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 3krg_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLGHQTLGS NDGWGAYSTG TTGGSKASSS NVYTVSNRNQ LVSALGKETN DATA SEQUENCE TTPKIIYIKG TIDMNVDDNL KPLGLNDYKD PEYDLDKYLK AYDPSTWGKK DATA SEQUENCE EPSGTQEEAR ARSQKNQKAR VMVDIPANTT IVGSGTNAKV VGGNFQIKSD DATA SEQUENCE NVIIRNIEFQ DAYDYFPQWD PTAGSSGNWA SQYDNITING GTHIWIDHCT DATA SEQUENCE FNDGSRPDST SPKYYGRKYQ HHDGQTDASN GANYITMSYN YYHDHDASSI DATA SEQUENCE FGSSDSKTSD DGKLKITLHH NRYKNIVQRA PRVRFGQVHV YNNYYEGSTS DATA SEQUENCE SSSYPFSYAW GIGKSSKIYA QNNVIDVPGL SAAKTISVFS GGTALYDSGT DATA SEQUENCE LLNGTQINAS AANGLSSSVG WTPSLHGSID ASANVKSNVI NQAGAGKLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.628 177.584 0.074 0.000 1.274 1 A CA 0.000 52.065 52.037 0.046 0.000 0.836 1 A CB 0.000 19.059 19.000 0.098 0.000 0.831 2 D N 0.452 120.910 120.400 0.097 0.000 2.414 2 D HA 0.334 5.015 4.640 0.069 0.000 0.251 2 D C 1.195 177.604 176.300 0.182 0.000 1.252 2 D CA -0.356 53.730 54.000 0.143 0.000 0.999 2 D CB 0.188 41.093 40.800 0.176 0.000 1.093 2 D HN 0.399 nan 8.370 nan 0.000 0.515 3 L N -0.310 121.005 121.223 0.153 0.000 2.141 3 L HA -0.000 4.381 4.340 0.069 0.000 0.209 3 L C 2.491 179.408 176.870 0.079 0.000 1.094 3 L CA 1.449 56.344 54.840 0.091 0.000 0.763 3 L CB -0.796 41.280 42.059 0.030 0.000 0.908 3 L HN 0.664 nan 8.230 nan 0.000 0.437 4 G N -0.879 107.999 108.800 0.130 0.000 2.432 4 G HA2 -0.250 3.751 3.960 0.069 0.000 0.219 4 G HA3 -0.250 3.751 3.960 0.069 0.000 0.219 4 G C 1.078 175.926 174.900 -0.087 0.000 1.135 4 G CA 0.721 45.746 45.100 -0.125 0.000 0.767 4 G HN 0.458 nan 8.290 nan 0.000 0.550 5 H N -0.692 118.426 119.070 0.080 0.000 2.705 5 H HA 0.300 4.898 4.556 0.069 0.000 0.269 5 H C 1.157 176.544 175.328 0.098 0.000 0.998 5 H CA -0.352 55.747 56.048 0.084 0.000 1.193 5 H CB 0.342 30.159 29.762 0.090 0.000 1.485 5 H HN 0.325 nan 8.280 nan 0.000 0.521 6 Q N 1.018 120.954 119.800 0.227 0.000 2.454 6 Q HA 0.178 4.560 4.340 0.069 0.000 0.247 6 Q C 0.303 176.456 176.000 0.256 0.000 1.028 6 Q CA 0.410 56.349 55.803 0.226 0.000 0.910 6 Q CB 0.876 29.769 28.738 0.258 0.000 1.276 6 Q HN 0.368 nan 8.270 nan 0.000 0.489 7 T N -1.591 113.098 114.554 0.224 0.000 2.942 7 T HA 0.488 4.879 4.350 0.069 0.000 0.289 7 T C -0.521 174.223 174.700 0.073 0.000 1.044 7 T CA -1.058 61.154 62.100 0.188 0.000 1.023 7 T CB 0.838 69.758 68.868 0.087 0.000 1.123 7 T HN 0.387 nan 8.240 nan 0.000 0.512 8 L N 2.356 123.483 121.223 -0.160 0.000 2.499 8 L HA 0.495 4.877 4.340 0.069 0.000 0.273 8 L C 0.989 177.647 176.870 -0.354 0.000 1.195 8 L CA 0.483 54.887 54.840 -0.727 0.000 0.882 8 L CB -0.306 41.363 42.059 -0.650 0.000 1.133 8 L HN 1.013 nan 8.230 nan 0.000 0.483 9 G N 2.855 111.461 108.800 -0.324 0.000 2.484 9 G HA2 0.190 4.192 3.960 0.069 0.000 0.235 9 G HA3 0.190 4.192 3.960 0.069 0.000 0.235 9 G C 0.872 175.705 174.900 -0.112 0.000 1.282 9 G CA 0.137 45.159 45.100 -0.130 0.000 0.857 9 G HN 1.010 nan 8.290 nan 0.000 0.571 10 S N 0.587 116.244 115.700 -0.071 0.000 2.507 10 S HA -0.070 4.442 4.470 0.069 0.000 0.235 10 S C 1.334 175.898 174.600 -0.061 0.000 0.988 10 S CA 0.781 58.943 58.200 -0.064 0.000 0.944 10 S CB 0.033 63.199 63.200 -0.057 0.000 0.762 10 S HN 0.565 nan 8.310 nan 0.000 0.526 11 N N 1.002 119.666 118.700 -0.061 0.000 2.184 11 N HA 0.098 4.880 4.740 0.069 0.000 0.206 11 N C -0.710 174.781 175.510 -0.032 0.000 1.151 11 N CA 0.130 53.138 53.050 -0.069 0.000 0.878 11 N CB 0.319 38.745 38.487 -0.101 0.000 1.014 11 N HN 0.337 nan 8.380 nan 0.000 0.512 12 D N 1.347 121.737 120.400 -0.017 0.000 2.619 12 D HA 0.301 4.982 4.640 0.069 0.000 0.224 12 D C 0.815 177.185 176.300 0.117 0.000 1.133 12 D CA 0.303 54.336 54.000 0.054 0.000 1.017 12 D CB -0.432 40.355 40.800 -0.022 0.000 1.077 12 D HN 0.387 nan 8.370 nan 0.000 0.503 13 G N 1.565 110.465 108.800 0.166 0.000 2.782 13 G HA2 -0.305 3.696 3.960 0.069 0.000 0.228 13 G HA3 -0.305 3.696 3.960 0.069 0.000 0.228 13 G C 0.832 175.879 174.900 0.245 0.000 1.372 13 G CA -0.180 45.069 45.100 0.249 0.000 0.862 13 G HN 0.470 nan 8.290 nan 0.000 0.547 14 W N 0.508 121.961 121.300 0.255 0.000 2.421 14 W HA 0.084 4.785 4.660 0.068 0.000 0.270 14 W C 2.642 179.304 176.519 0.238 0.000 1.233 14 W CA 0.969 58.451 57.345 0.229 0.000 1.226 14 W CB -0.117 29.447 29.460 0.174 0.000 1.121 14 W HN 0.883 nan 8.180 nan 0.000 0.579 15 G N 0.029 109.088 108.800 0.432 0.000 2.479 15 G HA2 -0.197 3.804 3.960 0.069 0.000 0.220 15 G HA3 -0.197 3.804 3.960 0.069 0.000 0.220 15 G C 1.502 176.577 174.900 0.291 0.000 1.115 15 G CA 0.927 46.225 45.100 0.330 0.000 0.757 15 G HN 0.294 nan 8.290 nan 0.000 0.560 16 A N -0.898 122.051 122.820 0.214 0.000 2.238 16 A HA 0.365 4.726 4.320 0.069 0.000 0.208 16 A C 0.787 178.459 177.584 0.148 0.000 1.177 16 A CA -0.467 51.639 52.037 0.115 0.000 0.804 16 A CB -0.302 18.715 19.000 0.028 0.000 0.823 16 A HN 0.357 nan 8.150 nan 0.000 0.482 17 Y N 1.500 121.870 120.300 0.117 0.000 2.550 17 Y HA 0.227 4.819 4.550 0.070 0.000 0.343 17 Y C 1.616 177.489 175.900 -0.046 0.000 1.245 17 Y CA 0.593 58.703 58.100 0.017 0.000 1.462 17 Y CB 0.518 38.971 38.460 -0.012 0.000 1.340 17 Y HN 0.739 nan 8.280 nan 0.000 0.604 18 S N 0.903 116.160 115.700 -0.739 0.000 4.150 18 S HA -0.433 4.078 4.470 0.069 0.000 0.541 18 S C 1.243 175.688 174.600 -0.259 0.000 1.860 18 S CA 2.246 60.159 58.200 -0.479 0.000 4.226 18 S CB -2.299 60.717 63.200 -0.307 0.000 0.445 18 S HN 1.328 nan 8.310 nan 0.000 0.470 19 T N 1.002 115.396 114.554 -0.267 0.000 3.118 19 T HA 0.473 4.865 4.350 0.069 0.000 0.260 19 T C 2.235 176.741 174.700 -0.323 0.000 1.139 19 T CA 1.164 63.078 62.100 -0.310 0.000 1.085 19 T CB -1.243 67.413 68.868 -0.353 0.000 0.934 19 T HN 2.428 nan 8.240 nan 0.000 0.518 20 G N 0.784 109.408 108.800 -0.293 0.000 2.697 20 G HA2 -0.153 3.849 3.960 0.069 0.000 0.240 20 G HA3 -0.153 3.849 3.960 0.069 0.000 0.240 20 G C -0.379 174.475 174.900 -0.076 0.000 1.346 20 G CA -0.265 44.782 45.100 -0.089 0.000 0.887 20 G HN 0.633 nan 8.290 nan 0.000 0.569 21 T N 0.454 115.025 114.554 0.029 0.000 2.912 21 T HA 0.578 4.970 4.350 0.069 0.000 0.326 21 T C 1.154 175.901 174.700 0.078 0.000 1.080 21 T CA 0.513 62.671 62.100 0.097 0.000 1.000 21 T CB 1.038 70.017 68.868 0.184 0.000 1.008 21 T HN 1.358 nan 8.240 nan 0.000 0.473 22 T N -0.659 113.934 114.554 0.064 0.000 3.010 22 T HA 0.476 4.867 4.350 0.069 0.000 0.257 22 T C 1.553 176.308 174.700 0.091 0.000 1.020 22 T CA 0.312 62.454 62.100 0.070 0.000 0.938 22 T CB 0.057 68.941 68.868 0.028 0.000 1.049 22 T HN 0.808 nan 8.240 nan 0.000 0.522 23 G N 1.619 110.480 108.800 0.102 0.000 2.652 23 G HA2 -0.182 3.819 3.960 0.069 0.000 0.318 23 G HA3 -0.182 3.819 3.960 0.069 0.000 0.318 23 G C 0.876 175.802 174.900 0.043 0.000 1.295 23 G CA 0.154 45.306 45.100 0.087 0.000 0.999 23 G HN 1.211 nan 8.290 nan 0.000 0.548 24 G N -0.263 108.546 108.800 0.015 0.000 3.523 24 G HA2 0.459 4.460 3.960 0.069 0.000 0.270 24 G HA3 0.459 4.460 3.960 0.069 0.000 0.270 24 G C 1.639 176.512 174.900 -0.044 0.000 1.134 24 G CA 1.310 46.402 45.100 -0.013 0.000 0.825 24 G HN 1.688 nan 8.290 nan 0.000 0.534 25 S N 1.003 116.695 115.700 -0.013 0.000 2.407 25 S HA -0.177 4.335 4.470 0.069 0.000 0.235 25 S C 1.720 176.340 174.600 0.033 0.000 1.036 25 S CA 1.106 59.306 58.200 -0.000 0.000 1.013 25 S CB -0.149 63.095 63.200 0.073 0.000 0.820 25 S HN 0.412 nan 8.310 nan 0.000 0.476 26 K N 1.913 122.332 120.400 0.031 0.000 2.504 26 K HA 0.443 4.805 4.320 0.069 0.000 0.199 26 K C 0.451 177.071 176.600 0.033 0.000 1.028 26 K CA 0.172 56.485 56.287 0.044 0.000 1.164 26 K CB -0.068 32.452 32.500 0.033 0.000 0.877 26 K HN 0.479 nan 8.250 nan 0.000 0.508 27 A N 2.010 124.835 122.820 0.008 0.000 2.567 27 A HA 0.054 4.415 4.320 0.069 0.000 0.240 27 A C 0.684 178.285 177.584 0.028 0.000 1.053 27 A CA -0.056 51.985 52.037 0.006 0.000 0.755 27 A CB 0.047 19.032 19.000 -0.025 0.000 0.978 27 A HN 0.386 nan 8.150 nan 0.000 0.507 28 S N 1.850 117.561 115.700 0.018 0.000 2.624 28 S HA 0.291 4.802 4.470 0.069 0.000 0.263 28 S C 1.425 176.023 174.600 -0.003 0.000 1.287 28 S CA -0.001 58.208 58.200 0.015 0.000 0.990 28 S CB 0.875 64.079 63.200 0.007 0.000 0.950 28 S HN 1.634 nan 8.310 nan 0.000 0.561 29 S N 0.702 116.398 115.700 -0.006 0.000 2.399 29 S HA -0.150 4.361 4.470 0.069 0.000 0.231 29 S C 1.801 176.353 174.600 -0.080 0.000 1.022 29 S CA 1.132 59.319 58.200 -0.022 0.000 0.983 29 S CB -1.323 61.870 63.200 -0.013 0.000 0.803 29 S HN 1.124 nan 8.310 nan 0.000 0.480 30 S N 1.248 116.896 115.700 -0.087 0.000 2.603 30 S HA 0.162 4.674 4.470 0.069 0.000 0.220 30 S C 0.673 175.111 174.600 -0.270 0.000 0.967 30 S CA 0.165 58.281 58.200 -0.140 0.000 0.920 30 S CB -0.696 62.463 63.200 -0.069 0.000 0.773 30 S HN 0.677 nan 8.310 nan 0.000 0.529 31 N N 0.616 119.183 118.700 -0.222 0.000 2.275 31 N HA 0.312 5.093 4.740 0.069 0.000 0.236 31 N C -1.265 174.092 175.510 -0.256 0.000 1.154 31 N CA -0.141 52.776 53.050 -0.222 0.000 0.866 31 N CB 1.353 39.847 38.487 0.012 0.000 1.093 31 N HN 0.154 nan 8.380 nan 0.000 0.515 32 V N 1.370 121.061 119.914 -0.372 0.000 2.398 32 V HA 0.405 4.567 4.120 0.069 0.000 0.286 32 V C -0.838 175.068 176.094 -0.312 0.000 1.026 32 V CA -0.591 61.609 62.300 -0.165 0.000 0.868 32 V CB 0.403 32.241 31.823 0.024 0.000 0.982 32 V HN 0.129 nan 8.190 nan 0.000 0.443 33 Y N 1.356 121.724 120.300 0.114 0.000 2.536 33 Y HA 0.665 5.257 4.550 0.070 0.000 0.347 33 Y C 0.407 176.409 175.900 0.170 0.000 1.000 33 Y CA -0.880 57.281 58.100 0.102 0.000 1.051 33 Y CB 2.442 40.934 38.460 0.054 0.000 1.259 33 Y HN 0.461 nan 8.280 nan 0.000 0.468 34 T N 2.983 117.703 114.554 0.276 0.000 2.824 34 T HA 0.606 4.998 4.350 0.069 0.000 0.282 34 T C -0.993 173.800 174.700 0.156 0.000 0.993 34 T CA -0.736 61.494 62.100 0.216 0.000 0.967 34 T CB 0.935 69.873 68.868 0.117 0.000 0.960 34 T HN 0.564 nan 8.240 nan 0.000 0.441 35 V N 0.693 120.684 119.914 0.127 0.000 2.789 35 V HA 0.913 5.074 4.120 0.069 0.000 0.311 35 V C 0.221 176.347 176.094 0.053 0.000 1.073 35 V CA -0.778 61.569 62.300 0.079 0.000 0.921 35 V CB 2.064 33.919 31.823 0.054 0.000 1.009 35 V HN 0.892 nan 8.190 nan 0.000 0.426 36 S N 1.016 116.738 115.700 0.036 0.000 2.960 36 S HA 0.396 4.908 4.470 0.069 0.000 0.256 36 S C -0.042 174.566 174.600 0.013 0.000 1.017 36 S CA 0.149 58.361 58.200 0.020 0.000 1.144 36 S CB -0.753 62.457 63.200 0.017 0.000 1.109 36 S HN 1.578 nan 8.310 nan 0.000 0.638 37 N N 0.229 118.940 118.700 0.017 0.000 3.116 37 N HA 0.348 5.130 4.740 0.069 0.000 0.244 37 N C 0.035 175.557 175.510 0.020 0.000 1.485 37 N CA -1.078 51.981 53.050 0.016 0.000 0.884 37 N CB 0.670 39.164 38.487 0.013 0.000 1.415 37 N HN -0.091 nan 8.380 nan 0.000 0.524 38 R N -0.241 120.274 120.500 0.024 0.000 2.081 38 R HA -0.037 4.344 4.340 0.069 0.000 0.235 38 R C 0.590 176.900 176.300 0.015 0.000 1.131 38 R CA 1.582 57.699 56.100 0.030 0.000 0.960 38 R CB -0.423 29.900 30.300 0.038 0.000 0.856 38 R HN 0.592 nan 8.270 nan 0.000 0.436 39 N N 0.887 119.595 118.700 0.013 0.000 2.069 39 N HA -0.195 4.586 4.740 0.069 0.000 0.191 39 N C 1.757 177.265 175.510 -0.003 0.000 1.031 39 N CA 1.587 54.641 53.050 0.006 0.000 0.852 39 N CB -0.288 38.205 38.487 0.010 0.000 1.018 39 N HN 0.427 nan 8.380 nan 0.000 0.423 40 Q N -0.082 119.720 119.800 0.003 0.000 2.079 40 Q HA -0.074 4.308 4.340 0.069 0.000 0.200 40 Q C 2.032 178.012 176.000 -0.033 0.000 0.974 40 Q CA 0.666 56.470 55.803 0.002 0.000 0.840 40 Q CB -0.172 28.582 28.738 0.026 0.000 0.898 40 Q HN 0.214 nan 8.270 nan 0.000 0.430 41 L N 0.400 121.608 121.223 -0.025 0.000 1.989 41 L HA -0.166 4.215 4.340 0.069 0.000 0.211 41 L C 2.146 178.955 176.870 -0.102 0.000 1.071 41 L CA 1.583 56.390 54.840 -0.054 0.000 0.749 41 L CB -0.654 41.404 42.059 -0.002 0.000 0.890 41 L HN -0.018 nan 8.230 nan 0.000 0.431 42 V N -0.665 119.209 119.914 -0.066 0.000 2.332 42 V HA -0.285 3.876 4.120 0.069 0.000 0.248 42 V C 2.592 178.627 176.094 -0.098 0.000 1.055 42 V CA 1.879 64.135 62.300 -0.074 0.000 1.038 42 V CB -0.744 31.060 31.823 -0.032 0.000 0.651 42 V HN 0.541 nan 8.190 nan 0.000 0.450 43 S N 0.197 115.844 115.700 -0.089 0.000 2.368 43 S HA -0.174 4.338 4.470 0.069 0.000 0.225 43 S C 2.218 176.694 174.600 -0.206 0.000 1.030 43 S CA 1.447 59.590 58.200 -0.095 0.000 0.999 43 S CB -0.498 62.677 63.200 -0.042 0.000 0.844 43 S HN 0.665 nan 8.310 nan 0.000 0.459 44 A N 1.413 124.024 122.820 -0.350 0.000 1.898 44 A HA 0.025 4.386 4.320 0.069 0.000 0.216 44 A C 2.134 179.369 177.584 -0.581 0.000 1.181 44 A CA 1.085 52.628 52.037 -0.824 0.000 0.620 44 A CB -0.727 17.747 19.000 -0.876 0.000 0.819 44 A HN 0.438 nan 8.150 nan 0.000 0.442 45 L N -1.142 119.879 121.223 -0.336 0.000 2.046 45 L HA 0.032 4.413 4.340 0.069 0.000 0.208 45 L C 1.961 178.733 176.870 -0.163 0.000 1.077 45 L CA 0.768 55.469 54.840 -0.232 0.000 0.747 45 L CB -1.272 40.666 42.059 -0.201 0.000 0.896 45 L HN 0.684 nan 8.230 nan 0.000 0.432 46 G N 0.054 108.771 108.800 -0.139 0.000 2.574 46 G HA2 -0.319 3.682 3.960 0.069 0.000 0.282 46 G HA3 -0.319 3.682 3.960 0.069 0.000 0.282 46 G C -0.109 174.755 174.900 -0.060 0.000 1.257 46 G CA 0.220 45.272 45.100 -0.080 0.000 0.956 46 G HN 0.287 nan 8.290 nan 0.000 0.560 47 K N 0.006 120.384 120.400 -0.037 0.000 2.288 47 K HA 0.462 4.824 4.320 0.069 0.000 0.234 47 K C 1.447 178.034 176.600 -0.021 0.000 1.037 47 K CA -0.041 56.231 56.287 -0.025 0.000 0.914 47 K CB 1.232 33.724 32.500 -0.013 0.000 1.197 47 K HN 0.646 nan 8.250 nan 0.000 0.471 48 E N 0.572 120.763 120.200 -0.014 0.000 2.209 48 E HA -0.199 4.193 4.350 0.069 0.000 0.196 48 E C 1.051 177.649 176.600 -0.003 0.000 0.993 48 E CA 1.866 58.262 56.400 -0.008 0.000 0.819 48 E CB 0.034 29.733 29.700 -0.003 0.000 0.745 48 E HN 0.695 nan 8.360 nan 0.000 0.477 49 T N -1.113 113.440 114.554 -0.001 0.000 3.113 49 T HA -0.092 4.299 4.350 0.069 0.000 0.263 49 T C 1.000 175.704 174.700 0.006 0.000 1.143 49 T CA 0.435 62.538 