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 1xf4_1_A DATA FIRST_RESID 1 DATA SEQUENCE ELQMTQSPAS LSASVGETVT ITcRASENIY SYLAWYQQKQ GKSPQLLVYN DATA SEQUENCE AKTLAEGVPS RFSGSGSGTQ FSLKINSLQP EDFGSYYcQH HYGTPLTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.606 176.600 0.011 0.000 1.382 1 E CA 0.000 56.409 56.400 0.014 0.000 0.976 1 E CB 0.000 29.712 29.700 0.020 0.000 0.812 2 L N 0.764 121.992 121.223 0.009 0.000 2.483 2 L HA 0.585 4.925 4.340 0.000 0.000 0.276 2 L C 0.468 177.343 176.870 0.008 0.000 1.213 2 L CA 1.400 56.236 54.840 -0.007 0.000 0.843 2 L CB 0.464 42.509 42.059 -0.024 0.000 1.107 2 L HN 1.256 nan 8.230 nan 0.000 0.487 3 Q N 5.800 125.602 119.800 0.004 0.000 2.263 3 Q HA 0.629 4.969 4.340 0.000 0.000 0.266 3 Q C -1.380 174.636 176.000 0.027 0.000 1.002 3 Q CA -0.777 55.040 55.803 0.023 0.000 0.790 3 Q CB 1.676 30.430 28.738 0.027 0.000 1.272 3 Q HN 0.647 nan 8.270 nan 0.000 0.435 4 M N 2.174 121.799 119.600 0.041 0.000 2.205 4 M HA 0.559 5.039 4.480 0.000 0.000 0.344 4 M C -0.608 175.738 176.300 0.076 0.000 1.085 4 M CA -0.777 54.554 55.300 0.051 0.000 1.001 4 M CB 1.063 33.686 32.600 0.038 0.000 1.626 4 M HN 0.645 nan 8.290 nan 0.000 0.442 5 T N 2.765 117.370 114.554 0.086 0.000 2.770 5 T HA 0.467 4.817 4.350 0.000 0.000 0.283 5 T C -0.199 174.577 174.700 0.126 0.000 0.988 5 T CA -0.612 61.546 62.100 0.097 0.000 0.957 5 T CB 1.779 70.696 68.868 0.081 0.000 0.930 5 T HN 0.550 nan 8.240 nan 0.000 0.443 6 Q N 1.757 121.642 119.800 0.142 0.000 2.245 6 Q HA 0.662 5.002 4.340 0.000 0.000 0.256 6 Q C -0.950 175.139 176.000 0.149 0.000 0.942 6 Q CA -0.499 55.414 55.803 0.184 0.000 0.896 6 Q CB 1.091 29.956 28.738 0.211 0.000 1.272 6 Q HN 0.682 nan 8.270 nan 0.000 0.442 7 S N 3.365 119.157 115.700 0.154 0.000 2.569 7 S HA 0.624 5.094 4.470 0.000 0.000 0.280 7 S C -2.631 172.026 174.600 0.096 0.000 1.111 7 S CA -1.028 57.236 58.200 0.107 0.000 0.887 7 S CB 1.977 65.228 63.200 0.085 0.000 1.095 7 S HN 0.555 nan 8.310 nan 0.000 0.476 8 P HA 0.373 nan 4.420 nan 0.000 0.279 8 P C 0.353 177.691 177.300 0.063 0.000 1.276 8 P CA -0.409 62.726 63.100 0.058 0.000 0.801 8 P CB 0.667 32.393 31.700 0.042 0.000 1.127 9 A N 1.147 124.000 122.820 0.054 0.000 1.858 9 A HA -0.027 4.293 4.320 0.000 0.000 0.216 9 A C 1.167 178.779 177.584 0.047 0.000 1.190 9 A CA 1.952 54.019 52.037 0.049 0.000 0.617 9 A CB -1.227 17.798 19.000 0.041 0.000 0.827 9 A HN 0.735 nan 8.150 nan 0.000 0.443 10 S N -2.298 113.429 115.700 0.045 0.000 2.599 10 S HA 0.753 5.223 4.470 0.000 0.000 0.287 10 S C -1.076 173.561 174.600 0.061 0.000 1.105 10 S CA -0.722 57.512 58.200 0.057 0.000 0.899 10 S CB 1.812 65.043 63.200 0.052 0.000 1.100 10 S HN 0.730 nan 8.310 nan 0.000 0.482 11 L N 0.543 121.816 121.223 0.084 0.000 2.466 11 L HA 0.792 5.132 4.340 0.000 0.000 0.258 11 L C -1.002 175.949 176.870 0.135 0.000 0.973 11 L CA -0.023 54.868 54.840 0.085 0.000 0.826 11 L CB 2.261 44.355 42.059 0.058 0.000 1.372 11 L HN 0.883 nan 8.230 nan 0.000 0.409 12 S N 1.599 117.379 115.700 0.133 0.000 2.536 12 S HA 1.022 5.493 4.470 0.000 0.000 0.298 12 S C -0.957 173.745 174.600 0.171 0.000 1.083 12 S CA 0.023 58.328 58.200 0.174 0.000 0.995 12 S CB 1.781 65.074 63.200 0.156 0.000 1.058 12 S HN 1.001 nan 8.310 nan 0.000 0.488 13 A N 1.703 124.665 122.820 0.238 0.000 2.599 13 A HA 0.823 5.143 4.320 0.000 0.000 0.290 13 A C -0.972 176.740 177.584 0.214 0.000 1.101 13 A CA -0.723 51.446 52.037 0.218 0.000 0.674 13 A CB 1.083 20.210 19.000 0.211 0.000 1.277 13 A HN 0.621 nan 8.150 nan 0.000 0.419 14 S N -0.597 115.198 115.700 0.158 0.000 2.638 14 S HA 0.615 5.085 4.470 0.000 0.000 0.298 14 S C 0.095 174.814 174.600 0.198 0.000 1.111 14 S CA -0.605 57.655 58.200 0.101 0.000 1.027 14 S CB 1.584 64.805 63.200 0.035 0.000 1.064 14 S HN 0.804 nan 8.310 nan 0.000 0.525 15 V N 1.718 121.730 119.914 0.164 0.000 2.999 15 V HA 0.377 4.497 4.120 0.000 0.000 0.307 15 V C 1.577 177.713 176.094 0.071 0.000 1.084 15 V CA 1.614 64.014 62.300 0.168 0.000 1.155 15 V CB 0.300 32.195 31.823 0.120 0.000 0.975 15 V HN 1.302 nan 8.190 nan 0.000 0.490 16 G N 2.865 111.685 108.800 0.034 0.000 2.267 16 G HA2 -0.270 3.690 3.960 0.000 0.000 0.257 16 G HA3 -0.270 3.690 3.960 0.000 0.000 0.257 16 G C 0.271 175.161 174.900 -0.016 0.000 0.998 16 G CA 0.469 45.568 45.100 -0.001 0.000 0.620 16 G HN 0.968 nan 8.290 nan 0.000 0.529 17 E N 0.801 121.001 120.200 -0.000 0.000 2.283 17 E HA 0.620 4.970 4.350 0.000 0.000 0.271 17 E C -0.457 176.106 176.600 -0.062 0.000 1.031 17 E CA -0.152 56.238 56.400 -0.016 0.000 0.868 17 E CB 0.893 30.603 29.700 0.016 0.000 1.094 17 E HN 0.068 nan 8.360 nan 0.000 0.401 18 T N 3.018 117.528 114.554 -0.073 0.000 2.767 18 T HA 0.431 4.781 4.350 0.000 0.000 0.284 18 T C -0.462 174.174 174.700 -0.107 0.000 0.973 18 T CA -0.637 61.397 62.100 -0.111 0.000 0.996 18 T CB 1.011 69.820 68.868 -0.099 0.000 0.927 18 T HN 0.466 nan 8.240 nan 0.000 0.456 19 V N 0.961 120.783 119.914 -0.154 0.000 3.046 19 V HA 0.927 5.047 4.120 0.000 0.000 0.316 19 V C -0.438 175.546 176.094 -0.183 0.000 1.104 19 V CA -0.779 61.433 62.300 -0.147 0.000 1.006 19 V CB 2.216 33.948 31.823 -0.152 0.000 1.058 19 V HN 0.766 nan 8.190 nan 0.000 0.440 20 T N 3.546 118.009 114.554 -0.151 0.000 2.879 20 T HA 0.706 5.056 4.350 0.000 0.000 0.290 20 T C -0.560 174.051 174.700 -0.148 0.000 0.993 20 T CA -0.091 61.914 62.100 -0.158 0.000 0.975 20 T CB 1.145 69.955 68.868 -0.097 0.000 0.981 20 T HN 0.673 nan 8.240 nan 0.000 0.439 21 I N 3.192 123.630 120.570 -0.220 0.000 2.441 21 I HA 0.506 4.676 4.170 0.000 0.000 0.295 21 I C 0.698 176.808 176.117 -0.013 0.000 0.994 21 I CA -0.754 60.457 61.300 -0.148 0.000 1.144 21 I CB 2.070 39.894 38.000 -0.294 0.000 1.314 21 I HN 0.654 nan 8.210 nan 0.000 0.445 22 T N 1.598 116.244 114.554 0.153 0.000 2.940 22 T HA 0.624 4.974 4.350 0.000 0.000 0.288 22 T C -0.836 174.105 174.700 0.401 0.000 1.033 22 T CA -0.766 61.495 62.100 0.268 0.000 1.033 22 T CB 1.863 70.825 68.868 0.156 0.000 1.079 22 T HN 0.669 nan 8.240 nan 0.000 0.496 23 c N 1.569 120.416 118.600 0.412 0.000 2.607 23 c HA 0.870 5.440 4.570 0.000 0.000 0.350 23 c C 0.084 174.344 174.090 0.284 0.000 1.101 23 c CA -0.218 56.300 56.329 0.315 0.000 1.282 23 c CB -0.101 42.541 42.510 0.221 0.000 1.825 23 c HN 1.416 nan 8.230 nan 0.000 0.460 24 R N 3.257 123.871 120.500 0.191 0.000 2.387 24 R HA 0.888 5.228 4.340 0.000 0.000 0.314 24 R C -0.101 176.280 176.300 0.135 0.000 0.958 24 R CA 0.286 56.481 56.100 0.158 0.000 0.846 24 R CB 1.080 nan 30.300 nan 0.000 1.147 24 R HN 1.669 nan 8.270 nan 0.000 0.447 25 A N 1.350 124.267 122.820 0.161 0.000 2.309 25 A HA 0.491 4.812 4.320 0.000 0.000 0.298 25 A C 1.268 178.878 177.584 0.044 0.000 1.165 25 A CA 0.150 52.243 52.037 0.094 0.000 0.821 25 A CB 0.831 19.910 19.000 0.131 0.000 1.102 25 A HN 1.607 nan 8.150 nan 0.000 0.500 26 S N 0.576 116.284 115.700 0.014 0.000 2.603 26 S HA 0.440 4.910 4.470 0.000 0.000 0.220 26 S C 0.492 175.089 174.600 -0.005 0.000 0.967 26 S CA 1.043 59.247 58.200 0.007 0.000 0.920 26 S CB -0.497 62.708 63.200 0.007 0.000 0.773 26 S HN 1.622 nan 8.310 nan 0.000 0.529 27 E N 0.709 120.899 120.200 -0.016 0.000 2.416 27 E HA 0.497 4.847 4.350 0.000 0.000 0.280 27 E C -1.138 175.446 176.600 -0.027 0.000 1.055 27 E CA -0.853 55.533 56.400 -0.024 0.000 0.825 27 E CB -0.214 