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 35c8_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAI MSASLGERVT MTcTASSVSS SNLHWYQQKP GSSPKLWIYS DATA SEQUENCE TSNLASGVPA RFSGSGSGTS YSLTISSMEA EDAATYYcHQ YHRSPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.310 176.300 0.016 0.000 2.045 1 D CA 0.000 54.003 54.000 0.005 0.000 0.868 1 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 2 I N 2.692 123.274 120.570 0.020 0.000 2.347 2 I HA 0.062 4.232 4.170 -0.000 0.000 0.294 2 I C 0.399 176.534 176.117 0.030 0.000 1.090 2 I CA -0.059 61.258 61.300 0.029 0.000 1.314 2 I CB 1.053 39.075 38.000 0.037 0.000 1.423 2 I HN -0.305 nan 8.210 nan 0.000 0.503 3 V N 8.072 128.006 119.914 0.033 0.000 2.614 3 V HA 0.205 4.324 4.120 -0.000 0.000 0.291 3 V C 0.287 176.406 176.094 0.041 0.000 1.049 3 V CA -0.343 61.982 62.300 0.041 0.000 1.038 3 V CB 1.105 32.952 31.823 0.040 0.000 0.980 3 V HN 0.444 nan 8.190 nan 0.000 0.481 4 L N 4.569 125.820 121.223 0.048 0.000 2.305 4 L HA 0.510 4.850 4.340 -0.000 0.000 0.284 4 L C -0.021 176.887 176.870 0.062 0.000 1.013 4 L CA -0.231 54.634 54.840 0.040 0.000 0.819 4 L CB 1.793 43.859 42.059 0.012 0.000 1.227 4 L HN 0.591 nan 8.230 nan 0.000 0.417 5 T N 2.485 117.078 114.554 0.064 0.000 2.758 5 T HA 0.382 4.732 4.350 -0.000 0.000 0.285 5 T C -0.312 174.442 174.700 0.091 0.000 0.981 5 T CA -0.564 61.581 62.100 0.075 0.000 0.965 5 T CB 1.463 70.371 68.868 0.066 0.000 0.927 5 T HN 0.473 nan 8.240 nan 0.000 0.448 6 Q N 1.552 121.414 119.800 0.102 0.000 2.256 6 Q HA 0.661 5.001 4.340 -0.000 0.000 0.257 6 Q C -0.611 175.460 176.000 0.118 0.000 0.936 6 Q CA -0.607 55.276 55.803 0.133 0.000 0.903 6 Q CB 1.863 30.693 28.738 0.153 0.000 1.263 6 Q HN 0.542 nan 8.270 nan 0.000 0.440 7 S N 2.380 118.158 115.700 0.131 0.000 2.571 7 S HA 0.620 5.089 4.470 -0.000 0.000 0.284 7 S C -2.548 172.110 174.600 0.097 0.000 1.128 7 S CA -1.365 56.892 58.200 0.096 0.000 0.970 7 S CB 1.297 64.544 63.200 0.080 0.000 1.039 7 S HN 0.394 nan 8.310 nan 0.000 0.485 8 P HA 0.428 nan 4.420 nan 0.000 0.284 8 P C 0.273 177.607 177.300 0.057 0.000 1.292 8 P CA -0.467 62.665 63.100 0.054 0.000 0.800 8 P CB 0.802 32.525 31.700 0.037 0.000 1.188 9 A N 0.345 123.189 122.820 0.040 0.000 1.897 9 A HA 0.073 4.393 4.320 -0.000 0.000 0.215 9 A C 1.158 178.756 177.584 0.023 0.000 1.181 9 A CA 1.319 53.375 52.037 0.032 0.000 0.620 9 A CB -0.838 18.172 19.000 0.018 0.000 0.821 9 A HN 0.538 nan 8.150 nan 0.000 0.443 10 I N -1.106 119.474 120.570 0.017 0.000 2.769 10 I HA 0.570 4.740 4.170 -0.000 0.000 0.298 10 I C -0.528 175.606 176.117 0.027 0.000 1.128 10 I CA -0.657 60.653 61.300 0.017 0.000 1.031 10 I CB 2.217 40.211 38.000 -0.010 0.000 1.235 10 I HN 0.469 nan 8.210 nan 0.000 0.423 11 M N 1.980 121.607 119.600 0.044 0.000 2.490 11 M HA 0.628 5.108 4.480 -0.000 0.000 0.286 11 M C -1.909 174.434 176.300 0.071 0.000 1.185 11 M CA -0.373 54.956 55.300 0.048 0.000 0.912 11 M CB 2.357 34.981 32.600 0.039 0.000 1.744 11 M HN 0.372 nan 8.290 nan 0.000 0.494 12 S N 1.592 117.341 115.700 0.081 0.000 2.537 12 S HA 0.982 5.452 4.470 -0.000 0.000 0.301 12 S C -0.856 173.791 174.600 0.079 0.000 1.092 12 S CA -0.608 57.661 58.200 0.115 0.000 1.048 12 S CB 1.871 65.182 63.200 0.186 0.000 1.053 12 S HN 0.915 nan 8.310 nan 0.000 0.501 13 A N 1.727 124.587 122.820 0.067 0.000 2.427 13 A HA 0.730 5.050 4.320 -0.000 0.000 0.298 13 A C -0.191 177.404 177.584 0.019 0.000 1.036 13 A CA -0.640 51.415 52.037 0.030 0.000 0.701 13 A CB 1.256 20.258 19.000 0.004 0.000 1.250 13 A HN 0.600 nan 8.150 nan 0.000 0.412 14 S N 1.139 116.842 115.700 0.005 0.000 2.585 14 S HA 0.432 4.902 4.470 -0.000 0.000 0.273 14 S C 0.493 175.082 174.600 -0.019 0.000 1.339 14 S CA -0.398 57.794 58.200 -0.012 0.000 1.028 14 S CB 0.221 63.413 63.200 -0.013 0.000 0.906 14 S HN 0.555 nan 8.310 nan 0.000 0.528 15 L N 1.899 123.108 121.223 -0.024 0.000 2.514 15 L HA 0.249 4.589 4.340 -0.000 0.000 0.280 15 L C 1.679 178.534 176.870 -0.026 0.000 1.223 15 L CA 0.566 55.392 54.840 -0.023 0.000 0.864 15 L CB -0.372 41.674 42.059 -0.022 0.000 1.118 15 L HN 1.034 nan 8.230 nan 0.000 0.494 16 G N 1.344 110.125 108.800 -0.031 0.000 2.267 16 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.257 16 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.257 16 G C 0.337 175.212 174.900 -0.042 0.000 0.998 16 G CA 0.089 45.168 45.100 -0.035 0.000 0.620 16 G HN 0.650 nan 8.290 nan 0.000 0.529 17 E N 0.722 120.897 120.200 -0.041 0.000 2.383 17 E HA 0.342 4.692 4.350 -0.000 0.000 0.264 17 E C 0.798 177.359 176.600 -0.066 0.000 1.050 17 E CA -0.659 55.715 56.400 -0.044 0.000 0.896 17 E CB 0.421 30.102 29.700 -0.032 0.000 0.982 17 E HN 0.401 nan 8.360 nan 0.000 0.424 18 R N 2.359 122.820 120.500 -0.065 0.000 2.438 18 R HA 0.254 4.594 4.340 -0.000 0.000 0.287 18 R C -1.219 175.027 176.300 -0.090 0.000 1.077 18 R CA -0.320 55.728 56.100 -0.086 0.000 1.034 18 R CB 0.704 30.961 30.300 -0.072 0.000 0.993 18 R HN 0.221 nan 8.270 nan 0.000 0.459 19 V N 3.288 123.126 119.914 -0.127 0.000 2.656 19 V HA 0.400 4.520 4.120 -0.000 0.000 0.307 19 V C -0.621 175.388 176.094 -0.142 0.000 1.051 19 V CA -0.590 61.636 62.300 -0.124 0.000 0.893 19 V CB 2.396 34.130 31.823 -0.149 0.000 0.999 19 V HN 0.887 nan 8.190 nan 0.000 0.426 20 T N 6.329 120.821 114.554 -0.103 0.000 2.921 20 T HA 0.688 5.038 4.350 -0.000 0.000 0.297 20 T C -0.560 174.100 174.700 -0.065 0.000 1.013 20 T CA -0.496 61.544 62.100 -0.099 0.000 0.990 20 T CB 1.377 70.207 68.868 -0.064 0.000 1.023 20 T HN 0.752 nan 8.240 nan 0.000 0.447 21 M N 1.153 120.707 119.600 -0.075 0.000 2.572 21 M HA 0.814 5.294 4.480 -0.000 0.000 0.299 21 M C -0.524 175.852 176.300 0.127 0.000 1.205 21 M CA -0.839 54.474 55.300 0.022 0.000 0.876 21 M CB 2.312 34.928 32.600 0.027 0.000 1.728 21 M HN 0.576 nan 8.290 nan 0.000 0.458 22 T N -1.024 113.664 114.554 0.223 0.000 2.942 22 T HA 0.717 5.066 4.350 -0.000 0.000 0.289 22 T C -0.932 174.009 174.700 0.402 0.000 1.044 22 T CA -0.759 61.527 62.100 0.309 0.000 1.023 22 T CB 1.806 70.782 68.868 0.180 0.000 1.123 22 T HN 0.984 nan 8.240 nan 0.000 0.512 23 c N 2.216 121.048 118.600 0.386 0.000 2.505 23 c HA 0.726 5.295 4.570 -0.000 0.000 0.342 23 c C -0.461 173.757 174.090 0.213 0.000 1.121 23 c CA -0.110 56.349 56.329 0.216 0.000 1.306 23 c CB -0.045 42.447 42.510 -0.030 0.000 1.897 23 c HN 1.059 nan 8.230 nan 0.000 0.446 24 T N 4.866 119.505 114.554 0.142 0.000 2.807 24 T HA 0.725 5.074 4.350 -0.000 0.000 0.279 24 T C -0.006 174.753 174.700 0.099 0.000 0.993 24 T CA -0.141 62.036 62.100 0.129 0.000 0.970 24 T CB 1.532 70.453 68.868 0.089 0.000 0.950 24 T HN 1.064 nan 8.240 nan 0.000 0.441 25 A N 1.804 124.691 122.820 0.112 0.000 2.301 25 A HA 0.561 4.881 4.320 -0.000 0.000 0.312 25 A C 1.289 178.906 177.584 0.055 0.000 1.182 25 A CA -0.619 51.462 52.037 0.075 0.000 0.826 25 A CB 0.482 19.535 19.000 0.088 0.000 1.134 25 A HN 0.929 nan 8.150 nan 0.000 0.501 26 S N 1.374 117.100 115.700 0.042 0.000 2.641 26 S HA 0.004 4.474 4.470 -0.000 0.000 0.239 26 S C 0.811 175.430 174.600 0.032 0.000 0.972 26 S CA 0.844 59.065 58.200 0.035 0.000 0.954 26 S CB -0.406 62.812 63.200 0.031 0.000 0.767 26 S HN 0.749 nan 8.310 nan 0.000 0.539 27 S N 0.897 116.610 115.700 0.020 0.000 2.541 27 S HA 0.657 5.126 4.470 -0.000 0.000 0.283 27 S C -0.339 