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 1ava_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADPPPVHDTD GHELRADANY YVLSANRAHG GGLTMAPGHG RHcPLFVSQD DATA SEQUENCE PNGQHDGFPV RITPYGVAPS DKIIRLSTDV RISFRAYTTc LQSTEWHIDS DATA SEQUENCE ELAAGRRHVI TGPVKDPSPS GRENAFRIEK YSGAEVHEYK LMScGDWcQD DATA SEQUENCE LGVFRDLKGG AWFLGATEPY HVVVFKKAPP A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.006 19.000 0.009 0.000 0.831 2 D N 0.508 120.910 120.400 0.002 0.000 2.363 2 D HA 0.485 5.125 4.640 -0.000 0.000 0.240 2 D C -2.384 173.916 176.300 0.000 0.000 1.236 2 D CA -0.882 53.117 54.000 -0.001 0.000 0.927 2 D CB -0.746 40.050 40.800 -0.006 0.000 1.150 2 D HN 0.288 nan 8.370 nan 0.000 0.458 3 P HA 0.124 nan 4.420 nan 0.000 0.266 3 P C -2.294 175.002 177.300 -0.006 0.000 1.193 3 P CA -0.602 62.498 63.100 0.000 0.000 0.770 3 P CB -0.204 31.492 31.700 -0.008 0.000 0.836 4 P HA 0.171 nan 4.420 nan 0.000 0.272 4 P C -2.560 174.716 177.300 -0.041 0.000 1.240 4 P CA -1.528 61.581 63.100 0.016 0.000 0.791 4 P CB -0.467 31.278 31.700 0.074 0.000 0.978 5 P HA 0.106 nan 4.420 nan 0.000 0.276 5 P C -0.481 176.570 177.300 -0.416 0.000 1.244 5 P CA -0.181 62.751 63.100 -0.279 0.000 0.801 5 P CB 0.641 32.129 31.700 -0.353 0.000 1.006 6 V N 2.680 122.305 119.914 -0.482 0.000 2.607 6 V HA 0.233 4.353 4.120 -0.000 0.000 0.289 6 V C 0.699 176.420 176.094 -0.622 0.000 1.053 6 V CA -0.262 61.707 62.300 -0.552 0.000 0.996 6 V CB 0.101 31.482 31.823 -0.736 0.000 0.995 6 V HN 0.575 nan 8.190 nan 0.000 0.476 7 H N 2.035 120.980 119.070 -0.208 0.000 2.616 7 H HA 0.458 5.014 4.556 -0.000 0.000 0.353 7 H C -0.830 174.501 175.328 0.006 0.000 1.170 7 H CA -0.807 55.159 56.048 -0.138 0.000 1.212 7 H CB 2.237 31.826 29.762 -0.290 0.000 1.653 7 H HN 0.862 nan 8.280 nan 0.000 0.537 8 D N -0.988 119.513 120.400 0.168 0.000 2.506 8 D HA 0.002 4.641 4.640 -0.000 0.000 0.272 8 D C 1.257 177.720 176.300 0.272 0.000 1.214 8 D CA -0.442 53.677 54.000 0.197 0.000 1.067 8 D CB 0.017 40.918 40.800 0.169 0.000 1.117 8 D HN 0.526 nan 8.370 nan 0.000 0.578 9 T N -3.644 111.058 114.554 0.247 0.000 2.977 9 T HA -0.125 4.225 4.350 -0.000 0.000 0.271 9 T C 0.641 175.463 174.700 0.203 0.000 1.105 9 T CA 0.921 63.148 62.100 0.211 0.000 1.116 9 T CB -0.290 68.681 68.868 0.172 0.000 0.878 9 T HN 0.351 nan 8.240 nan 0.000 0.509 10 D N 0.758 121.293 120.400 0.225 0.000 2.349 10 D HA 0.253 4.893 4.640 -0.000 0.000 0.214 10 D C 1.740 178.298 176.300 0.429 0.000 1.063 10 D CA 0.760 54.923 54.000 0.271 0.000 0.847 10 D CB 0.314 41.195 40.800 0.135 0.000 0.933 10 D HN 0.606 nan 8.370 nan 0.000 0.513 11 G N 0.926 109.950 108.800 0.374 0.000 2.195 11 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.246 11 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.246 11 G C 0.323 175.417 174.900 0.324 0.000 0.984 11 G CA -0.200 45.079 45.100 0.298 0.000 0.633 11 G HN 0.459 nan 8.290 nan 0.000 0.525 12 H N 1.056 120.234 119.070 0.180 0.000 2.551 12 H HA 0.445 5.001 4.556 -0.000 0.000 0.358 12 H C 0.184 175.566 175.328 0.090 0.000 1.151 12 H CA -0.282 55.853 56.048 0.145 0.000 1.374 12 H CB 0.849 30.678 29.762 0.113 0.000 1.473 12 H HN 0.347 nan 8.280 nan 0.000 0.574 13 E N 1.279 121.543 120.200 0.107 0.000 2.383 13 E HA 0.109 4.459 4.350 -0.000 0.000 0.264 13 E C -0.099 176.434 176.600 -0.112 0.000 1.050 13 E CA -0.366 55.945 56.400 -0.148 0.000 0.896 13 E CB 0.694 30.294 29.700 -0.167 0.000 0.982 13 E HN 0.237 nan 8.360 nan 0.000 0.424 14 L N 3.376 124.423 121.223 -0.292 0.000 2.416 14 L HA 0.187 4.527 4.340 -0.000 0.000 0.272 14 L C 0.516 177.320 176.870 -0.110 0.000 1.161 14 L CA -0.020 54.613 54.840 -0.346 0.000 0.845 14 L CB 0.252 41.885 42.059 -0.709 0.000 1.119 14 L HN 0.331 nan 8.230 nan 0.000 0.464 15 R N 2.397 122.970 120.500 0.121 0.000 2.460 15 R HA 0.350 4.690 4.340 -0.000 0.000 0.303 15 R C 0.495 176.831 176.300 0.060 0.000 0.968 15 R CA -0.427 55.715 56.100 0.069 0.000 0.889 15 R CB 1.702 32.046 30.300 0.074 0.000 1.123 15 R HN 0.739 nan 8.270 nan 0.000 0.455 16 A N 1.656 124.469 122.820 -0.011 0.000 2.209 16 A HA -0.128 4.192 4.320 -0.000 0.000 0.212 16 A C 0.728 178.294 177.584 -0.031 0.000 1.158 16 A CA 1.296 53.316 52.037 -0.029 0.000 0.742 16 A CB -0.218 18.757 19.000 -0.042 0.000 0.790 16 A HN 0.718 nan 8.150 nan 0.000 0.472 17 D N -1.440 118.941 120.400 -0.031 0.000 2.431 17 D HA 0.467 5.107 4.640 -0.000 0.000 0.213 17 D C 0.350 176.595 176.300 -0.091 0.000 1.130 17 D CA 0.533 54.502 54.000 -0.052 0.000 0.834 17 D CB -0.245 40.530 40.800 -0.042 0.000 0.985 17 D HN 0.275 nan 8.370 nan 0.000 0.504 18 A N -0.065 122.678 122.820 -0.129 0.000 2.313 18 A HA 0.641 4.961 4.320 -0.000 0.000 0.323 18 A C -0.477 176.833 177.584 -0.457 0.000 1.133 18 A CA -0.840 51.013 52.037 -0.306 0.000 0.847 18 A CB 0.929 19.687 19.000 -0.403 0.000 1.308 18 A HN 0.121 nan 8.150 nan 0.000 0.475 19 N N -0.676 117.674 118.700 -0.583 0.000 2.417 19 N HA 0.620 5.360 4.740 -0.000 0.000 0.300 19 N C -1.929 173.108 175.510 -0.789 0.000 1.102 19 N CA -0.108 52.646 53.050 -0.494 0.000 0.886 19 N CB 1.328 39.624 38.487 -0.318 0.000 1.203 19 N HN 0.577 nan 8.380 nan 0.000 0.496 20 Y N 0.636 120.854 120.300 -0.137 0.000 2.524 20 Y HA 0.341 4.891 4.550 -0.000 0.000 0.347 20 Y C -1.000 174.902 175.900 0.003 0.000 1.005 20 Y CA -0.830 57.230 58.100 -0.066 0.000 1.025 20 Y CB 0.957 39.457 38.460 0.067 0.000 1.275 20 Y HN 0.413 nan 8.280 nan 0.000 0.460 21 Y N 1.395 121.905 120.300 0.349 0.000 2.320 21 Y HA 0.448 4.998 4.550 -0.000 0.000 0.334 21 Y C 0.067 176.128 175.900 0.270 0.000 1.055 21 Y CA -1.344 56.926 58.100 0.283 0.000 1.143 21 Y CB 1.484 40.068 38.460 0.207 0.000 1.193 21 Y HN 0.350 nan 8.280 nan 0.000 0.477 22 V N 5.546 125.697 119.914 0.395 0.000 2.318 22 V HA 0.544 4.664 4.120 -0.000 0.000 0.271 22 V C -1.109 175.056 176.094 0.118 0.000 1.030 22 V CA -0.495 61.887 62.300 0.137 0.000 0.844 22 V CB -0.214 31.682 31.823 0.121 0.000 1.015 22 V HN 0.524 nan 8.190 nan 0.000 0.460 23 L N 4.510 125.747 121.223 0.024 0.000 2.331 23 L HA 0.629 4.969 4.340 -0.000 0.000 0.268 23 L C 0.881 177.715 176.870 -0.060 0.000 1.015 23 L CA -0.147 54.717 54.840 0.040 0.000 0.807 23 L CB 1.780 43.872 42.059 0.054 0.000 1.293 23 