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 1ken_1_L DATA FIRST_RESID 1 DATA SEQUENCE QIVLTQSPAI MSASPGEKVT LTcSASSTIT SSFLYWYQQK PGSSPKLWIY DATA SEQUENCE STSNLASGVP ARFSGSGSGT SYSLTISSLE AEDGASYFcH QWETFPRTFG DATA SEQUENCE GGTKLEIKRA DAAPTVSIFP PSKIQLTSGG ASVVcFLNNF YPKDINVKWK DATA SEQUENCE IDGSERQNGV LNSWTDQDSK DSTYSMSSTL TLTKDEYERH NSYTcEATHK DATA SEQUENCE TSTSPIVKSF NRN 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.014 176.000 0.023 0.000 1.003 1 Q CA 0.000 55.814 55.803 0.019 0.000 1.022 1 Q CB 0.000 28.749 28.738 0.019 0.000 1.108 2 I N 2.479 123.063 120.570 0.024 0.000 2.464 2 I HA 0.428 4.598 4.170 0.000 0.000 0.277 2 I C -0.986 175.155 176.117 0.040 0.000 1.040 2 I CA -0.761 60.558 61.300 0.031 0.000 1.153 2 I CB 1.249 39.266 38.000 0.029 0.000 1.274 2 I HN -0.108 nan 8.210 nan 0.000 0.469 3 V N 7.310 127.250 119.914 0.043 0.000 2.530 3 V HA 0.272 4.392 4.120 0.000 0.000 0.282 3 V C 0.093 176.222 176.094 0.060 0.000 1.048 3 V CA -0.386 61.946 62.300 0.052 0.000 0.997 3 V CB 0.975 32.826 31.823 0.046 0.000 0.987 3 V HN 0.498 nan 8.190 nan 0.000 0.477 4 L N 4.601 125.866 121.223 0.070 0.000 2.325 4 L HA 0.713 5.053 4.340 0.000 0.000 0.278 4 L C 0.383 177.296 176.870 0.072 0.000 1.023 4 L CA 0.014 54.896 54.840 0.069 0.000 0.811 4 L CB 2.029 44.128 42.059 0.066 0.000 1.249 4 L HN 0.881 nan 8.230 nan 0.000 0.431 5 T N -0.748 113.849 114.554 0.071 0.000 2.906 5 T HA 0.594 4.944 4.350 0.000 0.000 0.302 5 T C -0.436 174.312 174.700 0.080 0.000 1.002 5 T CA -0.889 61.252 62.100 0.068 0.000 0.988 5 T CB 0.781 69.686 68.868 0.062 0.000 0.972 5 T HN 0.505 nan 8.240 nan 0.000 0.447 6 Q N 2.148 121.993 119.800 0.076 0.000 2.261 6 Q HA 0.451 4.791 4.340 0.000 0.000 0.252 6 Q C 0.835 176.891 176.000 0.092 0.000 0.915 6 Q CA -0.724 55.145 55.803 0.110 0.000 0.915 6 Q CB 1.610 30.411 28.738 0.104 0.000 1.204 6 Q HN 0.737 nan 8.270 nan 0.000 0.421 7 S N 2.617 118.384 115.700 0.110 0.000 2.336 7 S HA -0.087 4.383 4.470 0.000 0.000 0.214 7 S C -0.726 173.908 174.600 0.057 0.000 1.032 7 S CA 1.155 59.402 58.200 0.080 0.000 1.001 7 S CB -0.768 62.482 63.200 0.083 0.000 0.953 7 S HN 0.590 nan 8.310 nan 0.000 0.430 8 P HA 0.098 nan 4.420 nan 0.000 0.222 8 P C 1.053 178.367 177.300 0.024 0.000 1.147 8 P CA 1.298 64.424 63.100 0.042 0.000 0.790 8 P CB -0.091 31.639 31.700 0.051 0.000 0.780 9 A N -1.820 121.011 122.820 0.018 0.000 3.330 9 A HA -0.274 4.046 4.320 0.000 0.000 0.239 9 A C 0.674 178.240 177.584 -0.031 0.000 0.493 9 A CA 1.926 53.954 52.037 -0.014 0.000 1.116 9 A CB -2.212 16.782 19.000 -0.010 0.000 1.342 9 A HN 0.309 nan 8.150 nan 0.000 0.670 10 I N -1.579 118.983 120.570 -0.012 0.000 2.680 10 I HA 0.611 4.781 4.170 0.000 0.000 0.291 10 I C -0.483 175.637 176.117 0.006 0.000 1.244 10 I CA 0.047 61.338 61.300 -0.016 0.000 1.042 10 I CB 1.925 39.912 38.000 -0.022 0.000 1.277 10 I HN 0.794 nan 8.210 nan 0.000 0.423 11 M N 4.194 123.803 119.600 0.016 0.000 3.012 11 M HA 0.757 5.237 4.480 0.000 0.000 0.272 11 M C -1.301 175.025 176.300 0.044 0.000 1.187 11 M CA -0.432 54.887 55.300 0.032 0.000 0.813 11 M CB 2.200 34.824 32.600 0.041 0.000 1.626 11 M HN 0.432 nan 8.290 nan 0.000 0.507 12 S N 0.157 115.887 115.700 0.051 0.000 2.685 12 S HA 1.077 5.547 4.470 0.000 0.000 0.282 12 S C -0.907 173.728 174.600 0.059 0.000 1.159 12 S CA -0.084 58.154 58.200 0.063 0.000 0.833 12 S CB 1.850 65.097 63.200 0.080 0.000 1.151 12 S HN 2.151 nan 8.310 nan 0.000 0.485 13 A N 0.626 123.482 122.820 0.061 0.000 2.483 13 A HA 0.886 5.206 4.320 0.000 0.000 0.306 13 A C -0.979 176.631 177.584 0.044 0.000 1.137 13 A CA -0.622 51.443 52.037 0.047 0.000 0.626 13 A CB 0.576 19.600 19.000 0.040 0.000 1.352 13 A HN 1.518 nan 8.150 nan 0.000 0.508 14 S N -0.002 115.714 115.700 0.027 0.000 2.638 14 S HA 0.719 5.189 4.470 0.000 0.000 0.302 14 S C -3.005 171.596 174.600 0.002 0.000 1.096 14 S CA -1.473 56.737 58.200 0.016 0.000 0.953 14 S CB 1.485 64.693 63.200 0.013 0.000 1.107 14 S HN 0.441 nan 8.310 nan 0.000 0.503 15 P HA 0.262 nan 4.420 nan 0.000 0.257 15 P C 0.773 178.060 177.300 -0.020 0.000 1.269 15 P CA 0.781 63.871 63.100 -0.017 0.000 1.122 15 P CB -0.420 31.267 31.700 -0.022 0.000 1.285 16 G N 1.778 110.564 108.800 -0.024 0.000 2.672 16 G HA2 -0.133 3.828 3.960 0.000 0.000 0.197 16 G HA3 -0.133 3.828 3.960 0.000 0.000 0.197 16 G C 0.083 174.969 174.900 -0.024 0.000 0.995 16 G CA -0.473 44.611 45.100 -0.027 0.000 0.754 16 G HN 0.422 nan 8.290 nan 0.000 0.505 17 E N 0.252 120.442 120.200 -0.017 0.000 2.342 17 E HA 0.420 4.770 4.350 0.000 0.000 0.257 17 E C -0.068 176.520 176.600 -0.020 0.000 1.150 17 E CA -0.452 55.940 56.400 -0.012 0.000 0.926 17 E CB 0.942 30.643 29.700 0.001 0.000 1.074 17 E HN 0.136 nan 8.360 nan 0.000 0.449 18 K N 2.020 122.411 120.400 -0.016 0.000 2.231 18 K HA 0.176 4.496 4.320 0.000 0.000 0.255 18 K C -1.149 175.445 176.600 -0.011 0.000 1.108 18 K CA -0.315 55.959 56.287 -0.022 0.000 0.997 18 K CB 0.109 32.598 32.500 -0.020 0.000 1.549 18 K HN 0.185 nan 8.250 nan 0.000 0.419 19 V N 2.937 122.847 119.914 -0.008 0.000 2.637 19 V HA 0.138 4.258 4.120 0.000 0.000 0.296 19 V C 0.110 176.206 176.094 0.003 0.000 1.046 19 V CA -0.054 62.253 62.300 0.012 0.000 1.066 19 V CB 1.366 33.211 31.823 0.037 0.000 0.968 19 V HN 0.686 nan 8.190 nan 0.000 0.483 20 T N 5.944 120.504 114.554 0.011 0.000 3.066 20 T HA 0.479 4.829 4.350 0.000 0.000 0.318 20 T C -0.737 173.974 174.700 0.018 0.000 0.979 20 T CA -0.484 61.613 62.100 -0.004 0.000 1.025 20 T CB 0.895 69.761 68.868 -0.003 0.000 1.002 20 T HN 0.219 nan 8.240 nan 0.000 0.453 21 L N 3.287 124.504 121.223 -0.010 0.000 2.375 21 L HA 0.717 5.058 4.340 0.000 0.000 0.271 21 L C 1.026 177.984 176.870 0.147 0.000 1.107 21 L CA -0.019 54.863 54.840 0.070 0.000 0.806 21 L CB 0.820 42.910 42.059 0.051 0.000 1.146 21 L HN 0.690 nan 8.230 nan 0.000 0.447 22 T N -1.561 113.152 114.554 0.264 0.000 2.858 22 T HA 0.639 4.989 4.350 0.000 0.000 0.285 22 T C -0.942 174.005 174.700 0.412 0.000 1.052 22 T CA -0.722 61.569 62.100 0.318 0.000 1.009 22 T CB 1.833 70.816 68.868 0.191 0.000 1.241 22 T HN 0.692 nan 8.240 nan 0.000 0.542 23 c N 1.744 120.550 118.600 0.344 0.000 3.080 23 c HA 0.582 5.153 4.570 0.000 0.000 0.388 23 c C -0.081 174.138 174.090 0.215 0.000 1.079 23 c CA -0.464 56.000 56.329 0.224 0.000 1.289 23 c CB -0.708 41.852 42.510 0.082 0.000 1.702 23 c HN 0.928 nan 8.230 nan 0.000 0.516 24 S N 2.489 118.281 115.700 0.154 0.000 2.661 24 S HA 0.873 5.343 4.470 0.000 0.000 0.265 24 S C 0.142 174.818 174.600 0.125 0.000 1.225 24 S CA 0.069 58.352 58.200 0.139 0.000 0.986 24 S CB 1.311 64.570 63.200 0.098 0.000 1.008 24 S HN 1.879 nan 8.310 nan 0.000 0.565 25 A N 0.434 123.321 122.820 0.112 0.000 2.513 25 A HA 0.587 4.907 4.320 0.000 0.000 0.285 25 A C 0.722 178.351 177.584 0.074 0.000 1.047 25 A CA -0.068 52.025 52.037 0.094 0.000 0.864 25 A CB 0.578 19.645 19.000 0.112 0.000 1.373 25 A HN 0.715 nan 8.150 nan 0.000 0.403 26 S N 1.953 117.688 115.700 0.058 0.000 2.426 26 S HA -0.322 4.148 4.470 0.000 0.000 0.332 26 S C 1.437 176.064 174.600 0.045 0.000 1.213 26 S CA 3.270 61.498 58.200 0.046 0.000 1.436 26 S CB -0.657 62.566 63.200 0.039 0.000 1.351 26 S HN 2.290 nan 8.310 nan 0.000 0.474 27 S N -0.945 114.783 115.700 0.046 0.000 2.694 27 S HA 0.630 5.100 4.470 0.000 0.000 0.286 27 S C 0.092 174.727 174.600 