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 2w08_1_E DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.294 175.328 -0.057 0.000 0.993 1 H CA 0.000 56.020 56.048 -0.046 0.000 1.023 1 H CB 0.000 29.719 29.762 -0.072 0.000 1.292 2 T N 1.390 115.999 114.554 0.092 0.000 2.848 2 T HA 0.293 4.644 4.350 0.000 0.000 0.285 2 T C -1.108 173.565 174.700 -0.046 0.000 0.995 2 T CA -0.727 61.392 62.100 0.032 0.000 0.970 2 T CB 2.556 71.497 68.868 0.121 0.000 0.976 2 T HN 0.134 nan 8.240 nan 0.000 0.441 3 D N 2.842 123.198 120.400 -0.073 0.000 2.365 3 D HA 0.199 4.839 4.640 0.000 0.000 0.237 3 D C 0.419 176.587 176.300 -0.221 0.000 1.190 3 D CA -0.438 53.491 54.000 -0.119 0.000 0.867 3 D CB 0.472 41.240 40.800 -0.054 0.000 1.050 3 D HN 0.410 nan 8.370 nan 0.000 0.491 4 L N 2.448 123.395 121.223 -0.461 0.000 2.685 4 L HA 0.170 4.510 4.340 0.000 0.000 0.233 4 L C 0.611 177.308 176.870 -0.288 0.000 1.173 4 L CA -0.322 54.124 54.840 -0.656 0.000 0.961 4 L CB -0.100 40.996 42.059 -1.605 0.000 1.217 4 L HN 0.212 nan 8.230 nan 0.000 0.478 5 S N 0.946 116.611 115.700 -0.059 0.000 2.626 5 S HA 0.135 4.605 4.470 0.000 0.000 0.303 5 S C 1.363 176.013 174.600 0.084 0.000 1.256 5 S CA 0.843 59.117 58.200 0.124 0.000 1.069 5 S CB 0.435 63.684 63.200 0.081 0.000 0.807 5 S HN 0.717 nan 8.310 nan 0.000 0.500 6 G N 2.758 111.631 108.800 0.120 0.000 2.155 6 G HA2 -0.258 3.702 3.960 0.000 0.000 0.257 6 G HA3 -0.258 3.702 3.960 0.000 0.000 0.257 6 G C -0.158 174.751 174.900 0.015 0.000 0.983 6 G CA 0.476 45.594 45.100 0.031 0.000 0.676 6 G HN 0.619 nan 8.290 nan 0.000 0.528 7 K N -0.743 119.710 120.400 0.088 0.000 2.395 7 K HA 0.776 5.096 4.320 0.000 0.000 0.247 7 K C -0.003 176.688 176.600 0.150 0.000 0.973 7 K CA -0.557 55.751 56.287 0.033 0.000 0.828 7 K CB 3.040 35.489 32.500 -0.085 0.000 1.272 7 K HN 0.591 nan 8.250 nan 0.000 0.439 8 V N -1.642 118.312 119.914 0.066 0.000 3.001 8 V HA 0.589 4.709 4.120 0.000 0.000 0.314 8 V C -0.886 175.210 176.094 0.004 0.000 1.099 8 V CA -1.100 61.289 62.300 0.150 0.000 0.989 8 V CB 1.037 33.007 31.823 0.244 0.000 1.040 8 V HN 0.486 nan 8.190 nan 0.000 0.434 9 F N 1.641 121.716 119.950 0.207 0.000 2.438 9 F HA 0.584 5.111 4.527 0.000 0.000 0.356 9 F C 0.442 176.199 175.800 -0.072 0.000 1.099 9 F CA -0.469 57.484 58.000 -0.079 0.000 1.185 9 F CB 1.335 40.225 39.000 -0.183 0.000 1.115 9 F HN 0.314 nan 8.300 nan 0.000 0.526 10 V N 5.198 125.094 119.914 -0.030 0.000 2.370 10 V HA 0.260 4.380 4.120 0.000 0.000 0.279 10 V C -0.489 175.414 176.094 -0.318 0.000 1.029 10 V CA -0.802 61.472 62.300 -0.043 0.000 0.870 10 V CB 0.643 32.443 31.823 -0.038 0.000 0.984 10 V HN 0.412 nan 8.190 nan 0.000 0.451 11 F N 6.581 126.535 119.950 0.006 0.000 2.303 11 F HA 0.415 4.942 4.527 0.000 0.000 0.368 11 F C -1.723 173.963 175.800 -0.190 0.000 1.105 11 F CA -2.272 55.672 58.000 -0.094 0.000 1.153 11 F CB 1.169 40.173 39.000 0.006 0.000 1.362 11 F HN 0.388 nan 8.300 nan 0.000 0.511 12 P HA 0.048 nan 4.420 nan 0.000 0.245 12 P C -0.552 176.716 177.300 -0.054 0.000 1.206 12 P CA 0.391 63.380 63.100 -0.186 0.000 0.781 12 P CB 0.360 31.829 31.700 -0.385 0.000 0.994 13 R N -1.860 118.643 120.500 0.005 0.000 2.734 13 R HA 0.491 4.831 4.340 0.000 0.000 0.271 13 R C -0.980 175.340 176.300 0.035 0.000 1.021 13 R CA -0.989 55.142 56.100 0.052 0.000 0.893 13 R CB 0.910 31.306 30.300 0.161 0.000 1.244 13 R HN -0.261 nan 8.270 nan 0.000 0.464 14 E N 1.369 121.576 120.200 0.012 0.000 2.338 14 E HA 0.329 4.679 4.350 0.000 0.000 0.272 14 E C -1.009 175.616 176.600 0.041 0.000 1.029 14 E CA -0.101 56.301 56.400 0.003 0.000 0.872 14 E CB 0.815 30.508 29.700 -0.012 0.000 1.015 14 E HN 0.682 nan 8.360 nan 0.000 0.417 15 S N 1.885 117.611 115.700 0.044 0.000 2.636 15 S HA 0.179 4.649 4.470 0.000 0.000 0.268 15 S C -0.420 174.217 174.600 0.060 0.000 1.159 15 S CA -0.682 57.558 58.200 0.066 0.000 0.815 15 S CB 1.400 64.661 63.200 0.102 0.000 1.130 15 S HN 0.358 nan 8.310 nan 0.000 0.471 16 V N 1.170 121.137 119.914 0.087 0.000 3.621 16 V HA 0.200 4.321 4.120 0.000 0.000 0.285 16 V C 1.639 177.845 176.094 0.187 0.000 1.346 16 V CA 1.568 63.941 62.300 0.121 0.000 1.104 16 V CB -0.402 31.496 31.823 0.125 0.000 0.913 16 V HN 1.148 nan 8.190 nan 0.000 0.432 17 T N -3.721 110.934 114.554 0.168 0.000 3.018 17 T HA 0.167 4.518 4.350 0.000 0.000 0.246 17 T C 0.427 175.308 174.700 0.300 0.000 1.026 17 T CA -0.058 62.188 62.100 0.243 0.000 1.081 17 T CB -0.075 68.903 68.868 0.183 0.000 0.970 17 T HN 0.354 nan 8.240 nan 0.000 0.475 18 D N 3.654 124.177 120.400 0.204 0.000 2.343 18 D HA 0.327 4.967 4.640 0.000 0.000 0.255 18 D C 0.167 176.613 176.300 0.244 0.000 1.187 18 D CA 0.296 54.423 54.000 0.212 0.000 0.875 18 D CB 0.415 41.348 40.800 0.221 0.000 1.136 18 D HN 0.708 nan 8.370 nan 0.000 0.469 19 H N -1.556 117.548 119.070 0.056 0.000 2.967 19 H HA 0.500 5.056 4.556 0.000 0.000 0.318 19 H C -1.742 173.596 175.328 0.018 0.000 1.375 19 H CA -0.955 55.104 56.048 0.018 0.000 1.132 19 H CB 0.279 29.873 29.762 -0.281 0.000 1.848 19 H HN 0.047 nan 8.280 nan 0.000 0.524 20 V N 2.161 122.079 119.914 0.006 0.000 2.487 20 V HA 0.240 4.360 4.120 0.000 0.000 0.298 20 V C -0.245 175.810 176.094 -0.065 0.000 1.028 20 V CA -0.967 61.210 62.300 -0.205 0.000 0.860 20 V CB 1.482 32.974 31.823 -0.552 0.000 0.991 20 V HN 0.640 nan 8.190 nan 0.000 0.427 21 N N 4.689 123.365 118.700 -0.041 0.000 2.455 21 N HA 0.516 5.256 4.740 0.000 0.000 0.280 21 N C -0.834 174.673 175.510 -0.005 0.000 1.055 21 N CA -0.255 52.795 53.050 -0.001 0.000 0.961 21 N CB 1.942 40.432 38.487 0.005 0.000 1.121 21 N HN 0.534 nan 8.380 nan 0.000 0.476 22 L N 3.115 124.326 121.223 -0.020 0.000 2.282 22 L HA 0.540 4.880 4.340 0.000 0.000 0.288 22 L C 0.137 176.999 176.870 -0.013 0.000 1.033 22 L CA -0.656 54.201 54.840 0.029 0.000 0.807 22 L CB 1.129 43.229 42.059 0.069 0.000 1.209 22 L HN 0.292 nan 8.230 nan 0.000 0.423 23 I N 2.401 122.961 120.570 -0.016 0.000 2.354 23 I HA 0.385 4.555 4.170 0.000 0.000 0.292 23 I C 0.117 176.222 176.117 -0.020 0.000 0.989 23 I CA -0.093 61.176 61.300 -0.051 0.000 1.188 23 I CB 1.912 39.848 38.000 -0.106 0.000 1.342 23 I HN 0.516 nan 8.210 nan 0.000 0.457 24 T N 6.378 120.933 114.554 0.002 0.000 2.912 24 T HA 0.491 4.841 4.350 0.000 0.000 0.299 24 T C -2.555 172.169 174.700 0.041 0.000 1.052 24 T CA -1.455 60.671 62.100 0.043 0.000 0.996 24 T CB 1.801 70.721 68.868 0.086 0.000 1.070 24 T HN 0.423 nan 8.240 nan 0.000 0.465 25 P HA 0.283 nan 4.420 nan 0.000 0.220 25 P C -0.704 176.639 177.300 0.072 0.000 1.806 25 P CA -0.455 62.679 63.100 0.057 0.000 0.976 25 P CB -0.363 31.376 31.700 0.064 0.000 1.952 26 L N 1.274 122.543 121.223 0.077 0.000 2.268 26 L HA 0.229 4.569 4.340 0.000 0.000 0.289 26 L C 0.952 177.877 176.870 0.092 0.000 1.064 26 L CA 0.361 55.263 54.840 0.103 0.000 0.824 26 L CB 0.375 42.520 42.059 0.142 0.000 1.202 26 L HN 0.061 nan 8.230 nan 0.000 0.433 27 E N 2.718 122.971 120.200 0.088 0.000 2.447 27 E HA 0.115 4.465 4.350 