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 1k8w_1_A DATA FIRST_RESID 9 DATA SEQUENCE MDINGVLLLD KPQGMSSNDA LQKVKRIYNA NRAGHTGALD PLATGMLPIC DATA SEQUENCE LGEATKFSQY LLDSDKRYRV IARLGQRTDT SDADGQIVEE RPVTFSAEQL DATA SEQUENCE AAALDTFRGD IEQIPSMYSA LKYQGKKLYE YARQGIEVPR EARPITVYEL DATA SEQUENCE LFIRHEGNEL ELEIHCSKGT YIRTIIDDLG EKLGCGAHVI YLRRLAVSKY DATA SEQUENCE PVERMVTLEH LRELVEQAEQ QDIPAAELLD PLLMPMDSPA SDYPVVNLPL DATA SEQUENCE TSSVYFKNGN PVRTSGAPLE GLVRVTEGEN GKFIGMGEID DEGRVAPRRL DATA SEQUENCE VVEY 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.323 176.300 0.038 0.000 1.140 9 M CA 0.000 55.319 55.300 0.031 0.000 0.988 9 M CB 0.000 32.618 32.600 0.030 0.000 1.302 10 D N 0.575 120.998 120.400 0.038 0.000 2.362 10 D HA 0.693 5.332 4.640 -0.001 0.000 0.242 10 D C 0.109 176.442 176.300 0.054 0.000 1.132 10 D CA 0.061 54.088 54.000 0.044 0.000 0.907 10 D CB 1.131 41.953 40.800 0.036 0.000 1.195 10 D HN 1.652 nan 8.370 nan 0.000 0.429 11 I N 1.006 121.616 120.570 0.065 0.000 2.441 11 I HA 0.236 4.406 4.170 -0.001 0.000 0.287 11 I C -0.733 175.413 176.117 0.048 0.000 1.049 11 I CA -1.050 60.293 61.300 0.072 0.000 1.381 11 I CB 1.019 39.090 38.000 0.117 0.000 1.409 11 I HN 0.415 nan 8.210 nan 0.000 0.523 12 N N 6.036 124.768 118.700 0.054 0.000 2.372 12 N HA 0.805 5.544 4.740 -0.001 0.000 0.285 12 N C -0.313 175.222 175.510 0.042 0.000 1.008 12 N CA -0.397 52.688 53.050 0.059 0.000 0.880 12 N CB 1.882 40.431 38.487 0.102 0.000 1.239 12 N HN 0.895 nan 8.380 nan 0.000 0.484 13 G N -0.459 108.351 108.800 0.017 0.000 2.324 13 G HA2 0.271 4.230 3.960 -0.001 0.000 0.293 13 G HA3 0.271 4.230 3.960 -0.001 0.000 0.293 13 G C -2.029 172.845 174.900 -0.044 0.000 1.297 13 G CA -0.578 44.519 45.100 -0.005 0.000 0.853 13 G HN 0.261 nan 8.290 nan 0.000 0.535 14 V N 1.236 121.115 119.914 -0.058 0.000 2.487 14 V HA 0.638 4.757 4.120 -0.001 0.000 0.298 14 V C -0.327 175.664 176.094 -0.172 0.000 1.028 14 V CA -0.908 61.334 62.300 -0.096 0.000 0.860 14 V CB 1.599 33.392 31.823 -0.050 0.000 0.991 14 V HN 0.772 nan 8.190 nan 0.000 0.427 15 L N 6.460 127.564 121.223 -0.199 0.000 2.272 15 L HA 0.549 4.888 4.340 -0.001 0.000 0.289 15 L C -0.553 176.216 176.870 -0.170 0.000 1.032 15 L CA -0.312 54.415 54.840 -0.187 0.000 0.810 15 L CB 1.453 43.373 42.059 -0.232 0.000 1.205 15 L HN 0.614 nan 8.230 nan 0.000 0.422 16 L N 6.438 127.552 121.223 -0.181 0.000 2.328 16 L HA 0.225 4.564 4.340 -0.001 0.000 0.280 16 L C -0.016 176.800 176.870 -0.089 0.000 1.111 16 L CA -0.468 54.260 54.840 -0.188 0.000 0.909 16 L CB 0.907 42.816 42.059 -0.250 0.000 1.277 16 L HN 0.489 nan 8.230 nan 0.000 0.433 17 L N 2.751 123.937 121.223 -0.062 0.000 2.371 17 L HA 0.289 4.628 4.340 -0.001 0.000 0.272 17 L C 0.113 176.967 176.870 -0.027 0.000 1.124 17 L CA 0.215 55.041 54.840 -0.023 0.000 0.816 17 L CB 1.001 43.056 42.059 -0.007 0.000 1.129 17 L HN 0.320 nan 8.230 nan 0.000 0.448 18 D N 4.516 124.910 120.400 -0.011 0.000 2.428 18 D HA 0.108 4.747 4.640 -0.001 0.000 0.221 18 D C -0.443 175.851 176.300 -0.011 0.000 1.123 18 D CA -0.285 53.706 54.000 -0.015 0.000 0.869 18 D CB 0.520 41.316 40.800 -0.007 0.000 1.032 18 D HN 0.471 nan 8.370 nan 0.000 0.506 19 K N 4.565 124.951 120.400 -0.024 0.000 2.416 19 K HA 0.174 4.493 4.320 -0.001 0.000 0.283 19 K C -2.328 174.261 176.600 -0.018 0.000 1.037 19 K CA -1.205 55.068 56.287 -0.024 0.000 0.995 19 K CB 0.558 33.033 32.500 -0.041 0.000 0.938 19 K HN 0.221 nan 8.250 nan 0.000 0.475 20 P HA -0.055 nan 4.420 nan 0.000 0.269 20 P C -1.112 176.181 177.300 -0.012 0.000 1.209 20 P CA -0.128 62.969 63.100 -0.004 0.000 0.776 20 P CB 0.591 32.293 31.700 0.003 0.000 0.876 21 Q N 1.594 121.389 119.800 -0.009 0.000 2.337 21 Q HA 0.283 4.622 4.340 -0.001 0.000 0.270 21 Q C 1.106 177.100 176.000 -0.011 0.000 1.002 21 Q CA 0.905 56.700 55.803 -0.015 0.000 0.888 21 Q CB -0.273 28.462 28.738 -0.005 0.000 1.222 21 Q HN 0.803 nan 8.270 nan 0.000 0.400 22 G N 3.075 111.865 108.800 -0.017 0.000 2.225 22 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.254 22 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.254 22 G C 0.042 174.933 174.900 -0.016 0.000 0.988 22 G CA 0.354 45.445 45.100 -0.015 0.000 0.625 22 G HN 0.612 nan 8.290 nan 0.000 0.527 23 M N 2.542 122.133 119.600 -0.016 0.000 2.318 23 M HA 0.583 5.062 4.480 -0.001 0.000 0.347 23 M C 1.095 177.382 176.300 -0.021 0.000 1.175 23 M CA -0.005 55.286 55.300 -0.014 0.000 1.075 23 M CB 1.173 33.768 32.600 -0.008 0.000 1.614 23 M HN 0.595 nan 8.290 nan 0.000 0.456 24 S N 2.760 118.449 115.700 -0.019 0.000 2.593 24 S HA 0.178 4.647 4.470 -0.001 0.000 0.269 24 S C 0.706 175.295 174.600 -0.019 0.000 1.334 24 S CA -0.446 57.741 58.200 -0.022 0.000 1.015 24 S CB 1.271 64.461 63.200 -0.018 0.000 0.912 24 S HN 0.811 nan 8.310 nan 0.000 0.541 25 S N 1.671 117.349 115.700 -0.037 0.000 2.382 25 S HA -0.137 4.332 4.470 -0.001 0.000 0.228 25 S C 1.837 176.458 174.600 0.035 0.000 1.027 25 S CA 1.537 59.685 58.200 -0.086 0.000 0.991 25 S CB -0.814 62.208 63.200 -0.297 0.000 0.823 25 S HN 0.906 nan 8.310 nan 0.000 0.469 26 N N 1.666 120.425 118.700 0.098 0.000 2.106 26 N HA -0.132 4.607 4.740 -0.001 0.000 0.188 26 N C 1.078 176.634 175.510 0.076 0.000 1.029 26 N CA 1.649 54.776 53.050 0.130 0.000 0.848 26 N CB -0.271 38.279 38.487 0.105 0.000 1.007 26 N HN 0.109 nan 8.380 nan 0.000 0.423 27 D N -0.125 120.302 120.400 0.045 0.000 2.144 27 D HA -0.078 4.561 4.640 -0.001 0.000 0.199 27 D C 1.806 178.125 176.300 0.032 0.000 0.984 27 D CA 1.343 55.361 54.000 0.031 0.000 0.834 27 D CB -0.583 40.227 40.800 0.016 0.000 0.955 27 D HN 0.473 nan 8.370 nan 0.000 0.465 28 A N 0.539 123.375 122.820 0.027 0.000 1.898 28 A HA -0.106 4.214 4.320 -0.001 0.000 0.216 28 A C 2.132 179.742 177.584 0.044 0.000 1.181 28 A CA 1.023 53.076 52.037 0.025 0.000 0.620 28 A CB -0.714 18.289 19.000 0.005 0.000 0.819 28 A HN 0.268 nan 8.150 nan 0.000 0.442 29 L N -0.547 120.715 121.223 0.064 0.000 2.017 29 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 29 L C 2.283 179.192 176.870 0.065 0.000 1.073 29 L CA 2.308 57.198 54.840 0.082 0.000 0.745 29 L CB -0.642 41.503 42.059 0.142 0.000 0.894 29 L HN 0.329 nan 8.230 nan 0.000 0.432 30 Q N 0.192 120.027 119.800 0.058 0.000 2.124 30 Q HA -0.200 4.139 4.340 -0.001 0.000 0.202 30 Q C 2.258 178.287 176.000 0.048 0.000 0.977 30 Q CA 1.695 57.526 55.803 0.047 0.000 0.850 30 Q CB -0.293 28.468 28.738 0.039 0.000 0.901 30 Q HN 0.616 nan 8.270 nan 0.000 0.429 31 K N -0.131 120.297 120.400 0.047 0.000 2.057 31 K HA -0.056 4.263 4.320 -0.001 0.000 0.206 31 K C 2.174 178.815 176.600 0.068 0.000 1.050 31 K CA 1.088 57.403 56.287 0.046 0.000 0.935 31 K CB -0.009 32.513 32.500 0.037 0.000 0.715 31 K HN -0.027 nan 8.250 nan 0.000 0.439 32 V N 1.933 121.898 119.914 0.086 0.000 2.358 32 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 32 V C 2.333 178.535 176.094 0.180 0.000 1.047 32 V CA 1.606 63.993 62.300 0.146 0.000 1.035 32 V CB -0.383 31.505 31.823 0.109 0.000 0.658 32 V HN 0.324 nan 8.190 nan 0.000 0.452 33 K N 0.104 120.568 120.400 0.106 0.000 2.063 33 K HA -0.208 4.111 4.320 -0.001 0.000 0.208 33 K C 2.380 179.045 176.600 0.107 0.000 1.048 33 K CA 1.591 57.934 56.287 0.095 0.000 0.928 33 K CB -0.099 32.434 32.500 0.054 0.000 0.713 33 K HN 0.358 nan 8.250 nan 0.000 0.442 34 R N 0.218 120.766 120.500 0.081 0.000 2.073 34 R HA 0.003 4.343 4.340 -0.001 0.000 0.229 34 R C 2.407 178.737 176.300 0.049 0.000 1.120 34 R CA 1.320 57.454 56.100 0.055 0.000 0.967 34 R CB -0.263 30.058 30.300 0.034 0.000 0.862 34 R HN 0.252 nan 8.270 nan 0.000 0.436 35 I N -0.286 120.318 120.570 0.057 0.000 2.264 35 I HA -0.295 3.874 4.170 -0.001 0.000 0.248 35 I C 1.323 177.382 176.117 -0.097 0.000 1.111 35 I CA 1.510 62.797 61.300 -0.022 0.000 1.382 35 I CB -0.109 37.880 38.000 -0.019 0.000 1.060 35 I HN 0.174 nan 8.210 nan 0.000 0.418 36 Y N 0.125 120.423 120.300 -0.002 0.000 2.466 36 Y HA 0.091 4.641 4.550 -0.001 0.000 0.272 36 Y C 1.073 176.974 175.900 0.003 0.000 1.169 36 Y CA 0.077 58.178 58.100 0.000 0.000 1.285 36 Y CB -0.526 37.937 38.460 0.004 0.000 1.078 36 Y HN 0.232 nan 8.280 nan 0.000 0.523 37 N N 0.170 118.933 118.700 0.106 0.000 2.716 37 N HA -0.219 4.521 4.740 -0.001 0.000 0.250 37 N C -0.357 175.202 175.510 0.081 0.000 1.033 37 N CA -0.069 53.021 53.050 0.066 0.000 0.727 37 N CB -0.607 37.901 38.487 0.034 0.000 0.950 37 N HN 0.303 nan 8.380 nan 0.000 0.541 38 A N -0.243 122.636 122.820 0.099 0.000 2.302 38 A HA 0.554 4.873 4.320 -0.001 0.000 0.285 38 A C 1.157 178.767 177.584 0.043 0.000 1.105 38 A CA 0.478 52.558 52.037 0.073 0.000 0.816 38 A CB 0.457 19.496 19.000 0.065 0.000 1.067 38 A HN 0.625 nan 8.150 nan 0.000 0.489 39 N N 0.498 119.216 118.700 0.030 0.000 2.333 39 N HA 0.101 4.841 4.740 -0.001 0.000 0.178 39 N C 0.884 176.399 175.510 0.008 0.000 1.018 39 N CA 1.407 54.467 53.050 0.018 0.000 0.882 39 N CB 0.024 38.519 38.487 0.014 0.000 0.984 39 N HN 0.810 nan 8.380 nan 0.000 0.434 40 R N -0.860 119.642 120.500 0.004 0.000 2.621 40 R HA 0.703 5.042 4.340 -0.001 0.000 0.284 40 R C -2.060 174.233 176.300 -0.012 0.000 0.998 40 R CA -0.199 55.896 56.100 -0.009 0.000 0.895 40 R CB 1.974 32.262 30.300 -0.020 0.000 1.195 40 R HN 0.406 nan 8.270 nan 0.000 0.450 41 A N 1.897 124.707 122.820 -0.017 0.000 2.566 41 A HA 0.768 5.087 4.320 -0.001 0.000 0.297 41 A C -1.317 176.251 177.584 -0.027 0.000 1.059 41 A CA -0.304 51.722 52.037 -0.019 0.000 0.691 41 A CB 1.952 20.949 19.000 -0.005 0.000 1.282 41 A HN 0.873 nan 8.150 nan 0.000 0.401 42 G N 0.245 109.026 108.800 -0.033 0.000 2.690 42 G HA2 0.663 4.622 3.960 -0.001 0.000 0.293 42 G HA3 0.663 4.622 3.960 -0.001 0.000 0.293 42 G C -1.106 173.784 174.900 -0.017 0.000 1.399 42 G CA -0.371 44.688 45.100 -0.069 0.000 0.890 42 G HN 1.665 nan 8.290 nan 0.000 0.485 43 H N -2.146 116.927 119.070 0.006 0.000 2.595 43 H HA 0.695 5.250 4.556 -0.001 0.000 0.346 43 H C 0.699 176.042 175.328 0.025 0.000 1.181 43 H CA -0.265 55.790 56.048 0.012 0.000 1.242 43 H CB 1.655 31.427 29.762 0.016 0.000 1.652 43 H HN 0.473 nan 8.280 nan 0.000 0.548 44 T N -1.550 113.178 114.554 0.290 0.000 3.223 44 T HA 0.491 4.840 4.350 -0.001 0.000 0.259 44 T C 0.426 175.276 174.700 0.249 0.000 1.015 44 T CA -0.093 62.134 62.100 0.211 0.000 0.908 44 T CB -1.023 67.942 68.868 0.163 0.000 1.054 44 T HN 1.240 nan 8.240 nan 0.000 0.567 45 G N 0.401 109.455 108.800 0.423 0.000 2.177 45 G HA2 0.474 4.433 3.960 -0.001 0.000 0.202 45 G HA3 0.474 4.433 3.960 -0.001 0.000 0.202 45 G C -0.353 174.584 174.900 0.062 0.000 1.581 45 G CA -0.519 44.724 45.100 0.239 0.000 0.983 45 G HN 