L HN 0.727 nan 8.230 nan 0.000 0.451 24 S N 0.394 116.098 115.700 0.006 0.000 2.564 24 S HA 0.309 4.779 4.470 -0.000 0.000 0.278 24 S C 1.130 175.665 174.600 -0.108 0.000 1.333 24 S CA 0.022 58.190 58.200 -0.053 0.000 1.048 24 S CB 1.212 64.481 63.200 0.114 0.000 0.900 24 S HN 0.722 nan 8.310 nan 0.000 0.505 25 A N 2.674 125.394 122.820 -0.167 0.000 1.930 25 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 25 A C 1.126 178.619 177.584 -0.151 0.000 1.175 25 A CA 1.096 53.049 52.037 -0.140 0.000 0.627 25 A CB -0.283 18.623 19.000 -0.156 0.000 0.815 25 A HN 0.682 nan 8.150 nan 0.000 0.443 26 N N -0.749 117.805 118.700 -0.244 0.000 2.546 26 N HA 0.270 5.010 4.740 -0.000 0.000 0.238 26 N C 0.423 175.741 175.510 -0.321 0.000 0.984 26 N CA -0.410 52.428 53.050 -0.353 0.000 0.935 26 N CB 0.997 39.105 38.487 -0.632 0.000 1.122 26 N HN 0.049 nan 8.380 nan 0.000 0.510 27 R N 2.773 123.181 120.500 -0.152 0.000 2.211 27 R HA -0.040 4.300 4.340 -0.000 0.000 0.240 27 R C 1.619 177.895 176.300 -0.039 0.000 1.144 27 R CA 1.541 57.602 56.100 -0.064 0.000 0.992 27 R CB -0.437 29.839 30.300 -0.039 0.000 0.869 27 R HN 0.681 nan 8.270 nan 0.000 0.462 28 A N -0.508 122.252 122.820 -0.101 0.000 2.070 28 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 28 A C 1.040 178.721 177.584 0.161 0.000 1.159 28 A CA 1.369 53.405 52.037 -0.001 0.000 0.656 28 A CB -0.505 18.483 19.000 -0.020 0.000 0.800 28 A HN 0.334 nan 8.150 nan 0.000 0.453 29 H N -0.733 118.371 119.070 0.057 0.000 2.547 29 H HA 0.377 4.933 4.556 -0.000 0.000 0.266 29 H C 1.290 176.733 175.328 0.190 0.000 0.988 29 H CA 0.182 56.276 56.048 0.077 0.000 1.147 29 H CB -0.361 29.449 29.762 0.079 0.000 1.365 29 H HN 0.662 nan 8.280 nan 0.000 0.589 30 G N -1.338 107.639 108.800 0.296 0.000 2.353 30 G HA2 0.141 4.101 3.960 -0.000 0.000 0.615 30 G HA3 0.141 4.101 3.960 -0.000 0.000 0.615 30 G C 0.345 175.340 174.900 0.159 0.000 1.280 30 G CA -0.464 44.804 45.100 0.279 0.000 1.000 30 G HN 0.542 nan 8.290 nan 0.000 0.516 31 G N -0.801 108.047 108.800 0.079 0.000 2.582 31 G HA2 0.766 4.726 3.960 -0.000 0.000 0.232 31 G HA3 0.766 4.726 3.960 -0.000 0.000 0.232 31 G C 0.954 175.917 174.900 0.106 0.000 1.458 31 G CA 0.529 45.660 45.100 0.052 0.000 1.062 31 G HN 1.763 nan 8.290 nan 0.000 0.566 32 G N -1.702 107.142 108.800 0.075 0.000 2.580 32 G HA2 0.447 4.407 3.960 -0.000 0.000 0.278 32 G HA3 0.447 4.407 3.960 -0.000 0.000 0.278 32 G C -0.665 174.316 174.900 0.134 0.000 1.212 32 G CA -0.496 44.683 45.100 0.131 0.000 0.939 32 G HN 0.342 nan 8.290 nan 0.000 0.513 33 L N 0.332 121.706 121.223 0.252 0.000 2.395 33 L HA 0.554 4.894 4.340 -0.000 0.000 0.269 33 L C 1.216 178.138 176.870 0.086 0.000 1.133 33 L CA 0.129 55.140 54.840 0.285 0.000 0.812 33 L CB 1.318 43.711 42.059 0.556 0.000 1.125 33 L HN 0.912 nan 8.230 nan 0.000 0.452 34 T N -0.658 113.792 114.554 -0.173 0.000 2.598 34 T HA 0.695 5.045 4.350 -0.000 0.000 0.289 34 T C -0.493 173.893 174.700 -0.523 0.000 1.056 34 T CA -0.952 60.659 62.100 -0.815 0.000 1.088 34 T CB 1.182 69.459 68.868 -0.986 0.000 1.519 34 T HN 0.306 nan 8.240 nan 0.000 0.488 35 M N 0.521 119.881 119.600 -0.399 0.000 2.530 35 M HA 0.778 5.258 4.480 -0.000 0.000 0.307 35 M C -1.152 175.168 176.300 0.034 0.000 1.161 35 M CA -0.771 54.499 55.300 -0.051 0.000 0.903 35 M CB 2.386 35.012 32.600 0.045 0.000 1.711 35 M HN 1.143 nan 8.290 nan 0.000 0.451 36 A N 2.779 125.693 122.820 0.157 0.000 2.599 36 A HA 0.891 5.211 4.320 -0.000 0.000 0.294 36 A C -3.122 174.649 177.584 0.312 0.000 1.055 36 A CA -1.031 51.115 52.037 0.182 0.000 0.683 36 A CB 1.644 20.720 19.000 0.125 0.000 1.278 36 A HN 0.470 nan 8.150 nan 0.000 0.412 37 P HA 0.682 nan 4.420 nan 0.000 0.281 37 P C 0.175 177.622 177.300 0.245 0.000 1.281 37 P CA 0.005 63.254 63.100 0.248 0.000 0.811 37 P CB 1.833 33.605 31.700 0.119 0.000 1.154 38 G N -1.905 106.981 108.800 0.142 0.000 2.338 38 G HA2 0.313 4.273 3.960 -0.000 0.000 0.295 38 G HA3 0.313 4.273 3.960 -0.000 0.000 0.295 38 G C -0.818 174.020 174.900 -0.103 0.000 1.461 38 G CA -0.551 44.501 45.100 -0.080 0.000 0.817 38 G HN 0.627 nan 8.290 nan 0.000 0.556 39 H N -0.976 118.008 119.070 -0.142 0.000 2.861 39 H HA -0.254 4.302 4.556 -0.000 0.000 0.289 39 H C 1.890 177.185 175.328 -0.055 0.000 1.176 39 H CA 2.575 58.555 56.048 -0.114 0.000 1.146 39 H CB -1.221 28.430 29.762 -0.185 0.000 1.330 39 H HN 2.530 nan 8.280 nan 0.000 0.379 40 G N -0.380 108.414 108.800 -0.010 0.000 2.199 40 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.254 40 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.254 40 G C 0.446 175.260 174.900 -0.143 0.000 0.982 40 G CA 0.418 45.479 45.100 -0.066 0.000 0.632 40 G HN 0.510 nan 8.290 nan 0.000 0.529 41 R N -0.380 120.080 120.500 -0.067 0.000 2.308 41 R HA 0.633 4.973 4.340 -0.000 0.000 0.305 41 R C 1.060 177.266 176.300 -0.156 0.000 1.053 41 R CA -0.223 55.841 56.100 -0.060 0.000 0.957 41 R CB 0.461 30.768 30.300 0.012 0.000 1.022 41 R HN 0.505 nan 8.270 nan 0.000 0.461 42 H N -0.016 119.082 119.070 0.046 0.000 2.418 42 H HA 0.241 4.797 4.556 -0.000 0.000 0.300 42 H C -0.058 175.290 175.328 0.033 0.000 1.041 42 H CA 0.597 56.672 56.048 0.045 0.000 1.364 42 H CB 0.685 30.468 29.762 0.035 0.000 1.439 42 H HN 0.363 nan 8.280 nan 0.000 0.540 43 c N 1.828 120.505 118.600 0.127 0.000 2.783 43 c HA 0.372 4.942 4.570 -0.000 0.000 0.312 43 c C -2.166 171.920 174.090 -0.008 0.000 1.182 43 c CA -1.428 54.932 56.329 0.052 0.000 1.432 43 c CB 2.302 44.853 42.510 0.067 0.000 1.933 43 c HN 0.290 nan 8.230 nan 0.000 0.473 44 P HA 0.412 nan 4.420 nan 0.000 0.276 44 P C -1.262 175.943 177.300 -0.158 0.000 1.252 44 P CA -0.297 62.756 63.100 -0.077 0.000 0.802 44 P CB 0.624 32.278 31.700 -0.077 0.000 1.035 45 L N 0.970 122.155 121.223 -0.063 0.000 2.371 45 L HA 0.299 4.639 4.340 -0.000 0.000 0.272 45 L C 0.592 177.416 176.870 -0.076 0.000 1.124 45 L CA -0.177 54.660 54.840 -0.005 0.000 0.816 45 L CB -0.893 41.222 42.059 0.092 0.000 1.129 45 L HN 0.263 nan 8.230 nan 0.000 0.448 46 F N 1.180 121.102 119.950 -0.047 0.000 2.370 46 F HA 0.419 4.946 4.527 -0.000 0.000 0.319 46 F C 0.439 176.264 175.800 0.043 0.000 1.129 46 F CA -0.586 57.368 58.000 -0.075 0.000 1.109 46 F CB 1.079 