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 1h8v_1_E DATA FIRST_RESID 2 DATA SEQUENCE TScDQWATFT GNGYTVSNNL WGASAGSGFG cVTAVSLSGG ASWHADWQWS DATA SEQUENCE GGQNNVKSYQ NSQIAIPQKR TVNSISSMPT TASWSYSGSN IRANVAYDLF DATA SEQUENCE TAANPNHVTY SGDYELMIWL GKYGDIGPIG SSQGTVNVGG QSWTLYYGYN DATA SEQUENCE GAMQVYSFVA QTNTTNYSGD VKNFFNYLRD NKGYNAAGQY VLSYQFGTEP DATA SEQUENCE FTGSGTLNVA SWTASIN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.845 174.700 0.241 0.000 1.109 2 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 2 T CB 0.000 68.868 68.868 0.000 0.000 0.612 3 S N -0.479 115.390 115.700 0.282 0.000 2.578 3 S HA 0.451 4.922 4.470 0.001 0.000 0.285 3 S C -0.463 174.220 174.600 0.139 0.000 1.126 3 S CA -0.644 57.684 58.200 0.214 0.000 0.878 3 S CB 0.669 64.010 63.200 0.235 0.000 1.091 3 S HN 0.942 nan 8.310 nan 0.000 0.450 4 c N 2.054 120.704 118.600 0.083 0.000 3.104 4 c HA 0.383 4.954 4.570 0.001 0.000 0.284 4 c C 0.320 174.428 174.090 0.031 0.000 1.326 4 c CA -0.653 55.723 56.329 0.078 0.000 1.725 4 c CB -1.344 41.207 42.510 0.068 0.000 2.156 4 c HN 0.747 nan 8.230 nan 0.000 0.638 5 D N 1.486 121.890 120.400 0.008 0.000 2.443 5 D HA -0.038 4.603 4.640 0.001 0.000 0.239 5 D C 1.156 177.401 176.300 -0.093 0.000 1.136 5 D CA 0.414 54.401 54.000 -0.021 0.000 0.879 5 D CB 0.537 41.336 40.800 -0.002 0.000 1.195 5 D HN 0.415 nan 8.370 nan 0.000 0.443 6 Q N 1.792 121.494 119.800 -0.164 0.000 2.133 6 Q HA -0.201 4.139 4.340 0.001 0.000 0.208 6 Q C 0.374 175.908 176.000 -0.777 0.000 0.991 6 Q CA 1.714 57.237 55.803 -0.466 0.000 0.867 6 Q CB 0.045 28.472 28.738 -0.518 0.000 0.911 6 Q HN 0.638 nan 8.270 nan 0.000 0.417 7 W N 0.057 121.346 121.300 -0.017 0.000 2.570 7 W HA 0.553 5.214 4.660 0.001 0.000 0.410 7 W C -0.209 176.250 176.519 -0.099 0.000 0.889 7 W CA -0.569 56.749 57.345 -0.045 0.000 2.386 7 W CB 0.264 29.701 29.460 -0.038 0.000 1.228 7 W HN 0.076 nan 8.180 nan 0.000 0.692 8 A N 1.454 124.250 122.820 -0.039 0.000 2.462 8 A HA 0.581 4.901 4.320 0.001 0.000 0.243 8 A C 0.610 178.015 177.584 -0.299 0.000 1.076 8 A CA 0.722 52.644 52.037 -0.191 0.000 0.773 8 A CB 0.144 19.017 19.000 -0.211 0.000 1.010 8 A HN 0.217 nan 8.150 nan 0.000 0.493 9 T N -1.122 113.121 114.554 -0.519 0.000 2.894 9 T HA 0.712 5.062 4.350 0.001 0.000 0.309 9 T C -0.890 173.352 174.700 -0.764 0.000 1.208 9 T CA -0.547 61.273 62.100 -0.467 0.000 1.016 9 T CB 0.964 69.729 68.868 -0.172 0.000 1.192 9 T HN 0.442 nan 8.240 nan 0.000 0.491 10 F N 0.356 120.294 119.950 -0.021 0.000 2.561 10 F HA 0.678 5.205 4.527 0.000 0.000 0.313 10 F C 0.286 176.087 175.800 0.001 0.000 1.126 10 F CA -0.672 57.323 58.000 -0.008 0.000 0.918 10 F CB 3.024 42.013 39.000 -0.019 0.000 1.199 10 F HN 0.731 nan 8.300 nan 0.000 0.444 11 T N 1.095 115.761 114.554 0.186 0.000 2.906 11 T HA 0.877 5.227 4.350 0.001 0.000 0.295 11 T C -0.642 174.141 174.700 0.139 0.000 1.075 11 T CA -1.187 60.996 62.100 0.138 0.000 1.005 11 T CB 2.151 71.073 68.868 0.091 0.000 1.136 11 T HN 0.999 nan 8.240 nan 0.000 0.498 12 G N 0.630 109.518 108.800 0.146 0.000 2.387 12 G HA2 0.420 4.380 3.960 0.001 0.000 0.309 12 G HA3 0.420 4.380 3.960 0.001 0.000 0.309 12 G C -0.603 174.399 174.900 0.170 0.000 1.641 12 G CA -0.864 44.315 45.100 0.132 0.000 0.904 12 G HN 0.808 nan 8.290 nan 0.000 0.661 13 N N -0.246 118.538 118.700 0.140 0.000 2.735 13 N HA -0.170 4.570 4.740 0.001 0.000 0.248 13 N C 1.510 177.151 175.510 0.218 0.000 1.083 13 N CA 1.690 54.838 53.050 0.162 0.000 0.703 13 N CB -0.650 37.934 38.487 0.162 0.000 1.005 13 N HN 2.315 nan 8.380 nan 0.000 0.550 14 G N -2.155 106.728 108.800 0.138 0.000 2.179 14 G HA2 -0.365 3.595 3.960 0.001 0.000 0.260 14 G HA3 -0.365 3.595 3.960 0.001 0.000 0.260 14 G C -0.283 174.587 174.900 -0.050 0.000 0.977 14 G CA 0.559 45.682 45.100 0.038 0.000 0.641 14 G HN 0.495 nan 8.290 nan 0.000 0.533 15 Y N 0.406 120.757 120.300 0.085 0.000 2.429 15 Y HA 0.665 5.216 4.550 0.000 0.000 0.342 15 Y C 0.498 176.446 175.900 0.079 0.000 1.004 15 Y CA -0.382 57.785 58.100 0.113 0.000 1.075 15 Y CB 2.472 41.013 38.460 0.135 0.000 1.214 15 Y HN 0.057 nan 8.280 nan 0.000 0.455 16 T N 2.879 117.547 114.554 0.189 0.000 2.881 16 T HA 0.482 4.832 4.350 0.001 0.000 0.290 16 T C -1.131 173.539 174.700 -0.050 0.000 1.000 16 T CA -0.653 61.494 62.100 0.078 0.000 0.978 16 T CB 1.223 70.121 68.868 0.049 0.000 0.997 16 T HN 0.263 nan 8.240 nan 0.000 0.443 17 V N 3.300 123.154 119.914 -0.100 0.000 2.394 17 V HA 0.625 4.746 4.120 0.001 0.000 0.282 17 V C -0.065 175.900 176.094 -0.214 0.000 1.031 17 V CA -0.454 61.647 62.300 -0.331 0.000 0.881 17 V CB 1.637 33.281 31.823 -0.298 0.000 0.982 17 V HN 0.997 nan 8.190 nan 0.000 0.451 18 S N 3.213 118.739 115.700 -0.290 0.000 2.526 18 S HA 0.369 4.840 4.470 0.001 0.000 0.293 18 S C 0.709 175.210 174.600 -0.164 0.000 1.092 18 S CA -0.623 57.478 58.200 -0.165 0.000 0.980 18 S CB 1.842 65.004 63.200 -0.064 0.000 1.048 18 S HN 0.736 nan 8.310 nan 0.000 0.483 19 N N 2.251 120.882 118.700 -0.115 0.000 2.207 19 N HA -0.044 4.696 4.740 0.001 0.000 0.182 19 N C 0.416 175.828 175.510 -0.163 0.000 1.020 19 N CA 0.704 53.688 53.050 -0.111 0.000 0.858 19 N CB -0.463 37.958 38.487 -0.111 0.000 0.991 19 N HN 0.881 nan 8.380 nan 0.000 0.427 20 N N -0.116 118.470 118.700 -0.190 0.000 2.686 20 N HA -0.192 4.548 4.740 0.001 0.000 0.261 20 N C -1.080 174.240 175.510 -0.317 0.000 1.001 20 N CA -0.102 52.843 53.050 -0.175 0.000 0.764 20 N CB -1.064 37.499 38.487 0.127 0.000 0.898 20 N HN 0.285 nan 8.380 nan 0.000 0.544 21 L N 1.840 122.696 121.223 -0.612 0.000 2.533 21 L HA 0.092 4.433 4.340 0.001 0.000 0.239 21 L C 1.880 178.454 176.870 -0.493 0.000 1.376 21 L CA -0.538 53.999 54.840 -0.505 0.000 1.240 21 L CB -0.850 41.016 42.059 -0.323 0.000 1.487 21 L HN 0.443 nan 8.230 nan 0.000 0.419 22 W N 0.385 121.500 121.300 -0.308 0.000 2.611 22 W HA 0.052 4.713 4.660 0.001 0.000 0.251 22 W C 0.543 176.986 176.519 -0.127 0.000 1.265 22 W CA 0.531 57.818 57.345 -0.098 0.000 1.295 22 W CB -0.255 29.231 29.460 0.043 0.000 1.129 22 W HN 0.441 nan 8.180 nan 0.000 0.630 23 G N 0.038 108.425 108.800 -0.688 0.000 4.250 23 G HA2 0.369 4.329 3.960 0.001 0.000 0.295 23 G HA3 0.369 4.329 3.960 0.001 0.000 0.295 23 G C 1.220 175.773 174.900 -0.577 0.000 1.081 23 G CA 0.182 44.915 45.100 -0.613 0.000 0.854 23 G HN 0.204 nan 8.290 nan 0.000 0.524 24 A N 0.310 122.888 122.820 -0.403 0.000 2.076 24 A HA 0.040 4.360 4.320 0.001 0.000 0.220 24 A C 2.275 179.847 177.584 -0.019 0.000 1.160 24 A CA 1.932 53.856 52.037 -0.189 0.000 0.653 24 A CB -0.076 18.968 19.000 0.074 0.000 0.801 24 A HN 0.294 nan 8.150 nan 0.000 0.455 25 S N -0.825 114.850 115.700 -0.042 0.000 2.593 25 S HA 0.316 4.786 4.470 0.001 0.000 0.217 25 S C 1.703 176.293 174.600 -0.017 0.000 0.966 25 S CA 0.421 58.626 58.200 0.009 0.000 0.914 25 S CB 0.082 63.298 63.200 0.026 0.000 0.776 25 S HN 0.727 nan 8.310 nan 0.000 0.523 26 A N 0.983 123.748 122.820 -0.091 0.000 2.208 26 A HA 0.569 4.889 4.320 0.001 0.000 0.209 26 A C 1.138 178.686 177.584 -0.060 0.000 1.161 26 A CA 0.752 52.734 52.037 -0.091 0.000 0.782 26 A CB -0.109 18.788 19.000 -0.172 0.000 0.816 26 A HN 0.517 nan 8.150 nan 0.000 0.477 27 G N -1.883 106.909 108.800 -0.014 0.000 2.664 27 G HA2 0.461 4.421 3.960 0.001 0.000 0.303 27 G HA3 0.461 4.421 3.960 0.001 0.000 0.303 27 G C -1.044 173.972 174.900 0.193 0.000 1.243 27 G CA 0.434 45.585 45.100 0.084 0.000 0.826 27 G HN 0.489 nan 8.290 nan 0.000 0.498 28 S N -1.115 114.742 115.700 0.261 0.000 2.594 28 S HA 0.819 5.290 4.470 0.001 0.000 0.296 28 S C 