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 2wri_1_D DATA FIRST_RESID 2 DATA SEQUENCE GRYIGPVCRL CRREGVKLYL KGERCYSPKC AMERRPYPPG QHGQKRARRP DATA SEQUENCE SDYAVRLREK QKLRRIYGIS ERQFRNLFEE ASKKKGVTGS VFLGLLESRL DATA SEQUENCE DNVVYRLGFA VSRRQARQLV RHGHITVNGR RVDLPSYRVR PGDEIAVAEK DATA SEQUENCE SRNLELIRQN LEAMKGRKVG PWLSLDVEGM KGKFLRLPDR EDLALPVNEQ DATA SEQUENCE LVIEFYSR 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.940 174.900 0.066 0.000 0.946 2 G CA 0.000 45.130 45.100 0.049 0.000 0.502 3 R N 1.580 122.120 120.500 0.066 0.000 1.994 3 R HA -0.178 4.162 4.340 -0.000 0.000 0.152 3 R C 0.813 177.194 176.300 0.135 0.000 0.350 3 R CA 0.859 57.012 56.100 0.088 0.000 0.396 3 R CB -2.197 28.138 30.300 0.058 0.000 1.679 3 R HN 1.666 nan 8.270 nan 0.000 0.563 4 Y N 0.272 120.573 120.300 0.002 0.000 2.752 4 Y HA -0.475 4.075 4.550 -0.000 0.000 0.475 4 Y C 0.714 176.613 175.900 -0.002 0.000 1.092 4 Y CA 1.770 59.868 58.100 -0.004 0.000 2.893 4 Y CB -0.888 37.563 38.460 -0.015 0.000 1.111 4 Y HN 0.664 nan 8.280 nan 0.000 0.608 5 I N -0.801 119.394 120.570 -0.626 0.000 8.029 5 I HA 0.215 4.385 4.170 -0.000 0.000 0.261 5 I C 0.027 175.514 176.117 -1.051 0.000 1.850 5 I CA 0.947 61.882 61.300 -0.609 0.000 2.037 5 I CB -1.113 36.711 38.000 -0.293 0.000 3.756 5 I HN 1.694 nan 8.210 nan 0.000 0.169 6 G N 4.432 112.869 108.800 -0.604 0.000 2.479 6 G HA2 0.125 4.085 3.960 -0.000 0.000 0.686 6 G HA3 0.125 4.085 3.960 -0.000 0.000 0.686 6 G C -3.084 171.694 174.900 -0.204 0.000 1.295 6 G CA -0.822 44.031 45.100 -0.411 0.000 0.922 6 G HN 0.584 nan 8.290 nan 0.000 0.582 7 P HA 0.162 nan 4.420 nan 0.000 0.262 7 P C 1.113 178.511 177.300 0.164 0.000 1.151 7 P CA 1.062 64.195 63.100 0.055 0.000 0.757 7 P CB 0.616 32.352 31.700 0.060 0.000 0.754 8 V N 0.503 120.481 119.914 0.107 0.000 3.058 8 V HA 0.091 4.211 4.120 -0.000 0.000 0.233 8 V C 1.136 177.252 176.094 0.036 0.000 1.255 8 V CA 0.525 62.895 62.300 0.117 0.000 1.267 8 V CB -0.442 31.439 31.823 0.096 0.000 1.049 8 V HN 0.402 nan 8.190 nan 0.000 0.486 9 C N 2.456 121.765 119.300 0.016 0.000 3.684 9 C HA 0.453 4.912 4.460 -0.000 0.000 0.584 9 C C 1.778 176.755 174.990 -0.022 0.000 1.130 9 C CA 1.244 60.255 59.018 -0.012 0.000 1.194 9 C CB -2.266 25.468 27.740 -0.010 0.000 1.457 9 C HN 0.672 nan 8.230 nan 0.000 0.647 10 R N -0.531 119.958 120.500 -0.018 0.000 3.001 10 R HA 0.182 4.522 4.340 -0.000 0.000 0.160 10 R C 1.570 177.847 176.300 -0.038 0.000 0.830 10 R CA -0.066 56.021 56.100 -0.022 0.000 1.363 10 R CB -0.214 30.094 30.300 0.013 0.000 1.669 10 R HN 0.437 nan 8.270 nan 0.000 0.553 11 L N 0.482 121.681 121.223 -0.041 0.000 2.072 11 L HA -0.083 4.257 4.340 -0.000 0.000 0.205 11 L C 2.368 179.188 176.870 -0.084 0.000 1.079 11 L CA 0.896 55.688 54.840 -0.079 0.000 0.752 11 L CB -0.676 41.319 42.059 -0.107 0.000 0.906 11 L HN 0.319 nan 8.230 nan 0.000 0.436 12 C N 0.305 119.560 119.300 -0.076 0.000 2.369 12 C HA -0.231 4.229 4.460 -0.000 0.000 0.273 12 C C 2.886 177.821 174.990 -0.091 0.000 1.172 12 C CA 1.123 60.084 59.018 -0.094 0.000 1.791 12 C CB -0.789 26.905 27.740 -0.076 0.000 2.086 12 C HN 0.384 nan 8.230 nan 0.000 0.459 13 R N -0.727 119.726 120.500 -0.078 0.000 0.606 13 R HA 0.101 4.441 4.340 -0.000 0.000 0.045 13 R C 1.810 178.076 176.300 -0.057 0.000 0.455 13 R CA 0.405 56.462 56.100 -0.073 0.000 2.173 13 R CB -0.604 29.647 30.300 -0.082 0.000 0.492 13 R HN 0.283 nan 8.270 nan 0.000 0.806 14 R N 1.078 121.556 120.500 -0.036 0.000 2.716 14 R HA -0.359 3.981 4.340 -0.000 0.000 0.298 14 R C 1.597 177.872 176.300 -0.043 0.000 0.805 14 R CA 2.738 58.821 56.100 -0.030 0.000 0.207 14 R CB -1.691 28.581 30.300 -0.048 0.000 0.581 14 R HN 0.581 nan 8.270 nan 0.000 0.227 15 E N 0.013 120.171 120.200 -0.069 0.000 2.333 15 E HA 0.002 4.352 4.350 -0.000 0.000 0.200 15 E C 1.179 177.743 176.600 -0.060 0.000 1.010 15 E CA 1.728 58.081 56.400 -0.078 0.000 0.841 15 E CB -0.706 28.935 29.700 -0.099 0.000 0.757 15 E HN 0.752 nan 8.360 nan 0.000 0.508 16 G N -0.377 108.394 108.800 -0.049 0.000 2.269 16 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.277 16 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.277 16 G C 0.375 175.250 174.900 -0.042 0.000 1.008 16 G CA 0.622 45.702 45.100 -0.033 0.000 0.774 16 G HN 0.253 nan 8.290 nan 0.000 0.511 17 V N -0.102 119.774 119.914 -0.064 0.000 2.771 17 V HA 0.343 4.463 4.120 -0.000 0.000 0.355 17 V C 0.709 176.738 176.094 -0.108 0.000 1.289 17 V CA -0.085 62.175 62.300 -0.068 0.000 1.231 17 V CB 0.516 32.303 31.823 -0.061 0.000 1.396 17 V HN 0.687 nan 8.190 nan 0.000 0.628 18 K N 1.326 121.654 120.400 -0.121 0.000 5.839 18 K HA -0.207 4.113 4.320 -0.000 0.000 0.640 18 K C -1.390 175.008 176.600 -0.335 0.000 2.290 18 K CA 0.753 56.927 56.287 -0.189 0.000 1.667 18 K CB -0.013 32.390 32.500 -0.161 0.000 1.869 18 K HN 0.316 nan 8.250 nan 0.000 0.270 19 L N 4.567 125.573 121.223 -0.362 0.000 2.350 19 L HA 0.391 4.731 4.340 -0.000 0.000 0.260 19 L C -0.829 175.778 176.870 -0.438 0.000 1.015 19 L CA -0.334 54.232 54.840 -0.456 0.000 0.821 19 L CB 1.681 43.601 42.059 -0.231 0.000 1.370 19 L HN 0.510 nan 8.230 nan 0.000 0.416 20 Y N 2.281 122.574 120.300 -0.011 0.000 2.850 20 Y HA 0.329 4.879 4.550 -0.000 0.000 0.360 20 Y C 1.035 176.896 175.900 -0.064 0.000 1.174 20 Y CA -0.390 57.696 58.100 -0.024 0.000 1.373 20 Y CB -0.054 38.408 38.460 0.003 0.000 1.487 20 Y HN 0.423 nan 8.280 nan 0.000 0.553 21 L N -0.084 121.153 121.223 0.024 0.000 2.156 21 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 21 L C 1.822 178.703 176.870 0.018 0.000 1.095 21 L CA 1.276 56.113 54.840 -0.006 0.000 0.770 21 L CB -0.175 41.880 42.059 -0.007 0.000 0.914 21 L HN 0.431 nan 8.230 nan 0.000 0.439 22 K N -0.307 120.114 120.400 0.035 0.000 2.166 22 K HA 0.216 4.535 4.320 -0.000 0.000 0.201 22 K C 1.442 178.051 176.600 0.014 0.000 1.052 22 K CA 0.732 57.034 56.287 0.025 0.000 0.969 22 K CB 0.231 32.744 32.500 0.022 0.000 0.761 22 K HN 0.329 nan 8.250 nan 0.000 0.459 23 G N 1.825 110.625 108.800 0.000 0.000 3.597 23 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.256 23 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.256 23 G C 0.936 175.639 174.900 -0.329 0.000 1.792 23 G CA 0.288 45.317 45.100 -0.118 0.000 1.219 23 G HN 0.241 nan 8.290 nan 0.000 0.577 24 E N 1.211 121.289 120.200 -0.202 0.000 2.007 24 E HA -0.196 4.154 4.350 -0.000 0.000 0.203 24 E C 2.466 179.035 176.600 -0.052 0.000 1.020 24 E CA 2.094 58.401 56.400 -0.155 0.000 0.845 24 E CB -0.486 29.181 29.700 -0.055 0.000 0.779 24 E HN 0.530 nan 8.360 nan 0.000 0.466 25 R N 0.037 120.537 120.500 -0.000 0.000 2.112 25 R HA -0.191 4.149 4.340 -0.000 0.000 0.242 25 R C 2.649 179.009 176.300 0.099 0.000 1.137 25 R CA 2.148 58.276 56.100 0.048 0.000 0.944 25 R CB -0.902 29.417 30.300 0.032 0.000 0.857 25 R HN 0.352 nan 8.270 nan 0.000 0.435 26 C N 0.023 119.382 119.300 0.098 0.000 2.397 26 C HA -0.181 4.278 4.460 -0.000 0.000 0.282 26 C C 2.387 177.588 174.990 0.353 0.000 1.252 26 C CA 0.760 59.893 59.018 0.191 0.000 1.811 26 C CB -1.283 26.602 27.740 0.242 0.000 2.027 26 C HN 0.559 nan 8.230 nan 0.000 0.503 27 Y N -0.436 119.930 120.300 0.109 0.000 2.286 27 Y HA -0.061 4.489 4.550 -0.000 0.000 0.293 27 Y C 2.035 177.964 175.900 0.048 0.000 1.124 27 Y CA 0.054 