0.000 0.000 0.204 27 E C -0.207 176.441 176.600 0.081 0.000 0.977 27 E CA 0.043 56.486 56.400 0.072 0.000 0.950 27 E CB 0.542 30.276 29.700 0.056 0.000 0.975 27 E HN 0.481 nan 8.360 nan 0.000 0.496 28 K N 2.340 122.803 120.400 0.104 0.000 2.211 28 K HA 0.273 4.594 4.320 0.000 0.000 0.275 28 K C -2.614 174.083 176.600 0.161 0.000 1.024 28 K CA -2.122 54.235 56.287 0.116 0.000 0.887 28 K CB 1.279 33.851 32.500 0.120 0.000 1.084 28 K HN -0.177 nan 8.250 nan 0.000 0.463 29 P HA -0.037 nan 4.420 nan 0.000 0.267 29 P C -0.821 176.676 177.300 0.328 0.000 1.200 29 P CA 0.054 63.295 63.100 0.234 0.000 0.772 29 P CB 0.491 32.316 31.700 0.207 0.000 0.855 30 L N 2.641 124.042 121.223 0.297 0.000 2.275 30 L HA 0.256 4.596 4.340 0.000 0.000 0.288 30 L C 1.629 178.625 176.870 0.210 0.000 1.046 30 L CA 0.025 55.030 54.840 0.276 0.000 0.805 30 L CB 0.927 43.155 42.059 0.282 0.000 1.193 30 L HN 0.473 nan 8.230 nan 0.000 0.426 31 Q N 1.677 121.498 119.800 0.035 0.000 2.297 31 Q HA 0.146 4.486 4.340 0.000 0.000 0.203 31 Q C -0.241 175.674 176.000 -0.142 0.000 0.931 31 Q CA 0.548 56.166 55.803 -0.308 0.000 0.885 31 Q CB 0.710 29.171 28.738 -0.462 0.000 0.991 31 Q HN 0.615 nan 8.270 nan 0.000 0.498 32 N N -0.335 118.391 118.700 0.045 0.000 2.235 32 N HA 0.371 5.111 4.740 0.000 0.000 0.293 32 N C -1.362 174.308 175.510 0.268 0.000 1.083 32 N CA -0.339 52.726 53.050 0.025 0.000 0.801 32 N CB 1.955 40.410 38.487 -0.054 0.000 1.559 32 N HN 0.057 nan 8.380 nan 0.000 0.472 33 F N -1.724 118.317 119.950 0.152 0.000 2.713 33 F HA 0.714 5.241 4.527 0.000 0.000 0.311 33 F C -1.221 174.672 175.800 0.155 0.000 1.141 33 F CA -0.657 57.446 58.000 0.171 0.000 0.939 33 F CB 1.486 40.590 39.000 0.174 0.000 1.325 33 F HN 0.141 nan 8.300 nan 0.000 0.453 34 T N 2.874 117.670 114.554 0.402 0.000 2.893 34 T HA 0.670 5.021 4.350 0.000 0.000 0.293 34 T C -1.932 173.134 174.700 0.610 0.000 1.027 34 T CA -0.479 61.813 62.100 0.319 0.000 0.988 34 T CB 1.796 70.746 68.868 0.137 0.000 1.043 34 T HN 0.853 nan 8.240 nan 0.000 0.461 35 L N 2.565 124.057 121.223 0.447 0.000 2.381 35 L HA 0.810 5.150 4.340 0.000 0.000 0.274 35 L C -1.423 175.622 176.870 0.292 0.000 0.988 35 L CA -0.277 54.759 54.840 0.326 0.000 0.824 35 L CB 1.007 43.117 42.059 0.085 0.000 1.263 35 L HN 0.843 nan 8.230 nan 0.000 0.410 36 c N 4.863 123.687 118.600 0.373 0.000 2.634 36 c HA 0.939 5.509 4.570 0.000 0.000 0.313 36 c C -0.694 173.522 174.090 0.210 0.000 1.198 36 c CA -0.732 55.701 56.329 0.173 0.000 1.605 36 c CB 0.916 43.658 42.510 0.387 0.000 2.196 36 c HN 0.828 nan 8.230 nan 0.000 0.486 37 F N -0.549 119.343 119.950 -0.097 0.000 2.807 37 F HA 0.712 5.239 4.527 0.000 0.000 0.316 37 F C -1.062 174.697 175.800 -0.068 0.000 1.162 37 F CA -1.265 56.688 58.000 -0.078 0.000 0.910 37 F CB 0.828 39.785 39.000 -0.072 0.000 1.314 37 F HN 0.375 nan 8.300 nan 0.000 0.454 38 R N 1.134 121.793 120.500 0.265 0.000 2.589 38 R HA 0.926 5.267 4.340 0.000 0.000 0.293 38 R C -1.144 175.510 176.300 0.590 0.000 0.963 38 R CA -1.088 55.248 56.100 0.394 0.000 0.905 38 R CB 2.016 32.592 30.300 0.459 0.000 1.144 38 R HN 1.005 nan 8.270 nan 0.000 0.459 39 A N 1.836 124.983 122.820 0.544 0.000 2.539 39 A HA 0.591 4.911 4.320 0.000 0.000 0.296 39 A C -2.038 175.688 177.584 0.236 0.000 1.073 39 A CA -0.535 51.802 52.037 0.500 0.000 0.700 39 A CB 1.774 21.070 19.000 0.495 0.000 1.296 39 A HN 0.625 nan 8.150 nan 0.000 0.405 40 Y N 0.994 121.261 120.300 -0.056 0.000 2.315 40 Y HA 0.673 5.223 4.550 0.000 0.000 0.324 40 Y C -0.562 175.231 175.900 -0.178 0.000 1.062 40 Y CA -0.997 56.851 58.100 -0.420 0.000 1.159 40 Y CB 1.653 39.299 38.460 -1.358 0.000 1.145 40 Y HN 0.933 nan 8.280 nan 0.000 0.442 41 S N 3.380 119.035 115.700 -0.076 0.000 2.546 41 S HA 0.468 4.938 4.470 0.000 0.000 0.274 41 S C -0.856 173.604 174.600 -0.234 0.000 1.121 41 S CA -0.556 57.440 58.200 -0.340 0.000 0.887 41 S CB 1.015 63.915 63.200 -0.500 0.000 1.094 41 S HN 0.679 nan 8.310 nan 0.000 0.474 42 D N 3.013 123.237 120.400 -0.293 0.000 2.463 42 D HA 0.224 4.864 4.640 0.000 0.000 0.224 42 D C 0.174 176.549 176.300 0.124 0.000 1.174 42 D CA -0.268 53.646 54.000 -0.144 0.000 0.829 42 D CB -0.337 40.279 40.800 -0.308 0.000 0.993 42 D HN 0.392 nan 8.370 nan 0.000 0.497 43 L N 0.488 121.731 121.223 0.034 0.000 2.426 43 L HA 0.153 4.493 4.340 0.000 0.000 0.271 43 L C 1.142 178.142 176.870 0.217 0.000 1.169 43 L CA -0.118 54.763 54.840 0.069 0.000 0.836 43 L CB 1.198 43.196 42.059 -0.100 0.000 1.112 43 L HN 0.005 nan 8.230 nan 0.000 0.465 44 S N 0.788 116.530 115.700 0.071 0.000 2.497 44 S HA 0.069 4.539 4.470 0.000 0.000 0.221 44 S C 0.652 175.213 174.600 -0.066 0.000 1.037 44 S CA -0.203 57.923 58.200 -0.123 0.000 0.920 44 S CB 0.179 63.266 63.200 -0.188 0.000 0.800 44 S HN 0.647 nan 8.310 nan 0.000 0.505 45 R N 1.540 122.046 120.500 0.011 0.000 2.738 45 R HA 0.654 4.994 4.340 0.000 0.000 0.275 45 R C 0.224 176.536 176.300 0.020 0.000 1.121 45 R CA -0.254 55.850 56.100 0.008 0.000 1.207 45 R CB 0.111 30.427 30.300 0.027 0.000 1.141 45 R HN 0.053 nan 8.270 nan 0.000 0.571 46 A N 0.782 123.574 122.820 -0.046 0.000 2.466 46 A HA 0.336 4.657 4.320 0.000 0.000 0.238 46 A C -0.771 176.731 177.584 -0.137 0.000 1.074 46 A CA -0.079 51.833 52.037 -0.208 0.000 0.774 46 A CB -0.292 18.652 19.000 -0.092 0.000 1.015 46 A HN 0.768 nan 8.150 nan 0.000 0.498 47 Y N -1.010 119.014 120.300 -0.461 0.000 2.592 47 Y HA 0.625 5.175 4.550 0.000 0.000 0.334 47 Y C -0.266 175.369 175.900 -0.441 0.000 1.136 47 Y CA -0.693 57.222 58.100 -0.308 0.000 1.042 47 Y CB 0.719 39.141 38.460 -0.064 0.000 1.325 47 Y HN 0.591 nan 8.280 nan 0.000 0.457 48 S N 1.934 117.696 115.700 0.103 0.000 2.513 48 S HA 0.417 4.887 4.470 0.000 0.000 0.276 48 S C 0.211 174.926 174.600 0.192 0.000 1.254 48 S CA -0.554 57.771 58.200 0.208 0.000 1.053 48 S CB 0.459 63.807 63.200 0.246 0.000 0.958 48 S HN 0.800 nan 8.310 nan 0.000 0.491 49 L N 3.850 125.183 121.223 0.184 0.000 2.253 49 L HA 0.456 4.796 4.340 0.000 0.000 0.205 49 L C 0.004 176.830 176.870 -0.073 0.000 1.078 49 L CA 0.311 55.167 54.840 0.028 0.000 0.805 49 L CB 0.159 42.384 42.059 0.276 0.000 0.963 49 L HN 0.694 nan 8.230 nan 0.000 0.459 50 F N -0.349 119.557 119.950 -0.073 0.000 2.689 50 F HA 0.378 4.905 4.527 0.000 0.000 0.332 50 F C -0.630 175.192 175.800 0.036 0.000 1.209 50 F CA -0.633 57.315 58.000 -0.087 0.000 1.028 50 F CB 1.598 40.548 39.000 -0.084 0.000 1.291 50 F HN -0.369 nan 8.300 nan 0.000 0.500 51 S N 6.065 121.593 115.700 -0.287 0.000 2.530 51 S HA 0.511 4.981 4.470 0.000 0.000 0.322 51 S C -1.958 172.524 174.600 -0.197 0.000 1.085 51 S CA -0.314 57.808 58.200 -0.131 0.000 1.096 51 S CB 0.603 63.753 63.200 -0.084 0.000 0.988 51 S HN 0.597 nan 8.310 nan 0.000 0.466 52 Y N 5.551 125.749 120.300 -0.170 0.000 2.332 52 Y HA 0.627 5.177 4.550 0.000 0.000 0.326 52 Y C -1.063 174.827 175.900 -0.017 0.000 0.978 52 Y CA -0.975 57.053 58.100 -0.120 0.000 1.205 52 Y CB 0.759 39.207 38.460 -0.020 0.000 1.131 52 