0.058 0.000 1.080 27 S CA -0.001 58.225 58.200 0.042 0.000 0.953 27 S CB 1.000 64.218 63.200 0.031 0.000 1.313 27 S HN 0.627 nan 8.310 nan 0.000 0.555 28 T N 0.609 115.193 114.554 0.051 0.000 2.902 28 T HA 0.645 4.996 4.350 0.000 0.000 0.283 28 T C -0.442 174.300 174.700 0.069 0.000 1.009 28 T CA -0.962 61.179 62.100 0.069 0.000 1.051 28 T CB -0.168 68.728 68.868 0.046 0.000 0.999 28 T HN 0.690 nan 8.240 nan 0.000 0.474 29 I N 1.249 121.889 120.570 0.116 0.000 2.608 29 I HA 0.603 4.773 4.170 0.000 0.000 0.295 29 I C -0.092 176.094 176.117 0.115 0.000 1.049 29 I CA -1.011 60.341 61.300 0.087 0.000 1.063 29 I CB 2.343 40.386 38.000 0.072 0.000 1.248 29 I HN 0.567 nan 8.210 nan 0.000 0.424 30 T N 1.523 116.098 114.554 0.036 0.000 2.799 30 T HA 0.121 4.471 4.350 0.000 0.000 0.296 30 T C 0.748 175.532 174.700 0.140 0.000 0.947 30 T CA -0.492 61.633 62.100 0.043 0.000 1.141 30 T CB 0.485 69.303 68.868 -0.083 0.000 0.891 30 T HN 0.636 nan 8.240 nan 0.000 0.533 31 S N 3.150 118.954 115.700 0.173 0.000 3.443 31 S HA 0.050 4.520 4.470 0.000 0.000 0.191 31 S C 1.151 175.842 174.600 0.151 0.000 0.815 31 S CA 0.422 58.744 58.200 0.204 0.000 1.330 31 S CB -1.258 62.034 63.200 0.153 0.000 1.452 31 S HN 1.075 nan 8.310 nan 0.000 0.517 32 S N -1.102 114.702 115.700 0.172 0.000 2.923 32 S HA 0.213 4.683 4.470 0.000 0.000 0.193 32 S C -0.247 174.427 174.600 0.122 0.000 0.775 32 S CA -0.523 57.764 58.200 0.143 0.000 1.205 32 S CB -0.695 62.658 63.200 0.255 0.000 1.330 32 S HN 0.297 nan 8.310 nan 0.000 0.555 33 F N 1.608 121.380 119.950 -0.296 0.000 2.837 33 F HA 0.571 5.098 4.527 0.000 0.000 0.328 33 F C -0.424 175.015 175.800 -0.602 0.000 1.173 33 F CA -0.609 57.209 58.000 -0.303 0.000 1.160 33 F CB 1.211 40.218 39.000 0.013 0.000 1.115 33 F HN 0.379 nan 8.300 nan 0.000 0.512 34 L N 0.555 121.302 121.223 -0.794 0.000 2.356 34 L HA 0.663 5.003 4.340 0.000 0.000 0.277 34 L C -1.488 174.831 176.870 -0.919 0.000 0.996 34 L CA -0.417 53.972 54.840 -0.753 0.000 0.822 34 L CB 1.126 42.717 42.059 -0.781 0.000 1.256 34 L HN 0.022 nan 8.230 nan 0.000 0.413 35 Y N 2.033 122.267 120.300 -0.110 0.000 2.698 35 Y HA 0.678 5.229 4.550 0.000 0.000 0.332 35 Y C -1.224 174.652 175.900 -0.040 0.000 1.119 35 Y CA -1.078 57.035 58.100 0.022 0.000 1.109 35 Y CB 1.089 39.534 38.460 -0.024 0.000 1.308 35 Y HN 0.442 nan 8.280 nan 0.000 0.499 36 W N -0.336 121.086 121.300 0.202 0.000 2.936 36 W HA 0.656 5.316 4.660 0.000 0.000 0.338 36 W C -1.806 174.754 176.519 0.067 0.000 1.121 36 W CA -0.852 56.619 57.345 0.211 0.000 1.209 36 W CB 1.284 30.822 29.460 0.129 0.000 1.420 36 W HN 0.240 nan 8.180 nan 0.000 0.516 37 Y N 1.336 121.939 120.300 0.505 0.000 2.409 37 Y HA 0.310 4.860 4.550 0.000 0.000 0.343 37 Y C 0.078 176.156 175.900 0.297 0.000 0.973 37 Y CA -1.136 57.161 58.100 0.330 0.000 1.064 37 Y CB 2.255 40.808 38.460 0.155 0.000 1.207 37 Y HN 0.240 nan 8.280 nan 0.000 0.452 38 Q N 4.414 124.299 119.800 0.143 0.000 2.466 38 Q HA 0.212 4.552 4.340 0.000 0.000 0.242 38 Q C -1.255 174.646 176.000 -0.166 0.000 1.046 38 Q CA -0.555 55.139 55.803 -0.182 0.000 0.841 38 Q CB 1.110 29.194 28.738 -1.089 0.000 1.193 38 Q HN 0.826 nan 8.270 nan 0.000 0.508 39 Q N 3.525 123.278 119.800 -0.078 0.000 2.256 39 Q HA 0.332 4.672 4.340 0.000 0.000 0.257 39 Q C -1.099 174.822 176.000 -0.132 0.000 0.936 39 Q CA -0.594 55.172 55.803 -0.062 0.000 0.903 39 Q CB 1.177 29.934 28.738 0.031 0.000 1.263 39 Q HN 0.280 nan 8.270 nan 0.000 0.440 40 K N 3.836 124.172 120.400 -0.107 0.000 2.221 40 K HA 0.527 4.847 4.320 0.000 0.000 0.243 40 K C -2.474 174.083 176.600 -0.071 0.000 0.968 40 K CA -2.017 54.208 56.287 -0.102 0.000 0.846 40 K CB 1.531 33.983 32.500 -0.080 0.000 1.141 40 K HN 0.632 nan 8.250 nan 0.000 0.434 41 P HA -0.049 nan 4.420 nan 0.000 0.267 41 P C 0.581 177.854 177.300 -0.045 0.000 1.200 41 P CA 0.609 63.678 63.100 -0.052 0.000 0.772 41 P CB 0.382 32.052 31.700 -0.051 0.000 0.855 42 G N 1.312 110.087 108.800 -0.042 0.000 2.189 42 G HA2 -0.279 3.681 3.960 0.000 0.000 0.267 42 G HA3 -0.279 3.681 3.960 0.000 0.000 0.267 42 G C 0.705 175.584 174.900 -0.036 0.000 0.975 42 G CA 0.725 45.803 45.100 -0.036 0.000 0.644 42 G HN 0.580 nan 8.290 nan 0.000 0.537 43 S N -0.718 114.958 115.700 -0.041 0.000 3.530 43 S HA 0.801 5.271 4.470 0.000 0.000 0.180 43 S C 0.564 175.134 174.600 -0.049 0.000 0.889 43 S CA 0.848 59.026 58.200 -0.036 0.000 1.478 43 S CB 0.842 64.024 63.200 -0.030 0.000 0.612 43 S HN 1.965 nan 8.310 nan 0.000 0.615 44 S N 0.424 116.090 115.700 -0.057 0.000 2.606 44 S HA 0.407 4.877 4.470 0.000 0.000 0.290 44 S C -3.556 170.996 174.600 -0.081 0.000 1.103 44 S CA -1.315 56.831 58.200 -0.089 0.000 0.870 44 S CB 0.326 63.487 63.200 -0.066 0.000 1.077 44 S HN 0.178 nan 8.310 nan 0.000 0.448 45 P HA 0.236 nan 4.420 nan 0.000 0.263 45 P C -0.882 176.490 177.300 0.122 0.000 1.168 45 P CA 0.188 63.230 63.100 -0.097 0.000 0.759 45 P CB 0.230 31.672 31.700 -0.430 0.000 0.782 46 K N 3.065 123.600 120.400 0.225 0.000 2.244 46 K HA 0.405 4.725 4.320 0.000 0.000 0.260 46 K C -0.627 176.204 176.600 0.384 0.000 0.951 46 K CA -0.946 55.504 56.287 0.272 0.000 0.826 46 K CB 0.548 33.175 32.500 0.211 0.000 1.108 46 K HN 0.208 nan 8.250 nan 0.000 0.433 47 L N 4.363 125.754 121.223 0.281 0.000 2.483 47 L HA 0.049 4.389 4.340 0.000 0.000 0.276 47 L C -0.111 176.944 176.870 0.309 0.000 1.213 47 L CA 1.101 55.924 54.840 -0.028 0.000 0.843 47 L CB 0.255 42.249 42.059 -0.109 0.000 1.107 47 L HN 0.918 nan 8.230 nan 0.000 0.487 48 W N 4.344 125.543 121.300 -0.169 0.000 3.336 48 W HA 0.320 4.980 4.660 0.000 0.000 0.221 48 W C -0.558 175.938 176.519 -0.039 0.000 1.086 48 W CA -0.274 57.014 57.345 -0.095 0.000 1.457 48 W CB 0.691 30.073 29.460 -0.131 0.000 0.756 48 W HN 0.322 nan 8.180 nan 0.000 0.783 49 I N 0.916 121.625 120.570 0.231 0.000 2.627 49 I HA 0.155 4.325 4.170 0.000 0.000 0.288 49 I C -0.684 175.622 176.117 0.315 0.000 1.202 49 I CA -0.822 60.594 61.300 0.193 0.000 1.050 49 I CB 1.275 39.368 38.000 0.154 0.000 1.264 49 I HN -0.113 nan 8.210 nan 0.000 0.429 50 Y N 1.846 122.208 120.300 0.102 0.000 2.568 50 Y HA 0.707 5.257 4.550 0.000 0.000 0.327 50 Y C 0.909 176.815 175.900 0.009 0.000 1.163 50 Y CA -1.335 56.868 58.100 0.173 0.000 1.219 50 Y CB 1.119 39.655 38.460 0.127 0.000 1.308 50 Y HN 0.535 nan 8.280 nan 0.000 0.503 51 S N 0.342 116.034 115.700 -0.013 0.000 3.559 51 S HA -0.292 4.179 4.470 0.000 0.000 0.369 51 S C 0.689 175.219 174.600 -0.117 0.000 0.987 51 S CA 1.091 59.224 58.200 -0.111 0.000 1.187 51 S CB -2.400 60.753 63.200 -0.077 0.000 0.914 51 S HN 1.100 nan 8.310 nan 0.000 0.480 52 T N -2.075 112.406 114.554 -0.122 0.000 10.235 52 T HA -0.338 4.012 4.350 0.000 0.000 0.395 52 T C 0.929 175.681 174.700 0.087 0.000 1.613 52 T CA 2.478 64.613 62.100 0.058 0.000 2.565 52 T CB -1.821 67.154 68.868 0.179 0.000 2.818 52 T HN 1.638 nan 8.240 nan 0.000 1.101 53 S N -0.852 114.817 115.700 -0.052 0.000 2.874 53 S HA 0.301 4.771 4.470 0.000 0.000 0.257 53 S C -0.484 174.002 174.600 -0.191 0.000 0.975 53 S CA -0.500 57.648 58.200 -0.085 0.000 1.326 53 S CB 0.186 63.356 63.200 -0.050 0.000 1.215 53 S HN 0.606 nan 8.310 nan 0.000 0.679 54 N N 2.368 120.843 118.700 -0.375 0.000 2.408 54 N HA 0.627 5.368 4.740 0.000 0.000 0.280 54 N C -0.913 174.370 175.510 -0.379 0.000 1.002 54 N CA -0.699 52.044 53.050 -0.511 0.000 