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 1mck_1_A DATA FIRST_RESID 1 DATA SEQUENCE PSALTQPPSA SGSLGQSVTI ScTGTSSDVG GYNYVSWYQQ HAGKAPKVII DATA SEQUENCE YEVNKRPSGV PDRFSGSKSG NTASLTVSGL QAEDEADYYc SSYEGSDNFV DATA SEQUENCE FGTGTKVTVL GQPKANPTVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADGSPVK AGVETTKPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APTECS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.303 177.300 0.005 0.000 1.155 1 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 2 S N -2.758 112.947 115.700 0.008 0.000 2.688 2 S HA 0.684 5.154 4.470 -0.000 0.000 0.269 2 S C -0.772 173.842 174.600 0.024 0.000 1.060 2 S CA 0.131 58.341 58.200 0.016 0.000 0.844 2 S CB 0.546 63.754 63.200 0.014 0.000 1.095 2 S HN 0.902 nan 8.310 nan 0.000 0.466 3 A N 1.456 124.297 122.820 0.036 0.000 3.711 3 A HA 0.924 5.244 4.320 -0.000 0.000 0.185 3 A C -0.779 176.835 177.584 0.050 0.000 1.697 3 A CA -0.453 51.617 52.037 0.055 0.000 1.787 3 A CB -0.164 18.877 19.000 0.069 0.000 1.545 3 A HN 0.781 nan 8.150 nan 0.000 0.553 4 L N -0.884 120.379 121.223 0.068 0.000 2.434 4 L HA 0.421 4.761 4.340 -0.000 0.000 0.260 4 L C -1.187 175.731 176.870 0.080 0.000 0.983 4 L CA -0.577 54.296 54.840 0.056 0.000 0.820 4 L CB 2.649 44.728 42.059 0.035 0.000 1.361 4 L HN 0.536 nan 8.230 nan 0.000 0.410 5 T N 1.963 116.562 114.554 0.075 0.000 2.753 5 T HA 0.413 4.763 4.350 -0.000 0.000 0.297 5 T C -0.361 174.408 174.700 0.115 0.000 0.981 5 T CA -0.414 61.740 62.100 0.089 0.000 0.956 5 T CB 0.917 69.827 68.868 0.071 0.000 0.936 5 T HN 0.424 nan 8.240 nan 0.000 0.463 6 Q N 3.307 123.190 119.800 0.139 0.000 2.297 6 Q HA 0.541 4.880 4.340 -0.000 0.000 0.269 6 Q C -2.514 173.561 176.000 0.124 0.000 1.051 6 Q CA -2.376 53.528 55.803 0.168 0.000 0.869 6 Q CB 1.848 30.722 28.738 0.228 0.000 1.346 6 Q HN 0.353 nan 8.270 nan 0.000 0.457 7 P HA 0.320 nan 4.420 nan 0.000 0.303 7 P C -2.686 174.659 177.300 0.075 0.000 1.350 7 P CA -2.163 60.985 63.100 0.080 0.000 0.880 7 P CB 1.422 33.161 31.700 0.064 0.000 1.018 8 P HA 0.279 nan 4.420 nan 0.000 0.220 8 P C 0.092 177.420 177.300 0.048 0.000 1.806 8 P CA 0.332 63.468 63.100 0.060 0.000 0.976 8 P CB -0.159 31.578 31.700 0.062 0.000 1.952 9 S N -0.622 115.103 115.700 0.041 0.000 2.631 9 S HA 0.162 4.632 4.470 -0.000 0.000 0.248 9 S C 0.679 175.294 174.600 0.025 0.000 0.949 9 S CA -0.228 57.993 58.200 0.034 0.000 1.470 9 S CB -0.001 63.218 63.200 0.033 0.000 1.248 9 S HN 0.292 nan 8.310 nan 0.000 0.662 10 A N 3.087 125.914 122.820 0.012 0.000 2.625 10 A HA 0.296 4.616 4.320 -0.000 0.000 0.289 10 A C 0.637 178.219 177.584 -0.003 0.000 1.411 10 A CA 0.496 52.525 52.037 -0.013 0.000 1.035 10 A CB -0.784 18.181 19.000 -0.057 0.000 0.992 10 A HN 0.541 nan 8.150 nan 0.000 0.580 11 S N 1.630 117.335 115.700 0.007 0.000 2.541 11 S HA 0.817 5.287 4.470 -0.000 0.000 0.283 11 S C 0.290 174.894 174.600 0.007 0.000 1.196 11 S CA -0.100 58.111 58.200 0.018 0.000 1.062 11 S CB 1.890 65.106 63.200 0.028 0.000 1.009 11 S HN 1.432 nan 8.310 nan 0.000 0.502 12 G N 0.682 109.490 108.800 0.013 0.000 2.708 12 G HA2 0.628 4.588 3.960 -0.000 0.000 0.289 12 G HA3 0.628 4.588 3.960 -0.000 0.000 0.289 12 G C -1.267 173.643 174.900 0.018 0.000 1.416 12 G CA -0.824 44.280 45.100 0.006 0.000 0.829 12 G HN 0.734 nan 8.290 nan 0.000 0.480 13 S N -0.822 114.884 115.700 0.010 0.000 2.593 13 S HA 0.577 5.047 4.470 -0.000 0.000 0.297 13 S C 0.104 174.708 174.600 0.008 0.000 1.112 13 S CA -0.504 57.704 58.200 0.014 0.000 1.043 13 S CB 1.541 64.747 63.200 0.010 0.000 1.054 13 S HN 0.515 nan 8.310 nan 0.000 0.516 14 L N 1.998 123.228 121.223 0.012 0.000 2.516 14 L HA 0.242 4.582 4.340 -0.000 0.000 0.288 14 L C 1.678 178.544 176.870 -0.006 0.000 1.246 14 L CA 1.846 56.690 54.840 0.007 0.000 0.844 14 L CB -0.220 41.845 42.059 0.009 0.000 1.106 14 L HN 1.050 nan 8.230 nan 0.000 0.509 15 G N 0.191 108.983 108.800 -0.013 0.000 2.708 15 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.229 15 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.229 15 G C 0.730 175.613 174.900 -0.028 0.000 1.236 15 G CA 0.480 45.567 45.100 -0.022 0.000 0.749 15 G HN 0.595 nan 8.290 nan 0.000 0.515 16 Q N 0.988 120.775 119.800 -0.022 0.000 2.608 16 Q HA 0.465 4.805 4.340 -0.000 0.000 0.400 16 Q C 1.074 177.051 176.000 -0.038 0.000 1.147 16 Q CA 1.379 57.166 55.803 -0.027 0.000 0.948 16 Q CB 0.164 28.891 28.738 -0.018 0.000 3.498 16 Q HN 1.265 nan 8.270 nan 0.000 0.481 17 S N -2.163 113.513 115.700 -0.040 0.000 2.643 17 S HA 0.523 4.993 4.470 -0.000 0.000 0.266 17 S C -1.443 173.121 174.600 -0.059 0.000 1.130 17 S CA -0.907 57.258 58.200 -0.057 0.000 0.817 17 S CB 1.049 64.206 63.200 -0.071 0.000 1.107 17 S HN 0.438 nan 8.310 nan 0.000 0.471 18 V N 0.083 119.946 119.914 -0.085 0.000 3.130 18 V HA 0.877 4.996 4.120 -0.000 0.000 0.310 18 V C -1.340 174.674 176.094 -0.134 0.000 1.158 18 V CA -0.259 61.982 62.300 -0.098 0.000 1.029 18 V CB 2.462 34.226 31.823 -0.098 0.000 1.057 18 V HN 1.235 nan 8.190 nan 0.000 0.436 19 T N 5.521 120.000 114.554 -0.126 0.000 3.135 19 T HA 0.497 4.847 4.350 -0.000 0.000 0.357 19 T C -0.524 174.100 174.700 -0.127 0.000 1.112 19 T CA -0.026 61.995 62.100 -0.132 0.000 1.290 19 T CB 0.043 68.864 68.868 -0.079 0.000 1.018 19 T HN 0.452 nan 8.240 nan 0.000 0.527 20 I N 2.414 122.859 120.570 -0.208 0.000 2.441 20 I HA 0.291 4.461 4.170 -0.000 0.000 0.287 20 I C 0.673 176.775 176.117 -0.024 0.000 1.049 20 I CA -0.354 60.855 61.300 -0.151 0.000 1.381 20 I CB 1.014 38.845 38.000 -0.283 0.000 1.409 20 I HN 0.431 nan 8.210 nan 0.000 0.523 21 S N 4.931 120.695 115.700 0.106 0.000 2.554 21 S HA 0.403 4.873 4.470 -0.000 0.000 0.278 21 S C -0.448 174.350 174.600 0.330 0.000 1.242 21 S CA -0.764 57.551 58.200 0.192 0.000 1.051 21 S CB 1.568 64.840 63.200 0.121 0.000 0.986 21 S HN 0.804 nan 8.310 nan 0.000 0.502 22 c N 3.375 122.178 118.600 0.338 0.000 2.660 22 c HA 0.600 5.170 4.570 -0.000 0.000 0.336 22 c C -0.291 173.872 174.090 0.121 0.000 1.058 22 c CA -0.396 56.063 56.329 0.217 0.000 1.368 22 c CB -0.756 41.798 42.510 0.073 0.000 1.884 22 c HN 0.840 nan 8.230 nan 0.000 0.454 23 T N 4.730 119.342 114.554 0.096 0.000 2.767 23 T HA 0.691 5.041 4.350 -0.000 0.000 0.284 23 T C 0.741 175.469 174.700 0.047 0.000 0.973 23 T CA 0.177 62.319 62.100 0.069 0.000 0.996 23 T CB 1.642 70.550 68.868 0.066 0.000 0.927 23 T HN 1.028 nan 8.240 nan 0.000 0.456 24 G N 1.695 110.517 108.800 0.037 0.000 3.135 24 G HA2 0.815 4.775 3.960 -0.000 0.000 0.159 24 G HA3 0.815 4.775 3.960 -0.000 0.000 0.159 24 G C -0.341 174.577 174.900 0.029 0.000 1.244 24 G CA -0.488 44.627 45.100 0.025 0.000 0.965 24 G HN 0.889 nan 8.290 nan 0.000 0.599 25 T N -3.205 111.367 114.554 0.029 0.000 2.841 25 T HA 0.510 4.860 4.350 -0.000 0.000 0.296 25 T C -0.339 174.389 174.700 0.046 0.000 1.166 25 T CA -0.318 61.801 62.100 0.031 0.000 1.007 25 T CB 1.374 70.255 68.868 0.021 0.000 1.253 25 T HN 0.540 nan 8.240 nan 0.000 0.511 26 S N 1.262 116.983 115.700 0.034 0.000 4.183 26 S HA 0.456 4.926 4.470 -0.000 0.000 0.195 26 S C 0.475 175.098 174.600 0.037 0.000 1.421 26 S CA -0.660 57.558 58.200 0.029 0.000 0.920 26 S CB -0.901 62.301 63.200 0.004 0.000 1.525 26 S HN 0.719 nan 8.310 nan 0.000 0.447 27 S N 0.450 116.214 115.700 0.107 0.000 2.184 27 S HA 0.029 4.499 4.470 -0.000 0.000 0.253 27 S C 0.183 174.953 174.600 0.284 0.000 0.950 27 S CA 0.079 58.371 58.200 0.153 0.000 1.541 27 S CB 0.195 63.426 63.200 0.051 0.000 1.172 