174.219 174.600 -0.070 0.000 1.196 27 S CA -0.407 57.792 58.200 -0.001 0.000 1.062 27 S CB 1.198 64.392 63.200 -0.009 0.000 1.009 27 S HN 0.731 nan 8.310 nan 0.000 0.502 28 V N 1.786 121.620 119.914 -0.135 0.000 3.040 28 V HA 0.755 4.875 4.120 -0.000 0.000 0.312 28 V C 0.142 175.966 176.094 -0.451 0.000 1.115 28 V CA -1.031 60.957 62.300 -0.519 0.000 0.998 28 V CB 1.333 32.941 31.823 -0.358 0.000 1.042 28 V HN 0.802 nan 8.190 nan 0.000 0.433 29 S N 1.407 116.646 115.700 -0.768 0.000 2.549 29 S HA 0.155 4.625 4.470 -0.000 0.000 0.283 29 S C 1.546 176.079 174.600 -0.112 0.000 1.320 29 S CA 0.257 58.313 58.200 -0.239 0.000 1.058 29 S CB 0.886 64.060 63.200 -0.043 0.000 0.882 29 S HN 1.913 nan 8.310 nan 0.000 0.498 30 S N 3.254 118.969 115.700 0.025 0.000 2.474 30 S HA -0.104 4.365 4.470 -0.000 0.000 0.235 30 S C 1.804 176.393 174.600 -0.018 0.000 0.997 30 S CA 1.113 59.374 58.200 0.101 0.000 0.949 30 S CB -0.697 62.611 63.200 0.180 0.000 0.766 30 S HN 0.942 nan 8.310 nan 0.000 0.517 31 S N 1.420 117.115 115.700 -0.008 0.000 2.522 31 S HA 0.147 4.617 4.470 -0.000 0.000 0.227 31 S C 1.110 175.694 174.600 -0.026 0.000 0.986 31 S CA 0.217 58.432 58.200 0.025 0.000 0.929 31 S CB -0.382 62.862 63.200 0.074 0.000 0.769 31 S HN 0.528 nan 8.310 nan 0.000 0.529 32 N N 0.771 119.382 118.700 -0.147 0.000 2.234 32 N HA 0.344 5.084 4.740 -0.000 0.000 0.227 32 N C -0.957 174.190 175.510 -0.605 0.000 1.151 32 N CA -0.061 52.858 53.050 -0.218 0.000 0.865 32 N CB 0.887 39.385 38.487 0.018 0.000 1.066 32 N HN 0.406 nan 8.380 nan 0.000 0.515 33 L N 1.773 122.543 121.223 -0.754 0.000 2.298 33 L HA 0.360 4.700 4.340 -0.000 0.000 0.284 33 L C -0.776 175.647 176.870 -0.745 0.000 1.013 33 L CA -0.440 53.927 54.840 -0.787 0.000 0.824 33 L CB 0.699 42.169 42.059 -0.983 0.000 1.221 33 L HN 0.102 nan 8.230 nan 0.000 0.418 34 H N 2.427 121.398 119.070 -0.165 0.000 2.797 34 H HA 0.433 4.988 4.556 -0.001 0.000 0.362 34 H C -1.607 173.689 175.328 -0.053 0.000 1.183 34 H CA -0.603 55.446 56.048 0.001 0.000 1.197 34 H CB 1.379 31.186 29.762 0.075 0.000 1.835 34 H HN 0.545 nan 8.280 nan 0.000 0.567 35 W N 0.535 121.942 121.300 0.178 0.000 2.819 35 W HA 0.432 5.092 4.660 0.001 0.000 0.337 35 W C -1.110 175.476 176.519 0.111 0.000 1.077 35 W CA -0.479 57.018 57.345 0.252 0.000 1.226 35 W CB 1.158 30.791 29.460 0.288 0.000 1.419 35 W HN 0.368 nan 8.180 nan 0.000 0.502 36 Y N 1.163 121.831 120.300 0.613 0.000 2.524 36 Y HA 0.399 4.949 4.550 -0.000 0.000 0.344 36 Y C 0.013 176.068 175.900 0.257 0.000 1.012 36 Y CA -1.269 57.090 58.100 0.432 0.000 1.068 36 Y CB 2.245 40.900 38.460 0.324 0.000 1.249 36 Y HN 0.296 nan 8.280 nan 0.000 0.468 37 Q N 2.661 122.535 119.800 0.124 0.000 2.312 37 Q HA 0.443 4.783 4.340 -0.000 0.000 0.263 37 Q C -1.596 174.265 176.000 -0.231 0.000 0.995 37 Q CA -0.841 54.672 55.803 -0.482 0.000 0.853 37 Q CB 2.037 30.013 28.738 -1.269 0.000 1.300 37 Q HN 0.821 nan 8.270 nan 0.000 0.448 38 Q N 2.936 122.579 119.800 -0.263 0.000 2.347 38 Q HA 0.445 4.785 4.340 -0.000 0.000 0.271 38 Q C -1.737 174.169 176.000 -0.157 0.000 1.064 38 Q CA -0.589 55.152 55.803 -0.104 0.000 0.800 38 Q CB 1.967 30.755 28.738 0.083 0.000 1.304 38 Q HN 0.531 nan 8.270 nan 0.000 0.438 39 K N 3.384 123.719 120.400 -0.108 0.000 2.259 39 K HA 0.520 4.840 4.320 -0.000 0.000 0.249 39 K C -2.592 173.983 176.600 -0.042 0.000 0.942 39 K CA -2.145 54.090 56.287 -0.087 0.000 0.816 39 K CB 1.769 34.219 32.500 -0.083 0.000 1.155 39 K HN 0.431 nan 8.250 nan 0.000 0.428 40 P HA -0.092 nan 4.420 nan 0.000 0.261 40 P C 0.477 177.770 177.300 -0.011 0.000 1.173 40 P CA 1.183 64.278 63.100 -0.009 0.000 0.760 40 P CB 0.345 32.047 31.700 0.003 0.000 0.783 41 G N 1.714 110.507 108.800 -0.012 0.000 2.176 41 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.253 41 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.253 41 G C 0.183 175.072 174.900 -0.018 0.000 0.979 41 G CA 0.266 45.358 45.100 -0.013 0.000 0.641 41 G HN 0.879 nan 8.290 nan 0.000 0.530 42 S N -1.008 114.678 115.700 -0.023 0.000 2.661 42 S HA 0.838 5.308 4.470 -0.000 0.000 0.285 42 S C -0.032 174.547 174.600 -0.034 0.000 1.138 42 S CA 0.230 58.417 58.200 -0.023 0.000 0.855 42 S CB 1.983 65.175 63.200 -0.013 0.000 1.136 42 S HN 0.849 nan 8.310 nan 0.000 0.484 43 S N 2.179 117.859 115.700 -0.034 0.000 2.593 43 S HA 0.447 4.917 4.470 -0.000 0.000 0.269 43 S C -2.414 172.166 174.600 -0.035 0.000 1.334 43 S CA -0.596 57.571 58.200 -0.054 0.000 1.015 43 S CB -0.440 62.730 63.200 -0.050 0.000 0.912 43 S HN 0.631 nan 8.310 nan 0.000 0.541 44 P HA 0.219 nan 4.420 nan 0.000 0.269 44 P C -0.659 176.733 177.300 0.153 0.000 1.209 44 P CA -0.203 62.900 63.100 0.005 0.000 0.776 44 P CB 0.417 32.002 31.700 -0.190 0.000 0.876 45 K N 2.461 123.036 120.400 0.291 0.000 2.397 45 K HA 0.355 4.675 4.320 -0.000 0.000 0.253 45 K C -0.871 176.010 176.600 0.468 0.000 0.932 45 K CA -1.072 55.421 56.287 0.343 0.000 0.795 45 K CB 1.115 33.781 32.500 0.277 0.000 1.159 45 K HN 0.273 nan 8.250 nan 0.000 0.424 46 L N 5.157 126.574 121.223 0.324 0.000 2.559 46 L HA -0.029 4.311 4.340 -0.000 0.000 0.274 46 L C 0.364 177.361 176.870 0.213 0.000 1.205 46 L CA 0.919 55.753 54.840 -0.010 0.000 0.907 46 L CB 0.190 42.211 42.059 -0.063 0.000 1.153 46 L HN 0.808 nan 8.230 nan 0.000 0.490 47 W N 5.279 126.535 121.300 -0.073 0.000 2.922 47 W HA 0.309 4.969 4.660 -0.001 0.000 0.260 47 W C -0.025 176.505 176.519 0.019 0.000 1.088 47 W CA -0.190 57.144 57.345 -0.019 0.000 1.694 47 W CB 0.491 29.983 29.460 0.052 0.000 1.064 47 W HN 0.302 nan 8.180 nan 0.000 0.611 48 I N 1.320 122.039 120.570 0.248 0.000 2.499 48 I HA 0.164 4.334 4.170 -0.000 0.000 0.288 48 I C -1.031 175.255 176.117 0.282 0.000 1.048 48 I CA -1.152 60.249 61.300 0.169 0.000 1.062 48 I CB 1.756 39.862 38.000 0.177 0.000 1.238 48 I HN -0.156 nan 8.210 nan 0.000 0.426 49 Y N 2.396 122.792 120.300 0.159 0.000 2.457 49 Y HA 0.604 5.154 4.550 -0.000 0.000 0.333 49 Y C 0.761 176.818 175.900 0.262 0.000 1.119 49 Y CA -1.728 56.552 58.100 0.300 0.000 1.143 49 Y CB 1.257 39.805 38.460 0.148 0.000 1.230 49 Y HN 0.575 nan 8.280 nan 0.000 0.469 50 S N 1.902 117.819 115.700 0.361 0.000 3.550 50 S HA -0.281 4.188 4.470 -0.000 0.000 0.372 50 S C 0.864 175.460 174.600 -0.007 0.000 0.966 50 S CA 1.208 59.451 58.200 0.071 0.000 1.229 50 S CB -2.004 61.292 63.200 0.160 0.000 0.917 50 S HN 1.164 nan 8.310 nan 0.000 0.496 51 T N -1.168 113.401 114.554 0.025 0.000 12.655 51 T HA -0.352 3.998 4.350 -0.000 0.000 0.417 51 T C 1.096 175.874 174.700 0.129 0.000 1.457 51 T CA 2.622 64.812 62.100 0.151 0.000 2.398 51 T CB -1.663 67.329 68.868 0.208 0.000 2.819 51 T HN 1.478 nan 8.240 nan 0.000 0.750 52 S N 0.897 116.596 115.700 -0.001 0.000 2.780 52 S HA 0.307 4.777 4.470 -0.000 0.000 0.248 52 S C -0.058 174.443 174.600 -0.164 0.000 1.036 52 S CA -0.652 57.517 58.200 -0.051 0.000 1.061 52 S CB 0.357 63.541 63.200 -0.026 0.000 1.037 52 S HN 0.611 nan 8.310 nan 0.000 0.584 53 N N 2.179 120.663 118.700 -0.360 0.000 2.421 53 N HA 0.412 5.152 4.740 -0.000 0.000 0.285 53 N C -0.904 174.332 175.510 -0.455 0.000 1.027 53 N CA -0.416 52.294 53.050 -0.566 0.000 0.918 53 N CB 1.682 39.427 38.487 -1.237 0.000 1.152 53 N HN 0.283 nan 8.380 nan 0.000 0.485 54 L N 1.659 122.753 121.223 -0.214 0.000 2.349 54 L HA 0.342 4.681 4.340 -0.000 0.000 0.275 