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 3cfd_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQTTSS LSASLGDRVT IScRASQDIS NYLNWYQQKP DGTVKLLIYY DATA SEQUENCE TSRLHSGVPS RFSGSGSGTD YSLTISNLDQ DDIATYFcQQ GTTLPPTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE 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 0.000 176.286 176.300 -0.023 0.000 2.045 1 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 1 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 2 I N 1.659 122.209 120.570 -0.034 0.000 2.396 2 I HA 0.138 4.299 4.170 -0.013 0.000 0.289 2 I C 0.588 176.684 176.117 -0.034 0.000 1.056 2 I CA -0.169 61.112 61.300 -0.031 0.000 1.365 2 I CB 0.845 38.821 38.000 -0.041 0.000 1.407 2 I HN 0.189 nan 8.210 nan 0.000 0.509 3 Q N 7.253 127.041 119.800 -0.020 0.000 2.279 3 Q HA 0.319 4.651 4.340 -0.013 0.000 0.256 3 Q C -1.068 174.922 176.000 -0.017 0.000 0.937 3 Q CA -0.638 55.155 55.803 -0.017 0.000 0.933 3 Q CB 0.862 29.596 28.738 -0.007 0.000 1.189 3 Q HN 0.484 nan 8.270 nan 0.000 0.417 4 M N 3.252 122.835 119.600 -0.029 0.000 2.149 4 M HA 0.335 4.807 4.480 -0.013 0.000 0.342 4 M C -0.851 175.443 176.300 -0.010 0.000 1.068 4 M CA -0.333 54.948 55.300 -0.031 0.000 0.991 4 M CB 1.280 33.836 32.600 -0.073 0.000 1.596 4 M HN 0.466 nan 8.290 nan 0.000 0.439 5 T N 3.484 118.048 114.554 0.017 0.000 2.809 5 T HA 0.455 4.797 4.350 -0.013 0.000 0.284 5 T C -0.186 174.556 174.700 0.069 0.000 0.992 5 T CA -0.653 61.468 62.100 0.035 0.000 0.957 5 T CB 1.368 70.258 68.868 0.036 0.000 0.942 5 T HN 0.485 nan 8.240 nan 0.000 0.439 6 Q N 1.972 121.823 119.800 0.085 0.000 2.431 6 Q HA 0.243 4.575 4.340 -0.013 0.000 0.249 6 Q C 1.246 177.314 176.000 0.113 0.000 1.025 6 Q CA -0.496 55.390 55.803 0.139 0.000 0.835 6 Q CB 0.936 29.792 28.738 0.196 0.000 1.207 6 Q HN 0.886 nan 8.270 nan 0.000 0.490 7 T N -1.787 112.827 114.554 0.101 0.000 2.833 7 T HA -0.086 4.256 4.350 -0.013 0.000 0.269 7 T C 0.963 175.709 174.700 0.078 0.000 1.054 7 T CA 0.796 62.941 62.100 0.076 0.000 1.135 7 T CB -0.023 68.883 68.868 0.064 0.000 0.869 7 T HN 0.306 nan 8.240 nan 0.000 0.466 8 T N 2.320 116.932 114.554 0.097 0.000 2.744 8 T HA 0.443 4.785 4.350 -0.013 0.000 0.291 8 T C 0.961 175.732 174.700 0.119 0.000 0.957 8 T CA -0.482 61.674 62.100 0.094 0.000 1.002 8 T CB 1.497 70.419 68.868 0.089 0.000 0.919 8 T HN 0.372 nan 8.240 nan 0.000 0.468 9 S N 1.731 117.492 115.700 0.103 0.000 2.492 9 S HA 0.200 4.662 4.470 -0.013 0.000 0.218 9 S C 0.882 175.554 174.600 0.121 0.000 1.016 9 S CA -0.426 57.845 58.200 0.120 0.000 0.916 9 S CB 0.441 63.698 63.200 0.094 0.000 0.791 9 S HN 0.458 nan 8.310 nan 0.000 0.513 10 S N 1.314 117.071 115.700 0.095 0.000 2.521 10 S HA 0.785 5.247 4.470 -0.013 0.000 0.295 10 S C -1.522 173.128 174.600 0.084 0.000 1.098 10 S CA -0.561 57.693 58.200 0.089 0.000 0.999 10 S CB 1.847 65.082 63.200 0.059 0.000 1.034 10 S HN 0.285 nan 8.310 nan 0.000 0.483 11 L N 2.666 123.946 121.223 0.095 0.000 2.493 11 L HA 0.741 5.073 4.340 -0.013 0.000 0.265 11 L C -0.951 175.973 176.870 0.091 0.000 0.954 11 L CA -0.022 54.867 54.840 0.082 0.000 0.844 11 L CB 2.050 44.157 42.059 0.080 0.000 1.302 11 L HN 0.595 nan 8.230 nan 0.000 0.405 12 S N 3.390 119.138 115.700 0.079 0.000 2.647 12 S HA 0.995 5.457 4.470 -0.013 0.000 0.300 12 S C -1.010 173.635 174.600 0.075 0.000 1.129 12 S CA 0.280 58.540 58.200 0.099 0.000 1.029 12 S CB 1.098 64.368 63.200 0.118 0.000 1.007 12 S HN 1.171 nan 8.310 nan 0.000 0.484 13 A N 3.245 126.105 122.820 0.067 0.000 2.593 13 A HA 0.871 5.183 4.320 -0.013 0.000 0.290 13 A C -0.583 177.017 177.584 0.025 0.000 1.126 13 A CA -0.715 51.343 52.037 0.034 0.000 0.695 13 A CB 1.492 20.495 19.000 0.005 0.000 1.290 13 A HN 0.687 nan 8.150 nan 0.000 0.414 14 S N -0.156 115.548 115.700 0.007 0.000 2.654 14 S HA 0.586 5.048 4.470 -0.013 0.000 0.283 14 S C -0.026 174.560 174.600 -0.024 0.000 1.180 14 S CA -0.561 57.636 58.200 -0.006 0.000 1.021 14 S CB 0.750 63.948 63.200 -0.003 0.000 1.018 14 S HN 0.541 nan 8.310 nan 0.000 0.532 15 L N 1.972 123.176 121.223 -0.031 0.000 2.540 15 L HA 0.297 4.629 4.340 -0.013 0.000 0.276 15 L C 1.577 178.423 176.870 -0.040 0.000 1.212 15 L CA 0.777 55.594 54.840 -0.038 0.000 0.893 15 L CB -0.357 41.679 42.059 -0.038 0.000 1.138 15 L HN 1.091 nan 8.230 nan 0.000 0.491 16 G N 1.574 110.343 108.800 -0.051 0.000 2.268 16 G HA2 -0.250 3.702 3.960 -0.013 0.000 0.240 16 G HA3 -0.250 3.702 3.960 -0.013 0.000 0.240 16 G C 0.224 175.087 174.900 -0.061 0.000 1.010 16 G CA -0.038 45.030 45.100 -0.054 0.000 0.618 16 G HN 0.606 nan 8.290 nan 0.000 0.516 17 D N 0.267 120.633 120.400 -0.057 0.000 2.363 17 D HA 0.474 5.106 4.640 -0.013 0.000 0.240 17 D C 0.929 177.178 176.300 -0.085 0.000 1.236 17 D CA 0.117 54.081 54.000 -0.059 0.000 0.927 17 D CB 0.420 41.194 40.800 -0.044 0.000 1.150 17 D HN 0.582 nan 8.370 nan 0.000 0.458 18 R N 0.255 120.706 120.500 -0.083 0.000 2.387 18 R HA 0.535 4.867 4.340 -0.013 0.000 0.314 18 R C -1.638 174.601 176.300 -0.102 0.000 0.958 18 R CA -0.646 55.390 56.100 -0.107 0.000 0.846 18 R CB 0.796 31.040 30.300 -0.093 0.000 1.147 18 R HN 0.179 nan 8.270 nan 0.000 0.447 19 V N 2.070 121.903 119.914 -0.137 0.000 2.680 19 V HA 0.495 4.607 4.120 -0.013 0.000 0.309 19 V C -0.259 175.745 176.094 -0.150 0.000 1.052 19 V CA -0.884 61.341 62.300 -0.125 0.000 0.908 19 V CB 1.923 33.665 31.823 -0.135 0.000 1.001 19 V HN 0.791 nan 8.190 nan 0.000 0.431 20 T N 4.943 119.431 114.554 -0.110 0.000 2.792 20 T HA 0.713 5.055 4.350 -0.013 0.000 0.280 20 T C -0.486 174.163 174.700 -0.085 0.000 0.990 20 T CA -0.112 61.921 62.100 -0.111 0.000 0.960 20 T CB 0.912 69.740 68.868 -0.067 0.000 0.939 20 T HN 0.492 nan 8.240 nan 0.000 0.439 21 I N 3.188 123.681 120.570 -0.129 0.000 2.406 21 I HA 0.435 4.597 4.170 -0.013 0.000 0.290 21 I C 0.409 176.582 176.117 0.093 0.000 0.999 21 I CA -0.701 60.579 61.300 -0.034 0.000 1.124 21 I CB 1.883 39.829 38.000 -0.089 0.000 1.289 21 I HN 0.597 nan 8.210 nan 0.000 0.441 22 S N 5.274 121.099 115.700 0.209 0.000 2.593 22 S HA 0.692 5.154 4.470 -0.013 0.000 0.297 22 S C -0.753 174.080 174.600 0.388 0.000 1.112 22 S CA -0.627 57.743 58.200 0.284 0.000 1.043 22 S CB 1.962 65.259 63.200 0.163 0.000 1.054 22 S HN 0.772 nan 8.310 nan 0.000 0.516 23 c N 3.093 121.929 118.600 0.393 0.000 2.609 23 c HA 0.799 5.361 4.570 -0.013 0.000 0.313 23 c C -0.679 173.540 174.090 0.215 0.000 1.175 23 c CA -0.462 56.025 56.329 0.264 0.000 1.434 23 c CB 1.023 43.596 42.510 0.106 0.000 2.005 23 c HN 1.148 nan 8.230 nan 0.000 0.471 24 R N 3.551 124.135 120.500 0.140 0.000 2.686 24 R HA 0.788 5.120 4.340 -0.013 0.000 0.286 24 R C -0.892 175.463 176.300 0.091 0.000 0.969 24 R CA -0.201 55.972 56.100 0.121 0.000 0.898 24 R CB 1.943 32.291 30.300 0.079 0.000 1.183 24 R HN 0.954 nan 8.270 nan 0.000 0.456 25 A N 1.283 124.167 122.820 0.107 0.000 2.340 25 A HA 0.322 4.634 4.320 -0.013 0.000 0.331 25 A C 0.730 178.343 177.584 0.049 0.000 1.140 25 A CA -0.494 51.583 52.037 0.067 0.000 0.801 25 A CB 1.519 20.573 19.000 0.090 0.000 1.234 25 A HN 0.907 nan 8.150 nan 0.000 0.469 26 S N 0.639 116.354 115.700 0.025 0.000 2.447 26 S HA -0.041 4.421 4.470 -0.013 0.000 0.233 26 S C 0.671 175.284 174.600 0.022 0.000 1.006 26 S CA 1.190 59.401 58.200 0.019 0.000 0.957 26 S CB -0.456 62.748 63.200 0.008 0.000 0.773 26 S HN 0.945 nan 8.310 nan 0.000 0.507 27 Q N -0.161 119.656 