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 3hg1_1_E DATA FIRST_RESID 1 DATA SEQUENCE SQTIHQWPAT LVQPVGSPLS LEcTVEGTSN PNLYWYRQAA GRGLQLLFYS DATA SEQUENCE VGIGQISSEV PQNLSASRPQ DRQFILSSKK LLLSDSGFYL cAWSETGLGT DATA SEQUENCE GELFFGEGSR LTVLEDLKNV FPPEVAVFEP SEAEISHTQK ATLVcLATGF DATA SEQUENCE YPDHVELSWW VNGKEVHSGV CTDPQPLKEQ PALNDSRYAL SSRLRVSATF DATA SEQUENCE WQDPRNHFRc QVQFYGLSEN DEWTQDRAKP VTQIVSAEAW GRAD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.546 174.600 -0.089 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 1 S CB 0.000 63.254 63.200 0.091 0.000 0.593 2 Q N 1.508 121.312 119.800 0.007 0.000 2.362 2 Q HA 0.190 4.531 4.340 0.002 0.000 0.215 2 Q C 0.940 176.932 176.000 -0.014 0.000 0.944 2 Q CA 0.879 56.705 55.803 0.039 0.000 0.964 2 Q CB -0.056 28.709 28.738 0.045 0.000 0.998 2 Q HN 0.582 nan 8.270 nan 0.000 0.488 3 T N -2.000 112.480 114.554 -0.125 0.000 3.526 3 T HA 0.162 4.513 4.350 0.002 0.000 0.292 3 T C -0.946 173.645 174.700 -0.181 0.000 0.872 3 T CA -0.276 61.760 62.100 -0.108 0.000 0.843 3 T CB 0.101 68.964 68.868 -0.008 0.000 1.227 3 T HN 0.119 nan 8.240 nan 0.000 0.776 4 I N 2.200 122.565 120.570 -0.343 0.000 2.644 4 I HA 0.643 4.814 4.170 0.002 0.000 0.291 4 I C -1.855 174.013 176.117 -0.416 0.000 1.180 4 I CA -0.530 60.641 61.300 -0.215 0.000 1.040 4 I CB 1.764 39.843 38.000 0.132 0.000 1.255 4 I HN 0.272 nan 8.210 nan 0.000 0.422 5 H N 4.918 124.104 119.070 0.194 0.000 2.768 5 H HA 0.734 5.291 4.556 0.002 0.000 0.371 5 H C -1.226 174.254 175.328 0.253 0.000 1.151 5 H CA -0.750 55.462 56.048 0.273 0.000 1.165 5 H CB 1.837 31.821 29.762 0.370 0.000 1.722 5 H HN 0.567 nan 8.280 nan 0.000 0.543 6 Q N 2.452 122.501 119.800 0.414 0.000 2.263 6 Q HA 0.389 4.730 4.340 0.002 0.000 0.266 6 Q C -1.992 174.222 176.000 0.357 0.000 1.002 6 Q CA -0.977 54.966 55.803 0.233 0.000 0.790 6 Q CB 1.968 30.826 28.738 0.200 0.000 1.272 6 Q HN 0.761 nan 8.270 nan 0.000 0.435 7 W N 2.697 124.100 121.300 0.170 0.000 3.107 7 W HA 0.773 5.433 4.660 0.001 0.000 0.331 7 W C -3.117 173.457 176.519 0.092 0.000 1.204 7 W CA -2.108 55.308 57.345 0.119 0.000 1.184 7 W CB -0.097 29.421 29.460 0.097 0.000 1.421 7 W HN 0.366 nan 8.180 nan 0.000 0.544 8 P HA 0.280 nan 4.420 nan 0.000 0.274 8 P C 0.382 177.799 177.300 0.194 0.000 1.246 8 P CA 0.119 63.386 63.100 0.278 0.000 0.795 8 P CB 1.200 33.005 31.700 0.175 0.000 1.006 9 A N 0.490 123.406 122.820 0.161 0.000 1.975 9 A HA 0.120 4.441 4.320 0.002 0.000 0.215 9 A C 0.599 178.179 177.584 -0.007 0.000 1.170 9 A CA 1.440 53.539 52.037 0.104 0.000 0.656 9 A CB -0.544 18.507 19.000 0.085 0.000 0.821 9 A HN 0.557 nan 8.150 nan 0.000 0.449 10 T N 0.005 114.504 114.554 -0.091 0.000 2.971 10 T HA 0.615 4.966 4.350 0.002 0.000 0.304 10 T C -1.144 173.526 174.700 -0.050 0.000 1.038 10 T CA -0.255 61.735 62.100 -0.183 0.000 1.007 10 T CB 1.434 69.898 68.868 -0.674 0.000 1.055 10 T HN 0.162 nan 8.240 nan 0.000 0.451 11 L N 2.759 123.976 121.223 -0.010 0.000 2.441 11 L HA 0.618 4.959 4.340 0.002 0.000 0.270 11 L C -0.882 176.002 176.870 0.023 0.000 0.973 11 L CA -1.098 53.753 54.840 0.018 0.000 0.842 11 L CB 2.078 44.151 42.059 0.023 0.000 1.239 11 L HN 0.362 nan 8.230 nan 0.000 0.406 12 V N 3.125 123.053 119.914 0.023 0.000 2.293 12 V HA 0.393 4.514 4.120 0.002 0.000 0.275 12 V C -0.200 175.924 176.094 0.050 0.000 1.021 12 V CA -0.317 62.004 62.300 0.035 0.000 0.815 12 V CB 1.333 33.169 31.823 0.022 0.000 1.025 12 V HN 0.781 nan 8.190 nan 0.000 0.448 13 Q N 6.502 126.336 119.800 0.056 0.000 2.387 13 Q HA 0.615 4.956 4.340 0.002 0.000 0.273 13 Q C -2.766 173.277 176.000 0.072 0.000 1.089 13 Q CA -2.146 53.691 55.803 0.057 0.000 0.824 13 Q CB 3.702 32.461 28.738 0.035 0.000 1.367 13 Q HN 0.429 nan 8.270 nan 0.000 0.443 14 P HA 0.116 nan 4.420 nan 0.000 0.286 14 P C -0.720 176.616 177.300 0.061 0.000 1.261 14 P CA -0.357 62.791 63.100 0.080 0.000 0.821 14 P CB 1.014 32.765 31.700 0.085 0.000 1.013 15 V N 2.092 122.043 119.914 0.063 0.000 2.720 15 V HA 0.203 4.324 4.120 0.002 0.000 0.307 15 V C 1.857 177.974 176.094 0.038 0.000 1.071 15 V CA 2.049 64.379 62.300 0.050 0.000 1.199 15 V CB -0.703 31.152 31.823 0.052 0.000 0.900 15 V HN 1.085 nan 8.190 nan 0.000 0.494 16 G N 3.322 112.139 108.800 0.029 0.000 2.176 16 G HA2 -0.249 3.712 3.960 0.002 0.000 0.253 16 G HA3 -0.249 3.712 3.960 0.002 0.000 0.253 16 G C 0.406 175.315 174.900 0.015 0.000 0.979 16 G CA 0.281 45.393 45.100 0.021 0.000 0.641 16 G HN 1.039 nan 8.290 nan 0.000 0.530 17 S N 1.831 117.541 115.700 0.017 0.000 2.601 17 S HA 0.666 5.137 4.470 0.002 0.000 0.271 17 S C -2.055 172.540 174.600 -0.008 0.000 1.305 17 S CA -0.836 57.370 58.200 0.011 0.000 1.022 17 S CB 1.455 64.667 63.200 0.020 0.000 0.940 17 S HN 0.263 nan 8.310 nan 0.000 0.525 18 P HA 0.326 nan 4.420 nan 0.000 0.282 18 P C -1.241 176.025 177.300 -0.057 0.000 1.249 18 P CA -0.642 62.436 63.100 -0.037 0.000 0.806 18 P CB 0.815 32.496 31.700 -0.031 0.000 0.984 19 L N 1.714 122.881 121.223 -0.094 0.000 2.362 19 L HA 0.717 5.058 4.340 0.002 0.000 0.271 19 L C -0.753 176.012 176.870 -0.176 0.000 1.002 19 L CA -0.306 54.451 54.840 -0.139 0.000 0.818 19 L CB 2.121 44.065 42.059 -0.192 0.000 1.298 19 L HN 0.391 nan 8.230 nan 0.000 0.420 20 S N 5.255 120.851 115.700 -0.174 0.000 2.677 20 S HA 0.768 5.239 4.470 0.002 0.000 0.283 20 S C -1.531 172.940 174.600 -0.215 0.000 1.159 20 S CA -0.589 57.497 58.200 -0.189 0.000 1.001 20 S CB 0.534 63.669 63.200 -0.108 0.000 1.032 20 S HN 0.624 nan 8.310 nan 0.000 0.487 21 L N 3.764 124.798 121.223 -0.316 0.000 2.385 21 L HA 0.645 4.986 4.340 0.002 0.000 0.273 21 L C -0.199 176.511 176.870 -0.267 0.000 0.990 21 L CA -0.662 53.986 54.840 -0.319 0.000 0.821 21 L CB 2.035 43.805 42.059 -0.482 0.000 1.279 21 L HN 0.636 nan 8.230 nan 0.000 0.412 22 E N 1.830 121.777 120.200 -0.422 0.000 2.195 22 E HA 0.492 4.843 4.350 0.002 0.000 0.271 22 E C -1.745 174.476 176.600 -0.630 0.000 0.923 22 E CA -0.557 55.510 56.400 -0.554 0.000 0.790 22 E CB 2.523 31.733 29.700 -0.817 0.000 1.155 22 E HN 0.639 nan 8.360 nan 0.000 0.402 23 c N 3.150 121.575 118.600 -0.291 0.000 2.482 23 c HA 0.673 5.244 4.570 0.002 0.000 0.317 23 c C -0.833 173.204 174.090 -0.088 0.000 1.197 23 c CA -0.080 56.144 56.329 -0.175 0.000 1.432 23 c CB 0.818 43.264 42.510 -0.107 0.000 2.062 23 c HN 0.761 nan 8.230 nan 0.000 0.471 24 T N 4.240 118.818 114.554 0.041 0.000 2.861 24 T HA 0.600 4.951 4.350 0.002 0.000 0.287 24 T C -1.011 173.784 174.700 0.158 0.000 1.003 24 T CA -0.354 61.853 62.100 0.178 0.000 0.977 24 T CB 1.623 70.739 68.868 0.412 0.000 0.996 24 T HN 0.782 nan 8.240 nan 0.000 0.448 25 V N 2.665 122.595 