39.927 39.000 -0.254 0.000 1.262 46 F HN 0.236 nan 8.300 nan 0.000 0.534 47 V N 1.175 121.209 119.914 0.201 0.000 2.406 47 V HA 0.637 4.757 4.120 -0.000 0.000 0.272 47 V C -0.233 175.984 176.094 0.205 0.000 1.043 47 V CA -0.311 62.055 62.300 0.110 0.000 0.915 47 V CB 0.251 31.873 31.823 -0.333 0.000 0.988 47 V HN 0.781 nan 8.190 nan 0.000 0.466 48 S N 4.592 120.402 115.700 0.183 0.000 2.766 48 S HA 0.656 5.126 4.470 -0.000 0.000 0.307 48 S C -0.496 174.134 174.600 0.049 0.000 1.121 48 S CA -0.797 57.483 58.200 0.133 0.000 0.980 48 S CB 1.803 65.022 63.200 0.033 0.000 1.159 48 S HN 1.055 nan 8.310 nan 0.000 0.546 49 Q N 0.245 120.069 119.800 0.041 0.000 2.353 49 Q HA 0.282 4.622 4.340 -0.000 0.000 0.268 49 Q C -1.736 174.220 176.000 -0.074 0.000 1.045 49 Q CA -0.600 55.243 55.803 0.067 0.000 0.811 49 Q CB 1.680 30.530 28.738 0.187 0.000 1.305 49 Q HN 0.753 nan 8.270 nan 0.000 0.447 50 D N 4.365 124.683 120.400 -0.136 0.000 2.348 50 D HA 0.121 4.761 4.640 -0.000 0.000 0.253 50 D C -1.842 174.218 176.300 -0.400 0.000 1.161 50 D CA -1.763 52.069 54.000 -0.280 0.000 0.876 50 D CB 1.745 42.444 40.800 -0.167 0.000 1.160 50 D HN 0.404 nan 8.370 nan 0.000 0.459 51 P HA -0.079 nan 4.420 nan 0.000 0.220 51 P C 0.313 177.351 177.300 -0.438 0.000 1.148 51 P CA 0.422 62.914 63.100 -1.014 0.000 0.803 51 P CB 0.173 31.144 31.700 -1.214 0.000 0.782 52 N N 0.440 118.873 118.700 -0.446 0.000 2.416 52 N HA 0.009 4.749 4.740 -0.000 0.000 0.265 52 N C 1.485 176.844 175.510 -0.251 0.000 1.195 52 N CA 0.337 53.132 53.050 -0.425 0.000 0.943 52 N CB 0.481 38.457 38.487 -0.851 0.000 1.115 52 N HN -0.044 nan 8.380 nan 0.000 0.481 53 G N 2.791 111.516 108.800 -0.125 0.000 2.479 53 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 53 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 53 G C 1.061 175.946 174.900 -0.025 0.000 1.115 53 G CA 0.633 45.709 45.100 -0.041 0.000 0.757 53 G HN 0.533 nan 8.290 nan 0.000 0.560 54 Q N -0.056 119.724 119.800 -0.034 0.000 2.444 54 Q HA 0.150 4.489 4.340 -0.000 0.000 0.206 54 Q C 0.209 176.311 176.000 0.171 0.000 0.948 54 Q CA 0.170 56.005 55.803 0.052 0.000 0.946 54 Q CB 0.061 28.836 28.738 0.063 0.000 1.027 54 Q HN 0.679 nan 8.270 nan 0.000 0.513 55 H N -0.300 118.714 119.070 -0.094 0.000 2.467 55 H HA 0.137 4.693 4.556 -0.000 0.000 0.326 55 H C -0.034 175.199 175.328 -0.158 0.000 1.094 55 H CA -0.694 55.278 56.048 -0.127 0.000 1.253 55 H CB 1.488 31.171 29.762 -0.133 0.000 1.439 55 H HN 0.064 nan 8.280 nan 0.000 0.479 56 D N 2.528 122.821 120.400 -0.179 0.000 2.305 56 D HA 0.069 4.709 4.640 -0.000 0.000 0.206 56 D C 1.517 177.686 176.300 -0.219 0.000 0.974 56 D CA 0.981 54.751 54.000 -0.383 0.000 0.871 56 D CB 0.563 40.694 40.800 -1.115 0.000 0.947 56 D HN 0.933 nan 8.370 nan 0.000 0.516 57 G N 0.408 109.131 108.800 -0.129 0.000 2.542 57 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.235 57 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.235 57 G C -0.621 174.410 174.900 0.218 0.000 1.286 57 G CA -0.648 44.406 45.100 -0.076 0.000 0.904 57 G HN 0.066 nan 8.290 nan 0.000 0.577 58 F N 1.707 121.802 119.950 0.240 0.000 2.399 58 F HA 0.624 5.151 4.527 -0.000 0.000 0.328 58 F C -1.600 174.517 175.800 0.528 0.000 1.084 58 F CA -2.616 55.557 58.000 0.290 0.000 1.053 58 F CB 0.938 39.929 39.000 -0.014 0.000 1.209 58 F HN 0.178 nan 8.300 nan 0.000 0.502 59 P HA 0.257 nan 4.420 nan 0.000 0.275 59 P C -0.833 176.648 177.300 0.303 0.000 1.228 59 P CA -0.163 63.042 63.100 0.175 0.000 0.786 59 P CB 1.128 32.790 31.700 -0.063 0.000 0.927 60 V N 3.384 123.389 119.914 0.152 0.000 2.715 60 V HA 0.564 4.684 4.120 -0.000 0.000 0.310 60 V C -0.110 175.954 176.094 -0.049 0.000 1.054 60 V CA -0.650 61.658 62.300 0.015 0.000 0.928 60 V CB 2.060 33.837 31.823 -0.077 0.000 1.007 60 V HN 0.377 nan 8.190 nan 0.000 0.437 61 R N 3.940 124.366 120.500 -0.123 0.000 2.393 61 R HA 0.637 4.977 4.340 -0.000 0.000 0.315 61 R C -1.339 174.864 176.300 -0.162 0.000 0.952 61 R CA -0.293 55.744 56.100 -0.104 0.000 0.842 61 R CB 1.075 31.328 30.300 -0.079 0.000 1.163 61 R HN 0.650 nan 8.270 nan 0.000 0.450 62 I N 4.338 124.831 120.570 -0.129 0.000 2.354 62 I HA 0.326 4.496 4.170 -0.000 0.000 0.286 62 I C -0.279 175.772 176.117 -0.109 0.000 1.007 62 I CA -0.578 60.618 61.300 -0.173 0.000 1.167 62 I CB 1.888 39.746 38.000 -0.237 0.000 1.320 62 I HN 0.642 nan 8.210 nan 0.000 0.458 63 T N 3.703 118.209 114.554 -0.080 0.000 2.792 63 T HA 0.500 4.850 4.350 -0.000 0.000 0.280 63 T C -2.621 172.076 174.700 -0.004 0.000 0.990 63 T CA -2.456 59.619 62.100 -0.043 0.000 0.960 63 T CB 1.535 70.382 68.868 -0.035 0.000 0.939 63 T HN 0.120 nan 8.240 nan 0.000 0.439 64 P HA 0.071 nan 4.420 nan 0.000 0.267 64 P C -1.003 176.352 177.300 0.092 0.000 1.201 64 P CA -0.206 62.914 63.100 0.033 0.000 0.775 64 P CB 0.202 31.902 31.700 0.001 0.000 0.854 65 Y N 1.649 121.931 120.300 -0.030 0.000 2.320 65 Y HA 0.482 5.032 4.550 -0.000 0.000 0.324 65 Y C 1.192 177.080 175.900 -0.021 0.000 1.190 65 Y CA 1.043 59.131 58.100 -0.020 0.000 1.215 65 Y CB 0.695 39.145 38.460 -0.017 0.000 1.221 65 Y HN 0.798 nan 8.280 nan 0.000 0.486 66 G N 1.556 110.321 108.800 -0.058 0.000 2.877 66 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.279 66 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.279 66 G C -0.696 174.190 174.900 -0.024 0.000 1.431 66 G CA -0.676 44.410 45.100 -0.023 0.000 0.883 66 G HN 1.272 nan 8.290 nan 0.000 0.547 67 V N 0.821 120.724 119.914 -0.018 0.000 2.678 67 V HA 0.350 4.470 4.120 -0.000 0.000 0.304 67 V C 1.406 177.492 176.094 -0.014 0.000 1.086 67 V CA 1.309 63.598 62.300 -0.019 0.000 1.246 67 V CB -0.199 31.616 31.823 -0.012 0.000 0.861 67 V HN 2.443 nan 8.190 nan 0.000 0.491 68 A N 9.162 131.970 122.820 -0.021 0.000 2.425 68 A HA 0.629 4.949 4.320 -0.000 0.000 0.249 68 A C -1.642 175.931 177.584 -0.018 0.000 1.084 68 A CA -0.857 51.167 52.037 -0.020 0.000 0.781 68 A CB -0.053 18.932 19.000 -0.025 0.000 1.019 68 A HN 0.953 nan 8.150 nan 0.000 0.490 69 P HA 0.168 nan 4.420 nan 0.000 0.280 69 P C 0.737 178.024 177.300 -0.021 0.000 1.244 69 P CA -0.054 63.034 63.100 -0.021 0.000 0.784 69 P CB 1.470 33.154 31.700 -0.027 0.000 0.913 70 S N 2.045 117.734 115.700 -0.017 