119.800 0.029 0.000 2.615 27 Q HA 0.467 4.799 4.340 -0.013 0.000 0.298 27 Q C -1.841 174.194 176.000 0.058 0.000 1.023 27 Q CA -1.063 54.760 55.803 0.033 0.000 0.768 27 Q CB 0.513 29.265 28.738 0.022 0.000 1.500 27 Q HN 0.012 nan 8.270 nan 0.000 0.441 28 D N 1.132 121.567 120.400 0.060 0.000 2.450 28 D HA 0.092 4.724 4.640 -0.013 0.000 0.247 28 D C 0.345 176.709 176.300 0.108 0.000 1.162 28 D CA 0.069 54.122 54.000 0.087 0.000 0.879 28 D CB 0.537 41.377 40.800 0.067 0.000 1.163 28 D HN 0.601 nan 8.370 nan 0.000 0.472 29 I N -0.592 120.077 120.570 0.166 0.000 4.050 29 I HA 0.228 4.390 4.170 -0.013 0.000 0.327 29 I C 0.137 176.401 176.117 0.245 0.000 1.473 29 I CA -0.661 60.735 61.300 0.160 0.000 1.124 29 I CB -0.100 37.950 38.000 0.085 0.000 1.129 29 I HN 0.158 nan 8.210 nan 0.000 0.428 30 S N 2.240 118.081 115.700 0.236 0.000 3.549 30 S HA -0.285 4.177 4.470 -0.013 0.000 0.366 30 S C 0.632 175.309 174.600 0.129 0.000 1.012 30 S CA 1.329 59.657 58.200 0.214 0.000 1.141 30 S CB -2.033 61.338 63.200 0.285 0.000 0.910 30 S HN 0.972 nan 8.310 nan 0.000 0.471 31 N N -2.780 115.997 118.700 0.128 0.000 2.936 31 N HA -0.219 4.513 4.740 -0.013 0.000 0.236 31 N C -0.414 174.939 175.510 -0.260 0.000 0.930 31 N CA 1.409 54.379 53.050 -0.133 0.000 0.966 31 N CB -1.219 36.999 38.487 -0.449 0.000 1.090 31 N HN 0.671 nan 8.380 nan 0.000 0.592 32 Y N 0.955 121.277 120.300 0.036 0.000 2.603 32 Y HA 0.358 4.900 4.550 -0.014 0.000 0.341 32 Y C 0.161 175.969 175.900 -0.153 0.000 1.272 32 Y CA 0.009 58.158 58.100 0.081 0.000 1.891 32 Y CB 0.000 38.505 38.460 0.074 0.000 1.910 32 Y HN 0.159 nan 8.280 nan 0.000 0.432 33 L N 2.558 123.667 121.223 -0.189 0.000 2.385 33 L HA 0.577 4.909 4.340 -0.013 0.000 0.273 33 L C -1.269 175.448 176.870 -0.254 0.000 0.990 33 L CA -0.451 54.149 54.840 -0.401 0.000 0.821 33 L CB 1.094 42.606 42.059 -0.912 0.000 1.279 33 L HN 0.226 nan 8.230 nan 0.000 0.412 34 N N 3.440 121.989 118.700 -0.252 0.000 2.335 34 N HA 0.500 5.232 4.740 -0.013 0.000 0.304 34 N C -1.793 173.527 175.510 -0.317 0.000 1.135 34 N CA -0.290 52.648 53.050 -0.188 0.000 0.817 34 N CB 1.599 40.027 38.487 -0.098 0.000 1.294 34 N HN 0.522 nan 8.380 nan 0.000 0.497 35 W N 0.552 121.733 121.300 -0.198 0.000 2.736 35 W HA 0.488 5.140 4.660 -0.014 0.000 0.335 35 W C -0.845 175.508 176.519 -0.276 0.000 1.059 35 W CA -0.509 56.804 57.345 -0.053 0.000 1.226 35 W CB 1.173 30.658 29.460 0.040 0.000 1.416 35 W HN 0.361 nan 8.180 nan 0.000 0.505 36 Y N 1.028 121.604 120.300 0.460 0.000 2.512 36 Y HA 0.348 4.890 4.550 -0.014 0.000 0.348 36 Y C -0.247 175.741 175.900 0.148 0.000 0.990 36 Y CA -1.345 56.905 58.100 0.249 0.000 1.033 36 Y CB 2.308 40.904 38.460 0.226 0.000 1.259 36 Y HN 0.266 nan 8.280 nan 0.000 0.461 37 Q N 2.761 122.631 119.800 0.118 0.000 2.333 37 Q HA 0.315 4.647 4.340 -0.013 0.000 0.265 37 Q C -1.428 174.422 176.000 -0.250 0.000 0.989 37 Q CA -0.799 54.886 55.803 -0.197 0.000 0.842 37 Q CB 1.575 30.207 28.738 -0.176 0.000 1.262 37 Q HN 0.787 nan 8.270 nan 0.000 0.451 38 Q N 3.967 123.505 119.800 -0.437 0.000 2.347 38 Q HA 0.266 4.598 4.340 -0.013 0.000 0.262 38 Q C -0.922 174.889 176.000 -0.316 0.000 0.980 38 Q CA -0.729 54.845 55.803 -0.381 0.000 0.867 38 Q CB 0.964 29.371 28.738 -0.551 0.000 1.242 38 Q HN 0.379 nan 8.270 nan 0.000 0.453 39 K N 3.780 124.059 120.400 -0.202 0.000 2.168 39 K HA 0.171 4.483 4.320 -0.013 0.000 0.258 39 K C -1.856 174.675 176.600 -0.115 0.000 1.010 39 K CA -1.977 54.225 56.287 -0.143 0.000 0.929 39 K CB 0.573 33.018 32.500 -0.091 0.000 0.998 39 K HN 0.449 nan 8.250 nan 0.000 0.479 40 P HA -0.155 nan 4.420 nan 0.000 0.219 40 P C 0.394 177.669 177.300 -0.042 0.000 1.146 40 P CA 1.172 64.241 63.100 -0.052 0.000 0.808 40 P CB 0.158 31.840 31.700 -0.029 0.000 0.779 41 D N -1.546 118.828 120.400 -0.045 0.000 2.378 41 D HA 0.010 4.642 4.640 -0.013 0.000 0.227 41 D C 1.480 177.754 176.300 -0.043 0.000 1.012 41 D CA 0.954 54.932 54.000 -0.036 0.000 0.905 41 D CB -0.956 39.825 40.800 -0.032 0.000 0.895 41 D HN 0.252 nan 8.370 nan 0.000 0.532 42 G N -0.073 108.689 108.800 -0.063 0.000 2.194 42 G HA2 -0.256 3.696 3.960 -0.013 0.000 0.236 42 G HA3 -0.256 3.696 3.960 -0.013 0.000 0.236 42 G C 0.471 175.323 174.900 -0.080 0.000 0.987 42 G CA 0.305 45.362 45.100 -0.072 0.000 0.635 42 G HN 0.782 nan 8.290 nan 0.000 0.520 43 T N -0.757 113.754 114.554 -0.071 0.000 2.916 43 T HA 0.557 4.899 4.350 -0.013 0.000 0.303 43 T C 0.108 174.760 174.700 -0.080 0.000 1.025 43 T CA 0.049 62.112 62.100 -0.061 0.000 1.142 43 T CB 2.433 71.275 68.868 -0.043 0.000 0.947 43 T HN 0.901 nan 8.240 nan 0.000 0.544 44 V N 3.503 123.382 119.914 -0.060 0.000 2.604 44 V HA 0.579 4.691 4.120 -0.013 0.000 0.305 44 V C -0.046 176.060 176.094 0.019 0.000 1.043 44 V CA -0.912 61.358 62.300 -0.051 0.000 0.888 44 V CB 1.862 33.639 31.823 -0.077 0.000 0.995 44 V HN 0.924 nan 8.190 nan 0.000 0.429 45 K N 3.328 123.764 120.400 0.059 0.000 2.427 45 K HA 0.572 4.884 4.320 -0.013 0.000 0.252 45 K C -1.300 175.386 176.600 0.144 0.000 0.931 45 K CA -0.944 55.393 56.287 0.084 0.000 0.793 45 K CB 2.640 35.157 32.500 0.027 0.000 1.211 45 K HN 0.496 nan 8.250 nan 0.000 0.426 46 L N 4.323 125.594 121.223 0.080 0.000 2.360 46 L HA 0.167 4.498 4.340 -0.013 0.000 0.276 46 L C 0.069 176.890 176.870 -0.081 0.000 1.121 46 L CA 0.493 55.254 54.840 -0.132 0.000 0.845 46 L CB 0.246 42.083 42.059 -0.370 0.000 1.143 46 L HN 0.761 nan 8.230 nan 0.000 0.452 47 L N 5.004 126.163 121.223 -0.107 0.000 2.356 47 L HA 0.350 4.682 4.340 -0.013 0.000 0.193 47 L C 0.220 177.126 176.870 0.060 0.000 1.087 47 L CA 0.238 55.037 54.840 -0.067 0.000 0.817 47 L CB 0.085 42.063 42.059 -0.135 0.000 1.035 47 L HN 0.462 nan 8.230 nan 0.000 0.482 48 I N -0.463 120.165 120.570 0.097 0.000 2.607 48 I HA 0.229 4.391 4.170 -0.013 0.000 0.290 48 I C -1.444 174.780 176.117 0.179 0.000 1.129 48 I CA -0.845 60.555 61.300 0.166 0.000 1.042 48 I CB 2.411 40.531 38.000 0.199 0.000 1.242 48 I HN -0.012 nan 8.210 nan 0.000 0.421 49 Y N 4.574 124.912 120.300 0.063 0.000 2.509 49 Y HA 0.557 5.099 4.550 -0.014 0.000 0.341 49 Y C -0.081 175.909 175.900 0.149 0.000 1.038 49 Y CA -1.953 56.182 58.100 0.058 0.000 1.089 49 Y CB 0.393 38.881 38.460 0.046 0.000 1.241 49 Y HN 0.570 nan 8.280 nan 0.000 0.468 50 Y N 2.332 122.619 120.300 -0.022 0.000 3.234 50 Y HA -0.329 4.213 4.550 -0.014 0.000 0.207 50 Y C 0.826 176.637 175.900 -0.148 0.000 1.316 50 Y CA 1.283 59.300 58.100 -0.138 0.000 1.309 50 Y CB -1.753 36.616 38.460 -0.152 0.000 1.408 50 Y HN 1.111 nan 8.280 nan 0.000 0.544 51 T N -2.821 111.659 114.554 -0.124 0.000 12.788 51 T HA -0.319 4.022 4.350 -0.013 0.000 0.415 51 T C 0.852 175.576 174.700 0.040 0.000 1.469 51 T CA 2.817 64.891 62.100 -0.042 0.000 2.411 51 T CB -1.712 67.098 68.868 -0.097 0.000 2.796 51 T HN 1.339 nan 8.240 nan 0.000 0.707 52 S N 0.627 116.284 115.700 -0.073 0.000 2.817 52 S HA 0.386 4.848 4.470 -0.013 0.000 0.262 52 S C 0.098 174.635 174.600 -0.106 0.000 1.051 52 S CA -0.646 57.524 58.200 -0.049 0.000 1.185 52 S CB 0.605 63.774 63.200 -0.052 0.000 1.152 52 S HN 0.586 nan 8.310 nan 0.000 0.653 53 R N 1.046 121.393 120.500 -0.255 0.000 2.308 53 R HA 0.496 4.828 4.340 -0.013 0.000 0.305 53 R C -1.099 175.048 176.300 -0.254 0.000 1.053 53 R CA -0.566 55.304 56.100 -0.383 0.000 0.957 53 R CB 0.773 30.573 30.300 -0.833 0.000 1.022 53 R HN 0.206 nan 8.270 nan 0.000 