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 2a6d_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQTTSS LSASLGDRVT IScRASQDIS NYLNWYQQKP DGTVKLLIYY DATA SEQUENCE TSRLHSGVPS RFSGSGSGTD YSLTISNLEQ EDIATYFcQQ GNTLPRTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 0.000 176.303 176.300 0.004 0.000 2.045 1 D CA 0.000 54.001 54.000 0.002 0.000 0.868 1 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 2 I N 1.259 121.828 120.570 -0.001 0.000 2.328 2 I HA 0.206 4.369 4.170 -0.012 0.000 0.287 2 I C -0.560 175.559 176.117 0.003 0.000 1.012 2 I CA -0.475 60.826 61.300 0.001 0.000 1.195 2 I CB 1.096 39.093 38.000 -0.006 0.000 1.350 2 I HN 0.024 nan 8.210 nan 0.000 0.464 3 Q N 6.598 126.407 119.800 0.015 0.000 2.323 3 Q HA 0.350 4.682 4.340 -0.012 0.000 0.257 3 Q C -0.540 175.476 176.000 0.028 0.000 1.022 3 Q CA -0.049 55.769 55.803 0.025 0.000 0.919 3 Q CB 0.733 29.490 28.738 0.031 0.000 1.220 3 Q HN 0.434 nan 8.270 nan 0.000 0.427 4 M N 2.242 121.858 119.600 0.027 0.000 2.146 4 M HA 0.236 4.709 4.480 -0.012 0.000 0.352 4 M C -0.447 175.890 176.300 0.062 0.000 1.343 4 M CA 0.110 55.425 55.300 0.026 0.000 1.115 4 M CB 0.249 32.852 32.600 0.005 0.000 1.657 4 M HN 0.408 nan 8.290 nan 0.000 0.471 5 T N 3.838 118.430 114.554 0.064 0.000 2.791 5 T HA 0.424 4.766 4.350 -0.012 0.000 0.288 5 T C 0.045 174.800 174.700 0.091 0.000 0.999 5 T CA -0.695 61.451 62.100 0.075 0.000 0.952 5 T CB 1.149 70.054 68.868 0.061 0.000 0.938 5 T HN 0.475 nan 8.240 nan 0.000 0.444 6 Q N 2.599 122.463 119.800 0.106 0.000 2.509 6 Q HA 0.404 4.737 4.340 -0.012 0.000 0.236 6 Q C 0.393 176.448 176.000 0.092 0.000 1.073 6 Q CA -0.455 55.422 55.803 0.123 0.000 0.867 6 Q CB 0.824 29.654 28.738 0.153 0.000 1.181 6 Q HN 0.921 nan 8.270 nan 0.000 0.526 7 T N 1.707 116.308 114.554 0.079 0.000 2.817 7 T HA 0.270 4.612 4.350 -0.012 0.000 0.295 7 T C 0.222 174.952 174.700 0.050 0.000 0.958 7 T CA 0.428 62.561 62.100 0.055 0.000 1.157 7 T CB 0.113 69.009 68.868 0.046 0.000 0.898 7 T HN 0.497 nan 8.240 nan 0.000 0.536 8 T N 2.692 117.267 114.554 0.035 0.000 1.424 8 T HA -0.066 4.277 4.350 -0.012 0.000 0.684 8 T C 1.099 175.813 174.700 0.023 0.000 0.957 8 T CA -0.102 62.012 62.100 0.022 0.000 3.613 8 T CB -1.371 67.510 68.868 0.023 0.000 2.091 8 T HN 0.731 nan 8.240 nan 0.000 0.441 9 S N 1.124 116.829 115.700 0.007 0.000 2.356 9 S HA 0.206 4.669 4.470 -0.012 0.000 0.219 9 S C 1.208 175.807 174.600 -0.001 0.000 1.036 9 S CA 0.316 58.518 58.200 0.003 0.000 0.965 9 S CB 0.259 63.452 63.200 -0.012 0.000 0.864 9 S HN 0.764 nan 8.310 nan 0.000 0.471 10 S N 1.150 116.843 115.700 -0.012 0.000 2.462 10 S HA 0.650 5.112 4.470 -0.012 0.000 0.294 10 S C -1.200 173.400 174.600 -0.000 0.000 1.144 10 S CA -0.589 57.608 58.200 -0.006 0.000 1.088 10 S CB 0.953 64.131 63.200 -0.036 0.000 1.009 10 S HN 0.227 nan 8.310 nan 0.000 0.484 11 L N 4.405 125.637 121.223 0.015 0.000 2.349 11 L HA 0.594 4.927 4.340 -0.012 0.000 0.278 11 L C -0.321 176.565 176.870 0.026 0.000 0.996 11 L CA 0.042 54.887 54.840 0.008 0.000 0.825 11 L CB 1.619 43.671 42.059 -0.012 0.000 1.243 11 L HN 0.581 nan 8.230 nan 0.000 0.412 12 S N 3.194 118.914 115.700 0.035 0.000 2.610 12 S HA 0.967 5.430 4.470 -0.012 0.000 0.273 12 S C -0.311 174.313 174.600 0.041 0.000 1.274 12 S CA -0.068 58.173 58.200 0.069 0.000 1.023 12 S CB 1.486 64.750 63.200 0.106 0.000 0.962 12 S HN 1.004 nan 8.310 nan 0.000 0.523 13 A N 1.293 124.142 122.820 0.048 0.000 2.583 13 A HA 0.661 4.973 4.320 -0.012 0.000 0.292 13 A C -0.949 176.646 177.584 0.018 0.000 1.045 13 A CA -0.745 51.301 52.037 0.015 0.000 0.672 13 A CB 0.844 19.833 19.000 -0.017 0.000 1.283 13 A HN 0.573 nan 8.150 nan 0.000 0.419 14 S N 0.551 116.251 115.700 -0.000 0.000 2.509 14 S HA 0.590 5.052 4.470 -0.012 0.000 0.297 14 S C -0.022 174.568 174.600 -0.017 0.000 1.118 14 S CA -0.607 57.590 58.200 -0.005 0.000 1.074 14 S CB 0.928 64.122 63.200 -0.009 0.000 1.038 14 S HN 0.595 nan 8.310 nan 0.000 0.498 15 L N 2.648 123.862 121.223 -0.015 0.000 2.667 15 L HA 0.158 4.491 4.340 -0.012 0.000 0.278 15 L C 1.185 178.037 176.870 -0.030 0.000 1.217 15 L CA 0.498 55.325 54.840 -0.021 0.000 0.935 15 L CB -0.774 41.276 42.059 -0.014 0.000 1.193 15 L HN 1.073 nan 8.230 nan 0.000 0.493 16 G N 2.457 111.231 108.800 -0.043 0.000 2.756 16 G HA2 -0.138 3.815 3.960 -0.012 0.000 0.272 16 G HA3 -0.138 3.815 3.960 -0.012 0.000 0.272 16 G C -0.721 174.150 174.900 -0.049 0.000 1.128 16 G CA -0.606 44.466 45.100 -0.047 0.000 1.145 16 G HN 0.651 nan 8.290 nan 0.000 0.545 17 D N -0.860 119.502 120.400 -0.064 0.000 2.583 17 D HA 0.495 5.127 4.640 -0.012 0.000 0.248 17 D C -0.135 176.113 176.300 -0.087 0.000 1.209 17 D CA -0.721 53.242 54.000 -0.062 0.000 0.848 17 D CB 1.181 41.950 40.800 -0.052 0.000 1.431 17 D HN 0.249 nan 8.370 nan 0.000 0.436 18 R N 1.192 121.641 120.500 -0.084 0.000 2.221 18 R HA 0.513 4.846 4.340 -0.012 0.000 0.327 18 R C -1.163 175.068 176.300 -0.114 0.000 1.033 18 R CA -0.417 55.620 56.100 -0.104 0.000 0.887 18 R CB 0.682 30.931 30.300 -0.084 0.000 1.057 18 R HN 0.181 nan 8.270 nan 0.000 0.455 19 V N 3.470 123.290 119.914 -0.156 0.000 2.459 19 V HA 0.377 4.490 4.120 -0.012 0.000 0.295 19 V C -0.100 175.877 176.094 -0.194 0.000 1.029 19 V CA -0.590 61.610 62.300 -0.167 0.000 0.874 19 V CB 2.073 33.776 31.823 -0.200 0.000 0.985 19 V HN 0.748 nan 8.190 nan 0.000 0.438 20 T N 5.842 120.302 114.554 -0.156 0.000 2.847 20 T HA 0.590 4.932 4.350 -0.012 0.000 0.291 20 T C -0.376 174.241 174.700 -0.137 0.000 0.998 20 T CA -0.133 61.873 62.100 -0.156 0.000 0.967 20 T CB 0.823 69.632 68.868 -0.099 0.000 0.954 20 T HN 0.395 nan 8.240 nan 0.000 0.441 21 I N 3.005 123.455 120.570 -0.200 0.000 2.304 21 I HA 0.287 4.449 4.170 -0.012 0.000 0.291 21 I C 0.536 176.680 176.117 0.045 0.000 1.018 21 I CA -0.469 60.761 61.300 -0.117 0.000 1.260 21 I CB 1.204 39.065 38.000 -0.231 0.000 1.390 21 I HN 0.523 nan 8.210 nan 0.000 0.475 22 S N 5.006 120.790 115.700 0.141 0.000 2.586 22 S HA 0.416 4.879 4.470 -0.012 0.000 0.274 22 S C -0.515 174.287 174.600 0.338 0.000 1.281 22 S CA -0.605 57.730 58.200 0.225 0.000 1.035 22 S CB 1.607 64.883 63.200 0.125 0.000 0.962 22 S HN 0.749 nan 8.310 nan 0.000 0.512 23 c N 3.310 122.115 118.600 0.342 0.000 2.782 23 c HA 0.755 5.318 4.570 -0.012 0.000 0.328 23 c C -0.894 173.318 174.090 0.204 0.000 1.145 23 c CA -0.624 55.848 56.329 0.237 0.000 1.358 23 c CB 1.010 43.584 42.510 0.107 0.000 1.841 23 c HN 1.054 nan 8.230 nan 0.000 0.477 24 R N 4.277 124.860 120.500 0.139 0.000 2.510 24 R HA 0.667 4.999 4.340 -0.012 0.000 0.294 24 R C -0.558 175.800 176.300 0.097 0.000 1.056 24 R CA -0.099 56.081 56.100 0.134 0.000 0.918 24 R CB 1.497 31.855 30.300 0.097 0.000 1.187 24 R HN 0.972 nan 8.270 nan 0.000 0.437 25 A N 1.949 124.838 122.820 0.114 0.000 2.322 25 A HA 0.248 4.561 4.320 -0.012 0.000 0.269 25 A C 1.061 178.682 177.584 0.061 0.000 1.094 25 A CA -0.051 52.026 52.037 0.067 0.000 0.807 25 A CB 0.933 19.971 19.000 0.063 0.000 1.047 25 A HN 0.929 nan 8.150 nan 0.000 0.487 26 S N 0.054 115.779 115.700 0.042 0.000 2.515 26 S HA 0.054 4.517 4.470 -0.012 0.000 0.231 26 S C 0.577 175.200 174.600 0.038 0.000 0.987 26 S CA 0.900 59.123 58.200 0.037 0.000 0.936 26 S CB -0.515 62.702 63.200 0.028 0.000 0.766 26 S HN 0.951 nan 8.310 nan 0.000 0.528 27 Q N -0.486 119.341 119.800 0.045 0.000 2.814 27 Q HA 0.382 4.715 4.340 -0.012 0.000 0.322 27 Q C -1.802 174.239 176.000 