0.907 54 N CB 1.299 39.189 38.487 -0.994 0.000 1.161 54 N HN 0.192 nan 8.380 nan 0.000 0.488 55 L N 1.350 122.461 121.223 -0.187 0.000 2.456 55 L HA 0.380 4.720 4.340 0.000 0.000 0.272 55 L C 0.927 177.817 176.870 0.032 0.000 1.189 55 L CA -0.528 54.225 54.840 -0.144 0.000 0.846 55 L CB 0.243 42.181 42.059 -0.201 0.000 1.111 55 L HN 0.565 nan 8.230 nan 0.000 0.475 56 A N 1.819 124.636 122.820 -0.004 0.000 2.304 56 A HA 0.202 4.522 4.320 0.000 0.000 0.271 56 A C 0.982 178.514 177.584 -0.087 0.000 1.091 56 A CA -0.307 51.748 52.037 0.031 0.000 0.812 56 A CB 0.626 19.616 19.000 -0.017 0.000 1.056 56 A HN 0.749 nan 8.150 nan 0.000 0.489 57 S N 0.141 115.802 115.700 -0.066 0.000 3.304 57 S HA 0.086 4.556 4.470 0.000 0.000 0.155 57 S C 1.190 175.743 174.600 -0.078 0.000 0.508 57 S CA 1.431 59.593 58.200 -0.064 0.000 1.461 57 S CB -1.248 61.919 63.200 -0.055 0.000 0.909 57 S HN 1.996 nan 8.310 nan 0.000 0.366 58 G N -0.878 107.843 108.800 -0.131 0.000 3.758 58 G HA2 -0.055 3.905 3.960 0.000 0.000 0.206 58 G HA3 -0.055 3.905 3.960 0.000 0.000 0.206 58 G C -0.032 174.740 174.900 -0.214 0.000 0.946 58 G CA -0.108 44.917 45.100 -0.125 0.000 0.885 58 G HN 0.593 nan 8.290 nan 0.000 0.392 59 V N 2.764 122.387 119.914 -0.484 0.000 2.902 59 V HA 0.181 4.301 4.120 0.000 0.000 0.297 59 V C -1.623 174.331 176.094 -0.234 0.000 1.230 59 V CA 0.189 62.045 62.300 -0.739 0.000 1.344 59 V CB 0.288 31.406 31.823 -1.175 0.000 0.889 59 V HN 0.261 nan 8.190 nan 0.000 0.515 60 P HA 0.414 nan 4.420 nan 0.000 0.282 60 P C 0.584 177.906 177.300 0.038 0.000 1.259 60 P CA -0.025 63.097 63.100 0.036 0.000 0.826 60 P CB 1.168 32.914 31.700 0.075 0.000 1.064 61 A N 3.250 126.061 122.820 -0.015 0.000 1.894 61 A HA -0.325 3.995 4.320 0.000 0.000 0.220 61 A C 1.862 179.415 177.584 -0.050 0.000 1.237 61 A CA 2.544 54.563 52.037 -0.030 0.000 0.660 61 A CB -1.467 17.509 19.000 -0.040 0.000 0.835 61 A HN 0.722 nan 8.150 nan 0.000 0.461 62 R N -1.793 118.631 120.500 -0.127 0.000 2.316 62 R HA -0.169 4.171 4.340 0.000 0.000 0.257 62 R C -0.519 175.629 176.300 -0.254 0.000 1.198 62 R CA 1.190 57.154 56.100 -0.227 0.000 1.026 62 R CB -0.915 29.184 30.300 -0.334 0.000 0.872 62 R HN 0.403 nan 8.270 nan 0.000 0.482 63 F N 2.317 122.243 119.950 -0.039 0.000 2.375 63 F HA 0.225 4.752 4.527 0.000 0.000 0.362 63 F C 0.713 176.451 175.800 -0.104 0.000 1.129 63 F CA -0.801 57.163 58.000 -0.060 0.000 1.154 63 F CB 1.065 40.049 39.000 -0.027 0.000 1.205 63 F HN 0.002 nan 8.300 nan 0.000 0.513 64 S N 1.387 117.124 115.700 0.063 0.000 2.694 64 S HA 0.935 5.405 4.470 0.000 0.000 0.278 64 S C 0.154 174.724 174.600 -0.050 0.000 1.152 64 S CA -0.601 57.593 58.200 -0.010 0.000 1.010 64 S CB 1.586 64.768 63.200 -0.030 0.000 1.104 64 S HN 0.783 nan 8.310 nan 0.000 0.547 65 G N -1.166 107.590 108.800 -0.074 0.000 2.720 65 G HA2 0.600 4.560 3.960 0.000 0.000 0.295 65 G HA3 0.600 4.560 3.960 0.000 0.000 0.295 65 G C -1.065 173.812 174.900 -0.039 0.000 1.437 65 G CA -0.297 44.739 45.100 -0.105 0.000 0.886 65 G HN 0.925 nan 8.290 nan 0.000 0.509 66 S N -1.118 114.595 115.700 0.021 0.000 2.683 66 S HA 0.913 5.383 4.470 0.000 0.000 0.269 66 S C -0.601 174.124 174.600 0.208 0.000 1.165 66 S CA 0.697 58.941 58.200 0.073 0.000 0.840 66 S CB 1.257 64.461 63.200 0.006 0.000 1.169 66 S HN 2.705 nan 8.310 nan 0.000 0.490 67 G N 0.570 109.378 108.800 0.013 0.000 2.312 67 G HA2 0.410 4.370 3.960 0.000 0.000 0.322 67 G HA3 0.410 4.370 3.960 0.000 0.000 0.322 67 G C -0.290 174.182 174.900 -0.714 0.000 1.645 67 G CA 0.399 45.213 45.100 -0.477 0.000 0.919 67 G HN 0.822 nan 8.290 nan 0.000 0.699 68 S N 0.036 115.247 115.700 -0.816 0.000 3.128 68 S HA 0.618 5.088 4.470 0.000 0.000 0.171 68 S C 2.090 176.517 174.600 -0.288 0.000 0.707 68 S CA 1.454 59.416 58.200 -0.396 0.000 0.851 68 S CB -0.333 62.745 63.200 -0.204 0.000 0.872 68 S HN 1.433 nan 8.310 nan 0.000 0.724 69 G N 0.446 109.133 108.800 -0.189 0.000 2.586 69 G HA2 -0.006 3.954 3.960 0.000 0.000 0.199 69 G HA3 -0.006 3.954 3.960 0.000 0.000 0.199 69 G C 1.012 175.941 174.900 0.048 0.000 1.614 69 G CA 1.415 46.488 45.100 -0.045 0.000 0.921 69 G HN 0.583 nan 8.290 nan 0.000 0.428 70 T N -1.710 112.875 114.554 0.051 0.000 3.186 70 T HA 0.452 4.802 4.350 0.000 0.000 0.257 70 T C 0.099 174.887 174.700 0.147 0.000 1.029 70 T CA 0.363 62.541 62.100 0.129 0.000 0.916 70 T CB -0.164 68.753 68.868 0.082 0.000 1.041 70 T HN 0.244 nan 8.240 nan 0.000 0.562 71 S N -0.120 115.602 115.700 0.036 0.000 2.572 71 S HA 0.711 5.181 4.470 0.000 0.000 0.274 71 S C -1.808 172.669 174.600 -0.205 0.000 1.150 71 S CA -0.631 57.598 58.200 0.049 0.000 0.944 71 S CB 0.881 64.091 63.200 0.017 0.000 1.071 71 S HN 0.366 nan 8.310 nan 0.000 0.479 72 Y N 1.200 121.591 120.300 0.153 0.000 2.968 72 Y HA 0.810 5.360 4.550 0.000 0.000 0.316 72 Y C 0.904 176.957 175.900 0.255 0.000 1.359 72 Y CA -0.207 58.026 58.100 0.223 0.000 1.107 72 Y CB 0.962 39.622 38.460 0.333 0.000 1.374 72 Y HN 0.785 nan 8.280 nan 0.000 0.621 73 S N -1.052 114.946 115.700 0.496 0.000 2.724 73 S HA 0.566 5.036 4.470 0.000 0.000 0.278 73 S C -1.414 173.042 174.600 -0.239 0.000 1.190 73 S CA -0.626 57.688 58.200 0.191 0.000 0.860 73 S CB 1.559 64.793 63.200 0.055 0.000 1.206 73 S HN 0.529 nan 8.310 nan 0.000 0.507 74 L N 0.132 121.123 121.223 -0.386 0.000 3.140 74 L HA 0.662 5.002 4.340 0.000 0.000 0.220 74 L C -0.772 175.942 176.870 -0.259 0.000 1.508 74 L CA 0.898 55.362 54.840 -0.627 0.000 2.372 74 L CB -0.116 41.467 42.059 -0.792 0.000 2.266 74 L HN 1.240 nan 8.230 nan 0.000 0.788 75 T N 1.469 115.930 114.554 -0.155 0.000 0.544 75 T HA 0.042 4.393 4.350 0.000 0.000 0.774 75 T C -0.818 173.884 174.700 0.004 0.000 0.992 75 T CA -0.175 61.892 62.100 -0.056 0.000 4.075 75 T CB -0.621 68.215 68.868 -0.054 0.000 2.302 75 T HN 0.359 nan 8.240 nan 0.000 0.398 76 I N 2.007 122.554 120.570 -0.038 0.000 2.569 76 I HA 0.405 4.575 4.170 0.000 0.000 0.290 76 I C 1.408 177.457 176.117 -0.114 0.000 1.088 76 I CA -0.825 60.399 61.300 -0.126 0.000 1.047 76 I CB 1.954 39.833 38.000 -0.202 0.000 1.237 76 I HN 0.773 nan 8.210 nan 0.000 0.421 77 S N 4.277 119.897 115.700 -0.134 0.000 2.377 77 S HA -0.155 4.315 4.470 0.000 0.000 0.224 77 S C 1.276 175.824 174.600 -0.088 0.000 1.042 77 S CA 2.416 60.558 58.200 -0.097 0.000 1.086 77 S CB 0.096 63.236 63.200 -0.101 0.000 0.995 77 S HN 0.874 nan 8.310 nan 0.000 0.428 78 S N 0.132 115.766 115.700 -0.111 0.000 4.400 78 S HA 0.730 5.200 4.470 0.000 0.000 0.209 78 S C -0.631 173.911 174.600 -0.098 0.000 1.056 78 S CA -0.501 57.649 58.200 -0.084 0.000 1.814 78 S CB 0.740 63.896 63.200 -0.073 0.000 0.808 78 S HN 0.637 nan 8.310 nan 0.000 0.749 79 L N 1.116 122.287 121.223 -0.087 0.000 2.902 79 L HA 0.605 4.945 4.340 0.000 0.000 0.261 79 L C -2.154 174.686 176.870 -0.049 0.000 0.928 79 L CA 0.050 54.847 54.840 -0.071 0.000 1.024 79 L CB 1.569 43.611 42.059 -0.027 0.000 1.629 79 L HN 0.875 nan 8.230 nan 0.000 0.478 80 E N 1.466 121.642 120.200 -0.040 0.000 2.299 80 E HA 0.786 5.136 4.350 0.000 0.000 0.265 80 E C 0.780 177.383 176.600 0.005 0.000 0.911 80 E CA 0.321 56.710 56.400 -0.019 0.000 0.789 80 E CB 2.102 31.791 29.700 -0.019 0.000 1.246 80 E HN 0.670 nan 8.360 nan 0.000 0.427 81 A N 1.842 124.660 122.820 -0.002 0.000 1.896 81 A HA -0.342 3.978 4.320 0.000 0.000 0.220 81 A C 1.903 179.494 177.584 0.012 0.000 1.206 