119.914 0.026 0.000 2.656 25 V HA 0.805 4.926 4.120 0.002 0.000 0.307 25 V C -1.277 174.740 176.094 -0.128 0.000 1.051 25 V CA -0.546 61.679 62.300 -0.125 0.000 0.893 25 V CB 1.989 33.604 31.823 -0.347 0.000 0.999 25 V HN 0.905 nan 8.190 nan 0.000 0.426 26 E N 3.525 123.647 120.200 -0.130 0.000 2.293 26 E HA 0.739 5.090 4.350 0.002 0.000 0.270 26 E C 0.266 176.763 176.600 -0.172 0.000 0.879 26 E CA 0.451 56.798 56.400 -0.088 0.000 0.756 26 E CB 1.963 31.709 29.700 0.077 0.000 1.208 26 E HN 1.252 nan 8.360 nan 0.000 0.428 27 G N 2.101 110.797 108.800 -0.173 0.000 2.184 27 G HA2 -0.169 3.792 3.960 0.002 0.000 0.206 27 G HA3 -0.169 3.792 3.960 0.002 0.000 0.206 27 G C 0.110 174.866 174.900 -0.241 0.000 0.995 27 G CA 0.215 45.213 45.100 -0.169 0.000 0.651 27 G HN 1.047 nan 8.290 nan 0.000 0.511 28 T N -2.211 112.135 114.554 -0.347 0.000 2.711 28 T HA 0.843 5.194 4.350 0.002 0.000 0.302 28 T C -0.530 173.985 174.700 -0.309 0.000 1.373 28 T CA 0.481 62.361 62.100 -0.365 0.000 1.000 28 T CB 1.824 70.298 68.868 -0.657 0.000 1.483 28 T HN 1.739 nan 8.240 nan 0.000 0.499 29 S N -0.377 115.183 115.700 -0.232 0.000 2.564 29 S HA 0.578 5.049 4.470 0.002 0.000 0.274 29 S C -0.468 174.051 174.600 -0.136 0.000 1.124 29 S CA -0.974 57.123 58.200 -0.172 0.000 0.869 29 S CB 0.886 64.019 63.200 -0.111 0.000 1.105 29 S HN 1.090 nan 8.310 nan 0.000 0.472 30 N N 0.635 119.262 118.700 -0.123 0.000 2.699 30 N HA -0.123 4.618 4.740 0.002 0.000 0.256 30 N C -2.689 172.772 175.510 -0.080 0.000 0.993 30 N CA 0.546 53.539 53.050 -0.094 0.000 0.759 30 N CB -1.214 37.237 38.487 -0.060 0.000 0.906 30 N HN 0.554 nan 8.380 nan 0.000 0.541 31 P HA 0.236 nan 4.420 nan 0.000 0.283 31 P C -0.584 176.682 177.300 -0.056 0.000 1.278 31 P CA -0.494 62.586 63.100 -0.034 0.000 0.834 31 P CB 0.837 32.441 31.700 -0.161 0.000 1.150 32 N N 0.909 119.641 118.700 0.053 0.000 2.422 32 N HA 0.285 5.026 4.740 0.002 0.000 0.264 32 N C -0.610 174.700 175.510 -0.332 0.000 1.063 32 N CA -0.111 52.847 53.050 -0.154 0.000 0.959 32 N CB 0.080 38.609 38.487 0.071 0.000 1.087 32 N HN 0.254 nan 8.380 nan 0.000 0.483 33 L N 3.243 124.028 121.223 -0.730 0.000 2.325 33 L HA 0.505 4.846 4.340 0.002 0.000 0.278 33 L C -0.658 175.541 176.870 -1.118 0.000 1.023 33 L CA -0.618 53.675 54.840 -0.912 0.000 0.811 33 L CB 0.550 41.789 42.059 -1.367 0.000 1.249 33 L HN 0.403 nan 8.230 nan 0.000 0.431 34 Y N -0.018 119.980 120.300 -0.503 0.000 2.524 34 Y HA 0.406 4.957 4.550 0.002 0.000 0.347 34 Y C -1.118 174.753 175.900 -0.048 0.000 1.005 34 Y CA -0.703 57.297 58.100 -0.168 0.000 1.025 34 Y CB 1.688 40.141 38.460 -0.012 0.000 1.275 34 Y HN 0.485 nan 8.280 nan 0.000 0.460 35 W N 2.996 124.568 121.300 0.454 0.000 2.299 35 W HA 0.522 5.184 4.660 0.003 0.000 0.319 35 W C -1.069 175.599 176.519 0.248 0.000 1.008 35 W CA -0.540 57.078 57.345 0.455 0.000 1.384 35 W CB 0.679 30.460 29.460 0.536 0.000 1.220 35 W HN 0.471 nan 8.180 nan 0.000 0.402 36 Y N 1.872 122.500 120.300 0.547 0.000 2.458 36 Y HA 0.608 5.159 4.550 0.002 0.000 0.322 36 Y C 0.498 176.554 175.900 0.260 0.000 1.259 36 Y CA -0.859 57.444 58.100 0.339 0.000 1.302 36 Y CB 1.422 40.039 38.460 0.262 0.000 1.314 36 Y HN 0.220 nan 8.280 nan 0.000 0.509 37 R N 1.245 121.912 120.500 0.278 0.000 2.626 37 R HA 0.333 4.674 4.340 0.002 0.000 0.274 37 R C -1.947 174.335 176.300 -0.030 0.000 1.031 37 R CA -0.748 55.334 56.100 -0.031 0.000 0.898 37 R CB 1.776 31.966 30.300 -0.183 0.000 1.222 37 R HN 0.796 nan 8.270 nan 0.000 0.455 38 Q N 3.139 122.888 119.800 -0.085 0.000 2.394 38 Q HA 0.558 4.899 4.340 0.002 0.000 0.261 38 Q C -1.618 174.371 176.000 -0.018 0.000 1.023 38 Q CA -0.346 55.460 55.803 0.004 0.000 0.720 38 Q CB 1.845 30.653 28.738 0.117 0.000 1.241 38 Q HN 0.772 nan 8.270 nan 0.000 0.483 39 A N 2.692 125.489 122.820 -0.038 0.000 3.120 39 A HA 0.978 5.299 4.320 0.002 0.000 0.213 39 A C 0.349 177.924 177.584 -0.016 0.000 1.202 39 A CA 0.208 52.225 52.037 -0.033 0.000 0.876 39 A CB -0.073 18.899 19.000 -0.046 0.000 1.456 39 A HN 1.135 nan 8.150 nan 0.000 0.530 40 A N -1.861 120.954 122.820 -0.009 0.000 5.393 40 A HA -0.061 4.260 4.320 0.002 0.000 0.342 40 A C 1.786 179.363 177.584 -0.013 0.000 1.698 40 A CA 2.929 54.962 52.037 -0.005 0.000 0.727 40 A CB -1.755 17.242 19.000 -0.004 0.000 1.446 40 A HN 2.520 nan 8.150 nan 0.000 0.408 41 G N -1.528 107.263 108.800 -0.015 0.000 3.197 41 G HA2 0.435 4.396 3.960 0.002 0.000 0.167 41 G HA3 0.435 4.396 3.960 0.002 0.000 0.167 41 G C 0.567 175.449 174.900 -0.029 0.000 1.914 41 G CA 0.963 46.048 45.100 -0.024 0.000 0.956 41 G HN 0.931 nan 8.290 nan 0.000 0.480 42 R N -1.254 119.226 120.500 -0.033 0.000 2.601 42 R HA 0.642 4.983 4.340 0.002 0.000 0.220 42 R C 0.292 176.573 176.300 -0.031 0.000 1.329 42 R CA 0.229 56.306 56.100 -0.038 0.000 1.043 42 R CB -0.133 30.136 30.300 -0.051 0.000 1.807 42 R HN 1.359 nan 8.270 nan 0.000 0.537 43 G N 0.178 108.953 108.800 -0.043 0.000 3.172 43 G HA2 -0.125 3.836 3.960 0.002 0.000 0.686 43 G HA3 -0.125 3.836 3.960 0.002 0.000 0.686 43 G C -1.156 173.734 174.900 -0.017 0.000 1.009 43 G CA -0.881 44.197 45.100 -0.037 0.000 0.787 43 G HN 0.181 nan 8.290 nan 0.000 0.559 44 L N 2.014 123.220 121.223 -0.028 0.000 2.375 44 L HA 0.621 4.962 4.340 0.002 0.000 0.271 44 L C 0.717 177.705 176.870 0.197 0.000 1.107 44 L CA -0.054 54.816 54.840 0.049 0.000 0.806 44 L CB 1.605 43.566 42.059 -0.163 0.000 1.146 44 L HN 0.862 nan 8.230 nan 0.000 0.447 45 Q N 1.840 121.815 119.800 0.292 0.000 2.337 45 Q HA 0.378 4.719 4.340 0.002 0.000 0.270 45 Q C -1.366 174.775 176.000 0.234 0.000 1.043 45 Q CA -0.895 55.042 55.803 0.224 0.000 0.794 45 Q CB 2.446 31.241 28.738 0.093 0.000 1.281 45 Q HN 0.449 nan 8.270 nan 0.000 0.446 46 L N 4.856 126.110 121.223 0.051 0.000 2.278 46 L HA 0.167 4.508 4.340 0.002 0.000 0.287 46 L C -0.635 176.172 176.870 -0.106 0.000 1.072 46 L CA 0.271 54.963 54.840 -0.247 0.000 0.819 46 L CB 0.699 42.584 42.059 -0.289 0.000 1.176 46 L HN 0.868 nan 8.230 nan 0.000 0.435 47 L N 5.680 126.882 121.223 -0.034 0.000 2.286 47 L HA 0.375 4.716 4.340 0.002 0.000 0.203 47 L C -0.087 176.504 176.870 -0.464 0.000 1.068 47 L CA 0.998 55.737 54.840 -0.168 0.000 0.811 47 L CB -0.406 41.704 42.059 0.085 0.000 0.989 47 L HN 0.417 nan 8.230 nan 0.000 0.467 48 F N -2.356 117.753 119.950 0.265 0.000 2.601 48 F HA 0.494 5.022 4.527 0.001 0.000 0.309 48 F C -0.870 175.146 175.800 0.361 0.000 1.089 48 F CA -1.135 57.064 58.000 0.332 0.000 0.940 48 F CB 1.845 41.119 39.000 0.456 0.000 1.273 48 F HN -0.242 nan 8.300 nan 0.000 0.450 49 Y N 1.182 121.679 120.300 0.327 0.000 2.433 49 Y HA 0.633 5.184 4.550 0.002 0.000 0.337 49 Y C -1.298 