0.068 0.000 0.888 27 Q CA -1.054 54.777 55.803 0.047 0.000 0.768 27 Q CB 0.224 28.985 28.738 0.038 0.000 1.443 27 Q HN 0.054 nan 8.270 nan 0.000 0.497 28 D N 1.539 121.978 120.400 0.065 0.000 2.338 28 D HA 0.151 4.784 4.640 -0.012 0.000 0.255 28 D C 0.368 176.725 176.300 0.096 0.000 1.237 28 D CA -0.127 53.923 54.000 0.083 0.000 0.883 28 D CB 0.596 41.432 40.800 0.060 0.000 1.087 28 D HN 0.577 nan 8.370 nan 0.000 0.485 29 I N 0.512 121.153 120.570 0.120 0.000 3.850 29 I HA 0.102 4.265 4.170 -0.012 0.000 0.333 29 I C 0.390 176.594 176.117 0.146 0.000 1.511 29 I CA -0.699 60.671 61.300 0.116 0.000 1.199 29 I CB -0.299 37.719 38.000 0.031 0.000 1.217 29 I HN 0.068 nan 8.210 nan 0.000 0.423 30 S N 2.797 118.558 115.700 0.103 0.000 3.367 30 S HA -0.281 4.182 4.470 -0.012 0.000 0.375 30 S C 0.874 175.287 174.600 -0.312 0.000 0.962 30 S CA 1.282 59.465 58.200 -0.028 0.000 1.229 30 S CB -1.451 61.785 63.200 0.061 0.000 0.905 30 S HN 0.933 nan 8.310 nan 0.000 0.482 31 N N -1.928 116.704 118.700 -0.113 0.000 2.936 31 N HA -0.210 4.523 4.740 -0.012 0.000 0.236 31 N C -0.433 174.920 175.510 -0.263 0.000 0.930 31 N CA 1.620 54.557 53.050 -0.189 0.000 0.966 31 N CB -1.619 36.628 38.487 -0.400 0.000 1.090 31 N HN 0.784 nan 8.380 nan 0.000 0.592 32 Y N 0.467 120.790 120.300 0.038 0.000 2.603 32 Y HA 0.313 4.856 4.550 -0.013 0.000 0.341 32 Y C 0.498 176.308 175.900 -0.150 0.000 1.272 32 Y CA -0.502 57.630 58.100 0.053 0.000 1.891 32 Y CB 0.057 38.547 38.460 0.051 0.000 1.910 32 Y HN 0.090 nan 8.280 nan 0.000 0.432 33 L N 3.022 124.170 121.223 -0.124 0.000 2.362 33 L HA 0.536 4.868 4.340 -0.012 0.000 0.275 33 L C -1.040 175.714 176.870 -0.194 0.000 0.998 33 L CA -0.448 54.187 54.840 -0.342 0.000 0.820 33 L CB 1.049 42.676 42.059 -0.719 0.000 1.270 33 L HN 0.325 nan 8.230 nan 0.000 0.415 34 N N 3.477 122.015 118.700 -0.271 0.000 2.335 34 N HA 0.489 5.222 4.740 -0.012 0.000 0.304 34 N C -1.830 173.432 175.510 -0.414 0.000 1.135 34 N CA -0.252 52.670 53.050 -0.214 0.000 0.817 34 N CB 1.821 40.231 38.487 -0.128 0.000 1.294 34 N HN 0.515 nan 8.380 nan 0.000 0.497 35 W N 0.877 121.980 121.300 -0.328 0.000 2.839 35 W HA 0.445 5.104 4.660 -0.001 0.000 0.334 35 W C -0.833 175.406 176.519 -0.466 0.000 1.064 35 W CA -0.553 56.669 57.345 -0.204 0.000 1.236 35 W CB 0.969 30.427 29.460 -0.005 0.000 1.405 35 W HN 0.390 nan 8.180 nan 0.000 0.478 36 Y N 1.109 121.693 120.300 0.472 0.000 2.549 36 Y HA 0.492 5.034 4.550 -0.013 0.000 0.339 36 Y C -0.035 175.988 175.900 0.204 0.000 1.053 36 Y CA -1.301 56.979 58.100 0.299 0.000 1.105 36 Y CB 2.129 40.767 38.460 0.298 0.000 1.258 36 Y HN 0.230 nan 8.280 nan 0.000 0.478 37 Q N 2.493 122.389 119.800 0.160 0.000 2.292 37 Q HA 0.259 4.591 4.340 -0.012 0.000 0.270 37 Q C -1.743 174.225 176.000 -0.054 0.000 1.024 37 Q CA -0.802 54.888 55.803 -0.188 0.000 0.768 37 Q CB 2.131 30.675 28.738 -0.323 0.000 1.250 37 Q HN 0.864 nan 8.270 nan 0.000 0.447 38 Q N 4.214 123.989 119.800 -0.041 0.000 2.348 38 Q HA 0.365 4.697 4.340 -0.012 0.000 0.265 38 Q C -1.138 174.852 176.000 -0.016 0.000 0.998 38 Q CA -0.442 55.388 55.803 0.046 0.000 0.831 38 Q CB 1.229 30.095 28.738 0.214 0.000 1.251 38 Q HN 0.420 nan 8.270 nan 0.000 0.456 39 K N 4.202 124.598 120.400 -0.008 0.000 2.098 39 K HA 0.209 4.522 4.320 -0.012 0.000 0.257 39 K C -1.897 174.717 176.600 0.023 0.000 0.999 39 K CA -1.872 54.417 56.287 0.004 0.000 0.924 39 K CB 0.807 33.313 32.500 0.010 0.000 1.028 39 K HN 0.426 nan 8.250 nan 0.000 0.466 40 P HA -0.256 nan 4.420 nan 0.000 0.217 40 P C 0.310 177.627 177.300 0.028 0.000 1.158 40 P CA 1.600 64.721 63.100 0.034 0.000 0.887 40 P CB -0.008 31.711 31.700 0.032 0.000 0.792 41 D N -1.580 118.832 120.400 0.021 0.000 2.389 41 D HA -0.018 4.615 4.640 -0.012 0.000 0.250 41 D C 1.428 177.735 176.300 0.011 0.000 1.136 41 D CA 0.974 54.983 54.000 0.015 0.000 0.945 41 D CB -1.329 39.478 40.800 0.011 0.000 0.890 41 D HN 0.335 nan 8.370 nan 0.000 0.525 42 G N 0.005 108.815 108.800 0.016 0.000 2.267 42 G HA2 -0.328 3.625 3.960 -0.012 0.000 0.257 42 G HA3 -0.328 3.625 3.960 -0.012 0.000 0.257 42 G C 0.572 175.470 174.900 -0.004 0.000 0.998 42 G CA 0.716 45.820 45.100 0.007 0.000 0.620 42 G HN 0.912 nan 8.290 nan 0.000 0.529 43 T N -0.474 114.080 114.554 -0.000 0.000 2.916 43 T HA 0.538 4.881 4.350 -0.012 0.000 0.303 43 T C 0.332 175.033 174.700 0.002 0.000 1.025 43 T CA 0.176 62.273 62.100 -0.004 0.000 1.142 43 T CB 1.793 70.662 68.868 0.001 0.000 0.947 43 T HN 0.876 nan 8.240 nan 0.000 0.544 44 V N 3.744 123.655 119.914 -0.004 0.000 2.732 44 V HA 0.707 4.820 4.120 -0.012 0.000 0.310 44 V C 0.222 176.346 176.094 0.049 0.000 1.053 44 V CA -0.882 61.430 62.300 0.019 0.000 0.957 44 V CB 1.887 33.691 31.823 -0.031 0.000 1.018 44 V HN 1.034 nan 8.190 nan 0.000 0.452 45 K N 1.740 122.202 120.400 0.104 0.000 2.532 45 K HA 0.639 4.952 4.320 -0.012 0.000 0.265 45 K C -1.829 174.882 176.600 0.185 0.000 0.948 45 K CA -0.792 55.554 56.287 0.099 0.000 0.842 45 K CB 2.549 35.059 32.500 0.016 0.000 1.392 45 K HN 0.527 nan 8.250 nan 0.000 0.436 46 L N 4.250 125.557 121.223 0.139 0.000 2.309 46 L HA 0.399 4.732 4.340 -0.012 0.000 0.282 46 L C -0.419 176.427 176.870 -0.040 0.000 1.036 46 L CA 0.070 54.962 54.840 0.086 0.000 0.806 46 L CB 0.867 42.993 42.059 0.111 0.000 1.220 46 L HN 0.783 nan 8.230 nan 0.000 0.429 47 L N 4.411 125.574 121.223 -0.100 0.000 2.588 47 L HA 0.419 4.752 4.340 -0.012 0.000 0.194 47 L C 0.052 176.839 176.870 -0.139 0.000 1.070 47 L CA -0.003 54.703 54.840 -0.224 0.000 0.852 47 L CB 0.229 42.073 42.059 -0.357 0.000 1.199 47 L HN 0.451 nan 8.230 nan 0.000 0.486 48 I N -1.048 119.525 120.570 0.004 0.000 2.934 48 I HA 0.360 4.523 4.170 -0.012 0.000 0.306 48 I C -1.397 174.867 176.117 0.246 0.000 1.110 48 I CA -0.983 60.382 61.300 0.108 0.000 1.019 48 I CB 2.574 40.653 38.000 0.132 0.000 1.227 48 I HN -0.019 nan 8.210 nan 0.000 0.434 49 Y N 2.528 122.896 120.300 0.114 0.000 2.609 49 Y HA 0.594 5.136 4.550 -0.013 0.000 0.336 49 Y C -0.999 175.044 175.900 0.238 0.000 1.129 49 Y CA -1.846 56.325 58.100 0.119 0.000 1.040 49 Y CB 0.531 39.044 38.460 0.088 0.000 1.310 49 Y HN 0.544 nan 8.280 nan 0.000 0.460 50 Y N 1.993 122.393 120.300 0.167 0.000 2.823 50 Y HA -0.166 4.377 4.550 -0.012 0.000 0.067 50 Y C 0.947 176.861 175.900 0.023 0.000 1.990 50 Y CA 1.473 59.628 58.100 0.092 0.000 1.150 50 Y CB -1.377 37.124 38.460 0.069 0.000 1.811 50 Y HN 1.573 nan 8.280 nan 0.000 0.302 51 T N 3.136 117.605 114.554 -0.140 0.000 3.757 51 T HA -0.224 4.118 4.350 -0.012 0.000 0.349 51 T C 0.598 175.313 174.700 0.024 0.000 0.760 51 T CA 2.497 64.518 62.100 -0.132 0.000 1.833 51 T CB -1.276 67.409 68.868 -0.306 0.000 1.881 51 T HN 2.148 nan 8.240 nan 0.000 0.753 52 S N -1.110 114.646 115.700 0.093 0.000 3.914 52 S HA -0.143 4.320 4.470 -0.012 0.000 0.638 52 S C 0.613 175.234 174.600 0.036 0.000 1.812 52 S CA 0.616 58.919 58.200 0.172 0.000 1.988 52 S CB -0.899 62.445 63.200 0.241 0.000 0.329 52 S HN 0.920 nan 8.310 nan 0.000 1.785 53 R N -0.916 119.623 120.500 0.064 0.000 1.238 53 R HA -0.233 4.100 4.340 -0.012 0.000 0.031 53 R C -0.130 176.201 176.300 0.052 0.000 0.958 53 R CA 1.827 57.948 56.100 0.035 0.000 1.983 53 R CB -1.585 28.697 30.300 -0.029 0.000 0.178 53 R HN 0.673 nan 8.270 nan 0.000 0.730 54 L N 3.105 124.259 121.223 -0.115 0.000 2.455 54 L HA 0.118 4.451 4.340 -0.012 0.000 0.272 54 L C 0.419 177.247 176.870 -0.069 0.000 1.174 54 L CA 0.563 