27 S HN 0.695 nan 8.310 nan 0.000 0.577 28 D N 0.381 120.903 120.400 0.203 0.000 2.880 28 D HA 0.252 4.892 4.640 -0.000 0.000 0.168 28 D C 1.377 177.773 176.300 0.161 0.000 1.452 28 D CA -0.036 53.975 54.000 0.019 0.000 1.553 28 D CB -0.443 40.287 40.800 -0.116 0.000 1.386 28 D HN -0.034 nan 8.370 nan 0.000 0.208 29 V N 0.645 120.612 119.914 0.087 0.000 2.407 29 V HA 0.091 4.211 4.120 -0.000 0.000 0.248 29 V C 1.454 177.629 176.094 0.135 0.000 1.055 29 V CA 1.709 64.067 62.300 0.097 0.000 1.049 29 V CB -0.782 31.067 31.823 0.044 0.000 0.662 29 V HN 0.471 nan 8.190 nan 0.000 0.455 30 G N -1.198 107.675 108.800 0.121 0.000 2.475 30 G HA2 0.492 4.452 3.960 -0.000 0.000 0.322 30 G HA3 0.492 4.452 3.960 -0.000 0.000 0.322 30 G C 0.689 175.619 174.900 0.049 0.000 1.044 30 G CA 0.560 45.706 45.100 0.076 0.000 1.047 30 G HN 0.637 nan 8.290 nan 0.000 0.436 31 G N 1.786 110.592 108.800 0.010 0.000 3.465 31 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.196 31 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.196 31 G C 0.033 174.828 174.900 -0.175 0.000 1.170 31 G CA -0.326 44.663 45.100 -0.184 0.000 0.887 31 G HN 0.647 nan 8.290 nan 0.000 0.444 32 Y N 1.518 121.855 120.300 0.063 0.000 2.376 32 Y HA 0.698 5.248 4.550 0.000 0.000 0.325 32 Y C 1.139 177.121 175.900 0.137 0.000 1.199 32 Y CA -1.240 56.940 58.100 0.133 0.000 1.206 32 Y CB 0.704 39.279 38.460 0.191 0.000 1.229 32 Y HN -0.007 nan 8.280 nan 0.000 0.480 33 N N 0.025 118.933 118.700 0.347 0.000 2.356 33 N HA -0.047 4.693 4.740 -0.000 0.000 0.178 33 N C -0.577 175.023 175.510 0.150 0.000 1.075 33 N CA 0.302 53.459 53.050 0.177 0.000 0.889 33 N CB 0.017 38.539 38.487 0.058 0.000 0.999 33 N HN 0.570 nan 8.380 nan 0.000 0.464 34 Y N 1.524 121.880 120.300 0.094 0.000 2.529 34 Y HA 0.112 4.662 4.550 -0.000 0.000 0.342 34 Y C 0.228 176.169 175.900 0.070 0.000 1.249 34 Y CA -0.102 58.047 58.100 0.083 0.000 1.810 34 Y CB -0.289 38.233 38.460 0.103 0.000 1.653 34 Y HN -0.308 nan 8.280 nan 0.000 0.451 35 V N 2.355 122.319 119.914 0.083 0.000 2.448 35 V HA 0.492 4.612 4.120 -0.000 0.000 0.295 35 V C -0.150 175.873 176.094 -0.117 0.000 1.025 35 V CA -0.753 61.519 62.300 -0.047 0.000 0.859 35 V CB 1.826 33.601 31.823 -0.081 0.000 0.988 35 V HN 0.526 nan 8.190 nan 0.000 0.431 36 S N 3.093 118.655 115.700 -0.230 0.000 2.566 36 S HA 0.677 5.147 4.470 -0.000 0.000 0.298 36 S C -1.447 172.841 174.600 -0.519 0.000 1.083 36 S CA -0.650 57.384 58.200 -0.278 0.000 0.978 36 S CB 1.643 64.655 63.200 -0.315 0.000 1.073 36 S HN 0.678 nan 8.310 nan 0.000 0.491 37 W N 1.809 122.977 121.300 -0.220 0.000 2.424 37 W HA 0.500 5.160 4.660 -0.000 0.000 0.318 37 W C -1.244 175.156 176.519 -0.199 0.000 1.016 37 W CA -0.613 56.673 57.345 -0.098 0.000 1.268 37 W CB 0.731 30.200 29.460 0.015 0.000 1.297 37 W HN 0.598 nan 8.180 nan 0.000 0.428 38 Y N 1.886 122.405 120.300 0.365 0.000 2.310 38 Y HA 0.301 4.851 4.550 -0.000 0.000 0.326 38 Y C 0.505 176.435 175.900 0.049 0.000 1.151 38 Y CA -0.658 57.561 58.100 0.199 0.000 1.195 38 Y CB 1.121 39.717 38.460 0.227 0.000 1.210 38 Y HN 0.280 nan 8.280 nan 0.000 0.483 39 Q N 3.138 122.914 119.800 -0.040 0.000 2.316 39 Q HA 0.392 4.732 4.340 -0.000 0.000 0.264 39 Q C -1.521 174.225 176.000 -0.423 0.000 0.987 39 Q CA -0.842 54.603 55.803 -0.597 0.000 0.852 39 Q CB 1.678 30.030 28.738 -0.644 0.000 1.287 39 Q HN 0.813 nan 8.270 nan 0.000 0.448 40 Q N 2.823 122.285 119.800 -0.563 0.000 2.289 40 Q HA 0.295 4.635 4.340 -0.000 0.000 0.270 40 Q C -1.588 174.166 176.000 -0.409 0.000 1.038 40 Q CA -0.687 54.920 55.803 -0.326 0.000 0.812 40 Q CB 1.406 30.119 28.738 -0.041 0.000 1.300 40 Q HN 0.704 nan 8.270 nan 0.000 0.427 41 H N 0.990 119.998 119.070 -0.104 0.000 2.483 41 H HA 0.381 4.937 4.556 -0.000 0.000 0.338 41 H C -0.274 175.023 175.328 -0.051 0.000 1.152 41 H CA 0.029 56.026 56.048 -0.085 0.000 1.264 41 H CB 1.682 31.395 29.762 -0.083 0.000 1.510 41 H HN 0.811 nan 8.280 nan 0.000 0.530 42 A N 1.375 124.255 122.820 0.099 0.000 2.558 42 A HA 0.197 4.517 4.320 -0.000 0.000 0.262 42 A C 1.337 178.942 177.584 0.034 0.000 1.049 42 A CA 0.745 52.811 52.037 0.049 0.000 0.804 42 A CB -1.232 17.789 19.000 0.035 0.000 0.957 42 A HN 1.012 nan 8.150 nan 0.000 0.520 43 G N 1.944 110.760 108.800 0.027 0.000 2.395 43 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.292 43 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.292 43 G C -0.015 174.886 174.900 0.002 0.000 0.953 43 G CA 1.257 46.362 45.100 0.007 0.000 1.207 43 G HN 1.154 nan 8.290 nan 0.000 0.503 44 K N -0.686 119.717 120.400 0.006 0.000 2.318 44 K HA 0.803 5.123 4.320 -0.000 0.000 0.265 44 K C 0.668 177.264 176.600 -0.007 0.000 1.055 44 K CA -0.433 55.859 56.287 0.008 0.000 0.896 44 K CB 1.056 33.581 32.500 0.041 0.000 1.479 44 K HN 0.861 nan 8.250 nan 0.000 0.449 45 A N 1.937 124.753 122.820 -0.007 0.000 2.520 45 A HA 0.309 4.628 4.320 -0.000 0.000 0.235 45 A C -2.286 175.284 177.584 -0.023 0.000 1.065 45 A CA -0.512 51.513 52.037 -0.021 0.000 0.764 45 A CB -0.437 18.557 19.000 -0.011 0.000 1.002 45 A HN 0.445 nan 8.150 nan 0.000 0.502 46 P HA 0.703 nan 4.420 nan 0.000 0.286 46 P C -0.970 176.355 177.300 0.043 0.000 1.292 46 P CA -0.615 62.481 63.100 -0.007 0.000 0.842 46 P CB 1.492 33.176 31.700 -0.027 0.000 1.207 47 K N -0.915 119.552 120.400 0.111 0.000 2.555 47 K HA 0.420 4.740 4.320 -0.000 0.000 0.279 47 K C -1.528 175.188 176.600 0.193 0.000 0.986 47 K CA -0.927 55.447 56.287 0.145 0.000 0.880 47 K CB 1.657 34.183 32.500 0.043 0.000 1.474 47 K HN 0.101 nan 8.250 nan 0.000 0.433 48 V N 5.127 125.109 119.914 0.113 0.000 2.485 48 V HA 0.117 4.237 4.120 -0.000 0.000 0.287 48 V C 0.980 177.057 176.094 -0.028 0.000 1.022 48 V CA 0.722 62.982 62.300 -0.066 0.000 1.067 48 V CB 0.123 31.884 31.823 -0.104 0.000 0.967 48 V HN 0.694 nan 8.190 nan 0.000 0.479 49 I N 4.979 125.542 120.570 -0.012 0.000 3.718 49 I HA 0.399 4.569 4.170 -0.000 0.000 0.297 49 I C 0.355 176.557 176.117 0.143 0.000 1.220 49 I CA 0.391 61.714 61.300 0.038 0.000 1.381 49 I CB 0.520 38.473 38.000 -0.080 0.000 1.238 49 I HN 0.262 nan 8.210 nan 0.000 0.448 50 I N 0.998 121.682 120.570 0.190 0.000 2.569 50 I HA 0.278 4.448 4.170 -0.000 0.000 0.296 50 I C -0.176 176.077 176.117 0.227 0.000 1.028 50 I CA -0.545 60.913 61.300 0.265 0.000 1.082 50 I CB 2.011 40.243 38.000 0.387 0.000 1.264 50 I HN 0.327 nan 8.210 nan 0.000 0.429 51 Y N 2.934 123.226 120.300 -0.014 0.000 2.844 51 Y HA 0.393 4.943 4.550 -0.000 0.000 0.256 51 Y C 0.170 176.008 175.900 -0.103 0.000 1.134 51 Y CA -0.355 57.697 58.100 -0.081 0.000 1.209 51 Y CB 0.142 38.555 38.460 -0.079 0.000 1.418 51 Y HN 0.411 nan 8.280 nan 0.000 0.459 52 E N 2.305 122.142 120.200 -0.605 0.000 2.167 52 E HA 0.387 4.737 4.350 -0.000 0.000 0.247 52 E C 0.500 176.910 176.600 -0.316 0.000 0.961 52 E CA -0.035 56.022 56.400 -0.571 0.000 0.797 52 E CB 1.617 30.827 29.700 -0.817 0.000 1.182 52 E HN 0.353 nan 8.360 nan 0.000 0.437 53 V N 3.577 123.404 119.914 -0.146 0.000 0.586 53 V HA -0.429 3.691 4.120 -0.000 0.000 0.092 53 V C -0.190 175.926 176.094 0.037 0.000 1.846 53 V CA 2.845 65.132 62.300 -0.021 0.000 3.407 53 V CB -0.669 31.144 31.823 -0.017 0.000 0.695 53 V HN 0.828 nan 8.190 nan 0.000 0.719 54 N N -0.368 118.310 118.700 -0.037 0.000 2.371 54 N HA 0.668 5.407 4.740 -0.000 0.000 0.280 54 N C -1.325 174.134 175.510 -0.085 0.000 1.084 54 N CA -0.394 52.652 53.050 -0.007 0.000 0.892 54 N CB 1.691 40.191 38.487 0.022 0.000 1.653 54 N HN 0.645 nan 