54 L C 1.108 177.989 176.870 0.018 0.000 1.115 54 L CA -0.561 54.193 54.840 -0.143 0.000 0.820 54 L CB 0.652 42.621 42.059 -0.150 0.000 1.135 54 L HN 0.490 nan 8.230 nan 0.000 0.445 55 A N 2.365 125.160 122.820 -0.042 0.000 2.313 55 A HA 0.364 4.684 4.320 -0.000 0.000 0.261 55 A C 0.497 178.015 177.584 -0.109 0.000 1.090 55 A CA -0.366 51.683 52.037 0.019 0.000 0.807 55 A CB 0.339 19.310 19.000 -0.049 0.000 1.055 55 A HN 0.808 nan 8.150 nan 0.000 0.492 56 S N 0.035 115.689 115.700 -0.077 0.000 2.563 56 S HA 0.376 4.846 4.470 -0.000 0.000 0.294 56 S C 1.215 175.736 174.600 -0.132 0.000 1.279 56 S CA 0.269 58.419 58.200 -0.083 0.000 1.069 56 S CB 0.023 63.187 63.200 -0.060 0.000 0.828 56 S HN 2.592 nan 8.310 nan 0.000 0.497 57 G N 1.544 110.274 108.800 -0.118 0.000 2.184 57 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.264 57 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.264 57 G C 0.115 174.879 174.900 -0.228 0.000 0.975 57 G CA 0.059 45.085 45.100 -0.123 0.000 0.642 57 G HN 1.257 nan 8.290 nan 0.000 0.536 58 V N 2.417 122.093 119.914 -0.396 0.000 2.508 58 V HA 0.370 4.490 4.120 -0.000 0.000 0.281 58 V C -1.068 174.858 176.094 -0.279 0.000 1.041 58 V CA -1.185 60.711 62.300 -0.672 0.000 1.016 58 V CB 1.049 32.191 31.823 -1.135 0.000 0.984 58 V HN 0.169 nan 8.190 nan 0.000 0.478 59 P HA 0.054 nan 4.420 nan 0.000 0.266 59 P C 0.608 178.000 177.300 0.154 0.000 1.193 59 P CA 0.101 63.278 63.100 0.129 0.000 0.770 59 P CB 0.611 32.503 31.700 0.321 0.000 0.836 60 A N 3.773 126.643 122.820 0.084 0.000 2.125 60 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 60 A C 1.848 179.468 177.584 0.060 0.000 1.156 60 A CA 1.158 53.227 52.037 0.053 0.000 0.671 60 A CB -0.690 18.323 19.000 0.021 0.000 0.794 60 A HN 0.523 nan 8.150 nan 0.000 0.459 61 R N -1.705 118.838 120.500 0.070 0.000 2.241 61 R HA 0.009 4.349 4.340 -0.000 0.000 0.224 61 R C -0.458 175.763 176.300 -0.132 0.000 1.101 61 R CA 0.299 56.370 56.100 -0.049 0.000 0.995 61 R CB -0.238 29.995 30.300 -0.111 0.000 0.870 61 R HN 0.484 nan 8.270 nan 0.000 0.463 62 F N 0.400 120.337 119.950 -0.022 0.000 2.377 62 F HA 0.223 4.750 4.527 -0.000 0.000 0.328 62 F C 0.819 176.569 175.800 -0.083 0.000 1.094 62 F CA -0.239 57.739 58.000 -0.037 0.000 1.093 62 F CB 1.487 40.495 39.000 0.014 0.000 1.214 62 F HN -0.115 nan 8.300 nan 0.000 0.518 63 S N 0.524 116.266 115.700 0.070 0.000 2.588 63 S HA 0.896 5.366 4.470 -0.000 0.000 0.269 63 S C -0.903 173.657 174.600 -0.068 0.000 1.157 63 S CA -0.685 57.508 58.200 -0.011 0.000 0.824 63 S CB 1.638 64.815 63.200 -0.038 0.000 1.126 63 S HN 1.027 nan 8.310 nan 0.000 0.464 64 G N -0.093 108.674 108.800 -0.056 0.000 2.612 64 G HA2 0.710 4.670 3.960 -0.000 0.000 0.298 64 G HA3 0.710 4.670 3.960 -0.000 0.000 0.298 64 G C -1.332 173.585 174.900 0.029 0.000 1.336 64 G CA -0.659 44.415 45.100 -0.043 0.000 0.953 64 G HN 0.861 nan 8.290 nan 0.000 0.482 65 S N -1.459 114.295 115.700 0.090 0.000 2.579 65 S HA 0.963 5.433 4.470 -0.000 0.000 0.272 65 S C 0.027 174.702 174.600 0.126 0.000 1.141 65 S CA 0.342 58.590 58.200 0.080 0.000 0.843 65 S CB 1.928 65.141 63.200 0.021 0.000 1.122 65 S HN 2.270 nan 8.310 nan 0.000 0.468 66 G N 1.020 109.833 108.800 0.021 0.000 2.353 66 G HA2 0.437 4.397 3.960 -0.000 0.000 0.424 66 G HA3 0.437 4.397 3.960 -0.000 0.000 0.424 66 G C -0.957 173.775 174.900 -0.281 0.000 1.320 66 G CA 0.082 45.058 45.100 -0.207 0.000 0.995 66 G HN 1.814 nan 8.290 nan 0.000 0.580 67 S N -1.787 113.502 115.700 -0.684 0.000 2.645 67 S HA 0.872 5.342 4.470 -0.000 0.000 0.268 67 S C 1.142 175.492 174.600 -0.418 0.000 1.110 67 S CA 0.700 58.684 58.200 -0.359 0.000 0.823 67 S CB 0.992 64.122 63.200 -0.116 0.000 1.091 67 S HN 3.112 nan 8.310 nan 0.000 0.466 68 G N 1.532 110.259 108.800 -0.123 0.000 2.620 68 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.315 68 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.315 68 G C 0.908 175.795 174.900 -0.021 0.000 1.179 68 G CA 1.772 46.824 45.100 -0.079 0.000 0.971 68 G HN 2.372 nan 8.290 nan 0.000 0.544 69 T N -2.703 111.807 114.554 -0.073 0.000 3.044 69 T HA 0.602 4.952 4.350 -0.000 0.000 0.260 69 T C 0.704 175.397 174.700 -0.010 0.000 1.019 69 T CA 1.298 63.417 62.100 0.031 0.000 0.921 69 T CB 0.556 69.435 68.868 0.018 0.000 1.053 69 T HN 1.471 nan 8.240 nan 0.000 0.533 70 S N 0.600 116.125 115.700 -0.292 0.000 2.552 70 S HA 0.719 5.189 4.470 -0.000 0.000 0.314 70 S C -1.750 172.544 174.600 -0.510 0.000 1.099 70 S CA -0.659 57.401 58.200 -0.233 0.000 1.070 70 S CB 0.531 63.644 63.200 -0.145 0.000 0.998 70 S HN 0.371 nan 8.310 nan 0.000 0.474 71 Y N 1.432 121.799 120.300 0.112 0.000 2.609 71 Y HA 0.705 5.255 4.550 -0.000 0.000 0.342 71 Y C 0.258 176.342 175.900 0.307 0.000 1.058 71 Y CA -0.743 57.478 58.100 0.201 0.000 1.055 71 Y CB 2.251 40.856 38.460 0.242 0.000 1.292 71 Y HN 0.738 nan 8.280 nan 0.000 0.476 72 S N 1.078 117.059 115.700 0.468 0.000 2.579 72 S HA 0.779 5.249 4.470 -0.000 0.000 0.272 72 S C -1.984 172.577 174.600 -0.064 0.000 1.141 72 S CA -0.899 57.459 58.200 0.263 0.000 0.843 72 S CB 1.952 65.209 63.200 0.095 0.000 1.122 72 S HN 0.820 nan 8.310 nan 0.000 0.468 73 L N 1.266 122.209 121.223 -0.467 0.000 2.362 73 L HA 0.816 5.156 4.340 -0.000 0.000 0.275 73 L C -1.269 175.374 176.870 -0.378 0.000 0.998 73 L CA 0.016 54.421 54.840 -0.726 0.000 0.820 73 L CB 2.035 43.226 42.059 -1.446 0.000 1.270 73 L HN 0.924 nan 8.230 nan 0.000 0.415 74 T N 5.606 120.008 114.554 -0.253 0.000 2.876 74 T HA 0.585 4.935 4.350 -0.000 0.000 0.289 74 T C -0.523 174.020 174.700 -0.263 0.000 1.014 74 T CA -0.295 61.676 62.100 -0.215 0.000 0.986 74 T CB 1.614 70.396 68.868 -0.144 0.000 1.021 74 T HN 0.407 nan 8.240 nan 0.000 0.458 75 I N 2.612 122.977 120.570 -0.341 0.000 2.382 75 I HA 0.196 4.366 4.170 -0.000 0.000 0.285 75 I C 1.651 177.587 176.117 -0.302 0.000 1.007 75 I CA -0.605 60.392 61.300 -0.506 0.000 1.142 75 I CB 1.841 39.445 38.000 -0.660 0.000 1.289 75 I HN 0.809 nan 8.210 nan 0.000 0.453 76 S N 3.255 118.811 115.700 -0.240 0.000 2.365 76 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 76 S C 0.948 175.468 174.600 -0.133 0.000 1.039 76 S CA 0.902 59.013 58.200 -0.148 0.000 1.033 76 S CB -0.059 63.076 63.200 -0.108 0.000 0.887 76 S HN 0.584 nan 8.310 nan 0.000 0.447 77 S N 0.441 116.050 115.700 -0.152 0.000 2.736 77 S HA 0.569 5.039 4.470 -0.000 0.000 0.285 77 S C -0.712 173.812 174.600 -0.127 0.000 1.163 77 S CA -0.755 57.378 58.200 -0.112 0.000 1.025 77 S CB 0.978 64.134 63.200 -0.073 0.000 1.030 77 S HN 0.490 nan 8.310 nan 0.000 0.486 78 M N 4.727 124.261 119.600 -0.110 0.000 2.269 78 M HA 0.268 4.748 4.480 -0.000 0.000 0.350 78 M C -0.292 175.984 176.300 -0.040 0.000 1.429 78 M CA 1.177 56.424 55.300 -0.089 0.000 1.063 78 M CB 0.040 32.604 32.600 -0.061 0.000 1.841 78 M HN 0.604 nan 8.290 nan 0.000 0.455 79 E N 3.265 123.459 120.200 -0.009 0.000 2.277 79 E HA 0.530 4.880 4.350 -0.000 0.000 0.266 79 E C 0.431 177.061 176.600 0.051 0.000 0.901 79 E CA -0.256 56.160 56.400 0.027 0.000 0.782 79 E CB 1.588 31.321 29.700 0.055 0.000 1.228 79 E HN 0.868 nan 8.360 nan 0.000 0.424 80 A N 2.203 125.047 122.820 0.039 0.000 1.927 80 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 80 A C 1.668 179.287 177.584 0.059 0.000 1.185 80 A CA 1.962 54.021 52.037 0.036 0.000 0.639 80 A