55.223 54.840 -0.300 0.000 0.869 54 L CB 0.183 41.570 42.059 -1.119 0.000 1.130 54 L HN 0.258 nan 8.230 nan 0.000 0.474 55 H N 0.690 119.721 119.070 -0.066 0.000 2.502 55 H HA 0.224 4.772 4.556 -0.013 0.000 0.338 55 H C 0.600 176.057 175.328 0.216 0.000 1.155 55 H CA -0.262 55.834 56.048 0.080 0.000 1.237 55 H CB 2.046 31.846 29.762 0.064 0.000 1.534 55 H HN 0.550 nan 8.280 nan 0.000 0.523 56 S N 0.432 116.268 115.700 0.225 0.000 2.499 56 S HA 0.204 4.666 4.470 -0.012 0.000 0.225 56 S C 1.238 175.915 174.600 0.129 0.000 1.050 56 S CA 0.694 59.005 58.200 0.185 0.000 0.928 56 S CB 0.256 63.517 63.200 0.101 0.000 0.803 56 S HN 0.951 nan 8.310 nan 0.000 0.506 57 G N 0.810 109.679 108.800 0.115 0.000 4.362 57 G HA2 0.048 4.001 3.960 -0.012 0.000 0.220 57 G HA3 0.048 4.001 3.960 -0.012 0.000 0.220 57 G C 0.084 175.038 174.900 0.090 0.000 0.795 57 G CA 0.030 45.191 45.100 0.101 0.000 0.920 57 G HN 0.835 nan 8.290 nan 0.000 0.715 58 V N -0.384 119.562 119.914 0.053 0.000 3.237 58 V HA 0.692 4.805 4.120 -0.012 0.000 0.305 58 V C -1.701 174.499 176.094 0.176 0.000 1.096 58 V CA -1.359 60.942 62.300 0.001 0.000 1.130 58 V CB 0.510 32.163 31.823 -0.283 0.000 1.048 58 V HN 0.019 nan 8.190 nan 0.000 0.484 59 P HA 0.177 nan 4.420 nan 0.000 0.270 59 P C 0.703 178.232 177.300 0.380 0.000 1.227 59 P CA 0.450 63.736 63.100 0.311 0.000 0.788 59 P CB 0.434 32.332 31.700 0.330 0.000 0.926 60 S N 0.828 116.671 115.700 0.237 0.000 2.555 60 S HA -0.108 4.355 4.470 -0.012 0.000 0.230 60 S C 1.350 176.035 174.600 0.141 0.000 0.978 60 S CA 0.331 58.639 58.200 0.180 0.000 0.934 60 S CB -0.662 62.582 63.200 0.074 0.000 0.766 60 S HN 0.522 nan 8.310 nan 0.000 0.533 61 R N -0.238 120.319 120.500 0.096 0.000 2.240 61 R HA 0.247 4.580 4.340 -0.012 0.000 0.203 61 R C -0.402 175.821 176.300 -0.130 0.000 1.011 61 R CA 0.045 56.107 56.100 -0.064 0.000 1.007 61 R CB -0.446 29.750 30.300 -0.173 0.000 0.911 61 R HN 0.310 nan 8.270 nan 0.000 0.468 62 F N 1.916 121.905 119.950 0.064 0.000 2.444 62 F HA 0.269 4.798 4.527 0.003 0.000 0.360 62 F C 0.566 176.425 175.800 0.099 0.000 1.106 62 F CA 0.052 58.054 58.000 0.003 0.000 1.170 62 F CB 1.397 40.344 39.000 -0.089 0.000 1.113 62 F HN 0.013 nan 8.300 nan 0.000 0.521 63 S N 2.519 118.314 115.700 0.159 0.000 2.671 63 S HA 0.957 5.420 4.470 -0.012 0.000 0.299 63 S C -0.521 174.114 174.600 0.057 0.000 1.116 63 S CA -0.331 57.959 58.200 0.151 0.000 0.912 63 S CB 1.895 65.125 63.200 0.049 0.000 1.130 63 S HN 0.898 nan 8.310 nan 0.000 0.501 64 G N 0.664 109.506 108.800 0.071 0.000 2.755 64 G HA2 0.589 4.542 3.960 -0.012 0.000 0.297 64 G HA3 0.589 4.542 3.960 -0.012 0.000 0.297 64 G C -0.966 173.989 174.900 0.091 0.000 1.441 64 G CA 0.062 45.197 45.100 0.057 0.000 0.964 64 G HN 1.425 nan 8.290 nan 0.000 0.540 65 S N -0.188 115.587 115.700 0.125 0.000 2.688 65 S HA 0.997 5.459 4.470 -0.012 0.000 0.275 65 S C -0.142 174.553 174.600 0.157 0.000 1.175 65 S CA 0.035 58.295 58.200 0.099 0.000 0.818 65 S CB 1.746 64.960 63.200 0.022 0.000 1.157 65 S HN 2.633 nan 8.310 nan 0.000 0.482 66 G N -0.147 108.659 108.800 0.011 0.000 2.350 66 G HA2 0.521 4.474 3.960 -0.012 0.000 0.305 66 G HA3 0.521 4.474 3.960 -0.012 0.000 0.305 66 G C -1.186 173.413 174.900 -0.502 0.000 1.479 66 G CA -0.073 44.856 45.100 -0.285 0.000 0.949 66 G HN 1.964 nan 8.290 nan 0.000 0.651 67 S N -0.797 114.395 115.700 -0.846 0.000 2.533 67 S HA 0.825 5.287 4.470 -0.012 0.000 0.271 67 S C 1.077 175.406 174.600 -0.451 0.000 1.143 67 S CA 0.437 58.345 58.200 -0.487 0.000 0.891 67 S CB 1.429 64.482 63.200 -0.245 0.000 1.105 67 S HN 2.816 nan 8.310 nan 0.000 0.468 68 G N 2.398 111.106 108.800 -0.153 0.000 4.297 68 G HA2 -0.414 3.538 3.960 -0.012 0.000 0.359 68 G HA3 -0.414 3.538 3.960 -0.012 0.000 0.359 68 G C 0.948 175.892 174.900 0.074 0.000 1.454 68 G CA 1.637 46.723 45.100 -0.022 0.000 1.272 68 G HN 1.180 nan 8.290 nan 0.000 0.797 69 T N 0.643 115.184 114.554 -0.022 0.000 3.026 69 T HA 0.295 4.638 4.350 -0.012 0.000 0.245 69 T C 0.006 174.757 174.700 0.086 0.000 1.004 69 T CA 0.827 62.992 62.100 0.109 0.000 1.069 69 T CB 0.217 69.119 68.868 0.056 0.000 1.005 69 T HN 0.449 nan 8.240 nan 0.000 0.472 70 D N 1.008 121.297 120.400 -0.185 0.000 2.232 70 D HA 0.540 5.173 4.640 -0.012 0.000 0.242 70 D C -0.988 175.046 176.300 -0.443 0.000 1.093 70 D CA -0.115 53.796 54.000 -0.147 0.000 0.845 70 D CB 0.829 41.578 40.800 -0.085 0.000 1.124 70 D HN 0.248 nan 8.370 nan 0.000 0.467 71 Y N -0.089 120.263 120.300 0.087 0.000 2.669 71 Y HA 0.684 5.226 4.550 -0.014 0.000 0.335 71 Y C 0.065 176.129 175.900 0.274 0.000 1.116 71 Y CA -0.940 57.252 58.100 0.154 0.000 1.081 71 Y CB 2.036 40.582 38.460 0.144 0.000 1.297 71 Y HN 0.370 nan 8.280 nan 0.000 0.484 72 S N 0.481 116.499 115.700 0.530 0.000 2.580 72 S HA 0.569 5.032 4.470 -0.012 0.000 0.281 72 S C -2.142 172.503 174.600 0.074 0.000 1.129 72 S CA -0.915 57.500 58.200 0.359 0.000 0.862 72 S CB 1.102 64.380 63.200 0.131 0.000 1.090 72 S HN 0.879 nan 8.310 nan 0.000 0.451 73 L N 1.541 122.485 121.223 -0.465 0.000 2.325 73 L HA 0.903 5.235 4.340 -0.012 0.000 0.278 73 L C -1.119 175.500 176.870 -0.419 0.000 1.023 73 L CA -0.028 54.380 54.840 -0.720 0.000 0.811 73 L CB 2.057 43.176 42.059 -1.566 0.000 1.249 73 L HN 0.941 nan 8.230 nan 0.000 0.431 74 T N 5.545 119.932 114.554 -0.277 0.000 2.921 74 T HA 0.511 4.854 4.350 -0.012 0.000 0.297 74 T C -0.447 174.103 174.700 -0.250 0.000 1.013 74 T CA -0.230 61.731 62.100 -0.231 0.000 0.990 74 T CB 1.337 70.117 68.868 -0.147 0.000 1.023 74 T HN 0.404 nan 8.240 nan 0.000 0.447 75 I N 3.222 123.596 120.570 -0.328 0.000 2.337 75 I HA 0.169 4.332 4.170 -0.012 0.000 0.285 75 I C 1.755 177.698 176.117 -0.289 0.000 1.041 75 I CA -0.495 60.539 61.300 -0.443 0.000 1.199 75 I CB 1.456 39.114 38.000 -0.570 0.000 1.370 75 I HN 0.818 nan 8.210 nan 0.000 0.470 76 S N 4.699 120.264 115.700 -0.224 0.000 2.383 76 S HA -0.204 4.259 4.470 -0.012 0.000 0.229 76 S C 0.763 175.283 174.600 -0.133 0.000 1.030 76 S CA 1.302 59.415 58.200 -0.146 0.000 1.002 76 S CB -0.305 62.833 63.200 -0.103 0.000 0.829 76 S HN 0.812 nan 8.310 nan 0.000 0.467 77 N N -0.184 118.421 118.700 -0.157 0.000 2.607 77 N HA 0.380 5.113 4.740 -0.012 0.000 0.271 77 N C -1.182 174.242 175.510 -0.144 0.000 1.142 77 N CA -0.650 52.328 53.050 -0.121 0.000 0.810 77 N CB 0.998 39.434 38.487 -0.086 0.000 1.306 77 N HN 0.284 nan 8.380 nan 0.000 0.536 78 L N 1.507 122.649 121.223 -0.135 0.000 2.453 78 L HA 0.354 4.687 4.340 -0.012 0.000 0.272 78 L C 0.030 176.856 176.870 -0.074 0.000 1.182 78 L CA 0.666 55.430 54.840 -0.128 0.000 0.858 78 L CB 0.461 42.457 42.059 -0.105 0.000 1.120 78 L HN 0.646 nan 8.230 nan 0.000 0.474 79 E N 1.443 121.611 120.200 -0.054 0.000 2.312 79 E HA 0.190 4.533 4.350 -0.012 0.000 0.267 79 E C 0.041 176.654 176.600 0.022 0.000 0.894 79 E CA -0.632 55.762 56.400 -0.011 0.000 0.773 79 E CB 1.865 31.566 29.700 0.001 0.000 1.241 79 E HN 0.613 nan 8.360 nan 0.000 0.432 80 Q N 1.813 121.627 119.800 0.023 0.000 2.047 80 Q HA -0.310 4.022 4.340 -0.012 0.000 0.211 80 Q C 1.265 177.299 176.000 0.057 0.000 1.005 80 Q CA 2.704 58.527 55.803 0.033 0.000 0.866 80 Q CB -0.170 28.582 28.738 0.023 0.000 0.938 80 Q HN 0.698 nan 8.270 nan 0.000 0.414 81 E N -0.934 119.305 120.200 0.066 0.000 2.455 81 E HA -0.187 4.155 4.350 -0.012 0.000 0.202 81 E C 0.279 176.964 176.600 0.142 0.000 1.045 81 E CA 1.223 57.677 56.400 0.090 0.000 0.872 81 