0.461 54 L N 3.114 124.321 121.223 -0.026 0.000 2.367 54 L HA 0.091 4.423 4.340 -0.013 0.000 0.275 54 L C 0.509 177.560 176.870 0.301 0.000 1.129 54 L CA -0.067 54.845 54.840 0.119 0.000 0.839 54 L CB 0.169 42.283 42.059 0.092 0.000 1.133 54 L HN 0.473 nan 8.230 nan 0.000 0.453 55 H N 2.111 121.323 119.070 0.237 0.000 2.790 55 H HA 0.090 4.638 4.556 -0.014 0.000 0.358 55 H C 0.325 175.717 175.328 0.107 0.000 1.103 55 H CA 0.078 56.246 56.048 0.201 0.000 1.426 55 H CB 0.808 30.633 29.762 0.105 0.000 1.424 55 H HN 0.626 nan 8.280 nan 0.000 0.599 56 S N 2.615 118.020 115.700 -0.492 0.000 2.593 56 S HA 0.218 4.680 4.470 -0.013 0.000 0.300 56 S C 1.406 175.828 174.600 -0.297 0.000 1.267 56 S CA 1.117 59.104 58.200 -0.356 0.000 1.065 56 S CB -0.814 62.158 63.200 -0.379 0.000 0.807 56 S HN 1.212 nan 8.310 nan 0.000 0.499 57 G N 3.045 111.777 108.800 -0.115 0.000 2.258 57 G HA2 -0.243 3.709 3.960 -0.013 0.000 0.233 57 G HA3 -0.243 3.709 3.960 -0.013 0.000 0.233 57 G C 0.148 175.048 174.900 0.000 0.000 1.006 57 G CA -0.025 45.045 45.100 -0.051 0.000 0.620 57 G HN 1.097 nan 8.290 nan 0.000 0.511 58 V N 3.614 123.534 119.914 0.011 0.000 2.572 58 V HA 0.395 4.506 4.120 -0.013 0.000 0.291 58 V C -1.127 175.033 176.094 0.110 0.000 1.039 58 V CA -0.823 61.500 62.300 0.037 0.000 1.055 58 V CB 0.940 32.768 31.823 0.009 0.000 0.969 58 V HN 0.253 nan 8.190 nan 0.000 0.482 59 P HA 0.101 nan 4.420 nan 0.000 0.269 59 P C 0.776 178.209 177.300 0.222 0.000 1.209 59 P CA -0.126 63.095 63.100 0.202 0.000 0.776 59 P CB 0.487 32.326 31.700 0.231 0.000 0.876 60 S N 2.132 117.899 115.700 0.111 0.000 2.515 60 S HA -0.151 4.311 4.470 -0.013 0.000 0.231 60 S C 1.433 176.053 174.600 0.033 0.000 0.987 60 S CA 0.293 58.537 58.200 0.073 0.000 0.936 60 S CB -0.707 62.514 63.200 0.035 0.000 0.766 60 S HN 0.568 nan 8.310 nan 0.000 0.528 61 R N -0.030 120.462 120.500 -0.013 0.000 2.280 61 R HA 0.149 4.481 4.340 -0.013 0.000 0.207 61 R C -0.473 175.659 176.300 -0.281 0.000 1.043 61 R CA 0.244 56.250 56.100 -0.157 0.000 1.006 61 R CB -0.564 29.598 30.300 -0.231 0.000 0.885 61 R HN 0.386 nan 8.270 nan 0.000 0.467 62 F N 1.959 121.876 119.950 -0.055 0.000 2.410 62 F HA 0.298 4.817 4.527 -0.014 0.000 0.348 62 F C 0.570 176.323 175.800 -0.078 0.000 1.106 62 F CA -0.118 57.832 58.000 -0.084 0.000 1.163 62 F CB 1.587 40.556 39.000 -0.051 0.000 1.129 62 F HN 0.113 nan 8.300 nan 0.000 0.516 63 S N 1.613 117.340 115.700 0.044 0.000 2.570 63 S HA 0.924 5.386 4.470 -0.013 0.000 0.270 63 S C -0.843 173.732 174.600 -0.041 0.000 1.149 63 S CA -0.683 57.520 58.200 0.005 0.000 0.837 63 S CB 1.752 64.938 63.200 -0.022 0.000 1.124 63 S HN 0.980 nan 8.310 nan 0.000 0.465 64 G N 0.288 109.087 108.800 -0.001 0.000 2.612 64 G HA2 0.775 4.727 3.960 -0.013 0.000 0.298 64 G HA3 0.775 4.727 3.960 -0.013 0.000 0.298 64 G C -0.871 174.073 174.900 0.074 0.000 1.336 64 G CA -0.367 44.760 45.100 0.045 0.000 0.953 64 G HN 1.663 nan 8.290 nan 0.000 0.482 65 S N -1.178 114.599 115.700 0.129 0.000 2.656 65 S HA 0.979 5.440 4.470 -0.013 0.000 0.273 65 S C -0.140 174.550 174.600 0.149 0.000 1.168 65 S CA -0.245 58.011 58.200 0.093 0.000 0.817 65 S CB 1.748 64.963 63.200 0.026 0.000 1.146 65 S HN 2.590 nan 8.310 nan 0.000 0.475 66 G N -0.137 108.681 108.800 0.030 0.000 2.340 66 G HA2 0.489 4.441 3.960 -0.013 0.000 0.527 66 G HA3 0.489 4.441 3.960 -0.013 0.000 0.527 66 G C -0.799 173.953 174.900 -0.247 0.000 1.381 66 G CA -0.048 44.955 45.100 -0.162 0.000 1.001 66 G HN 2.133 nan 8.290 nan 0.000 0.626 67 S N -1.041 114.345 115.700 -0.523 0.000 2.615 67 S HA 0.970 5.432 4.470 -0.013 0.000 0.269 67 S C 1.152 175.504 174.600 -0.414 0.000 1.161 67 S CA 0.623 58.629 58.200 -0.324 0.000 0.817 67 S CB 1.316 64.426 63.200 -0.150 0.000 1.131 67 S HN 2.962 nan 8.310 nan 0.000 0.467 68 G N 1.633 110.361 108.800 -0.120 0.000 2.646 68 G HA2 -0.401 3.551 3.960 -0.013 0.000 0.324 68 G HA3 -0.401 3.551 3.960 -0.013 0.000 0.324 68 G C 1.003 175.906 174.900 0.005 0.000 1.195 68 G CA 2.171 47.246 45.100 -0.043 0.000 0.976 68 G HN 2.183 nan 8.290 nan 0.000 0.546 69 T N -2.089 112.425 114.554 -0.067 0.000 2.990 69 T HA 0.406 4.748 4.350 -0.013 0.000 0.250 69 T C 0.196 174.869 174.700 -0.046 0.000 1.041 69 T CA 1.136 63.257 62.100 0.035 0.000 1.010 69 T CB 0.460 69.345 68.868 0.028 0.000 1.003 69 T HN 0.440 nan 8.240 nan 0.000 0.499 70 D N 1.041 121.244 120.400 -0.330 0.000 2.217 70 D HA 0.576 5.208 4.640 -0.013 0.000 0.243 70 D C -1.237 174.690 176.300 -0.622 0.000 1.054 70 D CA -0.297 53.542 54.000 -0.268 0.000 0.838 70 D CB 1.050 41.758 40.800 -0.154 0.000 1.162 70 D HN 0.305 nan 8.370 nan 0.000 0.472 71 Y N -0.211 120.144 120.300 0.092 0.000 2.553 71 Y HA 0.510 5.052 4.550 -0.013 0.000 0.347 71 Y C 0.078 176.149 175.900 0.286 0.000 1.019 71 Y CA -0.927 57.269 58.100 0.160 0.000 1.032 71 Y CB 2.193 40.731 38.460 0.130 0.000 1.284 71 Y HN 0.284 nan 8.280 nan 0.000 0.466 72 S N 1.737 117.714 115.700 0.462 0.000 2.540 72 S HA 0.709 5.171 4.470 -0.013 0.000 0.275 72 S C -1.937 172.733 174.600 0.116 0.000 1.123 72 S CA -0.777 57.613 58.200 0.317 0.000 0.907 72 S CB 1.839 65.108 63.200 0.115 0.000 1.081 72 S HN 0.623 nan 8.310 nan 0.000 0.476 73 L N 2.311 123.290 121.223 -0.406 0.000 2.295 73 L HA 0.732 5.064 4.340 -0.013 0.000 0.285 73 L C -0.580 176.025 176.870 -0.440 0.000 1.035 73 L CA 0.360 54.699 54.840 -0.835 0.000 0.806 73 L CB 1.601 42.573 42.059 -1.812 0.000 1.214 73 L HN 0.903 nan 8.230 nan 0.000 0.426 74 T N 6.747 121.120 114.554 -0.300 0.000 2.786 74 T HA 0.590 4.932 4.350 -0.013 0.000 0.283 74 T C -0.277 174.262 174.700 -0.269 0.000 0.992 74 T CA -0.073 61.886 62.100 -0.234 0.000 0.954 74 T CB 0.541 69.318 68.868 -0.151 0.000 0.934 74 T HN 0.432 nan 8.240 nan 0.000 0.440 75 I N 3.460 123.828 120.570 -0.337 0.000 2.355 75 I HA 0.415 4.577 4.170 -0.013 0.000 0.288 75 I C 0.635 176.537 176.117 -0.358 0.000 0.999 75 I CA -0.641 60.363 61.300 -0.493 0.000 1.163 75 I CB 1.332 38.981 38.000 -0.585 0.000 1.316 75 I HN 0.597 nan 8.210 nan 0.000 0.454 76 S N 3.844 119.343 115.700 -0.334 0.000 2.718 76 S HA 0.453 4.915 4.470 -0.013 0.000 0.300 76 S C 0.375 174.845 174.600 -0.216 0.000 1.117 76 S CA -0.748 57.320 58.200 -0.221 0.000 1.002 76 S CB 1.375 64.478 63.200 -0.162 0.000 1.092 76 S HN 0.718 nan 8.310 nan 0.000 0.542 77 N N -0.259 118.353 118.700 -0.147 0.000 2.686 77 N HA -0.166 4.566 4.740 -0.013 0.000 0.261 77 N C -0.706 174.722 175.510 -0.136 0.000 1.001 77 N CA 0.178 53.157 53.050 -0.118 0.000 0.764 77 N CB -1.513 36.913 38.487 -0.102 0.000 0.898 77 N HN 0.766 nan 8.380 nan 0.000 0.544 78 L N 0.851 121.994 121.223 -0.133 0.000 2.525 78 L HA 0.194 4.526 4.340 -0.013 0.000 0.278 78 L C 0.652 177.473 176.870 -0.081 0.000 1.218 78 L CA 0.779 55.541 54.840 -0.130 0.000 0.878 78 L CB 0.443 42.440 42.059 -0.103 0.000 1.127 78 L HN 0.275 nan 8.230 nan 0.000 0.492 79 D N 2.313 122.675 120.400 -0.062 0.000 2.269 79 D HA 0.092 4.724 4.640 -0.013 0.000 0.244 79 D C 0.243 176.543 176.300 0.001 0.000 0.992 79 D CA -0.487 53.498 54.000 -0.025 0.000 0.894 79 D CB 2.047 42.843 40.800 -0.006 0.000 1.248 79 D HN 0.586 nan 8.370 nan 0.000 0.468 80 Q N 1.414 121.211 119.800 -0.005 0.000 2.181 80 Q HA -0.178 4.153 4.340 -0.013 0.000 0.205 80 Q C 1.068 177.076 176.000 0.012 0.000 0.980 80 Q CA 1.650 57.449 55.803 -0.008 0.000 0.862 80 Q CB -0.268 28.457 28.738 -0.020 0.000 0.905 80 Q HN 0.591 nan 