Y HN 0.658 nan 8.280 nan 0.000 0.462 53 N N 2.364 121.106 118.700 0.071 0.000 2.292 53 N HA 0.626 5.367 4.740 0.000 0.000 0.303 53 N C -0.750 174.860 175.510 0.168 0.000 1.140 53 N CA -0.376 52.757 53.050 0.139 0.000 0.788 53 N CB 2.084 40.634 38.487 0.104 0.000 1.361 53 N HN 0.677 nan 8.380 nan 0.000 0.489 54 T N -2.314 112.354 114.554 0.191 0.000 2.888 54 T HA 0.408 4.758 4.350 0.000 0.000 0.288 54 T C -0.290 174.328 174.700 -0.137 0.000 1.063 54 T CA -0.772 61.389 62.100 0.101 0.000 1.010 54 T CB 1.134 70.039 68.868 0.062 0.000 1.214 54 T HN 0.220 nan 8.240 nan 0.000 0.533 55 Q N 0.354 119.813 119.800 -0.568 0.000 2.255 55 Q HA 0.424 4.764 4.340 0.000 0.000 0.280 55 Q C 1.377 177.248 176.000 -0.215 0.000 1.068 55 Q CA 1.627 57.076 55.803 -0.591 0.000 0.911 55 Q CB -0.485 27.878 28.738 -0.625 0.000 1.157 55 Q HN 1.498 nan 8.270 nan 0.000 0.380 56 G N 4.212 112.939 108.800 -0.122 0.000 2.184 56 G HA2 -0.297 3.663 3.960 0.000 0.000 0.264 56 G HA3 -0.297 3.663 3.960 0.000 0.000 0.264 56 G C -0.186 174.709 174.900 -0.009 0.000 0.975 56 G CA 0.318 45.388 45.100 -0.050 0.000 0.642 56 G HN 0.574 nan 8.290 nan 0.000 0.536 57 R N 0.364 120.869 120.500 0.010 0.000 2.473 57 R HA 0.427 4.767 4.340 0.000 0.000 0.303 57 R C -1.444 174.893 176.300 0.063 0.000 1.002 57 R CA -0.858 55.270 56.100 0.047 0.000 0.884 57 R CB 1.408 31.755 30.300 0.077 0.000 1.173 57 R HN 0.195 nan 8.270 nan 0.000 0.464 58 D N 1.639 122.064 120.400 0.042 0.000 2.264 58 D HA 0.111 4.751 4.640 0.000 0.000 0.249 58 D C -0.049 176.263 176.300 0.021 0.000 1.070 58 D CA 0.126 54.140 54.000 0.024 0.000 0.912 58 D CB 0.716 41.513 40.800 -0.005 0.000 1.193 58 D HN 0.392 nan 8.370 nan 0.000 0.427 59 N N 1.778 120.473 118.700 -0.009 0.000 2.727 59 N HA -0.224 4.516 4.740 0.000 0.000 0.249 59 N C 0.522 176.069 175.510 0.062 0.000 1.048 59 N CA 0.843 53.870 53.050 -0.038 0.000 0.714 59 N CB -0.971 37.415 38.487 -0.169 0.000 0.959 59 N HN 0.554 nan 8.380 nan 0.000 0.544 60 E N 0.233 120.507 120.200 0.123 0.000 2.072 60 E HA 0.091 4.441 4.350 0.000 0.000 0.191 60 E C 0.503 177.138 176.600 0.059 0.000 0.985 60 E CA 1.048 57.542 56.400 0.156 0.000 0.801 60 E CB 0.256 30.133 29.700 0.294 0.000 0.750 60 E HN 0.594 nan 8.360 nan 0.000 0.452 61 L N 0.581 121.840 121.223 0.059 0.000 2.596 61 L HA 0.387 4.727 4.340 0.000 0.000 0.265 61 L C -2.054 174.898 176.870 0.137 0.000 0.962 61 L CA -0.888 53.908 54.840 -0.073 0.000 0.891 61 L CB 1.228 42.933 42.059 -0.589 0.000 1.248 61 L HN 0.100 nan 8.230 nan 0.000 0.410 62 L N 5.699 127.050 121.223 0.214 0.000 2.436 62 L HA 0.677 5.018 4.340 0.000 0.000 0.268 62 L C -1.534 175.597 176.870 0.435 0.000 0.974 62 L CA -0.333 54.665 54.840 0.263 0.000 0.826 62 L CB 2.255 44.311 42.059 -0.004 0.000 1.291 62 L HN 0.262 nan 8.230 nan 0.000 0.406 63 V N 5.476 125.680 119.914 0.483 0.000 2.357 63 V HA 0.473 4.594 4.120 0.000 0.000 0.284 63 V C -1.145 175.272 176.094 0.539 0.000 1.018 63 V CA -0.482 62.160 62.300 0.569 0.000 0.841 63 V CB 1.070 33.253 31.823 0.600 0.000 0.991 63 V HN 0.719 nan 8.190 nan 0.000 0.437 64 Y N 4.073 124.589 120.300 0.359 0.000 2.492 64 Y HA 0.645 5.196 4.550 0.000 0.000 0.346 64 Y C -0.337 175.600 175.900 0.061 0.000 0.997 64 Y CA -1.275 56.944 58.100 0.198 0.000 1.025 64 Y CB 2.137 40.741 38.460 0.239 0.000 1.263 64 Y HN 0.587 nan 8.280 nan 0.000 0.454 65 K N 4.063 124.133 120.400 -0.550 0.000 2.404 65 K HA 0.302 4.622 4.320 0.000 0.000 0.257 65 K C 0.215 176.379 176.600 -0.728 0.000 1.026 65 K CA -0.065 55.818 56.287 -0.675 0.000 0.951 65 K CB 0.814 32.723 32.500 -0.984 0.000 1.203 65 K HN 0.817 nan 8.250 nan 0.000 0.446 66 E N 3.340 123.328 120.200 -0.354 0.000 2.152 66 E HA -0.083 4.267 4.350 0.000 0.000 0.192 66 E C 0.072 176.527 176.600 -0.242 0.000 0.983 66 E CA 0.915 57.206 56.400 -0.182 0.000 0.818 66 E CB 0.225 29.932 29.700 0.012 0.000 0.758 66 E HN 0.604 nan 8.360 nan 0.000 0.467 67 R N -1.518 118.798 120.500 -0.307 0.000 2.741 67 R HA 0.284 4.624 4.340 0.000 0.000 0.276 67 R C -0.858 175.252 176.300 -0.316 0.000 1.028 67 R CA -0.777 55.159 56.100 -0.273 0.000 0.865 67 R CB 0.847 31.035 30.300 -0.188 0.000 1.268 67 R HN -0.092 nan 8.270 nan 0.000 0.475 68 V N 1.493 121.238 119.914 -0.282 0.000 2.720 68 V HA 0.298 4.418 4.120 0.000 0.000 0.307 68 V C 1.323 177.293 176.094 -0.206 0.000 1.071 68 V CA 2.519 64.674 62.300 -0.241 0.000 1.199 68 V CB 0.283 31.952 31.823 -0.256 0.000 0.900 68 V HN 1.161 nan 8.190 nan 0.000 0.494 69 G N 4.281 112.966 108.800 -0.191 0.000 2.159 69 G HA2 -0.212 3.748 3.960 0.000 0.000 0.256 69 G HA3 -0.212 3.748 3.960 0.000 0.000 0.256 69 G C -0.033 174.758 174.900 -0.182 0.000 0.977 69 G CA 0.446 45.474 45.100 -0.120 0.000 0.652 69 G HN 0.895 nan 8.290 nan 0.000 0.531 70 E N -0.679 119.290 120.200 -0.384 0.000 2.260 70 E HA 0.551 4.901 4.350 0.000 0.000 0.266 70 E C -1.410 174.841 176.600 -0.581 0.000 0.887 70 E CA -0.724 55.475 56.400 -0.335 0.000 0.777 70 E CB 1.452 31.021 29.700 -0.217 0.000 1.205 70 E HN 0.272 nan 8.360 nan 0.000 0.414 71 Y N 0.683 120.779 120.300 -0.340 0.000 2.364 71 Y HA 0.371 4.921 4.550 0.000 0.000 0.340 71 Y C 0.123 175.792 175.900 -0.386 0.000 0.975 71 Y CA -0.602 57.195 58.100 -0.506 0.000 1.089 71 Y CB 2.125 39.934 38.460 -1.085 0.000 1.192 71 Y HN 0.306 nan 8.280 nan 0.000 0.454 72 S N 3.581 119.349 115.700 0.113 0.000 2.503 72 S HA 0.615 5.085 4.470 0.000 0.000 0.301 72 S C -1.478 173.475 174.600 0.589 0.000 1.087 72 S CA -0.668 57.707 58.200 0.293 0.000 1.042 72 S CB 1.541 64.886 63.200 0.243 0.000 1.043 72 S HN 0.513 nan 8.310 nan 0.000 0.489 73 L N 3.355 124.879 121.223 0.501 0.000 2.333 73 L HA 0.617 4.957 4.340 0.000 0.000 0.280 73 L C -1.913 175.051 176.870 0.156 0.000 1.004 73 L CA -0.364 54.711 54.840 0.393 0.000 0.820 73 L CB 0.608 42.789 42.059 0.205 0.000 1.247 73 L HN 0.580 nan 8.230 nan 0.000 0.416 74 Y N 5.644 126.013 120.300 0.114 0.000 2.342 74 Y HA 0.627 5.177 4.550 0.000 0.000 0.334 74 Y C -0.126 175.728 175.900 -0.076 0.000 1.067 74 Y CA -0.876 57.237 58.100 0.023 0.000 1.128 74 Y CB 1.469 39.941 38.460 0.020 0.000 1.200 74 Y HN 0.303 nan 8.280 nan 0.000 0.464 75 I N 2.301 122.839 120.570 -0.053 0.000 2.439 75 I HA 0.291 4.461 4.170 0.000 0.000 0.285 75 I C 0.704 176.644 176.117 -0.296 0.000 1.021 75 I CA -0.849 60.290 61.300 -0.268 0.000 1.091 75 I CB 1.112 38.715 38.000 -0.662 0.000 1.242 75 I HN 0.858 nan 8.210 nan 0.000 0.439 76 G N 6.621 115.310 108.800 -0.186 0.000 2.356 76 G HA2 -0.339 3.621 3.960 0.000 0.000 0.296 76 G HA3 -0.339 3.621 3.960 0.000 0.000 0.296 76 G C 1.003 175.794 174.900 -0.182 0.000 1.022 76 G CA 0.995 45.934 45.100 -0.269 0.000 0.961 76 G HN 0.872 nan 8.290 nan 0.000 0.510 77 R N -2.794 117.725 120.500 0.032 0.000 3.621 77 R HA -0.196 4.144 4.340 0.000 0.000 0.410 77 R C 0.861 177.334 176.300 0.288 0.000 0.541 77 R CA 1.695 57.902 56.100 0.178 0.000 1.518 77 R CB -1.568 28.816 30.300 0.140 0.000 2.022 77 R HN 0.733 nan 8.270 nan 0.000 0.356 78 H N 2.440 121.490 119.070 -0.034 0.000 2.690 78 H HA 0.290 4.846 4.556 0.000 0.000 0.365 78 H C 0.398 175.622 175.328 -0.173 0.000 1.142 78 H CA 0.265 56.260 56.048 -0.089 0.000 1.417 78 H CB 0.826 30.517 29.762 -0.119 0.000 1.446 78 H HN 0.215 nan 8.280 nan 0.000 0.599 79 K N 0.374 120.673 120.400 -0.169 0.000 2.443 79 K HA 0.612 4.932 4.320 0.000 0.000 0.251 79 K C -1.333 175.143 176.600 -0.207 0.000 0.972 79 K CA -0.952 55.079 56.287 -0.426 0.000 0.833 79 K CB 2.228 34.078 32.500 -1.084 0.000 1.317 79 K HN 0.370 nan 8.250 nan 0.000 0.441 80 V N -2.087 117.746 119.914 -0.136 0.000 3.040 80 V HA 0.744 4.865 4.120 0.000 0.000 0.312 80 V C -1.068 175.049 176.094 0.039 0.000 1.115 80 V CA -0.520 61.771 62.300 -0.015 0.000 0.998 80 V CB 1.859 33.721 31.823 0.065 0.000 1.042 80 V HN 0.925 nan 8.190 nan 0.000 0.433 81 T N 1.874 116.455 114.554 0.046 0.000 2.916 81 T HA 0.712 5.062 4.350 0.000 0.000 0.298 81 T C -0.533 174.191 174.700 0.040 0.000 1.031 81 T CA -0.413 61.713 62.100 0.044 0.000 0.993 81 T CB 1.780 70.642 68.868 -0.011 0.000 1.045 81 T HN 0.925 nan 8.240 nan 0.000 0.454 82 S N 1.615 117.322 115.700 0.012 0.000 2.599 82 S HA 0.611 5.081 4.470 0.000 0.000 0.287 82 S C -0.780 173.795 174.600 -0.043 0.000 1.105 82 S CA -1.015 57.185 58.200 0.000 0.000 0.899 82 S CB 1.696 64.932 63.200 0.060 0.000 1.100 82 S HN 0.520 nan 8.310 nan 0.000 0.482 83 K N 0.823 121.205 120.400 -0.030 0.000 2.166 83 K HA 0.829 5.149 4.320 0.000 0.000 0.245 83 K C -1.290 175.304 176.600 -0.011 0.000 0.967 83 K CA -0.797 55.474 56.287 -0.027 0.000 0.863 83 K CB 2.037 34.515 32.500 -0.036 0.000 1.107 83 K HN 0.303 nan 8.250 nan 0.000 0.436 84 V N 2.515 122.436 119.914 0.011 0.000 3.120 84 V HA 0.374 4.494 4.120 0.000 0.000 0.303 84 V C -1.439 174.669 176.094 0.023 0.000 1.238 84 V CA -0.900 61.411 62.300 0.018 0.000 1.008 84 V CB 2.006 33.857 31.823 0.047 0.000 1.064 84 V HN 0.638 nan 8.190 nan 0.000 0.434 85 I N 4.729 125.308 120.570 0.015 0.000 2.452 85 I HA 0.405 4.575 4.170 0.000 0.000 0.287 85 I C 0.288 176.433 176.117 0.047 0.000 1.079 85 I CA 0.476 61.790 61.300 0.023 0.000 1.387 85 I CB 0.429 38.437 38.000 0.013 0.000 1.404 85 I HN 0.623 nan 8.210 nan 0.000 0.522 86 E N 5.867 126.105 120.200 0.064 0.000 2.408 86 E HA 0.443 4.793 4.350 0.000 0.000 0.275 86 E C -1.083 175.580 176.600 0.105 0.000 0.935 86 E CA -1.054 55.403 56.400 0.094 0.000 0.775 86 E CB 2.532 32.315 29.700 0.137 0.000 1.277 86 E HN 0.424 nan 8.360 nan 0.000 0.455 87 K N 0.960 121.429 120.400 0.115 0.000 2.098 87 K HA 0.467 4.787 4.320 0.000 0.000 0.257 87 K C -0.894 175.830 176.600 0.206 0.000 0.999 87 K CA -0.413 55.950 56.287 0.128 0.000 0.924 87 K CB 0.880 33.431 32.500 0.084 0.000 1.028 87 K HN 0.293 nan 8.250 nan 0.000 0.466 88 F N 2.021 121.998 119.950 0.045 0.000 2.574 88 F HA 0.381 4.908 4.527 -0.000 0.000 0.313 88 F C -2.443 173.384 175.800 0.045 0.000 1.130 88 F CA -2.040 55.990 58.000 0.050 0.000 0.936 88 F CB 1.055 40.075 39.000 0.033 0.000 1.219 88 F HN 0.372 nan 8.300 nan 0.000 0.445 89 P HA 0.758 nan 4.420 nan 0.000 0.276 89 P C -1.705 175.519 177.300 -0.126 0.000 1.244 89 P CA -0.575 62.071 63.100 -0.758 0.000 0.801 89 P CB 1.462 32.724 31.700 -0.730 0.000 1.006 90 A N 1.496 124.353 122.820 0.061 0.000 2.577 90 A HA 0.606 4.926 4.320 0.000 0.000 0.297 90 A C -3.035 174.541 177.584 -0.014 0.000 1.060 90 A CA -1.289 50.767 52.037 0.032 0.000 0.697 90 A CB 0.648 19.676 19.000 0.047 0.000 1.281 90 A HN 0.346 nan 8.150 nan 0.000 0.402 91 P HA 0.348 nan 4.420 nan 0.000 0.267 91 P C -0.620 176.694 177.300 0.024 0.000 1.200 91 P CA -0.008 62.858 63.100 -0.390 0.000 0.772 91 P CB 0.885 32.332 31.700 -0.422 0.000 0.855 92 V N 2.395 122.400 119.914 0.151 0.000 2.925 92 V HA 0.360 4.480 4.120 0.000 0.000 0.311 92 V C -1.281 174.970 176.094 0.262 0.000 1.104 92 V CA -0.676 61.747 62.300 0.206 0.000 0.954 92 V CB 2.039 33.984 31.823 0.203 0.000 1.022 92 V HN 0.601 nan 8.190 nan 0.000 0.427 93 H N 6.023 125.167 119.070 0.124 0.000 2.476 93 H HA 0.587 5.143 4.556 0.000 0.000 0.328 93 H C -1.341 173.918 175.328 -0.116 0.000 1.073 93 H CA -0.431 55.662 56.048 0.075 0.000 1.229 93 H CB 1.537 31.456 29.762 0.262 0.000 1.432 93 H HN 0.582 nan 8.280 nan 0.000 0.477 94 I N 5.072 125.194 120.570 -0.748 0.000 2.436 94 I HA 0.206 4.377 4.170 0.000 0.000 0.289 94 I C -0.486 175.233 176.117 -0.664 0.000 1.010 94 I CA -0.536 60.372 61.300 -0.654 0.000 1.098 94 I CB 1.651 39.189 38.000 -0.770 0.000 1.266 94 I HN 0.465 nan 8.210 nan 0.000 0.434 95 c N 5.413 123.868 118.600 -0.241 0.000 2.507 95 c HA 0.767 5.337 4.570 0.000 0.000 0.319 95 c C -0.312 173.788 174.090 0.017 0.000 1.208 95 c CA -0.664 55.611 56.329 -0.090 0.000 1.619 95 c CB 1.901 44.392 42.510 -0.031 0.000 2.230 95 c HN 0.571 nan 8.230 nan 0.000 0.492 96 V N 3.905 123.796 119.914 -0.037 0.000 2.686 96 V HA 0.839 4.959 4.120 0.000 0.000 0.306 96 V C -0.367 175.637 176.094 -0.150 0.000 1.065 96 V CA 0.092 62.259 62.300 -0.221 0.000 0.894 96 V CB 2.298 33.776 31.823 -0.575 0.000 1.004 96 V HN 1.090 nan 8.190 nan 0.000 0.424 97 S N 5.223 120.789 115.700 -0.224 0.000 2.600 97 S HA 0.867 5.337 4.470 0.000 0.000 0.300 97 S C -1.371 172.989 174.600 -0.399 0.000 1.087 97 S CA -0.690 57.298 58.200 -0.354 0.000 0.965 97 S CB 2.034 65.105 63.200 -0.216 0.000 1.089 97 S HN 1.243 nan 8.310 nan 0.000 0.496 98 W N 1.067 121.834 121.300 -0.888 0.000 3.138 98 W HA 0.607 5.267 4.660 0.000 0.000 0.331 98 W C -1.651 174.628 176.519 -0.400 0.000 1.166 98 W CA -0.414 56.583 57.345 -0.581 0.000 1.212 98 W CB 1.468 30.604 29.460 -0.541 0.000 1.399 98 W HN 0.911 nan 8.180 nan 0.000 0.514 99 E N 3.725 123.253 120.200 -1.119 0.000 2.220 99 E HA 0.216 4.566 4.350 0.000 0.000 0.256 99 E C 0.295 176.062 176.600 -1.389 0.000 0.881 99 E CA -0.078 55.746 56.400 -0.961 0.000 0.766 99 E CB 2.172 31.554 29.700 -0.530 0.000 1.187 99 E HN 0.445 nan 8.360 nan 0.000 0.419 100 S N 2.738 117.581 115.700 -1.429 0.000 2.370 100 S HA -0.203 4.267 4.470 0.000 0.000 0.226 100 S C 1.836 176.138 174.600 -0.497 0.000 1.033 100 S CA 2.339 59.909 58.200 -1.051 0.000 1.011 100 S CB -0.161 62.622 63.200 -0.695 0.000 0.852 100 S HN 0.647 nan 8.310 nan 0.000 0.457 101 S N 0.939 116.398 115.700 -0.401 0.000 2.400 101 S HA -0.098 4.372 4.470 0.000 0.000 0.232 101 S C 1.936 176.432 174.600 -0.173 0.000 1.025 101 S CA 1.615 59.684 58.200 -0.218 0.000 0.993 101 S CB -0.712 62.384 63.200 -0.173 0.000 0.808 101 S HN 0.763 nan 8.310 nan 0.000 0.478 102 S N -0.616 114.945 115.700 -0.231 0.000 2.505 102 S HA 0.527 4.997 4.470 0.000 0.000 0.216 102 S C 1.663 176.181 174.600 -0.136 0.000 1.018 102 S CA 0.498 58.604 58.200 -0.156 0.000 0.911 102 S CB -0.175 62.933 63.200 -0.153 0.000 0.818 102 S HN 1.451 nan 8.310 nan 0.000 0.497 103 G N 1.666 110.322 108.800 -0.240 0.000 2.189 103 G HA2 -0.216 3.744 3.960 0.000 0.000 0.267 103 G HA3 -0.216 3.744 3.960 0.000 0.000 0.267 103 G C 0.049 174.919 174.900 -0.051 0.000 0.975 103 G CA 0.277 45.329 45.100 -0.079 0.000 0.644 103 G HN 0.509 