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 1cyq_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALTNAQILAV IDSWEETVGQ FPVITHHVPL GGGLQGTLHC YEIPLAAPYG DATA SEQUENCE VGFAKNGPTR WQYKRTINQV VHRWGSHTVP FLLEPDNING KTCTASALCH DATA SEQUENCE NTRCHNPLHL CWESLDDNKG RNWCPGPNGG CVHAVVCLRQ GPLYGPGATV DATA SEQUENCE AGPQQRGSHF VV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.611 177.584 0.046 0.000 1.274 2 A CA 0.000 52.081 52.037 0.073 0.000 0.836 2 A CB 0.000 19.078 19.000 0.130 0.000 0.831 3 L N 2.695 123.930 121.223 0.021 0.000 2.525 3 L HA 0.285 4.621 4.340 -0.006 0.000 0.278 3 L C 1.264 178.130 176.870 -0.008 0.000 1.218 3 L CA 0.411 55.237 54.840 -0.023 0.000 0.878 3 L CB 0.353 42.355 42.059 -0.094 0.000 1.127 3 L HN 0.860 nan 8.230 nan 0.000 0.492 4 T N -1.236 113.312 114.554 -0.010 0.000 2.788 4 T HA -0.004 4.342 4.350 -0.006 0.000 0.287 4 T C 1.152 175.838 174.700 -0.024 0.000 1.007 4 T CA -0.550 61.544 62.100 -0.010 0.000 1.005 4 T CB 0.877 69.740 68.868 -0.008 0.000 1.012 4 T HN 0.652 nan 8.240 nan 0.000 0.530 5 N N 0.827 119.513 118.700 -0.023 0.000 2.094 5 N HA -0.207 4.529 4.740 -0.006 0.000 0.191 5 N C 2.093 177.575 175.510 -0.048 0.000 1.023 5 N CA 1.790 54.818 53.050 -0.036 0.000 0.857 5 N CB -0.761 37.708 38.487 -0.029 0.000 1.013 5 N HN 0.812 nan 8.380 nan 0.000 0.426 6 A N 0.841 123.639 122.820 -0.036 0.000 1.933 6 A HA -0.156 4.160 4.320 -0.006 0.000 0.218 6 A C 2.202 179.760 177.584 -0.043 0.000 1.175 6 A CA 1.320 53.334 52.037 -0.038 0.000 0.628 6 A CB -0.555 18.430 19.000 -0.025 0.000 0.814 6 A HN 0.519 nan 8.150 nan 0.000 0.444 7 Q N -0.722 119.054 119.800 -0.039 0.000 2.119 7 Q HA -0.081 4.256 4.340 -0.006 0.000 0.201 7 Q C 1.955 177.914 176.000 -0.069 0.000 0.972 7 Q CA 1.048 56.827 55.803 -0.041 0.000 0.847 7 Q CB -0.217 28.502 28.738 -0.031 0.000 0.903 7 Q HN 0.580 nan 8.270 nan 0.000 0.433 8 I N 0.842 121.359 120.570 -0.089 0.000 2.226 8 I HA -0.248 3.919 4.170 -0.006 0.000 0.245 8 I C 2.247 178.257 176.117 -0.178 0.000 1.100 8 I CA 1.361 62.571 61.300 -0.150 0.000 1.374 8 I CB -0.955 36.961 38.000 -0.141 0.000 1.057 8 I HN 0.283 nan 8.210 nan 0.000 0.413 9 L N 0.597 121.741 121.223 -0.131 0.000 2.079 9 L HA -0.202 4.134 4.340 -0.006 0.000 0.210 9 L C 2.749 179.554 176.870 -0.108 0.000 1.081 9 L CA 1.368 56.132 54.840 -0.126 0.000 0.752 9 L CB -0.624 41.380 42.059 -0.091 0.000 0.896 9 L HN 0.198 nan 8.230 nan 0.000 0.433 10 A N -0.630 122.143 122.820 -0.080 0.000 1.930 10 A HA -0.122 4.195 4.320 -0.006 0.000 0.217 10 A C 2.296 179.855 177.584 -0.043 0.000 1.175 10 A CA 1.486 53.494 52.037 -0.049 0.000 0.627 10 A CB -0.623 18.361 19.000 -0.027 0.000 0.815 10 A HN 0.209 nan 8.150 nan 0.000 0.443 11 V N 0.102 119.965 119.914 -0.085 0.000 2.427 11 V HA -0.218 3.898 4.120 -0.006 0.000 0.248 11 V C 2.367 178.387 176.094 -0.123 0.000 1.051 11 V CA 1.814 64.063 62.300 -0.085 0.000 1.048 11 V CB -0.575 31.087 31.823 -0.269 0.000 0.666 11 V HN 0.570 nan 8.190 nan 0.000 0.456 12 I N 0.036 120.471 120.570 -0.225 0.000 2.315 12 I HA -0.202 3.965 4.170 -0.006 0.000 0.248 12 I C 2.218 178.287 176.117 -0.081 0.000 1.117 12 I CA 1.406 62.554 61.300 -0.252 0.000 1.404 12 I CB -0.410 37.401 38.000 -0.315 0.000 1.071 12 I HN 0.311 nan 8.210 nan 0.000 0.419 13 D N 0.469 120.830 120.400 -0.065 0.000 2.117 13 D HA -0.140 4.496 4.640 -0.006 0.000 0.198 13 D C 2.408 178.707 176.300 -0.002 0.000 0.982 13 D CA 1.818 55.797 54.000 -0.036 0.000 0.828 13 D CB -0.168 40.607 40.800 -0.041 0.000 0.967 13 D HN 0.341 nan 8.370 nan 0.000 0.464 14 S N -0.754 114.969 115.700 0.038 0.000 2.406 14 S HA -0.150 4.316 4.470 -0.006 0.000 0.228 14 S C 2.036 176.688 174.600 0.086 0.000 1.020 14 S CA 0.458 58.707 58.200 0.082 0.000 0.965 14 S CB -0.872 62.416 63.200 0.147 0.000 0.798 14 S HN 0.478 nan 8.310 nan 0.000 0.488 15 W N 2.459 123.639 121.300 -0.201 0.000 2.379 15 W HA 0.003 4.660 4.660 -0.006 0.000 0.307 15 W C 2.118 178.438 176.519 -0.332 0.000 1.200 15 W CA 1.600 58.652 57.345 -0.488 0.000 1.297 15 W CB -0.188 28.816 29.460 -0.760 0.000 1.140 15 W HN 0.312 nan 8.180 nan 0.000 0.507 16 E N -0.084 120.130 120.200 0.024 0.000 2.077 16 E HA -0.267 4.080 4.350 -0.006 0.000 0.193 16 E C 2.058 178.476 176.600 -0.302 0.000 0.989 16 E CA 1.431 57.729 56.400 -0.171 0.000 0.800 16 E CB -0.405 29.267 29.700 -0.046 0.000 0.746 16 E HN 0.415 nan 8.360 nan 0.000 0.452 17 E N 0.072 120.161 120.200 -0.186 0.000 2.085 17 E HA -0.167 4.179 4.350 -0.006 0.000 0.194 17 E C 2.023 178.492 176.600 -0.219 0.000 0.994 17 E CA 1.464 57.768 56.400 -0.160 0.000 0.801 17 E CB 0.095 29.750 29.700 -0.075 0.000 0.743 17 E HN 0.194 nan 8.360 nan 0.000 0.453 18 T N 0.397 114.801 114.554 -0.250 0.000 2.770 18 T HA -0.082 4.264 4.350 -0.006 0.000 0.263 18 T C 2.041 176.297 174.700 -0.741 0.000 1.039 18 T CA 0.994 62.927 62.100 -0.279 0.000 1.142 18 T CB -0.156 68.694 68.868 -0.031 0.000 0.868 18 T HN -0.012 nan 8.240 nan 0.000 0.435 19 V N 1.631 120.857 119.914 -1.147 0.000 2.407 19 V HA -0.094 4.022 4.120 -0.006 0.000 0.248 19 V C 2.857 178.319 176.094 -1.052 0.000 1.055 19 V CA 1.880 63.068 62.300 -1.854 0.000 1.049 19 V CB -1.323 29.488 31.823 -1.687 0.000 0.662 19 V HN 0.610 nan 8.190 nan 0.000 0.455 20 G N -1.002 107.412 108.800 -0.644 0.000 2.479 20 G HA2 -0.253 3.704 3.960 -0.006 0.000 0.220 20 G HA3 -0.253 3.704 3.960 -0.006 0.000 0.220 20 G C 1.382 176.231 174.900 -0.084 0.000 1.115 20 G CA 0.533 45.433 45.100 -0.334 0.000 0.757 20 G HN 0.590 nan 8.290 nan 0.000 0.560 21 Q N -0.654 119.044 119.800 -0.170 0.000 