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 1mf2_1_L DATA FIRST_RESID 1 DATA SEQUENCE DTVLTQSPAS LAVSLGQRAT IScRASYYGK SFMNWFQQKP GQPPKLLIYA DATA SEQUENCE ASNQGSGVPA RFSGSGSGTD FSLHIHPMEE DDSAMYFcQQ SKEVPWTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.281 176.300 -0.032 0.000 2.045 1 D CA 0.000 53.980 54.000 -0.034 0.000 0.868 1 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 2 T N 1.015 115.540 114.554 -0.048 0.000 2.723 2 T HA 0.399 4.747 4.350 -0.004 0.000 0.297 2 T C 0.188 174.877 174.700 -0.019 0.000 0.925 2 T CA -0.372 61.704 62.100 -0.039 0.000 1.030 2 T CB 0.618 69.446 68.868 -0.067 0.000 0.905 2 T HN 0.062 nan 8.240 nan 0.000 0.502 3 V N 6.168 126.083 119.914 0.002 0.000 2.461 3 V HA 0.332 4.450 4.120 -0.004 0.000 0.275 3 V C 0.174 176.285 176.094 0.028 0.000 1.047 3 V CA -0.568 61.745 62.300 0.021 0.000 0.955 3 V CB 0.794 32.634 31.823 0.029 0.000 0.988 3 V HN 0.705 nan 8.190 nan 0.000 0.471 4 L N 4.886 126.130 121.223 0.035 0.000 2.296 4 L HA 0.555 4.893 4.340 -0.004 0.000 0.286 4 L C -0.008 176.905 176.870 0.071 0.000 1.023 4 L CA -0.202 54.661 54.840 0.039 0.000 0.812 4 L CB 1.763 43.825 42.059 0.005 0.000 1.223 4 L HN 0.549 nan 8.230 nan 0.000 0.421 5 T N 2.672 117.273 114.554 0.079 0.000 2.815 5 T HA 0.352 4.700 4.350 -0.004 0.000 0.289 5 T C -0.282 174.484 174.700 0.110 0.000 1.000 5 T CA -0.607 61.548 62.100 0.091 0.000 0.958 5 T CB 1.406 70.320 68.868 0.077 0.000 0.944 5 T HN 0.480 nan 8.240 nan 0.000 0.442 6 Q N 1.702 121.577 119.800 0.126 0.000 2.221 6 Q HA 0.739 5.077 4.340 -0.004 0.000 0.242 6 Q C -0.406 175.669 176.000 0.126 0.000 0.940 6 Q CA -0.874 55.022 55.803 0.155 0.000 0.896 6 Q CB 1.471 30.320 28.738 0.185 0.000 1.226 6 Q HN 0.773 nan 8.270 nan 0.000 0.463 7 S N 0.110 115.889 115.700 0.130 0.000 2.562 7 S HA 0.523 4.991 4.470 -0.004 0.000 0.274 7 S C -2.819 171.830 174.600 0.082 0.000 1.160 7 S CA -1.237 57.018 58.200 0.093 0.000 0.933 7 S CB 1.792 65.039 63.200 0.078 0.000 1.100 7 S HN 0.374 nan 8.310 nan 0.000 0.468 8 P HA 0.475 nan 4.420 nan 0.000 0.293 8 P C 0.731 178.065 177.300 0.056 0.000 1.304 8 P CA -0.486 62.645 63.100 0.052 0.000 0.767 8 P CB 0.739 32.462 31.700 0.037 0.000 1.247 9 A N -0.272 122.575 122.820 0.045 0.000 1.898 9 A HA 0.058 4.376 4.320 -0.004 0.000 0.214 9 A C 1.381 178.983 177.584 0.030 0.000 1.183 9 A CA 1.458 53.519 52.037 0.039 0.000 0.622 9 A CB -0.743 18.277 19.000 0.032 0.000 0.824 9 A HN 0.566 nan 8.150 nan 0.000 0.444 10 S N -1.908 113.807 115.700 0.025 0.000 2.549 10 S HA 0.721 5.189 4.470 -0.004 0.000 0.280 10 S C -0.815 173.805 174.600 0.033 0.000 1.109 10 S CA -0.647 57.568 58.200 0.025 0.000 0.905 10 S CB 0.990 64.190 63.200 0.000 0.000 1.081 10 S HN 0.266 nan 8.310 nan 0.000 0.477 11 L N 1.987 123.239 121.223 0.049 0.000 2.305 11 L HA 1.029 5.367 4.340 -0.004 0.000 0.261 11 L C -0.681 176.234 176.870 0.075 0.000 1.100 11 L CA -0.730 54.140 54.840 0.050 0.000 1.073 11 L CB 1.671 43.754 42.059 0.040 0.000 1.656 11 L HN 0.842 nan 8.230 nan 0.000 0.536 12 A N 0.222 123.090 122.820 0.081 0.000 1.819 12 A HA 0.534 4.852 4.320 -0.004 0.000 0.279 12 A C -1.835 175.800 177.584 0.085 0.000 1.037 12 A CA -0.423 51.688 52.037 0.123 0.000 0.917 12 A CB -0.040 19.062 19.000 0.170 0.000 1.193 12 A HN 0.190 nan 8.150 nan 0.000 0.343 13 V N 1.504 121.453 119.914 0.058 0.000 2.540 13 V HA 0.613 4.731 4.120 -0.004 0.000 0.302 13 V C 0.829 176.930 176.094 0.011 0.000 1.035 13 V CA -0.637 61.681 62.300 0.029 0.000 0.873 13 V CB 1.978 33.805 31.823 0.006 0.000 0.992 13 V HN 0.864 nan 8.190 nan 0.000 0.428 14 S N 3.873 119.577 115.700 0.008 0.000 2.572 14 S HA 0.389 4.856 4.470 -0.004 0.000 0.279 14 S C -0.041 174.542 174.600 -0.029 0.000 1.341 14 S CA -0.475 57.717 58.200 -0.013 0.000 1.043 14 S CB 0.465 63.663 63.200 -0.002 0.000 0.887 14 S HN 0.441 nan 8.310 nan 0.000 0.516 15 L N 2.533 123.729 121.223 -0.045 0.000 2.525 15 L HA 0.260 4.598 4.340 -0.004 0.000 0.278 15 L C 1.644 178.480 176.870 -0.058 0.000 1.218 15 L CA 1.737 56.542 54.840 -0.058 0.000 0.878 15 L CB -0.579 41.444 42.059 -0.061 0.000 1.127 15 L HN 1.013 nan 8.230 nan 0.000 0.492 16 G N 1.224 109.971 108.800 -0.088 0.000 2.241 16 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.244 16 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.244 16 G C 0.546 175.411 174.900 -0.058 0.000 0.998 16 G CA -0.139 44.901 45.100 -0.100 0.000 0.621 16 G HN 0.512 nan 8.290 nan 0.000 0.519 17 Q N -0.001 119.797 119.800 -0.003 0.000 2.222 17 Q HA 0.570 4.908 4.340 -0.004 0.000 0.211 17 Q C 0.473 176.578 176.000 0.176 0.000 1.013 17 Q CA -0.551 55.307 55.803 0.092 0.000 0.993 17 Q CB 0.810 29.575 28.738 0.044 0.000 1.151 17 Q HN 0.524 nan 8.270 nan 0.000 0.544 18 R N -0.209 120.420 120.500 0.216 0.000 2.346 18 R HA 0.623 4.961 4.340 -0.004 0.000 0.311 18 R C -1.275 175.039 176.300 0.023 0.000 0.983 18 R CA -0.218 55.972 56.100 0.150 0.000 0.880 18 R CB 0.937 31.226 30.300 -0.019 0.000 1.100 18 R HN 0.619 nan 8.270 nan 0.000 0.453 19 A N 2.871 125.678 122.820 -0.022 0.000 2.330 19 A HA 0.549 4.867 4.320 -0.004 0.000 0.327 19 A C -0.929 176.609 177.584 -0.076 0.000 1.155 19 A CA -0.490 51.509 52.037 -0.062 0.000 0.803 19 A CB 1.824 20.756 19.000 -0.114 0.000 1.208 19 A HN 0.681 nan 8.150 nan 0.000 0.477 20 T N 2.809 117.323 114.554 -0.067 0.000 2.949 20 T HA 0.477 4.825 4.350 -0.004 0.000 0.300 20 T C -0.659 173.971 174.700 -0.117 0.000 0.988 20 T CA 0.047 62.094 62.100 -0.088 0.000 0.993 20 T CB 0.393 69.288 68.868 0.045 0.000 0.984 20 T HN 0.469 nan 8.240 nan 0.000 0.442 21 I N 2.555 122.997 120.570 -0.213 0.000 2.354 21 I HA 0.381 4.549 4.170 -0.004 0.000 0.292 21 I C 0.378 176.500 176.117 0.008 0.000 0.989 21 I CA -0.411 60.829 61.300 -0.099 0.000 1.188 21 I CB 1.651 39.577 38.000 -0.124 0.000 1.342 21 I HN 0.482 nan 8.210 nan 0.000 0.457 22 S N 4.757 120.534 115.700 0.129 0.000 2.541 22 S HA 0.448 4.916 4.470 -0.004 0.000 0.283 22 S C -0.824 173.969 174.600 0.321 0.000 1.196 22 S CA -0.540 57.785 58.200 0.209 0.000 1.062 22 S CB 1.477 64.753 63.200 0.127 0.000 1.009 22 S HN 0.728 nan 8.310 nan 0.000 0.502 23 c N 5.456 124.282 118.600 0.377 0.000 2.505 23 c HA 0.642 5.210 4.570 -0.004 0.000 0.342 23 c C -0.685 173.556 174.090 0.253 0.000 1.121 23 c CA -0.765 55.727 56.329 0.271 0.000 1.306 23 c CB -0.100 42.480 42.510 0.116 0.000 1.897 23 c HN 1.065 nan 8.230 nan 0.000 0.446 24 R N 4.824 125.431 120.500 0.178 0.000 2.637 24 R HA 0.877 5.215 4.340 -0.004 0.000 0.291 24 R C -0.497 175.885 176.300 0.135 0.000 0.963 24 R CA -0.342 55.860 56.100 0.170 0.000 0.901 24 R CB 1.634 32.001 30.300 0.111 0.000 1.160 24 R HN 0.729 nan 8.270 nan 0.000 0.457 25 A N 1.234 124.148 122.820 0.156 0.000 2.294 25 A HA 0.353 4.671 4.320 -0.004 0.000 0.330 25 A C 0.764 178.391 177.584 0.072 0.000 1.133 25 A CA -0.587 51.510 52.037 0.101 0.000 0.836 25 A CB 1.253 20.326 19.000 0.121 0.000 1.190 25 A HN 0.923 nan 8.150 nan 0.000 0.492 26 S N -1.161 114.566 115.700 0.044 0.000 2.603 26 S HA 0.160 4.628 4.470 -0.004 0.000 0.220 26 S C -0.276 174.340 174.600 0.025 0.000 0.967 26 S CA 0.363 58.582 58.200 0.031 0.000 0.920 26 S CB -0.540 62.672 63.200 0.020 0.000 0.773 26 S HN 0.951 nan 8.310 nan 0.000 0.529 27 Y N -2.555 117.898 120.300 0.256 0.000 2.298 27 Y HA 0.545 5.092 4.550 -0.004 