nan 8.290 nan 0.000 0.537 104 I N 1.550 122.008 120.570 -0.188 0.000 2.556 104 I HA 0.487 4.657 4.170 0.000 0.000 0.284 104 I C 0.924 177.018 176.117 -0.039 0.000 1.114 104 I CA -0.013 61.240 61.300 -0.079 0.000 1.418 104 I CB 0.736 38.677 38.000 -0.099 0.000 1.394 104 I HN 0.387 nan 8.210 nan 0.000 0.552 105 A N 7.118 129.989 122.820 0.085 0.000 2.288 105 A HA 0.568 4.888 4.320 0.000 0.000 0.320 105 A C -0.134 177.438 177.584 -0.020 0.000 1.217 105 A CA -0.617 51.460 52.037 0.067 0.000 0.840 105 A CB 0.641 19.712 19.000 0.118 0.000 1.179 105 A HN 0.739 nan 8.150 nan 0.000 0.504 106 E N 1.790 121.948 120.200 -0.070 0.000 2.145 106 E HA 0.401 4.751 4.350 0.000 0.000 0.262 106 E C -1.612 174.968 176.600 -0.032 0.000 0.883 106 E CA -0.168 56.224 56.400 -0.013 0.000 0.748 106 E CB 1.438 31.232 29.700 0.158 0.000 1.140 106 E HN 0.568 nan 8.360 nan 0.000 0.417 107 F N 1.951 121.887 119.950 -0.024 0.000 2.394 107 F HA 0.362 4.889 4.527 0.000 0.000 0.340 107 F C -0.401 175.306 175.800 -0.155 0.000 1.105 107 F CA -0.226 57.757 58.000 -0.028 0.000 1.124 107 F CB 0.760 39.712 39.000 -0.080 0.000 1.145 107 F HN 0.385 nan 8.300 nan 0.000 0.505 108 W N 5.448 126.772 121.300 0.039 0.000 2.683 108 W HA 0.586 5.246 4.660 0.000 0.000 0.329 108 W C -1.323 175.111 176.519 -0.142 0.000 1.037 108 W CA -0.600 56.709 57.345 -0.059 0.000 1.232 108 W CB 1.236 30.651 29.460 -0.074 0.000 1.390 108 W HN 0.015 nan 8.180 nan 0.000 0.465 109 I N 4.863 125.423 120.570 -0.017 0.000 2.382 109 I HA 0.157 4.328 4.170 0.000 0.000 0.286 109 I C 0.082 176.105 176.117 -0.157 0.000 1.002 109 I CA -1.114 60.099 61.300 -0.147 0.000 1.135 109 I CB 1.194 39.066 38.000 -0.214 0.000 1.288 109 I HN 0.556 nan 8.210 nan 0.000 0.448 110 N N 5.138 123.695 118.700 -0.238 0.000 2.716 110 N HA -0.214 4.526 4.740 0.000 0.000 0.250 110 N C 1.133 176.054 175.510 -0.981 0.000 1.033 110 N CA 1.241 53.896 53.050 -0.658 0.000 0.727 110 N CB -1.028 37.330 38.487 -0.217 0.000 0.950 110 N HN 1.124 nan 8.380 nan 0.000 0.541 111 G N -2.362 106.045 108.800 -0.654 0.000 2.162 111 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 111 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 111 G C 0.142 175.134 174.900 0.152 0.000 0.976 111 G CA 0.813 45.778 45.100 -0.224 0.000 0.655 111 G HN 0.532 nan 8.290 nan 0.000 0.533 112 T N 3.324 117.908 114.554 0.050 0.000 2.771 112 T HA 0.580 4.930 4.350 0.000 0.000 0.281 112 T C -2.392 172.174 174.700 -0.223 0.000 0.982 112 T CA -0.957 61.130 62.100 -0.022 0.000 0.978 112 T CB 2.702 71.527 68.868 -0.072 0.000 0.930 112 T HN 0.132 nan 8.240 nan 0.000 0.447 113 P HA 0.267 nan 4.420 nan 0.000 0.281 113 P C -0.314 176.653 177.300 -0.556 0.000 1.252 113 P CA -0.410 61.994 63.100 -1.160 0.000 0.778 113 P CB 0.754 31.571 31.700 -1.472 0.000 0.895 114 L N 2.636 123.604 121.223 -0.424 0.000 2.479 114 L HA 0.298 4.638 4.340 0.000 0.000 0.249 114 L C 0.753 177.511 176.870 -0.188 0.000 1.178 114 L CA -1.299 53.416 54.840 -0.207 0.000 0.811 114 L CB 0.297 42.309 42.059 -0.079 0.000 1.187 114 L HN 0.110 nan 8.230 nan 0.000 0.480 115 V N 1.178 121.030 119.914 -0.103 0.000 2.599 115 V HA -0.042 4.078 4.120 0.000 0.000 0.300 115 V C 0.550 176.617 176.094 -0.045 0.000 1.034 115 V CA -0.091 62.163 62.300 -0.077 0.000 1.115 115 V CB 0.046 31.842 31.823 -0.046 0.000 0.934 115 V HN 0.601 nan 8.190 nan 0.000 0.485 116 K N 4.628 124.995 120.400 -0.056 0.000 2.436 116 K HA 0.243 4.563 4.320 0.000 0.000 0.275 116 K C -0.053 176.553 176.600 0.011 0.000 0.999 116 K CA -0.107 56.166 56.287 -0.023 0.000 0.980 116 K CB 0.411 32.890 32.500 -0.036 0.000 0.919 116 K HN 0.504 nan 8.250 nan 0.000 0.484 117 K N 0.449 120.875 120.400 0.043 0.000 2.378 117 K HA 0.593 4.913 4.320 0.000 0.000 0.244 117 K C -0.303 176.339 176.600 0.070 0.000 1.039 117 K CA -0.985 55.335 56.287 0.054 0.000 0.863 117 K CB 2.099 34.644 32.500 0.076 0.000 1.326 117 K HN 0.774 nan 8.250 nan 0.000 0.460 118 G N 0.711 109.558 108.800 0.078 0.000 2.682 118 G HA2 0.713 4.673 3.960 0.000 0.000 0.300 118 G HA3 0.713 4.673 3.960 0.000 0.000 0.300 118 G C -1.238 173.747 174.900 0.142 0.000 1.391 118 G CA -0.718 44.447 45.100 0.108 0.000 0.990 118 G HN 0.512 nan 8.290 nan 0.000 0.501 119 L N -1.207 120.160 121.223 0.239 0.000 2.582 119 L HA 0.782 5.123 4.340 0.000 0.000 0.257 119 L C 0.262 177.351 176.870 0.365 0.000 0.974 119 L CA -1.342 53.642 54.840 0.240 0.000 0.851 119 L CB 2.006 44.161 42.059 0.160 0.000 1.424 119 L HN 0.513 nan 8.230 nan 0.000 0.412 120 R N 0.663 121.318 120.500 0.259 0.000 3.525 120 R HA -0.189 4.151 4.340 0.000 0.000 0.276 120 R C 0.004 176.568 176.300 0.439 0.000 1.116 120 R CA 1.219 57.469 56.100 0.251 0.000 0.745 120 R CB -1.601 28.736 30.300 0.062 0.000 1.185 120 R HN 0.998 nan 8.270 nan 0.000 0.454 121 Q N 0.263 120.229 119.800 0.277 0.000 2.269 121 Q HA 0.177 4.517 4.340 0.000 0.000 0.300 121 Q C 1.303 177.416 176.000 0.188 0.000 1.070 121 Q CA 1.586 57.489 55.803 0.167 0.000 0.957 121 Q CB 0.161 28.951 28.738 0.088 0.000 1.131 121 Q HN 0.497 nan 8.270 nan 0.000 0.377 122 G N 2.926 111.811 108.800 0.142 0.000 2.217 122 G HA2 -0.352 3.608 3.960 0.000 0.000 0.246 122 G HA3 -0.352 3.608 3.960 0.000 0.000 0.246 122 G C -0.368 174.721 174.900 0.315 0.000 0.990 122 G CA 0.169 45.372 45.100 0.171 0.000 0.627 122 G HN 0.720 nan 8.290 nan 0.000 0.522 123 Y N 0.624 121.084 120.300 0.266 0.000 2.314 123 Y HA 0.600 5.150 4.550 0.000 0.000 0.334 123 Y C -0.277 175.870 175.900 0.413 0.000 1.266 123 Y CA -0.769 57.541 58.100 0.349 0.000 1.391 123 Y CB 0.371 38.992 38.460 0.268 0.000 1.306 123 Y HN 0.020 nan 8.280 nan 0.000 0.558 124 F N 3.407 123.062 119.950 -0.492 0.000 2.467 124 F HA 0.398 4.925 4.527 0.000 0.000 0.336 124 F C -0.531 174.902 175.800 -0.612 0.000 1.123 124 F CA -1.132 56.695 58.000 -0.288 0.000 0.964 124 F CB 1.268 40.172 39.000 -0.161 0.000 1.136 124 F HN 0.119 nan 8.300 nan 0.000 0.447 125 V N 3.002 122.916 119.914 0.001 0.000 2.529 125 V HA 0.013 4.133 4.120 0.000 0.000 0.292 125 V C 0.386 176.544 176.094 0.107 0.000 1.028 125 V CA -0.201 62.123 62.300 0.040 0.000 1.074 125 V CB 0.636 32.471 31.823 0.020 0.000 0.958 125 V HN 0.632 nan 8.190 nan 0.000 0.481 126 E N 3.911 124.192 120.200 0.136 0.000 2.398 126 E HA 0.437 4.787 4.350 0.000 0.000 0.263 126 E C 0.274 177.020 176.600 0.243 0.000 1.046 126 E CA 0.531 57.021 56.400 0.151 0.000 0.908 126 E CB 1.100 30.879 29.700 0.131 0.000 0.963 126 E HN 0.816 nan 8.360 nan 0.000 0.431 127 A N 3.053 125.972 122.820 0.165 0.000 2.450 127 A HA 0.365 4.685 4.320 0.000 0.000 0.281 127 A C -0.504 177.128 177.584 0.081 0.000 1.372 127 A CA 0.055 52.187 52.037 0.158 0.000 0.886 127 A CB 0.172 19.247 19.000 0.124 0.000 1.462 127 A HN 0.789 nan 8.150 nan 0.000 0.514 128 Q N -1.346 118.487 119.800 0.055 0.000 2.452 128 Q HA -0.124 4.217 4.340 0.000 0.000 0.318 128 Q C -2.283 173.749 176.000 0.053 0.000 1.386 128 Q CA 0.479 56.309 55.803 0.046 0.000 0.872 128 Q CB -1.794 26.969 28.738 0.041 0.000 1.151 128 Q HN 