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 2uxs_1_C DATA FIRST_RESID 7 DATA SEQUENCE GVQFDVTIEI PKGQRNKYEV DHETGRVRLD RYLYTPMAYP TDYGFIEDTL DATA SEQUENCE GDDGDPLDAL VLLPQPVFPG VLVAARPVGM FRMVDEHGGD DKVLCVPAGD DATA SEQUENCE PRWDHVQDIG DVPAFELDAI KHFFVHYKDL EPGKFVKAAD WVDRAEAEAE DATA SEQUENCE VQRSVERFKA 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 7 G C 0.000 174.892 174.900 -0.013 0.000 0.946 7 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 8 V N 2.528 122.444 119.914 0.002 0.000 2.811 8 V HA 0.590 4.710 4.120 0.000 0.000 0.302 8 V C 0.002 176.046 176.094 -0.083 0.000 1.063 8 V CA 0.905 63.217 62.300 0.019 0.000 1.088 8 V CB 1.142 33.026 31.823 0.102 0.000 0.982 8 V HN 0.947 nan 8.190 nan 0.000 0.485 9 Q N 5.116 124.850 119.800 -0.111 0.000 2.426 9 Q HA 0.718 5.058 4.340 0.000 0.000 0.278 9 Q C -1.501 174.355 176.000 -0.239 0.000 1.007 9 Q CA -0.805 54.763 55.803 -0.392 0.000 0.850 9 Q CB 2.042 30.599 28.738 -0.301 0.000 1.427 9 Q HN 0.563 nan 8.270 nan 0.000 0.391 10 F N -1.664 118.250 119.950 -0.060 0.000 2.789 10 F HA 0.690 5.217 4.527 0.000 0.000 0.319 10 F C -1.248 174.499 175.800 -0.088 0.000 1.168 10 F CA -1.343 56.614 58.000 -0.071 0.000 0.934 10 F CB 0.734 39.688 39.000 -0.078 0.000 1.375 10 F HN 0.374 nan 8.300 nan 0.000 0.480 11 D N 1.266 121.788 120.400 0.204 0.000 2.232 11 D HA 0.530 5.170 4.640 0.000 0.000 0.242 11 D C -0.652 175.688 176.300 0.067 0.000 1.093 11 D CA -0.088 53.958 54.000 0.076 0.000 0.845 11 D CB 2.101 42.898 40.800 -0.005 0.000 1.124 11 D HN 0.421 nan 8.370 nan 0.000 0.467 12 V N 2.236 122.152 119.914 0.004 0.000 2.472 12 V HA 0.346 4.466 4.120 0.000 0.000 0.290 12 V C 0.528 176.445 176.094 -0.296 0.000 1.037 12 V CA -0.492 61.714 62.300 -0.156 0.000 0.908 12 V CB 1.943 33.716 31.823 -0.084 0.000 0.985 12 V HN 0.482 nan 8.190 nan 0.000 0.454 13 T N 6.119 120.309 114.554 -0.606 0.000 2.753 13 T HA 0.439 4.790 4.350 0.000 0.000 0.297 13 T C 0.009 174.420 174.700 -0.481 0.000 0.981 13 T CA -0.261 61.494 62.100 -0.575 0.000 0.956 13 T CB 0.145 68.540 68.868 -0.788 0.000 0.936 13 T HN 0.282 nan 8.240 nan 0.000 0.463 14 I N 3.951 124.381 120.570 -0.232 0.000 2.533 14 I HA 0.112 4.282 4.170 0.000 0.000 0.284 14 I C 1.339 177.421 176.117 -0.059 0.000 1.109 14 I CA 0.382 61.602 61.300 -0.134 0.000 1.412 14 I CB 0.470 38.425 38.000 -0.075 0.000 1.396 14 I HN 0.790 nan 8.210 nan 0.000 0.543 15 E N 5.511 125.718 120.200 0.011 0.000 2.162 15 E HA 0.244 4.594 4.350 0.000 0.000 0.193 15 E C -0.069 176.615 176.600 0.139 0.000 0.953 15 E CA 0.644 57.116 56.400 0.120 0.000 0.849 15 E CB 0.555 30.391 29.700 0.228 0.000 0.810 15 E HN 0.500 nan 8.360 nan 0.000 0.470 16 I N 2.188 122.830 120.570 0.120 0.000 2.468 16 I HA 0.284 4.455 4.170 0.000 0.000 0.285 16 I C -2.643 173.492 176.117 0.029 0.000 1.039 16 I CA -2.724 58.622 61.300 0.078 0.000 1.074 16 I CB 1.990 39.877 38.000 -0.189 0.000 1.228 16 I HN -0.260 nan 8.210 nan 0.000 0.436 17 P HA 0.022 nan 4.420 nan 0.000 0.271 17 P C -0.393 176.922 177.300 0.024 0.000 1.216 17 P CA -0.419 62.681 63.100 0.001 0.000 0.776 17 P CB 0.557 32.235 31.700 -0.038 0.000 0.881 18 K N 2.271 122.678 120.400 0.012 0.000 2.548 18 K HA -0.032 4.288 4.320 0.000 0.000 0.277 18 K C 1.244 177.855 176.600 0.019 0.000 1.001 18 K CA 1.620 57.915 56.287 0.013 0.000 1.102 18 K CB -0.726 31.775 32.500 0.002 0.000 0.848 18 K HN 0.837 nan 8.250 nan 0.000 0.487 19 G N 2.458 111.273 108.800 0.024 0.000 2.241 19 G HA2 -0.217 3.743 3.960 0.000 0.000 0.244 19 G HA3 -0.217 3.743 3.960 0.000 0.000 0.244 19 G C -0.186 174.760 174.900 0.078 0.000 0.998 19 G CA -0.164 44.958 45.100 0.036 0.000 0.621 19 G HN 0.601 nan 8.290 nan 0.000 0.519 20 Q N -0.085 119.784 119.800 0.115 0.000 2.293 20 Q HA 0.481 4.822 4.340 0.000 0.000 0.251 20 Q C 1.152 177.279 176.000 0.211 0.000 0.930 20 Q CA -0.181 55.722 55.803 0.167 0.000 0.893 20 Q CB 1.630 30.488 28.738 0.201 0.000 1.215 20 Q HN 0.520 nan 8.270 nan 0.000 0.425 21 R N 1.625 122.232 120.500 0.177 0.000 2.279 21 R HA 0.082 4.422 4.340 0.000 0.000 0.195 21 R C -0.301 176.049 176.300 0.083 0.000 0.905 21 R CA -0.081 56.083 56.100 0.106 0.000 1.044 21 R CB 0.642 30.941 30.300 -0.002 0.000 1.056 21 R HN 0.523 nan 8.270 nan 0.000 0.535 22 N N 2.358 121.133 118.700 0.124 0.000 2.483 22 N HA -0.069 4.671 4.740 0.000 0.000 0.264 22 N C -0.681 174.677 175.510 -0.254 0.000 1.197 22 N CA 0.538 53.528 53.050 -0.101 0.000 0.927 22 N CB 1.297 39.567 38.487 -0.363 0.000 1.065 22 N HN -0.000 nan 8.380 nan 0.000 0.461 23 K N 3.606 123.889 120.400 -0.195 0.000 2.296 23 K HA 0.193 4.513 4.320 0.000 0.000 0.257 23 K C -1.136 175.386 176.600 -0.131 0.000 1.088 23 K CA -0.370 55.873 56.287 -0.074 0.000 0.980 23 K CB -0.308 32.283 32.500 0.151 0.000 1.430 23 K HN 0.302 nan 8.250 nan 0.000 0.441 24 Y N 1.782 122.123 120.300 0.070 0.000 2.301 24 Y HA 0.222 4.772 4.550 0.000 0.000 0.328 24 Y C 0.587 176.543 175.900 0.093 0.000 1.242 24 Y CA -0.178 57.967 58.100 0.076 0.000 1.323 24 Y CB 0.892 39.390 38.460 0.063 0.000 1.266 24 Y HN 0.587 nan 8.280 nan 0.000 0.527 25 E N -0.535 119.815 120.200 0.250 0.000 2.383 25 E HA 0.624 4.974 4.350 0.000 0.000 0.275 25 E C -2.055 174.591 176.600 0.076 0.000 0.918 25 E CA -1.050 55.448 56.400 0.164 0.000 0.764 25 E CB 1.970 31.742 29.700 0.120 0.000 1.252 25 E HN 0.317 nan 8.360 nan 0.000 0.449 26 V N 2.166 122.078 119.914 -0.004 0.000 2.465 26 V HA 0.096 4.216 4.120 0.000 0.000 0.279 26 V C 0.030 175.856 176.094 -0.446 0.000 1.045 26 V CA -0.364 61.862 62.300 -0.123 0.000 0.938 26 V CB 1.316 33.171 31.823 0.053 0.000 0.986 26 V HN 0.733 nan 8.190 nan 0.000 0.467 27 D N 3.165 123.410 120.400 -0.257 0.000 2.348 27 D HA 0.091 4.731 4.640 0.000 0.000 0.253 27 D C 0.629 176.768 176.300 -0.269 0.000 1.161 27 D CA 0.033 53.884 54.000 -0.248 0.000 0.876 27 D CB 0.837 41.585 40.800 -0.087 0.000 1.160 27 D HN 0.662 nan 8.370 nan 0.000 0.459 28 H N 1.453 120.483 119.070 -0.068 0.000 2.551 28 H HA -0.017 4.539 4.556 0.000 0.000 0.266 28 H C 1.580 176.895 175.328 -0.021 0.000 0.964 28 H CA 0.509 56.506 56.048 -0.086 0.000 1.180 28 H CB 0.819 30.483 29.762 -0.163 0.000 1.408 28 H HN 0.513 nan 8.280 nan 0.000 0.563 29 E N 0.109 120.351 120.200 0.071 0.000 2.079 29 E HA -0.088 4.263 4.350 0.000 0.000 0.191 29 E C 2.008 178.631 176.600 0.039 0.000 0.961 29 E CA 1.518 57.951 56.400 0.056 0.000 0.823 29 E CB -0.588 29.135 29.700 0.038 0.000 0.789 29 E HN 0.395 nan 8.360 nan 0.000 0.459 30 T N -2.021 112.544 114.554 0.020 0.000 2.995 30 T HA 0.166 4.516 4.350 0.000 0.000 0.269 30 T C 1.702 176.413 174.700 0.019 0.000 1.091 30 T CA 1.462 63.572 62.100 0.016 0.000 1.128 30 T CB -0.229 68.644 68.868 0.008 0.000 0.891 30 T HN 0.488 nan 8.240 nan 0.000 0.492 31 G N 1.393 110.204 108.800 0.018 0.000 2.205 31 G HA2 -0.293 3.667 3.960 0.000 0.000 0.261 31 G HA3 -0.293 3.667 3.960 0.000 0.000 0.261 31 G C 0.314 175.224 174.900 0.017 0.000 0.980 31 G CA 0.207 45.325 45.100 0.030 0.000 0.632 31 G HN 0.722 nan 8.290 nan 0.000 0.533 32 R N -0.097 120.405 120.500 0.004 0.000 2.641 32 R HA 0.507 4.847 4.340 0.000 0.000 0.269 32 R C 0.541 176.845 176.300 0.008 0.000 1.074 32 R CA 0.282 56.386 56.100 0.007 0.000 1.133 32 R CB 1.466 31.771 30.300 0.008 0.000 1.029 32 R HN 0.479 nan 8.270 nan 0.000 0.488 33 V N 2.231 122.158 119.914 0.021 0.000 2.539 33 V HA 0.517 4.638 4.120 0.000 0.000 0.292 33 V C -0.554 175.590 176.094 0.084 0.000 1.045 33 V CA -0.511 61.816 62.300 0.045 0.000 0.945 33 V CB 1.494 33.333 31.823 0.025 0.000 0.993 33 V HN 0.748 nan 8.190 nan 0.000 0.464 34 R N 5.067 125.646 120.500 0.133 0.000 2.628 34 R HA 0.494 4.834 4.340 0.000 0.000 0.288 34 R C -1.423 175.000 176.300 0.205 0.000 0.980 34 R CA -0.845 55.337 56.100 0.135 0.000 0.891 34 R CB 1.817 32.162 30.300 0.075 0.000 1.188 34 R HN 0.859 nan 8.270 nan 0.000 0.450 35 L N 5.237 126.560 121.223 0.167 0.000 2.334 35 L HA 0.152 4.492 4.340 0.000 0.000 0.286 35 L C 0.138 177.035 176.870 0.044 0.000 1.108 35 L CA 0.340 55.225 54.840 0.074 0.000 0.875 35 L CB 0.741 42.828 42.059 0.048 0.000 1.246 35 L HN 0.909 nan 8.230 nan 0.000 0.439 36 D N 4.756 125.184 120.400 0.046 0.000 2.077 36 D HA -0.099 4.541 4.640 0.000 0.000 0.193 36 D C 0.781 177.122 176.300 0.069 0.000 0.989 36 D CA 1.423 55.464 54.000 0.069 0.000 0.831 36 D CB 0.435 41.294 40.800 0.098 0.000 0.979 36 D HN 0.687 nan 8.370 nan 0.000 0.449 37 R N -2.279 118.257 120.500 0.058 0.000 2.712 37 R HA 0.178 4.518 4.340 0.000 0.000 0.272 37 R C -1.738 174.596 176.300 0.057 0.000 1.032 37 R CA -0.906 55.236 56.100 0.070 0.000 0.874 37 R CB -0.007 30.375 30.300 0.137 0.000 1.256 37 R HN 0.054 nan 8.270 nan 0.000 0.468 38 Y N 2.663 122.885 120.300 -0.129 0.000 2.313 38 Y HA 0.376 4.926 4.550 0.000 0.000 0.332 38 Y C -0.128 175.657 175.900 -0.192 0.000 1.071 38 Y CA -0.720 57.289 58.100 -0.152 0.000 1.169 38 Y CB 0.895 39.248 38.460 -0.178 0.000 1.192 38 Y HN 0.517 nan 8.280 nan 0.000 0.487 39 L N 6.853 127.777 121.223 -0.499 0.000 2.485 39 L HA -0.100 4.240 4.340 0.000 0.000 0.275 39 L C 0.390 177.023 176.870 -0.395 0.000 1.207 39 L CA 0.274 54.943 54.840 -0.286 0.000 0.855 39 L CB 0.285 42.265 42.059 -0.131 0.000 1.114 39 L HN 0.790 nan 8.230 nan 0.000 0.485 40 Y N -0.112 120.094 120.300 -0.157 0.000 2.516 40 Y HA -0.056 4.494 4.550 0.000 0.000 0.291 40 Y C 1.655 177.491 175.900 -0.108 0.000 1.131 40 Y CA 0.146 58.181 58.100 -0.107 0.000 1.281 40 Y CB -0.114 38.301 38.460 -0.074 0.000 1.013 40 Y HN 0.625 nan 8.280 nan 0.000 0.554 41 T N -1.440 113.112 114.554 -0.003 0.000 2.929 41 T HA 0.293 4.643 4.350 0.000 0.000 0.284 41 T C -2.537 172.126 174.700 -0.062 0.000 1.014 41 T CA -2.621 59.462 62.100 -0.029 0.000 1.051 41 T CB 1.843 70.684 68.868 -0.045 0.000 1.028 41 T HN -0.142 nan 8.240 nan 0.000 0.485 42 P HA 0.247 nan 4.420 nan 0.000 0.226 42 P C -0.709 176.592 177.300 0.002 0.000 1.783 42 P CA -0.108 62.980 63.100 -0.020 0.000 0.980 42 P CB -0.387 31.315 31.700 0.004 0.000 1.967 43 M N 0.624 120.224 119.600 0.000 0.000 2.716 43 M HA 0.792 5.272 4.480 0.000 0.000 0.307 43 M C -0.432 175.928 176.300 0.101 0.000 1.223 43 M CA -1.009 54.333 55.300 0.071 0.000 0.871 43 M CB 2.847 35.482 32.600 0.058 0.000 1.739 43 M HN -0.025 nan 8.290 nan 0.000 0.475 44 A N 0.525 123.422 122.820 0.128 0.000 2.486 44 A HA 0.691 5.011 4.320 0.000 0.000 0.300 44 A C -1.702 175.747 177.584 -0.225 0.000 1.048 44 A CA -0.627 51.445 52.037 0.059 0.000 0.696 44 A CB 0.788 19.816 19.000 0.047 0.000 1.278 44 A HN 0.718 nan 8.150 nan 0.000 0.405 45 Y N 2.455 122.510 120.300 -0.408 0.000 2.865 45 Y HA 0.024 4.575 4.550 0.000 0.000 0.338 45 Y C -0.968 174.559 175.900 -0.623 0.000 1.269 45 Y CA 0.100 57.670 58.100 -0.883 0.000 1.585 45 Y CB 0.224 38.376 38.460 -0.514 0.000 1.224 45 Y HN 0.567 nan 8.280 nan 0.000 0.554 46 P HA -0.073 nan 4.420 nan 0.000 0.221 46 P C 0.218 177.445 177.300 -0.122 0.000 1.150 46 P CA 1.312 64.218 63.100 -0.323 0.000 0.800 46 P CB 0.366 31.876 