0.000 2.382 70 S HA -0.210 4.260 4.470 -0.000 0.000 0.228 70 S C 1.245 175.835 174.600 -0.017 0.000 1.027 70 S CA 1.506 59.697 58.200 -0.016 0.000 0.991 70 S CB -1.020 62.173 63.200 -0.012 0.000 0.823 70 S HN 0.588 nan 8.310 nan 0.000 0.469 71 D N 1.075 121.464 120.400 -0.019 0.000 2.348 71 D HA -0.066 4.574 4.640 -0.000 0.000 0.216 71 D C 0.634 176.920 176.300 -0.024 0.000 0.970 71 D CA 0.487 54.475 54.000 -0.020 0.000 0.889 71 D CB -0.507 40.280 40.800 -0.021 0.000 0.912 71 D HN 0.308 nan 8.370 nan 0.000 0.524 72 K N -0.783 119.600 120.400 -0.028 0.000 3.274 72 K HA -0.151 4.169 4.320 -0.000 0.000 0.300 72 K C -0.250 176.322 176.600 -0.046 0.000 1.230 72 K CA 0.428 56.695 56.287 -0.033 0.000 0.884 72 K CB -1.776 30.709 32.500 -0.024 0.000 1.242 72 K HN 0.364 nan 8.250 nan 0.000 0.467 73 I N 2.185 122.721 120.570 -0.058 0.000 2.371 73 I HA 0.150 4.320 4.170 -0.000 0.000 0.290 73 I C 1.079 177.126 176.117 -0.118 0.000 1.028 73 I CA -0.815 60.431 61.300 -0.090 0.000 1.345 73 I CB 0.479 38.425 38.000 -0.090 0.000 1.407 73 I HN -0.076 nan 8.210 nan 0.000 0.501 74 I N 7.241 127.709 120.570 -0.170 0.000 2.379 74 I HA 0.220 4.390 4.170 -0.000 0.000 0.290 74 I C 0.797 176.774 176.117 -0.234 0.000 1.063 74 I CA -0.115 61.059 61.300 -0.209 0.000 1.351 74 I CB 0.065 37.885 38.000 -0.300 0.000 1.410 74 I HN 0.464 nan 8.210 nan 0.000 0.505 75 R N 5.371 125.767 120.500 -0.173 0.000 2.758 75 R HA 0.662 5.002 4.340 -0.000 0.000 0.265 75 R C -0.411 175.805 176.300 -0.139 0.000 1.016 75 R CA -1.056 54.953 56.100 -0.153 0.000 1.040 75 R CB 1.555 31.799 30.300 -0.094 0.000 1.152 75 R HN 0.394 nan 8.270 nan 0.000 0.503 76 L N 0.734 121.896 121.223 -0.102 0.000 2.472 76 L HA 0.067 4.407 4.340 -0.000 0.000 0.260 76 L C 0.602 177.455 176.870 -0.028 0.000 1.209 76 L CA 0.171 54.978 54.840 -0.055 0.000 0.817 76 L CB 0.754 42.825 42.059 0.020 0.000 1.106 76 L HN 0.805 nan 8.230 nan 0.000 0.479 77 S N -0.669 115.026 115.700 -0.008 0.000 3.533 77 S HA -0.172 4.298 4.470 -0.000 0.000 0.347 77 S C 0.051 174.637 174.600 -0.024 0.000 1.101 77 S CA 0.960 59.156 58.200 -0.007 0.000 1.009 77 S CB -1.603 61.600 63.200 0.005 0.000 0.916 77 S HN 0.809 nan 8.310 nan 0.000 0.496 78 T N 2.301 116.833 114.554 -0.038 0.000 2.848 78 T HA 0.300 4.650 4.350 -0.000 0.000 0.285 78 T C -0.417 174.252 174.700 -0.051 0.000 0.995 78 T CA -0.766 61.310 62.100 -0.040 0.000 0.970 78 T CB 1.175 70.018 68.868 -0.043 0.000 0.976 78 T HN 0.077 nan 8.240 nan 0.000 0.441 79 D N 2.175 122.533 120.400 -0.069 0.000 2.487 79 D HA 0.254 4.894 4.640 -0.000 0.000 0.243 79 D C -0.236 176.037 176.300 -0.045 0.000 1.154 79 D CA 0.492 54.401 54.000 -0.151 0.000 0.876 79 D CB 1.108 41.729 40.800 -0.298 0.000 1.161 79 D HN 0.146 nan 8.370 nan 0.000 0.478 80 V N 3.187 123.082 119.914 -0.032 0.000 3.159 80 V HA 0.427 4.547 4.120 -0.000 0.000 0.308 80 V C -0.838 175.355 176.094 0.165 0.000 1.190 80 V CA -0.817 61.528 62.300 0.076 0.000 1.037 80 V CB 2.701 34.516 31.823 -0.013 0.000 1.060 80 V HN 0.435 nan 8.190 nan 0.000 0.437 81 R N 3.119 123.719 120.500 0.167 0.000 2.589 81 R HA 0.748 5.088 4.340 -0.000 0.000 0.293 81 R C -1.368 174.908 176.300 -0.040 0.000 0.963 81 R CA -0.576 55.628 56.100 0.173 0.000 0.905 81 R CB 1.953 32.362 30.300 0.182 0.000 1.144 81 R HN 0.568 nan 8.270 nan 0.000 0.459 82 I N 1.343 121.811 120.570 -0.170 0.000 2.545 82 I HA 0.364 4.534 4.170 -0.000 0.000 0.292 82 I C -0.465 175.265 176.117 -0.646 0.000 1.040 82 I CA -0.567 60.375 61.300 -0.596 0.000 1.068 82 I CB 2.288 39.532 38.000 -1.259 0.000 1.251 82 I HN 0.639 nan 8.210 nan 0.000 0.424 83 S N 3.842 119.227 115.700 -0.525 0.000 2.564 83 S HA 0.665 5.135 4.470 -0.000 0.000 0.274 83 S C -0.940 173.537 174.600 -0.205 0.000 1.124 83 S CA -0.840 57.199 58.200 -0.269 0.000 0.869 83 S CB 1.635 64.823 63.200 -0.020 0.000 1.105 83 S HN 0.252 nan 8.310 nan 0.000 0.472 84 F N 1.466 121.511 119.950 0.158 0.000 2.384 84 F HA 0.471 4.998 4.527 -0.000 0.000 0.338 84 F C 1.317 177.178 175.800 0.101 0.000 1.103 84 F CA -0.723 57.396 58.000 0.199 0.000 1.157 84 F CB 0.795 39.998 39.000 0.338 0.000 1.167 84 F HN 0.337 nan 8.300 nan 0.000 0.529 85 R N 2.828 123.505 120.500 0.295 0.000 3.570 85 R HA 0.633 4.973 4.340 -0.000 0.000 0.233 85 R C -0.688 175.656 176.300 0.074 0.000 1.492 85 R CA -0.329 55.853 56.100 0.136 0.000 1.504 85 R CB -0.187 30.156 30.300 0.072 0.000 1.314 85 R HN 0.655 nan 8.270 nan 0.000 0.687 86 A N 1.368 124.209 122.820 0.035 0.000 2.609 86 A HA 0.602 4.922 4.320 -0.000 0.000 0.291 86 A C -1.483 176.068 177.584 -0.055 0.000 1.096 86 A CA -0.956 50.968 52.037 -0.187 0.000 0.684 86 A CB 1.004 19.559 19.000 -0.741 0.000 1.282 86 A HN 0.392 nan 8.150 nan 0.000 0.412 87 Y N -0.481 119.717 120.300 -0.170 0.000 2.313 87 Y HA 0.714 5.264 4.550 -0.000 0.000 0.332 87 Y C 0.154 176.012 175.900 -0.069 0.000 1.071 87 Y CA -0.973 57.076 58.100 -0.086 0.000 1.169 87 Y CB 0.545 38.959 38.460 -0.077 0.000 1.192 87 Y HN 0.367 nan 8.280 nan 0.000 0.487 88 T N 2.163 116.765 114.554 0.079 0.000 2.823 88 T HA 0.191 4.541 4.350 -0.000 0.000 0.279 88 T C 1.128 175.877 174.700 0.083 0.000 0.998 88 T CA -0.274 61.856 62.100 0.051 0.000 0.994 88 T CB 1.433 70.345 68.868 0.073 0.000 0.960 88 T HN 0.861 nan 8.240 nan 0.000 0.448 89 T N -1.334 113.264 114.554 0.074 0.000 2.929 89 T HA -0.105 4.245 4.350 -0.000 0.000 0.271 89 T C 1.979 176.721 174.700 0.069 0.000 1.085 89 T CA 0.817 62.963 62.100 0.076 0.000 1.125 89 T CB -0.647 68.265 68.868 0.073 0.000 0.874 89 T HN 0.652 nan 8.240 nan 0.000 0.494 90 c N 0.411 119.054 118.600 0.071 0.000 2.481 90 c HA 0.365 4.935 4.570 -0.000 0.000 0.275 90 c C 1.022 175.149 174.090 0.063 0.000 1.419 90 c CA -0.604 55.765 56.329 0.067 0.000 1.773 90 c CB -1.554 40.998 42.510 0.070 0.000 1.862 90 c HN 0.593 nan 8.230 nan 0.000 0.530 91 L N 0.365 121.629 121.223 0.068 0.000 3.634 91 L HA -0.214 4.126 4.340 -0.000 0.000 0.423 91 L C 0.144 177.053 176.870 0.065 0.000 1.253 91 L CA 1.227 56.105 54.840 0.063 0.000 0.885 91 L CB -2.259 39.830 42.059 0.050 0.000 1.789 91 L HN 0.564 nan 8.230 nan 0.000 0.904 92 Q N -1.730 118.117 119.800 0.078 0.000 2.496 92 Q HA 0.652 4.992 4.340 -0.000 0.000 0.286 92 Q C 0.254 176.318 176.000 0.107 0.000 