0.631 nan 8.270 nan 0.000 0.417 129 P HA 0.203 nan 4.420 nan 0.000 0.278 129 P C -0.543 176.617 177.300 -0.234 0.000 1.258 129 P CA -0.240 62.664 63.100 -0.327 0.000 0.811 129 P CB 0.987 31.952 31.700 -1.226 0.000 1.063 130 K N 1.565 121.785 120.400 -0.301 0.000 2.213 130 K HA 0.549 4.869 4.320 0.000 0.000 0.270 130 K C -0.291 176.106 176.600 -0.337 0.000 1.002 130 K CA -0.605 55.447 56.287 -0.393 0.000 0.868 130 K CB 1.011 33.148 32.500 -0.606 0.000 1.093 130 K HN 0.444 nan 8.250 nan 0.000 0.454 131 I N 3.127 123.524 120.570 -0.289 0.000 2.389 131 I HA 0.309 4.479 4.170 0.000 0.000 0.288 131 I C -0.711 175.245 176.117 -0.268 0.000 0.999 131 I CA -1.112 59.989 61.300 -0.331 0.000 1.129 131 I CB 1.880 39.705 38.000 -0.291 0.000 1.288 131 I HN 0.163 nan 8.210 nan 0.000 0.444 132 V N 7.081 126.808 119.914 -0.312 0.000 2.638 132 V HA 0.476 4.596 4.120 0.000 0.000 0.306 132 V C -0.188 175.744 176.094 -0.270 0.000 1.052 132 V CA -0.571 61.611 62.300 -0.195 0.000 0.885 132 V CB 2.361 34.117 31.823 -0.112 0.000 0.999 132 V HN 0.484 nan 8.190 nan 0.000 0.424 133 L N 3.642 124.749 121.223 -0.194 0.000 2.322 133 L HA 0.779 5.119 4.340 0.000 0.000 0.279 133 L C 1.248 177.906 176.870 -0.353 0.000 1.036 133 L CA 0.276 54.972 54.840 -0.239 0.000 0.807 133 L CB 1.494 43.513 42.059 -0.066 0.000 1.226 133 L HN 0.930 nan 8.230 nan 0.000 0.433 134 G N 1.364 109.782 108.800 -0.637 0.000 2.254 134 G HA2 -0.164 3.797 3.960 0.000 0.000 0.225 134 G HA3 -0.164 3.797 3.960 0.000 0.000 0.225 134 G C 0.088 174.729 174.900 -0.431 0.000 1.003 134 G CA -0.431 44.157 45.100 -0.853 0.000 0.622 134 G HN 0.490 nan 8.290 nan 0.000 0.507 135 Q N -0.215 119.325 119.800 -0.434 0.000 2.456 135 Q HA 0.542 4.882 4.340 0.000 0.000 0.284 135 Q C -1.373 174.474 176.000 -0.255 0.000 1.061 135 Q CA -0.788 54.732 55.803 -0.473 0.000 0.799 135 Q CB 1.934 29.927 28.738 -1.243 0.000 1.445 135 Q HN 0.267 nan 8.270 nan 0.000 0.411 136 E N 1.814 121.982 120.200 -0.053 0.000 2.146 136 E HA 0.194 4.544 4.350 0.000 0.000 0.282 136 E C -0.964 175.750 176.600 0.191 0.000 0.989 136 E CA -0.279 56.161 56.400 0.068 0.000 0.799 136 E CB 0.982 30.757 29.700 0.125 0.000 1.088 136 E HN 0.417 nan 8.360 nan 0.000 0.397 137 Q N 2.697 122.593 119.800 0.160 0.000 2.288 137 Q HA 0.136 4.476 4.340 0.000 0.000 0.254 137 Q C -0.233 175.787 176.000 0.034 0.000 0.932 137 Q CA -0.143 55.752 55.803 0.153 0.000 0.902 137 Q CB 0.985 29.768 28.738 0.074 0.000 1.203 137 Q HN 0.368 nan 8.270 nan 0.000 0.415 138 D N -0.013 120.378 120.400 -0.015 0.000 2.433 138 D HA 0.054 4.694 4.640 0.000 0.000 0.211 138 D C 0.153 176.428 176.300 -0.041 0.000 1.114 138 D CA 0.396 54.375 54.000 -0.034 0.000 0.837 138 D CB 0.702 41.481 40.800 -0.035 0.000 0.984 138 D HN 0.481 nan 8.370 nan 0.000 0.505 139 S N -1.009 114.651 115.700 -0.067 0.000 2.841 139 S HA 0.334 4.804 4.470 0.000 0.000 0.318 139 S C -0.636 173.974 174.600 0.018 0.000 1.127 139 S CA -0.781 57.398 58.200 -0.035 0.000 0.883 139 S CB 1.198 64.350 63.200 -0.079 0.000 1.271 139 S HN -0.024 nan 8.310 nan 0.000 0.567 140 Y N 1.465 121.708 120.300 -0.094 0.000 2.594 140 Y HA 0.470 5.020 4.550 0.000 0.000 0.344 140 Y C 1.292 177.130 175.900 -0.104 0.000 1.185 140 Y CA 0.305 58.354 58.100 -0.085 0.000 1.565 140 Y CB -0.593 37.826 38.460 -0.068 0.000 1.415 140 Y HN 1.241 nan 8.280 nan 0.000 0.488 141 G N 2.325 110.958 108.800 -0.278 0.000 2.179 141 G HA2 -0.109 3.851 3.960 0.000 0.000 0.220 141 G HA3 -0.109 3.851 3.960 0.000 0.000 0.220 141 G C 0.329 175.022 174.900 -0.345 0.000 0.990 141 G CA -0.124 44.796 45.100 -0.300 0.000 0.646 141 G HN 1.268 nan 8.290 nan 0.000 0.517 142 G N -1.165 107.350 108.800 -0.475 0.000 2.793 142 G HA2 0.625 4.586 3.960 0.000 0.000 0.248 142 G HA3 0.625 4.586 3.960 0.000 0.000 0.248 142 G C -0.145 174.266 174.900 -0.815 0.000 1.198 142 G CA 0.392 44.893 45.100 -0.999 0.000 0.865 142 G HN 0.995 nan 8.290 nan 0.000 0.534 143 K N 0.049 120.055 120.400 -0.657 0.000 3.419 143 K HA -0.157 4.163 4.320 0.000 0.000 0.272 143 K C -0.600 175.881 176.600 -0.198 0.000 0.973 143 K CA 0.319 56.408 56.287 -0.330 0.000 0.749 143 K CB -1.388 31.008 32.500 -0.174 0.000 1.403 143 K HN 0.187 nan 8.250 nan 0.000 0.456 144 F N 0.853 120.756 119.950 -0.078 0.000 2.390 144 F HA 0.321 4.848 4.527 0.000 0.000 0.307 144 F C 1.097 176.878 175.800 -0.032 0.000 1.227 144 F CA -0.848 57.110 58.000 -0.070 0.000 1.179 144 F CB 0.429 39.371 39.000 -0.096 0.000 1.280 144 F HN 0.134 nan 8.300 nan 0.000 0.548 145 D N -0.346 120.178 120.400 0.206 0.000 2.616 145 D HA 0.184 4.824 4.640 0.000 0.000 0.238 145 D C 0.605 176.960 176.300 0.091 0.000 1.354 145 D CA -0.598 53.471 54.000 0.116 0.000 0.970 145 D CB 0.988 41.845 40.800 0.094 0.000 1.369 145 D HN 0.591 nan 8.370 nan 0.000 0.585 146 R N 1.681 122.226 120.500 0.074 0.000 2.193 146 R HA -0.026 4.314 4.340 0.000 0.000 0.229 146 R C 0.834 177.161 176.300 0.044 0.000 1.110 146 R CA 0.945 57.075 56.100 0.050 0.000 0.988 146 R CB -0.207 30.120 30.300 0.045 0.000 0.871 146 R HN 0.101 nan 8.270 nan 0.000 0.458 147 S N 0.756 116.490 115.700 0.057 0.000 2.555 147 S HA -0.020 4.450 4.470 0.000 0.000 0.230 147 S C 1.056 175.709 174.600 0.089 0.000 0.978 147 S CA 0.845 59.081 58.200 0.061 0.000 0.934 147 S CB 0.114 63.350 63.200 0.060 0.000 0.766 147 S HN 0.502 nan 8.310 nan 0.000 0.533 148 Q N 0.672 120.536 119.800 0.105 0.000 2.189 148 Q HA 0.173 4.513 4.340 0.000 0.000 0.223 148 Q C 0.197 176.268 176.000 0.118 0.000 0.828 148 Q CA -0.263 55.634 55.803 0.157 0.000 0.967 148 Q CB 0.779 29.656 28.738 0.231 0.000 1.139 148 Q HN 0.467 nan 8.270 nan 0.000 0.497 149 S N 0.083 115.812 115.700 0.048 0.000 2.585 149 S HA 0.239 4.709 4.470 0.000 0.000 0.273 149 S C -0.402 174.179 174.600 -0.032 0.000 1.339 149 S CA -0.648 57.538 58.200 -0.022 0.000 1.028 149 S CB 0.608 63.777 63.200 -0.051 0.000 0.906 149 S HN 0.241 nan 8.310 nan 0.000 0.528 150 F N 2.720 122.504 119.950 -0.277 0.000 2.405 150 F HA 0.581 5.108 4.527 0.000 0.000 0.355 150 F C -0.809 174.775 175.800 -0.360 0.000 1.121 150 F CA -0.856 56.907 58.000 -0.396 0.000 1.112 150 F CB 0.791 39.524 39.000 -0.445 0.000 1.126 150 F HN 0.441 nan 8.300 nan 0.000 0.481 151 V N 6.883 126.219 119.914 -0.963 0.000 2.384 151 V HA 0.901 5.021 4.120 0.000 0.000 0.287 151 V C 0.279 175.772 176.094 -1.001 0.000 1.020 151 V CA 0.229 62.132 62.300 -0.662 0.000 0.850 151 V CB 0.483 32.076 31.823 -0.382 0.000 0.987 151 V HN 1.190 nan 8.190 nan 0.000 0.436 152 G N 4.964 113.420 108.800 -0.573 0.000 2.260 152 G HA2 0.102 4.062 3.960 0.000 0.000 0.250 152 G HA3 0.102 4.062 3.960 0.000 0.000 0.250 152 G C -1.283 173.743 174.900 0.211 0.000 1.340 152 G CA -0.723 44.136 45.100 -0.401 0.000 1.056 152 G HN 0.569 nan 8.290 nan 0.000 0.471 153 E N -0.535 119.924 120.200 0.431 0.000 2.248 153 E HA 0.690 5.040 4.350 0.000 0.000 0.267 153 E C -0.952 176.116 176.600 0.781 0.000 0.877 153 E CA -0.659 56.128 56.400 0.645 0.000 0.759 153 E CB 2.708 32.786 29.700 0.630 0.000 1.182 153 