0.065 174.762 174.600 0.161 0.000 1.124 28 S CA 0.784 59.108 58.200 0.206 0.000 1.011 28 S CB 1.017 64.281 63.200 0.107 0.000 1.016 28 S HN 2.272 nan 8.310 nan 0.000 0.485 29 G N 2.848 111.595 108.800 -0.089 0.000 2.399 29 G HA2 0.479 4.440 3.960 0.001 0.000 0.256 29 G HA3 0.479 4.440 3.960 0.001 0.000 0.256 29 G C -1.612 172.769 174.900 -0.865 0.000 1.236 29 G CA -0.000 44.721 45.100 -0.631 0.000 0.914 29 G HN 1.523 nan 8.290 nan 0.000 0.482 30 F N -1.626 117.473 119.950 -1.418 0.000 2.713 30 F HA 0.855 5.382 4.527 0.000 0.000 0.311 30 F C -0.269 175.214 175.800 -0.530 0.000 1.141 30 F CA -0.551 56.982 58.000 -0.779 0.000 0.939 30 F CB 1.482 40.257 39.000 -0.376 0.000 1.325 30 F HN 1.349 nan 8.300 nan 0.000 0.453 31 G N 0.299 109.104 108.800 0.007 0.000 2.731 31 G HA2 0.597 4.558 3.960 0.001 0.000 0.298 31 G HA3 0.597 4.558 3.960 0.001 0.000 0.298 31 G C -2.194 172.844 174.900 0.231 0.000 1.424 31 G CA -0.915 44.255 45.100 0.118 0.000 1.029 31 G HN 0.966 nan 8.290 nan 0.000 0.518 32 c N 0.859 119.607 118.600 0.247 0.000 2.712 32 c HA 0.877 5.447 4.570 0.001 0.000 0.308 32 c C 0.175 174.377 174.090 0.186 0.000 1.201 32 c CA -0.755 55.700 56.329 0.211 0.000 1.554 32 c CB 0.964 43.611 42.510 0.228 0.000 2.117 32 c HN 0.933 nan 8.230 nan 0.000 0.480 33 V N -0.205 119.813 119.914 0.173 0.000 2.823 33 V HA 0.913 5.033 4.120 0.001 0.000 0.312 33 V C -0.533 175.627 176.094 0.110 0.000 1.072 33 V CA -0.205 62.204 62.300 0.182 0.000 0.937 33 V CB 1.763 33.706 31.823 0.200 0.000 1.013 33 V HN 0.854 nan 8.190 nan 0.000 0.430 34 T N 3.023 117.525 114.554 -0.087 0.000 2.881 34 T HA 0.756 5.106 4.350 0.001 0.000 0.291 34 T C -0.133 174.458 174.700 -0.180 0.000 0.990 34 T CA 0.038 61.962 62.100 -0.294 0.000 0.976 34 T CB 1.401 69.856 68.868 -0.688 0.000 0.970 34 T HN 1.353 nan 8.240 nan 0.000 0.438 35 A N 3.070 125.733 122.820 -0.261 0.000 2.269 35 A HA 0.594 4.915 4.320 0.001 0.000 0.302 35 A C 1.052 178.579 177.584 -0.095 0.000 1.266 35 A CA -0.499 51.478 52.037 -0.101 0.000 0.894 35 A CB 0.268 19.164 19.000 -0.174 0.000 1.147 35 A HN 0.733 nan 8.150 nan 0.000 0.537 36 V N 1.885 121.821 119.914 0.037 0.000 2.685 36 V HA 0.135 4.255 4.120 0.001 0.000 0.244 36 V C 1.088 177.198 176.094 0.026 0.000 1.054 36 V CA 1.725 64.047 62.300 0.036 0.000 1.076 36 V CB 0.133 32.012 31.823 0.095 0.000 0.725 36 V HN 0.837 nan 8.190 nan 0.000 0.467 37 S N -1.181 114.548 115.700 0.050 0.000 2.548 37 S HA 0.575 5.045 4.470 0.001 0.000 0.278 37 S C -0.940 173.678 174.600 0.029 0.000 1.150 37 S CA -0.553 57.665 58.200 0.030 0.000 0.907 37 S CB 1.597 64.812 63.200 0.025 0.000 1.108 37 S HN 0.152 nan 8.310 nan 0.000 0.459 38 L N 2.828 124.059 121.223 0.013 0.000 3.202 38 L HA 0.396 4.737 4.340 0.001 0.000 0.278 38 L C -0.129 176.726 176.870 -0.026 0.000 1.268 38 L CA -0.112 54.727 54.840 -0.002 0.000 1.034 38 L CB 0.993 43.095 42.059 0.071 0.000 1.407 38 L HN 0.441 nan 8.230 nan 0.000 0.581 39 S N 0.532 116.210 115.700 -0.037 0.000 2.438 39 S HA 0.526 4.996 4.470 0.001 0.000 0.316 39 S C 0.863 175.425 174.600 -0.064 0.000 1.084 39 S CA -0.118 58.068 58.200 -0.023 0.000 1.107 39 S CB 1.467 64.667 63.200 -0.000 0.000 0.981 39 S HN 0.550 nan 8.310 nan 0.000 0.466 40 G N 2.559 111.323 108.800 -0.060 0.000 2.314 40 G HA2 0.185 4.146 3.960 0.001 0.000 0.292 40 G HA3 0.185 4.146 3.960 0.001 0.000 0.292 40 G C 0.551 175.333 174.900 -0.197 0.000 1.059 40 G CA 0.195 45.253 45.100 -0.071 0.000 0.982 40 G HN 1.561 nan 8.290 nan 0.000 0.505 41 G N -1.782 106.707 108.800 -0.518 0.000 2.479 41 G HA2 0.567 4.528 3.960 0.001 0.000 0.686 41 G HA3 0.567 4.528 3.960 0.001 0.000 0.686 41 G C -0.177 174.325 174.900 -0.664 0.000 1.295 41 G CA 0.587 45.186 45.100 -0.835 0.000 0.922 41 G HN 2.300 nan 8.290 nan 0.000 0.582 42 A N -0.389 122.246 122.820 -0.308 0.000 2.303 42 A HA 0.875 5.195 4.320 0.001 0.000 0.320 42 A C 0.282 178.084 177.584 0.364 0.000 1.192 42 A CA 0.557 52.660 52.037 0.111 0.000 0.821 42 A CB 1.618 20.831 19.000 0.355 0.000 1.188 42 A HN 2.114 nan 8.150 nan 0.000 0.492 43 S N 4.550 120.430 115.700 0.300 0.000 2.566 43 S HA 0.797 5.267 4.470 0.001 0.000 0.324 43 S C -0.864 173.952 174.600 0.360 0.000 1.081 43 S CA -0.453 57.906 58.200 0.264 0.000 1.105 43 S CB 0.142 63.421 63.200 0.131 0.000 0.981 43 S HN 1.067 nan 8.310 nan 0.000 0.464 44 W N 4.887 126.235 121.300 0.081 0.000 2.937 44 W HA 0.518 5.178 4.660 0.000 0.000 0.360 44 W C -1.747 174.825 176.519 0.090 0.000 1.215 44 W CA -0.799 56.564 57.345 0.030 0.000 1.183 44 W CB 0.256 29.710 29.460 -0.010 0.000 1.458 44 W HN 0.753 nan 8.180 nan 0.000 0.574 45 H N 0.183 119.282 119.070 0.048 0.000 2.996 45 H HA 0.781 5.338 4.556 0.000 0.000 0.368 45 H C -1.726 173.628 175.328 0.043 0.000 1.185 45 H CA -0.839 55.086 56.048 -0.205 0.000 1.160 45 H CB 1.481 31.154 29.762 -0.148 0.000 1.820 45 H HN 0.731 nan 8.280 nan 0.000 0.547 46 A N 2.469 125.308 122.820 0.032 0.000 2.330 46 A HA 0.517 4.838 4.320 0.001 0.000 0.327 46 A C -1.137 176.555 177.584 0.179 0.000 1.155 46 A CA -0.710 51.441 52.037 0.191 0.000 0.803 46 A CB 0.825 19.965 19.000 0.233 0.000 1.208 46 A HN 0.768 nan 8.150 nan 0.000 0.477 47 D N 2.051 122.575 120.400 0.206 0.000 2.498 47 D HA 0.744 5.384 4.640 0.001 0.000 0.247 47 D C -0.511 175.823 176.300 0.056 0.000 1.070 47 D CA 0.090 54.129 54.000 0.065 0.000 0.842 47 D CB 1.412 42.292 40.800 0.133 0.000 1.361 47 D HN 0.692 nan 8.370 nan 0.000 0.484 48 W N 0.826 121.976 121.300 -0.249 0.000 2.989 48 W HA 0.582 5.243 4.660 0.000 0.000 0.344 48 W C -2.039 174.015 176.519 -0.775 0.000 1.233 48 W CA -0.912 56.039 57.345 -0.658 0.000 1.187 48 W CB 1.442 30.776 29.460 -0.209 0.000 1.443 48 W HN 0.344 nan 8.180 nan 0.000 0.573 49 Q N 1.057 120.368 119.800 -0.815 0.000 2.313 49 Q HA 0.374 4.715 4.340 0.001 0.000 0.255 49 Q C -2.474 173.156 176.000 -0.616 0.000 0.944 49 Q CA -0.131 55.389 55.803 -0.472 0.000 0.881 49 Q CB 2.372 30.844 28.738 -0.443 0.000 1.375 49 Q HN 0.514 nan 8.270 nan 0.000 0.422 50 W N 1.504 122.884 121.300 0.133 0.000 3.127 50 W HA 0.640 5.300 4.660 0.000 0.000 0.330 50 W C -0.455 176.095 176.519 0.051 0.000 1.187 50 W CA -0.528 56.838 57.345 0.035 0.000 1.198 50 W CB 2.283 31.706 29.460 -0.062 0.000 1.408 50 W HN 0.610 nan 8.180 nan 0.000 0.529 51 S N 1.535 117.407 115.700 0.287 0.000 2.595 51 S HA 0.942 5.412 4.470 0.001 0.000 0.281 51 S C -0.145 174.548 174.600 0.155 0.000 1.117 51 S CA -0.223 58.084 58.200 0.178 0.000 0.873 51 S CB 1.653 64.923 63.200 0.117 0.000 1.108 51 S HN 1.790 nan 8.310 nan 0.000 0.477 52 G N -0.014 108.850 108.800 0.106 0.000 2.781 52 G HA2 0.383 4.343 3.960 0.001 0.000 0.683 52 G HA3 0.383 4.343 3.960 0.001 0.000 0.683 52 G C 0.687 175.618 174.900 0.052 0.000 1.390 52 G CA 0.086 45.230 45.100 0.075 0.000 0.850 52 G HN 2.565 nan 8.290 nan 0.000 0.557 53 G N -0.387 108.432 108.800 0.031 0.000 2.372 53 G HA2 0.013 3.974 3.960 0.001 0.000 0.297 53 G HA3 0.013 3.974 3.960 0.001 0.000 0.297 53 G C 1.054 175.980 174.900 0.043 0.000 1.005 53 G CA 1.425 46.531 45.100 0.010 0.000 1.173 53 G HN 1.943 nan 8.290 nan 0.000 0.511 54 Q N 0.254 120.094 119.800 0.067 0.000 2.124 54 Q HA -0.209 4.132 4.340 0.001 0.000 0.215 54 Q C 1.832 177.931 176.000 0.166 0.000 1.015 54 Q CA 2.505 58.363 55.803 0.092 0.000 0.890 54 Q CB -0.126 28.648 28.738 0.059 0.000 0.966 54 Q HN 0.666 nan 8.270 nan 0.000 0.412 55 N N 0.343 119.144 118.700 0.168 0.000 2.328 55 N HA 0.137 4.878 4.740 0.001 0.000 0.247 55 N C -1.074 174.624 175.510 0.314 0.000 1.165 55 N CA -0.010 53.213 53.050 0.288 0.000 0.873 55 N CB 0.239 38.814 38.487 