31.700 -0.317 0.000 0.787 47 T N -4.044 110.466 114.554 -0.072 0.000 2.812 47 T HA 0.382 4.732 4.350 0.000 0.000 0.294 47 T C -1.207 173.531 174.700 0.063 0.000 1.159 47 T CA -0.879 61.230 62.100 0.016 0.000 1.008 47 T CB 0.786 69.683 68.868 0.048 0.000 1.289 47 T HN -0.323 nan 8.240 nan 0.000 0.514 48 D N 0.800 121.228 120.400 0.048 0.000 2.458 48 D HA 0.385 5.025 4.640 0.000 0.000 0.243 48 D C -1.162 175.213 176.300 0.124 0.000 1.146 48 D CA 0.664 54.696 54.000 0.054 0.000 0.877 48 D CB 0.139 40.936 40.800 -0.005 0.000 1.176 48 D HN 0.536 nan 8.370 nan 0.000 0.461 49 Y N 1.325 121.607 120.300 -0.031 0.000 2.462 49 Y HA 0.641 5.191 4.550 0.000 0.000 0.346 49 Y C 0.214 176.110 175.900 -0.007 0.000 0.976 49 Y CA -0.345 57.760 58.100 0.007 0.000 1.044 49 Y CB 1.697 40.162 38.460 0.008 0.000 1.230 49 Y HN 0.459 nan 8.280 nan 0.000 0.455 50 G N 3.423 111.861 108.800 -0.603 0.000 2.562 50 G HA2 0.434 4.394 3.960 0.000 0.000 0.190 50 G HA3 0.434 4.394 3.960 0.000 0.000 0.190 50 G C -1.809 172.893 174.900 -0.329 0.000 1.196 50 G CA -0.233 44.628 45.100 -0.399 0.000 0.986 50 G HN 0.912 nan 8.290 nan 0.000 0.512 51 F N -1.110 118.705 119.950 -0.225 0.000 2.645 51 F HA 0.796 5.323 4.527 0.000 0.000 0.310 51 F C -0.937 174.758 175.800 -0.175 0.000 1.102 51 F CA -1.596 56.286 58.000 -0.197 0.000 0.952 51 F CB 1.150 40.080 39.000 -0.117 0.000 1.326 51 F HN 0.397 nan 8.300 nan 0.000 0.456 52 I N 2.092 122.617 120.570 -0.075 0.000 2.337 52 I HA 0.193 4.363 4.170 0.000 0.000 0.291 52 I C 0.090 176.162 176.117 -0.076 0.000 1.046 52 I CA -0.333 60.830 61.300 -0.228 0.000 1.324 52 I CB 0.924 38.614 38.000 -0.517 0.000 1.409 52 I HN 0.617 nan 8.210 nan 0.000 0.494 53 E N 5.777 125.908 120.200 -0.114 0.000 2.465 53 E HA -0.076 4.274 4.350 0.000 0.000 0.260 53 E C -0.373 176.082 176.600 -0.243 0.000 0.980 53 E CA 0.619 56.981 56.400 -0.064 0.000 0.927 53 E CB 0.178 29.832 29.700 -0.076 0.000 0.934 53 E HN 0.494 nan 8.360 nan 0.000 0.459 54 D N 1.990 122.092 120.400 -0.497 0.000 2.835 54 D HA -0.148 4.492 4.640 0.000 0.000 0.230 54 D C -0.739 174.988 176.300 -0.954 0.000 1.130 54 D CA 1.449 54.721 54.000 -1.213 0.000 0.738 54 D CB -1.734 38.621 40.800 -0.740 0.000 1.090 54 D HN 0.513 nan 8.370 nan 0.000 0.433 55 T N -2.755 111.466 114.554 -0.555 0.000 2.916 55 T HA 0.764 5.114 4.350 0.000 0.000 0.292 55 T C -0.588 174.073 174.700 -0.064 0.000 1.064 55 T CA -1.078 60.888 62.100 -0.223 0.000 1.011 55 T CB 2.763 71.516 68.868 -0.193 0.000 1.152 55 T HN 0.058 nan 8.240 nan 0.000 0.510 56 L N 1.265 122.505 121.223 0.029 0.000 2.482 56 L HA 0.711 5.052 4.340 0.000 0.000 0.269 56 L C 0.343 177.203 176.870 -0.016 0.000 0.967 56 L CA -0.005 54.855 54.840 0.033 0.000 0.851 56 L CB 1.499 43.632 42.059 0.123 0.000 1.242 56 L HN 1.129 nan 8.230 nan 0.000 0.404 57 G N 2.131 110.900 108.800 -0.052 0.000 2.494 57 G HA2 0.165 4.125 3.960 0.000 0.000 0.270 57 G HA3 0.165 4.125 3.960 0.000 0.000 0.270 57 G C 0.283 175.159 174.900 -0.040 0.000 1.423 57 G CA 0.094 45.164 45.100 -0.050 0.000 1.055 57 G HN 0.711 nan 8.290 nan 0.000 0.536 58 D N 0.105 120.483 120.400 -0.038 0.000 2.312 58 D HA -0.079 4.561 4.640 0.000 0.000 0.211 58 D C 0.445 176.725 176.300 -0.034 0.000 0.964 58 D CA 0.999 54.980 54.000 -0.032 0.000 0.877 58 D CB 0.191 40.974 40.800 -0.029 0.000 0.924 58 D HN 0.535 nan 8.370 nan 0.000 0.515 59 D N -0.727 119.647 120.400 -0.043 0.000 2.696 59 D HA 0.194 4.834 4.640 0.000 0.000 0.269 59 D C 1.274 177.539 176.300 -0.059 0.000 1.319 59 D CA -0.397 53.573 54.000 -0.050 0.000 0.826 59 D CB 0.240 41.006 40.800 -0.056 0.000 1.086 59 D HN 0.093 nan 8.370 nan 0.000 0.481 60 G N 0.893 109.660 108.800 -0.055 0.000 2.187 60 G HA2 -0.259 3.701 3.960 0.000 0.000 0.261 60 G HA3 -0.259 3.701 3.960 0.000 0.000 0.261 60 G C -0.432 174.408 174.900 -0.100 0.000 1.000 60 G CA 0.392 45.456 45.100 -0.061 0.000 0.718 60 G HN 0.420 nan 8.290 nan 0.000 0.519 61 D N 0.484 120.811 120.400 -0.122 0.000 2.256 61 D HA 0.497 5.137 4.640 0.000 0.000 0.246 61 D C -1.946 174.214 176.300 -0.233 0.000 1.042 61 D CA -1.525 52.349 54.000 -0.211 0.000 0.841 61 D CB 2.052 42.772 40.800 -0.134 0.000 1.223 61 D HN 0.047 nan 8.370 nan 0.000 0.470 62 P HA -0.008 nan 4.420 nan 0.000 0.268 62 P C -0.021 177.193 177.300 -0.142 0.000 1.208 62 P CA -0.637 62.301 63.100 -0.270 0.000 0.777 62 P CB 0.737 32.203 31.700 -0.390 0.000 0.875 63 L N 3.178 124.337 121.223 -0.106 0.000 2.453 63 L HA 0.102 4.442 4.340 0.000 0.000 0.272 63 L C 0.376 177.204 176.870 -0.070 0.000 1.182 63 L CA 0.592 55.374 54.840 -0.097 0.000 0.858 63 L CB -0.826 41.147 42.059 -0.144 0.000 1.120 63 L HN 0.277 nan 8.230 nan 0.000 0.474 64 D N 3.290 123.653 120.400 -0.061 0.000 2.339 64 D HA 0.577 5.217 4.640 0.000 0.000 0.245 64 D C -0.555 175.674 176.300 -0.118 0.000 1.115 64 D CA 0.271 54.219 54.000 -0.086 0.000 0.917 64 D CB 1.389 42.172 40.800 -0.029 0.000 1.192 64 D HN 0.731 nan 8.370 nan 0.000 0.428 65 A N 1.619 124.325 122.820 -0.191 0.000 2.488 65 A HA 0.579 4.899 4.320 0.000 0.000 0.298 65 A C -1.141 176.407 177.584 -0.061 0.000 1.044 65 A CA -0.679 51.295 52.037 -0.105 0.000 0.693 65 A CB 0.858 19.790 19.000 -0.113 0.000 1.272 65 A HN 0.440 nan 8.150 nan 0.000 0.402 66 L N 2.262 123.527 121.223 0.068 0.000 2.282 66 L HA 0.633 4.973 4.340 0.000 0.000 0.288 66 L C -0.648 176.247 176.870 0.041 0.000 1.033 66 L CA -0.912 54.001 54.840 0.122 0.000 0.807 66 L CB 1.652 43.836 42.059 0.209 0.000 1.209 66 L HN 0.419 nan 