0.620 nan 8.290 nan 0.000 0.689 46 A N 1.985 124.845 122.820 0.067 0.000 2.406 46 A HA 0.823 5.142 4.320 -0.001 0.000 0.243 46 A C 0.347 177.896 177.584 -0.058 0.000 1.082 46 A CA 0.088 52.034 52.037 -0.151 0.000 0.786 46 A CB 0.517 19.541 19.000 0.041 0.000 1.029 46 A HN 1.146 nan 8.150 nan 0.000 0.495 47 L N 1.158 122.329 121.223 -0.085 0.000 2.362 47 L HA 0.330 4.669 4.340 -0.001 0.000 0.271 47 L C -0.658 176.199 176.870 -0.021 0.000 1.002 47 L CA -1.098 53.730 54.840 -0.019 0.000 0.818 47 L CB 1.907 43.953 42.059 -0.022 0.000 1.298 47 L HN 0.663 nan 8.230 nan 0.000 0.420 48 D N 2.534 122.932 120.400 -0.004 0.000 2.378 48 D HA 0.050 4.689 4.640 -0.001 0.000 0.238 48 D C -1.625 174.659 176.300 -0.026 0.000 1.180 48 D CA -1.223 52.774 54.000 -0.004 0.000 0.895 48 D CB 0.789 41.589 40.800 0.001 0.000 1.192 48 D HN 0.247 nan 8.370 nan 0.000 0.438 49 P HA -0.139 nan 4.420 nan 0.000 0.216 49 P C 1.536 178.816 177.300 -0.034 0.000 1.150 49 P CA 0.615 63.695 63.100 -0.033 0.000 0.837 49 P CB 0.179 31.857 31.700 -0.036 0.000 0.786 50 L N -1.419 119.783 121.223 -0.034 0.000 2.201 50 L HA 0.068 4.407 4.340 -0.001 0.000 0.212 50 L C 1.012 177.841 176.870 -0.068 0.000 1.105 50 L CA 0.789 55.606 54.840 -0.038 0.000 0.775 50 L CB -1.363 40.679 42.059 -0.028 0.000 0.913 50 L HN -0.200 nan 8.230 nan 0.000 0.440 51 A N -1.125 121.651 122.820 -0.073 0.000 2.313 51 A HA 0.554 4.874 4.320 -0.001 0.000 0.261 51 A C 0.421 177.950 177.584 -0.091 0.000 1.090 51 A CA 0.242 52.216 52.037 -0.104 0.000 0.807 51 A CB -0.013 18.953 19.000 -0.058 0.000 1.055 51 A HN 0.480 nan 8.150 nan 0.000 0.492 52 T N -2.417 112.068 114.554 -0.115 0.000 2.831 52 T HA 0.880 5.229 4.350 -0.001 0.000 0.287 52 T C 0.200 174.863 174.700 -0.061 0.000 1.070 52 T CA 0.031 62.085 62.100 -0.076 0.000 1.010 52 T CB 1.295 70.121 68.868 -0.071 0.000 1.264 52 T HN 2.646 nan 8.240 nan 0.000 0.532 53 G N 0.135 108.908 108.800 -0.045 0.000 2.422 53 G HA2 0.121 4.080 3.960 -0.001 0.000 0.607 53 G HA3 0.121 4.080 3.960 -0.001 0.000 0.607 53 G C -0.507 174.364 174.900 -0.048 0.000 1.270 53 G CA -0.517 44.556 45.100 -0.045 0.000 0.992 53 G HN 1.094 nan 8.290 nan 0.000 0.499 54 M N 0.383 119.947 119.600 -0.061 0.000 2.390 54 M HA 0.406 4.886 4.480 -0.001 0.000 0.353 54 M C -0.351 175.917 176.300 -0.054 0.000 1.623 54 M CA 0.037 55.301 55.300 -0.060 0.000 1.065 54 M CB -0.135 32.429 32.600 -0.060 0.000 2.025 54 M HN 0.757 nan 8.290 nan 0.000 0.461 55 L N 9.580 130.771 121.223 -0.053 0.000 2.417 55 L HA 0.576 4.915 4.340 -0.001 0.000 0.259 55 L C -2.585 174.263 176.870 -0.036 0.000 1.023 55 L CA -1.811 52.998 54.840 -0.051 0.000 0.901 55 L CB 1.350 43.363 42.059 -0.076 0.000 1.227 55 L HN 0.403 nan 8.230 nan 0.000 0.454 56 P HA 0.225 nan 4.420 nan 0.000 0.267 56 P C -0.745 176.564 177.300 0.014 0.000 1.209 56 P CA 0.501 63.576 63.100 -0.041 0.000 0.763 56 P CB 0.487 32.195 31.700 0.013 0.000 0.816 57 I N 4.064 124.616 120.570 -0.030 0.000 2.354 57 I HA 0.223 4.392 4.170 -0.001 0.000 0.286 57 I C -0.147 175.943 176.117 -0.045 0.000 1.007 57 I CA -0.647 60.648 61.300 -0.008 0.000 1.167 57 I CB 1.005 38.989 38.000 -0.027 0.000 1.320 57 I HN 0.223 nan 8.210 nan 0.000 0.458 58 C N 7.386 126.680 119.300 -0.011 0.000 2.415 58 C HA 0.473 4.932 4.460 -0.001 0.000 0.369 58 C C 0.384 175.350 174.990 -0.039 0.000 1.279 58 C CA -0.457 58.554 59.018 -0.012 0.000 1.886 58 C CB -0.422 27.328 27.740 0.016 0.000 2.468 58 C HN 0.538 nan 8.230 nan 0.000 0.553 59 L N 3.752 124.942 121.223 -0.055 0.000 2.334 59 L HA 0.661 5.000 4.340 -0.001 0.000 0.276 59 L C 1.107 177.968 176.870 -0.015 0.000 1.014 59 L CA 0.247 55.052 54.840 -0.059 0.000 0.815 59 L CB 1.166 43.146 42.059 -0.131 0.000 1.268 59 L HN 0.998 nan 8.230 nan 0.000 0.428 60 G N 1.704 110.500 108.800 -0.006 0.000 2.611 60 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.301 60 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.301 60 G C 0.770 175.675 174.900 0.009 0.000 1.233 60 G CA 0.360 45.466 45.100 0.010 0.000 0.993 60 G HN 0.683 nan 8.290 nan 0.000 0.553 61 E N 0.828 121.055 120.200 0.046 0.000 2.267 61 E HA -0.068 4.281 4.350 -0.001 0.000 0.197 61 E C 2.864 179.509 176.600 0.075 0.000 0.998 61 E CA 1.558 57.995 56.400 0.063 0.000 0.830 61 E CB -0.644 29.152 29.700 0.161 0.000 0.751 61 E HN 0.848 nan 8.360 nan 0.000 0.491 62 A N 1.331 124.224 122.820 0.122 0.000 2.019 62 A HA -0.160 4.159 4.320 -0.001 0.000 0.219 62 A C 2.430 180.041 177.584 0.045 0.000 1.164 62 A CA 1.994 54.142 52.037 0.184 0.000 0.644 62 A CB -0.903 18.175 19.000 0.131 0.000 0.805 62 A HN 0.399 nan 8.150 nan 0.000 0.449 63 T N -1.750 112.771 114.554 -0.055 0.000 2.881 63 T HA -0.148 4.202 4.350 -0.001 0.000 0.270 63 T C 1.654 176.213 174.700 -0.235 0.000 1.068 63 T CA 1.582 63.619 62.100 -0.106 0.000 1.131 63 T CB -0.415 68.395 68.868 -0.097 0.000 0.871 63 T HN 0.560 nan 8.240 nan 0.000 0.479 64 K N 0.354 120.486 120.400 -0.448 0.000 2.280 64 K HA 0.018 4.337 4.320 -0.001 0.000 0.202 64 K C 0.573 176.637 176.600 -0.894 0.000 1.047 64 K CA 1.116 56.949 56.287 -0.757 0.000 0.942 64 K CB -0.231 31.607 32.500 -1.103 0.000 0.739 64 K HN 0.561 nan 8.250 nan 0.000 0.457 65 F N -0.339 119.574 119.950 -0.061 0.000 2.735 65 F HA 0.109 4.636 4.527 -0.001 0.000 0.304 65 F C 1.715 177.385 175.800 -0.216 0.000 1.119 65 F CA -0.532 57.356 58.000 -0.186 0.000 1.280 65 F CB 0.294 39.324 39.000 0.051 0.000 0.994 65 F HN -0.075 nan 8.300 nan 0.000 0.520 66 S N -0.601 115.049 115.700 -0.082 0.000 2.423 66 S HA -0.248 4.221 4.470 -0.001 0.000 0.231 66 S C 2.002 176.576 174.600 -0.043 0.000 1.014 66 S CA 1.122 59.309 58.200 -0.021 0.000 0.965 66 S CB -0.211 62.966 63.200 -0.038 0.000 0.785 66 S HN 0.381 nan 8.310 nan 0.000 0.495 67 Q N 1.046 120.743 119.800 -0.171 0.000 2.135 67 Q HA -0.091 4.248 4.340 -0.001 0.000 0.204 67 Q C 1.556 177.580 176.000 0.041 0.000 0.981 67 Q CA 1.930 57.669 55.803 -0.107 0.000 0.856 67 Q CB -0.853 27.782 28.738 -0.170 0.000 0.902 67 Q HN 0.876 nan 8.270 nan 0.000 0.425 68 Y N -0.931 119.470 120.300 0.168 0.000 2.333 68 Y HA -0.157 4.393 4.550 -0.001 0.000 0.290 68 Y C 1.813 177.793 175.900 0.134 0.000 1.144 68 Y CA 0.435 58.646 58.100 0.186 0.000 1.228 68 Y CB 0.086 38.694 38.460 0.247 0.000 0.985 68 Y HN 0.093 nan 8.280 nan 0.000 0.542 69 L N -0.959 120.414 121.223 0.249 0.000 2.298 69 L HA -0.083 4.256 4.340 -0.001 0.000 0.209 69 L C 2.045 179.010 176.870 0.158 0.000 1.084 69 L CA 0.366 55.322 54.840 0.193 0.000 0.816 69 L CB -0.285 41.902 42.059 0.212 0.000 0.967 69 L HN 0.248 nan 8.230 nan 0.000 0.460 70 L N -0.111 121.194 121.223 0.137 0.000 2.131 70 L HA -0.211 4.128 4.340 -0.001 0.000 0.210 70 L C 1.365 178.307 176.870 0.121 0.000 1.092 70 L CA 1.059 55.969 54.840 0.118 0.000 0.759 70 L CB -0.277 41.832 42.059 0.084 0.000 0.903 70 L HN 0.282 nan 8.230 nan 0.000 0.435 71 D N -1.113 119.371 120.400 0.141 0.000 2.349 71 D HA 0.041 4.681 4.640 -0.001 0.000 0.214 71 D C 1.083 177.464 176.300 0.135 0.000 1.063 71 D CA 0.224 54.308 54.000 0.140 0.000 0.847 71 D CB 0.202 41.100 40.800 0.164 0.000 0.933 71 D HN 0.268 nan 8.370 nan 0.000 0.513 72 S N 0.812 116.591 115.700 0.133 0.000 2.661 72 S HA 0.198 4.668 4.470 -0.001 0.000 0.265 72 S C 0.187 174.862 174.600 0.125 0.000 1.225 72 S CA -0.900 57.365 58.200 0.109 0.000 0.986 72 S CB 1.492 64.743 63.200 0.085 0.000 1.008 72 S HN 0.094 nan 8.310 nan 0.000 0.565 73 D N -0.199 120.277 120.400 0.127 0.000 2.329 73 D HA 0.472 5.111 4.640 -0.001 0.000 0.246 73 D C -0.701 175.708 176.300 0.182 0.000 1.111 73 D CA -0.414 53.705 54.000 0.197 0.000 0.941 73 D CB 0.537 41.456 40.800 0.199 0.000 1.169 73 D HN 0.432 nan 8.370 nan 0.000 0.441 74 K N -0.490 120.043 120.400 0.222 0.000 2.512 74 K HA 0.493 4.812 4.320 -0.001 0.000 0.263 74 K C -0.781 175.877 176.600 0.097 0.000 0.966 74 K CA -0.771 55.551 56.287 0.059 0.000 0.851 74 K CB 2.777 35.241 32.500 -0.060 0.000 1.395 74 K HN 0.378 nan 8.250 nan 0.000 0.440 75 R N 1.648 122.023 120.500 -0.208 0.000 2.575 75 R HA 0.489 4.828 4.340 -0.001 0.000 0.293 75 R C -1.430 174.663 176.300 -0.345 0.000 0.983 75 R CA -0.534 55.499 56.100 -0.112 0.000 0.887 75 R CB 0.812 31.036 30.300 -0.128 0.000 1.184 75 R HN 0.633 nan 8.270 nan 0.000 0.445 76 Y N 1.539 121.872 120.300 0.056 0.000 2.536 76 Y HA 0.514 5.063 4.550 -0.001 0.000 0.347 76 Y C -0.255 175.670 175.900 0.042 0.000 1.000 76 Y CA -1.077 57.041 58.100 0.029 0.000 1.051 76 Y CB 1.657 40.123 38.460 0.011 0.000 1.259 76 Y HN 0.445 nan 8.280 nan 0.000 0.468 77 R N 1.315 121.947 120.500 0.220 0.000 2.437 77 R HA 0.777 5.116 4.340 -0.001 0.000 0.310 77 R C -2.150 174.292 176.300 0.237 0.000 0.955 77 R CA -0.821 55.401 56.100 0.203 0.000 0.851 77 R CB 1.419 31.854 30.300 0.226 0.000 1.161 77 R HN 0.613 nan 8.270 nan 0.000 0.446 78 V N 6.050 126.081 119.914 0.194 0.000 2.876 78 V HA 0.637 4.756 4.120 -0.001 0.000 0.312 78 V C -1.137 175.057 176.094 0.166 0.000 1.085 78 V CA -0.841 61.566 62.300 0.179 0.000 0.945 78 V CB 2.030 33.886 31.823 0.055 0.000 1.017 78 V HN 0.804 nan 8.190 nan 0.000 0.428 79 I N 5.601 126.290 120.570 0.198 0.000 2.418 79 I HA 0.746 4.915 4.170 -0.001 0.000 0.287 79 I C 0.147 176.285 176.117 0.034 0.000 1.008 79 I CA -0.564 60.792 61.300 0.092 0.000 1.104 79 I CB 1.842 39.880 38.000 0.064 0.000 1.264 79 I HN 0.765 nan 8.210 nan 0.000 0.438 80 A N 5.415 128.227 122.820 -0.013 0.000 2.325 80 A HA 0.812 5.131 4.320 -0.001 0.000 0.333 80 A C -0.466 177.053 177.584 -0.109 0.000 1.155 80 A CA -0.618 51.371 52.037 -0.079 0.000 0.814 80 A CB 1.285 20.244 19.000 -0.067 0.000 1.206 80 A HN 0.695 nan 8.150 nan 0.000 0.482 81 R N 2.014 122.356 120.500 -0.263 0.000 2.229 81 R HA 0.552 4.891 4.340 -0.001 0.000 0.332 81 R C -1.325 174.906 176.300 -0.115 0.000 0.989 81 R CA -0.218 55.747 56.100 -0.226 0.000 0.842 81 R CB -0.301 29.740 30.300 -0.431 0.000 1.119 81 R HN 0.622 nan 8.270 nan 0.000 0.456 82 L N 4.020 125.252 121.223 0.016 0.000 2.350 82 L HA 0.464 4.803 4.340 -0.001 0.000 0.275 82 L C 1.294 178.224 176.870 0.101 0.000 1.099 82 L CA 0.349 55.244 54.840 0.091 0.000 0.808 82 L CB 1.505 43.671 42.059 0.179 0.000 1.149 82 L HN 0.994 nan 8.230 nan 0.000 0.442 83 G N 1.680 110.550 108.800 0.117 0.000 2.194 83 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.236 83 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.236 83 G C 0.049 175.014 174.900 0.108 0.000 0.987 83 G CA -0.394 44.768 45.100 0.102 0.000 0.635 83 G HN 0.574 nan 8.290 nan 0.000 0.520 84 Q N -0.427 119.465 119.800 0.154 0.000 2.285 84 Q HA 0.591 4.930 4.340 -0.001 0.000 0.269 84 Q C -0.492 175.647 176.000 0.233 0.000 1.030 84 Q CA -0.799 55.111 55.803 0.179 0.000 0.788 84 Q CB 2.424 31.304 28.738 0.236 0.000 1.266 84 Q HN 0.306 nan 8.270 nan 0.000 0.438 85 R N 1.269 121.827 120.500 0.097 0.000 2.514 85 R HA 0.599 4.938 4.340 -0.001 0.000 0.301 85 R C -0.767 175.503 176.300 -0.050 0.000 0.962 85 R CA -0.085 56.052 56.100 0.062 0.000 0.882 85 R CB 1.350 31.678 30.300 0.047 0.000 1.143 85 R HN 0.780 nan 8.270 nan 0.000 0.452 86 T N -0.911 113.585 114.554 -0.097 0.000 2.932 86 T HA 0.156 4.506 4.350 -0.001 0.000 0.289 86 T C 0.768 175.412 174.700 -0.093 0.000 1.039 86 T CA -0.777 61.222 62.100 -0.167 0.000 1.024 86 T CB 1.572 70.251 68.868 -0.315 0.000 1.090 86 T HN 0.642 nan 8.240 nan 0.000 0.496 87 D N 0.677 121.017 120.400 -0.100 0.000 2.218 87 D HA -0.143 4.496 4.640 -0.001 0.000 0.204 87 D C 1.765 178.011 176.300 -0.090 0.000 0.976 87 D CA 1.834 55.809 54.000 -0.041 0.000 0.853 87 D CB -0.953 39.847 40.800 0.001 0.000 0.939 87 D HN 0.733 nan 8.370 nan 0.000 0.481 88 T N -4.453 109.923 114.554 -0.296 0.000 3.065 88 T HA 0.237 4.586 4.350 -0.001 0.000 0.252 88 T C 0.957 175.591 174.700 -0.110 0.000 1.099 88 T CA 0.456 62.315 62.100 -0.402 0.000 1.063 88 T CB -0.106 68.420 68.868 -0.571 0.000 0.948 88 T HN 0.075 nan 8.240 nan 0.000 0.506 89 S N 1.040 116.704 115.700 -0.060 0.000 3.018 89 S HA -0.122 4.347 4.470 -0.001 0.000 0.274 89 S C -0.162 174.475 174.600 0.062 0.000 1.300 89 S CA 1.205 59.417 58.200 0.021 0.000 1.179 89 S CB -1.705 61.516 63.200 0.035 0.000 1.427 89 S HN 1.052 nan 8.310 nan 0.000 0.668 90 D N -0.897 119.512 120.400 0.015 0.000 2.636 90 D HA 0.804 5.443 4.640 -0.001 0.000 0.275 90 D C 0.778 177.121 176.300 0.071 0.000 1.130 90 D CA -0.209 53.845 54.000 0.090 0.000 1.031 90 D CB 0.601 41.419 40.800 0.029 0.000 1.451 90 D HN 0.077 nan 8.370 nan 0.000 0.505 91 A N -0.406 122.511 122.820 0.162 0.000 2.172 91 A HA -0.082 4.237 4.320 -0.001 0.000 0.216 91 A C 1.058 178.630 177.584 -0.020 0.000 1.154 91 A CA 1.131 53.228 52.037 0.099 0.000 0.701 91 A CB -0.572 18.515 19.000 0.144 0.000 0.789 91 A HN 0.502 nan 8.150 nan 0.000 0.465 92 D N -0.273 120.097 120.400 -0.050 0.000 2.340 92 D HA 0.139 4.779 4.640 -0.001 0.000 0.220 92 D C 1.081 177.302 176.300 -0.133 0.000 1.039 92 D CA 0.783 54.736 54.000 -0.078 0.000 0.866 92 D CB 0.160 40.917 40.800 -0.072 0.000 0.913 92 D HN 0.422 nan 8.370 nan 0.000 0.523 93 G N -0.346 108.348 108.800 -0.176 0.000 2.583 93 G HA2 0.335 4.294 3.960 -0.001 0.000 0.280 93 G HA3 0.335 4.294 3.960 -0.001 0.000 0.280 93 G C -0.471 174.324 174.900 -0.175 0.000 1.376 93 G CA -0.225 44.740 45.100 -0.224 0.000 1.043 93 G HN -0.069 nan 8.290 nan 0.000 0.538 94 Q N -0.806 118.899 119.800 -0.157 0.000 2.282 94 Q HA 0.439 4.778 4.340 -0.001 0.000 0.260 94 Q C 0.165 176.088 176.000 -0.129 0.000 0.964 94 Q CA -0.631 55.103 55.803 -0.115 0.000 0.880 94 Q CB 2.012 30.709 28.738 -0.069 0.000 1.286 94 Q HN 0.493 nan 8.270 nan 0.000 0.445 95 I N 2.242 122.738 120.570 -0.123 0.000 2.598 95 I HA -0.017 4.152 4.170 -0.001 0.000 0.284 95 I C 1.332 177.412 176.117 -0.061 0.000 1.140 95 I CA 0.270 61.502 61.300 -0.114 0.000 1.420 95 I CB 0.729 38.680 38.000 -0.082 0.000 1.387 95 I HN 0.692 nan 8.210 nan 0.000 0.553 96 V N 1.484 121.369 119.914 -0.047 0.000 3.635 96 V HA 0.371 4.490 4.120 -0.001 0.000 0.266 96 V C 0.437 176.529 176.094 -0.004 0.000 1.316 96 V CA 0.252 62.541 62.300 -0.019 0.000 1.060 96 V CB -0.255 31.561 31.823 -0.011 0.000 0.820 96 V HN 0.770 nan 8.190 nan 0.000 0.447 97 E N 0.257 120.457 120.200 0.000 0.000 2.352 97 E HA 0.605 4.954 4.350 -0.001 0.000 0.280 97 E C -1.365 175.252 176.600 0.027 0.000 0.930 97 E CA -0.383 56.027 56.400 0.016 0.000 0.765 97 E CB 2.819 32.534 29.700 0.024 0.000 1.219 97 E HN 0.453 nan 8.360 nan 0.000 0.434 98 E N 2.720 122.938 120.200 0.030 0.000 2.260 98 E HA 0.428 4.777 4.350 -0.001 0.000 0.266 98 E C -1.316 175.307 176.600 0.039 0.000 0.887 98 E CA -0.463 55.960 56.400 0.039 0.000 0.777 98 E CB 1.293 31.012 29.700 0.032 0.000 1.205 98 E HN 0.351 nan 8.360 nan 0.000 0.414 99 R N 3.185 123.714 120.500 0.048 0.000 2.836 99 R HA 0.493 4.833 4.340 -0.001 0.000 0.269 99 R C -2.542 173.785 176.300 0.045 0.000 1.010 99 R CA -2.047 54.080 56.100 0.044 0.000 0.930 99 R CB 1.825 32.156 30.300 0.050 0.000 1.218 99 R HN 0.448 nan 8.270 nan 0.000 0.473 100 P HA 0.084 nan 4.420 nan 0.000 0.275 100 P C -0.465 176.849 177.300 0.024 0.000 1.228 100 P CA -0.278 62.835 63.100 0.022 0.000 0.786 100 P CB 0.861 32.567 31.700 0.010 0.000 0.927 101 V N 3.329 123.240 119.914 -0.004 0.000 2.389 101 V HA 0.173 4.293 4.120 -0.001 0.000 0.264 101 V C 1.507 177.508 176.094 -0.155 0.000 1.049 101 V CA 0.523 62.790 62.300 -0.055 0.000 0.932 101 V CB 0.158 31.935 31.823 -0.078 0.000 1.011 101 V HN 0.846 nan 8.190 nan 0.000 0.475 102 T N 0.572 115.048 114.554 -0.129 0.000 3.087 102 T HA 0.246 4.595 4.350 -0.001 0.000 0.283 102 T C 0.228 174.872 174.700 -0.093 0.000 0.956 102 T CA -0.304 61.727 62.100 -0.114 0.000 0.894 102 T CB -0.241 68.617 68.868 -0.017 0.000 1.160 102 T HN 0.351 nan 8.240 nan 0.000 0.532 103 F N 3.194 123.165 119.950 0.035 0.000 2.490 103 F HA 0.707 5.233 4.527 -0.001 0.000 0.336 103 F C 0.451 176.273 175.800 0.037 0.000 1.178 103 F CA -1.405 56.609 58.000 0.024 0.000 1.301 103 F CB 0.052 39.054 39.000 0.003 0.000 1.175 103 F HN 0.162 nan 8.300 nan 0.000 0.593 104 S N 1.295 117.173 115.700 0.297 0.000 2.713 104 S HA 0.671 5.141 4.470 -0.001 0.000 0.283 104 S C 0.924 175.687 174.600 0.271 0.000 1.161 104 S CA -0.491 57.824 58.200 0.192 0.000 0.999 104 S CB 1.239 64.503 63.200 0.107 0.000 1.039 104 S HN 1.141 nan 8.310 nan 0.000 0.548 105 A N 0.836 123.756 122.820 0.168 0.000 1.933 105 A HA -0.028 4.291 4.320 -0.001 0.000 0.218 105 A C 2.155 179.763 177.584 0.039 0.000 1.175 105 A CA 1.751 53.860 52.037 0.120 0.000 0.628 105 A CB -1.351 17.693 19.000 0.073 0.000 0.814 105 A HN 0.839 nan 8.150 nan 0.000 0.444 106 E N -0.443 119.780 120.200 0.039 0.000 2.072 106 E HA -0.197 4.153 4.350 -0.001 0.000 0.191 106 E C 2.249 178.846 176.600 -0.005 0.000 0.985 106 E CA 1.403 57.807 56.400 0.006 0.000 0.801 106 E CB -0.501 29.207 29.700 0.013 0.000 0.750 106 E HN 0.879 nan 8.360 nan 0.000 0.452 107 Q N -0.498 119.320 119.800 0.030 0.000 2.119 107 Q HA -0.085 4.254 4.340 -0.001 0.000 0.201 107 Q C 2.388 178.332 176.000 -0.094 0.000 0.972 107 Q CA 1.366 57.170 55.803 0.002 0.000 0.847 107 Q CB -0.283 28.498 28.738 0.072 0.000 0.903 107 Q HN 0.270 nan 8.270 nan 0.000 0.433 108 L N 0.777 121.922 121.223 -0.130 0.000 2.017 108 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 108 L C 2.196 178.930 176.870 -0.227 0.000 1.073 108 L CA 2.088 56.736 54.840 -0.321 0.000 0.745 108 L CB -0.859 41.012 42.059 -0.313 0.000 0.894 108 L HN 0.112 nan 8.230 nan 0.000 0.432 109 A N -0.324 122.387 122.820 -0.181 0.000 1.908 109 A HA -0.159 4.161 4.320 -0.001 0.000 0.218 109 A C 2.451 179.981 177.584 -0.090 0.000 1.181 109 A CA 2.118 54.061 52.037 -0.157 0.000 0.627 109 A CB -1.250 17.676 19.000 -0.123 0.000 0.818 109 A HN 0.617 nan 8.150 nan 0.000 0.445 110 A N -0.332 122.444 122.820 -0.073 0.000 1.898 110 A HA 0.216 4.535 4.320 -0.001 0.000 0.216 110 A C 2.521 180.075 177.584 -0.051 0.000 1.181 110 A CA 1.990 53.996 52.037 -0.053 0.000 0.620 110 A CB -1.033 17.940 19.000 -0.045 0.000 0.819 110 A HN 1.064 nan 8.150 nan 0.000 0.442 111 A N -0.093 122.690 122.820 -0.062 0.000 1.877 111 A HA -0.070 4.250 4.320 -0.001 0.000 0.216 111 A C 2.164 179.808 177.584 0.101 0.000 1.186 111 A CA 1.528 53.554 52.037 -0.019 0.000 0.620 111 A CB -0.666 18.296 19.000 -0.063 0.000 0.822 111 A HN 0.473 nan 8.150 nan 0.000 0.443 112 L N -0.800 120.460 121.223 0.060 0.000 2.083 112 L HA -0.215 4.124 4.340 -0.001 0.000 0.209 112 L C 2.308 179.275 176.870 0.162 0.000 1.083 112 L CA 1.797 56.723 54.840 0.143 0.000 0.752 112 L CB -0.616 41.461 42.059 0.030 0.000 0.899 112 L HN 0.398 nan 8.230 nan 0.000 0.433 113 D N -0.396 120.038 120.400 0.056 0.000 2.218 113 D HA -0.172 4.467 4.640 -0.001 0.000 0.204 113 D C 2.094 178.388 176.300 -0.009 0.000 0.976 113 D CA 1.449 55.467 54.000 0.028 0.000 0.853 113 D CB 0.184 40.981 40.800 -0.005 0.000 0.939 113 D HN 0.329 nan 8.370 nan 0.000 0.481 114 T N -2.793 111.713 114.554 -0.080 0.000 3.051 114 T HA -0.106 4.243 4.350 -0.001 0.000 0.269 114 T C 1.376 175.857 174.700 -0.366 0.000 1.127 114 T CA 0.553 62.502 62.100 -0.252 0.000 1.107 114 T CB -0.550 68.081 68.868 -0.395 0.000 0.898 114 T HN 0.108 nan 8.240 nan 0.000 0.517 115 F N 1.067 120.999 119.950 -0.029 0.000 2.727 115 F HA 0.426 4.952 4.527 -0.002 0.000 0.302 115 F C 1.334 177.118 175.800 -0.026 0.000 1.097 115 F CA -0.820 57.164 58.000 -0.026 0.000 1.330 115 F CB 0.169 39.156 39.000 -0.021 0.000 1.084 115 F HN -0.140 nan 8.300 nan 0.000 0.578 116 R N 0.439 120.999 120.500 0.099 0.000 2.404 116 R HA 0.531 4.870 4.340 -0.001 0.000 0.291 116 R C 0.718 177.023 176.300 0.009 0.000 1.025 116 R CA 0.338 56.473 56.100 0.059 0.000 0.991 116 R CB 0.861 31.195 30.300 0.056 0.000 1.053 116 R HN 0.321 nan 8.270 nan 0.000 0.479 117 G N 2.345 111.137 108.800 -0.015 0.000 2.527 117 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.227 117 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.227 117 G C -1.174 173.681 174.900 -0.074 0.000 1.291 117 G CA -0.659 44.417 45.100 -0.040 0.000 0.904 117 G HN 0.571 nan 8.290 nan 0.000 0.577 118 D N 1.571 121.936 120.400 -0.058 0.000 2.339 118 D HA 0.545 5.184 4.640 -0.001 0.000 0.256 118 D C 1.033 177.305 176.300 -0.047 0.000 1.214 118 D CA 0.882 54.847 54.000 -0.059 0.000 0.877 118 D CB 0.505 41.283 40.800 -0.036 0.000 1.111 118 D HN 0.807 nan 8.370 nan 0.000 0.478 119 I N -2.073 118.472 120.570 -0.042 0.000 3.322 119 I HA 0.602 4.771 4.170 -0.001 0.000 0.313 119 I C -0.480 175.628 176.117 -0.014 0.000 1.129 119 I CA -1.082 60.197 61.300 -0.035 0.000 0.963 119 I CB 2.306 40.290 38.000 -0.027 0.000 1.273 119 I HN -0.042 nan 8.210 nan 0.000 0.473 120 E N 0.837 121.031 120.200 -0.011 0.000 2.256 120 E HA 0.495 4.844 4.350 -0.001 0.000 0.267 120 E C -1.530 175.089 176.600 0.031 0.000 0.892 120 E CA -0.780 55.625 56.400 0.008 0.000 0.775 120 E CB 2.730 32.428 29.700 -0.004 0.000 1.207 120 E HN 0.529 nan 8.360 nan 0.000 0.420 121 Q N 2.486 122.316 119.800 0.050 0.000 2.309 121 Q HA 0.387 4.727 4.340 -0.001 0.000 0.273 121 Q C -1.699 174.332 176.000 0.051 0.000 1.040 121 Q CA -0.548 55.298 55.803 0.071 0.000 0.834 121 Q CB 1.538 30.345 28.738 0.115 0.000 1.345 121 Q HN 0.570 nan 8.270 nan 0.000 0.414 122 I N 5.276 125.865 120.570 0.031 0.000 2.306 122 I HA 0.341 4.510 4.170 -0.001 0.000 0.288 122 I C -2.110 173.987 