2.360 21 Q HA 0.257 4.594 4.340 -0.006 0.000 0.202 21 Q C 0.125 176.192 176.000 0.110 0.000 0.915 21 Q CA -0.491 55.299 55.803 -0.023 0.000 0.943 21 Q CB 0.249 28.968 28.738 -0.031 0.000 1.064 21 Q HN 0.511 nan 8.270 nan 0.000 0.511 22 F N 2.100 122.007 119.950 -0.071 0.000 2.496 22 F HA 0.136 4.659 4.527 -0.007 0.000 0.344 22 F C -1.646 174.087 175.800 -0.111 0.000 1.155 22 F CA -2.642 55.288 58.000 -0.117 0.000 1.302 22 F CB 0.282 39.191 39.000 -0.153 0.000 1.159 22 F HN -0.101 nan 8.300 nan 0.000 0.595 23 P HA -0.030 nan 4.420 nan 0.000 0.262 23 P C -0.930 176.279 177.300 -0.152 0.000 1.182 23 P CA 0.093 63.156 63.100 -0.062 0.000 0.761 23 P CB 0.425 32.080 31.700 -0.075 0.000 0.795 24 V N 5.389 125.141 119.914 -0.271 0.000 2.333 24 V HA 0.248 4.364 4.120 -0.006 0.000 0.274 24 V C 0.359 176.288 176.094 -0.274 0.000 1.028 24 V CA -0.435 61.579 62.300 -0.476 0.000 0.851 24 V CB 0.562 31.984 31.823 -0.668 0.000 1.000 24 V HN 0.354 nan 8.190 nan 0.000 0.456 25 I N 3.647 124.078 120.570 -0.233 0.000 2.359 25 I HA 0.351 4.518 4.170 -0.006 0.000 0.294 25 I C 0.592 176.476 176.117 -0.388 0.000 0.987 25 I CA -0.107 61.023 61.300 -0.282 0.000 1.225 25 I CB 1.594 39.426 38.000 -0.281 0.000 1.366 25 I HN 0.471 nan 8.210 nan 0.000 0.466 26 T N 6.102 120.436 114.554 -0.367 0.000 2.743 26 T HA 0.332 4.678 4.350 -0.006 0.000 0.293 26 T C -0.101 174.256 174.700 -0.571 0.000 0.945 26 T CA -0.200 61.682 62.100 -0.364 0.000 1.030 26 T CB 0.142 68.908 68.868 -0.170 0.000 0.912 26 T HN 0.297 nan 8.240 nan 0.000 0.483 27 H N 2.541 121.430 119.070 -0.300 0.000 2.529 27 H HA 0.298 4.850 4.556 -0.006 0.000 0.348 27 H C -0.446 174.664 175.328 -0.364 0.000 1.079 27 H CA -0.569 55.338 56.048 -0.235 0.000 1.198 27 H CB 1.077 30.776 29.762 -0.106 0.000 1.521 27 H HN 0.653 nan 8.280 nan 0.000 0.514 28 H N 1.339 120.448 119.070 0.066 0.000 2.604 28 H HA 0.374 4.932 4.556 0.003 0.000 0.306 28 H C 0.252 175.592 175.328 0.021 0.000 1.075 28 H CA -0.537 55.522 56.048 0.018 0.000 1.357 28 H CB 1.093 30.861 29.762 0.011 0.000 1.426 28 H HN 0.378 nan 8.280 nan 0.000 0.470 29 V N 1.419 121.378 119.914 0.074 0.000 3.040 29 V HA 0.658 4.774 4.120 -0.006 0.000 0.312 29 V C -2.792 173.314 176.094 0.021 0.000 1.115 29 V CA -2.929 59.389 62.300 0.031 0.000 0.998 29 V CB 2.558 34.374 31.823 -0.011 0.000 1.042 29 V HN 0.532 nan 8.190 nan 0.000 0.433 30 P HA 0.391 nan 4.420 nan 0.000 0.280 30 P C 0.053 177.338 177.300 -0.025 0.000 1.244 30 P CA -0.110 62.987 63.100 -0.005 0.000 0.784 30 P CB 1.427 33.123 31.700 -0.006 0.000 0.913 31 L N 1.419 122.627 121.223 -0.025 0.000 2.664 31 L HA 0.404 4.741 4.340 -0.006 0.000 0.233 31 L C 1.138 177.971 176.870 -0.063 0.000 1.113 31 L CA 0.285 55.103 54.840 -0.036 0.000 0.896 31 L CB -0.247 41.801 42.059 -0.017 0.000 1.163 31 L HN 0.680 nan 8.230 nan 0.000 0.497 32 G N -0.759 107.996 108.800 -0.075 0.000 2.629 32 G HA2 0.198 4.154 3.960 -0.006 0.000 0.686 32 G HA3 0.198 4.154 3.960 -0.006 0.000 0.686 32 G C 0.418 175.282 174.900 -0.059 0.000 1.232 32 G CA -0.489 44.542 45.100 -0.115 0.000 0.803 32 G HN 0.468 nan 8.290 nan 0.000 0.638 33 G N -0.854 107.917 108.800 -0.048 0.000 2.249 33 G HA2 0.353 4.309 3.960 -0.006 0.000 0.273 33 G HA3 0.353 4.309 3.960 -0.006 0.000 0.273 33 G C 2.209 177.108 174.900 -0.001 0.000 1.036 33 G CA 1.139 46.230 45.100 -0.015 0.000 0.824 33 G HN 3.083 nan 8.290 nan 0.000 0.504 34 G N -1.858 106.944 108.800 0.004 0.000 2.166 34 G HA2 -0.272 3.684 3.960 -0.006 0.000 0.260 34 G HA3 -0.272 3.684 3.960 -0.006 0.000 0.260 34 G C 0.454 175.359 174.900 0.008 0.000 0.986 34 G CA 0.832 45.939 45.100 0.012 0.000 0.683 34 G HN 1.342 nan 8.290 nan 0.000 0.527 35 L N 0.122 121.346 121.223 0.002 0.000 2.334 35 L HA 0.501 4.838 4.340 -0.006 0.000 0.277 35 L C 0.445 177.321 176.870 0.010 0.000 1.075 35 L CA -0.756 54.087 54.840 0.006 0.000 0.804 35 L CB 1.325 43.386 42.059 0.003 0.000 1.174 35 L HN 0.077 nan 8.230 nan 0.000 0.438 36 Q N 1.517 121.329 119.800 0.020 0.000 2.312 36 Q HA 0.567 4.903 4.340 -0.006 0.000 0.263 36 Q C -0.203 175.824 176.000 0.046 0.000 0.995 36 Q CA -0.380 55.444 55.803 0.035 0.000 0.853 36 Q CB 2.574 31.338 28.738 0.043 0.000 1.300 36 Q HN 0.838 nan 8.270 nan 0.000 0.448 37 G N 0.404 109.231 108.800 0.045 0.000 3.042 37 G HA2 0.696 4.652 3.960 -0.006 0.000 0.278 37 G HA3 0.696 4.652 3.960 -0.006 0.000 0.278 37 G C -1.100 173.812 174.900 0.020 0.000 1.371 37 G CA -0.369 44.751 45.100 0.034 0.000 1.009 37 G HN 0.405 nan 8.290 nan 0.000 0.523 38 T N 0.313 114.845 114.554 -0.037 0.000 2.848 38 T HA 0.573 4.919 4.350 -0.006 0.000 0.285 38 T C -1.293 173.258 174.700 -0.249 0.000 0.995 38 T CA -0.283 61.707 62.100 -0.184 0.000 0.970 38 T CB 1.625 70.385 68.868 -0.180 0.000 0.976 38 T HN 0.212 nan 8.240 nan 0.000 0.441 39 L N 3.065 124.094 121.223 -0.322 0.000 2.386 39 L HA 0.497 4.833 4.340 -0.006 0.000 0.271 39 L C -0.849 175.853 176.870 -0.280 0.000 0.993 39 L CA -0.719 54.008 54.840 -0.187 0.000 0.819 39 L CB 1.536 43.541 42.059 -0.091 0.000 1.294 39 L HN 0.726 nan 8.230 nan 0.000 0.414 40 H N 1.523 120.752 119.070 0.264 0.000 2.673 40 H HA 0.452 5.004 4.556 -0.008 0.000 0.293 40 H C -0.662 174.772 175.328 0.177 0.000 1.065 40 H CA -0.423 55.697 56.048 0.118 0.000 1.236 40 H CB 0.837 30.618 29.762 0.031 0.000 1.389 40 H HN 0.478 nan 8.280 nan 0.000 0.481 41 C N 3.278 122.731 119.300 0.256 0.000 2.388 41 C HA 0.223 4.679 4.460 -0.006 0.000 0.362 41 C C -0.187 174.852 174.990 0.081 0.000 1.266 41 C CA -0.757 58.423 59.018 0.271 0.000 2.028 41 C CB -0.821 27.146 