81 A CA 2.451 54.486 52.037 -0.004 0.000 0.647 81 A CB -0.681 18.309 19.000 -0.018 0.000 0.828 81 A HN 0.818 nan 8.150 nan 0.000 0.455 82 E N -0.221 119.995 120.200 0.027 0.000 2.048 82 E HA -0.289 4.061 4.350 0.000 0.000 0.202 82 E C 1.114 177.772 176.600 0.096 0.000 1.021 82 E CA 1.675 58.108 56.400 0.056 0.000 0.825 82 E CB -0.382 29.363 29.700 0.075 0.000 0.756 82 E HN 0.562 nan 8.360 nan 0.000 0.454 83 D N 0.262 120.746 120.400 0.140 0.000 2.417 83 D HA -0.089 4.551 4.640 0.000 0.000 0.225 83 D C 0.436 176.856 176.300 0.200 0.000 0.983 83 D CA 0.972 55.128 54.000 0.260 0.000 0.949 83 D CB -0.723 40.211 40.800 0.222 0.000 0.879 83 D HN 0.206 nan 8.370 nan 0.000 0.520 84 G N -0.034 108.815 108.800 0.083 0.000 2.428 84 G HA2 0.438 4.398 3.960 0.000 0.000 0.293 84 G HA3 0.438 4.398 3.960 0.000 0.000 0.293 84 G C 0.086 174.946 174.900 -0.067 0.000 1.059 84 G CA 0.424 45.538 45.100 0.023 0.000 1.194 84 G HN 0.293 nan 8.290 nan 0.000 0.435 85 A N 2.281 125.002 122.820 -0.165 0.000 4.928 85 A HA 0.873 5.193 4.320 0.000 0.000 0.242 85 A C -0.203 177.081 177.584 -0.501 0.000 0.976 85 A CA -0.385 51.465 52.037 -0.312 0.000 0.612 85 A CB 0.424 19.209 19.000 -0.358 0.000 1.867 85 A HN 0.949 nan 8.150 nan 0.000 0.907 86 S N -1.062 114.244 115.700 -0.657 0.000 2.566 86 S HA 0.828 5.298 4.470 0.000 0.000 0.298 86 S C -1.755 172.316 174.600 -0.882 0.000 1.083 86 S CA -0.212 57.605 58.200 -0.639 0.000 0.978 86 S CB 1.129 64.102 63.200 -0.378 0.000 1.073 86 S HN 0.484 nan 8.310 nan 0.000 0.491 87 Y N 0.289 120.443 120.300 -0.243 0.000 2.512 87 Y HA 0.707 5.257 4.550 0.000 0.000 0.348 87 Y C -1.065 174.707 175.900 -0.213 0.000 0.990 87 Y CA -1.325 56.751 58.100 -0.041 0.000 1.033 87 Y CB 1.265 39.809 38.460 0.139 0.000 1.259 87 Y HN 0.577 nan 8.280 nan 0.000 0.461 88 F N 1.003 121.148 119.950 0.326 0.000 2.557 88 F HA 0.505 5.032 4.527 0.000 0.000 0.316 88 F C -0.471 175.384 175.800 0.092 0.000 1.141 88 F CA -1.591 56.487 58.000 0.131 0.000 0.922 88 F CB 1.039 39.993 39.000 -0.075 0.000 1.194 88 F HN 0.566 nan 8.300 nan 0.000 0.443 89 c N 1.110 119.637 118.600 -0.121 0.000 2.435 89 c HA 0.695 5.265 4.570 0.000 0.000 0.375 89 c C 0.124 174.263 174.090 0.083 0.000 1.281 89 c CA -0.362 55.586 56.329 -0.635 0.000 1.963 89 c CB -0.409 41.334 42.510 -1.277 0.000 2.490 89 c HN 0.873 nan 8.230 nan 0.000 0.557 90 H N 1.705 120.847 119.070 0.121 0.000 2.567 90 H HA 0.637 5.193 4.556 0.000 0.000 0.345 90 H C -0.598 174.821 175.328 0.151 0.000 1.169 90 H CA -0.158 56.071 56.048 0.301 0.000 1.227 90 H CB 1.495 31.600 29.762 0.571 0.000 1.607 90 H HN 0.904 nan 8.280 nan 0.000 0.534 91 Q N 3.275 123.106 119.800 0.052 0.000 2.331 91 Q HA 0.116 4.456 4.340 0.000 0.000 0.272 91 Q C -1.308 174.768 176.000 0.128 0.000 1.062 91 Q CA -0.573 55.242 55.803 0.019 0.000 0.806 91 Q CB 0.928 29.673 28.738 0.011 0.000 1.312 91 Q HN 0.809 nan 8.270 nan 0.000 0.431 92 W N 2.359 123.664 121.300 0.008 0.000 2.499 92 W HA 0.228 4.888 4.660 0.000 0.000 0.362 92 W C 1.114 177.842 176.519 0.348 0.000 0.945 92 W CA -0.244 57.179 57.345 0.130 0.000 1.721 92 W CB 0.837 30.409 29.460 0.187 0.000 1.156 92 W HN 0.807 nan 8.180 nan 0.000 0.547 93 E N 0.682 121.106 120.200 0.374 0.000 1.937 93 E HA -0.119 4.231 4.350 0.000 0.000 0.210 93 E C 1.114 177.776 176.600 0.103 0.000 0.961 93 E CA 2.030 58.505 56.400 0.124 0.000 0.883 93 E CB -0.505 29.220 29.700 0.042 0.000 0.819 93 E HN -0.027 nan 8.360 nan 0.000 0.560 94 T N -0.934 113.657 114.554 0.060 0.000 2.898 94 T HA 0.049 4.399 4.350 0.000 0.000 0.301 94 T C 1.002 175.761 174.700 0.099 0.000 1.049 94 T CA -0.263 61.879 62.100 0.070 0.000 1.095 94 T CB 0.377 69.272 68.868 0.045 0.000 0.976 94 T HN 0.227 nan 8.240 nan 0.000 0.539 95 F N 2.221 122.120 119.950 -0.085 0.000 2.184 95 F HA 0.060 4.587 4.527 0.000 0.000 0.301 95 F C -1.238 174.474 175.800 -0.146 0.000 1.076 95 F CA 0.134 58.057 58.000 -0.128 0.000 1.295 95 F CB -1.410 37.529 39.000 -0.102 0.000 1.026 95 F HN 0.466 nan 8.300 nan 0.000 0.494 96 P HA 0.150 nan 4.420 nan 0.000 0.266 96 P C -0.548 176.645 177.300 -0.178 0.000 1.586 96 P CA -0.271 62.745 63.100 -0.139 0.000 1.088 96 P CB 0.418 32.093 31.700 -0.041 0.000 1.584 97 R N 1.836 122.144 120.500 -0.319 0.000 2.537 97 R HA 0.235 4.575 4.340 0.000 0.000 0.281 97 R C 1.227 177.432 176.300 -0.158 0.000 0.988 97 R CA 0.684 56.605 56.100 -0.299 0.000 1.077 97 R CB -0.462 29.584 30.300 -0.424 0.000 0.932 97 R HN 0.456 nan 8.270 nan 0.000 0.409 98 T N -1.704 112.799 114.554 -0.085 0.000 2.841 98 T HA 0.629 4.979 4.350 0.000 0.000 0.276 98 T C 0.447 175.198 174.700 0.085 0.000 1.003 98 T CA -0.496 61.608 62.100 0.006 0.000 0.995 98 T CB 1.153 70.048 68.868 0.045 0.000 1.260 98 T HN 0.502 nan 8.240 nan 0.000 0.581 99 F N -0.959 119.075 119.950 0.140 0.000 2.656 99 F HA 0.424 4.951 4.527 0.000 0.000 0.384 99 F C 1.499 177.375 175.800 0.126 0.000 0.822 99 F CA 0.125 58.200 58.000 0.125 0.000 0.994 99 F CB 0.543 39.534 39.000 -0.015 0.000 1.019 99 F HN 1.212 nan 8.300 nan 0.000 0.611 100 G N 1.108 110.081 108.800 0.288 0.000 2.697 100 G HA2 -0.083 3.877 3.960 0.000 0.000 0.240 100 G HA3 -0.083 3.877 3.960 0.000 0.000 0.240 100 G C 0.522 175.539 174.900 0.194 0.000 1.346 100 G CA -0.507 44.704 45.100 0.184 0.000 0.887 100 G HN 0.667 nan 8.290 nan 0.000 0.569 101 G N -0.971 107.898 108.800 0.115 0.000 2.803 101 G HA2 0.763 4.723 3.960 0.000 0.000 0.177 101 G HA3 0.763 4.723 3.960 0.000 0.000 0.177 101 G C 0.679 175.565 174.900 -0.023 0.000 1.629 101 G CA 0.723 45.865 45.100 0.070 0.000 1.077 101 G HN 2.186 nan 8.290 nan 0.000 0.556 102 G N -2.993 105.666 108.800 -0.235 0.000 2.649 102 G HA2 0.516 4.476 3.960 0.000 0.000 0.290 102 G HA3 0.516 4.476 3.960 0.000 0.000 0.290 102 G C -1.421 173.307 174.900 -0.287 0.000 1.426 102 G CA -0.259 44.499 45.100 -0.570 0.000 0.794 102 G HN 0.679 nan 8.290 nan 0.000 0.483 103 T N 0.914 115.343 114.554 -0.208 0.000 2.864 103 T HA 0.428 4.779 4.350 0.000 0.000 0.310 103 T C 0.201 174.846 174.700 -0.091 0.000 1.040 103 T CA -0.586 61.480 62.100 -0.057 0.000 0.977 103 T CB 1.584 70.505 68.868 0.089 0.000 0.976 103 T HN 0.556 nan 8.240 nan 0.000 0.459 104 K N 2.115 122.445 120.400 -0.116 0.000 2.234 104 K HA 0.449 4.769 4.320 0.000 0.000 0.251 104 K C -0.834 175.732 176.600 -0.057 0.000 1.011 104 K CA -0.591 55.620 56.287 -0.126 0.000 0.889 104 K CB 0.330 32.775 32.500 -0.092 0.000 1.011 104 K HN 0.376 nan 8.250 nan 0.000 0.505 105 L N 2.247 123.432 121.223 -0.062 0.000 2.620 105 L HA 0.250 4.590 4.340 0.000 0.000 0.261 105 L C -1.032 175.841 176.870 0.005 0.000 0.978 105 L CA 0.093 54.937 54.840 0.005 0.000 0.897 105 L CB 1.432 43.529 42.059 0.062 0.000 1.207 105 L HN 0.689 nan 8.230 nan 0.000 0.425 106 E N 3.329 123.548 120.200 0.032 0.000 2.312 106 E HA 0.583 4.933 4.350 0.000 0.000 0.259 106 E C -0.625 176.020 176.600 0.075 0.000 1.122 106 E CA -0.596 55.839 56.400 0.058 0.000 0.922 106 E CB 1.588 31.351 29.700 0.105 0.000 1.109 106 E HN 0.515 nan 8.360 nan 0.000 0.442 107 I N 0.225 120.850 120.570 0.092 0.000 3.237 107 I HA 0.403 4.573 4.170 0.000 0.000 0.308 107 I C -0.144 176.058 176.117 0.141 0.000 1.093 107 I CA -1.049 60.301 61.300 0.084 0.000 1.001 107 I CB 1.400 39.420 38.000 0.033 0.000 1.245 107 I HN 0.163 nan 8.210 nan 0.000 0.485 108 K N 1.825 122.274 120.400 0.082 0.000 2.207 108 K HA 0.752 5.072 4.320 