174.613 175.900 0.018 0.000 1.026 49 Y CA -0.924 57.216 58.100 0.067 0.000 1.037 49 Y CB 2.034 40.534 38.460 0.066 0.000 1.245 49 Y HN 0.504 nan 8.280 nan 0.000 0.443 50 S N 4.814 119.906 115.700 -1.013 0.000 2.519 50 S HA 0.493 4.964 4.470 0.002 0.000 0.309 50 S C 0.007 173.972 174.600 -1.059 0.000 1.100 50 S CA -0.541 57.176 58.200 -0.805 0.000 1.059 50 S CB 1.151 64.130 63.200 -0.368 0.000 1.008 50 S HN 0.643 nan 8.310 nan 0.000 0.478 51 V N 4.286 123.750 119.914 -0.750 0.000 2.591 51 V HA 0.305 4.426 4.120 0.002 0.000 0.249 51 V C 1.467 177.415 176.094 -0.244 0.000 1.053 51 V CA 1.461 63.520 62.300 -0.401 0.000 1.068 51 V CB -0.820 30.918 31.823 -0.142 0.000 0.689 51 V HN 0.919 nan 8.190 nan 0.000 0.462 52 G N -1.128 107.542 108.800 -0.217 0.000 2.606 52 G HA2 0.496 4.457 3.960 0.002 0.000 0.300 52 G HA3 0.496 4.457 3.960 0.002 0.000 0.300 52 G C -1.374 173.458 174.900 -0.114 0.000 1.360 52 G CA -0.661 44.352 45.100 -0.144 0.000 0.783 52 G HN -0.045 nan 8.290 nan 0.000 0.484 53 I N 1.148 121.670 120.570 -0.080 0.000 3.017 53 I HA 0.317 4.488 4.170 0.002 0.000 0.310 53 I C 1.677 177.772 176.117 -0.037 0.000 1.220 53 I CA 1.955 63.225 61.300 -0.051 0.000 1.450 53 I CB 0.601 38.576 38.000 -0.041 0.000 1.317 53 I HN 2.003 nan 8.210 nan 0.000 0.570 54 G N 5.174 113.963 108.800 -0.018 0.000 2.225 54 G HA2 -0.327 3.634 3.960 0.002 0.000 0.272 54 G HA3 -0.327 3.634 3.960 0.002 0.000 0.272 54 G C 0.257 175.147 174.900 -0.015 0.000 0.996 54 G CA 0.786 45.878 45.100 -0.014 0.000 0.710 54 G HN 0.784 nan 8.290 nan 0.000 0.522 55 Q N -0.132 119.651 119.800 -0.028 0.000 2.394 55 Q HA 0.596 4.937 4.340 0.002 0.000 0.259 55 Q C -0.040 175.942 176.000 -0.031 0.000 1.021 55 Q CA -0.750 55.032 55.803 -0.036 0.000 0.805 55 Q CB 1.513 30.211 28.738 -0.067 0.000 1.226 55 Q HN 0.266 nan 8.270 nan 0.000 0.476 56 I N 0.708 121.292 120.570 0.023 0.000 2.947 56 I HA 0.475 4.646 4.170 0.002 0.000 0.314 56 I C 0.197 176.393 176.117 0.132 0.000 1.028 56 I CA -0.790 60.566 61.300 0.094 0.000 1.077 56 I CB 1.958 40.014 38.000 0.093 0.000 1.274 56 I HN 0.440 nan 8.210 nan 0.000 0.485 57 S N 1.749 117.601 115.700 0.253 0.000 2.461 57 S HA 0.166 4.637 4.470 0.002 0.000 0.245 57 S C -0.612 174.152 174.600 0.274 0.000 1.039 57 S CA -0.341 58.000 58.200 0.236 0.000 1.077 57 S CB 0.622 63.949 63.200 0.212 0.000 1.171 57 S HN 0.668 nan 8.310 nan 0.000 0.433 58 S N 2.435 118.265 115.700 0.217 0.000 2.560 58 S HA 0.208 4.679 4.470 0.002 0.000 0.284 58 S C 0.866 175.406 174.600 -0.100 0.000 1.327 58 S CA 0.058 58.211 58.200 -0.078 0.000 1.055 58 S CB 0.412 63.599 63.200 -0.022 0.000 0.868 58 S HN 0.733 nan 8.310 nan 0.000 0.506 59 E N 2.158 122.221 120.200 -0.228 0.000 2.498 59 E HA 0.251 4.602 4.350 0.002 0.000 0.203 59 E C -0.370 176.164 176.600 -0.111 0.000 1.013 59 E CA 0.112 56.444 56.400 -0.114 0.000 0.927 59 E CB 0.870 30.514 29.700 -0.093 0.000 1.012 59 E HN 0.360 nan 8.360 nan 0.000 0.482 60 V N 1.538 121.361 119.914 -0.151 0.000 2.903 60 V HA 0.205 4.326 4.120 0.002 0.000 0.289 60 V C -2.850 173.194 176.094 -0.084 0.000 1.355 60 V CA -2.008 60.235 62.300 -0.095 0.000 0.953 60 V CB 2.281 34.053 31.823 -0.083 0.000 1.102 60 V HN -0.155 nan 8.190 nan 0.000 0.435 61 P HA 0.035 nan 4.420 nan 0.000 0.252 61 P C -0.805 176.484 177.300 -0.019 0.000 1.147 61 P CA 0.897 63.986 63.100 -0.019 0.000 0.779 61 P CB 0.187 31.883 31.700 -0.007 0.000 0.733 62 Q N 2.929 122.724 119.800 -0.009 0.000 2.873 62 Q HA 0.327 4.668 4.340 0.002 0.000 0.297 62 Q C 0.224 176.251 176.000 0.046 0.000 1.064 62 Q CA -0.713 55.096 55.803 0.010 0.000 0.816 62 Q CB 1.311 30.035 28.738 -0.023 0.000 1.481 62 Q HN 0.100 nan 8.270 nan 0.000 0.488 63 N N -0.634 118.103 118.700 0.061 0.000 2.257 63 N HA 0.159 4.900 4.740 0.002 0.000 0.200 63 N C -0.800 174.742 175.510 0.054 0.000 1.163 63 N CA 0.194 53.274 53.050 0.050 0.000 0.891 63 N CB 0.468 38.976 38.487 0.036 0.000 1.067 63 N HN 0.356 nan 8.380 nan 0.000 0.497 64 L N 0.546 121.829 121.223 0.099 0.000 2.421 64 L HA 0.477 4.818 4.340 0.002 0.000 0.263 64 L C 0.425 177.367 176.870 0.119 0.000 1.122 64 L CA -0.132 54.748 54.840 0.066 0.000 0.804 64 L CB 1.440 43.549 42.059 0.082 0.000 1.150 64 L HN -0.121 nan 8.230 nan 0.000 0.457 65 S N -0.272 115.344 115.700 -0.140 0.000 2.638 65 S HA 0.953 5.424 4.470 0.002 0.000 0.302 65 S C -0.878 173.293 174.600 -0.715 0.000 1.096 65 S CA -0.522 57.500 58.200 -0.297 0.000 0.953 65 S CB 2.102 65.186 63.200 -0.192 0.000 1.107 65 S HN 0.812 nan 8.310 nan 0.000 0.503 66 A N 1.207 123.521 122.820 -0.844 0.000 2.594 66 A HA 0.882 5.203 4.320 0.002 0.000 0.295 66 A C -0.831 176.459 177.584 -0.490 0.000 1.071 66 A CA -0.738 50.778 52.037 -0.868 0.000 0.685 66 A CB 1.467 19.643 19.000 -1.372 0.000 1.285 66 A HN 1.150 nan 8.150 nan 0.000 0.405 67 S N 0.400 115.857 115.700 -0.405 0.000 2.579 67 S HA 0.784 5.255 4.470 0.002 0.000 0.272 67 S C -0.779 173.740 174.600 -0.134 0.000 1.141 67 S CA -0.792 57.283 58.200 -0.207 0.000 0.843 67 S CB 1.830 64.937 63.200 -0.156 0.000 1.122 67 S HN 0.993 nan 8.310 nan 0.000 0.468 68 R N 1.253 121.750 120.500 -0.005 0.000 2.585 68 R HA 0.397 4.738 4.340 0.002 0.000 0.278 68 R C -2.460 173.854 176.300 0.024 0.000 1.663 68 R CA -1.950 54.201 56.100 0.085 0.000 1.592 68 R CB 0.527 30.925 30.300 0.163 0.000 1.200 68 R HN 0.435 nan 8.270 nan 0.000 0.611 69 P HA -0.124 nan 4.420 nan 0.000 0.231 69 P C -0.640 176.660 177.300 -0.000 0.000 1.158 69 P CA 0.948 64.045 63.100 -0.005 0.000 0.763 69 P CB 0.201 31.896 31.700 -0.008 0.000 0.805 70 Q N -1.957 117.847 119.800 0.006 0.000 2.479 70 Q HA 0.101 4.442 4.340 0.002 0.000 0.276 70 Q C -0.034 175.957 176.000 -0.016 0.000 0.989 70 Q CA -0.529 55.272 55.803 -0.004 0.000 0.864 70 Q CB 1.044 29.784 28.738 0.002 0.000 1.444 70 Q HN -0.310 nan 8.270 nan 0.000 0.388 71 D N 1.522 121.900 120.400 -0.037 0.000 2.218 71 D HA -0.222 4.419 4.640 0.002 0.000 0.194 71 D C 0.508 176.756 176.300 -0.088 0.000 1.007 71 D CA 1.975 55.935 54.000 -0.067 0.000 0.879 71 D CB 0.436 41.192 40.800 -0.072 0.000 0.918 71 D HN 0.507 nan 8.370 nan 0.000 0.449 72 R N -0.792 119.669 120.500 -0.065 0.000 2.596 72 R HA 0.205 4.546 4.340 0.002 0.000 0.369 72 R C 0.045 176.337 176.300 -0.012 0.000 1.042 72 R CA -0.199 55.855 56.100 -0.077 0.000 1.120 72 R CB 0.714 30.958 30.300 -0.092 0.000 1.353 72 R HN 0.157 nan 8.270 nan 0.000 0.564 73 Q N 1.118 120.932 119.800 0.024 0.000 2.413 73 Q HA 0.250 4.591 4.340 0.002 0.000 0.258 73 Q C -1.628 174.444 176.000 0.119 0.000 1.037 73 Q CA -0.531 55.309 55.803 0.061 0.000 0.764 73 Q CB 0.757 29.526 28.738 0.053 0.000 1.217 73 Q HN 0.002 nan 8.270 nan 0.000 0.490 74 F N 4.662 