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 3csi_1_A DATA FIRST_RESID 1 DATA SEQUENCE PPYTVVYFPV RGRCAALRML LADQGQSWKE EVVTVETWQE GSLKASCLYG DATA SEQUENCE QLPKFQDGDL TLYQSNTILR HLGRTLGLYG KDQQEAALVD MVNDGVEDLR DATA SEQUENCE CKYVSLIYTN YEVGKDDYVK ALPGQLKPFE TLLSQNQGGK TFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHEVLAPGCL DAFPLLSAYV GRLSARPKLK AFLASPEYVN DATA SEQUENCE LPINGNGKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.242 177.300 -0.096 0.000 1.155 1 P CA 0.000 63.073 63.100 -0.045 0.000 0.800 1 P CB 0.000 31.709 31.700 0.015 0.000 0.726 2 P HA 0.003 nan 4.420 nan 0.000 0.225 2 P C -0.354 176.734 177.300 -0.353 0.000 1.156 2 P CA 1.112 64.018 63.100 -0.323 0.000 0.787 2 P CB 0.214 31.615 31.700 -0.499 0.000 0.802 3 Y N -0.036 120.235 120.300 -0.049 0.000 2.361 3 Y HA 0.507 5.053 4.550 -0.007 0.000 0.332 3 Y C 0.629 176.432 175.900 -0.162 0.000 1.101 3 Y CA -0.741 57.237 58.100 -0.202 0.000 1.137 3 Y CB 1.268 39.733 38.460 0.008 0.000 1.207 3 Y HN -0.318 nan 8.280 nan 0.000 0.463 4 T N 2.681 117.098 114.554 -0.228 0.000 2.879 4 T HA 0.454 4.799 4.350 -0.009 0.000 0.290 4 T C -0.973 173.642 174.700 -0.142 0.000 0.993 4 T CA -0.668 61.382 62.100 -0.083 0.000 0.975 4 T CB 1.246 70.060 68.868 -0.090 0.000 0.981 4 T HN 0.281 nan 8.240 nan 0.000 0.439 5 V N 3.959 123.969 119.914 0.159 0.000 2.383 5 V HA 0.368 4.482 4.120 -0.009 0.000 0.275 5 V C -0.062 176.128 176.094 0.160 0.000 1.036 5 V CA -0.613 61.820 62.300 0.222 0.000 0.889 5 V CB 1.414 33.414 31.823 0.295 0.000 0.985 5 V HN 0.729 nan 8.190 nan 0.000 0.459 6 V N 6.739 126.718 119.914 0.108 0.000 2.311 6 V HA 0.522 4.637 4.120 -0.009 0.000 0.275 6 V C -0.698 175.465 176.094 0.115 0.000 1.022 6 V CA -0.454 61.895 62.300 0.082 0.000 0.830 6 V CB 0.694 32.541 31.823 0.038 0.000 1.012 6 V HN 0.757 nan 8.190 nan 0.000 0.452 7 Y N 4.180 124.414 120.300 -0.110 0.000 2.656 7 Y HA 0.630 5.175 4.550 -0.009 0.000 0.334 7 Y C -0.483 175.274 175.900 -0.238 0.000 1.179 7 Y CA -2.149 55.822 58.100 -0.214 0.000 1.050 7 Y CB 1.541 39.980 38.460 -0.036 0.000 1.308 7 Y HN 0.485 nan 8.280 nan 0.000 0.456 8 F N 3.994 123.607 119.950 -0.561 0.000 2.586 8 F HA 0.221 4.742 4.527 -0.010 0.000 0.344 8 F C -1.570 174.038 175.800 -0.319 0.000 1.188 8 F CA -1.428 56.270 58.000 -0.504 0.000 1.359 8 F CB -0.116 38.470 39.000 -0.690 0.000 1.129 8 F HN 0.210 nan 8.300 nan 0.000 0.609 9 P HA 0.129 nan 4.420 nan 0.000 0.226 9 P C -0.875 176.437 177.300 0.019 0.000 1.783 9 P CA 0.300 63.424 63.100 0.040 0.000 0.980 9 P CB -0.263 31.460 31.700 0.039 0.000 1.967 10 V N -1.186 118.747 119.914 0.032 0.000 3.159 10 V HA 0.487 4.602 4.120 -0.009 0.000 0.308 10 V C 1.174 177.394 176.094 0.209 0.000 1.190 10 V CA -1.159 61.179 62.300 0.064 0.000 1.037 10 V CB 2.464 34.304 31.823 0.028 0.000 1.060 10 V HN -0.049 nan 8.190 nan 0.000 0.437 11 R N 1.292 121.887 120.500 0.157 0.000 2.052 11 R HA 0.369 4.703 4.340 -0.009 0.000 0.224 11 R C 1.629 178.112 176.300 0.305 0.000 1.165 11 R CA 1.303 57.514 56.100 0.186 0.000 0.939 11 R CB -0.832 29.486 30.300 0.030 0.000 0.834 11 R HN 1.496 nan 8.270 nan 0.000 0.435 12 G N 1.048 110.007 108.800 0.264 0.000 2.634 12 G HA2 -0.407 3.547 3.960 -0.009 0.000 0.309 12 G HA3 -0.407 3.547 3.960 -0.009 0.000 0.309 12 G C 0.458 175.491 174.900 0.223 0.000 1.265 12 G CA 0.795 46.093 45.100 0.330 0.000 0.998 12 G HN 0.410 nan 8.290 nan 0.000 0.551 13 R N -0.692 119.927 120.500 0.197 0.000 2.323 13 R HA 0.211 4.546 4.340 -0.009 0.000 0.198 13 R C 1.862 178.030 176.300 -0.220 0.000 0.988 13 R CA 0.804 56.891 56.100 -0.021 0.000 1.041 13 R CB -0.329 29.962 30.300 -0.015 0.000 0.926 13 R HN 0.406 nan 8.270 nan 0.000 0.476 14 C N -0.897 118.240 119.300 -0.273 0.000 3.070 14 C HA 0.303 4.758 4.460 -0.009 0.000 0.280 14 C C 2.429 177.388 174.990 -0.051 0.000 1.264 14 C CA -0.237 58.627 59.018 -0.256 0.000 1.690 14 C CB 0.037 27.570 27.740 -0.345 0.000 2.049 14 C HN 0.532 nan 8.230 nan 0.000 0.636 15 A N 1.474 124.335 122.820 0.068 0.000 1.883 15 A HA -0.034 4.281 4.320 -0.009 0.000 0.217 15 A C 2.371 180.023 177.584 0.113 0.000 1.186 15 A CA 2.250 54.406 52.037 0.199 0.000 0.624 15 A CB -0.912 18.230 19.000 0.237 0.000 0.822 15 A HN 0.549 nan 8.150 nan 0.000 0.444 16 A N 0.147 122.982 122.820 0.026 0.000 1.877 16 A HA -0.009 4.306 4.320 -0.009 0.000 0.216 16 A C 2.144 179.620 177.584 -0.180 0.000 1.186 16 A CA 1.820 53.848 52.037 -0.016 0.000 0.620 16 A CB -0.839 18.166 19.000 0.009 0.000 0.822 16 A HN 1.098 nan 8.150 nan 0.000 0.443 17 L N -1.778 119.291 121.223 -0.256 0.000 2.141 17 L HA 0.014 4.349 4.340 -0.009 0.000 0.209 17 L C 2.135 178.639 176.870 -0.609 0.000 1.094 17 L CA 1.961 56.536 54.840 -0.442 0.000 0.763 17 L CB -0.695 41.075 42.059 -0.481 0.000 0.908 17 L HN 0.181 nan 8.230 nan 0.000 0.437 18 R N -0.219 119.986 120.500 -0.491 0.000 2.075 18 R HA 0.047 4.382 4.340 -0.009 0.000 0.232 18 R C 2.302 178.092 176.300 -0.849 0.000 1.126 18 R CA 1.880 57.581 56.100 -0.665 0.000 0.963 18 R CB -0.501 29.775 30.300 -0.039 0.000 0.858 18 R HN 0.400 nan 8.270 nan 0.000 0.435 19 M N 0.568 119.853 119.600 -0.525 0.000 2.108 19 M HA -0.188 4.287 4.480 -0.009 0.000 0.261 19 M C 2.405 178.265 176.300 -0.733 0.000 1.066 19 M CA 1.551 56.553 55.300 -0.497 0.000 1.107 19 M CB -0.427 32.129 32.600 -0.073 0.000 1.356 19 M HN 0.243 nan 8.290 nan 0.000 0.406 20 L N 0.759 121.351 121.223 -1.052 0.000 1.989 20 L HA -0.247 4.087 4.340 -0.009 0.000 0.211 20 L C 2.317 178.667 176.870 -0.866 0.000 1.071 20 L CA 1.527 55.441 54.840 -1.544 0.000 0.749 20 L CB -0.264 41.063 42.059 -1.220 0.000 0.890 20 L HN 0.263 nan 8.230 nan 0.000 0.431 21 L N -0.212 120.529 121.223 -0.803 0.000 2.012 21 L HA -0.238 4.096 4.340 -0.009 0.000 0.210 21 L C 2.861 179.523 176.870 -0.347 0.000 1.073 21 L CA 1.353 55.804 54.840 -0.650 0.000 0.748 21 L CB -0.813 40.569 42.059 -1.129 0.000 0.891 21 L HN 0.415 nan 8.230 nan 0.000 0.431 22 A N -0.296 122.264 122.820 -0.433 0.000 1.877 22 A HA -0.295 4.019 4.320 -0.009 0.000 0.216 22 A C 1.983 179.501 177.584 -0.110 0.000 1.186 22 A CA 2.145 54.077 52.037 -0.174 0.000 0.620 22 A CB -0.724 17.963 19.000 -0.522 0.000 0.822 22 A HN 0.419 nan 8.150 nan 0.000 0.443 23 D N -0.927 119.365 120.400 -0.179 0.000 2.182 23 D HA -0.120 4.515 4.640 -0.009 0.000 0.201 23 D C 1.795 178.085 176.300 -0.017 0.000 0.986 23 D CA 1.062 55.041 54.000 -0.035 0.000 0.847 23 D CB -0.006 40.846 40.800 0.087 0.000 0.942 23 D HN 0.356 nan 8.370 nan 0.000 0.467 24 Q N -0.788 118.963 119.800 -0.081 0.000 2.360 24 Q HA 0.200 4.535 4.340 -0.009 0.000 0.202 24 Q C 1.203 177.206 176.000 0.005 0.000 0.915 24 Q CA 0.651 56.429 55.803 -0.040 0.000 0.943 24 Q CB 0.614 29.298 28.738 -0.090 0.000 1.064 24 Q HN 0.359 nan 8.270 nan 0.000 0.511 25 G N 1.734 110.549 108.800 0.026 0.000 2.221 25 G HA2 -0.229 3.726 3.960 -0.009 0.000 0.265 25 G HA3 -0.229 3.726 3.960 -0.009 0.000 0.265 25 G C 0.013 174.975 174.900 0.104 0.000 1.041 25 G CA 0.112 45.251 45.100 0.065 0.000 0.807 25 G HN 0.169 nan 8.290 nan 0.000 0.502 26 Q N 0.082 119.970 119.800 0.148 0.000 2.260 26 Q HA 0.590 4.925 4.340 -0.009 0.000 0.242 26 Q C 0.590 176.810 176.000 0.367 0.000 0.932 26 Q CA 0.223 56.170 55.803 0.240 0.000 0.891 26 Q CB 1.718 30.595 28.738 0.232 0.000 