176.117 -0.034 0.000 1.036 122 I CA -2.139 59.159 61.300 -0.003 0.000 1.221 122 I CB 1.273 39.264 38.000 -0.014 0.000 1.385 122 I HN 0.465 nan 8.210 nan 0.000 0.472 123 P HA -0.014 nan 4.420 nan 0.000 0.268 123 P C -0.024 177.124 177.300 -0.253 0.000 1.208 123 P CA -0.040 62.900 63.100 -0.268 0.000 0.777 123 P CB 0.586 32.042 31.700 -0.407 0.000 0.875 124 S N 1.948 117.465 115.700 -0.305 0.000 2.573 124 S HA 0.041 4.510 4.470 -0.001 0.000 0.277 124 S C 1.397 175.912 174.600 -0.141 0.000 1.346 124 S CA -0.321 57.796 58.200 -0.139 0.000 1.034 124 S CB -0.092 63.078 63.200 -0.050 0.000 0.879 124 S HN 0.255 nan 8.310 nan 0.000 0.528 125 M N 2.697 122.249 119.600 -0.080 0.000 2.460 125 M HA 0.003 4.483 4.480 -0.001 0.000 0.263 125 M C -0.295 175.875 176.300 -0.217 0.000 1.071 125 M CA 1.012 56.209 55.300 -0.171 0.000 1.096 125 M CB -0.987 31.482 32.600 -0.219 0.000 1.408 125 M HN 0.688 nan 8.290 nan 0.000 0.463 126 Y N 1.043 121.343 120.300 0.001 0.000 2.714 126 Y HA 0.242 4.792 4.550 -0.001 0.000 0.333 126 Y C 0.598 176.548 175.900 0.083 0.000 1.220 126 Y CA -0.464 57.683 58.100 0.078 0.000 1.513 126 Y CB -0.055 38.434 38.460 0.049 0.000 1.435 126 Y HN 0.096 nan 8.280 nan 0.000 0.489 127 S N -0.404 115.420 115.700 0.207 0.000 2.615 127 S HA 0.721 5.191 4.470 -0.001 0.000 0.269 127 S C -0.023 174.759 174.600 0.304 0.000 1.161 127 S CA -0.645 57.696 58.200 0.234 0.000 0.817 127 S CB 1.275 64.428 63.200 -0.077 0.000 1.131 127 S HN 0.368 nan 8.310 nan 0.000 0.467 128 A N 0.506 123.527 122.820 0.336 0.000 2.337 128 A HA 0.480 4.800 4.320 -0.001 0.000 0.227 128 A C 0.565 178.220 177.584 0.118 0.000 1.259 128 A CA -0.353 51.826 52.037 0.236 0.000 0.870 128 A CB -0.789 18.407 19.000 0.327 0.000 0.927 128 A HN 0.699 nan 8.150 nan 0.000 0.497 129 L N 0.024 121.318 121.223 0.118 0.000 2.483 129 L HA 0.142 4.481 4.340 -0.001 0.000 0.275 129 L C 0.192 177.097 176.870 0.058 0.000 1.220 129 L CA -0.037 54.861 54.840 0.097 0.000 0.833 129 L CB 0.326 42.434 42.059 0.082 0.000 1.102 129 L HN 0.082 nan 8.230 nan 0.000 0.490 130 K N 1.350 121.794 120.400 0.074 0.000 2.138 130 K HA 0.406 4.725 4.320 -0.001 0.000 0.263 130 K C -1.200 175.494 176.600 0.157 0.000 0.965 130 K CA -0.306 56.032 56.287 0.085 0.000 0.868 130 K CB 1.133 33.661 32.500 0.047 0.000 1.083 130 K HN 0.321 nan 8.250 nan 0.000 0.443 131 Y N 1.137 121.466 120.300 0.049 0.000 2.344 131 Y HA 0.110 4.660 4.550 -0.001 0.000 0.328 131 Y C -1.008 174.941 175.900 0.082 0.000 1.067 131 Y CA -0.146 57.963 58.100 0.015 0.000 1.247 131 Y CB 1.055 39.452 38.460 -0.105 0.000 1.113 131 Y HN 0.559 nan 8.280 nan 0.000 0.465 132 Q N 3.077 122.706 119.800 -0.285 0.000 2.463 132 Q HA -0.166 4.173 4.340 -0.001 0.000 0.299 132 Q C 1.206 177.193 176.000 -0.022 0.000 1.353 132 Q CA 1.642 57.326 55.803 -0.198 0.000 0.828 132 Q CB -2.148 26.425 28.738 -0.274 0.000 1.157 132 Q HN 2.213 nan 8.270 nan 0.000 0.436 133 G N -1.626 107.168 108.800 -0.010 0.000 2.179 133 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.260 133 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.260 133 G C 0.100 175.001 174.900 0.002 0.000 0.977 133 G CA 0.692 45.791 45.100 -0.002 0.000 0.641 133 G HN 0.651 nan 8.290 nan 0.000 0.533 134 K N -0.144 120.286 120.400 0.050 0.000 2.328 134 K HA 0.591 4.911 4.320 -0.001 0.000 0.246 134 K C -0.376 176.211 176.600 -0.022 0.000 0.955 134 K CA -1.107 55.150 56.287 -0.049 0.000 0.817 134 K CB 1.492 33.852 32.500 -0.233 0.000 1.208 134 K HN 0.010 nan 8.250 nan 0.000 0.432 135 K N 1.486 121.735 120.400 -0.251 0.000 2.237 135 K HA 0.149 4.468 4.320 -0.001 0.000 0.270 135 K C 1.143 177.570 176.600 -0.288 0.000 1.015 135 K CA -0.039 56.009 56.287 -0.399 0.000 0.949 135 K CB 0.338 32.199 32.500 -1.065 0.000 0.976 135 K HN 0.472 nan 8.250 nan 0.000 0.472 136 L N 1.755 122.900 121.223 -0.129 0.000 2.079 136 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 136 L C 1.937 178.764 176.870 -0.072 0.000 1.081 136 L CA 1.412 56.259 54.840 0.012 0.000 0.752 136 L CB -0.538 41.486 42.059 -0.057 0.000 0.896 136 L HN 0.793 nan 8.230 nan 0.000 0.433 137 Y N -0.455 119.817 120.300 -0.046 0.000 2.403 137 Y HA -0.119 4.430 4.550 -0.001 0.000 0.291 137 Y C 2.083 177.907 175.900 -0.126 0.000 1.143 137 Y CA 0.402 58.416 58.100 -0.144 0.000 1.257 137 Y CB -1.137 37.319 38.460 -0.006 0.000 0.984 137 Y HN 0.197 nan 8.280 nan 0.000 0.550 138 E N -0.125 119.990 120.200 -0.142 0.000 2.072 138 E HA -0.171 4.178 4.350 -0.001 0.000 0.191 138 E C 1.698 178.179 176.600 -0.198 0.000 0.985 138 E CA 1.561 57.873 56.400 -0.147 0.000 0.801 138 E CB -0.419 29.058 29.700 -0.372 0.000 0.750 138 E HN 0.631 nan 8.360 nan 0.000 0.452 139 Y N 0.779 121.014 120.300 -0.108 0.000 2.220 139 Y HA -0.137 4.412 4.550 -0.002 0.000 0.291 139 Y C 2.515 178.333 175.900 -0.136 0.000 1.129 139 Y CA 0.771 58.806 58.100 -0.108 0.000 1.161 139 Y CB -0.426 37.950 38.460 -0.140 0.000 0.997 139 Y HN 0.038 nan 8.280 nan 0.000 0.522 140 A N 0.844 123.618 122.820 -0.077 0.000 1.892 140 A HA -0.268 4.051 4.320 -0.001 0.000 0.218 140 A C 2.152 179.672 177.584 -0.108 0.000 1.188 140 A CA 2.096 53.967 52.037 -0.277 0.000 0.631 140 A CB -0.702 17.737 19.000 -0.936 0.000 0.822 140 A HN 0.446 nan 8.150 nan 0.000 0.447 141 R N -0.790 119.691 120.500 -0.030 0.000 2.237 141 R HA -0.047 4.292 4.340 -0.001 0.000 0.219 141 R C 1.387 177.717 176.300 0.051 0.000 1.080 141 R CA 1.040 57.186 56.100 0.077 0.000 0.995 141 R CB -0.053 30.308 30.300 0.103 0.000 0.875 141 R HN 0.490 nan 8.270 nan 0.000 0.462 142 Q N -0.544 119.271 119.800 0.026 0.000 2.319 142 Q HA 0.127 4.466 4.340 -0.001 0.000 0.202 142 Q C 0.684 176.704 176.000 0.034 0.000 0.896 142 Q CA 0.569 56.388 55.803 0.027 0.000 0.942 142 Q CB 1.307 30.056 28.738 0.017 0.000 1.083 142 Q HN 0.484 nan 8.270 nan 0.000 0.510 143 G N 1.734 110.555 108.800 0.034 0.000 2.225 143 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.264 143 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.264 143 G C -0.014 174.898 174.900 0.020 0.000 1.060 143 G CA 0.085 45.203 45.100 0.030 0.000 0.833 143 G HN 0.329 nan 8.290 nan 0.000 0.498 144 I N 0.080 120.663 120.570 0.022 0.000 2.418 144 I HA 0.423 4.592 4.170 -0.001 0.000 0.287 144 I C 0.206 176.294 176.117 -0.048 0.000 1.008 144 I CA -0.753 60.556 61.300 0.015 0.000 1.104 144 I CB 1.888 39.945 38.000 0.095 0.000 1.264 144 I HN 0.224 nan 8.210 nan 0.000 0.438 145 E N 6.166 126.309 120.200 -0.096 0.000 2.214 145 E HA 0.656 5.005 4.350 -0.001 0.000 0.274 145 E C -1.245 175.193 176.600 -0.270 0.000 0.977 145 E CA -0.705 55.597 56.400 -0.163 0.000 0.827 145 E CB 2.126 31.757 29.700 -0.116 0.000 1.130 145 E HN 0.464 nan 8.360 nan 0.000 0.394 146 V N 0.710 120.376 119.914 -0.413 0.000 3.040 146 V HA 0.648 4.767 4.120 -0.001 0.000 0.312 146 V C -2.697 173.114 176.094 -0.471 0.000 1.115 146 V CA -2.548 59.383 62.300 -0.615 0.000 0.998 146 V CB 1.192 32.221 31.823 -1.324 0.000 1.042 146 V HN 0.619 nan 8.190 nan 0.000 0.433 147 P HA 0.520 nan 4.420 nan 0.000 0.271 147 P C -1.038 176.151 177.300 -0.186 0.000 1.216 147 P CA 0.056 63.035 63.100 -0.202 0.000 0.771 147 P CB 0.333 31.977 31.700 -0.092 0.000 0.864 148 R N 1.596 122.025 120.500 -0.119 0.000 2.628 148 R HA 0.347 4.686 4.340 -0.001 0.000 0.288 148 R C -0.216 176.063 176.300 -0.035 0.000 0.980 148 R CA -0.596 55.458 56.100 -0.077 0.000 0.891 148 R CB 1.741 31.982 30.300 -0.098 0.000 1.188 148 R HN 0.439 nan 8.270 nan 0.000 0.450 149 E N 1.252 121.448 120.200 -0.007 0.000 2.319 149 E HA 0.453 4.802 4.350 -0.001 0.000 0.268 149 E C -0.373 176.230 176.600 0.006 0.000 1.050 149 E CA -0.758 55.644 56.400 0.002 0.000 0.878 149 E CB 1.301 31.010 29.700 0.015 0.000 1.066 149 E HN 0.603 nan 8.360 nan 0.000 0.406 150 A N 2.990 125.814 122.820 0.006 0.000 2.425 150 A HA 0.213 4.533 4.320 -0.001 0.000 0.249 150 A C -0.087 177.512 177.584 0.025 0.000 1.084 150 A CA -0.017 52.028 52.037 0.014 0.000 0.781 150 A CB 0.330 19.334 19.000 0.008 0.000 1.019 150 A HN 0.531 nan 8.150 nan 0.000 0.490 151 R N 2.318 122.842 120.500 0.040 0.000 2.637 151 R HA 0.502 4.841 4.340 -0.001 0.000 0.291 151 R C -2.885 173.440 176.300 0.043 0.000 0.963 151 R CA -1.907 54.222 56.100 0.049 0.000 0.901 151 R CB 1.931 32.276 30.300 0.076 0.000 1.160 151 R HN 0.557 nan 8.270 nan 0.000 0.457 152 P HA 0.276 nan 4.420 nan 0.000 0.286 152 P C -0.636 176.674 177.300 0.017 0.000 1.269 152 P CA -0.203 62.909 63.100 0.019 0.000 0.787 152 P CB 0.914 32.622 31.700 0.013 0.000 0.920 153 I N -0.997 119.573 120.570 -0.001 0.000 3.074 153 I HA 0.666 4.835 4.170 -0.001 0.000 0.310 153 I C -1.028 175.034 176.117 -0.091 0.000 1.153 153 I CA -0.928 60.356 61.300 -0.028 0.000 0.993 153 I CB 2.493 40.492 38.000 -0.001 0.000 1.237 153 I HN 0.036 nan 8.210 nan 0.000 0.443 154 T N 2.560 116.993 114.554 -0.202 0.000 2.812 154 T HA 0.491 4.840 4.350 -0.001 0.000 0.282 154 T C -0.636 173.744 174.700 -0.535 0.000 0.990 154 T CA -0.441 61.437 62.100 -0.370 0.000 0.960 154 T CB 1.946 70.499 68.868 -0.525 0.000 0.948 154 T HN 0.412 nan 8.240 nan 0.000 0.438 155 V N 4.951 124.659 119.914 -0.343 0.000 2.304 155 V HA 0.194 4.313 4.120 -0.001 0.000 0.269 155 V C 0.158 176.113 176.094 -0.232 0.000 1.036 155 V CA -0.386 61.776 62.300 -0.231 0.000 0.840 155 V CB 0.088 31.896 31.823 -0.025 0.000 1.036 155 V HN 0.958 nan 8.190 nan 0.000 0.466 156 Y N 2.352 122.609 120.300 -0.071 0.000 2.314 156 Y HA 0.083 4.632 4.550 -0.001 0.000 0.293 156 Y C 1.268 177.187 175.900 0.033 0.000 1.129 156 Y CA 0.713 58.765 58.100 -0.079 0.000 1.201 156 Y CB 0.555 38.839 38.460 -0.294 0.000 0.999 156 Y HN 0.574 nan 8.280 nan 0.000 0.541 157 E N 0.088 120.421 120.200 0.221 0.000 2.354 157 E HA 0.396 4.746 4.350 -0.001 0.000 0.283 157 E C -2.087 174.616 176.600 0.172 0.000 0.938 157 E CA -0.638 55.883 56.400 0.202 0.000 0.777 157 E CB 1.737 31.587 29.700 0.250 0.000 1.222 157 E HN 0.066 nan 8.360 nan 0.000 0.423 158 L N 6.102 127.407 121.223 0.137 0.000 2.446 158 L HA 0.506 4.845 4.340 -0.001 0.000 0.268 158 L C -1.798 175.149 176.870 0.128 0.000 0.975 158 L CA -0.569 54.346 54.840 0.126 0.000 0.848 158 L CB 0.871 43.000 42.059 0.116 0.000 1.225 158 L HN 0.537 nan 8.230 nan 0.000 0.410 159 L N 4.803 126.101 121.223 0.124 0.000 2.296 159 L HA 0.392 4.731 4.340 -0.001 0.000 0.286 159 L C -0.583 176.378 176.870 0.153 0.000 1.023 159 L CA -0.573 54.342 54.840 0.125 0.000 0.812 159 L CB 1.508 43.617 42.059 0.083 0.000 1.223 159 L HN 0.497 nan 8.230 nan 0.000 0.421 160 F N 4.432 124.404 119.950 0.038 0.000 2.444 160 F HA 0.256 4.783 4.527 -0.001 0.000 0.360 160 F C 0.714 176.537 175.800 0.038 0.000 1.106 160 F CA -0.300 