E CB -0.172 29.583 29.700 0.091 0.000 0.792 81 E HN 0.411 nan 8.360 nan 0.000 0.542 82 D N 0.648 121.141 120.400 0.155 0.000 2.328 82 D HA 0.077 4.710 4.640 -0.012 0.000 0.221 82 D C 0.024 176.478 176.300 0.257 0.000 1.072 82 D CA -0.014 54.140 54.000 0.256 0.000 0.850 82 D CB 0.218 41.119 40.800 0.167 0.000 0.922 82 D HN 0.191 nan 8.370 nan 0.000 0.516 83 I N 2.036 122.703 120.570 0.162 0.000 2.372 83 I HA 0.336 4.498 4.170 -0.012 0.000 0.298 83 I C 0.601 176.807 176.117 0.148 0.000 1.137 83 I CA -0.231 61.155 61.300 0.144 0.000 1.314 83 I CB -0.903 37.149 38.000 0.086 0.000 1.444 83 I HN -0.142 nan 8.210 nan 0.000 0.541 84 A N 5.040 127.991 122.820 0.218 0.000 2.515 84 A HA 0.780 5.092 4.320 -0.012 0.000 0.299 84 A C -0.470 177.162 177.584 0.080 0.000 1.179 84 A CA -0.518 51.565 52.037 0.077 0.000 0.656 84 A CB 1.157 20.101 19.000 -0.093 0.000 1.306 84 A HN 0.363 nan 8.150 nan 0.000 0.459 85 T N 1.087 115.585 114.554 -0.093 0.000 2.795 85 T HA 0.598 4.940 4.350 -0.012 0.000 0.282 85 T C -1.534 172.939 174.700 -0.378 0.000 0.980 85 T CA 0.356 62.373 62.100 -0.139 0.000 1.012 85 T CB 0.167 68.929 68.868 -0.176 0.000 0.936 85 T HN 0.319 nan 8.240 nan 0.000 0.457 86 Y N 2.328 122.484 120.300 -0.241 0.000 2.335 86 Y HA 0.571 5.111 4.550 -0.017 0.000 0.338 86 Y C -0.431 175.395 175.900 -0.123 0.000 0.977 86 Y CA -1.489 56.580 58.100 -0.051 0.000 1.114 86 Y CB 0.750 39.257 38.460 0.078 0.000 1.182 86 Y HN 0.536 nan 8.280 nan 0.000 0.463 87 F N 2.602 122.843 119.950 0.485 0.000 2.458 87 F HA 0.559 5.083 4.527 -0.006 0.000 0.336 87 F C 0.224 176.284 175.800 0.432 0.000 1.114 87 F CA -1.215 57.053 58.000 0.447 0.000 0.987 87 F CB 0.980 40.207 39.000 0.378 0.000 1.130 87 F HN 0.532 nan 8.300 nan 0.000 0.458 88 c N 2.167 120.908 118.600 0.234 0.000 2.335 88 c HA 0.841 5.403 4.570 -0.012 0.000 0.363 88 c C -0.568 173.444 174.090 -0.129 0.000 1.198 88 c CA -0.545 55.499 56.329 -0.475 0.000 2.279 88 c CB 1.520 43.272 42.510 -1.263 0.000 2.334 88 c HN 0.872 nan 8.230 nan 0.000 0.559 89 Q N 1.767 121.378 119.800 -0.315 0.000 2.313 89 Q HA 0.321 4.653 4.340 -0.012 0.000 0.255 89 Q C -1.426 174.375 176.000 -0.331 0.000 0.944 89 Q CA 0.043 55.643 55.803 -0.338 0.000 0.881 89 Q CB 2.067 30.576 28.738 -0.382 0.000 1.375 89 Q HN 1.031 nan 8.270 nan 0.000 0.422 90 Q N 1.272 120.891 119.800 -0.302 0.000 2.293 90 Q HA 0.681 5.014 4.340 -0.012 0.000 0.251 90 Q C 0.128 176.025 176.000 -0.173 0.000 0.930 90 Q CA 0.088 55.763 55.803 -0.214 0.000 0.893 90 Q CB 1.302 29.945 28.738 -0.158 0.000 1.215 90 Q HN 0.677 nan 8.270 nan 0.000 0.425 91 G N 1.547 110.296 108.800 -0.085 0.000 4.803 91 G HA2 0.076 4.029 3.960 -0.012 0.000 0.266 91 G HA3 0.076 4.029 3.960 -0.012 0.000 0.266 91 G C -0.066 174.755 174.900 -0.130 0.000 1.111 91 G CA -0.162 44.876 45.100 -0.104 0.000 0.874 91 G HN 0.672 nan 8.290 nan 0.000 0.555 92 N N 0.190 118.860 118.700 -0.049 0.000 2.428 92 N HA 0.216 4.948 4.740 -0.012 0.000 0.181 92 N C 1.112 176.588 175.510 -0.056 0.000 1.028 92 N CA 1.491 54.530 53.050 -0.017 0.000 0.877 92 N CB 0.425 39.007 38.487 0.157 0.000 1.064 92 N HN 0.320 nan 8.380 nan 0.000 0.434 93 T N 0.485 115.013 114.554 -0.043 0.000 2.885 93 T HA 0.548 4.891 4.350 -0.012 0.000 0.285 93 T C -0.524 174.142 174.700 -0.057 0.000 1.019 93 T CA -0.673 61.402 62.100 -0.041 0.000 1.010 93 T CB 0.691 69.548 68.868 -0.018 0.000 1.022 93 T HN 0.086 nan 8.240 nan 0.000 0.466 94 L N 4.229 125.422 121.223 -0.051 0.000 2.350 94 L HA 0.445 4.778 4.340 -0.012 0.000 0.275 94 L C -1.418 175.432 176.870 -0.034 0.000 1.099 94 L CA -1.634 53.177 54.840 -0.049 0.000 0.808 94 L CB 1.542 43.575 42.059 -0.044 0.000 1.149 94 L HN 0.645 nan 8.230 nan 0.000 0.442 95 P HA 0.197 nan 4.420 nan 0.000 0.276 95 P C -1.076 176.187 177.300 -0.063 0.000 1.252 95 P CA -0.768 62.309 63.100 -0.038 0.000 0.802 95 P CB 0.705 32.394 31.700 -0.019 0.000 1.035 96 R N 0.998 121.447 120.500 -0.085 0.000 2.370 96 R HA 0.289 4.622 4.340 -0.012 0.000 0.309 96 R C 0.537 176.725 176.300 -0.186 0.000 1.059 96 R CA 0.137 56.137 56.100 -0.166 0.000 0.981 96 R CB -0.702 29.481 30.300 -0.195 0.000 0.972 96 R HN 0.584 nan 8.270 nan 0.000 0.437 97 T N -0.358 114.061 114.554 -0.225 0.000 2.945 97 T HA 0.724 5.067 4.350 -0.012 0.000 0.286 97 T C -0.069 174.452 174.700 -0.298 0.000 1.025 97 T CA -0.581 61.431 62.100 -0.146 0.000 1.039 97 T CB 1.190 70.025 68.868 -0.056 0.000 1.068 97 T HN 0.265 nan 8.240 nan 0.000 0.497 98 F N -0.449 119.497 119.950 -0.006 0.000 2.598 98 F HA 0.699 5.218 4.527 -0.014 0.000 0.327 98 F C 0.994 176.838 175.800 0.073 0.000 1.057 98 F CA -0.740 57.277 58.000 0.030 0.000 0.957 98 F CB 1.908 40.907 39.000 -0.002 0.000 1.278 98 F HN 0.979 nan 8.300 nan 0.000 0.484 99 G N -0.140 108.888 108.800 0.380 0.000 2.476 99 G HA2 0.407 4.359 3.960 -0.012 0.000 0.286 99 G HA3 0.407 4.359 3.960 -0.012 0.000 0.286 99 G C 0.909 176.031 174.900 0.370 0.000 1.177 99 G CA -0.207 45.062 45.100 0.281 0.000 0.870 99 G HN 0.929 nan 8.290 nan 0.000 0.528 100 G N -0.481 108.467 108.800 0.246 0.000 2.469 100 G HA2 0.373 4.326 3.960 -0.012 0.000 0.220 100 G HA3 0.373 4.326 3.960 -0.012 0.000 0.220 100 G C 1.042 176.115 174.900 0.289 0.000 1.136 100 G CA 1.185 46.423 45.100 0.230 0.000 0.759 100 G HN 2.079 nan 8.290 nan 0.000 0.562 101 G N -2.998 105.898 108.800 0.159 0.000 2.576 101 G HA2 0.316 4.269 3.960 -0.012 0.000 0.686 101 G HA3 0.316 4.269 3.960 -0.012 0.000 0.686 101 G C -0.674 174.145 174.900 -0.135 0.000 1.242 101 G CA -0.282 44.642 45.100 -0.293 0.000 0.819 101 G HN 0.722 nan 8.290 nan 0.000 0.655 102 T N 1.411 115.873 114.554 -0.154 0.000 3.038 102 T HA 0.449 4.791 4.350 -0.012 0.000 0.344 102 T C 0.077 174.795 174.700 0.029 0.000 1.054 102 T CA -0.603 61.495 62.100 -0.005 0.000 1.092 102 T CB 1.286 70.195 68.868 0.068 0.000 1.031 102 T HN 0.726 nan 8.240 nan 0.000 0.482 103 K N 4.374 124.782 120.400 0.013 0.000 2.276 103 K HA 0.493 4.806 4.320 -0.012 0.000 0.283 103 K C -0.132 176.518 176.600 0.084 0.000 1.044 103 K CA -0.606 55.716 56.287 0.059 0.000 0.944 103 K CB 0.584 33.110 32.500 0.042 0.000 1.012 103 K HN 0.477 nan 8.250 nan 0.000 0.472 104 L N 2.989 124.288 121.223 0.126 0.000 2.468 104 L HA 0.358 4.691 4.340 -0.012 0.000 0.254 104 L C -0.081 176.852 176.870 0.106 0.000 1.171 104 L CA -0.253 54.646 54.840 0.097 0.000 0.809 104 L CB 1.022 43.145 42.059 0.106 0.000 1.155 104 L HN 0.865 nan 8.230 nan 0.000 0.473 105 E N 0.013 120.274 120.200 0.101 0.000 2.388 105 E HA 0.354 4.697 4.350 -0.012 0.000 0.281 105 E C -1.578 175.104 176.600 0.138 0.000 1.046 105 E CA -0.792 55.692 56.400 0.140 0.000 0.825 105 E CB 0.944 30.770 29.700 0.210 0.000 1.243 105 E HN 0.221 nan 8.360 nan 0.000 0.438 106 I N 2.108 122.764 120.570 0.144 0.000 2.396 106 I HA 0.183 4.346 4.170 -0.012 0.000 0.289 106 I C 0.235 176.457 176.117 0.176 0.000 1.056 106 I CA -0.476 60.892 61.300 0.114 0.000 1.365 106 I CB 0.401 38.433 38.000 0.053 0.000 1.407 106 I HN 0.575 nan 8.210 nan 0.000 0.509 107 K N 6.578 127.054 120.400 0.126 0.000 2.436 107 K HA 0.125 4.437 4.320 -0.012 0.000 0.282 107 K C 0.305 176.854 176.600 -0.084 0.000 1.044 107 K CA -0.022 56.337 56.287 0.120 0.000 1.028 107 K CB 0.945 33.488 32.500 0.071 0.000 0.919 107 K HN 0.484 nan 8.250 nan 0.000 0.474 108 R N 1.481 121.723 120.500 -0.429 0.000 2.939 108 R HA 0.529 4.861 4.340 -0.012 0.000 0.254 108 R C -1.173 174.817 176.300 -0.518 0.000 1.123 108 R CA -0.688 55.064 