8.230 nan 0.000 0.423 67 V N 4.241 124.153 119.914 -0.005 0.000 2.417 67 V HA 0.345 4.465 4.120 0.000 0.000 0.291 67 V C -0.129 175.886 176.094 -0.132 0.000 1.024 67 V CA -0.666 61.578 62.300 -0.094 0.000 0.861 67 V CB 1.942 33.700 31.823 -0.109 0.000 0.985 67 V HN 0.374 nan 8.190 nan 0.000 0.436 68 L N 6.436 127.497 121.223 -0.269 0.000 2.281 68 L HA 0.542 4.882 4.340 0.000 0.000 0.285 68 L C -0.211 176.426 176.870 -0.388 0.000 1.074 68 L CA 0.471 55.127 54.840 -0.306 0.000 0.817 68 L CB 0.490 42.290 42.059 -0.433 0.000 1.168 68 L HN 0.467 nan 8.230 nan 0.000 0.434 69 L N 5.198 126.390 121.223 -0.052 0.000 2.371 69 L HA 0.543 4.883 4.340 0.000 0.000 0.262 69 L C -1.245 175.775 176.870 0.250 0.000 1.006 69 L CA -1.331 53.566 54.840 0.095 0.000 0.818 69 L CB 1.939 44.006 42.059 0.013 0.000 1.354 69 L HN 0.368 nan 8.230 nan 0.000 0.415 70 P HA -0.079 nan 4.420 nan 0.000 0.217 70 P C -0.102 177.256 177.300 0.096 0.000 1.151 70 P CA 0.971 64.184 63.100 0.189 0.000 0.828 70 P CB 0.462 32.252 31.700 0.151 0.000 0.788 71 Q N 0.007 119.846 119.800 0.066 0.000 2.285 71 Q HA 0.400 4.740 4.340 0.000 0.000 0.269 71 Q C -2.706 173.277 176.000 -0.027 0.000 1.030 71 Q CA -2.477 53.332 55.803 0.011 0.000 0.788 71 Q CB 2.151 30.890 28.738 0.002 0.000 1.266 71 Q HN -0.075 nan 8.270 nan 0.000 0.438 72 P HA 0.012 nan 4.420 nan 0.000 0.268 72 P C -0.406 176.779 177.300 -0.191 0.000 1.208 72 P CA -0.124 62.914 63.100 -0.104 0.000 0.777 72 P CB 0.509 32.142 31.700 -0.111 0.000 0.875 73 V N -0.829 118.979 119.914 -0.177 0.000 3.553 73 V HA 0.561 4.681 4.120 0.000 0.000 0.287 73 V C 0.063 175.957 176.094 -0.334 0.000 1.111 73 V CA -0.731 61.437 62.300 -0.219 0.000 0.950 73 V CB 0.002 31.785 31.823 -0.068 0.000 1.243 73 V HN 0.243 nan 8.190 nan 0.000 0.443 74 F N -0.151 119.773 119.950 -0.043 0.000 2.458 74 F HA 0.664 5.191 4.527 0.000 0.000 0.330 74 F C -2.209 173.533 175.800 -0.096 0.000 1.082 74 F CA -2.429 55.528 58.000 -0.072 0.000 0.995 74 F CB 1.229 40.187 39.000 -0.070 0.000 1.170 74 F HN 0.284 nan 8.300 nan 0.000 0.478 75 P HA 0.145 nan 4.420 nan 0.000 0.264 75 P C 0.617 177.911 177.300 -0.010 0.000 1.183 75 P CA 1.040 64.112 63.100 -0.047 0.000 0.763 75 P CB 0.527 32.087 31.700 -0.233 0.000 0.807 76 G N 0.900 109.696 108.800 -0.006 0.000 2.232 76 G HA2 -0.210 3.750 3.960 0.000 0.000 0.226 76 G HA3 -0.210 3.750 3.960 0.000 0.000 0.226 76 G C 0.034 174.927 174.900 -0.012 0.000 0.996 76 G CA -0.167 44.932 45.100 -0.002 0.000 0.626 76 G HN 0.537 nan 8.290 nan 0.000 0.509 77 V N 2.457 122.370 119.914 -0.001 0.000 2.572 77 V HA 0.432 4.552 4.120 0.000 0.000 0.291 77 V C 1.179 177.244 176.094 -0.048 0.000 1.039 77 V CA -0.132 62.167 62.300 -0.000 0.000 1.055 77 V CB 1.428 33.276 31.823 0.042 0.000 0.969 77 V HN 0.350 nan 8.190 nan 0.000 0.482 78 L N 5.552 126.748 121.223 -0.045 0.000 2.349 78 L HA 0.525 4.865 4.340 0.000 0.000 0.275 78 L C -0.151 176.684 176.870 -0.059 0.000 1.115 78 L CA -0.036 54.763 54.840 -0.068 0.000 0.820 78 L CB 1.574 43.604 42.059 -0.049 0.000 1.135 78 L HN 0.573 nan 8.230 nan 0.000 0.445 79 V N 3.412 123.280 119.914 -0.077 0.000 2.577 79 V HA 0.736 4.856 4.120 0.000 0.000 0.303 79 V C -0.075 175.972 176.094 -0.078 0.000 1.042 79 V CA -0.535 61.722 62.300 -0.072 0.000 0.872 79 V CB 1.756 33.531 31.823 -0.080 0.000 0.998 79 V HN 0.803 nan 8.190 nan 0.000 0.423 80 A N 5.617 128.388 122.820 -0.082 0.000 2.404 80 A HA 0.881 5.201 4.320 0.000 0.000 0.273 80 A C 0.422 177.898 177.584 -0.180 0.000 1.144 80 A CA 0.431 52.402 52.037 -0.110 0.000 0.806 80 A CB 0.126 19.073 19.000 -0.088 0.000 1.080 80 A HN 2.240 nan 8.150 nan 0.000 0.509 81 A N 3.234 125.877 122.820 -0.295 0.000 2.527 81 A HA 0.915 5.235 4.320 0.000 0.000 0.293 81 A C -0.250 176.893 177.584 -0.735 0.000 1.117 81 A CA -0.876 50.923 52.037 -0.397 0.000 0.723 81 A CB 1.294 20.150 19.000 -0.241 0.000 1.313 81 A HN 1.262 nan 8.150 nan 0.000 0.411 82 R N 0.080 120.249 120.500 -0.551 0.000 2.725 82 R HA 0.780 5.120 4.340 0.000 0.000 0.277 82 R C -3.244 172.899 176.300 -0.260 0.000 0.987 82 R CA -1.825 53.958 56.100 -0.528 0.000 0.901 82 R CB 2.073 32.190 30.300 -0.304 0.000 1.207 82 R HN 0.401 nan 8.270 nan 0.000 0.463 83 P HA 0.088 nan 4.420 nan 0.000 0.288 83 P C 0.304 177.622 177.300 0.031 0.000 1.267 83 P CA -0.688 62.466 63.100 0.090 0.000 0.815 83 P CB 1.726 33.564 31.700 0.231 0.000 0.989 84 V N -0.632 119.304 119.914 0.038 0.000 3.502 84 V HA 0.678 4.798 4.120 0.000 0.000 0.288 84 V C 0.482 176.608 176.094 0.052 0.000 1.461 84 V CA 0.625 62.935 62.300 0.018 0.000 1.029 84 V CB -0.015 31.792 31.823 -0.027 0.000 0.843 84 V HN 0.748 nan 8.190 nan 0.000 0.438 85 G N -0.068 108.797 108.800 0.108 0.000 2.320 85 G HA2 0.525 4.485 3.960 0.000 0.000 0.296 85 G HA3 0.525 4.485 3.960 0.000 0.000 0.296 85 G C -1.744 173.304 174.900 0.247 0.000 1.306 85 G CA -0.173 45.030 45.100 0.173 0.000 0.836 85 G HN 0.487 nan 8.290 nan 0.000 0.517 86 M N 0.020 119.818 119.600 0.331 0.000 2.365 86 M HA 0.674 5.154 4.480 0.000 0.000 0.287 86 M C -2.096 174.344 176.300 0.233 0.000 1.154 86 M CA -0.850 54.602 55.300 0.254 0.000 0.941 86 M CB 2.171 34.839 32.600 0.113 0.000 1.704 86 M HN 0.587 nan 8.290 nan 0.000 0.479 87 F N 4.634 124.475 119.950 -0.183 0.000 2.371 87 F HA 0.540 5.067 4.527 0.000 0.000 0.363 87 F C -0.476 175.097 175.800 -0.378 0.000 1.122 87 F CA -0.241 57.370 58.000 -0.649 0.000 1.129 87 F CB 0.624 39.074 39.000 -0.916 0.000 1.173 87 F HN 0.550 nan 8.300 nan 0.000 