1.222 26 Q HN 0.743 nan 8.270 nan 0.000 0.453 27 S N 1.406 117.305 115.700 0.333 0.000 2.489 27 S HA 0.735 5.200 4.470 -0.009 0.000 0.291 27 S C -1.028 173.860 174.600 0.480 0.000 1.151 27 S CA -0.632 57.738 58.200 0.283 0.000 1.082 27 S CB 0.572 63.830 63.200 0.097 0.000 1.019 27 S HN 0.590 nan 8.310 nan 0.000 0.492 28 W N 2.448 123.819 121.300 0.118 0.000 3.075 28 W HA 0.693 5.348 4.660 -0.007 0.000 0.334 28 W C -1.387 175.175 176.519 0.072 0.000 1.243 28 W CA -1.065 56.362 57.345 0.135 0.000 1.170 28 W CB 0.996 30.569 29.460 0.189 0.000 1.452 28 W HN 0.756 nan 8.180 nan 0.000 0.572 29 K N 1.559 122.051 120.400 0.153 0.000 2.164 29 K HA 0.270 4.584 4.320 -0.009 0.000 0.258 29 K C -0.675 176.010 176.600 0.141 0.000 0.951 29 K CA -0.425 55.874 56.287 0.020 0.000 0.844 29 K CB 1.371 33.885 32.500 0.023 0.000 1.099 29 K HN 0.499 nan 8.250 nan 0.000 0.435 30 E N 3.221 123.457 120.200 0.061 0.000 2.115 30 E HA 0.139 4.484 4.350 -0.009 0.000 0.282 30 E C -1.034 175.624 176.600 0.097 0.000 0.987 30 E CA -0.244 56.247 56.400 0.152 0.000 0.797 30 E CB 1.565 31.353 29.700 0.148 0.000 1.086 30 E HN 0.534 nan 8.360 nan 0.000 0.397 31 E N 1.962 122.225 120.200 0.104 0.000 2.092 31 E HA 0.283 4.628 4.350 -0.009 0.000 0.271 31 E C -0.628 176.014 176.600 0.070 0.000 0.919 31 E CA -0.557 55.884 56.400 0.068 0.000 0.760 31 E CB 1.765 31.494 29.700 0.048 0.000 1.106 31 E HN 0.133 nan 8.360 nan 0.000 0.408 32 V N 3.779 123.729 119.914 0.059 0.000 2.465 32 V HA 0.184 4.299 4.120 -0.009 0.000 0.279 32 V C 0.083 176.196 176.094 0.032 0.000 1.045 32 V CA -0.700 61.631 62.300 0.052 0.000 0.938 32 V CB 1.498 33.357 31.823 0.060 0.000 0.986 32 V HN 0.387 nan 8.190 nan 0.000 0.467 33 V N 4.461 124.367 119.914 -0.013 0.000 2.347 33 V HA 0.372 4.486 4.120 -0.009 0.000 0.280 33 V C 0.597 176.764 176.094 0.123 0.000 1.021 33 V CA -0.445 61.858 62.300 0.004 0.000 0.847 33 V CB 1.664 33.379 31.823 -0.179 0.000 0.990 33 V HN 1.059 nan 8.190 nan 0.000 0.444 34 T N 1.814 116.461 114.554 0.155 0.000 2.882 34 T HA 0.303 4.648 4.350 -0.009 0.000 0.287 34 T C 1.280 176.139 174.700 0.265 0.000 1.014 34 T CA -0.399 61.807 62.100 0.176 0.000 1.049 34 T CB 1.603 70.539 68.868 0.114 0.000 1.001 34 T HN 0.162 nan 8.240 nan 0.000 0.525 35 V N 1.898 121.933 119.914 0.201 0.000 2.380 35 V HA -0.169 3.946 4.120 -0.009 0.000 0.251 35 V C 2.694 178.918 176.094 0.216 0.000 1.063 35 V CA 2.288 64.704 62.300 0.193 0.000 1.055 35 V CB -1.013 30.848 31.823 0.062 0.000 0.657 35 V HN 0.906 nan 8.190 nan 0.000 0.455 36 E N -0.275 120.016 120.200 0.151 0.000 2.047 36 E HA -0.152 4.193 4.350 -0.009 0.000 0.191 36 E C 2.324 179.005 176.600 0.135 0.000 0.987 36 E CA 1.823 58.293 56.400 0.116 0.000 0.799 36 E CB -0.688 29.060 29.700 0.079 0.000 0.752 36 E HN 0.577 nan 8.360 nan 0.000 0.449 37 T N 0.273 114.926 114.554 0.165 0.000 2.746 37 T HA -0.163 4.182 4.350 -0.009 0.000 0.267 37 T C 1.346 176.184 174.700 0.230 0.000 1.039 37 T CA 1.014 63.213 62.100 0.165 0.000 1.142 37 T CB -0.380 68.585 68.868 0.162 0.000 0.866 37 T HN 0.380 nan 8.240 nan 0.000 0.444 38 W N 1.810 123.183 121.300 0.120 0.000 2.355 38 W HA -0.154 4.501 4.660 -0.008 0.000 0.309 38 W C 2.150 178.730 176.519 0.102 0.000 1.206 38 W CA 1.102 58.541 57.345 0.156 0.000 1.284 38 W CB -0.229 29.434 29.460 0.338 0.000 1.145 38 W HN 0.334 nan 8.180 nan 0.000 0.502 39 Q N -0.095 119.810 119.800 0.176 0.000 2.234 39 Q HA -0.261 4.073 4.340 -0.009 0.000 0.206 39 Q C 2.131 178.109 176.000 -0.037 0.000 0.980 39 Q CA 1.558 57.382 55.803 0.036 0.000 0.869 39 Q CB -0.439 28.346 28.738 0.080 0.000 0.912 39 Q HN 0.257 nan 8.270 nan 0.000 0.436 40 E N -0.365 119.824 120.200 -0.019 0.000 2.204 40 E HA -0.174 4.170 4.350 -0.009 0.000 0.195 40 E C 1.267 177.812 176.600 -0.092 0.000 0.990 40 E CA 1.377 57.755 56.400 -0.036 0.000 0.821 40 E CB 0.081 29.777 29.700 -0.007 0.000 0.750 40 E HN 0.473 nan 8.360 nan 0.000 0.477 41 G N -0.402 108.294 108.800 -0.174 0.000 2.232 41 G HA2 -0.278 3.677 3.960 -0.009 0.000 0.226 41 G HA3 -0.278 3.677 3.960 -0.009 0.000 0.226 41 G C 1.386 176.147 174.900 -0.232 0.000 0.996 41 G CA 0.706 45.656 45.100 -0.250 0.000 0.626 41 G HN 0.326 nan 8.290 nan 0.000 0.509 42 S N -0.080 115.531 115.700 -0.148 0.000 2.355 42 S HA 0.030 4.495 4.470 -0.009 0.000 0.222 42 S C 2.233 176.772 174.600 -0.101 0.000 1.031 42 S CA 1.622 59.761 58.200 -0.101 0.000 0.993 42 S CB -0.198 62.971 63.200 -0.051 0.000 0.859 42 S HN 0.714 nan 8.310 nan 0.000 0.453 43 L N 2.354 123.525 121.223 -0.087 0.000 2.017 43 L HA -0.055 4.280 4.340 -0.009 0.000 0.208 43 L C 2.172 178.974 176.870 -0.114 0.000 1.073 43 L CA 1.927 56.755 54.840 -0.021 0.000 0.745 43 L CB -0.554 41.573 42.059 0.113 0.000 0.894 43 L HN 0.175 nan 8.230 nan 0.000 0.432 44 K N -0.504 119.596 120.400 -0.500 0.000 2.063 44 K HA -0.202 4.113 4.320 -0.009 0.000 0.208 44 K C 1.929 178.369 176.600 -0.265 0.000 1.048 44 K CA 1.531 57.408 56.287 -0.684 0.000 0.928 44 K CB -0.316 31.434 32.500 -1.251 0.000 0.713 44 K HN 0.464 nan 8.250 nan 0.000 0.442 45 A N 0.589 123.275 122.820 -0.223 0.000 2.015 45 A HA -0.107 4.207 4.320 -0.009 0.000 0.219 45 A C 1.998 179.523 177.584 -0.098 0.000 1.163 45 A CA 1.824 53.779 52.037 -0.138 0.000 0.646 45 A CB -0.477 18.452 19.000 -0.117 0.000 0.806 45 A HN 0.554 nan 8.150 nan 0.000 0.448 46 S N -1.942 113.714 115.700 -0.074 0.000 2.528 46 S HA 0.063 4.527 4.470 -0.009 0.000 0.219 46 S C 0.575 175.151 174.600 -0.040 0.000 0.985 46 S CA 0.059 58.239 58.200 -0.033 0.000 0.914 46 S CB -0.924 62.282 63.200 0.011 0.000 0.776 46 S HN 0.406 nan 8.310 nan 0.000 0.526 47 C N 2.475 121.730 119.300 -0.074 0.000 2.527 47 C HA 0.396 4.851 4.460 -0.009 0.000 0.396 47 C C 1.858 176.521 174.990 -0.545 0.000 1.289 47 C CA -0.718 58.139 59.018 -0.268 0.000 2.047 47 C CB 0.185 27.935 27.740 0.017 0.000 2.568 47 C HN 0.651 nan 8.230 nan 0.000 0.573 48 L N 3.449 123.985 121.223 -1.145 0.000 2.021 48 L HA -0.175 4.160 4.340 -0.009 0.000 0.215 48 L C 1.205 177.672 176.870 -0.672 0.000 1.074 48 L CA 2.337 56.653 54.840 -0.874 0.000 0.760 48 L CB -0.496 40.964 42.059 -0.997 0.000 0.889 48 L HN 0.803 nan 8.230 nan 0.000 0.433 49 Y N -0.598 119.531 120.300 -0.285 0.000 2.681 49 Y HA 0.489 5.035 4.550 -0.007 0.000 0.267 49 Y C 1.551 177.433 175.900 -0.030 0.000 1.166 49 Y CA -0.244 57.797 58.100 -0.099 0.000 1.209 49 Y CB -0.058 38.381 38.460 -0.036 0.000 1.161 49 Y HN 0.219 nan 8.280 nan 0.000 0.534 50 G N 0.439 109.265 108.800 0.045 0.000 2.168 50 G HA2 -0.254 3.701 3.960 -0.009 0.000 0.257 50 G HA3 -0.254 3.701 3.960 -0.009 0.000 0.257 50 G C 0.003 175.130 174.900 0.379 0.000 0.997 50 G CA 0.244 45.423 45.100 0.132 0.000 0.708 50 G HN 0.421 nan 8.290 nan 0.000 0.520 51 Q N -1.427 118.597 119.800 0.374 0.000 2.544 51 Q HA 0.781 5.116 4.340 -0.009 0.000 0.291 51 Q C -0.206 175.999 176.000 0.342 0.000 1.068 51 Q CA -1.009 55.045 55.803 0.419 0.000 0.785 51 Q CB 1.952 30.864 28.738 0.289 0.000 1.481 51 Q HN 0.235 nan 8.270 nan 0.000 0.430 52 L N 1.540 122.846 121.223 0.138 0.000 2.322 52 L HA 0.613 4.948 4.340 -0.009 0.000 0.269 52 L C -2.158 174.861 176.870 0.248 0.000 1.012 52 L CA -2.105 52.806 54.840 0.118 0.000 0.815 52 L CB 1.366 43.237 42.059 -0.313 0.000 1.295 52 L HN 0.422 nan 8.230 nan 0.000 