124.558 119.950 -0.090 0.000 2.443 74 F HA 0.617 5.146 4.527 0.003 0.000 0.335 74 F C -0.977 174.873 175.800 0.083 0.000 1.104 74 F CA -0.872 57.084 58.000 -0.073 0.000 1.013 74 F CB 0.829 39.675 39.000 -0.257 0.000 1.136 74 F HN 0.435 nan 8.300 nan 0.000 0.470 75 I N 6.124 126.541 120.570 -0.256 0.000 2.730 75 I HA 0.391 4.562 4.170 0.002 0.000 0.298 75 I C -1.673 174.229 176.117 -0.359 0.000 1.089 75 I CA -1.206 60.002 61.300 -0.153 0.000 1.041 75 I CB 2.297 40.190 38.000 -0.179 0.000 1.235 75 I HN 0.372 nan 8.210 nan 0.000 0.423 76 L N 4.929 125.819 121.223 -0.555 0.000 2.385 76 L HA 0.749 5.090 4.340 0.002 0.000 0.273 76 L C -0.474 176.018 176.870 -0.630 0.000 0.990 76 L CA 0.132 54.404 54.840 -0.947 0.000 0.821 76 L CB 1.827 42.804 42.059 -1.802 0.000 1.279 76 L HN 0.783 nan 8.230 nan 0.000 0.412 77 S N 2.041 117.438 115.700 -0.505 0.000 2.607 77 S HA 0.869 5.340 4.470 0.002 0.000 0.273 77 S C -1.011 173.436 174.600 -0.256 0.000 1.148 77 S CA -0.706 57.291 58.200 -0.338 0.000 0.833 77 S CB 1.663 64.710 63.200 -0.254 0.000 1.130 77 S HN 0.746 nan 8.310 nan 0.000 0.470 78 S N 0.025 115.613 115.700 -0.186 0.000 2.547 78 S HA 0.460 4.931 4.470 0.002 0.000 0.281 78 S C 0.446 174.997 174.600 -0.081 0.000 1.118 78 S CA -0.752 57.376 58.200 -0.120 0.000 0.947 78 S CB 1.324 64.459 63.200 -0.110 0.000 1.053 78 S HN 0.653 nan 8.310 nan 0.000 0.482 79 K N 2.579 122.946 120.400 -0.055 0.000 2.032 79 K HA -0.057 4.264 4.320 0.002 0.000 0.209 79 K C 0.236 176.819 176.600 -0.029 0.000 1.048 79 K CA 1.377 57.642 56.287 -0.038 0.000 0.927 79 K CB -0.357 32.128 32.500 -0.024 0.000 0.712 79 K HN 0.771 nan 8.250 nan 0.000 0.441 80 K N -0.099 120.288 120.400 -0.022 0.000 2.635 80 K HA 0.263 4.584 4.320 0.002 0.000 0.266 80 K C -0.694 175.903 176.600 -0.005 0.000 1.033 80 K CA -0.383 55.897 56.287 -0.012 0.000 0.919 80 K CB 0.568 33.067 32.500 -0.002 0.000 1.289 80 K HN -0.188 nan 8.250 nan 0.000 0.463 81 L N 2.813 124.032 121.223 -0.007 0.000 2.516 81 L HA 0.060 4.401 4.340 0.002 0.000 0.288 81 L C -0.298 176.587 176.870 0.024 0.000 1.246 81 L CA -0.168 54.675 54.840 0.006 0.000 0.844 81 L CB -0.142 41.921 42.059 0.007 0.000 1.106 81 L HN 0.501 nan 8.230 nan 0.000 0.509 82 L N 2.141 123.385 121.223 0.036 0.000 2.341 82 L HA 0.326 4.667 4.340 0.002 0.000 0.267 82 L C 0.833 177.736 176.870 0.055 0.000 1.009 82 L CA -0.374 54.491 54.840 0.042 0.000 0.819 82 L CB 1.316 43.399 42.059 0.039 0.000 1.323 82 L HN 0.458 nan 8.230 nan 0.000 0.425 83 L N 0.178 121.435 121.223 0.057 0.000 2.010 83 L HA -0.320 4.021 4.340 0.002 0.000 0.219 83 L C 2.274 179.185 176.870 0.068 0.000 1.077 83 L CA 1.913 56.792 54.840 0.066 0.000 0.773 83 L CB -0.559 41.539 42.059 0.064 0.000 0.892 83 L HN 0.885 nan 8.230 nan 0.000 0.436 84 S N -0.254 115.482 115.700 0.060 0.000 2.409 84 S HA -0.263 4.208 4.470 0.002 0.000 0.237 84 S C 1.446 176.093 174.600 0.078 0.000 1.060 84 S CA 1.842 60.077 58.200 0.058 0.000 1.052 84 S CB -0.554 62.676 63.200 0.050 0.000 0.871 84 S HN 0.489 nan 8.310 nan 0.000 0.465 85 D N 1.550 122.008 120.400 0.097 0.000 2.309 85 D HA 0.029 4.670 4.640 0.002 0.000 0.212 85 D C 0.729 177.161 176.300 0.220 0.000 0.968 85 D CA 0.400 54.496 54.000 0.161 0.000 0.882 85 D CB -0.389 40.483 40.800 0.120 0.000 0.918 85 D HN 0.273 nan 8.370 nan 0.000 0.503 86 S N -0.356 115.431 115.700 0.144 0.000 2.559 86 S HA 0.403 4.873 4.470 0.002 0.000 0.282 86 S C 0.791 175.445 174.600 0.090 0.000 1.336 86 S CA 0.484 58.768 58.200 0.140 0.000 1.037 86 S CB 1.141 64.396 63.200 0.092 0.000 0.853 86 S HN 0.473 nan 8.310 nan 0.000 0.523 87 G N 0.496 109.343 108.800 0.078 0.000 2.352 87 G HA2 0.282 4.243 3.960 0.002 0.000 0.302 87 G HA3 0.282 4.243 3.960 0.002 0.000 0.302 87 G C -1.897 173.005 174.900 0.004 0.000 1.370 87 G CA -1.041 44.017 45.100 -0.069 0.000 0.918 87 G HN 0.502 nan 8.290 nan 0.000 0.610 88 F N 1.870 121.697 119.950 -0.205 0.000 2.313 88 F HA 0.708 5.236 4.527 0.001 0.000 0.369 88 F C -0.577 175.166 175.800 -0.095 0.000 1.109 88 F CA -1.786 56.169 58.000 -0.075 0.000 1.132 88 F CB 0.161 39.126 39.000 -0.059 0.000 1.291 88 F HN 0.367 nan 8.300 nan 0.000 0.496 89 Y N 6.379 126.606 120.300 -0.121 0.000 2.365 89 Y HA 0.432 4.983 4.550 0.002 0.000 0.340 89 Y C -0.226 175.599 175.900 -0.126 0.000 1.016 89 Y CA -0.284 57.777 58.100 -0.065 0.000 1.196 89 Y CB 0.689 39.123 38.460 -0.043 0.000 1.167 89 Y HN 0.365 nan 8.280 nan 0.000 0.509 90 L N 4.180 125.511 121.223 0.180 0.000 2.333 90 L HA 0.463 4.804 4.340 0.002 0.000 0.280 90 L C -0.642 176.525 176.870 0.495 0.000 1.004 90 L CA -0.703 54.259 54.840 0.203 0.000 0.820 90 L CB 1.531 43.626 42.059 0.061 0.000 1.247 90 L HN 0.682 nan 8.230 nan 0.000 0.416 91 c N 3.767 122.559 118.600 0.319 0.000 2.341 91 c HA 0.932 5.503 4.570 0.002 0.000 0.338 91 c C 0.259 174.399 174.090 0.084 0.000 1.257 91 c CA -0.216 56.100 56.329 -0.020 0.000 1.883 91 c CB 0.205 42.477 42.510 -0.397 0.000 2.334 91 c HN 0.928 nan 8.230 nan 0.000 0.524 92 A N 5.840 128.669 122.820 0.015 0.000 2.594 92 A HA 0.961 5.282 4.320 0.002 0.000 0.291 92 A C -1.338 176.299 177.584 0.088 0.000 1.105 92 A CA -0.487 51.493 52.037 -0.095 0.000 0.694 92 A CB 1.276 19.904 19.000 -0.620 0.000 1.291 92 A HN 1.349 nan 8.150 nan 0.000 0.410 93 W N 0.893 122.167 121.300 -0.043 0.000 3.033 93 W HA 0.739 5.400 4.660 0.001 0.000 0.336 93 W C -0.921 175.690 176.519 0.152 0.000 1.173 93 W CA -0.337 57.040 57.345 0.053 0.000 1.185 93 W CB 1.236 30.678 29.460 -0.030 0.000 1.425 93 W HN 1.215 nan 8.180 nan 0.000 0.536 94 S N 0.568 116.506 115.700 0.398 0.000 2.568 94 S HA 0.390 4.861 4.470 0.002 0.000 0.293 94 S C -0.699 174.224 174.600 0.538 0.000 1.089 94 S CA -0.862 57.437 58.200 0.165 0.000 0.945 94 S CB 2.578 65.857 63.200 0.131 0.000 1.077 94 S HN 0.504 nan 8.310 nan 0.000 0.485 95 E N 1.521 122.001 120.200 0.467 0.000 2.414 95 E HA 0.049 4.400 4.350 0.002 0.000 0.263 95 E C 0.209 176.966 176.600 0.262 0.000 1.000 95 E CA 0.173 56.864 56.400 0.485 0.000 0.914 95 E CB 0.410 30.334 29.700 0.374 0.000 0.948 95 E HN 0.692 nan 8.360 nan 0.000 0.444 96 T N 2.223 116.887 114.554 0.183 0.000 2.777 96 T HA 0.161 4.512 4.350 0.002 0.000 0.273 96 T C 0.490 175.246 174.700 0.094 0.000 1.016 96 T CA 1.070 63.228 62.100 0.097 0.000 1.156 96 T CB -0.321 68.571 68.868 0.041 0.000 1.019 96 T HN 0.766 nan 8.240 nan 0.000 0.503 97 G N 3.232 112.083 108.800 0.086 0.000 2.378 97 G HA2 0.115 4.076 3.960 0.002 0.000 0.198 97 G HA3 0.115 4.076 3.960 0.002 0.000 0.198 97 G C -0.891 174.062 174.900 0.089 0.000 1.223 97 G CA -0.272 44.873 45.100 0.076 0.000 1.088 97 G HN 1.396 nan 8.290 nan 0.000 0.530 98 L N 1.618 122.882 121.223 