56.100 -0.580 0.000 1.020 108 R CB 1.696 31.465 30.300 -0.885 0.000 1.206 108 R HN 0.666 nan 8.270 nan 0.000 0.491 109 A N 1.556 124.189 122.820 -0.311 0.000 2.354 109 A HA 0.238 4.551 4.320 -0.012 0.000 0.269 109 A C -0.566 176.952 177.584 -0.110 0.000 1.109 109 A CA -0.447 51.503 52.037 -0.145 0.000 0.800 109 A CB 0.232 19.189 19.000 -0.072 0.000 1.045 109 A HN 0.708 nan 8.150 nan 0.000 0.489 110 D N 0.735 121.173 120.400 0.062 0.000 2.515 110 D HA 0.240 4.872 4.640 -0.012 0.000 0.232 110 D C 0.963 177.361 176.300 0.164 0.000 1.157 110 D CA 1.315 55.451 54.000 0.226 0.000 0.871 110 D CB 1.002 41.940 40.800 0.229 0.000 1.200 110 D HN 0.588 nan 8.370 nan 0.000 0.466 111 A N 1.235 124.197 122.820 0.237 0.000 2.048 111 A HA 0.561 4.873 4.320 -0.012 0.000 0.197 111 A C 0.420 178.086 177.584 0.137 0.000 1.486 111 A CA 1.070 53.199 52.037 0.154 0.000 1.029 111 A CB 0.144 19.225 19.000 0.134 0.000 1.101 111 A HN 1.206 nan 8.150 nan 0.000 0.470 112 A N -0.339 122.566 122.820 0.141 0.000 2.435 112 A HA 0.150 4.462 4.320 -0.012 0.000 0.686 112 A C -2.862 174.748 177.584 0.043 0.000 0.138 112 A CA 0.005 52.072 52.037 0.051 0.000 0.024 112 A CB -1.840 17.209 19.000 0.082 0.000 3.974 112 A HN 0.465 nan 8.150 nan 0.000 0.548 113 P HA 0.436 nan 4.420 nan 0.000 0.277 113 P C -0.206 177.136 177.300 0.071 0.000 1.240 113 P CA 0.067 63.211 63.100 0.072 0.000 0.798 113 P CB 0.847 32.500 31.700 -0.079 0.000 0.979 114 T N 1.774 116.399 114.554 0.118 0.000 2.832 114 T HA 0.264 4.607 4.350 -0.012 0.000 0.313 114 T C 0.135 174.907 174.700 0.120 0.000 1.035 114 T CA -0.322 61.837 62.100 0.099 0.000 0.950 114 T CB -0.039 68.889 68.868 0.101 0.000 0.984 114 T HN 0.088 nan 8.240 nan 0.000 0.486 115 V N 3.925 123.886 119.914 0.078 0.000 2.406 115 V HA 0.434 4.547 4.120 -0.012 0.000 0.272 115 V C 0.225 176.363 176.094 0.074 0.000 1.043 115 V CA -0.445 61.898 62.300 0.072 0.000 0.915 115 V CB 1.133 32.957 31.823 0.000 0.000 0.988 115 V HN 0.880 nan 8.190 nan 0.000 0.466 116 S N 5.756 121.539 115.700 0.138 0.000 2.594 116 S HA 0.643 5.106 4.470 -0.012 0.000 0.296 116 S C -0.546 174.040 174.600 -0.022 0.000 1.124 116 S CA -0.395 57.837 58.200 0.053 0.000 1.011 116 S CB 1.811 65.156 63.200 0.242 0.000 1.016 116 S HN 0.662 nan 8.310 nan 0.000 0.485 117 I N 3.120 123.560 120.570 -0.218 0.000 2.460 117 I HA 0.674 4.836 4.170 -0.012 0.000 0.298 117 I C -1.797 174.091 176.117 -0.381 0.000 0.989 117 I CA -0.877 60.399 61.300 -0.041 0.000 1.173 117 I CB 0.679 38.797 38.000 0.196 0.000 1.338 117 I HN 0.519 nan 8.210 nan 0.000 0.456 118 F N 6.748 126.701 119.950 0.005 0.000 2.547 118 F HA 0.573 5.092 4.527 -0.013 0.000 0.316 118 F C -2.374 173.238 175.800 -0.314 0.000 1.121 118 F CA -2.323 55.572 58.000 -0.175 0.000 0.911 118 F CB 1.251 40.162 39.000 -0.147 0.000 1.179 118 F HN 0.264 nan 8.300 nan 0.000 0.443 119 P HA 0.290 nan 4.420 nan 0.000 0.274 119 P C -2.616 174.503 177.300 -0.302 0.000 1.256 119 P CA -1.350 61.343 63.100 -0.677 0.000 0.795 119 P CB 0.210 31.349 31.700 -0.935 0.000 1.038 120 P HA 0.035 nan 4.420 nan 0.000 0.269 120 P C -0.179 176.996 177.300 -0.208 0.000 1.209 120 P CA 0.186 63.082 63.100 -0.341 0.000 0.776 120 P CB 0.175 31.513 31.700 -0.604 0.000 0.876 121 S N 0.538 116.146 115.700 -0.153 0.000 2.584 121 S HA 0.130 4.593 4.470 -0.012 0.000 0.273 121 S C 1.326 175.877 174.600 -0.080 0.000 1.311 121 S CA 0.108 58.251 58.200 -0.095 0.000 1.034 121 S CB 0.545 63.699 63.200 -0.077 0.000 0.939 121 S HN 0.435 nan 8.310 nan 0.000 0.513 122 S N 1.810 117.482 115.700 -0.047 0.000 2.399 122 S HA -0.149 4.314 4.470 -0.012 0.000 0.231 122 S C 1.290 175.871 174.600 -0.031 0.000 1.022 122 S CA 1.128 59.311 58.200 -0.028 0.000 0.983 122 S CB -0.762 62.432 63.200 -0.010 0.000 0.803 122 S HN 0.815 nan 8.310 nan 0.000 0.480 123 E N 1.802 121.981 120.200 -0.035 0.000 2.085 123 E HA -0.162 4.180 4.350 -0.012 0.000 0.194 123 E C 2.152 178.728 176.600 -0.040 0.000 0.994 123 E CA 1.460 57.841 56.400 -0.032 0.000 0.801 123 E CB -0.438 29.243 29.700 -0.032 0.000 0.743 123 E HN 0.784 nan 8.360 nan 0.000 0.453 124 Q N 0.089 119.854 119.800 -0.059 0.000 2.245 124 Q HA -0.033 4.300 4.340 -0.012 0.000 0.201 124 Q C 1.956 177.915 176.000 -0.068 0.000 0.955 124 Q CA 0.535 56.296 55.803 -0.070 0.000 0.870 124 Q CB 0.069 28.748 28.738 -0.098 0.000 0.945 124 Q HN 0.314 nan 8.270 nan 0.000 0.461 125 L N 0.527 121.710 121.223 -0.066 0.000 2.141 125 L HA -0.106 4.227 4.340 -0.012 0.000 0.209 125 L C 2.496 179.358 176.870 -0.014 0.000 1.094 125 L CA 1.584 56.398 54.840 -0.042 0.000 0.763 125 L CB -0.517 41.533 42.059 -0.016 0.000 0.908 125 L HN 0.367 nan 8.230 nan 0.000 0.437 126 T N -4.230 110.316 114.554 -0.014 0.000 3.160 126 T HA -0.025 4.318 4.350 -0.012 0.000 0.257 126 T C 1.612 176.306 174.700 -0.010 0.000 1.147 126 T CA 0.755 62.852 62.100 -0.006 0.000 1.064 126 T CB -0.166 68.699 68.868 -0.005 0.000 0.949 126 T HN 0.363 nan 8.240 nan 0.000 0.526 127 S N -0.117 115.572 115.700 -0.019 0.000 2.535 127 S HA 0.500 4.963 4.470 -0.012 0.000 0.214 127 S C 1.916 176.505 174.600 -0.017 0.000 0.980 127 S CA 0.092 58.280 58.200 -0.020 0.000 0.907 127 S CB -0.186 62.997 63.200 -0.029 0.000 0.790 127 S HN 1.031 nan 8.310 nan 0.000 0.510 128 G N 0.502 109.294 108.800 -0.014 0.000 2.175 128 G HA2 -0.080 3.872 3.960 -0.012 0.000 0.244 128 G HA3 -0.080 3.872 3.960 -0.012 0.000 0.244 128 G C 0.287 175.179 174.900 -0.014 0.000 0.982 128 G CA -0.282 44.815 45.100 -0.005 0.000 0.641 128 G HN 1.043 nan 8.290 nan 0.000 0.527 129 G N -0.641 108.136 108.800 -0.038 0.000 2.471 129 G HA2 0.889 4.841 3.960 -0.012 0.000 0.332 129 G HA3 0.889 4.841 3.960 -0.012 0.000 0.332 129 G C -0.377 174.455 174.900 -0.112 0.000 1.176 129 G CA 0.049 45.113 45.100 -0.060 0.000 0.949 129 G HN 1.617 nan 8.290 nan 0.000 0.488 130 A N 0.162 122.888 122.820 -0.156 0.000 2.408 130 A HA 0.759 5.071 4.320 -0.012 0.000 0.295 130 A C -0.494 176.913 177.584 -0.295 0.000 1.040 130 A CA -0.500 51.350 52.037 -0.312 0.000 0.707 130 A CB 1.678 20.396 19.000 -0.469 0.000 1.235 130 A HN 0.789 nan 8.150 nan 0.000 0.418 131 S N 0.932 116.446 115.700 -0.309 0.000 2.605 131 S HA 0.556 5.019 4.470 -0.012 0.000 0.308 131 S C -0.585 173.858 174.600 -0.261 0.000 1.113 131 S CA -0.449 57.596 58.200 -0.258 0.000 1.049 131 S CB 1.505 64.591 63.200 -0.189 0.000 1.001 131 S HN 0.697 nan 8.310 nan 0.000 0.480 132 V N 4.054 123.806 119.914 -0.270 0.000 2.394 132 V HA 0.509 4.621 4.120 -0.012 0.000 0.282 132 V C -0.032 176.033 176.094 -0.049 0.000 1.031 132 V CA -0.593 61.630 62.300 -0.128 0.000 0.881 132 V CB 1.372 33.133 31.823 -0.103 0.000 0.982 132 V HN 0.648 nan 8.190 nan 0.000 0.451 133 V N 3.473 123.444 119.914 0.095 0.000 2.732 133 V HA 0.527 4.639 4.120 -0.012 0.000 0.310 133 V C -0.241 176.000 176.094 0.245 0.000 1.053 133 V CA -0.491 61.846 62.300 0.063 0.000 0.957 133 V CB 1.961 33.615 31.823 -0.282 0.000 1.018 133 V HN 0.987 nan 8.190 nan 0.000 0.452 134 c N 4.824 123.497 118.600 0.121 0.000 2.522 134 c HA 0.635 5.198 4.570 -0.012 0.000 0.344 134 c C -0.938 173.128 174.090 -0.039 0.000 1.104 134 c CA -0.758 55.603 56.329 0.054 0.000 1.317 134 c CB -0.309 42.155 42.510 -0.077 0.000 1.896 134 c HN 0.652 nan 8.230 nan 0.000 0.443 135 F N 5.488 125.579 119.950 0.235 0.000 2.404 135 F HA 0.639 5.160 4.527 -0.011 0.000 0.345 135 F C 0.115 175.991 175.800 0.127 0.000 1.110 135 F CA -0.839 57.260 58.000 0.165 0.000 1.130 135 F CB 1.066 