E HN 0.457 nan 8.360 nan 0.000 0.418 154 I N 1.457 122.434 120.570 0.678 0.000 2.582 154 I HA 0.602 4.772 4.170 0.000 0.000 0.292 154 I C 0.051 176.327 176.117 0.265 0.000 1.066 154 I CA -0.578 60.996 61.300 0.457 0.000 1.053 154 I CB 2.213 40.379 38.000 0.278 0.000 1.241 154 I HN 0.632 nan 8.210 nan 0.000 0.421 155 G N 2.076 110.874 108.800 -0.003 0.000 2.727 155 G HA2 0.436 4.396 3.960 0.000 0.000 0.289 155 G HA3 0.436 4.396 3.960 0.000 0.000 0.289 155 G C -1.154 173.135 174.900 -1.018 0.000 1.418 155 G CA -0.470 44.254 45.100 -0.626 0.000 0.818 155 G HN 0.540 nan 8.290 nan 0.000 0.486 156 D N -1.069 118.257 120.400 -1.790 0.000 2.697 156 D HA -0.162 4.478 4.640 0.000 0.000 0.235 156 D C 0.030 175.973 176.300 -0.594 0.000 1.167 156 D CA 0.885 54.287 54.000 -0.996 0.000 0.656 156 D CB -0.708 39.981 40.800 -0.185 0.000 1.025 156 D HN 0.399 nan 8.370 nan 0.000 0.419 157 L N 0.508 121.172 121.223 -0.932 0.000 2.292 157 L HA 0.432 4.772 4.340 0.000 0.000 0.284 157 L C -0.684 175.919 176.870 -0.445 0.000 1.065 157 L CA -0.481 54.188 54.840 -0.284 0.000 0.806 157 L CB 0.559 42.580 42.059 -0.063 0.000 1.175 157 L HN -0.031 nan 8.230 nan 0.000 0.431 158 Y N 4.862 125.152 120.300 -0.018 0.000 2.504 158 Y HA 0.549 5.099 4.550 0.000 0.000 0.344 158 Y C -0.333 175.318 175.900 -0.415 0.000 1.023 158 Y CA -0.689 57.201 58.100 -0.350 0.000 1.020 158 Y CB 2.141 40.148 38.460 -0.754 0.000 1.282 158 Y HN 0.471 nan 8.280 nan 0.000 0.454 159 M N 3.663 123.067 119.600 -0.326 0.000 2.267 159 M HA 0.445 4.925 4.480 0.000 0.000 0.289 159 M C -2.161 174.075 176.300 -0.107 0.000 1.043 159 M CA -0.313 54.939 55.300 -0.081 0.000 0.928 159 M CB 1.828 34.463 32.600 0.058 0.000 1.613 159 M HN 0.710 nan 8.290 nan 0.000 0.450 160 W N 2.816 124.240 121.300 0.207 0.000 2.639 160 W HA 0.281 4.941 4.660 0.000 0.000 0.347 160 W C 0.103 176.737 176.519 0.191 0.000 1.067 160 W CA -0.489 56.958 57.345 0.171 0.000 1.218 160 W CB 1.463 30.992 29.460 0.114 0.000 1.393 160 W HN 0.661 nan 8.180 nan 0.000 0.557 161 D N 0.087 120.718 120.400 0.384 0.000 2.519 161 D HA 0.028 4.668 4.640 0.000 0.000 0.238 161 D C 0.157 176.593 176.300 0.226 0.000 1.192 161 D CA 0.079 54.257 54.000 0.296 0.000 0.835 161 D CB -0.168 40.769 40.800 0.229 0.000 0.975 161 D HN 0.159 nan 8.370 nan 0.000 0.490 162 S N -1.908 113.922 115.700 0.217 0.000 2.651 162 S HA 0.566 5.036 4.470 0.000 0.000 0.279 162 S C -0.702 173.898 174.600 -0.001 0.000 1.148 162 S CA -0.962 57.283 58.200 0.075 0.000 0.837 162 S CB 1.674 64.894 63.200 0.033 0.000 1.138 162 S HN -0.084 nan 8.310 nan 0.000 0.478 163 V N 2.357 122.216 119.914 -0.091 0.000 2.368 163 V HA 0.304 4.424 4.120 0.000 0.000 0.266 163 V C -0.080 175.895 176.094 -0.198 0.000 1.045 163 V CA -0.553 61.654 62.300 -0.154 0.000 0.899 163 V CB 0.312 32.033 31.823 -0.170 0.000 1.006 163 V HN 0.712 nan 8.190 nan 0.000 0.470 164 L N 8.836 129.889 121.223 -0.283 0.000 2.455 164 L HA 0.277 4.617 4.340 0.000 0.000 0.272 164 L C -1.571 175.104 176.870 -0.325 0.000 1.174 164 L CA -1.246 53.360 54.840 -0.389 0.000 0.869 164 L CB 0.746 42.444 42.059 -0.601 0.000 1.130 164 L HN 0.437 nan 8.230 nan 0.000 0.474 165 P HA 0.180 nan 4.420 nan 0.000 0.274 165 P C -2.377 174.716 177.300 -0.346 0.000 1.256 165 P CA -1.608 61.352 63.100 -0.233 0.000 0.795 165 P CB 0.384 31.980 31.700 -0.173 0.000 1.038 166 P HA -0.212 nan 4.420 nan 0.000 0.216 166 P C 1.631 178.693 177.300 -0.398 0.000 1.150 166 P CA 1.834 64.640 63.100 -0.490 0.000 0.843 166 P CB -0.230 31.395 31.700 -0.125 0.000 0.787 167 E N -0.238 119.817 120.200 -0.242 0.000 2.118 167 E HA -0.234 4.116 4.350 0.000 0.000 0.195 167 E C 1.442 177.903 176.600 -0.231 0.000 0.992 167 E CA 1.508 57.794 56.400 -0.189 0.000 0.804 167 E CB -1.195 28.425 29.700 -0.133 0.000 0.741 167 E HN 0.387 nan 8.360 nan 0.000 0.458 168 N N 0.424 118.944 118.700 -0.299 0.000 2.300 168 N HA -0.025 4.715 4.740 0.000 0.000 0.179 168 N C 1.864 177.142 175.510 -0.386 0.000 1.016 168 N CA 0.534 53.380 53.050 -0.339 0.000 0.876 168 N CB 0.091 38.323 38.487 -0.425 0.000 0.979 168 N HN 0.116 nan 8.380 nan 0.000 0.432 169 I N 1.345 121.623 120.570 -0.486 0.000 2.179 169 I HA -0.190 3.980 4.170 0.000 0.000 0.242 169 I C 2.118 178.072 176.117 -0.270 0.000 1.088 169 I CA 1.084 62.087 61.300 -0.494 0.000 1.357 169 I CB -0.964 36.443 38.000 -0.988 0.000 1.051 169 I HN 0.233 nan 8.210 nan 0.000 0.409 170 L N 0.305 121.373 121.223 -0.257 0.000 2.083 170 L HA -0.164 4.176 4.340 0.000 0.000 0.209 170 L C 2.653 179.482 176.870 -0.068 0.000 1.083 170 L CA 1.462 56.258 54.840 -0.073 0.000 0.752 170 L CB -1.225 40.802 42.059 -0.053 0.000 0.899 170 L HN 0.239 nan 8.230 nan 0.000 0.433 171 S N 0.043 115.667 115.700 -0.126 0.000 2.368 171 S HA -0.152 4.318 4.470 0.000 0.000 0.225 171 S C 2.151 176.682 174.600 -0.115 0.000 1.030 171 S CA 1.211 59.340 58.200 -0.119 0.000 0.999 171 S CB -0.139 62.984 63.200 -0.128 0.000 0.844 171 S HN 0.525 nan 8.310 nan 0.000 0.459 172 A N 0.675 123.435 122.820 -0.100 0.000 1.877 172 A HA -0.140 4.180 4.320 0.000 0.000 0.216 172 A C 1.988 179.476 177.584 -0.160 0.000 1.186 172 A CA 1.723 53.743 52.037 -0.029 0.000 0.620 172 A CB -0.999 18.086 19.000 0.143 0.000 0.822 172 A HN 0.585 nan 8.150 nan 0.000 0.443 173 Y N 0.835 120.857 120.300 -0.462 0.000 2.181 173 Y HA -0.192 4.358 4.550 0.000 0.000 0.288 173 Y C 2.158 177.810 175.900 -0.413 0.000 1.146 173 Y CA 2.161 59.758 58.100 -0.838 0.000 1.164 173 Y CB -0.610 37.578 38.460 -0.454 0.000 0.982 173 Y HN 0.466 nan 8.280 nan 0.000 0.515 174 Q N -0.386 119.173 119.800 -0.403 0.000 2.482 174 Q HA 0.163 4.503 4.340 0.000 0.000 0.209 174 Q C 1.317 177.164 176.000 -0.254 0.000 0.961 174 Q CA 0.649 56.217 55.803 -0.391 0.000 0.945 174 Q CB 0.026 28.623 28.738 -0.235 0.000 1.012 174 Q HN 0.701 nan 8.270 nan 0.000 0.515 175 G N 0.785 109.464 108.800 -0.201 0.000 2.131 175 G HA2 -0.222 3.738 3.960 0.000 0.000 0.223 175 G HA3 -0.222 3.738 3.960 0.000 0.000 0.223 175 G C 0.295 175.154 174.900 -0.069 0.000 0.990 175 G CA 0.329 45.363 45.100 -0.111 0.000 0.671 175 G HN 0.328 nan 8.290 nan 0.000 0.521 176 T N 0.646 115.150 114.554 -0.084 0.000 3.350 176 T HA 0.541 4.891 4.350 0.000 0.000 0.246 176 T C -2.180 172.473 174.700 -0.079 0.000 1.284 176 T CA -1.130 60.931 62.100 -0.065 0.000 1.329 176 T CB 2.003 70.832 68.868 -0.064 0.000 1.033 176 T HN 0.343 nan 8.240 nan 0.000 0.632 177 P HA 0.233 nan 4.420 nan 0.000 0.271 177 P C 0.162 177.429 177.300 -0.053 0.000 1.218 177 P CA -0.559 62.455 63.100 -0.144 0.000 0.780 177 P CB 1.169 32.561 31.700 -0.513 0.000 0.901 178 L N 4.304 125.559 121.223 0.054 0.000 2.490 178 L HA 0.118 4.458 4.340 0.000 0.000 0.274 178 L C -1.745 175.324 176.870 0.331 0.000 1.201 178 L CA -1.628 53.307 54.840 0.157 0.000 0.869 178 L CB -0.514 41.605 42.059 0.101 0.000 1.123 178 L HN 0.232 nan 8.230 nan 0.000 0.484 179 P HA 0.009 nan 4.420 nan 0.000 0.265 179 P C -0.990 176.474 177.300 0.274 0.000 1.187 179 P CA 0.108 63.335 63.100 0.211 0.000 