8.270 nan 0.000 0.429 81 D N -0.778 119.642 120.400 0.032 0.000 2.312 81 D HA -0.104 4.528 4.640 -0.013 0.000 0.211 81 D C 0.358 176.717 176.300 0.098 0.000 0.964 81 D CA 0.770 54.802 54.000 0.053 0.000 0.877 81 D CB 0.075 40.913 40.800 0.063 0.000 0.924 81 D HN 0.188 nan 8.370 nan 0.000 0.515 82 D N -0.104 120.374 120.400 0.130 0.000 2.349 82 D HA 0.027 4.659 4.640 -0.013 0.000 0.224 82 D C 0.326 176.768 176.300 0.237 0.000 1.029 82 D CA 0.024 54.170 54.000 0.244 0.000 0.879 82 D CB -0.048 40.884 40.800 0.221 0.000 0.906 82 D HN 0.385 nan 8.370 nan 0.000 0.528 83 I N 1.587 122.230 120.570 0.120 0.000 2.792 83 I HA 0.048 4.210 4.170 -0.013 0.000 0.284 83 I C 0.661 176.804 176.117 0.043 0.000 1.166 83 I CA 0.338 61.690 61.300 0.086 0.000 1.375 83 I CB -0.133 37.881 38.000 0.025 0.000 1.421 83 I HN -0.064 nan 8.210 nan 0.000 0.544 84 A N 4.458 127.300 122.820 0.035 0.000 2.483 84 A HA 0.707 5.018 4.320 -0.013 0.000 0.294 84 A C -0.689 176.756 177.584 -0.232 0.000 1.077 84 A CA -0.654 51.268 52.037 -0.191 0.000 0.633 84 A CB 1.169 19.907 19.000 -0.436 0.000 1.318 84 A HN 0.362 nan 8.150 nan 0.000 0.455 85 T N 1.000 115.319 114.554 -0.393 0.000 2.794 85 T HA 0.628 4.970 4.350 -0.013 0.000 0.280 85 T C -1.542 172.865 174.700 -0.489 0.000 0.987 85 T CA 0.279 62.214 62.100 -0.276 0.000 0.993 85 T CB 0.344 69.085 68.868 -0.212 0.000 0.939 85 T HN 0.349 nan 8.240 nan 0.000 0.449 86 Y N 2.469 122.841 120.300 0.120 0.000 2.328 86 Y HA 0.583 5.125 4.550 -0.013 0.000 0.336 86 Y C -0.506 175.766 175.900 0.619 0.000 0.960 86 Y CA -1.216 57.048 58.100 0.274 0.000 1.134 86 Y CB 0.936 39.542 38.460 0.243 0.000 1.166 86 Y HN 0.477 nan 8.280 nan 0.000 0.464 87 F N 2.571 122.841 119.950 0.532 0.000 2.508 87 F HA 0.555 5.074 4.527 -0.013 0.000 0.325 87 F C 0.391 176.449 175.800 0.431 0.000 1.090 87 F CA -2.101 56.156 58.000 0.429 0.000 0.945 87 F CB 1.069 40.259 39.000 0.316 0.000 1.156 87 F HN 0.583 nan 8.300 nan 0.000 0.463 88 c N 2.433 121.165 118.600 0.219 0.000 2.345 88 c HA 0.876 5.438 4.570 -0.013 0.000 0.370 88 c C -0.580 173.451 174.090 -0.099 0.000 1.209 88 c CA -0.474 55.644 56.329 -0.351 0.000 2.133 88 c CB 1.743 43.644 42.510 -1.015 0.000 2.293 88 c HN 0.854 nan 8.230 nan 0.000 0.544 89 Q N 1.497 121.153 119.800 -0.240 0.000 2.313 89 Q HA 0.326 4.658 4.340 -0.013 0.000 0.260 89 Q C -1.560 174.252 176.000 -0.314 0.000 0.972 89 Q CA 0.002 55.613 55.803 -0.321 0.000 0.886 89 Q CB 2.083 30.632 28.738 -0.316 0.000 1.373 89 Q HN 1.002 nan 8.270 nan 0.000 0.416 90 Q N 1.385 120.995 119.800 -0.316 0.000 2.286 90 Q HA 0.568 4.900 4.340 -0.013 0.000 0.257 90 Q C 0.330 176.223 176.000 -0.178 0.000 0.941 90 Q CA 0.335 56.006 55.803 -0.219 0.000 0.912 90 Q CB 1.148 29.786 28.738 -0.167 0.000 1.192 90 Q HN 0.691 nan 8.270 nan 0.000 0.410 91 G N 1.452 110.206 108.800 -0.076 0.000 3.690 91 G HA2 0.049 4.001 3.960 -0.013 0.000 0.283 91 G HA3 0.049 4.001 3.960 -0.013 0.000 0.283 91 G C 0.483 175.304 174.900 -0.132 0.000 1.057 91 G CA 0.123 45.192 45.100 -0.052 0.000 0.821 91 G HN 0.677 nan 8.290 nan 0.000 0.526 92 T N 0.301 114.767 114.554 -0.147 0.000 3.040 92 T HA 0.220 4.561 4.350 -0.013 0.000 0.252 92 T C 1.131 175.713 174.700 -0.197 0.000 1.064 92 T CA 1.503 63.449 62.100 -0.257 0.000 1.110 92 T CB 0.133 68.920 68.868 -0.134 0.000 0.921 92 T HN 0.513 nan 8.240 nan 0.000 0.480 93 T N -0.709 113.764 114.554 -0.136 0.000 2.853 93 T HA 0.612 4.954 4.350 -0.013 0.000 0.311 93 T C -1.175 173.471 174.700 -0.090 0.000 1.307 93 T CA -0.957 61.080 62.100 -0.104 0.000 1.019 93 T CB 0.980 69.802 68.868 -0.077 0.000 1.264 93 T HN 0.056 nan 8.240 nan 0.000 0.497 94 L N 2.483 123.664 121.223 -0.070 0.000 2.350 94 L HA 0.535 4.867 4.340 -0.013 0.000 0.275 94 L C -1.630 175.213 176.870 -0.045 0.000 1.099 94 L CA -2.003 52.804 54.840 -0.056 0.000 0.808 94 L CB 0.751 42.783 42.059 -0.044 0.000 1.149 94 L HN 0.618 nan 8.230 nan 0.000 0.442 95 P HA 0.245 nan 4.420 nan 0.000 0.275 95 P C -2.657 174.602 177.300 -0.068 0.000 1.228 95 P CA -1.506 61.573 63.100 -0.036 0.000 0.786 95 P CB -0.031 31.660 31.700 -0.015 0.000 0.927 96 P HA 0.080 nan 4.420 nan 0.000 0.264 96 P C -0.158 176.996 177.300 -0.243 0.000 1.193 96 P CA 0.451 63.438 63.100 -0.188 0.000 0.763 96 P CB 0.101 31.695 31.700 -0.176 0.000 0.810 97 T N 0.367 114.710 114.554 -0.351 0.000 2.887 97 T HA 0.740 5.082 4.350 -0.013 0.000 0.288 97 T C -0.717 173.713 174.700 -0.450 0.000 1.021 97 T CA -0.647 61.295 62.100 -0.263 0.000 1.000 97 T CB 0.819 69.620 68.868 -0.111 0.000 1.034 97 T HN 0.005 nan 8.240 nan 0.000 0.467 98 F N 0.246 120.121 119.950 -0.125 0.000 2.538 98 F HA 0.707 5.227 4.527 -0.013 0.000 0.325 98 F C 1.127 176.798 175.800 -0.215 0.000 1.066 98 F CA -0.801 57.096 58.000 -0.172 0.000 0.946 98 F CB 1.670 40.530 39.000 -0.233 0.000 1.199 98 F HN 0.991 nan 8.300 nan 0.000 0.473 99 G N -0.012 108.766 108.800 -0.037 0.000 2.606 99 G HA2 0.384 4.336 3.960 -0.013 0.000 0.252 99 G HA3 0.384 4.336 3.960 -0.013 0.000 0.252 99 G C 0.935 175.673 174.900 -0.270 0.000 1.206 99 G CA -0.252 44.793 45.100 -0.092 0.000 0.861 99 G HN 0.954 nan 8.290 nan 0.000 0.561 100 G N -1.060 107.644 108.800 -0.161 0.000 2.679 100 G HA2 0.456 4.408 3.960 -0.013 0.000 0.212 100 G HA3 0.456 4.408 3.960 -0.013 0.000 0.212 100 G C 1.037 175.872 174.900 -0.108 0.000 1.137 100 G CA 0.944 45.935 45.100 -0.182 0.000 0.787 100 G HN 1.974 nan 8.290 nan 0.000 0.534 101 G N -1.623 107.211 108.800 0.057 0.000 2.705 101 G HA2 0.102 4.054 3.960 -0.013 0.000 0.686 101 G HA3 0.102 4.054 3.960 -0.013 0.000 0.686 101 G C -0.493 174.651 174.900 0.406 0.000 1.285 101 G CA -0.357 45.075 45.100 0.553 0.000 0.800 101 G HN 0.680 nan 8.290 nan 0.000 0.611 102 T N 2.815 117.634 114.554 0.441 0.000 2.809 102 T HA 0.528 4.870 4.350 -0.013 0.000 0.284 102 T C 0.259 175.144 174.700 0.308 0.000 0.992 102 T CA -0.753 61.539 62.100 0.320 0.000 0.957 102 T CB 1.442 70.488 68.868 0.297 0.000 0.942 102 T HN 0.633 nan 8.240 nan 0.000 0.439 103 K N 2.298 122.832 120.400 0.223 0.000 2.249 103 K HA 0.451 4.763 4.320 -0.013 0.000 0.280 103 K C -0.763 175.953 176.600 0.194 0.000 1.033 103 K CA -0.815 55.583 56.287 0.184 0.000 0.946 103 K CB 1.059 33.641 32.500 0.136 0.000 1.005 103 K HN 0.275 nan 8.250 nan 0.000 0.469 104 L N 2.810 124.163 121.223 0.216 0.000 2.325 104 L HA 0.245 4.577 4.340 -0.013 0.000 0.281 104 L C -0.570 176.399 176.870 0.165 0.000 1.004 104 L CA -0.128 54.834 54.840 0.204 0.000 0.823 104 L CB 1.452 43.684 42.059 0.288 0.000 1.236 104 L HN 0.636 nan 8.230 nan 0.000 0.415 105 E N 5.293 125.585 120.200 0.153 0.000 2.179 105 E HA 0.368 4.710 4.350 -0.013 0.000 0.275 105 E C -1.131 175.548 176.600 0.131 0.000 0.945 105 E CA -0.856 55.646 56.400 0.169 0.000 0.792 105 E CB 1.212 31.057 29.700 0.242 0.000 1.125 105 E HN 0.523 nan 8.360 nan 0.000 0.397 106 I N 4.358 124.981 120.570 0.089 0.000 2.325 106 I HA 0.175 4.337 4.170 -0.013 0.000 0.291 106 I C 0.719 176.840 176.117 0.007 0.000 1.019 106 I CA -0.301 61.019 61.300 0.033 0.000 1.302 106 I CB 0.763 38.753 38.000 -0.016 0.000 1.401 106 I HN 0.571 nan 8.210 nan 0.000 0.485 107 K N 5.904 126.317 120.400 0.022 0.000 2.187 107 K HA 0.354 4.665 4.320 -0.013 0.000 0.247 107 K C 0.306 176.762 176.600 -0.240 0.000 1.019 107 K CA -0.289 55.994 56.287 -0.006 0.000 0.893 107 K CB 1.059 33.611 32.500 0.087 0.000 1.025 107 K HN 0.499 nan 8.250 nan 0.000 0.500 108 R N -0.384 