40.179 39.000 0.188 0.000 1.129 135 F HN 0.259 nan 8.300 nan 0.000 0.500 136 L N 5.012 126.435 121.223 0.333 0.000 2.337 136 L HA 0.382 4.715 4.340 -0.012 0.000 0.269 136 L C -0.502 176.604 176.870 0.393 0.000 1.018 136 L CA -0.264 54.718 54.840 0.237 0.000 0.876 136 L CB 0.398 42.503 42.059 0.076 0.000 1.236 136 L HN 0.448 nan 8.230 nan 0.000 0.436 137 N N 2.133 121.021 118.700 0.313 0.000 2.456 137 N HA 0.301 5.034 4.740 -0.012 0.000 0.296 137 N C -0.109 175.529 175.510 0.213 0.000 1.102 137 N CA -0.668 52.528 53.050 0.244 0.000 0.924 137 N CB 1.267 39.822 38.487 0.114 0.000 1.186 137 N HN 0.367 nan 8.380 nan 0.000 0.492 138 N N -0.125 118.618 118.700 0.072 0.000 2.705 138 N HA -0.220 4.512 4.740 -0.012 0.000 0.255 138 N C -0.927 174.621 175.510 0.062 0.000 1.008 138 N CA 0.691 53.736 53.050 -0.007 0.000 0.742 138 N CB -1.590 36.904 38.487 0.012 0.000 0.906 138 N HN 0.462 nan 8.380 nan 0.000 0.541 139 F N -2.018 117.991 119.950 0.098 0.000 2.410 139 F HA 0.846 5.369 4.527 -0.007 0.000 0.324 139 F C 0.100 176.057 175.800 0.263 0.000 1.093 139 F CA -1.362 56.657 58.000 0.032 0.000 1.028 139 F CB 0.941 39.794 39.000 -0.246 0.000 1.309 139 F HN 0.035 nan 8.300 nan 0.000 0.499 140 Y N 0.701 121.207 120.300 0.344 0.000 2.452 140 Y HA 0.335 4.873 4.550 -0.020 0.000 0.323 140 Y C -2.965 173.205 175.900 0.451 0.000 1.244 140 Y CA -2.508 55.817 58.100 0.374 0.000 1.158 140 Y CB 1.249 39.855 38.460 0.244 0.000 1.332 140 Y HN 0.512 nan 8.280 nan 0.000 0.456 141 P HA -0.005 nan 4.420 nan 0.000 0.276 141 P C -0.162 177.048 177.300 -0.150 0.000 1.264 141 P CA 0.423 63.187 63.100 -0.559 0.000 0.815 141 P CB 0.829 32.315 31.700 -0.356 0.000 1.121 142 K N -1.118 118.959 120.400 -0.539 0.000 2.243 142 K HA 0.025 4.338 4.320 -0.012 0.000 0.201 142 K C -0.021 176.608 176.600 0.048 0.000 1.051 142 K CA 0.558 56.558 56.287 -0.479 0.000 0.970 142 K CB -0.463 31.242 32.500 -1.326 0.000 0.755 142 K HN 0.140 nan 8.250 nan 0.000 0.465 143 D N 1.621 121.984 120.400 -0.062 0.000 2.401 143 D HA 0.213 4.846 4.640 -0.012 0.000 0.254 143 D C -0.696 175.630 176.300 0.044 0.000 1.192 143 D CA 0.452 54.426 54.000 -0.043 0.000 0.885 143 D CB 0.696 41.426 40.800 -0.117 0.000 1.147 143 D HN 0.264 nan 8.370 nan 0.000 0.478 144 I N 2.200 122.804 120.570 0.057 0.000 3.006 144 I HA 0.313 4.476 4.170 -0.012 0.000 0.306 144 I C -1.450 174.678 176.117 0.019 0.000 1.250 144 I CA -0.790 60.515 61.300 0.009 0.000 0.996 144 I CB 1.842 39.661 38.000 -0.300 0.000 1.261 144 I HN 0.129 nan 8.210 nan 0.000 0.442 145 N N 4.144 122.836 118.700 -0.013 0.000 2.238 145 N HA 0.536 5.269 4.740 -0.012 0.000 0.302 145 N C -1.615 173.880 175.510 -0.024 0.000 1.072 145 N CA -0.338 52.721 53.050 0.014 0.000 0.792 145 N CB 2.959 41.448 38.487 0.003 0.000 1.425 145 N HN 0.296 nan 8.380 nan 0.000 0.478 146 V N 0.976 120.887 119.914 -0.004 0.000 2.769 146 V HA 0.564 4.676 4.120 -0.012 0.000 0.312 146 V C -0.915 175.130 176.094 -0.082 0.000 1.061 146 V CA -0.599 61.647 62.300 -0.091 0.000 0.931 146 V CB 1.952 33.708 31.823 -0.112 0.000 1.010 146 V HN 0.651 nan 8.190 nan 0.000 0.433 147 K N 5.463 125.758 120.400 -0.175 0.000 2.578 147 K HA 0.379 4.692 4.320 -0.012 0.000 0.250 147 K C -1.902 174.609 176.600 -0.148 0.000 0.955 147 K CA -0.548 55.687 56.287 -0.088 0.000 0.825 147 K CB 1.216 33.689 32.500 -0.046 0.000 1.151 147 K HN 0.702 nan 8.250 nan 0.000 0.432 148 W N 3.542 124.850 121.300 0.013 0.000 2.376 148 W HA 0.387 5.040 4.660 -0.012 0.000 0.322 148 W C -0.043 176.472 176.519 -0.008 0.000 1.160 148 W CA -0.435 56.919 57.345 0.014 0.000 1.218 148 W CB 1.232 30.710 29.460 0.031 0.000 1.205 148 W HN 0.241 nan 8.180 nan 0.000 0.559 149 K N 3.808 124.351 120.400 0.239 0.000 2.471 149 K HA 0.494 4.806 4.320 -0.012 0.000 0.252 149 K C -1.101 175.514 176.600 0.025 0.000 0.938 149 K CA -0.771 55.568 56.287 0.086 0.000 0.796 149 K CB 1.945 34.453 32.500 0.013 0.000 1.161 149 K HN 0.340 nan 8.250 nan 0.000 0.425 150 I N 3.096 123.618 120.570 -0.080 0.000 2.330 150 I HA 0.097 4.260 4.170 -0.012 0.000 0.289 150 I C -0.462 175.493 176.117 -0.271 0.000 1.001 150 I CA -0.428 60.702 61.300 -0.284 0.000 1.193 150 I CB 1.270 39.060 38.000 -0.350 0.000 1.345 150 I HN 0.645 nan 8.210 nan 0.000 0.461 151 D N 6.077 126.304 120.400 -0.288 0.000 2.890 151 D HA -0.190 4.443 4.640 -0.012 0.000 0.226 151 D C 1.193 177.425 176.300 -0.113 0.000 1.207 151 D CA 1.394 55.289 54.000 -0.175 0.000 0.764 151 D CB -0.600 40.131 40.800 -0.116 0.000 0.948 151 D HN 1.140 nan 8.370 nan 0.000 0.404 152 G N 0.000 108.742 108.800 -0.097 0.000 2.186 152 G HA2 -0.330 3.623 3.960 -0.012 0.000 0.266 152 G HA3 -0.330 3.623 3.960 -0.012 0.000 0.266 152 G C 0.331 175.203 174.900 -0.048 0.000 0.982 152 G CA 1.099 46.162 45.100 -0.062 0.000 0.670 152 G HN 1.151 nan 8.290 nan 0.000 0.533 153 S N -1.021 114.645 115.700 -0.056 0.000 2.570 153 S HA 0.733 5.196 4.470 -0.012 0.000 0.286 153 S C 0.252 174.838 174.600 -0.022 0.000 1.099 153 S CA 0.062 58.239 58.200 -0.037 0.000 0.913 153 S CB 2.838 66.012 63.200 -0.042 0.000 1.085 153 S HN 0.415 nan 8.310 nan 0.000 0.480 154 E N 1.289 121.488 120.200 -0.002 0.000 4.423 154 E HA -0.106 4.236 4.350 -0.012 0.000 0.573 154 E C 0.080 176.704 176.600 0.041 0.000 0.884 154 E CA 2.099 58.513 56.400 0.025 0.000 3.909 154 E CB 0.010 29.722 29.700 0.020 0.000 0.811 154 E HN 0.916 nan 8.360 nan 0.000 0.302 155 R N -1.619 118.904 120.500 0.040 0.000 8.095 155 R HA -0.067 4.266 4.340 -0.012 0.000 0.278 155 R C -0.951 175.393 176.300 0.074 0.000 0.810 155 R CA 1.108 57.231 56.100 0.039 0.000 1.983 155 R CB -1.604 28.725 30.300 0.049 0.000 1.357 155 R HN 0.567 nan 8.270 nan 0.000 0.979 156 Q N 1.430 121.258 119.800 0.046 0.000 2.210 156 Q HA 0.263 4.596 4.340 -0.012 0.000 0.252 156 Q C -0.230 175.789 176.000 0.033 0.000 0.811 156 Q CA -0.415 55.426 55.803 0.063 0.000 0.953 156 Q CB 0.668 29.442 28.738 0.060 0.000 1.136 156 Q HN 0.573 nan 8.270 nan 0.000 0.491 157 N N 0.557 119.260 118.700 0.005 0.000 2.525 157 N HA 0.181 4.914 4.740 -0.012 0.000 0.271 157 N C 0.882 176.363 175.510 -0.050 0.000 1.194 157 N CA 1.128 54.171 53.050 -0.011 0.000 0.964 157 N CB 1.119 39.600 38.487 -0.010 0.000 1.126 157 N HN 0.325 nan 8.380 nan 0.000 0.452 158 G N -0.522 108.246 108.800 -0.054 0.000 2.184 158 G HA2 -0.260 3.693 3.960 -0.012 0.000 0.264 158 G HA3 -0.260 3.693 3.960 -0.012 0.000 0.264 158 G C -0.182 174.632 174.900 -0.145 0.000 0.975 158 G CA 0.130 45.172 45.100 -0.096 0.000 0.642 158 G HN 0.462 nan 8.290 nan 0.000 0.536 159 V N 1.818 121.671 119.914 -0.101 0.000 2.407 159 V HA 0.677 4.790 4.120 -0.012 0.000 0.278 159 V C 0.503 176.593 176.094 -0.006 0.000 1.037 159 V CA -0.373 61.876 62.300 -0.085 0.000 0.900 159 V CB 1.539 33.380 31.823 0.031 0.000 0.983 159 V HN 0.311 nan 8.190 nan 0.000 0.459 160 L N 5.384 126.599 121.223 -0.015 0.000 2.406 160 L HA 0.557 4.890 4.340 -0.012 0.000 0.272 160 L C -0.520 176.314 176.870 -0.060 0.000 0.980 160 L CA -0.475 54.355 54.840 -0.016 0.000 0.831 160 L CB 1.944 43.984 42.059 -0.032 0.000 1.253 160 L HN 0.622 nan 8.230 nan 0.000 0.406 161 N N 1.134 119.746 118.700 -0.146 0.000 2.405 161 N HA 0.599 5.332 4.740 -0.012 0.000 0.299 161 N C -0.982 174.010 175.510 -0.864 0.000 1.075 161 N CA -0.552 52.224 53.050 -0.458 0.000 0.884 161 N CB 2.179 40.364 38.487 -0.502 0.000 1.194 161 N HN 0.441 nan 8.380 nan 0.000 0.491 162 S N 0.591 115.784 115.700 -0.845 0.000 2.600 162 S HA 