0.148 0.000 1.125 55 N HN 0.213 nan 8.380 nan 0.000 0.513 56 N N -0.249 118.526 118.700 0.126 0.000 2.417 56 N HA 0.244 4.984 4.740 0.001 0.000 0.274 56 N C -0.504 174.643 175.510 -0.604 0.000 0.987 56 N CA -0.386 52.576 53.050 -0.147 0.000 0.912 56 N CB 2.252 40.650 38.487 -0.148 0.000 1.177 56 N HN -0.191 nan 8.380 nan 0.000 0.490 57 V N 3.464 122.875 119.914 -0.839 0.000 2.585 57 V HA -0.005 4.116 4.120 0.001 0.000 0.296 57 V C 1.253 176.599 176.094 -1.247 0.000 1.035 57 V CA 0.280 61.832 62.300 -1.246 0.000 1.084 57 V CB 0.886 32.239 31.823 -0.783 0.000 0.953 57 V HN 0.679 nan 8.190 nan 0.000 0.483 58 K N 2.695 122.266 120.400 -1.383 0.000 2.323 58 K HA 0.168 4.489 4.320 0.001 0.000 0.197 58 K C 0.646 176.273 176.600 -1.622 0.000 1.043 58 K CA 0.713 56.038 56.287 -1.603 0.000 0.997 58 K CB 0.339 31.428 32.500 -2.352 0.000 0.807 58 K HN 0.885 nan 8.250 nan 0.000 0.497 59 S N -1.258 113.575 115.700 -1.445 0.000 2.669 59 S HA 0.349 4.819 4.470 0.001 0.000 0.266 59 S C -1.813 172.479 174.600 -0.512 0.000 1.149 59 S CA -0.945 56.588 58.200 -1.111 0.000 0.842 59 S CB 0.831 63.638 63.200 -0.655 0.000 1.160 59 S HN 0.085 nan 8.310 nan 0.000 0.487 60 Y N 1.487 121.618 120.300 -0.281 0.000 2.516 60 Y HA 0.410 4.960 4.550 0.000 0.000 0.329 60 Y C -0.708 175.156 175.900 -0.060 0.000 1.095 60 Y CA -0.353 57.700 58.100 -0.078 0.000 1.213 60 Y CB 0.495 39.070 38.460 0.192 0.000 1.109 60 Y HN 0.786 nan 8.280 nan 0.000 0.630 61 Q N 3.162 122.795 119.800 -0.278 0.000 2.300 61 Q HA 0.271 4.612 4.340 0.001 0.000 0.280 61 Q C -0.371 175.352 176.000 -0.462 0.000 1.033 61 Q CA 0.662 56.323 55.803 -0.237 0.000 0.903 61 Q CB 0.571 29.310 28.738 0.001 0.000 1.195 61 Q HN 0.801 nan 8.270 nan 0.000 0.386 62 N N -1.203 117.125 118.700 -0.620 0.000 3.046 62 N HA 0.446 5.186 4.740 0.001 0.000 0.243 62 N C -1.720 173.219 175.510 -0.952 0.000 1.452 62 N CA -0.961 51.614 53.050 -0.793 0.000 0.882 62 N CB 1.286 39.189 38.487 -0.973 0.000 1.425 62 N HN 0.398 nan 8.380 nan 0.000 0.517 63 S N -1.005 114.209 115.700 -0.809 0.000 2.482 63 S HA 0.713 5.184 4.470 0.001 0.000 0.303 63 S C -0.892 173.467 174.600 -0.401 0.000 1.091 63 S CA -0.674 57.145 58.200 -0.634 0.000 1.057 63 S CB 1.368 64.278 63.200 -0.484 0.000 1.031 63 S HN 0.878 nan 8.310 nan 0.000 0.485 64 Q N 1.599 121.401 119.800 0.003 0.000 2.565 64 Q HA 0.715 5.056 4.340 0.001 0.000 0.294 64 Q C -1.074 175.069 176.000 0.238 0.000 1.005 64 Q CA -1.294 54.640 55.803 0.218 0.000 0.771 64 Q CB 1.400 30.237 28.738 0.164 0.000 1.486 64 Q HN 0.874 nan 8.270 nan 0.000 0.422 65 I N -1.422 119.239 120.570 0.152 0.000 2.607 65 I HA 0.852 5.022 4.170 0.001 0.000 0.305 65 I C -0.143 175.974 176.117 0.001 0.000 0.995 65 I CA -1.205 60.014 61.300 -0.134 0.000 1.148 65 I CB 1.713 39.521 38.000 -0.320 0.000 1.323 65 I HN 0.789 nan 8.210 nan 0.000 0.461 66 A N 5.778 128.576 122.820 -0.037 0.000 2.407 66 A HA 0.621 4.941 4.320 0.001 0.000 0.248 66 A C -0.085 177.528 177.584 0.047 0.000 1.082 66 A CA -0.239 51.813 52.037 0.025 0.000 0.785 66 A CB 0.081 19.090 19.000 0.016 0.000 1.020 66 A HN 0.751 nan 8.150 nan 0.000 0.489 67 I N 3.082 123.696 120.570 0.074 0.000 2.782 67 I HA 0.181 4.352 4.170 0.001 0.000 0.279 67 I C -1.941 174.216 176.117 0.065 0.000 1.247 67 I CA -1.141 60.211 61.300 0.086 0.000 1.062 67 I CB 1.566 39.643 38.000 0.127 0.000 1.421 67 I HN 0.474 nan 8.210 nan 0.000 0.558 68 P HA -0.180 nan 4.420 nan 0.000 0.216 68 P C 0.360 177.681 177.300 0.034 0.000 1.150 68 P CA 1.353 64.475 63.100 0.036 0.000 0.843 68 P CB 0.212 31.930 31.700 0.031 0.000 0.787 69 Q N -0.319 119.508 119.800 0.044 0.000 2.320 69 Q HA 0.273 4.614 4.340 0.001 0.000 0.268 69 Q C -0.982 175.061 176.000 0.072 0.000 1.023 69 Q CA -0.912 54.919 55.803 0.045 0.000 0.744 69 Q CB 0.764 29.528 28.738 0.043 0.000 1.246 69 Q HN -0.241 nan 8.270 nan 0.000 0.462 70 K N 2.705 123.148 120.400 0.071 0.000 2.350 70 K HA 0.279 4.599 4.320 0.001 0.000 0.279 70 K C -0.623 176.136 176.600 0.265 0.000 1.027 70 K CA 0.325 56.695 56.287 0.138 0.000 0.969 70 K CB 0.750 33.293 32.500 0.073 0.000 0.954 70 K HN 0.500 nan 8.250 nan 0.000 0.474 71 R N 0.234 120.902 120.500 0.280 0.000 2.795 71 R HA 0.372 4.712 4.340 0.001 0.000 0.275 71 R C -0.555 175.708 176.300 -0.061 0.000 0.981 71 R CA -0.933 55.277 56.100 0.183 0.000 0.917 71 R CB 1.703 32.039 30.300 0.061 0.000 1.202 71 R HN 0.777 nan 8.270 nan 0.000 0.469 72 T N -1.577 112.739 114.554 -0.395 0.000 2.900 72 T HA 0.056 4.406 4.350 0.001 0.000 0.307 72 T C 1.486 175.979 174.700 -0.344 0.000 1.065 72 T CA -0.781 60.957 62.100 -0.604 0.000 1.105 72 T CB 0.876 69.384 68.868 -0.600 0.000 0.979 72 T HN 0.225 nan 8.240 nan 0.000 0.544 73 V N 2.066 121.751 119.914 -0.381 0.000 2.332 73 V HA -0.197 3.923 4.120 0.001 0.000 0.248 73 V C 2.756 178.712 176.094 -0.230 0.000 1.055 73 V CA 1.979 64.051 62.300 -0.381 0.000 1.038 73 V CB -0.960 30.566 31.823 -0.496 0.000 0.651 73 V HN 0.829 nan 8.190 nan 0.000 0.450 74 N N 0.582 119.161 118.700 -0.202 0.000 2.244 74 N HA -0.120 4.620 4.740 0.001 0.000 0.183 74 N C 2.142 177.589 175.510 -0.104 0.000 1.016 74 N CA 1.738 54.709 53.050 -0.131 0.000 0.866 74 N CB -0.319 38.091 38.487 -0.127 0.000 0.980 74 N HN 0.673 nan 8.380 nan 0.000 0.430 75 S N 0.100 115.727 115.700 -0.122 0.000 2.423 75 S HA 0.012 4.482 4.470 0.001 0.000 0.231 75 S C 1.011 175.578 174.600 -0.054 0.000 1.014 75 S CA 0.165 58.316 58.200 -0.080 0.000 0.965 75 S CB -0.317 62.835 63.200 -0.080 0.000 0.785 75 S HN 0.172 nan 8.310 nan 0.000 0.495 76 I N 3.161 123.691 120.570 -0.066 0.000 2.471 76 I HA 0.080 4.251 4.170 0.001 0.000 0.286 76 I C 1.540 177.648 176.117 -0.016 0.000 1.079 76 I CA -0.119 61.161 61.300 -0.033 0.000 1.398 76 I CB 1.332 39.307 38.000 -0.043 0.000 1.403 76 I HN 0.372 nan 8.210 nan 0.000 0.530 77 S N 3.405 119.106 115.700 0.002 0.000 2.439 77 S HA 0.061 4.531 4.470 0.001 0.000 0.224 77 S C 0.624 175.238 174.600 0.022 0.000 1.029 77 S CA 0.299 58.504 58.200 0.007 0.000 0.946 77 S CB 0.094 63.298 63.200 0.007 0.000 0.797 77 S HN 0.727 nan 8.310 nan 0.000 0.504 78 S N -0.189 115.534 115.700 0.038 0.000 2.547 78 S HA 0.686 5.156 4.470 0.001 0.000 0.270 78 S C -0.998 173.656 174.600 0.089 0.000 1.150 78 S CA -0.979 57.254 58.200 0.055 0.000 0.850 78 S CB 1.276 64.502 63.200 0.044 0.000 1.118 78 S HN 0.226 nan 8.310 nan 0.000 0.461 79 M N 2.101 121.770 119.600 0.116 0.000 3.287 79 M HA 0.314 4.795 4.480 0.001 0.000 0.336 79 M C -2.766 173.678 176.300 0.239 0.000 1.573 79 M CA -1.506 53.917 55.300 0.205 0.000 0.609 79 M CB 1.605 34.281 32.600 0.126 0.000 1.421 79 M HN 0.485 nan 8.290 nan 0.000 0.476 80 P HA 0.081 nan 4.420 nan 0.000 0.268 80 P C -0.204 177.154 177.300 0.096 0.000 1.208 80 P CA 0.604 63.762 63.100 0.096 0.000 0.777 80 P CB 1.278 33.003 31.700 0.041 0.000 0.875 81 T N 0.069 114.660 114.554 0.063 0.000 2.886 81 T HA 0.544 4.894 4.350 0.001 0.000 0.330 81 T C -1.423 173.303 174.700 0.043 0.000 1.488 81 T CA -0.393 61.721 62.100 0.025 0.000 1.054 81 T CB 1.101 70.108 68.868 0.232 0.000 1.348 81 T HN 0.642 nan 8.240 nan 0.000 0.489 82 T N 0.465 115.016 114.554 -0.004 0.000 2.909 82 T HA 0.893 5.243 4.350 0.001 0.000 0.299 82 T C -0.828 173.966 174.700 0.157 0.000 1.073 82 T CA -0.623 61.520 62.100 0.072 0.000 0.999 82 T CB 1.721 70.592 68.868 0.004 0.000 1.098 82 T HN 1.226 nan 8.240 nan 0.000 0.477 83 A N 1.245 124.240 122.820 0.291 0.000 2.459 83 A HA 0.797 5.117 4.320 0.001 0.000 0.296 83 A C -0.471 177.310 177.584 0.328 0.000 1.039 83 A CA -0.792 51.428 52.037 0.305 0.000 0.698 83 A CB 1.817 20.918 19.000 