0.000 0.000 0.255 108 K C -0.909 175.630 176.600 -0.102 0.000 0.941 108 K CA -0.778 55.550 56.287 0.068 0.000 0.825 108 K CB 2.359 34.900 32.500 0.069 0.000 1.119 108 K HN 0.451 nan 8.250 nan 0.000 0.430 109 R N 1.474 121.767 120.500 -0.345 0.000 3.513 109 R HA 0.356 4.696 4.340 0.000 0.000 0.243 109 R C -0.989 174.885 176.300 -0.710 0.000 1.033 109 R CA 0.518 56.368 56.100 -0.418 0.000 1.083 109 R CB 0.090 30.195 30.300 -0.326 0.000 1.246 109 R HN 0.783 nan 8.270 nan 0.000 0.526 110 A N 1.757 124.370 122.820 -0.344 0.000 5.778 110 A HA -0.087 4.234 4.320 0.000 0.000 0.313 110 A C -0.551 176.920 177.584 -0.189 0.000 1.849 110 A CA 1.560 53.465 52.037 -0.219 0.000 0.746 110 A CB -1.325 17.583 19.000 -0.153 0.000 1.308 110 A HN 1.006 nan 8.150 nan 0.000 0.397 111 D N -2.134 118.265 120.400 -0.002 0.000 2.130 111 D HA 0.586 5.226 4.640 0.000 0.000 0.134 111 D C -0.770 175.613 176.300 0.139 0.000 1.051 111 D CA 0.953 55.097 54.000 0.240 0.000 1.052 111 D CB 0.435 41.324 40.800 0.150 0.000 3.248 111 D HN 1.919 nan 8.370 nan 0.000 0.561 112 A N 1.056 124.008 122.820 0.220 0.000 2.599 112 A HA 0.913 5.233 4.320 0.000 0.000 0.290 112 A C -1.139 176.599 177.584 0.255 0.000 1.101 112 A CA -0.036 52.099 52.037 0.163 0.000 0.674 112 A CB 1.334 20.405 19.000 0.119 0.000 1.277 112 A HN 0.591 nan 8.150 nan 0.000 0.419 113 A N 0.775 123.723 122.820 0.213 0.000 2.242 113 A HA 0.921 5.242 4.320 0.000 0.000 0.304 113 A C -2.464 175.313 177.584 0.322 0.000 1.100 113 A CA -1.699 50.514 52.037 0.293 0.000 0.860 113 A CB 0.016 19.116 19.000 0.166 0.000 1.168 113 A HN 0.614 nan 8.150 nan 0.000 0.503 114 P HA 0.343 nan 4.420 nan 0.000 0.277 114 P C -0.740 176.652 177.300 0.153 0.000 1.271 114 P CA 0.018 63.264 63.100 0.242 0.000 0.795 114 P CB 0.723 32.414 31.700 -0.014 0.000 1.101 115 T N 0.203 114.848 114.554 0.151 0.000 2.930 115 T HA 0.366 4.716 4.350 0.000 0.000 0.313 115 T C -0.092 174.671 174.700 0.104 0.000 1.019 115 T CA -0.360 61.804 62.100 0.107 0.000 1.004 115 T CB 0.526 69.462 68.868 0.115 0.000 0.987 115 T HN 0.059 nan 8.240 nan 0.000 0.456 116 V N 2.020 121.965 119.914 0.051 0.000 2.966 116 V HA 0.903 5.023 4.120 0.000 0.000 0.317 116 V C 0.265 176.378 176.094 0.030 0.000 1.070 116 V CA -0.739 61.584 62.300 0.038 0.000 1.008 116 V CB 1.975 33.769 31.823 -0.048 0.000 1.070 116 V HN 0.819 nan 8.190 nan 0.000 0.457 117 S N 1.109 116.836 115.700 0.046 0.000 2.535 117 S HA 0.692 5.162 4.470 0.000 0.000 0.272 117 S C -1.629 172.924 174.600 -0.078 0.000 1.149 117 S CA -0.354 57.833 58.200 -0.023 0.000 0.888 117 S CB 1.522 64.802 63.200 0.133 0.000 1.110 117 S HN 0.590 nan 8.310 nan 0.000 0.463 118 I N 3.540 123.917 120.570 -0.321 0.000 2.493 118 I HA 0.733 4.903 4.170 0.000 0.000 0.298 118 I C -1.650 174.162 176.117 -0.509 0.000 0.998 118 I CA -0.655 60.481 61.300 -0.274 0.000 1.137 118 I CB 1.172 38.952 38.000 -0.367 0.000 1.310 118 I HN 0.592 nan 8.210 nan 0.000 0.445 119 F N 6.973 126.834 119.950 -0.149 0.000 2.540 119 F HA 0.614 5.141 4.527 0.000 0.000 0.317 119 F C -2.243 173.527 175.800 -0.050 0.000 1.104 119 F CA -2.174 55.758 58.000 -0.113 0.000 0.913 119 F CB 1.353 40.232 39.000 -0.202 0.000 1.170 119 F HN 0.284 nan 8.300 nan 0.000 0.450 120 P HA 0.300 nan 4.420 nan 0.000 0.274 120 P C -2.674 174.632 177.300 0.011 0.000 1.231 120 P CA -1.431 61.734 63.100 0.108 0.000 0.790 120 P CB 0.250 32.058 31.700 0.181 0.000 0.951 121 P HA 0.114 nan 4.420 nan 0.000 0.275 121 P C 0.039 177.325 177.300 -0.024 0.000 1.227 121 P CA -0.050 62.955 63.100 -0.158 0.000 0.781 121 P CB 0.440 31.913 31.700 -0.379 0.000 0.906 122 S N 2.152 117.843 115.700 -0.015 0.000 2.573 122 S HA -0.010 4.460 4.470 0.000 0.000 0.277 122 S C 1.592 176.210 174.600 0.030 0.000 1.346 122 S CA -0.373 57.838 58.200 0.018 0.000 1.034 122 S CB 0.239 63.443 63.200 0.008 0.000 0.879 122 S HN 0.446 nan 8.310 nan 0.000 0.528 123 K N 4.484 124.908 120.400 0.040 0.000 2.147 123 K HA -0.138 4.182 4.320 0.000 0.000 0.205 123 K C 1.757 178.375 176.600 0.029 0.000 1.049 123 K CA 1.727 58.039 56.287 0.041 0.000 0.936 123 K CB -0.769 31.753 32.500 0.037 0.000 0.722 123 K HN 0.745 nan 8.250 nan 0.000 0.446 124 I N 1.655 122.237 120.570 0.021 0.000 2.130 124 I HA -0.240 3.930 4.170 0.000 0.000 0.232 124 I C 2.883 179.004 176.117 0.007 0.000 1.064 124 I CA 1.453 62.760 61.300 0.012 0.000 1.338 124 I CB -0.887 37.118 38.000 0.009 0.000 1.084 124 I HN 0.127 nan 8.210 nan 0.000 0.404 125 Q N 1.702 121.500 119.800 -0.003 0.000 2.250 125 Q HA -0.238 4.102 4.340 0.000 0.000 0.215 125 Q C 1.909 177.901 176.000 -0.012 0.000 1.002 125 Q CA 2.143 57.934 55.803 -0.019 0.000 0.910 125 Q CB -0.613 28.101 28.738 -0.040 0.000 0.939 125 Q HN 0.546 nan 8.270 nan 0.000 0.416 126 L N -0.817 120.411 121.223 0.009 0.000 2.007 126 L HA -0.100 4.240 4.340 0.000 0.000 0.205 126 L C 2.052 178.939 176.870 0.029 0.000 1.073 126 L CA 1.795 56.656 54.840 0.036 0.000 0.744 126 L CB -1.191 40.914 42.059 0.076 0.000 0.898 126 L HN 0.233 nan 8.230 nan 0.000 0.435 127 T N -0.285 114.284 114.554 0.025 0.000 3.154 127 T HA -0.123 4.227 4.350 0.000 0.000 0.270 127 T C 1.509 176.216 174.700 0.011 0.000 1.193 127 T CA 1.004 63.115 62.100 0.018 0.000 1.056 127 T CB -0.227 68.650 68.868 0.015 0.000 0.848 127 T HN 0.245 nan 8.240 nan 0.000 0.584 128 S N -0.775 114.930 115.700 0.008 0.000 2.603 128 S HA 0.459 4.929 4.470 0.000 0.000 0.232 128 S C 1.800 176.402 174.600 0.002 0.000 1.016 128 S CA 0.088 58.289 58.200 0.002 0.000 0.976 128 S CB 0.829 64.026 63.200 -0.005 0.000 0.921 128 S HN 0.660 nan 8.310 nan 0.000 0.516 129 G N 1.329 110.134 108.800 0.009 0.000 2.234 129 G HA2 -0.170 3.790 3.960 0.000 0.000 0.235 129 G HA3 -0.170 3.790 3.960 0.000 0.000 0.235 129 G C 0.331 175.235 174.900 0.006 0.000 0.997 129 G CA -0.286 44.821 45.100 0.012 0.000 0.623 129 G HN 0.825 nan 8.290 nan 0.000 0.514 130 G N -0.286 108.508 108.800 -0.010 0.000 2.425 130 G HA2 0.748 4.709 3.960 0.000 0.000 0.302 130 G HA3 0.748 4.709 3.960 0.000 0.000 0.302 130 G C -0.109 174.751 174.900 -0.066 0.000 1.159 130 G CA 0.273 45.350 45.100 -0.038 0.000 0.865 130 G HN 1.614 nan 8.290 nan 0.000 0.515 131 A N 1.120 123.860 122.820 -0.134 0.000 2.815 131 A HA 0.629 4.949 4.320 0.000 0.000 0.318 131 A C -0.033 177.335 177.584 -0.359 0.000 1.186 131 A CA -0.471 51.391 52.037 -0.293 0.000 0.754 131 A CB 0.779 19.558 19.000 -0.369 0.000 1.151 131 A HN 0.567 nan 8.150 nan 0.000 0.452 132 S N 1.129 116.655 115.700 -0.289 0.000 2.410 132 S HA 0.405 4.875 4.470 0.000 0.000 0.304 132 S C 0.018 174.440 174.600 -0.297 0.000 1.095 132 S CA -0.342 57.697 58.200 -0.267 0.000 1.089 132 S CB 0.970 64.069 63.200 -0.168 0.000 0.968 132 S HN 0.530 nan 8.310 nan 0.000 0.480 133 V N 5.237 124.924 119.914 -0.378 0.000 2.304 133 V HA 0.275 4.395 4.120 0.000 0.000 0.269 133 V C -0.043 175.971 176.094 -0.134 0.000 1.036 133 V CA -0.627 61.499 62.300 -0.288 0.000 0.840 133 V CB 0.578 32.146 31.823 -0.425 0.000 1.036 133 V HN 0.654 nan 8.190 nan 0.000 0.466 134 V N 3.478 123.392 119.914 -0.000 0.000 2.481 134 V HA 0.433 4.553 4.120 0.000 0.000 0.286 134 V C 0.109 176.267 176.094 0.105 0.000 1.042 134 V CA -0.509 61.808 62.300 0.028 0.000 0.928 134 V CB 1.623 33.345 31.823 -0.169 0.000 0.986 134 V HN 0.903 nan 8.190 nan 0.000 0.462 135 c N 6.702 125.430 118.600 0.212 0.000 2.346 135 c HA 0.739 5.309 4.570 