0.067 0.000 2.472 98 L HA 0.684 5.025 4.340 0.002 0.000 0.256 98 L C 0.898 177.789 176.870 0.035 0.000 1.560 98 L CA 1.113 55.987 54.840 0.057 0.000 0.805 98 L CB 0.440 42.528 42.059 0.048 0.000 1.017 98 L HN 1.475 nan 8.230 nan 0.000 0.519 99 G N -0.874 107.948 108.800 0.036 0.000 2.882 99 G HA2 0.121 4.082 3.960 0.002 0.000 0.164 99 G HA3 0.121 4.082 3.960 0.002 0.000 0.164 99 G C 0.724 175.621 174.900 -0.004 0.000 1.429 99 G CA 0.550 45.661 45.100 0.019 0.000 1.059 99 G HN 0.178 nan 8.290 nan 0.000 0.581 100 T N -0.310 114.236 114.554 -0.013 0.000 2.896 100 T HA 0.161 4.512 4.350 0.002 0.000 0.270 100 T C 1.309 175.967 174.700 -0.070 0.000 1.104 100 T CA 2.236 64.313 62.100 -0.039 0.000 1.115 100 T CB -1.151 67.692 68.868 -0.041 0.000 0.843 100 T HN 2.132 nan 8.240 nan 0.000 0.523 101 G N 0.408 109.164 108.800 -0.074 0.000 2.782 101 G HA2 -0.126 3.835 3.960 0.002 0.000 0.228 101 G HA3 -0.126 3.835 3.960 0.002 0.000 0.228 101 G C -0.440 174.334 174.900 -0.210 0.000 1.372 101 G CA 0.274 45.301 45.100 -0.121 0.000 0.862 101 G HN 1.106 nan 8.290 nan 0.000 0.547 102 E N -1.579 118.433 120.200 -0.313 0.000 7.507 102 E HA -0.007 4.344 4.350 0.002 0.000 0.203 102 E C -0.368 175.767 176.600 -0.774 0.000 0.885 102 E CA 0.324 56.428 56.400 -0.493 0.000 1.679 102 E CB -1.365 28.057 29.700 -0.463 0.000 0.894 102 E HN 1.769 nan 8.360 nan 0.000 0.263 103 L N 0.956 121.668 121.223 -0.852 0.000 2.334 103 L HA 0.832 5.173 4.340 0.002 0.000 0.272 103 L C -0.482 175.593 176.870 -1.325 0.000 1.020 103 L CA -1.099 53.123 54.840 -1.031 0.000 0.812 103 L CB 0.961 42.514 42.059 -0.844 0.000 1.264 103 L HN 0.262 nan 8.230 nan 0.000 0.439 104 F N 1.060 120.419 119.950 -0.986 0.000 2.402 104 F HA 0.555 5.082 4.527 0.001 0.000 0.355 104 F C -0.036 175.444 175.800 -0.532 0.000 1.123 104 F CA -0.404 57.163 58.000 -0.722 0.000 1.021 104 F CB 1.164 39.672 39.000 -0.819 0.000 1.160 104 F HN 0.282 nan 8.300 nan 0.000 0.451 105 F N 1.020 120.968 119.950 -0.005 0.000 2.362 105 F HA 0.679 5.207 4.527 0.001 0.000 0.311 105 F C 1.116 176.964 175.800 0.080 0.000 1.161 105 F CA -0.298 57.719 58.000 0.028 0.000 1.085 105 F CB 0.564 39.557 39.000 -0.011 0.000 1.311 105 F HN 0.507 nan 8.300 nan 0.000 0.524 106 G N -0.543 108.439 108.800 0.303 0.000 3.016 106 G HA2 0.311 4.272 3.960 0.002 0.000 0.270 106 G HA3 0.311 4.272 3.960 0.002 0.000 0.270 106 G C 0.229 175.251 174.900 0.204 0.000 1.352 106 G CA -0.531 44.695 45.100 0.210 0.000 1.060 106 G HN 0.461 nan 8.290 nan 0.000 0.538 107 E N -0.172 120.150 120.200 0.204 0.000 2.114 107 E HA 0.011 4.362 4.350 0.002 0.000 0.199 107 E C 1.480 178.216 176.600 0.227 0.000 1.008 107 E CA 1.298 57.829 56.400 0.218 0.000 0.810 107 E CB -0.854 28.988 29.700 0.237 0.000 0.739 107 E HN 1.479 nan 8.360 nan 0.000 0.456 108 G N -0.298 108.585 108.800 0.138 0.000 2.707 108 G HA2 -0.091 3.870 3.960 0.002 0.000 0.686 108 G HA3 -0.091 3.870 3.960 0.002 0.000 0.686 108 G C -0.618 174.321 174.900 0.064 0.000 1.315 108 G CA -0.198 44.836 45.100 -0.110 0.000 0.832 108 G HN 0.219 nan 8.290 nan 0.000 0.573 109 S N 0.517 116.197 115.700 -0.033 0.000 2.776 109 S HA 0.552 5.023 4.470 0.002 0.000 0.284 109 S C 0.017 174.806 174.600 0.316 0.000 1.160 109 S CA -0.889 57.418 58.200 0.178 0.000 1.051 109 S CB 1.404 64.680 63.200 0.127 0.000 1.037 109 S HN 0.748 nan 8.310 nan 0.000 0.485 110 R N 1.861 122.580 120.500 0.365 0.000 2.265 110 R HA 0.451 4.792 4.340 0.002 0.000 0.314 110 R C -0.943 175.470 176.300 0.188 0.000 1.053 110 R CA -0.736 55.566 56.100 0.335 0.000 0.931 110 R CB 0.611 31.002 30.300 0.152 0.000 1.024 110 R HN 0.392 nan 8.270 nan 0.000 0.457 111 L N 2.265 123.624 121.223 0.226 0.000 2.342 111 L HA 0.327 4.668 4.340 0.002 0.000 0.276 111 L C -0.863 176.087 176.870 0.134 0.000 0.997 111 L CA 0.037 54.978 54.840 0.168 0.000 0.838 111 L CB 2.126 44.320 42.059 0.226 0.000 1.224 111 L HN 0.477 nan 8.230 nan 0.000 0.416 112 T N 4.894 119.498 114.554 0.083 0.000 2.770 112 T HA 0.412 4.763 4.350 0.002 0.000 0.297 112 T C -0.313 174.431 174.700 0.074 0.000 0.997 112 T CA -0.287 61.854 62.100 0.068 0.000 0.949 112 T CB 0.936 69.825 68.868 0.035 0.000 0.941 112 T HN 0.329 nan 8.240 nan 0.000 0.457 113 V N 6.283 126.248 119.914 0.085 0.000 2.389 113 V HA 0.292 4.413 4.120 0.002 0.000 0.264 113 V C 0.285 176.437 176.094 0.096 0.000 1.049 113 V CA -0.453 61.897 62.300 0.084 0.000 0.932 113 V CB 0.167 32.039 31.823 0.081 0.000 1.011 113 V HN 0.723 nan 8.190 nan 0.000 0.475 114 L N 3.654 124.943 121.223 0.109 0.000 2.360 114 L HA 0.476 4.817 4.340 0.002 0.000 0.271 114 L C 1.421 178.367 176.870 0.125 0.000 1.057 114 L CA -0.314 54.613 54.840 0.145 0.000 0.803 114 L CB 1.407 43.579 42.059 0.189 0.000 1.207 114 L HN 0.542 nan 8.230 nan 0.000 0.445 115 E N 0.962 121.240 120.200 0.130 0.000 2.166 115 E HA -0.063 4.288 4.350 0.002 0.000 0.192 115 E C -0.456 176.200 176.600 0.094 0.000 0.967 115 E CA 0.751 57.210 56.400 0.099 0.000 0.840 115 E CB 0.541 30.295 29.700 0.089 0.000 0.795 115 E HN 0.612 nan 8.360 nan 0.000 0.470 116 D N -0.168 120.302 120.400 0.116 0.000 2.386 116 D HA 0.145 4.786 4.640 0.002 0.000 0.247 116 D C 1.026 177.415 176.300 0.148 0.000 1.336 116 D CA -0.254 53.806 54.000 0.099 0.000 0.976 116 D CB 0.624 41.462 40.800 0.063 0.000 1.257 116 D HN -0.017 nan 8.370 nan 0.000 0.570 117 L N 2.449 123.776 121.223 0.174 0.000 2.263 117 L HA -0.162 4.179 4.340 0.002 0.000 0.216 117 L C 2.475 179.533 176.870 0.314 0.000 1.111 117 L CA 0.690 55.696 54.840 0.277 0.000 0.773 117 L CB -0.367 41.895 42.059 0.339 0.000 0.906 117 L HN 0.384 nan 8.230 nan 0.000 0.439 118 K N 1.682 122.160 120.400 0.129 0.000 2.107 118 K HA -0.253 4.068 4.320 0.002 0.000 0.211 118 K C 1.308 177.963 176.600 0.092 0.000 1.049 118 K CA 2.100 58.388 56.287 0.001 0.000 0.927 118 K CB -0.549 31.913 32.500 -0.062 0.000 0.714 118 K HN 0.527 nan 8.250 nan 0.000 0.452 119 N N 0.088 118.871 118.700 0.139 0.000 2.571 119 N HA -0.039 4.702 4.740 0.002 0.000 0.189 119 N C -0.288 175.396 175.510 0.289 0.000 1.154 119 N CA -0.292 52.852 53.050 0.157 0.000 0.907 119 N CB 0.332 38.752 38.487 -0.112 0.000 0.977 119 N HN -0.092 nan 8.380 nan 0.000 0.449 120 V N 1.822 121.903 119.914 0.279 0.000 2.508 120 V HA 0.129 4.250 4.120 0.002 0.000 0.281 120 V C -0.433 175.648 176.094 -0.021 0.000 1.041 120 V CA 0.413 62.934 62.300 0.370 0.000 1.016 120 V CB -0.207 31.805 31.823 0.316 0.000 0.984 120 V HN 0.046 nan 8.190 nan 0.000 0.478 121 F N 6.193 126.312 119.950 0.282 0.000 2.569 121 F HA 0.554 5.082 4.527 0.003 0.000 0.312 121 F C -2.222 173.452 175.800 -0.211 0.000 1.109 121 F CA -2.171 55.867 58.000 0.064 0.000 0.919 121 F CB 2.660 