0.168 0.000 1.261 83 A HN 1.067 nan 8.150 nan 0.000 0.405 84 S N 3.902 119.777 115.700 0.291 0.000 2.707 84 S HA 0.812 5.282 4.470 0.001 0.000 0.312 84 S C -0.950 173.801 174.600 0.252 0.000 1.116 84 S CA -0.429 57.877 58.200 0.177 0.000 1.078 84 S CB 0.303 63.563 63.200 0.101 0.000 0.997 84 S HN 1.208 nan 8.310 nan 0.000 0.477 85 W N 2.486 123.854 121.300 0.112 0.000 3.042 85 W HA 0.771 5.431 4.660 0.000 0.000 0.342 85 W C -1.375 175.175 176.519 0.050 0.000 1.240 85 W CA -0.987 56.391 57.345 0.055 0.000 1.166 85 W CB 0.638 30.156 29.460 0.096 0.000 1.469 85 W HN 0.717 nan 8.180 nan 0.000 0.579 86 S N -0.055 115.831 115.700 0.310 0.000 2.550 86 S HA 0.679 5.149 4.470 0.001 0.000 0.270 86 S C -2.183 172.613 174.600 0.327 0.000 1.145 86 S CA -0.716 57.600 58.200 0.192 0.000 0.852 86 S CB 2.831 66.051 63.200 0.033 0.000 1.119 86 S HN 0.584 nan 8.310 nan 0.000 0.465 87 Y N 1.114 121.589 120.300 0.292 0.000 2.446 87 Y HA 0.673 5.223 4.550 0.001 0.000 0.345 87 Y C 0.069 175.964 175.900 -0.009 0.000 0.984 87 Y CA -0.221 57.935 58.100 0.093 0.000 1.058 87 Y CB 2.205 40.620 38.460 -0.074 0.000 1.220 87 Y HN 1.141 nan 8.280 nan 0.000 0.455 88 S N 2.443 118.286 115.700 0.239 0.000 2.595 88 S HA 1.001 5.471 4.470 0.001 0.000 0.281 88 S C -0.481 174.118 174.600 -0.003 0.000 1.117 88 S CA -0.108 58.137 58.200 0.075 0.000 0.873 88 S CB 2.251 65.453 63.200 0.005 0.000 1.108 88 S HN 1.323 nan 8.310 nan 0.000 0.477 89 G N 0.512 109.271 108.800 -0.069 0.000 2.339 89 G HA2 0.449 4.410 3.960 0.001 0.000 0.275 89 G HA3 0.449 4.410 3.960 0.001 0.000 0.275 89 G C -1.034 173.800 174.900 -0.111 0.000 1.323 89 G CA -0.132 44.874 45.100 -0.157 0.000 0.927 89 G HN 2.065 nan 8.290 nan 0.000 0.486 90 S N -0.540 115.081 115.700 -0.131 0.000 2.571 90 S HA 0.594 5.065 4.470 0.001 0.000 0.284 90 S C -0.043 174.535 174.600 -0.036 0.000 1.128 90 S CA 0.060 58.223 58.200 -0.063 0.000 0.970 90 S CB 1.798 64.966 63.200 -0.052 0.000 1.039 90 S HN 1.634 nan 8.310 nan 0.000 0.485 91 N N 1.072 119.776 118.700 0.006 0.000 2.714 91 N HA -0.138 4.603 4.740 0.001 0.000 0.253 91 N C -0.718 174.833 175.510 0.067 0.000 1.024 91 N CA 0.773 53.846 53.050 0.039 0.000 0.726 91 N CB -1.308 37.203 38.487 0.041 0.000 0.908 91 N HN 0.829 nan 8.380 nan 0.000 0.542 92 I N 0.842 121.441 120.570 0.048 0.000 2.505 92 I HA 0.017 4.187 4.170 0.001 0.000 0.287 92 I C 0.968 177.156 176.117 0.117 0.000 1.104 92 I CA 0.393 61.728 61.300 0.059 0.000 1.387 92 I CB 0.349 38.220 38.000 -0.216 0.000 1.404 92 I HN -0.120 nan 8.210 nan 0.000 0.528 93 R N 6.167 126.768 120.500 0.167 0.000 2.402 93 R HA 0.747 5.087 4.340 0.001 0.000 0.290 93 R C -0.819 175.533 176.300 0.086 0.000 1.321 93 R CA -0.355 55.788 56.100 0.072 0.000 1.283 93 R CB 1.445 31.767 30.300 0.037 0.000 1.111 93 R HN 0.778 nan 8.270 nan 0.000 0.578 94 A N 2.042 124.887 122.820 0.042 0.000 2.586 94 A HA 0.491 4.811 4.320 0.001 0.000 0.290 94 A C -1.549 176.021 177.584 -0.023 0.000 1.086 94 A CA -1.029 51.015 52.037 0.013 0.000 0.665 94 A CB 1.459 20.394 19.000 -0.109 0.000 1.279 94 A HN 0.627 nan 8.150 nan 0.000 0.423 95 N N -1.151 117.464 118.700 -0.142 0.000 2.653 95 N HA 0.724 5.465 4.740 0.001 0.000 0.294 95 N C -1.420 173.940 175.510 -0.251 0.000 1.305 95 N CA -0.762 52.136 53.050 -0.253 0.000 0.827 95 N CB 1.572 39.513 38.487 -0.909 0.000 1.415 95 N HN 0.585 nan 8.380 nan 0.000 0.546 96 V N -0.928 118.791 119.914 -0.326 0.000 2.482 96 V HA 0.881 5.002 4.120 0.001 0.000 0.295 96 V C -0.768 175.071 176.094 -0.424 0.000 1.026 96 V CA -0.462 61.499 62.300 -0.564 0.000 0.856 96 V CB 0.294 31.511 31.823 -1.009 0.000 1.001 96 V HN 1.143 nan 8.190 nan 0.000 0.424 97 A N 3.911 126.435 122.820 -0.495 0.000 2.612 97 A HA 0.843 5.163 4.320 0.001 0.000 0.293 97 A C -1.718 175.837 177.584 -0.048 0.000 1.075 97 A CA -0.567 51.370 52.037 -0.166 0.000 0.680 97 A CB 1.163 19.983 19.000 -0.300 0.000 1.279 97 A HN 0.567 nan 8.150 nan 0.000 0.411 98 Y N 0.459 120.892 120.300 0.222 0.000 2.300 98 Y HA 0.499 5.049 4.550 0.001 0.000 0.328 98 Y C 0.310 176.275 175.900 0.108 0.000 1.270 98 Y CA 0.871 59.155 58.100 0.307 0.000 1.352 98 Y CB 1.089 39.706 38.460 0.263 0.000 1.286 98 Y HN 0.716 nan 8.280 nan 0.000 0.536 99 D N 1.425 121.983 120.400 0.264 0.000 2.891 99 D HA 0.514 5.154 4.640 0.001 0.000 0.224 99 D C -2.028 174.263 176.300 -0.015 0.000 1.321 99 D CA -0.335 53.637 54.000 -0.047 0.000 0.929 99 D CB 0.885 41.492 40.800 -0.321 0.000 1.551 99 D HN 0.288 nan 8.370 nan 0.000 0.574 100 L N 3.085 124.195 121.223 -0.189 0.000 2.422 100 L HA 0.631 4.971 4.340 0.001 0.000 0.264 100 L C -0.935 175.802 176.870 -0.222 0.000 0.984 100 L CA -0.589 54.213 54.840 -0.064 0.000 0.819 100 L CB 1.676 43.769 42.059 0.055 0.000 1.330 100 L HN 0.293 nan 8.230 nan 0.000 0.410 101 F N 0.008 120.061 119.950 0.173 0.000 2.492 101 F HA 0.822 5.350 4.527 0.000 0.000 0.327 101 F C 0.453 176.346 175.800 0.155 0.000 1.079 101 F CA -0.511 57.573 58.000 0.141 0.000 0.967 101 F CB 2.486 41.528 39.000 0.070 0.000 1.169 101 F HN 0.491 nan 8.300 nan 0.000 0.472 102 T N -0.033 114.739 114.554 0.362 0.000 2.903 102 T HA 0.930 5.280 4.350 0.001 0.000 0.299 102 T C -1.078 173.733 174.700 0.184 0.000 1.093 102 T CA -0.784 61.475 62.100 0.265 0.000 1.002 102 T CB 1.887 70.936 68.868 0.302 0.000 1.127 102 T HN 1.021 nan 8.240 nan 0.000 0.488 103 A N 0.692 123.585 122.820 0.121 0.000 2.606 103 A HA 0.895 5.215 4.320 0.001 0.000 0.293 103 A C 0.942 178.634 177.584 0.181 0.000 1.082 103 A CA -0.434 51.632 52.037 0.049 0.000 0.685 103 A CB 0.765 19.601 19.000 -0.274 0.000 1.284 103 A HN 1.592 nan 8.150 nan 0.000 0.408 104 A N 0.560 123.481 122.820 0.168 0.000 2.014 104 A HA 0.039 4.359 4.320 0.001 0.000 0.218 104 A C 0.963 178.685 177.584 0.230 0.000 1.163 104 A CA 1.329 53.490 52.037 0.207 0.000 0.652 104 A CB -0.349 18.730 19.000 0.131 0.000 0.808 104 A HN 0.720 nan 8.150 nan 0.000 0.449 105 N N 0.553 119.338 118.700 0.142 0.000 2.406 105 N HA 0.153 4.894 4.740 0.001 0.000 0.251 105 N C -1.874 173.579 175.510 -0.094 0.000 1.069 105 N CA -1.995 51.074 53.050 0.031 0.000 0.947 105 N CB 1.432 39.963 38.487 0.073 0.000 1.111 105 N HN 0.083 nan 8.380 nan 0.000 0.497 106 P HA -0.071 nan 4.420 nan 0.000 0.222 106 P C -0.013 177.128 177.300 -0.264 0.000 1.147 106 P CA 1.008 63.686 63.100 -0.703 0.000 0.790 106 P CB 0.490 31.439 31.700 -1.252 0.000 0.780 107 N N -1.001 117.598 118.700 -0.169 0.000 2.276 107 N HA -0.009 4.731 4.740 0.001 0.000 0.212 107 N C 0.707 176.176 175.510 -0.068 0.000 1.127 107 N CA -0.055 52.933 53.050 -0.103 0.000 0.834 107 N CB -0.627 37.797 38.487 -0.105 0.000 1.014 107 N HN 0.340 nan 8.380 nan 0.000 0.491 108 H N 1.619 120.614 119.070 -0.125 0.000 2.852 108 H HA 0.015 4.571 4.556 0.000 0.000 0.362 108 H C 0.420 175.627 175.328 -0.202 0.000 1.122 108 H CA -0.007 55.961 56.048 -0.133 0.000 1.419 108 H CB 1.326 31.036 29.762 -0.086 0.000 1.401 108 H HN -0.100 nan 8.280 nan 0.000 0.609 109 V N 2.687 122.385 119.914 -0.360 0.000 2.763 109 V HA -0.010 4.110 4.120 0.001 0.000 0.306 109 V C 1.438 177.299 176.094 -0.388 0.000 1.059 109 V CA 0.358 62.360 62.300 -0.496 0.000 1.138 109 V CB 0.354 31.605 31.823 -0.952 0.000 0.940 109 V HN 0.918 nan 8.190 nan 0.000 0.489 110 T N 0.552 114.875 114.554 -0.385 0.000 3.148 110 T HA 0.034 4.384 4.350 0.001 0.000 0.253 110 T C 0.814 175.388 174.700 -0.210 0.000 1.134 110 T CA 1.071 63.074 62.100 -0.163 0.000 1.051 110 T CB -0.739 68.140 68.868 0.018 0.000 0.959 110 T HN 1.069 nan 8.240 nan 0.000 0.525 111 Y N 1.319 121.464 120.300 -0.260 0.000 2.607 111 Y HA 0.651 