119.852 120.500 -0.441 0.000 2.712 108 R HA 0.295 4.627 4.340 -0.013 0.000 0.272 108 R C -1.738 174.410 176.300 -0.253 0.000 1.032 108 R CA -0.584 55.232 56.100 -0.472 0.000 0.874 108 R CB 1.413 31.220 30.300 -0.821 0.000 1.256 108 R HN 0.738 nan 8.270 nan 0.000 0.468 109 A N 1.832 124.596 122.820 -0.092 0.000 2.462 109 A HA 0.184 4.496 4.320 -0.013 0.000 0.243 109 A C -0.503 177.196 177.584 0.192 0.000 1.076 109 A CA 0.037 52.107 52.037 0.056 0.000 0.773 109 A CB 0.024 19.048 19.000 0.040 0.000 1.010 109 A HN 0.603 nan 8.150 nan 0.000 0.493 110 D N 0.616 121.180 120.400 0.274 0.000 2.488 110 D HA 0.423 5.055 4.640 -0.013 0.000 0.238 110 D C 0.162 176.628 176.300 0.276 0.000 1.138 110 D CA 1.535 55.745 54.000 0.350 0.000 0.873 110 D CB 0.853 41.800 40.800 0.246 0.000 1.183 110 D HN 0.757 nan 8.370 nan 0.000 0.458 111 A N 1.197 124.219 122.820 0.336 0.000 2.422 111 A HA 0.706 5.018 4.320 -0.013 0.000 0.302 111 A C -0.563 177.144 177.584 0.205 0.000 1.041 111 A CA -0.703 51.473 52.037 0.232 0.000 0.708 111 A CB 1.566 20.686 19.000 0.199 0.000 1.257 111 A HN 0.537 nan 8.150 nan 0.000 0.414 112 A N 3.318 126.213 122.820 0.125 0.000 2.340 112 A HA 0.768 5.080 4.320 -0.013 0.000 0.268 112 A C -2.346 175.248 177.584 0.017 0.000 1.100 112 A CA -1.478 50.579 52.037 0.034 0.000 0.803 112 A CB -0.181 18.855 19.000 0.061 0.000 1.043 112 A HN 0.601 nan 8.150 nan 0.000 0.488 113 P HA 0.173 nan 4.420 nan 0.000 0.276 113 P C -0.484 176.843 177.300 0.046 0.000 1.230 113 P CA 0.090 63.221 63.100 0.051 0.000 0.776 113 P CB 0.683 32.317 31.700 -0.111 0.000 0.888 114 T N 2.880 117.486 114.554 0.087 0.000 2.739 114 T HA 0.241 4.583 4.350 -0.013 0.000 0.298 114 T C 0.316 175.063 174.700 0.078 0.000 0.929 114 T CA -0.167 61.973 62.100 0.066 0.000 1.014 114 T CB -0.037 68.872 68.868 0.068 0.000 0.914 114 T HN 0.097 nan 8.240 nan 0.000 0.509 115 V N 3.830 123.765 119.914 0.036 0.000 2.481 115 V HA 0.581 4.693 4.120 -0.013 0.000 0.286 115 V C 0.224 176.318 176.094 0.001 0.000 1.042 115 V CA -0.542 61.769 62.300 0.018 0.000 0.928 115 V CB 1.722 33.516 31.823 -0.049 0.000 0.986 115 V HN 0.879 nan 8.190 nan 0.000 0.462 116 S N 4.424 120.128 115.700 0.007 0.000 2.541 116 S HA 0.698 5.159 4.470 -0.013 0.000 0.280 116 S C -0.768 173.647 174.600 -0.307 0.000 1.112 116 S CA -0.429 57.687 58.200 -0.139 0.000 0.925 116 S CB 2.023 65.226 63.200 0.005 0.000 1.067 116 S HN 0.677 nan 8.310 nan 0.000 0.479 117 I N 2.422 122.678 120.570 -0.523 0.000 2.646 117 I HA 0.702 4.864 4.170 -0.013 0.000 0.299 117 I C -1.954 173.710 176.117 -0.755 0.000 1.036 117 I CA -1.069 60.008 61.300 -0.372 0.000 1.074 117 I CB 1.126 39.121 38.000 -0.007 0.000 1.258 117 I HN 0.595 nan 8.210 nan 0.000 0.430 118 F N 6.955 126.935 119.950 0.050 0.000 2.556 118 F HA 0.576 5.102 4.527 -0.000 0.000 0.314 118 F C -2.282 173.421 175.800 -0.162 0.000 1.106 118 F CA -1.959 55.983 58.000 -0.096 0.000 0.911 118 F CB 1.571 40.486 39.000 -0.141 0.000 1.190 118 F HN 0.239 nan 8.300 nan 0.000 0.448 119 P HA 0.299 nan 4.420 nan 0.000 0.277 119 P C -2.739 174.403 177.300 -0.265 0.000 1.271 119 P CA -1.731 61.051 63.100 -0.530 0.000 0.795 119 P CB 0.190 31.326 31.700 -0.940 0.000 1.101 120 P HA 0.019 nan 4.420 nan 0.000 0.267 120 P C 0.245 177.419 177.300 -0.210 0.000 1.200 120 P CA 0.361 63.261 63.100 -0.334 0.000 0.772 120 P CB 0.039 31.391 31.700 -0.580 0.000 0.855 121 S N 0.456 116.062 115.700 -0.156 0.000 2.632 121 S HA 0.133 4.595 4.470 -0.013 0.000 0.267 121 S C 1.569 176.119 174.600 -0.083 0.000 1.276 121 S CA -0.170 57.967 58.200 -0.105 0.000 0.998 121 S CB 0.828 63.975 63.200 -0.089 0.000 0.953 121 S HN 0.392 nan 8.310 nan 0.000 0.547 122 S N 0.983 116.650 115.700 -0.056 0.000 2.369 122 S HA -0.213 4.248 4.470 -0.013 0.000 0.225 122 S C 1.704 176.282 174.600 -0.036 0.000 1.043 122 S CA 2.153 60.332 58.200 -0.035 0.000 1.074 122 S CB -0.911 62.273 63.200 -0.026 0.000 0.962 122 S HN 0.833 nan 8.310 nan 0.000 0.433 123 E N 0.842 121.018 120.200 -0.040 0.000 2.077 123 E HA -0.153 4.188 4.350 -0.013 0.000 0.193 123 E C 2.237 178.811 176.600 -0.043 0.000 0.989 123 E CA 1.253 57.631 56.400 -0.036 0.000 0.800 123 E CB -0.324 29.354 29.700 -0.035 0.000 0.746 123 E HN 0.618 nan 8.360 nan 0.000 0.452 124 Q N 0.356 120.120 119.800 -0.061 0.000 2.084 124 Q HA -0.168 4.164 4.340 -0.013 0.000 0.202 124 Q C 2.132 178.093 176.000 -0.066 0.000 0.978 124 Q CA 1.143 56.904 55.803 -0.071 0.000 0.844 124 Q CB -0.098 28.579 28.738 -0.101 0.000 0.898 124 Q HN 0.299 nan 8.270 nan 0.000 0.426 125 L N -0.054 121.129 121.223 -0.067 0.000 2.042 125 L HA -0.209 4.123 4.340 -0.013 0.000 0.210 125 L C 2.481 179.342 176.870 -0.016 0.000 1.076 125 L CA 1.614 56.429 54.840 -0.041 0.000 0.749 125 L CB -0.548 41.499 42.059 -0.020 0.000 0.893 125 L HN 0.271 nan 8.230 nan 0.000 0.432 126 T N -1.183 113.361 114.554 -0.017 0.000 2.759 126 T HA -0.177 4.165 4.350 -0.013 0.000 0.269 126 T C 1.970 176.663 174.700 -0.011 0.000 1.042 126 T CA 1.660 63.755 62.100 -0.009 0.000 1.140 126 T CB -0.200 68.662 68.868 -0.010 0.000 0.864 126 T HN 0.300 nan 8.240 nan 0.000 0.455 127 S N 0.108 115.797 115.700 -0.019 0.000 2.500 127 S HA 0.184 4.646 4.470 -0.013 0.000 0.239 127 S C 1.934 176.525 174.600 -0.016 0.000 0.989 127 S CA 0.785 58.974 58.200 -0.019 0.000 0.951 127 S CB -0.408 62.776 63.200 -0.026 0.000 0.759 127 S HN 0.807 nan 8.310 nan 0.000 0.523 128 G N 0.622 109.414 108.800 -0.013 0.000 2.175 128 G HA2 -0.147 3.805 3.960 -0.013 0.000 0.244 128 G HA3 -0.147 3.805 3.960 -0.013 0.000 0.244 128 G C 0.220 175.112 174.900 -0.014 0.000 0.982 128 G CA -0.215 44.882 45.100 -0.005 0.000 0.641 128 G HN 0.860 nan 8.290 nan 0.000 0.527 129 G N -0.822 107.957 108.800 -0.035 0.000 2.488 129 G HA2 0.857 4.809 3.960 -0.013 0.000 0.318 129 G HA3 0.857 4.809 3.960 -0.013 0.000 0.318 129 G C -0.225 174.614 174.900 -0.102 0.000 1.188 129 G CA -0.063 45.003 45.100 -0.057 0.000 0.944 129 G HN 1.715 nan 8.290 nan 0.000 0.495 130 A N 0.243 122.976 122.820 -0.145 0.000 2.604 130 A HA 0.632 4.944 4.320 -0.013 0.000 0.285 130 A C -0.453 176.958 177.584 -0.289 0.000 1.095 130 A CA -0.422 51.442 52.037 -0.288 0.000 0.842 130 A CB 0.967 19.747 19.000 -0.367 0.000 1.385 130 A HN 0.703 nan 8.150 nan 0.000 0.404 131 S N 1.281 116.816 115.700 -0.276 0.000 2.474 131 S HA 0.552 5.014 4.470 -0.013 0.000 0.321 131 S C 0.074 174.523 174.600 -0.252 0.000 1.080 131 S CA -0.473 57.586 58.200 -0.236 0.000 1.106 131 S CB 1.271 64.375 63.200 -0.159 0.000 0.984 131 S HN 0.673 nan 8.310 nan 0.000 0.464 132 V N 3.988 123.735 119.914 -0.279 0.000 2.509 132 V HA 0.559 4.671 4.120 -0.013 0.000 0.284 132 V C 0.036 176.103 176.094 -0.046 0.000 1.047 132 V CA -0.529 61.684 62.300 -0.145 0.000 0.952 132 V CB 1.331 33.046 31.823 -0.181 0.000 0.988 132 V HN 0.614 nan 8.190 nan 0.000 0.469 133 V N 2.897 122.932 119.914 0.201 0.000 2.876 133 V HA 0.524 4.636 4.120 -0.013 0.000 0.312 133 V C -0.652 175.617 176.094 0.292 0.000 1.085 133 V CA -0.480 61.938 62.300 0.197 0.000 0.945 133 V CB 2.236 34.017 31.823 -0.069 0.000 1.017 133 V HN 1.006 nan 8.190 nan 0.000 0.428 134 c N 4.408 123.118 118.600 0.184 0.000 2.481 134 c HA 0.720 5.282 4.570 -0.013 0.000 0.324 134 c C -1.073 173.040 174.090 0.038 0.000 1.170 134 c CA -0.688 55.665 56.329 0.040 0.000 1.361 134 c CB 0.588 43.046 42.510 -0.086 0.000 1.977 134 c HN 0.658 nan 8.230 nan 0.000 0.459 135 F N 5.309 