nan 29.700 nan 0.000 1.312 27 E HN 0.249 nan 8.360 nan 0.000 0.452 28 N N 0.559 119.246 118.700 -0.021 0.000 2.417 28 N HA 0.115 4.855 4.740 0.000 0.000 0.272 28 N C 0.664 176.160 175.510 -0.022 0.000 1.304 28 N CA 0.826 53.868 53.050 -0.013 0.000 0.906 28 N CB -0.137 38.341 38.487 -0.014 0.000 1.135 28 N HN 0.719 nan 8.380 nan 0.000 0.483 29 I N 0.837 121.409 120.570 0.002 0.000 3.877 29 I HA 0.169 4.339 4.170 0.000 0.000 0.332 29 I C 0.464 176.577 176.117 -0.006 0.000 1.525 29 I CA -0.741 60.545 61.300 -0.022 0.000 1.146 29 I CB -0.684 37.215 38.000 -0.167 0.000 1.137 29 I HN 0.303 nan 8.210 nan 0.000 0.424 30 Y N 1.181 121.450 120.300 -0.051 0.000 2.723 30 Y HA -0.453 4.097 4.550 0.000 0.000 0.477 30 Y C 2.267 178.109 175.900 -0.097 0.000 1.069 30 Y CA 1.642 59.645 58.100 -0.162 0.000 2.962 30 Y CB -1.964 36.274 38.460 -0.370 0.000 1.086 30 Y HN 0.806 nan 8.280 nan 0.000 0.605 31 S N -0.733 114.753 115.700 -0.358 0.000 2.780 31 S HA 0.278 4.748 4.470 0.000 0.000 0.248 31 S C -0.477 174.061 174.600 -0.103 0.000 1.036 31 S CA 0.087 58.235 58.200 -0.087 0.000 1.061 31 S CB -0.204 62.954 63.200 -0.070 0.000 1.037 31 S HN 0.532 nan 8.310 nan 0.000 0.584 32 Y N 2.342 122.593 120.300 -0.081 0.000 2.623 32 Y HA 0.663 5.213 4.550 0.000 0.000 0.341 32 Y C -0.143 175.488 175.900 -0.448 0.000 1.292 32 Y CA -1.282 56.570 58.100 -0.414 0.000 1.840 32 Y CB -0.493 37.738 38.460 -0.380 0.000 1.865 32 Y HN 0.371 nan 8.280 nan 0.000 0.440 33 L N 1.259 122.374 121.223 -0.180 0.000 2.422 33 L HA 0.963 5.303 4.340 0.000 0.000 0.264 33 L C -0.994 175.861 176.870 -0.025 0.000 0.984 33 L CA -0.658 54.024 54.840 -0.263 0.000 0.819 33 L CB 1.787 43.277 42.059 -0.949 0.000 1.330 33 L HN 0.288 nan 8.230 nan 0.000 0.410 34 A N 3.095 125.848 122.820 -0.112 0.000 2.380 34 A HA 0.788 5.108 4.320 0.000 0.000 0.315 34 A C -2.107 175.234 177.584 -0.405 0.000 1.101 34 A CA -0.448 51.467 52.037 -0.202 0.000 0.771 34 A CB 0.859 19.732 19.000 -0.211 0.000 1.287 34 A HN 0.723 nan 8.150 nan 0.000 0.436 35 W N 0.299 121.492 121.300 -0.178 0.000 2.573 35 W HA 0.650 5.310 4.660 0.000 0.000 0.326 35 W C -1.070 175.274 176.519 -0.291 0.000 1.049 35 W CA 0.057 57.364 57.345 -0.063 0.000 1.220 35 W CB 1.370 30.852 29.460 0.037 0.000 1.373 35 W HN 0.604 nan 8.180 nan 0.000 0.507 36 Y N 1.240 121.803 120.300 0.440 0.000 2.468 36 Y HA 0.359 4.909 4.550 0.000 0.000 0.342 36 Y C 0.059 176.104 175.900 0.243 0.000 1.021 36 Y CA -1.304 56.970 58.100 0.291 0.000 1.079 36 Y CB 1.979 40.609 38.460 0.284 0.000 1.226 36 Y HN 0.309 nan 8.280 nan 0.000 0.460 37 Q N 2.721 122.624 119.800 0.172 0.000 2.312 37 Q HA 0.434 4.775 4.340 0.000 0.000 0.263 37 Q C -1.568 174.416 176.000 -0.026 0.000 0.995 37 Q CA -0.871 54.828 55.803 -0.174 0.000 0.853 37 Q CB 1.939 30.514 28.738 -0.272 0.000 1.300 37 Q HN 0.810 nan 8.270 nan 0.000 0.448 38 Q N 3.428 123.190 119.800 -0.064 0.000 2.274 38 Q HA 0.352 4.692 4.340 0.000 0.000 0.268 38 Q C -1.462 174.536 176.000 -0.005 0.000 1.015 38 Q CA -0.693 55.126 55.803 0.026 0.000 0.775 38 Q CB 1.509 30.328 28.738 0.136 0.000 1.256 38 Q HN 0.520 nan 8.270 nan 0.000 0.442 39 K N 2.237 122.639 120.400 0.005 0.000 2.098 39 K HA 0.214 4.534 4.320 0.000 0.000 0.258 39 K C -0.379 176.242 176.600 0.034 0.000 0.973 39 K CA -0.884 55.416 56.287 0.022 0.000 0.898 39 K CB 1.214 33.731 32.500 0.028 0.000 1.057 39 K HN 0.571 nan 8.250 nan 0.000 0.447 40 Q N 0.265 120.091 119.800 0.043 0.000 2.269 40 Q HA 0.062 4.402 4.340 0.000 0.000 0.300 40 Q C 0.790 176.808 176.000 0.029 0.000 1.070 40 Q CA 1.918 57.746 55.803 0.042 0.000 0.957 40 Q CB -0.136 28.629 28.738 0.045 0.000 1.131 40 Q HN 0.863 nan 8.270 nan 0.000 0.377 41 G N 3.044 111.859 108.800 0.024 0.000 2.179 41 G HA2 -0.299 3.661 3.960 0.000 0.000 0.260 41 G HA3 -0.299 3.661 3.960 0.000 0.000 0.260 41 G C -0.206 174.698 174.900 0.007 0.000 0.977 41 G CA 0.434 45.543 45.100 0.014 0.000 0.641 41 G HN 0.547 nan 8.290 nan 0.000 0.533 42 K N 0.593 120.998 120.400 0.009 0.000 2.208 42 K HA 0.647 4.967 4.320 0.000 0.000 0.247 42 K C 0.274 176.870 176.600 -0.006 0.000 0.953 42 K CA -0.488 55.801 56.287 0.003 0.000 0.837 42 K CB 1.526 34.031 32.500 0.009 0.000 1.131 42 K HN 0.099 nan 8.250 nan 0.000 0.431 43 S N 2.817 118.509 115.700 -0.013 0.000 2.560 43 S HA 0.095 4.565 4.470 0.000 0.000 0.284 43 S C -2.206 172.389 174.600 -0.009 0.000 1.327 43 S CA -0.888 57.297 58.200 -0.025 0.000 1.055 43 S CB -0.065 63.121 63.200 -0.024 0.000 0.868 43 S HN 0.356 nan 8.310 nan 0.000 0.506 44 P HA 0.175 nan 4.420 nan 0.000 0.269 44 P C -0.705 176.655 177.300 0.099 0.000 1.215 44 P CA -0.235 62.884 63.100 0.031 0.000 0.780 44 P CB 0.456 32.126 31.700 -0.050 0.000 0.898 45 Q N 2.553 122.452 119.800 0.164 0.000 2.356 45 Q HA 0.420 4.760 4.340 0.000 0.000 0.270 45 Q C -0.981 175.149 176.000 0.217 0.000 1.058 45 Q CA -1.145 54.752 55.803 0.155 0.000 0.802 45 Q CB 1.305 30.073 28.738 0.050 0.000 1.303 45 Q HN 0.478 nan 8.270 nan 0.000 0.444 46 L N 5.042 126.360 121.223 0.158 0.000 2.513 46 L HA 0.268 4.608 4.340 0.000 0.000 0.272 46 L C 0.106 176.894 176.870 -0.136 0.000 1.187 46 L CA 0.872 55.633 54.840 -0.132 0.000 0.895 46 L CB 0.162 42.168 42.059 -0.088 0.000 1.147 46 L HN 0.979 nan 8.230 nan 0.000 0.483 47 L N 4.610 125.714 121.223 -0.198 0.000 2.519 47 L HA 0.311 4.651 4.340 0.000 0.000 0.194 47 L C -0.227 176.602 176.870 -0.069 0.000 1.072 47 L CA 0.020 54.762 54.840 -0.164 0.000 0.845 47 L CB 0.293 42.219 42.059 -0.221 0.000 1.138 47 L HN 0.371 nan 8.230 nan 0.000 0.487 48 V N 0.039 119.943 119.914 -0.017 0.000 2.638 48 V HA 0.347 4.467 4.120 0.000 0.000 0.306 48 V C -1.203 174.903 176.094 0.019 0.000 1.052 48 V CA -0.723 61.601 62.300 0.040 0.000 0.885 48 V CB 1.668 33.606 31.823 0.192 0.000 0.999 48 V HN 0.227 nan 8.190 nan 0.000 0.424 49 Y N 1.311 121.555 120.300 -0.093 0.000 2.633 49 Y HA 0.558 5.108 4.550 0.000 0.000 0.339 49 Y C 0.662 176.577 175.900 0.024 0.000 1.045 49 Y CA -1.075 56.921 58.100 -0.173 0.000 1.098 49 Y CB 1.207 39.463 38.460 -0.340 0.000 1.296 49 Y HN 0.652 nan 8.280 nan 0.000 0.494 50 N N 0.653 119.566 118.700 0.355 0.000 2.693 50 N HA -0.353 4.387 4.740 0.000 0.000 0.249 50 N C 0.723 176.329 175.510 0.160 0.000 1.119 50 N CA 0.863 54.132 53.050 0.366 0.000 0.717 50 N CB -0.763 37.859 38.487 0.225 0.000 1.071 50 N HN 1.595 nan 8.380 nan 0.000 0.555 51 A N -1.009 121.896 122.820 0.141 0.000 2.125 51 A HA -0.311 4.009 4.320 0.000 0.000 0.226 51 A C 1.085 178.776 177.584 0.179 0.000 0.600 51 A CA 1.929 54.060 52.037 0.157 0.000 1.189 51 A CB -1.484 17.666 19.000 0.250 0.000 1.399 51 A HN 0.726 nan 8.150 nan 0.000 0.704 52 K N -1.132 119.309 120.400 0.069 0.000 2.517 52 K HA 0.339 4.659 4.320 0.000 0.000 0.210 52 K C -0.183 176.379 176.600 -0.064 0.000 1.166 52 K CA 0.689 57.000 56.287 0.040 0.000 1.030 52 K CB 0.500 33.030 32.500 0.050 0.000 0.974 52 K HN 0.335 nan 8.250 nan 0.000 0.585 53 T N 2.928 117.350 114.554 -0.219 0.000 2.749 53 T HA 0.312 4.662 4.350 0.000 0.000 0.295 53 T C 0.113 174.604 174.700 -0.349 0.000 0.936 53 T CA -0.500 61.378 62.100 -0.369 0.000 1.060 53 T CB 0.911 69.357 68.868 -0.704 0.000 0.904 53 T HN 0.111 nan 8.240 nan 0.000 0.500 54 L N 2.730 123.864 121.223 -0.149 0.000 2.456 54 L HA 0.412 4.752 4.340 0.000 0.000 0.272 54 L C 1.161 178.042 176.870 0.019 0.000 1.189 54 L CA -0.664 54.148 