0.438 53 P HA 0.139 nan 4.420 nan 0.000 0.275 53 P C -1.441 175.924 177.300 0.108 0.000 1.228 53 P CA -0.420 62.706 63.100 0.044 0.000 0.786 53 P CB 1.240 32.780 31.700 -0.266 0.000 0.927 54 K N 2.052 122.491 120.400 0.065 0.000 2.207 54 K HA 0.533 4.848 4.320 -0.009 0.000 0.255 54 K C -1.755 174.823 176.600 -0.037 0.000 0.941 54 K CA -0.695 55.521 56.287 -0.118 0.000 0.825 54 K CB 0.917 33.387 32.500 -0.050 0.000 1.119 54 K HN 0.361 nan 8.250 nan 0.000 0.430 55 F N 2.352 122.122 119.950 -0.299 0.000 2.569 55 F HA 0.331 4.854 4.527 -0.007 0.000 0.312 55 F C -1.273 174.428 175.800 -0.165 0.000 1.109 55 F CA -0.516 57.376 58.000 -0.181 0.000 0.919 55 F CB 2.317 41.208 39.000 -0.181 0.000 1.211 55 F HN 0.537 nan 8.300 nan 0.000 0.446 56 Q N 3.740 123.154 119.800 -0.643 0.000 2.333 56 Q HA 0.327 4.662 4.340 -0.009 0.000 0.267 56 Q C -1.910 173.747 176.000 -0.571 0.000 1.012 56 Q CA -0.476 55.065 55.803 -0.436 0.000 0.824 56 Q CB 1.564 30.140 28.738 -0.270 0.000 1.290 56 Q HN 0.554 nan 8.270 nan 0.000 0.449 57 D N 3.399 123.679 120.400 -0.200 0.000 2.446 57 D HA 0.472 5.107 4.640 -0.009 0.000 0.251 57 D C 0.648 176.929 176.300 -0.031 0.000 1.137 57 D CA 0.704 54.718 54.000 0.024 0.000 0.890 57 D CB 0.418 41.444 40.800 0.377 0.000 1.071 57 D HN 0.697 nan 8.370 nan 0.000 0.528 58 G N 4.874 113.617 108.800 -0.096 0.000 2.660 58 G HA2 -0.374 3.581 3.960 -0.009 0.000 0.321 58 G HA3 -0.374 3.581 3.960 -0.009 0.000 0.321 58 G C 0.751 175.611 174.900 -0.066 0.000 1.246 58 G CA 0.844 45.897 45.100 -0.079 0.000 1.000 58 G HN 0.627 nan 8.290 nan 0.000 0.550 59 D N 0.340 120.714 120.400 -0.044 0.000 2.339 59 D HA 0.253 4.888 4.640 -0.009 0.000 0.217 59 D C 1.157 177.434 176.300 -0.038 0.000 1.050 59 D CA 0.047 54.023 54.000 -0.039 0.000 0.856 59 D CB 0.007 40.792 40.800 -0.026 0.000 0.922 59 D HN 0.488 nan 8.370 nan 0.000 0.518 60 L N 1.884 123.084 121.223 -0.039 0.000 2.342 60 L HA 0.297 4.632 4.340 -0.009 0.000 0.285 60 L C -0.649 176.177 176.870 -0.073 0.000 1.095 60 L CA 0.133 54.945 54.840 -0.048 0.000 0.843 60 L CB 0.615 42.645 42.059 -0.049 0.000 1.201 60 L HN -0.201 nan 8.230 nan 0.000 0.445 61 T N 6.814 121.323 114.554 -0.076 0.000 2.767 61 T HA 0.545 4.890 4.350 -0.009 0.000 0.288 61 T C -0.062 174.540 174.700 -0.162 0.000 0.963 61 T CA -0.258 61.762 62.100 -0.134 0.000 1.019 61 T CB 0.499 69.305 68.868 -0.103 0.000 0.923 61 T HN 0.416 nan 8.240 nan 0.000 0.468 62 L N 3.347 124.436 121.223 -0.224 0.000 2.342 62 L HA 0.650 4.985 4.340 -0.009 0.000 0.271 62 L C -0.983 175.612 176.870 -0.458 0.000 1.008 62 L CA -1.168 53.559 54.840 -0.189 0.000 0.818 62 L CB 1.411 43.437 42.059 -0.054 0.000 1.296 62 L HN 0.608 nan 8.230 nan 0.000 0.427 63 Y N 0.190 120.537 120.300 0.079 0.000 2.630 63 Y HA 0.556 5.101 4.550 -0.009 0.000 0.337 63 Y C -0.606 175.363 175.900 0.116 0.000 1.051 63 Y CA -0.865 57.306 58.100 0.117 0.000 1.121 63 Y CB 1.487 40.046 38.460 0.166 0.000 1.299 63 Y HN 0.434 nan 8.280 nan 0.000 0.498 64 Q N -0.018 119.939 119.800 0.263 0.000 2.375 64 Q HA -0.120 4.215 4.340 -0.009 0.000 0.245 64 Q C 0.748 176.748 176.000 0.000 0.000 1.129 64 Q CA 0.510 56.389 55.803 0.126 0.000 0.513 64 Q CB -1.042 27.771 28.738 0.126 0.000 0.631 64 Q HN 1.000 nan 8.270 nan 0.000 0.320 65 S N 1.022 116.701 115.700 -0.035 0.000 2.383 65 S HA -0.186 4.279 4.470 -0.009 0.000 0.229 65 S C 1.160 175.678 174.600 -0.136 0.000 1.030 65 S CA 1.509 59.636 58.200 -0.121 0.000 1.002 65 S CB 0.042 63.173 63.200 -0.115 0.000 0.829 65 S HN 0.622 nan 8.310 nan 0.000 0.467 66 N N 1.323 119.976 118.700 -0.078 0.000 2.331 66 N HA -0.009 4.726 4.740 -0.009 0.000 0.180 66 N C 1.666 177.088 175.510 -0.147 0.000 1.019 66 N CA 1.503 54.502 53.050 -0.086 0.000 0.881 66 N CB -0.870 37.608 38.487 -0.013 0.000 0.972 66 N HN 0.505 nan 8.380 nan 0.000 0.435 67 T N 2.068 116.560 114.554 -0.104 0.000 2.708 67 T HA -0.003 4.342 4.350 -0.009 0.000 0.266 67 T C 2.145 176.733 174.700 -0.187 0.000 1.037 67 T CA 0.751 62.790 62.100 -0.102 0.000 1.146 67 T CB -0.145 68.710 68.868 -0.022 0.000 0.865 67 T HN 0.167 nan 8.240 nan 0.000 0.435 68 I N 0.829 121.238 120.570 -0.269 0.000 2.163 68 I HA -0.168 3.997 4.170 -0.009 0.000 0.243 68 I C 2.333 178.153 176.117 -0.494 0.000 1.085 68 I CA 1.279 62.286 61.300 -0.487 0.000 1.347 68 I CB -0.568 37.012 38.000 -0.701 0.000 1.044 68 I HN 0.177 nan 8.210 nan 0.000 0.408 69 L N 0.170 121.131 121.223 -0.438 0.000 2.012 69 L HA -0.236 4.099 4.340 -0.009 0.000 0.210 69 L C 2.845 179.236 176.870 -0.800 0.000 1.073 69 L CA 1.588 56.135 54.840 -0.488 0.000 0.748 69 L CB -0.586 41.305 42.059 -0.280 0.000 0.891 69 L HN 0.173 nan 8.230 nan 0.000 0.431 70 R N -1.342 118.660 120.500 -0.829 0.000 2.092 70 R HA -0.198 4.137 4.340 -0.009 0.000 0.231 70 R C 2.338 178.434 176.300 -0.339 0.000 1.119 70 R CA 1.428 57.009 56.100 -0.866 0.000 0.970 70 R CB -0.431 29.626 30.300 -0.406 0.000 0.864 70 R HN 0.380 nan 8.270 nan 0.000 0.440 71 H N 0.946 119.828 119.070 -0.313 0.000 2.290 71 H HA -0.080 4.470 4.556 -0.009 0.000 0.298 71 H C 1.881 177.102 175.328 -0.179 0.000 1.087 71 H CA 1.824 57.760 56.048 -0.186 0.000 1.291 71 H CB -0.247 29.415 29.762 -0.167 0.000 1.369 71 H HN 0.051 nan 8.280 nan 0.000 0.492 72 L N -0.581 120.397 121.223 -0.409 0.000 2.046 72 L HA -0.077 4.258 4.340 -0.009 0.000 0.208 72 L C 2.887 179.603 176.870 -0.257 0.000 1.077 72 L CA 1.014 55.609 54.840 -0.408 0.000 0.747 72 L CB -1.047 40.728 42.059 -0.473 0.000 0.896 72 L HN 0.516 nan 8.230 nan 0.000 0.432 73 G N -0.007 108.649 108.800 -0.241 0.000 2.599 73 G HA2 -0.356 3.599 3.960 -0.009 0.000 0.219 73 G HA3 -0.356 3.599 3.960 -0.009 0.000 0.219 73 G C 1.740 176.722 174.900 0.137 0.000 1.193 73 G CA 1.159 46.245 45.100 -0.024 0.000 0.778 73 G HN 0.247 nan 8.290 nan 0.000 0.589 74 R N -0.196 120.389 120.500 0.141 0.000 2.080 74 R HA -0.099 4.235 4.340 -0.009 0.000 0.236 74 R C 3.186 179.477 176.300 -0.016 0.000 1.137 74 R CA 2.161 58.316 56.100 0.092 0.000 0.943 74 R CB -0.580 29.729 30.300 0.016 0.000 0.846 74 R HN 0.568 nan 8.270 nan 0.000 0.431 75 T N -1.271 113.207 114.554 -0.126 0.000 2.821 75 T HA -0.069 4.276 4.350 -0.009 0.000 0.267 75 T C 1.673 176.345 174.700 -0.048 0.000 1.046 75 T CA 1.056 63.088 62.100 -0.114 0.000 1.139 75 T CB -0.145 68.600 68.868 -0.205 0.000 0.871 75 T HN 0.205 nan 8.240 nan 0.000 0.454 76 L N 0.615 121.808 121.223 -0.049 0.000 2.607 76 L HA 0.459 4.794 4.340 -0.009 0.000 0.228 76 L C 1.644 178.516 176.870 0.004 0.000 1.123 76 L CA 0.127 54.955 54.840 -0.020 0.000 0.890 76 L CB -0.438 41.595 42.059 -0.043 0.000 1.103 76 L HN 0.554 nan 8.230 nan 0.000 0.468 77 G N 1.527 110.343 108.800 0.026 0.000 2.256 77 G HA2 -0.260 3.694 3.960 -0.009 0.000 0.272 77 G HA3 -0.260 3.694 3.960 -0.009 0.000 0.272 77 G C 0.083 175.018 174.900 0.059 0.000 1.076 77 G CA -0.010 45.117 45.100 0.046 0.000 0.882 77 G HN 0.349 nan 8.290 nan 0.000 0.497 78 L N -0.981 120.302 121.223 0.101 0.000 3.030 78 L HA 0.461 4.796 4.340 -0.009 0.000 0.252 78 L C 0.273 177.249 176.870 0.177 0.000 1.316 78 L CA -0.696 54.197 54.840 0.089 0.000 0.975 78 L CB 0.292 42.410 42.059 0.098 0.000 1.357 78 L HN 0.167 nan 8.230 nan 0.000 0.534 79 Y N 1.077 121.426 120.300 0.082 0.000 2.685 79 Y HA 0.516 5.061 4.550 -0.008 0.000 0.257 