0.000 0.322 27 Y C 0.609 176.616 175.900 0.179 0.000 1.138 27 Y CA -1.989 56.187 58.100 0.126 0.000 1.127 27 Y CB -1.513 36.946 38.460 -0.002 0.000 1.178 27 Y HN 0.688 nan 8.280 nan 0.000 0.428 28 Y N -1.129 119.236 120.300 0.108 0.000 2.915 28 Y HA -0.120 4.428 4.550 -0.004 0.000 0.465 28 Y C 1.450 177.406 175.900 0.092 0.000 1.212 28 Y CA 0.147 58.301 58.100 0.090 0.000 2.453 28 Y CB -1.982 36.536 38.460 0.097 0.000 1.246 28 Y HN 1.758 nan 8.280 nan 0.000 0.634 29 G N 1.474 110.326 108.800 0.087 0.000 3.453 29 G HA2 0.439 4.397 3.960 -0.004 0.000 0.263 29 G HA3 0.439 4.397 3.960 -0.004 0.000 0.263 29 G C 0.319 175.268 174.900 0.082 0.000 1.060 29 G CA 0.959 46.104 45.100 0.075 0.000 0.793 29 G HN 1.085 nan 8.290 nan 0.000 0.532 30 K N 1.098 121.559 120.400 0.102 0.000 2.265 30 K HA 0.490 4.808 4.320 -0.004 0.000 0.267 30 K C -0.758 175.914 176.600 0.121 0.000 0.994 30 K CA -0.386 55.931 56.287 0.050 0.000 0.860 30 K CB 1.008 33.486 32.500 -0.036 0.000 1.099 30 K HN -0.061 nan 8.250 nan 0.000 0.448 31 S N 4.424 120.189 115.700 0.108 0.000 2.411 31 S HA 0.254 4.722 4.470 -0.004 0.000 0.294 31 S C -0.286 174.334 174.600 0.034 0.000 1.115 31 S CA -0.594 57.732 58.200 0.210 0.000 1.071 31 S CB 0.008 63.453 63.200 0.408 0.000 0.967 31 S HN 0.482 nan 8.310 nan 0.000 0.488 32 F N 2.715 122.632 119.950 -0.055 0.000 2.818 32 F HA 0.220 4.745 4.527 -0.004 0.000 0.303 32 F C 0.434 176.099 175.800 -0.226 0.000 1.250 32 F CA -0.281 57.660 58.000 -0.099 0.000 1.409 32 F CB -0.552 38.394 39.000 -0.090 0.000 1.183 32 F HN 0.394 nan 8.300 nan 0.000 0.534 33 M N 1.625 121.069 119.600 -0.260 0.000 2.180 33 M HA 0.381 4.858 4.480 -0.004 0.000 0.350 33 M C -0.907 175.212 176.300 -0.301 0.000 1.125 33 M CA -0.130 54.871 55.300 -0.497 0.000 1.031 33 M CB 0.461 32.377 32.600 -1.140 0.000 1.623 33 M HN -0.038 nan 8.290 nan 0.000 0.451 34 N N 3.844 122.373 118.700 -0.286 0.000 2.335 34 N HA 0.524 5.262 4.740 -0.004 0.000 0.304 34 N C -1.864 173.467 175.510 -0.298 0.000 1.135 34 N CA -0.226 52.718 53.050 -0.176 0.000 0.817 34 N CB 1.403 39.868 38.487 -0.037 0.000 1.294 34 N HN 0.696 nan 8.380 nan 0.000 0.497 35 W N 0.565 121.750 121.300 -0.191 0.000 2.785 35 W HA 0.555 5.211 4.660 -0.006 0.000 0.333 35 W C -0.788 175.558 176.519 -0.289 0.000 1.062 35 W CA -0.545 56.779 57.345 -0.035 0.000 1.233 35 W CB 1.115 30.588 29.460 0.022 0.000 1.413 35 W HN 0.311 nan 8.180 nan 0.000 0.489 36 F N 1.129 121.358 119.950 0.464 0.000 2.611 36 F HA 0.481 5.004 4.527 -0.007 0.000 0.324 36 F C -0.058 175.881 175.800 0.232 0.000 1.061 36 F CA -1.241 56.941 58.000 0.304 0.000 0.954 36 F CB 2.125 41.298 39.000 0.290 0.000 1.301 36 F HN 0.154 nan 8.300 nan 0.000 0.482 37 Q N 1.847 121.781 119.800 0.224 0.000 2.340 37 Q HA 0.393 4.731 4.340 -0.004 0.000 0.268 37 Q C -1.612 174.376 176.000 -0.021 0.000 1.031 37 Q CA -0.696 55.045 55.803 -0.103 0.000 0.804 37 Q CB 2.091 30.699 28.738 -0.217 0.000 1.286 37 Q HN 0.744 nan 8.270 nan 0.000 0.448 38 Q N 3.800 123.548 119.800 -0.086 0.000 2.414 38 Q HA 0.319 4.656 4.340 -0.004 0.000 0.256 38 Q C -1.460 174.514 176.000 -0.042 0.000 0.974 38 Q CA -0.422 55.388 55.803 0.011 0.000 0.723 38 Q CB 1.336 30.172 28.738 0.165 0.000 1.281 38 Q HN 0.533 nan 8.270 nan 0.000 0.470 39 K N 3.536 123.912 120.400 -0.040 0.000 2.144 39 K HA 0.379 4.696 4.320 -0.004 0.000 0.270 39 K C -2.475 174.121 176.600 -0.007 0.000 1.005 39 K CA -1.804 54.465 56.287 -0.030 0.000 0.932 39 K CB 0.712 33.199 32.500 -0.021 0.000 1.021 39 K HN 0.356 nan 8.250 nan 0.000 0.462 40 P HA -0.118 nan 4.420 nan 0.000 0.260 40 P C 0.303 177.605 177.300 0.004 0.000 1.172 40 P CA 1.165 64.270 63.100 0.008 0.000 0.760 40 P CB 0.278 31.984 31.700 0.010 0.000 0.773 41 G N 1.713 110.516 108.800 0.005 0.000 2.176 41 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.252 41 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.252 41 G C -0.155 174.742 174.900 -0.006 0.000 1.024 41 G CA -0.320 44.779 45.100 -0.001 0.000 0.755 41 G HN 0.567 nan 8.290 nan 0.000 0.507 42 Q N -0.341 119.455 119.800 -0.005 0.000 2.397 42 Q HA 0.447 4.784 4.340 -0.004 0.000 0.275 42 Q C -2.550 173.443 176.000 -0.012 0.000 1.090 42 Q CA -1.767 54.032 55.803 -0.008 0.000 0.809 42 Q CB 3.152 31.888 28.738 -0.005 0.000 1.362 42 Q HN 0.263 nan 8.270 nan 0.000 0.431 43 P HA 0.245 nan 4.420 nan 0.000 0.272 43 P C -2.586 174.711 177.300 -0.005 0.000 1.240 43 P CA -1.294 61.790 63.100 -0.027 0.000 0.791 43 P CB -0.189 31.497 31.700 -0.023 0.000 0.978 44 P HA 0.285 nan 4.420 nan 0.000 0.274 44 P C -0.440 176.943 177.300 0.138 0.000 1.237 44 P CA -0.056 63.084 63.100 0.066 0.000 0.793 44 P CB 0.549 32.247 31.700 -0.004 0.000 0.977 45 K N 2.060 122.576 120.400 0.193 0.000 2.324 45 K HA 0.406 4.724 4.320 -0.004 0.000 0.253 45 K C -1.073 175.650 176.600 0.204 0.000 0.932 45 K CA -0.965 55.416 56.287 0.158 0.000 0.799 45 K CB 1.020 33.549 32.500 0.049 0.000 1.154 45 K HN 0.263 nan 8.250 nan 0.000 0.425 46 L N 5.069 126.379 121.223 0.145 0.000 2.477 46 L HA 0.074 4.412 4.340 -0.004 0.000 0.272 46 L C 0.061 176.868 176.870 -0.104 0.000 1.157 46 L CA 0.263 55.043 54.840 -0.099 0.000 0.889 46 L CB 0.592 42.615 42.059 -0.060 0.000 1.158 46 L HN 0.871 nan 8.230 nan 0.000 0.473 47 L N 5.522 126.650 121.223 -0.159 0.000 2.347 47 L HA 0.433 4.770 4.340 -0.004 0.000 0.196 47 L C 0.036 176.880 176.870 -0.044 0.000 1.072 47 L CA 0.762 55.529 54.840 -0.122 0.000 0.817 47 L CB 0.180 42.162 42.059 -0.128 0.000 1.029 47 L HN 0.552 nan 8.230 nan 0.000 0.478 48 I N -1.485 119.090 120.570 0.010 0.000 2.686 48 I HA 0.313 4.481 4.170 -0.004 0.000 0.295 48 I C -1.246 174.927 176.117 0.093 0.000 1.114 48 I CA -0.742 60.595 61.300 0.061 0.000 1.038 48 I CB 2.060 40.149 38.000 0.147 0.000 1.238 48 I HN 0.089 nan 8.210 nan 0.000 0.420 49 Y N 3.785 124.073 120.300 -0.020 0.000 2.545 49 Y HA 0.780 5.329 4.550 -0.001 0.000 0.348 49 Y C 0.398 176.270 175.900 -0.046 0.000 1.002 49 Y CA -1.527 56.536 58.100 -0.062 0.000 1.039 49 Y CB 1.477 39.891 38.460 -0.078 0.000 1.271 49 Y HN 0.879 nan 8.280 nan 0.000 0.467 50 A N 1.520 124.370 122.820 0.049 0.000 2.687 50 A HA 0.057 4.375 4.320 -0.004 0.000 0.299 50 A C 1.582 179.138 177.584 -0.048 0.000 1.497 50 A CA 2.025 54.020 52.037 -0.071 0.000 0.751 50 A CB -2.200 16.762 19.000 -0.063 0.000 1.048 50 A HN 2.835 nan 8.150 nan 0.000 0.464 51 A N -2.690 120.138 122.820 0.014 0.000 2.070 51 A HA -0.235 4.082 4.320 -0.004 0.000 0.231 51 A C 2.143 179.829 177.584 0.170 0.000 0.501 51 A CA 2.701 54.835 52.037 0.162 0.000 1.119 51 A CB -2.224 16.938 19.000 0.271 0.000 1.430 51 A HN 2.492 nan 8.150 nan 0.000 0.706 52 S N -0.898 114.821 115.700 0.031 0.000 2.847 52 S HA 0.304 4.772 4.470 -0.004 0.000 0.254 52 S C -0.134 174.391 174.600 -0.125 0.000 1.039 52 S CA 0.124 58.323 58.200 -0.002 0.000 1.113 52 S CB -0.146 63.071 63.200 0.030 0.000 1.092 52 S HN 0.674 nan 8.310 nan 0.000 0.620 53 N N 3.261 121.768 118.700 -0.321 0.000 2.455 53 N HA 0.208 4.946 4.740 -0.004 0.000 0.280 53 N C -0.588 174.638 175.510 -0.473 0.000 1.055 53 N CA -0.290 52.425 53.050 -0.559 0.000 0.961 53 N CB 0.780 38.554 38.487 -1.187 0.000 1.121 53 N HN 0.364 nan 8.380 nan 0.000 0.476 54 Q N 0.880 120.549 119.800 -0.219 0.000 2.332 54 Q HA 0.182 4.520 4.340 -0.004 0.000 0.263 54 Q C 0.813 176.852 176.000 