54.840 -0.048 0.000 0.846 54 L CB 0.204 42.268 42.059 0.009 0.000 1.111 54 L HN 0.711 nan 8.230 nan 0.000 0.475 55 A N 3.517 126.387 122.820 0.084 0.000 2.267 55 A HA 0.248 4.568 4.320 0.000 0.000 0.271 55 A C 0.045 177.680 177.584 0.085 0.000 1.131 55 A CA -0.529 51.606 52.037 0.163 0.000 0.818 55 A CB 0.196 19.250 19.000 0.090 0.000 1.118 55 A HN 0.725 nan 8.150 nan 0.000 0.501 56 E N -0.416 119.826 120.200 0.070 0.000 2.316 56 E HA 0.385 4.735 4.350 0.000 0.000 0.275 56 E C 0.835 177.452 176.600 0.028 0.000 1.029 56 E CA 0.656 57.083 56.400 0.045 0.000 0.871 56 E CB 0.609 30.329 29.700 0.034 0.000 1.022 56 E HN 1.340 nan 8.360 nan 0.000 0.418 57 G N 2.096 110.915 108.800 0.031 0.000 2.268 57 G HA2 -0.307 3.653 3.960 0.000 0.000 0.240 57 G HA3 -0.307 3.653 3.960 0.000 0.000 0.240 57 G C 0.436 175.359 174.900 0.038 0.000 1.010 57 G CA 0.017 45.135 45.100 0.030 0.000 0.618 57 G HN 0.444 nan 8.290 nan 0.000 0.516 58 V N 3.678 123.609 119.914 0.028 0.000 2.493 58 V HA 0.288 4.408 4.120 0.000 0.000 0.292 58 V C -0.939 175.223 176.094 0.114 0.000 1.016 58 V CA -0.448 61.867 62.300 0.025 0.000 1.097 58 V CB 0.674 32.473 31.823 -0.041 0.000 0.947 58 V HN 0.249 nan 8.190 nan 0.000 0.479 59 P HA -0.009 nan 4.420 nan 0.000 0.266 59 P C 0.980 178.401 177.300 0.203 0.000 1.186 59 P CA 0.317 63.541 63.100 0.207 0.000 0.767 59 P CB 0.444 32.302 31.700 0.263 0.000 0.820 60 S N 3.070 118.827 115.700 0.095 0.000 2.442 60 S HA -0.210 4.260 4.470 0.000 0.000 0.236 60 S C 1.581 176.195 174.600 0.024 0.000 1.007 60 S CA 0.863 59.096 58.200 0.056 0.000 0.965 60 S CB -0.683 62.530 63.200 0.022 0.000 0.773 60 S HN 0.573 nan 8.310 nan 0.000 0.504 61 R N 0.045 120.525 120.500 -0.034 0.000 2.189 61 R HA 0.109 4.449 4.340 0.000 0.000 0.223 61 R C -0.157 175.971 176.300 -0.288 0.000 1.092 61 R CA 0.370 56.360 56.100 -0.184 0.000 0.989 61 R CB -0.728 29.410 30.300 -0.271 0.000 0.876 61 R HN 0.411 nan 8.270 nan 0.000 0.457 62 F N 1.044 120.950 119.950 -0.074 0.000 2.418 62 F HA 0.295 4.822 4.527 0.000 0.000 0.341 62 F C 0.503 176.247 175.800 -0.093 0.000 1.120 62 F CA -0.043 57.896 58.000 -0.102 0.000 1.232 62 F CB 1.490 40.447 39.000 -0.071 0.000 1.175 62 F HN -0.083 nan 8.300 nan 0.000 0.569 63 S N 1.061 116.791 115.700 0.050 0.000 2.626 63 S HA 0.613 5.083 4.470 0.000 0.000 0.275 63 S C -0.428 174.154 174.600 -0.030 0.000 1.175 63 S CA -0.637 57.564 58.200 0.001 0.000 0.982 63 S CB 0.750 63.931 63.200 -0.033 0.000 1.093 63 S HN 0.980 nan 8.310 nan 0.000 0.472 64 G N 2.021 110.840 108.800 0.033 0.000 2.434 64 G HA2 0.773 4.733 3.960 0.000 0.000 0.330 64 G HA3 0.773 4.733 3.960 0.000 0.000 0.330 64 G C -0.660 174.320 174.900 0.133 0.000 1.155 64 G CA -0.377 44.793 45.100 0.117 0.000 0.917 64 G HN 1.348 nan 8.290 nan 0.000 0.493 65 S N -1.396 114.431 115.700 0.212 0.000 2.578 65 S HA 0.884 5.354 4.470 0.000 0.000 0.272 65 S C -0.288 174.443 174.600 0.219 0.000 1.145 65 S CA -0.038 58.258 58.200 0.160 0.000 0.835 65 S CB 1.500 64.743 63.200 0.071 0.000 1.104 65 S HN 2.582 nan 8.310 nan 0.000 0.458 66 G N 0.091 108.952 108.800 0.101 0.000 2.354 66 G HA2 0.465 4.425 3.960 0.000 0.000 0.582 66 G HA3 0.465 4.425 3.960 0.000 0.000 0.582 66 G C -0.961 173.830 174.900 -0.181 0.000 1.316 66 G CA -0.190 44.835 45.100 -0.125 0.000 0.995 66 G HN 1.659 nan 8.290 nan 0.000 0.573 67 S N -1.334 113.981 115.700 -0.642 0.000 2.606 67 S HA 0.706 5.176 4.470 0.000 0.000 0.290 67 S C 0.906 175.256 174.600 -0.416 0.000 1.103 67 S CA 1.222 59.232 58.200 -0.317 0.000 0.870 67 S CB 0.990 64.112 63.200 -0.129 0.000 1.077 67 S HN 2.882 nan 8.310 nan 0.000 0.448 68 G N 2.200 110.934 108.800 -0.110 0.000 5.229 68 G HA2 -0.373 3.587 3.960 0.000 0.000 0.250 68 G HA3 -0.373 3.587 3.960 0.000 0.000 0.250 68 G C 0.804 175.696 174.900 -0.013 0.000 1.380 68 G CA 1.802 46.865 45.100 -0.062 0.000 0.933 68 G HN 1.860 nan 8.290 nan 0.000 0.731 69 T N -3.969 110.457 114.554 -0.213 0.000 3.191 69 T HA 0.486 4.836 4.350 0.000 0.000 0.285 69 T C 0.272 174.839 174.700 -0.222 0.000 0.887 69 T CA 0.778 62.834 62.100 -0.074 0.000 0.881 69 T CB 0.871 69.718 68.868 -0.036 0.000 1.217 69 T HN 0.472 nan 8.240 nan 0.000 0.591 70 Q N 1.149 120.605 119.800 -0.572 0.000 2.368 70 Q HA 0.710 5.050 4.340 0.000 0.000 0.263 70 Q C -1.632 173.955 176.000 -0.688 0.000 1.009 70 Q CA -0.818 54.733 55.803 -0.421 0.000 0.818 70 Q CB 0.759 29.356 28.738 -0.235 0.000 1.239 70 Q HN 0.495 nan 8.270 nan 0.000 0.464 71 F N 0.084 120.100 119.950 0.110 0.000 2.577 71 F HA 0.716 5.243 4.527 0.000 0.000 0.318 71 F C 0.494 176.456 175.800 0.269 0.000 1.065 71 F CA -0.728 57.387 58.000 0.192 0.000 0.929 71 F CB 2.130 41.252 39.000 0.205 0.000 1.237 71 F HN 0.376 nan 8.300 nan 0.000 0.468 72 S N 1.480 117.447 115.700 0.444 0.000 2.618 72 S HA 0.837 5.307 4.470 0.000 0.000 0.277 72 S C -1.901 172.733 174.600 0.057 0.000 1.138 72 S CA -0.832 57.534 58.200 0.276 0.000 0.844 72 S CB 2.128 65.381 63.200 0.087 0.000 1.127 72 S HN 0.657 nan 8.310 nan 0.000 0.474 73 L N 0.981 121.959 121.223 -0.408 0.000 2.349 73 L HA 0.636 4.976 4.340 0.000 0.000 0.278 73 L C -0.715 175.897 176.870 -0.431 0.000 0.996 73 L CA -0.357 54.053 54.840 -0.715 0.000 0.825 73 L CB 1.400 42.460 42.059 -1.666 0.000 1.243 73 L HN 0.851 nan 8.230 nan 0.000 0.412 74 K N 5.567 125.800 120.400 -0.279 0.000 2.211 74 K HA 0.573 4.893 4.320 0.000 0.000 0.275 74 K C -1.127 175.308 176.600 -0.275 0.000 1.024 74 K CA -0.510 55.636 56.287 -0.234 0.000 0.887 74 K CB 0.913 33.321 32.500 -0.153 0.000 1.084 74 K HN 0.652 nan 8.250 nan 0.000 0.463 75 I N 3.799 124.158 120.570 -0.352 0.000 2.330 75 I HA 0.187 4.357 4.170 0.000 0.000 0.289 75 I C 0.039 175.931 176.117 -0.374 0.000 1.001 75 I CA -0.787 60.217 61.300 -0.493 0.000 1.193 75 I CB 1.249 38.866 38.000 -0.638 0.000 1.345 75 I HN 0.438 nan 8.210 nan 0.000 0.461 76 N N 3.941 122.437 118.700 -0.340 0.000 2.518 76 N HA 0.118 4.858 4.740 0.000 0.000 0.283 76 N C 0.030 175.405 175.510 -0.224 0.000 1.119 76 N CA 0.009 52.922 53.050 -0.227 0.000 0.983 76 N CB 1.520 39.905 38.487 -0.171 0.000 1.139 76 N HN 0.566 nan 8.380 nan 0.000 0.465 77 S N 0.973 116.580 115.700 -0.155 0.000 3.292 77 S HA -0.194 4.276 4.470 0.000 0.000 0.360 77 S C 0.460 174.974 174.600 -0.144 0.000 0.930 77 S CA 0.058 58.187 58.200 -0.118 0.000 1.317 77 S CB -1.319 61.828 63.200 -0.088 0.000 0.920 77 S HN 0.403 nan 8.310 nan 0.000 0.540 78 L N 1.440 122.559 121.223 -0.174 0.000 2.667 78 L HA -0.110 4.230 4.340 0.000 0.000 0.296 78 L C 0.975 177.807 176.870 -0.063 0.000 1.252 78 L CA 0.739 55.452 54.840 -0.212 0.000 0.891 78 L CB 0.215 42.120 42.059 -0.257 0.000 1.141 78 L HN 0.444 nan 8.230 nan 0.000 0.501 79 Q N 3.852 123.613 119.800 -0.064 0.000 2.351 79 Q HA 0.341 4.681 4.340 0.000 0.000 0.273 79 Q C -1.666 174.454 176.000 0.200 0.000 1.077 79 Q CA -2.148 53.691 55.803 0.060 0.000 0.843 79 Q CB 1.214 29.962 28.738 0.017 0.000 1.367 79 Q HN 0.191 nan 8.270 nan 0.000 0.449 80 P HA -0.222 nan 4.420 nan 0.000 0.216 80 P C 0.857 178.355 177.300 0.329 0.000 1.154 80 P CA 1.586 64.869 63.100 0.304 0.000 0.865 80 P CB 0.283 32.064 31.700 0.135 0.000 0.789 81 E N -0.698 119.620 120.200 0.196 0.000 2.478 81 E HA -0.145 4.205 4.350 0.000 0.000 0.198 81 E C 0.681 177.385 176.600 0.173 0.000 1.046 81 E CA 0.871 57.371 56.400 0.167 0.000 0.870 81 E CB -0.820 28.953 29.700 0.122 