CB -0.470 18.540 19.000 0.017 0.000 0.820 80 A HN 0.679 nan 8.150 nan 0.000 0.451 81 E N 0.032 120.282 120.200 0.084 0.000 2.512 81 E HA -0.095 4.254 4.350 -0.000 0.000 0.195 81 E C -0.043 176.649 176.600 0.153 0.000 1.083 81 E CA 0.851 57.311 56.400 0.101 0.000 0.873 81 E CB -0.405 29.360 29.700 0.110 0.000 0.897 81 E HN 0.534 nan 8.360 nan 0.000 0.514 82 D N 1.534 122.050 120.400 0.194 0.000 2.333 82 D HA 0.087 4.727 4.640 -0.000 0.000 0.208 82 D C 0.407 176.856 176.300 0.249 0.000 0.984 82 D CA 0.580 54.771 54.000 0.319 0.000 0.873 82 D CB 0.050 41.010 40.800 0.267 0.000 0.935 82 D HN 0.292 nan 8.370 nan 0.000 0.521 83 A N 0.684 123.585 122.820 0.134 0.000 2.537 83 A HA 0.470 4.790 4.320 -0.000 0.000 0.260 83 A C 0.462 178.059 177.584 0.022 0.000 1.082 83 A CA 0.684 52.778 52.037 0.095 0.000 0.765 83 A CB -0.203 18.831 19.000 0.057 0.000 1.019 83 A HN 0.231 nan 8.150 nan 0.000 0.507 84 A N 2.293 125.113 122.820 0.000 0.000 2.375 84 A HA 0.685 5.005 4.320 -0.000 0.000 0.299 84 A C -0.302 177.150 177.584 -0.221 0.000 1.044 84 A CA -0.272 51.655 52.037 -0.183 0.000 0.585 84 A CB 0.023 18.771 19.000 -0.421 0.000 1.438 84 A HN 0.948 nan 8.150 nan 0.000 0.574 85 T N 0.977 115.322 114.554 -0.348 0.000 2.794 85 T HA 0.638 4.988 4.350 -0.000 0.000 0.280 85 T C -1.472 172.891 174.700 -0.562 0.000 0.987 85 T CA 0.308 62.200 62.100 -0.346 0.000 0.993 85 T CB 0.325 68.990 68.868 -0.338 0.000 0.939 85 T HN 0.360 nan 8.240 nan 0.000 0.449 86 Y N 1.847 122.029 120.300 -0.196 0.000 2.335 86 Y HA 0.520 5.070 4.550 -0.000 0.000 0.338 86 Y C -0.572 175.347 175.900 0.033 0.000 0.977 86 Y CA -1.063 57.056 58.100 0.031 0.000 1.114 86 Y CB 1.082 39.656 38.460 0.191 0.000 1.182 86 Y HN 0.579 nan 8.280 nan 0.000 0.463 87 Y N 1.957 122.528 120.300 0.451 0.000 2.364 87 Y HA 0.508 5.058 4.550 0.001 0.000 0.340 87 Y C 0.227 176.299 175.900 0.287 0.000 0.975 87 Y CA -1.414 56.895 58.100 0.348 0.000 1.089 87 Y CB 1.194 39.838 38.460 0.306 0.000 1.192 87 Y HN 0.731 nan 8.280 nan 0.000 0.454 88 c N 1.228 119.834 118.600 0.010 0.000 2.382 88 c HA 0.800 5.370 4.570 -0.000 0.000 0.363 88 c C -0.346 173.741 174.090 -0.005 0.000 1.213 88 c CA -0.549 55.453 56.329 -0.546 0.000 2.363 88 c CB 0.356 42.098 42.510 -1.281 0.000 2.397 88 c HN 0.971 nan 8.230 nan 0.000 0.573 89 H N 0.929 119.880 119.070 -0.198 0.000 2.954 89 H HA 0.571 5.127 4.556 -0.001 0.000 0.361 89 H C -1.068 174.123 175.328 -0.228 0.000 1.122 89 H CA -0.069 55.828 56.048 -0.252 0.000 1.217 89 H CB 1.479 31.169 29.762 -0.120 0.000 1.776 89 H HN 0.870 nan 8.280 nan 0.000 0.533 90 Q N 3.762 123.175 119.800 -0.645 0.000 2.333 90 Q HA 0.251 4.591 4.340 -0.000 0.000 0.265 90 Q C -1.637 174.067 176.000 -0.492 0.000 0.989 90 Q CA -0.844 54.666 55.803 -0.489 0.000 0.842 90 Q CB 1.394 29.999 28.738 -0.222 0.000 1.262 90 Q HN 0.650 nan 8.270 nan 0.000 0.451 91 Y N 2.427 122.415 120.300 -0.520 0.000 2.781 91 Y HA 0.279 4.828 4.550 -0.001 0.000 0.326 91 Y C -0.032 175.807 175.900 -0.101 0.000 1.019 91 Y CA -0.922 56.932 58.100 -0.410 0.000 1.372 91 Y CB -0.249 38.035 38.460 -0.294 0.000 1.260 91 Y HN 1.034 nan 8.280 nan 0.000 0.546 92 H N 0.143 119.178 119.070 -0.059 0.000 2.337 92 H HA 0.410 4.966 4.556 0.001 0.000 0.311 92 H C 0.172 175.520 175.328 0.034 0.000 1.054 92 H CA 1.120 57.133 56.048 -0.059 0.000 1.385 92 H CB 0.586 30.313 29.762 -0.058 0.000 1.437 92 H HN -0.094 nan 8.280 nan 0.000 0.553 93 R N 0.428 120.981 120.500 0.088 0.000 2.686 93 R HA 0.283 4.623 4.340 -0.000 0.000 0.283 93 R C -0.727 175.510 176.300 -0.105 0.000 0.978 93 R CA -0.503 55.581 56.100 -0.026 0.000 0.897 93 R CB 1.734 31.992 30.300 -0.071 0.000 1.192 93 R HN 0.438 nan 8.270 nan 0.000 0.457 94 S N 2.187 117.666 115.700 -0.369 0.000 2.580 94 S HA 0.489 4.958 4.470 -0.000 0.000 0.274 94 S C -1.781 172.636 174.600 -0.305 0.000 1.329 94 S CA -0.957 56.829 58.200 -0.689 0.000 1.036 94 S CB 0.470 63.245 63.200 -0.709 0.000 0.919 94 S HN 0.367 nan 8.310 nan 0.000 0.515 95 P HA 0.207 nan 4.420 nan 0.000 0.276 95 P C -1.071 176.076 177.300 -0.254 0.000 1.230 95 P CA -0.349 62.570 63.100 -0.302 0.000 0.776 95 P CB 0.048 31.677 31.700 -0.118 0.000 0.888 96 Y N 1.013 121.367 120.300 0.089 0.000 2.411 96 Y HA 0.334 4.884 4.550 0.000 0.000 0.333 96 Y C 1.682 177.623 175.900 0.069 0.000 1.186 96 Y CA 0.036 58.194 58.100 0.097 0.000 1.381 96 Y CB 0.134 38.743 38.460 0.249 0.000 1.273 96 Y HN 0.387 nan 8.280 nan 0.000 0.546 97 T N -0.602 114.032 114.554 0.133 0.000 2.901 97 T HA 0.813 5.163 4.350 -0.000 0.000 0.293 97 T C -1.127 173.539 174.700 -0.057 0.000 1.084 97 T CA -0.973 61.181 62.100 0.091 0.000 1.008 97 T CB 1.520 70.437 68.868 0.082 0.000 1.170 97 T HN 0.240 nan 8.240 nan 0.000 0.509 98 F N -0.344 119.699 119.950 0.154 0.000 2.577 98 F HA 0.709 5.235 4.527 -0.001 0.000 0.318 98 F C 1.062 176.927 175.800 0.107 0.000 1.065 98 F CA -0.696 57.383 58.000 0.132 0.000 0.929 98 F CB 1.965 40.964 39.000 -0.003 0.000 1.237 98 F HN 1.031 nan 8.300 nan 0.000 0.468 99 G N 0.031 109.015 108.800 0.307 0.000 2.616 99 G HA2 0.386 4.346 3.960 -0.000 0.000 0.268 99 G HA3 0.386 4.346 3.960 -0.000 0.000 0.268 99 G C 0.963 176.050 174.900 0.312 0.000 1.213 99 G CA -0.225 45.007 45.100 0.221 0.000 0.926 99 G HN 0.939 nan 8.290 nan 0.000 0.523 100 G N -1.353 107.579 108.800 0.219 0.000 2.598 100 G HA2 0.449 4.409 3.960 -0.000 0.000 0.215 100 G HA3 0.449 4.409 3.960 -0.000 0.000 0.215 100 G C 1.010 176.044 174.900 0.224 0.000 1.131 100 G CA 1.006 46.234 45.100 0.214 0.000 0.785 100 G HN 1.999 nan 8.290 nan 0.000 0.539 101 G N -2.068 106.828 108.800 0.161 0.000 2.675 101 G HA2 0.127 4.087 3.960 -0.000 0.000 0.686 101 G HA3 0.127 4.087 3.960 -0.000 0.000 0.686 101 G C -0.598 174.277 174.900 -0.042 0.000 1.215 101 G CA -0.334 44.689 45.100 -0.129 0.000 0.777 101 G HN 0.560 nan 8.290 nan 0.000 0.638 102 T N 2.265 116.808 114.554 -0.019 0.000 2.833 102 T HA 0.480 4.830 4.350 -0.000 0.000 0.297 102 T C 0.173 174.906 174.700 0.055 0.000 1.015 102 T CA -0.555 61.590 62.100 0.074 0.000 0.963 102 T CB 1.275 70.249 68.868 0.176 0.000 0.955 102 T HN 0.621 nan 8.240 nan 0.000 0.449 103 K N 3.968 124.380 120.400 0.021 0.000 2.262 103 K HA 0.359 4.678 4.320 -0.000 0.000 0.282 103 K C -0.878 175.769 176.600 0.079 0.000 1.066 103 K CA -0.736 55.564 56.287 0.023 0.000 0.901 103 K CB 0.602 33.101 32.500 -0.002 0.000 1.089 103 K HN 0.349 nan 8.250 nan 0.000 0.476 104 L N 5.289 126.590 121.223 0.129 0.000 2.257 104 L HA 0.286 4.626 4.340 -0.000 0.000 0.290 104 L C -0.563 176.380 176.870 0.121 0.000 1.044 104 L CA 0.243 55.167 54.840 0.140 0.000 0.810 104 L CB 0.916 43.104 42.059 0.215 0.000 1.193 104 L HN 0.613 nan 8.230 nan 0.000 0.425 105 E N 4.661 124.934 120.200 0.122 0.000 2.264 105 E HA 0.462 4.812 4.350 -0.000 0.000 0.260 105 E C -0.948 175.732 176.600 0.133 0.000 0.961 105 E CA -1.038 55.450 56.400 0.147 0.000 0.834 105 E CB 2.187 32.022 29.700 0.225 0.000 1.230 105 E HN 0.468 nan 8.360 nan 0.000 0.412 106 I N 1.572 122.215 120.570 0.121 0.000 2.365 106 I HA 0.134 4.304 4.170 -0.000 0.000 0.291 106 I C 0.380 176.547 176.117 0.084 0.000 1.004 106 I CA -0.543 60.796 61.300 0.066 0.000 1.311 106 I CB 0.693 38.694 38.000 0.003 0.000 1.401 106 I HN 0.049 nan 8.210 nan 0.000 0.491 107 K N 7.581 128.010 120.400 0.048 0.000 2.234 107 K HA 0.432 4.752 4.320 -0.000 0.000 