125.368 119.950 0.181 0.000 2.420 135 F HA 0.663 5.174 4.527 -0.027 0.000 0.342 135 F C -0.083 175.756 175.800 0.065 0.000 1.113 135 F CA -1.124 56.957 58.000 0.135 0.000 1.059 135 F CB 1.255 40.376 39.000 0.203 0.000 1.128 135 F HN 0.213 nan 8.300 nan 0.000 0.475 136 L N 4.801 126.180 121.223 0.260 0.000 2.337 136 L HA 0.399 4.731 4.340 -0.013 0.000 0.269 136 L C -0.471 176.588 176.870 0.316 0.000 1.018 136 L CA -0.399 54.550 54.840 0.182 0.000 0.876 136 L CB 0.347 42.422 42.059 0.027 0.000 1.236 136 L HN 0.379 nan 8.230 nan 0.000 0.436 137 N N 1.973 120.815 118.700 0.237 0.000 2.443 137 N HA 0.344 5.076 4.740 -0.013 0.000 0.295 137 N C -0.141 175.461 175.510 0.154 0.000 1.076 137 N CA -0.672 52.471 53.050 0.155 0.000 0.919 137 N CB 0.980 39.507 38.487 0.065 0.000 1.176 137 N HN 0.380 nan 8.380 nan 0.000 0.487 138 N N -0.211 118.501 118.700 0.020 0.000 2.708 138 N HA -0.204 4.528 4.740 -0.013 0.000 0.255 138 N C -1.383 174.176 175.510 0.081 0.000 1.046 138 N CA 0.589 53.632 53.050 -0.012 0.000 0.715 138 N CB -1.534 36.960 38.487 0.011 0.000 0.895 138 N HN 0.480 nan 8.380 nan 0.000 0.545 139 F N -1.878 118.128 119.950 0.094 0.000 2.556 139 F HA 0.848 5.365 4.527 -0.015 0.000 0.327 139 F C -0.296 175.690 175.800 0.311 0.000 1.059 139 F CA -1.430 56.615 58.000 0.074 0.000 0.953 139 F CB 1.258 40.153 39.000 -0.175 0.000 1.227 139 F HN 0.016 nan 8.300 nan 0.000 0.478 140 Y N 2.056 122.608 120.300 0.420 0.000 2.513 140 Y HA 0.560 5.101 4.550 -0.014 0.000 0.340 140 Y C -2.949 173.277 175.900 0.544 0.000 1.055 140 Y CA -2.551 55.828 58.100 0.466 0.000 1.020 140 Y CB 2.568 41.196 38.460 0.279 0.000 1.301 140 Y HN 0.509 nan 8.280 nan 0.000 0.453 141 P HA 0.137 nan 4.420 nan 0.000 0.274 141 P C 0.003 177.350 177.300 0.077 0.000 1.256 141 P CA -0.171 62.542 63.100 -0.644 0.000 0.795 141 P CB 1.360 32.697 31.700 -0.605 0.000 1.038 142 K N 0.110 120.379 120.400 -0.220 0.000 2.074 142 K HA -0.200 4.112 4.320 -0.013 0.000 0.209 142 K C 0.448 177.139 176.600 0.151 0.000 1.048 142 K CA 1.392 57.524 56.287 -0.257 0.000 0.926 142 K CB -0.575 31.329 32.500 -0.994 0.000 0.713 142 K HN 0.478 nan 8.250 nan 0.000 0.444 143 D N 0.518 120.900 120.400 -0.029 0.000 2.450 143 D HA 0.138 4.770 4.640 -0.013 0.000 0.247 143 D C -0.695 175.666 176.300 0.101 0.000 1.162 143 D CA 0.557 54.550 54.000 -0.012 0.000 0.879 143 D CB 0.330 41.070 40.800 -0.101 0.000 1.163 143 D HN 0.233 nan 8.370 nan 0.000 0.472 144 I N 2.985 123.656 120.570 0.169 0.000 2.882 144 I HA 0.288 4.449 4.170 -0.013 0.000 0.298 144 I C -1.825 174.375 176.117 0.138 0.000 1.462 144 I CA -0.809 60.561 61.300 0.116 0.000 1.000 144 I CB 1.754 39.699 38.000 -0.091 0.000 1.340 144 I HN 0.246 nan 8.210 nan 0.000 0.462 145 N N 4.287 123.011 118.700 0.041 0.000 2.258 145 N HA 0.672 5.404 4.740 -0.013 0.000 0.299 145 N C -1.532 173.957 175.510 -0.034 0.000 1.047 145 N CA -0.318 52.755 53.050 0.039 0.000 0.814 145 N CB 2.762 41.264 38.487 0.026 0.000 1.413 145 N HN 0.244 nan 8.380 nan 0.000 0.478 146 V N 1.387 121.280 119.914 -0.036 0.000 2.540 146 V HA 0.481 4.593 4.120 -0.013 0.000 0.302 146 V C -0.052 175.984 176.094 -0.097 0.000 1.035 146 V CA -0.807 61.418 62.300 -0.125 0.000 0.873 146 V CB 1.935 33.654 31.823 -0.174 0.000 0.992 146 V HN 0.489 nan 8.190 nan 0.000 0.428 147 K N 3.462 123.762 120.400 -0.167 0.000 2.413 147 K HA 0.450 4.762 4.320 -0.013 0.000 0.257 147 K C -1.703 174.794 176.600 -0.170 0.000 0.946 147 K CA -0.541 55.695 56.287 -0.085 0.000 0.823 147 K CB 1.356 33.823 32.500 -0.054 0.000 1.109 147 K HN 0.647 nan 8.250 nan 0.000 0.427 148 W N 3.494 124.784 121.300 -0.016 0.000 2.365 148 W HA 0.366 5.015 4.660 -0.018 0.000 0.316 148 W C -0.123 176.371 176.519 -0.042 0.000 1.164 148 W CA -0.491 56.843 57.345 -0.018 0.000 1.204 148 W CB 1.268 30.732 29.460 0.006 0.000 1.213 148 W HN 0.251 nan 8.180 nan 0.000 0.539 149 K N 3.981 124.498 120.400 0.195 0.000 2.426 149 K HA 0.516 4.828 4.320 -0.013 0.000 0.254 149 K C -1.028 175.553 176.600 -0.033 0.000 0.936 149 K CA -0.740 55.573 56.287 0.043 0.000 0.801 149 K CB 1.892 34.377 32.500 -0.026 0.000 1.139 149 K HN 0.341 nan 8.250 nan 0.000 0.424 150 I N 2.995 123.475 120.570 -0.150 0.000 2.355 150 I HA 0.097 4.259 4.170 -0.013 0.000 0.288 150 I C -0.461 175.410 176.117 -0.409 0.000 0.999 150 I CA -0.379 60.679 61.300 -0.404 0.000 1.163 150 I CB 1.325 39.059 38.000 -0.444 0.000 1.316 150 I HN 0.669 nan 8.210 nan 0.000 0.454 151 D N 5.676 125.832 120.400 -0.406 0.000 2.686 151 D HA -0.201 4.431 4.640 -0.013 0.000 0.235 151 D C 1.189 177.397 176.300 -0.154 0.000 1.160 151 D CA 1.703 55.564 54.000 -0.232 0.000 0.645 151 D CB -0.777 39.940 40.800 -0.139 0.000 1.039 151 D HN 1.106 nan 8.370 nan 0.000 0.423 152 G N -1.087 107.627 108.800 -0.142 0.000 2.267 152 G HA2 -0.330 3.622 3.960 -0.013 0.000 0.257 152 G HA3 -0.330 3.622 3.960 -0.013 0.000 0.257 152 G C 0.407 175.260 174.900 -0.078 0.000 0.998 152 G CA 0.756 45.800 45.100 -0.093 0.000 0.620 152 G HN 1.015 nan 8.290 nan 0.000 0.529 153 S N 0.601 116.242 115.700 -0.099 0.000 2.475 153 S HA 0.499 4.961 4.470 -0.013 0.000 0.281 153 S C 0.288 174.855 174.600 -0.055 0.000 1.198 153 S CA -0.066 58.090 58.200 -0.074 0.000 1.063 153 S CB 1.142 64.290 63.200 -0.087 0.000 0.972 153 S HN 0.415 nan 8.310 nan 0.000 0.486 154 E N 2.147 122.334 120.200 -0.023 0.000 2.413 154 E HA 0.087 4.429 4.350 -0.013 0.000 0.263 154 E C -0.299 176.314 176.600 0.021 0.000 1.015 154 E CA -0.102 56.305 56.400 0.011 0.000 0.916 154 E CB 0.470 30.179 29.700 0.015 0.000 0.947 154 E HN 0.461 nan 8.360 nan 0.000 0.440 155 R N 3.013 123.553 120.500 0.068 0.000 2.388 155 R HA 0.102 4.434 4.340 -0.013 0.000 0.314 155 R C 0.200 176.554 176.300 0.089 0.000 0.959 155 R CA -0.106 56.030 56.100 0.060 0.000 0.851 155 R CB 0.926 31.257 30.300 0.051 0.000 1.168 155 R HN 0.605 nan 8.270 nan 0.000 0.472 156 Q N 2.224 122.058 119.800 0.057 0.000 2.349 156 Q HA 0.227 4.559 4.340 -0.013 0.000 0.209 156 Q C -0.365 175.664 176.000 0.049 0.000 0.920 156 Q CA 0.284 56.127 55.803 0.066 0.000 0.901 156 Q CB 0.544 29.312 28.738 0.050 0.000 1.021 156 Q HN 0.589 nan 8.270 nan 0.000 0.519 157 N N 0.099 118.814 118.700 0.025 0.000 2.499 157 N HA 0.184 4.916 4.740 -0.013 0.000 0.281 157 N C 0.231 175.735 175.510 -0.010 0.000 1.098 157 N CA 0.922 53.980 53.050 0.013 0.000 0.979 157 N CB 1.324 39.817 38.487 0.009 0.000 1.121 157 N HN 0.357 nan 8.380 nan 0.000 0.466 158 G N 0.125 108.918 108.800 -0.011 0.000 2.182 158 G HA2 -0.215 3.737 3.960 -0.013 0.000 0.248 158 G HA3 -0.215 3.737 3.960 -0.013 0.000 0.248 158 G C -0.535 174.323 174.900 -0.071 0.000 1.042 158 G CA -0.180 44.897 45.100 -0.039 0.000 0.775 158 G HN 0.443 nan 8.290 nan 0.000 0.501 159 V N 0.738 120.637 119.914 -0.025 0.000 2.540 159 V HA 0.704 4.816 4.120 -0.013 0.000 0.302 159 V C 0.392 176.517 176.094 0.051 0.000 1.035 159 V CA -0.808 61.489 62.300 -0.005 0.000 0.873 159 V CB 1.977 33.852 31.823 0.086 0.000 0.992 159 V HN 0.308 nan 8.190 nan 0.000 0.428 160 L N 5.053 126.310 121.223 0.057 0.000 2.333 160 L HA 0.617 4.949 4.340 -0.013 0.000 0.280 160 L C -0.491 176.437 176.870 0.097 0.000 1.004 160 L CA -0.466 54.420 54.840 0.076 0.000 0.820 160 L CB 1.873 43.964 42.059 0.052 0.000 1.247 160 L HN 0.594 nan 8.230 nan 0.000 0.416 161 N N 1.515 120.277 118.700 0.103 0.000 2.361 161 N HA 0.439 5.171 4.740 -0.013 0.000 0.302 161 N C -1.107 174.445 175.510 