0.000 0.818 81 E HN 0.259 nan 8.360 nan 0.000 0.527 82 D N 0.443 120.909 120.400 0.111 0.000 2.289 82 D HA 0.026 4.666 4.640 0.000 0.000 0.207 82 D C -0.140 176.153 176.300 -0.011 0.000 0.966 82 D CA 0.181 54.204 54.000 0.038 0.000 0.868 82 D CB -0.200 40.465 40.800 -0.225 0.000 0.943 82 D HN 0.129 nan 8.370 nan 0.000 0.514 83 F N 0.808 120.859 119.950 0.168 0.000 2.541 83 F HA 0.414 4.941 4.527 0.000 0.000 0.378 83 F C 1.528 177.402 175.800 0.124 0.000 1.068 83 F CA 0.399 58.490 58.000 0.152 0.000 1.199 83 F CB 0.902 39.954 39.000 0.087 0.000 1.091 83 F HN -0.102 nan 8.300 nan 0.000 0.555 84 G N 1.180 110.137 108.800 0.263 0.000 2.392 84 G HA2 0.402 4.362 3.960 0.000 0.000 0.260 84 G HA3 0.402 4.362 3.960 0.000 0.000 0.260 84 G C -1.547 173.398 174.900 0.075 0.000 1.226 84 G CA -0.823 44.343 45.100 0.109 0.000 0.913 84 G HN 0.495 nan 8.290 nan 0.000 0.483 85 S N -0.882 114.767 115.700 -0.086 0.000 2.568 85 S HA 0.826 5.296 4.470 0.000 0.000 0.302 85 S C -1.625 172.767 174.600 -0.346 0.000 1.082 85 S CA -0.336 57.808 58.200 -0.094 0.000 1.009 85 S CB 1.547 64.701 63.200 -0.077 0.000 1.069 85 S HN 0.460 nan 8.310 nan 0.000 0.500 86 Y N 0.259 120.504 120.300 -0.092 0.000 2.536 86 Y HA 0.642 5.192 4.550 0.000 0.000 0.347 86 Y C -0.993 174.891 175.900 -0.026 0.000 1.000 86 Y CA -0.819 57.335 58.100 0.090 0.000 1.051 86 Y CB 1.422 39.965 38.460 0.138 0.000 1.259 86 Y HN 0.615 nan 8.280 nan 0.000 0.468 87 Y N 0.503 121.151 120.300 0.580 0.000 2.479 87 Y HA 0.509 5.059 4.550 0.000 0.000 0.338 87 Y C -0.392 175.768 175.900 0.434 0.000 1.055 87 Y CA -1.459 56.933 58.100 0.486 0.000 1.023 87 Y CB 1.532 40.252 38.460 0.433 0.000 1.287 87 Y HN 0.803 nan 8.280 nan 0.000 0.447 88 c N 1.465 120.178 118.600 0.188 0.000 2.365 88 c HA 0.868 5.438 4.570 0.000 0.000 0.349 88 c C -0.547 173.432 174.090 -0.186 0.000 1.191 88 c CA -0.550 55.505 56.329 -0.458 0.000 2.114 88 c CB 1.284 43.122 42.510 -1.120 0.000 2.367 88 c HN 0.921 nan 8.230 nan 0.000 0.530 89 Q N 0.945 120.556 119.800 -0.315 0.000 2.309 89 Q HA 0.285 4.626 4.340 0.000 0.000 0.273 89 Q C -1.367 174.493 176.000 -0.234 0.000 1.040 89 Q CA -0.288 55.276 55.803 -0.398 0.000 0.834 89 Q CB 1.571 29.852 28.738 -0.763 0.000 1.345 89 Q HN 1.056 nan 8.270 nan 0.000 0.414 90 H N 2.989 121.886 119.070 -0.289 0.000 2.683 90 H HA 0.089 4.645 4.556 0.000 0.000 0.339 90 H C -0.226 175.011 175.328 -0.151 0.000 1.081 90 H CA 0.840 56.754 56.048 -0.224 0.000 1.432 90 H CB 0.773 30.431 29.762 -0.172 0.000 1.462 90 H HN 0.923 nan 8.280 nan 0.000 0.557 91 H N 1.684 120.469 119.070 -0.474 0.000 3.255 91 H HA 0.089 4.645 4.556 0.000 0.000 0.256 91 H C 1.587 176.632 175.328 -0.472 0.000 1.049 91 H CA 0.565 56.371 56.048 -0.403 0.000 1.202 91 H CB -0.640 29.012 29.762 -0.182 0.000 1.497 91 H HN 0.515 nan 8.280 nan 0.000 0.503 92 Y N 1.803 121.606 120.300 -0.828 0.000 2.206 92 Y HA 0.420 4.970 4.550 0.000 0.000 0.292 92 Y C 1.591 177.195 175.900 -0.495 0.000 1.123 92 Y CA 0.197 57.874 58.100 -0.705 0.000 1.142 92 Y CB -0.666 36.959 38.460 -1.392 0.000 1.006 92 Y HN 0.527 nan 8.280 nan 0.000 0.518 93 G N -0.120 108.382 108.800 -0.497 0.000 2.552 93 G HA2 0.452 4.412 3.960 0.000 0.000 0.318 93 G HA3 0.452 4.412 3.960 0.000 0.000 0.318 93 G C -0.047 174.775 174.900 -0.129 0.000 1.240 93 G CA 0.138 45.130 45.100 -0.180 0.000 1.002 93 G HN 0.791 nan 8.290 nan 0.000 0.493 94 T N -0.436 114.105 114.554 -0.022 0.000 2.909 94 T HA 0.626 4.977 4.350 0.000 0.000 0.286 94 T C -2.406 172.339 174.700 0.074 0.000 1.002 94 T CA -1.070 61.033 62.100 0.006 0.000 1.074 94 T CB 1.376 70.240 68.868 -0.006 0.000 0.984 94 T HN 0.306 nan 8.240 nan 0.000 0.495 95 P HA 0.474 nan 4.420 nan 0.000 0.282 95 P C -0.728 176.604 177.300 0.053 0.000 1.259 95 P CA -0.916 62.211 63.100 0.044 0.000 0.826 95 P CB 0.514 32.239 31.700 0.042 0.000 1.064 96 L N 1.156 122.361 121.223 -0.031 0.000 2.796 96 L HA 0.181 4.521 4.340 0.000 0.000 0.235 96 L C 0.321 177.095 176.870 -0.159 0.000 1.344 96 L CA 0.294 55.058 54.840 -0.127 0.000 1.245 96 L CB -1.245 40.718 42.059 -0.159 0.000 1.556 96 L HN 0.338 nan 8.230 nan 0.000 0.423 97 T N -0.099 114.424 114.554 -0.053 0.000 2.926 97 T HA 0.232 4.582 4.350 0.000 0.000 0.307 97 T C 0.030 174.645 174.700 -0.142 0.000 1.059 97 T CA 0.191 62.283 62.100 -0.013 0.000 1.122 97 T CB 0.407 69.303 68.868 0.046 0.000 0.972 97 T HN -0.048 nan 8.240 nan 0.000 0.545 98 F N 0.749 120.706 119.950 0.011 0.000 2.397 98 F HA 0.533 5.060 4.527 0.000 0.000 0.331 98 F C 1.317 177.163 175.800 0.076 0.000 1.090 98 F CA -0.631 57.387 58.000 0.031 0.000 1.065 98 F CB 0.901 39.894 39.000 -0.012 0.000 1.184 98 F HN 0.687 nan 8.300 nan 0.000 0.499 99 G N 0.565 109.529 108.800 0.273 0.000 2.664 99 G HA2 0.335 4.295 3.960 0.000 0.000 0.242 99 G HA3 0.335 4.295 3.960 0.000 0.000 0.242 99 G C 0.665 175.777 174.900 0.353 0.000 1.225 99 G CA -0.049 45.201 45.100 0.250 0.000 0.849 99 G HN 0.914 nan 8.290 nan 0.000 0.581 100 A N -0.304 122.669 122.820 0.254 0.000 2.168 100 A HA 0.523 4.843 4.320 0.000 0.000 0.215 100 A C 1.478 179.213 177.584 0.253 0.000 1.152 100 A CA 1.458 53.642 52.037 0.245 0.000 0.716 100 A CB -0.787 18.306 19.000 0.155 0.000 0.794 100 A HN 2.569 nan 8.150 nan 0.000 0.465 101 G N -2.610 106.279 108.800 0.147 0.000 2.674 101 G HA2 0.176 4.136 3.960 0.000 0.000 0.686 101 G HA3 0.176 4.136 3.960 0.000 0.000 0.686 101 G C -0.582 174.238 174.900 -0.133 0.000 1.195 101 G CA -0.378 44.534 45.100 -0.313 0.000 0.776 101 G HN 0.572 nan 8.290 nan 0.000 0.654 102 T N 2.119 116.590 114.554 -0.137 0.000 2.840 102 T HA 0.507 4.857 4.350 0.000 0.000 0.287 102 T C 0.195 174.922 174.700 0.045 0.000 0.991 102 T CA -0.578 61.536 62.100 0.023 0.000 0.964 102 T CB 1.533 70.466 68.868 0.108 0.000 0.954 102 T HN 0.644 nan 8.240 nan 0.000 0.438 103 K N 3.042 123.475 120.400 0.055 0.000 2.234 103 K HA 0.465 4.785 4.320 0.000 0.000 0.282 103 K C -1.025 175.672 176.600 0.160 0.000 1.039 103 K CA -0.746 55.602 56.287 0.100 0.000 0.928 103 K CB 0.575 33.126 32.500 0.085 0.000 1.039 103 K HN 0.286 nan 8.250 nan 0.000 0.470 104 L N 4.320 125.683 121.223 0.234 0.000 2.319 104 L HA 0.368 4.708 4.340 0.000 0.000 0.281 104 L C -1.019 176.109 176.870 0.431 0.000 1.005 104 L CA 0.076 55.089 54.840 0.288 0.000 0.828 104 L CB 1.363 43.578 42.059 0.260 0.000 1.227 104 L HN 0.672 nan 8.230 nan 0.000 0.415 105 E N 3.638 124.076 120.200 0.398 0.000 2.320 105 E HA 0.490 4.840 4.350 0.000 0.000 0.264 105 E C -1.255 175.416 176.600 0.118 0.000 0.923 105 E CA -0.989 55.593 56.400 0.302 0.000 0.796 105 E CB 2.505 32.348 29.700 0.239 0.000 1.262 105 E HN 0.516 nan 8.360 nan 0.000 0.428 106 L N 1.837 122.880 121.223 -0.300 0.000 2.334 106 L HA 0.345 4.685 4.340 0.000 0.000 0.277 106 L C -0.429 176.298 176.870 -0.239 0.000 1.075 106 L CA -0.283 54.164 54.840 -0.655 0.000 0.804 106 L CB 0.793 42.310 42.059 -0.902 0.000 1.174 106 L HN 0.359 nan 8.230 nan 0.000 0.438 107 K N 3.375 123.652 120.400 -0.206 0.000 2.098 107 K HA 0.630 4.950 4.320 0.000 0.000 0.258 107 K C -0.807 175.588 176.600 -0.341 0.000 0.973 107 K CA -0.653 55.526 56.287 -0.180 0.000 0.898 107 K CB 1.729 34.205 32.500 -0.040 0.000 1.057 107 K HN 0.530 nan 8.250 nan 0.000 0.447 108 R N -0.551 119.602 120.500 -0.578 0.000 2.781 108 R HA 0.690 5.030 4.340 0.000 0.000 0.268 108 R C -1.416 174.640 176.300 -0.407 