41.693 39.000 0.055 0.000 1.211 121 F HN 0.321 nan 8.300 nan 0.000 0.446 122 P HA 0.277 nan 4.420 nan 0.000 0.277 122 P C -2.834 174.225 177.300 -0.401 0.000 1.271 122 P CA -1.716 60.721 63.100 -1.106 0.000 0.795 122 P CB 0.539 31.795 31.700 -0.740 0.000 1.101 123 P HA 0.327 nan 4.420 nan 0.000 0.282 123 P C -0.799 176.468 177.300 -0.054 0.000 1.259 123 P CA -0.359 62.712 63.100 -0.047 0.000 0.826 123 P CB 1.089 32.679 31.700 -0.182 0.000 1.064 124 E N 0.484 120.698 120.200 0.024 0.000 2.149 124 E HA 0.301 4.652 4.350 0.002 0.000 0.255 124 E C -0.687 175.918 176.600 0.009 0.000 0.888 124 E CA -0.816 55.586 56.400 0.004 0.000 0.742 124 E CB 1.306 31.017 29.700 0.019 0.000 1.164 124 E HN 0.159 nan 8.360 nan 0.000 0.422 125 V N 2.238 122.134 119.914 -0.030 0.000 2.555 125 V HA 0.412 4.533 4.120 0.002 0.000 0.286 125 V C 0.202 176.275 176.094 -0.035 0.000 1.044 125 V CA -0.179 62.098 62.300 -0.038 0.000 1.026 125 V CB 1.112 32.883 31.823 -0.087 0.000 0.981 125 V HN 0.701 nan 8.190 nan 0.000 0.480 126 A N 4.841 127.654 122.820 -0.011 0.000 2.569 126 A HA 0.584 4.905 4.320 0.002 0.000 0.282 126 A C -0.791 176.747 177.584 -0.077 0.000 1.165 126 A CA -0.425 51.561 52.037 -0.084 0.000 0.747 126 A CB 1.457 20.398 19.000 -0.098 0.000 1.215 126 A HN 0.844 nan 8.150 nan 0.000 0.431 127 V N 4.448 124.307 119.914 -0.091 0.000 2.408 127 V HA 0.607 4.728 4.120 0.002 0.000 0.267 127 V C -0.650 175.428 176.094 -0.026 0.000 1.047 127 V CA -0.204 62.117 62.300 0.035 0.000 0.937 127 V CB -0.322 31.527 31.823 0.043 0.000 0.999 127 V HN 0.561 nan 8.190 nan 0.000 0.472 128 F N 5.195 125.173 119.950 0.047 0.000 2.368 128 F HA 0.541 5.069 4.527 0.001 0.000 0.315 128 F C 0.800 176.576 175.800 -0.041 0.000 1.145 128 F CA -0.487 57.523 58.000 0.017 0.000 1.095 128 F CB 0.839 39.840 39.000 0.002 0.000 1.286 128 F HN 0.636 nan 8.300 nan 0.000 0.530 129 E N 0.304 120.564 120.200 0.100 0.000 2.312 129 E HA 0.542 4.893 4.350 0.002 0.000 0.267 129 E C -2.866 173.593 176.600 -0.236 0.000 0.894 129 E CA -2.342 53.948 56.400 -0.183 0.000 0.773 129 E CB 1.178 30.837 29.700 -0.068 0.000 1.241 129 E HN 0.148 nan 8.360 nan 0.000 0.432 130 P HA -0.207 nan 4.420 nan 0.000 0.280 130 P C -0.665 176.545 177.300 -0.150 0.000 1.319 130 P CA 0.310 63.158 63.100 -0.421 0.000 0.912 130 P CB 0.316 31.585 31.700 -0.718 0.000 0.833 131 S N -1.414 114.230 115.700 -0.094 0.000 2.548 131 S HA 0.238 4.709 4.470 0.002 0.000 0.286 131 S C 0.790 175.394 174.600 0.006 0.000 1.098 131 S CA -0.598 57.588 58.200 -0.025 0.000 0.930 131 S CB 0.696 63.870 63.200 -0.043 0.000 1.070 131 S HN 0.441 nan 8.310 nan 0.000 0.480 132 E N 2.319 122.538 120.200 0.032 0.000 2.365 132 E HA -0.371 3.980 4.350 0.002 0.000 0.252 132 E C 2.030 178.650 176.600 0.032 0.000 1.017 132 E CA 2.216 58.640 56.400 0.041 0.000 1.051 132 E CB -0.853 28.863 29.700 0.027 0.000 0.978 132 E HN 0.758 nan 8.360 nan 0.000 0.523 133 A N 0.841 123.661 122.820 0.000 0.000 1.908 133 A HA -0.391 3.930 4.320 0.002 0.000 0.211 133 A C 2.059 179.655 177.584 0.020 0.000 1.225 133 A CA 2.237 54.268 52.037 -0.010 0.000 0.689 133 A CB -1.200 17.727 19.000 -0.121 0.000 0.843 133 A HN 0.562 nan 8.150 nan 0.000 0.472 134 E N -0.663 119.518 120.200 -0.030 0.000 2.598 134 E HA -0.286 4.065 4.350 0.002 0.000 0.250 134 E C 0.015 176.647 176.600 0.054 0.000 1.037 134 E CA 2.153 58.553 56.400 0.000 0.000 1.274 134 E CB -0.597 29.075 29.700 -0.048 0.000 1.177 134 E HN 0.503 nan 8.360 nan 0.000 0.490 135 I N 1.159 121.759 120.570 0.050 0.000 2.501 135 I HA 0.072 4.243 4.170 0.002 0.000 0.305 135 I C 0.036 176.211 176.117 0.095 0.000 1.197 135 I CA 0.835 62.188 61.300 0.088 0.000 1.793 135 I CB 0.072 38.152 38.000 0.134 0.000 1.521 135 I HN 0.181 nan 8.210 nan 0.000 0.843 136 S N 3.465 119.226 115.700 0.102 0.000 4.483 136 S HA -0.055 4.416 4.470 0.002 0.000 0.144 136 S C 0.009 174.713 174.600 0.174 0.000 0.823 136 S CA 0.120 58.383 58.200 0.105 0.000 0.928 136 S CB -1.354 61.900 63.200 0.090 0.000 0.409 136 S HN 0.850 nan 8.310 nan 0.000 0.786 137 H N 0.023 119.102 119.070 0.015 0.000 1.796 137 H HA -0.045 4.512 4.556 0.002 0.000 0.115 137 H C 0.522 175.852 175.328 0.003 0.000 0.906 137 H CA 1.082 57.134 56.048 0.007 0.000 0.412 137 H CB -0.516 29.248 29.762 0.003 0.000 0.314 137 H HN 0.461 nan 8.280 nan 0.000 0.208 138 T N 1.474 116.114 114.554 0.143 0.000 3.028 138 T HA 0.074 4.425 4.350 0.002 0.000 0.262 138 T C 0.590 175.320 174.700 0.050 0.000 0.916 138 T CA 0.519 62.670 62.100 0.086 0.000 0.873 138 T CB 0.984 69.912 68.868 0.101 0.000 1.232 138 T HN 0.150 nan 8.240 nan 0.000 0.529 139 Q N 0.657 120.494 119.800 0.062 0.000 2.468 139 Q HA -0.163 4.178 4.340 0.002 0.000 0.256 139 Q C -0.264 175.771 176.000 0.058 0.000 0.984 139 Q CA 1.224 57.063 55.803 0.060 0.000 1.110 139 Q CB -1.277 27.488 28.738 0.045 0.000 1.527 139 Q HN 0.589 nan 8.270 nan 0.000 0.535 140 K N -0.672 119.753 120.400 0.042 0.000 2.295 140 K HA 0.805 5.126 4.320 0.002 0.000 0.239 140 K C -0.519 176.073 176.600 -0.013 0.000 0.991 140 K CA -0.176 56.120 56.287 0.015 0.000 0.845 140 K CB 1.899 34.389 32.500 -0.016 0.000 1.197 140 K HN 0.065 nan 8.250 nan 0.000 0.441 141 A N 1.097 123.880 122.820 -0.061 0.000 2.375 141 A HA 0.408 4.729 4.320 0.002 0.000 0.291 141 A C -0.947 176.448 177.584 -0.315 0.000 1.160 141 A CA -0.567 51.352 52.037 -0.196 0.000 0.747 141 A CB 0.973 19.893 19.000 -0.133 0.000 1.170 141 A HN 0.510 nan 8.150 nan 0.000 0.458 142 T N 4.312 118.659 114.554 -0.345 0.000 2.947 142 T HA 0.442 4.793 4.350 0.002 0.000 0.337 142 T C -0.156 174.308 174.700 -0.394 0.000 1.139 142 T CA -0.156 61.741 62.100 -0.339 0.000 0.992 142 T CB -0.399 68.336 68.868 -0.221 0.000 1.043 142 T HN 0.413 nan 8.240 nan 0.000 0.498 143 L N 3.018 123.932 121.223 -0.514 0.000 2.436 143 L HA 0.528 4.869 4.340 0.002 0.000 0.265 143 L C 0.189 176.977 176.870 -0.136 0.000 1.168 143 L CA -0.253 54.348 54.840 -0.398 0.000 0.815 143 L CB 0.436 42.208 42.059 -0.480 0.000 1.109 143 L HN 0.255 nan 8.230 nan 0.000 0.462 144 V N 0.807 120.782 119.914 0.101 0.000 2.525 144 V HA 0.322 4.443 4.120 0.002 0.000 0.299 144 V C -0.534 175.796 176.094 0.393 0.000 1.034 144 V CA -0.712 61.723 62.300 0.226 0.000 0.863 144 V CB 1.863 33.728 31.823 0.069 0.000 0.999 144 V HN 0.938 nan 8.190 nan 0.000 0.423 145 c N 6.631 125.493 118.600 0.436 0.000 2.365 145 c HA 0.843 5.414 4.570 0.002 0.000 0.351 145 c C -0.445 173.750 174.090 0.176 0.000 1.240 145 c CA -0.378 56.073 56.329 0.204 0.000 2.062 145 c CB 0.643 43.059 42.510 -0.157 0.000 2.387 145 c HN 0.820 nan 8.230 nan 0.000 0.537 146 L N 6.061 127.389 121.223 0.174 0.000 2.485 146 L HA 0.642 4.983 4.340 