57.721 58.000 0.034 0.000 1.170 160 F CB 0.534 39.556 39.000 0.037 0.000 1.113 160 F HN 0.310 nan 8.300 nan 0.000 0.521 161 I N 5.103 125.350 120.570 -0.539 0.000 2.512 161 I HA 0.118 4.287 4.170 -0.001 0.000 0.247 161 I C 0.566 176.212 176.117 -0.785 0.000 1.094 161 I CA 0.892 61.900 61.300 -0.486 0.000 1.427 161 I CB -0.728 37.129 38.000 -0.237 0.000 1.149 161 I HN 0.672 nan 8.210 nan 0.000 0.438 162 R N 0.042 119.995 120.500 -0.912 0.000 2.753 162 R HA 0.338 4.677 4.340 -0.001 0.000 0.272 162 R C -1.197 175.028 176.300 -0.125 0.000 1.034 162 R CA -0.722 55.019 56.100 -0.598 0.000 0.869 162 R CB 1.256 31.413 30.300 -0.238 0.000 1.264 162 R HN 0.118 nan 8.270 nan 0.000 0.481 163 H N 1.074 120.201 119.070 0.096 0.000 2.991 163 H HA 0.356 4.911 4.556 -0.001 0.000 0.304 163 H C -1.388 174.019 175.328 0.132 0.000 1.040 163 H CA -0.551 55.645 56.048 0.246 0.000 1.410 163 H CB 1.530 31.565 29.762 0.454 0.000 1.529 163 H HN 0.687 nan 8.280 nan 0.000 0.509 164 E N 3.802 124.067 120.200 0.107 0.000 2.216 164 E HA 0.343 4.692 4.350 -0.001 0.000 0.260 164 E C 0.474 177.065 176.600 -0.015 0.000 0.880 164 E CA -0.156 56.222 56.400 -0.038 0.000 0.765 164 E CB 2.215 31.903 29.700 -0.020 0.000 1.174 164 E HN 0.971 nan 8.360 nan 0.000 0.417 165 G N 4.259 113.004 108.800 -0.091 0.000 2.583 165 G HA2 -0.416 3.543 3.960 -0.001 0.000 0.292 165 G HA3 -0.416 3.543 3.960 -0.001 0.000 0.292 165 G C 0.436 175.370 174.900 0.057 0.000 1.203 165 G CA 0.711 45.791 45.100 -0.033 0.000 0.987 165 G HN 0.732 nan 8.290 nan 0.000 0.554 166 N N 1.604 120.347 118.700 0.071 0.000 2.313 166 N HA 0.300 5.039 4.740 -0.001 0.000 0.207 166 N C 0.233 175.812 175.510 0.116 0.000 1.141 166 N CA 0.882 53.996 53.050 0.107 0.000 0.830 166 N CB 0.491 39.015 38.487 0.062 0.000 1.008 166 N HN 0.781 nan 8.380 nan 0.000 0.481 167 E N 0.119 120.405 120.200 0.142 0.000 2.183 167 E HA 0.416 4.765 4.350 -0.001 0.000 0.271 167 E C -1.490 175.224 176.600 0.189 0.000 0.919 167 E CA -1.042 55.423 56.400 0.109 0.000 0.781 167 E CB 2.043 31.770 29.700 0.045 0.000 1.140 167 E HN 0.075 nan 8.360 nan 0.000 0.402 168 L N 2.401 123.692 121.223 0.113 0.000 2.376 168 L HA 0.368 4.708 4.340 -0.001 0.000 0.275 168 L C -1.112 175.788 176.870 0.050 0.000 0.987 168 L CA -0.278 54.633 54.840 0.119 0.000 0.828 168 L CB 1.751 43.852 42.059 0.070 0.000 1.249 168 L HN 0.537 nan 8.230 nan 0.000 0.409 169 E N 4.967 125.174 120.200 0.011 0.000 2.171 169 E HA 0.729 5.078 4.350 -0.001 0.000 0.271 169 E C -1.692 174.887 176.600 -0.035 0.000 0.916 169 E CA -0.532 55.852 56.400 -0.026 0.000 0.774 169 E CB 1.176 30.829 29.700 -0.078 0.000 1.128 169 E HN 0.708 nan 8.360 nan 0.000 0.403 170 L N 2.611 123.844 121.223 0.017 0.000 2.359 170 L HA 0.563 4.902 4.340 -0.001 0.000 0.256 170 L C -0.685 176.221 176.870 0.060 0.000 1.026 170 L CA -1.001 53.863 54.840 0.040 0.000 0.828 170 L CB 2.247 44.338 42.059 0.054 0.000 1.406 170 L HN 0.565 nan 8.230 nan 0.000 0.413 171 E N 1.481 121.724 120.200 0.072 0.000 2.224 171 E HA 0.637 4.986 4.350 -0.001 0.000 0.265 171 E C -1.684 174.989 176.600 0.122 0.000 0.878 171 E CA -0.459 55.998 56.400 0.095 0.000 0.759 171 E CB 1.861 31.602 29.700 0.069 0.000 1.164 171 E HN 0.459 nan 8.360 nan 0.000 0.414 172 I N 3.695 124.363 120.570 0.164 0.000 2.466 172 I HA 0.250 4.420 4.170 -0.001 0.000 0.289 172 I C -0.594 175.699 176.117 0.292 0.000 1.026 172 I CA -0.768 60.649 61.300 0.196 0.000 1.078 172 I CB 1.881 39.970 38.000 0.148 0.000 1.249 172 I HN 0.560 nan 8.210 nan 0.000 0.429 173 H N 6.236 125.403 119.070 0.163 0.000 2.541 173 H HA 0.591 5.146 4.556 -0.001 0.000 0.316 173 H C -1.010 174.466 175.328 0.247 0.000 1.043 173 H CA -0.692 55.477 56.048 0.201 0.000 1.232 173 H CB 1.258 31.136 29.762 0.194 0.000 1.406 173 H HN 0.882 nan 8.280 nan 0.000 0.469 174 C N 2.589 122.042 119.300 0.255 0.000 3.285 174 C HA 0.671 5.130 4.460 -0.001 0.000 0.320 174 C C 0.473 175.526 174.990 0.106 0.000 1.411 174 C CA -0.856 58.178 59.018 0.028 0.000 1.429 174 C CB 1.060 28.834 27.740 0.057 0.000 1.812 174 C HN 0.841 nan 8.230 nan 0.000 0.454 175 S N 0.438 116.103 115.700 -0.058 0.000 2.655 175 S HA 0.508 4.977 4.470 -0.001 0.000 0.265 175 S C -0.199 174.456 174.600 0.092 0.000 1.240 175 S CA -0.489 57.762 58.200 0.086 0.000 0.986 175 S CB 0.229 63.421 63.200 -0.013 0.000 0.985 175 S HN 1.138 nan 8.310 nan 0.000 0.562 176 K N -0.252 120.211 120.400 0.105 0.000 2.469 176 K HA 0.438 4.757 4.320 -0.001 0.000 0.274 176 K C 1.052 177.679 176.600 0.044 0.000 0.983 176 K CA 0.484 56.824 56.287 0.088 0.000 0.974 176 K CB -0.894 31.664 32.500 0.098 0.000 0.913 176 K HN 1.541 nan 8.250 nan 0.000 0.493 177 G N 1.312 110.113 108.800 0.002 0.000 2.168 177 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.257 177 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.257 177 G C -0.222 174.586 174.900 -0.154 0.000 0.997 177 G CA 0.468 45.522 45.100 -0.075 0.000 0.708 177 G HN 0.808 nan 8.290 nan 0.000 0.520 178 T N 0.478 114.951 114.554 -0.136 0.000 2.794 178 T HA 0.450 4.799 4.350 -0.001 0.000 0.296 178 T C -0.190 174.335 174.700 -0.292 0.000 0.949 178 T CA 0.123 62.160 62.100 -0.106 0.000 1.101 178 T CB 0.664 69.511 68.868 -0.034 0.000 0.905 178 T HN 0.202 nan 8.240 nan 0.000 0.516 179 Y N 3.805 124.082 120.300 -0.040 0.000 2.454 179 Y HA 0.233 4.782 4.550 -0.001 0.000 0.345 179 Y C 1.347 177.172 175.900 -0.124 0.000 0.970 179 Y CA -0.987 57.069 58.100 -0.075 0.000 1.204 179 Y CB 0.295 38.743 38.460 -0.021 0.000 1.122 179 Y HN 0.544 nan 8.280 nan 0.000 0.514 180 I N 1.931 122.406 120.570 -0.159 0.000 2.315 180 I HA -0.225 3.945 4.170 -0.001 0.000 0.248 180 I C 2.182 178.245 176.117 -0.091 0.000 1.117 180 I CA 1.297 62.483 61.300 -0.189 0.000 1.404 180 I CB -0.586 37.203 38.000 -0.353 0.000 1.071 180 I HN 0.680 nan 8.210 nan 0.000 0.419 181 R N 0.161 120.650 120.500 -0.019 0.000 2.105 181 R HA -0.137 4.202 4.340 -0.001 0.000 0.239 181 R C 2.225 178.538 176.300 0.020 0.000 1.135 181 R CA 1.910 58.019 56.100 0.015 0.000 0.967 181 R CB -0.346 29.991 30.300 0.063 0.000 0.861 181 R HN 0.348 nan 8.270 nan 0.000 0.442 182 T N 0.837 115.426 114.554 0.058 0.000 2.942 182 T HA 0.024 4.373 4.350 -0.001 0.000 0.265 182 T C 1.825 176.535 174.700 0.016 0.000 1.062 182 T CA 0.701 62.831 62.100 0.050 0.000 1.139 182 T CB 0.017 68.933 68.868 0.081 0.000 0.883 182 T HN 0.138 nan 8.240 nan 0.000 0.468 183 I N 0.902 121.440 120.570 -0.053 0.000 2.226 183 I HA -0.142 4.028 4.170 -0.001 0.000 0.245 183 I C 2.120 178.006 176.117 -0.385 0.000 1.100 183 I CA 0.962 62.101 61.300 -0.269 0.000 1.374 183 I CB -0.252 37.530 38.000 -0.363 0.000 1.057 183 I HN 0.190 nan 8.210 nan 0.000 0.413 184 I N 0.325 120.761 120.570 -0.222 0.000 2.252 184 I HA -0.292 3.877 4.170 -0.001 0.000 0.245 184 I C 2.378 178.446 176.117 -0.081 0.000 1.102 184 I CA 1.580 62.780 61.300 -0.168 0.000 1.385 184 I CB -1.308 36.634 38.000 -0.097 0.000 1.064 184 I HN 0.338 nan 8.210 nan 0.000 0.414 185 D N 1.020 121.406 120.400 -0.024 0.000 2.097 185 D HA -0.215 4.424 4.640 -0.001 0.000 0.195 185 D C 1.553 177.876 176.300 0.039 0.000 0.989 185 D CA 1.412 55.425 54.000 0.022 0.000 0.827 185 D CB 0.125 40.946 40.800 0.035 0.000 0.966 185 D HN 0.217 nan 8.370 nan 0.000 0.456 186 D N 0.268 120.706 120.400 0.065 0.000 2.123 186 D HA -0.154 4.486 4.640 -0.001 0.000 0.196 186 D C 2.073 178.495 176.300 0.204 0.000 0.992 186 D CA 0.375 54.471 54.000 0.161 0.000 0.833 186 D CB -0.456 40.527 40.800 0.305 0.000 0.954 186 D HN 0.224 nan 8.370 nan 0.000 0.455 187 L N 0.719 122.010 121.223 0.113 0.000 2.046 187 L HA -0.009 4.330 4.340 -0.001 0.000 0.208 187 L C 2.164 179.041 176.870 0.012 0.000 1.077 187 L CA 2.123 57.006 54.840 0.073 0.000 0.747 187 L CB -0.975 40.958 42.059 -0.211 0.000 0.896 187 L HN 0.072 nan 8.230 nan 0.000 0.432 188 G N -1.109 107.690 108.800 -0.001 0.000 2.440 188 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.218 188 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.218 188 G C 1.425 176.349 174.900 0.039 0.000 1.154 188 G CA 0.725 45.834 45.100 0.016 0.000 0.767 188 G HN 0.430 nan 8.290 nan 0.000 0.552 189 E N 0.867 121.097 120.200 0.050 0.000 2.072 189 E HA -0.052 4.297 4.350 -0.001 0.000 0.191 189 E C 2.498 179.123 176.600 0.041 0.000 0.985 189 E CA 0.795 57.224 56.400 0.049 0.000 0.801 189 E CB -0.290 29.440 29.700 0.050 0.000 0.750 189 E HN 0.424 nan 8.360 nan 0.000 0.452 190 K N 0.465 120.892 120.400 0.045 0.000 2.147 190 K HA -0.039 4.280 4.320 -0.001 0.000 0.205 190 K C 2.167 178.764 176.600 -0.006 0.000 1.049 190 K CA 0.716 57.017 56.287 0.022 0.000 0.936 190 K CB -0.101 32.423 32.500 0.040 0.000 0.722 190 K HN 0.083 nan 8.250 nan 0.000 0.446 191 L N -0.571 120.633 121.223 -0.031 0.000 2.478 191 L HA 0.042 4.382 4.340 -0.001 0.000 0.223 191 L C 1.292 178.225 176.870 0.104 0.000 1.140 191 L CA 0.559 55.362 54.840 -0.061 0.000 0.842 191 L CB -0.170 41.739 42.059 -0.251 0.000 0.953 191 L HN 0.477 nan 8.230 nan 0.000 0.452 192 G N -0.252 108.598 108.800 0.083 0.000 2.159 192 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.256 192 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.256 192 G C 0.748 175.715 174.900 0.111 0.000 0.977 192 G CA 0.393 45.550 45.100 0.094 0.000 0.652 192 G HN 0.536 nan 8.290 nan 0.000 0.531 193 C N -1.394 117.987 119.300 0.136 0.000 3.580 193 C HA 0.702 5.162 4.460 -0.001 0.000 0.337 193 C C 1.571 176.626 174.990 0.107 0.000 1.412 193 C CA 0.175 59.272 59.018 0.132 0.000 1.797 193 C CB -0.175 27.681 27.740 0.193 0.000 2.470 193 C HN 2.420 nan 8.230 nan 0.000 0.691 194 G N 0.876 109.733 108.800 0.094 0.000 2.733 194 G HA2 0.472 4.431 3.960 -0.001 0.000 0.686 194 G HA3 0.472 4.431 3.960 -0.001 0.000 0.686 194 G C -0.628 174.328 174.900 0.094 0.000 1.373 194 G CA -0.253 44.897 45.100 0.084 0.000 0.838 194 G HN 2.317 nan 8.290 nan 0.000 0.588 195 A N 2.138 125.013 122.820 0.092 0.000 2.605 195 A HA 0.960 5.280 4.320 -0.001 0.000 0.294 195 A C -0.617 177.042 177.584 0.125 0.000 1.062 195 A CA 0.333 52.417 52.037 0.079 0.000 0.682 195 A CB 1.555 20.563 19.000 0.013 0.000 1.278 195 A HN 2.602 nan 8.150 nan 0.000 0.410 196 H N -0.613 118.461 119.070 0.007 0.000 3.016 196 H HA 0.683 5.238 4.556 -0.001 0.000 0.362 196 H C -1.598 173.731 175.328 0.001 0.000 1.233 196 H CA -0.836 55.210 56.048 -0.004 0.000 1.124 196 H CB 0.909 30.666 29.762 -0.008 0.000 1.850 196 H HN 0.498 nan 8.280 nan 0.000 0.549 197 V N 3.361 123.304 119.914 0.049 0.000 2.521 197 V HA 0.001 4.120 4.120 -0.001 0.000 0.286 197 V C 1.717 177.829 176.094 0.030 0.000 1.034 197 V CA 0.304 62.604 62.300 -0.000 0.000 1.045 197 V CB 0.221 32.051 