0.282 107 K C -0.421 176.055 176.600 -0.207 0.000 1.039 107 K CA -0.285 56.017 56.287 0.025 0.000 0.928 107 K CB 1.094 33.642 32.500 0.080 0.000 1.039 107 K HN 0.729 nan 8.250 nan 0.000 0.470 108 R N 0.874 121.026 120.500 -0.580 0.000 2.885 108 R HA 0.695 5.035 4.340 -0.000 0.000 0.260 108 R C -0.817 175.234 176.300 -0.415 0.000 1.107 108 R CA -1.029 54.770 56.100 -0.502 0.000 0.978 108 R CB 0.475 30.434 30.300 -0.567 0.000 1.227 108 R HN 0.366 nan 8.270 nan 0.000 0.473 109 A N 1.135 123.831 122.820 -0.208 0.000 2.462 109 A HA 0.188 4.508 4.320 -0.000 0.000 0.243 109 A C -0.525 177.084 177.584 0.042 0.000 1.076 109 A CA -0.274 51.733 52.037 -0.049 0.000 0.773 109 A CB -0.150 18.840 19.000 -0.018 0.000 1.010 109 A HN 0.679 nan 8.150 nan 0.000 0.493 110 D N 0.212 120.726 120.400 0.189 0.000 2.406 110 D HA 0.402 5.042 4.640 -0.000 0.000 0.234 110 D C 0.151 176.616 176.300 0.275 0.000 1.196 110 D CA 1.717 55.921 54.000 0.340 0.000 0.881 110 D CB 0.621 41.576 40.800 0.259 0.000 1.205 110 D HN 0.822 nan 8.370 nan 0.000 0.453 111 A N 0.481 123.519 122.820 0.364 0.000 2.480 111 A HA 0.620 4.940 4.320 -0.000 0.000 0.289 111 A C -0.484 177.248 177.584 0.246 0.000 1.044 111 A CA -0.570 51.621 52.037 0.257 0.000 0.761 111 A CB 1.128 20.258 19.000 0.216 0.000 1.289 111 A HN 0.550 nan 8.150 nan 0.000 0.401 112 A N 4.116 127.032 122.820 0.160 0.000 2.462 112 A HA 0.679 4.999 4.320 -0.000 0.000 0.243 112 A C -2.145 175.453 177.584 0.022 0.000 1.076 112 A CA -1.007 51.069 52.037 0.065 0.000 0.773 112 A CB -0.395 18.650 19.000 0.075 0.000 1.010 112 A HN 0.580 nan 8.150 nan 0.000 0.493 113 P HA 0.199 nan 4.420 nan 0.000 0.275 113 P C -0.518 176.806 177.300 0.039 0.000 1.228 113 P CA 0.019 63.128 63.100 0.016 0.000 0.786 113 P CB 0.649 32.210 31.700 -0.232 0.000 0.927 114 T N 2.214 116.828 114.554 0.100 0.000 2.762 114 T HA 0.281 4.631 4.350 -0.000 0.000 0.303 114 T C 0.210 174.968 174.700 0.098 0.000 0.977 114 T CA -0.289 61.860 62.100 0.082 0.000 0.961 114 T CB 0.014 68.936 68.868 0.090 0.000 0.944 114 T HN 0.084 nan 8.240 nan 0.000 0.481 115 V N 3.628 123.573 119.914 0.052 0.000 2.481 115 V HA 0.573 4.693 4.120 -0.000 0.000 0.286 115 V C 0.178 176.296 176.094 0.040 0.000 1.042 115 V CA -0.605 61.720 62.300 0.043 0.000 0.928 115 V CB 1.588 33.392 31.823 -0.030 0.000 0.986 115 V HN 0.897 nan 8.190 nan 0.000 0.462 116 S N 4.915 120.661 115.700 0.076 0.000 2.614 116 S HA 0.628 5.098 4.470 -0.000 0.000 0.288 116 S C -0.647 173.851 174.600 -0.171 0.000 1.137 116 S CA -0.367 57.808 58.200 -0.041 0.000 0.992 116 S CB 1.773 65.069 63.200 0.160 0.000 1.026 116 S HN 0.683 nan 8.310 nan 0.000 0.486 117 I N 2.837 123.202 120.570 -0.342 0.000 2.525 117 I HA 0.704 4.874 4.170 -0.000 0.000 0.301 117 I C -1.778 174.014 176.117 -0.541 0.000 0.992 117 I CA -0.899 60.288 61.300 -0.187 0.000 1.162 117 I CB 0.793 38.840 38.000 0.077 0.000 1.332 117 I HN 0.561 nan 8.210 nan 0.000 0.458 118 F N 6.675 126.644 119.950 0.033 0.000 2.561 118 F HA 0.546 5.073 4.527 -0.000 0.000 0.313 118 F C -2.329 173.344 175.800 -0.212 0.000 1.126 118 F CA -1.988 55.947 58.000 -0.108 0.000 0.918 118 F CB 1.495 40.434 39.000 -0.102 0.000 1.199 118 F HN 0.272 nan 8.300 nan 0.000 0.444 119 P HA 0.340 nan 4.420 nan 0.000 0.278 119 P C -2.643 174.491 177.300 -0.276 0.000 1.258 119 P CA -1.656 61.103 63.100 -0.568 0.000 0.811 119 P CB 0.117 31.257 31.700 -0.933 0.000 1.063 120 P HA 0.057 nan 4.420 nan 0.000 0.270 120 P C -0.135 177.035 177.300 -0.217 0.000 1.227 120 P CA 0.060 62.957 63.100 -0.339 0.000 0.788 120 P CB 0.098 31.441 31.700 -0.595 0.000 0.926 121 S N -0.737 114.867 115.700 -0.161 0.000 2.616 121 S HA 0.224 4.693 4.470 -0.000 0.000 0.277 121 S C 1.212 175.760 174.600 -0.087 0.000 1.234 121 S CA -0.056 58.082 58.200 -0.102 0.000 1.028 121 S CB 0.752 63.903 63.200 -0.081 0.000 0.988 121 S HN 0.403 nan 8.310 nan 0.000 0.522 122 S N 1.690 117.357 115.700 -0.054 0.000 2.400 122 S HA -0.173 4.297 4.470 -0.000 0.000 0.232 122 S C 1.322 175.900 174.600 -0.036 0.000 1.025 122 S CA 1.271 59.451 58.200 -0.034 0.000 0.993 122 S CB -0.744 62.446 63.200 -0.016 0.000 0.808 122 S HN 0.847 nan 8.310 nan 0.000 0.478 123 E N 1.482 121.657 120.200 -0.041 0.000 2.077 123 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 123 E C 2.269 178.841 176.600 -0.047 0.000 0.989 123 E CA 1.270 57.648 56.400 -0.038 0.000 0.800 123 E CB -0.237 29.441 29.700 -0.038 0.000 0.746 123 E HN 0.703 nan 8.360 nan 0.000 0.452 124 Q N 0.375 120.135 119.800 -0.066 0.000 2.083 124 Q HA -0.095 4.245 4.340 -0.000 0.000 0.198 124 Q C 2.128 178.082 176.000 -0.075 0.000 0.969 124 Q CA 0.789 56.545 55.803 -0.079 0.000 0.838 124 Q CB 0.045 28.715 28.738 -0.113 0.000 0.900 124 Q HN 0.298 nan 8.270 nan 0.000 0.436 125 L N 0.103 121.279 121.223 -0.077 0.000 2.083 125 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 125 L C 2.269 179.126 176.870 -0.022 0.000 1.083 125 L CA 1.454 56.264 54.840 -0.051 0.000 0.752 125 L CB -0.462 41.578 42.059 -0.030 0.000 0.899 125 L HN 0.293 nan 8.230 nan 0.000 0.433 126 T N -1.117 113.424 114.554 -0.022 0.000 2.962 126 T HA -0.111 4.239 4.350 -0.000 0.000 0.270 126 T C 1.843 176.534 174.700 -0.014 0.000 1.088 126 T CA 1.405 63.497 62.100 -0.013 0.000 1.127 126 T CB -0.142 68.719 68.868 -0.013 0.000 0.883 126 T HN 0.495 nan 8.240 nan 0.000 0.493 127 S N 0.257 115.943 115.700 -0.023 0.000 2.575 127 S HA 0.405 4.875 4.470 -0.000 0.000 0.215 127 S C 1.628 176.216 174.600 -0.020 0.000 0.966 127 S CA 0.293 58.480 58.200 -0.022 0.000 0.911 127 S CB -0.116 63.067 63.200 -0.028 0.000 0.780 127 S HN 0.656 nan 8.310 nan 0.000 0.514 128 G N -0.230 108.560 108.800 -0.017 0.000 2.137 128 G HA2 0.032 3.992 3.960 -0.000 0.000 0.237 128 G HA3 0.032 3.992 3.960 -0.000 0.000 0.237 128 G C 0.221 175.109 174.900 -0.019 0.000 1.002 128 G CA -0.269 44.825 45.100 -0.010 0.000 0.702 128 G HN 1.186 nan 8.290 nan 0.000 0.515 129 G N -1.451 107.323 108.800 -0.043 0.000 2.605 129 G HA2 0.971 4.931 3.960 -0.000 0.000 0.296 129 G HA3 0.971 4.931 3.960 -0.000 0.000 0.296 129 G C -0.573 174.252 174.900 -0.124 0.000 1.304 129 G CA -0.101 44.959 45.100 -0.067 0.000 0.941 129 G HN 1.761 nan 8.290 nan 0.000 0.475 130 A N 0.492 123.211 122.820 -0.167 0.000 2.547 130 A HA 0.705 5.025 4.320 -0.000 0.000 0.279 130 A C -0.447 176.946 177.584 -0.319 0.000 1.088 130 A CA -0.427 51.411 52.037 -0.332 0.000 0.796 130 A CB 1.095 19.823 19.000 -0.454 0.000 1.308 130 A HN 0.788 nan 8.150 nan 0.000 0.415 131 S N 0.991 116.510 115.700 -0.302 0.000 2.449 131 S HA 0.615 5.085 4.470 -0.000 0.000 0.310 131 S C -0.148 174.292 174.600 -0.267 0.000 1.096 131 S CA -0.499 57.545 58.200 -0.260 0.000 1.095 131 S CB 1.477 64.564 63.200 -0.187 0.000 1.007 131 S HN 0.666 nan 8.310 nan 0.000 0.474 132 V N 3.883 123.630 119.914 -0.279 0.000 2.435 132 V HA 0.539 4.659 4.120 -0.000 0.000 0.290 132 V C -0.153 175.918 176.094 -0.039 0.000 1.030 132 V CA -0.645 61.585 62.300 -0.118 0.000 0.881 132 V CB 1.476 33.254 31.823 -0.075 0.000 0.983 132 V HN 0.642 nan 8.190 nan 0.000 0.445 133 V N 3.423 123.414 119.914 0.127 0.000 2.715 133 V HA 0.562 4.682 4.120 -0.000 0.000 0.310 133 V C -0.392 175.817 176.094 0.191 0.000 1.054 133 V CA -0.481 61.867 62.300 0.080 0.000 0.928 133 V CB 2.028 33.727 31.823 -0.207 0.000 1.007 133 V HN 1.026 nan 8.190 nan 0.000 0.437 134 