27.740 0.377 0.000 2.440 41 C HN 0.729 nan 8.230 nan 0.000 0.547 42 Y N 1.850 122.184 120.300 0.056 0.000 2.594 42 Y HA 0.295 4.842 4.550 -0.005 0.000 0.342 42 Y C 0.767 176.772 175.900 0.176 0.000 1.010 42 Y CA -0.104 58.041 58.100 0.075 0.000 1.270 42 Y CB 0.016 38.455 38.460 -0.035 0.000 1.125 42 Y HN 0.640 nan 8.280 nan 0.000 0.513 43 E N 3.520 123.815 120.200 0.158 0.000 2.200 43 E HA 0.238 4.584 4.350 -0.006 0.000 0.283 43 E C -0.390 176.002 176.600 -0.347 0.000 1.015 43 E CA -0.662 55.746 56.400 0.014 0.000 0.819 43 E CB 1.850 31.559 29.700 0.015 0.000 1.081 43 E HN 0.569 nan 8.360 nan 0.000 0.397 44 I N 4.606 124.806 120.570 -0.616 0.000 2.648 44 I HA 0.050 4.217 4.170 -0.006 0.000 0.284 44 I C -2.126 173.618 176.117 -0.622 0.000 1.153 44 I CA -1.844 58.721 61.300 -1.225 0.000 1.426 44 I CB 0.741 37.890 38.000 -1.418 0.000 1.381 44 I HN 0.306 nan 8.210 nan 0.000 0.571 45 P HA -0.026 nan 4.420 nan 0.000 0.269 45 P C 0.460 177.795 177.300 0.058 0.000 1.217 45 P CA 0.060 63.051 63.100 -0.182 0.000 0.783 45 P CB 0.494 32.071 31.700 -0.205 0.000 0.898 46 L N -0.204 121.064 121.223 0.076 0.000 2.313 46 L HA 0.103 4.439 4.340 -0.006 0.000 0.214 46 L C 1.054 178.082 176.870 0.263 0.000 1.119 46 L CA 0.904 55.853 54.840 0.183 0.000 0.809 46 L CB -0.295 41.826 42.059 0.103 0.000 0.933 46 L HN 0.418 nan 8.230 nan 0.000 0.449 47 A N -0.968 121.918 122.820 0.109 0.000 2.594 47 A HA 0.758 5.074 4.320 -0.006 0.000 0.291 47 A C -0.690 176.553 177.584 -0.568 0.000 1.105 47 A CA -0.294 51.723 52.037 -0.033 0.000 0.694 47 A CB 0.806 19.793 19.000 -0.022 0.000 1.291 47 A HN -0.015 nan 8.150 nan 0.000 0.410 48 A N 1.644 124.018 122.820 -0.743 0.000 2.483 48 A HA 0.571 4.887 4.320 -0.006 0.000 0.238 48 A C -1.751 175.590 177.584 -0.405 0.000 1.070 48 A CA -0.489 51.041 52.037 -0.846 0.000 0.770 48 A CB -0.873 17.901 19.000 -0.377 0.000 1.008 48 A HN 0.666 nan 8.150 nan 0.000 0.497 49 P HA 0.359 nan 4.420 nan 0.000 0.277 49 P C -0.634 176.411 177.300 -0.425 0.000 1.240 49 P CA -0.067 62.841 63.100 -0.320 0.000 0.798 49 P CB 0.399 32.034 31.700 -0.109 0.000 0.979 50 Y N 0.343 120.640 120.300 -0.005 0.000 2.503 50 Y HA 0.422 4.968 4.550 -0.007 0.000 0.277 50 Y C 1.614 177.439 175.900 -0.126 0.000 1.102 50 Y CA 0.981 58.997 58.100 -0.141 0.000 1.261 50 Y CB 0.012 38.410 38.460 -0.102 0.000 1.096 50 Y HN 0.701 nan 8.280 nan 0.000 0.546 51 G N -0.841 108.100 108.800 0.235 0.000 2.337 51 G HA2 0.147 4.103 3.960 -0.006 0.000 0.310 51 G HA3 0.147 4.103 3.960 -0.006 0.000 0.310 51 G C -1.646 173.510 174.900 0.427 0.000 1.534 51 G CA -1.167 44.124 45.100 0.319 0.000 0.982 51 G HN -0.152 nan 8.290 nan 0.000 0.672 52 V N 1.618 121.732 119.914 0.334 0.000 2.509 52 V HA 0.371 4.487 4.120 -0.006 0.000 0.297 52 V C 1.872 178.165 176.094 0.332 0.000 1.014 52 V CA 2.364 64.825 62.300 0.268 0.000 1.127 52 V CB 0.387 32.317 31.823 0.178 0.000 0.925 52 V HN 2.718 nan 8.190 nan 0.000 0.480 53 G N 4.568 113.465 108.800 0.161 0.000 2.195 53 G HA2 -0.253 3.704 3.960 -0.006 0.000 0.246 53 G HA3 -0.253 3.704 3.960 -0.006 0.000 0.246 53 G C -0.118 174.740 174.900 -0.070 0.000 0.984 53 G CA -0.167 44.865 45.100 -0.114 0.000 0.633 53 G HN 0.534 nan 8.290 nan 0.000 0.525 54 F N 1.565 121.681 119.950 0.277 0.000 2.421 54 F HA 0.748 5.272 4.527 -0.005 0.000 0.337 54 F C 0.562 176.536 175.800 0.288 0.000 1.105 54 F CA 0.022 58.203 58.000 0.302 0.000 1.049 54 F CB 2.176 41.332 39.000 0.260 0.000 1.139 54 F HN 0.418 nan 8.300 nan 0.000 0.479 55 A N 3.267 126.343 122.820 0.427 0.000 2.520 55 A HA 0.555 4.871 4.320 -0.006 0.000 0.298 55 A C -1.263 176.455 177.584 0.223 0.000 1.051 55 A CA -0.975 51.260 52.037 0.331 0.000 0.690 55 A CB 1.614 20.755 19.000 0.235 0.000 1.281 55 A HN 0.693 nan 8.150 nan 0.000 0.402 56 K N 1.664 122.120 120.400 0.094 0.000 2.276 56 K HA 0.196 4.512 4.320 -0.006 0.000 0.285 56 K C -0.015 176.552 176.600 -0.056 0.000 1.062 56 K CA -0.338 55.895 56.287 -0.090 0.000 0.918 56 K CB 0.429 32.825 32.500 -0.173 0.000 1.055 56 K HN 0.757 nan 8.250 nan 0.000 0.477 57 N N 2.936 121.566 118.700 -0.116 0.000 2.205 57 N HA 0.120 4.856 4.740 -0.006 0.000 0.201 57 N C 0.083 175.527 175.510 -0.110 0.000 1.128 57 N CA -0.265 52.748 53.050 -0.063 0.000 0.867 57 N CB 1.132 39.612 38.487 -0.012 0.000 0.996 57 N HN 0.553 nan 8.380 nan 0.000 0.503 58 G N 0.183 108.851 108.800 -0.219 0.000 2.576 58 G HA2 0.389 4.346 3.960 -0.006 0.000 0.290 58 G HA3 0.389 4.346 3.960 -0.006 0.000 0.290 58 G C -2.481 172.245 174.900 -0.291 0.000 1.442 58 G CA -0.906 44.073 45.100 -0.201 0.000 0.792 58 G HN -0.272 nan 8.290 nan 0.000 0.491 59 P HA -0.114 nan 4.420 nan 0.000 0.217 59 P C 1.264 178.402 177.300 -0.270 0.000 1.158 59 P CA 2.645 65.653 63.100 -0.153 0.000 0.887 59 P CB 0.136 31.788 31.700 -0.080 0.000 0.792 60 T N -5.095 109.220 114.554 -0.398 0.000 3.633 60 T HA 0.376 4.722 4.350 -0.006 0.000 0.278 60 T C 0.042 174.203 174.700 -0.898 0.000 0.991 60 T CA -0.684 61.046 62.100 -0.616 0.000 1.036 60 T CB 0.101 68.897 68.868 -0.121 0.000 1.148 60 T HN -0.188 nan 8.240 nan 0.000 0.501 61 R N 0.898 120.741 120.500 -1.095 0.000 2.628 61 R HA 0.619 4.955 4.340 -0.006 0.000 0.288 61 R C -1.281 174.556 176.300 -0.772 0.000 0.980 61 R CA -0.503 55.228 56.100 -0.615 0.000 0.891 61 R CB 1.799 31.957 30.300 -0.236 0.000 1.188 61 R HN 0.424 nan 8.270 nan 0.000 0.450 62 W N 1.076 122.460 121.300 0.140 0.000 3.032 62 W HA 0.469 5.126 4.660 -0.006 0.000 0.341 62 W C -0.345 176.307 176.519 0.222 0.000 1.202 62 W CA -0.588 56.834 57.345 0.128 0.000 1.132 62 W CB 