62.100 0.004 0.000 1.090 49 T CB -0.285 68.586 68.868 0.005 0.000 0.922 49 T HN -0.045 nan 8.240 nan 0.000 0.521 50 N N 2.833 121.534 118.700 0.001 0.000 3.124 50 N HA 0.096 4.878 4.740 0.069 0.000 0.284 50 N C 0.962 176.478 175.510 0.010 0.000 1.209 50 N CA 0.081 53.135 53.050 0.007 0.000 1.149 50 N CB 0.133 38.616 38.487 -0.007 0.000 1.434 50 N HN 0.507 nan 8.380 nan 0.000 0.529 51 T N -2.430 112.133 114.554 0.015 0.000 3.069 51 T HA 0.070 4.462 4.350 0.069 0.000 0.252 51 T C 0.929 175.642 174.700 0.022 0.000 1.053 51 T CA -0.325 61.785 62.100 0.017 0.000 0.964 51 T CB -0.212 68.665 68.868 0.016 0.000 1.005 51 T HN 0.212 nan 8.240 nan 0.000 0.532 52 T N 3.873 118.443 114.554 0.028 0.000 2.940 52 T HA 0.238 4.630 4.350 0.069 0.000 0.309 52 T C -2.624 172.097 174.700 0.035 0.000 1.056 52 T CA -1.282 60.837 62.100 0.031 0.000 1.137 52 T CB 0.151 69.041 68.868 0.037 0.000 0.976 52 T HN 0.085 nan 8.240 nan 0.000 0.547 53 P HA 0.138 nan 4.420 nan 0.000 0.262 53 P C -0.946 176.374 177.300 0.034 0.000 1.182 53 P CA 0.282 63.396 63.100 0.024 0.000 0.761 53 P CB 0.148 31.858 31.700 0.017 0.000 0.795 54 K N 2.756 123.177 120.400 0.034 0.000 2.508 54 K HA 0.666 5.027 4.320 0.069 0.000 0.260 54 K C -1.456 175.156 176.600 0.020 0.000 0.949 54 K CA -0.898 55.435 56.287 0.076 0.000 0.834 54 K CB 1.749 34.348 32.500 0.164 0.000 1.365 54 K HN 0.200 nan 8.250 nan 0.000 0.437 55 I N 2.871 123.456 120.570 0.024 0.000 2.466 55 I HA 0.416 4.628 4.170 0.069 0.000 0.289 55 I C -0.811 175.296 176.117 -0.017 0.000 1.026 55 I CA -1.040 60.191 61.300 -0.114 0.000 1.078 55 I CB 1.866 39.702 38.000 -0.273 0.000 1.249 55 I HN 0.512 nan 8.210 nan 0.000 0.429 56 I N 6.168 126.664 120.570 -0.123 0.000 2.418 56 I HA 0.319 4.530 4.170 0.069 0.000 0.287 56 I C -1.191 174.840 176.117 -0.143 0.000 1.008 56 I CA -0.589 60.702 61.300 -0.014 0.000 1.104 56 I CB 1.450 39.436 38.000 -0.023 0.000 1.264 56 I HN 0.380 nan 8.210 nan 0.000 0.438 57 Y N 6.357 126.701 120.300 0.072 0.000 2.328 57 Y HA 0.483 5.075 4.550 0.069 0.000 0.337 57 Y C 0.264 176.183 175.900 0.031 0.000 1.008 57 Y CA -0.463 57.662 58.100 0.043 0.000 1.129 57 Y CB 1.220 39.705 38.460 0.042 0.000 1.185 57 Y HN 0.351 nan 8.280 nan 0.000 0.476 58 I N 4.450 125.101 120.570 0.134 0.000 2.325 58 I HA 0.238 4.450 4.170 0.069 0.000 0.291 58 I C -0.224 175.927 176.117 0.056 0.000 1.019 58 I CA -0.623 60.719 61.300 0.070 0.000 1.302 58 I CB 1.133 39.138 38.000 0.008 0.000 1.401 58 I HN 0.455 nan 8.210 nan 0.000 0.485 59 K N 5.710 126.136 120.400 0.043 0.000 2.339 59 K HA 0.590 4.952 4.320 0.069 0.000 0.264 59 K C 0.306 176.903 176.600 -0.005 0.000 0.986 59 K CA 0.024 56.323 56.287 0.021 0.000 0.866 59 K CB 1.172 33.688 32.500 0.026 0.000 1.103 59 K HN 0.830 nan 8.250 nan 0.000 0.441 60 G N 2.078 110.864 108.800 -0.023 0.000 2.562 60 G HA2 -0.257 3.745 3.960 0.069 0.000 0.250 60 G HA3 -0.257 3.745 3.960 0.069 0.000 0.250 60 G C -0.680 174.188 174.900 -0.053 0.000 1.269 60 G CA -0.307 44.772 45.100 -0.035 0.000 0.919 60 G HN 0.560 nan 8.290 nan 0.000 0.574 61 T N 1.109 115.634 114.554 -0.049 0.000 2.744 61 T HA 0.586 4.978 4.350 0.069 0.000 0.291 61 T C 0.426 175.099 174.700 -0.045 0.000 0.957 61 T CA -0.046 62.017 62.100 -0.062 0.000 1.002 61 T CB 0.727 69.564 68.868 -0.053 0.000 0.919 61 T HN 0.541 nan 8.240 nan 0.000 0.468 62 I N 3.411 123.949 120.570 -0.054 0.000 2.330 62 I HA 0.216 4.428 4.170 0.069 0.000 0.286 62 I C 0.019 176.126 176.117 -0.017 0.000 1.025 62 I CA -0.794 60.492 61.300 -0.022 0.000 1.197 62 I CB 1.074 39.072 38.000 -0.003 0.000 1.358 62 I HN 0.476 nan 8.210 nan 0.000 0.467 63 D N 7.002 127.400 120.400 -0.004 0.000 2.317 63 D HA 0.149 4.831 4.640 0.069 0.000 0.252 63 D C 0.753 177.074 176.300 0.035 0.000 1.174 63 D CA -0.154 53.852 54.000 0.010 0.000 0.866 63 D CB 1.190 41.994 40.800 0.008 0.000 1.127 63 D HN 0.346 nan 8.370 nan 0.000 0.467 64 M N 2.224 121.855 119.600 0.052 0.000 2.514 64 M HA 0.014 4.536 4.480 0.069 0.000 0.258 64 M C 0.387 176.744 176.300 0.094 0.000 1.119 64 M CA 0.305 55.648 55.300 0.071 0.000 1.111 64 M CB -0.363 32.284 32.600 0.079 0.000 1.390 64 M HN 0.283 nan 8.290 nan 0.000 0.475 65 N N 2.392 121.160 118.700 0.114 0.000 3.245 65 N HA 0.219 5.001 4.740 0.069 0.000 0.296 65 N C -0.588 174.989 175.510 0.112 0.000 1.254 65 N CA 0.115 53.281 53.050 0.193 0.000 1.190 65 N CB 0.492 39.136 38.487 0.263 0.000 1.460 65 N HN 0.117 nan 8.380 nan 0.000 0.538 66 V N -1.908 118.060 119.914 0.090 0.000 3.049 66 V HA 0.516 4.678 4.120 0.069 0.000 0.309 66 V C -0.261 175.857 176.094 0.039 0.000 1.148 66 V CA -1.235 61.087 62.300 0.037 0.000 0.990 66 V CB 2.152 33.990 31.823 0.025 0.000 1.039 66 V HN 0.133 nan 8.190 nan 0.000 0.430 67 D N 0.548 120.954 120.400 0.010 0.000 2.478 67 D HA 0.243 4.925 4.640 0.069 0.000 0.274 67 D C 0.478 176.789 176.300 0.018 0.000 1.234 67 D CA -0.204 53.804 54.000 0.015 0.000 1.069 67 D CB 0.295 41.091 40.800 -0.007 0.000 1.113 67 D HN 0.492 nan 8.370 nan 0.000 0.571 68 D N -1.439 118.971 120.400 0.017 0.000 2.350 68 D HA -0.056 4.625 4.640 0.069 0.000 0.216 68 D C 0.337 176.643 176.300 0.010 0.000 0.968 68 D CA 0.554 54.563 54.000 0.015 0.000 0.894 68 D CB -0.157 40.652 40.800 0.015 0.000 0.909 68 D HN 0.318 nan 8.370 nan 0.000 0.520 69 N N 0.101 118.804 118.700 0.005 0.000 2.214 69 N HA 0.131 4.912 4.740 0.069 0.000 0.214 69 N C 0.602 176.113 175.510 0.001 0.000 1.132 69 N CA -0.042 53.010 53.050 0.002 0.000 0.856 69 N CB 1.317 39.804 38.487 -0.001 0.000 1.020 69 N HN 0.119 nan 8.380 nan 0.000 0.509 70 L N -0.643 120.582 121.223 0.003 0.000 4.560 70 L HA -0.247 4.134 4.340 0.069 0.000 0.415 70 L C 0.368 177.235 176.870 -0.004 0.000 1.123 70 L CA 0.596 55.438 54.840 0.003 0.000 0.991 70 L CB -1.575 40.486 42.059 0.004 0.000 2.127 70 L HN 0.162 nan 8.230 nan 0.000 0.765 71 K N 2.263 122.657 120.400 -0.011 0.000 2.339 71 K HA 0.335 4.696 4.320 0.069 0.000 0.286 71 K C -2.093 174.488 176.600 -0.032 0.000 1.050 71 K CA -1.462 54.812 56.287 -0.023 0.000 0.956 71 K CB 0.878 33.360 32.500 -0.029 0.000 0.990 71 K HN -0.210 nan 8.250 nan 0.000 0.475 72 P HA -0.044 nan 4.420 nan 0.000 0.265 72 P C -1.076 176.169 177.300 -0.092 0.000 1.193 72 P CA 0.333 63.407 63.100 -0.042 0.000 0.765 72 P CB 0.453 32.131 31.700 -0.036 0.000 0.823 73 L N 2.481 123.630 121.223 -0.122 0.000 2.346 73 L HA 0.760 5.141 4.340 0.069 0.000 0.276 73 L C 0.924 177.580 176.870 -0.357 0.000 1.006 73 L CA -0.269 54.383 54.840 -0.313 0.000 0.817 73 L CB 2.158 43.930 42.059 -0.478 0.000 1.272 73 L HN 0.480 nan 8.230 nan 0.000 0.421 74 G N 0.842 109.350 108.800 -0.486 0.000 3.251 74 G HA2 0.358 4.359 3.960 0.069 0.000 0.248 74 G HA3 0.358 4.359 3.960 0.069 0.000 0.248 74 G C 0.386 174.796 174.900 -0.816 0.000 1.320 74 G CA -0.648 44.090 45.100 -0.603 0.000 0.982 74 G HN 0.565 nan 8.290 nan 0.000 0.575 75 L N -0.091 120.586 121.223 -0.910 0.000 1.990 75 L HA -0.135 4.246 4.340 0.069 0.000 0.213 75 L C 2.290 179.124 176.870 -0.060 0.000 1.072 75 L CA 1.667 56.207 54.840 -0.499 0.000 0.755 75 L CB -0.178 41.766 42.059 -0.192 0.000 0.889 75 L HN 0.411 nan 8.230 nan 0.000 0.432 76 N N 0.114 118.764 118.700 -0.082 0.000 2.381 76 N HA -0.159 4.623 4.740 0.069 0.000 0.182 76 N C 1.254 176.747 175.510 -0.028 0.000 1.025 76 N CA 1.287 54.340 53.050 0.006 0.000 0.888 76 N CB -0.327 38.152 38.487 -0.012 0.000 0.965 76 N HN 0.519 nan 8.380 nan 0.000 0.438 77 D N -0.389 119.914 120.400 -0.162 0.000 2.194 77 D HA -0.071 4.611 4.640 0.069 0.000 0.204 77 D C 1.177 177.407 176.300 -0.117 0.000 0.964 77 D CA 0.773 54.649 54.000 -0.208 0.000 0.846 77 D CB -0.047 40.511 40.800 -0.403 0.000 0.962 77 D HN 0.320 nan 8.370 nan 0.000 0.490 78 Y N 1.033 121.377 120.300 0.073 0.000 2.490 78 Y HA 0.124 4.716 4.550 0.070 0.000 0.285 78 Y C 1.160 177.114 175.900 0.090 0.000 1.117 78 Y CA -0.183 58.000 58.100 0.137 0.000 1.262 78 Y CB -0.124 38.537 38.460 0.334 0.000 1.043 78 Y HN -0.258 nan 8.280 nan 0.000 0.553 79 K N 2.251 122.844 120.400 0.321 0.000 2.484 79 K HA -0.072 4.289 4.320 0.069 0.000 0.280 79 K C -0.449 176.191 176.600 0.067 0.000 1.013 79 K CA 0.082 56.482 56.287 0.189 0.000 1.029 79 K CB 0.170 32.879 32.500 0.349 0.000 0.902 79 K HN 0.123 nan 8.250 nan 0.000 0.481 80 D N 4.672 125.049 120.400 -0.037 0.000 2.414 80 D HA 0.016 4.697 4.640 0.069 0.000 0.242 80 D C -1.576 174.782 176.300 0.098 0.000 1.129 80 D CA -1.455 52.556 54.000 0.019 0.000 0.885 80 D CB 1.039 41.831 40.800 -0.014 0.000 1.198 80 D HN 0.271 nan 8.370 nan 0.000 0.437 81 P HA -0.158 nan 4.420 nan 0.000 0.218 81 P C 0.230 177.582 177.300 0.086 0.000 1.146 81 P CA 1.282 64.428 63.100 0.076 0.000 0.813 81 P CB 0.120 31.851 31.700 0.052 0.000 0.778 82 E N -2.799 117.460 120.200 0.099 0.000 2.474 82 E HA -0.037 4.355 4.350 0.069 0.000 0.194 82 E C 0.212 176.899 176.600 0.145 0.000 1.041 82 E CA -0.265 56.194 56.400 0.099 0.000 0.874 82 E CB -0.121 29.633 29.700 0.089 0.000 0.914 82 E HN 0.290 nan 8.360 nan 0.000 0.498 83 Y N 1.819 122.152 120.300 0.055 0.000 2.304 83 Y HA 0.223 4.814 4.550 0.068 0.000 0.328 83 Y C -0.780 175.185 175.900 0.109 0.000 1.123 83 Y CA -0.484 57.671 58.100 0.092 0.000 1.218 83 Y CB 0.934 39.426 38.460 0.054 0.000 1.207 83 Y HN -0.210 nan 8.280 nan 0.000 0.495 84 D N 4.864 124.862 120.400 -0.671 0.000 2.890 84 D HA 0.126 4.807 4.640 0.069 0.000 0.233 84 D C 0.006 175.893 176.300 -0.687 0.000 1.306 84 D CA -0.575 53.118 54.000 -0.512 0.000 0.929 84 D CB 1.262 41.940 40.800 -0.204 0.000 1.512 84 D HN 0.545 nan 8.370 nan 0.000 0.568 85 L N 3.553 124.469 121.223 -0.512 0.000 2.013 85 L HA -0.086 4.296 4.340 0.069 0.000 0.212 85 L C 1.226 177.963 176.870 -0.222 0.000 1.073 85 L CA 2.096 56.757 54.840 -0.299 0.000 0.753 85 L CB -0.377 41.613 42.059 -0.116 0.000 0.890 85 L HN 0.564 nan 8.230 nan 0.000 0.432 86 D N -0.533 119.749 120.400 -0.196 0.000 2.144 86 D HA -0.165 4.517 4.640 0.069 0.000 0.200 86 D C 2.151 178.361 176.300 -0.149 0.000 0.978 86 D CA 1.205 55.101 54.000 -0.173 0.000 0.833 86 D CB -0.013 40.709 40.800 -0.130 0.000 0.961 86 D HN 0.454 nan 8.370 nan 0.000 0.470 87 K N -0.372 119.937 120.400 -0.152 0.000 2.167 87 K HA -0.114 4.248 4.320 0.069 0.000 0.203 87 K C 2.088 178.578 176.600 -0.185 0.000 1.052 87 K CA 0.302 56.496 56.287 -0.155 0.000 0.956 87 K CB -0.124 32.293 32.500 -0.139 0.000 0.735 87 K HN 0.126 nan 8.250 nan 0.000 0.451 88 Y N 1.945 122.096 120.300 -0.249 0.000 2.097 88 Y HA -0.237 4.354 4.550 0.069 0.000 0.282 88 Y C 1.814 177.646 175.900 -0.113 0.000 1.152 88 Y CA 1.483 59.506 58.100 -0.128 0.000 1.136 88 Y CB -0.236 38.275 38.460 0.084 0.000 0.975 88 Y HN -0.076 nan 8.280 nan 0.000 0.498 89 L N 0.130 121.418 121.223 0.109 0.000 2.083 89 L HA -0.239 4.143 4.340 0.069 0.000 0.209 89 L C 2.592 179.452 176.870 -0.017 0.000 1.083 89 L CA 1.861 56.735 54.840 0.056 0.000 0.752 89 L CB -0.505 41.416 42.059 -0.231 0.000 0.899 89 L HN 0.172 nan 8.230 nan 0.000 0.433 90 K N 0.091 120.410 120.400 -0.134 0.000 2.062 90 K HA -0.129 4.233 4.320 0.069 0.000 0.205 90 K C 2.169 178.615 176.600 -0.258 0.000 1.051 90 K CA 1.086 57.288 56.287 -0.142 0.000 0.941 90 K CB -0.040 32.381 32.500 -0.132 0.000 0.719 90 K HN 0.249 nan 8.250 nan 0.000 0.440 91 A N 0.211 122.718 122.820 -0.521 0.000 1.902 91 A HA -0.151 4.210 4.320 0.069 0.000 0.217 91 A C 1.189 178.199 177.584 -0.957 0.000 1.181 91 A CA 1.321 52.838 52.037 -0.867 0.000 0.623 91 A CB -0.515 17.594 19.000 -1.485 0.000 0.818 91 A HN 0.440 nan 8.150 nan 0.000 0.443 92 Y N -0.112 119.909 120.300 -0.464 0.000 2.507 92 Y HA 0.224 4.815 4.550 0.069 0.000 0.254 92 Y C 0.367 176.013 175.900 -0.423 0.000 1.171 92 Y CA -1.554 56.181 58.100 -0.608 0.000 1.238 92 Y CB -0.316 37.728 38.460 -0.694 0.000 1.148 92 Y HN 0.190 nan 8.280 nan 0.000 0.525 93 D N 2.642 122.888 120.400 -0.256 0.000 2.581 93 D HA -0.058 4.624 4.640 0.069 0.000 0.238 93 D C -1.700 174.434 176.300 -0.278 0.000 1.145 93 D CA -0.917 52.796 54.000 -0.478 0.000 0.866 93 D CB 1.402 42.140 40.800 -0.102 0.000 1.151 93 D HN 0.098 nan 8.370 nan 0.000 0.500 94 P HA -0.160 nan 4.420 nan 0.000 0.218 94 P C 1.404 178.703 177.300 -0.003 0.000 1.146 94 P CA 0.907 63.978 63.100 -0.048 0.000 0.813 94 P CB 0.172 31.854 31.700 -0.030 0.000 0.778 95 S N -1.203 114.473 115.700 -0.040 0.000 2.399 95 S HA -0.137 4.374 4.470 0.069 0.000 0.231 95 S C 1.724 176.335 174.600 0.018 0.000 1.022 95 S CA 2.181 60.380 58.200 -0.002 0.000 0.983 95 S CB -0.897 62.302 63.200 -0.002 0.000 0.803 95 S HN 0.347 nan 8.310 nan 0.000 0.480 96 T N -4.163 110.417 114.554 0.043 0.000 2.964 96 T HA 0.149 4.541 4.350 0.069 0.000 0.250 96 T C 1.476 176.252 174.700 0.127 0.000 0.982 96 T CA -0.114 62.025 62.100 0.064 0.000 0.959 96 T CB -0.545 68.358 68.868 0.059 0.000 1.141 96 T HN 0.590 nan 8.240 nan 0.000 0.494 97 W N 2.830 124.106 121.300 -0.040 0.000 2.812 97 W HA 0.350 5.051 4.660 0.069 0.000 0.263 97 W C 1.042 177.566 176.519 0.008 0.000 1.284 97 W CA 0.781 58.128 57.345 0.002 0.000 1.430 97 W CB -0.039 29.453 29.460 0.053 0.000 1.088 97 W HN 0.567 nan 8.180 nan 0.000 0.623 98 G N 1.996 110.843 108.800 0.077 0.000 2.562 98 G HA2 -0.357 3.644 3.960 0.069 0.000 0.250 98 G HA3 -0.357 3.644 3.960 0.069 0.000 0.250 98 G C 0.409 175.355 174.900 0.075 0.000 1.269 98 G CA 0.426 45.525 45.100 -0.003 0.000 0.919 98 G HN 0.225 nan 8.290 nan 0.000 0.574 99 K N 0.814 121.213 120.400 -0.001 0.000 2.399 99 K HA 0.106 4.468 4.320 0.069 0.000 0.204 99 K C 1.122 177.720 176.600 -0.003 0.000 1.023 99 K CA 0.358 56.664 56.287 0.032 0.000 1.127 99 K CB 0.215 32.711 32.500 -0.006 0.000 0.856 99 K HN 0.661 nan 8.250 nan 0.000 0.514 100 K N 1.665 122.016 120.400 -0.081 0.000 2.219 100 K HA 0.061 4.422 4.320 0.069 0.000 0.258 100 K C -0.077 176.644 176.600 0.202 0.000 1.008 100 K CA -0.505 55.744 56.287 -0.063 0.000 0.928 100 K CB 0.753 33.099 32.500 -0.257 0.000 0.983 100 K HN -0.020 nan 8.250 nan 0.000 0.484 101 E N 2.111 122.390 120.200 0.131 0.000 2.414 101 