c N 5.110 123.747 118.600 0.062 0.000 2.481 134 c HA 0.743 5.313 4.570 -0.000 0.000 0.324 134 c C -1.209 172.798 174.090 -0.139 0.000 1.170 134 c CA -0.655 55.661 56.329 -0.022 0.000 1.361 134 c CB 0.211 42.666 42.510 -0.092 0.000 1.977 134 c HN 0.662 nan 8.230 nan 0.000 0.459 135 F N 5.680 125.752 119.950 0.203 0.000 2.436 135 F HA 0.710 5.236 4.527 -0.000 0.000 0.340 135 F C -0.119 175.741 175.800 0.101 0.000 1.113 135 F CA -1.003 57.087 58.000 0.151 0.000 1.022 135 F CB 1.516 40.636 39.000 0.199 0.000 1.128 135 F HN 0.275 nan 8.300 nan 0.000 0.466 136 L N 4.166 125.567 121.223 0.298 0.000 2.366 136 L HA 0.377 4.716 4.340 -0.000 0.000 0.266 136 L C -0.519 176.579 176.870 0.381 0.000 1.010 136 L CA -0.179 54.790 54.840 0.214 0.000 0.879 136 L CB 0.740 42.827 42.059 0.048 0.000 1.228 136 L HN 0.528 nan 8.230 nan 0.000 0.439 137 N N 1.692 120.570 118.700 0.297 0.000 2.466 137 N HA 0.376 5.116 4.740 -0.000 0.000 0.294 137 N C -0.457 175.182 175.510 0.216 0.000 1.129 137 N CA -0.986 52.202 53.050 0.230 0.000 0.931 137 N CB 0.654 39.207 38.487 0.110 0.000 1.193 137 N HN 0.449 nan 8.380 nan 0.000 0.500 138 N N 0.370 119.115 118.700 0.075 0.000 2.669 138 N HA -0.213 4.527 4.740 -0.000 0.000 0.266 138 N C -1.502 174.071 175.510 0.105 0.000 1.024 138 N CA 0.737 53.796 53.050 0.016 0.000 0.766 138 N CB -1.316 37.186 38.487 0.024 0.000 0.898 138 N HN 0.387 nan 8.380 nan 0.000 0.548 139 F N -1.894 118.114 119.950 0.096 0.000 2.594 139 F HA 0.860 5.387 4.527 -0.000 0.000 0.335 139 F C -0.357 175.626 175.800 0.305 0.000 1.058 139 F CA -1.531 56.510 58.000 0.068 0.000 0.981 139 F CB 1.357 40.222 39.000 -0.225 0.000 1.289 139 F HN 0.027 nan 8.300 nan 0.000 0.490 140 Y N 1.689 122.275 120.300 0.477 0.000 2.436 140 Y HA 0.489 5.039 4.550 -0.000 0.000 0.327 140 Y C -3.010 173.217 175.900 0.545 0.000 1.138 140 Y CA -2.228 56.158 58.100 0.477 0.000 1.042 140 Y CB 2.333 40.948 38.460 0.257 0.000 1.302 140 Y HN 0.520 nan 8.280 nan 0.000 0.439 141 P HA 0.160 nan 4.420 nan 0.000 0.279 141 P C 0.011 177.305 177.300 -0.010 0.000 1.282 141 P CA -0.226 62.474 63.100 -0.666 0.000 0.788 141 P CB 1.297 32.649 31.700 -0.580 0.000 1.139 142 K N -0.579 119.590 120.400 -0.386 0.000 2.281 142 K HA -0.085 4.235 4.320 -0.000 0.000 0.203 142 K C 0.038 176.694 176.600 0.093 0.000 1.046 142 K CA 0.906 56.975 56.287 -0.364 0.000 0.938 142 K CB -0.260 31.624 32.500 -1.027 0.000 0.737 142 K HN 0.452 nan 8.250 nan 0.000 0.458 143 D N 1.068 121.467 120.400 -0.002 0.000 2.401 143 D HA 0.076 4.716 4.640 -0.000 0.000 0.254 143 D C -0.189 176.163 176.300 0.088 0.000 1.192 143 D CA 0.718 54.718 54.000 -0.001 0.000 0.885 143 D CB 0.915 41.660 40.800 -0.092 0.000 1.147 143 D HN 0.174 nan 8.370 nan 0.000 0.478 144 I N 1.861 122.490 120.570 0.099 0.000 2.828 144 I HA 0.131 4.300 4.170 -0.000 0.000 0.295 144 I C -1.642 174.515 176.117 0.067 0.000 1.459 144 I CA -0.694 60.640 61.300 0.056 0.000 1.015 144 I CB 2.478 40.394 38.000 -0.141 0.000 1.345 144 I HN 0.250 nan 8.210 nan 0.000 0.449 145 N N 6.156 124.864 118.700 0.013 0.000 2.258 145 N HA 0.565 5.305 4.740 -0.000 0.000 0.299 145 N C -2.207 173.286 175.510 -0.028 0.000 1.047 145 N CA -0.296 52.768 53.050 0.023 0.000 0.814 145 N CB 2.549 41.041 38.487 0.008 0.000 1.413 145 N HN 0.311 nan 8.380 nan 0.000 0.478 146 V N 3.016 122.916 119.914 -0.023 0.000 2.540 146 V HA 0.450 4.569 4.120 -0.000 0.000 0.302 146 V C -0.200 175.828 176.094 -0.110 0.000 1.035 146 V CA -0.710 61.520 62.300 -0.115 0.000 0.873 146 V CB 1.695 33.435 31.823 -0.139 0.000 0.992 146 V HN 0.584 nan 8.190 nan 0.000 0.428 147 K N 3.448 123.737 120.400 -0.186 0.000 2.270 147 K HA 0.456 4.776 4.320 -0.000 0.000 0.255 147 K C -1.583 174.879 176.600 -0.230 0.000 0.936 147 K CA -0.499 55.718 56.287 -0.118 0.000 0.809 147 K CB 2.453 34.910 32.500 -0.072 0.000 1.131 147 K HN 0.597 nan 8.250 nan 0.000 0.427 148 W N 2.600 123.891 121.300 -0.014 0.000 2.376 148 W HA 0.319 4.979 4.660 -0.000 0.000 0.312 148 W C -0.152 176.343 176.519 -0.041 0.000 1.060 148 W CA -0.566 56.771 57.345 -0.014 0.000 1.221 148 W CB 1.351 30.813 29.460 0.004 0.000 1.281 148 W HN 0.210 nan 8.180 nan 0.000 0.456 149 K N 4.761 125.264 120.400 0.171 0.000 2.376 149 K HA 0.587 4.907 4.320 -0.000 0.000 0.257 149 K C -0.967 175.600 176.600 -0.054 0.000 0.939 149 K CA -0.692 55.613 56.287 0.029 0.000 0.809 149 K CB 1.970 34.449 32.500 -0.036 0.000 1.121 149 K HN 0.343 nan 8.250 nan 0.000 0.425 150 I N 2.724 123.193 120.570 -0.168 0.000 2.410 150 I HA 0.144 4.314 4.170 -0.000 0.000 0.286 150 I C -0.701 175.197 176.117 -0.364 0.000 1.009 150 I CA -0.690 60.356 61.300 -0.423 0.000 1.111 150 I CB 1.622 39.285 38.000 -0.561 0.000 1.262 150 I HN 0.609 nan 8.210 nan 0.000 0.443 151 D N 5.733 125.942 120.400 -0.320 0.000 2.802 151 D HA -0.190 4.450 4.640 -0.000 0.000 0.229 151 D C 1.211 177.444 176.300 -0.111 0.000 1.203 151 D CA 1.711 55.610 54.000 -0.169 0.000 0.712 151 D CB -0.804 39.963 40.800 -0.055 0.000 0.973 151 D HN 1.143 nan 8.370 nan 0.000 0.407 152 G N -0.786 107.951 108.800 -0.104 0.000 2.166 152 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 152 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 152 G C 0.328 175.191 174.900 -0.061 0.000 0.986 152 G CA 0.630 45.689 45.100 -0.069 0.000 0.683 152 G HN 0.639 nan 8.290 nan 0.000 0.527 153 S N -0.201 115.450 115.700 -0.082 0.000 2.605 153 S HA 0.464 4.934 4.470 -0.000 0.000 0.308 153 S C -0.138 174.432 174.600 -0.049 0.000 1.113 153 S CA -0.602 57.561 58.200 -0.062 0.000 1.049 153 S CB 1.921 65.078 63.200 -0.072 0.000 1.001 153 S HN 0.443 nan 8.310 nan 0.000 0.480 154 E N 1.649 121.838 120.200 -0.018 0.000 2.384 154 E HA 0.131 4.481 4.350 -0.000 0.000 0.266 154 E C -0.164 176.450 176.600 0.023 0.000 1.012 154 E CA -0.113 56.296 56.400 0.014 0.000 0.901 154 E CB 0.502 30.213 29.700 0.018 0.000 0.967 154 E HN 0.257 nan 8.360 nan 0.000 0.435 155 R N 3.168 123.709 120.500 0.068 0.000 2.288 155 R HA 0.100 4.440 4.340 -0.000 0.000 0.326 155 R C 0.436 176.788 176.300 0.087 0.000 0.959 155 R CA -0.071 56.063 56.100 0.056 0.000 0.834 155 R CB 0.641 30.971 30.300 0.050 0.000 1.157 155 R HN 0.582 nan 8.270 nan 0.000 0.470 156 Q N 1.931 121.763 119.800 0.054 0.000 2.141 156 Q HA 0.063 4.403 4.340 -0.000 0.000 0.194 156 Q C 0.044 176.070 176.000 0.043 0.000 0.975 156 Q CA 0.540 56.381 55.803 0.063 0.000 0.834 156 Q CB -0.077 28.691 28.738 0.049 0.000 0.916 156 Q HN 0.672 nan 8.270 nan 0.000 0.484 157 N N 0.364 119.077 118.700 0.021 0.000 2.453 157 N HA 0.043 4.783 4.740 -0.000 0.000 0.253 157 N C 0.877 176.374 175.510 -0.022 0.000 1.252 157 N CA 1.221 54.276 53.050 0.007 0.000 0.917 157 N CB 0.598 39.089 38.487 0.006 0.000 1.117 157 N HN 0.417 nan 8.380 nan 0.000 0.442 158 G N -1.111 107.672 108.800 -0.029 0.000 2.143 158 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.249 158 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.249 158 G C -0.481 174.351 174.900 -0.113 0.000 0.981 158 G CA 0.276 45.337 45.100 -0.066 0.000 0.665 158 G HN 0.606 nan 8.290 nan 0.000 0.528 159 V N 1.086 120.957 119.914 -0.071 0.000 2.472 159 V HA 0.735 4.855 4.120 -0.000 0.000 0.290 159 V C 0.482 176.572 176.094 -0.006 0.000 1.037 159 V CA -0.615 61.644 62.300 -0.069 0.000 0.908 159 V CB 1.846 33.699 31.823 0.049 0.000 0.985 159 V HN 0.282 nan 8.190 nan 0.000 