0.489 88 R N 7.323 127.384 120.500 -0.732 0.000 2.254 88 R HA 0.518 4.858 4.340 0.000 0.000 0.318 88 R C -0.634 175.189 176.300 -0.795 0.000 1.031 88 R CA -0.471 55.292 56.100 -0.562 0.000 0.905 88 R CB 1.242 31.349 30.300 -0.323 0.000 1.050 88 R HN 0.824 nan 8.270 nan 0.000 0.456 89 M N 2.823 122.095 119.600 -0.547 0.000 2.378 89 M HA 0.363 4.843 4.480 0.000 0.000 0.289 89 M C -1.836 174.341 176.300 -0.206 0.000 1.136 89 M CA -0.821 54.209 55.300 -0.451 0.000 0.917 89 M CB 2.179 34.504 32.600 -0.458 0.000 1.669 89 M HN 0.305 nan 8.290 nan 0.000 0.461 90 V N 4.690 124.523 119.914 -0.134 0.000 2.376 90 V HA 0.388 4.508 4.120 0.000 0.000 0.287 90 V C -0.560 175.518 176.094 -0.026 0.000 1.015 90 V CA -0.513 61.749 62.300 -0.063 0.000 0.834 90 V CB 1.105 32.905 31.823 -0.039 0.000 1.001 90 V HN 0.986 nan 8.190 nan 0.000 0.428 91 D N 3.718 124.083 120.400 -0.059 0.000 2.577 91 D HA 0.210 4.850 4.640 0.000 0.000 0.248 91 D C 1.199 177.276 176.300 -0.373 0.000 1.181 91 D CA -0.278 53.626 54.000 -0.161 0.000 1.083 91 D CB 0.387 41.109 40.800 -0.130 0.000 1.198 91 D HN 0.347 nan 8.370 nan 0.000 0.626 92 E N -0.415 119.358 120.200 -0.711 0.000 2.358 92 E HA -0.174 4.176 4.350 0.000 0.000 0.195 92 E C 0.610 176.889 176.600 -0.534 0.000 1.010 92 E CA 1.011 56.861 56.400 -0.917 0.000 0.856 92 E CB -0.705 28.320 29.700 -1.126 0.000 0.795 92 E HN 0.644 nan 8.360 nan 0.000 0.504 93 H N 0.511 119.460 119.070 -0.202 0.000 2.519 93 H HA 0.384 4.940 4.556 0.000 0.000 0.289 93 H C 0.914 176.196 175.328 -0.078 0.000 1.040 93 H CA 0.007 55.990 56.048 -0.108 0.000 1.165 93 H CB 0.628 30.346 29.762 -0.073 0.000 1.462 93 H HN 0.419 nan 8.280 nan 0.000 0.555 94 G N 0.159 108.951 108.800 -0.012 0.000 2.584 94 G HA2 -0.227 3.733 3.960 0.000 0.000 0.229 94 G HA3 -0.227 3.733 3.960 0.000 0.000 0.229 94 G C 0.521 175.414 174.900 -0.012 0.000 1.320 94 G CA -0.727 44.370 45.100 -0.005 0.000 0.891 94 G HN 0.595 nan 8.290 nan 0.000 0.573 95 G N -0.120 108.668 108.800 -0.020 0.000 2.368 95 G HA2 0.448 4.408 3.960 0.000 0.000 0.233 95 G HA3 0.448 4.408 3.960 0.000 0.000 0.233 95 G C -0.096 174.781 174.900 -0.037 0.000 1.267 95 G CA 1.318 46.393 45.100 -0.042 0.000 0.873 95 G HN 1.197 nan 8.290 nan 0.000 0.539 96 D N 1.180 121.541 120.400 -0.064 0.000 2.871 96 D HA 0.211 4.851 4.640 0.000 0.000 0.209 96 D C -1.627 174.615 176.300 -0.096 0.000 1.292 96 D CA -0.551 53.418 54.000 -0.050 0.000 0.869 96 D CB 1.816 42.614 40.800 -0.003 0.000 1.663 96 D HN 0.215 nan 8.370 nan 0.000 0.557 97 D N 2.069 122.421 120.400 -0.079 0.000 2.340 97 D HA 0.485 5.126 4.640 0.000 0.000 0.240 97 D C -0.459 175.812 176.300 -0.048 0.000 1.001 97 D CA -0.332 53.612 54.000 -0.094 0.000 0.888 97 D CB 1.856 42.605 40.800 -0.086 0.000 1.310 97 D HN 0.198 nan 8.370 nan 0.000 0.474 98 K N 0.715 121.104 120.400 -0.017 0.000 2.613 98 K HA 0.388 4.708 4.320 0.000 0.000 0.248 98 K C -0.986 175.657 176.600 0.072 0.000 0.959 98 K CA -0.784 55.517 56.287 0.023 0.000 0.855 98 K CB 2.313 34.831 32.500 0.031 0.000 1.143 98 K HN 0.085 nan 8.250 nan 0.000 0.437 99 V N 3.953 123.890 119.914 0.039 0.000 2.479 99 V HA 0.031 4.152 4.120 0.000 0.000 0.281 99 V C 0.095 176.272 176.094 0.140 0.000 1.031 99 V CA -0.433 61.916 62.300 0.082 0.000 1.038 99 V CB 0.385 32.217 31.823 0.015 0.000 0.981 99 V HN 0.544 nan 8.190 nan 0.000 0.478 100 L N 6.874 128.218 121.223 0.202 0.000 2.290 100 L HA 0.497 4.837 4.340 0.000 0.000 0.284 100 L C -0.185 176.742 176.870 0.094 0.000 1.078 100 L CA 0.641 55.590 54.840 0.181 0.000 0.815 100 L CB 0.546 42.760 42.059 0.259 0.000 1.162 100 L HN 0.816 nan 8.230 nan 0.000 0.435 101 C N 4.142 123.454 119.300 0.020 0.000 2.802 101 C HA 0.826 5.286 4.460 0.000 0.000 0.307 101 C C -0.006 174.845 174.990 -0.232 0.000 1.222 101 C CA -0.926 58.058 59.018 -0.057 0.000 1.580 101 C CB 1.648 29.390 27.740 0.004 0.000 2.119 101 C HN 0.759 nan 8.230 nan 0.000 0.479 102 V N -0.811 118.909 119.914 -0.323 0.000 3.103 102 V HA 0.747 4.867 4.120 0.000 0.000 0.318 102 V C -3.042 172.749 176.094 -0.505 0.000 1.114 102 V CA -2.746 59.188 62.300 -0.611 0.000 1.020 102 V CB 1.124 32.580 31.823 -0.611 0.000 1.085 102 V HN 0.704 nan 8.190 nan 0.000 0.446 103 P HA 0.334 nan 4.420 nan 0.000 0.267 103 P C -0.300 176.890 177.300 -0.183 0.000 1.205 103 P CA 0.424 63.331 63.100 -0.322 0.000 0.765 103 P CB 0.462 32.023 31.700 -0.233 0.000 0.828 104 A N 3.650 126.372 122.820 -0.163 0.000 2.425 104 A HA 0.477 4.798 4.320 0.000 0.000 0.249 104 A C 1.496 179.051 177.584 -0.047 0.000 1.084 104 A CA 0.391 52.354 52.037 -0.123 0.000 0.781 104 A CB -0.994 17.908 19.000 -0.164 0.000 1.019 104 A HN 0.835 nan 8.150 nan 0.000 0.490 105 G N 1.052 109.839 108.800 -0.021 0.000 2.233 105 G HA2 -0.219 3.741 3.960 0.000 0.000 0.270 105 G HA3 -0.219 3.741 3.960 0.000 0.000 0.270 105 G C -0.022 174.903 174.900 0.042 0.000 1.011 105 G CA 0.703 45.806 45.100 0.006 0.000 0.762 105 G HN 1.066 nan 8.290 nan 0.000 0.511 106 D N -0.054 120.400 120.400 0.090 0.000 2.441 106 D HA 0.414 5.054 4.640 0.000 0.000 0.231 106 D C -0.524 175.873 176.300 0.161 0.000 1.073 106 D CA -2.122 51.965 54.000 0.145 0.000 0.850 106 D CB 1.525 42.481 40.800 0.260 0.000 1.062 106 D HN 0.113 nan 8.370 nan 0.000 0.524 107 P HA -0.085 nan 4.420 nan 0.000 0.225 107 P C 1.007 178.336 177.300 0.048 0.000 1.148 107 P CA 0.459 63.598 63.100 0.064 0.000 0.779 107 P CB 0.392 32.110 31.700 0.030 0.000 0.780 108 R N -1.503 118.998 120.500 0.002 0.000 2.237 108 R HA -0.070 4.270 4.340 0.000 0.000 0.219 108 R C 1.298 177.441 176.300 -0.261 0.000 1.080 108 R CA 1.127 57.128 56.100 -0.165 0.000 0.995 108 R CB -0.438 29.694 30.300 -0.281 0.000 0.875 108 R HN 0.353 nan 8.270 nan 0.000 0.462 109 W N -0.230 121.122 121.300 0.086 0.000 3.132 109 W HA 0.156 4.816 4.660 0.000 0.000 0.364 109 W C 0.782 177.280 176.519 -0.034 0.000 1.129 109 W CA -0.616 56.739 57.345 0.016 0.000 1.815 109 W CB 0.414 29.847 29.460 -0.045 0.000 1.099 109 W HN -0.050 nan 8.180 nan 0.000 0.605 110 D N -0.078 120.442 120.400 0.200 0.000 2.182 110 D HA -0.226 4.414 4.640 0.000 0.000 0.201 110 D C 2.200 178.562 176.300 0.104 0.000 0.986 110 D CA 1.503 55.578 54.000 0.125 0.000 0.847 110 D CB -0.449 40.409 40.800 0.098 0.000 0.942 110 D HN 0.374 nan 8.370 nan 0.000 0.467 111 H N -0.545 118.544 119.070 0.032 0.000 2.546 111 H HA 0.045 4.601 4.556 0.000 0.000 0.277 111 H C 0.152 175.506 175.328 0.042 0.000 1.004 111 H CA 0.305 56.364 56.048 0.019 0.000 1.231 111 H CB -0.452 29.303 29.762 -0.012 0.000 1.382 111 H HN -0.081 nan 8.280 nan 0.000 0.580 112 V N 2.697 122.376 119.914 -0.393 0.000 2.288 112 V HA 0.082 4.202 4.120 0.000 0.000 0.266 112 V C 0.445 176.489 176.094 -0.084 0.000 1.048 112 V CA -0.122 62.034 62.300 -0.239 0.000 0.842 112 V CB 1.305 33.014 31.823 -0.190 0.000 1.064 112 V HN 0.220 nan 8.190 nan 0.000 0.472 113 Q N 1.946 121.713 119.800 -0.055 0.000 2.369 113 Q HA 0.288 4.628 4.340 0.000 0.000 0.254 113 Q C 0.300 176.288 176.000 -0.019 0.000 0.858 113 Q CA 0.607 56.395 55.803 -0.026 0.000 0.961 113 Q CB 0.757 29.490 28.738 -0.009 0.000 1.119 113 Q HN 0.803 nan 8.270 nan 0.000 0.538 114 D N -2.115 118.271 120.400 -0.024 0.000 2.664 114 D HA 0.139 4.779 4.640 0.000 0.000 0.292 114 D C 0.454 176.735 176.300 -0.033 0.000 1.214 114 D CA -0.316 53.676 54.000 -0.013 0.000 0.932 114 D CB 1.031 41.831 40.800 -0.000 0.000 1.420 114 D HN -0.034 nan 8.370 nan 0.000 0.471 115 I N -0.351 120.204 120.570 -0.025 0.000 2.700 115 I HA 0.117 4.288 4.170 0.000 0.000 0.261 115 I C 2.095 178.153 176.117 -0.098 0.000 1.219 115 I CA 1.100 62.354 61.300 -0.076 0.000 1.463 115 I CB -0.835 37.133 38.000 -0.055 0.000 1.092 115 I HN 0.386 nan 8.210 nan 0.000 0.452 116 G N 0.622 109.390 108.800 -0.054 0.000 2.470 116 G HA2 -0.183 3.777 3.960 0.000 0.000 0.220 116 G HA3 -0.183 3.777 3.960 0.000 0.000 0.220 116 G C 1.214 176.078 174.900 -0.059 0.000 1.121 116 G CA 0.852 45.923 45.100 -0.048 0.000 0.766 116 G HN 0.423 nan 8.290 nan 0.000 0.553 117 D N -0.340 120.021 120.400 -0.065 0.000 2.339 117 D HA 0.104 4.744 4.640 0.000 0.000 0.217 117 D C 0.518 176.769 176.300 -0.083 0.000 1.050 117 D CA 0.135 54.102 54.000 -0.055 0.000 0.856 117 D CB 0.899 41.663 40.800 -0.060 0.000 0.922 117 D HN 0.090 nan 8.370 nan 0.000 0.518 118 V N 2.782 122.612 119.914 -0.139 0.000 2.394 118 V HA 0.256 4.376 4.120 0.000 0.000 0.282 118 V C -2.117 173.811 176.094 -0.278 0.000 1.031 118 V CA -1.705 60.476 62.300 -0.198 0.000 0.881 118 V CB 1.676 33.345 31.823 -0.258 0.000 0.982 118 V HN -0.118 nan 8.190 nan 0.000 0.451 119 P HA 0.207 nan 4.420 nan 0.000 0.271 119 P C 0.693 177.662 177.300 -0.551 0.000 1.218 119 P CA -0.136 62.679 63.100 -0.476 0.000 0.780 119 P CB 0.874 32.116 31.700 -0.763 0.000 0.901 120 A N 3.449 126.089 122.820 -0.299 0.000 1.903 120 A HA -0.253 4.067 4.320 0.000 0.000 0.219 120 A C 1.798 179.292 177.584 -0.151 0.000 1.191 120 A CA 2.237 54.167 52.037 -0.180 0.000 0.638 120 A CB -1.869 17.115 19.000 -0.028 0.000 0.823 120 A HN 0.714 nan 8.150 nan 0.000 0.451 121 F N 0.092 120.035 119.950 -0.012 0.000 2.250 121 F HA -0.048 4.479 4.527 0.000 0.000 0.301 121 F C 1.734 177.536 175.800 0.003 0.000 1.077 121 F CA 1.601 59.603 58.000 0.002 0.000 1.348 121 F CB -0.756 38.244 39.000 -0.000 0.000 1.040 121 F HN 0.283 nan 8.300 nan 0.000 0.509 122 E N 1.196 121.094 120.200 -0.503 0.000 2.051 122 E HA -0.016 4.334 4.350 0.000 0.000 0.189 122 E C 2.043 178.554 176.600 -0.149 0.000 0.979 122 E CA 1.121 57.358 56.400 -0.273 0.000 0.803 122 E CB -0.440 28.992 29.700 -0.447 0.000 0.761 122 E HN 0.523 nan 8.360 nan 0.000 0.451 123 L N 0.677 121.735 121.223 -0.275 0.000 2.083 123 L HA -0.164 4.176 4.340 0.000 0.000 0.209 123 L C 1.790 178.758 176.870 0.164 0.000 1.083 123 L CA 1.286 55.943 54.840 -0.305 0.000 0.752 123 L CB -0.365 41.205 42.059 -0.816 0.000 0.899 123 L HN 0.125 nan 8.230 nan 0.000 0.433 124 D N 0.124 120.605 120.400 0.135 0.000 2.144 124 D HA -0.111 4.529 4.640 0.000 0.000 0.200 124 D C 2.237 178.695 176.300 0.264 0.000 0.978 124 D CA 1.352 55.502 54.000 0.251 0.000 0.833 124 D CB -0.026 40.888 40.800 0.190 0.000 0.961 124 D HN 0.286 nan 8.370 nan 0.000 0.470 125 A N 0.578 123.512 122.820 0.190 0.000 1.873 125 A HA -0.129 4.191 4.320 0.000 0.000 0.215 125 A C 2.326 180.025 177.584 0.192 0.000 1.186 125 A CA 0.916 53.057 52.037 0.172 0.000 0.616 125 A CB -0.778 18.298 19.000 0.128 0.000 0.823 125 A HN 0.171 nan 8.150 nan 0.000 0.442 126 I N -0.196 120.476 120.570 0.170 0.000 2.163 126 I HA -0.318 3.852 4.170 0.000 0.000 0.243 126 I C 2.566 178.774 176.117 0.152 0.000 1.085 126 I CA 2.094 63.484 61.300 0.149 0.000 1.347 126 I CB -0.208 37.948 38.000 0.260 0.000 1.044 126 I HN 0.407 nan 8.210 nan 0.000 0.408 127 K N -0.005 120.546 120.400 0.251 0.000 2.057 127 K HA -0.277 4.043 4.320 0.000 0.000 0.207 127 K C 2.420 179.198 176.600 0.297 0.000 1.049 127 K CA 1.504 57.934 56.287 0.240 0.000 0.931 127 K CB -0.317 32.488 32.500 0.508 0.000 