79 Y C 0.880 176.805 175.900 0.042 0.000 1.053 79 Y CA -0.470 57.709 58.100 0.131 0.000 1.106 79 Y CB 0.780 39.340 38.460 0.168 0.000 1.193 79 Y HN 0.382 nan 8.280 nan 0.000 0.602 80 G N 1.528 110.422 108.800 0.156 0.000 2.829 80 G HA2 -0.291 3.664 3.960 -0.009 0.000 0.628 80 G HA3 -0.291 3.664 3.960 -0.009 0.000 0.628 80 G C 0.639 175.581 174.900 0.069 0.000 1.412 80 G CA -0.073 45.081 45.100 0.090 0.000 0.864 80 G HN 0.471 nan 8.290 nan 0.000 0.544 81 K N -0.478 119.947 120.400 0.042 0.000 2.352 81 K HA 0.328 4.643 4.320 -0.009 0.000 0.194 81 K C 0.445 177.059 176.600 0.023 0.000 1.038 81 K CA 1.314 57.618 56.287 0.028 0.000 1.023 81 K CB 0.341 32.853 32.500 0.021 0.000 0.840 81 K HN 0.849 nan 8.250 nan 0.000 0.519 82 D N -0.884 119.531 120.400 0.026 0.000 2.677 82 D HA 0.023 4.658 4.640 -0.009 0.000 0.298 82 D C 0.339 176.648 176.300 0.016 0.000 1.250 82 D CA -0.809 53.199 54.000 0.014 0.000 0.888 82 D CB 0.735 41.542 40.800 0.012 0.000 1.397 82 D HN -0.123 nan 8.370 nan 0.000 0.461 83 Q N -0.945 118.857 119.800 0.003 0.000 2.135 83 Q HA -0.162 4.173 4.340 -0.009 0.000 0.204 83 Q C 1.673 177.684 176.000 0.019 0.000 0.981 83 Q CA 1.507 57.309 55.803 -0.000 0.000 0.856 83 Q CB -0.039 28.693 28.738 -0.010 0.000 0.902 83 Q HN 0.454 nan 8.270 nan 0.000 0.425 84 Q N 0.447 120.259 119.800 0.019 0.000 2.084 84 Q HA -0.179 4.156 4.340 -0.009 0.000 0.202 84 Q C 1.777 177.797 176.000 0.034 0.000 0.978 84 Q CA 1.142 56.959 55.803 0.023 0.000 0.844 84 Q CB -0.058 28.689 28.738 0.015 0.000 0.898 84 Q HN 0.524 nan 8.270 nan 0.000 0.426 85 E N 0.715 120.939 120.200 0.039 0.000 2.106 85 E HA -0.105 4.240 4.350 -0.009 0.000 0.192 85 E C 2.013 178.665 176.600 0.087 0.000 0.984 85 E CA 0.740 57.168 56.400 0.048 0.000 0.806 85 E CB -0.058 29.668 29.700 0.043 0.000 0.750 85 E HN 0.308 nan 8.360 nan 0.000 0.458 86 A N 1.660 124.557 122.820 0.127 0.000 1.908 86 A HA -0.171 4.144 4.320 -0.009 0.000 0.218 86 A C 2.395 180.122 177.584 0.239 0.000 1.181 86 A CA 1.800 53.992 52.037 0.258 0.000 0.627 86 A CB -0.589 18.471 19.000 0.099 0.000 0.818 86 A HN 0.297 nan 8.150 nan 0.000 0.445 87 A N -0.213 122.681 122.820 0.124 0.000 1.877 87 A HA -0.030 4.284 4.320 -0.009 0.000 0.216 87 A C 2.156 179.783 177.584 0.073 0.000 1.186 87 A CA 1.495 53.590 52.037 0.097 0.000 0.620 87 A CB -0.615 18.418 19.000 0.054 0.000 0.822 87 A HN 0.482 nan 8.150 nan 0.000 0.443 88 L N -0.499 120.752 121.223 0.046 0.000 2.093 88 L HA -0.140 4.195 4.340 -0.009 0.000 0.208 88 L C 2.475 179.335 176.870 -0.016 0.000 1.085 88 L CA 0.841 55.688 54.840 0.012 0.000 0.755 88 L CB -0.640 41.420 42.059 0.002 0.000 0.904 88 L HN 0.230 nan 8.230 nan 0.000 0.435 89 V N -0.186 119.711 119.914 -0.029 0.000 2.343 89 V HA -0.290 3.825 4.120 -0.009 0.000 0.247 89 V C 2.167 178.159 176.094 -0.170 0.000 1.051 89 V CA 1.900 64.090 62.300 -0.183 0.000 1.036 89 V CB -0.482 31.172 31.823 -0.282 0.000 0.654 89 V HN 0.421 nan 8.190 nan 0.000 0.451 90 D N -0.597 119.825 120.400 0.037 0.000 2.117 90 D HA -0.215 4.420 4.640 -0.009 0.000 0.197 90 D C 2.067 178.406 176.300 0.064 0.000 0.987 90 D CA 1.617 55.689 54.000 0.121 0.000 0.829 90 D CB -0.279 40.647 40.800 0.210 0.000 0.961 90 D HN 0.387 nan 8.370 nan 0.000 0.460 91 M N 0.379 120.004 119.600 0.042 0.000 2.106 91 M HA -0.198 4.277 4.480 -0.009 0.000 0.259 91 M C 1.952 178.272 176.300 0.032 0.000 1.068 91 M CA 1.298 56.614 55.300 0.027 0.000 1.100 91 M CB 0.059 32.664 32.600 0.008 0.000 1.351 91 M HN -0.131 nan 8.290 nan 0.000 0.404 92 V N 0.865 120.788 119.914 0.017 0.000 2.261 92 V HA -0.320 3.794 4.120 -0.009 0.000 0.246 92 V C 2.270 178.416 176.094 0.086 0.000 1.047 92 V CA 2.342 64.688 62.300 0.077 0.000 1.015 92 V CB -1.237 30.580 31.823 -0.010 0.000 0.642 92 V HN 0.632 nan 8.190 nan 0.000 0.446 93 N N 0.022 118.713 118.700 -0.014 0.000 2.120 93 N HA -0.210 4.525 4.740 -0.009 0.000 0.188 93 N C 1.508 177.071 175.510 0.088 0.000 1.024 93 N CA 1.775 54.840 53.050 0.025 0.000 0.852 93 N CB -0.088 38.453 38.487 0.090 0.000 1.003 93 N HN 0.479 nan 8.380 nan 0.000 0.424 94 D N -0.079 120.376 120.400 0.093 0.000 2.144 94 D HA -0.072 4.562 4.640 -0.009 0.000 0.200 94 D C 1.833 178.194 176.300 0.102 0.000 0.978 94 D CA 0.974 55.027 54.000 0.088 0.000 0.833 94 D CB -0.777 40.066 40.800 0.071 0.000 0.961 94 D HN 0.392 nan 8.370 nan 0.000 0.470 95 G N 0.845 109.722 108.800 0.129 0.000 2.446 95 G HA2 -0.237 3.718 3.960 -0.009 0.000 0.217 95 G HA3 -0.237 3.718 3.960 -0.009 0.000 0.217 95 G C 1.866 176.970 174.900 0.339 0.000 1.168 95 G CA 0.951 46.167 45.100 0.194 0.000 0.771 95 G HN 0.244 nan 8.290 nan 0.000 0.551 96 V N 0.982 121.066 119.914 0.283 0.000 2.287 96 V HA -0.183 3.932 4.120 -0.009 0.000 0.248 96 V C 2.686 178.841 176.094 0.101 0.000 1.053 96 V CA 2.381 64.733 62.300 0.087 0.000 1.027 96 V CB -0.413 31.348 31.823 -0.102 0.000 0.646 96 V HN 0.493 nan 8.190 nan 0.000 0.447 97 E N 0.854 121.113 120.200 0.099 0.000 2.058 97 E HA -0.255 4.090 4.350 -0.009 0.000 0.194 97 E C 1.768 178.436 176.600 0.114 0.000 0.997 97 E CA 1.992 58.449 56.400 0.095 0.000 0.801 97 E CB -0.514 29.233 29.700 0.079 0.000 0.746 97 E HN 0.601 nan 8.360 nan 0.000 0.450 98 D N -0.356 120.112 120.400 0.114 0.000 2.116 98 D HA -0.180 4.455 4.640 -0.009 0.000 0.193 98 D C 1.882 178.270 176.300 0.146 0.000 0.998 98 D CA 1.306 55.372 54.000 0.110 0.000 0.836 98 D CB -0.426 40.425 40.800 0.084 0.000 0.951 98 D HN 0.237 nan 8.370 nan 0.000 0.449 99 L N 0.636 121.961 121.223 0.169 0.000 2.093 99 L HA -0.033 4.302 4.340 -0.009 0.000 0.208 99 L C 2.219 179.273 176.870 0.306 0.000 1.085 99 L CA 1.470 56.437 54.840 0.212 0.000 0.755 99 L CB -0.389 41.776 42.059 0.177 0.000 0.904 99 L HN -0.121 nan 8.230 nan 0.000 0.435 100 R N -1.234 119.412 120.500 0.243 0.000 2.096 100 R HA -0.223 4.111 4.340 -0.009 0.000 0.240 100 R C 2.357 178.841 176.300 0.307 0.000 1.139 100 R CA 2.172 58.431 56.100 0.265 0.000 0.952 100 R CB -0.725 29.671 30.300 0.160 0.000 0.854 100 R HN 0.527 nan 8.270 nan 0.000 0.436 101 C N 0.629 120.066 119.300 0.228 0.000 2.413 101 C HA -0.084 4.371 4.460 -0.009 0.000 0.276 101 C C 2.429 177.557 174.990 0.230 0.000 1.248 101 C CA 1.016 60.153 59.018 0.197 0.000 1.742 101 C CB -0.667 27.156 27.740 0.138 0.000 2.017 101 C HN 0.534 nan 8.230 nan 0.000 0.481 102 K N -0.413 120.153 120.400 0.277 0.000 2.026 102 K HA -0.194 4.120 4.320 -0.009 0.000 0.208 102 K C 1.965 178.813 176.600 0.412 0.000 1.048 102 K CA 1.816 58.312 56.287 0.348 0.000 0.929 102 K CB -0.498 32.233 32.500 0.385 0.000 0.713 102 K HN 0.642 nan 8.250 nan 0.000 0.439 103 Y N 1.886 122.394 120.300 0.347 0.000 2.081 103 Y HA -0.312 4.232 4.550 -0.010 0.000 0.280 103 Y C 2.053 177.972 175.900 0.031 0.000 1.163 103 Y CA 1.447 59.617 58.100 0.117 0.000 1.135 103 Y CB -0.436 38.137 38.460 0.190 0.000 0.970 103 Y HN -0.236 nan 8.280 nan 0.000 0.498 104 V N -0.379 119.695 119.914 0.267 0.000 2.332 104 V HA -0.327 3.788 4.120 -0.009 0.000 0.248 104 V C 2.689 178.884 176.094 0.168 0.000 1.055 104 V CA 2.146 64.592 62.300 0.242 0.000 1.038 104 V CB -1.169 30.848 31.823 0.323 0.000 0.651 104 V HN 0.588 nan 8.190 nan 0.000 0.450 105 S N -0.357 115.419 115.700 0.127 0.000 2.368 105 S HA -0.201 4.263 4.470 -0.009 0.000 0.225 105 S C 1.956 176.571 