0.002 0.000 0.260 146 L C 0.032 176.979 176.870 0.129 0.000 0.998 146 L CA -0.079 54.867 54.840 0.176 0.000 0.883 146 L CB 0.801 43.032 42.059 0.287 0.000 1.196 146 L HN 0.900 nan 8.230 nan 0.000 0.443 147 A N 2.996 125.873 122.820 0.095 0.000 2.328 147 A HA 0.823 5.144 4.320 0.002 0.000 0.284 147 A C 0.148 177.895 177.584 0.272 0.000 1.160 147 A CA 0.353 52.446 52.037 0.093 0.000 0.818 147 A CB 0.313 19.278 19.000 -0.058 0.000 1.087 147 A HN 0.775 nan 8.150 nan 0.000 0.504 148 T N -1.734 112.986 114.554 0.278 0.000 2.841 148 T HA 0.630 4.981 4.350 0.002 0.000 0.296 148 T C 0.649 175.499 174.700 0.251 0.000 1.166 148 T CA 0.056 62.318 62.100 0.270 0.000 1.007 148 T CB 1.113 70.061 68.868 0.133 0.000 1.253 148 T HN 2.344 nan 8.240 nan 0.000 0.511 149 G N 1.052 109.892 108.800 0.067 0.000 2.258 149 G HA2 -0.183 3.778 3.960 0.002 0.000 0.274 149 G HA3 -0.183 3.778 3.960 0.002 0.000 0.274 149 G C -0.128 174.808 174.900 0.060 0.000 1.021 149 G CA 0.660 45.739 45.100 -0.035 0.000 0.798 149 G HN 1.307 nan 8.290 nan 0.000 0.507 150 F N -1.855 118.152 119.950 0.095 0.000 2.408 150 F HA 0.888 5.416 4.527 0.001 0.000 0.325 150 F C -0.099 175.943 175.800 0.403 0.000 1.082 150 F CA -2.635 55.476 58.000 0.185 0.000 1.032 150 F CB 1.147 40.237 39.000 0.150 0.000 1.259 150 F HN 0.312 nan 8.300 nan 0.000 0.503 151 Y N 0.890 121.508 120.300 0.530 0.000 2.458 151 Y HA 0.288 4.838 4.550 0.001 0.000 0.330 151 Y C -2.939 173.300 175.900 0.564 0.000 1.292 151 Y CA -1.807 56.568 58.100 0.457 0.000 1.262 151 Y CB 1.357 39.953 38.460 0.226 0.000 1.324 151 Y HN 0.563 nan 8.280 nan 0.000 0.468 152 P HA -0.031 nan 4.420 nan 0.000 0.278 152 P C 0.313 177.674 177.300 0.102 0.000 1.270 152 P CA 0.690 63.527 63.100 -0.438 0.000 0.800 152 P CB 0.744 32.317 31.700 -0.211 0.000 1.142 153 D N -0.801 119.632 120.400 0.055 0.000 2.495 153 D HA -0.235 4.406 4.640 0.002 0.000 0.201 153 D C 0.424 176.890 176.300 0.278 0.000 1.041 153 D CA 1.833 55.898 54.000 0.108 0.000 0.890 153 D CB -0.634 40.163 40.800 -0.005 0.000 1.089 153 D HN 0.429 nan 8.370 nan 0.000 0.471 154 H N -1.782 117.390 119.070 0.170 0.000 2.797 154 H HA 0.530 5.087 4.556 0.001 0.000 0.362 154 H C -0.242 175.199 175.328 0.189 0.000 1.183 154 H CA -0.261 55.912 56.048 0.208 0.000 1.197 154 H CB 1.754 31.549 29.762 0.054 0.000 1.835 154 H HN 0.095 nan 8.280 nan 0.000 0.567 155 V N -0.546 119.339 119.914 -0.048 0.000 3.080 155 V HA 0.539 4.660 4.120 0.002 0.000 0.311 155 V C -1.188 174.983 176.094 0.129 0.000 1.389 155 V CA -0.921 61.414 62.300 0.058 0.000 1.049 155 V CB 2.307 34.021 31.823 -0.182 0.000 1.078 155 V HN 0.782 nan 8.190 nan 0.000 0.468 156 E N 1.278 121.539 120.200 0.102 0.000 2.235 156 E HA 0.521 4.872 4.350 0.002 0.000 0.252 156 E C -1.187 175.436 176.600 0.038 0.000 0.886 156 E CA -0.398 56.087 56.400 0.142 0.000 0.767 156 E CB 2.361 32.200 29.700 0.232 0.000 1.205 156 E HN 0.715 nan 8.360 nan 0.000 0.421 157 L N 2.392 123.623 121.223 0.013 0.000 2.350 157 L HA 0.501 4.842 4.340 0.002 0.000 0.275 157 L C -0.473 176.389 176.870 -0.014 0.000 1.099 157 L CA 0.027 54.837 54.840 -0.050 0.000 0.808 157 L CB 1.240 43.248 42.059 -0.084 0.000 1.149 157 L HN 0.451 nan 8.230 nan 0.000 0.442 158 S N 3.232 118.896 115.700 -0.061 0.000 2.564 158 S HA 0.568 5.039 4.470 0.002 0.000 0.274 158 S C -1.885 172.637 174.600 -0.129 0.000 1.124 158 S CA -0.594 57.596 58.200 -0.016 0.000 0.869 158 S CB 0.995 64.319 63.200 0.206 0.000 1.105 158 S HN 0.577 nan 8.310 nan 0.000 0.472 159 W N 2.819 124.044 121.300 -0.125 0.000 2.417 159 W HA 0.631 5.292 4.660 0.002 0.000 0.315 159 W C -1.432 174.940 176.519 -0.245 0.000 1.045 159 W CA -0.366 56.942 57.345 -0.062 0.000 1.221 159 W CB 1.124 30.538 29.460 -0.077 0.000 1.309 159 W HN 0.552 nan 8.180 nan 0.000 0.453 160 W N 3.684 125.112 121.300 0.212 0.000 2.600 160 W HA 0.616 5.277 4.660 0.002 0.000 0.325 160 W C -1.103 175.503 176.519 0.145 0.000 1.034 160 W CA -0.999 56.421 57.345 0.126 0.000 1.226 160 W CB 1.249 30.743 29.460 0.056 0.000 1.379 160 W HN -0.176 nan 8.180 nan 0.000 0.466 161 V N 4.684 124.768 119.914 0.283 0.000 2.378 161 V HA 0.211 4.332 4.120 0.002 0.000 0.288 161 V C -0.073 176.099 176.094 0.131 0.000 1.016 161 V CA -1.201 61.191 62.300 0.153 0.000 0.840 161 V CB 1.188 33.104 31.823 0.154 0.000 0.994 161 V HN 0.693 nan 8.190 nan 0.000 0.431 162 N N 3.703 122.452 118.700 0.081 0.000 2.716 162 N HA -0.183 4.558 4.740 0.002 0.000 0.250 162 N C 0.630 176.230 175.510 0.151 0.000 1.033 162 N CA 1.611 54.717 53.050 0.094 0.000 0.727 162 N CB -0.980 37.539 38.487 0.053 0.000 0.950 162 N HN 1.619 nan 8.380 nan 0.000 0.541 163 G N -1.041 107.902 108.800 0.238 0.000 2.856 163 G HA2 -0.109 3.852 3.960 0.002 0.000 0.674 163 G HA3 -0.109 3.852 3.960 0.002 0.000 0.674 163 G C 0.397 175.517 174.900 0.366 0.000 1.519 163 G CA 0.516 45.807 45.100 0.319 0.000 0.940 163 G HN 0.386 nan 8.290 nan 0.000 0.564 164 K N -0.723 119.995 120.400 0.530 0.000 2.822 164 K HA -0.156 4.165 4.320 0.002 0.000 0.435 164 K C 0.574 177.108 176.600 -0.111 0.000 0.376 164 K CA 2.096 58.535 56.287 0.254 0.000 1.927 164 K CB -1.485 31.096 32.500 0.135 0.000 0.613 164 K HN 2.361 nan 8.250 nan 0.000 0.386 165 E N -0.026 120.005 120.200 -0.282 0.000 8.364 165 E HA -0.106 4.245 4.350 0.002 0.000 0.471 165 E C -1.111 175.184 176.600 -0.508 0.000 1.001 165 E CA 0.462 56.277 56.400 -0.974 0.000 1.790 165 E CB -0.288 28.294 29.700 -1.863 0.000 0.993 165 E HN 0.446 nan 8.360 nan 0.000 0.262 166 V N 1.128 120.738 119.914 -0.507 0.000 3.007 166 V HA 0.660 4.781 4.120 0.002 0.000 0.311 166 V C 0.164 175.979 176.094 -0.465 0.000 1.120 166 V CA -0.341 61.764 62.300 -0.326 0.000 0.980 166 V CB 1.892 33.634 31.823 -0.135 0.000 1.033 166 V HN 0.825 nan 8.190 nan 0.000 0.429 167 H N 0.736 119.758 119.070 -0.081 0.000 3.205 167 H HA 0.321 4.878 4.556 0.002 0.000 0.252 167 H C 1.293 176.586 175.328 -0.059 0.000 1.015 167 H CA 0.618 56.634 56.048 -0.054 0.000 1.192 167 H CB 1.221 30.953 29.762 -0.050 0.000 1.474 167 H HN 0.715 nan 8.280 nan 0.000 0.484 168 S N 0.023 115.739 115.700 0.027 0.000 2.600 168 S HA 0.293 4.764 4.470 0.002 0.000 0.265 168 S C 1.241 175.788 174.600 -0.089 0.000 1.325 168 S CA 0.534 58.718 58.200 -0.028 0.000 1.002 168 S CB 0.321 63.493 63.200 -0.045 0.000 0.921 168 S HN 0.665 nan 8.310 nan 0.000 0.554 169 G N 1.163 109.906 108.800 -0.093 0.000 2.450 169 G HA2 -0.164 3.797 3.960 0.002 0.000 0.302 169 G HA3 -0.164 3.797 3.960 0.002 0.000 0.302 169 G C -0.114 174.675 174.900 -0.185 0.000 0.957 169 G CA 0.694 45.715 45.100 -0.132 0.000 1.005 169 G HN 0.846 nan 8.290 nan 0.000 0.514 170 V N -1.217 118.617 119.914 -0.134 0.000 