58.196 58.100 0.069 0.000 1.178 27 Y CB -0.138 38.326 38.460 0.006 0.000 1.010 27 Y HN 0.233 nan 8.280 nan 0.000 0.536 28 S N 1.605 117.429 115.700 0.207 0.000 2.598 28 S HA 0.002 4.472 4.470 -0.000 0.000 0.256 28 S C -2.169 172.482 174.600 0.085 0.000 1.350 28 S CA -0.910 57.356 58.200 0.111 0.000 0.984 28 S CB -0.093 63.157 63.200 0.082 0.000 0.930 28 S HN 0.096 nan 8.310 nan 0.000 0.577 29 P HA 0.163 nan 4.420 nan 0.000 0.249 29 P C -0.633 176.688 177.300 0.035 0.000 1.737 29 P CA 0.083 63.207 63.100 0.039 0.000 1.128 29 P CB -0.840 30.876 31.700 0.026 0.000 1.942 30 K N -0.089 120.337 120.400 0.043 0.000 3.374 30 K HA 0.006 4.326 4.320 -0.000 0.000 0.104 30 K C 0.519 177.139 176.600 0.032 0.000 0.924 30 K CA -0.370 55.934 56.287 0.027 0.000 0.950 30 K CB -1.686 30.828 32.500 0.022 0.000 0.659 30 K HN 0.164 nan 8.250 nan 0.000 0.343 31 C N 1.272 120.603 119.300 0.052 0.000 2.434 31 C HA 0.219 4.679 4.460 -0.000 0.000 0.298 31 C C 1.785 176.778 174.990 0.004 0.000 1.495 31 C CA 1.497 60.548 59.018 0.054 0.000 1.756 31 C CB -1.824 25.963 27.740 0.077 0.000 1.647 31 C HN 0.880 nan 8.230 nan 0.000 0.579 32 A N -0.746 122.067 122.820 -0.013 0.000 1.293 32 A HA -0.375 3.945 4.320 -0.000 0.000 0.211 32 A C 1.476 179.014 177.584 -0.078 0.000 0.528 32 A CA 1.278 53.286 52.037 -0.048 0.000 1.104 32 A CB -2.213 16.755 19.000 -0.054 0.000 1.467 32 A HN 0.720 nan 8.150 nan 0.000 0.722 33 M N 0.152 119.707 119.600 -0.076 0.000 2.435 33 M HA -0.080 4.400 4.480 -0.000 0.000 0.262 33 M C 1.459 177.726 176.300 -0.055 0.000 1.065 33 M CA 2.659 57.906 55.300 -0.087 0.000 1.076 33 M CB -0.092 32.465 32.600 -0.071 0.000 1.403 33 M HN 0.649 nan 8.290 nan 0.000 0.454 34 E N 0.403 120.586 120.200 -0.029 0.000 2.152 34 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 34 E C 1.673 178.265 176.600 -0.013 0.000 0.983 34 E CA 1.391 57.788 56.400 -0.006 0.000 0.818 34 E CB 0.153 29.863 29.700 0.017 0.000 0.758 34 E HN 0.590 nan 8.360 nan 0.000 0.467 35 R N -0.827 119.652 120.500 -0.035 0.000 2.142 35 R HA 0.271 4.611 4.340 -0.000 0.000 0.204 35 R C 0.355 176.619 176.300 -0.061 0.000 1.059 35 R CA 0.399 56.479 56.100 -0.032 0.000 1.055 35 R CB 0.308 30.591 30.300 -0.030 0.000 0.976 35 R HN -0.119 nan 8.270 nan 0.000 0.483 36 R N 1.402 121.802 120.500 -0.168 0.000 2.651 36 R HA 0.261 4.600 4.340 -0.000 0.000 0.282 36 R C -2.627 173.375 176.300 -0.496 0.000 1.565 36 R CA -1.542 54.310 56.100 -0.413 0.000 1.661 36 R CB 1.106 31.012 30.300 -0.657 0.000 1.189 36 R HN -0.057 nan 8.270 nan 0.000 0.621 37 P HA -0.049 nan 4.420 nan 0.000 0.235 37 P C -1.453 175.886 177.300 0.066 0.000 1.720 37 P CA 0.167 63.234 63.100 -0.054 0.000 1.003 37 P CB -0.375 31.341 31.700 0.027 0.000 1.968 38 Y N -2.351 117.944 120.300 -0.008 0.000 2.592 38 Y HA 0.633 5.183 4.550 -0.000 0.000 0.334 38 Y C -3.201 172.695 175.900 -0.007 0.000 1.136 38 Y CA -3.992 54.104 58.100 -0.007 0.000 1.042 38 Y CB -0.179 38.280 38.460 -0.001 0.000 1.325 38 Y HN -0.194 nan 8.280 nan 0.000 0.457 39 P HA -0.009 nan 4.420 nan 0.000 0.264 39 P C -2.139 175.265 177.300 0.174 0.000 1.173 39 P CA -0.119 63.060 63.100 0.131 0.000 0.761 39 P CB 0.391 32.156 31.700 0.108 0.000 0.794 40 P HA 0.044 nan 4.420 nan 0.000 0.335 40 P C 0.320 177.673 177.300 0.088 0.000 1.379 40 P CA 0.421 63.564 63.100 0.071 0.000 0.794 40 P CB -0.222 31.494 31.700 0.025 0.000 1.849 41 G N -1.255 107.573 108.800 0.046 0.000 2.894 41 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.247 41 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.247 41 G C 0.713 175.596 174.900 -0.029 0.000 1.442 41 G CA 0.484 45.592 45.100 0.012 0.000 0.897 41 G HN 0.665 nan 8.290 nan 0.000 0.550 42 Q N -1.145 118.557 119.800 -0.163 0.000 2.046 42 Q HA -0.152 4.188 4.340 -0.000 0.000 0.200 42 Q C 2.239 178.078 176.000 -0.267 0.000 0.975 42 Q CA 2.017 57.660 55.803 -0.268 0.000 0.836 42 Q CB -0.112 28.358 28.738 -0.447 0.000 0.896 42 Q HN 0.802 nan 8.270 nan 0.000 0.428 43 H N -0.930 118.148 119.070 0.013 0.000 2.276 43 H HA 0.022 4.578 4.556 -0.000 0.000 0.307 43 H C 1.947 177.264 175.328 -0.019 0.000 1.061 43 H CA 1.159 57.203 56.048 -0.006 0.000 1.336 43 H CB -0.814 28.945 29.762 -0.005 0.000 1.396 43 H HN 0.502 nan 8.280 nan 0.000 0.503 44 G N 1.657 110.543 108.800 0.144 0.000 3.517 44 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.372 44 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.372 44 G C 0.874 175.752 174.900 -0.036 0.000 1.874 44 G CA 1.541 46.704 45.100 0.105 0.000 2.017 44 G HN 0.636 nan 8.290 nan 0.000 0.877 45 Q N 1.090 120.731 119.800 -0.265 0.000 3.159 45 Q HA 0.546 4.886 4.340 -0.000 0.000 0.280 45 Q C -0.192 175.690 176.000 -0.197 0.000 1.403 45 Q CA 0.329 55.868 55.803 -0.440 0.000 0.957 45 Q CB -0.185 28.047 28.738 -0.843 0.000 1.729 45 Q HN 0.574 nan 8.270 nan 0.000 0.551 46 K N 0.941 121.282 120.400 -0.099 0.000 2.512 46 K HA 0.352 4.672 4.320 -0.000 0.000 0.263 46 K C -0.952 175.623 176.600 -0.041 0.000 0.966 46 K CA -1.138 55.116 56.287 -0.056 0.000 0.851 46 K CB 2.244 34.732 32.500 -0.020 0.000 1.395 46 K HN 0.258 nan 8.250 nan 0.000 0.440 47 R N 1.458 121.937 120.500 -0.035 0.000 2.549 47 R HA -0.046 4.294 4.340 -0.000 0.000 0.336 47 R C -0.762 175.524 176.300 -0.023 0.000 0.891 47 R CA 0.241 56.325 56.100 -0.026 0.000 1.102 47 R CB -0.032 30.254 30.300 -0.023 0.000 0.899 47 R HN 0.663 nan 8.270 nan 0.000 0.407 48 A N 6.987 129.797 122.820 -0.017 0.000 2.350 48 A HA 0.217 4.537 4.320 -0.000 0.000 0.293 48 A C 0.060 177.636 177.584 -0.013 0.000 1.231 48 A CA -0.615 51.414 52.037 -0.013 0.000 0.883 48 A CB 0.315 19.311 19.000 -0.007 0.000 1.133 48 A HN 0.741 nan 8.150 nan 0.000 0.533 49 R N 1.517 122.008 120.500 -0.016 0.000 2.758 49 R HA -0.004 4.336 4.340 -0.000 0.000 0.263 49 R C 0.641 176.936 176.300 -0.008 0.000 1.010 49 R CA -0.001 56.091 56.100 -0.013 0.000 1.114 49 R CB 0.307 30.599 30.300 -0.015 0.000 0.985 49 R HN 0.774 nan 8.270 nan 0.000 0.439 50 R N 2.581 123.078 120.500 -0.005 0.000 2.570 50 R HA 0.082 4.422 4.340 -0.000 0.000 0.277 50 R C -1.982 174.319 176.300 0.002 0.000 1.039 50 R CA -1.082 55.017 56.100 -0.002 0.000 1.065 50 R CB -0.041 30.259 30.300 0.001 0.000 0.964 50 R HN 0.337 nan 8.270 nan 0.000 0.428 51 P HA 0.051 nan 4.420 nan 0.000 0.275 51 P C -0.711 176.600 177.300 0.018 0.000 1.228 51 P CA -0.237 62.865 63.100 0.003 0.000 0.786 51 P CB 0.834 32.528 31.700 -0.011 0.000 0.927 52 S N 0.534 116.257 115.700 0.038 0.000 2.603 52 S HA 0.100 4.570 4.470 -0.000 0.000 0.268 52 S C 0.670 175.315 174.600 0.074 0.000 1.317 52 S CA -0.304 57.934 58.200 0.064 0.000 1.012 52 S CB 0.556 63.817 63.200 0.103 0.000 0.926 52 S HN 0.299 nan 8.310 nan 0.000 0.539 53 D N 0.274 120.722 120.400 0.080 0.000 2.203 53 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 53 D C 1.286 177.665 176.300 0.131 0.000 0.997 53 D CA 1.874 55.924 54.000 0.083 0.000 0.863 53 D CB -0.318 40.527 40.800 0.075 0.000 0.928 53 D HN 0.725 nan 8.370 nan 0.000 0.458 54 Y N 1.095 121.412 120.300 0.030 0.000 2.114 54 Y HA -0.042 4.508 4.550 -0.000 0.000 0.284 54 Y C 2.282 178.217 175.900 0.057 0.000 1.119 54 Y CA 1.466 59.601 58.100 0.059 0.000 1.108 54 Y CB -0.872 37.620 38.460 0.054 0.000 0.995 54 Y HN -0.050 nan 8.280 nan 0.000 0.491 55 A N 0.280 123.064 122.820 -0.059 