174.600 0.024 0.000 1.030 105 S CA 1.990 60.249 58.200 0.098 0.000 0.999 105 S CB -0.346 62.919 63.200 0.109 0.000 0.844 105 S HN 0.444 nan 8.310 nan 0.000 0.459 106 L N 1.700 122.875 121.223 -0.079 0.000 1.970 106 L HA -0.056 4.279 4.340 -0.009 0.000 0.212 106 L C 2.147 178.914 176.870 -0.172 0.000 1.071 106 L CA 1.837 56.560 54.840 -0.195 0.000 0.751 106 L CB -0.675 41.083 42.059 -0.501 0.000 0.889 106 L HN 0.296 nan 8.230 nan 0.000 0.432 107 I N -0.840 119.529 120.570 -0.336 0.000 2.163 107 I HA -0.327 3.838 4.170 -0.009 0.000 0.243 107 I C 2.470 178.337 176.117 -0.417 0.000 1.085 107 I CA 1.875 62.908 61.300 -0.445 0.000 1.347 107 I CB -1.462 36.068 38.000 -0.784 0.000 1.044 107 I HN 0.334 nan 8.210 nan 0.000 0.408 108 Y N 0.311 120.544 120.300 -0.111 0.000 2.503 108 Y HA -0.062 4.482 4.550 -0.010 0.000 0.278 108 Y C 2.541 178.415 175.900 -0.043 0.000 1.111 108 Y CA 1.238 59.292 58.100 -0.078 0.000 1.270 108 Y CB -0.253 38.169 38.460 -0.064 0.000 1.063 108 Y HN 0.303 nan 8.280 nan 0.000 0.548 109 T N -4.466 110.142 114.554 0.091 0.000 2.964 109 T HA 0.160 4.505 4.350 -0.009 0.000 0.249 109 T C 0.906 175.629 174.700 0.039 0.000 1.000 109 T CA 0.485 62.625 62.100 0.066 0.000 0.992 109 T CB -0.035 68.873 68.868 0.067 0.000 1.087 109 T HN 0.053 nan 8.240 nan 0.000 0.489 110 N N -0.239 118.476 118.700 0.026 0.000 2.381 110 N HA 0.252 4.987 4.740 -0.009 0.000 0.257 110 N C 0.091 175.598 175.510 -0.004 0.000 1.409 110 N CA -0.496 52.562 53.050 0.013 0.000 0.836 110 N CB -0.004 38.488 38.487 0.009 0.000 1.384 110 N HN 0.313 nan 8.380 nan 0.000 0.490 111 Y N 1.269 121.499 120.300 -0.118 0.000 2.097 111 Y HA -0.197 4.348 4.550 -0.008 0.000 0.282 111 Y C 1.646 177.485 175.900 -0.102 0.000 1.152 111 Y CA 2.241 60.248 58.100 -0.155 0.000 1.136 111 Y CB 0.296 38.639 38.460 -0.194 0.000 0.975 111 Y HN 0.124 nan 8.280 nan 0.000 0.498 112 E N -0.475 119.736 120.200 0.019 0.000 2.028 112 E HA -0.148 4.197 4.350 -0.009 0.000 0.190 112 E C 2.395 178.944 176.600 -0.085 0.000 0.984 112 E CA 1.914 58.297 56.400 -0.029 0.000 0.800 112 E CB -0.670 29.063 29.700 0.056 0.000 0.758 112 E HN 0.491 nan 8.360 nan 0.000 0.448 113 V N -1.589 118.297 119.914 -0.047 0.000 2.548 113 V HA 0.071 4.186 4.120 -0.009 0.000 0.249 113 V C 1.936 177.999 176.094 -0.050 0.000 1.055 113 V CA 1.902 64.179 62.300 -0.038 0.000 1.065 113 V CB -0.812 31.003 31.823 -0.013 0.000 0.681 113 V HN 0.238 nan 8.190 nan 0.000 0.462 114 G N -0.518 108.239 108.800 -0.073 0.000 2.683 114 G HA2 -0.068 3.887 3.960 -0.009 0.000 0.213 114 G HA3 -0.068 3.887 3.960 -0.009 0.000 0.213 114 G C 1.498 176.357 174.900 -0.069 0.000 1.142 114 G CA 0.516 45.587 45.100 -0.048 0.000 0.793 114 G HN 0.537 nan 8.290 nan 0.000 0.534 115 K N 0.519 120.795 120.400 -0.207 0.000 2.032 115 K HA -0.159 4.156 4.320 -0.009 0.000 0.209 115 K C 1.964 178.532 176.600 -0.054 0.000 1.048 115 K CA 1.816 57.953 56.287 -0.250 0.000 0.927 115 K CB -0.205 31.986 32.500 -0.516 0.000 0.712 115 K HN 0.246 nan 8.250 nan 0.000 0.441 116 D N 0.358 120.730 120.400 -0.047 0.000 2.092 116 D HA -0.174 4.461 4.640 -0.009 0.000 0.193 116 D C 1.496 177.819 176.300 0.039 0.000 0.994 116 D CA 1.739 55.739 54.000 -0.000 0.000 0.828 116 D CB 0.007 40.801 40.800 -0.010 0.000 0.963 116 D HN 0.215 nan 8.370 nan 0.000 0.450 117 D N -1.058 119.367 120.400 0.043 0.000 2.117 117 D HA -0.184 4.450 4.640 -0.009 0.000 0.197 117 D C 1.688 178.035 176.300 0.078 0.000 0.987 117 D CA 0.706 54.736 54.000 0.050 0.000 0.829 117 D CB -0.469 40.359 40.800 0.045 0.000 0.961 117 D HN 0.376 nan 8.370 nan 0.000 0.460 118 Y N 1.266 121.563 120.300 -0.004 0.000 2.114 118 Y HA -0.244 4.308 4.550 0.003 0.000 0.284 118 Y C 2.280 178.213 175.900 0.055 0.000 1.143 118 Y CA 1.296 59.413 58.100 0.028 0.000 1.135 118 Y CB -0.228 38.238 38.460 0.009 0.000 0.980 118 Y HN -0.201 nan 8.280 nan 0.000 0.499 119 V N 0.438 120.513 119.914 0.268 0.000 2.343 119 V HA -0.330 3.785 4.120 -0.009 0.000 0.247 119 V C 2.191 178.335 176.094 0.082 0.000 1.051 119 V CA 2.307 64.722 62.300 0.192 0.000 1.036 119 V CB -0.637 31.280 31.823 0.156 0.000 0.654 119 V HN 0.306 nan 8.190 nan 0.000 0.451 120 K N 0.289 120.719 120.400 0.049 0.000 2.103 120 K HA -0.134 4.181 4.320 -0.009 0.000 0.207 120 K C 2.183 178.780 176.600 -0.005 0.000 1.048 120 K CA 1.583 57.883 56.287 0.021 0.000 0.930 120 K CB -0.443 32.066 32.500 0.015 0.000 0.716 120 K HN 0.495 nan 8.250 nan 0.000 0.444 121 A N 0.525 123.317 122.820 -0.046 0.000 2.066 121 A HA -0.071 4.244 4.320 -0.009 0.000 0.218 121 A C 1.937 179.456 177.584 -0.109 0.000 1.157 121 A CA 0.704 52.686 52.037 -0.091 0.000 0.670 121 A CB -0.335 18.577 19.000 -0.147 0.000 0.804 121 A HN 0.225 nan 8.150 nan 0.000 0.453 122 L N 0.576 121.738 121.223 -0.102 0.000 2.042 122 L HA -0.047 4.288 4.340 -0.009 0.000 0.210 122 L C -0.819 176.073 176.870 0.038 0.000 1.076 122 L CA 2.302 57.099 54.840 -0.071 0.000 0.749 122 L CB -1.114 40.978 42.059 0.054 0.000 0.893 122 L HN 0.162 nan 8.230 nan 0.000 0.432 123 P HA -0.100 nan 4.420 nan 0.000 0.216 123 P C 1.657 179.092 177.300 0.226 0.000 1.150 123 P CA 1.719 65.006 63.100 0.311 0.000 0.837 123 P CB -0.417 31.410 31.700 0.212 0.000 0.786 124 G N -0.064 108.782 108.800 0.076 0.000 2.442 124 G HA2 -0.259 3.696 3.960 -0.009 0.000 0.219 124 G HA3 -0.259 3.696 3.960 -0.009 0.000 0.219 124 G C 1.548 176.413 174.900 -0.058 0.000 1.141 124 G CA 0.671 45.777 45.100 0.010 0.000 0.763 124 G HN 0.239 nan 8.290 nan 0.000 0.554 125 Q N -0.232 119.519 119.800 -0.082 0.000 2.245 125 Q HA 0.191 4.526 4.340 -0.009 0.000 0.201 125 Q C 2.664 178.581 176.000 -0.138 0.000 0.955 125 Q CA 0.432 56.164 55.803 -0.117 0.000 0.870 125 Q CB -0.043 28.622 28.738 -0.122 0.000 0.945 125 Q HN 0.503 nan 8.270 nan 0.000 0.461 126 L N 0.188 121.303 121.223 -0.180 0.000 2.307 126 L HA -0.002 4.332 4.340 -0.009 0.000 0.211 126 L C 2.447 178.975 176.870 -0.570 0.000 1.099 126 L CA 0.434 55.093 54.840 -0.301 0.000 0.816 126 L CB -0.266 41.504 42.059 -0.482 0.000 0.952 126 L HN 0.122 nan 8.230 nan 0.000 0.455 127 K N 0.889 120.980 120.400 -0.516 0.000 2.074 127 K HA -0.195 4.120 4.320 -0.009 0.000 0.209 127 K C -0.568 175.844 176.600 -0.314 0.000 1.048 127 K CA 1.649 57.739 56.287 -0.329 0.000 0.926 127 K CB -0.713 31.806 32.500 0.030 0.000 0.713 127 K HN 0.166 nan 8.250 nan 0.000 0.444 128 P HA -0.151 nan 4.420 nan 0.000 0.217 128 P C 0.716 177.700 177.300 -0.527 0.000 1.148 128 P CA 1.302 64.097 63.100 -0.508 0.000 0.828 128 P CB -0.061 31.212 31.700 -0.711 0.000 0.783 129 F N -0.241 119.560 119.950 -0.248 0.000 2.259 129 F HA -0.064 4.485 4.527 0.036 0.000 0.298 129 F C 2.478 178.112 175.800 -0.277 0.000 1.088 129 F CA 0.974 58.811 58.000 -0.272 0.000 1.358 129 F CB -1.304 37.513 39.000 -0.304 0.000 1.040 129 F HN -0.043 nan 8.300 nan 0.000 0.505 130 E N 0.486 120.600 120.200 -0.143 0.000 2.051 130 E HA -0.155 4.190 4.350 -0.009 0.000 0.192 130 E C 2.068 178.633 176.600 -0.058 0.000 0.991 130 E CA 2.112 58.464 56.400 -0.080 0.000 0.799 130 E CB -0.481 29.237 29.700 0.029 0.000 0.748 130 E HN 0.234 nan 8.360 nan 0.000 0.449 131 T N 1.185 115.690 114.554 -0.081 0.000 2.635 131 T HA -0.200 4.145 4.350 -0.009 0.000 0.267 131 T C 1.850 176.504 174.700 -0.078 0.000 1.040 131 T CA 1.683 