0.000 0.000 0.326 135 c C -0.678 173.521 174.090 0.181 0.000 1.224 135 c CA -0.598 55.798 56.329 0.112 0.000 1.408 135 c CB -0.335 42.182 42.510 0.012 0.000 2.089 135 c HN 0.668 nan 8.230 nan 0.000 0.456 136 F N 5.457 125.468 119.950 0.102 0.000 2.397 136 F HA 0.727 5.254 4.527 0.000 0.000 0.331 136 F C 0.027 175.843 175.800 0.025 0.000 1.090 136 F CA -1.343 56.687 58.000 0.051 0.000 1.065 136 F CB 1.336 40.377 39.000 0.069 0.000 1.184 136 F HN 0.270 nan 8.300 nan 0.000 0.499 137 L N 4.273 125.631 121.223 0.226 0.000 2.490 137 L HA 0.326 4.666 4.340 0.000 0.000 0.256 137 L C -0.364 176.696 176.870 0.317 0.000 1.089 137 L CA -0.499 54.412 54.840 0.119 0.000 0.916 137 L CB 0.446 42.430 42.059 -0.124 0.000 1.188 137 L HN 0.437 nan 8.230 nan 0.000 0.476 138 N N 1.332 120.206 118.700 0.290 0.000 2.463 138 N HA 0.205 4.945 4.740 0.000 0.000 0.270 138 N C 0.125 175.834 175.510 0.333 0.000 1.205 138 N CA -0.612 52.603 53.050 0.276 0.000 0.974 138 N CB 0.531 39.107 38.487 0.148 0.000 1.197 138 N HN 0.372 nan 8.380 nan 0.000 0.504 139 N N -0.355 118.431 118.700 0.144 0.000 2.730 139 N HA -0.230 4.510 4.740 0.000 0.000 0.266 139 N C -0.672 174.941 175.510 0.171 0.000 0.949 139 N CA 0.698 53.789 53.050 0.068 0.000 0.829 139 N CB -1.550 36.974 38.487 0.062 0.000 0.916 139 N HN 0.394 nan 8.380 nan 0.000 0.558 140 F N -2.977 117.107 119.950 0.222 0.000 2.403 140 F HA 0.690 5.217 4.527 0.000 0.000 0.326 140 F C 1.401 177.471 175.800 0.449 0.000 1.099 140 F CA -1.472 56.696 58.000 0.280 0.000 1.036 140 F CB 0.246 39.353 39.000 0.178 0.000 1.336 140 F HN -0.089 nan 8.300 nan 0.000 0.497 141 Y N 0.798 121.398 120.300 0.499 0.000 3.033 141 Y HA 0.369 4.919 4.550 0.000 0.000 0.491 141 Y C -2.144 173.904 175.900 0.247 0.000 1.358 141 Y CA -1.968 56.333 58.100 0.335 0.000 1.979 141 Y CB -1.068 37.534 38.460 0.237 0.000 1.668 141 Y HN 0.353 nan 8.280 nan 0.000 0.729 142 P HA -0.206 nan 4.420 nan 0.000 0.259 142 P C 0.204 177.241 177.300 -0.439 0.000 1.111 142 P CA 1.266 63.993 63.100 -0.623 0.000 0.758 142 P CB 0.097 31.644 31.700 -0.255 0.000 0.693 143 K N 2.686 122.576 120.400 -0.849 0.000 2.366 143 K HA -0.217 4.104 4.320 0.000 0.000 0.202 143 K C -0.000 176.565 176.600 -0.057 0.000 1.045 143 K CA 1.461 57.305 56.287 -0.739 0.000 0.934 143 K CB -0.294 31.816 32.500 -0.651 0.000 0.746 143 K HN 0.622 nan 8.250 nan 0.000 0.470 144 D N 0.316 120.686 120.400 -0.051 0.000 2.249 144 D HA 0.362 5.002 4.640 0.000 0.000 0.246 144 D C -0.283 176.019 176.300 0.004 0.000 1.114 144 D CA -0.460 53.571 54.000 0.052 0.000 0.854 144 D CB 1.329 42.131 40.800 0.004 0.000 1.132 144 D HN 0.128 nan 8.370 nan 0.000 0.461 145 I N 1.087 121.654 120.570 -0.006 0.000 3.093 145 I HA 0.404 4.574 4.170 0.000 0.000 0.308 145 I C -1.851 174.199 176.117 -0.111 0.000 1.303 145 I CA -0.909 60.248 61.300 -0.238 0.000 0.975 145 I CB 2.283 39.895 38.000 -0.646 0.000 1.286 145 I HN 0.371 nan 8.210 nan 0.000 0.459 146 N N 4.292 122.901 118.700 -0.150 0.000 2.533 146 N HA 0.375 5.115 4.740 0.000 0.000 0.289 146 N C -0.957 174.475 175.510 -0.130 0.000 1.103 146 N CA -0.236 52.759 53.050 -0.091 0.000 0.877 146 N CB 2.455 40.926 38.487 -0.027 0.000 1.419 146 N HN 0.419 nan 8.380 nan 0.000 0.517 147 V N 0.200 120.026 119.914 -0.147 0.000 3.170 147 V HA 0.689 4.809 4.120 0.000 0.000 0.309 147 V C 0.114 176.137 176.094 -0.119 0.000 1.071 147 V CA -0.389 61.802 62.300 -0.181 0.000 1.063 147 V CB 1.434 33.120 31.823 -0.228 0.000 1.123 147 V HN 0.480 nan 8.190 nan 0.000 0.464 148 K N 1.219 121.513 120.400 -0.177 0.000 2.553 148 K HA 0.456 4.776 4.320 0.000 0.000 0.250 148 K C -1.952 174.545 176.600 -0.171 0.000 0.953 148 K CA -0.278 55.957 56.287 -0.086 0.000 0.800 148 K CB 1.478 33.938 32.500 -0.066 0.000 1.243 148 K HN 0.827 nan 8.250 nan 0.000 0.435 149 W N 4.377 125.668 121.300 -0.015 0.000 2.351 149 W HA 0.380 5.040 4.660 0.000 0.000 0.311 149 W C 1.090 177.615 176.519 0.010 0.000 1.168 149 W CA -0.123 57.224 57.345 0.005 0.000 1.200 149 W CB 1.408 30.878 29.460 0.017 0.000 1.221 149 W HN 0.665 nan 8.180 nan 0.000 0.519 150 K N 2.439 122.945 120.400 0.177 0.000 2.266 150 K HA 0.216 4.536 4.320 0.000 0.000 0.209 150 K C 1.138 177.797 176.600 0.098 0.000 1.065 150 K CA 0.443 56.792 56.287 0.103 0.000 0.946 150 K CB 0.304 32.811 32.500 0.012 0.000 1.069 150 K HN 0.570 nan 8.250 nan 0.000 0.472 151 I N -0.140 120.499 120.570 0.115 0.000 4.903 151 I HA -0.512 3.658 4.170 0.000 0.000 0.038 151 I C 0.405 176.377 176.117 -0.243 0.000 0.635 151 I CA 1.969 63.176 61.300 -0.155 0.000 0.236 151 I CB -0.934 36.960 38.000 -0.175 0.000 0.335 151 I HN 0.298 nan 8.210 nan 0.000 0.150 152 D N 0.612 120.866 120.400 -0.243 0.000 2.514 152 D HA 0.308 4.949 4.640 0.000 0.000 0.249 152 D C 0.434 176.684 176.300 -0.083 0.000 1.036 152 D CA 1.496 55.395 54.000 -0.169 0.000 0.911 152 D CB 1.330 42.009 40.800 -0.201 0.000 1.145 152 D HN 0.574 nan 8.370 nan 0.000 0.495 153 G N -0.406 108.352 108.800 -0.070 0.000 2.768 153 G HA2 0.467 4.427 3.960 0.000 0.000 0.297 153 G HA3 0.467 4.427 3.960 0.000 0.000 0.297 153 G C -1.304 173.591 174.900 -0.007 0.000 1.430 153 G CA -0.205 44.878 45.100 -0.029 0.000 1.030 153 G HN -0.057 nan 8.290 nan 0.000 0.553 154 S N -0.195 115.511 115.700 0.011 0.000 2.674 154 S HA 0.260 4.730 4.470 0.000 0.000 0.321 154 S C 0.105 174.726 174.600 0.036 0.000 0.934 154 S CA -0.265 57.956 58.200 0.034 0.000 0.827 154 S CB 1.509 64.748 63.200 0.065 0.000 1.041 154 S HN 0.820 nan 8.310 nan 0.000 0.470 155 E N 3.085 123.304 120.200 0.032 0.000 2.306 155 E HA 0.233 4.583 4.350 0.000 0.000 0.201 155 E C 0.365 176.988 176.600 0.038 0.000 0.874 155 E CA 0.100 56.516 56.400 0.027 0.000 0.972 155 E CB 0.391 30.101 29.700 0.016 0.000 0.957 155 E HN 0.629 nan 8.360 nan 0.000 0.492 156 R N 0.952 121.476 120.500 0.040 0.000 2.531 156 R HA 0.215 4.556 4.340 0.000 0.000 0.260 156 R C 0.061 176.395 176.300 0.057 0.000 1.144 156 R CA -0.566 55.560 56.100 0.043 0.000 1.171 156 R CB 0.303 30.624 30.300 0.034 0.000 1.199 156 R HN 0.030 nan 8.270 nan 0.000 0.594 157 Q N 0.640 120.471 119.800 0.053 0.000 2.427 157 Q HA -0.106 4.234 4.340 0.000 0.000 0.310 157 Q C -0.196 175.833 176.000 0.049 0.000 1.167 157 Q CA 1.038 56.874 55.803 0.055 0.000 0.991 157 Q CB 0.230 28.994 28.738 0.044 0.000 1.287 157 Q HN 0.514 nan 8.270 nan 0.000 0.443 158 N N -1.269 117.455 118.700 0.040 0.000 3.341 158 N HA 0.378 5.118 4.740 0.000 0.000 0.254 158 N C -0.234 175.271 175.510 -0.008 0.000 1.221 158 N CA 0.336 53.399 53.050 0.022 0.000 1.272 158 N CB 0.411 38.916 38.487 0.029 0.000 1.030 158 N HN 0.511 nan 8.380 nan 0.000 0.979 159 G N 0.675 109.447 108.800 -0.047 0.000 5.602 159 G HA2 0.354 4.315 3.960 0.000 0.000 0.197 159 G HA3 0.354 4.315 3.960 0.000 0.000 0.197 159 G C -0.745 174.077 174.900 -0.130 0.000 0.705 159 G CA -0.009 45.047 45.100 -0.073 0.000 0.662 159 G HN 0.317 nan 8.290 nan 0.000 0.365 160 V N -1.080 118.770 119.914 -0.107 0.000 2.716 160 V HA 0.898 5.018 4.120 0.000 0.000 0.304 160 V C -0.353 175.720 176.094 -0.036 0.000 1.053 160 V CA -0.985 61.238 62.300 -0.128 0.000 0.984 160 V CB 1.849 33.649 31.823 -0.038 0.000 1.021 160 V HN 0.115 nan 8.190 nan 0.000 0.467 161 L N 3.555 124.761 121.223 -0.028 0.000 2.422 161 L HA 0.656 4.996 4.340 0.000 0.000 0.264 161 L C -0.566 176.312 176.870 0.012 0.000 0.984 161 L CA -0.623 54.225 54.840 