0.000 1.047 108 R CA -1.117 54.690 56.100 -0.489 0.000 0.925 108 R CB 0.782 30.753 30.300 -0.548 0.000 1.246 108 R HN 0.556 nan 8.270 nan 0.000 0.456 109 A N 0.869 123.571 122.820 -0.197 0.000 2.351 109 A HA 0.288 4.608 4.320 0.000 0.000 0.257 109 A C -0.614 177.025 177.584 0.091 0.000 1.087 109 A CA -0.454 51.564 52.037 -0.032 0.000 0.798 109 A CB 0.019 19.019 19.000 0.001 0.000 1.033 109 A HN 0.689 nan 8.150 nan 0.000 0.488 110 D N 0.410 120.958 120.400 0.247 0.000 2.506 110 D HA 0.379 5.019 4.640 0.000 0.000 0.234 110 D C 0.158 176.631 176.300 0.289 0.000 1.143 110 D CA 1.575 55.795 54.000 0.367 0.000 0.871 110 D CB 0.678 41.627 40.800 0.248 0.000 1.190 110 D HN 0.753 nan 8.370 nan 0.000 0.459 111 A N 0.878 123.924 122.820 0.376 0.000 2.486 111 A HA 0.682 5.002 4.320 0.000 0.000 0.300 111 A C -0.513 177.227 177.584 0.261 0.000 1.048 111 A CA -0.660 51.537 52.037 0.267 0.000 0.696 111 A CB 1.613 20.746 19.000 0.221 0.000 1.278 111 A HN 0.551 nan 8.150 nan 0.000 0.405 112 A N 3.078 125.998 122.820 0.168 0.000 2.371 112 A HA 0.730 5.050 4.320 0.000 0.000 0.257 112 A C -2.299 175.313 177.584 0.047 0.000 1.089 112 A CA -1.309 50.779 52.037 0.086 0.000 0.794 112 A CB -0.279 18.769 19.000 0.080 0.000 1.029 112 A HN 0.595 nan 8.150 nan 0.000 0.488 113 P HA 0.225 nan 4.420 nan 0.000 0.278 113 P C -0.569 176.747 177.300 0.026 0.000 1.238 113 P CA -0.033 63.082 63.100 0.024 0.000 0.794 113 P CB 0.770 32.369 31.700 -0.168 0.000 0.955 114 T N 2.043 116.640 114.554 0.071 0.000 2.729 114 T HA 0.268 4.618 4.350 0.000 0.000 0.296 114 T C 0.244 174.980 174.700 0.061 0.000 0.928 114 T CA -0.232 61.901 62.100 0.056 0.000 1.045 114 T CB 0.173 69.083 68.868 0.070 0.000 0.902 114 T HN 0.103 nan 8.240 nan 0.000 0.500 115 V N 3.814 123.739 119.914 0.018 0.000 2.398 115 V HA 0.535 4.655 4.120 0.000 0.000 0.286 115 V C 0.029 176.115 176.094 -0.013 0.000 1.026 115 V CA -0.571 61.727 62.300 -0.003 0.000 0.868 115 V CB 1.768 33.547 31.823 -0.073 0.000 0.982 115 V HN 0.940 nan 8.190 nan 0.000 0.443 116 S N 5.141 120.847 115.700 0.009 0.000 2.557 116 S HA 0.639 5.109 4.470 0.000 0.000 0.291 116 S C -0.623 173.778 174.600 -0.331 0.000 1.116 116 S CA -0.395 57.712 58.200 -0.155 0.000 0.992 116 S CB 1.877 65.033 63.200 -0.074 0.000 1.028 116 S HN 0.661 nan 8.310 nan 0.000 0.484 117 I N 3.374 123.670 120.570 -0.456 0.000 2.377 117 I HA 0.595 4.765 4.170 0.000 0.000 0.293 117 I C -1.736 173.995 176.117 -0.644 0.000 0.987 117 I CA -0.878 60.231 61.300 -0.317 0.000 1.185 117 I CB 0.540 38.546 38.000 0.010 0.000 1.341 117 I HN 0.511 nan 8.210 nan 0.000 0.455 118 F N 7.366 127.278 119.950 -0.063 0.000 2.520 118 F HA 0.599 5.126 4.527 0.000 0.000 0.322 118 F C -2.291 173.328 175.800 -0.302 0.000 1.103 118 F CA -2.581 55.303 58.000 -0.193 0.000 0.926 118 F CB 1.043 39.939 39.000 -0.173 0.000 1.154 118 F HN 0.272 nan 8.300 nan 0.000 0.453 119 P HA 0.262 nan 4.420 nan 0.000 0.276 119 P C -2.656 174.447 177.300 -0.328 0.000 1.252 119 P CA -1.651 61.038 63.100 -0.685 0.000 0.802 119 P CB 0.003 31.096 31.700 -1.012 0.000 1.035 120 P HA -0.044 nan 4.420 nan 0.000 0.260 120 P C 0.187 177.338 177.300 -0.248 0.000 1.172 120 P CA 0.574 63.436 63.100 -0.398 0.000 0.760 120 P CB -0.161 31.099 31.700 -0.732 0.000 0.773 121 S N 1.761 117.357 115.700 -0.173 0.000 2.568 121 S HA 0.020 4.490 4.470 0.000 0.000 0.282 121 S C 1.551 176.094 174.600 -0.095 0.000 1.338 121 S CA 0.246 58.378 58.200 -0.113 0.000 1.045 121 S CB 0.385 63.528 63.200 -0.095 0.000 0.873 121 S HN 0.489 nan 8.310 nan 0.000 0.516 122 S N 1.604 117.270 115.700 -0.057 0.000 2.442 122 S HA -0.149 4.321 4.470 0.000 0.000 0.236 122 S C 1.257 175.837 174.600 -0.034 0.000 1.007 122 S CA 1.089 59.270 58.200 -0.032 0.000 0.965 122 S CB -0.635 62.557 63.200 -0.014 0.000 0.773 122 S HN 0.846 nan 8.310 nan 0.000 0.504 123 E N 1.232 121.406 120.200 -0.043 0.000 2.072 123 E HA -0.101 4.249 4.350 0.000 0.000 0.190 123 E C 2.281 178.854 176.600 -0.045 0.000 0.982 123 E CA 1.140 57.517 56.400 -0.038 0.000 0.803 123 E CB -0.266 29.412 29.700 -0.038 0.000 0.755 123 E HN 0.752 nan 8.360 nan 0.000 0.453 124 Q N 0.709 120.471 119.800 -0.064 0.000 2.167 124 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 124 Q C 2.068 178.027 176.000 -0.068 0.000 0.970 124 Q CA 0.888 56.649 55.803 -0.071 0.000 0.855 124 Q CB -0.023 28.656 28.738 -0.098 0.000 0.911 124 Q HN 0.288 nan 8.270 nan 0.000 0.438 125 L N 0.744 121.925 121.223 -0.070 0.000 2.127 125 L HA -0.190 4.150 4.340 0.000 0.000 0.211 125 L C 2.639 179.496 176.870 -0.021 0.000 1.089 125 L CA 1.749 56.562 54.840 -0.045 0.000 0.757 125 L CB -0.832 41.215 42.059 -0.020 0.000 0.899 125 L HN 0.432 nan 8.230 nan 0.000 0.434 126 T N -4.209 110.332 114.554 -0.021 0.000 3.051 126 T HA -0.114 4.236 4.350 0.000 0.000 0.269 126 T C 1.757 176.448 174.700 -0.015 0.000 1.127 126 T CA 0.950 63.042 62.100 -0.013 0.000 1.107 126 T CB -0.301 68.560 68.868 -0.012 0.000 0.898 126 T HN 0.394 nan 8.240 nan 0.000 0.517 127 S N 0.185 115.871 115.700 -0.023 0.000 2.575 127 S HA 0.435 4.905 4.470 0.000 0.000 0.215 127 S C 1.886 176.474 174.600 -0.021 0.000 0.966 127 S CA 0.425 58.611 58.200 -0.023 0.000 0.911 127 S CB -0.796 62.386 63.200 -0.030 0.000 0.780 127 S HN 1.160 nan 8.310 nan 0.000 0.514 128 G N -0.283 108.507 108.800 -0.017 0.000 2.179 128 G HA2 -0.111 3.849 3.960 0.000 0.000 0.260 128 G HA3 -0.111 3.849 3.960 0.000 0.000 0.260 128 G C 0.367 175.256 174.900 -0.018 0.000 0.977 128 G CA -0.065 45.029 45.100 -0.011 0.000 0.641 128 G HN 1.239 nan 8.290 nan 0.000 0.533 129 G N -0.998 107.780 108.800 -0.037 0.000 2.473 129 G HA2 0.906 4.866 3.960 0.000 0.000 0.321 129 G HA3 0.906 4.866 3.960 0.000 0.000 0.321 129 G C -0.543 174.299 174.900 -0.097 0.000 1.200 129 G CA -0.033 45.034 45.100 -0.056 0.000 0.963 129 G HN 1.663 nan 8.290 nan 0.000 0.483 130 A N 0.506 123.246 122.820 -0.134 0.000 2.442 130 A HA 0.723 5.044 4.320 0.000 0.000 0.284 130 A C -0.482 176.946 177.584 -0.261 0.000 1.058 130 A CA -0.475 51.413 52.037 -0.250 0.000 0.738 130 A CB 1.490 20.282 19.000 -0.347 0.000 1.242 130 A HN 0.756 nan 8.150 nan 0.000 0.421 131 S N 1.209 116.753 115.700 -0.260 0.000 2.498 131 S HA 0.535 5.005 4.470 0.000 0.000 0.317 131 S C -0.247 174.211 174.600 -0.237 0.000 1.090 131 S CA -0.458 57.606 58.200 -0.226 0.000 1.089 131 S CB 1.280 64.386 63.200 -0.157 0.000 0.997 131 S HN 0.719 nan 8.310 nan 0.000 0.470 132 V N 4.308 124.069 119.914 -0.255 0.000 2.364 132 V HA 0.478 4.598 4.120 0.000 0.000 0.272 132 V C 0.038 176.128 176.094 -0.008 0.000 1.036 132 V CA -0.606 61.616 62.300 -0.131 0.000 0.880 132 V CB 0.887 32.626 31.823 -0.140 0.000 0.991 132 V HN 0.609 nan 8.190 nan 0.000 0.460 133 V N 3.627 123.613 119.914 0.121 0.000 2.769 133 V HA 0.670 4.790 4.120 0.000 0.000 0.312 133 V C -0.233 175.942 176.094 0.135 0.000 1.058 133 V CA -0.508 61.828 62.300 0.061 0.000 0.952 133 V CB 2.045 33.760 31.823 -0.180 0.000 1.019 133 V HN 1.043 nan 8.190 nan 0.000 0.445 134 c N 4.449 123.028 118.600 -0.035 0.000 2.832 134 c HA 0.647 5.217 4.570 0.000 0.000 0.383 134 c C -1.515 172.505 174.090 -0.117 0.000 1.046 134 c CA -0.668 55.607 56.329 -0.090 0.000 1.242 134 c CB 0.024 42.476 42.510 -0.097 0.000 1.693 134 c HN 0.631 nan 8.230 nan 0.000 0.497 135 F N 5.498 125.534 119.950 0.144 0.000 2.420 135 F HA 0.699 5.226 4.527 0.000 0.000 