1.915 31.443 29.460 0.114 0.000 1.465 62 W HN 0.298 nan 8.180 nan 0.000 0.576 63 Q N 0.395 120.474 119.800 0.465 0.000 2.423 63 Q HA 0.356 4.693 4.340 -0.006 0.000 0.278 63 Q C -1.851 174.363 176.000 0.356 0.000 1.097 63 Q CA -0.988 55.039 55.803 0.372 0.000 0.809 63 Q CB 3.688 32.558 28.738 0.220 0.000 1.391 63 Q HN 0.333 nan 8.270 nan 0.000 0.428 64 Y N 1.469 121.868 120.300 0.165 0.000 2.352 64 Y HA 0.460 5.007 4.550 -0.006 0.000 0.339 64 Y C -1.119 174.885 175.900 0.174 0.000 0.992 64 Y CA -0.529 57.548 58.100 -0.039 0.000 1.100 64 Y CB 1.187 39.628 38.460 -0.032 0.000 1.192 64 Y HN 0.370 nan 8.280 nan 0.000 0.458 65 K N 6.131 126.296 120.400 -0.392 0.000 2.378 65 K HA 0.592 4.909 4.320 -0.006 0.000 0.252 65 K C -1.317 175.081 176.600 -0.337 0.000 0.931 65 K CA -0.848 55.289 56.287 -0.251 0.000 0.794 65 K CB 1.122 33.533 32.500 -0.149 0.000 1.181 65 K HN 0.704 nan 8.250 nan 0.000 0.425 66 R N 1.687 122.133 120.500 -0.090 0.000 2.621 66 R HA 0.321 4.658 4.340 -0.006 0.000 0.284 66 R C -1.178 175.158 176.300 0.059 0.000 0.998 66 R CA -0.749 55.347 56.100 -0.007 0.000 0.895 66 R CB 2.236 32.619 30.300 0.139 0.000 1.195 66 R HN 0.616 nan 8.270 nan 0.000 0.450 67 T N 3.742 118.319 114.554 0.039 0.000 2.756 67 T HA 0.556 4.903 4.350 -0.006 0.000 0.290 67 T C 0.287 175.040 174.700 0.088 0.000 0.985 67 T CA -0.325 61.807 62.100 0.052 0.000 0.955 67 T CB 0.587 69.459 68.868 0.007 0.000 0.930 67 T HN 0.308 nan 8.240 nan 0.000 0.451 68 I N 3.939 124.600 120.570 0.151 0.000 2.410 68 I HA 0.316 4.483 4.170 -0.006 0.000 0.286 68 I C -0.041 176.137 176.117 0.102 0.000 1.009 68 I CA -0.754 60.619 61.300 0.123 0.000 1.111 68 I CB 1.175 39.252 38.000 0.128 0.000 1.262 68 I HN 0.525 nan 8.210 nan 0.000 0.443 69 N N 6.530 125.266 118.700 0.060 0.000 2.714 69 N HA -0.221 4.515 4.740 -0.006 0.000 0.253 69 N C 0.337 175.867 175.510 0.033 0.000 1.024 69 N CA 0.972 54.047 53.050 0.043 0.000 0.726 69 N CB -0.692 37.823 38.487 0.047 0.000 0.908 69 N HN 0.829 nan 8.380 nan 0.000 0.542 70 Q N -4.521 115.293 119.800 0.023 0.000 2.282 70 Q HA -0.247 4.089 4.340 -0.006 0.000 0.182 70 Q C 0.038 176.027 176.000 -0.017 0.000 0.609 70 Q CA 1.642 57.446 55.803 0.003 0.000 1.397 70 Q CB -1.381 27.357 28.738 -0.001 0.000 1.458 70 Q HN 0.470 nan 8.270 nan 0.000 0.852 71 V N 0.366 120.274 119.914 -0.011 0.000 2.398 71 V HA 0.501 4.617 4.120 -0.006 0.000 0.286 71 V C 0.144 176.145 176.094 -0.153 0.000 1.026 71 V CA -0.592 61.651 62.300 -0.096 0.000 0.868 71 V CB 1.813 33.567 31.823 -0.114 0.000 0.982 71 V HN 0.053 nan 8.190 nan 0.000 0.443 72 V N 8.107 127.892 119.914 -0.214 0.000 2.508 72 V HA 0.380 4.497 4.120 -0.006 0.000 0.281 72 V C 0.218 176.053 176.094 -0.431 0.000 1.041 72 V CA -0.086 62.083 62.300 -0.217 0.000 1.016 72 V CB 0.260 31.985 31.823 -0.163 0.000 0.984 72 V HN 0.905 nan 8.190 nan 0.000 0.478 73 H N 4.939 123.841 119.070 -0.279 0.000 2.572 73 H HA 0.659 5.211 4.556 -0.006 0.000 0.359 73 H C -0.310 174.519 175.328 -0.832 0.000 1.134 73 H CA -0.737 54.962 56.048 -0.583 0.000 1.187 73 H CB 2.417 31.806 29.762 -0.622 0.000 1.597 73 H HN 0.534 nan 8.280 nan 0.000 0.524 74 R N 2.179 122.156 120.500 -0.871 0.000 2.673 74 R HA 0.330 4.667 4.340 -0.006 0.000 0.281 74 R C -1.508 174.407 176.300 -0.643 0.000 0.991 74 R CA -0.585 55.167 56.100 -0.581 0.000 0.896 74 R CB 2.173 32.324 30.300 -0.248 0.000 1.201 74 R HN 0.522 nan 8.270 nan 0.000 0.457 75 W N 1.404 122.769 121.300 0.109 0.000 3.031 75 W HA 0.396 5.053 4.660 -0.006 0.000 0.337 75 W C 0.002 176.628 176.519 0.177 0.000 1.187 75 W CA -1.435 55.987 57.345 0.128 0.000 1.166 75 W CB 1.701 31.217 29.460 0.093 0.000 1.437 75 W HN 0.801 nan 8.180 nan 0.000 0.551 76 G N 0.701 109.757 108.800 0.426 0.000 2.432 76 G HA2 0.158 4.114 3.960 -0.006 0.000 0.239 76 G HA3 0.158 4.114 3.960 -0.006 0.000 0.239 76 G C 1.042 176.208 174.900 0.443 0.000 1.291 76 G CA 0.323 45.657 45.100 0.389 0.000 0.863 76 G HN 0.502 nan 8.290 nan 0.000 0.560 77 S N 1.149 117.158 115.700 0.515 0.000 2.419 77 S HA -0.186 4.280 4.470 -0.006 0.000 0.235 77 S C 1.590 176.537 174.600 0.578 0.000 1.019 77 S CA 1.654 60.246 58.200 0.655 0.000 0.982 77 S CB -0.375 63.346 63.200 0.869 0.000 0.789 77 S HN 0.727 nan 8.310 nan 0.000 0.490 78 H N 0.928 120.303 119.070 0.509 0.000 2.553 78 H HA 0.185 4.737 4.556 -0.006 0.000 0.265 78 H C 2.312 177.740 175.328 0.166 0.000 0.964 78 H CA 1.044 57.290 56.048 0.330 0.000 1.156 78 H CB 0.205 30.117 29.762 0.250 0.000 1.411 78 H HN 0.705 nan 8.280 nan 0.000 0.558 79 T N -2.453 112.232 114.554 0.218 0.000 3.067 79 T HA -0.035 4.311 4.350 -0.006 0.000 0.257 79 T C 2.068 176.503 174.700 -0.442 0.000 1.105 79 T CA 0.452 62.583 62.100 0.051 0.000 1.104 79 T CB -0.563 68.452 68.868 0.244 0.000 0.925 79 T HN 0.075 nan 8.240 nan 0.000 0.498 80 V N 2.993 122.471 119.914 -0.726 0.000 2.324 80 V HA -0.110 4.006 4.120 -0.006 0.000 0.250 80 V C -0.158 175.212 176.094 -1.207 0.000 1.060 80 V CA 2.045 63.651 62.300 -1.157 0.000 1.042 80 V CB -1.652 29.095 31.823 -1.794 0.000 0.650 80 V HN 0.437 nan 8.190 nan 0.000 0.450 81 P HA -0.120 nan 4.420 nan 0.000 0.221 81 P C 0.882 177.424 177.300 -1.264 0.000 1.145 81 P CA 1.438 63.721 63.100 -1.361 0.000 0.795 81 P CB -0.135 30.614 31.700 -1.585 0.000 0.775 82 F N -2.813 116.688 119.950 -0.748 0.000 2.684 82 F HA 0.195 4.718 4.527 -0.007 0.000 0.298 82 F C 1.506 176.854 175.800 -0.752 0.000 1.120 82 F CA -0.332 57.140 58.000 -0.879 0.000 1.332 82 F CB -0.746 37.284 39.000 -1.617 0.000 0.986 82 F HN -0.252 nan 8.300 nan 0.000 0.524 83 L N -0.039 