0.000 1.909 55 A HA -0.316 4.003 4.320 -0.000 0.000 0.221 55 A C 2.346 179.792 177.584 -0.230 0.000 1.223 55 A CA 3.175 55.093 52.037 -0.198 0.000 0.658 55 A CB -1.649 17.326 19.000 -0.042 0.000 0.831 55 A HN 0.416 nan 8.150 nan 0.000 0.462 56 V N -0.317 119.525 119.914 -0.119 0.000 2.215 56 V HA -0.382 3.738 4.120 -0.000 0.000 0.249 56 V C 2.631 178.629 176.094 -0.160 0.000 1.054 56 V CA 2.756 64.992 62.300 -0.107 0.000 1.012 56 V CB -0.964 30.831 31.823 -0.047 0.000 0.639 56 V HN 0.589 nan 8.190 nan 0.000 0.448 57 R N -0.155 120.267 120.500 -0.130 0.000 2.105 57 R HA -0.121 4.219 4.340 -0.000 0.000 0.239 57 R C 2.206 178.253 176.300 -0.423 0.000 1.135 57 R CA 1.507 57.522 56.100 -0.143 0.000 0.967 57 R CB -0.942 29.396 30.300 0.063 0.000 0.861 57 R HN 0.572 nan 8.270 nan 0.000 0.442 58 L N 0.603 121.474 121.223 -0.587 0.000 2.012 58 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 58 L C 2.038 178.529 176.870 -0.631 0.000 1.073 58 L CA 1.623 55.917 54.840 -0.911 0.000 0.748 58 L CB -0.104 41.475 42.059 -0.799 0.000 0.891 58 L HN 0.165 nan 8.230 nan 0.000 0.431 59 R N -0.186 120.070 120.500 -0.407 0.000 2.096 59 R HA -0.217 4.123 4.340 -0.000 0.000 0.235 59 R C 2.072 178.218 176.300 -0.256 0.000 1.127 59 R CA 1.560 57.490 56.100 -0.283 0.000 0.968 59 R CB -0.507 29.677 30.300 -0.194 0.000 0.861 59 R HN 0.417 nan 8.270 nan 0.000 0.440 60 E N 1.027 121.078 120.200 -0.249 0.000 2.274 60 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 60 E C 1.831 178.313 176.600 -0.197 0.000 0.996 60 E CA 1.065 57.360 56.400 -0.175 0.000 0.840 60 E CB 0.087 29.713 29.700 -0.124 0.000 0.772 60 E HN 0.145 nan 8.360 nan 0.000 0.491 61 K N -0.278 119.911 120.400 -0.352 0.000 2.005 61 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 61 K C 1.934 178.337 176.600 -0.328 0.000 1.044 61 K CA 0.943 57.028 56.287 -0.337 0.000 0.942 61 K CB 0.016 32.081 32.500 -0.726 0.000 0.727 61 K HN 0.049 nan 8.250 nan 0.000 0.439 62 Q N 1.110 120.680 119.800 -0.383 0.000 2.268 62 Q HA -0.222 4.118 4.340 -0.000 0.000 0.210 62 Q C 1.909 177.747 176.000 -0.269 0.000 0.988 62 Q CA 1.457 57.062 55.803 -0.330 0.000 0.883 62 Q CB -0.168 28.399 28.738 -0.285 0.000 0.911 62 Q HN 0.343 nan 8.270 nan 0.000 0.430 63 K N 0.384 120.655 120.400 -0.214 0.000 1.967 63 K HA -0.144 4.176 4.320 -0.000 0.000 0.212 63 K C 2.141 178.669 176.600 -0.121 0.000 1.044 63 K CA 0.833 57.031 56.287 -0.148 0.000 0.942 63 K CB -0.259 32.175 32.500 -0.111 0.000 0.726 63 K HN 0.101 nan 8.250 nan 0.000 0.440 64 L N 1.855 123.031 121.223 -0.078 0.000 2.043 64 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 64 L C 2.492 179.309 176.870 -0.089 0.000 1.075 64 L CA 1.873 56.722 54.840 0.016 0.000 0.752 64 L CB -0.485 41.669 42.059 0.159 0.000 0.891 64 L HN 0.222 nan 8.230 nan 0.000 0.432 65 R N -0.960 119.250 120.500 -0.484 0.000 2.115 65 R HA -0.113 4.227 4.340 -0.000 0.000 0.226 65 R C 2.404 178.496 176.300 -0.346 0.000 1.100 65 R CA 1.164 56.749 56.100 -0.858 0.000 0.980 65 R CB -0.143 29.238 30.300 -1.533 0.000 0.875 65 R HN 0.304 nan 8.270 nan 0.000 0.445 66 R N 0.058 120.402 120.500 -0.260 0.000 2.148 66 R HA 0.024 4.364 4.340 -0.000 0.000 0.223 66 R C 2.120 178.355 176.300 -0.108 0.000 1.088 66 R CA 1.104 57.094 56.100 -0.183 0.000 0.985 66 R CB -0.118 30.064 30.300 -0.196 0.000 0.880 66 R HN 0.280 nan 8.270 nan 0.000 0.451 67 I N -0.616 119.921 120.570 -0.055 0.000 2.142 67 I HA -0.298 3.872 4.170 -0.000 0.000 0.240 67 I C 1.182 177.207 176.117 -0.154 0.000 1.078 67 I CA 1.453 62.707 61.300 -0.076 0.000 1.343 67 I CB -0.154 37.857 38.000 0.018 0.000 1.046 67 I HN 0.166 nan 8.210 nan 0.000 0.405 68 Y N 1.168 121.400 120.300 -0.114 0.000 2.490 68 Y HA 0.272 4.822 4.550 -0.000 0.000 0.281 68 Y C 1.476 177.331 175.900 -0.075 0.000 1.174 68 Y CA -0.156 57.892 58.100 -0.088 0.000 1.295 68 Y CB -0.896 37.540 38.460 -0.039 0.000 1.062 68 Y HN 0.207 nan 8.280 nan 0.000 0.522 69 G N 2.361 111.175 108.800 0.023 0.000 2.193 69 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.232 69 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.232 69 G C -0.326 174.603 174.900 0.047 0.000 0.628 69 G CA 0.633 45.735 45.100 0.004 0.000 1.056 69 G HN 0.514 nan 8.290 nan 0.000 0.328 70 I N 1.568 122.155 120.570 0.029 0.000 2.651 70 I HA 0.448 4.618 4.170 -0.000 0.000 0.287 70 I C 0.494 176.658 176.117 0.078 0.000 1.244 70 I CA -0.310 61.039 61.300 0.081 0.000 1.061 70 I CB 1.335 39.425 38.000 0.149 0.000 1.286 70 I HN 0.897 nan 8.210 nan 0.000 0.434 71 S N 3.916 119.667 115.700 0.086 0.000 2.952 71 S HA -0.172 4.298 4.470 -0.000 0.000 0.351 71 S C 1.146 175.832 174.600 0.144 0.000 1.211 71 S CA 0.907 59.162 58.200 0.092 0.000 1.002 71 S CB 0.805 64.061 63.200 0.093 0.000 0.702 71 S HN 0.936 nan 8.310 nan 0.000 0.495 72 E N 2.642 122.918 120.200 0.127 0.000 2.147 72 E HA -0.278 4.072 4.350 -0.000 0.000 0.199 72 E C 1.942 178.690 176.600 0.247 0.000 1.005 72 E CA 1.889 58.418 56.400 0.216 0.000 0.810 72 E CB -0.202 29.599 29.700 0.169 0.000 0.736 72 E HN 0.727 nan 8.360 nan 0.000 0.460 73 R N 0.707 121.304 120.500 0.162 0.000 2.113 73 R HA -0.168 4.172 4.340 -0.000 0.000 0.231 73 R C 2.352 178.737 176.300 0.143 0.000 1.129 73 R CA 2.547 58.723 56.100 0.126 0.000 0.915 73 R CB -1.072 29.281 30.300 0.089 0.000 0.837 73 R HN 0.403 nan 8.270 nan 0.000 0.430 74 Q N -1.220 118.670 119.800 0.149 0.000 2.112 74 Q HA -0.198 4.142 4.340 -0.000 0.000 0.206 74 Q C 2.029 178.164 176.000 0.226 0.000 0.987 74 Q CA 1.898 57.793 55.803 0.152 0.000 0.858 74 Q CB -0.330 28.491 28.738 0.139 0.000 0.905 74 Q HN 0.340 nan 8.270 nan 0.000 0.420 75 F N 1.190 121.223 119.950 0.138 0.000 2.126 75 F HA -0.256 4.270 4.527 -0.000 0.000 0.299 75 F C 2.409 178.390 175.800 0.301 0.000 1.096 75 F CA 1.797 59.936 58.000 0.232 0.000 1.255 75 F CB -0.089 39.043 39.000 0.220 0.000 0.997 75 F HN -0.080 nan 8.300 nan 0.000 0.479 76 R N 0.964 121.583 120.500 0.199 0.000 2.075 76 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 76 R C 2.037 178.294 176.300 -0.072 0.000 1.126 76 R CA 1.899 57.970 56.100 -0.047 0.000 0.963 76 R CB -0.923 29.357 30.300 -0.034 0.000 0.858 76 R HN 0.260 nan 8.270 nan 0.000 0.435 77 N N 0.614 119.315 118.700 0.002 0.000 2.069 77 N HA -0.205 4.535 4.740 -0.000 0.000 0.191 77 N C 1.787 177.288 175.510 -0.015 0.000 1.031 77 N CA 1.561 54.603 53.050 -0.013 0.000 0.852 77 N CB -0.334 38.162 38.487 0.014 0.000 1.018 77 N HN 0.259 nan 8.380 nan 0.000 0.423 78 L N -0.097 121.156 121.223 0.050 0.000 2.046 78 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 78 L C 2.307 179.218 176.870 0.069 0.000 1.077 78 L CA 1.120 56.026 54.840 0.109 0.000 0.747 78 L CB -0.310 41.878 42.059 0.215 0.000 0.896 78 L HN 0.045 nan 8.230 nan 0.000 0.432 79 F N 1.075 120.867 119.950 -0.264 0.000 2.051 79 F HA -0.250 4.277 4.527 -0.000 0.000 0.296 79 F C 2.488 178.026 175.800 -0.437 0.000 1.122 79 F CA 1.627 59.143 58.000 -0.807 0.000 1.201 79 F CB -0.233 38.119 39.000 -1.080 0.000 0.978 79 F HN 0.027 nan 8.300 nan 0.000 0.472 80 E N 0.450 120.482 120.200 -0.280 0.000 2.396 80 E HA -0.250 4.100 4.350 -0.000 0.000 0.200 80 E C 1.909 178.348 176.600 -0.269 0.000 1.023 80 E CA 1.206 57.443 56.400 -0.272 0.000 0.857 80 E CB -0.368 29.245 29.700 -0.144 0.000 0.775 80 E HN 0.714 nan 8.360 