0.454 160 L N 5.157 126.372 121.223 -0.013 0.000 2.406 160 L HA 0.576 4.916 4.340 -0.000 0.000 0.272 160 L C -0.618 176.238 176.870 -0.023 0.000 0.980 160 L CA -0.472 54.368 54.840 -0.000 0.000 0.831 160 L CB 1.900 43.949 42.059 -0.016 0.000 1.253 160 L HN 0.607 nan 8.230 nan 0.000 0.406 161 N N 1.556 120.218 118.700 -0.065 0.000 2.384 161 N HA 0.538 5.278 4.740 -0.000 0.000 0.301 161 N C -1.029 174.224 175.510 -0.428 0.000 1.133 161 N CA -0.433 52.424 53.050 -0.322 0.000 0.853 161 N CB 2.406 40.593 38.487 -0.499 0.000 1.241 161 N HN 0.387 nan 8.380 nan 0.000 0.502 162 S N 0.574 115.910 115.700 -0.607 0.000 2.546 162 S HA 0.584 5.054 4.470 -0.000 0.000 0.272 162 S C -1.767 172.636 174.600 -0.329 0.000 1.140 162 S CA -0.753 57.292 58.200 -0.258 0.000 0.920 162 S CB 0.756 63.936 63.200 -0.033 0.000 1.083 162 S HN 0.430 nan 8.310 nan 0.000 0.476 163 W N 2.724 124.096 121.300 0.121 0.000 2.689 163 W HA 0.424 5.084 4.660 -0.000 0.000 0.340 163 W C 0.375 176.959 176.519 0.109 0.000 1.060 163 W CA -0.863 56.562 57.345 0.134 0.000 1.218 163 W CB 1.746 31.280 29.460 0.123 0.000 1.410 163 W HN 0.754 nan 8.180 nan 0.000 0.528 164 T N -1.489 113.260 114.554 0.325 0.000 2.927 164 T HA 0.243 4.593 4.350 -0.000 0.000 0.281 164 T C -0.106 174.729 174.700 0.226 0.000 0.998 164 T CA -0.674 61.547 62.100 0.202 0.000 1.019 164 T CB 1.779 70.710 68.868 0.105 0.000 1.061 164 T HN 0.131 nan 8.240 nan 0.000 0.518 165 D N 0.806 121.290 120.400 0.140 0.000 2.357 165 D HA 0.107 4.747 4.640 -0.000 0.000 0.242 165 D C 0.365 176.690 176.300 0.042 0.000 1.153 165 D CA -0.132 53.943 54.000 0.125 0.000 0.918 165 D CB 0.624 41.462 40.800 0.064 0.000 1.181 165 D HN 0.681 nan 8.370 nan 0.000 0.435 166 Q N 1.044 120.831 119.800 -0.020 0.000 2.283 166 Q HA -0.087 4.252 4.340 -0.000 0.000 0.301 166 Q C -0.623 175.239 176.000 -0.229 0.000 1.063 166 Q CA 0.086 55.657 55.803 -0.386 0.000 0.952 166 Q CB 0.410 28.956 28.738 -0.321 0.000 1.166 166 Q HN 0.277 nan 8.270 nan 0.000 0.381 167 D N 1.441 121.682 120.400 -0.265 0.000 2.458 167 D HA -0.064 4.576 4.640 -0.000 0.000 0.243 167 D C 0.971 177.201 176.300 -0.117 0.000 1.146 167 D CA 0.737 54.646 54.000 -0.152 0.000 0.877 167 D CB 0.841 41.554 40.800 -0.144 0.000 1.176 167 D HN 0.602 nan 8.370 nan 0.000 0.461 168 S N 3.203 118.857 115.700 -0.075 0.000 2.447 168 S HA -0.154 4.316 4.470 -0.000 0.000 0.233 168 S C 1.437 176.006 174.600 -0.051 0.000 1.006 168 S CA 0.851 59.019 58.200 -0.053 0.000 0.957 168 S CB 0.016 63.195 63.200 -0.035 0.000 0.773 168 S HN 0.484 nan 8.310 nan 0.000 0.507 169 K N 1.040 121.406 120.400 -0.057 0.000 2.121 169 K HA 0.061 4.381 4.320 -0.000 0.000 0.203 169 K C 1.049 177.613 176.600 -0.061 0.000 1.041 169 K CA 1.199 57.456 56.287 -0.050 0.000 0.969 169 K CB 0.025 32.500 32.500 -0.042 0.000 0.799 169 K HN 0.581 nan 8.250 nan 0.000 0.456 170 D N -1.320 119.034 120.400 -0.077 0.000 2.431 170 D HA 0.089 4.729 4.640 -0.000 0.000 0.213 170 D C -0.312 175.915 176.300 -0.122 0.000 1.130 170 D CA -0.108 53.841 54.000 -0.084 0.000 0.834 170 D CB 0.654 41.415 40.800 -0.065 0.000 0.985 170 D HN -0.111 nan 8.370 nan 0.000 0.504 171 S N -0.761 114.851 115.700 -0.147 0.000 3.445 171 S HA -0.194 4.275 4.470 -0.000 0.000 0.319 171 S C 0.614 175.064 174.600 -0.250 0.000 1.209 171 S CA 1.150 59.230 58.200 -0.198 0.000 0.934 171 S CB -2.605 60.484 63.200 -0.184 0.000 0.999 171 S HN 0.840 nan 8.310 nan 0.000 0.582 172 T N -1.435 112.970 114.554 -0.249 0.000 2.897 172 T HA 0.753 5.102 4.350 -0.000 0.000 0.278 172 T C -0.280 174.100 174.700 -0.533 0.000 0.981 172 T CA -0.651 61.309 62.100 -0.233 0.000 0.973 172 T CB 0.998 69.805 68.868 -0.101 0.000 1.092 172 T HN 0.164 nan 8.240 nan 0.000 0.543 173 Y N -0.747 119.338 120.300 -0.358 0.000 2.549 173 Y HA 0.675 5.225 4.550 -0.000 0.000 0.339 173 Y C 0.503 175.962 175.900 -0.736 0.000 1.053 173 Y CA -0.867 56.926 58.100 -0.511 0.000 1.105 173 Y CB 2.534 40.636 38.460 -0.597 0.000 1.258 173 Y HN 0.754 nan 8.280 nan 0.000 0.478 174 S N 2.220 117.829 115.700 -0.152 0.000 2.569 174 S HA 0.691 5.161 4.470 -0.000 0.000 0.280 174 S C -1.322 173.422 174.600 0.241 0.000 1.111 174 S CA -0.878 57.348 58.200 0.042 0.000 0.887 174 S CB 1.868 65.092 63.200 0.040 0.000 1.095 174 S HN 0.651 nan 8.310 nan 0.000 0.476 175 M N 2.065 121.870 119.600 0.341 0.000 2.501 175 M HA 0.650 5.130 4.480 -0.000 0.000 0.293 175 M C -1.515 174.860 176.300 0.125 0.000 1.192 175 M CA -0.339 55.032 55.300 0.119 0.000 0.886 175 M CB 2.101 34.761 32.600 0.100 0.000 1.710 175 M HN 0.628 nan 8.290 nan 0.000 0.457 176 S N 1.993 117.688 115.700 -0.008 0.000 2.557 176 S HA 0.694 5.163 4.470 -0.000 0.000 0.291 176 S C -1.584 172.986 174.600 -0.051 0.000 1.116 176 S CA -0.446 57.822 58.200 0.114 0.000 0.992 176 S CB 1.846 65.199 63.200 0.256 0.000 1.028 176 S HN 0.745 nan 8.310 nan 0.000 0.484 177 S N 2.863 118.572 115.700 0.015 0.000 2.532 177 S HA 0.762 5.232 4.470 -0.000 0.000 0.299 177 S C -1.177 173.562 174.600 0.232 0.000 1.105 177 S CA -0.336 57.938 58.200 0.123 0.000 1.018 177 S CB 1.476 64.808 63.200 0.220 0.000 1.021 177 S HN 0.753 nan 8.310 nan 0.000 0.483 178 T N 4.620 119.237 114.554 0.105 0.000 2.841 178 T HA 0.477 4.826 4.350 -0.000 0.000 0.285 178 T C -1.218 173.303 174.700 -0.298 0.000 0.991 178 T CA -0.430 61.629 62.100 -0.068 0.000 0.966 178 T CB 1.175 69.989 68.868 -0.091 0.000 0.962 178 T HN 0.540 nan 8.240 nan 0.000 0.438 179 L N 3.804 124.618 121.223 -0.682 0.000 2.287 179 L HA 0.704 5.043 4.340 -0.000 0.000 0.287 179 L C -0.499 176.098 176.870 -0.455 0.000 1.022 179 L CA 0.160 54.521 54.840 -0.799 0.000 0.814 179 L CB 1.135 42.262 42.059 -1.554 0.000 1.217 179 L HN 0.595 nan 8.230 nan 0.000 0.420 180 T N 6.572 120.957 114.554 -0.282 0.000 2.792 180 T HA 0.717 5.067 4.350 -0.000 0.000 0.280 180 T C -0.249 174.378 174.700 -0.121 0.000 0.990 180 T CA -0.375 61.612 62.100 -0.189 0.000 0.960 180 T CB 1.023 69.809 68.868 -0.137 0.000 0.939 180 T HN 0.528 nan 8.240 nan 0.000 0.439 181 L N 1.408 122.578 121.223 -0.087 0.000 2.257 181 L HA 0.715 5.055 4.340 -0.000 0.000 0.257 181 L C 0.893 177.762 176.870 -0.003 0.000 1.033 181 L CA -1.458 53.376 54.840 -0.010 0.000 0.835 181 L CB 1.454 43.560 42.059 0.078 0.000 1.398 181 L HN 0.635 nan 8.230 nan 0.000 0.429 182 T N -3.403 111.172 114.554 0.035 0.000 2.788 182 T HA 0.135 4.485 4.350 -0.000 0.000 0.287 182 T C 0.822 175.559 174.700 0.062 0.000 1.007 182 T CA -0.535 61.583 62.100 0.030 0.000 1.005 182 T CB 1.196 70.085 68.868 0.035 0.000 1.012 182 T HN 0.707 nan 8.240 nan 0.000 0.530 183 K N 0.172 120.601 120.400 0.049 0.000 2.097 183 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 183 K C 1.290 177.975 176.600 0.142 0.000 1.049 183 K CA 1.761 58.099 56.287 0.084 0.000 0.933 183 K CB -0.355 32.175 32.500 0.049 0.000 0.717 183 K HN 0.592 nan 8.250 nan 0.000 0.442 184 D N 1.053 121.512 120.400 0.098 0.000 2.084 184 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 184 D C 1.810 178.175 176.300 0.109 0.000 0.985 184 D CA 1.233 55.284 54.000 0.085 0.000 0.826 184 D CB -0.276 40.554 40.800 0.050 0.000 0.978 184 D HN 0.360 nan 8.370 nan 0.000 0.456 185 E N -0.262 120.018 120.200 0.134 0.000 2.114 185 E HA -0.247 4.103 4.350 -0.000 0.000 0.199 185 E C 2.074 178.862 176.600 0.313 0.000 1.008 185 E CA 0.978 57.495 56.400 0.195 0.000 0.810 185 