0.342 135 F C 0.077 175.899 175.800 0.037 0.000 1.113 135 F CA -0.967 57.099 58.000 0.111 0.000 1.059 135 F CB 1.457 40.566 39.000 0.183 0.000 1.128 135 F HN 0.350 nan 8.300 nan 0.000 0.475 136 L N 4.100 125.458 121.223 0.225 0.000 2.337 136 L HA 0.366 4.706 4.340 0.000 0.000 0.269 136 L C -0.451 176.593 176.870 0.290 0.000 1.018 136 L CA -0.024 54.876 54.840 0.101 0.000 0.876 136 L CB 0.467 42.455 42.059 -0.119 0.000 1.236 136 L HN 0.529 nan 8.230 nan 0.000 0.436 137 N N 2.248 121.098 118.700 0.251 0.000 2.430 137 N HA 0.355 5.095 4.740 0.000 0.000 0.292 137 N C -0.576 175.077 175.510 0.238 0.000 1.051 137 N CA -0.865 52.323 53.050 0.229 0.000 0.917 137 N CB 0.766 39.329 38.487 0.126 0.000 1.164 137 N HN 0.484 nan 8.380 nan 0.000 0.484 138 N N 0.932 119.722 118.700 0.150 0.000 2.671 138 N HA -0.203 4.537 4.740 0.000 0.000 0.261 138 N C -1.585 174.020 175.510 0.158 0.000 1.053 138 N CA 0.712 53.808 53.050 0.076 0.000 0.732 138 N CB -1.325 37.193 38.487 0.052 0.000 0.887 138 N HN 0.404 nan 8.380 nan 0.000 0.546 139 F N -1.834 118.182 119.950 0.111 0.000 2.579 139 F HA 0.849 5.376 4.527 0.000 0.000 0.324 139 F C -0.455 175.513 175.800 0.281 0.000 1.058 139 F CA -1.476 56.566 58.000 0.070 0.000 0.944 139 F CB 1.434 40.319 39.000 -0.192 0.000 1.245 139 F HN 0.033 nan 8.300 nan 0.000 0.477 140 Y N 2.601 123.131 120.300 0.385 0.000 2.436 140 Y HA 0.503 5.053 4.550 0.000 0.000 0.327 140 Y C -2.957 173.237 175.900 0.489 0.000 1.138 140 Y CA -2.107 56.216 58.100 0.372 0.000 1.042 140 Y CB 2.523 41.113 38.460 0.217 0.000 1.302 140 Y HN 0.528 nan 8.280 nan 0.000 0.439 141 P HA 0.193 nan 4.420 nan 0.000 0.293 141 P C -0.021 177.244 177.300 -0.059 0.000 1.304 141 P CA -0.189 62.479 63.100 -0.719 0.000 0.767 141 P CB 1.586 32.875 31.700 -0.685 0.000 1.247 142 K N -0.621 119.517 120.400 -0.437 0.000 2.026 142 K HA -0.114 4.206 4.320 0.000 0.000 0.208 142 K C -0.174 176.502 176.600 0.126 0.000 1.048 142 K CA 1.378 57.460 56.287 -0.341 0.000 0.929 142 K CB -0.791 31.161 32.500 -0.913 0.000 0.713 142 K HN 0.514 nan 8.250 nan 0.000 0.439 143 D N 0.710 121.085 120.400 -0.042 0.000 2.472 143 D HA 0.112 4.752 4.640 0.000 0.000 0.248 143 D C -0.264 176.149 176.300 0.189 0.000 1.174 143 D CA 0.655 54.660 54.000 0.009 0.000 0.883 143 D CB 0.680 41.434 40.800 -0.076 0.000 1.149 143 D HN 0.150 nan 8.370 nan 0.000 0.488 144 I N 1.524 122.241 120.570 0.244 0.000 3.004 144 I HA 0.337 4.508 4.170 0.000 0.000 0.305 144 I C -1.685 174.532 176.117 0.166 0.000 1.312 144 I CA -0.841 60.576 61.300 0.194 0.000 0.992 144 I CB 1.971 39.942 38.000 -0.049 0.000 1.282 144 I HN 0.194 nan 8.210 nan 0.000 0.449 145 N N 3.913 122.652 118.700 0.065 0.000 2.352 145 N HA 0.440 5.180 4.740 0.000 0.000 0.291 145 N C -1.688 173.808 175.510 -0.023 0.000 1.040 145 N CA -0.256 52.827 53.050 0.055 0.000 0.864 145 N CB 2.953 41.465 38.487 0.043 0.000 1.440 145 N HN 0.299 nan 8.380 nan 0.000 0.483 146 V N 2.245 122.143 119.914 -0.025 0.000 2.459 146 V HA 0.420 4.540 4.120 0.000 0.000 0.295 146 V C -0.376 175.671 176.094 -0.077 0.000 1.029 146 V CA -0.551 61.678 62.300 -0.119 0.000 0.874 146 V CB 1.440 33.144 31.823 -0.198 0.000 0.985 146 V HN 0.534 nan 8.190 nan 0.000 0.438 147 K N 5.411 125.729 120.400 -0.136 0.000 2.244 147 K HA 0.452 4.772 4.320 0.000 0.000 0.260 147 K C -1.566 174.957 176.600 -0.130 0.000 0.951 147 K CA -0.565 55.687 56.287 -0.059 0.000 0.826 147 K CB 1.205 33.678 32.500 -0.044 0.000 1.108 147 K HN 0.700 nan 8.250 nan 0.000 0.433 148 W N 3.051 124.344 121.300 -0.011 0.000 2.512 148 W HA 0.427 5.087 4.660 0.000 0.000 0.335 148 W C -0.168 176.333 176.519 -0.030 0.000 1.088 148 W CA -0.463 56.877 57.345 -0.007 0.000 1.236 148 W CB 1.501 30.972 29.460 0.018 0.000 1.307 148 W HN 0.241 nan 8.180 nan 0.000 0.567 149 K N 3.317 123.854 120.400 0.229 0.000 2.469 149 K HA 0.621 4.942 4.320 0.000 0.000 0.254 149 K C -1.331 175.250 176.600 -0.032 0.000 0.939 149 K CA -0.989 55.328 56.287 0.051 0.000 0.812 149 K CB 2.448 34.928 32.500 -0.034 0.000 1.301 149 K HN 0.369 nan 8.250 nan 0.000 0.433 150 I N 2.406 122.867 120.570 -0.181 0.000 2.503 150 I HA 0.114 4.284 4.170 0.000 0.000 0.282 150 I C -0.707 175.150 176.117 -0.433 0.000 1.059 150 I CA -0.449 60.594 61.300 -0.430 0.000 1.081 150 I CB 1.655 39.393 38.000 -0.437 0.000 1.210 150 I HN 0.636 nan 8.210 nan 0.000 0.450 151 D N 4.662 124.820 120.400 -0.403 0.000 2.911 151 D HA -0.199 4.441 4.640 0.000 0.000 0.227 151 D C 1.094 177.286 176.300 -0.181 0.000 1.164 151 D CA 1.919 55.766 54.000 -0.255 0.000 0.782 151 D CB -0.978 39.701 40.800 -0.203 0.000 1.094 151 D HN 1.171 nan 8.370 nan 0.000 0.425 152 G N -1.114 107.583 108.800 -0.172 0.000 2.142 152 G HA2 -0.221 3.739 3.960 0.000 0.000 0.225 152 G HA3 -0.221 3.739 3.960 0.000 0.000 0.225 152 G C 0.073 174.913 174.900 -0.099 0.000 1.015 152 G CA 0.301 45.331 45.100 -0.116 0.000 0.716 152 G HN 0.572 nan 8.290 nan 0.000 0.508 153 S N 0.201 115.828 115.700 -0.121 0.000 2.640 153 S HA 0.480 4.950 4.470 0.000 0.000 0.320 153 S C 0.024 174.588 174.600 -0.060 0.000 1.097 153 S CA -0.657 57.486 58.200 -0.094 0.000 1.092 153 S CB 2.048 65.172 63.200 -0.126 0.000 0.988 153 S HN 0.486 nan 8.310 nan 0.000 0.470 154 E N 1.990 122.176 120.200 -0.023 0.000 2.442 154 E HA 0.084 4.434 4.350 0.000 0.000 0.262 154 E C -0.043 176.574 176.600 0.029 0.000 1.004 154 E CA 0.098 56.511 56.400 0.021 0.000 0.928 154 E CB 0.469 30.183 29.700 0.023 0.000 0.937 154 E HN 0.445 nan 8.360 nan 0.000 0.446 155 R N 2.888 123.436 120.500 0.079 0.000 2.514 155 R HA 0.116 4.456 4.340 0.000 0.000 0.296 155 R C 0.238 176.590 176.300 0.087 0.000 1.012 155 R CA -0.255 55.881 56.100 0.061 0.000 0.897 155 R CB 1.024 31.347 30.300 0.039 0.000 1.184 155 R HN 0.542 nan 8.270 nan 0.000 0.440 156 Q N 1.897 121.732 119.800 0.059 0.000 2.200 156 Q HA 0.058 4.398 4.340 0.000 0.000 0.197 156 Q C 0.074 176.097 176.000 0.039 0.000 0.953 156 Q CA 0.269 56.111 55.803 0.065 0.000 0.851 156 Q CB 0.003 28.773 28.738 0.054 0.000 0.938 156 Q HN 0.597 nan 8.270 nan 0.000 0.488 157 N N 0.552 119.264 118.700 0.021 0.000 2.454 157 N HA -0.021 4.720 4.740 0.000 0.000 0.260 157 N C 0.468 175.964 175.510 -0.023 0.000 1.218 157 N CA 1.445 54.499 53.050 0.006 0.000 0.904 157 N CB 0.549 39.041 38.487 0.009 0.000 1.065 157 N HN 0.448 nan 8.380 nan 0.000 0.462 158 G N 2.090 110.873 108.800 -0.029 0.000 2.141 158 G HA2 -0.220 3.740 3.960 0.000 0.000 0.231 158 G HA3 -0.220 3.740 3.960 0.000 0.000 0.231 158 G C -0.299 174.539 174.900 -0.104 0.000 0.984 158 G CA 0.123 45.185 45.100 -0.062 0.000 0.660 158 G HN 0.543 nan 8.290 nan 0.000 0.525 159 V N 1.761 121.635 119.914 -0.067 0.000 2.350 159 V HA 0.665 4.785 4.120 0.000 0.000 0.276 159 V C 0.558 176.658 176.094 0.010 0.000 1.028 159 V CA -0.531 61.733 62.300 -0.059 0.000 0.860 159 V CB 1.528 33.371 31.823 0.034 0.000 0.990 159 V HN 0.302 nan 8.190 nan 0.000 0.453 160 L N 5.288 126.514 121.223 0.006 0.000 2.341 160 L HA 0.597 4.937 4.340 0.000 0.000 0.278 160 L C -0.279 176.622 176.870 0.052 0.000 1.005 160 L CA -0.366 54.497 54.840 0.038 0.000 0.818 160 L CB 1.906 43.978 42.059 0.021 0.000 1.259 160 L HN 0.648 nan 8.230 nan 0.000 0.418 161 N N 1.028 119.766 118.700 0.064 0.000 2.240 161 N HA 0.573 5.313 4.740 0.000 0.000 0.302 161 N C -1.358 174.153 175.510 0.000 0.000 1.106 161 N CA -0.480 52.557 53.050 -0.020 0.000 0.778 161 N CB 2.386 40.838 38.487 -0.058 0.000 1.431 161 N HN 0.396 nan 8.380 nan 0.000 0.479 162 S N 1.195 116.823 115.700 -0.120 0.000 2.614 162 S HA 0.417 4.887 4.470 0.000 0.000 0.275 162 S C -1.814 172.791 174.600 0.008 0.000 1.161 162 S CA -0.648 57.590 58.200 0.062 0.000 0.969 162 S CB 0.727 63.982 63.200 0.092 0.000 1.059 162 S HN 0.470 nan 8.310 nan 0.000 0.482 163 W N 3.569 124.959 121.300 0.149 0.000 2.551 163 W HA 0.354 5.014 4.660 0.000 0.000 0.330 163 W C 0.663 177.268 176.519 0.143 0.000 1.063 163 W CA -0.650 56.798 57.345 0.172 0.000 1.222 163 W CB 1.857 31.418 29.460 0.167 0.000 1.349 163 W HN 0.772 nan 8.180 nan 0.000 0.536 164 T N -0.851 113.914 114.554 0.351 0.000 2.849 164 T HA 0.150 4.500 4.350 0.000 0.000 0.284 164 T C 0.195 175.044 174.700 0.248 0.000 1.004 164 T CA -0.698 61.531 62.100 0.215 0.000 1.021 164 T CB 1.412 70.341 68.868 0.103 0.000 1.013 164 T HN 0.220 nan 8.240 nan 0.000 0.527 165 D N 0.740 121.225 120.400 0.142 0.000 2.361 165 D HA 0.052 4.692 4.640 0.000 0.000 0.239 165 D C 0.470 176.727 176.300 -0.071 0.000 1.200 165 D CA -0.102 53.960 54.000 0.103 0.000 0.915 165 D CB 0.473 41.314 40.800 0.068 0.000 1.170 165 D HN 0.704 nan 8.370 nan 0.000 0.444 166 Q N 0.794 120.466 119.800 -0.214 0.000 2.315 166 Q HA -0.067 4.274 4.340 0.000 0.000 0.289 166 Q C -0.694 175.103 176.000 -0.338 0.000 1.044 166 Q CA 0.046 55.484 55.803 -0.607 0.000 0.920 166 Q CB 0.478 28.938 28.738 -0.463 0.000 1.214 166 Q HN 0.266 nan 8.270 nan 0.000 0.392 167 D N 1.244 121.425 120.400 -0.365 0.000 2.417 167 D HA -0.027 4.613 4.640 0.000 0.000 0.250 167 D C 0.771 176.973 176.300 -0.165 0.000 1.166 167 D CA 0.504 54.379 54.000 -0.208 0.000 0.881 167 D CB 0.830 41.522 40.800 -0.181 0.000 1.164 167 D HN 0.612 nan 8.370 nan 0.000 0.467 168 S N 3.132 118.769 115.700 -0.105 0.000 2.474 168 S HA -0.123 4.347 4.470 0.000 0.000 0.235 168 S C 1.314 175.872 174.600 -0.071 0.000 0.997 168 S CA 0.640 58.796 58.200 -0.074 0.000 0.949 168 S CB 0.032 63.212 63.200 -0.034 0.000 0.766 168 S HN 0.488 nan 8.310 nan 0.000 0.517 169 K N 1.146 121.500 120.400 -0.075 0.000 2.214 169 K HA 0.064 4.385 4.320 0.000 0.000 0.201 169 K C 1.056 177.607 176.600 -0.082 0.000 1.049 169 K CA 1.152 57.401 56.287 -0.065 0.000 0.978 169 K CB -0.021 32.450 32.500 -0.050 0.000 0.842 169 K HN 0.537 nan 8.250 nan 0.000 0.474 170 D N -1.214 119.127 120.400 -0.098 0.000 2.469 170 D HA 0.094 4.735 4.640 0.000 0.000 0.213 170 D C -0.011 176.204 176.300 -0.142 0.000 1.135 170 D CA -0.067 53.872 54.000 -0.103 0.000 0.834 170 D CB 0.697 41.454 40.800 -0.072 0.000 1.009 170 D HN -0.107 nan 8.370 nan 0.000 0.507 171 S N -0.977 114.612 115.700 -0.185 0.000 3.127 171 S HA -0.203 4.267 4.470 0.000 0.000 0.281 171 S C 0.750 175.219 174.600 -0.219 0.000 1.293 171 S CA 1.211 59.266 58.200 -0.242 0.000 1.156 171 S CB -2.455 60.580 63.200 -0.275 0.000 1.389 171 S HN 0.857 nan 8.310 nan 0.000 0.672 172 T N -1.271 113.177 114.554 -0.178 0.000 2.814 172 T HA 0.697 5.047 4.350 0.000 0.000 0.284 172 T C -0.126 174.344 174.700 -0.384 0.000 0.998 172 T CA -0.394 61.645 62.100 -0.101 0.000 0.935 172 T CB 0.708 69.553 68.868 -0.037 0.000 1.167 172 T HN 0.217 nan 8.240 nan 0.000 0.545 173 Y N -1.309 118.786 120.300 -0.342 0.000 2.602 173 Y HA 0.638 5.188 4.550 0.000 0.000 0.342 173 Y C 0.263 175.742 175.900 -0.701 0.000 1.029 173 Y CA -0.925 56.888 58.100 -0.479 0.000 1.080 173 Y CB 2.748 40.852 38.460 -0.592 0.000 1.284 173 Y HN 0.738 nan 8.280 nan 0.000 0.485 174 S N 2.304 117.935 115.700 -0.116 0.000 2.549 174 S HA 0.638 5.108 4.470 0.000 0.000 0.280 174 S C -1.379 173.391 174.600 0.283 0.000 1.109 174 S CA -0.817 57.459 58.200 0.127 0.000 0.905 174 S CB 1.719 64.962 63.200 0.072 0.000 1.081 174 S HN 0.573 nan 8.310 nan 0.000 0.477 175 M N 2.176 121.986 119.600 0.351 0.000 2.457 175 M HA 0.507 4.987 4.480 0.000 0.000 0.300 175 M C -1.315 174.989 176.300 0.007 0.000 1.141 175 M CA -0.403 54.838 55.300 -0.098 0.000 0.901 175 M CB 2.139 34.421 32.600 -0.529 0.000 1.687 175 M HN 0.637 nan 8.290 nan 0.000 0.449 176 S N 1.681 117.364 115.700 -0.028 0.000 2.454 176 S HA 0.590 5.060 4.470 0.000 0.000 0.306 176 S C -1.081 173.521 174.600 0.003 0.000 1.100 176 S CA -0.356 57.927 58.200 0.139 0.000 1.087 176 S CB 1.336 64.686 63.200 0.250 0.000 1.019 176 S HN 0.668 nan 8.310 nan 0.000 0.480 177 S N 3.233 118.970 115.700 0.063 0.000 2.605 177 S HA 0.632 5.103 4.470 0.000 0.000 0.308 177 S C -0.987 173.784 174.600 0.285 0.000 1.113 177 S CA -0.450 57.844 58.200 0.157 0.000 1.049 177 S CB 0.946 64.263 63.200 0.197 0.000 1.001 177 S HN 0.681 nan 8.310 nan 0.000 0.480 178 T N 5.312 119.952 114.554 0.142 0.000 2.786 178 T HA 0.412 4.762 4.350 0.000 0.000 0.283 178 T C -0.817 173.731 174.700 -0.254 0.000 0.992 178 T CA -0.418 61.671 62.100 -0.019 0.000 0.954 178 T CB 1.006 69.849 68.868 -0.042 0.000 0.934 178 T HN 0.528 nan 8.240 nan 0.000 0.440 179 L N 4.323 125.149 121.223 -0.661 0.000 2.259 179 L HA 0.476 4.816 4.340 0.000 0.000 0.288 179 L C -0.144 176.456 176.870 -0.450 0.000 1.051 179 L CA 0.152 54.502 54.840 -0.817 0.000 0.824 179 L CB 0.488 41.605 42.059 -1.570 0.000 1.206 179 L HN 0.539 nan 8.230 nan 0.000 0.429 180 T N 6.715 121.105 114.554 -0.272 0.000 2.733 180 T HA 0.586 4.936 4.350 0.000 0.000 0.294 180 T C -0.087 174.541 174.700 -0.120 0.000 0.956 180 T CA -0.195 61.800 62.100 -0.176 0.000 0.987 180 T CB 0.386 69.182 68.868 -0.120 0.000 0.920 180 T HN 0.435 nan 8.240 nan 0.000 0.470 181 L N 2.167 123.331 121.223 -0.099 0.000 2.283 181 L HA 0.618 4.958 4.340 0.000 0.000 0.259 181 L C 1.009 177.867 176.870 -0.019 0.000 1.027 181 L CA -1.336 53.489 54.840 -0.025 0.000 0.828 181 L CB 2.048 44.137 42.059 0.049 0.000 1.380 181 L HN 0.598 nan 8.230 nan 0.000 0.425 182 T N -3.091 111.474 114.554 0.018 0.000 2.813 182 T HA 0.104 4.455 4.350 0.000 0.000 0.297 182 T C 0.872 175.604 174.700 0.053 0.000 1.036 182 T CA -0.448 61.664 62.100 0.020 0.000 1.044 182 T CB 1.331 70.214 68.868 0.024 0.000 0.993 182 T HN 0.682 nan 8.240 nan 0.000 0.535 183 K N 0.404 120.829 120.400 0.041 0.000 2.044 183 K HA -0.205 4.115 4.320 0.000 0.000 0.210 183 K C 1.584 178.258 176.600 0.123 0.000 1.049 183 K CA 2.078 58.416 56.287 0.085 0.000 0.927 183 K CB -0.283 32.247 32.500 0.049 0.000 0.713 183 K HN 0.640 nan 8.250 nan 0.000 0.443 184 D N 0.481 120.921 120.400 0.068 0.000 2.084 184 D HA -0.165 4.475 4.640 0.000 0.000 0.194 184 D C 1.843 178.161 176.300 0.031 0.000 0.990 184 D CA 1.037 55.060 54.000 0.039 0.000 0.826 184 D CB -0.203 40.607 40.800 0.016 0.000 0.971 184 D HN 0.334 nan 8.370 nan 0.000 0.453 185 E N -0.372 119.863 120.200 0.057 0.000 2.070 185 E HA -0.222 4.128 4.350 0.000 0.000 0.197 185 E C 2.102 178.789 176.600 0.146 0.000 1.004 185 E CA 0.791 57.234 56.400 0.071 0.000 0.805 185 E CB -0.187 29.587 29.700 0.123 0.000 0.744 185 E HN 0.304 nan 8.360 nan 0.000 0.451 186 Y N 1.815 122.167 120.300 0.086 0.000 2.165 186 Y HA -0.196 4.354 4.550 0.000 0.000 0.286 186 Y C 1.814 177.798 175.900 0.139 0.000 1.155 186 Y CA 1.591 59.770 58.100 0.133 0.000 1.164 186 Y CB 0.083 38.545 38.460 0.003 0.000 0.978 186 Y HN -0.000 nan 8.280 nan 0.000 0.513 187 E N -0.204 119.990 120.200 -0.011 0.000 2.511 187 E HA -0.081 4.269 4.350 0.000 0.000 0.196 187 E C 1.721 178.241 176.600 -0.133 0.000 1.066 187 E CA 