1.103 92 Q CA -0.698 55.155 55.803 0.085 0.000 0.813 92 Q CB 1.959 30.748 28.738 0.086 0.000 1.444 92 Q HN 0.171 nan 8.270 nan 0.000 0.443 93 S N -0.281 115.487 115.700 0.113 0.000 2.552 93 S HA -0.035 4.435 4.470 -0.000 0.000 0.289 93 S C 0.527 175.238 174.600 0.185 0.000 1.304 93 S CA 0.336 58.617 58.200 0.135 0.000 1.063 93 S CB 0.324 63.604 63.200 0.134 0.000 0.848 93 S HN 0.614 nan 8.310 nan 0.000 0.499 94 T N 3.445 118.124 114.554 0.208 0.000 3.163 94 T HA 0.178 4.528 4.350 -0.000 0.000 0.252 94 T C 0.368 175.286 174.700 0.363 0.000 1.056 94 T CA -0.204 62.076 62.100 0.299 0.000 0.947 94 T CB -0.284 68.760 68.868 0.294 0.000 1.016 94 T HN 0.761 nan 8.240 nan 0.000 0.554 95 E N 0.562 120.940 120.200 0.296 0.000 2.354 95 E HA 0.124 4.474 4.350 -0.000 0.000 0.269 95 E C -0.722 176.171 176.600 0.488 0.000 1.036 95 E CA -0.743 55.841 56.400 0.307 0.000 0.876 95 E CB 0.513 30.351 29.700 0.230 0.000 1.009 95 E HN 0.241 nan 8.360 nan 0.000 0.416 96 W N 3.452 124.848 121.300 0.160 0.000 2.218 96 W HA 0.238 4.898 4.660 -0.000 0.000 0.326 96 W C -0.032 176.780 176.519 0.488 0.000 1.276 96 W CA -0.115 57.346 57.345 0.193 0.000 1.210 96 W CB 0.077 29.477 29.460 -0.100 0.000 1.143 96 W HN 0.581 nan 8.180 nan 0.000 0.563 97 H N 0.115 119.513 119.070 0.546 0.000 3.085 97 H HA 0.456 5.012 4.556 -0.000 0.000 0.356 97 H C -1.425 174.075 175.328 0.286 0.000 1.178 97 H CA -1.295 54.986 56.048 0.388 0.000 1.214 97 H CB 0.594 30.485 29.762 0.215 0.000 1.881 97 H HN 0.255 nan 8.280 nan 0.000 0.538 98 I N 2.406 123.126 120.570 0.250 0.000 2.618 98 I HA 0.100 4.270 4.170 -0.000 0.000 0.284 98 I C 0.051 176.253 176.117 0.142 0.000 1.146 98 I CA 0.332 61.713 61.300 0.135 0.000 1.425 98 I CB 0.135 38.146 38.000 0.018 0.000 1.383 98 I HN 0.762 nan 8.210 nan 0.000 0.562 99 D N 4.224 124.664 120.400 0.067 0.000 2.443 99 D HA 0.016 4.656 4.640 -0.000 0.000 0.239 99 D C 0.965 177.331 176.300 0.111 0.000 1.136 99 D CA 0.530 54.574 54.000 0.074 0.000 0.879 99 D CB 1.128 41.962 40.800 0.057 0.000 1.195 99 D HN 0.631 nan 8.370 nan 0.000 0.443 100 S N 1.986 117.758 115.700 0.119 0.000 2.528 100 S HA 0.069 4.539 4.470 -0.000 0.000 0.219 100 S C 0.630 175.277 174.600 0.078 0.000 0.985 100 S CA 0.031 58.290 58.200 0.099 0.000 0.914 100 S CB 0.275 63.530 63.200 0.091 0.000 0.776 100 S HN 0.496 nan 8.310 nan 0.000 0.526 101 E N 0.144 120.386 120.200 0.069 0.000 2.235 101 E HA 0.577 4.927 4.350 -0.000 0.000 0.265 101 E C -1.530 175.105 176.600 0.058 0.000 0.940 101 E CA -0.972 55.460 56.400 0.053 0.000 0.819 101 E CB 1.170 30.892 29.700 0.037 0.000 1.206 101 E HN 0.050 nan 8.360 nan 0.000 0.409 102 L N 1.349 122.594 121.223 0.036 0.000 2.325 102 L HA 0.520 4.860 4.340 -0.000 0.000 0.279 102 L C -0.477 176.388 176.870 -0.008 0.000 1.054 102 L CA -0.201 54.649 54.840 0.017 0.000 0.804 102 L CB 1.372 43.429 42.059 -0.004 0.000 1.200 102 L HN 0.570 nan 8.230 nan 0.000 0.436 103 A N 3.184 125.982 122.820 -0.036 0.000 2.311 103 A HA 0.702 5.022 4.320 -0.000 0.000 0.306 103 A C 0.564 177.926 177.584 -0.370 0.000 1.189 103 A CA -0.059 51.855 52.037 -0.206 0.000 0.791 103 A CB 0.844 19.678 19.000 -0.277 0.000 1.172 103 A HN 1.510 nan 8.150 nan 0.000 0.481 104 A N 1.718 124.376 122.820 -0.270 0.000 2.826 104 A HA 0.215 4.535 4.320 -0.000 0.000 0.274 104 A C 2.004 179.505 177.584 -0.138 0.000 1.443 104 A CA 1.793 53.727 52.037 -0.171 0.000 0.833 104 A CB -1.718 17.191 19.000 -0.151 0.000 1.023 104 A HN 3.091 nan 8.150 nan 0.000 0.600 105 G N -2.566 106.168 108.800 -0.111 0.000 2.162 105 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 105 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 105 G C 0.075 174.915 174.900 -0.101 0.000 0.976 105 G CA 1.087 46.142 45.100 -0.077 0.000 0.655 105 G HN 1.345 nan 8.290 nan 0.000 0.533 106 R N -0.759 119.625 120.500 -0.193 0.000 2.778 106 R HA 0.710 5.050 4.340 -0.000 0.000 0.277 106 R C 0.070 176.203 176.300 -0.279 0.000 0.977 106 R CA -0.982 54.938 56.100 -0.299 0.000 0.950 106 R CB 1.493 31.300 30.300 -0.821 0.000 1.165 106 R HN 0.157 nan 8.270 nan 0.000 0.474 107 R N 1.971 122.372 120.500 -0.164 0.000 2.265 107 R HA 0.263 4.603 4.340 -0.000 0.000 0.328 107 R C -0.943 175.318 176.300 -0.065 0.000 0.969 107 R CA -0.457 55.614 56.100 -0.049 0.000 0.832 107 R CB 0.501 30.828 30.300 0.047 0.000 1.139 107 R HN 0.671 nan 8.270 nan 0.000 0.457 108 H N 0.801 119.989 119.070 0.197 0.000 2.559 108 H HA 0.327 4.883 4.556 -0.000 0.000 0.343 108 H C -0.439 174.980 175.328 0.153 0.000 1.209 108 H CA -0.667 55.537 56.048 0.259 0.000 1.287 108 H CB 1.612 31.599 29.762 0.374 0.000 1.650 108 H HN 0.169 nan 8.280 nan 0.000 0.567 109 V N 3.414 123.489 119.914 0.268 0.000 2.383 109 V HA 0.216 4.336 4.120 -0.000 0.000 0.275 109 V C 0.408 176.497 176.094 -0.009 0.000 1.036 109 V CA -0.176 62.182 62.300 0.098 0.000 0.889 109 V CB -0.214 31.595 31.823 -0.023 0.000 0.985 109 V HN 0.544 nan 8.190 nan 0.000 0.459 110 I N 2.169 122.639 120.570 -0.167 0.000 3.540 110 I HA 0.840 5.010 4.170 -0.000 0.000 0.288 110 I C -0.012 175.960 176.117 -0.242 0.000 1.169 110 I CA -0.531 60.596 61.300 -0.288 0.000 1.038 110 I CB 2.301 40.016 38.000 -0.476 0.000 1.338 110 I HN 0.456 nan 8.210 nan 0.000 0.507 111 T N -0.829 113.639 114.554 -0.143 0.000 2.831 111 T HA 0.729 5.079 4.350 -0.000 0.000 0.287 111 T C -0.317 174.466 174.700 0.138 0.000 1.070 111 T CA 0.355 62.511 62.100 0.093 0.000 1.010 111 T CB 1.185 70.163 68.868 0.184 0.000 1.264 111 T HN 1.596 nan 8.240 nan 0.000 0.532 112 G N 1.795 110.728 108.800 0.223 0.000 2.698 112 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.225 112 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.225 112 G C -2.956 172.083 174.900 0.231 0.000 1.345 112 G CA -0.837 44.377 45.100 0.190 0.000 0.871 112 G HN 0.755 nan 8.290 nan 0.000 0.540 113 P HA 0.384 nan 4.420 nan 0.000 0.269 113 P C 0.132 177.440 177.300 0.013 0.000 1.215 113 P CA -0.467 62.668 63.100 0.059 0.000 0.780 113 P CB 0.706 32.431 31.700 0.043 0.000 0.898 114 V N 3.651 123.465 119.914 -0.167 0.000 2.389 114 V HA 0.065 4.185 4.120 -0.000 0.000 0.264 114 V C 1.792 177.844 176.094 -0.070 0.000 1.049 114 V CA 0.081 62.202 62.300 -0.299 0.000 0.932 114 V CB 0.449 32.045 31.823 -0.378 