120.888 121.223 -0.492 0.000 2.265 83 L HA -0.091 4.246 4.340 -0.006 0.000 0.215 83 L C 1.711 178.466 176.870 -0.192 0.000 1.117 83 L CA 1.270 55.909 54.840 -0.335 0.000 0.782 83 L CB -0.630 41.167 42.059 -0.436 0.000 0.914 83 L HN 0.181 nan 8.230 nan 0.000 0.441 84 L N -1.239 119.869 121.223 -0.192 0.000 2.700 84 L HA 0.199 4.535 4.340 -0.006 0.000 0.234 84 L C 0.736 177.576 176.870 -0.049 0.000 1.156 84 L CA 0.147 54.925 54.840 -0.104 0.000 0.946 84 L CB -0.391 41.602 42.059 -0.111 0.000 1.216 84 L HN 0.127 nan 8.230 nan 0.000 0.493 85 E N -0.198 119.973 120.200 -0.048 0.000 2.232 85 E HA 0.455 4.801 4.350 -0.006 0.000 0.264 85 E C -2.157 174.534 176.600 0.152 0.000 0.973 85 E CA -2.194 54.233 56.400 0.045 0.000 0.849 85 E CB 0.191 29.913 29.700 0.038 0.000 1.198 85 E HN -0.103 nan 8.360 nan 0.000 0.407 86 P HA 0.006 nan 4.420 nan 0.000 0.267 86 P C 0.200 177.700 177.300 0.333 0.000 1.200 86 P CA 0.180 63.392 63.100 0.187 0.000 0.772 86 P CB 0.454 32.230 31.700 0.127 0.000 0.855 87 D N 0.324 120.880 120.400 0.260 0.000 2.363 87 D HA 0.015 4.652 4.640 -0.006 0.000 0.214 87 D C -0.277 176.049 176.300 0.043 0.000 1.093 87 D CA -0.070 54.107 54.000 0.295 0.000 0.837 87 D CB -0.083 40.894 40.800 0.295 0.000 0.948 87 D HN 0.463 nan 8.370 nan 0.000 0.507 88 N N -0.110 118.595 118.700 0.009 0.000 2.708 88 N HA 0.538 5.275 4.740 -0.006 0.000 0.257 88 N C -1.796 173.686 175.510 -0.047 0.000 1.373 88 N CA -0.988 52.027 53.050 -0.059 0.000 0.843 88 N CB 1.832 40.303 38.487 -0.027 0.000 1.503 88 N HN 0.006 nan 8.380 nan 0.000 0.504 89 I N -0.440 120.090 120.570 -0.065 0.000 2.743 89 I HA 0.421 4.588 4.170 -0.006 0.000 0.292 89 I C -1.130 174.961 176.117 -0.043 0.000 1.343 89 I CA 0.020 61.293 61.300 -0.045 0.000 1.038 89 I CB 1.606 39.573 38.000 -0.055 0.000 1.311 89 I HN 0.853 nan 8.210 nan 0.000 0.426 90 N N 5.039 123.723 118.700 -0.026 0.000 2.725 90 N HA -0.179 4.557 4.740 -0.006 0.000 0.249 90 N C 0.879 176.374 175.510 -0.025 0.000 1.103 90 N CA 0.887 53.923 53.050 -0.022 0.000 0.707 90 N CB -0.993 37.479 38.487 -0.024 0.000 1.043 90 N HN 1.448 nan 8.380 nan 0.000 0.553 91 G N -0.778 108.008 108.800 -0.023 0.000 2.168 91 G HA2 -0.371 3.585 3.960 -0.006 0.000 0.257 91 G HA3 -0.371 3.585 3.960 -0.006 0.000 0.257 91 G C -0.122 174.759 174.900 -0.032 0.000 0.997 91 G CA 1.030 46.117 45.100 -0.022 0.000 0.708 91 G HN 0.497 nan 8.290 nan 0.000 0.520 92 K N 0.425 120.795 120.400 -0.049 0.000 2.259 92 K HA 0.555 4.871 4.320 -0.006 0.000 0.252 92 K C 0.153 176.691 176.600 -0.103 0.000 0.936 92 K CA -0.612 55.634 56.287 -0.068 0.000 0.810 92 K CB 1.534 33.990 32.500 -0.073 0.000 1.143 92 K HN 0.066 nan 8.250 nan 0.000 0.427 93 T N 1.553 116.040 114.554 -0.110 0.000 2.916 93 T HA 0.036 4.383 4.350 -0.006 0.000 0.303 93 T C 0.193 174.712 174.700 -0.301 0.000 1.025 93 T CA -0.282 61.724 62.100 -0.156 0.000 1.142 93 T CB 0.059 68.861 68.868 -0.111 0.000 0.947 93 T HN 0.520 nan 8.240 nan 0.000 0.544 94 C N 3.977 122.984 119.300 -0.489 0.000 2.601 94 C HA 0.611 5.068 4.460 -0.006 0.000 0.409 94 C C 1.297 175.552 174.990 -1.224 0.000 1.293 94 C CA -0.656 57.762 59.018 -1.000 0.000 2.101 94 C CB -0.503 26.271 27.740 -1.609 0.000 2.639 94 C HN 1.040 nan 8.230 nan 0.000 0.592 95 T N 0.105 114.056 114.554 -1.005 0.000 2.906 95 T HA 0.717 5.063 4.350 -0.006 0.000 0.295 95 T C -0.507 174.055 174.700 -0.230 0.000 1.061 95 T CA -0.610 61.167 62.100 -0.538 0.000 1.000 95 T CB 1.571 70.310 68.868 -0.214 0.000 1.103 95 T HN 0.936 nan 8.240 nan 0.000 0.486 96 A N 1.693 124.664 122.820 0.252 0.000 2.396 96 A HA 0.566 4.883 4.320 -0.006 0.000 0.279 96 A C 0.517 178.171 177.584 0.116 0.000 1.165 96 A CA -0.461 51.815 52.037 0.398 0.000 0.824 96 A CB -0.278 19.043 19.000 0.535 0.000 1.100 96 A HN 0.898 nan 8.150 nan 0.000 0.516 97 S N 2.374 118.099 115.700 0.041 0.000 2.448 97 S HA 0.537 5.004 4.470 -0.006 0.000 0.320 97 S C 0.182 174.729 174.600 -0.089 0.000 1.071 97 S CA -0.118 58.046 58.200 -0.061 0.000 1.113 97 S CB 0.344 63.485 63.200 -0.099 0.000 0.972 97 S HN 1.339 nan 8.310 nan 0.000 0.465 98 A N 6.050 128.767 122.820 -0.171 0.000 2.544 98 A HA 0.328 4.645 4.320 -0.006 0.000 0.301 98 A C 1.077 178.446 177.584 -0.358 0.000 1.368 98 A CA -0.394 51.517 52.037 -0.210 0.000 1.045 98 A CB -0.314 18.545 19.000 -0.235 0.000 1.129 98 A HN 0.828 nan 8.150 nan 0.000 0.540 99 L N 2.881 123.959 121.223 -0.242 0.000 2.191 99 L HA -0.165 4.171 4.340 -0.006 0.000 0.212 99 L C 2.545 179.216 176.870 -0.332 0.000 1.103 99 L CA 2.048 56.715 54.840 -0.289 0.000 0.769 99 L CB -1.131 40.846 42.059 -0.135 0.000 0.908 99 L HN 0.934 nan 8.230 nan 0.000 0.438 100 C N -3.136 116.000 119.300 -0.275 0.000 2.618 100 C HA 0.166 4.622 4.460 -0.006 0.000 0.264 100 C C 1.175 176.125 174.990 -0.068 0.000 1.334 100 C CA -0.552 58.346 59.018 -0.200 0.000 1.731 100 C CB -1.250 26.372 27.740 -0.197 0.000 1.852 100 C HN 0.626 nan 8.230 nan 0.000 0.566 101 H N 1.018 120.029 119.070 -0.098 0.000 2.776 101 H HA -0.174 4.378 4.556 -0.006 0.000 0.300 101 H C -0.244 175.037 175.328 -0.078 0.000 1.161 101 H CA 1.556 57.545 56.048 -0.098 0.000 1.147 101 H CB -1.871 27.818 29.762 -0.122 0.000 1.366 101 H HN 0.751 nan 8.280 nan 0.000 0.397 102 N N 0.505 119.210 118.700 0.008 0.000 2.573 102 N HA 0.135 4.871 4.740 -0.006 0.000 0.262 102 N C 0.894 176.451 175.510 0.077 0.000 1.029 102 N CA 0.097 53.163 53.050 0.027 0.000 0.882 102 N CB 0.975 39.463 38.487 0.001 0.000 1.204 102 N HN 0.024 nan 8.380 nan 0.000 0.519 103 T N 2.226 116.852 114.554 0.120 0.000 2.699 103 T