0.714 127 K HN 0.413 nan 8.250 nan 0.000 0.440 128 H N -0.087 119.124 119.070 0.235 0.000 2.352 128 H HA -0.193 4.363 4.556 0.000 0.000 0.299 128 H C 1.956 177.415 175.328 0.218 0.000 1.097 128 H CA 2.020 58.224 56.048 0.261 0.000 1.311 128 H CB -0.273 29.623 29.762 0.224 0.000 1.377 128 H HN 0.311 nan 8.280 nan 0.000 0.504 129 F N 0.762 120.726 119.950 0.023 0.000 2.069 129 F HA -0.252 4.275 4.527 0.000 0.000 0.298 129 F C 2.043 177.628 175.800 -0.358 0.000 1.113 129 F CA 1.778 59.615 58.000 -0.272 0.000 1.214 129 F CB -0.843 37.789 39.000 -0.614 0.000 0.978 129 F HN 0.021 nan 8.300 nan 0.000 0.474 130 F N -0.308 119.636 119.950 -0.010 0.000 2.365 130 F HA -0.097 4.431 4.527 0.000 0.000 0.300 130 F C 2.212 178.078 175.800 0.109 0.000 1.090 130 F CA 0.849 58.829 58.000 -0.034 0.000 1.408 130 F CB -1.015 38.065 39.000 0.133 0.000 1.060 130 F HN -0.158 nan 8.300 nan 0.000 0.534 131 V N -1.044 118.928 119.914 0.096 0.000 2.591 131 V HA -0.208 3.912 4.120 0.000 0.000 0.249 131 V C 1.961 177.833 176.094 -0.370 0.000 1.053 131 V CA 1.693 63.900 62.300 -0.155 0.000 1.068 131 V CB -0.471 31.159 31.823 -0.323 0.000 0.689 131 V HN 0.406 nan 8.190 nan 0.000 0.462 132 H N -1.790 117.181 119.070 -0.165 0.000 2.885 132 H HA 0.070 4.626 4.556 0.000 0.000 0.260 132 H C 2.153 177.347 175.328 -0.223 0.000 0.985 132 H CA 0.859 56.778 56.048 -0.215 0.000 1.210 132 H CB 0.141 29.711 29.762 -0.319 0.000 1.466 132 H HN 0.670 nan 8.280 nan 0.000 0.493 133 Y N 2.151 122.168 120.300 -0.471 0.000 2.315 133 Y HA -0.052 4.498 4.550 0.000 0.000 0.288 133 Y C 1.233 176.952 175.900 -0.302 0.000 1.154 133 Y CA 0.802 58.539 58.100 -0.604 0.000 1.229 133 Y CB -0.312 37.334 38.460 -1.356 0.000 0.980 133 Y HN -0.146 nan 8.280 nan 0.000 0.540 134 K N 0.412 120.384 120.400 -0.714 0.000 2.437 134 K HA 0.033 4.353 4.320 0.000 0.000 0.205 134 K C 0.502 176.938 176.600 -0.273 0.000 1.026 134 K CA 0.274 56.228 56.287 -0.556 0.000 1.153 134 K CB 0.163 32.253 32.500 -0.684 0.000 0.863 134 K HN 0.225 nan 8.250 nan 0.000 0.502 135 D N 1.211 121.509 120.400 -0.170 0.000 2.182 135 D HA -0.139 4.501 4.640 0.000 0.000 0.201 135 D C 1.124 177.376 176.300 -0.081 0.000 0.986 135 D CA 1.173 55.125 54.000 -0.080 0.000 0.847 135 D CB 0.192 40.991 40.800 -0.002 0.000 0.942 135 D HN 0.212 nan 8.370 nan 0.000 0.467 136 L N 0.247 121.416 121.223 -0.090 0.000 2.728 136 L HA 0.220 4.560 4.340 0.000 0.000 0.235 136 L C 0.256 177.003 176.870 -0.205 0.000 1.197 136 L CA -0.037 54.753 54.840 -0.084 0.000 0.992 136 L CB 0.202 42.260 42.059 -0.002 0.000 1.263 136 L HN -0.202 nan 8.230 nan 0.000 0.484 137 E N 1.302 121.346 120.200 -0.259 0.000 2.102 137 E HA 0.289 4.639 4.350 0.000 0.000 0.263 137 E C -2.310 174.141 176.600 -0.249 0.000 0.894 137 E CA -2.138 54.031 56.400 -0.385 0.000 0.746 137 E CB 1.540 31.009 29.700 -0.385 0.000 1.129 137 E HN -0.067 nan 8.360 nan 0.000 0.416 138 P HA 0.005 nan 4.420 nan 0.000 0.265 138 P C 0.728 177.960 177.300 -0.113 0.000 1.187 138 P CA 0.809 63.831 63.100 -0.130 0.000 0.766 138 P CB 0.731 32.362 31.700 -0.115 0.000 0.820 139 G N 1.877 110.643 108.800 -0.057 0.000 2.328 139 G HA2 -0.286 3.674 3.960 0.000 0.000 0.256 139 G HA3 -0.286 3.674 3.960 0.000 0.000 0.256 139 G C -0.040 174.799 174.900 -0.102 0.000 1.014 139 G CA 0.096 45.171 45.100 -0.043 0.000 0.620 139 G HN 0.578 nan 8.290 nan 0.000 0.530 140 K N 0.577 120.884 120.400 -0.156 0.000 2.227 140 K HA 0.624 4.944 4.320 0.000 0.000 0.280 140 K C -0.249 176.263 176.600 -0.147 0.000 1.041 140 K CA -0.197 55.926 56.287 -0.273 0.000 0.905 140 K CB 0.985 33.319 32.500 -0.278 0.000 1.068 140 K HN 0.519 nan 8.250 nan 0.000 0.470 141 F N -1.274 118.578 119.950 -0.164 0.000 2.715 141 F HA 0.691 5.218 4.527 0.000 0.000 0.318 141 F C -1.367 174.364 175.800 -0.114 0.000 1.141 141 F CA -1.359 56.559 58.000 -0.138 0.000 0.950 141 F CB 0.803 39.735 39.000 -0.113 0.000 1.374 141 F HN 0.087 nan 8.300 nan 0.000 0.477 142 V N 0.859 120.941 119.914 0.281 0.000 2.789 142 V HA 0.471 4.591 4.120 0.000 0.000 0.311 142 V C -0.154 176.052 176.094 0.187 0.000 1.073 142 V CA -0.447 61.955 62.300 0.170 0.000 0.921 142 V CB 1.776 33.638 31.823 0.064 0.000 1.009 142 V HN 0.981 nan 8.190 nan 0.000 0.426 143 K N 3.391 123.874 120.400 0.139 0.000 2.462 143 K HA 0.563 4.883 4.320 0.000 0.000 0.201 143 K C 1.045 177.646 176.600 0.001 0.000 1.268 143 K CA 1.123 57.455 56.287 0.075 0.000 0.933 143 K CB 0.801 33.377 32.500 0.127 0.000 1.162 143 K HN 0.627 nan 8.250 nan 0.000 0.527 144 A N 1.033 123.832 122.820 -0.033 0.000 2.213 144 A HA 0.706 5.026 4.320 0.000 0.000 0.220 144 A C 0.156 177.667 177.584 -0.121 0.000 2.232 144 A CA 0.404 52.394 52.037 -0.078 0.000 1.017 144 A CB -0.549 18.389 19.000 -0.103 0.000 1.372 144 A HN 0.894 nan 8.150 nan 0.000 0.614 145 A N 0.763 123.431 122.820 -0.254 0.000 1.641 145 A HA 0.191 4.511 4.320 0.000 0.000 0.211 145 A C -0.339 177.042 177.584 -0.339 0.000 1.300 145 A CA 0.949 52.734 52.037 -0.419 0.000 0.653 145 A CB -1.820 17.126 19.000 -0.090 0.000 1.164 145 A HN 1.367 nan 8.150 nan 0.000 0.206 146 D N 0.473 120.546 120.400 -0.545 0.000 2.759 146 D HA 0.697 5.337 4.640 0.000 0.000 0.321 146 D C -0.567 175.507 176.300 -0.376 0.000 1.267 146 D CA -0.595 53.245 54.000 -0.268 0.000 0.933 146 D CB 0.507 41.264 40.800 -0.071 0.000 1.431 146 D HN 0.593 nan 8.370 nan 0.000 0.504 147 W N 0.130 121.475 121.300 0.076 0.000 2.666 147 W HA 0.576 5.236 4.660 0.000 0.000 0.334 147 W C -0.204 176.347 176.519 