0.000 1.011 114 V HN 0.626 nan 8.190 nan 0.000 0.475 115 K N 3.206 123.614 120.400 0.015 0.000 2.009 115 K HA -0.115 4.205 4.320 -0.000 0.000 0.210 115 K C 0.181 176.790 176.600 0.015 0.000 1.049 115 K CA 1.505 57.809 56.287 0.028 0.000 0.929 115 K CB 0.234 32.764 32.500 0.050 0.000 0.714 115 K HN 0.705 nan 8.250 nan 0.000 0.440 116 D N 1.720 122.132 120.400 0.020 0.000 2.438 116 D HA 0.244 4.884 4.640 -0.000 0.000 0.257 116 D C -2.512 173.793 176.300 0.008 0.000 1.148 116 D CA -1.451 52.559 54.000 0.017 0.000 0.902 116 D CB 1.571 42.389 40.800 0.031 0.000 1.062 116 D HN 0.096 nan 8.370 nan 0.000 0.518 117 P HA 0.027 nan 4.420 nan 0.000 0.267 117 P C 0.239 177.543 177.300 0.007 0.000 1.205 117 P CA -0.131 62.961 63.100 -0.013 0.000 0.765 117 P CB 0.692 32.382 31.700 -0.017 0.000 0.828 118 S N 3.686 119.395 115.700 0.014 0.000 2.632 118 S HA 0.317 4.787 4.470 -0.000 0.000 0.267 118 S C -1.559 173.056 174.600 0.025 0.000 1.276 118 S CA -0.876 57.341 58.200 0.028 0.000 0.998 118 S CB 0.232 63.457 63.200 0.042 0.000 0.953 118 S HN 0.216 nan 8.310 nan 0.000 0.547 119 P HA -0.082 nan 4.420 nan 0.000 0.215 119 P C 1.809 179.126 177.300 0.030 0.000 1.157 119 P CA 1.632 64.747 63.100 0.025 0.000 0.863 119 P CB -0.233 31.482 31.700 0.025 0.000 0.787 120 S N -1.359 114.364 115.700 0.037 0.000 2.419 120 S HA -0.005 4.465 4.470 -0.000 0.000 0.233 120 S C 1.844 176.478 174.600 0.056 0.000 1.016 120 S CA 0.957 59.184 58.200 0.045 0.000 0.974 120 S CB -1.723 61.504 63.200 0.046 0.000 0.786 120 S HN 0.345 nan 8.310 nan 0.000 0.492 121 G N 2.473 111.301 108.800 0.047 0.000 2.179 121 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.257 121 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.257 121 G C 0.458 175.414 174.900 0.094 0.000 1.010 121 G CA 0.316 45.449 45.100 0.054 0.000 0.736 121 G HN 0.796 nan 8.290 nan 0.000 0.513 122 R N 0.075 120.610 120.500 0.057 0.000 2.586 122 R HA 0.318 4.658 4.340 -0.000 0.000 0.306 122 R C 1.498 177.745 176.300 -0.088 0.000 1.079 122 R CA 0.309 56.415 56.100 0.010 0.000 1.083 122 R CB 0.073 30.324 30.300 -0.081 0.000 1.306 122 R HN 0.458 nan 8.270 nan 0.000 0.567 123 E N 1.567 121.746 120.200 -0.034 0.000 2.409 123 E HA -0.166 4.184 4.350 -0.000 0.000 0.198 123 E C 0.166 176.737 176.600 -0.049 0.000 1.024 123 E CA 0.781 57.154 56.400 -0.045 0.000 0.861 123 E CB -0.080 29.644 29.700 0.041 0.000 0.788 123 E HN 0.515 nan 8.360 nan 0.000 0.521 124 N N 1.142 119.842 118.700 -0.000 0.000 2.203 124 N HA 0.133 4.873 4.740 -0.000 0.000 0.207 124 N C -0.194 175.299 175.510 -0.029 0.000 1.130 124 N CA -0.045 53.082 53.050 0.128 0.000 0.861 124 N CB 0.434 39.084 38.487 0.272 0.000 1.005 124 N HN 0.141 nan 8.380 nan 0.000 0.507 125 A N 0.522 123.121 122.820 -0.367 0.000 2.276 125 A HA 0.635 4.954 4.320 -0.000 0.000 0.300 125 A C -1.008 176.180 177.584 -0.661 0.000 1.235 125 A CA -0.386 51.325 52.037 -0.542 0.000 0.867 125 A CB -0.032 18.530 19.000 -0.730 0.000 1.137 125 A HN 0.188 nan 8.150 nan 0.000 0.527 126 F N 0.855 120.726 119.950 -0.132 0.000 2.618 126 F HA 0.785 5.312 4.527 -0.000 0.000 0.332 126 F C 0.537 176.279 175.800 -0.098 0.000 1.061 126 F CA -0.588 57.370 58.000 -0.070 0.000 0.974 126 F CB 2.265 41.271 39.000 0.010 0.000 1.310 126 F HN 0.525 nan 8.300 nan 0.000 0.491 127 R N 0.858 121.448 120.500 0.150 0.000 2.604 127 R HA 0.597 4.937 4.340 -0.000 0.000 0.281 127 R C -1.623 174.723 176.300 0.075 0.000 1.020 127 R CA -0.526 55.605 56.100 0.052 0.000 0.899 127 R CB 2.071 32.369 30.300 -0.004 0.000 1.205 127 R HN 0.524 nan 8.270 nan 0.000 0.450 128 I N 2.939 123.525 120.570 0.026 0.000 2.353 128 I HA 0.359 4.529 4.170 -0.000 0.000 0.293 128 I C 0.008 176.165 176.117 0.067 0.000 0.992 128 I CA -0.352 60.973 61.300 0.042 0.000 1.268 128 I CB 1.297 39.239 38.000 -0.097 0.000 1.387 128 I HN 0.423 nan 8.210 nan 0.000 0.478 129 E N 5.108 125.412 120.200 0.173 0.000 2.446 129 E HA 0.423 4.773 4.350 -0.000 0.000 0.276 129 E C -1.108 175.716 176.600 0.373 0.000 0.969 129 E CA -1.088 55.435 56.400 0.206 0.000 0.800 129 E CB 1.990 31.769 29.700 0.131 0.000 1.341 129 E HN 0.287 nan 8.360 nan 0.000 0.460 130 K N 1.063 121.647 120.400 0.306 0.000 2.350 130 K HA 0.063 4.383 4.320 -0.000 0.000 0.279 130 K C 0.706 177.420 176.600 0.190 0.000 1.027 130 K CA 0.035 56.470 56.287 0.247 0.000 0.969 130 K CB 0.528 33.118 32.500 0.151 0.000 0.954 130 K HN 0.547 nan 8.250 nan 0.000 0.474 131 Y N 2.094 122.425 120.300 0.051 0.000 2.200 131 Y HA -0.206 4.344 4.550 -0.000 0.000 0.290 131 Y C 1.061 176.991 175.900 0.051 0.000 1.137 131 Y CA 1.383 59.517 58.100 0.057 0.000 1.163 131 Y CB 0.315 38.793 38.460 0.031 0.000 0.988 131 Y HN 0.622 nan 8.280 nan 0.000 0.518 132 S N -2.285 113.342 115.700 -0.121 0.000 2.806 132 S HA 0.535 5.005 4.470 -0.000 0.000 0.306 132 S C 1.047 175.610 174.600 -0.062 0.000 1.167 132 S CA -0.467 57.621 58.200 -0.186 0.000 0.847 132 S CB 0.890 63.979 63.200 -0.185 0.000 1.216 132 S HN 0.263 nan 8.310 nan 0.000 0.532 133 G N -0.088 108.678 108.800 -0.057 0.000 2.679 133 G HA2 0.395 4.355 3.960 -0.000 0.000 0.212 133 G HA3 0.395 4.355 3.960 -0.000 0.000 0.212 133 G C 0.615 175.508 174.900 -0.012 0.000 1.137 133 G CA 0.284 45.370 45.100 -0.023 0.000 0.787 133 G HN 1.193 nan 8.290 nan 0.000 0.534 134 A N 0.848 123.659 122.820 -0.016 0.000 2.425 134 A HA 0.431 4.751 4.320 -0.000 0.000 0.242 134 A C 1.371 178.944 177.584 -0.018 0.000 1.077 134 A CA 0.292 52.320 52.037 -0.015 0.000 0.781 134 A CB 0.463 19.456 19.000 -0.011 0.000 1.020 134 A HN 0.321 nan 8.150 nan 0.000 0.494 135 E N 1.496 121.676 120.200 -0.034 0.000 2.472 135 E HA 0.023 4.373 4.350 -0.000 0.000 0.200 135 E C 0.512 177.039 176.600 -0.123 0.000 1.046 135 E CA 0.413 56.782 56.400 -0.052 0.000 0.871 135 E CB -0.997 28.667 29.700 -0.061 0.000 0.806 135 E HN 0.294 nan 8.360 nan 0.000 0.533 136 V N 2.038 121.880 119.914 -0.120 0.000 2.963 136 V HA -0.033 4.087 4.120 -0.000 0.000 0.306 136 V C -0.154 175.847 176.094 -0.155 0.000 1.077 136 V CA -0.360 61.830 62.300 -0.183 0.000 1.124 136 V CB 0.626 32.384 31.823 -0.108 0.000 0.987 136 V HN 0.332 nan 8.190 nan 0.000 0.487 137 H N 5.141 124.117 119.070 -0.157 0.000 2.799 137 H HA 0.443 4.999 4.556 -0.000 0.000 0.225 