E CB -0.315 29.507 29.700 0.203 0.000 0.739 185 E HN 0.384 nan 8.360 nan 0.000 0.456 186 Y N 2.048 122.460 120.300 0.187 0.000 2.181 186 Y HA -0.170 4.379 4.550 -0.000 0.000 0.288 186 Y C 1.917 177.968 175.900 0.252 0.000 1.146 186 Y CA 1.593 59.838 58.100 0.242 0.000 1.164 186 Y CB 0.117 38.603 38.460 0.043 0.000 0.982 186 Y HN -0.035 nan 8.280 nan 0.000 0.515 187 E N -0.145 120.088 120.200 0.054 0.000 2.274 187 E HA -0.153 4.196 4.350 -0.000 0.000 0.194 187 E C 2.137 178.689 176.600 -0.080 0.000 0.996 187 E CA 0.484 56.856 56.400 -0.046 0.000 0.840 187 E CB -0.207 29.523 29.700 0.050 0.000 0.772 187 E HN 0.505 nan 8.360 nan 0.000 0.491 188 R N 0.171 120.620 120.500 -0.085 0.000 2.189 188 R HA -0.021 4.318 4.340 -0.000 0.000 0.218 188 R C 0.755 176.801 176.300 -0.423 0.000 1.074 188 R CA 0.744 56.692 56.100 -0.253 0.000 0.991 188 R CB 0.229 30.329 30.300 -0.333 0.000 0.883 188 R HN 0.235 nan 8.270 nan 0.000 0.457 189 H N -1.746 117.276 119.070 -0.080 0.000 2.812 189 H HA 0.137 4.693 4.556 -0.000 0.000 0.355 189 H C 0.107 175.328 175.328 -0.179 0.000 1.207 189 H CA -0.436 55.512 56.048 -0.167 0.000 1.217 189 H CB 1.730 31.321 29.762 -0.285 0.000 1.874 189 H HN 0.092 nan 8.280 nan 0.000 0.581 190 N N -1.394 117.243 118.700 -0.106 0.000 2.325 190 N HA -0.012 4.728 4.740 -0.000 0.000 0.220 190 N C -0.279 175.131 175.510 -0.166 0.000 1.176 190 N CA -0.156 52.849 53.050 -0.075 0.000 0.861 190 N CB 0.679 39.141 38.487 -0.043 0.000 1.230 190 N HN 0.153 nan 8.380 nan 0.000 0.479 191 S N -0.199 115.299 115.700 -0.336 0.000 2.422 191 S HA 0.398 4.868 4.470 -0.000 0.000 0.308 191 S C -1.766 172.437 174.600 -0.662 0.000 1.097 191 S CA -0.479 57.502 58.200 -0.366 0.000 1.099 191 S CB -0.035 63.026 63.200 -0.231 0.000 0.976 191 S HN 0.282 nan 8.310 nan 0.000 0.471 192 Y N 2.577 122.610 120.300 -0.446 0.000 2.326 192 Y HA 0.405 4.954 4.550 -0.000 0.000 0.331 192 Y C 0.621 176.364 175.900 -0.260 0.000 0.962 192 Y CA -0.592 57.282 58.100 -0.377 0.000 1.167 192 Y CB 1.988 40.044 38.460 -0.674 0.000 1.148 192 Y HN 0.416 nan 8.280 nan 0.000 0.463 193 T N 2.647 117.214 114.554 0.021 0.000 2.887 193 T HA 0.383 4.733 4.350 -0.000 0.000 0.288 193 T C -1.318 173.284 174.700 -0.164 0.000 1.021 193 T CA -0.580 61.491 62.100 -0.049 0.000 1.000 193 T CB 1.344 70.158 68.868 -0.090 0.000 1.034 193 T HN 0.704 nan 8.240 nan 0.000 0.467 194 c N 3.461 121.852 118.600 -0.349 0.000 2.322 194 c HA 0.635 5.205 4.570 -0.000 0.000 0.324 194 c C -0.264 173.582 174.090 -0.406 0.000 1.249 194 c CA -0.478 55.420 56.329 -0.719 0.000 1.453 194 c CB -0.501 41.535 42.510 -0.789 0.000 2.145 194 c HN 0.991 nan 8.230 nan 0.000 0.466 195 E N 3.677 123.655 120.200 -0.370 0.000 2.165 195 E HA 0.669 5.018 4.350 -0.000 0.000 0.266 195 E C -0.761 175.717 176.600 -0.203 0.000 0.889 195 E CA -0.244 56.023 56.400 -0.222 0.000 0.756 195 E CB 1.706 31.314 29.700 -0.154 0.000 1.131 195 E HN 0.897 nan 8.360 nan 0.000 0.411 196 A N 3.328 126.052 122.820 -0.161 0.000 2.304 196 A HA 0.502 4.822 4.320 -0.000 0.000 0.314 196 A C -0.582 176.949 177.584 -0.089 0.000 1.187 196 A CA -0.631 51.321 52.037 -0.142 0.000 0.810 196 A CB 1.312 20.208 19.000 -0.172 0.000 1.183 196 A HN 0.527 nan 8.150 nan 0.000 0.487 197 T N 2.931 117.447 114.554 -0.064 0.000 2.758 197 T HA 0.500 4.850 4.350 -0.000 0.000 0.285 197 T C -0.496 174.212 174.700 0.013 0.000 0.981 197 T CA -0.124 61.960 62.100 -0.027 0.000 0.965 197 T CB 0.385 69.234 68.868 -0.032 0.000 0.927 197 T HN 0.701 nan 8.240 nan 0.000 0.448 198 H N 1.985 120.999 119.070 -0.093 0.000 2.821 198 H HA 0.297 4.853 4.556 -0.000 0.000 0.373 198 H C 0.776 176.081 175.328 -0.037 0.000 1.165 198 H CA -0.769 55.225 56.048 -0.090 0.000 1.154 198 H CB 2.011 31.699 29.762 -0.123 0.000 1.765 198 H HN 0.665 nan 8.280 nan 0.000 0.549 199 K N 1.477 121.623 120.400 -0.422 0.000 2.442 199 K HA -0.089 4.231 4.320 -0.000 0.000 0.198 199 K C 0.838 177.400 176.600 -0.063 0.000 1.044 199 K CA 1.794 57.948 56.287 -0.222 0.000 0.948 199 K CB -0.005 32.337 32.500 -0.263 0.000 0.762 199 K HN 0.567 nan 8.250 nan 0.000 0.472 200 T N -1.477 113.120 114.554 0.072 0.000 3.072 200 T HA -0.038 4.312 4.350 -0.000 0.000 0.266 200 T C 0.825 175.584 174.700 0.099 0.000 1.127 200 T CA 0.353 62.551 62.100 0.163 0.000 1.107 200 T CB -0.243 68.811 68.868 0.310 0.000 0.910 200 T HN 0.300 nan 8.240 nan 0.000 0.513 201 S N -0.176 115.565 115.700 0.069 0.000 2.537 201 S HA 0.447 4.917 4.470 -0.000 0.000 0.271 201 S C 0.764 175.375 174.600 0.017 0.000 1.148 201 S CA -0.145 58.079 58.200 0.040 0.000 0.868 201 S CB 1.579 64.805 63.200 0.042 0.000 1.115 201 S HN 0.200 nan 8.310 nan 0.000 0.461 202 T N 0.793 115.352 114.554 0.009 0.000 2.701 202 T HA 0.084 4.434 4.350 -0.000 0.000 0.263 202 T C 1.093 175.790 174.700 -0.005 0.000 1.040 202 T CA 1.183 63.282 62.100 -0.001 0.000 1.147 202 T CB -1.122 67.745 68.868 -0.001 0.000 0.865 202 T HN 1.108 nan 8.240 nan 0.000 0.426 203 S N 3.171 118.869 115.700 -0.003 0.000 2.565 203 S HA 0.494 4.964 4.470 -0.000 0.000 0.276 203 S C -2.728 171.865 174.600 -0.012 0.000 1.326 203 S CA -1.562 56.632 58.200 -0.010 0.000 1.045 203 S CB 0.485 63.680 63.200 -0.009 0.000 0.918 203 S HN 0.193 nan 8.310 nan 0.000 0.505 204 P HA 0.265 nan 4.420 nan 0.000 0.270 204 P C -0.598 176.680 177.300 -0.038 0.000 1.223 204 P CA -0.397 62.683 63.100 -0.034 0.000 0.785 204 P CB 0.321 31.993 31.700 -0.047 0.000 0.923 205 I N 1.361 121.901 120.570 -0.050 0.000 2.342 205 I HA 0.203 4.373 4.170 -0.000 0.000 0.291 205 I C -0.224 175.849 176.117 -0.074 0.000 1.010 205 I CA -0.589 60.680 61.300 -0.052 0.000 1.308 205 I CB 1.016 38.982 38.000 -0.056 0.000 1.400 205 I HN -0.041 nan 8.210 nan 0.000 0.488 206 V N 7.293 127.169 119.914 -0.063 0.000 2.495 206 V HA 0.489 4.609 4.120 -0.000 0.000 0.298 206 V C -0.187 175.868 176.094 -0.065 0.000 1.031 206 V CA -0.743 61.512 62.300 -0.075 0.000 0.871 206 V CB 1.852 33.638 31.823 -0.062 0.000 0.988 206 V HN 0.559 nan 8.190 nan 0.000 0.432 207 K N 3.200 123.550 120.400 -0.083 0.000 2.507 207 K HA 0.766 5.086 4.320 -0.000 0.000 0.251 207 K C -0.619 175.960 176.600 -0.035 0.000 0.943 207 K CA -0.327 55.926 56.287 -0.056 0.000 0.794 207 K CB 2.272 34.729 32.500 -0.072 0.000 1.188 207 K HN 0.934 nan 8.250 nan 0.000 0.428 208 S N 1.127 116.840 115.700 0.021 0.000 2.752 208 S HA 0.860 5.330 4.470 -0.000 0.000 0.284 208 S C -0.988 173.717 174.600 0.176 0.000 1.189 208 S CA -0.872 57.354 58.200 0.042 0.000 0.835 208 S CB 1.485 64.656 63.200 -0.049 0.000 1.192 208 S HN 0.501 nan 8.310 nan 0.000 0.506 209 F N -1.051 118.960 119.950 0.101 0.000 2.741 209 F HA 0.814 5.340 4.527 -0.000 0.000 0.313 209 F C -1.555 174.330 175.800 0.141 0.000 1.153 209 F CA -0.979 57.080 58.000 0.100 0.000 0.931 209 F CB 0.824 39.883 39.000 0.100 0.000 1.335 209 F HN 0.648 nan 8.300 nan 0.000 0.460 210 N N 1.061 119.968 118.700 0.346 0.000 2.314 210 N HA 0.868 5.608 4.740 -0.000 0.000 0.304 210 N C -1.367 174.334 175.510 0.318 0.000 1.073 210 N CA -0.468 52.707 53.050 0.208 0.000 0.822 210 N CB 1.685 40.236 38.487 0.106 0.000 1.280 210 N HN 0.826 nan 8.380 nan 0.000 0.489 211 R N 0.000 120.627 120.500 0.212 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 56.197 56.100 0.162 0.000 0.921 211 R CB 0.000 30.396 30.300 0.161 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535