31.823 0.012 0.000 0.974 197 V HN 0.753 nan 8.190 nan 0.000 0.480 198 I N 2.166 122.734 120.570 -0.004 0.000 4.288 198 I HA 0.444 4.613 4.170 -0.001 0.000 0.331 198 I C 0.036 176.234 176.117 0.136 0.000 1.322 198 I CA 0.008 61.340 61.300 0.053 0.000 1.149 198 I CB 0.489 38.489 38.000 -0.001 0.000 1.112 198 I HN 0.511 nan 8.210 nan 0.000 0.403 199 Y N 1.956 122.246 120.300 -0.015 0.000 2.442 199 Y HA 0.716 5.265 4.550 -0.001 0.000 0.330 199 Y C -2.161 173.742 175.900 0.006 0.000 1.100 199 Y CA -1.296 56.803 58.100 -0.002 0.000 1.034 199 Y CB 1.971 40.428 38.460 -0.006 0.000 1.285 199 Y HN 0.082 nan 8.280 nan 0.000 0.440 200 L N 6.736 127.593 121.223 -0.610 0.000 2.543 200 L HA 0.665 5.004 4.340 -0.001 0.000 0.265 200 L C -1.823 174.766 176.870 -0.468 0.000 0.945 200 L CA -0.489 54.124 54.840 -0.377 0.000 0.869 200 L CB 2.013 43.980 42.059 -0.155 0.000 1.294 200 L HN 0.783 nan 8.230 nan 0.000 0.405 201 R N 3.649 123.993 120.500 -0.261 0.000 2.533 201 R HA 0.528 4.867 4.340 -0.001 0.000 0.288 201 R C -1.187 175.132 176.300 0.031 0.000 1.039 201 R CA -0.804 55.212 56.100 -0.141 0.000 0.909 201 R CB 1.498 31.704 30.300 -0.158 0.000 1.195 201 R HN 0.767 nan 8.270 nan 0.000 0.438 202 R N 5.081 125.582 120.500 0.001 0.000 2.242 202 R HA 0.175 4.514 4.340 -0.001 0.000 0.334 202 R C 0.499 176.702 176.300 -0.162 0.000 1.071 202 R CA -0.088 55.889 56.100 -0.205 0.000 0.922 202 R CB 0.527 30.670 30.300 -0.262 0.000 1.023 202 R HN 0.738 nan 8.270 nan 0.000 0.458 203 L N 3.015 124.139 121.223 -0.164 0.000 2.179 203 L HA 0.211 4.550 4.340 -0.001 0.000 0.208 203 L C 0.737 177.545 176.870 -0.104 0.000 1.096 203 L CA 0.723 55.506 54.840 -0.095 0.000 0.779 203 L CB -0.145 41.875 42.059 -0.066 0.000 0.922 203 L HN 0.710 nan 8.230 nan 0.000 0.443 204 A N -1.050 121.677 122.820 -0.154 0.000 2.608 204 A HA 0.652 4.971 4.320 -0.001 0.000 0.292 204 A C -1.516 176.011 177.584 -0.096 0.000 1.066 204 A CA -0.418 51.563 52.037 -0.093 0.000 0.676 204 A CB 1.542 20.497 19.000 -0.075 0.000 1.277 204 A HN -0.238 nan 8.150 nan 0.000 0.413 205 V N 1.377 121.298 119.914 0.013 0.000 2.483 205 V HA 0.674 4.793 4.120 -0.001 0.000 0.297 205 V C 0.913 177.057 176.094 0.083 0.000 1.027 205 V CA 0.791 63.128 62.300 0.060 0.000 0.855 205 V CB 0.800 32.703 31.823 0.134 0.000 0.995 205 V HN 2.160 nan 8.190 nan 0.000 0.424 206 S N 4.256 119.976 115.700 0.034 0.000 3.736 206 S HA -0.280 4.189 4.470 -0.001 0.000 0.627 206 S C 0.930 175.485 174.600 -0.075 0.000 2.426 206 S CA 1.964 60.142 58.200 -0.036 0.000 4.022 206 S CB -0.526 62.598 63.200 -0.128 0.000 0.237 206 S HN 0.874 nan 8.310 nan 0.000 0.967 207 K N 0.351 120.653 120.400 -0.164 0.000 2.437 207 K HA 0.251 4.570 4.320 -0.001 0.000 0.205 207 K C -0.218 176.328 176.600 -0.089 0.000 1.026 207 K CA 0.009 56.217 56.287 -0.132 0.000 1.153 207 K CB 0.066 32.476 32.500 -0.150 0.000 0.863 207 K HN 0.466 nan 8.250 nan 0.000 0.502 208 Y N 2.224 122.501 120.300 -0.037 0.000 2.610 208 Y HA -0.002 4.547 4.550 -0.001 0.000 0.332 208 Y C -1.830 174.046 175.900 -0.040 0.000 1.201 208 Y CA -2.122 55.958 58.100 -0.033 0.000 1.465 208 Y CB 0.190 38.634 38.460 -0.026 0.000 1.283 208 Y HN -0.001 nan 8.280 nan 0.000 0.563 209 P HA -0.063 nan 4.420 nan 0.000 0.270 209 P C 0.649 177.972 177.300 0.038 0.000 1.242 209 P CA 0.062 63.202 63.100 0.067 0.000 0.768 209 P CB 0.686 32.419 31.700 0.054 0.000 0.820 210 V N 1.804 121.726 119.914 0.014 0.000 2.568 210 V HA -0.254 3.865 4.120 -0.001 0.000 0.253 210 V C 1.317 177.402 176.094 -0.015 0.000 1.072 210 V CA 1.695 63.991 62.300 -0.007 0.000 1.084 210 V CB -1.169 30.643 31.823 -0.017 0.000 0.676 210 V HN 0.290 nan 8.190 nan 0.000 0.469 211 E N 0.315 120.509 120.200 -0.010 0.000 2.418 211 E HA 0.009 4.359 4.350 -0.001 0.000 0.197 211 E C 2.052 178.641 176.600 -0.018 0.000 1.026 211 E CA 0.438 56.828 56.400 -0.017 0.000 0.862 211 E CB -0.245 29.448 29.700 -0.012 0.000 0.799 211 E HN 0.484 nan 8.360 nan 0.000 0.518 212 R N -0.197 120.294 120.500 -0.015 0.000 2.317 212 R HA 0.226 4.565 4.340 -0.001 0.000 0.208 212 R C 0.557 176.835 176.300 -0.037 0.000 0.914 212 R CA -0.106 55.981 56.100 -0.021 0.000 1.060 212 R CB -0.345 29.943 30.300 -0.021 0.000 1.015 212 R HN 0.296 nan 8.270 nan 0.000 0.498 213 M N 1.242 120.818 119.600 -0.041 0.000 2.228 213 M HA 0.105 4.584 4.480 -0.001 0.000 0.351 213 M C -0.823 175.464 176.300 -0.022 0.000 1.233 213 M CA 0.268 55.542 55.300 -0.043 0.000 1.129 213 M CB 0.765 33.340 32.600 -0.042 0.000 1.604 213 M HN -0.291 nan 8.290 nan 0.000 0.457 214 V N 3.779 123.695 119.914 0.003 0.000 2.656 214 V HA 0.451 4.570 4.120 -0.001 0.000 0.307 214 V C 0.104 176.233 176.094 0.058 0.000 1.051 214 V CA -0.856 61.473 62.300 0.048 0.000 0.893 214 V CB 2.045 33.950 31.823 0.137 0.000 0.999 214 V HN 0.962 nan 8.190 nan 0.000 0.426 215 T N 1.459 116.054 114.554 0.069 0.000 2.868 215 T HA 0.308 4.657 4.350 -0.001 0.000 0.292 215 T C 0.970 175.723 174.700 0.090 0.000 1.028 215 T CA -0.277 61.862 62.100 0.064 0.000 1.059 215 T CB 1.027 69.927 68.868 0.054 0.000 0.991 215 T HN 0.430 nan 8.240 nan 0.000 0.531 216 L N 0.634 121.892 121.223 0.059 0.000 2.083 216 L HA 0.056 4.395 4.340 -0.001 0.000 0.209 216 L C 2.550 179.451 176.870 0.052 0.000 1.083 216 L CA 1.909 56.781 54.840 0.054 0.000 0.752 216 L CB -1.247 40.834 42.059 0.036 0.000 0.899 216 L HN 0.915 nan 8.230 nan 0.000 0.433 217 E N -1.010 119.224 120.200 0.057 0.000 2.118 217 E HA -0.308 4.041 4.350 -0.001 0.000 0.195 217 E C 2.248 178.893 176.600 0.075 0.000 0.992 217 E CA 1.627 58.058 56.400 0.053 0.000 0.804 217 E CB -0.306 29.425 29.700 0.051 0.000 0.741 217 E HN 0.714 nan 8.360 nan 0.000 0.458 218 H N -0.242 118.830 119.070 0.004 0.000 2.389 218 H HA 0.020 4.575 4.556 -0.001 0.000 0.299 218 H C 1.918 177.245 175.328 -0.001 0.000 1.081 218 H CA 1.758 57.807 56.048 0.002 0.000 1.345 218 H CB -0.235 29.530 29.762 0.006 0.000 1.393 218 H HN 0.184 nan 8.280 nan 0.000 0.520 219 L N -0.205 120.988 121.223 -0.049 0.000 2.046 219 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 219 L C 2.681 179.470 176.870 -0.135 0.000 1.077 219 L CA 1.528 56.300 54.840 -0.113 0.000 0.747 219 L CB -0.357 41.700 42.059 -0.003 0.000 0.896 219 L HN 0.284 nan 8.230 nan 0.000 0.432 220 R N -0.001 120.455 120.500 -0.073 0.000 2.115 220 R HA -0.138 4.201 4.340 -0.001 0.000 0.230 220 R C 2.086 178.338 176.300 -0.080 0.000 1.111 220 R CA 1.127 57.188 56.100 -0.065 0.000 0.976 220 R CB -0.210 30.073 30.300 -0.028 0.000 0.870 220 R HN 0.516 nan 8.270 nan 0.000 0.445 221 E N 0.732 120.877 120.200 -0.092 0.000 2.106 221 E HA -0.128 4.221 4.350 -0.001 0.000 0.192 221 E C 2.041 178.562 176.600 -0.131 0.000 0.984 221 E CA 0.800 57.150 56.400 -0.083 0.000 0.806 221 E CB -0.029 29.648 29.700 -0.038 0.000 0.750 221 E HN 0.291 nan 8.360 nan 0.000 0.458 222 L N 0.607 121.693 121.223 -0.228 0.000 2.093 222 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 222 L C 2.467 179.248 176.870 -0.147 0.000 1.085 222 L CA 0.620 55.331 54.840 -0.215 0.000 0.755 222 L CB -0.344 41.537 42.059 -0.297 0.000 0.904 222 L HN 0.048 nan 8.230 nan 0.000 0.435 223 V N -0.057 119.771 119.914 -0.144 0.000 2.343 223 V HA -0.307 3.812 4.120 -0.001 0.000 0.247 223 V C 2.460 178.505 176.094 -0.082 0.000 1.051 223 V CA 1.960 64.191 62.300 -0.116 0.000 1.036 223 V CB -0.425 31.334 31.823 -0.108 0.000 0.654 223 V HN 0.483 nan 8.190 nan 0.000 0.451 224 E N -0.326 119.831 120.200 -0.071 0.000 2.077 224 E HA -0.298 4.051 4.350 -0.001 0.000 0.193 224 E C 2.328 178.900 176.600 -0.046 0.000 0.989 224 E CA 1.543 57.913 56.400 -0.050 0.000 0.800 224 E CB -0.080 29.596 29.700 -0.040 0.000 0.746 224 E HN 0.684 nan 8.360 nan 0.000 0.452 225 Q N -0.005 119.763 119.800 -0.054 0.000 2.084 225 Q HA -0.195 4.144 4.340 -0.001 0.000 0.202 225 Q C 2.058 178.033 176.000 -0.041 0.000 0.978 225 Q CA 1.500 57.277 55.803 -0.043 0.000 0.844 225 Q CB -0.180 28.530 28.738 -0.047 0.000 0.898 225 Q HN 0.303 nan 8.270 nan 0.000 0.426 226 A N 0.642 123.430 122.820 -0.054 0.000 1.908 226 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 226 A C 1.968 179.529 177.584 -0.038 0.000 1.181 226 A CA 1.852 53.860 52.037 -0.048 0.000 0.627 226 A CB -0.758 18.205 19.000 -0.063 0.000 0.818 226 A HN 0.471 nan 8.150 nan 0.000 0.445 227 E N -0.676 119.501 120.200 -0.038 0.000 2.072 227 E HA -0.212 4.137 4.350 -0.001 0.000 0.191 227 E C 2.246 178.832 176.600 -0.023 0.000 0.985 227 E CA 1.397 57.779 56.400 -0.030 0.000 0.801 227 E CB -0.544 29.138 29.700 -0.030 0.000 0.750 227 E HN 0.858 nan 8.360 nan 0.000 0.452 228 Q N -0.031 119.755 119.800 -0.023 0.000 2.084 228 Q HA -0.138 4.201 4.340 -0.001 0.000 0.202 228 Q C 2.234 178.225 176.000 -0.015 0.000 0.978 228 Q CA 1.520 57.313 55.803 -0.018 0.000 0.844 228 Q CB -0.057 28.671 28.738 -0.017 0.000 0.898 228 Q HN 0.477 nan 8.270 nan 0.000 0.426 229 Q N 0.075 119.865 119.800 -0.017 0.000 2.360 229 Q HA -0.012 4.328 4.340 -0.001 0.000 0.202 229 Q C -0.526 175.465 176.000 -0.014 0.000 0.915 229 Q CA -0.006 55.788 55.803 -0.014 0.000 0.943 229 Q CB 0.513 29.243 28.738 -0.014 0.000 1.064 229 Q HN 0.202 nan 8.270 nan 0.000 0.511 230 D N 1.217 121.608 120.400 -0.016 0.000 2.697 230 D HA -0.178 4.461 4.640 -0.001 0.000 0.238 230 D C -0.935 175.356 176.300 -0.015 0.000 1.152 230 D CA 0.643 54.634 54.000 -0.015 0.000 0.666 230 D CB -1.130 39.663 40.800 -0.011 0.000 1.037 230 D HN 0.548 nan 8.370 nan 0.000 0.423 231 I N -4.072 116.486 120.570 -0.019 0.000 2.969 231 I HA 0.741 4.910 4.170 -0.001 0.000 0.307 231 I C -2.543 173.559 176.117 -0.025 0.000 1.149 231 I CA -2.757 58.531 61.300 -0.019 0.000 1.008 231 I CB 2.266 40.256 38.000 -0.018 0.000 1.232 231 I HN -0.300 nan 8.210 nan 0.000 0.435 232 P HA 0.130 nan 4.420 nan 0.000 0.267 232 P C 0.473 177.746 177.300 -0.044 0.000 1.205 232 P CA 0.006 63.089 63.100 -0.029 0.000 0.765 232 P CB 1.220 32.909 31.700 -0.018 0.000 0.828 233 A N 4.281 127.063 122.820 -0.063 0.000 2.024 233 A HA -0.190 4.129 4.320 -0.001 0.000 0.220 233 A C 2.099 179.616 177.584 -0.111 0.000 1.164 233 A CA 2.033 54.011 52.037 -0.098 0.000 0.643 233 A CB -1.433 17.491 19.000 -0.125 0.000 0.806 233 A HN 0.557 nan 8.150 nan 0.000 0.451 234 A N -0.069 122.703 122.820 -0.079 0.000 1.972 234 A HA -0.186 4.134 4.320 -0.001 0.000 0.219 234 A C 1.840 179.410 177.584 -0.023 0.000 1.169 234 A CA 1.578 53.584 52.037 -0.050 0.000 0.635 234 A CB -0.495 18.500 19.000 -0.008 0.000 0.810 234 A HN 0.670 nan 8.150 nan 0.000 0.446 235 E N -0.420 119.766 120.200 -0.023 0.000 2.153 235 E HA -0.133 4.216 4.350 -0.001 0.000 0.194 235 E C 1.626 178.219 176.600 -0.012 0.000 0.988 235 E CA 