0.054 0.000 1.051 147 W CA -0.646 56.768 57.345 0.115 0.000 1.224 147 W CB 2.024 31.574 29.460 0.150 0.000 1.405 147 W HN 0.402 nan 8.180 nan 0.000 0.513 148 V N -0.760 119.348 119.914 0.323 0.000 3.102 148 V HA 0.633 4.753 4.120 0.000 0.000 0.312 148 V C -0.488 175.720 176.094 0.189 0.000 1.135 148 V CA -1.128 61.285 62.300 0.188 0.000 1.022 148 V CB 1.568 33.447 31.823 0.094 0.000 1.056 148 V HN 0.578 nan 8.190 nan 0.000 0.436 149 D N 0.967 121.439 120.400 0.120 0.000 2.383 149 D HA 0.216 4.856 4.640 0.000 0.000 0.248 149 D C 1.174 177.525 176.300 0.084 0.000 1.170 149 D CA -0.521 53.535 54.000 0.093 0.000 0.977 149 D CB 0.900 41.737 40.800 0.062 0.000 1.120 149 D HN 0.737 nan 8.370 nan 0.000 0.481 150 R N 0.452 120.993 120.500 0.067 0.000 2.153 150 R HA -0.283 4.057 4.340 0.000 0.000 0.252 150 R C 1.799 178.133 176.300 0.057 0.000 1.158 150 R CA 1.906 58.043 56.100 0.061 0.000 0.975 150 R CB -0.722 29.601 30.300 0.039 0.000 0.871 150 R HN 0.598 nan 8.270 nan 0.000 0.450 151 A N 1.133 123.981 122.820 0.047 0.000 1.865 151 A HA -0.205 4.115 4.320 0.000 0.000 0.217 151 A C 1.971 179.579 177.584 0.040 0.000 1.191 151 A CA 1.807 53.868 52.037 0.040 0.000 0.623 151 A CB -0.499 18.521 19.000 0.033 0.000 0.826 151 A HN 0.569 nan 8.150 nan 0.000 0.444 152 E N -0.418 119.808 120.200 0.044 0.000 2.107 152 E HA -0.039 4.311 4.350 0.000 0.000 0.191 152 E C 2.369 178.992 176.600 0.038 0.000 0.982 152 E CA 0.707 57.129 56.400 0.036 0.000 0.809 152 E CB -0.307 29.414 29.700 0.035 0.000 0.756 152 E HN 0.606 nan 8.360 nan 0.000 0.459 153 A N 1.997 124.852 122.820 0.058 0.000 1.873 153 A HA -0.293 4.027 4.320 0.000 0.000 0.218 153 A C 1.985 179.603 177.584 0.057 0.000 1.193 153 A CA 1.799 53.875 52.037 0.064 0.000 0.629 153 A CB -0.599 18.460 19.000 0.099 0.000 0.826 153 A HN 0.190 nan 8.150 nan 0.000 0.447 154 E N -0.577 119.664 120.200 0.067 0.000 2.118 154 E HA -0.164 4.186 4.350 0.000 0.000 0.195 154 E C 2.301 178.927 176.600 0.043 0.000 0.992 154 E CA 1.027 57.468 56.400 0.069 0.000 0.804 154 E CB -0.286 29.451 29.700 0.062 0.000 0.741 154 E HN 0.649 nan 8.360 nan 0.000 0.458 155 A N 1.186 124.024 122.820 0.030 0.000 1.897 155 A HA -0.195 4.125 4.320 0.000 0.000 0.215 155 A C 2.068 179.655 177.584 0.005 0.000 1.181 155 A CA 1.462 53.509 52.037 0.017 0.000 0.620 155 A CB -0.293 18.716 19.000 0.015 0.000 0.821 155 A HN 0.091 nan 8.150 nan 0.000 0.443 156 E N 0.166 120.365 120.200 -0.002 0.000 2.077 156 E HA -0.107 4.243 4.350 0.000 0.000 0.193 156 E C 1.884 178.461 176.600 -0.038 0.000 0.989 156 E CA 1.429 57.816 56.400 -0.021 0.000 0.800 156 E CB -0.544 29.141 29.700 -0.026 0.000 0.746 156 E HN 0.233 nan 8.360 nan 0.000 0.452 157 V N 0.644 120.531 119.914 -0.044 0.000 2.252 157 V HA -0.312 3.808 4.120 0.000 0.000 0.249 157 V C 2.522 178.591 176.094 -0.041 0.000 1.056 157 V CA 2.250 64.501 62.300 -0.082 0.000 1.022 157 V CB -0.732 31.047 31.823 -0.073 0.000 0.641 157 V HN 0.310 nan 8.190 nan 0.000 0.445 158 Q N 0.016 119.814 119.800 -0.003 0.000 2.077 158 Q HA -0.223 4.117 4.340 0.000 0.000 0.206 158 Q C 2.325 178.329 176.000 0.006 0.000 0.989 158 Q CA 1.997 57.806 55.803 0.011 0.000 0.853 158 Q CB -0.329 28.421 28.738 0.020 0.000 0.907 158 Q HN 0.522 nan 8.270 nan 0.000 0.418 159 R N -1.040 119.459 120.500 -0.001 0.000 2.096 159 R HA -0.031 4.309 4.340 0.000 0.000 0.235 159 R C 2.414 178.715 176.300 0.002 0.000 1.127 159 R CA 1.394 57.494 56.100 -0.000 0.000 0.968 159 R CB -0.184 30.112 30.300 -0.007 0.000 0.861 159 R HN 0.171 nan 8.270 nan 0.000 0.440 160 S N 0.178 115.870 115.700 -0.015 0.000 2.406 160 S HA -0.059 4.411 4.470 0.000 0.000 0.228 160 S C 2.019 176.634 174.600 0.024 0.000 1.020 160 S CA 0.765 58.957 58.200 -0.013 0.000 0.965 160 S CB 0.046 63.210 63.200 -0.060 0.000 0.798 160 S HN 0.068 nan 8.310 nan 0.000 0.488 161 V N 1.528 121.449 119.914 0.012 0.000 2.343 161 V HA -0.147 3.973 4.120 0.000 0.000 0.247 161 V C 2.408 178.570 176.094 0.113 0.000 1.051 161 V CA 1.739 64.072 62.300 0.055 0.000 1.036 161 V CB -0.570 31.269 31.823 0.027 0.000 0.654 161 V HN 0.343 nan 8.190 nan 0.000 0.451 162 E N -0.248 119.992 120.200 0.066 0.000 2.106 162 E HA -0.151 4.200 4.350 0.000 0.000 0.192 162 E C 2.410 179.038 176.600 0.048 0.000 0.984 162 E CA 0.927 57.359 56.400 0.053 0.000 0.806 162 E CB -0.196 29.521 29.700 0.028 0.000 0.750 162 E HN 0.388 nan 8.360 nan 0.000 0.458 163 R N -0.948 119.582 120.500 0.050 0.000 2.092 163 R HA -0.097 4.243 4.340 0.000 0.000 0.231 163 R C 2.000 178.331 176.300 0.051 0.000 1.119 163 R CA 1.120 57.240 56.100 0.034 0.000 0.970 163 R CB -0.293 30.022 30.300 0.025 0.000 0.864 163 R HN 0.210 nan 8.270 nan 0.000 0.440 164 F N 1.545 121.472 119.950 -0.038 0.000 2.269 164 F HA -0.121 4.406 4.527 0.000 0.000 0.301 164 F C 1.263 177.048 175.800 -0.024 0.000 1.082 164 F CA 1.430 59.409 58.000 -0.036 0.000 1.360 164 F CB 0.210 39.188 39.000 -0.036 0.000 1.041 164 F HN -0.178 nan 8.300 nan 0.000 0.512 165 K N 0.082 120.475 120.400 -0.011 0.000 2.444 165 K HA 0.301 4.621 4.320 0.000 0.000 0.193 165 K C 0.378 176.917 176.600 -0.101 0.000 1.024 165 K CA 0.222 56.464 56.287 -0.077 0.000 1.077 165 K CB 0.169 32.684 32.500 0.024 0.000 0.833 165 K HN 0.229 nan 8.250 nan 0.000 0.517 166 A N 0.000 122.759 122.820 -0.102 0.000 2.254 166 A HA 0.000 4.320 4.320 0.000 0.000 0.244 166 A CA 0.000 51.986 52.037 -0.084 0.000 0.836 166 A CB 0.000 18.972 19.000 -0.046 0.000 0.831 166 A HN 0.000 nan 8.150 nan 0.000 0.486