8.380 nan 0.000 0.480 55 K N 0.885 121.258 120.400 -0.044 0.000 2.774 55 K HA 0.267 4.587 4.320 -0.000 0.000 0.283 55 K C -1.770 174.895 176.600 0.108 0.000 1.050 55 K CA -0.759 55.509 56.287 -0.032 0.000 0.872 55 K CB 1.122 33.507 32.500 -0.192 0.000 1.434 55 K HN 0.440 nan 8.250 nan 0.000 0.372 56 R N 2.120 122.692 120.500 0.119 0.000 2.298 56 R HA 0.354 4.693 4.340 -0.000 0.000 0.310 56 R C -2.416 174.003 176.300 0.199 0.000 1.068 56 R CA -1.414 54.775 56.100 0.147 0.000 0.957 56 R CB 0.505 30.863 30.300 0.096 0.000 1.003 56 R HN 0.247 nan 8.270 nan 0.000 0.454 57 P HA 0.200 nan 4.420 nan 0.000 0.282 57 P C -1.084 176.261 177.300 0.074 0.000 1.249 57 P CA -0.509 62.646 63.100 0.091 0.000 0.806 57 P CB 1.608 33.327 31.700 0.033 0.000 0.984 58 S N 0.864 116.590 115.700 0.043 0.000 2.466 58 S HA 0.534 5.004 4.470 -0.000 0.000 0.313 58 S C 0.819 175.440 174.600 0.034 0.000 1.078 58 S CA 0.450 58.675 58.200 0.042 0.000 1.115 58 S CB -1.103 62.117 63.200 0.034 0.000 1.006 58 S HN 0.801 nan 8.310 nan 0.000 0.487 59 G N 2.661 111.491 108.800 0.049 0.000 2.370 59 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.174 59 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.174 59 G C -0.257 174.688 174.900 0.076 0.000 1.002 59 G CA -0.252 44.877 45.100 0.049 0.000 0.730 59 G HN 0.655 nan 8.290 nan 0.000 0.497 60 V N 2.189 122.159 119.914 0.093 0.000 2.439 60 V HA 0.504 4.624 4.120 -0.000 0.000 0.282 60 V C -1.759 174.448 176.094 0.188 0.000 1.039 60 V CA -1.607 60.786 62.300 0.156 0.000 0.913 60 V CB 1.556 33.471 31.823 0.152 0.000 0.983 60 V HN 0.068 nan 8.190 nan 0.000 0.460 61 P HA 0.107 nan 4.420 nan 0.000 0.268 61 P C 0.254 177.593 177.300 0.064 0.000 1.205 61 P CA -0.246 62.943 63.100 0.149 0.000 0.771 61 P CB 0.366 32.163 31.700 0.163 0.000 0.858 62 D N 1.504 121.899 120.400 -0.008 0.000 2.426 62 D HA -0.217 4.423 4.640 -0.000 0.000 0.218 62 D C 0.898 177.127 176.300 -0.118 0.000 0.978 62 D CA 1.280 55.253 54.000 -0.045 0.000 0.983 62 D CB -0.377 40.397 40.800 -0.043 0.000 0.862 62 D HN 0.308 nan 8.370 nan 0.000 0.498 63 R N -1.674 118.666 120.500 -0.267 0.000 2.518 63 R HA 0.237 4.577 4.340 -0.000 0.000 0.419 63 R C -0.855 175.186 176.300 -0.432 0.000 0.902 63 R CA -0.496 55.411 56.100 -0.321 0.000 1.146 63 R CB 0.353 30.469 30.300 -0.306 0.000 1.652 63 R HN -0.010 nan 8.270 nan 0.000 0.555 64 F N 1.002 120.934 119.950 -0.030 0.000 2.410 64 F HA 0.389 4.916 4.527 -0.000 0.000 0.348 64 F C 0.771 176.530 175.800 -0.069 0.000 1.106 64 F CA -0.512 57.447 58.000 -0.068 0.000 1.163 64 F CB 1.441 40.423 39.000 -0.030 0.000 1.129 64 F HN -0.090 nan 8.300 nan 0.000 0.516 65 S N 1.114 116.829 115.700 0.025 0.000 2.536 65 S HA 0.900 5.370 4.470 -0.000 0.000 0.287 65 S C -0.533 174.032 174.600 -0.060 0.000 1.101 65 S CA -0.851 57.342 58.200 -0.012 0.000 0.950 65 S CB 1.724 64.899 63.200 -0.042 0.000 1.056 65 S HN 0.938 nan 8.310 nan 0.000 0.481 66 G N 0.342 109.146 108.800 0.008 0.000 2.420 66 G HA2 0.631 4.591 3.960 -0.000 0.000 0.331 66 G HA3 0.631 4.591 3.960 -0.000 0.000 0.331 66 G C -0.773 174.166 174.900 0.065 0.000 1.168 66 G CA -0.689 44.450 45.100 0.064 0.000 0.936 66 G HN 1.165 nan 8.290 nan 0.000 0.479 67 S N 0.704 116.461 115.700 0.096 0.000 2.536 67 S HA 0.729 5.199 4.470 -0.000 0.000 0.287 67 S C -0.785 173.881 174.600 0.111 0.000 1.101 67 S CA -0.815 57.429 58.200 0.073 0.000 0.950 67 S CB 2.197 65.422 63.200 0.043 0.000 1.056 67 S HN 0.612 nan 8.310 nan 0.000 0.481 68 K N 1.319 121.764 120.400 0.075 0.000 2.316 68 K HA 0.677 4.997 4.320 -0.000 0.000 0.251 68 K C -1.220 175.412 176.600 0.053 0.000 0.934 68 K CA -0.539 55.793 56.287 0.074 0.000 0.802 68 K CB 1.952 34.490 32.500 0.062 0.000 1.171 68 K HN 0.541 nan 8.250 nan 0.000 0.426 69 S N 1.911 117.644 115.700 0.056 0.000 2.592 69 S HA 0.410 4.880 4.470 -0.000 0.000 0.151 69 S C -0.035 174.590 174.600 0.043 0.000 1.280 69 S CA 0.186 58.411 58.200 0.043 0.000 1.187 69 S CB 0.347 63.571 63.200 0.040 0.000 1.471 69 S HN 1.078 nan 8.310 nan 0.000 0.409 70 G N 3.848 112.671 108.800 0.038 0.000 3.031 70 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.289 70 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.289 70 G C 0.546 175.471 174.900 0.041 0.000 1.393 70 G CA 0.413 45.533 45.100 0.034 0.000 1.010 70 G HN 0.545 nan 8.290 nan 0.000 0.579 71 N N 1.644 120.369 118.700 0.042 0.000 2.336 71 N HA 0.219 4.959 4.740 -0.000 0.000 0.189 71 N C 0.134 175.676 175.510 0.054 0.000 1.113 71 N CA 1.107 54.184 53.050 0.045 0.000 0.858 71 N CB 0.603 39.112 38.487 0.038 0.000 0.970 71 N HN 0.469 nan 8.380 nan 0.000 0.471 72 T N 0.435 115.026 114.554 0.062 0.000 2.812 72 T HA 0.649 4.999 4.350 -0.000 0.000 0.282 72 T C -0.591 174.173 174.700 0.106 0.000 0.990 72 T CA -0.598 61.551 62.100 0.082 0.000 0.960 72 T CB 2.063 70.978 68.868 0.078 0.000 0.948 72 T HN 0.073 nan 8.240 nan 0.000 0.438 73 A N 2.571 125.478 122.820 0.145 0.000 2.306 73 A HA 0.877 5.197 4.320 -0.000 0.000 0.330 73 A C 0.000 177.806 177.584 0.370 0.000 1.146 73 A CA -0.688 51.489 52.037 0.232 0.000 0.827 73 A CB 1.058 20.169 19.000 0.185 0.000 1.178 73 A HN 0.800 nan 8.150 nan 0.000 0.490 74 S N 1.152 117.077 115.700 0.376 0.000 2.548 74 S HA 0.579 5.048 4.470 -0.000 0.000 0.276 74 S C -1.387 173.189 174.600 -0.039 0.000 1.129 74 S CA -0.529 57.796 58.200 0.208 0.000 0.931 74 S CB 1.134 64.379 63.200 0.076 0.000 1.068 74 S HN 1.395 nan 8.310 nan 0.000 0.480 75 L N 3.656 124.553 121.223 -0.543 0.000 2.307 75 L HA 0.781 5.121 4.340 -0.000 0.000 0.284 75 L C -0.620 175.981 176.870 -0.449 0.000 1.023 75 L CA 0.335 54.675 54.840 -0.834 0.000 0.810 75 L CB 1.904 42.887 42.059 -1.795 0.000 1.231 75 L HN 0.829 nan 8.230 nan 0.000 0.423 76 T N 4.862 119.246 114.554 -0.284 0.000 2.864 76 T HA 0.328 4.678 4.350 -0.000 0.000 0.299 76 T C -0.875 173.730 174.700 -0.158 0.000 1.011 76 T CA -0.326 61.657 62.100 -0.195 0.000 0.975 76 T CB 1.224 70.016 68.868 -0.126 0.000 0.962 76 T HN 0.513 nan 8.240 nan 0.000 0.448 77 V N 3.594 123.411 119.914 -0.160 0.000 2.334 77 V HA 0.595 4.715 4.120 -0.000 0.000 0.267 77 V C -0.108 175.900 176.094 -0.143 0.000 1.040 77 V CA -0.050 62.186 62.300 -0.107 0.000 0.866 77 V CB 0.780 32.617 31.823 0.022 0.000 1.019 77 V HN 0.778 nan 8.190 nan 0.000 0.468 78 S N 4.837 120.427 115.700 -0.183 0.000 2.438 78 S HA 0.745 5.215 4.470 -0.000 0.000 0.293 78 S C 0.935 175.444 174.600 -0.151 0.000 1.141 78 S CA 0.449 58.563 58.200 -0.143 0.000 1.080 78 S CB 1.029 64.157 63.200 -0.120 0.000 0.978 78 S HN 1.853 nan 8.310 nan 0.000 0.479 79 G N 2.926 111.663 108.800 -0.104 0.000 2.229 79 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.189 79 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.189 79 G C -0.120 174.745 174.900 -0.059 0.000 1.000 79 G CA -0.574 44.476 45.100 -0.083 0.000 0.663 79 G HN 0.814 nan 8.290 nan 0.000 0.493 80 L N 0.809 122.001 121.223 -0.053 0.000 4.531 80 L HA -0.041 4.299 4.340 -0.000 0.000 0.574 80 L C 0.370 177.246 176.870 0.009 0.000 0.992 80 L CA 1.433 56.266 54.840 -0.012 0.000 0.609 80 L CB -0.405 41.652 42.059 -0.003 0.000 0.455 80 L HN 0.768 nan 8.230 nan 0.000 1.107 81 Q N 3.540 123.360 119.800 0.033 0.000 2.316 81 Q HA 0.783 5.122 4.340 -0.000 0.000 0.264 81 Q C 1.078 177.130 176.000 0.086 0.000 0.987 81 Q CA -0.144 55.688 55.803 0.049 0.000 0.852 81 Q CB 1.128 29.889 28.738 0.040 0.000 1.287 81 Q HN 0.576 nan 8.270 nan 0.000 0.448 82 A N 3.031 125.900 122.820 0.082 0.000 1.792 82 A HA -0.491 3.828 4.320 -0.000 0.000 0.277 82 A C 1.678 179.328 177.584 0.109 0.000 2.778 82 A CA 2.878 54.976 52.037 0.102 0.000 0.839 82 A CB -1.343 17.711 19.000 0.090 0.000 0.828 82 A HN 0.954 nan 8.150 nan 0.000 0.533 83 E N -0.540 119.719 120.200 0.098 0.000 2.267 83 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 83 E C 1.002 177.733 176.600 0.218 0.000 0.998 83 E CA 0.976 57.437 56.400 0.101 0.000 0.830 83 E CB -0.496 29.256 29.700 0.087 0.000 0.751 83 E HN 0.670 nan 8.360 nan 0.000 0.491 84 D N 1.434 121.978 120.400 0.240 0.000 2.354 84 D HA -0.129 4.511 4.640 -0.000 0.000 0.216 84 D C 0.289 176.772 176.300 0.306 0.000 0.970 84 D CA 0.693 54.889 54.000 0.327 0.000 0.905 84 D CB -0.263 40.734 40.800 0.329 0.000 0.903 84 D HN 0.359 nan 8.370 nan 0.000 0.508 85 E N 0.135 120.467 120.200 0.220 0.000 2.493 85 E HA 0.216 4.566 4.350 -0.000 0.000 0.255 85 E C -0.282 176.439 176.600 0.202 0.000 0.999 85 E CA -0.204 56.305 56.400 0.181 0.000 0.934 85 E CB 0.349 30.115 29.700 0.109 0.000 0.940 85 E HN 0.162 nan 8.360 nan 0.000 0.473 86 A N 4.446 127.344 122.820 0.131 0.000 3.251 86 A HA 0.449 4.769 4.320 -0.000 0.000 0.303 86 A C -1.589 175.936 177.584 -0.099 0.000 1.144 86 A CA -0.818 51.161 52.037 -0.098 0.000 0.606 86 A CB 1.171 19.825 19.000 -0.576 0.000 1.494 86 A HN 0.575 nan 8.150 nan 0.000 0.653 87 D N 0.072 120.291 120.400 -0.301 0.000 2.696 87 D HA 0.562 5.202 4.640 -0.000 0.000 0.251 87 D C -1.994 174.002 176.300 -0.507 0.000 1.188 87 D CA 0.362 54.168 54.000 -0.323 0.000 0.876 87 D CB 1.205 41.787 40.800 -0.363 0.000 1.334 87 D HN 0.326 nan 8.370 nan 0.000 0.540 88 Y N 1.776 121.895 120.300 -0.303 0.000 2.356 88 Y HA 0.342 4.892 4.550 -0.000 0.000 0.334 88 Y C -0.282 175.633 175.900 0.025 0.000 0.958 88 Y CA -0.739 57.323 58.100 -0.064 0.000 1.196 88 Y CB 0.670 39.151 38.460 0.035 0.000 1.137 88 Y HN 0.219 nan 8.280 nan 0.000 0.485 89 Y N 1.766 122.343 120.300 0.462 0.000 2.419 89 Y HA 0.555 5.105 4.550 -0.000 0.000 0.328 89 Y C 0.611 176.731 175.900 0.366 0.000 1.162 89 Y CA -1.429 56.916 58.100 0.409 0.000 1.174 89 Y CB 1.024 39.683 38.460 0.331 0.000 1.228 89 Y HN 0.675 nan 8.280 nan 0.000 0.473 90 c N -0.353 118.349 118.600 0.170 0.000 2.349 90 c HA 0.892 5.461 4.570 -0.000 0.000 0.361 90 c C 0.101 174.150 174.090 -0.067 0.000 1.189 90 c CA -0.882 55.216 56.329 -0.386 0.000 2.155 90 c CB 1.183 43.064 42.510 -1.048 0.000 2.336 90 c HN 0.800 nan 8.230 nan 0.000 0.540 91 S N 0.491 116.040 115.700 -0.252 0.000 2.547 91 S HA 0.825 5.295 4.470 -0.000 0.000 0.281 91 S C -0.696 173.797 174.600 -0.179 0.000 1.118 91 S CA -0.190 57.793 58.200 -0.362 0.000 0.947 91 S CB 1.368 64.302 63.200 -0.442 0.000 1.053 91 S HN 1.684 nan 8.310 nan 0.000 0.482 92 S N 3.727 119.352 115.700 -0.125 0.000 2.614 92 S HA 0.478 4.948 4.470 -0.000 0.000 0.288 92 S C -1.044 173.467 174.600 -0.149 0.000 1.137 92 S CA -0.689 57.473 58.200 -0.063 0.000 0.992 92 S CB 0.820 63.963 63.200 -0.095 0.000 1.026 92 S HN 0.736 nan 8.310 nan 0.000 0.486 93 Y N 3.437 123.512 120.300 -0.375 0.000 2.721 93 Y HA 0.161 4.711 4.550 -0.000 0.000 0.329 93 Y C 0.750 176.046 175.900 -1.006 0.000 1.211 93 Y CA 0.164 57.682 58.100 -0.969 0.000 1.512 93 Y CB 0.266 38.144 38.460 -0.969 0.000 1.249 93 Y HN 0.833 nan 8.280 nan 0.000 0.549 94 E N 3.510 122.926 120.200 -1.307 0.000 4.138 94 E HA 0.428 4.777 4.350 -0.000 0.000 0.369 94 E C 0.467 176.108 176.600 -1.598 0.000 0.995 94 E CA -0.330 55.409 56.400 -1.102 0.000 2.264 94 E CB 0.121 29.474 29.700 -0.577 0.000 1.876 94 E HN 0.745 nan 8.360 nan 0.000 0.697 95 G N 0.066 108.365 108.800 -0.836 0.000 3.365 95 G HA2 0.033 3.993 3.960 -0.000 0.000 0.185 95 G HA3 0.033 3.993 3.960 -0.000 0.000 0.185 95 G C -0.437 174.171 174.900 -0.487 0.000 1.565 95 G CA -0.374 44.379 45.100 -0.579 0.000 0.984 95 G HN 0.339 nan 8.290 nan 0.000 0.604 96 S N 1.588 117.173 115.700 -0.192 0.000 3.319 96 S HA -0.050 4.420 4.470 -0.000 0.000 0.201 96 S C -0.035 174.508 174.600 -0.096 0.000 0.445 96 S CA 1.075 59.219 58.200 -0.093 0.000 1.746 96 S CB -0.878 62.281 63.200 -0.068 0.000 0.963 96 S HN 0.508 nan 8.310 nan 0.000 0.424 97 D N 1.002 121.378 120.400 -0.040 0.000 2.782 97 D HA -0.172 4.468 4.640 -0.000 0.000 0.231 97 D C -0.266 176.038 176.300 0.007 0.000 1.163 97 D CA 1.115 55.142 54.000 0.045 0.000 0.680 97 D CB -1.042 39.798 40.800 0.067 0.000 1.062 97 D HN 0.608 nan 8.370 nan 0.000 0.425 98 N N -0.143 118.442 118.700 -0.193 0.000 2.354 98 N HA 0.355 5.095 4.740 -0.000 0.000 0.287 98 N C -0.595 174.743 175.510 -0.286 0.000 1.016 98 N CA -0.352 52.616 53.050 -0.137 0.000 0.871 98 N CB 0.904 39.313 38.487 -0.130 0.000 1.299 98 N HN -0.115 nan 8.380 nan 0.000 0.482 99 F N 0.882 120.798 119.950 -0.056 0.000 2.420 99 F HA 0.383 4.910 4.527 -0.000 0.000 0.342 99 F C 0.574 176.274 175.800 -0.168 0.000 1.113 99 F CA -0.727 57.199 58.000 -0.123 0.000 1.059 99 F CB 1.553 40.489 39.000 -0.106 0.000 1.128 99 F HN 0.000 nan 8.300 nan 0.000 0.475 100 V N 5.274 125.131 119.914 -0.094 0.000 2.667 100 V HA 0.567 4.687 4.120 -0.000 0.000 0.308 100 V C -1.016 174.955 176.094 -0.205 0.000 1.048 100 V CA -0.647 61.617 62.300 -0.060 0.000 0.928 100 V CB 1.578 33.371 31.823 -0.050 0.000 1.004 100 V HN 0.579 nan 8.190 nan 0.000 0.444 101 F N 2.826 122.795 119.950 0.033 0.000 2.572 101 F HA 0.837 5.364 4.527 -0.000 0.000 0.342 101 F C 0.957 176.781 175.800 0.040 0.000 1.064 101 F CA 0.061 58.081 58.000 0.033 0.000 1.008 101 F CB 1.686 40.664 39.000 -0.037 0.000 1.303 101 F HN 0.642 nan 8.300 nan 0.000 0.492 102 G N -0.468 108.520 108.800 0.314 0.000 2.491 102 G HA2 0.392 4.352 3.960 -0.000 0.000 0.327 102 G HA3 0.392 4.352 3.960 -0.000 0.000 0.327 102 G C 0.371 175.454 174.900 0.305 0.000 1.189 102 G CA -0.438 44.812 45.100 0.250 0.000 0.956 102 G HN 0.579 nan 8.290 nan 0.000 0.491 103 T N -0.080 114.619 114.554 0.241 0.000 2.833 103 T HA 0.263 4.613 4.350 -0.000 0.000 0.269 103 T C 1.311 176.200 174.700 0.316 0.000 1.054 103 T CA 1.854 64.092 62.100 0.230 0.000 1.135 103 T CB -0.725 68.236 68.868 0.154 0.000 0.869 103 T HN 1.873 nan 8.240 nan 0.000 0.466 104 G N 0.270 109.258 108.800 0.313 0.000 2.699 104 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.686 104 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.686 104 G C -0.559 174.380 174.900 0.064 0.000 1.301 104 G CA -0.619 44.562 45.100 0.134 0.000 0.816 104 G HN 0.335 nan 8.290 nan 0.000 0.595 105 T N 0.987 115.540 114.554 -0.002 0.000 2.881 105 T HA 0.568 4.918 4.350 -0.000 0.000 0.290 105 T C 0.037 174.753 174.700 0.027 0.000 1.000 105 T CA -0.674 61.457 62.100 0.052 0.000 0.978 105 T CB 1.958 70.877 68.868 0.086 0.000 0.997 105 T HN 0.670 nan 8.240 nan 0.000 0.443 106 K N 2.479 122.899 120.400 0.033 0.000 2.258 106 K HA 0.566 4.886 4.320 -0.000 0.000 0.284 106 K C -0.817 175.828 176.600 0.074 0.000 1.051 106 K CA -0.480 55.835 56.287 0.045 0.000 0.923 106 K CB 0.590 33.113 32.500 0.039 0.000 1.046 106 K HN 0.339 nan 8.250 nan 0.000 0.474 107 V N 3.266 123.252 119.914 0.121 0.000 2.483 107 V HA 0.362 4.482 4.120 -0.000 0.000 0.295 107 V C -0.217 175.940 176.094 0.106 0.000 1.035 107 V CA -0.654 61.713 62.300 0.111 0.000 0.896 107 V CB 1.803 33.711 31.823 0.143 0.000 0.986 107 V HN 0.793 nan 8.190 nan 0.000 0.447 108 T N 3.670 118.270 114.554 0.077 0.000 2.886 108 T HA 0.594 4.944 4.350 -0.000 0.000 0.292 108 T C -0.439 174.308 174.700 0.079 0.000 1.012 108 T CA -0.359 61.791 62.100 0.084 0.000 0.982 108 T CB 1.854 70.768 68.868 0.076 0.000 1.018 108 