63.739 62.100 -0.074 0.000 1.156 131 T CB -0.457 68.352 68.868 -0.098 0.000 0.863 131 T HN 0.129 nan 8.240 nan 0.000 0.430 132 L N 0.309 121.472 121.223 -0.100 0.000 2.013 132 L HA -0.145 4.190 4.340 -0.009 0.000 0.212 132 L C 2.607 179.433 176.870 -0.074 0.000 1.073 132 L CA 1.363 56.155 54.840 -0.080 0.000 0.753 132 L CB -0.679 41.339 42.059 -0.068 0.000 0.890 132 L HN 0.259 nan 8.230 nan 0.000 0.432 133 L N -0.452 120.711 121.223 -0.100 0.000 2.012 133 L HA -0.244 4.091 4.340 -0.009 0.000 0.210 133 L C 2.913 179.749 176.870 -0.058 0.000 1.073 133 L CA 1.734 56.512 54.840 -0.103 0.000 0.748 133 L CB -0.664 41.306 42.059 -0.149 0.000 0.891 133 L HN 0.458 nan 8.230 nan 0.000 0.431 134 S N -0.686 114.988 115.700 -0.044 0.000 2.400 134 S HA -0.260 4.205 4.470 -0.009 0.000 0.232 134 S C 1.702 176.287 174.600 -0.025 0.000 1.025 134 S CA 1.162 59.347 58.200 -0.025 0.000 0.993 134 S CB -0.330 62.861 63.200 -0.015 0.000 0.808 134 S HN 0.540 nan 8.310 nan 0.000 0.478 135 Q N 0.732 120.513 119.800 -0.030 0.000 2.360 135 Q HA 0.301 4.636 4.340 -0.009 0.000 0.202 135 Q C -0.239 175.749 176.000 -0.020 0.000 0.915 135 Q CA -0.086 55.703 55.803 -0.024 0.000 0.943 135 Q CB 0.057 28.779 28.738 -0.028 0.000 1.064 135 Q HN 0.524 nan 8.270 nan 0.000 0.511 136 N N 0.871 119.558 118.700 -0.022 0.000 2.626 136 N HA 0.030 4.765 4.740 -0.009 0.000 0.249 136 N C -0.932 174.569 175.510 -0.014 0.000 1.021 136 N CA -0.082 52.960 53.050 -0.013 0.000 0.886 136 N CB 0.378 38.859 38.487 -0.010 0.000 1.149 136 N HN -0.049 nan 8.380 nan 0.000 0.517 137 Q N 1.945 121.739 119.800 -0.010 0.000 2.481 137 Q HA -0.188 4.147 4.340 -0.009 0.000 0.272 137 Q C 0.696 176.683 176.000 -0.021 0.000 1.157 137 Q CA 1.124 56.919 55.803 -0.014 0.000 0.935 137 Q CB -2.066 26.663 28.738 -0.016 0.000 1.338 137 Q HN 1.067 nan 8.270 nan 0.000 0.494 138 G N -1.090 107.699 108.800 -0.019 0.000 2.187 138 G HA2 -0.156 3.799 3.960 -0.009 0.000 0.261 138 G HA3 -0.156 3.799 3.960 -0.009 0.000 0.261 138 G C 0.890 175.777 174.900 -0.022 0.000 1.000 138 G CA 1.188 46.278 45.100 -0.018 0.000 0.718 138 G HN 1.711 nan 8.290 nan 0.000 0.519 139 G N -1.194 107.587 108.800 -0.031 0.000 2.148 139 G HA2 -0.289 3.666 3.960 -0.009 0.000 0.254 139 G HA3 -0.289 3.666 3.960 -0.009 0.000 0.254 139 G C 1.094 175.971 174.900 -0.038 0.000 0.981 139 G CA 1.249 46.327 45.100 -0.037 0.000 0.670 139 G HN 0.774 nan 8.290 nan 0.000 0.528 140 K N 0.114 120.481 120.400 -0.055 0.000 2.418 140 K HA 0.077 4.392 4.320 -0.009 0.000 0.195 140 K C 2.177 178.678 176.600 -0.166 0.000 1.035 140 K CA 1.681 57.920 56.287 -0.081 0.000 1.003 140 K CB 0.007 32.469 32.500 -0.062 0.000 0.793 140 K HN 0.762 nan 8.250 nan 0.000 0.494 141 T N -2.421 112.010 114.554 -0.205 0.000 2.709 141 T HA 0.341 4.686 4.350 -0.009 0.000 0.174 141 T C 0.446 174.713 174.700 -0.720 0.000 0.774 141 T CA -0.371 61.445 62.100 -0.474 0.000 1.309 141 T CB -0.030 68.707 68.868 -0.218 0.000 2.586 141 T HN -0.115 nan 8.240 nan 0.000 0.401 142 F N -0.751 119.231 119.950 0.054 0.000 2.661 142 F HA 0.665 5.186 4.527 -0.011 0.000 0.347 142 F C 1.213 177.037 175.800 0.040 0.000 1.086 142 F CA -1.453 56.604 58.000 0.095 0.000 1.016 142 F CB 0.778 39.782 39.000 0.007 0.000 1.368 142 F HN 0.176 nan 8.300 nan 0.000 0.505 143 I N 0.484 121.192 120.570 0.230 0.000 2.361 143 I HA -0.022 4.143 4.170 -0.009 0.000 0.251 143 I C 0.029 176.150 176.117 0.007 0.000 1.133 143 I CA 1.369 62.664 61.300 -0.008 0.000 1.413 143 I CB 0.026 37.974 38.000 -0.088 0.000 1.073 143 I HN 0.101 nan 8.210 nan 0.000 0.424 144 V N 0.782 120.721 119.914 0.042 0.000 2.577 144 V HA 0.713 4.828 4.120 -0.009 0.000 0.303 144 V C 0.448 176.580 176.094 0.063 0.000 1.042 144 V CA -0.399 61.913 62.300 0.021 0.000 0.872 144 V CB 0.544 32.349 31.823 -0.030 0.000 0.998 144 V HN 0.580 nan 8.190 nan 0.000 0.423 145 G N 5.057 113.894 108.800 0.062 0.000 2.575 145 G HA2 -0.234 3.720 3.960 -0.009 0.000 0.267 145 G HA3 -0.234 3.720 3.960 -0.009 0.000 0.267 145 G C 0.020 175.012 174.900 0.154 0.000 1.264 145 G CA 0.650 45.796 45.100 0.077 0.000 0.935 145 G HN 1.165 nan 8.290 nan 0.000 0.568 146 D N -0.198 120.297 120.400 0.158 0.000 2.479 146 D HA 0.310 4.945 4.640 -0.009 0.000 0.218 146 D C 0.856 177.351 176.300 0.326 0.000 1.177 146 D CA 0.772 54.928 54.000 0.259 0.000 0.830 146 D CB 0.112 40.998 40.800 0.143 0.000 1.014 146 D HN 0.991 nan 8.370 nan 0.000 0.503 147 Q N -0.365 119.487 119.800 0.087 0.000 2.413 147 Q HA 0.445 4.780 4.340 -0.009 0.000 0.276 147 Q C -0.603 174.894 176.000 -0.838 0.000 1.099 147 Q CA -1.163 54.457 55.803 -0.305 0.000 0.814 147 Q CB 2.051 30.693 28.738 -0.161 0.000 1.379 147 Q HN 0.125 nan 8.270 nan 0.000 0.436 148 I N 2.311 122.040 120.570 -1.401 0.000 2.692 148 I HA 0.086 4.251 4.170 -0.009 0.000 0.284 148 I C -0.317 175.498 176.117 -0.503 0.000 1.159 148 I CA 0.469 61.050 61.300 -1.199 0.000 1.423 148 I CB 0.750 38.148 38.000 -1.004 0.000 1.380 148 I HN 0.928 nan 8.210 nan 0.000 0.580 149 S N 5.339 120.801 115.700 -0.396 0.000 2.671 149 S HA 0.347 4.812 4.470 -0.009 0.000 0.299 149 S C 0.644 175.122 174.600 -0.203 0.000 1.116 149 S CA -0.703 57.337 58.200 -0.266 0.000 0.912 149 S CB 1.237 64.231 63.200 -0.343 0.000 1.130 149 S HN 0.643 nan 8.310 nan 0.000 0.501 150 F N 0.404 120.292 119.950 -0.103 0.000 2.202 150 F HA 0.127 4.652 4.527 -0.004 0.000 0.301 150 F C 2.184 177.965 175.800 -0.032 0.000 1.082 150 F CA 0.919 58.913 58.000 -0.011 0.000 1.313 150 F CB -1.117 37.777 39.000 -0.177 0.000 1.024 150 F HN 0.645 nan 8.300 nan 0.000 0.495 151 A N 0.703 123.036 122.820 -0.812 0.000 1.972 151 A HA -0.170 4.145 4.320 -0.009 0.000 0.219 151 A C 2.040 179.486 177.584 -0.230 0.000 1.169 151 A CA 1.760 53.492 52.037 -0.507 0.000 0.635 151 A CB -0.991 17.650 19.000 -0.599 0.000 0.810 151 A HN 0.504 nan 8.150 nan 0.000 0.446 152 D N -1.085 119.174 120.400 -0.235 0.000 2.123 152 D HA -0.175 4.460 4.640 -0.009 0.000 0.196 152 D C 1.654 177.846 176.300 -0.180 0.000 0.992 152 D CA 1.594 55.504 54.000 -0.150 0.000 0.833 152 D CB -0.255 40.375 40.800 -0.284 0.000 0.954 152 D HN 0.629 nan 8.370 nan 0.000 0.455 153 Y N 0.927 121.185 120.300 -0.070 0.000 2.200 153 Y HA -0.120 4.427 4.550 -0.006 0.000 0.290 153 Y C 2.282 178.147 175.900 -0.059 0.000 1.137 153 Y CA 0.745 58.801 58.100 -0.072 0.000 1.163 153 Y CB -0.559 37.844 38.460 -0.096 0.000 0.988 153 Y HN -0.062 nan 8.280 nan 0.000 0.518 154 N N 0.482 119.238 118.700 0.093 0.000 2.142 154 N HA -0.142 4.593 4.740 -0.009 0.000 0.186 154 N C 1.804 177.282 175.510 -0.054 0.000 1.023 154 N CA 0.870 53.933 53.050 0.022 0.000 0.852 154 N CB -0.445 38.057 38.487 0.026 0.000 0.998 154 N HN 0.289 nan 8.380 nan 0.000 0.424 155 L N 0.432 121.590 121.223 -0.109 0.000 2.017 155 L HA -0.038 4.297 4.340 -0.009 0.000 0.208 155 L C 2.125 178.952 176.870 -0.071 0.000 1.073 155 L CA 1.364 56.079 54.840 -0.209 0.000 0.745 155 L CB -1.156 40.743 42.059 -0.266 0.000 0.894 155 L HN 0.248 nan 8.230 nan 0.000 0.432 156 L N -0.061 121.180 121.223 0.029 0.000 2.013 156 L HA -0.268 4.067 4.340 -0.009 0.000 0.212 156 L C 2.198 179.085 176.870 0.028 0.000 1.073 156 L CA 2.396 57.253 54.840 0.029 0.000 0.753 156 L CB -1.054 40.978 42.059 -0.045 0.000 0.890 156 L HN 0.527 nan 8.230 nan 0.000 0.432 157 D N -1.117 119.304 120.400 0.036 0.000 2.104 157 D HA -0.260 4.375 4.640 -0.009 0.000 0.194 157 D C 2.195 178.501 176.300 0.011 0.000 0.994 157 D CA 1.627 55.658 54.000 0.052 0.000 0.830 157 D CB -0.208 40.630 40.800 0.063 0.000 0.959 157 D HN 0.322 nan 8.370 nan 0.000 0.452 158 L N 0.109 121.315 121.223 -0.029 0.000 2.013 158 L HA -0.142 4.193 4.340 -0.009 0.000 0.212 158 L C 2.163 179.083 176.870 0.084 0.000 1.073 158 L CA 1.552 56.383 54.840 -0.015 0.000 0.753 158 L CB -0.427 41.563 42.059 -0.116 0.000 0.890 158 L HN 0.200 nan 8.230 nan 0.000 0.432 159 L N -1.404 119.825 121.223 0.010 0.000 2.046 159 L HA -0.231 4.104 4.340 -0.009 0.000 0.208 159 L C 2.491 179.425 176.870 0.107 0.000 1.077 159 L CA 1.233 56.108 54.840 0.058 0.000 0.747 159 L CB -0.626 41.460 42.059 0.045 0.000 0.896 159 L HN 0.305 nan 8.230 nan 0.000 0.432 160 L N 0.132 121.404 121.223 0.081 0.000 2.056 160 L HA -0.199 4.135 4.340 -0.009 0.000 0.207 160 L C 2.563 179.477 176.870 0.074 0.000 1.078 160 L CA 1.370 56.264 54.840 0.089 0.000 0.749 160 L CB -0.498 41.626 42.059 0.108 0.000 0.901 160 L HN 0.341 nan 8.230 nan 0.000 0.433 161 I N -3.297 117.281 120.570 0.013 0.000 2.546 161 I HA -0.220 3.945 4.170 -0.009 0.000 0.255 161 I C 2.193 178.258 176.117 -0.087 0.000 1.163 161 I CA 1.434 62.678 61.300 -0.093 0.000 1.457 161 I CB -0.574 37.228 38.000 -0.330 0.000 1.092 161 I HN 0.196 nan 8.210 nan 0.000 0.434 162 H N 1.198 120.280 119.070 0.020 0.000 2.428 162 H HA 0.024 4.583 4.556 0.005 0.000 0.296 162 H C 2.135 177.547 175.328 0.140 0.000 1.062 162 H CA 1.321 57.448 56.048 0.131 0.000 1.350 162 H CB 0.085 29.925 29.762 0.130 0.000 1.403 162 H HN 0.308 nan 8.280 nan 0.000 0.533 163 E N 0.266 120.585 120.200 0.198 0.000 2.153 163 E HA -0.106 4.239 4.350 -0.009 0.000 0.194 163 E C 2.259 178.930 176.600 0.119 0.000 0.988 163 E CA 0.572 57.062 56.400 0.150 0.000 0.811 163 E CB -0.013 29.761 29.700 0.123 0.000 0.746 163 E HN 0.290 nan 8.360 nan 0.000 0.466 164 V N 1.098 121.074 119.914 0.103 0.000 2.379 164 V HA -0.204 3.910 4.120 -0.009 0.000 0.245 164 V C 2.398 178.553 176.094 0.101 0.000 1.044 164 V CA 1.100 63.451 62.300 0.086 0.000 1.036 164 V CB -0.375 31.487 31.823 0.066 0.000 0.664 164 V HN 0.171 nan 8.190 nan 0.000 0.453 165 L N 0.608 121.907 121.223 0.126 0.000 2.027 165 L HA 0.165 4.500 4.340 -0.009 0.000 0.206 165 L C 1.295 178.248 176.870 0.139 0.000 1.074 165 L CA 2.162 57.087 54.840 0.143 0.000 0.745 165 L CB -0.345 41.807 42.059 0.155 0.000 0.898 165 L HN 0.228 nan 8.230 nan 0.000 0.433 166 A N -0.423 122.496 122.820 0.165 0.000 3.082 166 A HA 0.588 4.903 4.320 -0.009 0.000 0.328 166 A C -2.545 175.121 177.584 0.137 0.000 1.089 166 A CA -1.182 50.949 52.037 0.155 0.000 0.802 166 A CB -0.328 18.796 19.000 0.206 0.000 1.138 166 A HN 0.098 nan 8.150 nan 0.000 0.474 167 P HA 0.226 nan 4.420 nan 0.000 0.261 167 P C 1.227 178.579 177.300 0.086 0.000 1.173 167 P CA 2.294 65.448 63.100 0.091 0.000 0.760 167 P CB 0.692 32.434 31.700 0.069 0.000 0.783 168 G N 2.331 111.184 108.800 0.087 0.000 2.179 168 G HA2 -0.375 3.580 3.960 -0.009 0.000 0.260 168 G HA3 -0.375 3.580 3.960 -0.009 0.000 0.260 168 G C 1.137 176.094 174.900 0.096 0.000 0.977 168 G CA 0.219 45.365 45.100 0.077 0.000 0.641 168 G HN 0.697 nan 8.290 nan 0.000 0.533 169 C N -0.405 118.978 119.300 0.139 0.000 2.419 169 C HA 0.331 4.786 4.460 -0.009 0.000 0.281 169 C C 2.489 177.627 174.990 0.247 0.000 1.336 169 C CA 1.124 60.253 59.018 0.185 0.000 1.770 169 C CB -1.251 26.629 27.740 0.232 0.000 1.929 169 C HN 0.461 nan 8.230 nan 0.000 0.509 170 L N 1.073 122.430 121.223 0.224 0.000 2.554 170 L HA 0.036 4.370 4.340 -0.009 0.000 0.226 170 L C 1.887 178.850 176.870 0.155 0.000 1.137 170 L CA 0.663 55.667 54.840 0.274 0.000 0.863 170 L CB -0.673 41.508 42.059 0.204 0.000 0.985 170 L HN 0.246 nan 8.230 nan 0.000 0.451 171 D N 1.315 121.755 120.400 0.067 0.000 2.221 171 D HA -0.168 4.467 4.640 -0.009 0.000 0.204 171 D C 2.125 178.362 176.300 -0.106 0.000 0.982 171 D CA 1.385 55.381 54.000 -0.006 0.000 0.857 171 D CB 0.171 40.965 40.800 -0.011 0.000 0.934 171 D HN 0.315 nan 8.370 nan 0.000 0.475 172 A N -0.573 122.091 122.820 -0.261 0.000 2.206 172 A HA 0.050 4.365 4.320 -0.009 0.000 0.211 172 A C 0.096 177.171 177.584 -0.849 0.000 1.158 172 A CA 0.228 51.883 52.037 -0.637 0.000 0.761 172 A CB -0.197 18.238 19.000 -0.942 0.000 0.801 172 A HN 0.093 nan 8.150 nan 0.000 0.473 173 F N -1.284 118.674 119.950 0.014 0.000 2.809 173 F HA 0.355 4.825 4.527 -0.095 0.000 0.369 173 F C -2.237 173.572 175.800 0.014 0.000 1.225 173 F CA -2.311 55.695 58.000 0.010 0.000 1.201 173 F CB 1.445 40.455 39.000 0.016 0.000 1.527 173 F HN -0.059 nan 8.300 nan 0.000 0.565 174 P HA -0.132 nan 4.420 nan 0.000 0.217 174 P C 1.833 179.185 177.300 0.087 0.000 1.150 174 P CA 1.410 64.556 63.100 0.076 0.000 0.832 174 P CB 0.471 32.193 31.700 0.037 0.000 0.787 175 L N -1.500 119.777 121.223 0.089 0.000 2.027 175 L HA -0.143 4.192 4.340 -0.009 0.000 0.206 175 L C 2.552 179.470 176.870 0.080 0.000 1.074 175 L CA 1.374 56.250 54.840 0.061 0.000 0.745 175 L CB -1.179 40.894 42.059 0.024 0.000 0.898 175 L HN -0.060 nan 8.230 nan 0.000 0.433 176 L N -0.878 120.397 121.223 0.087 0.000 2.079 176 L HA -0.226 4.109 4.340 -0.009 0.000 0.210 176 L C 2.865 179.840 176.870 0.176 0.000 1.081 176 L CA 1.105 56.000 54.840 0.091 0.000 0.752 176 L CB -0.511 41.575 42.059 0.045 0.000 0.896 176 L HN 0.223 nan 8.230 nan 0.000 0.433 177 S N -0.489 115.305 115.700 0.156 0.000 2.348 177 S HA -0.200 4.264 4.470 -0.009 0.000 0.221 177 S C 2.127 176.789 174.600 0.102 0.000 1.033 177 S CA 1.377 59.653 58.200 0.126 0.000 1.010 177 S CB -0.132 63.131 63.200 0.105 0.000 0.891 177 S HN 0.474 nan 8.310 nan 0.000 0.442 178 A N -0.144 122.732 122.820 0.093 0.000 1.933 178 A HA -0.072 4.243 4.320 -0.009 0.000 0.218 178 A C 1.971 179.599 177.584 0.074 0.000 1.175 178 A CA 1.701 53.776 52.037 0.064 0.000 0.628 178 A CB -1.045 17.982 19.000 0.046 0.000 0.814 178 A HN 0.744 nan 8.150 nan 0.000 0.444 179 Y N 0.717 120.996 120.300 -0.035 0.000 2.114 179 Y HA -0.208 4.348 4.550 0.010 0.000 0.284 179 Y C 2.318 178.191 175.900 -0.045 0.000 1.143 179 Y CA 2.095 60.159 58.100 -0.059 0.000 1.135 179 Y CB -0.482 37.945 38.460 -0.055 0.000 0.980 179 Y HN 0.057 nan 8.280 nan 0.000 0.499 180 V N 0.416 120.365 119.914 0.058 0.000 2.287 180 V HA -0.328 3.787 4.120 -0.009 0.000 0.248 180 V C 2.623 178.672 176.094 -0.074 0.000 1.053 180 V CA 2.073 64.345 62.300 -0.047 0.000 1.027 180 V CB -1.644 30.213 31.823 0.057 0.000 0.646 180 V HN 0.665 nan 8.190 nan 0.000 0.447 181 G N -0.745 108.039 108.800 -0.027 0.000 2.418 181 G HA2 -0.296 3.658 3.960 -0.009 0.000 0.217 181 G HA3 -0.296 3.658 3.960 -0.009 0.000 0.217 181 G C 1.727 176.591 174.900 -0.060 0.000 1.158 181 G CA 0.983 46.066 45.100 -0.028 0.000 0.771 181 G HN 0.441 nan 8.290 nan 0.000 0.545 182 R N -0.181 120.266 120.500 -0.089 0.000 2.062 182 R HA 0.105 4.440 4.340 -0.009 0.000 0.231 182 R C 2.588 178.802 176.300 -0.144 0.000 1.136 182 R CA 0.980 57.012 56.100 -0.114 0.000 0.948 182 R CB -0.335 29.884 30.300 -0.135 0.000 0.845 182 R HN 0.347 nan 8.270 nan 0.000 0.430 183 L N 0.068 121.146 121.223 -0.242 0.000 2.093 183 L HA -0.090 4.244 4.340 -0.009 0.000 0.208 