5.201 4.550 0.001 0.000 0.266 111 Y C 0.439 175.608 175.900 -1.219 0.000 1.178 111 Y CA -1.209 56.575 58.100 -0.527 0.000 1.226 111 Y CB -0.526 37.784 38.460 -0.251 0.000 1.144 111 Y HN 0.413 nan 8.280 nan 0.000 0.528 112 S N -1.652 113.289 115.700 -1.265 0.000 2.683 112 S HA 0.919 5.389 4.470 0.001 0.000 0.269 112 S C -0.348 173.971 174.600 -0.469 0.000 1.165 112 S CA -0.349 57.249 58.200 -1.003 0.000 0.840 112 S CB 1.493 64.516 63.200 -0.295 0.000 1.169 112 S HN 1.005 nan 8.310 nan 0.000 0.490 113 G N -0.238 108.447 108.800 -0.192 0.000 2.325 113 G HA2 0.427 4.387 3.960 0.001 0.000 0.295 113 G HA3 0.427 4.387 3.960 0.001 0.000 0.295 113 G C -1.069 173.749 174.900 -0.136 0.000 1.274 113 G CA -0.112 44.731 45.100 -0.428 0.000 0.857 113 G HN 0.526 nan 8.290 nan 0.000 0.499 114 D N -0.899 119.452 120.400 -0.082 0.000 2.183 114 D HA 0.122 4.762 4.640 0.001 0.000 0.203 114 D C -0.050 176.148 176.300 -0.170 0.000 0.969 114 D CA 1.620 55.591 54.000 -0.049 0.000 0.842 114 D CB 0.122 40.978 40.800 0.093 0.000 0.957 114 D HN 0.264 nan 8.370 nan 0.000 0.484 115 Y N -0.628 119.776 120.300 0.173 0.000 2.581 115 Y HA 0.377 4.927 4.550 0.001 0.000 0.345 115 Y C -0.237 175.806 175.900 0.237 0.000 1.036 115 Y CA -1.157 57.083 58.100 0.234 0.000 1.042 115 Y CB 1.951 40.643 38.460 0.387 0.000 1.289 115 Y HN -0.355 nan 8.280 nan 0.000 0.471 116 E N 1.978 122.371 120.200 0.322 0.000 2.263 116 E HA 0.527 4.878 4.350 0.001 0.000 0.268 116 E C -2.229 174.408 176.600 0.062 0.000 0.884 116 E CA -0.935 55.494 56.400 0.049 0.000 0.766 116 E CB 1.765 31.429 29.700 -0.059 0.000 1.196 116 E HN 0.549 nan 8.360 nan 0.000 0.416 117 L N 5.372 126.568 121.223 -0.046 0.000 2.305 117 L HA 0.560 4.900 4.340 0.001 0.000 0.284 117 L C -1.426 175.385 176.870 -0.098 0.000 1.013 117 L CA -0.223 54.585 54.840 -0.053 0.000 0.819 117 L CB 1.195 43.087 42.059 -0.279 0.000 1.227 117 L HN 0.697 nan 8.230 nan 0.000 0.417 118 M N 6.146 125.761 119.600 0.025 0.000 2.535 118 M HA 0.540 5.021 4.480 0.001 0.000 0.314 118 M C -1.101 175.284 176.300 0.142 0.000 1.153 118 M CA -0.481 54.889 55.300 0.117 0.000 0.924 118 M CB 2.434 35.219 32.600 0.308 0.000 1.710 118 M HN 0.462 nan 8.290 nan 0.000 0.451 119 I N 1.711 122.391 120.570 0.185 0.000 2.493 119 I HA 0.232 4.402 4.170 0.001 0.000 0.279 119 I C -1.550 174.841 176.117 0.457 0.000 1.045 119 I CA -0.398 60.933 61.300 0.051 0.000 1.106 119 I CB 1.118 38.798 38.000 -0.534 0.000 1.216 119 I HN 0.624 nan 8.210 nan 0.000 0.459 120 W N 6.902 128.323 121.300 0.201 0.000 2.507 120 W HA 0.320 4.980 4.660 0.000 0.000 0.334 120 W C 0.967 177.712 176.519 0.376 0.000 1.165 120 W CA -0.652 56.835 57.345 0.237 0.000 1.460 120 W CB 0.223 29.790 29.460 0.178 0.000 1.404 120 W HN 0.498 nan 8.180 nan 0.000 0.435 121 L N 2.649 124.202 121.223 0.550 0.000 2.240 121 L HA 0.152 4.493 4.340 0.001 0.000 0.211 121 L C 1.361 178.605 176.870 0.623 0.000 1.106 121 L CA 0.729 55.932 54.840 0.605 0.000 0.793 121 L CB -0.497 41.990 42.059 0.714 0.000 0.927 121 L HN 0.420 nan 8.230 nan 0.000 0.446 122 G N -0.106 108.969 108.800 0.459 0.000 2.612 122 G HA2 0.518 4.478 3.960 0.001 0.000 0.298 122 G HA3 0.518 4.478 3.960 0.001 0.000 0.298 122 G C -1.432 173.691 174.900 0.371 0.000 1.336 122 G CA -0.327 45.066 45.100 0.488 0.000 0.953 122 G HN -0.134 nan 8.290 nan 0.000 0.482 123 K N 1.099 121.693 120.400 0.323 0.000 2.652 123 K HA 0.435 4.755 4.320 0.001 0.000 0.249 123 K C -1.887 174.765 176.600 0.088 0.000 0.986 123 K CA -0.671 55.784 56.287 0.279 0.000 0.867 123 K CB 1.457 34.161 32.500 0.341 0.000 1.201 123 K HN 0.458 nan 8.250 nan 0.000 0.450 124 Y N 1.869 122.185 120.300 0.026 0.000 2.352 124 Y HA 0.564 5.115 4.550 0.000 0.000 0.339 124 Y C 0.865 176.738 175.900 -0.046 0.000 0.992 124 Y CA 0.597 58.685 58.100 -0.020 0.000 1.100 124 Y CB 2.192 40.586 38.460 -0.110 0.000 1.192 124 Y HN 0.918 nan 8.280 nan 0.000 0.458 125 G N 2.544 111.388 108.800 0.072 0.000 2.681 125 G HA2 -0.233 3.727 3.960 0.001 0.000 0.220 125 G HA3 -0.233 3.727 3.960 0.001 0.000 0.220 125 G C -0.478 174.405 174.900 -0.029 0.000 1.353 125 G CA -0.211 44.898 45.100 0.016 0.000 0.872 125 G HN 0.812 nan 8.290 nan 0.000 0.557 126 D N -0.070 120.293 120.400 -0.061 0.000 2.561 126 D HA 0.283 4.923 4.640 0.001 0.000 0.232 126 D C 1.410 177.627 176.300 -0.138 0.000 1.198 126 D CA 0.137 54.095 54.000 -0.070 0.000 0.826 126 D CB -0.685 40.087 40.800 -0.048 0.000 0.992 126 D HN 1.039 nan 8.370 nan 0.000 0.490 127 I N -2.597 117.840 120.570 -0.223 0.000 2.882 127 I HA 0.604 4.775 4.170 0.001 0.000 0.286 127 I C 0.441 176.454 176.117 -0.174 0.000 1.139 127 I CA -0.718 60.331 61.300 -0.417 0.000 1.379 127 I CB 1.086 38.599 38.000 -0.811 0.000 1.410 127 I HN -0.024 nan 8.210 nan 0.000 0.594 128 G N 3.659 112.370 108.800 -0.148 0.000 2.542 128 G HA2 0.685 4.645 3.960 0.001 0.000 0.311 128 G HA3 0.685 4.645 3.960 0.001 0.000 0.311 128 G C -2.819 172.036 174.900 -0.074 0.000 1.298 128 G CA -1.329 43.700 45.100 -0.119 0.000 0.973 128 G HN 0.520 nan 8.290 nan 0.000 0.487 129 P HA 0.292 nan 4.420 nan 0.000 0.275 129 P C 0.160 177.347 177.300 -0.188 0.000 1.270 129 P CA -0.588 62.214 63.100 -0.496 0.000 0.791 129 P CB 0.806 31.692 31.700 -1.357 0.000 1.089 130 I N -0.062 120.463 120.570 -0.075 0.000 2.588 130 I HA 0.304 4.474 4.170 0.001 0.000 0.283 130 I C 1.358 177.453 176.117 -0.037 0.000 1.119 130 I CA 0.782 62.068 61.300 -0.025 0.000 1.419 130 I CB -0.478 37.510 38.000 -0.021 0.000 1.394 130 I HN 0.671 nan 8.210 nan 0.000 0.562 131 G N 5.018 113.809 108.800 -0.015 0.000 2.512 131 G HA2 -0.192 3.769 3.960 0.001 0.000 0.240 131 G HA3 -0.192 3.769 3.960 0.001 0.000 0.240 131 G C -0.373 174.592 174.900 0.109 0.000 1.246 131 G CA -0.107 44.989 45.100 -0.007 0.000 0.919 131 G HN 0.997 nan 8.290 nan 0.000 0.577 132 S N -1.572 114.186 115.700 0.098 0.000 2.632 132 S HA 0.765 5.235 4.470 0.001 0.000 0.289 132 S C -0.040 174.458 174.600 -0.170 0.000 1.115 132 S CA 0.660 58.900 58.200 0.067 0.000 0.889 132 S CB 1.815 65.023 63.200 0.014 0.000 1.116 132 S HN 2.175 nan 8.310 nan 0.000 0.486 133 S N -0.095 115.302 115.700 -0.504 0.000 2.549 133 S HA 0.145 4.615 4.470 0.001 0.000 0.286 133 S C 0.410 174.808 174.600 -0.336 0.000 1.314 133 S CA 0.015 57.739 58.200 -0.794 0.000 1.062 133 S CB 0.493 63.272 63.200 -0.701 0.000 0.865 133 S HN 0.759 nan 8.310 nan 0.000 0.498 134 Q N 2.550 122.182 119.800 -0.280 0.000 2.179 134 Q HA 0.414 4.754 4.340 0.001 0.000 0.213 134 Q C 0.607 176.551 176.000 -0.092 0.000 0.833 134 Q CA 0.653 56.390 55.803 -0.111 0.000 0.990 134 Q CB 0.525 29.243 28.738 -0.034 0.000 1.132 134 Q HN 1.116 nan 8.270 nan 0.000 0.493 135 G N -0.719 107.995 108.800 -0.144 0.000 2.660 135 G HA2 -0.202 3.758 3.960 0.001 0.000 0.247 135 G HA3 -0.202 3.758 3.960 0.001 0.000 0.247 135 G C -0.548 174.317 174.900 -0.058 0.000 1.328 135 G CA -0.548 44.502 45.100 -0.084 0.000 0.884 135 G HN 0.077 nan 8.290 nan 0.000 0.531 136 T N 0.607 115.151 114.554 -0.017 0.000 2.856 136 T HA 0.605 4.955 4.350 0.001 0.000 0.292 136 T C 0.614 175.332 174.700 0.030 0.000 0.980 136 T CA 0.377 62.487 62.100 0.016 0.000 1.091 136 T CB 1.156 70.033 68.868 0.016 0.000 0.936 136 T HN 1.871 nan 8.240 nan 0.000 0.503 137 V N 1.176 121.120 119.914 0.050 0.000 2.962 137 V HA 0.708 4.828 4.120 0.001 0.000 0.313 137 V C -0.653 175.485 176.094 0.073 0.000 1.099 137 V CA -1.208 61.084 62.300 -0.013 0.000 0.971 137 V CB 2.290 33.941 31.823 -0.286 0.000 1.028 137 V HN 0.744 nan 8.190 nan 0.000 0.430 138 N N 2.049 120.759 118.700 0.018 0.000 2.419 138 N HA 0.616 5.356 4.740 