CB -0.289 31.230 31.823 -0.506 0.000 0.952 196 V HN 0.638 nan 8.190 nan 0.000 0.485 197 F N 4.232 123.943 119.950 -0.398 0.000 2.551 197 F HA 0.710 5.237 4.527 -0.000 0.000 0.316 197 F C -0.346 175.291 175.800 -0.272 0.000 1.089 197 F CA -0.973 56.843 58.000 -0.307 0.000 0.915 197 F CB 1.527 40.446 39.000 -0.135 0.000 1.186 197 F HN 0.230 nan 8.300 nan 0.000 0.456 198 F N 0.482 120.637 119.950 0.340 0.000 2.523 198 F HA 0.524 5.051 4.527 -0.001 0.000 0.329 198 F C -0.293 175.618 175.800 0.185 0.000 1.061 198 F CA -1.047 57.118 58.000 0.274 0.000 0.967 198 F CB 1.353 40.579 39.000 0.376 0.000 1.218 198 F HN 0.270 nan 8.300 nan 0.000 0.480 199 D N 0.948 121.566 120.400 0.363 0.000 2.649 199 D HA 0.598 5.238 4.640 -0.000 0.000 0.249 199 D C -1.204 175.202 176.300 0.177 0.000 1.112 199 D CA -0.168 53.897 54.000 0.109 0.000 0.850 199 D CB 1.244 42.088 40.800 0.073 0.000 1.399 199 D HN 0.289 nan 8.370 nan 0.000 0.503 200 F N 0.000 119.976 119.950 0.043 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 200 F CB 0.000 38.948 39.000 -0.086 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574