183 L C 2.297 179.094 176.870 -0.120 0.000 1.085 183 L CA 1.146 55.853 54.840 -0.223 0.000 0.755 183 L CB -0.417 41.392 42.059 -0.416 0.000 0.904 183 L HN 0.237 nan 8.230 nan 0.000 0.435 184 S N 0.202 115.837 115.700 -0.109 0.000 2.442 184 S HA -0.073 4.392 4.470 -0.009 0.000 0.236 184 S C 1.901 176.485 174.600 -0.027 0.000 1.007 184 S CA 1.082 59.250 58.200 -0.053 0.000 0.965 184 S CB -0.082 63.095 63.200 -0.039 0.000 0.773 184 S HN 0.490 nan 8.310 nan 0.000 0.504 185 A N 0.991 123.792 122.820 -0.031 0.000 2.275 185 A HA 0.222 4.537 4.320 -0.009 0.000 0.212 185 A C 0.768 178.352 177.584 0.000 0.000 1.201 185 A CA -0.278 51.752 52.037 -0.013 0.000 0.843 185 A CB -0.031 18.959 19.000 -0.016 0.000 0.873 185 A HN 0.324 nan 8.150 nan 0.000 0.492 186 R N 0.719 121.220 120.500 0.003 0.000 2.504 186 R HA 0.084 4.419 4.340 -0.009 0.000 0.291 186 R C -1.746 174.577 176.300 0.037 0.000 0.974 186 R CA -0.994 55.122 56.100 0.027 0.000 1.077 186 R CB 0.110 30.436 30.300 0.043 0.000 0.926 186 R HN 0.153 nan 8.270 nan 0.000 0.407 187 P HA -0.271 nan 4.420 nan 0.000 0.216 187 P C 0.469 177.801 177.300 0.054 0.000 1.167 187 P CA 1.646 64.770 63.100 0.040 0.000 0.914 187 P CB 0.195 31.917 31.700 0.036 0.000 0.793 188 K N -1.355 119.081 120.400 0.060 0.000 2.057 188 K HA -0.113 4.202 4.320 -0.009 0.000 0.206 188 K C 2.046 178.707 176.600 0.103 0.000 1.050 188 K CA 0.907 57.239 56.287 0.075 0.000 0.935 188 K CB -0.896 31.641 32.500 0.062 0.000 0.715 188 K HN 0.011 nan 8.250 nan 0.000 0.439 189 L N 2.159 123.436 121.223 0.090 0.000 2.017 189 L HA -0.177 4.158 4.340 -0.009 0.000 0.208 189 L C 2.139 179.075 176.870 0.110 0.000 1.073 189 L CA 1.827 56.733 54.840 0.111 0.000 0.745 189 L CB -0.462 41.654 42.059 0.095 0.000 0.894 189 L HN 0.044 nan 8.230 nan 0.000 0.432 190 K N -0.894 119.545 120.400 0.065 0.000 2.020 190 K HA -0.231 4.084 4.320 -0.009 0.000 0.212 190 K C 1.982 178.610 176.600 0.047 0.000 1.050 190 K CA 1.681 57.991 56.287 0.039 0.000 0.929 190 K CB -0.282 32.236 32.500 0.029 0.000 0.714 190 K HN 0.467 nan 8.250 nan 0.000 0.443 191 A N 0.648 123.512 122.820 0.072 0.000 1.902 191 A HA -0.187 4.128 4.320 -0.009 0.000 0.217 191 A C 2.000 179.644 177.584 0.099 0.000 1.181 191 A CA 1.466 53.548 52.037 0.075 0.000 0.623 191 A CB -0.817 18.233 19.000 0.082 0.000 0.818 191 A HN 0.513 nan 8.150 nan 0.000 0.443 192 F N 0.666 120.616 119.950 0.001 0.000 2.095 192 F HA -0.154 4.367 4.527 -0.010 0.000 0.298 192 F C 1.870 177.628 175.800 -0.071 0.000 1.104 192 F CA 1.774 59.775 58.000 0.002 0.000 1.232 192 F CB -0.291 38.720 39.000 0.018 0.000 0.987 192 F HN 0.139 nan 8.300 nan 0.000 0.475 193 L N -0.212 120.911 121.223 -0.167 0.000 2.191 193 L HA -0.164 4.170 4.340 -0.009 0.000 0.212 193 L C 2.479 179.260 176.870 -0.149 0.000 1.103 193 L CA 1.097 55.699 54.840 -0.397 0.000 0.769 193 L CB -0.946 40.966 42.059 -0.245 0.000 0.908 193 L HN 0.274 nan 8.230 nan 0.000 0.438 194 A N -0.746 122.031 122.820 -0.070 0.000 2.238 194 A HA 0.069 4.384 4.320 -0.009 0.000 0.210 194 A C 1.260 178.832 177.584 -0.019 0.000 1.179 194 A CA 0.304 52.334 52.037 -0.012 0.000 0.827 194 A CB -0.209 18.792 19.000 0.002 0.000 0.856 194 A HN 0.397 nan 8.150 nan 0.000 0.488 195 S N -0.267 115.390 115.700 -0.071 0.000 2.592 195 S HA 0.358 4.823 4.470 -0.009 0.000 0.271 195 S C -1.592 172.976 174.600 -0.053 0.000 1.326 195 S CA -0.959 57.205 58.200 -0.060 0.000 1.024 195 S CB 0.990 64.148 63.200 -0.070 0.000 0.921 195 S HN 0.071 nan 8.310 nan 0.000 0.527 196 P HA -0.181 nan 4.420 nan 0.000 0.218 196 P C 1.355 178.638 177.300 -0.028 0.000 1.148 196 P CA 1.654 64.740 63.100 -0.023 0.000 0.822 196 P CB -0.180 31.512 31.700 -0.013 0.000 0.784 197 E N -1.708 118.476 120.200 -0.027 0.000 2.268 197 E HA -0.226 4.119 4.350 -0.009 0.000 0.195 197 E C 1.775 178.378 176.600 0.006 0.000 0.995 197 E CA 0.778 57.186 56.400 0.013 0.000 0.836 197 E CB -0.750 28.991 29.700 0.069 0.000 0.763 197 E HN 0.264 nan 8.360 nan 0.000 0.491 198 Y N 0.737 120.860 120.300 -0.295 0.000 2.314 198 Y HA 0.079 4.623 4.550 -0.010 0.000 0.294 198 Y C 2.147 177.957 175.900 -0.150 0.000 1.139 198 Y CA 0.736 58.648 58.100 -0.314 0.000 1.162 198 Y CB 0.014 38.051 38.460 -0.704 0.000 1.121 198 Y HN -0.108 nan 8.280 nan 0.000 0.529 199 V N 1.414 121.299 119.914 -0.049 0.000 2.490 199 V HA -0.255 3.860 4.120 -0.009 0.000 0.250 199 V C 1.204 177.228 176.094 -0.116 0.000 1.061 199 V CA 2.036 64.293 62.300 -0.072 0.000 1.064 199 V CB -0.635 31.199 31.823 0.018 0.000 0.670 199 V HN 0.436 nan 8.190 nan 0.000 0.461 200 N N -0.231 118.416 118.700 -0.088 0.000 2.398 200 N HA 0.189 4.924 4.740 -0.009 0.000 0.188 200 N C 0.144 175.613 175.510 -0.068 0.000 1.122 200 N CA 0.280 53.292 53.050 -0.063 0.000 0.866 200 N CB 0.117 38.584 38.487 -0.034 0.000 0.970 200 N HN 0.384 nan 8.380 nan 0.000 0.462 201 L N 2.262 123.421 121.223 -0.107 0.000 2.309 201 L HA 0.429 4.764 4.340 -0.009 0.000 0.282 201 L C -2.061 174.736 176.870 -0.122 0.000 1.036 201 L CA -1.764 53.024 54.840 -0.087 0.000 0.806 201 L CB 1.827 43.852 42.059 -0.057 0.000 1.220 201 L HN -0.156 nan 8.230 nan 0.000 0.429 202 P HA 0.184 nan 4.420 nan 0.000 0.276 202 P C 0.848 178.110 177.300 -0.064 0.000 1.244 202 P CA -0.377 62.675 63.100 -0.080 0.000 0.801 202 P CB 1.545 33.206 31.700 -0.065 0.000 1.006 203 I N -0.066 120.469 120.570 -0.059 0.000 2.226 203 I HA -0.162 4.003 4.170 -0.009 0.000 0.245 203 I C 1.207 177.359 176.117 0.059 0.000 1.100 203 I CA 1.539 62.835 61.300 -0.007 0.000 1.374 203 I CB -0.363 37.645 38.000 0.013 0.000 1.057 203 I HN 0.387 nan 8.210 nan 0.000 0.413 204 N N -0.367 118.341 118.700 0.014 0.000 2.577 204 N HA 0.289 5.024 4.740 -0.009 0.000 0.285 204 N C 0.473 175.973 175.510 -0.018 0.000 1.309 204 N CA -0.113 52.954 53.050 0.028 0.000 0.798 204 N CB 1.355 39.751 38.487 -0.151 0.000 1.463 204 N HN -0.010 nan 8.380 nan 0.000 0.518 205 G N -0.457 108.373 108.800 0.050 0.000 3.088 205 G HA2 -0.086 3.869 3.960 -0.009 0.000 0.217 205 G HA3 -0.086 3.869 3.960 -0.009 0.000 0.217 205 G C 0.529 175.402 174.900 -0.044 0.000 1.159 205 G CA -0.050 45.044 45.100 -0.010 0.000 0.760 205 G HN 0.617 nan 8.290 nan 0.000 0.550 206 N N -0.738 117.889 118.700 -0.121 0.000 2.238 206 N HA 0.205 4.940 4.740 -0.009 0.000 0.235 206 N C 1.333 176.720 175.510 -0.205 0.000 1.209 206 N CA 0.169 53.127 53.050 -0.154 0.000 0.879 206 N CB 0.173 38.548 38.487 -0.187 0.000 1.136 206 N HN 0.273 nan 8.380 nan 0.000 0.517 207 G N 0.411 109.094 108.800 -0.194 0.000 2.184 207 G HA2 -0.316 3.639 3.960 -0.009 0.000 0.264 207 G HA3 -0.316 3.639 3.960 -0.009 0.000 0.264 207 G C -0.337 174.399 174.900 -0.273 0.000 0.975 207 G CA 0.558 45.543 45.100 -0.192 0.000 0.642 207 G HN 0.524 nan 8.290 nan 0.000 0.536 208 K N 0.482 120.642 120.400 -0.400 0.000 2.123 208 K HA 0.682 4.996 4.320 -0.009 0.000 0.259 208 K C 0.356 176.672 176.600 -0.474 0.000 0.960 208 K CA -0.382 55.539 56.287 -0.610 0.000 0.872 208 K CB 1.452 33.348 32.500 -1.007 0.000 1.079 208 K HN 0.665 nan 8.250 nan 0.000 0.440 209 Q N 0.000 119.564 119.800 -0.394 0.000 2.315 209 Q HA 0.000 4.335 4.340 -0.009 0.000 0.214 209 Q CA 0.000 55.730 55.803 -0.121 0.000 1.022 209 Q CB 0.000 28.705 28.738 -0.055 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481