1.153 57.547 56.400 -0.010 0.000 0.811 235 E CB -0.191 29.502 29.700 -0.011 0.000 0.746 235 E HN 0.677 nan 8.360 nan 0.000 0.466 236 L N -0.204 120.997 121.223 -0.036 0.000 2.470 236 L HA 0.061 4.400 4.340 -0.001 0.000 0.219 236 L C 2.118 178.962 176.870 -0.042 0.000 1.071 236 L CA 0.118 54.935 54.840 -0.039 0.000 0.850 236 L CB 0.052 42.071 42.059 -0.067 0.000 1.040 236 L HN 0.095 nan 8.230 nan 0.000 0.475 237 L N -0.415 120.760 121.223 -0.080 0.000 2.127 237 L HA -0.055 4.284 4.340 -0.001 0.000 0.203 237 L C 1.976 178.931 176.870 0.142 0.000 1.080 237 L CA 0.687 55.470 54.840 -0.096 0.000 0.768 237 L CB -0.380 41.393 42.059 -0.476 0.000 0.924 237 L HN 0.169 nan 8.230 nan 0.000 0.444 238 D N 0.195 120.674 120.400 0.131 0.000 2.182 238 D HA -0.126 4.514 4.640 -0.001 0.000 0.201 238 D C -0.627 175.749 176.300 0.127 0.000 0.986 238 D CA 1.201 55.310 54.000 0.182 0.000 0.847 238 D CB -1.322 39.548 40.800 0.117 0.000 0.942 238 D HN 0.259 nan 8.370 nan 0.000 0.467 239 P HA -0.015 nan 4.420 nan 0.000 0.226 239 P C 1.329 178.673 177.300 0.074 0.000 1.153 239 P CA 0.617 63.758 63.100 0.068 0.000 0.777 239 P CB 0.012 31.744 31.700 0.052 0.000 0.794 240 L N -2.015 119.271 121.223 0.105 0.000 2.395 240 L HA -0.003 4.336 4.340 -0.001 0.000 0.218 240 L C 1.025 177.927 176.870 0.054 0.000 1.130 240 L CA 0.224 55.123 54.840 0.098 0.000 0.826 240 L CB -0.621 41.531 42.059 0.155 0.000 0.941 240 L HN -0.006 nan 8.230 nan 0.000 0.451 241 L N 0.732 121.984 121.223 0.048 0.000 2.397 241 L HA 0.186 4.526 4.340 -0.001 0.000 0.271 241 L C 0.355 177.220 176.870 -0.009 0.000 1.148 241 L CA -0.284 54.546 54.840 -0.016 0.000 0.825 241 L CB 0.654 42.694 42.059 -0.030 0.000 1.117 241 L HN 0.036 nan 8.230 nan 0.000 0.456 242 M N 2.228 121.809 119.600 -0.032 0.000 2.291 242 M HA 0.386 4.865 4.480 -0.001 0.000 0.324 242 M C -2.168 174.144 176.300 0.021 0.000 1.148 242 M CA -2.463 52.844 55.300 0.011 0.000 1.104 242 M CB 0.095 32.714 32.600 0.032 0.000 1.483 242 M HN 0.172 nan 8.290 nan 0.000 0.467 243 P HA 0.027 nan 4.420 nan 0.000 0.267 243 P C 0.908 178.207 177.300 -0.001 0.000 1.201 243 P CA 0.143 63.244 63.100 0.002 0.000 0.775 243 P CB 0.257 31.938 31.700 -0.032 0.000 0.854 244 M N 1.505 121.110 119.600 0.008 0.000 2.358 244 M HA -0.132 4.347 4.480 -0.001 0.000 0.264 244 M C 0.756 177.028 176.300 -0.046 0.000 1.064 244 M CA 1.870 57.209 55.300 0.065 0.000 1.093 244 M CB -0.565 32.139 32.600 0.174 0.000 1.401 244 M HN 0.176 nan 8.290 nan 0.000 0.440 245 D N 0.408 120.589 120.400 -0.366 0.000 2.349 245 D HA -0.017 4.622 4.640 -0.001 0.000 0.214 245 D C 1.654 177.749 176.300 -0.342 0.000 1.063 245 D CA 0.931 54.472 54.000 -0.765 0.000 0.847 245 D CB -0.400 39.406 40.800 -1.657 0.000 0.933 245 D HN 0.608 nan 8.370 nan 0.000 0.513 246 S N 1.425 117.052 115.700 -0.122 0.000 2.402 246 S HA -0.123 4.346 4.470 -0.001 0.000 0.233 246 S C -0.656 173.953 174.600 0.014 0.000 1.030 246 S CA 0.632 58.824 58.200 -0.014 0.000 1.003 246 S CB -1.445 61.854 63.200 0.164 0.000 0.813 246 S HN 0.181 nan 8.310 nan 0.000 0.477 247 P HA 0.126 nan 4.420 nan 0.000 0.222 247 P C 0.902 178.355 177.300 0.255 0.000 1.147 247 P CA 1.547 64.778 63.100 0.217 0.000 0.790 247 P CB -0.188 31.708 31.700 0.325 0.000 0.780 248 A N -0.812 122.101 122.820 0.156 0.000 2.460 248 A HA 0.160 4.479 4.320 -0.001 0.000 0.258 248 A C 1.870 179.456 177.584 0.003 0.000 1.300 248 A CA 0.295 52.402 52.037 0.116 0.000 0.913 248 A CB -0.910 18.116 19.000 0.044 0.000 1.031 248 A HN 0.185 nan 8.150 nan 0.000 0.512 249 S N 0.248 115.901 115.700 -0.078 0.000 2.419 249 S HA -0.201 4.268 4.470 -0.001 0.000 0.235 249 S C 1.128 175.641 174.600 -0.146 0.000 1.019 249 S CA 1.466 59.594 58.200 -0.120 0.000 0.982 249 S CB -0.363 62.747 63.200 -0.150 0.000 0.789 249 S HN 0.541 nan 8.310 nan 0.000 0.490 250 D N 0.553 120.820 120.400 -0.222 0.000 2.219 250 D HA 0.019 4.658 4.640 -0.001 0.000 0.205 250 D C -0.089 175.958 176.300 -0.422 0.000 0.970 250 D CA 0.772 54.555 54.000 -0.362 0.000 0.851 250 D CB -0.139 40.347 40.800 -0.523 0.000 0.943 250 D HN 0.519 nan 8.370 nan 0.000 0.488 251 Y N 0.407 120.599 120.300 -0.180 0.000 2.301 251 Y HA 0.271 4.820 4.550 -0.001 0.000 0.325 251 Y C -1.767 174.071 175.900 -0.103 0.000 1.203 251 Y CA -2.369 55.640 58.100 -0.151 0.000 1.255 251 Y CB 0.102 38.444 38.460 -0.196 0.000 1.232 251 Y HN -0.206 nan 8.280 nan 0.000 0.501 252 P HA 0.011 nan 4.420 nan 0.000 0.269 252 P C -0.949 176.374 177.300 0.038 0.000 1.209 252 P CA -0.152 62.967 63.100 0.032 0.000 0.776 252 P CB 0.761 32.478 31.700 0.028 0.000 0.876 253 V N 4.279 124.202 119.914 0.015 0.000 2.472 253 V HA 0.407 4.526 4.120 -0.001 0.000 0.290 253 V C -0.717 175.377 176.094 -0.000 0.000 1.037 253 V CA -0.559 61.752 62.300 0.018 0.000 0.908 253 V CB 1.559 33.391 31.823 0.015 0.000 0.985 253 V HN 0.157 nan 8.190 nan 0.000 0.454 254 V N 7.153 127.058 119.914 -0.015 0.000 2.487 254 V HA 0.484 4.603 4.120 -0.001 0.000 0.298 254 V C -0.057 175.993 176.094 -0.072 0.000 1.028 254 V CA -0.771 61.501 62.300 -0.047 0.000 0.860 254 V CB 1.756 33.538 31.823 -0.070 0.000 0.991 254 V HN 0.925 nan 8.190 nan 0.000 0.427 255 N N 4.872 123.534 118.700 -0.063 0.000 2.430 255 N HA 0.597 5.336 4.740 -0.001 0.000 0.292 255 N C -1.467 173.991 175.510 -0.088 0.000 1.051 255 N CA -0.425 52.585 53.050 -0.066 0.000 0.917 255 N CB 1.657 40.123 38.487 -0.034 0.000 1.164 255 N HN 0.591 nan 8.380 nan 0.000 0.484 256 L N 4.035 125.193 121.223 -0.108 0.000 2.365 256 L HA 0.534 4.873 4.340 -0.001 0.000 0.273 256 L C -2.108 174.730 176.870 -0.053 0.000 1.000 256 L CA -1.975 52.803 54.840 -0.103 0.000 0.819 256 L CB 2.369 44.322 42.059 -0.177 0.000 1.284 256 L HN 0.419 nan 8.230 nan 0.000 0.418 257 P HA 0.097 nan 4.420 nan 0.000 0.272 257 P C 0.833 178.140 177.300 0.012 0.000 1.223 257 P CA -0.356 62.741 63.100 -0.005 0.000 0.784 257 P CB 1.168 32.869 31.700 0.002 0.000 0.923 258 L N 1.542 122.776 121.223 0.019 0.000 2.189 258 L HA -0.197 4.142 4.340 -0.001 0.000 0.214 258 L C 2.391 179.297 176.870 0.061 0.000 1.097 258 L CA 2.317 57.175 54.840 0.031 0.000 0.764 258 L CB -1.512 40.561 42.059 0.024 0.000 0.900 258 L HN 0.502 nan 8.230 nan 0.000 0.436 259 T N -5.349 109.247 114.554 0.070 0.000 3.007 259 T HA -0.055 4.294 4.350 -0.001 0.000 0.270 259 T C 1.823 176.646 174.700 0.206 0.000 1.107 259 T CA 1.219 63.392 62.100 0.121 0.000 1.118 259 T CB 0.053 68.975 68.868 0.089 0.000 0.889 259 T HN 0.196 nan 8.240 nan 0.000 0.506 260 S N 1.387 117.174 115.700 0.144 0.000 2.502 260 S HA 0.065 4.534 4.470 -0.001 0.000 0.228 260 S C 2.346 177.077 174.600 0.218 0.000 1.061 260 S CA 0.521 58.820 58.200 0.166 0.000 0.935 260 S CB -0.055 63.171 63.200 0.043 0.000 0.809 260 S HN 0.781 nan 8.310 nan 0.000 0.510 261 S N 1.680 117.457 115.700 0.128 0.000 2.419 261 S HA -0.036 4.433 4.470 -0.001 0.000 0.233 261 S C 1.868 176.578 174.600 0.184 0.000 1.016 261 S CA 0.949 59.235 58.200 0.143 0.000 0.974 261 S CB -0.726 62.508 63.200 0.056 0.000 0.786 261 S HN 0.270 nan 8.310 nan 0.000 0.492 262 V N 0.657 120.641 119.914 0.117 0.000 2.407 262 V HA -0.147 3.972 4.120 -0.001 0.000 0.248 262 V C 1.983 178.032 176.094 -0.074 0.000 1.055 262 V CA 1.697 63.983 62.300 -0.023 0.000 1.049 262 V CB -0.798 30.938 31.823 -0.145 0.000 0.662 262 V HN 0.603 nan 8.190 nan 0.000 0.455 263 Y N -1.035 119.313 120.300 0.079 0.000 2.220 263 Y HA -0.067 4.482 4.550 -0.001 0.000 0.291 263 Y C 2.162 178.121 175.900 0.098 0.000 1.129 263 Y CA 1.984 60.126 58.100 0.071 0.000 1.161 263 Y CB -0.770 37.731 38.460 0.067 0.000 0.997 263 Y HN 0.356 nan 8.280 nan 0.000 0.522 264 F N 1.464 121.500 119.950 0.143 0.000 2.095 264 F HA -0.229 4.297 4.527 -0.001 0.000 0.298 264 F C 1.930 177.745 175.800 0.025 0.000 1.104 264 F CA 1.760 59.799 58.000 0.066 0.000 1.232 264 F CB -0.297 38.727 39.000 0.040 0.000 0.987 264 F HN -0.136 nan 8.300 nan 0.000 0.475 265 K N -0.202 120.255 120.400 0.095 0.000 2.504 265 K HA -0.088 4.231 4.320 -0.001 0.000 0.195 265 K C 0.994 177.545 176.600 -0.082 0.000 1.036 265 K CA 0.924 57.190 56.287 -0.035 0.000 0.984 265 K CB -0.410 32.112 32.500 0.036 0.000 0.788 265 K HN 0.441 nan 8.250 nan 0.000 0.488 266 N N -0.380 118.282 118.700 -0.063 0.000 2.270 266 N HA 0.019 4.758 4.740 -0.001 0.000 0.198 266 N C 0.345 175.812 175.510 -0.071 0.000 1.117 266 N CA 0.137 53.150 53.050 -0.062 0.000 0.845 266 N CB 0.951 39.406 38.487 -0.053 0.000 0.980 266 N HN 0.241 nan 8.380 nan 0.000 0.486 267 G N 0.641 109.361 108.800 -0.134 0.000 2.157 267 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.239 267 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.239 267 G C -0.504 174.339 174.900 -0.095 0.000 0.982 267 G CA -0.484 44.527 45.100 -0.148 0.000 0.650 267 G HN 0.292 nan 8.290 nan 0.000 0.527 268 N N 1.448 120.129 118.700 -0.031 0.000 2.438 268 N HA 0.467 5.206 4.740 -0.001 0.000 0.282 268 N C -2.902 172.661 175.510 0.089 0.000 1.037 268 N CA -1.207 51.872 53.050 0.049 0.000 0.942 268 N CB 1.747 40.318 38.487 0.140 0.000 1.136 268 N HN 0.061 nan 8.380 nan 0.000 0.481 269 P HA 0.095 nan 4.420 nan 0.000 0.275 269 P C -0.413 176.972 177.300 0.142 0.000 1.228 269 P CA -0.310 62.870 63.100 0.134 0.000 0.786 269 P CB 0.873 32.619 31.700 0.076 0.000 0.927 270 V N 0.423 120.441 119.914 0.173 0.000 2.962 270 V HA 0.623 4.742 4.120 -0.001 0.000 0.313 270 V C -0.474 175.640 176.094 0.033 0.000 1.099 270 V CA -1.193 61.160 62.300 0.087 0.000 0.971 270 V CB 2.428 34.317 31.823 0.109 0.000 1.028 270 V HN 0.290 nan 8.190 nan 0.000 0.430 271 R N 1.010 121.508 120.500 -0.005 0.000 2.428 271 R HA 0.769 5.108 4.340 -0.001 0.000 0.294 271 R C -0.429 175.854 176.300 -0.028 0.000 1.000 271 R CA -0.221 55.870 56.100 -0.015 0.000 0.960 271 R CB 1.780 32.068 30.300 -0.021 0.000 1.076 271 R HN 0.988 nan 8.270 nan 0.000 0.475 272 T N -0.399 114.137 114.554 -0.030 0.000 2.894 272 T HA 0.140 4.489 4.350 -0.001 0.000 0.309 272 T C 1.147 175.829 174.700 -0.028 0.000 1.208 272 T CA -0.397 61.680 62.100 -0.037 0.000 1.016 272 T CB 1.414 70.247 68.868 -0.058 0.000 1.192 272 T HN 0.670 nan 8.240 nan 0.000 0.491 273 S N 2.557 118.241 115.700 -0.027 0.000 2.404 273 S HA 0.108 4.577 4.470 -0.001 0.000 0.216 273 S C 1.477 176.065 174.600 -0.019 0.000 1.039 273 S CA 0.985 59.173 58.200 -0.020 0.000 1.062 273 S CB -1.451 61.738 63.200 -0.019 0.000 1.046 273 S HN 1.183 nan 8.310 nan 0.000 0.415 274 G N 1.591 110.378 108.800 -0.021 0.000 2.439 274 G HA2 0.542 4.501 3.960 -0.001 0.000 0.298 274 G HA3 0.542 4.501 3.960 -0.001 0.000 0.298 274 G C -0.457 174.430 174.900 -0.021 0.000 1.044 274 G CA 0.067 45.156 45.100 -0.019 0.000 1.168 