137 H C -0.213 174.818 175.328 -0.495 0.000 1.904 137 H CA -0.060 55.817 56.048 -0.285 0.000 1.344 137 H CB -0.479 29.289 29.762 0.009 0.000 1.744 137 H HN 0.649 nan 8.280 nan 0.000 0.542 138 E N 1.464 121.342 120.200 -0.537 0.000 2.234 138 E HA 0.352 4.702 4.350 -0.000 0.000 0.266 138 E C -0.783 175.520 176.600 -0.494 0.000 0.877 138 E CA -0.651 55.515 56.400 -0.391 0.000 0.758 138 E CB 2.035 31.649 29.700 -0.143 0.000 1.170 138 E HN 0.269 nan 8.360 nan 0.000 0.415 139 Y N 0.751 121.102 120.300 0.085 0.000 2.753 139 Y HA 0.504 5.054 4.550 -0.000 0.000 0.324 139 Y C 0.030 175.981 175.900 0.085 0.000 1.147 139 Y CA -1.049 57.130 58.100 0.132 0.000 1.173 139 Y CB 1.413 39.986 38.460 0.188 0.000 1.361 139 Y HN 0.350 nan 8.280 nan 0.000 0.545 140 K N 0.133 120.732 120.400 0.331 0.000 2.512 140 K HA 0.789 5.109 4.320 -0.000 0.000 0.263 140 K C -2.114 174.609 176.600 0.207 0.000 0.966 140 K CA -0.832 55.590 56.287 0.226 0.000 0.851 140 K CB 2.028 34.700 32.500 0.287 0.000 1.395 140 K HN 0.576 nan 8.250 nan 0.000 0.440 141 L N 2.016 123.343 121.223 0.174 0.000 2.334 141 L HA 0.569 4.909 4.340 -0.000 0.000 0.276 141 L C -0.406 176.554 176.870 0.149 0.000 1.014 141 L CA -0.978 53.975 54.840 0.189 0.000 0.815 141 L CB 1.753 43.952 42.059 0.234 0.000 1.268 141 L HN 0.552 nan 8.230 nan 0.000 0.428 142 M N 1.577 121.274 119.600 0.163 0.000 2.530 142 M HA 0.350 4.830 4.480 -0.000 0.000 0.307 142 M C -0.541 175.856 176.300 0.162 0.000 1.161 142 M CA -0.497 54.850 55.300 0.080 0.000 0.903 142 M CB 2.319 34.912 32.600 -0.011 0.000 1.711 142 M HN 0.502 nan 8.290 nan 0.000 0.451 143 S N 0.941 116.646 115.700 0.007 0.000 2.429 143 S HA 0.400 4.870 4.470 -0.000 0.000 0.302 143 S C -0.790 173.599 174.600 -0.352 0.000 1.115 143 S CA -0.521 57.554 58.200 -0.208 0.000 1.095 143 S CB 0.320 63.407 63.200 -0.189 0.000 0.987 143 S HN 0.823 nan 8.310 nan 0.000 0.474 144 c N 5.533 123.893 118.600 -0.400 0.000 2.842 144 c HA 0.548 5.118 4.570 -0.000 0.000 0.311 144 c C 1.577 175.476 174.090 -0.319 0.000 1.312 144 c CA -0.741 55.391 56.329 -0.327 0.000 1.651 144 c CB -0.974 41.397 42.510 -0.231 0.000 1.826 144 c HN 1.066 nan 8.230 nan 0.000 0.491 145 G N 1.028 109.622 108.800 -0.342 0.000 2.586 145 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.199 145 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.199 145 G C 1.020 175.895 174.900 -0.042 0.000 1.614 145 G CA 0.584 45.563 45.100 -0.202 0.000 0.921 145 G HN 0.526 nan 8.290 nan 0.000 0.428 146 D N -0.528 119.957 120.400 0.142 0.000 2.277 146 D HA 0.090 4.730 4.640 -0.000 0.000 0.208 146 D C 0.449 177.029 176.300 0.466 0.000 0.962 146 D CA 0.744 54.952 54.000 0.347 0.000 0.865 146 D CB 0.246 41.347 40.800 0.502 0.000 0.939 146 D HN 0.561 nan 8.370 nan 0.000 0.510 147 W N -0.766 120.508 121.300 -0.043 0.000 3.153 147 W HA 0.469 5.129 4.660 -0.000 0.000 0.316 147 W C -1.552 174.939 176.519 -0.047 0.000 1.255 147 W CA -1.210 56.113 57.345 -0.038 0.000 1.192 147 W CB 0.439 29.884 29.460 -0.023 0.000 1.400 147 W HN -0.372 nan 8.180 nan 0.000 0.568 148 c N 3.496 122.021 118.600 -0.126 0.000 2.452 148 c HA 0.627 5.197 4.570 -0.000 0.000 0.379 148 c C -0.119 173.797 174.090 -0.290 0.000 1.275 148 c CA -0.215 55.966 56.329 -0.247 0.000 2.056 148 c CB 0.113 42.558 42.510 -0.108 0.000 2.506 148 c HN 0.563 nan 8.230 nan 0.000 0.560 149 Q N 1.888 121.485 119.800 -0.337 0.000 2.315 149 Q HA 0.430 4.769 4.340 -0.000 0.000 0.273 149 Q C -1.604 174.262 176.000 -0.222 0.000 1.053 149 Q CA -0.636 55.011 55.803 -0.259 0.000 0.817 149 Q CB 1.466 30.022 28.738 -0.303 0.000 1.326 149 Q HN 0.574 nan 8.270 nan 0.000 0.423 150 D N 2.414 122.622 120.400 -0.321 0.000 2.399 150 D HA 0.239 4.879 4.640 -0.000 0.000 0.241 150 D C -0.318 175.827 176.300 -0.259 0.000 1.133 150 D CA 0.338 54.056 54.000 -0.470 0.000 0.890 150 D CB 1.062 41.040 40.800 -1.370 0.000 1.201 150 D HN 0.399 nan 8.370 nan 0.000 0.432 151 L N 0.900 122.064 121.223 -0.098 0.000 2.329 151 L HA 0.621 4.961 4.340 -0.000 0.000 0.279 151 L C 0.826 177.754 176.870 0.098 0.000 1.014 151 L CA -0.608 54.248 54.840 0.027 0.000 0.814 151 L CB 2.022 44.140 42.059 0.098 0.000 1.257 151 L HN 0.376 nan 8.230 nan 0.000 0.424 152 G N 1.533 110.338 108.800 0.008 0.000 3.015 152 G HA2 0.698 4.658 3.960 -0.000 0.000 0.281 152 G HA3 0.698 4.658 3.960 -0.000 0.000 0.281 152 G C -1.548 173.198 174.900 -0.256 0.000 1.386 152 G CA -0.474 44.590 45.100 -0.060 0.000 0.959 152 G HN 0.255 nan 8.290 nan 0.000 0.522 153 V N 0.172 119.872 119.914 -0.357 0.000 2.495 153 V HA 0.425 4.545 4.120 -0.000 0.000 0.298 153 V C -1.119 174.721 176.094 -0.422 0.000 1.031 153 V CA -0.610 61.472 62.300 -0.364 0.000 0.871 153 V CB 1.490 33.061 31.823 -0.420 0.000 0.988 153 V HN 0.504 nan 8.190 nan 0.000 0.432 154 F N 4.254 124.120 119.950 -0.139 0.000 2.434 154 F HA 0.412 4.939 4.527 -0.000 0.000 0.358 154 F C 1.415 176.999 175.800 -0.361 0.000 1.136 154 F CA -0.191 57.719 58.000 -0.150 0.000 1.157 154 F CB 0.468 39.498 39.000 0.050 0.000 1.167 154 F HN 0.368 nan 8.300 nan 0.000 0.539 155 R N 1.256 121.491 120.500 -0.443 0.000 2.426 155 R HA 0.022 4.362 4.340 -0.000 0.000 0.263 155 R C 0.455 176.504 176.300 -0.418 0.000 0.961 155 R CA 0.141 55.645 56.100 -0.993 0.000 1.086 155 R CB -0.139 29.368 30.300 -1.322 0.000 1.186 155 R HN 0.585 nan 8.270 nan 0.000 0.537 156 D N -0.333 119.990 120.400 -0.128 0.000 2.328 156 D HA -0.018 4.622 4.640 -0.000 0.000 0.221 156 D C 0.749 177.072 176.300 0.040 0.000 1.072 156 D CA -0.196 53.794 54.000 -0.018 0.000 0.850 156 D CB -0.015 40.785 40.800 -0.001 0.000 0.922 156 D HN 0.085 nan 8.370 nan 0.000 0.516 157 L N -1.584 119.688 121.223 0.083 0.000 4.625 157 L HA -0.265 4.075 4.340 -0.000 0.000 0.428 157 L C 0.220 177.071 176.870 -0.032 0.000 1.129 157 L CA 0.655 55.521 54.840 0.043 0.000 0.978 157 L CB -1.470 40.619 42.059 0.049 0.000 2.043 157 L HN 0.116 nan 8.230 nan 0.000 0.847 158 K N 0.552 120.949 120.400 -0.005 0.000 2.401 158 K HA 0.314 4.634 4.320 -0.000 0.000 0.278 158 K C 1.328 177.838 176.600 -0.150 0.000 1.018 158 K CA 0.833 57.111 56.287 -0.014 0.000 0.981 158 K CB 0.680 33.216 32.500 0.060 0.000 0.933 158 K HN 0.306 nan 8.250 nan 0.000 0.477 159 G N 1.575 110.205 108.800 -0.283 0.000 2.199 159 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.254 159 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.254 159 G C 0.734 175.461 174.900 -0.289 0.000 0.982 159 G CA 0.461 45.142 45.100 -0.698 0.000 0.632 159 G HN 1.110 nan 8.290 nan 0.000 0.529 160 G N -1.631 107.066 108.800 -0.172 0.000 2.352 160 G HA2 0.449 4.409 3.960 -0.000 0.000 0.204 160 G HA3 0.449 4.409 3.960 -0.000 0.000 0.204 160 G C 0.566 175.326 174.900 -0.233 0.000 1.004 160 G CA 1.183 46.202 45.100 -0.135 0.000 0.648 160 G HN 2.504 nan 8.290 nan 0.000 0.491 161 A N -1.508 121.015 122.820 -0.496 0.000 2.506 161 A HA 0.636 4.956 4.320 -0.000 0.000 0.305 161 A C -1.811 175.275 177.584 -0.829 0.000 1.166 161 A CA -0.326 51.312 52.037 -0.666 0.000 0.638 161 A CB 0.168 18.754 19.000 -0.689 0.000 1.336 161 A HN 0.768 nan 8.150 nan 0.000 0.493 162 W N 0.565 121.373 121.300 -0.820 0.000 2.335 162 W HA 0.654 5.314 4.660 -0.000 0.000 0.306 162 W C -1.252 174.893 176.519 -0.624 0.000 1.216 162 W CA -0.661 56.352 57.345 -0.554 0.000 1.237 162 W CB 0.163 29.437 29.460 -0.310 0.000 1.243 162 W HN 0.346 nan 8.180 nan 0.000 0.493 163 F N 3.159 123.242 119.950 0.221 0.000 2.522 163 F HA 0.425 4.952 4.527 -0.000 0.000 0.324 163 F C -0.012 175.945 175.800 0.261 0.000 1.077 163 F CA -1.490 56.625 58.000 0.192 0.000 0.944 163 F CB 0.890 39.939 39.000 0.081 0.000 1.175 163 F HN -0.085 nan 8.300 nan 0.000 0.468 164 L N 1.919 123.349 121.223 0.345 0.000 2.397 164 L HA 0.790 5.130 4.340 -0.000 0.000 0.271 164 L C 0.166 177.182 176.870 0.244 0.000 1.148 164 L CA 0.597 55.523 54.840 0.144 0.000 0.825 164 L CB 0.591 42.638 42.059 -0.020 0.000 1.117 164 L HN 0.779 nan 8.230 nan 0.000 0.456 165 G N 2.339 111.181 108.800 0.070 0.000 2.428 165 G HA2 0.515 4.475 3.960 -0.000 0.000 0.304 165 G HA3 0.515 4.475 3.960 -0.000 0.000 0.304 165 G C -1.733 173.132 174.900 -0.059 0.000 1.303 165 G CA -0.311 44.852 45.100 0.105 0.000 0.825 165 G HN 0.786 nan 8.290 nan 0.000 0.484 166 A N 0.223 123.049 122.820 0.010 0.000 2.671 166 A HA 0.701 5.021 4.320 -0.000 0.000 0.306 166 A C 0.380 177.943 177.584 -0.036 0.000 1.473 166 A CA 0.827 52.864 52.037 -0.000 0.000 1.155 166 A CB -0.434 18.590 19.000 0.041 0.000 1.123 166 A HN 1.617 nan 8.150 nan 0.000 0.545 167 T N 0.841 115.321 114.554 -0.123 0.000 2.786 167 T HA 0.328 4.678 4.350 -0.000 0.000 0.316 167 T C -1.403 173.265 174.700 -0.053 0.000 1.503 167 T CA -0.624 61.376 62.100 -0.165 0.000 1.019 167 T CB 1.126 69.586 68.868 -0.679 0.000 1.415 167 T HN 0.538 nan 8.240 nan 0.000 0.496 168 E N 2.021 122.157 120.200 -0.107 0.000 2.283 168 E HA 0.474 4.824 4.350 -0.000 0.000 0.271 168 E C -2.312 174.134 176.600 -0.256 0.000 1.031 168 E CA -1.789 54.444 56.400 -0.279 0.000 0.868 168 E CB 1.358 30.876 29.700 -0.302 0.000 1.094 168 E HN 0.405 nan 8.360 nan 0.000 0.401 169 P HA 0.156 nan 4.420 nan 0.000 0.285 169 P C -0.894 176.285 177.300 -0.201 0.000 1.259 169 P CA -0.341 62.564 63.100 -0.326 0.000 0.794 169 P CB 0.177 31.714 31.700 -0.271 0.000 0.940 170 Y N 0.754 121.041 120.300 -0.021 0.000 2.610 170 Y HA 0.073 4.623 4.550 -0.000 0.000 0.332 170 Y C 1.309 177.208 175.900 -0.001 0.000 1.201 170 Y CA 0.111 58.224 58.100 0.021 0.000 1.465 170 Y CB -0.559 37.985 38.460 0.140 0.000 1.283 170 Y HN 0.442 nan 8.280 nan 0.000 0.563 171 H N 2.557 121.663 119.070 0.060 0.000 2.899 171 H HA 0.294 4.850 4.556 -0.000 0.000 0.303 171 H C -0.973 174.322 175.328 -0.055 0.000 1.042 171 H CA -0.614 55.418 56.048 -0.027 0.000 1.479 171 H CB 0.186 29.947 29.762 -0.002 0.000 1.493 171 H HN 0.401 nan 8.280 nan 0.000 0.534 172 V N 7.406 127.174 119.914 -0.242 0.000 2.364 172 V HA 0.196 4.316 4.120 -0.000 0.000 0.272 172 V C 0.302 176.132 176.094 -0.439 0.000 1.036 172 V CA -0.432 61.628 62.300 -0.399 0.000 0.880 172 V CB 0.965 32.440 31.823 -0.581 0.000 0.991 172 V HN 0.528 nan 8.190 nan 0.000 0.460 173 V N 6.027 125.722 119.914 -0.365 0.000 3.096 173 V HA 0.749 4.869 4.120 -0.000 0.000 0.319 173 V C -0.606 175.319 176.094 -0.280 0.000 1.103 173 V CA -0.336 61.712 62.300 -0.420 0.000 1.016 173 V CB 2.610 34.150 31.823 -0.472 0.000 1.090 173 V HN 0.569 nan 8.190 nan 0.000 0.449 174 V N 2.754 122.458 119.914 -0.351 0.000 2.888 174 V HA 0.555 4.675 4.120 -0.000 0.000 0.309 174 V C -1.482 174.417 176.094 -0.325 0.000 1.114 174 V CA -0.590 61.598 62.300 -0.187 0.000 0.940 174 V CB 2.171 33.967 31.823 -0.046 0.000 1.021 174 V HN 0.709 nan 8.190 nan 0.000 0.426 175 F N 4.258 124.283 119.950 0.125 0.000 2.411 175 F HA 0.588 5.115 4.527 -0.000 0.000 0.352 175 F C 0.201 176.090 175.800 0.149 0.000 1.123 175 F CA -0.453 57.589 58.000 0.071 0.000 1.044 175 F CB 1.422 40.319 39.000 -0.172 0.000 1.135 175 F HN 0.234 nan 8.300 nan 0.000 0.461 176 K N 4.209 124.857 120.400 0.413 0.000 2.244 176 K HA 0.362 4.682 4.320 -0.000 0.000 0.260 176 K C -0.481 176.373 176.600 0.424 0.000 0.951 176 K CA -0.784 55.731 56.287 0.381 0.000 0.826 176 K CB 1.035 33.741 32.500 0.344 0.000 1.108 176 K HN 0.565 nan 8.250 nan 0.000 0.433 177 K N 1.884 122.475 120.400 0.319 0.000 2.524 177 K HA 0.023 4.343 4.320 -0.000 0.000 0.279 177 K C -0.370 176.217 176.600 -0.023 0.000 0.993 177 K CA 0.182 56.533 56.287 0.106 0.000 1.030 177 K CB 0.706 33.222 32.500 0.026 0.000 0.891 177 K HN 0.635 nan 8.250 nan 0.000 0.488 178 A N 4.866 127.507 122.820 -0.298 0.000 2.386 178 A HA 0.626 4.946 4.320 -0.000 0.000 0.308 178 A C -2.532 174.887 177.584 -0.276 0.000 1.128 178 A CA -1.725 50.038 52.037 -0.456 0.000 0.789 178 A CB 0.918 19.293 19.000 -1.040 0.000 1.325 178 A HN 0.431 nan 8.150 nan 0.000 0.437 179 P HA 0.250 nan 4.420 nan 0.000 0.272 179 P C -2.494 174.733 177.300 -0.120 0.000 1.223 179 P CA -0.929 62.117 63.100 -0.089 0.000 0.784 179 P CB 0.101 31.796 31.700 -0.009 0.000 0.923 180 P HA 0.099 nan 4.420 nan 0.000 0.256 180 P C -1.855 175.412 177.300 -0.056 0.000 1.688 180 P CA 0.154 63.199 63.100 -0.090 0.000 1.162 180 P CB 0.386 32.041 31.700 -0.074 0.000 1.870 181 A N 0.000 122.790 122.820 -0.050 0.000 2.254 181 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 181 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 181 A CB 0.000 19.007 19.000 0.012 0.000 0.831 181 A HN 0.000 nan 8.150 nan 0.000 0.486