0.013 0.000 0.819 161 L CB 2.394 44.457 42.059 0.007 0.000 1.330 161 L HN 0.808 nan 8.230 nan 0.000 0.410 162 N N 0.869 119.580 118.700 0.019 0.000 2.577 162 N HA 0.686 5.426 4.740 0.000 0.000 0.285 162 N C -1.173 174.360 175.510 0.038 0.000 1.309 162 N CA -0.649 52.331 53.050 -0.117 0.000 0.798 162 N CB 2.267 40.459 38.487 -0.492 0.000 1.463 162 N HN 0.557 nan 8.380 nan 0.000 0.518 163 S N -0.983 114.697 115.700 -0.035 0.000 2.277 163 S HA 0.215 4.685 4.470 0.000 0.000 0.230 163 S C -0.864 173.962 174.600 0.376 0.000 0.893 163 S CA -1.041 57.379 58.200 0.365 0.000 1.044 163 S CB -0.460 62.863 63.200 0.205 0.000 1.252 163 S HN 0.544 nan 8.310 nan 0.000 0.393 164 W N 2.171 123.510 121.300 0.065 0.000 1.902 164 W HA 0.470 5.131 4.660 0.000 0.000 0.360 164 W C 1.239 177.789 176.519 0.052 0.000 1.414 164 W CA -0.095 57.303 57.345 0.088 0.000 1.457 164 W CB 0.338 29.864 29.460 0.109 0.000 1.279 164 W HN 0.693 nan 8.180 nan 0.000 0.665 165 T N -1.864 112.881 114.554 0.318 0.000 2.762 165 T HA 0.250 4.600 4.350 0.000 0.000 0.272 165 T C -0.437 174.339 174.700 0.126 0.000 0.982 165 T CA -0.857 61.331 62.100 0.147 0.000 1.013 165 T CB 1.622 70.521 68.868 0.051 0.000 1.309 165 T HN 0.304 nan 8.240 nan 0.000 0.572 166 D N 0.743 121.153 120.400 0.017 0.000 2.332 166 D HA 0.191 4.831 4.640 0.000 0.000 0.252 166 D C -0.068 176.104 176.300 -0.213 0.000 1.050 166 D CA -0.490 53.489 54.000 -0.035 0.000 0.970 166 D CB 0.832 41.602 40.800 -0.051 0.000 1.141 166 D HN 0.726 nan 8.370 nan 0.000 0.485 167 Q N 1.354 120.950 119.800 -0.341 0.000 2.320 167 Q HA -0.099 4.241 4.340 0.000 0.000 0.311 167 Q C 0.213 176.012 176.000 -0.334 0.000 1.083 167 Q CA 0.328 55.781 55.803 -0.583 0.000 1.001 167 Q CB 0.380 28.901 28.738 -0.360 0.000 1.074 167 Q HN 0.332 nan 8.270 nan 0.000 0.379 168 D N 2.392 122.589 120.400 -0.338 0.000 2.319 168 D HA -0.077 4.563 4.640 0.000 0.000 0.235 168 D C 0.197 176.415 176.300 -0.136 0.000 1.304 168 D CA 0.564 54.449 54.000 -0.192 0.000 0.894 168 D CB 0.856 41.558 40.800 -0.164 0.000 1.183 168 D HN 0.708 nan 8.370 nan 0.000 0.472 169 S N 1.458 117.102 115.700 -0.093 0.000 2.436 169 S HA -0.227 4.244 4.470 0.000 0.000 0.215 169 S C 1.586 176.152 174.600 -0.056 0.000 1.047 169 S CA 1.763 59.926 58.200 -0.062 0.000 1.086 169 S CB -0.295 62.879 63.200 -0.044 0.000 1.072 169 S HN 0.588 nan 8.310 nan 0.000 0.411 170 K N 1.286 121.657 120.400 -0.049 0.000 2.356 170 K HA 0.283 4.603 4.320 0.000 0.000 0.195 170 K C 1.091 177.658 176.600 -0.054 0.000 1.037 170 K CA 0.733 56.995 56.287 -0.042 0.000 1.014 170 K CB -0.207 32.276 32.500 -0.028 0.000 0.815 170 K HN 0.176 nan 8.250 nan 0.000 0.507 171 D N 1.013 121.373 120.400 -0.068 0.000 2.162 171 D HA 0.004 4.644 4.640 0.000 0.000 0.205 171 D C -0.138 176.101 176.300 -0.102 0.000 0.964 171 D CA 1.019 54.975 54.000 -0.074 0.000 0.847 171 D CB 0.202 40.958 40.800 -0.073 0.000 0.988 171 D HN 0.126 nan 8.370 nan 0.000 0.480 172 S N -0.029 115.589 115.700 -0.137 0.000 3.587 172 S HA -0.169 4.301 4.470 0.000 0.000 0.337 172 S C 0.673 175.152 174.600 -0.201 0.000 1.119 172 S CA 0.913 59.011 58.200 -0.170 0.000 0.976 172 S CB -2.035 61.105 63.200 -0.101 0.000 0.922 172 S HN 0.548 nan 8.310 nan 0.000 0.503 173 T N -1.691 112.718 114.554 -0.243 0.000 2.893 173 T HA 0.820 5.171 4.350 0.000 0.000 0.281 173 T C -0.111 174.257 174.700 -0.552 0.000 1.027 173 T CA -0.669 61.352 62.100 -0.133 0.000 0.953 173 T CB 1.043 69.885 68.868 -0.043 0.000 1.434 173 T HN 0.303 nan 8.240 nan 0.000 0.597 174 Y N -1.665 118.412 120.300 -0.371 0.000 2.677 174 Y HA 0.662 5.212 4.550 0.000 0.000 0.334 174 Y C -0.283 175.241 175.900 -0.625 0.000 1.154 174 Y CA -1.300 56.508 58.100 -0.487 0.000 1.070 174 Y CB 2.313 40.422 38.460 -0.585 0.000 1.294 174 Y HN 0.787 nan 8.280 nan 0.000 0.475 175 S N 1.149 116.791 115.700 -0.098 0.000 2.537 175 S HA 0.595 5.065 4.470 0.000 0.000 0.271 175 S C -1.026 173.725 174.600 0.252 0.000 1.148 175 S CA -0.851 57.449 58.200 0.166 0.000 0.868 175 S CB 2.248 65.472 63.200 0.040 0.000 1.115 175 S HN 0.664 nan 8.310 nan 0.000 0.461 176 M N 1.275 121.029 119.600 0.256 0.000 2.752 176 M HA 0.761 5.241 4.480 0.000 0.000 0.285 176 M C -1.369 174.898 176.300 -0.055 0.000 1.140 176 M CA -0.531 54.753 55.300 -0.028 0.000 0.767 176 M CB 2.105 34.533 32.600 -0.287 0.000 1.736 176 M HN 0.721 nan 8.290 nan 0.000 0.452 177 S N 0.879 116.492 115.700 -0.146 0.000 2.333 177 S HA 0.349 4.819 4.470 0.000 0.000 0.250 177 S C -1.618 172.993 174.600 0.019 0.000 0.959 177 S CA -0.634 57.590 58.200 0.040 0.000 1.037 177 S CB 0.638 63.890 63.200 0.087 0.000 1.215 177 S HN 0.634 nan 8.310 nan 0.000 0.410 178 S N 2.751 118.509 115.700 0.097 0.000 2.646 178 S HA 0.844 5.314 4.470 0.000 0.000 0.276 178 S C -0.444 174.297 174.600 0.236 0.000 1.222 178 S CA -0.449 57.864 58.200 0.187 0.000 1.014 178 S CB 1.496 64.963 63.200 0.445 0.000 0.991 178 S HN 0.812 nan 8.310 nan 0.000 0.533 179 T N 2.487 117.083 114.554 0.070 0.000 3.293 179 T HA 0.283 4.633 4.350 0.000 0.000 0.320 179 T C -1.374 173.107 174.700 -0.365 0.000 0.995 179 T CA -0.531 61.515 62.100 -0.090 0.000 1.041 179 T CB 1.022 69.858 68.868 -0.052 0.000 1.058 179 T HN 0.323 nan 8.240 nan 0.000 0.453 180 L N 4.596 125.395 121.223 -0.707 0.000 2.265 180 L HA 0.684 5.024 4.340 0.000 0.000 0.288 180 L C 0.139 176.721 176.870 -0.480 0.000 1.058 180 L CA 0.143 54.494 54.840 -0.816 0.000 0.809 180 L CB 0.543 41.747 42.059 -1.426 0.000 1.179 180 L HN 0.843 nan 8.230 nan 0.000 0.429 181 T N 4.202 118.558 114.554 -0.330 0.000 2.812 181 T HA 0.781 5.131 4.350 0.000 0.000 0.282 181 T C -0.280 174.318 174.700 -0.171 0.000 0.990 181 T CA -0.698 61.263 62.100 -0.231 0.000 0.960 181 T CB 1.118 69.890 68.868 -0.159 0.000 0.948 181 T HN 0.495 nan 8.240 nan 0.000 0.438 182 L N 1.569 122.702 121.223 -0.149 0.000 2.322 182 L HA 0.670 5.010 4.340 0.000 0.000 0.252 182 L C 0.399 177.258 176.870 -0.018 0.000 1.055 182 L CA -1.450 53.354 54.840 -0.059 0.000 0.849 182 L CB 2.444 44.497 42.059 -0.009 0.000 1.446 182 L HN 0.859 nan 8.230 nan 0.000 0.416 183 T N -2.740 111.832 114.554 0.030 0.000 2.907 183 T HA 0.107 4.457 4.350 0.000 0.000 0.298 183 T C 0.818 175.571 174.700 0.088 0.000 1.017 183 T CA -0.522 61.603 62.100 0.041 0.000 1.118 183 T CB 1.468 70.361 68.868 0.040 0.000 0.948 183 T HN 0.709 nan 8.240 nan 0.000 0.531 184 K N 1.965 122.412 120.400 0.079 0.000 2.052 184 K HA -0.280 4.040 4.320 0.000 0.000 0.215 184 K C 1.416 178.096 176.600 0.134 0.000 1.053 184 K CA 2.476 58.839 56.287 0.128 0.000 0.934 184 K CB -0.363 32.184 32.500 0.078 0.000 0.717 184 K HN 0.784 nan 8.250 nan 0.000 0.450 185 D N 0.405 120.849 120.400 0.073 0.000 2.095 185 D HA -0.236 4.404 4.640 0.000 0.000 0.192 185 D C 1.799 178.133 176.300 0.057 0.000 0.990 185 D CA 1.307 55.331 54.000 0.040 0.000 0.836 185 D CB -0.639 40.173 40.800 0.021 0.000 0.979 185 D HN 0.458 nan 8.370 nan 0.000 0.447 186 E N -0.452 119.798 120.200 0.085 0.000 2.393 186 E HA -0.231 4.119 4.350 0.000 0.000 0.201 186 E C 1.741 178.485 176.600 0.240 0.000 1.025 186 E CA 0.617 57.090 56.400 0.123 0.000 0.856 186 E CB -0.039 29.735 29.700 0.123 0.000 0.771 186 E HN 0.342 nan 8.360 nan 0.000 0.526 187 Y N 0.971 121.328 120.300 0.095 0.000 2.343 187 Y HA 0.098 4.648 4.550 0.000 0.000 0.294 187 Y C 0.848 176.848 175.900 0.166 0.000 1.122 187 Y CA 0.913 59.101 