0.064 0.000 0.979 54 Q CA -0.157 55.615 55.803 -0.052 0.000 0.885 54 Q CB 0.689 29.433 28.738 0.010 0.000 1.218 54 Q HN 0.623 nan 8.270 nan 0.000 0.405 55 G N 1.243 110.107 108.800 0.105 0.000 2.621 55 G HA2 0.197 4.155 3.960 -0.004 0.000 0.271 55 G HA3 0.197 4.155 3.960 -0.004 0.000 0.271 55 G C -0.307 174.660 174.900 0.112 0.000 1.236 55 G CA -0.586 44.621 45.100 0.179 0.000 0.958 55 G HN 0.516 nan 8.290 nan 0.000 0.512 56 S N -0.718 115.033 115.700 0.085 0.000 2.537 56 S HA 0.389 4.856 4.470 -0.004 0.000 0.286 56 S C 1.397 176.022 174.600 0.041 0.000 1.299 56 S CA 0.905 59.140 58.200 0.057 0.000 1.067 56 S CB 0.685 63.907 63.200 0.037 0.000 0.864 56 S HN 1.899 nan 8.310 nan 0.000 0.494 57 G N 2.173 110.999 108.800 0.043 0.000 2.187 57 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.261 57 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.261 57 G C 0.081 175.010 174.900 0.048 0.000 1.000 57 G CA 0.134 45.259 45.100 0.041 0.000 0.718 57 G HN 0.694 nan 8.290 nan 0.000 0.519 58 V N 3.062 123.007 119.914 0.051 0.000 2.408 58 V HA 0.366 4.484 4.120 -0.004 0.000 0.267 58 V C -0.656 175.521 176.094 0.139 0.000 1.047 58 V CA -1.326 61.013 62.300 0.065 0.000 0.937 58 V CB 1.172 32.999 31.823 0.007 0.000 0.999 58 V HN 0.309 nan 8.190 nan 0.000 0.472 59 P HA 0.014 nan 4.420 nan 0.000 0.269 59 P C 0.404 177.811 177.300 0.177 0.000 1.211 59 P CA -0.097 63.114 63.100 0.186 0.000 0.781 59 P CB 0.867 32.690 31.700 0.205 0.000 0.877 60 A N 2.366 125.236 122.820 0.083 0.000 2.252 60 A HA -0.052 4.266 4.320 -0.004 0.000 0.207 60 A C 1.993 179.586 177.584 0.015 0.000 1.194 60 A CA 0.487 52.556 52.037 0.052 0.000 0.809 60 A CB -0.774 18.240 19.000 0.024 0.000 0.814 60 A HN 0.487 nan 8.150 nan 0.000 0.482 61 R N -1.614 118.867 120.500 -0.031 0.000 2.275 61 R HA 0.160 4.498 4.340 -0.004 0.000 0.199 61 R C -0.759 175.363 176.300 -0.296 0.000 0.989 61 R CA 0.234 56.217 56.100 -0.195 0.000 1.016 61 R CB 0.084 30.190 30.300 -0.323 0.000 0.918 61 R HN 0.485 nan 8.270 nan 0.000 0.473 62 F N 0.394 120.333 119.950 -0.019 0.000 2.436 62 F HA 0.302 4.828 4.527 -0.002 0.000 0.340 62 F C 0.389 176.166 175.800 -0.038 0.000 1.113 62 F CA -0.683 57.290 58.000 -0.045 0.000 1.022 62 F CB 1.788 40.766 39.000 -0.036 0.000 1.128 62 F HN -0.167 nan 8.300 nan 0.000 0.466 63 S N 0.948 116.721 115.700 0.122 0.000 2.564 63 S HA 0.940 5.408 4.470 -0.004 0.000 0.274 63 S C -0.696 173.931 174.600 0.046 0.000 1.124 63 S CA -0.929 57.329 58.200 0.096 0.000 0.869 63 S CB 1.806 65.071 63.200 0.108 0.000 1.105 63 S HN 0.935 nan 8.310 nan 0.000 0.472 64 G N 0.125 108.955 108.800 0.050 0.000 2.519 64 G HA2 0.786 4.744 3.960 -0.004 0.000 0.307 64 G HA3 0.786 4.744 3.960 -0.004 0.000 0.307 64 G C -0.734 174.260 174.900 0.156 0.000 1.266 64 G CA -0.406 44.700 45.100 0.010 0.000 0.970 64 G HN 1.635 nan 8.290 nan 0.000 0.481 65 S N -0.928 114.899 115.700 0.212 0.000 2.672 65 S HA 0.944 5.412 4.470 -0.004 0.000 0.271 65 S C -0.074 174.684 174.600 0.263 0.000 1.171 65 S CA 0.289 58.632 58.200 0.238 0.000 0.817 65 S CB 1.478 64.827 63.200 0.249 0.000 1.150 65 S HN 2.727 nan 8.310 nan 0.000 0.478 66 G N -0.024 108.844 108.800 0.113 0.000 2.479 66 G HA2 0.458 4.416 3.960 -0.004 0.000 0.686 66 G HA3 0.458 4.416 3.960 -0.004 0.000 0.686 66 G C -0.561 174.159 174.900 -0.300 0.000 1.295 66 G CA 0.105 45.112 45.100 -0.155 0.000 0.922 66 G HN 2.390 nan 8.290 nan 0.000 0.582 67 S N -1.131 114.166 115.700 -0.671 0.000 2.565 67 S HA 0.941 5.409 4.470 -0.004 0.000 0.269 67 S C 1.187 175.507 174.600 -0.467 0.000 1.153 67 S CA 0.658 58.626 58.200 -0.387 0.000 0.835 67 S CB 1.372 64.523 63.200 -0.082 0.000 1.122 67 S HN 3.015 nan 8.310 nan 0.000 0.462 68 G N 1.703 110.492 108.800 -0.018 0.000 3.099 68 G HA2 -0.379 3.579 3.960 -0.004 0.000 0.331 68 G HA3 -0.379 3.579 3.960 -0.004 0.000 0.331 68 G C 0.960 175.950 174.900 0.149 0.000 1.216 68 G CA 1.259 46.402 45.100 0.072 0.000 0.977 68 G HN 1.415 nan 8.290 nan 0.000 0.600 69 T N 0.336 114.876 114.554 -0.023 0.000 3.042 69 T HA 0.295 4.643 4.350 -0.004 0.000 0.245 69 T C 0.528 175.235 174.700 0.012 0.000 1.029 69 T CA 1.172 63.320 62.100 0.079 0.000 1.120 69 T CB 0.090 68.980 68.868 0.037 0.000 0.917 69 T HN 0.539 nan 8.240 nan 0.000 0.467 70 D N 0.259 120.479 120.400 -0.301 0.000 2.256 70 D HA 0.494 5.131 4.640 -0.004 0.000 0.240 70 D C -1.239 174.736 176.300 -0.540 0.000 1.062 70 D CA -0.452 53.412 54.000 -0.226 0.000 0.832 70 D CB 0.598 41.335 40.800 -0.106 0.000 1.135 70 D HN -0.003 nan 8.370 nan 0.000 0.484 71 F N 1.156 121.190 119.950 0.141 0.000 2.603 71 F HA 0.630 5.156 4.527 -0.002 0.000 0.317 71 F C 0.064 176.047 175.800 0.304 0.000 1.066 71 F CA -0.802 57.334 58.000 0.226 0.000 0.941 71 F CB 2.313 41.463 39.000 0.251 0.000 1.291 71 F HN 0.138 nan 8.300 nan 0.000 0.472 72 S N 1.582 117.525 115.700 0.406 0.000 2.546 72 S HA 0.703 5.171 4.470 -0.004 0.000 0.274 72 S C -1.936 172.387 174.600 -0.462 0.000 1.121 72 S CA -0.573 57.639 58.200 0.021 0.000 0.887 72 S CB 2.337 65.441 63.200 -0.161 0.000 1.094 72 S HN 0.506 nan 8.310 nan 0.000 0.474 73 L N 3.335 124.010 121.223 -0.912 0.000 2.341 73 L HA 0.609 4.947 4.340 -0.004 0.000 0.278 73 L C -1.177 175.185 176.870 -0.848 0.000 1.005 73 L CA -0.050 54.104 54.840 -1.144 0.000 0.818 73 L CB 0.914 42.023 42.059 -1.584 0.000 1.259 73 L HN 0.716 nan 8.230 nan 0.000 0.418 74 H N 5.955 124.856 119.070 -0.281 0.000 2.622 74 H HA 0.595 5.149 4.556 -0.004 0.000 0.363 74 H C -0.964 174.246 175.328 -0.196 0.000 1.151 74 H CA -0.591 55.341 56.048 -0.194 0.000 1.184 74 H CB 2.257 31.942 29.762 -0.128 0.000 1.643 74 H HN 0.514 nan 8.280 nan 0.000 0.531 75 I N 2.872 123.387 120.570 -0.091 0.000 2.497 75 I HA 0.161 4.329 4.170 -0.004 0.000 0.284 75 I C -0.714 175.328 176.117 -0.126 0.000 1.060 75 I CA -0.207 60.937 61.300 -0.261 0.000 1.071 75 I CB 1.784 39.548 38.000 -0.393 0.000 1.216 75 I HN 0.479 nan 8.210 nan 0.000 0.442 76 H N 7.187 126.110 119.070 -0.245 0.000 3.042 76 H HA 0.461 5.015 4.556 -0.004 0.000 0.345 76 H C -3.074 172.150 175.328 -0.173 0.000 1.052 76 H CA -1.364 54.578 56.048 -0.177 0.000 1.311 76 H CB 3.299 32.986 29.762 -0.125 0.000 1.810 76 H HN 0.271 nan 8.280 nan 0.000 0.505 77 P HA 0.202 nan 4.420 nan 0.000 0.281 77 P C -0.456 176.645 177.300 -0.333 0.000 1.281 77 P CA -0.942 61.749 63.100 -0.681 0.000 0.811 77 P CB 1.053 32.370 31.700 -0.637 0.000 1.154 78 M N 0.948 120.420 119.600 -0.214 0.000 2.217 78 M HA 0.190 4.668 4.480 -0.004 0.000 0.354 78 M C -0.328 175.890 176.300 -0.135 0.000 1.225 78 M CA 0.978 56.185 55.300 -0.155 0.000 1.137 78 M CB -0.234 32.315 32.600 -0.086 0.000 1.576 78 M HN 0.216 nan 8.290 nan 0.000 0.461 79 E N 2.337 122.472 120.200 -0.108 0.000 2.336 79 E HA 0.168 4.516 4.350 -0.004 0.000 0.267 79 E C -0.065 176.514 176.600 -0.036 0.000 0.906 79 E CA -0.383 55.972 56.400 -0.074 0.000 0.781 79 E CB 1.368 31.024 29.700 -0.073 0.000 1.261 79 E HN 0.812 nan 8.360 nan 0.000 0.436 80 E N 0.842 121.020 120.200 -0.036 0.000 2.448 80 E HA -0.229 4.119 4.350 -0.004 0.000 0.203 80 E C 0.209 176.804 176.600 -0.008 0.000 1.046 80 E CA 1.321 57.703 56.400 -0.030 0.000 0.871 80 E CB 0.061 29.738 29.700 -0.039 0.000 0.790 80 E HN 0.335 nan 8.360 nan 0.000 0.545 81 D N 0.669 121.081 120.400 0.019 0.000 2.389 81 D HA -0.027 4.611 4.640 -0.004 0.000 0.206 81 D C 0.568 176.928 176.300 0.100 0.000 1.055 81 D CA 0.140 54.168 54.000 0.046 0.000 0.856 81 D CB 0.207 41.037 40.800 0.051 0.000 0.957 81 D HN 0.172 nan 8.370 nan 0.000 0.509 82 D N 0.978 121.456 120.400 0.130 0.000 2.350 82 D HA -0.054 4.583 4.640 -0.004 0.000 0.216 82 D C 0.331 176.790 176.300 0.265 0.000 0.968 82 D CA 0.407 54.560 54.000 0.254 0.000 0.894 82 D CB -0.152 40.766 40.800 0.196 0.000 0.909 82 D HN -0.039 nan 8.370 nan 0.000 0.520 83 S N 0.593 116.378 115.700 0.143 0.000 2.571 83 S HA 0.426 4.894 4.470 -0.004 0.000 0.297 83 S C 0.327 174.981 174.600 0.090 0.000 1.234 83 S CA -0.239 58.035 58.200 0.123 0.000 1.120 83 S CB 0.671 63.897 63.200 0.044 0.000 0.923 83 S HN 0.347 nan 8.310 nan 0.000 0.504 84 A N 3.636 126.515 122.820 0.098 0.000 2.483 84 A HA 0.673 4.991 4.320 -0.004 0.000 0.294 84 A C -1.256 176.227 177.584 -0.168 0.000 1.077 84 A CA -0.877 51.098 52.037 -0.103 0.000 0.633 84 A CB 0.768 19.591 19.000 -0.295 0.000 1.318 84 A HN 0.553 nan 8.150 nan 0.000 0.455 85 M N 1.150 120.588 119.600 -0.269 0.000 2.157 85 M HA 0.424 4.901 4.480 -0.004 0.000 0.354 85 M C -1.690 174.305 176.300 -0.508 0.000 1.170 85 M CA 0.072 55.187 55.300 -0.308 0.000 1.060 85 M CB 0.180 32.612 32.600 -0.280 0.000 1.615 85 M HN 0.604 nan 8.290 nan 0.000 0.460 86 Y N 3.351 123.526 120.300 -0.209 0.000 2.341 86 Y HA 0.546 5.094 4.550 -0.003 0.000 0.337 86 Y C -0.639 175.207 175.900 -0.090 0.000 1.014 86 Y CA -0.303 57.800 58.100 0.006 0.000 1.111 86 Y CB 1.227 39.753 38.460 0.109 0.000 1.194 86 Y HN 0.454 nan 8.280 nan 0.000 0.462 87 F N 1.750 121.988 119.950 0.480 0.000 2.546 87 F HA 0.653 5.178 4.527 -0.004 0.000 0.320 87 F C -0.077 175.962 175.800 0.400 0.000 1.076 87 F CA -1.181 57.059 58.000 0.401 0.000 0.928 87 F CB 1.274 40.468 39.000 0.324 0.000 1.189 87 F HN 0.502 nan 8.300 nan 0.000 0.465 88 c N 0.713 119.444 118.600 0.218 0.000 2.401 88 c HA 0.873 5.441 4.570 -0.004 0.000 0.356 88 c C -0.708 173.341 174.090 -0.068 0.000 1.192 88 c CA -0.667 55.397 56.329 -0.443 0.000 2.028 88 c CB 1.504 43.383 42.510 -1.052 0.000 2.344 88 c HN 0.877 nan 8.230 nan 0.000 0.525 89 Q N 0.967 120.647 119.800 -0.201 0.000 2.352 89 Q HA 0.421 4.758 4.340 -0.004 0.000 0.270 89 Q C -1.773 174.099 176.000 -0.213 0.000 1.006 89 Q CA -0.055 55.636 55.803 -0.187 0.000 0.880 89 Q CB 2.268 30.918 28.738 -0.147 0.000 1.392 89 Q HN 0.968 nan 8.270 nan 0.000 0.401 90 Q N 0.713 120.384 119.800 -0.215 0.000 2.245 90 Q HA 0.589 4.927 4.340 -0.004 0.000 0.256 90 Q C -0.680 175.245 176.000 -0.125 0.000 0.942 90 Q CA -0.340 55.364 55.803 -0.166 0.000 0.896 90 Q CB 1.840 30.474 28.738 -0.174 0.000 1.272 90 Q HN 0.491 nan 8.270 nan 0.000 0.442 91 S N 0.890 116.569 115.700 -0.035 0.000 2.835 91 S HA 0.282 4.750 4.470 -0.004 0.000 0.248 91 S C 0.362 174.836 174.600 -0.210 0.000 1.070 91 S CA -0.638 57.508 58.200 -0.089 0.000 1.090 91 S CB 0.185 63.541 63.200 0.259 0.000 0.978 91 S HN 0.715 nan 8.310 nan 0.000 0.510 92 K N 1.092 121.250 120.400 -0.404 0.000 2.214 92 K HA 0.200 4.518 4.320 -0.004 0.000 0.201 92 K C -0.010 176.253 176.600 -0.561 0.000 1.049 92 K CA 0.695 56.553 56.287 -0.716 0.000 0.978 92 K CB 0.282 32.405 32.500 -0.629 0.000 0.842 92 K HN 0.370 nan 8.250 nan 0.000 0.474 93 E N 0.635 120.546 120.200 -0.481 0.000 2.264 93 E HA 0.281 4.629 4.350 -0.004 0.000 0.260 93 E C -0.904 175.354 176.600 -0.571 0.000 0.961 93 E CA -0.856 55.285 56.400 -0.432 0.000 0.834 93 E CB 2.171 31.701 29.700 -0.283 0.000 1.230 93 E HN -0.154 nan 8.360 nan 0.000 0.412 94 V N 2.663 122.308 119.914 -0.448 0.000 2.459 94 V HA 0.309 4.427 4.120 -0.004 0.000 0.295 94 V C -1.687 174.300 176.094 -0.177 0.000 1.029 94 V CA -1.370 60.687 62.300 -0.406 0.000 0.874 94 V CB 1.262 32.900 31.823 -0.309 0.000 0.985 94 V HN 0.627 nan 8.190 nan 0.000 0.438 95 P HA 0.111 nan 4.420 nan 0.000 0.274 95 P C -0.679 176.591 177.300 -0.051 0.000 1.260 95 P CA -0.619 62.498 63.100 0.029 0.000 0.793 95 P CB 0.912 32.671 31.700 0.098 0.000 1.048 96 W N 1.017 122.257 121.300 -0.100 0.000 2.345 96 W HA 0.181 4.841 4.660 -0.000 0.000 0.308 96 W C 0.296 176.672 176.519 -0.239 0.000 1.273 96 W CA -0.046 57.186 57.345 -0.188 0.000 1.243 96 W CB 1.233 30.571 29.460 -0.204 0.000 1.260 96 W HN 0.320 nan 8.180 nan 0.000 0.509 97 T N 0.824 115.309 114.554 -0.115 0.000 2.888 97 T HA 0.690 5.038 4.350 -0.004 0.000 0.284 97 T C -0.749 173.792 174.700 -0.266 0.000 1.017 97 T CA -0.537 61.503 62.100 -0.099 0.000 1.022 97 T CB 1.777 70.627 68.868 -0.030 0.000 1.013 97 T HN 0.108 nan 8.240 nan 0.000 0.465 98 F N -0.114 119.840 119.950 0.006 0.000 2.594 98 F HA 0.733 5.256 4.527 -0.005 0.000 0.335 98 F C 1.111 176.944 175.800 0.055 0.000 1.058 98 F CA -0.737 57.266 58.000 0.004 0.000 0.981 98 F CB 1.652 40.595 39.000 -0.096 0.000 1.289 98 F HN 0.967 nan 8.300 nan 0.000 0.490 99 G N -0.465 108.540 108.800 0.343 0.000 2.522 99 G HA2 0.419 4.376 3.960 -0.004 0.000 0.304 99 G HA3 0.419 4.376 3.960 -0.004 0.000 0.304 99 G C 0.840 175.964 174.900 0.375 0.000 1.210 99 G CA -0.351 44.912 45.100 0.272 0.000 0.960 99 G HN 0.904 nan 8.290 nan 0.000 0.497 100 G N -1.421 107.541 108.800 0.270 0.000 2.559 100 G HA2 0.443 4.401 3.960 -0.004 0.000 0.216 100 G HA3 0.443 4.401 3.960 -0.004 0.000 0.216 100 G C 1.012 176.087 174.900 0.292 0.000 1.126 100 G CA 1.034 46.292 45.100 0.265 0.000 0.778 100 G HN 1.998 nan 8.290 nan 0.000 0.543 101 G N -1.957 106.954 108.800 0.186 0.000 2.719 101 G HA2 0.157 4.115 3.960 -0.004 0.000 0.686 101 G HA3 0.157 4.115 3.960 -0.004 0.000 0.686 101 G C -0.584 174.239 174.900 -0.129 0.000 1.201 101 G CA -0.351 44.537 45.100 -0.355 0.000 0.768 101 G HN 0.626 nan 8.290 nan 0.000 0.629 102 T N 2.624 117.106 114.554 -0.121 0.000 2.840 102 T HA 0.501 4.849 4.350 -0.004 0.000 0.287 102 T C 0.055 174.773 174.700 0.030 0.000 0.991 102 T CA -0.693 61.419 62.100 0.019 0.000 0.964 102 T CB 1.689 70.619 68.868 0.104 0.000 0.954 102 T HN 0.635 nan 8.240 nan 0.000 0.438 103 K N 4.154 124.572 120.400 0.029 0.000 2.250 103 K HA 0.289 4.607 4.320 -0.004 0.000 0.280 103 K C -0.726 175.939 176.600 0.107 0.000 1.098 103 K CA -0.649 55.671 56.287 0.056 0.000 0.916 103 K CB 0.309 32.825 32.500 0.028 0.000 1.209 103 K HN 0.446 nan 8.250 nan 0.000 0.461 104 L N 4.962 126.296 121.223 0.186 0.000 2.305 104 L HA 0.265 4.603 4.340 -0.004 0.000 0.281 104 L C -0.325 176.641 176.870 0.159 0.000 1.085 104 L CA 0.309 55.248 54.840 0.165 0.000 0.813 104 L CB 0.818 42.988 42.059 0.184 0.000 1.157 104 L HN 0.670 nan 8.230 nan 0.000 0.436 105 E N 4.909 125.187 120.200 0.130 0.000 2.369 105 E HA 0.424 4.772 4.350 -0.004 0.000 0.270 105 E C -1.208 175.449 176.600 0.094 0.000 0.909 105 E CA -1.052 55.427 56.400 0.132 0.000 0.775 105 E CB 1.611 31.441 29.700 0.217 0.000 1.270 105 E HN 0.412 nan 8.360 nan 0.000 0.445 106 I N 2.048 122.640 120.570 0.038 0.000 2.452 106 I HA 0.095 4.263 4.170 -0.004 0.000 0.287 106 I C 0.434 176.509 176.117 -0.071 0.000 1.079 106 I CA -0.080 61.202 61.300 -0.031 0.000 1.387 106 I CB 0.397 38.341 38.000 -0.093 0.000 1.404 106 I HN 0.615 nan 8.210 nan 0.000 0.522 107 K N 8.598 128.981 120.400 -0.028 0.000 2.250 107 K HA 0.238 4.556 4.320 -0.004 0.000 0.285 107 K C 0.244 176.722 176.600 -0.203 0.000 1.097 107 K CA -0.496 55.789 56.287 -0.004 0.000 0.913 107 K CB 