E HA 0.078 4.470 4.350 0.069 0.000 0.263 101 E C -2.085 174.674 176.600 0.264 0.000 1.000 101 E CA -1.700 54.763 56.400 0.105 0.000 0.914 101 E CB 0.268 29.972 29.700 0.006 0.000 0.948 101 E HN 0.327 nan 8.360 nan 0.000 0.444 102 P HA -0.016 nan 4.420 nan 0.000 0.266 102 P C -1.194 175.935 177.300 -0.285 0.000 1.195 102 P CA 0.362 63.056 63.100 -0.677 0.000 0.768 102 P CB 0.902 31.811 31.700 -1.318 0.000 0.838 103 S N 1.034 116.676 115.700 -0.095 0.000 2.615 103 S HA 0.840 5.351 4.470 0.069 0.000 0.269 103 S C -0.193 174.533 174.600 0.209 0.000 1.161 103 S CA -0.105 58.161 58.200 0.111 0.000 0.817 103 S CB 1.380 64.715 63.200 0.225 0.000 1.131 103 S HN 0.873 nan 8.310 nan 0.000 0.467 104 G N 0.688 109.596 108.800 0.181 0.000 2.582 104 G HA2 -0.057 3.945 3.960 0.069 0.000 0.222 104 G HA3 -0.057 3.945 3.960 0.069 0.000 0.222 104 G C 0.502 175.499 174.900 0.162 0.000 1.311 104 G CA 0.247 45.457 45.100 0.183 0.000 0.915 104 G HN 1.417 nan 8.290 nan 0.000 0.528 105 T N 0.622 115.254 114.554 0.131 0.000 2.652 105 T HA -0.141 4.251 4.350 0.069 0.000 0.267 105 T C 2.412 177.209 174.700 0.162 0.000 1.039 105 T CA 2.230 64.398 62.100 0.114 0.000 1.153 105 T CB -0.291 68.621 68.868 0.072 0.000 0.863 105 T HN 0.506 nan 8.240 nan 0.000 0.428 106 Q N 0.486 120.390 119.800 0.174 0.000 2.046 106 Q HA -0.077 4.304 4.340 0.069 0.000 0.200 106 Q C 2.444 178.757 176.000 0.522 0.000 0.975 106 Q CA 1.368 57.353 55.803 0.304 0.000 0.836 106 Q CB -0.472 28.371 28.738 0.176 0.000 0.896 106 Q HN 0.527 nan 8.270 nan 0.000 0.428 107 E N 1.437 121.913 120.200 0.459 0.000 2.085 107 E HA -0.191 4.201 4.350 0.069 0.000 0.194 107 E C 1.599 178.341 176.600 0.236 0.000 0.994 107 E CA 1.604 58.213 56.400 0.348 0.000 0.801 107 E CB 0.004 29.684 29.700 -0.033 0.000 0.743 107 E HN 0.406 nan 8.360 nan 0.000 0.453 108 E N -0.166 120.141 120.200 0.178 0.000 2.077 108 E HA -0.155 4.237 4.350 0.069 0.000 0.193 108 E C 2.049 178.716 176.600 0.111 0.000 0.989 108 E CA 1.059 57.530 56.400 0.119 0.000 0.800 108 E CB -0.238 29.519 29.700 0.095 0.000 0.746 108 E HN 0.406 nan 8.360 nan 0.000 0.452 109 A N 1.518 124.439 122.820 0.168 0.000 1.930 109 A HA -0.174 4.188 4.320 0.069 0.000 0.217 109 A C 2.107 179.725 177.584 0.056 0.000 1.175 109 A CA 1.206 53.332 52.037 0.149 0.000 0.627 109 A CB -0.380 18.768 19.000 0.246 0.000 0.815 109 A HN 0.058 nan 8.150 nan 0.000 0.443 110 R N -0.256 120.339 120.500 0.159 0.000 2.081 110 R HA -0.108 4.274 4.340 0.069 0.000 0.235 110 R C 2.300 178.461 176.300 -0.232 0.000 1.131 110 R CA 1.435 57.425 56.100 -0.185 0.000 0.960 110 R CB -0.411 29.976 30.300 0.144 0.000 0.856 110 R HN 0.433 nan 8.270 nan 0.000 0.436 111 A N 1.206 123.999 122.820 -0.045 0.000 1.902 111 A HA -0.157 4.204 4.320 0.069 0.000 0.217 111 A C 2.209 179.735 177.584 -0.096 0.000 1.181 111 A CA 1.328 53.337 52.037 -0.047 0.000 0.623 111 A CB -0.440 18.565 19.000 0.008 0.000 0.818 111 A HN 0.343 nan 8.150 nan 0.000 0.443 112 R N -0.412 120.031 120.500 -0.096 0.000 2.092 112 R HA -0.062 4.319 4.340 0.069 0.000 0.231 112 R C 2.529 178.715 176.300 -0.190 0.000 1.119 112 R CA 1.425 57.468 56.100 -0.096 0.000 0.970 112 R CB -0.356 29.912 30.300 -0.053 0.000 0.864 112 R HN 0.516 nan 8.270 nan 0.000 0.440 113 S N 0.905 116.368 115.700 -0.395 0.000 2.370 113 S HA -0.212 4.299 4.470 0.069 0.000 0.226 113 S C 1.888 176.130 174.600 -0.597 0.000 1.033 113 S CA 1.188 58.939 58.200 -0.748 0.000 1.011 113 S CB -0.184 61.956 63.200 -1.766 0.000 0.852 113 S HN 0.384 nan 8.310 nan 0.000 0.457 114 Q N 1.074 120.623 119.800 -0.419 0.000 2.170 114 Q HA -0.115 4.267 4.340 0.069 0.000 0.203 114 Q C 1.655 177.669 176.000 0.024 0.000 0.976 114 Q CA 1.235 57.026 55.803 -0.020 0.000 0.858 114 Q CB -0.085 28.658 28.738 0.009 0.000 0.907 114 Q HN 0.464 nan 8.270 nan 0.000 0.433 115 K N 0.057 120.438 120.400 -0.033 0.000 2.217 115 K HA -0.056 4.305 4.320 0.069 0.000 0.202 115 K C 1.778 178.381 176.600 0.006 0.000 1.051 115 K CA 0.958 57.250 56.287 0.009 0.000 0.952 115 K CB 0.068 32.568 32.500 -0.000 0.000 0.736 115 K HN 0.225 nan 8.250 nan 0.000 0.453 116 N N 1.266 119.954 118.700 -0.021 0.000 2.142 116 N HA -0.198 4.583 4.740 0.069 0.000 0.186 116 N C 1.779 177.263 175.510 -0.043 0.000 1.023 116 N CA 1.154 54.225 53.050 0.035 0.000 0.852 116 N CB -0.121 38.430 38.487 0.108 0.000 0.998 116 N HN 0.316 nan 8.380 nan 0.000 0.424 117 Q N 1.124 120.740 119.800 -0.307 0.000 2.123 117 Q HA -0.077 4.304 4.340 0.069 0.000 0.199 117 Q C 1.977 177.812 176.000 -0.275 0.000 0.966 117 Q CA 1.207 56.566 55.803 -0.740 0.000 0.845 117 Q CB 0.070 28.348 28.738 -0.767 0.000 0.907 117 Q HN 0.228 nan 8.270 nan 0.000 0.439 118 K N -0.082 120.297 120.400 -0.035 0.000 2.103 118 K HA -0.170 4.191 4.320 0.069 0.000 0.207 118 K C 1.864 178.459 176.600 -0.008 0.000 1.048 118 K CA 1.272 57.584 56.287 0.041 0.000 0.930 118 K CB -0.263 32.359 32.500 0.202 0.000 0.716 118 K HN 0.283 nan 8.250 nan 0.000 0.444 119 A N 1.217 124.044 122.820 0.011 0.000 2.019 119 A HA -0.128 4.234 4.320 0.069 0.000 0.219 119 A C 1.901 179.506 177.584 0.034 0.000 1.164 119 A CA 1.144 53.200 52.037 0.032 0.000 0.644 119 A CB -0.269 18.760 19.000 0.048 0.000 0.805 119 A HN 0.236 nan 8.150 nan 0.000 0.449 120 R N -0.702 119.816 120.500 0.031 0.000 2.105 120 R HA 0.017 4.398 4.340 0.069 0.000 0.214 120 R C 2.096 178.406 176.300 0.018 0.000 1.091 120 R CA 1.580 57.718 56.100 0.063 0.000 1.007 120 R CB -1.365 29.038 30.300 0.173 0.000 0.912 120 R HN 0.639 nan 8.270 nan 0.000 0.450 121 V N -2.055 117.813 119.914 -0.078 0.000 3.174 121 V HA 0.272 4.434 4.120 0.069 0.000 0.254 121 V C 1.185 177.250 176.094 -0.048 0.000 1.120 121 V CA 0.267 62.500 62.300 -0.110 0.000 1.114 121 V CB -0.171 31.465 31.823 -0.313 0.000 0.756 121 V HN 0.029 nan 8.190 nan 0.000 0.467 122 M N 2.823 122.400 119.600 -0.037 0.000 2.157 122 M HA 0.619 5.140 4.480 0.069 0.000 0.354 122 M C -0.954 175.387 176.300 0.068 0.000 1.170 122 M CA -0.530 54.805 55.300 0.058 0.000 1.060 122 M CB 1.455 34.113 32.600 0.098 0.000 1.615 122 M HN 0.316 nan 8.290 nan 0.000 0.460 123 V N 1.383 121.352 119.914 0.092 0.000 2.789 123 V HA 0.632 4.794 4.120 0.069 0.000 0.311 123 V C -1.183 174.902 176.094 -0.015 0.000 1.073 123 V CA -0.990 61.321 62.300 0.018 0.000 0.921 123 V CB 1.950 33.753 31.823 -0.032 0.000 1.009 123 V HN 0.677 nan 8.190 nan 0.000 0.426 124 D N 4.077 124.454 120.400 -0.038 0.000 2.210 124 D HA 0.540 5.221 4.640 0.069 0.000 0.249 124 D C -0.235 176.005 176.300 -0.100 0.000 1.078 124 D CA -0.158 53.818 54.000 -0.041 0.000 0.875 124 D CB 1.787 42.576 40.800 -0.018 0.000 1.175 124 D HN 0.478 nan 8.370 nan 0.000 0.440 125 I N 4.144 124.655 120.570 -0.097 0.000 2.321 125 I HA 0.236 4.447 4.170 0.069 0.000 0.291 125 I C -2.030 174.054 176.117 -0.055 0.000 0.998 125 I CA -2.409 58.817 61.300 -0.122 0.000 1.227 125 I CB 0.803 38.730 38.000 -0.122 0.000 1.368 125 I HN 0.027 nan 8.210 nan 0.000 0.466 126 P HA 0.223 nan 4.420 nan 0.000 0.276 126 P C -0.386 176.912 177.300 -0.004 0.000 1.252 126 P CA -0.425 62.660 63.100 -0.025 0.000 0.802 126 P CB 1.034 32.714 31.700 -0.033 0.000 1.035 127 A N 1.751 124.578 122.820 0.012 0.000 2.507 127 A HA 0.064 4.425 4.320 0.069 0.000 0.235 127 A C 0.701 178.301 177.584 0.027 0.000 1.070 127 A CA 0.128 52.182 52.037 0.029 0.000 0.768 127 A CB -1.042 17.977 19.000 0.032 0.000 1.011 127 A HN 0.756 nan 8.150 nan 0.000 0.502 128 N N -0.114 118.609 118.700 0.038 0.000 2.746 128 N HA -0.123 4.658 4.740 0.069 0.000 0.250 128 N C -0.633 174.893 175.510 0.027 0.000 1.055 128 N CA 1.489 54.560 53.050 0.034 0.000 0.699 128 N CB -1.616 36.886 38.487 0.025 0.000 0.919 128 N HN 0.725 nan 8.380 nan 0.000 0.548 129 T N 0.496 115.068 114.554 0.030 0.000 2.848 129 T HA 0.474 4.865 4.350 0.069 0.000 0.285 129 T C 0.097 174.808 174.700 0.017 0.000 0.995 129 T CA -0.289 61.817 62.100 0.011 0.000 0.970 129 T CB 2.277 71.139 68.868 -0.011 0.000 0.976 129 T HN 0.019 nan 8.240 nan 0.000 0.441 130 T N 3.677 118.221 114.554 -0.018 0.000 2.792 130 T HA 0.601 4.993 4.350 0.069 0.000 0.280 130 T C -0.243 174.409 174.700 -0.079 0.000 0.990 130 T CA -0.497 61.585 62.100 -0.030 0.000 0.960 130 T CB 0.378 69.206 68.868 -0.066 0.000 0.939 130 T HN 0.425 nan 8.240 nan 0.000 0.439 131 I N 4.164 124.715 120.570 -0.031 0.000 2.389 131 I HA 0.628 4.840 4.170 0.069 0.000 0.288 131 I C -0.236 175.862 176.117 -0.031 0.000 0.999 131 I CA -1.175 60.109 61.300 -0.025 0.000 1.129 131 I CB 1.571 39.624 38.000 0.088 0.000 1.288 131 I HN 0.362 nan 8.210 nan 0.000 0.444 132 V N 2.031 121.879 119.914 -0.109 0.000 3.007 132 V HA 0.859 5.021 4.120 0.069 0.000 0.311 132 V C 0.105 176.182 176.094 -0.028 0.000 1.120 132 V CA -0.690 61.562 62.300 -0.081 0.000 0.980 132 V CB 1.524 33.275 31.823 -0.122 0.000 1.033 132 V HN 0.760 nan 8.190 nan 0.000 0.429 133 G N 1.542 110.325 108.800 -0.028 0.000 2.403 133 G HA2 0.479 4.481 3.960 0.069 0.000 0.259 133 G HA3 0.479 4.481 3.960 0.069 0.000 0.259 133 G C -0.019 174.917 174.900 0.059 0.000 1.244 133 G CA -0.256 44.836 45.100 -0.013 0.000 0.849 133 G HN 0.950 nan 8.290 nan 0.000 0.532 134 S N 0.654 116.410 115.700 0.093 0.000 2.545 134 S HA 0.618 5.129 4.470 0.069 0.000 0.275 134 S C 1.091 175.700 174.600 0.015 0.000 1.299 134 S CA 0.576 58.825 58.200 0.082 0.000 1.048 134 S CB 0.902 64.141 63.200 0.064 0.000 0.938 134 S HN 1.755 nan 8.310 nan 0.000 0.496 135 G N 2.680 111.481 108.800 0.002 0.000 2.569 135 G HA2 -0.291 3.710 3.960 0.069 0.000 0.259 135 G HA3 -0.291 3.710 3.960 0.069 0.000 0.259 135 G C 0.648 175.532 174.900 -0.027 0.000 1.263 135 G CA 0.351 45.441 45.100 -0.018 0.000 0.928 135 G HN 1.179 nan 8.290 nan 0.000 0.572 136 T N -2.351 112.185 114.554 -0.031 0.000 3.054 136 T HA 0.290 4.681 4.350 0.069 0.000 0.255 136 T C 0.994 175.669 174.700 -0.042 0.000 1.035 136 T CA 1.026 63.106 62.100 -0.034 0.000 0.941 136 T CB -0.025 68.827 68.868 -0.026 0.000 1.026 136 T HN 1.405 nan 8.240 nan 0.000 0.533 137 N N 1.030 119.702 118.700 -0.047 0.000 2.377 137 N HA 0.350 5.132 4.740 0.069 0.000 0.259 137 N C -0.185 175.280 175.510 -0.075 0.000 1.332 137 N CA -0.523 52.493 53.050 -0.056 0.000 0.877 137 N CB 0.248 38.710 38.487 -0.042 0.000 1.299 137 N HN 0.390 nan 8.380 nan 0.000 0.501 138 A N 0.886 123.652 122.820 -0.089 0.000 2.450 138 A HA 0.521 4.882 4.320 0.069 0.000 0.255 138 A C -0.053 177.414 177.584 -0.197 0.000 1.096 138 A CA 0.012 51.978 52.037 -0.117 0.000 0.778 138 A CB 0.386 19.325 19.000 -0.102 0.000 1.031 138 A HN 0.332 nan 8.150 nan 0.000 0.494 139 K N 1.369 121.643 120.400 -0.209 0.000 2.464 139 K HA 0.582 4.943 4.320 0.069 0.000 0.253 139 K C -1.685 174.727 176.600 -0.314 0.000 0.933 139 K CA -0.694 55.426 56.287 -0.279 0.000 0.801 139 K CB 2.723 35.115 32.500 -0.180 0.000 1.271 139 K HN 0.366 nan 8.250 nan 0.000 0.430 140 V N 2.888 122.520 119.914 -0.470 0.000 2.378 140 V HA 0.320 4.482 4.120 0.069 0.000 0.288 140 V C -0.765 175.205 176.094 -0.206 0.000 1.016 140 V CA -0.827 61.251 62.300 -0.370 0.000 0.840 140 V CB 1.665 33.092 31.823 -0.659 0.000 0.994 140 V HN 0.456 nan 8.190 nan 0.000 0.431 141 V N 4.312 124.171 119.914 -0.091 0.000 2.384 141 V HA 0.710 4.871 4.120 0.069 0.000 0.287 141 V C 1.131 177.234 176.094 0.015 0.000 1.020 141 V CA 0.586 62.863 62.300 -0.037 0.000 0.850 141 V CB 0.876 32.676 31.823 -0.038 0.000 0.987 141 V HN 1.121 nan 8.190 nan 0.000 0.436 142 G N 4.037 112.866 108.800 0.049 0.000 2.245 142 G HA2 -0.194 3.808 3.960 0.069 0.000 0.264 142 G HA3 -0.194 3.808 3.960 0.069 0.000 0.264 142 G C 0.634 175.567 174.900 0.054 0.000 0.985 142 G CA 0.097 45.240 45.100 0.072 0.000 0.625 142 G HN 1.330 nan 8.290 nan 0.000 0.536 143 G N -0.422 108.422 108.800 0.073 0.000 2.539 143 G HA2 0.467 4.469 3.960 0.069 0.000 0.258 143 G HA3 0.467 4.469 3.960 0.069 0.000 0.258 143 G C -0.241 174.740 174.900 0.136 0.000 1.202 143 G CA 0.227 45.393 45.100 0.110 0.000 0.851 143 G HN 0.660 nan 8.290 nan 0.000 0.556 144 N N 0.305 119.112 118.700 0.177 0.000 2.573 144 N HA 0.298 5.080 4.740 0.069 0.000 0.262 144 N C -0.913 174.814 175.510 0.362 0.000 1.029 144 N CA -0.691 52.483 53.050 0.206 0.000 0.882 144 N CB 0.596 39.208 38.487 0.208 0.000 1.204 144 N HN 0.126 nan 8.380 nan 0.000 0.519 145 F N 1.868 121.877 119.950 0.098 0.000 2.495 145 F HA 0.167 4.737 4.527 0.073 0.000 0.365 145 F C 0.836 176.662 175.800 0.044 0.000 1.090 145 F CA -0.319 57.729 58.000 0.080 0.000 1.235 145 F CB 0.901 39.958 39.000 0.095 0.000 1.119 145 F HN 0.478 nan 8.300 nan 0.000 0.562 146 Q N 3.946 123.862 119.800 0.192 0.000 2.333 146 Q HA 0.609 4.990 4.340 0.069 0.000 0.267 146 Q C -1.487 174.556 176.000 0.072 0.000 1.012 146 Q CA -0.545 55.328 55.803 0.115 0.000 0.824 146 Q CB 1.382 30.174 28.738 0.090 0.000 1.290 146 Q HN 0.648 nan 8.270 nan 0.000 0.449 147 I N 4.574 125.184 120.570 0.066 0.000 2.390 147 I HA 0.260 4.471 4.170 0.069 0.000 0.283 147 I C 0.216 176.352 176.117 0.031 0.000 1.016 147 I CA -0.432 60.897 61.300 0.048 0.000 1.151 147 I CB 1.382 39.421 38.000 0.066 0.000 1.293 147 I HN 0.645 nan 8.210 nan 0.000 0.458 148 K N 2.932 123.345 120.400 0.022 0.000 2.353 148 K HA 0.145 4.507 4.320 0.069 0.000 0.195 148 K C 0.851 177.462 176.600 0.018 0.000 1.031 148 K CA 0.058 56.353 56.287 0.014 0.000 1.079 148 K CB 0.523 33.029 32.500 0.010 0.000 0.857 148 K HN 0.683 nan 8.250 nan 0.000 0.535 149 S N 0.456 116.173 115.700 0.028 0.000 2.690 149 S HA 0.235 4.746 4.470 0.069 0.000 0.285 149 S C -0.548 174.092 174.600 0.067 0.000 1.135 149 S CA -0.856 57.368 58.200 0.040 0.000 1.020 149 S CB 1.281 64.500 63.200 0.032 0.000 1.159 149 S HN 0.059 nan 8.310 nan 0.000 0.534 150 D N -0.396 120.057 120.400 0.088 0.000 2.192 150 D HA 0.476 5.157 4.640 0.069 0.000 0.246 150 D C -0.865 175.517 176.300 0.136 0.000 1.042 150 D CA -0.027 54.061 54.000 0.146 0.000 0.847 150 D CB 0.451 41.353 40.800 0.171 0.000 1.186 150 D HN 0.659 nan 8.370 nan 0.000 0.461 151 N N 2.436 121.248 118.700 0.186 0.000 