58.100 0.148 0.000 1.173 187 Y CB 0.225 38.699 38.460 0.024 0.000 1.077 187 Y HN -0.086 nan 8.280 nan 0.000 0.542 188 E N 0.926 121.049 120.200 -0.130 0.000 2.379 188 E HA -0.004 4.347 4.350 0.000 0.000 0.209 188 E C 1.251 177.758 176.600 -0.156 0.000 1.284 188 E CA -0.092 56.161 56.400 -0.244 0.000 1.333 188 E CB 0.092 29.697 29.700 -0.158 0.000 1.307 188 E HN 0.342 nan 8.360 nan 0.000 0.441 189 R N 0.175 120.599 120.500 -0.127 0.000 2.123 189 R HA 0.046 4.386 4.340 0.000 0.000 0.209 189 R C 0.159 176.103 176.300 -0.592 0.000 1.078 189 R CA 1.031 56.912 56.100 -0.365 0.000 1.028 189 R CB 0.400 30.428 30.300 -0.453 0.000 0.939 189 R HN 0.222 nan 8.270 nan 0.000 0.463 190 H N -2.547 116.507 119.070 -0.026 0.000 2.931 190 H HA 0.323 4.879 4.556 0.000 0.000 0.331 190 H C -0.852 174.410 175.328 -0.110 0.000 1.273 190 H CA -1.156 54.838 56.048 -0.090 0.000 1.171 190 H CB 0.635 30.314 29.762 -0.138 0.000 1.898 190 H HN 0.157 nan 8.280 nan 0.000 0.562 191 N N -0.921 117.775 118.700 -0.007 0.000 2.451 191 N HA 0.234 4.974 4.740 0.000 0.000 0.271 191 N C -1.233 174.187 175.510 -0.149 0.000 1.410 191 N CA -0.487 52.525 53.050 -0.062 0.000 0.884 191 N CB 0.853 39.272 38.487 -0.113 0.000 1.332 191 N HN 0.394 nan 8.380 nan 0.000 0.498 192 S N 0.280 115.788 115.700 -0.320 0.000 2.478 192 S HA 0.423 4.893 4.470 0.000 0.000 0.312 192 S C -1.176 173.095 174.600 -0.548 0.000 1.094 192 S CA -0.572 57.476 58.200 -0.254 0.000 1.081 192 S CB 0.344 63.416 63.200 -0.213 0.000 1.007 192 S HN 0.335 nan 8.310 nan 0.000 0.475 193 Y N 0.985 121.525 120.300 0.401 0.000 2.517 193 Y HA 0.245 4.795 4.550 0.000 0.000 0.328 193 Y C 0.324 176.342 175.900 0.197 0.000 1.130 193 Y CA -0.871 57.462 58.100 0.389 0.000 1.280 193 Y CB 0.896 39.684 38.460 0.546 0.000 1.101 193 Y HN 0.779 nan 8.280 nan 0.000 0.610 194 T N -2.046 112.603 114.554 0.158 0.000 2.909 194 T HA 0.490 4.840 4.350 0.000 0.000 0.286 194 T C -0.221 174.317 174.700 -0.270 0.000 1.002 194 T CA -0.667 61.395 62.100 -0.063 0.000 1.074 194 T CB 1.818 70.648 68.868 -0.064 0.000 0.984 194 T HN 0.561 nan 8.240 nan 0.000 0.495 195 c N 2.768 121.095 118.600 -0.456 0.000 2.417 195 c HA 0.548 5.118 4.570 0.000 0.000 0.324 195 c C -0.360 173.463 174.090 -0.444 0.000 1.240 195 c CA -0.507 55.366 56.329 -0.761 0.000 1.632 195 c CB 0.263 42.256 42.510 -0.863 0.000 2.241 195 c HN 0.997 nan 8.230 nan 0.000 0.499 196 E N 3.832 123.787 120.200 -0.409 0.000 2.149 196 E HA 0.448 4.798 4.350 0.000 0.000 0.255 196 E C -0.544 175.914 176.600 -0.237 0.000 0.888 196 E CA -0.102 56.145 56.400 -0.256 0.000 0.742 196 E CB 1.621 31.211 29.700 -0.184 0.000 1.164 196 E HN 0.822 nan 8.360 nan 0.000 0.422 197 A N 3.100 125.792 122.820 -0.213 0.000 2.302 197 A HA 0.376 4.696 4.320 0.000 0.000 0.295 197 A C 0.003 177.495 177.584 -0.153 0.000 1.235 197 A CA -0.195 51.713 52.037 -0.216 0.000 0.876 197 A CB 0.439 19.308 19.000 -0.217 0.000 1.133 197 A HN 0.377 nan 8.150 nan 0.000 0.533 198 T N 3.027 117.494 114.554 -0.146 0.000 2.770 198 T HA 0.506 4.856 4.350 0.000 0.000 0.283 198 T C -0.481 174.212 174.700 -0.012 0.000 0.988 198 T CA -0.032 62.028 62.100 -0.066 0.000 0.957 198 T CB 0.434 69.269 68.868 -0.055 0.000 0.930 198 T HN 0.800 nan 8.240 nan 0.000 0.443 199 H N 1.018 120.035 119.070 -0.088 0.000 2.908 199 H HA 0.397 4.953 4.556 0.000 0.000 0.350 199 H C 0.976 176.287 175.328 -0.027 0.000 1.217 199 H CA -0.942 55.065 56.048 -0.068 0.000 1.168 199 H CB 1.737 31.454 29.762 -0.075 0.000 1.891 199 H HN 0.516 nan 8.280 nan 0.000 0.566 200 K N 0.638 121.043 120.400 0.008 0.000 2.365 200 K HA -0.104 4.216 4.320 0.000 0.000 0.199 200 K C 1.326 177.762 176.600 -0.273 0.000 1.045 200 K CA 1.425 57.628 56.287 -0.141 0.000 0.962 200 K CB 0.015 32.445 32.500 -0.117 0.000 0.759 200 K HN 0.505 nan 8.250 nan 0.000 0.469 201 T N -0.229 114.015 114.554 -0.516 0.000 2.523 201 T HA -0.097 4.253 4.350 0.000 0.000 0.253 201 T C 0.798 175.436 174.700 -0.102 0.000 1.139 201 T CA 1.537 63.467 62.100 -0.283 0.000 1.230 201 T CB -0.159 68.580 68.868 -0.214 0.000 0.871 201 T HN 0.309 nan 8.240 nan 0.000 0.396 202 S N -1.233 114.440 115.700 -0.044 0.000 2.704 202 S HA 0.452 4.922 4.470 0.000 0.000 0.305 202 S C 1.246 175.838 174.600 -0.013 0.000 1.107 202 S CA -0.162 58.025 58.200 -0.022 0.000 0.993 202 S CB 1.498 64.692 63.200 -0.010 0.000 1.110 202 S HN 0.547 nan 8.310 nan 0.000 0.534 203 T N 1.232 115.780 114.554 -0.011 0.000 2.851 203 T HA 0.087 4.437 4.350 0.000 0.000 0.262 203 T C 0.830 175.524 174.700 -0.010 0.000 1.043 203 T CA 0.560 62.654 62.100 -0.009 0.000 1.140 203 T CB -0.289 68.574 68.868 -0.009 0.000 0.872 203 T HN 0.410 nan 8.240 nan 0.000 0.446 204 S N 3.754 119.447 115.700 -0.012 0.000 2.498 204 S HA 0.197 4.667 4.470 0.000 0.000 0.314 204 S C -2.182 172.405 174.600 -0.023 0.000 1.141 204 S CA -1.272 56.918 58.200 -0.017 0.000 1.087 204 S CB 0.140 63.330 63.200 -0.016 0.000 1.178 204 S HN 0.306 nan 8.310 nan 0.000 0.533 205 P HA -0.112 nan 4.420 nan 0.000 0.191 205 P C -0.178 177.084 177.300 -0.063 0.000 0.942 205 P CA 0.192 63.263 63.100 -0.048 0.000 1.312 205 P CB -0.694 30.971 31.700 -0.058 0.000 1.452 206 I N 2.532 123.069 120.570 -0.054 0.000 3.574 206 I HA -0.202 3.968 4.170 0.000 0.000 0.322 206 I C 1.341 177.401 176.117 -0.094 0.000 1.258 206 I CA 0.663 61.927 61.300 -0.061 0.000 1.420 206 I CB -0.330 37.639 38.000 -0.053 0.000 1.430 206 I HN 0.172 nan 8.210 nan 0.000 0.497 207 V N 8.022 127.880 119.914 -0.092 0.000 2.743 207 V HA 0.546 4.666 4.120 0.000 0.000 0.301 207 V C 0.039 176.054 176.094 -0.132 0.000 1.057 207 V CA -0.278 61.949 62.300 -0.122 0.000 1.006 207 V CB 1.594 33.357 31.823 -0.099 0.000 1.024 207 V HN 0.587 nan 8.190 nan 0.000 0.473 208 K N 3.094 123.385 120.400 -0.180 0.000 2.527 208 K HA 0.605 4.925 4.320 0.000 0.000 0.260 208 K C -0.379 176.051 176.600 -0.283 0.000 0.937 208 K CA 0.049 56.212 56.287 -0.207 0.000 0.826 208 K CB 1.897 34.275 32.500 -0.205 0.000 1.359 208 K HN 0.782 nan 8.250 nan 0.000 0.434 209 S N 0.738 116.217 115.700 -0.368 0.000 7.068 209 S HA 0.244 4.714 4.470 0.000 0.000 0.060 209 S C -1.407 172.500 174.600 -1.156 0.000 1.412 209 S CA -0.197 57.600 58.200 -0.672 0.000 1.149 209 S CB -0.049 62.975 63.200 -0.294 0.000 1.418 209 S HN 0.425 nan 8.310 nan 0.000 0.543 210 F N 2.579 122.520 119.950 -0.014 0.000 2.632 210 F HA 0.482 5.009 4.527 0.000 0.000 0.378 210 F C 0.042 175.832 175.800 -0.017 0.000 1.478 210 F CA -0.701 57.292 58.000 -0.010 0.000 1.089 210 F CB 0.251 39.261 39.000 0.016 0.000 1.917 210 F HN 0.202 nan 8.300 nan 0.000 0.538 211 N N 1.826 120.554 118.700 0.047 0.000 2.471 211 N HA 0.077 4.817 4.740 0.000 0.000 0.205 211 N C 0.480 176.011 175.510 0.034 0.000 1.251 211 N CA 0.408 53.473 53.050 0.026 0.000 0.843 211 N CB 0.184 38.660 38.487 -0.018 0.000 1.044 211 N HN 0.509 nan 8.380 nan 0.000 0.461 212 R N -1.104 119.434 120.500 0.064 0.000 3.142 212 R HA 0.256 4.596 4.340 0.000 0.000 0.260 212 R C -0.485 175.858 176.300 0.071 0.000 1.129 212 R CA -0.670 55.459 56.100 0.050 0.000 0.976 212 R CB 0.363 30.685 30.300 0.037 0.000 1.396 212 R HN -0.014 nan 8.270 nan 0.000 0.434 213 N N 0.000 118.730 118.700 0.050 0.000 1.763 213 N HA 0.000 4.740 4.740 0.000 0.000 0.220 213 N CA 0.000 53.072 53.050 0.037 0.000 0.885 213 N CB 0.000 38.502 38.487 0.024 0.000 1.341 213 N HN 0.000 nan 8.380 nan 0.000 0.667