nan 0.000 0.525 81 E N 0.192 120.249 120.200 -0.240 0.000 2.079 81 E HA 0.026 4.376 4.350 -0.000 0.000 0.191 81 E C 2.021 178.494 176.600 -0.212 0.000 0.961 81 E CA 0.647 56.947 56.400 -0.168 0.000 0.823 81 E CB -0.013 29.633 29.700 -0.091 0.000 0.789 81 E HN 0.117 nan 8.360 nan 0.000 0.459 82 A N 0.725 123.394 122.820 -0.251 0.000 1.986 82 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 82 A C 2.295 179.683 177.584 -0.327 0.000 1.171 82 A CA 1.965 53.859 52.037 -0.238 0.000 0.640 82 A CB -0.600 18.291 19.000 -0.181 0.000 0.811 82 A HN 0.288 nan 8.150 nan 0.000 0.451 83 S N 0.038 115.437 115.700 -0.502 0.000 2.335 83 S HA -0.105 4.365 4.470 -0.000 0.000 0.216 83 S C 1.844 176.308 174.600 -0.227 0.000 1.032 83 S CA 1.329 59.281 58.200 -0.412 0.000 1.000 83 S CB -0.225 62.684 63.200 -0.485 0.000 0.928 83 S HN 0.546 nan 8.310 nan 0.000 0.434 84 K N 1.468 121.749 120.400 -0.198 0.000 2.442 84 K HA 0.067 4.387 4.320 -0.000 0.000 0.198 84 K C 0.635 177.173 176.600 -0.104 0.000 1.044 84 K CA 0.517 56.727 56.287 -0.128 0.000 0.948 84 K CB -0.339 32.093 32.500 -0.113 0.000 0.762 84 K HN 0.138 nan 8.250 nan 0.000 0.472 85 K N 1.895 122.225 120.400 -0.117 0.000 2.270 85 K HA 0.030 4.349 4.320 -0.000 0.000 0.276 85 K C -0.100 176.458 176.600 -0.072 0.000 1.023 85 K CA -0.133 56.103 56.287 -0.085 0.000 0.955 85 K CB 0.651 33.100 32.500 -0.085 0.000 0.975 85 K HN -0.335 nan 8.250 nan 0.000 0.471 86 K N 2.493 122.862 120.400 -0.051 0.000 2.315 86 K HA 0.388 4.708 4.320 -0.000 0.000 0.291 86 K C -0.363 176.216 176.600 -0.035 0.000 1.074 86 K CA 0.261 56.523 56.287 -0.041 0.000 0.936 86 K CB 0.164 32.646 32.500 -0.031 0.000 1.049 86 K HN 0.865 nan 8.250 nan 0.000 0.471 87 G N 0.357 109.135 108.800 -0.036 0.000 2.350 87 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.305 87 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.305 87 G C -1.210 173.672 174.900 -0.030 0.000 1.479 87 G CA -1.087 43.996 45.100 -0.028 0.000 0.949 87 G HN 0.153 nan 8.290 nan 0.000 0.651 88 V N 2.230 122.134 119.914 -0.018 0.000 2.484 88 V HA 0.052 4.172 4.120 -0.000 0.000 0.276 88 V C 2.124 178.211 176.094 -0.012 0.000 0.976 88 V CA 1.448 63.741 62.300 -0.011 0.000 1.141 88 V CB -0.025 31.799 31.823 0.001 0.000 0.975 88 V HN 0.946 nan 8.190 nan 0.000 0.466 89 T N 4.745 119.279 114.554 -0.033 0.000 2.680 89 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 89 T C 1.967 176.676 174.700 0.014 0.000 1.033 89 T CA 1.880 63.942 62.100 -0.064 0.000 1.152 89 T CB -0.356 68.435 68.868 -0.130 0.000 0.859 89 T HN 0.888 nan 8.240 nan 0.000 0.452 90 G N 1.338 110.174 108.800 0.060 0.000 2.679 90 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 90 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 90 G C 1.863 176.839 174.900 0.127 0.000 1.267 90 G CA 1.389 46.563 45.100 0.124 0.000 0.799 90 G HN 0.525 nan 8.290 nan 0.000 0.606 91 S N 0.124 115.863 115.700 0.065 0.000 2.369 91 S HA -0.212 4.258 4.470 -0.000 0.000 0.225 91 S C 2.499 177.119 174.600 0.034 0.000 1.043 91 S CA 1.670 59.890 58.200 0.033 0.000 1.074 91 S CB -0.789 62.413 63.200 0.004 0.000 0.962 91 S HN 0.233 nan 8.310 nan 0.000 0.433 92 V N 1.901 121.833 119.914 0.030 0.000 2.226 92 V HA -0.335 3.785 4.120 -0.000 0.000 0.254 92 V C 1.791 177.930 176.094 0.075 0.000 1.065 92 V CA 2.548 64.863 62.300 0.025 0.000 1.039 92 V CB -1.012 30.809 31.823 -0.002 0.000 0.653 92 V HN 0.535 nan 8.190 nan 0.000 0.450 93 F N -0.070 119.832 119.950 -0.080 0.000 2.063 93 F HA -0.319 4.208 4.527 -0.000 0.000 0.298 93 F C 2.237 177.988 175.800 -0.082 0.000 1.105 93 F CA 2.037 59.989 58.000 -0.080 0.000 1.215 93 F CB -0.103 38.895 39.000 -0.004 0.000 0.972 93 F HN 0.081 nan 8.300 nan 0.000 0.483 94 L N -0.007 121.160 121.223 -0.094 0.000 2.042 94 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 94 L C 2.886 179.652 176.870 -0.173 0.000 1.076 94 L CA 1.275 55.981 54.840 -0.223 0.000 0.749 94 L CB -1.710 40.294 42.059 -0.093 0.000 0.893 94 L HN 0.341 nan 8.230 nan 0.000 0.432 95 G N 0.818 109.565 108.800 -0.088 0.000 2.574 95 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.220 95 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.220 95 G C 1.442 176.327 174.900 -0.026 0.000 1.173 95 G CA 1.198 46.267 45.100 -0.052 0.000 0.772 95 G HN 0.143 nan 8.290 nan 0.000 0.585 96 L N 0.283 121.475 121.223 -0.051 0.000 2.023 96 L HA 0.132 4.472 4.340 -0.000 0.000 0.205 96 L C 3.038 179.851 176.870 -0.096 0.000 1.073 96 L CA 0.801 55.613 54.840 -0.047 0.000 0.745 96 L CB -1.714 40.327 42.059 -0.030 0.000 0.900 96 L HN 0.199 nan 8.230 nan 0.000 0.435 97 L N -0.095 120.968 121.223 -0.266 0.000 2.064 97 L HA -0.283 4.057 4.340 -0.000 0.000 0.216 97 L C 2.674 179.498 176.870 -0.078 0.000 1.077 97 L CA 1.477 56.077 54.840 -0.401 0.000 0.766 97 L CB -0.362 41.111 42.059 -0.976 0.000 0.890 97 L HN 0.314 nan 8.230 nan 0.000 0.435 98 E N -0.240 119.970 120.200 0.017 0.000 2.152 98 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 98 E C 2.003 178.744 176.600 0.234 0.000 0.983 98 E CA 0.937 57.476 56.400 0.231 0.000 0.818 98 E CB 0.023 29.799 29.700 0.125 0.000 0.758 98 E HN 0.225 nan 8.360 nan 0.000 0.467 99 S N 0.326 116.099 115.700 0.121 0.000 2.660 99 S HA 0.092 4.562 4.470 -0.000 0.000 0.223 99 S C 0.303 174.892 174.600 -0.018 0.000 0.963 99 S CA -0.043 58.158 58.200 0.002 0.000 0.932 99 S CB -0.201 62.982 63.200 -0.029 0.000 0.775 99 S HN 0.152 nan 8.310 nan 0.000 0.531 100 R N 1.148 121.687 120.500 0.065 0.000 2.401 100 R HA 0.123 4.463 4.340 -0.000 0.000 0.299 100 R C 1.192 177.543 176.300 0.084 0.000 1.064 100 R CA -0.364 55.786 56.100 0.082 0.000 1.000 100 R CB 0.299 30.671 30.300 0.120 0.000 0.973 100 R HN 0.126 nan 8.270 nan 0.000 0.438 101 L N 4.003 125.288 121.223 0.102 0.000 1.990 101 L HA -0.274 4.066 4.340 -0.000 0.000 0.213 101 L C 1.936 178.836 176.870 0.051 0.000 1.072 101 L CA 2.249 57.128 54.840 0.065 0.000 0.755 101 L CB -0.509 41.591 42.059 0.067 0.000 0.889 101 L HN 0.781 nan 8.230 nan 0.000 0.432 102 D N -1.592 118.849 120.400 0.068 0.000 2.311 102 D HA -0.250 4.390 4.640 -0.000 0.000 0.212 102 D C 1.680 178.027 176.300 0.077 0.000 0.972 102 D CA 1.565 55.605 54.000 0.065 0.000 0.887 102 D CB -0.558 40.278 40.800 0.060 0.000 0.915 102 D HN 0.608 nan 8.370 nan 0.000 0.497 103 N N 0.157 118.913 118.700 0.094 0.000 2.322 103 N HA -0.103 4.637 4.740 -0.000 0.000 0.186 103 N C 1.852 177.453 175.510 0.151 0.000 1.037 103 N CA 1.531 54.654 53.050 0.123 0.000 0.869 103 N CB -0.092 38.503 38.487 0.180 0.000 1.036 103 N HN -0.055 nan 8.380 nan 0.000 0.439 104 V N 0.613 120.597 119.914 0.117 0.000 2.313 104 V HA -0.279 3.841 4.120 -0.000 0.000 0.253 104 V C 2.316 178.367 176.094 -0.071 0.000 1.070 104 V CA 1.672 64.017 62.300 0.075 0.000 1.057 104 V CB -0.813 31.006 31.823 -0.007 0.000 0.653 104 V HN 0.213 nan 8.190 nan 0.000 0.450 105 V N -0.891 118.968 119.914 -0.092 0.000 2.220 105 V HA -0.344 3.775 4.120 -0.000 0.000 0.246 105 V C 2.186 178.195 176.094 -0.142 0.000 1.049 105 V CA 2.770 64.939 62.300 -0.217 0.000 1.003 105 V CB -0.788 31.020 31.823 -0.025 0.000 0.634 105 V HN 0.669 nan 8.190 nan 0.000 0.444 106 Y N 0.928 121.172 120.300 -0.093 0.000 2.102 106 Y HA -0.298 4.252 4.550 -0.000 0.000 0.280 106 Y C 2.749 178.602 175.900 -0.078 0.000 1.178 106 Y