2.846 151 N HA -0.128 4.654 4.740 0.069 0.000 0.262 151 N C -2.082 173.505 175.510 0.129 0.000 1.137 151 N CA 0.392 53.532 53.050 0.150 0.000 0.666 151 N CB -0.999 37.534 38.487 0.077 0.000 0.945 151 N HN 0.146 nan 8.380 nan 0.000 0.567 152 V N 3.224 123.236 119.914 0.163 0.000 2.760 152 V HA 0.647 4.809 4.120 0.069 0.000 0.309 152 V C 0.362 176.576 176.094 0.200 0.000 1.077 152 V CA -0.632 61.755 62.300 0.145 0.000 0.910 152 V CB 2.077 33.972 31.823 0.119 0.000 1.008 152 V HN 0.292 nan 8.190 nan 0.000 0.424 153 I N 5.165 125.842 120.570 0.178 0.000 2.498 153 I HA 0.565 4.777 4.170 0.069 0.000 0.290 153 I C -0.962 175.224 176.117 0.115 0.000 1.032 153 I CA -0.451 60.972 61.300 0.205 0.000 1.073 153 I CB 2.095 40.238 38.000 0.237 0.000 1.251 153 I HN 0.409 nan 8.210 nan 0.000 0.426 154 I N 6.351 126.974 120.570 0.089 0.000 2.447 154 I HA 0.529 4.741 4.170 0.069 0.000 0.287 154 I C -0.574 175.538 176.117 -0.008 0.000 1.023 154 I CA -0.581 60.789 61.300 0.116 0.000 1.083 154 I CB 1.644 39.793 38.000 0.248 0.000 1.245 154 I HN 0.528 nan 8.210 nan 0.000 0.434 155 R N 3.577 124.054 120.500 -0.039 0.000 2.740 155 R HA 0.379 4.761 4.340 0.069 0.000 0.273 155 R C -0.226 176.032 176.300 -0.069 0.000 0.998 155 R CA -1.171 54.859 56.100 -0.116 0.000 0.900 155 R CB 1.450 31.607 30.300 -0.238 0.000 1.223 155 R HN 0.644 nan 8.270 nan 0.000 0.466 156 N N 0.471 119.135 118.700 -0.060 0.000 2.754 156 N HA -0.169 4.612 4.740 0.069 0.000 0.248 156 N C -1.455 173.985 175.510 -0.116 0.000 1.093 156 N CA 0.682 53.693 53.050 -0.065 0.000 0.699 156 N CB -0.822 37.624 38.487 -0.067 0.000 1.016 156 N HN 0.541 nan 8.380 nan 0.000 0.552 157 I N 0.267 120.732 120.570 -0.175 0.000 2.474 157 I HA 0.231 4.442 4.170 0.069 0.000 0.294 157 I C 0.487 176.336 176.117 -0.445 0.000 1.005 157 I CA -0.777 60.305 61.300 -0.363 0.000 1.113 157 I CB 1.793 39.445 38.000 -0.580 0.000 1.289 157 I HN 0.110 nan 8.210 nan 0.000 0.436 158 E N 5.828 125.764 120.200 -0.441 0.000 2.089 158 E HA 0.300 4.692 4.350 0.069 0.000 0.284 158 E C -1.430 174.846 176.600 -0.540 0.000 1.023 158 E CA -0.518 55.637 56.400 -0.409 0.000 0.819 158 E CB 0.592 30.142 29.700 -0.250 0.000 1.076 158 E HN 0.313 nan 8.360 nan 0.000 0.396 159 F N 3.445 123.080 119.950 -0.524 0.000 2.411 159 F HA 0.223 4.791 4.527 0.069 0.000 0.355 159 F C 0.566 176.201 175.800 -0.274 0.000 1.117 159 F CA -0.240 57.517 58.000 -0.404 0.000 1.139 159 F CB 1.180 39.915 39.000 -0.442 0.000 1.120 159 F HN 0.335 nan 8.300 nan 0.000 0.493 160 Q N 2.012 121.784 119.800 -0.046 0.000 2.333 160 Q HA 0.260 4.642 4.340 0.069 0.000 0.267 160 Q C -0.893 175.130 176.000 0.039 0.000 1.012 160 Q CA -1.037 54.743 55.803 -0.039 0.000 0.824 160 Q CB 2.008 30.709 28.738 -0.062 0.000 1.290 160 Q HN 0.621 nan 8.270 nan 0.000 0.449 161 D N 1.685 122.123 120.400 0.063 0.000 2.828 161 D HA -0.181 4.500 4.640 0.069 0.000 0.241 161 D C -1.073 175.389 176.300 0.270 0.000 1.142 161 D CA 0.700 54.820 54.000 0.199 0.000 0.755 161 D CB -0.631 40.269 40.800 0.166 0.000 1.014 161 D HN 0.701 nan 8.370 nan 0.000 0.420 162 A N 2.751 125.744 122.820 0.288 0.000 2.666 162 A HA 0.346 4.707 4.320 0.069 0.000 0.301 162 A C -0.332 177.508 177.584 0.427 0.000 1.470 162 A CA -0.232 51.984 52.037 0.299 0.000 1.159 162 A CB -0.237 18.921 19.000 0.264 0.000 1.116 162 A HN 0.426 nan 8.150 nan 0.000 0.548 163 Y N 2.184 122.579 120.300 0.157 0.000 2.331 163 Y HA 0.411 5.004 4.550 0.071 0.000 0.338 163 Y C -0.302 175.582 175.900 -0.026 0.000 0.992 163 Y CA -0.854 57.220 58.100 -0.044 0.000 1.121 163 Y CB 1.145 39.457 38.460 -0.246 0.000 1.184 163 Y HN 0.610 nan 8.280 nan 0.000 0.469 164 D N 4.646 124.900 120.400 -0.243 0.000 2.329 164 D HA 0.076 4.758 4.640 0.069 0.000 0.232 164 D C -0.179 175.929 176.300 -0.320 0.000 1.088 164 D CA -0.165 53.816 54.000 -0.031 0.000 0.835 164 D CB 0.676 41.381 40.800 -0.158 0.000 1.078 164 D HN 0.652 nan 8.370 nan 0.000 0.495 165 Y N 2.429 122.646 120.300 -0.137 0.000 2.616 165 Y HA 0.059 4.656 4.550 0.078 0.000 0.296 165 Y C 0.391 175.718 175.900 -0.956 0.000 1.154 165 Y CA 0.528 58.332 58.100 -0.494 0.000 1.325 165 Y CB 0.032 38.074 38.460 -0.697 0.000 1.007 165 Y HN 0.287 nan 8.280 nan 0.000 0.542 166 F N -0.259 119.714 119.950 0.039 0.000 2.584 166 F HA 0.401 4.971 4.527 0.071 0.000 0.328 166 F C -2.631 173.084 175.800 -0.141 0.000 1.407 166 F CA -3.217 54.726 58.000 -0.095 0.000 1.145 166 F CB 0.244 39.117 39.000 -0.212 0.000 1.440 166 F HN -0.231 nan 8.300 nan 0.000 0.580 167 P HA -0.006 nan 4.420 nan 0.000 0.269 167 P C -0.441 177.050 177.300 0.317 0.000 1.209 167 P CA 0.019 63.073 63.100 -0.078 0.000 0.776 167 P CB 0.731 32.154 31.700 -0.462 0.000 0.876 168 Q N 2.893 122.885 119.800 0.319 0.000 2.241 168 Q HA 0.167 4.548 4.340 0.069 0.000 0.254 168 Q C -1.017 175.218 176.000 0.391 0.000 0.917 168 Q CA -0.720 55.300 55.803 0.362 0.000 0.919 168 Q CB 0.949 29.780 28.738 0.155 0.000 1.237 168 Q HN 0.557 nan 8.270 nan 0.000 0.434 169 W N 5.128 126.445 121.300 0.027 0.000 2.287 169 W HA 0.202 4.897 4.660 0.058 0.000 0.313 169 W C -1.076 175.289 176.519 -0.256 0.000 1.267 169 W CA -0.232 56.798 57.345 -0.526 0.000 1.201 169 W CB 1.112 30.169 29.460 -0.670 0.000 1.196 169 W HN 0.664 nan 8.180 nan 0.000 0.536 170 D N 8.470 128.235 120.400 -1.058 0.000 2.421 170 D HA 0.209 4.890 4.640 0.069 0.000 0.254 170 D C -1.552 173.951 176.300 -1.328 0.000 1.238 170 D CA -2.325 51.119 54.000 -0.927 0.000 0.919 170 D CB 1.917 42.440 40.800 -0.462 0.000 1.152 170 D HN 0.105 nan 8.370 nan 0.000 0.552 171 P HA -0.072 nan 4.420 nan 0.000 0.226 171 P C 0.944 178.020 177.300 -0.375 0.000 1.153 171 P CA 0.913 63.566 63.100 -0.745 0.000 0.777 171 P CB 0.091 31.691 31.700 -0.167 0.000 0.794 172 T N -4.372 109.982 114.554 -0.333 0.000 3.069 172 T HA 0.440 4.832 4.350 0.069 0.000 0.252 172 T C 0.881 175.472 174.700 -0.183 0.000 1.053 172 T CA -0.312 61.672 62.100 -0.193 0.000 0.964 172 T CB -0.335 68.448 68.868 -0.142 0.000 1.005 172 T HN 0.022 nan 8.240 nan 0.000 0.532 173 A N 1.159 123.828 122.820 -0.252 0.000 2.347 173 A HA 0.687 5.048 4.320 0.069 0.000 0.287 173 A C 1.189 178.694 177.584 -0.132 0.000 1.199 173 A CA 0.092 52.018 52.037 -0.186 0.000 0.851 173 A CB -1.028 17.842 19.000 -0.216 0.000 1.118 173 A HN 1.438 nan 8.150 nan 0.000 0.525 174 G N 1.603 110.357 108.800 -0.077 0.000 2.855 174 G HA2 -0.050 3.951 3.960 0.069 0.000 0.352 174 G HA3 -0.050 3.951 3.960 0.069 0.000 0.352 174 G C 1.092 175.977 174.900 -0.024 0.000 1.415 174 G CA 0.496 45.576 45.100 -0.033 0.000 0.871 174 G HN 2.129 nan 8.290 nan 0.000 0.543 175 S N -1.390 114.313 115.700 0.004 0.000 2.419 175 S HA 0.064 4.576 4.470 0.069 0.000 0.233 175 S C 1.654 176.269 174.600 0.025 0.000 1.016 175 S CA 2.169 60.377 58.200 0.013 0.000 0.974 175 S CB -0.115 63.099 63.200 0.024 0.000 0.786 175 S HN 1.730 nan 8.310 nan 0.000 0.492 176 S N 0.381 116.106 115.700 0.042 0.000 2.952 176 S HA 0.620 5.132 4.470 0.069 0.000 0.251 176 S C 0.454 175.124 174.600 0.117 0.000 1.021 176 S CA -0.315 57.941 58.200 0.093 0.000 1.067 176 S CB 0.411 63.691 63.200 0.134 0.000 1.002 176 S HN 1.223 nan 8.310 nan 0.000 0.574 177 G N 2.068 110.840 108.800 -0.048 0.000 2.781 177 G HA2 -0.077 3.924 3.960 0.069 0.000 0.683 177 G HA3 -0.077 3.924 3.960 0.069 0.000 0.683 177 G C -1.244 173.527 174.900 -0.215 0.000 1.390 177 G CA -0.812 44.083 45.100 -0.342 0.000 0.850 177 G HN 0.333 nan 8.290 nan 0.000 0.557 178 N N -1.250 117.169 118.700 -0.467 0.000 2.745 178 N HA 0.426 5.208 4.740 0.069 0.000 0.256 178 N C -1.339 174.147 175.510 -0.039 0.000 1.268 178 N CA -0.596 52.437 53.050 -0.029 0.000 0.887 178 N CB 1.312 39.799 38.487 -0.000 0.000 1.575 178 N HN 0.564 nan 8.380 nan 0.000 0.496 179 W N 1.078 122.543 121.300 0.275 0.000 2.376 179 W HA 0.700 5.392 4.660 0.054 0.000 0.322 179 W C 0.253 176.795 176.519 0.037 0.000 1.160 179 W CA -0.275 57.227 57.345 0.263 0.000 1.218 179 W CB 1.235 30.862 29.460 0.278 0.000 1.205 179 W HN 0.490 nan 8.180 nan 0.000 0.559 180 A N 2.233 125.185 122.820 0.219 0.000 2.393 180 A HA 0.819 5.180 4.320 0.069 0.000 0.306 180 A C -0.788 176.782 177.584 -0.023 0.000 1.050 180 A CA -0.551 51.514 52.037 0.046 0.000 0.724 180 A CB 1.474 20.468 19.000 -0.011 0.000 1.248 180 A HN 0.427 nan 8.150 nan 0.000 0.424 181 S N -0.149 115.488 115.700 -0.103 0.000 2.726 181 S HA 0.458 4.970 4.470 0.069 0.000 0.308 181 S C 0.273 174.726 174.600 -0.245 0.000 1.115 181 S CA -0.506 57.573 58.200 -0.201 0.000 0.965 181 S CB 1.469 64.515 63.200 -0.256 0.000 1.145 181 S HN 0.691 nan 8.310 nan 0.000 0.532 182 Q N -0.348 119.163 119.800 -0.482 0.000 2.350 182 Q HA 0.191 4.573 4.340 0.069 0.000 0.225 182 Q C -0.987 174.719 176.000 -0.489 0.000 0.878 182 Q CA 0.649 56.117 55.803 -0.559 0.000 0.935 182 Q CB 0.282 28.523 28.738 -0.829 0.000 1.099 182 Q HN 0.606 nan 8.270 nan 0.000 0.527 183 Y N 1.210 121.529 120.300 0.031 0.000 2.328 183 Y HA 0.307 4.898 4.550 0.068 0.000 0.337 183 Y C 0.265 176.210 175.900 0.077 0.000 1.008 183 Y CA -1.465 56.669 58.100 0.057 0.000 1.129 183 Y CB 0.878 39.378 38.460 0.067 0.000 1.185 183 Y HN -0.159 nan 8.280 nan 0.000 0.476 184 D N 1.095 121.616 120.400 0.201 0.000 2.437 184 D HA 0.171 4.853 4.640 0.069 0.000 0.259 184 D C 0.389 176.749 176.300 0.100 0.000 1.118 184 D CA -0.374 53.695 54.000 0.115 0.000 1.017 184 D CB 0.930 41.761 40.800 0.051 0.000 1.120 184 D HN 0.548 nan 8.370 nan 0.000 0.541 185 N N -0.545 118.161 118.700 0.010 0.000 2.171 185 N HA 0.038 4.820 4.740 0.069 0.000 0.184 185 N C 0.016 175.402 175.510 -0.206 0.000 1.021 185 N CA 0.833 53.853 53.050 -0.050 0.000 0.854 185 N CB 0.241 38.742 38.487 0.024 0.000 0.994 185 N HN 0.314 nan 8.380 nan 0.000 0.426 186 I N -0.026 120.432 120.570 -0.187 0.000 2.534 186 I HA 0.221 4.433 4.170 0.069 0.000 0.288 186 I C -1.076 175.029 176.117 -0.020 0.000 1.077 186 I CA -0.539 60.695 61.300 -0.111 0.000 1.051 186 I CB 2.394 40.285 38.000 -0.182 0.000 1.234 186 I HN -0.153 nan 8.210 nan 0.000 0.425 187 T N 6.810 121.393 114.554 0.049 0.000 2.786 187 T HA 0.559 4.951 4.350 0.069 0.000 0.283 187 T C -0.120 174.610 174.700 0.050 0.000 0.992 187 T CA -0.291 61.841 62.100 0.052 0.000 0.954 187 T CB 0.987 69.897 68.868 0.070 0.000 0.934 187 T HN 0.274 nan 8.240 nan 0.000 0.440 188 I N 4.239 124.829 120.570 0.033 0.000 2.306 188 I HA 0.289 4.500 4.170 0.069 0.000 0.288 188 I C 0.246 176.363 176.117 0.001 0.000 1.036 188 I CA -0.638 60.672 61.300 0.015 0.000 1.221 188 I CB 0.526 38.518 38.000 -0.013 0.000 1.385 188 I HN 0.428 nan 8.210 nan 0.000 0.472 189 N N 5.548 124.251 118.700 0.006 0.000 2.816 189 N HA 0.281 5.063 4.740 0.069 0.000 0.236 189 N C 0.679 176.178 175.510 -0.018 0.000 1.076 189 N CA 0.193 53.241 53.050 -0.003 0.000 0.902 189 N CB 0.906 39.400 38.487 0.012 0.000 1.149 189 N HN 0.819 nan 8.380 nan 0.000 0.506 190 G N 1.477 110.252 108.800 -0.042 0.000 2.184 190 G HA2 -0.225 3.776 3.960 0.069 0.000 0.264 190 G HA3 -0.225 3.776 3.960 0.069 0.000 0.264 190 G C 0.558 175.430 174.900 -0.047 0.000 0.975 190 G CA 0.109 45.176 45.100 -0.056 0.000 0.642 190 G HN 0.850 nan 8.290 nan 0.000 0.536 191 G N -0.150 108.632 108.800 -0.031 0.000 2.544 191 G HA2 0.631 4.632 3.960 0.069 0.000 0.242 191 G HA3 0.631 4.632 3.960 0.069 0.000 0.242 191 G C 0.303 175.186 174.900 -0.029 0.000 1.247 191 G CA 1.148 46.244 45.100 -0.006 0.000 0.840 191 G HN 1.494 nan 8.290 nan 0.000 0.578 192 T N -2.113 112.453 114.554 0.020 0.000 2.900 192 T HA 0.486 4.878 4.350 0.069 0.000 0.303 192 T C -0.475 174.303 174.700 0.129 0.000 1.142 192 T CA -0.808 61.289 62.100 -0.005 0.000 1.007 192 T CB 1.435 70.306 68.868 0.005 0.000 1.156 192 T HN 0.890 nan 8.240 nan 0.000 0.490 193 H N 0.296 119.494 119.070 0.213 0.000 2.740 193 H HA -0.115 4.482 4.556 0.070 0.000 0.327 193 H C -0.783 174.648 175.328 0.173 0.000 1.077 193 H CA 0.506 56.674 56.048 0.201 0.000 1.088 193 H CB -1.352 28.503 29.762 0.154 0.000 1.619 193 H HN 0.640 nan 8.280 nan 0.000 0.386 194 I N 1.249 121.972 120.570 0.255 0.000 2.545 194 I HA 0.262 4.474 4.170 0.069 0.000 0.292 194 I C -0.285 176.043 176.117 0.351 0.000 1.040 194 I CA -0.649 60.803 61.300 0.253 0.000 1.068 194 I CB 2.127 40.226 38.000 0.166 0.000 1.251 194 I HN 0.232 nan 8.210 nan 0.000 0.424 195 W N 8.144 129.532 121.300 0.147 0.000 2.538 195 W HA 0.638 5.339 4.660 0.069 0.000 0.322 195 W C -1.631 174.979 176.519 0.151 0.000 1.028 195 W CA -1.305 56.133 57.345 0.155 0.000 1.228 195 W CB 1.056 30.611 29.460 0.158 0.000 1.356 195 W HN 0.181 nan 8.180 nan 0.000 0.452 196 I N 6.838 127.564 120.570 0.261 0.000 2.355 196 I HA 0.234 4.445 4.170 0.069 0.000 0.288 196 I C -0.303 175.769 176.117 -0.075 0.000 0.999 196 I CA -0.260 61.085 61.300 0.075 0.000 1.163 196 I CB 1.320 39.416 38.000 0.161 0.000 1.316 196 I HN 0.284 nan 8.210 nan 0.000 0.454 197 D N 5.628 125.856 120.400 -0.287 0.000 2.934 197 D HA 0.224 4.906 4.640 0.069 0.000 0.230 197 D C -0.301 175.935 176.300 -0.106 0.000 1.204 197 D CA -0.509 53.307 54.000 -0.307 0.000 0.873 197 D CB 1.158 41.434 40.800 -0.873 0.000 1.645 197 D HN 0.673 nan 8.370 nan 0.000 0.502 198 H N -0.005 119.035 119.070 -0.051 0.000 2.741 198 H HA -0.193 4.405 4.556 0.071 0.000 0.305 198 H C -0.417 174.858 175.328 -0.088 0.000 1.169 198 H CA 0.836 56.858 56.048 -0.045 0.000 1.144 198 H CB -1.565 28.140 29.762 -0.095 0.000 1.397 198 H HN 0.294 nan 8.280 nan 0.000 0.409 199 C N -0.506 118.765 119.300 -0.049 0.000 2.401 199 C HA 0.662 5.163 4.460 0.069 0.000 0.356 199 C C 0.978 175.774 174.990 -0.323 0.000 1.192 199 C CA -0.350 58.546 59.018 -0.204 0.000 2.028 199 C CB 1.937 29.519 27.740 -0.264 0.000 2.344 199 C HN 0.531 nan 8.230 nan 0.000 0.525 200 T N 1.292 115.551 114.554 -0.492 0.000 2.863 200 T HA 0.660 5.052 4.350 0.069 0.000 0.285 200 T C -1.243 173.002 174.700 -0.758 0.000 1.009 200 T CA -0.021 61.828 62.100 -0.418 0.000 0.989 200 T CB 0.622 69.380 68.868 -0.182 0.000 1.004 200 T HN 0.391 nan 8.240 nan 0.000 0.455 201 