0.070 0.000 1.074 161 N CA -0.380 52.687 53.050 0.028 0.000 0.850 161 N CB 2.360 40.842 38.487 -0.008 0.000 1.228 161 N HN 0.357 nan 8.380 nan 0.000 0.491 162 S N 1.534 117.216 115.700 -0.031 0.000 2.737 162 S HA 0.329 4.791 4.470 -0.013 0.000 0.269 162 S C -1.326 173.324 174.600 0.083 0.000 1.150 162 S CA -0.729 57.541 58.200 0.116 0.000 1.077 162 S CB 0.383 63.652 63.200 0.115 0.000 1.075 162 S HN 0.384 nan 8.310 nan 0.000 0.476 163 W N 3.867 125.252 121.300 0.142 0.000 2.316 163 W HA 0.273 4.928 4.660 -0.009 0.000 0.321 163 W C 1.090 177.687 176.519 0.129 0.000 1.203 163 W CA -0.516 56.926 57.345 0.161 0.000 1.214 163 W CB 1.512 31.070 29.460 0.162 0.000 1.169 163 W HN 0.698 nan 8.180 nan 0.000 0.561 164 T N -0.540 114.201 114.554 0.311 0.000 2.788 164 T HA 0.104 4.446 4.350 -0.013 0.000 0.287 164 T C 0.112 174.958 174.700 0.244 0.000 1.007 164 T CA -0.776 61.441 62.100 0.195 0.000 1.005 164 T CB 1.104 70.015 68.868 0.072 0.000 1.012 164 T HN 0.186 nan 8.240 nan 0.000 0.530 165 D N 0.790 121.268 120.400 0.130 0.000 2.368 165 D HA 0.092 4.724 4.640 -0.013 0.000 0.240 165 D C 0.417 176.692 176.300 -0.041 0.000 1.169 165 D CA -0.108 53.951 54.000 0.098 0.000 0.906 165 D CB 0.386 41.209 40.800 0.039 0.000 1.187 165 D HN 0.703 nan 8.370 nan 0.000 0.435 166 Q N 1.244 120.945 119.800 -0.166 0.000 2.269 166 Q HA -0.092 4.240 4.340 -0.013 0.000 0.300 166 Q C -0.117 175.698 176.000 -0.308 0.000 1.070 166 Q CA 0.038 55.489 55.803 -0.586 0.000 0.957 166 Q CB 0.507 28.957 28.738 -0.480 0.000 1.131 166 Q HN 0.320 nan 8.270 nan 0.000 0.377 167 D N 2.492 122.699 120.400 -0.321 0.000 2.472 167 D HA -0.078 4.554 4.640 -0.013 0.000 0.248 167 D C 0.687 176.899 176.300 -0.146 0.000 1.174 167 D CA 0.571 54.459 54.000 -0.188 0.000 0.883 167 D CB 0.908 41.605 40.800 -0.171 0.000 1.149 167 D HN 0.729 nan 8.370 nan 0.000 0.488 168 S N 3.633 119.274 115.700 -0.099 0.000 2.469 168 S HA -0.138 4.324 4.470 -0.013 0.000 0.238 168 S C 1.395 175.957 174.600 -0.063 0.000 0.998 168 S CA 0.777 58.935 58.200 -0.070 0.000 0.957 168 S CB 0.194 63.365 63.200 -0.049 0.000 0.764 168 S HN 0.525 nan 8.310 nan 0.000 0.514 169 K N 0.749 121.107 120.400 -0.070 0.000 2.262 169 K HA 0.081 4.393 4.320 -0.013 0.000 0.200 169 K C 1.262 177.820 176.600 -0.070 0.000 1.058 169 K CA 0.988 57.239 56.287 -0.059 0.000 0.974 169 K CB 0.118 32.588 32.500 -0.049 0.000 0.910 169 K HN 0.518 nan 8.250 nan 0.000 0.484 170 D N -1.351 118.996 120.400 -0.089 0.000 2.441 170 D HA 0.092 4.723 4.640 -0.013 0.000 0.210 170 D C 0.228 176.445 176.300 -0.137 0.000 1.102 170 D CA 0.078 54.020 54.000 -0.096 0.000 0.840 170 D CB 0.757 41.510 40.800 -0.078 0.000 0.990 170 D HN -0.113 nan 8.370 nan 0.000 0.505 171 S N -0.982 114.617 115.700 -0.168 0.000 3.084 171 S HA -0.178 4.284 4.470 -0.013 0.000 0.277 171 S C 0.515 174.955 174.600 -0.266 0.000 1.295 171 S CA 0.993 59.056 58.200 -0.230 0.000 1.170 171 S CB -2.273 60.778 63.200 -0.247 0.000 1.412 171 S HN 0.860 nan 8.310 nan 0.000 0.669 172 T N -0.534 113.889 114.554 -0.217 0.000 2.849 172 T HA 0.640 4.982 4.350 -0.013 0.000 0.284 172 T C -0.175 174.287 174.700 -0.397 0.000 1.004 172 T CA -0.282 61.720 62.100 -0.163 0.000 1.021 172 T CB 0.693 69.502 68.868 -0.098 0.000 1.013 172 T HN 0.216 nan 8.240 nan 0.000 0.527 173 Y N -0.406 119.726 120.300 -0.280 0.000 2.487 173 Y HA 0.617 5.159 4.550 -0.014 0.000 0.337 173 Y C 0.579 175.967 175.900 -0.854 0.000 1.076 173 Y CA -0.814 57.007 58.100 -0.466 0.000 1.115 173 Y CB 2.496 40.705 38.460 -0.418 0.000 1.235 173 Y HN 0.776 nan 8.280 nan 0.000 0.468 174 S N 2.994 118.527 115.700 -0.278 0.000 2.570 174 S HA 0.690 5.152 4.470 -0.013 0.000 0.286 174 S C -1.288 173.339 174.600 0.046 0.000 1.099 174 S CA -0.895 57.224 58.200 -0.135 0.000 0.913 174 S CB 1.906 65.059 63.200 -0.079 0.000 1.085 174 S HN 0.623 nan 8.310 nan 0.000 0.480 175 M N 2.696 122.373 119.600 0.129 0.000 2.433 175 M HA 0.448 4.920 4.480 -0.013 0.000 0.290 175 M C -1.434 174.892 176.300 0.043 0.000 1.173 175 M CA -0.456 54.790 55.300 -0.090 0.000 0.905 175 M CB 2.120 34.482 32.600 -0.397 0.000 1.692 175 M HN 0.800 nan 8.290 nan 0.000 0.462 176 S N 2.265 117.997 115.700 0.053 0.000 2.472 176 S HA 0.689 5.151 4.470 -0.013 0.000 0.303 176 S C -0.843 173.813 174.600 0.092 0.000 1.099 176 S CA -0.566 57.779 58.200 0.243 0.000 1.077 176 S CB 1.915 65.370 63.200 0.424 0.000 1.031 176 S HN 0.644 nan 8.310 nan 0.000 0.487 177 S N 1.577 117.362 115.700 0.142 0.000 2.473 177 S HA 0.726 5.188 4.470 -0.013 0.000 0.307 177 S C -1.005 173.800 174.600 0.342 0.000 1.094 177 S CA -0.406 57.926 58.200 0.220 0.000 1.070 177 S CB 1.189 64.531 63.200 0.238 0.000 1.019 177 S HN 0.833 nan 8.310 nan 0.000 0.480 178 T N 4.722 119.410 114.554 0.224 0.000 2.890 178 T HA 0.390 4.732 4.350 -0.013 0.000 0.295 178 T C -1.305 173.298 174.700 -0.161 0.000 0.993 178 T CA -0.387 61.741 62.100 0.047 0.000 0.979 178 T CB 1.013 69.891 68.868 0.016 0.000 0.967 178 T HN 0.478 nan 8.240 nan 0.000 0.441 179 L N 4.492 125.408 121.223 -0.512 0.000 2.265 179 L HA 0.618 4.950 4.340 -0.013 0.000 0.289 179 L C -0.305 176.337 176.870 -0.380 0.000 1.033 179 L CA 0.200 54.648 54.840 -0.654 0.000 0.814 179 L CB 0.816 42.084 42.059 -1.318 0.000 1.203 179 L HN 0.562 nan 8.230 nan 0.000 0.423 180 T N 6.786 121.202 114.554 -0.230 0.000 2.772 180 T HA 0.699 5.041 4.350 -0.013 0.000 0.288 180 T C -0.523 174.114 174.700 -0.104 0.000 0.994 180 T CA -0.402 61.606 62.100 -0.154 0.000 0.951 180 T CB 0.864 69.670 68.868 -0.102 0.000 0.933 180 T HN 0.448 nan 8.240 nan 0.000 0.447 181 L N 0.558 121.733 121.223 -0.079 0.000 2.230 181 L HA 0.867 5.199 4.340 -0.013 0.000 0.255 181 L C 0.569 177.440 176.870 0.003 0.000 1.039 181 L CA -1.299 53.535 54.840 -0.010 0.000 0.846 181 L CB -0.351 41.740 42.059 0.054 0.000 1.419 181 L HN 0.564 nan 8.230 nan 0.000 0.435 182 T N -3.316 111.262 114.554 0.040 0.000 2.868 182 T HA 0.241 4.583 4.350 -0.013 0.000 0.292 182 T C 0.910 175.660 174.700 0.084 0.000 1.028 182 T CA -0.196 61.929 62.100 0.041 0.000 1.059 182 T CB 0.803 69.697 68.868 0.043 0.000 0.991 182 T HN 0.812 nan 8.240 nan 0.000 0.531 183 K N 0.437 120.877 120.400 0.066 0.000 2.074 183 K HA -0.211 4.101 4.320 -0.013 0.000 0.209 183 K C 1.333 178.026 176.600 0.155 0.000 1.048 183 K CA 2.052 58.407 56.287 0.114 0.000 0.926 183 K CB -0.259 32.281 32.500 0.066 0.000 0.713 183 K HN 0.634 nan 8.250 nan 0.000 0.444 184 D N 0.465 120.925 120.400 0.099 0.000 2.123 184 D HA -0.113 4.519 4.640 -0.013 0.000 0.200 184 D C 1.768 178.120 176.300 0.087 0.000 0.976 184 D CA 1.032 55.076 54.000 0.074 0.000 0.831 184 D CB -0.121 40.705 40.800 0.043 0.000 0.974 184 D HN 0.339 nan 8.370 nan 0.000 0.469 185 E N -0.242 120.029 120.200 0.119 0.000 2.070 185 E HA -0.236 4.106 4.350 -0.013 0.000 0.197 185 E C 1.993 178.761 176.600 0.280 0.000 1.004 185 E CA 0.924 57.429 56.400 0.175 0.000 0.805 185 E CB -0.254 29.551 29.700 0.175 0.000 0.744 185 E HN 0.315 nan 8.360 nan 0.000 0.451 186 Y N 1.759 122.155 120.300 0.160 0.000 2.165 186 Y HA -0.205 4.339 4.550 -0.011 0.000 0.286 186 Y C 1.591 177.635 175.900 0.239 0.000 1.155 186 Y CA 1.699 59.928 58.100 0.214 0.000 1.164 186 Y CB 0.047 38.541 38.460 0.057 0.000 0.978 186 Y HN -0.014 nan 8.280 nan 0.000 0.513 187 E N -0.499 119.721 120.200 0.033 0.000 2.502 187 E HA -0.014 4.328 4.350 -0.013 0.000 0.194 187 E C 1.733 178.272 176.600 -0.101 0.000 1.062 