CA 2.023 60.087 58.100 -0.060 0.000 1.146 106 Y CB -0.215 38.221 38.460 -0.039 0.000 0.968 106 Y HN 0.047 nan 8.280 nan 0.000 0.504 107 R N -0.191 120.369 120.500 0.099 0.000 2.081 107 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 107 R C 2.099 178.278 176.300 -0.202 0.000 1.131 107 R CA 1.361 57.456 56.100 -0.007 0.000 0.960 107 R CB -0.959 29.425 30.300 0.140 0.000 0.856 107 R HN 0.384 nan 8.270 nan 0.000 0.436 108 L N -0.147 120.911 121.223 -0.276 0.000 2.465 108 L HA 0.058 4.398 4.340 -0.000 0.000 0.224 108 L C 1.184 177.912 176.870 -0.237 0.000 1.145 108 L CA 1.599 56.219 54.840 -0.366 0.000 0.834 108 L CB -0.234 41.383 42.059 -0.736 0.000 0.944 108 L HN 0.539 nan 8.230 nan 0.000 0.451 109 G N -2.389 106.277 108.800 -0.225 0.000 2.176 109 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.253 109 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.253 109 G C 0.841 175.828 174.900 0.145 0.000 0.979 109 G CA 0.313 45.358 45.100 -0.093 0.000 0.641 109 G HN 0.200 nan 8.290 nan 0.000 0.530 110 F N 1.114 121.023 119.950 -0.068 0.000 2.494 110 F HA 0.484 5.011 4.527 -0.000 0.000 0.298 110 F C 1.677 177.460 175.800 -0.029 0.000 1.106 110 F CA 0.521 58.498 58.000 -0.038 0.000 1.452 110 F CB -0.573 38.423 39.000 -0.007 0.000 1.085 110 F HN 0.646 nan 8.300 nan 0.000 0.569 111 A N -0.814 122.089 122.820 0.138 0.000 2.486 111 A HA 0.551 4.871 4.320 -0.000 0.000 0.300 111 A C 0.572 178.160 177.584 0.007 0.000 1.048 111 A CA -0.172 51.921 52.037 0.093 0.000 0.696 111 A CB 1.258 20.349 19.000 0.152 0.000 1.278 111 A HN -0.080 nan 8.150 nan 0.000 0.405 112 V N 1.724 121.646 119.914 0.014 0.000 2.515 112 V HA 0.051 4.171 4.120 -0.000 0.000 0.250 112 V C 0.845 177.001 176.094 0.103 0.000 1.058 112 V CA 2.682 64.963 62.300 -0.032 0.000 1.064 112 V CB -0.310 31.494 31.823 -0.032 0.000 0.675 112 V HN 1.426 nan 8.190 nan 0.000 0.461 113 S N -1.632 114.209 115.700 0.236 0.000 2.632 113 S HA 0.527 4.997 4.470 -0.000 0.000 0.289 113 S C 0.530 175.283 174.600 0.254 0.000 1.115 113 S CA -0.878 57.505 58.200 0.305 0.000 0.889 113 S CB 1.740 65.004 63.200 0.107 0.000 1.116 113 S HN 0.283 nan 8.310 nan 0.000 0.486 114 R N 0.455 120.889 120.500 -0.111 0.000 2.075 114 R HA 0.046 4.386 4.340 -0.000 0.000 0.232 114 R C 2.148 178.434 176.300 -0.023 0.000 1.126 114 R CA 0.886 56.879 56.100 -0.178 0.000 0.963 114 R CB -0.373 29.700 30.300 -0.379 0.000 0.858 114 R HN 0.625 nan 8.270 nan 0.000 0.435 115 R N 0.822 121.313 120.500 -0.015 0.000 2.117 115 R HA -0.211 4.129 4.340 -0.000 0.000 0.243 115 R C 2.201 178.528 176.300 0.046 0.000 1.143 115 R CA 1.519 57.630 56.100 0.019 0.000 0.968 115 R CB -0.273 30.040 30.300 0.022 0.000 0.863 115 R HN 0.462 nan 8.270 nan 0.000 0.444 116 Q N -0.184 119.658 119.800 0.070 0.000 2.061 116 Q HA -0.017 4.323 4.340 -0.000 0.000 0.195 116 Q C 2.060 178.126 176.000 0.111 0.000 0.967 116 Q CA 1.050 56.907 55.803 0.091 0.000 0.829 116 Q CB -0.056 28.739 28.738 0.094 0.000 0.900 116 Q HN 0.270 nan 8.270 nan 0.000 0.450 117 A N 1.595 124.494 122.820 0.131 0.000 1.971 117 A HA -0.297 4.023 4.320 -0.000 0.000 0.222 117 A C 2.110 179.754 177.584 0.100 0.000 1.182 117 A CA 1.889 54.010 52.037 0.139 0.000 0.649 117 A CB -0.762 18.340 19.000 0.170 0.000 0.818 117 A HN 0.439 nan 8.150 nan 0.000 0.458 118 R N -0.911 119.630 120.500 0.068 0.000 2.070 118 R HA -0.222 4.118 4.340 -0.000 0.000 0.232 118 R C 2.536 178.843 176.300 0.011 0.000 1.138 118 R CA 1.986 58.108 56.100 0.036 0.000 0.936 118 R CB -0.414 29.901 30.300 0.024 0.000 0.839 118 R HN 0.726 nan 8.270 nan 0.000 0.429 119 Q N 0.442 120.258 119.800 0.026 0.000 2.133 119 Q HA -0.217 4.123 4.340 -0.000 0.000 0.208 119 Q C 2.135 178.165 176.000 0.050 0.000 0.991 119 Q CA 2.178 57.981 55.803 0.001 0.000 0.867 119 Q CB -0.189 28.634 28.738 0.140 0.000 0.911 119 Q HN 0.418 nan 8.270 nan 0.000 0.417 120 L N -0.636 120.695 121.223 0.181 0.000 1.955 120 L HA -0.237 4.103 4.340 -0.000 0.000 0.213 120 L C 2.425 179.366 176.870 0.119 0.000 1.072 120 L CA 1.382 56.396 54.840 0.291 0.000 0.755 120 L CB -1.010 41.213 42.059 0.272 0.000 0.888 120 L HN 0.159 nan 8.230 nan 0.000 0.432 121 V N 0.009 119.967 119.914 0.073 0.000 2.277 121 V HA -0.362 3.758 4.120 -0.000 0.000 0.253 121 V C 2.739 178.798 176.094 -0.058 0.000 1.067 121 V CA 2.338 64.649 62.300 0.019 0.000 1.047 121 V CB -0.745 31.089 31.823 0.018 0.000 0.649 121 V HN 0.427 nan 8.190 nan 0.000 0.447 122 R N -0.015 120.402 120.500 -0.138 0.000 2.080 122 R HA -0.138 4.202 4.340 -0.000 0.000 0.236 122 R C 1.988 178.122 176.300 -0.277 0.000 1.137 122 R CA 1.644 57.599 56.100 -0.243 0.000 0.943 122 R CB -0.655 29.407 30.300 -0.397 0.000 0.846 122 R HN 0.651 nan 8.270 nan 0.000 0.431 123 H N -0.292 118.684 119.070 -0.157 0.000 2.787 123 H HA 0.184 4.740 4.556 -0.000 0.000 0.302 123 H C 0.809 175.877 175.328 -0.433 0.000 1.098 123 H CA 0.728 56.584 56.048 -0.321 0.000 1.192 123 H CB -0.600 28.873 29.762 -0.482 0.000 1.316 123 H HN 0.569 nan 8.280 nan 0.000 0.590 124 G N 1.221 109.935 108.800 -0.144 0.000 2.244 124 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.274 124 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.274 124 G C 0.855 175.739 174.900 -0.027 0.000 1.002 124 G CA 0.633 45.684 45.100 -0.081 0.000 0.740 124 G HN 0.539 nan 8.290 nan 0.000 0.516 125 H N -1.149 117.964 119.070 0.071 0.000 2.559 125 H HA 0.211 4.767 4.556 -0.000 0.000 0.273 125 H C 1.370 176.727 175.328 0.049 0.000 1.000 125 H CA 0.908 56.989 56.048 0.055 0.000 1.195 125 H CB 0.182 29.986 29.762 0.070 0.000 1.368 125 H HN 0.485 nan 8.280 nan 0.000 0.592 126 I N -0.641 120.016 120.570 0.146 0.000 2.863 126 I HA 0.299 4.469 4.170 -0.000 0.000 0.311 126 I C 0.637 176.781 176.117 0.045 0.000 1.026 126 I CA -0.552 60.819 61.300 0.118 0.000 1.077 126 I CB 2.257 40.327 38.000 0.117 0.000 1.262 126 I HN -0.140 nan 8.210 nan 0.000 0.461 127 T N 2.519 117.095 114.554 0.036 0.000 2.894 127 T HA 0.725 5.074 4.350 -0.000 0.000 0.309 127 T C -1.844 172.833 174.700 -0.039 0.000 1.208 127 T CA -0.490 61.602 62.100 -0.012 0.000 1.016 127 T CB 1.254 70.126 68.868 0.007 0.000 1.192 127 T HN 0.262 nan 8.240 nan 0.000 0.491 128 V N 5.319 125.179 119.914 -0.091 0.000 2.376 128 V HA 0.457 4.577 4.120 -0.000 0.000 0.287 128 V C 0.681 176.751 176.094 -0.039 0.000 1.015 128 V CA -0.662 61.577 62.300 -0.103 0.000 0.834 128 V CB 0.864 32.530 31.823 -0.263 0.000 1.001 128 V HN 1.163 nan 8.190 nan 0.000 0.428 129 N N 4.051 122.752 118.700 0.000 0.000 2.661 129 N HA -0.287 4.453 4.740 -0.000 0.000 0.249 129 N C 0.933 176.451 175.510 0.013 0.000 1.142 129 N CA 0.678 53.739 53.050 0.019 0.000 0.727 129 N CB -0.487 38.019 38.487 0.032 0.000 1.099 129 N HN 1.211 nan 8.380 nan 0.000 0.558 130 G N 0.084 108.887 108.800 0.005 0.000 1.819 130 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 130 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 130 G C -0.574 174.323 174.900 -0.004 0.000 1.982 130 G CA -0.288 44.815 45.100 0.005 0.000 1.468 130 G HN 0.239 nan 8.290 nan 0.000 0.474 131 R N 1.969 122.466 120.500 -0.004 0.000 2.523 131 R HA 0.431 4.771 4.340 -0.000 0.000 0.281 131 R C 0.836 177.118 176.300 -0.030 0.000 0.969 131 R CA 0.660 56.754 56.100 -0.009 0.000 1.093 131 R CB 0.132 30.432 30.300 -0.000 0.000 0.917 131 R HN 0.816 