T HN 0.366 nan 8.240 nan 0.000 0.451 109 V N 3.830 123.804 119.914 0.100 0.000 2.713 109 V HA 0.670 4.790 4.120 -0.000 0.000 0.307 109 V C -0.553 175.605 176.094 0.106 0.000 1.052 109 V CA -0.794 61.563 62.300 0.094 0.000 0.967 109 V CB 1.488 33.374 31.823 0.105 0.000 1.019 109 V HN 0.634 nan 8.190 nan 0.000 0.459 110 L N 1.267 122.536 121.223 0.077 0.000 2.350 110 L HA 0.854 5.194 4.340 -0.000 0.000 0.260 110 L C 0.850 177.744 176.870 0.040 0.000 1.015 110 L CA 0.427 55.307 54.840 0.068 0.000 0.821 110 L CB 1.690 43.779 42.059 0.050 0.000 1.370 110 L HN 0.863 nan 8.230 nan 0.000 0.416 111 G N -0.049 108.763 108.800 0.020 0.000 2.148 111 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.254 111 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.254 111 G C 0.041 174.915 174.900 -0.043 0.000 0.981 111 G CA -0.123 44.971 45.100 -0.011 0.000 0.670 111 G HN 0.563 nan 8.290 nan 0.000 0.528 112 Q N 0.634 120.397 119.800 -0.061 0.000 2.295 112 Q HA 0.407 4.747 4.340 -0.000 0.000 0.259 112 Q C -2.330 173.439 176.000 -0.384 0.000 0.976 112 Q CA -1.691 54.017 55.803 -0.160 0.000 0.923 112 Q CB 0.713 29.402 28.738 -0.082 0.000 1.185 112 Q HN 0.184 nan 8.270 nan 0.000 0.410 113 P HA -0.129 nan 4.420 nan 0.000 0.263 113 P C -0.868 176.178 177.300 -0.424 0.000 1.175 113 P CA 0.284 63.235 63.100 -0.250 0.000 0.761 113 P CB 0.389 32.010 31.700 -0.131 0.000 0.794 114 K N 1.760 122.014 120.400 -0.244 0.000 2.143 114 K HA 0.729 5.049 4.320 -0.000 0.000 0.272 114 K C -0.749 175.883 176.600 0.054 0.000 1.001 114 K CA -0.734 55.491 56.287 -0.104 0.000 0.915 114 K CB 1.041 33.560 32.500 0.032 0.000 1.047 114 K HN 0.309 nan 8.250 nan 0.000 0.458 115 A N 3.105 126.039 122.820 0.190 0.000 2.355 115 A HA 0.473 4.793 4.320 -0.000 0.000 0.317 115 A C -1.085 176.542 177.584 0.072 0.000 1.094 115 A CA -1.071 51.050 52.037 0.140 0.000 0.764 115 A CB 0.641 19.721 19.000 0.133 0.000 1.230 115 A HN 0.775 nan 8.150 nan 0.000 0.448 116 N N 2.483 121.186 118.700 0.004 0.000 2.499 116 N HA 0.439 5.179 4.740 -0.000 0.000 0.281 116 N C -2.706 172.719 175.510 -0.141 0.000 1.098 116 N CA -1.008 51.959 53.050 -0.138 0.000 0.979 116 N CB 0.957 39.462 38.487 0.029 0.000 1.121 116 N HN 0.369 nan 8.380 nan 0.000 0.466 117 P HA 0.120 nan 4.420 nan 0.000 0.272 117 P C -0.424 176.856 177.300 -0.033 0.000 1.223 117 P CA -0.065 62.984 63.100 -0.086 0.000 0.784 117 P CB 0.373 31.939 31.700 -0.224 0.000 0.923 118 T N 1.230 115.800 114.554 0.027 0.000 2.749 118 T HA 0.295 4.645 4.350 -0.000 0.000 0.295 118 T C -0.012 174.696 174.700 0.013 0.000 0.936 118 T CA -0.295 61.816 62.100 0.019 0.000 1.060 118 T CB 0.176 69.067 68.868 0.039 0.000 0.904 118 T HN 0.043 nan 8.240 nan 0.000 0.500 119 V N 4.681 124.583 119.914 -0.019 0.000 2.313 119 V HA 0.342 4.462 4.120 -0.000 0.000 0.278 119 V C 0.260 176.333 176.094 -0.036 0.000 1.017 119 V CA -0.700 61.581 62.300 -0.031 0.000 0.823 119 V CB 1.279 33.057 31.823 -0.075 0.000 1.010 119 V HN 0.963 nan 8.190 nan 0.000 0.443 120 T N 6.633 121.187 114.554 0.001 0.000 2.788 120 T HA 0.473 4.823 4.350 -0.000 0.000 0.296 120 T C -0.243 174.406 174.700 -0.085 0.000 1.009 120 T CA -0.253 61.793 62.100 -0.090 0.000 0.949 120 T CB 0.965 69.775 68.868 -0.097 0.000 0.946 120 T HN 0.353 nan 8.240 nan 0.000 0.453 121 L N 4.190 125.314 121.223 -0.165 0.000 2.305 121 L HA 0.515 4.855 4.340 -0.000 0.000 0.281 121 L C -1.138 175.625 176.870 -0.179 0.000 1.085 121 L CA -0.543 54.262 54.840 -0.059 0.000 0.813 121 L CB 0.419 42.443 42.059 -0.057 0.000 1.157 121 L HN 0.590 nan 8.230 nan 0.000 0.436 122 F N 5.219 125.199 119.950 0.049 0.000 2.445 122 F HA 0.424 4.951 4.527 -0.000 0.000 0.348 122 F C -1.866 173.923 175.800 -0.018 0.000 1.125 122 F CA -2.356 55.657 58.000 0.022 0.000 0.983 122 F CB 1.100 40.108 39.000 0.012 0.000 1.198 122 F HN 0.319 nan 8.300 nan 0.000 0.436 123 P HA 0.140 nan 4.420 nan 0.000 0.274 123 P C -2.637 174.599 177.300 -0.107 0.000 1.231 123 P CA -1.582 61.480 63.100 -0.063 0.000 0.790 123 P CB 0.164 31.909 31.700 0.075 0.000 0.951 124 P HA -0.031 nan 4.420 nan 0.000 0.258 124 P C 0.331 177.577 177.300 -0.090 0.000 1.187 124 P CA 0.471 63.406 63.100 -0.275 0.000 0.767 124 P CB -0.193 31.204 31.700 -0.504 0.000 0.770 125 S N 2.057 117.730 115.700 -0.046 0.000 2.568 125 S HA 0.039 4.509 4.470 -0.000 0.000 0.282 125 S C 1.594 176.203 174.600 0.015 0.000 1.338 125 S CA -0.016 58.187 58.200 0.004 0.000 1.045 125 S CB 0.026 63.225 63.200 -0.002 0.000 0.873 125 S HN 0.478 nan 8.310 nan 0.000 0.516 126 S N 2.529 118.253 115.700 0.041 0.000 2.426 126 S HA -0.343 4.127 4.470 -0.000 0.000 0.259 126 S C 1.811 176.426 174.600 0.026 0.000 1.096 126 S CA 1.799 60.026 58.200 0.044 0.000 1.219 126 S CB -1.124 62.100 63.200 0.040 0.000 1.124 126 S HN 0.944 nan 8.310 nan 0.000 0.436 127 E N 1.763 121.969 120.200 0.010 0.000 2.072 127 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 127 E C 1.974 178.568 176.600 -0.010 0.000 0.985 127 E CA 1.024 57.424 56.400 -0.000 0.000 0.801 127 E CB -0.699 28.996 29.700 -0.008 0.000 0.750 127 E HN 0.659 nan 8.360 nan 0.000 0.452 128 E N 0.881 121.067 120.200 -0.024 0.000 2.108 128 E HA -0.195 4.155 4.350 -0.000 0.000 0.203 128 E C 2.357 178.942 176.600 -0.024 0.000 1.022 128 E CA 1.374 57.748 56.400 -0.044 0.000 0.823 128 E CB -0.186 29.470 29.700 -0.074 0.000 0.744 128 E HN 0.313 nan 8.360 nan 0.000 0.456 129 L N 0.074 121.298 121.223 0.001 0.000 2.056 129 L HA -0.206 4.134 4.340 -0.000 0.000 0.207 129 L C 2.660 179.547 176.870 0.029 0.000 1.078 129 L CA 1.028 55.889 54.840 0.035 0.000 0.749 129 L CB -0.304 41.801 42.059 0.077 0.000 0.901 129 L HN 0.078 nan 8.230 nan 0.000 0.433 130 Q N -0.173 119.639 119.800 0.021 0.000 2.170 130 Q HA -0.154 4.186 4.340 -0.000 0.000 0.203 130 Q C 2.229 178.234 176.000 0.008 0.000 0.976 130 Q CA 1.818 57.630 55.803 0.016 0.000 0.858 130 Q CB -0.176 28.569 28.738 0.012 0.000 0.907 130 Q HN 0.520 nan 8.270 nan 0.000 0.433 131 A N -0.081 122.739 122.820 -0.000 0.000 2.072 131 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 131 A C 0.891 178.473 177.584 -0.004 0.000 1.156 131 A CA 0.944 52.977 52.037 -0.007 0.000 0.701 131 A CB -0.087 18.902 19.000 -0.019 0.000 0.816 131 A HN 0.622 nan 8.150 nan 0.000 0.458 132 N N -1.448 117.254 118.700 0.002 0.000 3.049 132 N HA -0.136 4.604 4.740 -0.000 0.000 0.243 132 N C -0.625 174.887 175.510 0.002 0.000 1.053 132 N CA 0.823 53.879 53.050 0.011 0.000 0.869 132 N CB -1.197 37.298 38.487 0.013 0.000 1.114 132 N HN 0.760 nan 8.380 nan 0.000 0.547 133 K N 0.107 120.496 120.400 -0.018 0.000 2.267 133 K HA 0.863 5.183 4.320 -0.000 0.000 0.246 133 K C -0.812 175.747 176.600 -0.068 0.000 0.954 133 K CA -0.626 55.636 56.287 -0.041 0.000 0.824 133 K CB 2.396 34.862 32.500 -0.058 0.000 1.167 133 K HN 0.148 nan 8.250 nan 0.000 0.431 134 A N 1.367 124.125 122.820 -0.104 0.000 2.371 134 A HA 0.685 5.005 4.320 -0.000 0.000 0.311 134 A C -1.017 176.421 177.584 -0.243 0.000 1.068 134 A CA -0.683 51.235 52.037 -0.198 0.000 0.744 134 A CB 1.550 20.407 19.000 -0.238 0.000 1.239 134 A HN 0.727 nan 8.150 nan 0.000 0.435 135 T N 1.024 115.409 114.554 -0.281 0.000 2.912 135 T HA 0.628 4.978 4.350 -0.000 0.000 0.299 135 T C -1.060 173.486 174.700 -0.258 0.000 1.052 135 T CA -0.412 61.528 62.100 -0.266 0.000 0.996 135 T CB 1.277 69.982 68.868 -0.272 0.000 1.070 135 T HN 0.362 nan 8.240 nan 0.000 0.465 136 L N 2.304 123.404 121.223 -0.204 0.000 2.319 136 L HA 0.581 4.921 4.340 -0.000 0.000 0.281 136 