HA -0.143 4.203 4.350 -0.006 0.000 0.268 103 T C 1.600 176.538 174.700 0.397 0.000 1.036 103 T CA 1.373 63.613 62.100 0.233 0.000 1.147 103 T CB 0.032 69.070 68.868 0.282 0.000 0.862 103 T HN 0.488 nan 8.240 nan 0.000 0.446 104 R N -0.136 120.549 120.500 0.308 0.000 2.189 104 R HA 0.076 4.413 4.340 -0.006 0.000 0.223 104 R C 1.449 177.849 176.300 0.167 0.000 1.092 104 R CA 0.090 56.277 56.100 0.145 0.000 0.989 104 R CB -0.532 29.828 30.300 0.101 0.000 0.876 104 R HN 0.365 nan 8.270 nan 0.000 0.457 105 C N 0.903 120.334 119.300 0.218 0.000 2.653 105 C HA 0.041 4.498 4.460 -0.006 0.000 0.421 105 C C 0.715 175.873 174.990 0.280 0.000 1.334 105 C CA -0.209 58.970 59.018 0.268 0.000 1.885 105 C CB -0.130 27.765 27.740 0.258 0.000 2.645 105 C HN 0.479 nan 8.230 nan 0.000 0.601 106 H N 2.005 121.210 119.070 0.224 0.000 2.767 106 H HA 0.283 4.835 4.556 -0.006 0.000 0.260 106 H C 0.178 175.550 175.328 0.073 0.000 1.172 106 H CA -0.174 55.999 56.048 0.210 0.000 1.048 106 H CB -0.231 29.519 29.762 -0.020 0.000 1.697 106 H HN 0.665 nan 8.280 nan 0.000 0.606 107 N N 3.124 121.893 118.700 0.115 0.000 2.427 107 N HA -0.023 4.714 4.740 -0.006 0.000 0.269 107 N C -1.546 173.968 175.510 0.007 0.000 1.235 107 N CA -1.583 51.394 53.050 -0.123 0.000 0.934 107 N CB 1.197 39.521 38.487 -0.272 0.000 1.121 107 N HN 0.150 nan 8.380 nan 0.000 0.480 108 P HA -0.131 nan 4.420 nan 0.000 0.221 108 P C 1.174 178.510 177.300 0.059 0.000 1.145 108 P CA 0.977 64.126 63.100 0.082 0.000 0.795 108 P CB 0.334 32.062 31.700 0.047 0.000 0.775 109 L N -1.365 119.864 121.223 0.010 0.000 2.610 109 L HA -0.012 4.325 4.340 -0.006 0.000 0.232 109 L C 1.804 178.841 176.870 0.278 0.000 1.149 109 L CA 0.734 55.629 54.840 0.092 0.000 0.872 109 L CB -0.923 41.163 42.059 0.046 0.000 0.992 109 L HN 0.165 nan 8.230 nan 0.000 0.447 110 H N -1.147 117.976 119.070 0.088 0.000 2.672 110 H HA 0.354 4.906 4.556 -0.007 0.000 0.277 110 H C -0.090 175.279 175.328 0.068 0.000 1.074 110 H CA -0.386 55.706 56.048 0.073 0.000 1.173 110 H CB 0.871 30.682 29.762 0.082 0.000 1.558 110 H HN 0.165 nan 8.280 nan 0.000 0.539 111 L N 1.081 122.455 121.223 0.252 0.000 2.341 111 L HA 0.476 4.812 4.340 -0.006 0.000 0.267 111 L C -0.291 176.788 176.870 0.349 0.000 1.009 111 L CA -1.054 53.953 54.840 0.278 0.000 0.819 111 L CB 2.249 44.545 42.059 0.394 0.000 1.323 111 L HN 0.191 nan 8.230 nan 0.000 0.425 112 C N -1.490 117.921 119.300 0.185 0.000 3.154 112 C HA 0.574 5.030 4.460 -0.006 0.000 0.312 112 C C -1.189 173.601 174.990 -0.333 0.000 1.349 112 C CA -0.892 58.115 59.018 -0.017 0.000 1.518 112 C CB 2.021 29.749 27.740 -0.021 0.000 1.934 112 C HN 0.988 nan 8.230 nan 0.000 0.462 113 W N 2.698 123.497 121.300 -0.834 0.000 2.336 113 W HA 0.561 5.217 4.660 -0.007 0.000 0.315 113 W C -0.639 175.659 176.519 -0.368 0.000 1.016 113 W CA -0.134 56.721 57.345 -0.817 0.000 1.318 113 W CB 0.991 29.757 29.460 -1.157 0.000 1.247 113 W HN 1.044 nan 8.180 nan 0.000 0.414 114 E N 1.976 121.942 120.200 -0.391 0.000 2.456 114 E HA 0.352 4.698 4.350 -0.006 0.000 0.278 114 E C -0.837 175.559 176.600 -0.340 0.000 1.034 114 E CA -0.826 55.387 56.400 -0.311 0.000 0.846 114 E CB 1.167 30.771 29.700 -0.160 0.000 1.460 114 E HN 0.153 nan 8.360 nan 0.000 0.463 115 S N 0.098 115.663 115.700 -0.225 0.000 2.576 115 S HA 0.006 4.473 4.470 -0.006 0.000 0.272 115 S C 1.048 175.570 174.600 -0.130 0.000 1.352 115 S CA -0.522 57.570 58.200 -0.180 0.000 1.021 115 S CB 0.800 63.933 63.200 -0.111 0.000 0.887 115 S HN 0.613 nan 8.310 nan 0.000 0.542 116 L N 0.946 122.106 121.223 -0.104 0.000 2.083 116 L HA -0.037 4.299 4.340 -0.006 0.000 0.209 116 L C 1.907 178.771 176.870 -0.010 0.000 1.083 116 L CA 1.957 56.764 54.840 -0.055 0.000 0.752 116 L CB -1.028 41.008 42.059 -0.038 0.000 0.899 116 L HN 0.797 nan 8.230 nan 0.000 0.433 117 D N -0.458 119.938 120.400 -0.006 0.000 2.117 117 D HA -0.168 4.468 4.640 -0.006 0.000 0.198 117 D C 1.764 178.097 176.300 0.055 0.000 0.982 117 D CA 1.270 55.286 54.000 0.028 0.000 0.828 117 D CB -0.041 40.766 40.800 0.012 0.000 0.967 117 D HN 0.374 nan 8.370 nan 0.000 0.464 118 D N 0.107 120.524 120.400 0.028 0.000 2.117 118 D HA -0.141 4.495 4.640 -0.006 0.000 0.197 118 D C 1.786 178.107 176.300 0.035 0.000 0.987 118 D CA 0.563 54.597 54.000 0.056 0.000 0.829 118 D CB -0.368 40.442 40.800 0.017 0.000 0.961 118 D HN 0.120 nan 8.370 nan 0.000 0.460 119 N N 1.408 120.100 118.700 -0.013 0.000 2.025 119 N HA -0.175 4.561 4.740 -0.006 0.000 0.194 119 N C 1.481 177.007 175.510 0.028 0.000 1.044 119 N CA 1.344 54.373 53.050 -0.035 0.000 0.851 119 N CB -0.026 38.428 38.487 -0.055 0.000 1.036 119 N HN 0.104 nan 8.380 nan 0.000 0.422 120 K N -0.376 120.079 120.400 0.090 0.000 2.032 120 K HA -0.058 4.259 4.320 -0.006 0.000 0.209 120 K C 2.084 178.892 176.600 0.348 0.000 1.048 120 K CA 1.319 57.723 56.287 0.195 0.000 0.927 120 K CB -0.615 32.033 32.500 0.248 0.000 0.712 120 K HN 0.327 nan 8.250 nan 0.000 0.441 121 G N 1.353 110.361 108.800 0.347 0.000 2.485 121 G HA2 -0.286 3.671 3.960 -0.006 0.000 0.221 121 G HA3 -0.286 3.671 3.960 -0.006 0.000 0.221 121 G C 1.322 176.485 174.900 0.437 0.000 1.115 121 G CA 0.636 46.016 45.100 0.466 0.000 0.751 121 G HN 0.274 nan 8.290 nan 0.000 0.567 122 R N 0.065 120.696 120.500 0.219 0.000 2.241 122 R HA -0.027 4.309 4.340 -0.006 0.000 0.224 122 R C 1.940 178.328 176.300 0.146 0.000 1.101 122 R CA 0.741 56.924 56.100 0.138 0.000 0.995 122 R CB -0.147 30.122 30.300 -0.051 0.000 0.870 122 R HN 0.245 nan 8.270 nan 0.000 0.463 123 N N -0.328 118.356 118.700 -0.027 0.000 2.364 123 N HA -0.162 4.574 4.740 -0.006 0.000 0.183 123 N C 0.624 175.740 175.510 -0.656 0.000 1.022 123 N CA 0.934 53.644 53.050 -0.566 0.000 0.883 123 N CB 0.059 37.806 38.487 -1.234 0.000 0.965 123 N HN 0.393 nan 8.380 nan 0.000 0.438 124 W N -0.475 120.877 121.300 0.087 0.000 3.005 124 W HA 0.327 4.984 4.660 -0.005 0.000 0.374 124 W C 0.111 176.752 176.519 0.203 0.000 1.076 124 W CA -1.141 56.282 57.345 0.131 0.000 1.794 124 W CB -0.625 28.894 29.460 0.098 0.000 1.113 124 W HN -0.136 nan 8.180 nan 0.000 0.584 125 C N 4.674 124.152 119.300 0.296 0.000 2.653 125 C HA 0.044 4.500 4.460 -0.006 0.000 0.421 125 C C 0.185 175.181 174.990 0.010 0.000 1.334 125 C CA -1.103 58.047 59.018 0.220 0.000 1.885 125 C CB 0.622 28.514 27.740 0.253 0.000 2.645 125 C HN 0.056 nan 8.230 nan 0.000 0.601 126 P HA 0.154 nan 4.420 nan 0.000 0.225 126 P C 0.528 177.593 177.300 -0.392 0.000 1.148 126 P CA 1.801 64.510 63.100 -0.651 0.000 0.779 126 P CB -0.123 31.316 31.700 -0.435 0.000 0.780 127 G N 0.133 108.841 108.800 -0.153 0.000 2.515 127 G HA2 -0.090 3.866 3.960 -0.006 0.000 0.686 127 G HA3 -0.090 3.866 3.960 -0.006 0.000 0.686 127 G C -2.474 172.401 174.900 -0.042 0.000 1.274 127 G CA -0.265 44.783 45.100 -0.087 0.000 0.874 127 G HN -0.168 nan 8.290 nan 0.000 0.631 128 P HA -0.054 nan 4.420 nan 0.000 0.222 128 P C 0.853 178.146 177.300 -0.012 0.000 1.147 128 P CA 1.132 64.231 63.100 -0.002 0.000 0.790 128 P CB 0.145 31.848 31.700 0.004 0.000 0.780 129 N N -1.164 117.519 118.700 -0.029 0.000 2.187 129 N HA 0.112 4.848 4.740 -0.006 0.000 0.212 129 N C 1.153 176.637 175.510 -0.043 0.000 1.152 129 N CA 0.273 53.307 53.050 -0.027 0.000 0.872 129 N CB 0.733 39.207 38.487 -0.021 0.000 1.025 129 N HN 0.171 nan 8.380 nan 0.000 0.514 130 G N -0.830 107.928 108.800 -0.070 0.000 3.695 130 G HA2 0.372 4.329 3.960 -0.006 0.000 0.277 130 G HA3 0.372 4.329 3.960 -0.006 0.000 0.277 130 G C 0.761 175.615 174.900 -0.076 0.000 1.001 130 G CA 0.179 45.221 45.100 -0.096 0.000 0.837 130 G HN 0.215 nan 8.290 nan 0.000 0.492 131 G N -0.766 108.008 108.800 -0.044 0.000 2.148 131 G HA2 -0.184 3.773 3.960 -0.006 0.000 0.157 131 G HA3 -0.184 3.773 3.960 -0.006 0.000 0.157 131 G C 0.544 175.434 174.900 -0.016 0.000 1.012 131 G CA -0.069 45.017 45.100 -0.023 0.000 0.677 131 G HN 1.092 nan 8.290 nan 0.000 0.506 132 C N 1.607 120.903 119.300 -0.006 0.000 2.596 132 C HA 0.449 4.905 4.460 -0.006 0.000 0.414 132 C C 2.078 177.071 174.990 0.005 0.000 1.396 132 C CA 0.800 59.837 59.018 0.031 0.000 1.698 132 C CB -0.104 27.686 27.740 0.084 0.000 2.572 132 C HN 1.397 nan 8.230 nan 0.000 0.604 133 V N 2.795 122.670 119.914 -0.065 0.000 3.319 133 V HA 0.325 4.442 4.120 -0.006 0.000 0.317 133 V C 0.650 176.680 176.094 -0.108 0.000 1.411 133 V CA -0.063 62.187 62.300 -0.083 0.000 1.112 133 V CB -1.574 30.190 31.823 -0.099 0.000 1.031 133 V HN 0.934 nan 8.190 nan 0.000 0.448 134 H N 1.097 120.177 119.070 0.016 0.000 2.964 134 H HA 0.534 5.087 4.556 -0.006 0.000 0.328 134 H C 1.611 176.946 175.328 0.012 0.000 1.030 134 H CA 0.692 56.749 56.048 0.016 0.000 1.445 134 H CB 1.789 31.562 29.762 0.018 0.000 1.449 134 H HN 0.366 nan 8.280 nan 0.000 0.581 135 A N 3.769 126.656 122.820 0.111 0.000 1.908 135 A HA -0.103 4.213 4.320 -0.006 0.000 0.218 135 A C 0.964 178.593 177.584 0.075 0.000 1.181 135 A CA 1.048 53.126 52.037 0.069 0.000 0.627 135 A CB -0.015 19.015 19.000 0.049 0.000 0.818 135 A HN 0.437 nan 8.150 nan 0.000 0.445 136 V N 1.069 121.036 119.914 0.088 0.000 2.320 136 V HA 0.232 4.348 4.120 -0.006 0.000 0.265 136 V C 0.329 176.466 176.094 0.071 0.000 1.048 136 V CA -0.441 61.895 62.300 0.061 0.000 0.865 136 V CB 0.744 32.590 31.823 0.038 0.000 1.043 136 V HN 0.280 nan 8.190 nan 0.000 0.474 137 V N 6.385 126.340 119.914 0.069 0.000 2.788 137 V HA 0.002 4.119 4.120 -0.006 0.000 0.307 137 V C 0.764 176.876 176.094 0.030 0.000 1.069 137 V CA 0.137 62.480 62.300 0.071 0.000 1.173 137 V CB 0.690 32.544 31.823 0.053 0.000 0.925 137 V HN 1.023 nan 8.190 nan 0.000 0.492 138 C N 6.365 125.685 119.300 0.033 0.000 2.689 138 C HA 0.156 4.612 4.460 -0.006 0.000 0.409 138 C C 1.798 176.782 174.990 -0.010 0.000 1.293 138 C CA -0.310 58.700 59.018 -0.014 0.000 2.136 138 C CB -0.032 27.719 27.740 0.019 0.000 2.719 138 C HN 0.927 nan 8.230 nan 0.000 0.644 139 L N 1.127 122.327 121.223 -0.037 0.000 2.375 139 L HA 0.120 4.457 4.340 -0.006 0.000 0.215 139 L C 1.156 178.002 176.870 -0.041 0.000 1.108 139 L CA 0.881 55.692 54.840 -0.049 0.000 0.830 139 L CB -0.389 41.600 42.059 -0.117 0.000 0.959 139 L HN 0.805 nan 8.230 nan 0.000 0.457 140 R N -1.430 119.058 120.500 -0.020 0.000 2.766 140 R HA 0.339 4.675 4.340 -0.006 0.000 0.270 140 R C -0.891 175.399 176.300 -0.016 0.000 1.035 140 R CA -0.841 55.248 56.100 -0.018 0.000 0.911 140 R CB 0.883 31.173 30.300 -0.018 0.000 1.243 140 R HN -0.197 nan 8.270 nan 0.000 0.460 141 Q N 0.656 120.422 119.800 -0.057 0.000 2.352 141 Q HA 0.284 4.620 4.340 -0.006 0.000 0.260 141 Q C -0.114 175.815 176.000 -0.118 0.000 0.976 141 Q CA -0.019 55.722 55.803 -0.103 0.000 0.881 141 Q CB 0.958 29.612 28.738 -0.141 0.000 1.235 141 Q HN 0.766 nan 8.270 nan 0.000 0.419 142 G N 3.900 112.624 108.800 -0.125 0.000 2.432 142 G HA2 0.130 4.086 3.960 -0.006 0.000 0.239 142 G HA3 0.130 4.086 3.960 -0.006 0.000 0.239 142 G C -1.928 172.777 174.900 -0.325 0.000 1.291 142 G CA -1.072 43.834 45.100 -0.322 0.000 0.863 142 G HN 0.658 nan 8.290 nan 0.000 0.560 143 P HA -0.066 nan 4.420 nan 0.000 0.221 143 P C 1.401 178.560 177.300 -0.234 0.000 