nan 8.270 nan 0.000 0.408 132 R N 1.101 121.587 120.500 -0.024 0.000 2.490 132 R HA 0.400 4.740 4.340 -0.000 0.000 0.280 132 R C -0.786 175.482 176.300 -0.055 0.000 1.077 132 R CA -0.501 55.579 56.100 -0.035 0.000 1.065 132 R CB 0.629 30.921 30.300 -0.013 0.000 1.003 132 R HN 0.269 nan 8.270 nan 0.000 0.470 133 V N 2.099 121.958 119.914 -0.091 0.000 2.881 133 V HA 0.341 4.461 4.120 -0.000 0.000 0.316 133 V C -0.223 175.833 176.094 -0.064 0.000 1.070 133 V CA -0.468 61.768 62.300 -0.107 0.000 0.976 133 V CB 1.968 33.629 31.823 -0.271 0.000 1.038 133 V HN 1.083 nan 8.190 nan 0.000 0.446 134 D N 0.353 120.733 120.400 -0.034 0.000 2.516 134 D HA 0.086 4.726 4.640 -0.000 0.000 0.241 134 D C -0.190 176.102 176.300 -0.014 0.000 1.246 134 D CA -0.152 53.828 54.000 -0.035 0.000 0.808 134 D CB 0.189 40.964 40.800 -0.041 0.000 1.147 134 D HN 0.188 nan 8.370 nan 0.000 0.527 135 L N 2.079 123.319 121.223 0.029 0.000 2.283 135 L HA 0.360 4.700 4.340 -0.000 0.000 0.287 135 L C -1.493 175.425 176.870 0.080 0.000 1.073 135 L CA -1.767 53.110 54.840 0.062 0.000 0.822 135 L CB 0.694 42.818 42.059 0.109 0.000 1.186 135 L HN -0.261 nan 8.230 nan 0.000 0.436 136 P HA -0.150 nan 4.420 nan 0.000 0.216 136 P C 1.567 178.924 177.300 0.094 0.000 1.153 136 P CA 1.326 64.463 63.100 0.061 0.000 0.858 136 P CB 0.310 32.036 31.700 0.043 0.000 0.789 137 S N -2.596 113.156 115.700 0.087 0.000 2.500 137 S HA -0.188 4.282 4.470 -0.000 0.000 0.239 137 S C 0.735 175.385 174.600 0.083 0.000 0.989 137 S CA -0.031 58.215 58.200 0.078 0.000 0.951 137 S CB -1.714 61.519 63.200 0.054 0.000 0.759 137 S HN 0.158 nan 8.310 nan 0.000 0.523 138 Y N 3.001 123.298 120.300 -0.006 0.000 2.904 138 Y HA 0.052 4.602 4.550 -0.000 0.000 0.336 138 Y C 0.643 176.520 175.900 -0.038 0.000 1.263 138 Y CA 0.075 58.164 58.100 -0.019 0.000 1.547 138 Y CB 0.355 38.802 38.460 -0.022 0.000 1.272 138 Y HN 0.107 nan 8.280 nan 0.000 0.596 139 R N 5.260 125.495 120.500 -0.443 0.000 2.246 139 R HA 0.389 4.729 4.340 -0.000 0.000 0.332 139 R C -1.269 174.892 176.300 -0.233 0.000 0.974 139 R CA -0.808 55.149 56.100 -0.239 0.000 0.837 139 R CB 1.093 31.271 30.300 -0.202 0.000 1.145 139 R HN 0.516 nan 8.270 nan 0.000 0.467 140 V N 5.053 124.923 119.914 -0.073 0.000 2.572 140 V HA 0.110 4.230 4.120 -0.000 0.000 0.291 140 V C 0.946 176.934 176.094 -0.176 0.000 1.039 140 V CA 0.100 62.326 62.300 -0.123 0.000 1.055 140 V CB 0.601 32.107 31.823 -0.528 0.000 0.969 140 V HN 0.699 nan 8.190 nan 0.000 0.482 141 R N 4.820 125.326 120.500 0.010 0.000 2.531 141 R HA 0.424 4.764 4.340 -0.000 0.000 0.260 141 R C -2.568 173.918 176.300 0.309 0.000 1.144 141 R CA -1.844 54.326 56.100 0.117 0.000 1.171 141 R CB 0.068 30.425 30.300 0.097 0.000 1.199 141 R HN 0.411 nan 8.270 nan 0.000 0.594 142 P HA 0.160 nan 4.420 nan 0.000 0.287 142 P C -0.572 176.866 177.300 0.230 0.000 1.307 142 P CA 0.173 63.478 63.100 0.343 0.000 0.777 142 P CB 1.042 32.856 31.700 0.190 0.000 0.883 143 G N 1.792 110.743 108.800 0.252 0.000 2.683 143 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.234 143 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.234 143 G C -0.869 174.125 174.900 0.156 0.000 1.135 143 G CA -0.700 44.498 45.100 0.163 0.000 0.975 143 G HN 0.412 nan 8.290 nan 0.000 0.511 144 D N -0.071 120.443 120.400 0.191 0.000 2.490 144 D HA 0.589 5.229 4.640 -0.000 0.000 0.232 144 D C -0.061 176.311 176.300 0.120 0.000 1.053 144 D CA -0.411 53.671 54.000 0.137 0.000 0.914 144 D CB 1.234 42.108 40.800 0.123 0.000 1.431 144 D HN 0.290 nan 8.370 nan 0.000 0.483 145 E N 0.953 121.202 120.200 0.081 0.000 2.129 145 E HA 0.339 4.689 4.350 -0.000 0.000 0.268 145 E C -0.427 176.212 176.600 0.065 0.000 0.900 145 E CA -0.721 55.724 56.400 0.076 0.000 0.755 145 E CB 1.559 31.297 29.700 0.063 0.000 1.117 145 E HN 0.219 nan 8.360 nan 0.000 0.410 146 I N 2.811 123.431 120.570 0.083 0.000 2.297 146 I HA 0.438 4.608 4.170 -0.000 0.000 0.291 146 I C 0.273 176.531 176.117 0.235 0.000 1.033 146 I CA -0.477 60.877 61.300 0.089 0.000 1.253 146 I CB 0.157 38.158 38.000 0.002 0.000 1.396 146 I HN 0.430 nan 8.210 nan 0.000 0.476 147 A N 6.428 129.371 122.820 0.206 0.000 2.435 147 A HA 0.841 5.161 4.320 -0.000 0.000 0.296 147 A C -0.660 177.014 177.584 0.150 0.000 1.147 147 A CA -0.589 51.567 52.037 0.198 0.000 0.775 147 A CB 1.580 20.627 19.000 0.079 0.000 1.340 147 A HN 0.323 nan 8.150 nan 0.000 0.427 148 V N 1.389 121.284 119.914 -0.032 0.000 2.465 148 V HA 0.528 4.648 4.120 -0.000 0.000 0.279 148 V C 1.124 177.201 176.094 -0.028 0.000 1.045 148 V CA -0.116 62.137 62.300 -0.078 0.000 0.938 148 V CB 0.631 32.287 31.823 -0.279 0.000 0.986 148 V HN 1.258 nan 8.190 nan 0.000 0.467 149 A N 4.305 127.138 122.820 0.022 0.000 2.482 149 A HA 0.148 4.468 4.320 -0.000 0.000 0.249 149 A C 1.484 179.067 177.584 -0.001 0.000 1.114 149 A CA 0.598 52.649 52.037 0.023 0.000 0.797 149 A CB 0.114 19.148 19.000 0.056 0.000 1.067 149 A HN 0.990 nan 8.150 nan 0.000 0.514 150 E N 0.680 120.882 120.200 0.002 0.000 2.042 150 E HA -0.183 4.167 4.350 -0.000 0.000 0.189 150 E C 1.746 178.343 176.600 -0.006 0.000 0.974 150 E CA 1.486 57.881 56.400 -0.009 0.000 0.806 150 E CB -0.694 29.002 29.700 -0.006 0.000 0.769 150 E HN 0.757 nan 8.360 nan 0.000 0.451 151 K N 1.021 121.428 120.400 0.012 0.000 2.160 151 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 151 K C 2.119 178.726 176.600 0.011 0.000 1.047 151 K CA 1.676 57.973 56.287 0.017 0.000 0.930 151 K CB 0.042 32.564 32.500 0.037 0.000 0.720 151 K HN 0.101 nan 8.250 nan 0.000 0.450 152 S N 0.550 116.261 115.700 0.018 0.000 2.325 152 S HA -0.074 4.396 4.470 -0.000 0.000 0.213 152 S C 1.436 175.987 174.600 -0.082 0.000 1.031 152 S CA 0.978 59.158 58.200 -0.034 0.000 0.984 152 S CB -0.375 62.817 63.200 -0.013 0.000 0.939 152 S HN 0.361 nan 8.310 nan 0.000 0.438 153 R N 2.084 122.535 120.500 -0.082 0.000 2.506 153 R HA -0.245 4.095 4.340 -0.000 0.000 0.216 153 R C 0.578 176.820 176.300 -0.096 0.000 0.900 153 R CA 1.934 57.975 56.100 -0.097 0.000 0.778 153 R CB -1.060 29.196 30.300 -0.072 0.000 0.885 153 R HN 0.623 nan 8.270 nan 0.000 0.408 154 N N 1.047 119.702 118.700 -0.076 0.000 3.131 154 N HA 0.108 4.848 4.740 -0.000 0.000 0.312 154 N C -0.899 174.566 175.510 -0.075 0.000 1.433 154 N CA 0.090 53.098 53.050 -0.069 0.000 1.141 154 N CB 0.289 38.745 38.487 -0.051 0.000 1.431 154 N HN 0.188 nan 8.380 nan 0.000 0.523 155 L N 0.740 121.903 121.223 -0.100 0.000 2.342 155 L HA 0.304 4.644 4.340 -0.000 0.000 0.276 155 L C 1.229 178.039 176.870 -0.100 0.000 0.997 155 L CA -0.712 54.063 54.840 -0.108 0.000 0.838 155 L CB 1.737 43.696 42.059 -0.168 0.000 1.224 155 L HN 0.121 nan 8.230 nan 0.000 0.416 156 E N 1.486 121.642 120.200 -0.074 0.000 2.351 156 E HA -0.371 3.979 4.350 -0.000 0.000 0.249 156 E C 1.673 178.234 176.600 -0.066 0.000 1.062 156 E CA 2.146 58.509 56.400 -0.061 0.000 1.066 156 E CB -0.198 29.473 29.700 -0.048 0.000 0.955 156 E HN 0.528 nan 8.360 nan 0.000 0.504 157 L N 1.010 122.193 121.223 -0.068 0.000 1.997 157 L HA -0.281 4.059 4.340 -0.000 0.000 0.227 157 L C 2.357 179.185 176.870 -0.070 0.000 1.087 157 L CA 1.894 56.698 54.840 -0.060 0.000 0.797 157 L CB -0.710 41.312 42.059 -0.063 0.000 0.902 157 L HN 0.308 nan 8.230 nan 0.000 0.441 158 I N -0.819 119.688 120.570 -0.105 0.000 2.143 158 I HA -0.358 3.812 4.170 -0.000 0.000 0.245 158 I C 2.654 178.706 176.117 -0.108 0.000 1.068 158 I CA 1.452 62.678 61.300 -0.124 0.000 1.326 158 I CB -1.145 36.753 38.000 -0.170 0.000 1.028 158 I HN 0.408 nan 8.210 nan 0.000 0.412 159 R N 0.794 121.238 120.500 -0.093 0.000 2.126 159 R HA -0.175 4.165 4.340 -0.000 0.000 0.224 159 R C 2.114 178.380 176.300 -0.058 0.000 1.128 159 R CA 1.411 57.465 56.100 -0.076 0.000 0.895 159 R CB -1.175 29.087 30.300 -0.063 0.000 0.817 159 R HN 0.521 nan 8.270 nan 0.000 0.435 160 Q N 0.601 120.373 119.800 -0.047 0.000 2.124 160 Q HA -0.245 4.095 4.340 -0.000 0.000 0.215 160 Q C 1.792 177.772 176.000 -0.032 0.000 1.015 160 Q CA 2.044 57.827 55.803 -0.035 0.000 0.890 160 Q CB -0.403 28.317 28.738 -0.030 0.000 0.966 160 Q HN 0.409 nan 8.270 nan 0.000 0.412 161 N N 0.582 119.262 118.700 -0.032 0.000 2.106 161 N HA -0.101 4.639 4.740 -0.000 0.000 0.188 161 N C 1.803 177.301 175.510 -0.020 0.000 1.029 161 N CA 0.886 53.922 53.050 -0.023 0.000 0.848 161 N CB -0.333 38.150 38.487 -0.006 0.000 1.007 161 N HN 0.217 nan 8.380 nan 0.000 0.423 162 L N 1.069 122.267 121.223 -0.040 0.000 2.450 162 L HA -0.142 4.198 4.340 -0.000 0.000 0.224 162 L C 2.295 179.141 176.870 -0.039 0.000 1.149 162 L CA 0.788 55.597 54.840 -0.051 0.000 0.816 162 L CB -0.010 41.982 42.059 -0.111 0.000 0.932 162 L HN 0.111 nan 8.230 nan 0.000 0.449 163 E N 0.445 120.623 120.200 -0.036 0.000 2.014 163 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 163 E C 2.048 178.634 176.600 -0.024 0.000 0.980 163 E CA 1.447 57.828 56.400 -0.031 0.000 0.807 163 E CB -0.265 29.417 29.700 -0.030 0.000 0.770 163 E HN 0.263 nan 8.360 nan 0.000 0.451 164 A N 0.746 123.553 122.820 -0.022 0.000 2.194 164 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 164 A C 1.950 179.521 177.584 -0.022 0.000 1.162 164 A CA 1.580 53.606 52.037 -0.019 0.000 0.674 164 A CB -0.642 18.348 19.000 -0.018 0.000 0.789 164 A HN 0.311 nan 8.150 nan 0.000 0.470 165 M N -0.125 119.462 119.600 -0.020 0.000 2.319 165 M HA 0.026 4.506 4.480 -0.000 0.000 0.265 165 M C 0.493 176.782 176.300 -0.019 0.000 1.068 165 M CA 0.770 56.059 55.300 -0.018 0.000 1.118 165 M CB -0.801 31.799 32.600 -0.000 0.000 1.395 165 M HN 0.231 nan 8.290 nan 0.000 0.435 166 K N 1.103 121.492 120.400 -0.019 0.000 2.307 166 K HA 0.245 4.565 4.320 -0.000 0.000 0.285 166 K C 0.969 177.558 176.600 -0.019 0.000 1.073 166 K CA 0.566 56.842 56.287 -0.019 0.000 0.996 166 K CB -0.070 32.418 32.500 -0.019 0.000 0.994 166 K HN 0.469 nan 8.250 nan 0.000 0.452 167 G N 2.948 111.736 108.800 -0.020 0.000 3.038 167 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.197 167 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.197 167 G C -0.229 174.656 174.900 -0.025 0.000 1.925 167 G CA -0.800 44.288 45.100 -0.021 0.000 1.405 167 G HN 0.466 nan 8.290 nan 0.000 0.524 168 R N 2.011 122.494 120.500 -0.028 0.000 2.697 168 R HA 0.518 4.858 4.340 -0.000 0.000 0.265 168 R C 0.632 176.906 176.300 -0.043 0.000 1.009 168 R CA 0.655 56.734 56.100 -0.035 0.000 1.099 168 R CB 0.196 30.473 30.300 -0.039 0.000 0.965 168 R HN 0.539 nan 8.270 nan 0.000 0.428 169 K N 0.419 120.790 120.400 -0.048 0.000 2.106 169 K HA 0.527 4.847 4.320 -0.000 0.000 0.246 169 K C -0.839 175.703 176.600 -0.095 0.000 0.987 169 K CA -0.785 55.465 56.287 -0.062 0.000 0.904 169 K CB 1.527 33.998 32.500 -0.049 0.000 1.071 169 K HN 0.144 nan 8.250 nan 0.000 0.453 170 V N 1.524 121.357 119.914 -0.135 0.000 2.483 170 V HA 0.290 4.410 4.120 -0.000 0.000 0.297 170 V C 0.187 176.079 176.094 -0.337 0.000 1.027 170 V CA -1.163 61.001 62.300 -0.227 0.000 0.855 170 V CB 1.311 32.993 31.823 -0.235 0.000 0.995 170 V HN 0.983 nan 8.190 nan 0.000 0.424 171 G N 6.335 114.867 108.800 -0.447 0.000 2.942 171 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.290 171 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.290 171 G C -1.344 173.316 174.900 -0.399 0.000 0.295 171 G CA -0.225 44.528 45.100 -0.578 0.000 1.201 171 G HN 0.692 nan 8.290 nan 0.000 0.204 172 P HA -0.133 nan 4.420 nan 0.000 0.223 172 P C 1.209 178.559 177.300 0.083 0.000 1.140 172 P CA 1.827 64.962 63.100 0.058 0.000 0.783 172 P CB -0.015 31.770 31.700 0.141 0.000 0.759 173 W N -1.687 119.561 121.300 -0.087 0.000 3.316 173 W HA 0.446 5.106 4.660 -0.000 0.000 0.327 173 W C -0.565 175.835 176.519 -0.198 0.000 1.232 173 W CA -0.300 56.940 57.345 -0.175 0.000 1.805 173 W CB -0.329 28.992 29.460 -0.231 0.000 1.090 173 W HN -0.272 nan 8.180 nan 0.000 0.654 174 L N 2.486 123.416 121.223 -0.488 0.000 2.434 174 L HA 0.523 4.863 4.340 -0.000 0.000 0.260 174 L C -0.297 176.435 176.870 -0.230 0.000 0.983 174 L CA -1.224 53.378 54.840 -0.397 0.000 0.820 174 L CB 2.366 44.075 42.059 -0.583 0.000 1.361 174 L HN -0.009 nan 8.230 nan 0.000 0.410 175 S N 2.291 117.916 115.700 -0.125 0.000 2.561 175 S HA 0.765 5.234 4.470 -0.000 0.000 0.303 175 S C -1.127 173.450 174.600 -0.040 0.000 1.110 175 S CA -0.677 57.479 58.200 -0.073 0.000 1.034 175 S CB 2.066 65.245 63.200 -0.036 0.000 1.010 175 S HN 0.478 nan 8.310 nan 0.000 0.482 176 L N 1.855 123.058 121.223 -0.033 0.000 2.342 176 L HA 0.739 5.079 4.340 -0.000 0.000 0.271 176 L C -1.142 175.740 176.870 0.021 0.000 1.008 176 L CA -0.181 54.667 54.840 0.013 0.000 0.818 176 L CB 1.901 43.968 42.059 0.013 0.000 1.296 176 L HN 0.876 nan 8.230 nan 0.000 0.427 177 D N 3.368 123.794 120.400 0.044 0.000 2.404 177 D HA 0.161 4.801 4.640 -0.000 0.000 0.267 177 D C 0.964 177.274 176.300 0.016 0.000 1.194 177 D CA -0.199 53.814 54.000 0.022 0.000 0.910 177 D CB 1.322 42.134 40.800 0.019 0.000 1.090 177 D HN 0.465 nan 8.370 nan 0.000 0.511 178 V N 3.355 123.274 119.914 0.008 0.000 2.363 178 V HA -0.328 3.792 4.120 -0.000 0.000 0.254 178 V C 1.996 178.067 176.094 -0.037 0.000 1.074 178 V CA 1.897 64.190 62.300 -0.012 0.000 1.069 178 V CB -0.518 31.295 31.823 -0.016 0.000 0.659 178 V HN 0.530 nan 8.190 nan 0.000 0.455 179 E N 0.978 121.161 120.200 -0.028 0.000 1.984 179 E HA -0.130 4.220 4.350 -0.000 0.000 0.203 179 E C 2.251 178.824 176.600 -0.046 0.000 0.998 179 E CA 1.187 57.566 56.400 -0.034 0.000 0.865 179 E CB -0.828 28.859 29.700 -0.023 0.000 0.806 179 E HN 0.542 nan 8.360 nan 0.000 0.504 180 G N 0.539 109.320 108.800 -0.032 0.000 2.615 180 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.213 180 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.213 180 G C 0.390 175.256 174.900 -0.057 0.000 1.135 180 G CA 0.613 45.692 45.100 -0.035 0.000 0.772 180 G HN 0.257 nan 8.290 nan 0.000 0.542 181 M N -1.298 118.252 119.600 -0.083 0.000 2.249 181 M HA -0.185 4.295 4.480 -0.000 0.000 0.198 181 M C 0.379 176.635 176.300 -0.074 0.000 0.394 181 M CA 0.902 56.095 55.300 -0.178 0.000 0.427 181 M CB -1.408 31.015 32.600 -0.293 0.000 1.307 181 M HN 0.302 nan 8.290 nan 0.000 0.924 182 K N 0.040 120.475 120.400 0.058 0.000 2.502 182 K HA 0.909 5.229 4.320 -0.000 0.000 0.256 182 K C 0.498 177.236 176.600 0.231 0.000 1.053 182 K CA -0.458 55.912 56.287 0.138 0.000 1.002 182 K CB 1.648 34.192 32.500 0.073 0.000 1.384 182 K HN 0.323 nan 8.250 nan 0.000 0.537 183 G N 1.036 109.929 108.800 0.155 0.000 2.050 183 G HA2 0.110 4.070 3.960 -0.000 0.000 0.274 183 G HA3 0.110 4.070 3.960 -0.000 0.000 0.274 183 G C -1.646 173.304 