F N 3.640 123.387 119.950 -0.339 0.000 2.539 201 F HA 0.550 5.117 4.527 0.068 0.000 0.328 201 F C 0.341 175.860 175.800 -0.468 0.000 1.148 201 F CA -0.902 56.899 58.000 -0.332 0.000 0.940 201 F CB 1.510 40.288 39.000 -0.370 0.000 1.194 201 F HN 0.646 nan 8.300 nan 0.000 0.438 202 N N -0.744 117.771 118.700 -0.309 0.000 3.243 202 N HA 0.359 5.141 4.740 0.069 0.000 0.280 202 N C -1.057 174.304 175.510 -0.248 0.000 1.545 202 N CA -0.856 51.916 53.050 -0.463 0.000 0.854 202 N CB 0.868 38.814 38.487 -0.902 0.000 1.612 202 N HN 0.131 nan 8.380 nan 0.000 0.577 203 D N -1.040 119.237 120.400 -0.204 0.000 2.358 203 D HA 0.289 4.970 4.640 0.069 0.000 0.224 203 D C 1.062 177.369 176.300 0.012 0.000 1.123 203 D CA 0.889 54.812 54.000 -0.128 0.000 0.833 203 D CB -0.294 40.423 40.800 -0.138 0.000 0.946 203 D HN 0.861 nan 8.370 nan 0.000 0.505 204 G N 0.920 109.701 108.800 -0.033 0.000 2.574 204 G HA2 -0.350 3.651 3.960 0.069 0.000 0.286 204 G HA3 -0.350 3.651 3.960 0.069 0.000 0.286 204 G C 1.085 176.004 174.900 0.032 0.000 1.212 204 G CA 0.317 45.415 45.100 -0.003 0.000 0.979 204 G HN 0.216 nan 8.290 nan 0.000 0.557 205 S N 0.876 116.591 115.700 0.024 0.000 2.603 205 S HA 0.152 4.664 4.470 0.069 0.000 0.220 205 S C 1.301 175.925 174.600 0.040 0.000 0.967 205 S CA 0.916 59.129 58.200 0.023 0.000 0.920 205 S CB -0.068 63.125 63.200 -0.012 0.000 0.773 205 S HN 0.487 nan 8.310 nan 0.000 0.529 206 R N 1.881 122.434 120.500 0.087 0.000 2.983 206 R HA 0.235 4.617 4.340 0.069 0.000 0.300 206 R C -2.882 173.590 176.300 0.286 0.000 1.367 206 R CA -1.598 54.582 56.100 0.133 0.000 1.564 206 R CB 0.762 31.098 30.300 0.059 0.000 1.314 206 R HN 0.233 nan 8.270 nan 0.000 0.622 207 P HA 0.008 nan 4.420 nan 0.000 0.271 207 P C -0.198 177.229 177.300 0.212 0.000 1.233 207 P CA -0.133 63.149 63.100 0.304 0.000 0.789 207 P CB 0.957 32.804 31.700 0.245 0.000 0.951 208 D N -0.152 120.332 120.400 0.140 0.000 2.309 208 D HA -0.118 4.563 4.640 0.069 0.000 0.212 208 D C 1.797 178.040 176.300 -0.096 0.000 0.968 208 D CA 1.418 55.423 54.000 0.010 0.000 0.882 208 D CB -0.498 40.255 40.800 -0.079 0.000 0.918 208 D HN 0.411 nan 8.370 nan 0.000 0.503 209 S N -0.549 115.059 115.700 -0.154 0.000 2.555 209 S HA -0.093 4.418 4.470 0.069 0.000 0.230 209 S C 1.728 176.302 174.600 -0.044 0.000 0.978 209 S CA 1.106 59.237 58.200 -0.114 0.000 0.934 209 S CB -0.535 62.594 63.200 -0.118 0.000 0.766 209 S HN 0.301 nan 8.310 nan 0.000 0.533 210 T N -1.838 112.715 114.554 -0.002 0.000 3.086 210 T HA 0.305 4.697 4.350 0.069 0.000 0.250 210 T C 0.464 175.179 174.700 0.025 0.000 1.074 210 T CA -0.264 61.844 62.100 0.014 0.000 0.988 210 T CB 0.020 68.907 68.868 0.032 0.000 0.988 210 T HN 0.201 nan 8.240 nan 0.000 0.530 211 S N 3.357 119.069 115.700 0.020 0.000 2.508 211 S HA 0.563 5.074 4.470 0.069 0.000 0.284 211 S C -2.327 172.220 174.600 -0.090 0.000 1.192 211 S CA -1.616 56.602 58.200 0.030 0.000 1.070 211 S CB 0.922 64.160 63.200 0.063 0.000 1.004 211 S HN 0.273 nan 8.310 nan 0.000 0.493 212 P HA 0.270 nan 4.420 nan 0.000 0.275 212 P C -1.134 175.878 177.300 -0.479 0.000 1.266 212 P CA -0.480 62.402 63.100 -0.364 0.000 0.793 212 P CB 0.527 31.896 31.700 -0.552 0.000 1.074 213 K N 0.288 120.432 120.400 -0.427 0.000 2.159 213 K HA 0.445 4.807 4.320 0.069 0.000 0.266 213 K C -0.865 175.471 176.600 -0.440 0.000 0.975 213 K CA -0.343 55.757 56.287 -0.311 0.000 0.865 213 K CB 0.745 33.188 32.500 -0.094 0.000 1.087 213 K HN 0.380 nan 8.250 nan 0.000 0.446 214 Y N 1.189 121.409 120.300 -0.133 0.000 2.409 214 Y HA 0.171 4.766 4.550 0.075 0.000 0.343 214 Y C -0.382 175.445 175.900 -0.123 0.000 0.973 214 Y CA -1.296 56.641 58.100 -0.273 0.000 1.064 214 Y CB 0.921 39.026 38.460 -0.592 0.000 1.207 214 Y HN 0.519 nan 8.280 nan 0.000 0.452 215 Y N 0.350 120.736 120.300 0.143 0.000 4.079 215 Y HA -0.216 4.374 4.550 0.068 0.000 0.223 215 Y C 1.504 177.455 175.900 0.084 0.000 1.155 215 Y CA 0.946 59.038 58.100 -0.013 0.000 1.805 215 Y CB -1.896 36.332 38.460 -0.386 0.000 1.571 215 Y HN 0.992 nan 8.280 nan 0.000 0.654 216 G N -1.284 107.648 108.800 0.220 0.000 2.179 216 G HA2 -0.313 3.689 3.960 0.069 0.000 0.260 216 G HA3 -0.313 3.689 3.960 0.069 0.000 0.260 216 G C 0.285 175.308 174.900 0.204 0.000 0.977 216 G CA 0.169 45.374 45.100 0.175 0.000 0.641 216 G HN 0.407 nan 8.290 nan 0.000 0.533 217 R N 0.075 120.755 120.500 0.300 0.000 2.637 217 R HA 0.471 4.852 4.340 0.069 0.000 0.291 217 R C 0.209 176.702 176.300 0.321 0.000 0.963 217 R CA -1.005 55.322 56.100 0.378 0.000 0.901 217 R CB 1.463 32.151 30.300 0.646 0.000 1.160 217 R HN 0.246 nan 8.270 nan 0.000 0.457 218 K N 1.692 122.217 120.400 0.209 0.000 2.511 218 K HA -0.138 4.223 4.320 0.069 0.000 0.280 218 K C -0.563 176.080 176.600 0.072 0.000 1.008 218 K CA 0.379 56.712 56.287 0.077 0.000 1.050 218 K CB 0.172 32.698 32.500 0.042 0.000 0.889 218 K HN 0.411 nan 8.250 nan 0.000 0.484 219 Y N 4.680 124.747 120.300 -0.387 0.000 2.568 219 Y HA 0.118 4.710 4.550 0.070 0.000 0.338 219 Y C -0.468 175.078 175.900 -0.590 0.000 1.245 219 Y CA -0.520 57.137 58.100 -0.738 0.000 1.667 219 Y CB -0.109 37.825 38.460 -0.877 0.000 1.568 219 Y HN 0.544 nan 8.280 nan 0.000 0.471 220 Q N 3.807 123.352 119.800 -0.424 0.000 2.323 220 Q HA 0.100 4.482 4.340 0.069 0.000 0.257 220 Q C 0.107 175.724 176.000 -0.639 0.000 1.022 220 Q CA 0.430 56.017 55.803 -0.359 0.000 0.919 220 Q CB 0.154 28.842 28.738 -0.083 0.000 1.220 220 Q HN 0.656 nan 8.270 nan 0.000 0.427 221 H N 2.882 121.553 119.070 -0.666 0.000 2.553 221 H HA 0.122 4.716 4.556 0.065 0.000 0.265 221 H C -0.260 174.618 175.328 -0.750 0.000 0.964 221 H CA 0.315 55.789 56.048 -0.958 0.000 1.156 221 H CB 0.479 29.255 29.762 -1.642 0.000 1.411 221 H HN 0.638 nan 8.280 nan 0.000 0.558 222 H N -0.788 118.202 119.070 -0.133 0.000 2.676 222 H HA 0.239 4.825 4.556 0.050 0.000 0.352 222 H C -0.009 175.308 175.328 -0.018 0.000 1.193 222 H CA -0.633 55.407 56.048 -0.013 0.000 1.243 222 H CB 2.244 32.037 29.762 0.052 0.000 1.751 222 H HN 0.062 nan 8.280 nan 0.000 0.567 223 D N -0.550 119.983 120.400 0.221 0.000 3.625 223 D HA 0.298 4.979 4.640 0.069 0.000 0.181 223 D C 0.585 177.022 176.300 0.229 0.000 1.109 223 D CA 0.033 54.108 54.000 0.125 0.000 1.379 223 D CB 0.167 40.991 40.800 0.040 0.000 1.015 223 D HN 0.582 nan 8.370 nan 0.000 0.231 224 G N -1.057 107.834 108.800 0.150 0.000 2.535 224 G HA2 0.380 4.382 3.960 0.069 0.000 0.303 224 G HA3 0.380 4.382 3.960 0.069 0.000 0.303 224 G C 0.008 174.898 174.900 -0.017 0.000 1.237 224 G CA -0.010 45.161 45.100 0.117 0.000 0.986 224 G HN 0.402 nan 8.290 nan 0.000 0.494 225 Q N -1.399 118.294 119.800 -0.178 0.000 2.389 225 Q HA 0.130 4.511 4.340 0.069 0.000 0.198 225 Q C 0.462 176.251 176.000 -0.351 0.000 0.967 225 Q CA 0.967 56.572 55.803 -0.330 0.000 0.863 225 Q CB 0.452 28.976 28.738 -0.356 0.000 0.987 225 Q HN 0.594 nan 8.270 nan 0.000 0.557 226 T N 0.457 114.859 114.554 -0.254 0.000 2.991 226 T HA 0.436 4.828 4.350 0.069 0.000 0.347 226 T C -1.135 173.605 174.700 0.068 0.000 1.122 226 T CA -0.867 61.137 62.100 -0.160 0.000 1.062 226 T CB 1.194 69.958 68.868 -0.173 0.000 1.043 226 T HN -0.158 nan 8.240 nan 0.000 0.491 227 D N 1.983 122.425 120.400 0.070 0.000 2.272 227 D HA 0.762 5.444 4.640 0.069 0.000 0.247 227 D C -0.547 175.856 176.300 0.171 0.000 0.990 227 D CA -0.450 53.644 54.000 0.157 0.000 0.931 227 D CB 2.002 42.845 40.800 0.071 0.000 1.195 227 D HN 0.845 nan 8.370 nan 0.000 0.477 228 A N 0.491 123.451 122.820 0.234 0.000 2.427 228 A HA 0.642 5.004 4.320 0.069 0.000 0.298 228 A C -0.740 176.883 177.584 0.066 0.000 1.036 228 A CA -0.496 51.583 52.037 0.070 0.000 0.701 228 A CB 1.584 20.499 19.000 -0.141 0.000 1.250 228 A HN 0.299 nan 8.150 nan 0.000 0.412 229 S N 0.829 116.533 115.700 0.007 0.000 2.618 229 S HA 0.636 5.148 4.470 0.069 0.000 0.277 229 S C -0.554 174.024 174.600 -0.038 0.000 1.138 229 S CA -0.518 57.683 58.200 0.002 0.000 0.844 229 S CB 0.976 64.181 63.200 0.009 0.000 1.127 229 S HN 0.939 nan 8.310 nan 0.000 0.474 230 N N 1.180 119.853 118.700 -0.044 0.000 2.727 230 N HA -0.175 4.607 4.740 0.069 0.000 0.251 230 N C 0.563 176.016 175.510 -0.094 0.000 1.040 230 N CA 1.423 54.435 53.050 -0.064 0.000 0.712 230 N CB -1.537 36.923 38.487 -0.044 0.000 0.912 230 N HN 1.374 nan 8.380 nan 0.000 0.545 231 G N -2.042 106.680 108.800 -0.129 0.000 2.148 231 G HA2 -0.158 3.843 3.960 0.069 0.000 0.254 231 G HA3 -0.158 3.843 3.960 0.069 0.000 0.254 231 G C 0.415 175.192 174.900 -0.205 0.000 0.981 231 G CA 0.826 45.820 45.100 -0.177 0.000 0.670 231 G HN 1.374 nan 8.290 nan 0.000 0.528 232 A N -0.456 122.258 122.820 -0.176 0.000 2.587 232 A HA 0.460 4.821 4.320 0.069 0.000 0.233 232 A C 0.518 177.902 177.584 -0.332 0.000 1.049 232 A CA 1.449 53.364 52.037 -0.204 0.000 0.754 232 A CB 0.201 19.104 19.000 -0.163 0.000 0.977 232 A HN 1.190 nan 8.150 nan 0.000 0.509 233 N N -0.258 118.210 118.700 -0.388 0.000 2.636 233 N HA 0.428 5.210 4.740 0.069 0.000 0.261 233 N C -1.847 173.304 175.510 -0.599 0.000 1.195 233 N CA -0.312 52.325 53.050 -0.687 0.000 0.902 233 N CB 0.567 38.483 38.487 -0.952 0.000 1.627 233 N HN 0.637 nan 8.380 nan 0.000 0.491 234 Y N 0.055 120.135 120.300 -0.367 0.000 2.984 234 Y HA -0.130 4.462 4.550 0.070 0.000 0.132 234 Y C -0.800 175.079 175.900 -0.035 0.000 1.924 234 Y CA 0.130 58.114 58.100 -0.194 0.000 0.976 234 Y CB -1.894 36.358 38.460 -0.347 0.000 1.560 234 Y HN 0.404 nan 8.280 nan 0.000 0.353 235 I N 0.744 121.408 120.570 0.157 0.000 2.619 235 I HA 0.529 4.741 4.170 0.069 0.000 0.292 235 I C -0.083 176.183 176.117 0.248 0.000 1.100 235 I CA -0.711 60.678 61.300 0.149 0.000 1.043 235 I CB 2.533 40.524 38.000 -0.016 0.000 1.239 235 I HN 0.193 nan 8.210 nan 0.000 0.420 236 T N 6.813 121.547 114.554 0.300 0.000 2.792 236 T HA 0.608 4.999 4.350 0.069 0.000 0.280 236 T C -0.437 174.512 174.700 0.415 0.000 0.990 236 T CA -0.525 61.788 62.100 0.356 0.000 0.960 236 T CB 1.097 70.145 68.868 0.300 0.000 0.939 236 T HN 0.363 nan 8.240 nan 0.000 0.439 237 M N 3.492 123.279 119.600 0.312 0.000 2.134 237 M HA 0.468 4.990 4.480 0.069 0.000 0.310 237 M C -0.353 176.022 176.300 0.124 0.000 0.966 237 M CA -0.717 54.739 55.300 0.260 0.000 0.922 237 M CB 1.657 34.414 32.600 0.261 0.000 1.537 237 M HN 0.660 nan 8.290 nan 0.000 0.424 238 S N 1.184 116.926 115.700 0.070 0.000 2.548 238 S HA 0.645 5.156 4.470 0.069 0.000 0.286 238 S C -0.422 174.109 174.600 -0.114 0.000 1.098 238 S CA -0.696 57.371 58.200 -0.221 0.000 0.930 238 S CB 1.070 64.120 63.200 -0.250 0.000 1.070 238 S HN 0.806 nan 8.310 nan 0.000 0.480 239 Y N -0.253 119.895 120.300 -0.253 0.000 3.491 239 Y HA -0.225 4.367 4.550 0.070 0.000 0.215 239 Y C 0.137 175.829 175.900 -0.347 0.000 1.219 239 Y CA 0.517 58.386 58.100 -0.385 0.000 1.485 239 Y CB -2.163 35.734 38.460 -0.939 0.000 1.450 239 Y HN 0.728 nan 8.280 nan 0.000 0.603 240 N N 0.031 118.672 118.700 -0.097 0.000 2.492 240 N HA 0.299 5.081 4.740 0.069 0.000 0.289 240 N C -0.971 174.496 175.510 -0.070 0.000 1.133 240 N CA -0.579 52.413 53.050 -0.098 0.000 0.961 240 N CB 1.212 39.613 38.487 -0.144 0.000 1.186 240 N HN 0.117 nan 8.380 nan 0.000 0.493 241 Y N 2.258 122.429 120.300 -0.215 0.000 2.464 241 Y HA 0.335 4.928 4.550 0.072 0.000 0.326 241 Y C -1.440 174.414 175.900 -0.077 0.000 0.969 241 Y CA -1.441 56.603 58.100 -0.094 0.000 1.270 241 Y CB -0.371 38.092 38.460 0.004 0.000 1.103 241 Y HN 0.367 nan 8.280 nan 0.000 0.491 242 Y N 5.901 126.269 120.300 0.114 0.000 2.326 242 Y HA 0.467 5.058 4.550 0.069 0.000 0.337 242 Y C -0.048 175.856 175.900 0.007 0.000 1.023 242 Y CA -0.217 57.871 58.100 -0.019 0.000 1.143 242 Y CB 0.722 39.117 38.460 -0.108 0.000 1.183 242 Y HN 0.681 nan 8.280 nan 0.000 0.485 243 H N -0.433 118.575 119.070 -0.103 0.000 3.046 243 H HA 0.425 5.023 4.556 0.069 0.000 0.363 243 H C -1.359 173.846 175.328 -0.205 0.000 1.203 243 H CA -1.506 54.446 56.048 -0.159 0.000 1.169 243 H CB 1.513 31.049 29.762 -0.376 0.000 1.851 243 H HN 0.540 nan 8.280 nan 0.000 0.546 244 D N 1.406 121.712 120.400 -0.157 0.000 2.956 244 D HA -0.236 4.446 4.640 0.069 0.000 0.240 244 D C -0.882 174.714 176.300 -1.175 0.000 1.141 244 D CA 1.889 55.550 54.000 -0.565 0.000 0.820 244 D CB -1.278 39.485 40.800 -0.062 0.000 0.988 244 D HN 0.943 nan 8.370 nan 0.000 0.417 245 H N -1.260 116.926 119.070 -1.473 0.000 3.060 245 H HA 0.175 4.821 4.556 0.151 0.000 0.330 245 H C 0.025 175.126 175.328 -0.379 0.000 1.305 245 H CA -0.564 54.984 56.048 -0.835 0.000 1.209 245 H CB 1.567 31.092 29.762 -0.395 0.000 1.913 245 H HN -0.143 nan 8.280 nan 0.000 0.534 246 D N 2.306 122.401 120.400 -0.509 0.000 2.121 246 D HA 0.093 4.775 4.640 0.069 0.000 0.209 246 D C 0.172 176.410 176.300 -0.103 0.000 0.981 246 D CA 1.263 55.182 54.000 -0.135 0.000 0.875 246 D CB 0.005 40.758 40.800 -0.078 0.000 1.016 246 D HN 0.521 nan 8.370 nan 0.000 0.452 247 A N 0.351 123.116 122.820 -0.093 0.000 2.256 247 A HA 0.416 4.778 4.320 0.069 0.000 0.317 247 A C 0.817 178.481 177.584 0.134 0.000 1.318 247 A CA -0.107 51.932 52.037 0.005 0.000 0.894 247 A CB 1.333 20.324 19.000 -0.014 0.000 1.165 247 A HN 0.177 nan 8.150 nan 0.000 0.525 248 S N 2.077 117.768 115.700 -0.015 0.000 2.341 248 S HA 0.119 4.631 4.470 0.069 0.000 0.216 248 S C 0.687 175.166 174.600 -0.202 0.000 1.034 248 S CA 1.353 59.484 58.200 -0.115 0.000 0.964 248 S CB -0.004 63.065 63.200 -0.220 0.000 0.882 248 S HN 0.762 nan 8.310 nan 0.000 0.469 249 S N 0.608 116.146 115.700 -0.270 0.000 2.750 249 S HA 0.518 5.030 4.470 0.069 0.000 0.276 249 S C -1.129 173.188 174.600 -0.471 0.000 1.165 249 S CA -0.558 57.425 58.200 -0.360 0.000 1.047 249 S CB 1.343 64.220 63.200 -0.538 0.000 1.056 249 S HN 0.404 nan 8.310 nan 0.000 0.481 250 I N 3.804 124.224 120.570 -0.249 0.000 2.362 250 I HA 0.428 4.639 4.170 0.069 0.000 0.289 250 I C -1.290 174.862 176.117 0.059 0.000 0.994 250 I CA -0.551 60.646 61.300 -0.171 0.000 1.158 250 I CB 0.969 38.928 38.000 -0.067 