274 G HN 0.993 nan 8.290 nan 0.000 0.433 275 A N 4.907 127.718 122.820 -0.015 0.000 2.465 275 A HA 0.790 5.109 4.320 -0.001 0.000 0.292 275 A C -2.149 175.434 177.584 -0.002 0.000 1.041 275 A CA -1.116 50.915 52.037 -0.012 0.000 0.718 275 A CB 1.680 20.671 19.000 -0.015 0.000 1.266 275 A HN 0.581 nan 8.150 nan 0.000 0.403 276 P HA 0.198 nan 4.420 nan 0.000 0.271 276 P C 0.626 177.933 177.300 0.012 0.000 1.244 276 P CA -0.352 62.753 63.100 0.009 0.000 0.793 276 P CB 0.670 32.380 31.700 0.017 0.000 0.984 277 L N -1.080 120.151 121.223 0.012 0.000 2.376 277 L HA -0.014 4.325 4.340 -0.001 0.000 0.219 277 L C 1.367 178.249 176.870 0.019 0.000 1.133 277 L CA 1.033 55.881 54.840 0.013 0.000 0.816 277 L CB -0.436 41.630 42.059 0.011 0.000 0.933 277 L HN 0.603 nan 8.230 nan 0.000 0.449 278 E N -0.934 119.281 120.200 0.025 0.000 2.388 278 E HA 0.435 4.784 4.350 -0.001 0.000 0.269 278 E C -0.251 176.375 176.600 0.043 0.000 1.172 278 E CA -0.011 56.408 56.400 0.032 0.000 0.887 278 E CB 0.651 30.369 29.700 0.031 0.000 1.544 278 E HN -0.019 nan 8.360 nan 0.000 0.451 279 G N -0.401 108.429 108.800 0.050 0.000 2.796 279 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.571 279 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.571 279 G C -0.635 174.290 174.900 0.043 0.000 1.370 279 G CA -0.316 44.825 45.100 0.068 0.000 0.856 279 G HN 0.514 nan 8.290 nan 0.000 0.538 280 L N -0.367 120.858 121.223 0.004 0.000 2.453 280 L HA 0.679 5.019 4.340 -0.001 0.000 0.261 280 L C 1.021 177.842 176.870 -0.081 0.000 1.179 280 L CA -0.456 54.296 54.840 -0.148 0.000 0.813 280 L CB 1.153 42.873 42.059 -0.565 0.000 1.110 280 L HN 1.243 nan 8.230 nan 0.000 0.466 281 V N -0.555 119.317 119.914 -0.070 0.000 3.012 281 V HA 0.530 4.649 4.120 -0.001 0.000 0.307 281 V C -0.665 175.444 176.094 0.024 0.000 1.166 281 V CA -1.145 61.159 62.300 0.006 0.000 0.974 281 V CB 1.909 33.745 31.823 0.021 0.000 1.040 281 V HN 0.681 nan 8.190 nan 0.000 0.428 282 R N 1.643 122.183 120.500 0.066 0.000 2.357 282 R HA 0.758 5.097 4.340 -0.001 0.000 0.296 282 R C -0.978 175.385 176.300 0.105 0.000 1.052 282 R CA -0.470 55.730 56.100 0.167 0.000 0.988 282 R CB 1.814 32.214 30.300 0.166 0.000 1.025 282 R HN 0.705 nan 8.270 nan 0.000 0.469 283 V N 2.520 122.470 119.914 0.060 0.000 2.495 283 V HA 0.380 4.499 4.120 -0.001 0.000 0.298 283 V C 0.270 176.308 176.094 -0.092 0.000 1.031 283 V CA -0.712 61.523 62.300 -0.107 0.000 0.871 283 V CB 1.731 33.366 31.823 -0.314 0.000 0.988 283 V HN 0.966 nan 8.190 nan 0.000 0.432 284 T N 1.086 115.600 114.554 -0.067 0.000 2.930 284 T HA 0.730 5.079 4.350 -0.001 0.000 0.290 284 T C -0.606 174.057 174.700 -0.061 0.000 1.052 284 T CA -0.866 61.222 62.100 -0.020 0.000 1.017 284 T CB 2.413 71.307 68.868 0.043 0.000 1.137 284 T HN 0.593 nan 8.240 nan 0.000 0.511 285 E N -0.166 120.018 120.200 -0.027 0.000 2.243 285 E HA 0.556 4.906 4.350 -0.001 0.000 0.260 285 E C 1.057 177.653 176.600 -0.006 0.000 0.985 285 E CA -0.837 55.550 56.400 -0.023 0.000 0.858 285 E CB 1.285 30.982 29.700 -0.006 0.000 1.210 285 E HN 1.081 nan 8.360 nan 0.000 0.411 286 G N 1.280 110.077 108.800 -0.005 0.000 2.477 286 G HA2 -0.390 3.569 3.960 -0.001 0.000 0.740 286 G HA3 -0.390 3.569 3.960 -0.001 0.000 0.740 286 G C 0.596 175.497 174.900 0.003 0.000 1.399 286 G CA 0.947 46.048 45.100 0.002 0.000 0.902 286 G HN 0.734 nan 8.290 nan 0.000 0.507 287 E N 0.045 120.249 120.200 0.006 0.000 2.076 287 E HA -0.056 4.293 4.350 -0.001 0.000 0.190 287 E C 2.899 179.505 176.600 0.011 0.000 0.979 287 E CA 0.981 57.385 56.400 0.007 0.000 0.807 287 E CB -0.434 29.270 29.700 0.007 0.000 0.761 287 E HN 0.696 nan 8.360 nan 0.000 0.454 288 N N 1.090 119.799 118.700 0.015 0.000 2.513 288 N HA -0.074 4.665 4.740 -0.001 0.000 0.187 288 N C 1.569 177.094 175.510 0.026 0.000 1.056 288 N CA 0.888 53.951 53.050 0.021 0.000 0.907 288 N CB -0.863 37.638 38.487 0.024 0.000 0.954 288 N HN 0.282 nan 8.380 nan 0.000 0.445 289 G N -0.250 108.564 108.800 0.024 0.000 2.323 289 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.292 289 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.292 289 G C -0.035 174.900 174.900 0.057 0.000 1.040 289 G CA 0.585 45.704 45.100 0.031 0.000 0.942 289 G HN 0.991 nan 8.290 nan 0.000 0.506 290 K N -0.295 120.139 120.400 0.056 0.000 2.412 290 K HA 0.381 4.700 4.320 -0.001 0.000 0.281 290 K C 0.297 176.968 176.600 0.118 0.000 1.027 290 K CA -0.836 55.503 56.287 0.087 0.000 0.989 290 K CB 0.133 32.670 32.500 0.061 0.000 0.935 290 K HN 0.146 nan 8.250 nan 0.000 0.475 291 F N 6.811 126.766 119.950 0.009 0.000 2.467 291 F HA 0.136 4.662 4.527 -0.001 0.000 0.362 291 F C 0.767 176.590 175.800 0.039 0.000 1.090 291 F CA -0.376 57.625 58.000 0.002 0.000 1.202 291 F CB 0.406 39.397 39.000 -0.016 0.000 1.113 291 F HN 0.537 nan 8.300 nan 0.000 0.541 292 I N 2.696 122.894 120.570 -0.621 0.000 4.154 292 I HA 0.686 4.855 4.170 -0.001 0.000 0.334 292 I C 0.538 176.306 176.117 -0.580 0.000 1.371 292 I CA 0.284 61.328 61.300 -0.427 0.000 1.110 292 I CB -0.015 37.919 38.000 -0.111 0.000 1.085 292 I HN 0.756 nan 8.210 nan 0.000 0.398 293 G N 1.499 109.509 108.800 -1.317 0.000 2.346 293 G HA2 0.167 4.127 3.960 -0.001 0.000 0.294 293 G HA3 0.167 4.127 3.960 -0.001 0.000 0.294 293 G C -1.236 173.533 174.900 -0.217 0.000 1.294 293 G CA -0.885 43.833 45.100 -0.636 0.000 0.962 293 G HN -0.035 nan 8.290 nan 0.000 0.508 294 M N 0.779 120.473 119.600 0.157 0.000 2.318 294 M HA 0.642 5.121 4.480 -0.001 0.000 0.347 294 M C 0.835 177.270 176.300 0.226 0.000 1.175 294 M CA -0.259 55.162 55.300 0.202 0.000 1.075 294 M CB 0.552 33.330 32.600 0.296 0.000 1.614 294 M HN 1.193 nan 8.290 nan 0.000 0.456 295 G N 1.088 110.007 108.800 0.197 0.000 2.816 295 G HA2 0.720 4.680 3.960 -0.001 0.000 0.288 295 G HA3 0.720 4.680 3.960 -0.001 0.000 0.288 295 G C -1.644 173.328 174.900 0.120 0.000 1.334 295 G CA -0.415 44.838 45.100 0.255 0.000 0.978 295 G HN 0.677 nan 8.290 nan 0.000 0.493 296 E N -0.472 119.799 120.200 0.118 0.000 2.321 296 E HA 0.339 4.688 4.350 -0.001 0.000 0.281 296 E C -1.262 175.379 176.600 0.068 0.000 0.910 296 E CA -0.784 55.655 56.400 0.066 0.000 0.770 296 E CB 1.892 31.622 29.700 0.050 0.000 1.225 296 E HN 0.227 nan 8.360 nan 0.000 0.417 297 I N 4.643 125.243 120.570 0.050 0.000 2.598 297 I HA 0.036 4.205 4.170 -0.001 0.000 0.284 297 I C 0.481 176.623 176.117 0.040 0.000 1.140 297 I CA 0.451 61.778 61.300 0.044 0.000 1.420 297 I CB 0.083 38.103 38.000 0.033 0.000 1.387 297 I HN 0.474 nan 8.210 nan 0.000 0.553 298 D N 3.902 124.327 120.400 0.040 0.000 2.511 298 D HA 0.187 4.826 4.640 -0.001 0.000 0.276 298 D C 0.613 176.928 176.300 0.025 0.000 1.220 298 D CA -0.409 53.610 54.000 0.033 0.000 1.077 298 D CB 0.369 41.189 40.800 0.033 0.000 1.126 298 D HN 0.360 nan 8.370 nan 0.000 0.583 299 D N -0.642 119.771 120.400 0.021 0.000 2.092 299 D HA -0.149 4.490 4.640 -0.001 0.000 0.193 299 D C 1.393 177.701 176.300 0.014 0.000 0.994 299 D CA 1.333 55.343 54.000 0.016 0.000 0.828 299 D CB -0.334 40.474 40.800 0.014 0.000 0.963 299 D HN 0.476 nan 8.370 nan 0.000 0.450 300 E N -0.379 119.829 120.200 0.014 0.000 2.515 300 E HA 0.156 4.506 4.350 -0.001 0.000 0.201 300 E C 1.374 177.981 176.600 0.012 0.000 1.071 300 E CA 0.673 57.080 56.400 0.011 0.000 0.880 300 E CB -0.495 29.212 29.700 0.010 0.000 0.828 300 E HN 0.379 nan 8.360 nan 0.000 0.540 301 G N 0.778 109.588 108.800 0.015 0.000 2.155 301 G HA2 -0.395 3.565 3.960 -0.001 0.000 0.257 301 G HA3 -0.395 3.565 3.960 -0.001 0.000 0.257 301 G C 0.224 175.135 174.900 0.018 0.000 0.983 301 G CA 0.373 45.482 45.100 0.015 0.000 0.676 301 G HN 0.274 nan 8.290 nan 0.000 0.528 302 R N -0.800 119.715 120.500 0.025 0.000 2.528 302 R HA 0.525 4.864 4.340 -0.001 0.000 0.271 302 R C 0.188 176.522 176.300 0.057 0.000 1.056 302 R CA -0.610 55.511 56.100 0.035 0.000 1.117 302 R CB 1.309 31.633 30.300 0.039 0.000 1.085 302 R HN 0.059 nan 8.270 nan 0.000 0.530 303 V N 2.417 122.375 119.914 0.074 0.000 2.339 303 V HA 0.240 4.359 4.120 -0.001 0.000 0.261 303 V C 0.219 176.469 176.094 0.262 0.000 1.058 303 V CA -0.494 61.876 62.300 0.116 0.000 0.897 303 V CB 0.634 32.474 31.823 0.027 0.000 1.052 303 V HN 0.821 nan 8.190 nan 0.000 0.480 304 A N 8.824 131.769 122.820 0.207 0.000 2.331 304 A HA 0.742 5.061 4.320 -0.001 0.000 0.283 304 A C -2.232 175.451 177.584 0.164 0.000 1.142 304 A CA -1.702 50.436 52.037 0.168 0.000 0.812 304 A CB 0.448 19.491 19.000 0.071 0.000 1.074 304 A HN 0.596 nan 8.150 nan 0.000 0.497 305 P HA 0.184 nan 4.420 nan 0.000 0.271 305 P C -0.200 177.011 177.300 -0.147 0.000 1.216 305 P CA -0.027 62.801 63.100 -0.455 0.000 0.771 305 P CB 1.257 32.308 31.700 -1.081 0.000 0.864 306 R N 2.092 122.573 120.500 -0.033 0.000 2.302 306 R HA 0.213 4.552 4.340 -0.001 0.000 0.187 306 R C 0.519 176.834 176.300 0.024 0.000 0.904 306 R CA 0.460 56.569 56.100 0.014 0.000 1.105 306 R CB -0.035 30.307 30.300 0.071 0.000 1.239 306 R HN 0.381 nan 8.270 nan 0.000 0.620 307 R N 1.020 121.573 120.500 0.088 0.000 2.531 307 R HA 0.425 4.764 4.340 -0.001 0.000 0.293 307 R C -1.500 174.904 176.300 0.173 0.000 1.124 307 R CA -0.067 56.099 56.100 0.109 0.000 0.945 307 R CB 0.447 30.846 30.300 0.165 0.000 1.195 307 R HN -0.047 nan 8.270 nan 0.000 0.433 308 L N 3.433 124.691 121.223 0.059 0.000 2.334 308 L HA 0.649 4.988 4.340 -0.001 0.000 0.272 308 L C -0.047 176.867 176.870 0.073 0.000 1.020 308 L CA -1.654 53.218 54.840 0.054 0.000 0.812 308 L CB 1.930 43.968 42.059 -0.034 0.000 1.264 308 L HN 0.195 nan 8.230 nan 0.000 0.439 309 V N 1.909 121.869 119.914 0.077 0.000 2.583 309 V HA 0.093 4.212 4.120 -0.001 0.000 0.287 309 V C 0.509 176.628 176.094 0.042 0.000 1.051 309 V CA -0.596 61.764 62.300 0.100 0.000 1.010 309 V CB 1.545 33.442 31.823 0.123 0.000 0.988 309 V HN 0.407 nan 8.190 nan 0.000 0.478 310 V N 4.142 124.078 119.914 0.036 0.000 2.788 310 V HA 0.061 4.180 4.120 -0.001 0.000 0.307 310 V C 0.408 176.515 176.094 0.020 0.000 1.069 310 V CA 0.230 62.540 62.300 0.016 0.000 1.173 310 V CB 0.634 32.464 31.823 0.012 0.000 0.925 310 V HN 0.994 nan 8.190 nan 0.000 0.492 311 E N 3.313 123.518 120.200 0.009 0.000 2.187 311 E HA 0.732 5.081 4.350 -0.001 0.000 0.268 311 E C -0.832 175.771 176.600 0.006 0.000 0.896 311 E CA -0.277 56.129 56.400 0.010 0.000 0.766 311 E CB 1.585 31.288 29.700 0.004 0.000 1.142 311 E HN 0.825 nan 8.360 nan 0.000 0.408 312 Y N 0.000 120.306 120.300 0.010 0.000 2.660 312 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 312 Y CA 0.000 58.104 58.100 0.007 0.000 1.940 312 Y CB 0.000 nan 38.460 nan 0.000 1.050 312 Y HN 0.000 nan 8.280 nan 0.000 0.758