0.766 179 P CB 0.618 32.412 31.700 0.156 0.000 0.820 180 A N 2.817 125.660 122.820 0.039 0.000 2.350 180 A HA 0.436 4.756 4.320 0.000 0.000 0.324 180 A C 0.736 178.266 177.584 -0.090 0.000 1.118 180 A CA -0.512 51.300 52.037 -0.375 0.000 0.783 180 A CB 0.677 19.056 19.000 -1.036 0.000 1.236 180 A HN 0.595 nan 8.150 nan 0.000 0.457 181 N N 1.573 120.268 118.700 -0.008 0.000 2.254 181 N HA 0.069 4.810 4.740 0.000 0.000 0.190 181 N C 0.602 176.161 175.510 0.081 0.000 1.107 181 N CA 0.649 53.745 53.050 0.077 0.000 0.869 181 N CB -0.130 38.437 38.487 0.133 0.000 0.983 181 N HN 0.578 nan 8.380 nan 0.000 0.487 182 I N -0.627 119.978 120.570 0.059 0.000 2.899 182 I HA 0.234 4.405 4.170 0.000 0.000 0.257 182 I C 0.157 176.328 176.117 0.089 0.000 1.115 182 I CA 0.385 61.746 61.300 0.102 0.000 1.451 182 I CB 0.293 38.383 38.000 0.149 0.000 1.251 182 I HN -0.093 nan 8.210 nan 0.000 0.456 183 L N 0.998 122.246 121.223 0.042 0.000 2.431 183 L HA 0.501 4.841 4.340 0.000 0.000 0.266 183 L C -1.449 175.407 176.870 -0.023 0.000 0.978 183 L CA -0.554 54.319 54.840 0.056 0.000 0.822 183 L CB 2.444 44.580 42.059 0.128 0.000 1.310 183 L HN 0.005 nan 8.230 nan 0.000 0.409 184 D N 1.263 121.670 120.400 0.013 0.000 2.936 184 D HA 0.058 4.698 4.640 0.000 0.000 0.238 184 D C 0.057 176.345 176.300 -0.021 0.000 1.248 184 D CA -0.477 53.520 54.000 -0.005 0.000 0.903 184 D CB 1.900 42.767 40.800 0.112 0.000 1.544 184 D HN 0.641 nan 8.370 nan 0.000 0.543 185 W N 2.827 123.803 121.300 -0.540 0.000 2.364 185 W HA -0.166 4.494 4.660 0.001 0.000 0.281 185 W C 0.875 177.319 176.519 -0.124 0.000 1.219 185 W CA 0.762 57.882 57.345 -0.375 0.000 1.220 185 W CB 0.534 29.662 29.460 -0.553 0.000 1.127 185 W HN 0.514 nan 8.180 nan 0.000 0.556 186 Q N -0.198 119.656 119.800 0.090 0.000 2.451 186 Q HA 0.094 4.434 4.340 0.000 0.000 0.206 186 Q C 0.472 176.479 176.000 0.011 0.000 0.947 186 Q CA 0.929 56.764 55.803 0.055 0.000 0.937 186 Q CB 0.249 29.072 28.738 0.141 0.000 1.025 186 Q HN 0.132 nan 8.270 nan 0.000 0.511 187 A N 0.162 122.995 122.820 0.021 0.000 3.422 187 A HA 0.375 4.696 4.320 0.000 0.000 0.271 187 A C -1.366 176.280 177.584 0.104 0.000 1.104 187 A CA -0.573 51.497 52.037 0.055 0.000 0.899 187 A CB -0.024 19.014 19.000 0.065 0.000 1.309 187 A HN 0.159 nan 8.150 nan 0.000 0.580 188 L N 1.008 122.265 121.223 0.057 0.000 2.275 188 L HA 0.557 4.897 4.340 0.000 0.000 0.288 188 L C -0.223 176.735 176.870 0.148 0.000 1.046 188 L CA -0.241 54.658 54.840 0.097 0.000 0.805 188 L CB 1.172 43.226 42.059 -0.008 0.000 1.193 188 L HN 0.463 nan 8.230 nan 0.000 0.426 189 N N 4.224 122.940 118.700 0.027 0.000 2.462 189 N HA 0.329 5.069 4.740 0.000 0.000 0.242 189 N C -1.510 173.964 175.510 -0.059 0.000 1.010 189 N CA -0.157 52.748 53.050 -0.242 0.000 0.939 189 N CB 0.240 38.362 38.487 -0.607 0.000 1.127 189 N HN 0.489 nan 8.380 nan 0.000 0.509 190 Y N -0.146 120.092 120.300 -0.103 0.000 2.609 190 Y HA 0.688 5.238 4.550 0.000 0.000 0.342 190 Y C -1.012 174.837 175.900 -0.085 0.000 1.058 190 Y CA -1.146 56.916 58.100 -0.064 0.000 1.055 190 Y CB 1.276 39.756 38.460 0.033 0.000 1.292 190 Y HN 0.227 nan 8.280 nan 0.000 0.476 191 E N 2.434 122.670 120.200 0.059 0.000 2.244 191 E HA 0.433 4.783 4.350 0.000 0.000 0.260 191 E C -1.300 175.291 176.600 -0.015 0.000 0.884 191 E CA -0.625 55.756 56.400 -0.031 0.000 0.777 191 E CB 2.561 32.215 29.700 -0.078 0.000 1.197 191 E HN 0.591 nan 8.360 nan 0.000 0.416 192 I N 3.395 123.976 120.570 0.019 0.000 2.441 192 I HA 0.207 4.377 4.170 0.000 0.000 0.287 192 I C 0.107 176.130 176.117 -0.157 0.000 1.049 192 I CA -0.266 60.978 61.300 -0.093 0.000 1.381 192 I CB 0.361 38.356 38.000 -0.009 0.000 1.409 192 I HN 0.235 nan 8.210 nan 0.000 0.523 193 R N 4.718 125.044 120.500 -0.291 0.000 2.513 193 R HA 0.596 4.936 4.340 0.000 0.000 0.301 193 R C 0.183 176.406 176.300 -0.130 0.000 0.968 193 R CA -0.286 55.651 56.100 -0.270 0.000 0.872 193 R CB 1.486 31.453 30.300 -0.555 0.000 1.177 193 R HN 0.916 nan 8.270 nan 0.000 0.444 194 G N 2.134 110.929 108.800 -0.008 0.000 2.525 194 G HA2 -0.361 3.599 3.960 0.000 0.000 0.248 194 G HA3 -0.361 3.599 3.960 0.000 0.000 0.248 194 G C -1.076 173.900 174.900 0.128 0.000 1.238 194 G CA -0.091 45.054 45.100 0.076 0.000 0.926 194 G HN 0.533 nan 8.290 nan 0.000 0.574 195 Y N 1.511 121.812 120.300 0.002 0.000 2.691 195 Y HA 0.561 5.111 4.550 0.000 0.000 0.338 195 Y C 0.282 176.158 175.900 -0.040 0.000 1.148 195 Y CA -1.000 57.095 58.100 -0.009 0.000 1.430 195 Y CB -0.037 38.430 38.460 0.012 0.000 1.303 195 Y HN 0.560 nan 8.280 nan 0.000 0.499 196 V N 6.994 126.847 119.914 -0.102 0.000 2.638 196 V HA 0.450 4.570 4.120 0.000 0.000 0.306 196 V C -0.526 175.442 176.094 -0.211 0.000 1.052 196 V CA -0.953 61.142 62.300 -0.340 0.000 0.885 196 V CB 2.101 33.643 31.823 -0.469 0.000 0.999 196 V HN 0.313 nan 8.190 nan 0.000 0.424 197 I N 4.983 125.405 120.570 -0.246 0.000 2.465 197 I HA 0.504 4.675 4.170 0.000 0.000 0.291 197 I C -0.153 175.937 176.117 -0.045 0.000 1.014 197 I CA -0.617 60.622 61.300 -0.101 0.000 1.093 197 I CB 2.092 40.026 38.000 -0.110 0.000 1.267 197 I HN 0.481 nan 8.210 nan 0.000 0.431 198 I N 6.261 126.828 120.570 -0.005 0.000 2.371 198 I HA 0.263 4.433 4.170 0.000 0.000 0.290 198 I C 0.335 176.435 176.117 -0.029 0.000 1.028 198 I CA -0.228 61.047 61.300 -0.042 0.000 1.345 198 I CB 0.534 38.484 38.000 -0.084 0.000 1.407 198 I HN 0.350 nan 8.210 nan 0.000 0.501 199 K N 6.466 126.854 120.400 -0.020 0.000 2.480 199 K HA 0.545 4.865 4.320 0.000 0.000 0.258 199 K C -2.672 173.929 176.600 0.002 0.000 0.990 199 K CA -2.059 54.232 56.287 0.006 0.000 0.857 199 K CB 1.957 34.480 32.500 0.039 0.000 1.384 199 K HN 0.074 nan 8.250 nan 0.000 0.446 200 P HA 0.039 nan 4.420 nan 0.000 0.269 200 P C -0.461 176.821 177.300 -0.031 0.000 1.209 200 P CA -0.498 62.593 63.100 -0.015 0.000 0.776 200 P CB 0.355 32.050 31.700 -0.009 0.000 0.876 201 L N 4.999 126.159 121.223 -0.105 0.000 2.369 201 L HA 0.130 4.470 4.340 0.000 0.000 0.279 201 L C 0.707 177.418 176.870 -0.265 0.000 1.108 201 L CA 0.326 54.990 54.840 -0.293 0.000 0.852 201 L CB 0.129 41.949 42.059 -0.399 0.000 1.169 201 L HN 0.260 nan 8.230 nan 0.000 0.452 202 V N 3.397 123.187 119.914 -0.207 0.000 3.528 202 V HA 0.147 4.267 4.120 0.000 0.000 0.294 202 V C 0.910 177.031 176.094 0.045 0.000 1.404 202 V CA 0.303 62.585 62.300 -0.030 0.000 1.065 202 V CB -0.313 31.568 31.823 0.096 0.000 0.904 202 V HN 0.930 nan 8.190 nan 0.000 0.435 203 W N -0.653 120.671 121.300 0.040 0.000 3.058 203 W HA 0.727 5.387 4.660 0.000 0.000 0.306 203 W C -0.002 176.483 176.519 -0.056 0.000 1.188 203 W CA 0.000 57.332 57.345 -0.022 0.000 1.651 203 W CB 0.156 29.565 29.460 -0.085 0.000 1.051 203 W HN 0.145 nan 8.180 nan 0.000 0.592 204 V N 0.000 119.804 119.914 -0.183 0.000 2.409 204 V HA 0.000 4.120 4.120 0.000 0.000 0.244 204 V CA 0.000 62.233 62.300 -0.112 0.000 1.235 204 V CB 0.000 31.878 31.823 0.092 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556