L C -0.639 176.335 176.870 0.174 0.000 1.005 136 L CA -0.635 54.196 54.840 -0.015 0.000 0.828 136 L CB 1.920 44.014 42.059 0.058 0.000 1.227 136 L HN 0.533 nan 8.230 nan 0.000 0.415 137 V N 2.461 122.531 119.914 0.260 0.000 2.328 137 V HA 0.231 4.351 4.120 -0.000 0.000 0.278 137 V C -0.146 176.246 176.094 0.497 0.000 1.021 137 V CA -0.614 61.874 62.300 0.313 0.000 0.838 137 V CB 1.448 33.298 31.823 0.046 0.000 0.999 137 V HN 0.844 nan 8.190 nan 0.000 0.447 138 c N 7.498 126.433 118.600 0.558 0.000 2.281 138 c HA 0.551 5.121 4.570 -0.000 0.000 0.336 138 c C 0.064 174.320 174.090 0.275 0.000 1.217 138 c CA -0.595 55.919 56.329 0.307 0.000 1.730 138 c CB -0.426 42.116 42.510 0.055 0.000 2.338 138 c HN 0.774 nan 8.230 nan 0.000 0.521 139 L N 8.390 129.787 121.223 0.291 0.000 2.282 139 L HA 0.534 4.874 4.340 -0.000 0.000 0.287 139 L C -0.365 176.603 176.870 0.163 0.000 1.075 139 L CA 0.187 55.176 54.840 0.248 0.000 0.839 139 L CB 0.309 42.582 42.059 0.356 0.000 1.219 139 L HN 0.590 nan 8.230 nan 0.000 0.434 140 I N 4.824 125.474 120.570 0.133 0.000 2.287 140 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 140 I C 0.519 176.780 176.117 0.240 0.000 1.069 140 I CA 0.261 61.596 61.300 0.060 0.000 1.237 140 I CB 0.591 38.530 38.000 -0.101 0.000 1.418 140 I HN 0.686 nan 8.210 nan 0.000 0.481 141 S N 3.201 119.046 115.700 0.241 0.000 2.726 141 S HA 0.503 4.973 4.470 -0.000 0.000 0.308 141 S C 0.279 175.092 174.600 0.355 0.000 1.115 141 S CA -0.527 57.857 58.200 0.306 0.000 0.965 141 S CB 1.450 64.757 63.200 0.177 0.000 1.145 141 S HN 0.626 nan 8.310 nan 0.000 0.532 142 D N -0.052 120.489 120.400 0.234 0.000 2.882 142 D HA -0.137 4.503 4.640 -0.000 0.000 0.229 142 D C -0.242 176.179 176.300 0.201 0.000 1.167 142 D CA 1.376 55.467 54.000 0.151 0.000 0.759 142 D CB -1.687 39.175 40.800 0.103 0.000 1.088 142 D HN 0.498 nan 8.370 nan 0.000 0.425 143 F N -0.880 119.099 119.950 0.047 0.000 2.380 143 F HA 0.693 5.220 4.527 -0.000 0.000 0.319 143 F C -0.265 175.709 175.800 0.290 0.000 1.113 143 F CA -1.343 56.649 58.000 -0.013 0.000 1.056 143 F CB 0.740 39.601 39.000 -0.233 0.000 1.289 143 F HN -0.084 nan 8.300 nan 0.000 0.515 144 Y N 1.209 121.716 120.300 0.344 0.000 2.337 144 Y HA 0.413 4.963 4.550 -0.000 0.000 0.318 144 Y C -3.110 173.037 175.900 0.411 0.000 1.258 144 Y CA -3.140 55.163 58.100 0.338 0.000 1.132 144 Y CB 1.367 39.955 38.460 0.214 0.000 1.307 144 Y HN 0.389 nan 8.280 nan 0.000 0.428 145 P HA 0.267 nan 4.420 nan 0.000 0.296 145 P C 0.351 177.689 177.300 0.063 0.000 1.295 145 P CA 0.603 63.882 63.100 0.300 0.000 0.754 145 P CB 0.736 32.535 31.700 0.164 0.000 1.311 146 G N -1.651 106.861 108.800 -0.480 0.000 3.518 146 G HA2 0.427 4.387 3.960 -0.000 0.000 0.273 146 G HA3 0.427 4.387 3.960 -0.000 0.000 0.273 146 G C -0.090 174.757 174.900 -0.088 0.000 1.199 146 G CA 0.035 44.743 45.100 -0.654 0.000 0.899 146 G HN 0.601 nan 8.290 nan 0.000 0.533 147 A N 0.025 122.869 122.820 0.039 0.000 2.288 147 A HA 0.783 5.102 4.320 -0.000 0.000 0.320 147 A C -1.118 176.514 177.584 0.081 0.000 1.217 147 A CA -0.677 51.380 52.037 0.033 0.000 0.840 147 A CB 2.045 21.020 19.000 -0.042 0.000 1.179 147 A HN 0.581 nan 8.150 nan 0.000 0.504 148 V N 2.656 122.599 119.914 0.047 0.000 2.882 148 V HA 0.546 4.666 4.120 -0.000 0.000 0.295 148 V C -0.264 175.796 176.094 -0.056 0.000 1.273 148 V CA -0.242 62.026 62.300 -0.053 0.000 0.949 148 V CB 2.691 34.300 31.823 -0.358 0.000 1.071 148 V HN 1.142 nan 8.190 nan 0.000 0.432 149 T N 3.601 118.123 114.554 -0.053 0.000 2.948 149 T HA 0.845 5.195 4.350 -0.000 0.000 0.285 149 T C -0.681 173.994 174.700 -0.043 0.000 1.019 149 T CA -0.766 61.315 62.100 -0.031 0.000 1.013 149 T CB 2.184 71.044 68.868 -0.014 0.000 1.117 149 T HN 0.496 nan 8.240 nan 0.000 0.533 150 V N 0.311 120.223 119.914 -0.003 0.000 2.789 150 V HA 0.813 4.933 4.120 -0.000 0.000 0.311 150 V C -0.739 175.388 176.094 0.055 0.000 1.073 150 V CA -0.764 61.540 62.300 0.006 0.000 0.921 150 V CB 1.799 33.670 31.823 0.080 0.000 1.009 150 V HN 1.301 nan 8.190 nan 0.000 0.426 151 A N 3.655 126.467 122.820 -0.013 0.000 2.475 151 A HA 0.912 5.232 4.320 -0.000 0.000 0.301 151 A C -1.953 175.576 177.584 -0.093 0.000 1.059 151 A CA -0.510 51.557 52.037 0.050 0.000 0.710 151 A CB 1.292 20.296 19.000 0.008 0.000 1.288 151 A HN 0.729 nan 8.150 nan 0.000 0.408 152 W N 0.591 121.905 121.300 0.023 0.000 2.736 152 W HA 0.739 5.399 4.660 -0.000 0.000 0.355 152 W C -0.087 176.459 176.519 0.045 0.000 1.102 152 W CA -0.335 57.044 57.345 0.057 0.000 1.164 152 W CB 1.862 31.373 29.460 0.084 0.000 1.422 152 W HN 0.580 nan 8.180 nan 0.000 0.572 153 K N 0.605 121.160 120.400 0.258 0.000 2.513 153 K HA 0.542 4.862 4.320 -0.000 0.000 0.251 153 K C 0.337 176.841 176.600 -0.160 0.000 0.939 153 K CA -0.596 55.725 56.287 0.057 0.000 0.793 153 K CB 2.335 34.830 32.500 -0.008 0.000 1.241 153 K HN 0.460 nan 8.250 nan 0.000 0.431 154 A N 1.927 124.617 122.820 -0.217 0.000 1.877 154 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 154 A C 0.125 177.422 177.584 -0.478 0.000 1.186 154 A CA 1.583 53.330 52.037 -0.483 0.000 0.620 154 A CB -0.006 18.942 19.000 -0.086 0.000 0.822 154 A HN 0.753 nan 8.150 nan 0.000 0.443 155 D N -4.225 116.071 120.400 -0.173 0.000 3.102 155 D HA 0.342 4.982 4.640 -0.000 0.000 0.130 155 D C 0.606 176.890 176.300 -0.026 0.000 0.974 155 D CA 1.130 55.099 54.000 -0.053 0.000 1.775 155 D CB -0.198 40.642 40.800 0.067 0.000 1.204 155 D HN 0.730 nan 8.370 nan 0.000 0.835 156 G N 2.123 110.903 108.800 -0.034 0.000 5.260 156 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.276 156 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.276 156 G C 0.745 175.637 174.900 -0.013 0.000 1.357 156 G CA 0.758 45.847 45.100 -0.018 0.000 1.008 156 G HN 1.010 nan 8.290 nan 0.000 0.777 157 S N 3.397 119.095 115.700 -0.004 0.000 2.559 157 S HA 0.443 4.913 4.470 -0.000 0.000 0.282 157 S C -1.821 172.784 174.600 0.008 0.000 1.336 157 S CA 0.354 58.559 58.200 0.008 0.000 1.037 157 S CB 0.826 64.038 63.200 0.020 0.000 0.853 157 S HN 0.431 nan 8.310 nan 0.000 0.523 158 P HA 0.394 nan 4.420 nan 0.000 0.280 158 P C -1.422 175.920 177.300 0.071 0.000 1.272 158 P CA -0.662 62.466 63.100 0.046 0.000 0.819 158 P CB 0.738 32.465 31.700 0.045 0.000 1.122 159 V N 2.336 122.322 119.914 0.120 0.000 2.305 159 V HA 0.214 4.334 4.120 -0.000 0.000 0.275 159 V C 0.798 176.967 176.094 0.125 0.000 1.020 159 V CA -0.335 62.053 62.300 0.148 0.000 0.811 159 V CB 0.792 32.768 31.823 0.255 0.000 1.031 159 V HN 0.585 nan 8.190 nan 0.000 0.439 160 K N 3.088 123.532 120.400 0.074 0.000 2.681 160 K HA 0.641 4.961 4.320 -0.000 0.000 0.211 160 K C -0.329 176.280 176.600 0.014 0.000 1.075 160 K CA -0.048 56.268 56.287 0.048 0.000 1.141 160 K CB 1.314 33.838 32.500 0.040 0.000 0.896 160 K HN 0.572 nan 8.250 nan 0.000 0.470 161 A N -0.945 121.876 122.820 0.002 0.000 2.517 161 A HA 0.613 4.933 4.320 -0.000 0.000 0.297 161 A C 0.505 178.046 177.584 -0.071 0.000 1.050 161 A CA -0.095 51.924 52.037 -0.029 0.000 0.694 161 A CB 1.131 20.130 19.000 -0.002 0.000 1.277 161 A HN 0.469 nan 8.150 nan 0.000 0.400 162 G N -0.030 108.703 108.800 -0.112 0.000 2.232 162 G HA2 0.026 3.986 3.960 -0.000 0.000 0.226 162 G HA3 0.026 3.986 3.960 -0.000 0.000 0.226 162 G C 0.684 175.411 174.900 -0.288 0.000 0.996 162 G CA 0.562 45.566 45.100 -0.159 0.000 0.626 162 G HN 2.301 nan 8.290 nan 0.000 0.509 163 V N 1.464 121.175 119.914 -0.337 0.000 2.461 163 V HA 0.702 4.822 