0.583 33.157 32.500 0.123 0.000 1.179 107 K HN 0.714 nan 8.250 nan 0.000 0.462 108 R N 2.318 122.445 120.500 -0.621 0.000 2.606 108 R HA 0.562 4.900 4.340 -0.004 0.000 0.249 108 R C -0.431 175.747 176.300 -0.203 0.000 1.127 108 R CA -0.820 55.028 56.100 -0.420 0.000 1.133 108 R CB 0.584 30.585 30.300 -0.499 0.000 1.243 108 R HN 0.385 nan 8.270 nan 0.000 0.558 109 A N 1.211 123.994 122.820 -0.062 0.000 2.466 109 A HA 0.091 4.409 4.320 -0.004 0.000 0.238 109 A C -0.519 177.184 177.584 0.198 0.000 1.074 109 A CA -0.192 51.886 52.037 0.068 0.000 0.774 109 A CB -0.121 18.907 19.000 0.046 0.000 1.015 109 A HN 0.765 nan 8.150 nan 0.000 0.498 110 D N -0.009 120.548 120.400 0.263 0.000 2.378 110 D HA 0.469 5.107 4.640 -0.004 0.000 0.238 110 D C 0.076 176.561 176.300 0.309 0.000 1.180 110 D CA 1.458 55.677 54.000 0.365 0.000 0.895 110 D CB 0.896 41.854 40.800 0.263 0.000 1.192 110 D HN 0.784 nan 8.370 nan 0.000 0.438 111 A N 0.652 123.701 122.820 0.381 0.000 2.429 111 A HA 0.645 4.963 4.320 -0.004 0.000 0.289 111 A C -0.327 177.389 177.584 0.220 0.000 1.043 111 A CA -0.628 51.568 52.037 0.265 0.000 0.722 111 A CB 1.168 20.312 19.000 0.241 0.000 1.243 111 A HN 0.551 nan 8.150 nan 0.000 0.415 112 A N 3.924 126.830 122.820 0.143 0.000 2.406 112 A HA 0.714 5.032 4.320 -0.004 0.000 0.243 112 A C -2.211 175.384 177.584 0.018 0.000 1.082 112 A CA -0.947 51.116 52.037 0.042 0.000 0.786 112 A CB -0.285 18.755 19.000 0.068 0.000 1.029 112 A HN 0.595 nan 8.150 nan 0.000 0.495 113 P HA 0.330 nan 4.420 nan 0.000 0.282 113 P C -0.809 176.524 177.300 0.055 0.000 1.259 113 P CA -0.245 62.888 63.100 0.055 0.000 0.826 113 P CB 1.188 32.809 31.700 -0.133 0.000 1.064 114 T N 1.132 115.751 114.554 0.109 0.000 2.832 114 T HA 0.293 4.640 4.350 -0.004 0.000 0.313 114 T C 0.140 174.897 174.700 0.095 0.000 1.035 114 T CA -0.325 61.825 62.100 0.083 0.000 0.950 114 T CB 0.050 68.971 68.868 0.089 0.000 0.984 114 T HN 0.079 nan 8.240 nan 0.000 0.486 115 V N 3.708 123.650 119.914 0.047 0.000 2.465 115 V HA 0.516 4.634 4.120 -0.004 0.000 0.279 115 V C 0.237 176.347 176.094 0.025 0.000 1.045 115 V CA -0.480 61.840 62.300 0.033 0.000 0.938 115 V CB 1.353 33.150 31.823 -0.042 0.000 0.986 115 V HN 0.907 nan 8.190 nan 0.000 0.467 116 S N 5.176 120.910 115.700 0.058 0.000 2.538 116 S HA 0.696 5.164 4.470 -0.004 0.000 0.288 116 S C -0.637 173.827 174.600 -0.225 0.000 1.108 116 S CA -0.451 57.706 58.200 -0.072 0.000 0.971 116 S CB 2.040 65.290 63.200 0.083 0.000 1.041 116 S HN 0.671 nan 8.310 nan 0.000 0.483 117 I N 2.634 122.932 120.570 -0.454 0.000 2.530 117 I HA 0.672 4.840 4.170 -0.004 0.000 0.297 117 I C -1.942 173.775 176.117 -0.667 0.000 1.011 117 I CA -1.080 60.022 61.300 -0.329 0.000 1.107 117 I CB 0.949 38.930 38.000 -0.032 0.000 1.285 117 I HN 0.585 nan 8.210 nan 0.000 0.436 118 F N 7.612 127.544 119.950 -0.030 0.000 2.539 118 F HA 0.550 5.075 4.527 -0.003 0.000 0.318 118 F C -2.303 173.348 175.800 -0.247 0.000 1.135 118 F CA -1.940 55.970 58.000 -0.150 0.000 0.915 118 F CB 1.634 40.565 39.000 -0.114 0.000 1.176 118 F HN 0.242 nan 8.300 nan 0.000 0.440 119 P HA 0.320 nan 4.420 nan 0.000 0.278 119 P C -2.746 174.390 177.300 -0.274 0.000 1.266 119 P CA -1.846 60.922 63.100 -0.554 0.000 0.807 119 P CB 0.492 31.573 31.700 -1.032 0.000 1.094 120 P HA 0.005 nan 4.420 nan 0.000 0.266 120 P C 0.226 177.403 177.300 -0.205 0.000 1.193 120 P CA 0.436 63.344 63.100 -0.319 0.000 0.770 120 P CB 0.079 31.444 31.700 -0.557 0.000 0.836 121 S N 0.597 116.207 115.700 -0.149 0.000 2.617 121 S HA 0.168 4.636 4.470 -0.004 0.000 0.269 121 S C 1.200 175.749 174.600 -0.085 0.000 1.292 121 S CA -0.350 57.792 58.200 -0.097 0.000 1.010 121 S CB 0.671 63.824 63.200 -0.078 0.000 0.944 121 S HN 0.345 nan 8.310 nan 0.000 0.536 122 S N 1.738 117.406 115.700 -0.053 0.000 2.359 122 S HA -0.166 4.302 4.470 -0.004 0.000 0.224 122 S C 2.072 176.649 174.600 -0.039 0.000 1.035 122 S CA 1.396 59.574 58.200 -0.036 0.000 1.018 122 S CB -0.618 62.570 63.200 -0.019 0.000 0.876 122 S HN 0.916 nan 8.310 nan 0.000 0.448 123 E N 2.045 122.221 120.200 -0.040 0.000 2.058 123 E HA -0.292 4.055 4.350 -0.004 0.000 0.194 123 E C 2.128 178.700 176.600 -0.046 0.000 0.997 123 E CA 1.372 57.750 56.400 -0.037 0.000 0.801 123 E CB -0.614 29.065 29.700 -0.034 0.000 0.746 123 E HN 0.698 nan 8.360 nan 0.000 0.450 124 Q N 0.756 120.517 119.800 -0.065 0.000 2.083 124 Q HA -0.069 4.269 4.340 -0.004 0.000 0.198 124 Q C 2.597 178.550 176.000 -0.078 0.000 0.969 124 Q CA 0.758 56.516 55.803 -0.075 0.000 0.838 124 Q CB -0.017 28.660 28.738 -0.101 0.000 0.900 124 Q HN 0.314 nan 8.270 nan 0.000 0.436 125 L N 0.151 121.320 121.223 -0.089 0.000 2.012 125 L HA -0.212 4.126 4.340 -0.004 0.000 0.210 125 L C 2.472 179.320 176.870 -0.036 0.000 1.073 125 L CA 1.719 56.515 54.840 -0.074 0.000 0.748 125 L CB -0.663 41.358 42.059 -0.064 0.000 0.891 125 L HN 0.269 nan 8.230 nan 0.000 0.431 126 T N -0.827 113.710 114.554 -0.029 0.000 2.822 126 T HA -0.155 4.193 4.350 -0.004 0.000 0.270 126 T C 1.763 176.453 174.700 -0.017 0.000 1.064 126 T CA 1.582 63.672 62.100 -0.016 0.000 1.131 126 T CB -0.245 68.614 68.868 -0.015 0.000 0.858 126 T HN 0.522 nan 8.240 nan 0.000 0.483 127 S N -0.064 115.621 115.700 -0.025 0.000 2.605 127 S HA 0.436 4.904 4.470 -0.004 0.000 0.217 127 S C 1.725 176.312 174.600 -0.022 0.000 0.958 127 S CA 0.305 58.491 58.200 -0.023 0.000 0.919 127 S CB 0.051 63.234 63.200 -0.028 0.000 0.780 127 S HN 0.671 nan 8.310 nan 0.000 0.507 128 G N -0.009 108.778 108.800 -0.021 0.000 2.176 128 G HA2 -0.082 3.876 3.960 -0.004 0.000 0.253 128 G HA3 -0.082 3.876 3.960 -0.004 0.000 0.253 128 G C 0.295 175.180 174.900 -0.024 0.000 0.979 128 G CA -0.277 44.814 45.100 -0.015 0.000 0.641 128 G HN 1.109 nan 8.290 nan 0.000 0.530 129 G N -1.019 107.752 108.800 -0.048 0.000 2.489 129 G HA2 0.859 4.817 3.960 -0.004 0.000 0.327 129 G HA3 0.859 4.817 3.960 -0.004 0.000 0.327 129 G C -0.368 174.458 174.900 -0.123 0.000 1.189 129 G CA -0.118 44.941 45.100 -0.068 0.000 0.962 129 G HN 1.666 nan 8.290 nan 0.000 0.486 130 A N 0.619 123.345 122.820 -0.158 0.000 2.768 130 A HA 0.662 4.979 4.320 -0.004 0.000 0.299 130 A C -0.269 177.151 177.584 -0.272 0.000 1.171 130 A CA -0.428 51.425 52.037 -0.306 0.000 0.759 130 A CB 0.787 19.530 19.000 -0.428 0.000 1.267 130 A HN 0.656 nan 8.150 nan 0.000 0.421 131 S N 0.855 116.410 115.700 -0.242 0.000 2.442 131 S HA 0.568 5.036 4.470 -0.004 0.000 0.297 131 S C -0.033 174.446 174.600 -0.201 0.000 1.131 131 S CA -0.478 57.602 58.200 -0.200 0.000 1.092 131 S CB 1.427 64.540 63.200 -0.145 0.000 0.998 131 S HN 0.635 nan 8.310 nan 0.000 0.478 132 V N 3.995 123.796 119.914 -0.188 0.000 2.347 132 V HA 0.419 4.537 4.120 -0.004 0.000 0.280 132 V C -0.148 175.984 176.094 0.063 0.000 1.021 132 V CA -0.737 61.539 62.300 -0.040 0.000 0.847 132 V CB 1.161 32.987 31.823 0.005 0.000 0.990 132 V HN 0.650 nan 8.190 nan 0.000 0.444 133 V N 3.769 123.758 119.914 0.125 0.000 2.472 133 V HA 0.474 4.592 4.120 -0.004 0.000 0.290 133 V C -0.061 176.131 176.094 0.163 0.000 1.037 133 V CA -0.404 61.933 62.300 0.062 0.000 0.908 133 V CB 1.711 33.414 31.823 -0.199 0.000 0.985 133 V HN 1.012 nan 8.190 nan 0.000 0.454 134 c N 6.234 124.877 118.600 0.071 0.000 2.397 134 c HA 0.700 5.268 4.570 -0.004 0.000 0.325 134 c C -0.935 173.139 174.090 -0.026 0.000 1.201 134 c CA -0.686 55.661 56.329 0.029 0.000 1.377 134 c CB -0.039 42.472 42.510 0.001 0.000 2.038 134 c HN 0.687 nan 8.230 nan 0.000 0.457 135 F N 6.664 126.750 119.950 0.227 0.000 2.404 135 F HA 0.556 5.081 4.527 -0.003 0.000 0.354 135 F C 0.183 176.058 175.800 0.125 0.000 1.122 135 F CA -0.995 57.119 58.000 0.191 0.000 1.080 135 F CB 1.240 40.391 39.000 0.251 0.000 1.131 135 F HN 0.245 nan 8.300 nan 0.000 0.471 136 L N 4.540 125.952 121.223 0.315 0.000 2.335 136 L HA 0.353 4.690 4.340 -0.004 0.000 0.268 136 L C -0.347 176.760 176.870 0.396 0.000 1.037 136 L CA -0.162 54.812 54.840 0.223 0.000 0.895 136 L CB 0.060 42.152 42.059 0.056 0.000 1.266 136 L HN 0.627 nan 8.230 nan 0.000 0.439 137 N N 2.473 121.358 118.700 0.308 0.000 2.487 137 N HA 0.246 4.984 4.740 -0.004 0.000 0.292 137 N C -0.214 175.440 175.510 0.241 0.000 1.108 137 N CA -0.740 52.462 53.050 0.252 0.000 0.956 137 N CB 0.715 39.280 38.487 0.129 0.000 1.176 137 N HN 0.411 nan 8.380 nan 0.000 0.484 138 N N 0.449 119.218 118.700 0.115 0.000 2.667 138 N HA -0.208 4.529 4.740 -0.004 0.000 0.263 138 N C -1.492 174.103 175.510 0.142 0.000 1.038 138 N CA 0.576 53.657 53.050 0.052 0.000 0.749 138 N CB -1.295 37.222 38.487 0.049 0.000 0.892 138 N HN 0.380 nan 8.380 nan 0.000 0.546 139 F N -1.749 118.281 119.950 0.134 0.000 2.618 139 F HA 0.864 5.389 4.527 -0.003 0.000 0.332 139 F C -0.390 175.597 175.800 0.313 0.000 1.061 139 F CA -1.488 56.563 58.000 0.085 0.000 0.974 139 F CB 1.309 40.212 39.000 -0.162 0.000 1.310 139 F HN 0.020 nan 8.300 nan 0.000 0.491 140 Y N 1.697 122.274 120.300 0.460 0.000 2.424 140 Y HA 0.460 5.008 4.550 -0.004 0.000 0.323 140 Y C -3.037 173.204 175.900 0.568 0.000 1.174 140 Y CA -2.263 56.125 58.100 0.480 0.000 1.060 140 Y CB 2.365 40.991 38.460 0.276 0.000 1.314 140 Y HN 0.534 nan 8.280 nan 0.000 0.439 141 P HA 0.120 nan 4.420 nan 0.000 0.274 141 P C -0.369 176.961 177.300 0.050 0.000 1.256 141 P CA -0.195 62.431 63.100 -0.790 0.000 0.795 141 P CB 1.181 32.498 31.700 -0.638 0.000 1.038 142 K N -0.153 120.100 120.400 -0.244 0.000 2.360 142 K HA -0.064 4.254 4.320 -0.004 0.000 0.201 142 K C -0.012 176.817 176.600 0.381 0.000 1.046 142 K CA 0.809 57.086 56.287 -0.017 0.000 0.945 142 K CB -0.613 31.144 32.500 -1.240 0.000 0.750 142 K HN 0.318 nan 8.250 nan 0.000 0.464 143 D N 1.894 122.357 120.400 0.106 0.000 2.451 143 D HA 0.094 4.732 4.640 -0.004 0.000 0.254 143 D C -0.245 176.188 176.300 0.222 0.000 1.204 143 D CA 0.709 54.794 54.000 0.141 0.000 0.896 143 D CB 0.637 41.422 40.800 -0.025 0.000 1.136 143 D HN 0.281 nan 8.370 nan 0.000 0.499 144 I N 1.854 122.575 120.570 0.252 0.000 2.918 144 I HA 0.214 4.382 4.170 -0.004 0.000 0.301 144 I C -1.630 174.494 176.117 0.012 0.000 1.312 144 I CA -0.786 60.561 61.300 0.079 0.000 1.007 144 I CB 2.547 40.451 38.000 -0.160 0.000 1.281 144 I HN 0.000 nan 8.210 nan 0.000 0.440 145 N N 5.085 123.756 118.700 -0.048 0.000 2.524 145 N HA 0.428 5.166 4.740 -0.004 0.000 0.261 145 N C -1.734 173.715 175.510 -0.102 0.000 0.998 145 N CA -0.225 52.792 53.050 -0.055 0.000 0.915 145 N CB 1.724 40.192 38.487 -0.031 0.000 1.187 145 N HN 0.315 nan 8.380 nan 0.000 0.507 146 V N 4.233 124.073 119.914 -0.124 0.000 2.370 146 V HA 0.451 4.569 4.120 -0.004 0.000 0.279 146 V C 0.163 176.203 176.094 -0.090 0.000 1.029 146 V CA -0.428 61.783 62.300 -0.148 0.000 0.870 146 V CB 0.969 32.687 31.823 -0.174 0.000 0.984 146 V HN 0.454 nan 8.190 nan 0.000 0.451 147 K N 3.333 123.653 120.400 -0.134 0.000 2.443 147 K HA 0.610 4.928 4.320 -0.004 0.000 0.251 147 K C -1.686 174.821 176.600 -0.154 0.000 0.972 147 K CA -0.734 55.520 56.287 -0.055 0.000 0.833 147 K CB 2.678 35.155 32.500 -0.039 0.000 1.317 147 K HN 0.492 nan 8.250 nan 0.000 0.441 148 W N 0.896 122.173 121.300 -0.037 0.000 2.736 148 W HA 0.426 5.084 4.660 -0.004 0.000 0.335 148 W C -0.549 175.933 176.519 -0.061 0.000 1.059 148 W CA -0.481 56.845 57.345 -0.032 0.000 1.226 148 W CB 1.790 31.245 29.460 -0.008 0.000 1.416 148 W HN 0.193 nan 8.180 nan 0.000 0.505 149 K N 2.985 123.476 120.400 0.153 0.000 2.426 149 K HA 0.563 4.881 4.320 -0.004 0.000 0.254 149 K C -1.091 175.478 176.600 -0.051 0.000 0.936 149 K CA -0.380 55.914 56.287 0.012 0.000 0.801 149 K CB 1.284 33.752 32.500 -0.054 0.000 1.139 149 K HN 0.362 nan 8.250 nan 0.000 0.424 150 I N 3.171 123.637 120.570 -0.172 0.000 2.382 150 I HA 0.176 4.343 4.170 -0.004 0.000 0.285 150 I C -0.349 175.545 176.117 -0.371 0.000 1.007 150 I CA -0.381 60.660 61.300 -0.430 0.000 1.142 150 I CB 1.563 39.222 38.000 -0.568 0.000 1.289 150 I HN 0.679 nan 8.210 nan 0.000 0.453 151 D N 5.203 125.384 120.400 -0.365 0.000 2.983 151 D HA -0.206 4.432 4.640 -0.004 0.000 0.225 151 D C 1.126 177.339 176.300 -0.145 0.000 1.174 151 D CA 1.763 55.631 54.000 -0.219 0.000 0.831 151 D CB -0.753 39.959 40.800 -0.146 0.000 1.104 151 D HN 1.136 nan 8.370 nan 0.000 0.421 152 G N -1.963 106.752 108.800 -0.141 0.000 2.232 152 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.226 152 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.226 152 G C 0.402 175.254 174.900 -0.080 0.000 0.996 152 G CA 0.377 45.420 45.100 -0.095 0.000 0.626 152 G HN 0.535 nan 8.290 nan 0.000 0.509 153 S N 1.666 117.309 115.700 -0.096 0.000 2.585 153 S HA 0.520 4.988 4.470 -0.004 0.000 0.277 153 S C 0.031 174.596 174.600 -0.057 0.000 1.241 153 S CA -0.663 57.493 58.200 -0.073 0.000 1.041 153 S CB 1.476 64.630 63.200 -0.077 0.000 0.987 153 S HN 0.343 nan 8.310 nan 0.000 0.512 154 E N 1.945 122.126 120.200 -0.031 0.000 2.351 154 E HA 0.078 4.425 4.350 -0.004 0.000 0.266 154 E C -0.052 176.548 176.600 -0.000 0.000 1.031 154 E CA 0.002 56.399 56.400 -0.005 0.000 0.911 154 E CB 0.458 30.156 29.700 -0.003 0.000 0.986 154 E HN 0.276 nan 8.360 nan 0.000 0.446 155 R N 3.323 123.843 120.500 0.034 0.000 2.310 155 R HA 0.024 4.361 4.340 -0.004 0.000 0.316 155 R C 0.948 177.277 176.300 0.049 0.000 1.004 155 R CA -0.261 55.853 56.100 0.022 0.000 0.900 155 R CB 0.361 30.665 30.300 0.008 0.000 1.152 155 R HN 0.389 nan 8.270 nan 0.000 0.513 156 Q N 2.500 122.315 119.800 0.024 0.000 2.297 156 Q HA 0.068 4.406 4.340 -0.004 0.000 0.203 156 Q C -0.543 175.462 176.000 0.008 0.000 0.931 156 Q CA 0.637 56.457 55.803 0.029 0.000 0.885 156 Q CB 0.000 28.750 28.738 0.021 0.000 0.991 156 Q HN 0.434 nan 8.270 nan 0.000 0.498 157 N N 1.534 120.230 118.700 -0.007 0.000 2.513 157 N HA 0.231 4.969 4.740 -0.004 0.000 0.268 157 N C 0.669 176.150 175.510 -0.048 0.000 1.180 157 N CA 1.391 54.429 53.050 -0.020 0.000 0.948 157 N CB 0.850 39.328 38.487 -0.015 0.000 1.083 157 N HN 0.502 nan 8.380 nan 0.000 0.455 158 G N -0.475 108.295 108.800 -0.050 0.000 2.143 158 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.249 158 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.249 158 G C 0.007 174.834 174.900 -0.122 0.000 0.981 158 G CA 0.527 45.579 45.100 -0.080 0.000 0.665 158 G HN 0.736 nan 8.290 nan 0.000 0.528 159 V N -1.368 118.488 119.914 -0.097 0.000 2.667 159 V HA 0.913 5.031 4.120 -0.004 0.000 0.308 159 V C -0.036 176.042 176.094 -0.027 0.000 1.048 159 V CA -1.402 60.838 62.300 -0.100 0.000 0.928 159 V CB 2.006 33.776 31.823 -0.088 0.000 1.004 159 V HN 0.427 nan 8.190 nan 0.000 0.444 160 L N 4.601 125.816 121.223 -0.013 0.000 2.372 160 