0.000 1.315 250 I HN 0.459 nan 8.210 nan 0.000 0.451 251 F N 4.251 124.199 119.950 -0.004 0.000 2.325 251 F HA 0.607 5.183 4.527 0.081 0.000 0.369 251 F C 0.751 176.555 175.800 0.006 0.000 1.095 251 F CA -1.675 56.323 58.000 -0.003 0.000 1.082 251 F CB 0.980 39.983 39.000 0.006 0.000 1.289 251 F HN 0.609 nan 8.300 nan 0.000 0.462 252 G N 1.523 110.435 108.800 0.187 0.000 3.383 252 G HA2 -0.019 3.983 3.960 0.069 0.000 0.685 252 G HA3 -0.019 3.983 3.960 0.069 0.000 0.685 252 G C 0.377 175.332 174.900 0.091 0.000 1.104 252 G CA -0.217 44.970 45.100 0.145 0.000 0.957 252 G HN 0.924 nan 8.290 nan 0.000 0.461 253 S N -0.288 115.452 115.700 0.066 0.000 2.548 253 S HA 0.640 5.152 4.470 0.069 0.000 0.215 253 S C 0.911 175.520 174.600 0.014 0.000 0.976 253 S CA 1.014 59.229 58.200 0.025 0.000 0.908 253 S CB 0.660 63.868 63.200 0.014 0.000 0.781 253 S HN 2.162 nan 8.310 nan 0.000 0.519 254 S N -0.304 115.430 115.700 0.057 0.000 2.548 254 S HA 0.358 4.869 4.470 0.069 0.000 0.278 254 S C -0.762 173.923 174.600 0.142 0.000 1.150 254 S CA -0.540 57.692 58.200 0.053 0.000 0.907 254 S CB 1.153 64.371 63.200 0.030 0.000 1.108 254 S HN 0.033 nan 8.310 nan 0.000 0.459 255 D N 2.392 122.839 120.400 0.079 0.000 2.221 255 D HA -0.022 4.660 4.640 0.069 0.000 0.204 255 D C 1.509 177.934 176.300 0.208 0.000 0.982 255 D CA 1.366 55.431 54.000 0.109 0.000 0.857 255 D CB 0.060 40.867 40.800 0.011 0.000 0.934 255 D HN 0.434 nan 8.370 nan 0.000 0.475 256 S N -0.334 115.439 115.700 0.121 0.000 2.528 256 S HA 0.044 4.555 4.470 0.069 0.000 0.219 256 S C 0.979 175.609 174.600 0.048 0.000 0.985 256 S CA 0.060 58.306 58.200 0.076 0.000 0.914 256 S CB 0.301 63.519 63.200 0.029 0.000 0.776 256 S HN 0.168 nan 8.310 nan 0.000 0.526 257 K N 2.962 123.402 120.400 0.066 0.000 2.480 257 K HA 0.075 4.436 4.320 0.069 0.000 0.241 257 K C 1.037 177.456 176.600 -0.302 0.000 1.261 257 K CA 0.002 56.254 56.287 -0.059 0.000 1.193 257 K CB -0.148 32.335 32.500 -0.029 0.000 1.598 257 K HN 0.370 nan 8.250 nan 0.000 0.278 258 T N -3.287 111.079 114.554 -0.313 0.000 3.072 258 T HA -0.137 4.255 4.350 0.069 0.000 0.266 258 T C 1.903 176.259 174.700 -0.573 0.000 1.127 258 T CA 1.154 62.901 62.100 -0.589 0.000 1.107 258 T CB -0.076 68.658 68.868 -0.223 0.000 0.910 258 T HN 0.290 nan 8.240 nan 0.000 0.513 259 S N 1.651 117.129 115.700 -0.370 0.000 2.469 259 S HA -0.127 4.385 4.470 0.069 0.000 0.238 259 S C 1.413 175.799 174.600 -0.356 0.000 0.998 259 S CA 0.819 58.842 58.200 -0.296 0.000 0.957 259 S CB -0.493 62.592 63.200 -0.192 0.000 0.764 259 S HN 0.403 nan 8.310 nan 0.000 0.514 260 D N 1.799 121.909 120.400 -0.483 0.000 2.310 260 D HA 0.042 4.724 4.640 0.069 0.000 0.212 260 D C 0.306 176.332 176.300 -0.457 0.000 0.965 260 D CA 0.625 54.369 54.000 -0.427 0.000 0.879 260 D CB -0.618 40.004 40.800 -0.296 0.000 0.921 260 D HN 0.406 nan 8.370 nan 0.000 0.510 261 D N -0.587 119.414 120.400 -0.664 0.000 2.488 261 D HA 0.158 4.840 4.640 0.069 0.000 0.238 261 D C 1.552 177.711 176.300 -0.236 0.000 1.138 261 D CA 1.208 55.003 54.000 -0.342 0.000 0.873 261 D CB 0.612 41.241 40.800 -0.284 0.000 1.183 261 D HN 0.264 nan 8.370 nan 0.000 0.458 262 G N 2.877 111.563 108.800 -0.190 0.000 2.184 262 G HA2 -0.282 3.719 3.960 0.069 0.000 0.264 262 G HA3 -0.282 3.719 3.960 0.069 0.000 0.264 262 G C 0.582 175.263 174.900 -0.366 0.000 0.975 262 G CA 0.989 45.941 45.100 -0.248 0.000 0.642 262 G HN 0.575 nan 8.290 nan 0.000 0.536 263 K N -1.095 119.085 120.400 -0.368 0.000 2.270 263 K HA 0.778 5.139 4.320 0.069 0.000 0.248 263 K C 1.066 177.386 176.600 -0.466 0.000 1.076 263 K CA -0.717 55.285 56.287 -0.475 0.000 0.957 263 K CB 0.615 32.883 32.500 -0.386 0.000 1.400 263 K HN 0.458 nan 8.250 nan 0.000 0.573 264 L N 0.153 121.101 121.223 -0.458 0.000 3.717 264 L HA -0.244 4.138 4.340 0.069 0.000 0.414 264 L C -0.666 175.908 176.870 -0.494 0.000 1.228 264 L CA 0.482 55.093 54.840 -0.382 0.000 0.918 264 L CB -1.616 40.338 42.059 -0.174 0.000 1.865 264 L HN 0.471 nan 8.230 nan 0.000 0.922 265 K N 1.287 121.207 120.400 -0.800 0.000 2.262 265 K HA 0.598 4.960 4.320 0.069 0.000 0.288 265 K C -0.081 176.083 176.600 -0.727 0.000 1.090 265 K CA 0.049 55.595 56.287 -1.235 0.000 0.918 265 K CB 0.732 31.900 32.500 -2.219 0.000 1.139 265 K HN 0.206 nan 8.250 nan 0.000 0.462 266 I N 1.634 122.097 120.570 -0.178 0.000 2.619 266 I HA 0.185 4.397 4.170 0.069 0.000 0.292 266 I C -0.403 176.006 176.117 0.486 0.000 1.100 266 I CA -0.706 60.649 61.300 0.092 0.000 1.043 266 I CB 2.602 40.452 38.000 -0.251 0.000 1.239 266 I HN 0.348 nan 8.210 nan 0.000 0.420 267 T N 6.600 121.451 114.554 0.494 0.000 2.779 267 T HA 0.606 4.997 4.350 0.069 0.000 0.280 267 T C -0.430 174.488 174.700 0.363 0.000 0.987 267 T CA -0.457 61.943 62.100 0.500 0.000 0.966 267 T CB 0.884 70.058 68.868 0.510 0.000 0.933 267 T HN 0.249 nan 8.240 nan 0.000 0.442 268 L N 5.329 126.736 121.223 0.307 0.000 2.298 268 L HA 0.622 5.003 4.340 0.069 0.000 0.284 268 L C -0.276 176.616 176.870 0.037 0.000 1.013 268 L CA -0.938 54.033 54.840 0.218 0.000 0.824 268 L CB 0.743 42.984 42.059 0.303 0.000 1.221 268 L HN 0.848 nan 8.230 nan 0.000 0.418 269 H N -0.591 118.370 119.070 -0.181 0.000 2.974 269 H HA 0.445 5.043 4.556 0.070 0.000 0.366 269 H C -0.340 174.741 175.328 -0.412 0.000 1.155 269 H CA -0.950 54.755 56.048 -0.572 0.000 1.186 269 H CB 0.908 29.886 29.762 -1.307 0.000 1.799 269 H HN 0.617 nan 8.280 nan 0.000 0.541 270 H N -0.466 118.364 119.070 -0.400 0.000 2.899 270 H HA -0.190 4.408 4.556 0.069 0.000 0.282 270 H C -0.565 174.505 175.328 -0.429 0.000 1.198 270 H CA 1.020 56.749 56.048 -0.532 0.000 1.140 270 H CB -1.336 27.665 29.762 -1.268 0.000 1.317 270 H HN 0.736 nan 8.280 nan 0.000 0.375 271 N N 1.006 119.603 118.700 -0.170 0.000 2.508 271 N HA 0.301 5.082 4.740 0.069 0.000 0.285 271 N C 0.293 175.703 175.510 -0.165 0.000 1.144 271 N CA -0.534 52.432 53.050 -0.140 0.000 0.978 271 N CB 1.508 39.952 38.487 -0.072 0.000 1.180 271 N HN 0.309 nan 8.380 nan 0.000 0.484 272 R N 1.616 122.012 120.500 -0.174 0.000 2.387 272 R HA 0.297 4.678 4.340 0.069 0.000 0.314 272 R C -1.403 174.835 176.300 -0.104 0.000 0.958 272 R CA -0.487 55.575 56.100 -0.063 0.000 0.846 272 R CB 0.543 30.792 30.300 -0.085 0.000 1.147 272 R HN 0.508 nan 8.270 nan 0.000 0.447 273 Y N 3.486 123.820 120.300 0.056 0.000 2.376 273 Y HA 0.301 4.887 4.550 0.060 0.000 0.326 273 Y C -0.142 175.850 175.900 0.153 0.000 0.970 273 Y CA -0.648 57.531 58.100 0.131 0.000 1.248 273 Y CB 1.476 39.925 38.460 -0.020 0.000 1.117 273 Y HN 0.351 nan 8.280 nan 0.000 0.476 274 K N 3.215 123.839 120.400 0.375 0.000 2.274 274 K HA 0.351 4.713 4.320 0.069 0.000 0.262 274 K C -0.354 176.391 176.600 0.242 0.000 0.961 274 K CA -0.496 55.970 56.287 0.299 0.000 0.833 274 K CB 0.582 33.306 32.500 0.373 0.000 1.102 274 K HN 0.695 nan 8.250 nan 0.000 0.436 275 N N 2.814 121.639 118.700 0.208 0.000 2.725 275 N HA -0.182 4.599 4.740 0.069 0.000 0.251 275 N C -1.070 174.501 175.510 0.101 0.000 1.031 275 N CA 0.841 54.004 53.050 0.188 0.000 0.720 275 N CB -0.847 37.758 38.487 0.197 0.000 0.930 275 N HN 0.480 nan 8.380 nan 0.000 0.543 276 I N 0.288 120.945 120.570 0.146 0.000 2.377 276 I HA 0.187 4.399 4.170 0.069 0.000 0.293 276 I C 1.864 177.983 176.117 0.004 0.000 0.987 276 I CA -0.559 60.782 61.300 0.069 0.000 1.185 276 I CB 1.690 39.777 38.000 0.144 0.000 1.341 276 I HN -0.201 nan 8.210 nan 0.000 0.455 277 V N 5.478 125.362 119.914 -0.051 0.000 2.323 277 V HA -0.108 4.054 4.120 0.069 0.000 0.244 277 V C 0.781 176.602 176.094 -0.455 0.000 1.041 277 V CA 1.415 63.623 62.300 -0.154 0.000 1.025 277 V CB -0.405 31.387 31.823 -0.052 0.000 0.656 277 V HN 0.934 nan 8.190 nan 0.000 0.451 278 Q N -1.778 117.745 119.800 -0.462 0.000 2.685 278 Q HA 0.555 4.937 4.340 0.069 0.000 0.301 278 Q C -0.950 174.668 176.000 -0.638 0.000 0.924 278 Q CA -1.101 54.199 55.803 -0.838 0.000 0.755 278 Q CB 1.390 29.697 28.738 -0.720 0.000 1.470 278 Q HN 0.162 nan 8.270 nan 0.000 0.434 279 R N -0.810 119.199 120.500 -0.817 0.000 2.983 279 R HA -0.080 4.301 4.340 0.069 0.000 0.272 279 R C -1.076 175.044 176.300 -0.300 0.000 0.926 279 R CA 0.733 56.647 56.100 -0.309 0.000 0.667 279 R CB -2.030 28.151 30.300 -0.198 0.000 1.540 279 R HN 0.758 nan 8.270 nan 0.000 0.467 280 A N 0.969 123.635 122.820 -0.256 0.000 3.308 280 A HA 0.424 4.785 4.320 0.069 0.000 0.275 280 A C -2.373 175.157 177.584 -0.090 0.000 0.950 280 A CA -0.852 50.988 52.037 -0.329 0.000 0.987 280 A CB 0.724 19.424 19.000 -0.499 0.000 1.146 280 A HN 0.226 nan 8.150 nan 0.000 0.488 281 P HA 0.454 nan 4.420 nan 0.000 0.288 281 P C -0.967 176.277 177.300 -0.092 0.000 1.300 281 P CA -0.805 62.114 63.100 -0.302 0.000 0.910 281 P CB 1.568 32.858 31.700 -0.683 0.000 1.256 282 R N 0.813 121.225 120.500 -0.146 0.000 2.229 282 R HA 0.516 4.898 4.340 0.069 0.000 0.328 282 R C -1.288 174.984 176.300 -0.046 0.000 1.009 282 R CA -0.520 55.596 56.100 0.027 0.000 0.864 282 R CB 0.499 30.814 30.300 0.025 0.000 1.085 282 R HN 0.271 nan 8.270 nan 0.000 0.453 283 V N 5.411 125.351 119.914 0.044 0.000 2.604 283 V HA 0.517 4.678 4.120 0.069 0.000 0.305 283 V C -0.217 175.890 176.094 0.021 0.000 1.043 283 V CA -0.885 61.461 62.300 0.077 0.000 0.888 283 V CB 1.997 33.904 31.823 0.140 0.000 0.995 283 V HN 0.784 nan 8.190 nan 0.000 0.429 284 R N 2.881 123.387 120.500 0.009 0.000 2.562 284 R HA 0.648 5.030 4.340 0.069 0.000 0.298 284 R C -0.146 176.148 176.300 -0.010 0.000 0.961 284 R CA -0.611 55.396 56.100 -0.156 0.000 0.881 284 R CB 1.213 31.410 30.300 -0.172 0.000 1.159 284 R HN 0.619 nan 8.270 nan 0.000 0.450 285 F N -0.795 119.156 119.950 0.001 0.000 2.574 285 F HA -0.285 4.284 4.527 0.070 0.000 0.630 285 F C 1.207 176.963 175.800 -0.073 0.000 0.496 285 F CA 1.775 59.752 58.000 -0.039 0.000 0.836 285 F CB -1.591 37.368 39.000 -0.067 0.000 1.679 285 F HN 0.744 nan 8.300 nan 0.000 0.260 286 G N 0.450 109.314 108.800 0.106 0.000 2.503 286 G HA2 0.455 4.457 3.960 0.069 0.000 0.257 286 G HA3 0.455 4.457 3.960 0.069 0.000 0.257 286 G C -0.338 174.510 174.900 -0.086 0.000 1.214 286 G CA -0.437 44.635 45.100 -0.046 0.000 0.839 286 G HN 0.298 nan 8.290 nan 0.000 0.559 287 Q N 0.109 119.705 119.800 -0.340 0.000 2.402 287 Q HA 0.317 4.698 4.340 0.069 0.000 0.238 287 Q C -0.621 175.323 176.000 -0.094 0.000 1.126 287 Q CA -0.174 55.296 55.803 -0.555 0.000 0.904 287 Q CB 1.279 29.090 28.738 -1.545 0.000 1.357 287 Q HN 0.200 nan 8.270 nan 0.000 0.491 288 V N 2.870 123.024 119.914 0.399 0.000 2.378 288 V HA 0.153 4.315 4.120 0.069 0.000 0.288 288 V C -0.371 176.185 176.094 0.770 0.000 1.016 288 V CA -0.732 61.878 62.300 0.517 0.000 0.840 288 V CB 1.197 33.255 31.823 0.391 0.000 0.994 288 V HN 0.719 nan 8.190 nan 0.000 0.431 289 H N 4.205 123.702 119.070 0.711 0.000 2.668 289 H HA 0.563 5.161 4.556 0.069 0.000 0.303 289 H C -1.111 174.464 175.328 0.413 0.000 1.074 289 H CA -0.569 55.797 56.048 0.531 0.000 1.406 289 H CB 1.350 31.386 29.762 0.456 0.000 1.442 289 H HN 0.468 nan 8.280 nan 0.000 0.482 290 V N 7.944 128.102 119.914 0.407 0.000 2.326 290 V HA 0.172 4.334 4.120 0.069 0.000 0.281 290 V C -1.124 175.079 176.094 0.180 0.000 1.015 290 V CA -0.594 61.809 62.300 0.172 0.000 0.823 290 V CB 0.249 32.035 31.823 -0.063 0.000 1.009 290 V HN 0.677 nan 8.190 nan 0.000 0.436 291 Y N 1.668 121.940 120.300 -0.047 0.000 2.504 291 Y HA 0.540 5.133 4.550 0.071 0.000 0.344 291 Y C 0.094 175.957 175.900 -0.062 0.000 1.023 291 Y CA -1.389 56.678 58.100 -0.056 0.000 1.020 291 Y CB 1.246 39.576 38.460 -0.216 0.000 1.282 291 Y HN 0.600 nan 8.280 nan 0.000 0.454 292 N N 1.747 120.479 118.700 0.054 0.000 2.725 292 N HA -0.256 4.525 4.740 0.069 0.000 0.249 292 N C -1.163 174.207 175.510 -0.233 0.000 1.103 292 N CA 0.614 53.561 53.050 -0.172 0.000 0.707 292 N CB -0.611 37.532 38.487 -0.572 0.000 1.043 292 N HN 0.713 nan 8.380 nan 0.000 0.553 293 N N 0.298 119.018 118.700 0.033 0.000 2.489 293 N HA 0.292 5.073 4.740 0.069 0.000 0.284 293 N C -0.938 174.678 175.510 0.178 0.000 1.158 293 N CA -0.024 53.063 53.050 0.062 0.000 0.965 293 N CB 1.068 39.642 38.487 0.145 0.000 1.195 293 N HN 0.145 nan 8.380 nan 0.000 0.506 294 Y N 1.280 121.520 120.300 -0.101 0.000 2.376 294 Y HA 0.401 4.998 4.550 0.077 0.000 0.340 294 Y C -1.545 174.302 175.900 -0.087 0.000 0.965 294 Y CA -0.885 57.220 58.100 0.008 0.000 1.078 294 Y CB 0.618 39.086 38.460 0.013 0.000 1.193 294 Y HN 0.382 nan 8.280 nan 0.000 0.452 295 Y N 3.793 123.852 120.300 -0.401 0.000 2.376 295 Y HA 0.500 5.086 4.550 0.060 0.000 0.340 295 Y C -0.758 174.770 175.900 -0.619 0.000 0.965 295 Y CA -1.089 56.842 58.100 -0.282 0.000 1.078 295 Y CB 1.865 40.239 38.460 -0.143 0.000 1.193 295 Y HN 0.574 nan 8.280 nan 0.000 0.452 296 E N 1.301 121.357 120.200 -0.240 0.000 2.321 296 E HA 0.857 5.249 4.350 0.069 0.000 0.278 296 E C -0.739 175.857 176.600 -0.007 0.000 0.902 296 E CA -1.188 55.082 56.400 -0.217 0.000 0.758 296 E CB 2.570 32.156 29.700 -0.190 0.000 1.213 296 E HN 0.793 nan 8.360 nan 0.000 0.426 297 G N 0.565 109.347 108.800 -0.031 0.000 2.428 297 G HA2 0.489 4.490 3.960 0.069 0.000 0.304 297 G HA3 0.489 4.490 3.960 0.069 0.000 0.304 297 G C -1.550 173.361 174.900 0.019 0.000 1.303 297 G CA -0.277 44.866 45.100 0.071 0.000 0.825 297 G HN 0.610 nan 8.290 nan 0.000 0.484 298 S N -1.515 114.242 115.700 0.094 0.000 2.548 298 S HA 0.545 5.057 4.470 0.069 0.000 0.276 298 S C 1.180 175.854 174.600 0.123 0.000 1.129 298 S CA 0.746 58.985 58.200 0.064 0.000 0.931 298 S CB 1.471 64.709 63.200 0.064 0.000 1.068 298 S HN 1.619 nan 8.310 nan 0.000 0.480 299 T N 0.755 115.370 114.554 0.102 0.000 3.072 299 T HA -0.009 4.383 4.350 0.069 0.000 0.266 299 T C 1.299 176.054 174.700 0.091 0.000 1.127 299 T CA 1.186 63.367 62.100 0.135 0.000 1.107 299 T CB -0.410 68.527 68.868 0.114 0.000 0.910 299 T HN 0.713 nan 8.240 nan 0.000 0.513 300 S N 0.253 115.994 115.700 0.068 0.000 2.554 300 S HA 0.332 4.844 4.470 0.069 0.000 0.226 