0.001 0.000 0.277 138 N C -1.450 174.061 175.510 0.001 0.000 1.006 138 N CA -0.183 52.911 53.050 0.073 0.000 0.923 138 N CB 1.794 40.310 38.487 0.048 0.000 1.140 138 N HN 0.720 nan 8.380 nan 0.000 0.488 139 V N 1.945 121.909 119.914 0.085 0.000 2.524 139 V HA 0.482 4.602 4.120 0.001 0.000 0.297 139 V C 0.885 176.941 176.094 -0.063 0.000 1.035 139 V CA -0.350 61.803 62.300 -0.245 0.000 0.867 139 V CB 1.165 32.364 31.823 -1.039 0.000 1.004 139 V HN 0.881 nan 8.190 nan 0.000 0.426 140 G N 3.314 112.054 108.800 -0.101 0.000 2.198 140 G HA2 0.070 4.031 3.960 0.001 0.000 0.260 140 G HA3 0.070 4.031 3.960 0.001 0.000 0.260 140 G C 1.188 176.129 174.900 0.069 0.000 1.025 140 G CA 0.795 45.892 45.100 -0.004 0.000 0.769 140 G HN 2.430 nan 8.290 nan 0.000 0.507 141 G N -1.675 107.159 108.800 0.055 0.000 2.179 141 G HA2 -0.203 3.757 3.960 0.001 0.000 0.260 141 G HA3 -0.203 3.757 3.960 0.001 0.000 0.260 141 G C 0.186 175.116 174.900 0.050 0.000 0.977 141 G CA 1.439 46.567 45.100 0.047 0.000 0.641 141 G HN 1.571 nan 8.290 nan 0.000 0.533 142 Q N 0.319 120.179 119.800 0.099 0.000 2.342 142 Q HA 0.670 5.010 4.340 0.001 0.000 0.267 142 Q C -0.396 175.503 176.000 -0.169 0.000 1.038 142 Q CA -0.494 55.278 55.803 -0.051 0.000 0.832 142 Q CB 1.379 30.078 28.738 -0.064 0.000 1.323 142 Q HN 0.192 nan 8.270 nan 0.000 0.448 143 S N 2.561 118.082 115.700 -0.299 0.000 2.537 143 S HA 0.487 4.958 4.470 0.001 0.000 0.275 143 S C -1.425 172.936 174.600 -0.398 0.000 1.272 143 S CA -0.412 57.672 58.200 -0.194 0.000 1.050 143 S CB 0.278 63.418 63.200 -0.100 0.000 0.961 143 S HN 0.428 nan 8.310 nan 0.000 0.496 144 W N 0.390 121.748 121.300 0.096 0.000 2.950 144 W HA 0.420 5.080 4.660 0.000 0.000 0.340 144 W C -0.342 176.218 176.519 0.069 0.000 1.139 144 W CA -0.831 56.605 57.345 0.151 0.000 1.188 144 W CB 0.856 30.512 29.460 0.327 0.000 1.426 144 W HN 0.276 nan 8.180 nan 0.000 0.531 145 T N 3.478 118.205 114.554 0.289 0.000 2.733 145 T HA 0.352 4.703 4.350 0.001 0.000 0.294 145 T C -0.856 173.892 174.700 0.079 0.000 0.956 145 T CA -0.388 61.783 62.100 0.117 0.000 0.987 145 T CB 0.164 69.102 68.868 0.118 0.000 0.920 145 T HN 0.248 nan 8.240 nan 0.000 0.470 146 L N 5.621 126.786 121.223 -0.096 0.000 2.265 146 L HA 0.499 4.839 4.340 0.001 0.000 0.288 146 L C -1.340 175.397 176.870 -0.221 0.000 1.058 146 L CA -0.401 54.296 54.840 -0.238 0.000 0.809 146 L CB -0.032 41.801 42.059 -0.377 0.000 1.179 146 L HN 0.507 nan 8.230 nan 0.000 0.429 147 Y N 4.949 125.126 120.300 -0.206 0.000 2.420 147 Y HA 0.528 5.078 4.550 0.000 0.000 0.334 147 Y C -0.841 175.015 175.900 -0.074 0.000 1.094 147 Y CA -0.146 57.870 58.100 -0.140 0.000 1.126 147 Y CB 1.632 39.959 38.460 -0.222 0.000 1.217 147 Y HN 0.575 nan 8.280 nan 0.000 0.462 148 Y N 0.947 121.201 120.300 -0.076 0.000 2.470 148 Y HA 0.773 5.324 4.550 0.001 0.000 0.341 148 Y C -0.558 175.243 175.900 -0.165 0.000 1.021 148 Y CA -0.880 57.064 58.100 -0.260 0.000 1.025 148 Y CB 1.841 40.110 38.460 -0.318 0.000 1.266 148 Y HN 0.713 nan 8.280 nan 0.000 0.448 149 G N 2.775 110.974 108.800 -1.001 0.000 2.430 149 G HA2 0.365 4.325 3.960 0.001 0.000 0.300 149 G HA3 0.365 4.325 3.960 0.001 0.000 0.300 149 G C -2.622 171.887 174.900 -0.652 0.000 1.330 149 G CA -0.864 43.816 45.100 -0.701 0.000 0.813 149 G HN 0.437 nan 8.290 nan 0.000 0.487 150 Y N 0.084 120.166 120.300 -0.363 0.000 2.409 150 Y HA 0.577 5.127 4.550 0.001 0.000 0.339 150 Y C 0.471 176.291 175.900 -0.133 0.000 1.033 150 Y CA -0.740 57.220 58.100 -0.234 0.000 1.094 150 Y CB 2.330 40.681 38.460 -0.181 0.000 1.210 150 Y HN 0.520 nan 8.280 nan 0.000 0.456 151 N N 2.094 120.821 118.700 0.044 0.000 2.696 151 N HA 0.433 5.174 4.740 0.001 0.000 0.246 151 N C 0.336 175.880 175.510 0.056 0.000 1.057 151 N CA 0.425 53.495 53.050 0.034 0.000 0.867 151 N CB 0.254 38.748 38.487 0.010 0.000 1.141 151 N HN 0.955 nan 8.380 nan 0.000 0.517 152 G N 2.376 111.214 108.800 0.064 0.000 2.561 152 G HA2 -0.388 3.572 3.960 0.001 0.000 0.289 152 G HA3 -0.388 3.572 3.960 0.001 0.000 0.289 152 G C 0.713 175.679 174.900 0.110 0.000 1.169 152 G CA 0.294 45.425 45.100 0.052 0.000 0.980 152 G HN 0.747 nan 8.290 nan 0.000 0.550 153 A N -0.210 122.666 122.820 0.093 0.000 2.178 153 A HA 0.610 4.930 4.320 0.001 0.000 0.211 153 A C 1.472 179.141 177.584 0.141 0.000 1.157 153 A CA 1.555 53.673 52.037 0.134 0.000 0.780 153 A CB -0.091 18.951 19.000 0.069 0.000 0.828 153 A HN 1.053 nan 8.150 nan 0.000 0.476 154 M N 1.017 120.653 119.600 0.061 0.000 2.185 154 M HA 0.195 4.676 4.480 0.001 0.000 0.357 154 M C -0.653 175.501 176.300 -0.244 0.000 1.260 154 M CA 0.000 55.266 55.300 -0.057 0.000 1.124 154 M CB 0.646 33.255 32.600 0.014 0.000 1.600 154 M HN 0.322 nan 8.290 nan 0.000 0.467 155 Q N 3.518 123.054 119.800 -0.440 0.000 2.274 155 Q HA 0.440 4.781 4.340 0.001 0.000 0.256 155 Q C -1.295 174.569 176.000 -0.227 0.000 0.927 155 Q CA -0.575 54.857 55.803 -0.618 0.000 0.939 155 Q CB 1.679 30.061 28.738 -0.593 0.000 1.201 155 Q HN 0.549 nan 8.270 nan 0.000 0.426 156 V N 3.894 123.622 119.914 -0.312 0.000 2.384 156 V HA 0.292 4.413 4.120 0.001 0.000 0.287 156 V C -1.071 174.943 176.094 -0.132 0.000 1.020 156 V CA -0.746 61.486 62.300 -0.114 0.000 0.850 156 V CB 0.568 32.335 31.823 -0.093 0.000 0.987 156 V HN 0.666 nan 8.190 nan 0.000 0.436 157 Y N 2.244 122.604 120.300 0.101 0.000 2.342 157 Y HA 0.491 5.041 4.550 0.001 0.000 0.338 157 Y C 0.683 176.573 175.900 -0.016 0.000 0.965 157 Y CA -0.203 57.937 58.100 0.066 0.000 1.159 157 Y CB 1.939 40.452 38.460 0.090 0.000 1.157 157 Y HN 0.574 nan 8.280 nan 0.000 0.486 158 S N 4.791 120.505 115.700 0.025 0.000 2.566 158 S HA 0.427 4.898 4.470 0.001 0.000 0.324 158 S C -1.037 173.477 174.600 -0.144 0.000 1.081 158 S CA -0.679 57.478 58.200 -0.072 0.000 1.105 158 S CB 0.067 63.072 63.200 -0.325 0.000 0.981 158 S HN 0.375 nan 8.310 nan 0.000 0.464 159 F N 2.456 122.368 119.950 -0.063 0.000 2.375 159 F HA 0.338 4.865 4.527 0.001 0.000 0.362 159 F C 0.197 176.106 175.800 0.181 0.000 1.129 159 F CA -0.730 57.281 58.000 0.020 0.000 1.154 159 F CB 0.598 39.447 39.000 -0.251 0.000 1.205 159 F HN 0.193 nan 8.300 nan 0.000 0.513 160 V N 4.042 124.181 119.914 0.375 0.000 2.370 160 V HA 0.586 4.706 4.120 0.001 0.000 0.279 160 V C 0.469 176.893 176.094 0.550 0.000 1.029 160 V CA -1.203 61.322 62.300 0.375 0.000 0.870 160 V CB 0.970 32.821 31.823 0.046 0.000 0.984 160 V HN 0.848 nan 8.190 nan 0.000 0.451 161 A N 3.851 127.021 122.820 0.583 0.000 2.498 161 A HA 0.206 4.526 4.320 0.001 0.000 0.239 161 A C 0.904 178.552 177.584 0.105 0.000 1.068 161 A CA 0.011 52.145 52.037 0.162 0.000 0.766 161 A CB 0.137 19.220 19.000 0.139 0.000 1.003 161 A HN 0.918 nan 8.150 nan 0.000 0.497 162 Q N 0.021 119.803 119.800 -0.030 0.000 2.403 162 Q HA 0.078 4.419 4.340 0.001 0.000 0.203 162 Q C -0.511 175.492 176.000 0.006 0.000 0.932 162 Q CA 0.766 56.572 55.803 0.005 0.000 0.945 162 Q CB 0.325 29.045 28.738 -0.030 0.000 1.045 162 Q HN 0.762 nan 8.270 nan 0.000 0.511 163 T N 0.574 115.134 114.554 0.009 0.000 3.041 163 T HA 0.181 4.531 4.350 0.001 0.000 0.321 163 T C -0.816 173.935 174.700 0.085 0.000 1.184 163 T CA -0.955 61.160 62.100 0.025 0.000 1.050 163 T CB 1.299 70.165 68.868 -0.004 0.000 1.159 163 T HN 0.039 nan 8.240 nan 0.000 0.469 164 N N 2.334 121.102 118.700 0.114 0.000 2.411 164 N HA 0.063 4.803 4.740 0.001 0.000 0.261 164 N C -0.341 175.287 175.510 0.196 0.000 1.248 164 N CA 0.561 53.759 53.050 0.248 0.000 0.885 164 N CB 0.516 39.151 38.487 0.247 0.000 1.062 164 N HN 0.496 nan 8.380 nan 0.000 0.471 165 T N 0.882 115.635 