L HA 0.608 4.946 4.340 -0.004 0.000 0.274 160 L C -0.657 176.231 176.870 0.030 0.000 0.988 160 L CA -0.543 54.303 54.840 0.011 0.000 0.833 160 L CB 1.848 43.910 42.059 0.006 0.000 1.236 160 L HN 0.694 nan 8.230 nan 0.000 0.410 161 N N 1.416 120.126 118.700 0.016 0.000 2.456 161 N HA 0.518 5.256 4.740 -0.004 0.000 0.296 161 N C -0.833 174.677 175.510 -0.001 0.000 1.102 161 N CA -0.393 52.643 53.050 -0.024 0.000 0.924 161 N CB 2.186 40.598 38.487 -0.125 0.000 1.186 161 N HN 0.391 nan 8.380 nan 0.000 0.492 162 S N 0.702 116.408 115.700 0.009 0.000 2.668 162 S HA 0.400 4.868 4.470 -0.004 0.000 0.277 162 S C -1.482 173.223 174.600 0.175 0.000 1.170 162 S CA -0.733 57.536 58.200 0.114 0.000 0.994 162 S CB 0.485 63.762 63.200 0.129 0.000 1.051 162 S HN 0.373 nan 8.310 nan 0.000 0.484 163 W N 2.991 124.382 121.300 0.152 0.000 2.436 163 W HA 0.480 5.138 4.660 -0.004 0.000 0.347 163 W C 0.496 177.104 176.519 0.148 0.000 1.136 163 W CA -0.560 56.889 57.345 0.174 0.000 1.286 163 W CB 1.689 31.244 29.460 0.159 0.000 1.253 163 W HN 0.710 nan 8.180 nan 0.000 0.617 164 T N -0.681 114.137 114.554 0.440 0.000 2.925 164 T HA 0.285 4.633 4.350 -0.004 0.000 0.285 164 T C -0.207 174.641 174.700 0.247 0.000 1.021 164 T CA -0.855 61.396 62.100 0.252 0.000 1.042 164 T CB 1.931 70.891 68.868 0.152 0.000 1.037 164 T HN 0.182 nan 8.240 nan 0.000 0.481 165 D N 1.426 121.913 120.400 0.144 0.000 2.382 165 D HA 0.042 4.680 4.640 -0.004 0.000 0.240 165 D C 0.499 176.765 176.300 -0.057 0.000 1.146 165 D CA -0.075 53.989 54.000 0.107 0.000 0.897 165 D CB 0.547 41.381 40.800 0.056 0.000 1.197 165 D HN 0.703 nan 8.370 nan 0.000 0.432 166 Q N 1.122 120.775 119.800 -0.245 0.000 2.398 166 Q HA -0.139 4.199 4.340 -0.004 0.000 0.329 166 Q C -0.497 175.300 176.000 -0.339 0.000 1.079 166 Q CA 0.285 55.671 55.803 -0.695 0.000 1.041 166 Q CB 0.346 28.739 28.738 -0.575 0.000 1.084 166 Q HN 0.274 nan 8.270 nan 0.000 0.386 167 D N 1.713 121.913 120.400 -0.333 0.000 2.443 167 D HA -0.014 4.623 4.640 -0.004 0.000 0.239 167 D C 0.338 176.548 176.300 -0.150 0.000 1.136 167 D CA 0.425 54.315 54.000 -0.184 0.000 0.879 167 D CB 0.916 41.621 40.800 -0.158 0.000 1.195 167 D HN 0.547 nan 8.370 nan 0.000 0.443 168 S N 2.755 118.397 115.700 -0.097 0.000 2.402 168 S HA -0.116 4.352 4.470 -0.004 0.000 0.229 168 S C 1.598 176.158 174.600 -0.067 0.000 1.021 168 S CA 0.698 58.855 58.200 -0.072 0.000 0.974 168 S CB -0.011 63.161 63.200 -0.047 0.000 0.800 168 S HN 0.531 nan 8.310 nan 0.000 0.484 169 K N 0.066 120.425 120.400 -0.067 0.000 2.348 169 K HA 0.107 4.425 4.320 -0.004 0.000 0.194 169 K C 0.835 177.393 176.600 -0.071 0.000 1.052 169 K CA 0.482 56.734 56.287 -0.059 0.000 1.004 169 K CB 0.263 32.736 32.500 -0.045 0.000 0.873 169 K HN 0.050 nan 8.250 nan 0.000 0.523 170 D N -0.654 119.692 120.400 -0.090 0.000 2.338 170 D HA 0.103 4.741 4.640 -0.004 0.000 0.224 170 D C 0.047 176.262 176.300 -0.143 0.000 0.967 170 D CA 0.579 54.520 54.000 -0.099 0.000 0.896 170 D CB 0.640 41.386 40.800 -0.091 0.000 1.028 170 D HN -0.040 nan 8.370 nan 0.000 0.493 171 S N -1.099 114.487 115.700 -0.190 0.000 3.361 171 S HA -0.158 4.310 4.470 -0.004 0.000 0.288 171 S C 0.504 174.924 174.600 -0.301 0.000 1.269 171 S CA 0.858 58.900 58.200 -0.264 0.000 0.976 171 S CB -1.938 61.106 63.200 -0.261 0.000 1.162 171 S HN 0.565 nan 8.310 nan 0.000 0.643 172 T N -1.342 113.067 114.554 -0.243 0.000 2.880 172 T HA 0.789 5.137 4.350 -0.004 0.000 0.279 172 T C -0.303 174.158 174.700 -0.398 0.000 0.990 172 T CA -0.512 61.506 62.100 -0.137 0.000 0.938 172 T CB 1.076 69.907 68.868 -0.061 0.000 1.206 172 T HN 0.185 nan 8.240 nan 0.000 0.573 173 Y N -1.290 118.833 120.300 -0.294 0.000 2.605 173 Y HA 0.692 5.240 4.550 -0.003 0.000 0.343 173 Y C 0.372 175.849 175.900 -0.705 0.000 1.036 173 Y CA -0.816 57.022 58.100 -0.436 0.000 1.065 173 Y CB 2.769 40.947 38.460 -0.468 0.000 1.288 173 Y HN 0.826 nan 8.280 nan 0.000 0.481 174 S N 1.598 117.252 115.700 -0.076 0.000 2.651 174 S HA 0.783 5.251 4.470 -0.004 0.000 0.279 174 S C -1.572 173.260 174.600 0.386 0.000 1.148 174 S CA -0.876 57.387 58.200 0.106 0.000 0.837 174 S CB 2.243 65.506 63.200 0.105 0.000 1.138 174 S HN 0.624 nan 8.310 nan 0.000 0.478 175 M N 1.815 121.655 119.600 0.400 0.000 2.490 175 M HA 0.464 4.942 4.480 -0.004 0.000 0.286 175 M C -1.971 174.485 176.300 0.260 0.000 1.185 175 M CA -0.331 55.120 55.300 0.251 0.000 0.912 175 M CB 1.843 34.474 32.600 0.051 0.000 1.744 175 M HN 0.706 nan 8.290 nan 0.000 0.494 176 S N 1.960 117.786 115.700 0.211 0.000 2.473 176 S HA 0.754 5.221 4.470 -0.004 0.000 0.307 176 S C -0.840 173.823 174.600 0.106 0.000 1.094 176 S CA -0.731 57.604 58.200 0.226 0.000 1.070 176 S CB 1.861 65.235 63.200 0.289 0.000 1.019 176 S HN 0.670 nan 8.310 nan 0.000 0.480 177 S N 1.716 117.484 115.700 0.115 0.000 2.473 177 S HA 0.747 5.215 4.470 -0.004 0.000 0.307 177 S C -0.942 173.812 174.600 0.257 0.000 1.094 177 S CA -0.392 57.925 58.200 0.196 0.000 1.070 177 S CB 1.021 64.380 63.200 0.266 0.000 1.019 177 S HN 0.792 nan 8.310 nan 0.000 0.480 178 T N 5.152 119.791 114.554 0.143 0.000 2.879 178 T HA 0.416 4.764 4.350 -0.004 0.000 0.290 178 T C -1.062 173.507 174.700 -0.217 0.000 0.993 178 T CA -0.510 61.589 62.100 -0.001 0.000 0.975 178 T CB 1.110 69.956 68.868 -0.038 0.000 0.981 178 T HN 0.625 nan 8.240 nan 0.000 0.439 179 L N 3.679 124.573 121.223 -0.549 0.000 2.287 179 L HA 0.591 4.929 4.340 -0.004 0.000 0.287 179 L C -0.642 175.988 176.870 -0.400 0.000 1.022 179 L CA -0.380 54.017 54.840 -0.738 0.000 0.814 179 L CB 1.111 42.313 42.059 -1.430 0.000 1.217 179 L HN 0.674 nan 8.230 nan 0.000 0.420 180 T N 5.913 120.315 114.554 -0.253 0.000 2.792 180 T HA 0.626 4.974 4.350 -0.004 0.000 0.280 180 T C -0.042 174.595 174.700 -0.104 0.000 0.990 180 T CA -0.394 61.610 62.100 -0.160 0.000 0.960 180 T CB 1.837 70.636 68.868 -0.114 0.000 0.939 180 T HN 0.433 nan 8.240 nan 0.000 0.439 181 L N 1.419 122.602 121.223 -0.066 0.000 2.170 181 L HA 0.715 5.053 4.340 -0.004 0.000 0.247 181 L C 0.518 177.393 176.870 0.008 0.000 1.078 181 L CA -1.333 53.512 54.840 0.008 0.000 0.936 181 L CB 1.990 44.111 42.059 0.103 0.000 1.528 181 L HN 0.694 nan 8.230 nan 0.000 0.455 182 T N -3.634 110.951 114.554 0.051 0.000 2.944 182 T HA 0.251 4.599 4.350 -0.004 0.000 0.284 182 T C 0.600 175.345 174.700 0.076 0.000 1.010 182 T CA -0.715 61.408 62.100 0.038 0.000 1.025 182 T CB 2.025 70.916 68.868 0.038 0.000 1.079 182 T HN 0.629 nan 8.240 nan 0.000 0.516 183 K N 0.701 121.131 120.400 0.051 0.000 2.032 183 K HA -0.214 4.104 4.320 -0.004 0.000 0.209 183 K C 1.341 178.028 176.600 0.145 0.000 1.048 183 K CA 2.300 58.640 56.287 0.089 0.000 0.927 183 K CB -0.540 31.988 32.500 0.047 0.000 0.712 183 K HN 0.731 nan 8.250 nan 0.000 0.441 184 D N 0.220 120.673 120.400 0.088 0.000 2.103 184 D HA -0.232 4.406 4.640 -0.004 0.000 0.190 184 D C 1.884 178.226 176.300 0.069 0.000 0.997 184 D CA 1.856 55.895 54.000 0.065 0.000 0.833 184 D CB -0.077 40.745 40.800 0.037 0.000 0.961 184 D HN 0.444 nan 8.370 nan 0.000 0.447 185 E N -0.636 119.621 120.200 0.095 0.000 2.110 185 E HA -0.264 4.084 4.350 -0.004 0.000 0.193 185 E C 1.973 178.694 176.600 0.201 0.000 0.988 185 E CA 0.667 57.134 56.400 0.112 0.000 0.804 185 E CB -0.236 29.564 29.700 0.168 0.000 0.745 185 E HN 0.467 