0.335 56.674 56.400 -0.101 0.000 0.871 187 E CB 0.002 29.702 29.700 0.000 0.000 0.863 187 E HN 0.491 nan 8.360 nan 0.000 0.520 188 R N -0.097 120.284 120.500 -0.198 0.000 2.335 188 R HA 0.052 4.392 4.340 0.000 0.000 0.210 188 R C 0.348 176.375 176.300 -0.454 0.000 0.892 188 R CA 0.186 56.091 56.100 -0.325 0.000 1.048 188 R CB 0.506 30.558 30.300 -0.413 0.000 1.067 188 R HN 0.083 nan 8.270 nan 0.000 0.524 189 H N -1.985 117.056 119.070 -0.047 0.000 2.797 189 H HA 0.228 4.784 4.556 0.000 0.000 0.362 189 H C -0.259 174.983 175.328 -0.143 0.000 1.183 189 H CA -0.684 55.291 56.048 -0.121 0.000 1.197 189 H CB 1.886 31.529 29.762 -0.199 0.000 1.835 189 H HN -0.101 nan 8.280 nan 0.000 0.567 190 N N -0.586 118.062 118.700 -0.088 0.000 2.677 190 N HA -0.068 4.672 4.740 0.000 0.000 0.242 190 N C 0.048 175.436 175.510 -0.202 0.000 1.044 190 N CA 0.215 53.216 53.050 -0.082 0.000 0.934 190 N CB 0.557 39.014 38.487 -0.050 0.000 1.595 190 N HN 0.380 nan 8.380 nan 0.000 0.459 191 S N -0.216 115.277 115.700 -0.345 0.000 2.510 191 S HA 0.218 4.688 4.470 0.000 0.000 0.279 191 S C -1.304 172.845 174.600 -0.751 0.000 1.284 191 S CA -0.305 57.660 58.200 -0.392 0.000 1.059 191 S CB -0.197 62.841 63.200 -0.269 0.000 0.901 191 S HN 0.242 nan 8.310 nan 0.000 0.491 192 Y N 2.480 122.520 120.300 -0.433 0.000 2.338 192 Y HA 0.405 4.955 4.550 0.000 0.000 0.333 192 Y C 0.453 176.196 175.900 -0.261 0.000 0.968 192 Y CA -0.715 57.167 58.100 -0.363 0.000 1.123 192 Y CB 2.375 40.486 38.460 -0.582 0.000 1.165 192 Y HN 0.539 nan 8.280 nan 0.000 0.452 193 T N 2.823 117.389 114.554 0.020 0.000 2.812 193 T HA 0.287 4.637 4.350 0.000 0.000 0.282 193 T C -1.219 173.354 174.700 -0.212 0.000 0.990 193 T CA -0.493 61.559 62.100 -0.080 0.000 0.960 193 T CB 0.963 69.772 68.868 -0.098 0.000 0.948 193 T HN 0.735 nan 8.240 nan 0.000 0.438 194 c N 4.249 122.623 118.600 -0.377 0.000 2.281 194 c HA 0.524 5.094 4.570 0.000 0.000 0.325 194 c C -0.010 173.831 174.090 -0.415 0.000 1.282 194 c CA -0.461 55.447 56.329 -0.702 0.000 1.640 194 c CB -0.678 41.430 42.510 -0.670 0.000 2.288 194 c HN 0.868 nan 8.230 nan 0.000 0.507 195 E N 3.561 123.523 120.200 -0.397 0.000 2.165 195 E HA 0.561 4.911 4.350 0.000 0.000 0.266 195 E C -0.783 175.686 176.600 -0.218 0.000 0.889 195 E CA -0.174 56.085 56.400 -0.235 0.000 0.756 195 E CB 1.783 31.383 29.700 -0.166 0.000 1.131 195 E HN 0.817 nan 8.360 nan 0.000 0.411 196 A N 3.313 126.030 122.820 -0.172 0.000 2.277 196 A HA 0.397 4.717 4.320 0.000 0.000 0.318 196 A C -0.233 177.299 177.584 -0.086 0.000 1.339 196 A CA -0.510 51.434 52.037 -0.154 0.000 0.875 196 A CB 0.954 19.843 19.000 -0.186 0.000 1.158 196 A HN 0.430 nan 8.150 nan 0.000 0.514 197 T N 3.337 117.857 114.554 -0.057 0.000 2.767 197 T HA 0.494 4.844 4.350 0.000 0.000 0.288 197 T C -0.584 174.149 174.700 0.055 0.000 0.963 197 T CA 0.163 62.258 62.100 -0.009 0.000 1.019 197 T CB 0.087 68.946 68.868 -0.015 0.000 0.923 197 T HN 0.694 nan 8.240 nan 0.000 0.468 198 H N 2.135 121.169 119.070 -0.060 0.000 3.038 198 H HA 0.197 4.753 4.556 0.000 0.000 0.362 198 H C 0.741 176.062 175.328 -0.011 0.000 1.167 198 H CA -0.658 55.363 56.048 -0.045 0.000 1.197 198 H CB 1.713 31.435 29.762 -0.066 0.000 1.840 198 H HN 0.658 nan 8.280 nan 0.000 0.540 199 K N 0.979 121.091 120.400 -0.479 0.000 2.281 199 K HA -0.118 4.202 4.320 0.000 0.000 0.203 199 K C 1.046 177.592 176.600 -0.089 0.000 1.046 199 K CA 2.080 58.221 56.287 -0.243 0.000 0.938 199 K CB -0.213 32.130 32.500 -0.261 0.000 0.737 199 K HN 0.496 nan 8.250 nan 0.000 0.458 200 T N -1.345 113.215 114.554 0.010 0.000 3.051 200 T HA -0.072 4.278 4.350 0.000 0.000 0.269 200 T C 1.010 175.762 174.700 0.086 0.000 1.127 200 T CA 0.527 62.704 62.100 0.128 0.000 1.107 200 T CB -0.290 68.747 68.868 0.282 0.000 0.898 200 T HN 0.414 nan 8.240 nan 0.000 0.517 201 S N -0.853 114.884 115.700 0.063 0.000 2.596 201 S HA 0.485 4.955 4.470 0.000 0.000 0.270 201 S C 0.578 175.188 174.600 0.016 0.000 1.155 201 S CA -0.349 57.874 58.200 0.037 0.000 0.827 201 S CB 1.673 64.897 63.200 0.039 0.000 1.130 201 S HN 0.068 nan 8.310 nan 0.000 0.467 202 T N 1.070 115.628 114.554 0.008 0.000 2.894 202 T HA 0.161 4.511 4.350 0.000 0.000 0.258 202 T C 0.766 175.463 174.700 -0.005 0.000 1.043 202 T CA 0.689 62.789 62.100 -0.001 0.000 1.141 202 T CB -0.364 68.502 68.868 -0.002 0.000 0.873 202 T HN 0.573 nan 8.240 nan 0.000 0.449 203 S N 2.943 118.640 115.700 -0.005 0.000 2.474 203 S HA 0.354 4.824 4.470 0.000 0.000 0.276 203 S C -2.366 172.225 174.600 -0.015 0.000 1.227 203 S CA -1.095 57.098 58.200 -0.012 0.000 1.050 203 S CB 0.748 63.941 63.200 -0.013 0.000 0.939 203 S HN 0.168 nan 8.310 nan 0.000 0.490 204 P HA 0.022 nan 4.420 nan 0.000 0.264 204 P C -0.518 176.755 177.300 -0.046 0.000 1.179 204 P CA 0.156 63.233 63.100 -0.038 0.000 0.763 204 P CB 0.202 31.872 31.700 -0.050 0.000 0.806 205 I N 2.839 123.375 120.570 -0.056 0.000 2.329 205 I HA 0.090 4.261 4.170 0.000 0.000 0.295 205 I C 0.712 176.775 176.117 -0.091 0.000 1.109 205 I CA -0.424 60.838 61.300 -0.064 0.000 1.297 205 I CB 0.290 38.250 38.000 -0.066 0.000 1.433 205 I HN 0.110 nan 8.210 nan 0.000 0.509 206 V N 7.516 127.381 119.914 -0.081 0.000 2.567 206 V HA 0.476 4.596 4.120 0.000 0.000 0.289 206 V C -0.412 175.627 176.094 -0.092 0.000 1.049 206 V CA -0.115 62.126 62.300 -0.099 0.000 0.969 206 V CB 1.656 33.429 31.823 -0.084 0.000 0.995 206 V HN 0.693 nan 8.190 nan 0.000 0.471 207 K N 3.659 123.991 120.400 -0.113 0.000 2.535 207 K HA 0.710 5.031 4.320 0.000 0.000 0.250 207 K C -1.125 175.437 176.600 -0.064 0.000 0.948 207 K CA -0.060 56.175 56.287 -0.087 0.000 0.796 207 K CB 2.157 34.590 32.500 -0.111 0.000 1.216 207 K HN 0.832 nan 8.250 nan 0.000 0.432 208 S N 2.363 118.058 115.700 -0.008 0.000 2.564 208 S HA 0.807 5.277 4.470 0.000 0.000 0.274 208 S C -1.786 172.890 174.600 0.128 0.000 1.124 208 S CA -0.743 57.459 58.200 0.004 0.000 0.869 208 S CB 0.511 63.677 63.200 -0.056 0.000 1.105 208 S HN 0.419 nan 8.310 nan 0.000 0.472 209 F N 0.728 120.732 119.950 0.090 0.000 2.588 209 F HA 0.731 5.258 4.527 0.000 0.000 0.310 209 F C -0.737 175.148 175.800 0.143 0.000 1.082 209 F CA -1.045 57.013 58.000 0.097 0.000 0.929 209 F CB 0.898 39.956 39.000 0.097 0.000 1.254 209 F HN 0.279 nan 8.300 nan 0.000 0.455 210 N N 2.508 121.357 118.700 0.248 0.000 2.426 210 N HA 0.289 5.029 4.740 0.000 0.000 0.275 210 N C 0.845 176.552 175.510 0.329 0.000 1.019 210 N CA -0.587 52.568 53.050 0.175 0.000 0.941 210 N CB 1.898 40.442 38.487 0.094 0.000 1.123 210 N HN 0.874 nan 8.380 nan 0.000 0.486 211 R N 3.045 123.733 120.500 0.314 0.000 2.081 211 R HA -0.139 4.202 4.340 0.000 0.000 0.235 211 R C 1.085 177.493 176.300 0.180 0.000 1.131 211 R CA 1.845 58.141 56.100 0.328 0.000 0.960 211 R CB -0.087 30.307 30.300 0.157 0.000 0.856 211 R HN 0.766 nan 8.270 nan 0.000 0.436 212 N N -0.289 118.477 118.700 0.110 0.000 2.585 212 N HA -0.111 4.629 4.740 0.000 0.000 0.188 212 N C -0.021 175.534 175.510 0.075 0.000 1.102 212 N CA 0.353 53.446 53.050 0.071 0.000 0.920 212 N CB 0.111 38.623 38.487 0.040 0.000 0.963 212 N HN 0.345 nan 8.380 nan 0.000 0.447 213 E N 0.000 120.261 120.200 0.102 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.452 56.400 0.086 0.000 0.976 213 E CB 0.000 29.757 29.700 0.096 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440