300 S C 0.747 175.378 174.600 0.051 0.000 0.980 300 S CA -0.410 57.821 58.200 0.051 0.000 0.939 300 S CB -0.056 63.166 63.200 0.037 0.000 0.832 300 S HN 0.450 nan 8.310 nan 0.000 0.486 301 S N 2.276 118.017 115.700 0.068 0.000 2.560 301 S HA 0.165 4.677 4.470 0.069 0.000 0.284 301 S C 1.454 176.081 174.600 0.044 0.000 1.327 301 S CA 0.174 58.415 58.200 0.068 0.000 1.055 301 S CB 0.693 63.955 63.200 0.104 0.000 0.868 301 S HN 0.588 nan 8.310 nan 0.000 0.506 302 S N 3.622 119.338 115.700 0.026 0.000 2.414 302 S HA -0.027 4.485 4.470 0.069 0.000 0.227 302 S C 1.831 176.406 174.600 -0.042 0.000 1.022 302 S CA 0.885 59.084 58.200 -0.002 0.000 0.958 302 S CB -0.526 62.671 63.200 -0.005 0.000 0.797 302 S HN 0.609 nan 8.310 nan 0.000 0.493 303 S N 0.211 115.883 115.700 -0.046 0.000 2.341 303 S HA 0.224 4.735 4.470 0.069 0.000 0.216 303 S C -0.251 174.148 174.600 -0.335 0.000 1.034 303 S CA 0.512 58.596 58.200 -0.192 0.000 0.964 303 S CB -0.279 62.853 63.200 -0.114 0.000 0.882 303 S HN 0.620 nan 8.310 nan 0.000 0.469 304 Y N 1.688 122.016 120.300 0.047 0.000 2.535 304 Y HA 0.371 4.860 4.550 -0.103 0.000 0.351 304 Y C -2.800 173.134 175.900 0.057 0.000 1.050 304 Y CA -2.811 55.313 58.100 0.040 0.000 1.168 304 Y CB 0.829 39.322 38.460 0.055 0.000 1.116 304 Y HN 0.132 nan 8.280 nan 0.000 0.654 305 P HA 0.052 nan 4.420 nan 0.000 0.280 305 P C -0.148 177.240 177.300 0.146 0.000 1.244 305 P CA -0.185 63.003 63.100 0.146 0.000 0.784 305 P CB 1.023 32.780 31.700 0.094 0.000 0.913 306 F N 2.905 122.877 119.950 0.037 0.000 2.602 306 F HA 0.029 4.616 4.527 0.100 0.000 0.385 306 F C 1.515 177.312 175.800 -0.006 0.000 1.063 306 F CA 1.025 59.025 58.000 0.000 0.000 1.233 306 F CB 0.724 39.714 39.000 -0.016 0.000 1.067 306 F HN 0.295 nan 8.300 nan 0.000 0.564 307 S N 4.755 120.032 115.700 -0.704 0.000 2.811 307 S HA 0.239 4.750 4.470 0.069 0.000 0.237 307 S C -0.858 173.412 174.600 -0.550 0.000 1.038 307 S CA 0.486 58.447 58.200 -0.398 0.000 0.881 307 S CB -0.061 63.003 63.200 -0.227 0.000 0.815 307 S HN 0.731 nan 8.310 nan 0.000 0.582 308 Y N -2.080 117.561 120.300 -1.099 0.000 2.677 308 Y HA 0.802 5.413 4.550 0.101 0.000 0.334 308 Y C 0.187 175.681 175.900 -0.677 0.000 1.196 308 Y CA -0.741 56.922 58.100 -0.728 0.000 1.059 308 Y CB 0.685 38.970 38.460 -0.292 0.000 1.315 308 Y HN 0.005 nan 8.280 nan 0.000 0.455 309 A N 0.534 123.244 122.820 -0.183 0.000 1.982 309 A HA 0.316 4.678 4.320 0.069 0.000 0.217 309 A C -0.359 177.198 177.584 -0.046 0.000 1.457 309 A CA 0.276 52.094 52.037 -0.364 0.000 0.654 309 A CB -0.175 18.264 19.000 -0.934 0.000 1.150 309 A HN 0.631 nan 8.150 nan 0.000 0.509 310 W N 0.387 121.731 121.300 0.074 0.000 2.390 310 W HA 0.605 5.306 4.660 0.069 0.000 0.312 310 W C 0.208 176.844 176.519 0.194 0.000 1.123 310 W CA -1.283 56.117 57.345 0.092 0.000 1.202 310 W CB 0.230 29.695 29.460 0.009 0.000 1.251 310 W HN 0.407 nan 8.180 nan 0.000 0.511 311 G N 4.226 113.317 108.800 0.485 0.000 2.329 311 G HA2 0.463 4.464 3.960 0.069 0.000 0.309 311 G HA3 0.463 4.464 3.960 0.069 0.000 0.309 311 G C -0.609 174.446 174.900 0.257 0.000 1.110 311 G CA -0.601 44.713 45.100 0.357 0.000 0.923 311 G HN 0.277 nan 8.290 nan 0.000 0.430 312 I N 3.771 124.422 120.570 0.135 0.000 2.241 312 I HA 0.246 4.458 4.170 0.069 0.000 0.294 312 I C 1.158 177.370 176.117 0.159 0.000 1.145 312 I CA -0.731 60.633 61.300 0.108 0.000 1.261 312 I CB 0.011 38.027 38.000 0.026 0.000 1.475 312 I HN 0.392 nan 8.210 nan 0.000 0.533 313 G N 4.666 113.558 108.800 0.154 0.000 2.532 313 G HA2 0.240 4.241 3.960 0.069 0.000 0.291 313 G HA3 0.240 4.241 3.960 0.069 0.000 0.291 313 G C -0.098 174.759 174.900 -0.070 0.000 1.349 313 G CA -0.774 44.380 45.100 0.089 0.000 1.038 313 G HN 0.541 nan 8.290 nan 0.000 0.518 314 K N -0.175 120.112 120.400 -0.189 0.000 2.437 314 K HA 0.085 4.447 4.320 0.069 0.000 0.277 314 K C 0.833 177.132 176.600 -0.501 0.000 1.073 314 K CA 1.167 57.260 56.287 -0.323 0.000 1.105 314 K CB -0.158 32.090 32.500 -0.420 0.000 0.881 314 K HN 0.617 nan 8.250 nan 0.000 0.475 315 S N 2.003 117.543 115.700 -0.267 0.000 3.476 315 S HA -0.182 4.329 4.470 0.069 0.000 0.309 315 S C -0.079 174.458 174.600 -0.105 0.000 1.222 315 S CA 0.834 58.931 58.200 -0.172 0.000 0.922 315 S CB -1.497 61.604 63.200 -0.165 0.000 1.023 315 S HN 0.925 nan 8.310 nan 0.000 0.591 316 S N 0.771 116.417 115.700 -0.090 0.000 2.579 316 S HA 0.498 5.010 4.470 0.069 0.000 0.275 316 S C 0.093 174.749 174.600 0.094 0.000 1.345 316 S CA -0.371 57.835 58.200 0.010 0.000 1.031 316 S CB 0.892 64.114 63.200 0.037 0.000 0.892 316 S HN 0.326 nan 8.310 nan 0.000 0.529 317 K N 1.772 122.266 120.400 0.157 0.000 3.237 317 K HA 0.370 4.731 4.320 0.069 0.000 0.197 317 K C -0.597 176.291 176.600 0.480 0.000 1.133 317 K CA -0.172 56.293 56.287 0.297 0.000 0.944 317 K CB 0.062 32.709 32.500 0.245 0.000 0.952 317 K HN 0.662 nan 8.250 nan 0.000 0.515 318 I N 1.355 122.114 120.570 0.315 0.000 2.618 318 I HA -0.062 4.149 4.170 0.069 0.000 0.284 318 I C -0.068 176.227 176.117 0.298 0.000 1.146 318 I CA -0.063 61.406 61.300 0.281 0.000 1.425 318 I CB 0.118 38.160 38.000 0.069 0.000 1.383 318 I HN 0.209 nan 8.210 nan 0.000 0.562 319 Y N 6.908 127.318 120.300 0.184 0.000 2.464 319 Y HA 0.609 5.200 4.550 0.068 0.000 0.326 319 Y C -0.061 175.871 175.900 0.054 0.000 0.969 319 Y CA -0.788 57.305 58.100 -0.013 0.000 1.270 319 Y CB 0.941 39.090 38.460 -0.517 0.000 1.103 319 Y HN 0.596 nan 8.280 nan 0.000 0.491 320 A N 5.816 128.602 122.820 -0.058 0.000 2.276 320 A HA 0.583 4.945 4.320 0.069 0.000 0.316 320 A C -0.909 176.709 177.584 0.057 0.000 1.229 320 A CA -0.598 51.358 52.037 -0.136 0.000 0.851 320 A CB 0.847 19.454 19.000 -0.654 0.000 1.165 320 A HN 0.745 nan 8.150 nan 0.000 0.513 321 Q N 2.594 122.509 119.800 0.192 0.000 2.274 321 Q HA 0.360 4.742 4.340 0.069 0.000 0.268 321 Q C -0.982 175.152 176.000 0.223 0.000 1.015 321 Q CA -0.631 55.300 55.803 0.213 0.000 0.775 321 Q CB 0.768 29.676 28.738 0.285 0.000 1.256 321 Q HN 0.774 nan 8.270 nan 0.000 0.442 322 N N 2.279 121.087 118.700 0.181 0.000 2.714 322 N HA -0.186 4.596 4.740 0.069 0.000 0.253 322 N C -1.502 174.140 175.510 0.221 0.000 1.024 322 N CA 1.008 54.164 53.050 0.177 0.000 0.726 322 N CB -1.051 37.524 38.487 0.146 0.000 0.908 322 N HN 0.624 nan 8.380 nan 0.000 0.542 323 N N -0.417 118.462 118.700 0.298 0.000 2.472 323 N HA 0.572 5.354 4.740 0.069 0.000 0.289 323 N C -0.278 175.434 175.510 0.336 0.000 1.156 323 N CA -0.332 52.960 53.050 0.403 0.000 0.940 323 N CB 1.895 40.786 38.487 0.673 0.000 1.200 323 N HN -0.099 nan 8.380 nan 0.000 0.511 324 V N 2.229 122.378 119.914 0.392 0.000 2.577 324 V HA 0.499 4.661 4.120 0.069 0.000 0.303 324 V C -0.238 176.038 176.094 0.302 0.000 1.042 324 V CA -0.620 61.873 62.300 0.323 0.000 0.872 324 V CB 1.680 33.734 31.823 0.385 0.000 0.998 324 V HN 0.492 nan 8.190 nan 0.000 0.423 325 I N 3.601 124.224 120.570 0.088 0.000 2.436 325 I HA 0.510 4.722 4.170 0.069 0.000 0.289 325 I C -1.111 174.935 176.117 -0.117 0.000 1.010 325 I CA -0.392 60.854 61.300 -0.090 0.000 1.098 325 I CB 2.187 40.012 38.000 -0.291 0.000 1.266 325 I HN 0.475 nan 8.210 nan 0.000 0.434 326 D N 6.197 126.483 120.400 -0.189 0.000 2.438 326 D HA 0.396 5.077 4.640 0.069 0.000 0.257 326 D C -0.955 175.217 176.300 -0.213 0.000 1.148 326 D CA 0.055 53.984 54.000 -0.118 0.000 0.902 326 D CB 1.931 42.749 40.800 0.030 0.000 1.062 326 D HN 0.041 nan 8.370 nan 0.000 0.518 327 V N 3.815 123.566 119.914 -0.271 0.000 2.445 327 V HA 0.307 4.469 4.120 0.069 0.000 0.283 327 V C -2.316 173.660 176.094 -0.197 0.000 1.014 327 V CA -1.734 60.374 62.300 -0.320 0.000 0.852 327 V CB 1.984 33.382 31.823 -0.709 0.000 1.021 327 V HN 0.203 nan 8.190 nan 0.000 0.435 328 P HA 0.217 nan 4.420 nan 0.000 0.265 328 P C 1.152 178.413 177.300 -0.064 0.000 1.193 328 P CA 1.512 64.571 63.100 -0.067 0.000 0.765 328 P CB 0.759 32.439 31.700 -0.033 0.000 0.823 329 G N 1.380 110.148 108.800 -0.053 0.000 2.212 329 G HA2 -0.286 3.715 3.960 0.069 0.000 0.266 329 G HA3 -0.286 3.715 3.960 0.069 0.000 0.266 329 G C -0.008 174.862 174.900 -0.050 0.000 0.978 329 G CA 0.013 45.089 45.100 -0.041 0.000 0.632 329 G HN 0.583 nan 8.290 nan 0.000 0.537 330 L N 2.534 123.706 121.223 -0.084 0.000 2.426 330 L HA 0.643 5.025 4.340 0.069 0.000 0.271 330 L C 1.130 177.953 176.870 -0.077 0.000 1.169 330 L CA 0.326 55.114 54.840 -0.087 0.000 0.836 330 L CB 1.010 42.962 42.059 -0.178 0.000 1.112 330 L HN 0.615 nan 8.230 nan 0.000 0.465 331 S N 3.504 119.171 115.700 -0.055 0.000 2.617 331 S HA 0.519 5.030 4.470 0.069 0.000 0.269 331 S C 1.224 175.780 174.600 -0.073 0.000 1.292 331 S CA -0.255 57.911 58.200 -0.055 0.000 1.010 331 S CB 1.186 64.361 63.200 -0.041 0.000 0.944 331 S HN 0.925 nan 8.310 nan 0.000 0.536 332 A N 2.113 124.890 122.820 -0.071 0.000 1.908 332 A HA 0.057 4.418 4.320 0.069 0.000 0.218 332 A C 2.411 179.945 177.584 -0.084 0.000 1.181 332 A CA 2.004 53.991 52.037 -0.083 0.000 0.627 332 A CB -1.737 17.225 19.000 -0.064 0.000 0.818 332 A HN 1.411 nan 8.150 nan 0.000 0.445 333 A N -0.778 122.002 122.820 -0.067 0.000 1.940 333 A HA -0.143 4.219 4.320 0.069 0.000 0.219 333 A C 1.916 179.454 177.584 -0.076 0.000 1.176 333 A CA 1.776 53.772 52.037 -0.068 0.000 0.631 333 A CB -0.271 18.693 19.000 -0.060 0.000 0.814 333 A HN 0.328 nan 8.150 nan 0.000 0.446 334 K N 0.168 120.534 120.400 -0.056 0.000 2.444 334 K HA -0.000 4.361 4.320 0.069 0.000 0.193 334 K C 1.753 178.365 176.600 0.019 0.000 1.024 334 K CA 1.111 57.384 56.287 -0.023 0.000 1.077 334 K CB -0.553 31.954 32.500 0.011 0.000 0.833 334 K HN 0.755 nan 8.250 nan 0.000 0.517 335 T N -0.694 113.822 114.554 -0.063 0.000 2.929 335 T HA -0.036 4.356 4.350 0.069 0.000 0.271 335 T C 1.331 175.941 174.700 -0.150 0.000 1.085 335 T CA 0.425 62.451 62.100 -0.124 0.000 1.125 335 T CB -0.505 68.155 68.868 -0.347 0.000 0.874 335 T HN 0.313 nan 8.240 nan 0.000 0.494 336 I N -2.284 118.212 120.570 -0.123 0.000 2.957 336 I HA 0.797 5.008 4.170 0.069 0.000 0.310 336 I C -0.893 175.065 176.117 -0.266 0.000 1.063 336 I CA -1.399 59.834 61.300 -0.111 0.000 1.033 336 I CB 2.490 40.475 38.000 -0.024 0.000 1.230 336 I HN -0.063 nan 8.210 nan 0.000 0.447 337 S N 2.657 118.014 115.700 -0.572 0.000 2.532 337 S HA 0.682 5.194 4.470 0.069 0.000 0.299 337 S C -0.925 173.131 174.600 -0.907 0.000 1.105 337 S CA -0.482 57.180 58.200 -0.898 0.000 1.018 337 S CB 1.504 63.807 63.200 -1.495 0.000 1.021 337 S HN 0.501 nan 8.310 nan 0.000 0.483 338 V N 5.959 125.417 119.914 -0.760 0.000 2.398 338 V HA 0.590 4.751 4.120 0.069 0.000 0.286 338 V C -0.841 174.852 176.094 -0.669 0.000 1.026 338 V CA -0.468 61.504 62.300 -0.547 0.000 0.868 338 V CB 0.605 32.265 31.823 -0.271 0.000 0.982 338 V HN 0.800 nan 8.190 nan 0.000 0.443 339 F N 1.458 121.330 119.950 -0.131 0.000 2.541 339 F HA 0.533 5.095 4.527 0.058 0.000 0.331 339 F C 0.938 176.681 175.800 -0.094 0.000 1.057 339 F CA -0.830 57.101 58.000 -0.114 0.000 0.975 339 F CB 1.578 40.508 39.000 -0.117 0.000 1.246 339 F HN 0.532 nan 8.300 nan 0.000 0.484 340 S N 0.370 116.139 115.700 0.114 0.000 2.563 340 S HA 0.350 4.862 4.470 0.069 0.000 0.294 340 S C 1.002 175.605 174.600 0.004 0.000 1.279 340 S CA 0.130 58.349 58.200 0.032 0.000 1.069 340 S CB 0.172 63.385 63.200 0.021 0.000 0.828 340 S HN 1.669 nan 8.310 nan 0.000 0.497 341 G N 2.380 111.169 108.800 -0.018 0.000 2.199 341 G HA2 -0.114 3.888 3.960 0.069 0.000 0.254 341 G HA3 -0.114 3.888 3.960 0.069 0.000 0.254 341 G C 0.423 175.293 174.900 -0.049 0.000 0.982 341 G CA -0.087 44.988 45.100 -0.041 0.000 0.632 341 G HN 1.595 nan 8.290 nan 0.000 0.529 342 G N -0.032 108.751 108.800 -0.028 0.000 2.320 342 G HA2 0.613 4.615 3.960 0.069 0.000 0.300 342 G HA3 0.613 4.615 3.960 0.069 0.000 0.300 342 G C 0.749 175.638 174.900 -0.018 0.000 1.126 342 G CA 0.963 46.051 45.100 -0.020 0.000 0.896 342 G HN 1.265 nan 8.290 nan 0.000 0.436 343 T N -1.609 112.943 114.554 -0.003 0.000 3.130 343 T HA 0.602 4.994 4.350 0.069 0.000 0.288 343 T C 0.400 175.110 174.700 0.017 0.000 0.936 343 T CA 0.566 62.667 62.100 0.001 0.000 0.897 343 T CB 0.424 69.295 68.868 0.004 0.000 1.178 343 T HN 1.252 nan 8.240 nan 0.000 0.543 344 A N 1.098 123.939 122.820 0.035 0.000 2.520 344 A HA 0.846 5.207 4.320 0.069 0.000 0.298 344 A C -1.921 175.708 177.584 0.075 0.000 1.051 344 A CA -0.836 51.236 52.037 0.058 0.000 0.690 344 A CB 1.912 20.963 19.000 0.086 0.000 1.281 344 A HN 0.680 nan 8.150 nan 0.000 0.402 345 L N 1.668 122.931 121.223 0.068 0.000 2.639 345 L HA 0.491 4.872 4.340 0.069 0.000 0.264 345 L C -1.688 175.201 176.870 0.032 0.000 0.948 345 L CA -0.201 54.681 54.840 0.070 0.000 0.912 345 L CB 1.393 43.493 42.059 0.069 0.000 1.294 345 L HN 0.771 nan 8.230 nan 0.000 0.412 346 Y N 4.462 124.692 120.300 -0.118 0.000 2.335 346 Y HA 0.568 5.159 4.550 0.068 0.000 0.331 346 Y C -0.637 175.082 175.900 -0.302 0.000 1.094 346 Y CA 0.338 58.270 58.100 -0.281 0.000 1.253 346 Y CB 0.836 38.962 38.460 -0.558 0.000 1.203 346 Y HN 0.717 nan 8.280 nan 0.000 0.508 347 D N 4.554 124.625 120.400 -0.548 0.000 2.479 347 D HA 0.197 4.878 4.640 0.069 0.000 0.246 347 D C -1.772 174.302 176.300 -0.376 0.000 1.336 347 D CA -0.145 53.695 54.000 -0.265 0.000 0.967 347 D CB 1.504 42.252 40.800 -0.087 0.000 1.275 347 D HN 0.455 nan 8.370 nan 0.000 0.577 348 S N 1.914 117.476 115.700 -0.231 0.000 2.571 348 S HA 0.611 5.123 4.470 0.069 0.000 0.284 348 S C 0.743 175.344 174.600 0.000 0.000 1.128 348 S CA 0.448 58.550 58.200 -0.162 0.000 0.970 348 S CB 1.040 64.157 63.200 -0.138 0.000 1.039 348 S HN 0.893 nan 8.310 nan 0.000 0.485 349 G N 3.014 111.819 108.800 0.009 0.000 2.148 349 G HA2 -0.226 3.775 3.960 0.069 0.000 0.254 349 G HA3 -0.226 3.775 3.960 0.069 0.000 0.254 349 G C 0.161 175.113 174.900 0.088 0.000 0.981 349 G CA 0.363 45.495 45.100 0.052 0.000 0.670 349 G HN 0.995 nan 8.290 nan 0.000 0.528 350 T N 1.163 115.775 114.554 0.097 0.000 2.888 350 T HA 0.485 