114.554 0.331 0.000 3.042 165 T HA 0.139 4.489 4.350 0.001 0.000 0.356 165 T C 1.571 176.389 174.700 0.197 0.000 1.233 165 T CA -0.659 61.590 62.100 0.248 0.000 1.038 165 T CB 0.318 69.373 68.868 0.310 0.000 1.089 165 T HN 0.514 nan 8.240 nan 0.000 0.531 166 T N -0.151 114.254 114.554 -0.249 0.000 3.023 166 T HA 0.052 4.402 4.350 0.001 0.000 0.266 166 T C 0.705 175.193 174.700 -0.354 0.000 1.093 166 T CA 0.340 61.938 62.100 -0.838 0.000 1.129 166 T CB -0.068 68.338 68.868 -0.769 0.000 0.899 166 T HN 0.267 nan 8.240 nan 0.000 0.491 167 N N 0.922 119.599 118.700 -0.038 0.000 2.573 167 N HA 0.465 5.205 4.740 0.001 0.000 0.262 167 N C -2.053 173.601 175.510 0.239 0.000 1.029 167 N CA -0.713 52.384 53.050 0.078 0.000 0.882 167 N CB 1.160 39.660 38.487 0.022 0.000 1.204 167 N HN 0.370 nan 8.380 nan 0.000 0.519 168 Y N 1.414 121.824 120.300 0.183 0.000 2.446 168 Y HA 0.697 5.247 4.550 0.001 0.000 0.345 168 Y C -0.803 175.219 175.900 0.203 0.000 0.984 168 Y CA -0.842 57.406 58.100 0.246 0.000 1.058 168 Y CB 1.825 40.530 38.460 0.410 0.000 1.220 168 Y HN 0.314 nan 8.280 nan 0.000 0.455 169 S N 3.750 119.081 115.700 -0.616 0.000 2.776 169 S HA 0.818 5.288 4.470 0.001 0.000 0.284 169 S C -0.764 173.398 174.600 -0.729 0.000 1.160 169 S CA 0.243 58.163 58.200 -0.467 0.000 1.051 169 S CB 0.330 63.416 63.200 -0.190 0.000 1.037 169 S HN 1.283 nan 8.310 nan 0.000 0.485 170 G N 1.912 110.381 108.800 -0.551 0.000 2.782 170 G HA2 0.593 4.554 3.960 0.001 0.000 0.304 170 G HA3 0.593 4.554 3.960 0.001 0.000 0.304 170 G C -2.123 172.783 174.900 0.010 0.000 1.315 170 G CA -0.439 44.519 45.100 -0.236 0.000 0.791 170 G HN 0.534 nan 8.290 nan 0.000 0.519 171 D N -0.525 119.939 120.400 0.106 0.000 2.602 171 D HA 0.302 4.943 4.640 0.001 0.000 0.245 171 D C 1.192 177.579 176.300 0.144 0.000 1.325 171 D CA -0.509 53.553 54.000 0.103 0.000 0.952 171 D CB 2.006 42.837 40.800 0.052 0.000 1.317 171 D HN 0.066 nan 8.370 nan 0.000 0.577 172 V N 4.048 124.019 119.914 0.095 0.000 2.688 172 V HA -0.226 3.894 4.120 0.001 0.000 0.256 172 V C 2.363 178.492 176.094 0.058 0.000 1.084 172 V CA 1.520 63.812 62.300 -0.014 0.000 1.103 172 V CB -0.397 31.238 31.823 -0.313 0.000 0.688 172 V HN 0.431 nan 8.190 nan 0.000 0.480 173 K N 1.287 121.754 120.400 0.111 0.000 2.152 173 K HA -0.176 4.144 4.320 0.001 0.000 0.206 173 K C 1.789 178.430 176.600 0.068 0.000 1.048 173 K CA 1.528 57.903 56.287 0.147 0.000 0.933 173 K CB -0.434 32.120 32.500 0.090 0.000 0.721 173 K HN 0.477 nan 8.250 nan 0.000 0.447 174 N N -0.252 118.435 118.700 -0.022 0.000 2.166 174 N HA -0.131 4.609 4.740 0.001 0.000 0.186 174 N C 1.572 176.890 175.510 -0.320 0.000 1.019 174 N CA 1.277 54.222 53.050 -0.175 0.000 0.856 174 N CB -0.273 38.041 38.487 -0.289 0.000 0.993 174 N HN 0.213 nan 8.380 nan 0.000 0.426 175 F N 0.007 119.711 119.950 -0.409 0.000 2.163 175 F HA 0.058 4.585 4.527 0.001 0.000 0.297 175 F C 2.108 177.636 175.800 -0.453 0.000 1.094 175 F CA 0.600 58.182 58.000 -0.697 0.000 1.290 175 F CB -0.697 37.597 39.000 -1.176 0.000 1.017 175 F HN -0.065 nan 8.300 nan 0.000 0.483 176 F N 0.556 120.436 119.950 -0.116 0.000 2.134 176 F HA -0.216 4.312 4.527 0.001 0.000 0.299 176 F C 2.181 177.920 175.800 -0.101 0.000 1.097 176 F CA 0.817 58.710 58.000 -0.179 0.000 1.264 176 F CB -0.506 38.423 39.000 -0.118 0.000 1.001 176 F HN -0.074 nan 8.300 nan 0.000 0.479 177 N N -0.340 118.430 118.700 0.116 0.000 2.120 177 N HA -0.246 4.494 4.740 0.001 0.000 0.188 177 N C 1.642 177.156 175.510 0.007 0.000 1.024 177 N CA 1.248 54.328 53.050 0.049 0.000 0.852 177 N CB -0.892 37.605 38.487 0.017 0.000 1.003 177 N HN 0.325 nan 8.380 nan 0.000 0.424 178 Y N 1.624 121.866 120.300 -0.096 0.000 2.145 178 Y HA -0.096 4.454 4.550 0.001 0.000 0.286 178 Y C 2.139 178.002 175.900 -0.062 0.000 1.145 178 Y CA 1.389 59.442 58.100 -0.078 0.000 1.148 178 Y CB -0.374 38.033 38.460 -0.087 0.000 0.981 178 Y HN -0.023 nan 8.280 nan 0.000 0.507 179 L N -0.013 121.168 121.223 -0.070 0.000 2.017 179 L HA -0.229 4.112 4.340 0.001 0.000 0.208 179 L C 2.797 179.594 176.870 -0.122 0.000 1.073 179 L CA 1.722 56.422 54.840 -0.233 0.000 0.745 179 L CB -0.732 41.040 42.059 -0.479 0.000 0.894 179 L HN 0.168 nan 8.230 nan 0.000 0.432 180 R N 0.614 121.125 120.500 0.019 0.000 2.083 180 R HA -0.193 4.147 4.340 0.001 0.000 0.237 180 R C 1.417 177.680 176.300 -0.061 0.000 1.137 180 R CA 2.192 58.326 56.100 0.057 0.000 0.951 180 R CB -0.321 30.028 30.300 0.081 0.000 0.851 180 R HN 0.353 nan 8.270 nan 0.000 0.434 181 D N -0.325 120.001 120.400 -0.123 0.000 2.347 181 D HA -0.001 4.640 4.640 0.001 0.000 0.213 181 D C 0.687 176.849 176.300 -0.230 0.000 0.985 181 D CA 0.563 54.471 54.000 -0.153 0.000 0.879 181 D CB 0.140 40.861 40.800 -0.132 0.000 0.919 181 D HN 0.344 nan 8.370 nan 0.000 0.526 182 N N -0.406 118.081 118.700 -0.354 0.000 2.166 182 N HA 0.032 4.773 4.740 0.001 0.000 0.222 182 N C 0.615 175.972 175.510 -0.256 0.000 1.282 182 N CA 0.088 52.908 53.050 -0.384 0.000 0.890 182 N CB 0.972 38.995 38.487 -0.773 0.000 1.114 182 N HN -0.103 nan 8.380 nan 0.000 0.494 183 K N 0.318 120.587 120.400 -0.219 0.000 2.506 183 K HA 0.332 4.652 4.320 0.001 0.000 0.204 183 K C 0.529 177.113 176.600 -0.027 0.000 1.045 183 K CA -0.028 56.191 56.287 -0.113 0.000 1.074 183 K CB 0.530 32.938 32.500 -0.154 0.000 0.842 183 K HN 0.144 nan 8.250 nan 0.000 0.514 184 G N 1.168 109.947 108.800 -0.035 0.000 2.233 184 G HA2 -0.370 3.591 3.960 0.001 0.000 0.270 184 G HA3 -0.370 3.591 3.960 0.001 0.000 0.270 184 G C -0.211 174.705 174.900 0.026 0.000 1.011 184 G CA 0.494 45.593 45.100 -0.003 0.000 0.762 184 G HN 0.425 nan 8.290 nan 0.000 0.511 185 Y N 0.851 121.076 120.300 -0.126 0.000 2.526 185 Y HA 0.363 4.913 4.550 0.001 0.000 0.330 185 Y C 0.703 176.506 175.900 -0.161 0.000 1.156 185 Y CA -0.722 57.264 58.100 -0.190 0.000 1.419 185 Y CB 0.554 38.854 38.460 -0.267 0.000 1.250 185 Y HN 0.159 nan 8.280 nan 0.000 0.540 186 N N 5.208 123.467 118.700 -0.735 0.000 2.895 186 N HA 0.155 4.896 4.740 0.001 0.000 0.277 186 N C 0.505 175.550 175.510 -0.775 0.000 1.185 186 N CA 0.541 53.252 53.050 -0.565 0.000 1.106 186 N CB 0.102 38.385 38.487 -0.340 0.000 1.422 186 N HN 0.764 nan 8.380 nan 0.000 0.521 187 A N 2.330 124.814 122.820 -0.559 0.000 2.067 187 A HA 0.012 4.332 4.320 0.001 0.000 0.219 187 A C 2.112 179.509 177.584 -0.312 0.000 1.158 187 A CA 1.330 53.150 52.037 -0.362 0.000 0.661 187 A CB -0.516 18.441 19.000 -0.072 0.000 0.801 187 A HN 0.617 nan 8.150 nan 0.000 0.452 188 A N -0.859 121.802 122.820 -0.264 0.000 1.969 188 A HA 0.207 4.527 4.320 0.001 0.000 0.218 188 A C 2.124 179.554 177.584 -0.256 0.000 1.169 188 A CA 1.740 53.647 52.037 -0.217 0.000 0.635 188 A CB -0.670 18.238 19.000 -0.153 0.000 0.810 188 A HN 0.719 nan 8.150 nan 0.000 0.445 189 G N -2.101 106.534 108.800 -0.275 0.000 2.850 189 G HA2 0.212 4.172 3.960 0.001 0.000 0.211 189 G HA3 0.212 4.172 3.960 0.001 0.000 0.211 189 G C 0.525 175.261 174.900 -0.274 0.000 1.124 189 G CA -0.222 44.737 45.100 -0.236 0.000 0.769 189 G HN 0.340 nan 8.290 nan 0.000 0.535 190 Q N 0.473 120.071 119.800 -0.337 0.000 2.288 190 Q HA 0.319 4.659 4.340 0.001 0.000 0.254 190 Q C -1.279 174.542 176.000 -0.298 0.000 0.932 190 Q CA -0.170 55.502 55.803 -0.219 0.000 0.902 190 Q CB 1.341 29.928 28.738 -0.252 0.000 1.203 190 Q HN 0.392 nan 8.270 nan 0.000 0.415 191 Y N -0.053 120.212 120.300 -0.057 0.000 2.361 191 Y HA 0.234 4.785 4.550 0.000 0.000 0.332 191 Y C 0.359 176.242 175.900 -0.028 0.000 1.101 191 Y CA -0.809 57.262 58.100 -0.048 0.000 1.137 191 Y CB 1.324 