4.120 -0.000 0.000 0.275 163 V C -0.583 175.221 176.094 -0.484 0.000 1.047 163 V CA -0.424 61.571 62.300 -0.508 0.000 0.955 163 V CB 1.498 33.044 31.823 -0.462 0.000 0.988 163 V HN 0.221 nan 8.190 nan 0.000 0.471 164 E N 3.896 123.613 120.200 -0.805 0.000 2.187 164 E HA 0.462 4.812 4.350 -0.000 0.000 0.268 164 E C -0.539 175.756 176.600 -0.509 0.000 0.896 164 E CA -0.182 55.793 56.400 -0.709 0.000 0.766 164 E CB 1.846 30.973 29.700 -0.954 0.000 1.142 164 E HN 0.798 nan 8.360 nan 0.000 0.408 165 T N 1.454 115.884 114.554 -0.207 0.000 2.930 165 T HA 0.260 4.610 4.350 -0.000 0.000 0.313 165 T C -0.318 174.390 174.700 0.013 0.000 1.019 165 T CA -0.629 61.450 62.100 -0.034 0.000 1.004 165 T CB 0.177 69.074 68.868 0.049 0.000 0.987 165 T HN 0.490 nan 8.240 nan 0.000 0.456 166 T N 3.200 117.787 114.554 0.055 0.000 2.932 166 T HA 0.446 4.796 4.350 -0.000 0.000 0.312 166 T C -0.056 174.700 174.700 0.093 0.000 1.071 166 T CA -0.475 61.668 62.100 0.072 0.000 1.128 166 T CB 0.476 69.400 68.868 0.093 0.000 0.984 166 T HN 0.413 nan 8.240 nan 0.000 0.549 167 K N 2.698 123.149 120.400 0.085 0.000 2.208 167 K HA 0.484 4.804 4.320 -0.000 0.000 0.247 167 K C -2.672 174.000 176.600 0.121 0.000 0.953 167 K CA -2.372 53.977 56.287 0.103 0.000 0.837 167 K CB 1.346 33.887 32.500 0.068 0.000 1.131 167 K HN 0.507 nan 8.250 nan 0.000 0.431 168 P HA 0.179 nan 4.420 nan 0.000 0.269 168 P C -0.486 176.928 177.300 0.190 0.000 1.252 168 P CA 0.089 63.312 63.100 0.204 0.000 0.780 168 P CB 0.460 32.291 31.700 0.219 0.000 0.829 169 S N 2.547 118.334 115.700 0.145 0.000 2.626 169 S HA 0.254 4.724 4.470 -0.000 0.000 0.257 169 S C 0.317 174.926 174.600 0.016 0.000 1.288 169 S CA -0.383 57.867 58.200 0.083 0.000 0.980 169 S CB 0.513 63.733 63.200 0.033 0.000 0.975 169 S HN 0.330 nan 8.310 nan 0.000 0.577 170 K N 1.174 121.483 120.400 -0.151 0.000 2.316 170 K HA 0.358 4.678 4.320 -0.000 0.000 0.251 170 K C -0.497 175.941 176.600 -0.271 0.000 0.934 170 K CA -0.601 55.437 56.287 -0.416 0.000 0.802 170 K CB 1.817 33.991 32.500 -0.543 0.000 1.171 170 K HN 0.722 nan 8.250 nan 0.000 0.426 171 Q N -0.024 119.611 119.800 -0.274 0.000 2.572 171 Q HA 0.345 4.685 4.340 -0.000 0.000 0.284 171 Q C 0.385 176.283 176.000 -0.170 0.000 1.091 171 Q CA -0.747 54.953 55.803 -0.172 0.000 0.840 171 Q CB 1.340 30.012 28.738 -0.109 0.000 1.433 171 Q HN 0.404 nan 8.270 nan 0.000 0.471 172 S N 0.267 115.896 115.700 -0.118 0.000 2.461 172 S HA -0.175 4.295 4.470 -0.000 0.000 0.249 172 S C 0.774 175.323 174.600 -0.085 0.000 1.012 172 S CA 1.994 60.136 58.200 -0.098 0.000 0.982 172 S CB -0.620 62.546 63.200 -0.057 0.000 0.764 172 S HN 0.725 nan 8.310 nan 0.000 0.506 173 N N 0.215 118.864 118.700 -0.084 0.000 2.282 173 N HA 0.091 4.831 4.740 -0.000 0.000 0.240 173 N C 0.036 175.510 175.510 -0.060 0.000 1.182 173 N CA 0.486 53.506 53.050 -0.050 0.000 0.874 173 N CB -1.250 37.226 38.487 -0.019 0.000 1.126 173 N HN 0.447 nan 8.380 nan 0.000 0.516 174 N N -0.218 118.400 118.700 -0.136 0.000 2.708 174 N HA -0.292 4.448 4.740 -0.000 0.000 0.249 174 N C -1.354 174.043 175.510 -0.189 0.000 1.097 174 N CA 1.025 53.964 53.050 -0.187 0.000 0.710 174 N CB -1.076 37.366 38.487 -0.075 0.000 1.032 174 N HN 0.500 nan 8.380 nan 0.000 0.551 175 K N 0.259 120.541 120.400 -0.197 0.000 2.259 175 K HA 0.420 4.740 4.320 -0.000 0.000 0.249 175 K C -0.857 175.538 176.600 -0.341 0.000 0.942 175 K CA -0.698 55.498 56.287 -0.151 0.000 0.816 175 K CB 0.806 33.313 32.500 0.011 0.000 1.155 175 K HN 0.136 nan 8.250 nan 0.000 0.428 176 Y N 0.498 120.524 120.300 -0.456 0.000 2.307 176 Y HA 0.540 5.090 4.550 -0.000 0.000 0.324 176 Y C 0.224 175.665 175.900 -0.764 0.000 1.238 176 Y CA -0.522 57.163 58.100 -0.692 0.000 1.280 176 Y CB 1.614 39.476 38.460 -0.998 0.000 1.248 176 Y HN 0.521 nan 8.280 nan 0.000 0.508 177 A N 1.150 123.855 122.820 -0.191 0.000 2.459 177 A HA 0.890 5.210 4.320 -0.000 0.000 0.296 177 A C -1.331 176.428 177.584 0.291 0.000 1.039 177 A CA -0.252 51.881 52.037 0.161 0.000 0.698 177 A CB 0.885 19.942 19.000 0.095 0.000 1.261 177 A HN 0.915 nan 8.150 nan 0.000 0.405 178 A N 1.161 124.262 122.820 0.469 0.000 2.527 178 A HA 0.995 5.315 4.320 -0.000 0.000 0.293 178 A C -0.190 177.531 177.584 0.228 0.000 1.117 178 A CA 0.030 52.265 52.037 0.329 0.000 0.723 178 A CB 1.497 20.733 19.000 0.393 0.000 1.313 178 A HN 2.270 nan 8.150 nan 0.000 0.411 179 S N -0.316 115.495 115.700 0.185 0.000 2.588 179 S HA 0.874 5.344 4.470 -0.000 0.000 0.275 179 S C -0.677 174.050 174.600 0.211 0.000 1.130 179 S CA -0.081 58.233 58.200 0.190 0.000 0.855 179 S CB 1.531 64.831 63.200 0.167 0.000 1.116 179 S HN 1.842 nan 8.310 nan 0.000 0.472 180 S N 0.690 116.573 115.700 0.306 0.000 2.549 180 S HA 0.805 5.275 4.470 -0.000 0.000 0.280 180 S C -1.360 173.503 174.600 0.439 0.000 1.109 180 S CA -0.897 57.523 58.200 0.367 0.000 0.905 180 S CB 1.038 64.589 63.200 0.584 0.000 1.081 180 S HN 1.479 nan 8.310 nan 0.000 0.477 181 Y N 0.435 120.669 120.300 -0.110 0.000 2.421 181 Y HA 0.744 5.294 4.550 -0.000 0.000 0.339 181 Y C -1.687 173.699 175.900 -0.855 0.000 0.996 181 Y CA -1.452 56.393 58.100 -0.425 0.000 1.046 181 Y CB 1.063 39.393 38.460 -0.216 0.000 1.226 181 Y HN 0.769 nan 8.280 nan 0.000 0.445 182 L N 4.995 125.626 121.223 -0.987 0.000 2.272 182 L HA 0.537 4.877 4.340 -0.000 0.000 0.289 182 L C -0.604 176.072 176.870 -0.325 0.000 1.032 182 L CA -0.660 53.715 54.840 -0.776 0.000 0.810 182 L CB 1.454 42.959 42.059 -0.923 0.000 1.205 182 L HN 0.950 nan 8.230 nan 0.000 0.422 183 S N 6.001 121.602 115.700 -0.166 0.000 2.422 183 S HA 0.703 5.172 4.470 -0.000 0.000 0.308 183 S C -0.594 173.922 174.600 -0.139 0.000 1.097 183 S CA -0.832 57.313 58.200 -0.093 0.000 1.099 183 S CB 1.069 64.290 63.200 0.035 0.000 0.976 183 S HN 0.406 nan 8.310 nan 0.000 0.471 184 L N -0.758 120.366 121.223 -0.164 0.000 2.415 184 L HA 0.823 5.163 4.340 -0.000 0.000 0.256 184 L C 0.044 176.874 176.870 -0.066 0.000 1.010 184 L CA -1.054 53.715 54.840 -0.119 0.000 0.826 184 L CB 0.424 42.371 42.059 -0.186 0.000 1.405 184 L HN 0.600 nan 8.230 nan 0.000 0.410 185 T N -2.307 112.244 114.554 -0.005 0.000 2.930 185 T HA 0.380 4.730 4.350 -0.000 0.000 0.306 185 T C -1.909 172.849 174.700 0.096 0.000 1.045 185 T CA -0.975 61.145 62.100 0.035 0.000 1.134 185 T CB 0.743 69.639 68.868 0.046 0.000 0.961 185 T HN 0.647 nan 8.240 nan 0.000 0.545 186 P HA -0.070 nan 4.420 nan 0.000 0.219 186 P C 1.277 178.713 177.300 0.226 0.000 1.146 186 P CA 0.803 64.043 63.100 0.233 0.000 0.808 186 P CB 0.104 31.913 31.700 0.183 0.000 0.779 187 E N 0.203 120.490 120.200 0.146 0.000 2.037 187 E HA -0.260 4.090 4.350 -0.000 0.000 0.214 187 E C 2.088 178.800 176.600 0.187 0.000 1.041 187 E CA 1.607 58.083 56.400 0.126 0.000 0.872 187 E CB -1.274 28.484 29.700 0.097 0.000 0.785 187 E HN 0.323 nan 8.360 nan 0.000 0.476 188 Q N -0.491 119.438 119.800 0.215 0.000 2.156 188 Q HA -0.247 4.093 4.340 -0.000 0.000 0.211 188 Q C 2.073 178.357 176.000 0.473 0.000 0.995 188 Q CA 1.939 57.939 55.803 0.328 0.000 0.877 188 Q CB -0.523 28.353 28.738 0.230 0.000 0.920 188 Q HN 0.534 nan 8.270 nan 0.000 0.416 189 W N 1.289 122.656 121.300 0.112 0.000 2.332 189 W HA -0.242 4.418 4.660 -0.000 0.000 0.321 189 W C 1.646 178.271 176.519 0.178 0.000 1.219 189 W CA 1.147 58.551 57.345 0.098 0.000 1.277 189 W CB -0.014 29.456 29.460 0.017 0.000 1.161 189 W HN 0.025 nan 8.180 nan 0.000 0.476 190 K N 0.538 120.919 120.400 -0.032 0.000 2.366 190 K HA -0.123 4.197 4.320 -0.000 0.000 0.198 190 K C 2.304 178.855 176.600 -0.082 0.000 1.044 190 K CA 1.244 57.397 56.287 -0.222 0.000 0.973 190 K CB -0.072 32.341 32.500 -0.145 0.000 0.767 190 K HN 0.149 nan 8.250 nan 0.000 0.475 191 S N -0.061 115.670 115.700 0.053 0.000 2.356 191 S HA -0.118 4.352 4.470 -0.000 0.000 0.223 191 S C 0.931 175.499 174.600 -0.052 0.000 1.032 191 S CA 0.594 58.800 58.200 0.009 0.000 1.005 191 S CB -0.390 62.825 63.200 0.027 0.000 0.867 191 S HN 0.213 nan 8.310 nan 0.000 0.449 192 H N 0.496 119.611 119.070 0.075 0.000 2.508 192 H HA 0.323 4.879 4.556 -0.000 0.000 0.358 192 H C 1.402 176.719 175.328 -0.018 0.000 1.212 192 H CA -0.380 55.701 56.048 0.055 0.000 1.356 192 H CB 0.836 30.676 29.762 0.130 0.000 1.525 192 H HN 0.201 nan 8.280 nan 0.000 0.578 193 R N 0.429 120.981 120.500 0.087 0.000 2.119 193 R HA 0.027 4.367 4.340 -0.000 0.000 0.222 193 R C -0.427 175.903 176.300 0.050 0.000 1.088 193 R CA 0.569 56.682 56.100 0.022 0.000 0.984 193 R CB 0.423 30.725 30.300 0.003 0.000 0.884 193 R HN 0.472 nan 8.270 nan 0.000 0.447 194 S N -2.471 113.294 115.700 0.108 0.000 2.622 194 S HA 0.294 4.764 4.470 -0.000 0.000 0.275 194 S C -2.150 172.520 174.600 0.117 0.000 1.112 194 S CA -0.654 57.648 58.200 0.171 0.000 0.837 194 S CB 0.869 64.131 63.200 0.104 0.000 1.082 194 S HN 0.176 nan 8.310 nan 0.000 0.456 195 Y N 1.223 121.666 120.300 0.239 0.000 2.341 195 Y HA 0.609 5.158 4.550 -0.000 0.000 0.338 195 Y C 0.466 176.442 175.900 0.127 0.000 0.965 195 Y CA -0.131 58.094 58.100 0.209 0.000 1.108 195 Y CB 1.994 40.637 38.460 0.306 0.000 1.180 195 Y HN 0.573 nan 8.280 nan 0.000 0.458 196 S N 1.622 117.397 115.700 0.126 0.000 2.690 196 S HA 0.509 4.979 4.470 -0.000 0.000 0.291 196 S C -1.273 173.170 174.600 -0.261 0.000 1.138 196 S CA -0.596 57.585 58.200 -0.031 0.000 1.013 196 S CB 1.424 64.587 63.200 -0.062 0.000 1.053 196 S HN 0.721 nan 8.310 nan 0.000 0.539 197 c N 2.648 120.972 118.600 -0.459 0.000 2.356 197 c HA 0.494 5.064 4.570 -0.000 0.000 0.324 197 c C -0.338 173.495 174.090 -0.428 0.000 1.167 197 c CA -0.445 55.402 56.329 -0.803 0.000 1.420 197 c CB -0.386 41.566 42.510 -0.929 0.000 2.036 197 c HN 0.893 nan 8.230 nan 0.000 0.435 198 Q N 3.850 123.435 119.800 -0.359 0.000 2.278 198 Q HA 0.681 5.021 4.340 -0.000 0.000 0.257 198 Q C -1.216 174.674 176.000 -0.184 0.000 0.928 198 Q CA -0.214 55.467 55.803 -0.203 0.000 0.932 198 Q CB 1.430 30.089 28.738 -0.132 0.000 1.221 198 Q HN 0.692 nan 8.270 nan 0.000 0.434 199 V N 3.340 123.167 119.914 -0.146 0.000 2.577 199 V HA 0.412 4.532 4.120 -0.000 0.000 0.303 199 V C -0.723 175.316 176.094 -0.092 0.000 1.042 199 V CA -0.662 61.558 62.300 -0.134 0.000 0.872 199 V CB 2.194 33.918 31.823 -0.166 0.000 0.998 199 V HN 0.817 nan 8.190 nan 0.000 0.423 200 T N 3.508 118.020 114.554 -0.070 0.000 2.791 200 T HA 0.556 4.906 4.350 -0.000 0.000 0.288 200 T C -0.899 173.812 174.700 0.019 0.000 0.999 200 T CA -0.407 61.678 62.100 -0.025 0.000 0.952 200 T CB 0.739 69.590 68.868 -0.028 0.000 0.938 200 T HN 0.796 nan 8.240 nan 0.000 0.444 201 H N 2.080 121.110 119.070 -0.067 0.000 2.924 201 H HA 0.316 4.872 4.556 -0.000 0.000 0.333 201 H C -0.181 175.149 175.328 0.004 0.000 0.979 201 H CA -0.375 55.651 56.048 -0.037 0.000 1.326 201 H CB 0.668 30.400 29.762 -0.050 0.000 1.600 201 H HN 0.493 nan 8.280 nan 0.000 0.520 202 E N 4.037 124.063 120.200 -0.290 0.000 2.202 202 E HA -0.268 4.082 4.350 -0.000 0.000 0.214 202 E C 1.165 177.740 176.600 -0.042 0.000 1.303 202 E CA 1.476 57.771 56.400 -0.175 0.000 0.714 202 E CB -1.573 28.023 29.700 -0.175 0.000 1.130 202 E HN 1.174 nan 8.360 nan 0.000 0.356 203 G N -0.931 107.853 108.800 -0.026 0.000 2.284 203 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.247 203 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.247 203 G C 0.455 175.363 174.900 0.014 0.000 1.012 203 G CA 0.365 45.463 45.100 -0.004 0.000 0.618 203 G HN 0.412 nan 8.290 nan 0.000 0.521 204 S N 2.386 118.111 115.700 0.042 0.000 2.423 204 S HA 0.517 4.987 4.470 -0.000 0.000 0.302 204 S C 0.548 175.169 174.600 0.035 0.000 1.143 204 S CA 0.457 58.686 58.200 0.048 0.000 1.080 204 S CB 0.728 63.977 63.200 0.081 0.000 1.081 204 S HN 0.494 nan 8.310 nan 0.000 0.522 205 T N 3.385 117.943 114.554 0.007 0.000 2.889 205 T HA 0.500 4.850 4.350 -0.000 0.000 0.291 205 T C -0.006 174.679 174.700 -0.024 0.000 0.995 205 T CA -0.532 61.560 62.100 -0.013 0.000 1.092 205 T CB 1.053 69.908 68.868 -0.022 0.000 0.954 205 T HN 0.276 nan 8.240 nan 0.000 0.506 206 V N 2.035 121.922 119.914 -0.045 0.000 2.876 206 V HA 0.614 4.734 4.120 -0.000 0.000 0.312 206 V C -0.456 175.590 176.094 -0.079 0.000 1.085 206 V CA -0.877 61.389 62.300 -0.058 0.000 0.945 206 V CB 2.157 33.940 31.823 -0.066 0.000 1.017 206 V HN 0.945 nan 8.190 nan 0.000 0.428 207 E N 2.862 123.016 120.200 -0.077 0.000 2.263 207 E HA 0.538 4.888 4.350 -0.000 0.000 0.268 207 E C -1.392 175.154 176.600 -0.091 0.000 0.884 207 E CA -0.756 55.586 56.400 -0.096 0.000 0.766 207 E CB 1.567 31.221 29.700 -0.077 0.000 1.196 207 E HN 0.472 nan 8.360 nan 0.000 0.416 208 K N 2.396 122.725 120.400 -0.119 0.000 2.259 208 K HA 0.518 4.838 4.320 -0.000 0.000 0.252 208 K C -0.961 175.588 176.600 -0.086 0.000 0.936 208 K CA -0.734 55.495 56.287 -0.097 0.000 0.810 208 K CB 2.135 34.569 32.500 -0.109 0.000 1.143 208 K HN 0.574 nan 8.250 nan 0.000 0.427 209 T N 0.244 114.776 114.554 -0.037 0.000 2.912 209 T HA 0.449 4.799 4.350 -0.000 0.000 0.288 209 T C -0.869 173.868 174.700 0.062 0.000 1.030 209 T CA -0.696 61.411 62.100 0.012 0.000 1.020 209 T CB 2.123 70.999 68.868 0.013 0.000 1.056 209 T HN 0.226 nan 8.240 nan 0.000 0.480 210 V N 1.428 121.432 119.914 0.150 0.000 2.638 210 V HA 0.791 4.911 4.120 -0.000 0.000 0.306 210 V C -1.002 175.292 176.094 0.335 0.000 1.052 210 V CA -0.620 61.821 62.300 0.234 0.000 0.885 210 V CB 1.488 33.459 31.823 0.247 0.000 0.999 210 V HN 1.173 nan 8.190 nan 0.000 0.424 211 A N 7.330 130.303 122.820 0.254 0.000 2.330 211 A HA 0.918 5.238 4.320 -0.000 0.000 0.327 211 A C -2.786 174.870 177.584 0.120 0.000 1.155 211 A CA -1.975 50.154 52.037 0.154 0.000 0.803 211 A CB 1.484 20.523 19.000 0.063 0.000 1.208 211 A HN 0.659 nan 8.150 nan 0.000 0.477 212 P HA 0.034 nan 4.420 nan 0.000 0.252 212 P C 0.573 177.820 177.300 -0.088 0.000 1.183 212 P CA 1.258 64.137 63.100 -0.368 0.000 0.973 212 P CB 0.269 31.495 31.700 -0.790 0.000 0.990 213 T N -0.815 113.772 114.554 0.054 0.000 3.661 213 T HA 0.099 4.449 4.350 -0.000 0.000 0.243 213 T C 0.911 175.662 174.700 0.085 0.000 0.931 213 T CA 0.175 62.304 62.100 0.048 0.000 1.115 213 T CB 0.155 69.048 68.868 0.041 0.000 1.115 213 T HN 0.253 nan 8.240 nan 0.000 0.378 214 E N 0.122 120.392 120.200 0.117 0.000 4.308 214 E HA -0.359 3.991 4.350 -0.000 0.000 0.178 214 E C 1.023 177.677 176.600 0.091 0.000 1.202 214 E CA 1.372 57.852 56.400 0.133 0.000 2.440 214 E CB -1.981 27.837 29.700 0.196 0.000 1.767 214 E HN 0.710 nan 8.360 nan 0.000 0.455 215 C N -1.480 117.866 119.300 0.077 0.000 5.887 215 C HA -0.244 4.216 4.460 -0.000 0.000 0.327 215 C C 1.585 176.615 174.990 0.067 0.000 2.420 215 C CA 1.069 60.123 59.018 0.060 0.000 2.184 215 C CB -2.118 25.650 27.740 0.048 0.000 3.223 215 C HN 0.800 nan 8.230 nan 0.000 0.271 216 S N 0.000 115.750 115.700 0.084 0.000 2.498 216 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 216 S CA 0.000 58.253 58.200 0.089 0.000 1.107 216 S CB 0.000 63.254 63.200 0.090 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517