0.533 4.996 4.470 -0.012 0.000 0.300 162 S C -1.404 172.730 174.600 -0.776 0.000 1.087 162 S CA -0.712 57.106 58.200 -0.636 0.000 0.965 162 S CB 1.410 64.499 63.200 -0.185 0.000 1.089 162 S HN 0.422 nan 8.310 nan 0.000 0.496 163 W N 2.000 123.385 121.300 0.141 0.000 2.839 163 W HA 0.354 5.006 4.660 -0.013 0.000 0.334 163 W C 0.027 176.624 176.519 0.131 0.000 1.064 163 W CA -0.770 56.673 57.345 0.163 0.000 1.236 163 W CB 1.468 31.026 29.460 0.162 0.000 1.405 163 W HN 0.714 nan 8.180 nan 0.000 0.478 164 T N -0.897 113.839 114.554 0.303 0.000 2.922 164 T HA 0.287 4.630 4.350 -0.012 0.000 0.285 164 T C 0.183 175.000 174.700 0.195 0.000 1.005 164 T CA -0.497 61.709 62.100 0.177 0.000 1.061 164 T CB 1.894 70.804 68.868 0.070 0.000 1.007 164 T HN 0.177 nan 8.240 nan 0.000 0.502 165 D N 0.826 121.294 120.400 0.114 0.000 2.346 165 D HA 0.107 4.739 4.640 -0.012 0.000 0.249 165 D C 0.525 176.735 176.300 -0.151 0.000 1.308 165 D CA -0.257 53.793 54.000 0.084 0.000 0.987 165 D CB 0.305 41.133 40.800 0.048 0.000 1.114 165 D HN 0.748 nan 8.370 nan 0.000 0.529 166 Q N 0.200 119.789 119.800 -0.353 0.000 2.386 166 Q HA -0.013 4.320 4.340 -0.012 0.000 0.282 166 Q C -0.677 175.107 176.000 -0.360 0.000 1.050 166 Q CA 0.113 55.462 55.803 -0.757 0.000 0.918 166 Q CB 0.571 29.001 28.738 -0.513 0.000 1.266 166 Q HN 0.279 nan 8.270 nan 0.000 0.423 167 D N 0.215 120.414 120.400 -0.335 0.000 2.304 167 D HA 0.083 4.715 4.640 -0.012 0.000 0.247 167 D C 0.289 176.512 176.300 -0.128 0.000 1.089 167 D CA 0.051 53.942 54.000 -0.181 0.000 0.910 167 D CB 1.070 41.776 40.800 -0.156 0.000 1.199 167 D HN 0.550 nan 8.370 nan 0.000 0.426 168 S N 2.714 118.364 115.700 -0.084 0.000 2.371 168 S HA -0.094 4.368 4.470 -0.012 0.000 0.224 168 S C 1.620 176.189 174.600 -0.051 0.000 1.029 168 S CA 0.388 58.553 58.200 -0.058 0.000 0.978 168 S CB -0.057 63.119 63.200 -0.040 0.000 0.833 168 S HN 0.454 nan 8.310 nan 0.000 0.466 169 K N 1.557 121.925 120.400 -0.053 0.000 1.992 169 K HA -0.043 4.269 4.320 -0.012 0.000 0.210 169 K C 0.396 176.964 176.600 -0.053 0.000 1.036 169 K CA 1.526 57.785 56.287 -0.046 0.000 0.946 169 K CB -0.480 31.994 32.500 -0.042 0.000 0.742 169 K HN 0.550 nan 8.250 nan 0.000 0.442 170 D N -1.399 118.963 120.400 -0.063 0.000 2.432 170 D HA 0.079 4.712 4.640 -0.012 0.000 0.258 170 D C -0.492 175.755 176.300 -0.088 0.000 1.146 170 D CA -0.448 53.510 54.000 -0.069 0.000 1.015 170 D CB 1.282 42.045 40.800 -0.062 0.000 1.107 170 D HN -0.199 nan 8.370 nan 0.000 0.529 171 S N -0.824 114.819 115.700 -0.094 0.000 2.449 171 S HA 0.272 4.735 4.470 -0.012 0.000 0.237 171 S C -0.068 174.514 174.600 -0.031 0.000 1.214 171 S CA -0.643 57.504 58.200 -0.088 0.000 1.226 171 S CB -0.641 62.530 63.200 -0.047 0.000 0.904 171 S HN 0.659 nan 8.310 nan 0.000 0.490 172 T N -0.834 113.666 114.554 -0.091 0.000 2.936 172 T HA 0.722 5.065 4.350 -0.012 0.000 0.282 172 T C -0.680 173.827 174.700 -0.321 0.000 1.003 172 T CA -0.464 61.630 62.100 -0.010 0.000 1.005 172 T CB 0.774 69.628 68.868 -0.023 0.000 1.097 172 T HN 0.144 nan 8.240 nan 0.000 0.532 173 Y N -0.663 119.409 120.300 -0.380 0.000 2.598 173 Y HA 0.690 5.230 4.550 -0.016 0.000 0.340 173 Y C 0.334 175.686 175.900 -0.914 0.000 1.038 173 Y CA -1.071 56.700 58.100 -0.548 0.000 1.100 173 Y CB 2.447 40.579 38.460 -0.546 0.000 1.281 173 Y HN 0.820 nan 8.280 nan 0.000 0.488 174 S N 2.247 117.792 115.700 -0.259 0.000 2.549 174 S HA 0.695 5.157 4.470 -0.012 0.000 0.280 174 S C -1.225 173.584 174.600 0.349 0.000 1.109 174 S CA -0.916 57.305 58.200 0.035 0.000 0.905 174 S CB 1.986 65.207 63.200 0.034 0.000 1.081 174 S HN 0.667 nan 8.310 nan 0.000 0.477 175 M N 2.306 122.238 119.600 0.553 0.000 2.530 175 M HA 0.688 5.161 4.480 -0.012 0.000 0.307 175 M C -1.186 175.247 176.300 0.220 0.000 1.161 175 M CA -0.344 55.151 55.300 0.324 0.000 0.903 175 M CB 1.999 34.823 32.600 0.373 0.000 1.711 175 M HN 0.665 nan 8.290 nan 0.000 0.451 176 S N 2.690 118.431 115.700 0.068 0.000 2.532 176 S HA 0.729 5.191 4.470 -0.012 0.000 0.299 176 S C -1.370 173.222 174.600 -0.014 0.000 1.105 176 S CA -0.459 57.832 58.200 0.151 0.000 1.018 176 S CB 1.890 65.229 63.200 0.231 0.000 1.021 176 S HN 0.806 nan 8.310 nan 0.000 0.483 177 S N 2.296 118.032 115.700 0.059 0.000 2.548 177 S HA 0.821 5.284 4.470 -0.012 0.000 0.286 177 S C -1.400 173.344 174.600 0.241 0.000 1.098 177 S CA -0.393 57.899 58.200 0.153 0.000 0.930 177 S CB 1.672 65.040 63.200 0.281 0.000 1.070 177 S HN 0.843 nan 8.310 nan 0.000 0.480 178 T N 4.136 118.768 114.554 0.130 0.000 3.170 178 T HA 0.315 4.658 4.350 -0.012 0.000 0.315 178 T C -1.284 173.241 174.700 -0.291 0.000 0.967 178 T CA -0.443 61.622 62.100 -0.058 0.000 1.024 178 T CB 0.974 69.791 68.868 -0.085 0.000 1.018 178 T HN 0.521 nan 8.240 nan 0.000 0.449 179 L N 3.869 124.690 121.223 -0.670 0.000 2.261 179 L HA 0.640 4.973 4.340 -0.012 0.000 0.289 179 L C -0.322 176.299 176.870 -0.414 0.000 1.059 179 L CA 0.382 54.798 54.840 -0.708 0.000 0.816 179 L CB 0.391 41.721 42.059 -1.215 0.000 1.191 179 L HN 0.573 nan 8.230 nan 0.000 0.431 180 T N 6.550 120.947 114.554 -0.263 0.000 2.794 180 T HA 0.716 5.059 4.350 -0.012 0.000 0.280 180 T C -0.038 174.587 174.700 -0.125 0.000 0.987 180 T CA -0.310 61.679 62.100 -0.185 0.000 0.993 180 T CB 1.179 69.964 68.868 -0.137 0.000 0.939 180 T HN 0.529 nan 8.240 nan 0.000 0.449 181 L N 1.384 122.547 121.223 -0.100 0.000 2.170 181 L HA 0.736 5.069 4.340 -0.012 0.000 0.247 181 L C 0.610 177.472 176.870 -0.013 0.000 1.078 181 L CA -1.296 53.531 54.840 -0.021 0.000 0.936 181 L CB 1.562 43.657 42.059 0.061 0.000 1.528 181 L HN 0.664 nan 8.230 nan 0.000 0.455 182 T N -3.705 110.872 114.554 0.038 0.000 2.943 182 T HA 0.288 4.631 4.350 -0.012 0.000 0.284 182 T C 0.595 175.346 174.700 0.085 0.000 1.015 182 T CA -0.712 61.410 62.100 0.036 0.000 1.042 182 T CB 1.886 70.777 68.868 0.039 0.000 1.055 182 T HN 0.633 nan 8.240 nan 0.000 0.500 183 K N 0.472 120.914 120.400 0.071 0.000 2.044 183 K HA -0.200 4.113 4.320 -0.012 0.000 0.210 183 K C 1.374 178.078 176.600 0.174 0.000 1.049 183 K CA 2.085 58.451 56.287 0.131 0.000 0.927 183 K CB -0.322 32.227 32.500 0.083 0.000 0.713 183 K HN 0.635 nan 8.250 nan 0.000 0.443 184 D N 0.378 120.841 120.400 0.105 0.000 2.117 184 D HA -0.187 4.445 4.640 -0.012 0.000 0.197 184 D C 1.821 178.175 176.300 0.090 0.000 0.987 184 D CA 1.108 55.154 54.000 0.077 0.000 0.829 184 D CB -0.120 40.708 40.800 0.046 0.000 0.961 184 D HN 0.465 nan 8.370 nan 0.000 0.460 185 E N -0.359 119.919 120.200 0.130 0.000 2.047 185 E HA -0.210 4.133 4.350 -0.012 0.000 0.191 185 E C 2.160 178.930 176.600 0.283 0.000 0.987 185 E CA 0.514 57.023 56.400 0.181 0.000 0.799 185 E CB -0.161 29.642 29.700 0.173 0.000 0.752 185 E HN 0.238 nan 8.360 nan 0.000 0.449 186 Y N 1.929 122.325 120.300 0.159 0.000 2.081 186 Y HA -0.233 4.309 4.550 -0.012 0.000 0.280 186 Y C 1.642 177.693 175.900 0.252 0.000 1.163 186 Y CA 2.314 60.543 58.100 0.215 0.000 1.135 186 Y CB -0.286 38.212 38.460 0.063 0.000 0.970 186 Y HN 0.077 nan 8.280 nan 0.000 0.498 187 E N -0.239 119.940 120.200 -0.035 0.000 2.516 187 E HA -0.092 4.250 4.350 -0.012 0.000 0.199 187 E C 1.870 178.380 176.600 -0.151 0.000 1.069 187 E CA 0.222 56.519 56.400 -0.171 0.000 0.876 187 E CB -0.087 29.587 29.700 -0.043 0.000 0.843 187 E HN 0.503 nan 8.360 nan 0.000 0.530 188 R N -0.049 120.349 120.500 -0.170 0.000 2.313 188 R HA 0.073 4.405 4.340 -0.012 0.000 0.199 188 R