4.877 4.350 0.069 0.000 0.301 350 T C 0.616 175.357 174.700 0.067 0.000 1.001 350 T CA 0.234 62.410 62.100 0.127 0.000 1.147 350 T CB 1.280 70.232 68.868 0.139 0.000 0.931 350 T HN 0.323 nan 8.240 nan 0.000 0.541 351 L N 3.837 125.105 121.223 0.075 0.000 2.307 351 L HA 0.599 4.981 4.340 0.069 0.000 0.284 351 L C -0.623 176.254 176.870 0.013 0.000 1.023 351 L CA -1.075 53.793 54.840 0.047 0.000 0.810 351 L CB 1.549 43.653 42.059 0.075 0.000 1.231 351 L HN 0.407 nan 8.230 nan 0.000 0.423 352 L N 4.849 126.059 121.223 -0.022 0.000 2.343 352 L HA 0.494 4.876 4.340 0.069 0.000 0.278 352 L C -0.082 176.762 176.870 -0.043 0.000 0.996 352 L CA -0.011 54.789 54.840 -0.066 0.000 0.831 352 L CB 0.974 42.971 42.059 -0.103 0.000 1.232 352 L HN 0.577 nan 8.230 nan 0.000 0.413 353 N N 4.189 122.868 118.700 -0.034 0.000 2.721 353 N HA -0.212 4.570 4.740 0.069 0.000 0.249 353 N C 0.953 176.466 175.510 0.006 0.000 1.072 353 N CA 1.438 54.479 53.050 -0.015 0.000 0.710 353 N CB -1.392 37.071 38.487 -0.040 0.000 0.993 353 N HN 1.309 nan 8.380 nan 0.000 0.547 354 G N -2.978 105.836 108.800 0.023 0.000 2.176 354 G HA2 -0.291 3.711 3.960 0.069 0.000 0.253 354 G HA3 -0.291 3.711 3.960 0.069 0.000 0.253 354 G C 0.106 175.016 174.900 0.016 0.000 0.979 354 G CA 0.616 45.731 45.100 0.026 0.000 0.641 354 G HN 0.554 nan 8.290 nan 0.000 0.530 355 T N 1.239 115.797 114.554 0.006 0.000 2.829 355 T HA 0.563 4.954 4.350 0.069 0.000 0.280 355 T C 0.098 174.797 174.700 -0.001 0.000 0.999 355 T CA -0.454 61.646 62.100 -0.001 0.000 0.983 355 T CB 1.740 70.602 68.868 -0.010 0.000 0.968 355 T HN 0.356 nan 8.240 nan 0.000 0.446 356 Q N 2.405 122.206 119.800 0.002 0.000 2.313 356 Q HA 0.515 4.896 4.340 0.069 0.000 0.266 356 Q C 0.048 176.041 176.000 -0.011 0.000 0.989 356 Q CA -0.063 55.741 55.803 0.002 0.000 0.890 356 Q CB 0.488 29.229 28.738 0.004 0.000 1.200 356 Q HN 0.646 nan 8.270 nan 0.000 0.396 357 I N -1.375 119.187 120.570 -0.014 0.000 3.174 357 I HA 0.578 4.789 4.170 0.069 0.000 0.313 357 I C -0.940 175.163 176.117 -0.024 0.000 1.155 357 I CA -1.114 60.171 61.300 -0.026 0.000 0.977 357 I CB 2.406 40.381 38.000 -0.043 0.000 1.248 357 I HN 0.355 nan 8.210 nan 0.000 0.453 358 N N 1.850 120.531 118.700 -0.032 0.000 2.664 358 N HA 0.398 5.179 4.740 0.069 0.000 0.257 358 N C 0.398 175.893 175.510 -0.025 0.000 1.108 358 N CA 0.021 53.053 53.050 -0.031 0.000 0.822 358 N CB 2.045 40.501 38.487 -0.052 0.000 1.199 358 N HN 0.916 nan 8.380 nan 0.000 0.529 359 A N 1.962 124.778 122.820 -0.006 0.000 1.908 359 A HA -0.160 4.201 4.320 0.069 0.000 0.218 359 A C 2.191 179.777 177.584 0.004 0.000 1.181 359 A CA 2.078 54.108 52.037 -0.011 0.000 0.627 359 A CB -0.391 18.607 19.000 -0.002 0.000 0.818 359 A HN 0.598 nan 8.150 nan 0.000 0.445 360 S N -0.415 115.299 115.700 0.023 0.000 2.353 360 S HA -0.095 4.417 4.470 0.069 0.000 0.222 360 S C 2.226 176.811 174.600 -0.024 0.000 1.035 360 S CA 1.835 60.037 58.200 0.003 0.000 1.025 360 S CB -0.562 62.625 63.200 -0.021 0.000 0.902 360 S HN 0.900 nan 8.310 nan 0.000 0.440 361 A N 1.221 124.018 122.820 -0.038 0.000 1.933 361 A HA 0.181 4.543 4.320 0.069 0.000 0.218 361 A C 2.410 179.972 177.584 -0.037 0.000 1.175 361 A CA 1.890 53.903 52.037 -0.041 0.000 0.628 361 A CB -1.286 17.685 19.000 -0.048 0.000 0.814 361 A HN 0.808 nan 8.150 nan 0.000 0.444 362 A N -0.544 122.253 122.820 -0.037 0.000 2.067 362 A HA -0.089 4.272 4.320 0.069 0.000 0.219 362 A C 1.668 179.226 177.584 -0.044 0.000 1.158 362 A CA 1.308 53.321 52.037 -0.040 0.000 0.661 362 A CB -0.365 18.609 19.000 -0.044 0.000 0.801 362 A HN 0.561 nan 8.150 nan 0.000 0.452 363 N N -1.022 117.652 118.700 -0.044 0.000 2.230 363 N HA 0.158 4.940 4.740 0.069 0.000 0.202 363 N C 0.938 176.421 175.510 -0.046 0.000 1.119 363 N CA 0.775 53.793 53.050 -0.053 0.000 0.851 363 N CB 0.628 39.078 38.487 -0.062 0.000 0.990 363 N HN 0.549 nan 8.380 nan 0.000 0.497 364 G N 1.315 110.092 108.800 -0.037 0.000 2.153 364 G HA2 -0.266 3.735 3.960 0.069 0.000 0.252 364 G HA3 -0.266 3.735 3.960 0.069 0.000 0.252 364 G C 0.051 174.935 174.900 -0.025 0.000 0.994 364 G CA 0.132 45.213 45.100 -0.031 0.000 0.698 364 G HN 0.236 nan 8.290 nan 0.000 0.521 365 L N 0.638 121.847 121.223 -0.023 0.000 2.421 365 L HA 0.577 4.958 4.340 0.069 0.000 0.263 365 L C 1.436 178.301 176.870 -0.007 0.000 1.122 365 L CA -0.264 54.569 54.840 -0.012 0.000 0.804 365 L CB 1.329 43.386 42.059 -0.005 0.000 1.150 365 L HN 0.237 nan 8.230 nan 0.000 0.457 366 S N 0.220 115.923 115.700 0.006 0.000 2.558 366 S HA -0.017 4.494 4.470 0.069 0.000 0.288 366 S C 1.135 175.740 174.600 0.009 0.000 1.318 366 S CA -0.163 58.045 58.200 0.013 0.000 1.056 366 S CB 0.693 63.913 63.200 0.032 0.000 0.853 366 S HN 0.726 nan 8.310 nan 0.000 0.505 367 S N 2.831 118.526 115.700 -0.007 0.000 2.593 367 S HA 0.174 4.686 4.470 0.069 0.000 0.217 367 S C 0.598 175.202 174.600 0.008 0.000 0.966 367 S CA -0.012 58.159 58.200 -0.049 0.000 0.914 367 S CB -0.119 63.030 63.200 -0.084 0.000 0.776 367 S HN 0.601 nan 8.310 nan 0.000 0.523 368 S N 0.751 116.500 115.700 0.082 0.000 2.513 368 S HA 0.541 5.053 4.470 0.069 0.000 0.299 368 S C 0.171 174.876 174.600 0.174 0.000 1.087 368 S CA -0.480 57.820 58.200 0.166 0.000 1.012 368 S CB 1.816 65.097 63.200 0.134 0.000 1.044 368 S HN 0.574 nan 8.310 nan 0.000 0.485 369 V N 1.523 121.575 119.914 0.230 0.000 3.214 369 V HA 0.588 4.750 4.120 0.069 0.000 0.330 369 V C 1.228 177.546 176.094 0.374 0.000 1.403 369 V CA 0.175 62.652 62.300 0.295 0.000 1.143 369 V CB -0.425 31.636 31.823 0.396 0.000 1.098 369 V HN 1.482 nan 8.190 nan 0.000 0.463 370 G N -0.114 108.846 108.800 0.266 0.000 2.148 370 G HA2 -0.247 3.754 3.960 0.069 0.000 0.254 370 G HA3 -0.247 3.754 3.960 0.069 0.000 0.254 370 G C -0.197 174.907 174.900 0.340 0.000 0.981 370 G CA 0.536 45.783 45.100 0.246 0.000 0.670 370 G HN 1.490 nan 8.290 nan 0.000 0.528 371 W N -1.017 120.316 121.300 0.055 0.000 3.074 371 W HA 0.739 5.439 4.660 0.067 0.000 0.332 371 W C -1.156 175.268 176.519 -0.159 0.000 1.253 371 W CA -0.718 56.616 57.345 -0.018 0.000 1.180 371 W CB 0.582 30.054 29.460 0.019 0.000 1.445 371 W HN 0.398 nan 8.180 nan 0.000 0.573 372 T N 3.378 117.673 114.554 -0.432 0.000 2.879 372 T HA 0.394 4.786 4.350 0.069 0.000 0.290 372 T C -2.690 171.508 174.700 -0.837 0.000 0.993 372 T CA -1.033 60.496 62.100 -0.952 0.000 0.975 372 T CB 1.942 70.531 68.868 -0.466 0.000 0.981 372 T HN 0.050 nan 8.240 nan 0.000 0.439 373 P HA 0.186 nan 4.420 nan 0.000 0.271 373 P C 0.597 177.661 177.300 -0.393 0.000 1.226 373 P CA -0.209 62.434 63.100 -0.763 0.000 0.765 373 P CB 0.712 31.727 31.700 -1.143 0.000 0.835 374 S N 2.629 118.167 115.700 -0.271 0.000 2.492 374 S HA 0.108 4.619 4.470 0.069 0.000 0.218 374 S C 0.730 175.178 174.600 -0.253 0.000 1.016 374 S CA -0.034 58.043 58.200 -0.205 0.000 0.916 374 S CB -0.262 62.848 63.200 -0.151 0.000 0.791 374 S HN 0.287 nan 8.310 nan 0.000 0.513 375 L N 3.870 124.948 121.223 -0.242 0.000 2.288 375 L HA 0.525 4.907 4.340 0.069 0.000 0.283 375 L C -0.438 176.387 176.870 -0.076 0.000 1.072 375 L CA -0.526 54.199 54.840 -0.192 0.000 0.862 375 L CB -0.159 41.813 42.059 -0.145 0.000 1.245 375 L HN 0.523 nan 8.230 nan 0.000 0.432 376 H N 0.467 119.488 119.070 -0.081 0.000 3.037 376 H HA 0.735 5.332 4.556 0.070 0.000 0.355 376 H C -0.092 175.201 175.328 -0.059 0.000 1.263 376 H CA -0.719 55.295 56.048 -0.057 0.000 1.129 376 H CB 0.848 30.489 29.762 -0.202 0.000 1.861 376 H HN 0.299 nan 8.280 nan 0.000 0.546 377 G N -0.215 108.647 108.800 0.103 0.000 2.494 377 G HA2 0.309 4.310 3.960 0.069 0.000 0.270 377 G HA3 0.309 4.310 3.960 0.069 0.000 0.270 377 G C -0.306 174.705 174.900 0.185 0.000 1.423 377 G CA -0.468 44.694 45.100 0.102 0.000 1.055 377 G HN 0.660 nan 8.290 nan 0.000 0.536 378 S N -0.683 115.121 115.700 0.172 0.000 2.558 378 S HA 0.178 4.690 4.470 0.069 0.000 0.288 378 S C 0.329 175.053 174.600 0.207 0.000 1.318 378 S CA -0.436 57.866 58.200 0.170 0.000 1.056 378 S CB -0.145 63.151 63.200 0.159 0.000 0.853 378 S HN 0.248 nan 8.310 nan 0.000 0.505 379 I N 4.830 125.475 120.570 0.126 0.000 2.304 379 I HA 0.258 4.469 4.170 0.069 0.000 0.291 379 I C 0.133 176.340 176.117 0.151 0.000 1.018 379 I CA -0.771 60.588 61.300 0.098 0.000 1.260 379 I CB 0.734 38.700 38.000 -0.055 0.000 1.390 379 I HN 0.518 nan 8.210 nan 0.000 0.475 380 D N 4.790 125.321 120.400 0.219 0.000 2.382 380 D HA 0.284 4.965 4.640 0.069 0.000 0.245 380 D C 0.547 176.925 176.300 0.130 0.000 1.120 380 D CA -0.024 54.087 54.000 0.185 0.000 0.890 380 D CB 1.203 42.140 40.800 0.228 0.000 1.201 380 D HN 0.613 nan 8.370 nan 0.000 0.433 381 A N 1.593 124.475 122.820 0.104 0.000 2.483 381 A HA 0.120 4.481 4.320 0.069 0.000 0.238 381 A C 1.429 179.066 177.584 0.089 0.000 1.070 381 A CA -0.140 51.947 52.037 0.083 0.000 0.770 381 A CB 0.212 19.252 19.000 0.067 0.000 1.008 381 A HN 0.500 nan 8.150 nan 0.000 0.497 382 S N 1.813 117.565 115.700 0.086 0.000 2.400 382 S HA -0.155 4.357 4.470 0.069 0.000 0.232 382 S C 2.107 176.754 174.600 0.079 0.000 1.025 382 S CA 1.385 59.642 58.200 0.095 0.000 0.993 382 S CB -0.394 62.864 63.200 0.097 0.000 0.808 382 S HN 1.086 nan 8.310 nan 0.000 0.478 383 A N 1.989 124.847 122.820 0.063 0.000 2.131 383 A HA -0.084 4.278 4.320 0.069 0.000 0.220 383 A C 1.719 179.327 177.584 0.039 0.000 1.158 383 A CA 1.226 53.291 52.037 0.047 0.000 0.665 383 A CB -0.271 18.752 19.000 0.040 0.000 0.795 383 A HN 0.435 nan 8.150 nan 0.000 0.460 384 N N -0.983 117.748 118.700 0.052 0.000 2.205 384 N HA 0.098 4.879 4.740 0.069 0.000 0.201 384 N C 1.296 176.834 175.510 0.047 0.000 1.128 384 N CA 0.452 53.531 53.050 0.048 0.000 0.867 384 N CB 0.523 39.052 38.487 0.070 0.000 0.996 384 N HN 0.222 nan 8.380 nan 0.000 0.503 385 V N 1.564 121.509 119.914 0.051 0.000 2.307 385 V HA -0.215 3.946 4.120 0.069 0.000 0.245 385 V C 2.553 178.616 176.094 -0.051 0.000 1.045 385 V CA 1.608 63.937 62.300 0.049 0.000 1.024 385 V CB -0.325 31.550 31.823 0.087 0.000 0.651 385 V HN 0.292 nan 8.190 nan 0.000 0.449 386 K N -0.033 120.257 120.400 -0.183 0.000 2.020 386 K HA -0.257 4.104 4.320 0.069 0.000 0.212 386 K C 2.487 178.856 176.600 -0.386 0.000 1.050 386 K CA 2.174 58.093 56.287 -0.613 0.000 0.929 386 K CB -0.410 31.695 32.500 -0.658 0.000 0.714 386 K HN 0.401 nan 8.250 nan 0.000 0.443 387 S N 0.470 116.058 115.700 -0.187 0.000 2.355 387 S HA -0.116 4.395 4.470 0.069 0.000 0.222 387 S C 1.705 176.278 174.600 -0.046 0.000 1.031 387 S CA 1.453 59.588 58.200 -0.108 0.000 0.993 387 S CB -0.373 62.798 63.200 -0.049 0.000 0.859 387 S HN 0.399 nan 8.310 nan 0.000 0.453 388 N N 1.061 119.772 118.700 0.018 0.000 2.120 388 N HA -0.047 4.734 4.740 0.069 0.000 0.188 388 N C 1.764 177.353 175.510 0.132 0.000 1.024 388 N CA 1.384 54.500 53.050 0.110 0.000 0.852 388 N CB -0.858 37.755 38.487 0.209 0.000 1.003 388 N HN 0.288 nan 8.380 nan 0.000 0.424 389 V N 1.534 121.497 119.914 0.082 0.000 2.323 389 V HA -0.107 4.054 4.120 0.069 0.000 0.244 389 V C 2.243 178.324 176.094 -0.023 0.000 1.041 389 V CA 1.016 63.359 62.300 0.072 0.000 1.025 389 V CB -0.374 31.481 31.823 0.054 0.000 0.656 389 V HN 0.210 nan 8.190 nan 0.000 0.451 390 I N 0.740 121.244 120.570 -0.109 0.000 2.208 390 I HA -0.258 3.953 4.170 0.069 0.000 0.245 390 I C 2.340 178.401 176.117 -0.094 0.000 1.097 390 I CA 1.517 62.729 61.300 -0.146 0.000 1.363 390 I CB -0.522 37.384 38.000 -0.157 0.000 1.051 390 I HN 0.381 nan 8.210 nan 0.000 0.413 391 N N 0.541 119.220 118.700 -0.036 0.000 2.188 391 N HA -0.171 4.611 4.740 0.069 0.000 0.184 391 N C 1.702 177.228 175.510 0.027 0.000 1.018 391 N CA 1.291 54.337 53.050 -0.006 0.000 0.858 391 N CB -0.159 38.336 38.487 0.013 0.000 0.989 391 N HN 0.541 nan 8.380 nan 0.000 0.426 392 Q N -0.639 119.212 119.800 0.085 0.000 2.350 392 Q HA 0.351 4.732 4.340 0.069 0.000 0.225 392 Q C -0.026 176.107 176.000 0.221 0.000 0.878 392 Q CA -0.201 55.698 55.803 0.159 0.000 0.935 392 Q CB 0.850 29.715 28.738 0.212 0.000 1.099 392 Q HN 0.164 nan 8.270 nan 0.000 0.527 393 A N 0.929 123.827 122.820 0.130 0.000 2.331 393 A HA 0.660 5.022 4.320 0.069 0.000 0.283 393 A C 0.479 178.102 177.584 0.065 0.000 1.142 393 A CA 0.577 52.657 52.037 0.072 0.000 0.812 393 A CB 0.287 19.274 19.000 -0.022 0.000 1.074 393 A HN 0.261 nan 8.150 nan 0.000 0.497 394 G N -0.336 108.522 108.800 0.097 0.000 2.479 394 G HA2 0.505 4.506 3.960 0.069 0.000 0.686 394 G HA3 0.505 4.506 3.960 0.069 0.000 0.686 394 G C -0.056 174.928 174.900 0.139 0.000 1.295 394 G CA -0.231 44.961 45.100 0.152 0.000 0.922 394 G HN 2.164 nan 8.290 nan 0.000 0.582 395 A N -0.658 122.196 122.820 0.056 0.000 2.406 395 A HA 0.745 5.106 4.320 0.069 0.000 0.243 395 A C 1.977 179.575 177.584 0.023 0.000 1.082 395 A CA 1.879 53.920 52.037 0.007 0.000 0.786 395 A CB 0.075 19.023 19.000 -0.086 0.000 1.029 395 A HN 2.963 nan 8.150 nan 0.000 0.495 396 G N 0.383 109.177 108.800 -0.010 0.000 2.153 396 G HA2 -0.221 3.781 3.960 0.069 0.000 0.252 396 G HA3 -0.221 3.781 3.960 0.069 0.000 0.252 396 G C 0.635 175.529 174.900 -0.010 0.000 0.994 396 G CA 0.700 45.791 45.100 -0.016 0.000 0.698 396 G HN 0.649 nan 8.290 nan 0.000 0.521 397 K N -0.895 119.503 120.400 -0.004 0.000 2.353 397 K HA 0.452 4.814 4.320 0.069 0.000 0.195 397 K C 1.823 178.363 176.600 -0.101 0.000 1.031 397 K CA 0.400 56.681 56.287 -0.010 0.000 1.079 397 K CB 0.347 32.901 32.500 0.090 0.000 0.857 397 K HN 0.543 nan 8.250 nan 0.000 0.535 398 L N -0.613 120.516 121.223 -0.158 0.000 2.879 398 L HA 0.276 4.657 4.340 0.069 0.000 0.209 398 L C -0.002 176.800 176.870 -0.114 0.000 1.461 398 L CA -0.551 54.169 54.840 -0.199 0.000 2.632 398 L CB -0.266 41.599 42.059 -0.324 0.000 2.474 398 L HN 0.164 nan 8.230 nan 0.000 0.919 399 N N 0.000 118.637 118.700 -0.104 0.000 1.763 399 N HA 0.000 4.782 4.740 0.069 0.000 0.220 399 N CA 0.000 53.016 53.050 -0.056 0.000 0.885 399 N CB 0.000 38.459 38.487 -0.046 0.000 1.341 399 N HN 0.000 nan 8.380 nan 0.000 0.667