nan 8.360 nan 0.000 0.458 186 Y N 1.731 122.118 120.300 0.145 0.000 2.207 186 Y HA -0.154 4.394 4.550 -0.003 0.000 0.287 186 Y C 1.507 177.533 175.900 0.210 0.000 1.156 186 Y CA 2.069 60.303 58.100 0.223 0.000 1.182 186 Y CB 0.050 38.543 38.460 0.056 0.000 0.979 186 Y HN 0.097 nan 8.280 nan 0.000 0.521 187 E N -0.105 120.133 120.200 0.063 0.000 2.511 187 E HA -0.072 4.276 4.350 -0.004 0.000 0.196 187 E C 1.544 178.067 176.600 -0.129 0.000 1.066 187 E CA 0.147 56.516 56.400 -0.051 0.000 0.871 187 E CB 0.031 29.758 29.700 0.045 0.000 0.863 187 E HN 0.506 nan 8.360 nan 0.000 0.520 188 R N 0.389 120.747 120.500 -0.237 0.000 2.280 188 R HA 0.139 4.477 4.340 -0.004 0.000 0.195 188 R C 0.199 176.150 176.300 -0.582 0.000 0.935 188 R CA 0.404 56.250 56.100 -0.423 0.000 1.033 188 R CB 0.070 30.026 30.300 -0.573 0.000 0.964 188 R HN 0.325 nan 8.270 nan 0.000 0.489 189 H N -0.749 118.268 119.070 -0.088 0.000 2.670 189 H HA 0.332 4.886 4.556 -0.004 0.000 0.361 189 H C 0.521 175.734 175.328 -0.191 0.000 1.169 189 H CA -0.848 55.091 56.048 -0.183 0.000 1.198 189 H CB 1.325 30.889 29.762 -0.330 0.000 1.700 189 H HN -0.232 nan 8.280 nan 0.000 0.542 190 N N -0.054 118.583 118.700 -0.104 0.000 2.413 190 N HA -0.030 4.708 4.740 -0.004 0.000 0.193 190 N C 0.360 175.771 175.510 -0.165 0.000 1.043 190 N CA 0.406 53.397 53.050 -0.098 0.000 0.910 190 N CB -0.036 38.406 38.487 -0.076 0.000 1.111 190 N HN 0.424 nan 8.380 nan 0.000 0.452 191 S N -0.048 115.482 115.700 -0.283 0.000 2.525 191 S HA 0.407 4.875 4.470 -0.004 0.000 0.278 191 S C -1.374 172.851 174.600 -0.626 0.000 1.234 191 S CA -0.458 57.540 58.200 -0.336 0.000 1.058 191 S CB 0.034 63.103 63.200 -0.218 0.000 0.983 191 S HN 0.154 nan 8.310 nan 0.000 0.495 192 Y N 2.261 122.298 120.300 -0.438 0.000 2.338 192 Y HA 0.410 4.958 4.550 -0.004 0.000 0.333 192 Y C 0.417 176.216 175.900 -0.169 0.000 0.968 192 Y CA -0.596 57.332 58.100 -0.286 0.000 1.123 192 Y CB 2.345 40.524 38.460 -0.469 0.000 1.165 192 Y HN 0.560 nan 8.280 nan 0.000 0.452 193 T N 2.770 117.355 114.554 0.053 0.000 2.841 193 T HA 0.351 4.699 4.350 -0.004 0.000 0.283 193 T C -1.291 173.226 174.700 -0.305 0.000 1.000 193 T CA -0.533 61.518 62.100 -0.082 0.000 0.977 193 T CB 1.185 69.989 68.868 -0.106 0.000 0.979 193 T HN 0.718 nan 8.240 nan 0.000 0.446 194 c N 4.337 122.631 118.600 -0.511 0.000 2.298 194 c HA 0.740 5.307 4.570 -0.004 0.000 0.323 194 c C -0.173 173.631 174.090 -0.478 0.000 1.284 194 c CA -0.453 55.338 56.329 -0.896 0.000 1.577 194 c CB -0.625 41.358 42.510 -0.878 0.000 2.249 194 c HN 1.042 nan 8.230 nan 0.000 0.497 195 E N 4.412 124.355 120.200 -0.430 0.000 2.266 195 E HA 0.750 5.098 4.350 -0.004 0.000 0.268 195 E C -1.284 175.184 176.600 -0.220 0.000 0.879 195 E CA -0.557 55.691 56.400 -0.253 0.000 0.762 195 E CB 1.968 31.558 29.700 -0.183 0.000 1.199 195 E HN 0.891 nan 8.360 nan 0.000 0.422 196 A N 3.113 125.832 122.820 -0.167 0.000 2.385 196 A HA 0.495 4.813 4.320 -0.004 0.000 0.290 196 A C -0.850 176.676 177.584 -0.097 0.000 1.094 196 A CA -0.677 51.267 52.037 -0.155 0.000 0.729 196 A CB 1.730 20.614 19.000 -0.193 0.000 1.194 196 A HN 0.543 nan 8.150 nan 0.000 0.442 197 T N 3.111 117.622 114.554 -0.072 0.000 2.795 197 T HA 0.561 4.909 4.350 -0.004 0.000 0.282 197 T C -0.539 174.169 174.700 0.013 0.000 0.980 197 T CA -0.044 62.038 62.100 -0.030 0.000 1.012 197 T CB 0.422 69.269 68.868 -0.035 0.000 0.936 197 T HN 0.689 nan 8.240 nan 0.000 0.457 198 H N 2.145 121.164 119.070 -0.084 0.000 2.930 198 H HA 0.233 4.787 4.556 -0.004 0.000 0.371 198 H C 0.809 176.118 175.328 -0.031 0.000 1.169 198 H CA -0.770 55.233 56.048 -0.075 0.000 1.157 198 H CB 1.790 31.487 29.762 -0.107 0.000 1.789 198 H HN 0.672 nan 8.280 nan 0.000 0.547 199 K N 0.815 120.945 120.400 -0.450 0.000 2.362 199 K HA -0.115 4.203 4.320 -0.004 0.000 0.202 199 K C 0.985 177.533 176.600 -0.086 0.000 1.045 199 K CA 1.975 58.117 56.287 -0.243 0.000 0.936 199 K CB -0.314 32.024 32.500 -0.269 0.000 0.747 199 K HN 0.485 nan 8.250 nan 0.000 0.467 200 T N -1.985 112.594 114.554 0.042 0.000 3.155 200 T HA 0.018 4.366 4.350 -0.004 0.000 0.264 200 T C 0.570 175.327 174.700 0.095 0.000 1.160 200 T CA 0.228 62.419 62.100 0.150 0.000 1.075 200 T CB -0.039 69.010 68.868 0.302 0.000 0.921 200 T HN 0.262 nan 8.240 nan 0.000 0.533 201 S N -0.542 115.194 115.700 0.059 0.000 2.611 201 S HA 0.421 4.889 4.470 -0.004 0.000 0.270 201 S C 0.762 175.370 174.600 0.013 0.000 1.131 201 S CA -0.028 58.193 58.200 0.035 0.000 0.826 201 S CB 1.025 64.249 63.200 0.040 0.000 1.095 201 S HN 0.330 nan 8.310 nan 0.000 0.461 202 T N -0.063 114.495 114.554 0.005 0.000 3.044 202 T HA 0.299 4.647 4.350 -0.004 0.000 0.255 202 T C 0.663 175.358 174.700 -0.008 0.000 1.073 202 T CA 0.293 62.391 62.100 -0.004 0.000 1.125 202 T CB -0.155 68.711 68.868 -0.004 0.000 0.908 202 T HN 0.373 nan 8.240 nan 0.000 0.480 203 S N 3.484 119.180 115.700 -0.006 0.000 2.541 203 S HA 0.540 5.008 4.470 -0.004 0.000 0.283 203 S C -2.394 172.196 174.600 -0.017 0.000 1.196 203 S CA -1.178 57.014 58.200 -0.013 0.000 1.062 203 S CB 1.342 64.534 63.200 -0.012 0.000 1.009 203 S HN 0.356 nan 8.310 nan 0.000 0.502 204 P HA 0.313 nan 4.420 nan 0.000 0.276 204 P C -0.852 176.419 177.300 -0.049 0.000 1.244 204 P CA -0.477 62.597 63.100 -0.043 0.000 0.801 204 P CB 0.592 32.255 31.700 -0.061 0.000 1.006 205 I N 1.432 121.965 120.570 -0.061 0.000 2.322 205 I HA 0.118 4.286 4.170 -0.004 0.000 0.292 205 I C 0.123 176.187 176.117 -0.090 0.000 1.060 205 I CA -0.557 60.705 61.300 -0.063 0.000 1.309 205 I CB 0.795 38.756 38.000 -0.065 0.000 1.415 205 I HN -0.026 nan 8.210 nan 0.000 0.492 206 V N 6.934 126.801 119.914 -0.079 0.000 2.370 206 V HA 0.350 4.468 4.120 -0.004 0.000 0.279 206 V C 0.032 176.073 176.094 -0.088 0.000 1.029 206 V CA -0.612 61.629 62.300 -0.098 0.000 0.870 206 V CB 1.546 33.321 31.823 -0.080 0.000 0.984 206 V HN 0.516 nan 8.190 nan 0.000 0.451 207 K N 3.147 123.478 120.400 -0.115 0.000 2.292 207 K HA 0.791 5.108 4.320 -0.004 0.000 0.257 207 K C -0.668 175.894 176.600 -0.063 0.000 0.940 207 K CA -0.121 56.115 56.287 -0.085 0.000 0.811 207 K CB 1.864 34.301 32.500 -0.104 0.000 1.120 207 K HN 0.809 nan 8.250 nan 0.000 0.428 208 S N 2.059 117.762 115.700 0.005 0.000 2.705 208 S HA 0.797 5.265 4.470 -0.004 0.000 0.280 208 S C -1.487 173.226 174.600 0.187 0.000 1.174 208 S CA -0.905 57.324 58.200 0.049 0.000 0.823 208 S CB 0.934 64.119 63.200 -0.025 0.000 1.162 208 S HN 0.545 nan 8.310 nan 0.000 0.487 209 F N -0.732 119.273 119.950 0.092 0.000 2.688 209 F HA 0.725 5.249 4.527 -0.004 0.000 0.308 209 F C -1.953 173.941 175.800 0.158 0.000 1.117 209 F CA -0.877 57.186 58.000 0.104 0.000 0.976 209 F CB 0.725 39.785 39.000 0.102 0.000 1.291 209 F HN 0.416 nan 8.300 nan 0.000 0.439 210 N N 2.421 121.229 118.700 0.181 0.000 2.408 210 N HA 0.505 5.243 4.740 -0.004 0.000 0.280 210 N C -0.688 175.000 175.510 0.298 0.000 1.002 210 N CA -0.947 52.160 53.050 0.096 0.000 0.907 210 N CB 1.511 40.042 38.487 0.073 0.000 1.161 210 N HN 0.784 nan 8.380 nan 0.000 0.488 211 R N 0.000 120.663 120.500 0.272 0.000 2.786 211 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 211 R CA 0.000 56.306 56.100 0.344 0.000 0.921 211 R CB 0.000 30.452 30.300 0.253 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535