C -0.101 175.730 176.300 -0.783 0.000 0.958 188 R CA 0.426 56.278 56.100 -0.414 0.000 1.047 188 R CB 0.194 30.218 30.300 -0.461 0.000 0.955 188 R HN 0.202 nan 8.270 nan 0.000 0.481 189 H N -2.600 116.423 119.070 -0.079 0.000 2.895 189 H HA 0.182 4.731 4.556 -0.012 0.000 0.373 189 H C 0.013 175.226 175.328 -0.193 0.000 1.174 189 H CA -0.792 55.162 56.048 -0.157 0.000 1.144 189 H CB 1.753 31.378 29.762 -0.230 0.000 1.793 189 H HN -0.204 nan 8.280 nan 0.000 0.551 190 N N 0.204 118.834 118.700 -0.115 0.000 2.413 190 N HA -0.030 4.703 4.740 -0.012 0.000 0.193 190 N C 0.014 175.425 175.510 -0.166 0.000 1.043 190 N CA 0.641 53.630 53.050 -0.102 0.000 0.910 190 N CB 0.437 38.883 38.487 -0.069 0.000 1.111 190 N HN 0.465 nan 8.380 nan 0.000 0.452 191 S N -0.631 114.908 115.700 -0.268 0.000 2.525 191 S HA 0.363 4.826 4.470 -0.012 0.000 0.278 191 S C -1.227 173.060 174.600 -0.523 0.000 1.234 191 S CA -0.628 57.402 58.200 -0.283 0.000 1.058 191 S CB 0.328 63.424 63.200 -0.174 0.000 0.983 191 S HN 0.232 nan 8.310 nan 0.000 0.495 192 Y N 1.658 121.714 120.300 -0.407 0.000 2.341 192 Y HA 0.492 5.035 4.550 -0.012 0.000 0.338 192 Y C 0.601 176.380 175.900 -0.201 0.000 0.965 192 Y CA -0.588 57.336 58.100 -0.294 0.000 1.108 192 Y CB 2.385 40.599 38.460 -0.408 0.000 1.180 192 Y HN 0.706 nan 8.280 nan 0.000 0.458 193 T N 2.021 116.639 114.554 0.108 0.000 2.908 193 T HA 0.420 4.763 4.350 -0.012 0.000 0.290 193 T C -1.305 173.385 174.700 -0.016 0.000 1.034 193 T CA -0.652 61.469 62.100 0.035 0.000 1.010 193 T CB 1.486 70.338 68.868 -0.027 0.000 1.068 193 T HN 0.730 nan 8.240 nan 0.000 0.481 194 c N 2.950 121.418 118.600 -0.219 0.000 2.322 194 c HA 0.602 5.165 4.570 -0.012 0.000 0.324 194 c C -0.263 173.616 174.090 -0.351 0.000 1.249 194 c CA -0.524 55.455 56.329 -0.584 0.000 1.453 194 c CB -0.474 41.659 42.510 -0.628 0.000 2.145 194 c HN 1.015 nan 8.230 nan 0.000 0.466 195 E N 4.457 124.453 120.200 -0.341 0.000 2.141 195 E HA 0.586 4.929 4.350 -0.012 0.000 0.259 195 E C -0.299 176.191 176.600 -0.183 0.000 0.883 195 E CA -0.173 56.108 56.400 -0.198 0.000 0.744 195 E CB 1.382 31.004 29.700 -0.129 0.000 1.150 195 E HN 0.916 nan 8.360 nan 0.000 0.420 196 A N 3.576 126.305 122.820 -0.152 0.000 2.331 196 A HA 0.477 4.789 4.320 -0.012 0.000 0.283 196 A C -0.290 177.246 177.584 -0.080 0.000 1.142 196 A CA -0.211 51.748 52.037 -0.131 0.000 0.812 196 A CB 1.015 19.937 19.000 -0.131 0.000 1.074 196 A HN 0.541 nan 8.150 nan 0.000 0.497 197 T N 3.097 117.614 114.554 -0.062 0.000 2.890 197 T HA 0.500 4.843 4.350 -0.012 0.000 0.295 197 T C -0.869 173.847 174.700 0.026 0.000 0.993 197 T CA -0.203 61.884 62.100 -0.020 0.000 0.979 197 T CB 0.489 69.340 68.868 -0.029 0.000 0.967 197 T HN 0.740 nan 8.240 nan 0.000 0.441 198 H N 2.002 121.024 119.070 -0.081 0.000 2.851 198 H HA 0.254 4.801 4.556 -0.015 0.000 0.372 198 H C 0.793 176.106 175.328 -0.024 0.000 1.158 198 H CA -0.780 55.227 56.048 -0.069 0.000 1.159 198 H CB 1.996 31.709 29.762 -0.083 0.000 1.757 198 H HN 0.646 nan 8.280 nan 0.000 0.546 199 K N 0.927 121.097 120.400 -0.383 0.000 2.281 199 K HA -0.124 4.188 4.320 -0.012 0.000 0.203 199 K C 1.336 177.919 176.600 -0.029 0.000 1.046 199 K CA 1.901 58.073 56.287 -0.193 0.000 0.938 199 K CB -0.113 32.243 32.500 -0.239 0.000 0.737 199 K HN 0.255 nan 8.250 nan 0.000 0.458 200 T N 0.458 115.091 114.554 0.132 0.000 2.996 200 T HA -0.086 4.257 4.350 -0.012 0.000 0.271 200 T C 0.017 174.789 174.700 0.119 0.000 1.126 200 T CA 1.116 63.353 62.100 0.229 0.000 1.103 200 T CB -0.296 68.809 68.868 0.395 0.000 0.870 200 T HN 0.666 nan 8.240 nan 0.000 0.528 201 S N -1.767 113.980 115.700 0.078 0.000 2.580 201 S HA 0.258 4.721 4.470 -0.012 0.000 0.281 201 S C 0.833 175.447 174.600 0.023 0.000 1.129 201 S CA -0.141 58.086 58.200 0.045 0.000 0.862 201 S CB 0.897 64.125 63.200 0.046 0.000 1.090 201 S HN 0.164 nan 8.310 nan 0.000 0.451 202 T N 0.069 114.631 114.554 0.013 0.000 2.788 202 T HA 0.061 4.404 4.350 -0.012 0.000 0.268 202 T C 0.892 175.593 174.700 0.001 0.000 1.044 202 T CA 1.412 63.514 62.100 0.003 0.000 1.139 202 T CB -0.503 68.366 68.868 0.002 0.000 0.867 202 T HN 0.657 nan 8.240 nan 0.000 0.454 203 S N 2.940 118.643 115.700 0.004 0.000 2.585 203 S HA 0.559 5.021 4.470 -0.012 0.000 0.277 203 S C -2.357 172.242 174.600 -0.002 0.000 1.241 203 S CA -1.196 57.003 58.200 -0.001 0.000 1.041 203 S CB 1.382 64.582 63.200 -0.001 0.000 0.987 203 S HN 0.301 nan 8.310 nan 0.000 0.512 204 P HA 0.365 nan 4.420 nan 0.000 0.277 204 P C -0.832 176.456 177.300 -0.020 0.000 1.276 204 P CA -0.496 62.593 63.100 -0.019 0.000 0.788 204 P CB 0.444 32.124 31.700 -0.033 0.000 1.114 205 I N 0.129 120.680 120.570 -0.032 0.000 2.339 205 I HA 0.267 4.430 4.170 -0.012 0.000 0.290 205 I C -0.697 175.389 176.117 -0.052 0.000 0.994 205 I CA -0.739 60.542 61.300 -0.032 0.000 1.191 205 I CB 1.434 39.417 38.000 -0.028 0.000 1.343 205 I HN -0.090 nan 8.210 nan 0.000 0.458 206 V N 7.109 126.997 119.914 -0.043 0.000 2.448 206 V HA 0.519 4.631 4.120 -0.012 0.000 0.295 206 V C -0.151 175.918 176.094 -0.042 0.000 1.025 206 V CA -0.737 61.532 62.300 -0.053 0.000 0.859 206 V CB 1.782 33.579 31.823 -0.043 0.000 0.988 206 V HN 0.562 nan 8.190 nan 0.000 0.431 207 K N 2.982 123.350 120.400 -0.053 0.000 2.422 207 K HA 0.854 5.167 4.320 -0.012 0.000 0.251 207 K C -0.757 175.840 176.600 -0.006 0.000 0.933 207 K CA -0.442 55.830 56.287 -0.024 0.000 0.798 207 K CB 2.458 34.940 32.500 -0.030 0.000 1.238 207 K HN 0.935 nan 8.250 nan 0.000 0.428 208 S N 0.427 116.153 115.700 0.042 0.000 2.615 208 S HA 0.760 5.223 4.470 -0.012 0.000 0.268 208 S C -1.275 173.408 174.600 0.137 0.000 1.146 208 S CA -1.097 57.134 58.200 0.050 0.000 0.818 208 S CB 0.955 64.135 63.200 -0.033 0.000 1.111 208 S HN 0.510 nan 8.310 nan 0.000 0.465 209 F N -0.641 119.377 119.950 0.113 0.000 2.601 209 F HA 0.814 5.333 4.527 -0.013 0.000 0.309 209 F C -1.369 174.524 175.800 0.154 0.000 1.089 209 F CA -1.004 57.058 58.000 0.102 0.000 0.940 209 F CB 1.098 40.150 39.000 0.087 0.000 1.273 209 F HN 0.505 nan 8.300 nan 0.000 0.450 210 N N 2.326 121.169 118.700 0.239 0.000 2.421 210 N HA 0.370 5.103 4.740 -0.012 0.000 0.285 210 N C 0.571 176.256 175.510 0.292 0.000 1.027 210 N CA -0.710 52.434 53.050 0.157 0.000 0.918 210 N CB 2.277 40.810 38.487 0.077 0.000 1.152 210 N HN 0.734 nan 8.380 nan 0.000 0.485 211 R N 1.046 121.698 120.500 0.253 0.000 2.148 211 R HA -0.100 4.233 4.340 -0.012 0.000 0.227 211 R C 1.068 177.438 176.300 0.118 0.000 1.103 211 R CA 1.070 57.301 56.100 0.219 0.000 0.983 211 R CB 0.069 30.422 30.300 0.088 0.000 0.874 211 R HN 0.594 nan 8.270 nan 0.000 0.451 212 N N 0.147 118.894 118.700 0.078 0.000 2.457 212 N HA -0.136 4.597 4.740 -0.012 0.000 0.180 212 N C 0.724 176.268 175.510 0.057 0.000 1.050 212 N CA 1.090 54.168 53.050 0.047 0.000 0.906 212 N CB 0.033 38.532 38.487 0.020 0.000 0.968 212 N HN 0.294 nan 8.380 nan 0.000 0.445 213 E N -0.893 119.357 120.200 0.084 0.000 2.489 213 E HA 0.159 4.502 4.350 -0.012 0.000 0.204 213 E C -0.055 176.599 176.600 0.089 0.000 1.006 213 E CA -0.393 56.053 56.400 0.077 0.000 0.936 213 E CB 0.477 30.224 29.700 0.079 0.000 1.002 213 E HN 0.202 nan 8.360 nan 0.000 0.488 214 C N 0.000 119.370 119.300 0.116 0.000 2.653 214 C HA 0.000 4.453 4.460 -0.012 0.000 0.325 214 C CA 0.000 59.079 59.018 0.102 0.000 1.963 214 C CB 0.000 27.821 27.740 0.134 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568