187 E CA -0.067 56.282 56.400 -0.086 0.000 0.867 187 E CB 0.048 29.757 29.700 0.016 0.000 0.888 187 E HN 0.438 nan 8.360 nan 0.000 0.510 188 R N 0.262 120.686 120.500 -0.128 0.000 2.310 188 R HA 0.076 4.408 4.340 -0.013 0.000 0.202 188 R C 0.112 176.075 176.300 -0.561 0.000 0.933 188 R CA 0.423 56.321 56.100 -0.337 0.000 1.054 188 R CB 0.311 30.352 30.300 -0.431 0.000 0.985 188 R HN 0.140 nan 8.270 nan 0.000 0.489 189 H N -1.951 117.077 119.070 -0.071 0.000 2.895 189 H HA 0.090 4.637 4.556 -0.014 0.000 0.373 189 H C -0.100 175.145 175.328 -0.139 0.000 1.174 189 H CA -0.711 55.257 56.048 -0.134 0.000 1.144 189 H CB 1.943 31.567 29.762 -0.230 0.000 1.793 189 H HN -0.147 nan 8.280 nan 0.000 0.551 190 N N 0.905 119.586 118.700 -0.032 0.000 2.278 190 N HA -0.101 4.631 4.740 -0.013 0.000 0.181 190 N C 0.059 175.541 175.510 -0.047 0.000 1.023 190 N CA 0.748 53.785 53.050 -0.021 0.000 0.862 190 N CB 0.479 38.953 38.487 -0.020 0.000 1.003 190 N HN 0.516 nan 8.380 nan 0.000 0.431 191 S N -1.101 114.455 115.700 -0.241 0.000 2.503 191 S HA 0.513 4.975 4.470 -0.013 0.000 0.301 191 S C -1.374 172.892 174.600 -0.558 0.000 1.087 191 S CA -0.722 57.323 58.200 -0.258 0.000 1.042 191 S CB 1.193 64.293 63.200 -0.167 0.000 1.043 191 S HN 0.163 nan 8.310 nan 0.000 0.489 192 Y N 0.800 120.861 120.300 -0.399 0.000 2.338 192 Y HA 0.530 5.075 4.550 -0.009 0.000 0.333 192 Y C 0.263 176.002 175.900 -0.269 0.000 0.968 192 Y CA -0.524 57.371 58.100 -0.343 0.000 1.123 192 Y CB 2.530 40.640 38.460 -0.584 0.000 1.165 192 Y HN 0.756 nan 8.280 nan 0.000 0.452 193 T N 2.223 116.800 114.554 0.037 0.000 2.887 193 T HA 0.421 4.763 4.350 -0.013 0.000 0.288 193 T C -1.337 173.256 174.700 -0.178 0.000 1.021 193 T CA -0.591 61.472 62.100 -0.062 0.000 1.000 193 T CB 1.536 70.350 68.868 -0.089 0.000 1.034 193 T HN 0.690 nan 8.240 nan 0.000 0.467 194 c N 3.234 121.616 118.600 -0.365 0.000 2.346 194 c HA 0.543 5.105 4.570 -0.013 0.000 0.326 194 c C -0.611 173.235 174.090 -0.406 0.000 1.224 194 c CA -0.461 55.452 56.329 -0.693 0.000 1.408 194 c CB -0.549 41.508 42.510 -0.753 0.000 2.089 194 c HN 0.919 nan 8.230 nan 0.000 0.456 195 E N 3.934 123.915 120.200 -0.365 0.000 2.155 195 E HA 0.557 4.899 4.350 -0.013 0.000 0.264 195 E C -0.590 175.890 176.600 -0.201 0.000 0.886 195 E CA -0.217 56.051 56.400 -0.219 0.000 0.752 195 E CB 1.882 31.490 29.700 -0.153 0.000 1.133 195 E HN 0.802 nan 8.360 nan 0.000 0.414 196 A N 2.943 125.664 122.820 -0.165 0.000 2.260 196 A HA 0.469 4.780 4.320 -0.013 0.000 0.314 196 A C -0.201 177.330 177.584 -0.088 0.000 1.257 196 A CA -0.451 51.499 52.037 -0.145 0.000 0.871 196 A CB 0.742 19.644 19.000 -0.163 0.000 1.166 196 A HN 0.461 nan 8.150 nan 0.000 0.522 197 T N 3.528 118.043 114.554 -0.065 0.000 2.772 197 T HA 0.512 4.854 4.350 -0.013 0.000 0.288 197 T C -0.609 174.099 174.700 0.015 0.000 0.994 197 T CA -0.094 61.990 62.100 -0.027 0.000 0.951 197 T CB 0.240 69.088 68.868 -0.032 0.000 0.933 197 T HN 0.730 nan 8.240 nan 0.000 0.447 198 H N 1.789 120.804 119.070 -0.091 0.000 2.961 198 H HA 0.312 4.861 4.556 -0.012 0.000 0.371 198 H C 0.770 176.070 175.328 -0.047 0.000 1.190 198 H CA -0.700 55.292 56.048 -0.092 0.000 1.138 198 H CB 2.020 31.702 29.762 -0.133 0.000 1.816 198 H HN 0.586 nan 8.280 nan 0.000 0.551 199 K N 1.064 121.097 120.400 -0.613 0.000 2.173 199 K HA -0.150 4.161 4.320 -0.013 0.000 0.207 199 K C 1.211 177.750 176.600 -0.101 0.000 1.046 199 K CA 2.292 58.380 56.287 -0.332 0.000 0.929 199 K CB -0.060 32.200 32.500 -0.400 0.000 0.720 199 K HN 0.652 nan 8.250 nan 0.000 0.453 200 T N -2.112 112.487 114.554 0.075 0.000 3.051 200 T HA -0.017 4.325 4.350 -0.013 0.000 0.269 200 T C 0.884 175.643 174.700 0.098 0.000 1.127 200 T CA 0.473 62.675 62.100 0.169 0.000 1.107 200 T CB 0.081 69.135 68.868 0.309 0.000 0.898 200 T HN 0.096 nan 8.240 nan 0.000 0.517 201 S N 0.166 115.907 115.700 0.069 0.000 2.540 201 S HA 0.454 4.916 4.470 -0.013 0.000 0.275 201 S C 1.055 175.662 174.600 0.012 0.000 1.123 201 S CA -0.197 58.025 58.200 0.037 0.000 0.907 201 S CB 1.756 64.979 63.200 0.039 0.000 1.081 201 S HN 0.350 nan 8.310 nan 0.000 0.476 202 T N 0.966 115.523 114.554 0.005 0.000 2.904 202 T HA 0.092 4.434 4.350 -0.013 0.000 0.267 202 T C 0.921 175.616 174.700 -0.008 0.000 1.059 202 T CA 0.954 63.051 62.100 -0.005 0.000 1.137 202 T CB -0.500 68.366 68.868 -0.004 0.000 0.879 202 T HN 0.766 nan 8.240 nan 0.000 0.467 203 S N 2.128 117.824 115.700 -0.007 0.000 2.537 203 S HA 0.653 5.115 4.470 -0.013 0.000 0.301 203 S C -2.912 171.678 174.600 -0.016 0.000 1.092 203 S CA -1.828 56.364 58.200 -0.013 0.000 1.048 203 S CB 1.716 64.908 63.200 -0.013 0.000 1.053 203 S HN 0.150 nan 8.310 nan 0.000 0.501 204 P HA 0.270 nan 4.420 nan 0.000 0.271 204 P C -0.734 176.541 177.300 -0.041 0.000 1.233 204 P CA -0.428 62.650 63.100 -0.037 0.000 0.789 204 P CB 0.415 32.084 31.700 -0.052 0.000 0.951 205 I N 0.837 121.375 120.570 -0.053 0.000 2.315 205 I HA 0.176 4.338 4.170 -0.013 0.000 0.291 205 I C 0.001 176.069 176.117 -0.082 0.000 1.006 205 I CA -0.760 60.506 61.300 -0.057 0.000 1.265 205 I CB 1.277 39.244 38.000 -0.055 0.000 1.387 205 I HN -0.029 nan 8.210 nan 0.000 0.475 206 V N 7.500 127.370 119.914 -0.073 0.000 2.417 206 V HA 0.452 4.564 4.120 -0.013 0.000 0.291 206 V C -0.045 175.999 176.094 -0.083 0.000 1.024 206 V CA -0.741 61.505 62.300 -0.089 0.000 0.861 206 V CB 1.602 33.382 31.823 -0.072 0.000 0.985 206 V HN 0.569 nan 8.190 nan 0.000 0.436 207 K N 3.228 123.564 120.400 -0.108 0.000 2.378 207 K HA 0.815 5.127 4.320 -0.013 0.000 0.252 207 K C -0.685 175.869 176.600 -0.076 0.000 0.931 207 K CA -0.414 55.823 56.287 -0.083 0.000 0.794 207 K CB 2.442 34.885 32.500 -0.095 0.000 1.181 207 K HN 0.877 nan 8.250 nan 0.000 0.425 208 S N 0.698 116.384 115.700 -0.024 0.000 2.615 208 S HA 0.778 5.240 4.470 -0.013 0.000 0.269 208 S C -0.958 173.700 174.600 0.097 0.000 1.161 208 S CA -1.034 57.151 58.200 -0.024 0.000 0.817 208 S CB 1.046 64.195 63.200 -0.086 0.000 1.131 208 S HN 0.493 nan 8.310 nan 0.000 0.467 209 F N -0.813 119.195 119.950 0.097 0.000 2.603 209 F HA 0.730 5.255 4.527 -0.003 0.000 0.317 209 F C -0.856 175.030 175.800 0.144 0.000 1.066 209 F CA -1.009 57.049 58.000 0.097 0.000 0.941 209 F CB 1.280 40.334 39.000 0.090 0.000 1.291 209 F HN 0.601 nan 8.300 nan 0.000 0.472 210 N N 1.710 120.601 118.700 0.318 0.000 2.321 210 N HA 0.319 5.051 4.740 -0.013 0.000 0.299 210 N C 0.231 175.936 175.510 0.324 0.000 1.048 210 N CA -0.769 52.415 53.050 0.224 0.000 0.836 210 N CB 2.539 41.092 38.487 0.110 0.000 1.269 210 N HN 0.646 nan 8.380 nan 0.000 0.486 211 R N 0.962 121.639 120.500 0.296 0.000 2.115 211 R HA -0.092 4.240 4.340 -0.013 0.000 0.230 211 R C 0.990 177.369 176.300 0.130 0.000 1.111 211 R CA 1.073 57.314 56.100 0.234 0.000 0.976 211 R CB -0.225 30.160 30.300 0.142 0.000 0.870 211 R HN 0.591 nan 8.270 nan 0.000 0.445 212 N N 1.419 120.176 118.700 0.095 0.000 2.551 212 N HA -0.076 4.656 4.740 -0.013 0.000 0.199 212 N C -0.243 175.304 175.510 0.061 0.000 1.277 212 N CA 0.491 53.577 53.050 0.060 0.000 0.870 212 N CB -0.033 38.477 38.487 0.038 0.000 1.028 212 N HN 0.298 nan 8.380 nan 0.000 0.452 213 E N 0.000 120.249 120.200 0.082 0.000 2.725 213 E HA 0.000 4.342 4.350 -0.013 0.000 0.291 213 E CA 0.000 56.441 56.400 0.069 0.000 0.976 213 E CB 0.000 29.750 29.700 0.083 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440