39.776 38.460 -0.012 0.000 1.207 191 Y HN 0.226 nan 8.280 nan 0.000 0.463 192 V N 5.563 125.527 119.914 0.083 0.000 2.405 192 V HA 0.020 4.140 4.120 0.001 0.000 0.264 192 V C 0.800 176.996 176.094 0.169 0.000 1.048 192 V CA 0.209 62.561 62.300 0.087 0.000 0.966 192 V CB 0.153 31.990 31.823 0.022 0.000 1.015 192 V HN 0.811 nan 8.190 nan 0.000 0.477 193 L N 3.743 125.089 121.223 0.205 0.000 2.354 193 L HA 0.192 4.532 4.340 0.001 0.000 0.212 193 L C 0.947 177.959 176.870 0.235 0.000 1.091 193 L CA 0.566 55.525 54.840 0.199 0.000 0.828 193 L CB 0.088 42.259 42.059 0.186 0.000 0.973 193 L HN 0.801 nan 8.230 nan 0.000 0.461 194 S N -2.058 113.822 115.700 0.299 0.000 2.570 194 S HA 0.422 4.893 4.470 0.001 0.000 0.270 194 S C -1.384 173.458 174.600 0.402 0.000 1.149 194 S CA -0.622 57.785 58.200 0.345 0.000 0.837 194 S CB 1.869 65.315 63.200 0.411 0.000 1.124 194 S HN 0.126 nan 8.310 nan 0.000 0.465 195 Y N 1.417 121.892 120.300 0.292 0.000 2.400 195 Y HA 0.398 4.949 4.550 0.000 0.000 0.335 195 Y C -0.940 175.227 175.900 0.445 0.000 1.066 195 Y CA -0.559 57.758 58.100 0.362 0.000 1.285 195 Y CB 0.889 39.550 38.460 0.335 0.000 1.103 195 Y HN 0.860 nan 8.280 nan 0.000 0.490 196 Q N 4.060 124.258 119.800 0.663 0.000 2.496 196 Q HA 0.561 4.901 4.340 0.001 0.000 0.286 196 Q C -1.935 174.215 176.000 0.250 0.000 1.103 196 Q CA -1.164 54.852 55.803 0.355 0.000 0.813 196 Q CB 3.581 32.527 28.738 0.347 0.000 1.444 196 Q HN 0.563 nan 8.270 nan 0.000 0.443 197 F N -0.521 119.152 119.950 -0.462 0.000 2.604 197 F HA 0.705 5.233 4.527 0.001 0.000 0.316 197 F C -0.607 174.874 175.800 -0.533 0.000 1.136 197 F CA 0.026 57.623 58.000 -0.672 0.000 0.989 197 F CB 1.738 39.843 39.000 -1.492 0.000 1.258 197 F HN 0.654 nan 8.300 nan 0.000 0.451 198 G N 2.079 110.193 108.800 -1.145 0.000 2.474 198 G HA2 0.469 4.429 3.960 0.001 0.000 0.234 198 G HA3 0.469 4.429 3.960 0.001 0.000 0.234 198 G C -1.593 172.873 174.900 -0.723 0.000 1.204 198 G CA -0.076 44.492 45.100 -0.886 0.000 0.939 198 G HN 0.744 nan 8.290 nan 0.000 0.491 199 T N 0.087 114.374 114.554 -0.445 0.000 2.886 199 T HA 0.601 4.951 4.350 0.001 0.000 0.292 199 T C -1.516 173.083 174.700 -0.168 0.000 1.012 199 T CA -0.356 61.575 62.100 -0.281 0.000 0.982 199 T CB 1.764 70.514 68.868 -0.197 0.000 1.018 199 T HN 0.350 nan 8.240 nan 0.000 0.451 200 E N 5.648 125.720 120.200 -0.215 0.000 2.073 200 E HA 0.355 4.706 4.350 0.001 0.000 0.269 200 E C -2.442 173.881 176.600 -0.462 0.000 0.917 200 E CA -1.978 54.230 56.400 -0.320 0.000 0.757 200 E CB 1.627 31.134 29.700 -0.321 0.000 1.111 200 E HN 0.457 nan 8.360 nan 0.000 0.410 201 P HA 0.219 nan 4.420 nan 0.000 0.293 201 P C -0.597 176.217 177.300 -0.809 0.000 1.291 201 P CA -0.410 62.139 63.100 -0.918 0.000 0.867 201 P CB 1.122 31.690 31.700 -1.885 0.000 1.074 202 F N 0.049 119.686 119.950 -0.523 0.000 2.482 202 F HA 0.197 4.724 4.527 0.000 0.000 0.278 202 F C 1.516 177.200 175.800 -0.193 0.000 0.969 202 F CA 1.071 58.865 58.000 -0.342 0.000 1.223 202 F CB -0.458 38.430 39.000 -0.186 0.000 1.140 202 F HN 0.302 nan 8.300 nan 0.000 0.672 203 T N -2.232 112.435 114.554 0.189 0.000 2.843 203 T HA 0.702 5.052 4.350 0.001 0.000 0.302 203 T C -0.125 174.809 174.700 0.390 0.000 1.232 203 T CA -0.404 61.856 62.100 0.267 0.000 1.009 203 T CB 1.585 70.566 68.868 0.188 0.000 1.254 203 T HN 0.955 nan 8.240 nan 0.000 0.504 204 G N 0.798 109.820 108.800 0.370 0.000 2.416 204 G HA2 0.375 4.335 3.960 0.001 0.000 0.203 204 G HA3 0.375 4.335 3.960 0.001 0.000 0.203 204 G C -0.384 174.633 174.900 0.195 0.000 1.227 204 G CA 0.210 45.471 45.100 0.268 0.000 1.041 204 G HN 2.369 nan 8.290 nan 0.000 0.546 205 S N -0.918 114.674 115.700 -0.180 0.000 2.536 205 S HA 0.981 5.452 4.470 0.001 0.000 0.271 205 S C -0.151 173.850 174.600 -0.998 0.000 1.134 205 S CA 0.657 58.498 58.200 -0.597 0.000 0.897 205 S CB 1.791 64.808 63.200 -0.305 0.000 1.094 205 S HN 2.700 nan 8.310 nan 0.000 0.473 206 G N 0.469 108.312 108.800 -1.595 0.000 2.576 206 G HA2 0.624 4.584 3.960 0.001 0.000 0.290 206 G HA3 0.624 4.584 3.960 0.001 0.000 0.290 206 G C -1.625 172.785 174.900 -0.816 0.000 1.442 206 G CA -0.667 43.803 45.100 -1.051 0.000 0.792 206 G HN 0.818 nan 8.290 nan 0.000 0.491 207 T N 0.811 115.205 114.554 -0.267 0.000 2.949 207 T HA 0.434 4.784 4.350 0.001 0.000 0.300 207 T C -0.962 173.550 174.700 -0.313 0.000 0.988 207 T CA -0.339 61.630 62.100 -0.218 0.000 0.993 207 T CB 1.416 70.180 68.868 -0.174 0.000 0.984 207 T HN 0.642 nan 8.240 nan 0.000 0.442 208 L N 4.252 125.198 121.223 -0.462 0.000 2.260 208 L HA 0.608 4.949 4.340 0.001 0.000 0.289 208 L C -0.230 176.361 176.870 -0.466 0.000 1.057 208 L CA -0.314 54.038 54.840 -0.812 0.000 0.811 208 L CB 0.468 41.989 42.059 -0.896 0.000 1.184 208 L HN 0.504 nan 8.230 nan 0.000 0.429 209 N N 3.710 122.223 118.700 -0.313 0.000 2.425 209 N HA 0.407 5.147 4.740 0.001 0.000 0.268 209 N C -1.393 174.012 175.510 -0.174 0.000 0.991 209 N CA -0.436 52.490 53.050 -0.207 0.000 0.931 209 N CB 1.373 39.783 38.487 -0.128 0.000 1.130 209 N HN 0.405 nan 8.380 nan 0.000 0.493 210 V N 4.064 123.778 119.914 -0.333 0.000 2.259 210 V HA 0.350 4.470 4.120 0.001 0.000 0.267 210 V C 1.249 177.315 176.094 -0.047 0.000 1.051 210 V CA -0.412 61.765 62.300 -0.206 0.000 0.830 210 V CB 0.232 31.698 31.823 -0.595 0.000 1.080 210 V HN 0.907 nan 8.190 nan 0.000 0.467 211 A N 3.562 126.409 122.820 0.045 0.000 1.940 211 A HA 0.014 4.334 4.320 0.001 0.000 0.219 211 A C 1.197 178.837 177.584 0.093 0.000 1.176 211 A CA 1.735 53.805 52.037 0.055 0.000 0.631 211 A CB 0.039 19.066 19.000 0.044 0.000 0.814 211 A HN 0.824 nan 8.150 nan 0.000 0.446 212 S N -3.320 112.467 115.700 0.145 0.000 2.548 212 S HA 0.454 4.924 4.470 0.001 0.000 0.278 212 S C -2.220 172.546 174.600 0.276 0.000 1.150 212 S CA -0.420 57.882 58.200 0.169 0.000 0.907 212 S CB 0.796 64.052 63.200 0.093 0.000 1.108 212 S HN 0.693 nan 8.310 nan 0.000 0.459 213 W N 4.443 125.791 121.300 0.081 0.000 3.042 213 W HA 0.623 5.283 4.660 0.001 0.000 0.337 213 W C -0.873 175.697 176.519 0.085 0.000 1.086 213 W CA -0.170 57.223 57.345 0.080 0.000 1.236 213 W CB 1.639 31.217 29.460 0.197 0.000 1.381 213 W HN 0.800 nan 8.180 nan 0.000 0.472 214 T N 2.309 116.487 114.554 -0.626 0.000 2.900 214 T HA 0.942 5.293 4.350 0.001 0.000 0.295 214 T C -0.818 173.362 174.700 -0.866 0.000 1.044 214 T CA -0.550 61.232 62.100 -0.530 0.000 0.995 214 T CB 1.808 70.547 68.868 -0.215 0.000 1.072 214 T HN 1.234 nan 8.240 nan 0.000 0.473 215 A N 1.435 123.860 122.820 -0.659 0.000 2.605 215 A HA 0.917 5.237 4.320 0.001 0.000 0.294 215 A C -0.498 176.864 177.584 -0.372 0.000 1.062 215 A CA -0.485 51.146 52.037 -0.678 0.000 0.682 215 A CB 1.180 19.376 19.000 -1.341 0.000 1.278 215 A HN 2.097 nan 8.150 nan 0.000 0.410 216 S N -0.130 115.483 115.700 -0.144 0.000 2.587 216 S HA 0.784 5.254 4.470 0.001 0.000 0.269 216 S C -1.298 173.398 174.600 0.160 0.000 1.154 216 S CA -0.630 57.564 58.200 -0.010 0.000 0.824 216 S CB 0.880 64.076 63.200 -0.007 0.000 1.118 216 S HN 0.933 nan 8.310 nan 0.000 0.462 217 I N 2.217 122.871 120.570 0.141 0.000 2.418 217 I HA 0.469 4.639 4.170 0.001 0.000 0.287 217 I C -0.642 175.528 176.117 0.088 0.000 1.008 217 I CA -0.653 60.740 61.300 0.155 0.000 1.104 217 I CB 1.689 39.789 38.000 0.168 0.000 1.264 217 I HN 0.615 nan 8.210 nan 0.000 0.438 218 N N 0.000 118.743 118.700 0.072 0.000 1.763 218 N HA 0.000 4.740 4.740 0.001 0.000 0.220 218 N CA 0.000 53.078 53.050 0.046 0.000 0.885 218 N CB 0.000 38.511 38.487 0.039 0.000 1.341 218 N HN 0.000 nan 8.380 nan 0.000 0.667