1.145 143 P CA 0.442 63.350 63.100 -0.320 0.000 0.795 143 P CB 0.242 31.730 31.700 -0.353 0.000 0.775 144 L N -3.341 117.674 121.223 -0.346 0.000 2.640 144 L HA 0.189 4.526 4.340 -0.006 0.000 0.230 144 L C 0.698 177.551 176.870 -0.030 0.000 1.123 144 L CA -0.849 53.826 54.840 -0.275 0.000 0.900 144 L CB -1.615 40.050 42.059 -0.656 0.000 1.146 144 L HN -0.006 nan 8.230 nan 0.000 0.484 145 Y N 0.699 120.951 120.300 -0.080 0.000 2.578 145 Y HA 0.426 4.972 4.550 -0.007 0.000 0.339 145 Y C 0.914 176.848 175.900 0.056 0.000 1.231 145 Y CA 0.785 58.923 58.100 0.063 0.000 1.461 145 Y CB 0.415 38.891 38.460 0.027 0.000 1.323 145 Y HN 0.166 nan 8.280 nan 0.000 0.590 146 G N 4.103 112.333 108.800 -0.950 0.000 2.369 146 G HA2 0.008 3.964 3.960 -0.006 0.000 0.295 146 G HA3 0.008 3.964 3.960 -0.006 0.000 0.295 146 G C -2.179 172.499 174.900 -0.370 0.000 1.298 146 G CA -0.528 44.186 45.100 -0.644 0.000 0.940 146 G HN 0.481 nan 8.290 nan 0.000 0.536 147 P HA 0.325 nan 4.420 nan 0.000 0.223 147 P C 1.264 178.517 177.300 -0.079 0.000 1.151 147 P CA 2.201 65.227 63.100 -0.123 0.000 0.787 147 P CB -0.207 31.445 31.700 -0.079 0.000 0.788 148 G N -0.476 108.288 108.800 -0.061 0.000 2.728 148 G HA2 0.121 4.077 3.960 -0.006 0.000 0.294 148 G HA3 0.121 4.077 3.960 -0.006 0.000 0.294 148 G C -0.306 174.584 174.900 -0.017 0.000 1.342 148 G CA -0.470 44.617 45.100 -0.021 0.000 0.866 148 G HN 0.514 nan 8.290 nan 0.000 0.534 149 A N -0.513 122.303 122.820 -0.005 0.000 3.365 149 A HA 0.701 5.017 4.320 -0.006 0.000 0.258 149 A C 0.398 177.979 177.584 -0.006 0.000 0.964 149 A CA 0.945 52.978 52.037 -0.006 0.000 0.988 149 A CB 0.156 19.156 19.000 0.001 0.000 1.193 149 A HN 1.586 nan 8.150 nan 0.000 0.508 150 T N 0.714 115.260 114.554 -0.013 0.000 2.853 150 T HA 0.197 4.543 4.350 -0.006 0.000 0.298 150 T C 1.625 176.317 174.700 -0.013 0.000 0.978 150 T CA 0.087 62.178 62.100 -0.015 0.000 1.152 150 T CB 1.382 70.236 68.868 -0.023 0.000 0.914 150 T HN 0.215 nan 8.240 nan 0.000 0.539 151 V N 2.102 122.009 119.914 -0.011 0.000 2.407 151 V HA 0.208 4.325 4.120 -0.006 0.000 0.245 151 V C 1.146 177.233 176.094 -0.011 0.000 1.041 151 V CA 1.468 63.763 62.300 -0.009 0.000 1.040 151 V CB -0.391 31.427 31.823 -0.007 0.000 0.671 151 V HN 1.037 nan 8.190 nan 0.000 0.455 152 A N -0.952 121.859 122.820 -0.015 0.000 2.455 152 A HA 0.763 5.079 4.320 -0.006 0.000 0.300 152 A C -0.066 177.506 177.584 -0.021 0.000 1.040 152 A CA 0.127 52.154 52.037 -0.016 0.000 0.697 152 A CB 1.420 20.411 19.000 -0.015 0.000 1.265 152 A HN 0.326 nan 8.150 nan 0.000 0.407 153 G N 0.562 109.350 108.800 -0.021 0.000 2.557 153 G HA2 0.669 4.625 3.960 -0.006 0.000 0.302 153 G HA3 0.669 4.625 3.960 -0.006 0.000 0.302 153 G C -2.734 172.149 174.900 -0.029 0.000 1.311 153 G CA -1.657 43.428 45.100 -0.025 0.000 1.030 153 G HN 0.531 nan 8.290 nan 0.000 0.509 154 P HA 0.178 nan 4.420 nan 0.000 0.263 154 P C -0.576 176.708 177.300 -0.028 0.000 1.195 154 P CA 0.364 63.440 63.100 -0.040 0.000 0.762 154 P CB 0.526 32.203 31.700 -0.040 0.000 0.799 155 Q N 1.641 121.422 119.800 -0.031 0.000 2.578 155 Q HA 0.530 4.866 4.340 -0.006 0.000 0.284 155 Q C -1.688 174.313 176.000 0.003 0.000 0.960 155 Q CA -1.092 54.706 55.803 -0.008 0.000 0.809 155 Q CB 1.965 30.701 28.738 -0.004 0.000 1.462 155 Q HN 0.518 nan 8.270 nan 0.000 0.392 156 Q N 0.283 120.110 119.800 0.045 0.000 2.416 156 Q HA 0.547 4.884 4.340 -0.006 0.000 0.281 156 Q C -0.557 175.497 176.000 0.090 0.000 1.067 156 Q CA -1.028 54.836 55.803 0.101 0.000 0.809 156 Q CB 2.381 31.245 28.738 0.211 0.000 1.418 156 Q HN 0.702 nan 8.270 nan 0.000 0.411 157 R N 1.137 121.701 120.500 0.106 0.000 2.112 157 R HA 0.135 4.471 4.340 -0.006 0.000 0.216 157 R C 0.973 177.309 176.300 0.059 0.000 1.080 157 R CA 1.163 57.306 56.100 0.072 0.000 0.996 157 R CB 0.197 30.540 30.300 0.071 0.000 0.902 157 R HN 0.771 nan 8.270 nan 0.000 0.449 158 G N -0.002 108.848 108.800 0.084 0.000 2.945 158 G HA2 0.087 4.043 3.960 -0.006 0.000 0.156 158 G HA3 0.087 4.043 3.960 -0.006 0.000 0.156 158 G C 0.137 175.006 174.900 -0.052 0.000 1.375 158 G CA 0.111 45.200 45.100 -0.018 0.000 1.039 158 G HN 0.246 nan 8.290 nan 0.000 0.586 159 S N -1.703 113.873 115.700 -0.207 0.000 2.977 159 S HA 0.245 4.711 4.470 -0.006 0.000 0.250 159 S C 0.641 175.095 174.600 -0.243 0.000 1.005 159 S CA -0.347 57.760 58.200 -0.155 0.000 1.081 159 S CB -0.193 62.923 63.200 -0.140 0.000 1.018 159 S HN 0.527 nan 8.310 nan 0.000 0.539 160 H N 0.753 119.693 119.070 -0.217 0.000 2.502 160 H HA 0.302 4.854 4.556 -0.006 0.000 0.283 160 H C -0.332 174.566 175.328 -0.716 0.000 1.015 160 H CA 0.662 56.388 56.048 -0.537 0.000 1.298 160 H CB 0.093 29.330 29.762 -0.875 0.000 1.411 160 H HN 0.494 nan 8.280 nan 0.000 0.556 161 F N -0.547 119.464 119.950 0.101 0.000 2.556 161 F HA 0.491 5.015 4.527 -0.006 0.000 0.327 161 F C 0.038 175.854 175.800 0.026 0.000 1.059 161 F CA -1.020 57.014 58.000 0.056 0.000 0.953 161 F CB 1.994 41.024 39.000 0.049 0.000 1.227 161 F HN -0.364 nan 8.300 nan 0.000 0.478 162 V N 2.471 122.523 119.914 0.230 0.000 2.841 162 V HA 0.529 4.645 4.120 -0.006 0.000 0.310 162 V C -0.466 175.696 176.094 0.112 0.000 1.090 162 V CA -0.918 61.455 62.300 0.123 0.000 0.930 162 V CB 2.427 34.293 31.823 0.072 0.000 1.014 162 V HN 0.718 nan 8.190 nan 0.000 0.425 163 V N 0.000 119.955 119.914 0.068 0.000 2.409 163 V HA 0.000 4.116 4.120 -0.006 0.000 0.244 163 V CA 0.000 62.325 62.300 0.041 0.000 1.235 163 V CB 0.000 31.835 31.823 0.020 0.000 1.184 163 V HN 0.000 nan 8.190 nan 0.000 0.556