174.900 0.084 0.000 1.733 183 G CA -0.789 44.375 45.100 0.105 0.000 0.905 183 G HN 0.249 nan 8.290 nan 0.000 0.728 184 K N 0.790 121.231 120.400 0.068 0.000 2.118 184 K HA 0.539 4.858 4.320 -0.000 0.000 0.254 184 K C -0.880 175.808 176.600 0.148 0.000 0.961 184 K CA -0.968 55.381 56.287 0.103 0.000 0.876 184 K CB 1.949 34.494 32.500 0.074 0.000 1.077 184 K HN 0.301 nan 8.250 nan 0.000 0.440 185 F N 4.326 124.298 119.950 0.036 0.000 2.508 185 F HA 0.179 4.706 4.527 -0.000 0.000 0.329 185 F C 0.866 176.729 175.800 0.104 0.000 1.198 185 F CA -0.455 57.593 58.000 0.079 0.000 1.268 185 F CB -0.680 38.388 39.000 0.114 0.000 1.584 185 F HN 0.541 nan 8.300 nan 0.000 0.570 186 L N 1.570 122.749 121.223 -0.074 0.000 2.012 186 L HA -0.272 4.068 4.340 -0.000 0.000 0.236 186 L C 1.483 178.289 176.870 -0.107 0.000 1.099 186 L CA 1.954 56.754 54.840 -0.067 0.000 0.821 186 L CB -0.659 41.364 42.059 -0.060 0.000 0.918 186 L HN 0.447 nan 8.230 nan 0.000 0.445 187 R N -1.278 119.102 120.500 -0.200 0.000 2.885 187 R HA 0.531 4.870 4.340 -0.000 0.000 0.260 187 R C -1.172 174.921 176.300 -0.344 0.000 1.107 187 R CA -1.088 54.910 56.100 -0.169 0.000 0.978 187 R CB 1.046 31.314 30.300 -0.053 0.000 1.227 187 R HN -0.142 nan 8.270 nan 0.000 0.473 188 L N 3.410 124.525 121.223 -0.179 0.000 2.410 188 L HA 0.282 4.622 4.340 -0.000 0.000 0.273 188 L C -1.893 174.804 176.870 -0.289 0.000 1.144 188 L CA -1.597 53.154 54.840 -0.149 0.000 0.863 188 L CB 0.285 42.338 42.059 -0.011 0.000 1.140 188 L HN 0.593 nan 8.230 nan 0.000 0.463 189 P HA -0.036 nan 4.420 nan 0.000 0.271 189 P C -1.025 175.989 177.300 -0.477 0.000 1.228 189 P CA -0.085 62.406 63.100 -1.015 0.000 0.797 189 P CB 0.725 31.445 31.700 -1.633 0.000 0.914 190 D N -1.706 118.455 120.400 -0.398 0.000 2.450 190 D HA 0.274 4.914 4.640 -0.000 0.000 0.238 190 D C 1.273 177.481 176.300 -0.155 0.000 1.020 190 D CA -0.702 53.183 54.000 -0.193 0.000 1.010 190 D CB 1.339 42.080 40.800 -0.098 0.000 1.342 190 D HN 0.019 nan 8.370 nan 0.000 0.530 191 R N 0.753 121.204 120.500 -0.082 0.000 2.179 191 R HA -0.254 4.086 4.340 -0.000 0.000 0.238 191 R C 1.375 177.657 176.300 -0.032 0.000 1.119 191 R CA 2.383 58.457 56.100 -0.044 0.000 0.915 191 R CB -0.568 29.723 30.300 -0.016 0.000 0.870 191 R HN 0.539 nan 8.270 nan 0.000 0.432 192 E N 0.501 120.692 120.200 -0.014 0.000 2.047 192 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 192 E C 1.835 178.449 176.600 0.023 0.000 0.987 192 E CA 1.478 57.886 56.400 0.012 0.000 0.799 192 E CB -0.366 29.348 29.700 0.024 0.000 0.752 192 E HN 0.413 nan 8.360 nan 0.000 0.449 193 D N 0.145 120.551 120.400 0.010 0.000 2.242 193 D HA -0.192 4.448 4.640 -0.000 0.000 0.190 193 D C 0.180 176.531 176.300 0.085 0.000 1.012 193 D CA 0.970 55.012 54.000 0.071 0.000 0.875 193 D CB -0.064 40.713 40.800 -0.039 0.000 0.922 193 D HN 0.110 nan 8.370 nan 0.000 0.448 194 L N 1.017 122.225 121.223 -0.026 0.000 2.295 194 L HA 0.287 4.627 4.340 -0.000 0.000 0.288 194 L C 0.314 177.228 176.870 0.074 0.000 1.079 194 L CA -0.184 54.680 54.840 0.039 0.000 0.830 194 L CB 0.501 42.554 42.059 -0.010 0.000 1.200 194 L HN -0.162 nan 8.230 nan 0.000 0.438 195 A N 5.814 128.700 122.820 0.110 0.000 2.922 195 A HA 0.494 4.814 4.320 -0.000 0.000 0.298 195 A C -0.155 177.491 177.584 0.104 0.000 1.588 195 A CA -0.363 51.732 52.037 0.097 0.000 1.288 195 A CB -0.306 18.755 19.000 0.103 0.000 1.130 195 A HN 0.516 nan 8.150 nan 0.000 0.557 196 L N 3.458 124.735 121.223 0.089 0.000 2.322 196 L HA 0.470 4.810 4.340 -0.000 0.000 0.279 196 L C -1.315 175.594 176.870 0.064 0.000 1.036 196 L CA -1.384 53.509 54.840 0.089 0.000 0.807 196 L CB 1.443 43.565 42.059 0.104 0.000 1.226 196 L HN 0.406 nan 8.230 nan 0.000 0.433 197 P HA 0.069 nan 4.420 nan 0.000 0.259 197 P C -0.543 176.767 177.300 0.017 0.000 1.480 197 P CA 0.272 63.387 63.100 0.024 0.000 0.842 197 P CB 0.166 31.869 31.700 0.004 0.000 1.513 198 V N 1.035 120.970 119.914 0.035 0.000 2.628 198 V HA 0.337 4.457 4.120 -0.000 0.000 0.306 198 V C 0.155 176.275 176.094 0.044 0.000 1.045 198 V CA -0.861 61.461 62.300 0.035 0.000 0.905 198 V CB 2.214 34.073 31.823 0.059 0.000 0.997 198 V HN 0.114 nan 8.190 nan 0.000 0.436 199 N N 3.249 121.970 118.700 0.035 0.000 2.425 199 N HA 0.190 4.930 4.740 -0.000 0.000 0.268 199 N C 0.956 176.504 175.510 0.063 0.000 0.991 199 N CA -0.434 52.641 53.050 0.041 0.000 0.931 199 N CB 1.943 40.444 38.487 0.024 0.000 1.130 199 N HN 0.793 nan 8.380 nan 0.000 0.493 200 E N 3.547 123.801 120.200 0.089 0.000 2.072 200 E HA -0.182 4.168 4.350 -0.000 0.000 0.190 200 E C 0.859 177.526 176.600 0.112 0.000 0.982 200 E CA 0.900 57.382 56.400 0.136 0.000 0.803 200 E CB -0.250 29.547 29.700 0.162 0.000 0.755 200 E HN 0.581 nan 8.360 nan 0.000 0.453 201 Q N 1.070 120.920 119.800 0.083 0.000 2.082 201 Q HA -0.158 4.182 4.340 -0.000 0.000 0.211 201 Q C 2.582 178.617 176.000 0.059 0.000 1.002 201 Q CA 1.352 57.197 55.803 0.071 0.000 0.868 201 Q CB -0.649 28.119 28.738 0.051 0.000 0.931 201 Q HN 0.383 nan 8.270 nan 0.000 0.414 202 L N -0.167 121.080 121.223 0.039 0.000 1.956 202 L HA -0.246 4.094 4.340 -0.000 0.000 0.216 202 L C 2.570 179.448 176.870 0.014 0.000 1.073 202 L CA 1.548 56.400 54.840 0.020 0.000 0.762 202 L CB -1.072 40.980 42.059 -0.011 0.000 0.889 202 L HN 0.101 nan 8.230 nan 0.000 0.433 203 V N 0.344 120.250 119.914 -0.013 0.000 2.250 203 V HA -0.386 3.734 4.120 -0.000 0.000 0.253 203 V C 2.354 178.380 176.094 -0.113 0.000 1.065 203 V CA 2.324 64.573 62.300 -0.085 0.000 1.039 203 V CB -0.535 31.285 31.823 -0.004 0.000 0.647 203 V HN 0.336 nan 8.190 nan 0.000 0.446 204 I N -0.221 120.361 120.570 0.021 0.000 2.069 204 I HA -0.326 3.844 4.170 -0.000 0.000 0.237 204 I C 2.632 178.793 176.117 0.073 0.000 1.053 204 I CA 2.157 63.529 61.300 0.121 0.000 1.311 204 I CB -0.594 37.538 38.000 0.219 0.000 1.030 204 I HN 0.394 nan 8.210 nan 0.000 0.398 205 E N 0.089 120.331 120.200 0.071 0.000 2.233 205 E HA -0.296 4.054 4.350 -0.000 0.000 0.199 205 E C 1.997 178.623 176.600 0.044 0.000 1.004 205 E CA 1.538 57.974 56.400 0.060 0.000 0.819 205 E CB -0.297 29.438 29.700 0.057 0.000 0.738 205 E HN 0.498 nan 8.360 nan 0.000 0.478 206 F N -0.106 119.757 119.950 -0.145 0.000 2.234 206 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 206 F C 1.350 177.043 175.800 -0.178 0.000 1.087 206 F CA 1.158 59.035 58.000 -0.205 0.000 1.340 206 F CB -0.023 38.734 39.000 -0.404 0.000 1.031 206 F HN -0.029 nan 8.300 nan 0.000 0.500 207 Y N -0.615 119.529 120.300 -0.261 0.000 2.495 207 Y HA 0.087 4.637 4.550 -0.000 0.000 0.293 207 Y C 1.828 177.628 175.900 -0.166 0.000 1.186 207 Y CA -0.171 57.718 58.100 -0.351 0.000 1.266 207 Y CB 0.059 38.171 38.460 -0.580 0.000 1.101 207 Y HN 0.011 nan 8.280 nan 0.000 0.517 208 S N -0.857 114.847 115.700 0.007 0.000 2.497 208 S HA 0.068 4.538 4.470 -0.000 0.000 0.218 208 S C 1.096 175.680 174.600 -0.027 0.000 1.023 208 S CA -0.316 57.898 58.200 0.022 0.000 0.913 208 S CB 0.289 63.512 63.200 0.038 0.000 0.800 208 S HN 0.332 nan 8.310 nan 0.000 0.505 209 R N 0.000 120.452 120.500 -0.080 0.000 2.786 209 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 209 R CA 0.000 56.046 56.100 -0.089 0.000 0.921 209 R CB 0.000 30.225 30.300 -0.124 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535