3.001 170 V HA 0.826 4.947 4.120 0.002 0.000 0.314 170 V C 0.105 176.172 176.094 -0.045 0.000 1.099 170 V CA -0.578 61.634 62.300 -0.146 0.000 0.989 170 V CB 2.483 34.256 31.823 -0.083 0.000 1.040 170 V HN 0.707 nan 8.190 nan 0.000 0.434 171 C N 1.908 121.208 119.300 0.001 0.000 2.947 171 C HA 0.641 5.102 4.460 0.002 0.000 0.401 171 C C -0.358 174.693 174.990 0.101 0.000 1.019 171 C CA -0.079 58.962 59.018 0.039 0.000 1.230 171 C CB 0.729 28.469 27.740 -0.000 0.000 1.644 171 C HN 1.008 nan 8.230 nan 0.000 0.523 172 T N 4.295 118.917 114.554 0.114 0.000 2.863 172 T HA 0.403 4.754 4.350 0.002 0.000 0.285 172 T C -0.830 173.931 174.700 0.102 0.000 1.009 172 T CA -0.337 61.843 62.100 0.134 0.000 0.989 172 T CB 1.374 70.335 68.868 0.155 0.000 1.004 172 T HN 0.687 nan 8.240 nan 0.000 0.455 173 D N 3.911 124.371 120.400 0.100 0.000 2.548 173 D HA 0.024 4.665 4.640 0.002 0.000 0.231 173 D C -0.994 175.365 176.300 0.100 0.000 1.142 173 D CA -1.316 52.736 54.000 0.087 0.000 0.866 173 D CB 0.633 41.486 40.800 0.089 0.000 1.190 173 D HN 0.245 nan 8.370 nan 0.000 0.469 174 P HA -0.167 nan 4.420 nan 0.000 0.216 174 P C 0.460 177.800 177.300 0.067 0.000 1.150 174 P CA 1.685 64.812 63.100 0.045 0.000 0.843 174 P CB 0.310 32.020 31.700 0.016 0.000 0.787 175 Q N -2.266 117.595 119.800 0.101 0.000 2.738 175 Q HA 0.389 4.730 4.340 0.002 0.000 0.301 175 Q C -3.418 172.661 176.000 0.131 0.000 0.901 175 Q CA -2.072 53.828 55.803 0.162 0.000 0.756 175 Q CB 0.568 29.336 28.738 0.051 0.000 1.463 175 Q HN -0.103 nan 8.270 nan 0.000 0.432 176 P HA 0.390 nan 4.420 nan 0.000 0.276 176 P C -0.662 176.642 177.300 0.006 0.000 1.244 176 P CA -0.490 62.653 63.100 0.072 0.000 0.801 176 P CB 0.571 32.298 31.700 0.045 0.000 1.006 177 L N -1.204 120.074 121.223 0.092 0.000 2.346 177 L HA 0.613 4.954 4.340 0.002 0.000 0.274 177 L C -0.060 176.962 176.870 0.253 0.000 1.007 177 L CA -0.981 53.935 54.840 0.127 0.000 0.818 177 L CB 0.785 42.892 42.059 0.080 0.000 1.284 177 L HN 0.165 nan 8.230 nan 0.000 0.424 178 K N 1.722 122.301 120.400 0.299 0.000 2.436 178 K HA 0.072 4.393 4.320 0.002 0.000 0.275 178 K C 0.161 176.774 176.600 0.022 0.000 0.999 178 K CA 0.309 56.701 56.287 0.175 0.000 0.980 178 K CB 0.685 33.257 32.500 0.119 0.000 0.919 178 K HN 0.708 nan 8.250 nan 0.000 0.484 179 E N 2.262 122.412 120.200 -0.083 0.000 2.416 179 E HA -0.091 4.260 4.350 0.002 0.000 0.189 179 E C -0.504 176.051 176.600 -0.076 0.000 1.091 179 E CA 0.125 56.479 56.400 -0.078 0.000 0.889 179 E CB -0.088 29.541 29.700 -0.118 0.000 1.015 179 E HN 0.454 nan 8.360 nan 0.000 0.479 180 Q N -2.700 117.062 119.800 -0.064 0.000 3.547 180 Q HA 0.042 4.383 4.340 0.002 0.000 0.164 180 Q C -2.788 173.188 176.000 -0.040 0.000 0.868 180 Q CA -0.693 55.078 55.803 -0.053 0.000 1.291 180 Q CB -0.634 28.061 28.738 -0.073 0.000 1.456 180 Q HN -0.150 nan 8.270 nan 0.000 0.631 181 P HA -0.196 nan 4.420 nan 0.000 0.218 181 P C 0.505 177.807 177.300 0.004 0.000 1.147 181 P CA 2.102 65.211 63.100 0.016 0.000 0.827 181 P CB 0.077 31.792 31.700 0.025 0.000 0.778 182 A N -0.865 121.949 122.820 -0.011 0.000 2.915 182 A HA 0.383 4.704 4.320 0.002 0.000 0.292 182 A C 0.763 178.331 177.584 -0.026 0.000 1.632 182 A CA 0.220 52.249 52.037 -0.013 0.000 1.337 182 A CB -1.481 17.510 19.000 -0.015 0.000 1.111 182 A HN 0.316 nan 8.150 nan 0.000 0.569 183 L N 0.035 121.245 121.223 -0.020 0.000 2.478 183 L HA -0.055 4.286 4.340 0.002 0.000 0.292 183 L C 0.724 177.583 176.870 -0.018 0.000 1.154 183 L CA 1.016 55.836 54.840 -0.033 0.000 1.529 183 L CB -0.363 41.655 42.059 -0.069 0.000 2.638 183 L HN 0.560 nan 8.230 nan 0.000 0.510 184 N N 0.299 119.001 118.700 0.003 0.000 1.631 184 N HA -0.244 4.497 4.740 0.002 0.000 0.211 184 N C 0.561 176.106 175.510 0.058 0.000 1.018 184 N CA 2.265 55.347 53.050 0.052 0.000 4.261 184 N CB -1.422 37.099 38.487 0.057 0.000 0.669 184 N HN 0.442 nan 8.380 nan 0.000 0.246 185 D N 1.394 121.773 120.400 -0.034 0.000 2.218 185 D HA 0.012 4.653 4.640 0.002 0.000 0.204 185 D C 0.669 176.759 176.300 -0.348 0.000 0.976 185 D CA 1.169 55.047 54.000 -0.202 0.000 0.853 185 D CB -0.389 40.258 40.800 -0.256 0.000 0.939 185 D HN 0.488 nan 8.370 nan 0.000 0.481 186 S N 0.273 115.825 115.700 -0.247 0.000 3.082 186 S HA -0.209 4.262 4.470 0.002 0.000 0.371 186 S C 0.486 174.774 174.600 -0.521 0.000 1.191 186 S CA 0.136 58.142 58.200 -0.323 0.000 0.962 186 S CB 0.338 63.391 63.200 -0.244 0.000 0.652 186 S HN 0.079 nan 8.310 nan 0.000 0.476 187 R N 2.028 122.244 120.500 -0.473 0.000 2.583 187 R HA 0.517 4.858 4.340 0.002 0.000 0.268 187 R C -0.742 175.137 176.300 -0.701 0.000 1.101 187 R CA -0.385 55.431 56.100 -0.473 0.000 1.180 187 R CB 0.380 30.503 30.300 -0.295 0.000 1.128 187 R HN 0.630 nan 8.270 nan 0.000 0.568 188 Y N -1.075 118.931 120.300 -0.489 0.000 2.659 188 Y HA 0.707 5.257 4.550 0.001 0.000 0.333 188 Y C 0.046 175.486 175.900 -0.766 0.000 1.064 188 Y CA -1.004 56.692 58.100 -0.672 0.000 1.141 188 Y CB 1.776 39.758 38.460 -0.797 0.000 1.316 188 Y HN 0.633 nan 8.280 nan 0.000 0.509 189 A N 0.848 123.602 122.820 -0.110 0.000 2.527 189 A HA 0.910 5.231 4.320 0.002 0.000 0.293 189 A C -2.205 175.555 177.584 0.292 0.000 1.117 189 A CA -0.713 51.425 52.037 0.167 0.000 0.723 189 A CB 2.011 21.074 19.000 0.105 0.000 1.313 189 A HN 0.660 nan 8.150 nan 0.000 0.411 190 L N 0.263 121.671 121.223 0.308 0.000 2.612 190 L HA 0.682 5.023 4.340 0.002 0.000 0.256 190 L C -0.432 176.522 176.870 0.141 0.000 0.949 190 L CA 0.368 55.336 54.840 0.213 0.000 0.867 190 L CB 2.121 44.315 42.059 0.225 0.000 1.417 190 L HN 1.285 nan 8.230 nan 0.000 0.414 191 S N 1.265 117.032 115.700 0.112 0.000 2.632 191 S HA 1.034 5.505 4.470 0.002 0.000 0.289 191 S C -0.792 173.886 174.600 0.130 0.000 1.115 191 S CA 0.016 58.280 58.200 0.106 0.000 0.889 191 S CB 1.862 65.108 63.200 0.076 0.000 1.116 191 S HN 1.298 nan 8.310 nan 0.000 0.486 192 S N 0.298 116.114 115.700 0.194 0.000 2.570 192 S HA 0.862 5.333 4.470 0.002 0.000 0.270 192 S C -1.653 173.156 174.600 0.347 0.000 1.149 192 S CA -1.175 57.198 58.200 0.290 0.000 0.837 192 S CB 1.383 64.844 63.200 0.435 0.000 1.124 192 S HN 0.824 nan 8.310 nan 0.000 0.465 193 R N 0.324 120.934 120.500 0.183 0.000 2.686 193 R HA 0.777 5.118 4.340 0.002 0.000 0.286 193 R C -1.576 174.479 176.300 -0.408 0.000 0.969 193 R CA -0.684 55.390 56.100 -0.044 0.000 0.898 193 R CB 1.288 31.537 30.300 -0.085 0.000 1.183 193 R HN 0.614 nan 8.270 nan 0.000 0.456 194 L N 1.636 122.374 121.223 -0.810 0.000 2.342 194 L HA 0.542 4.883 4.340 0.002 0.000 0.276 194 L C -0.866 175.630 176.870 -0.623 0.000 0.997 194 L CA -0.369 53.868 54.840 -1.005 0.000 0.838 194 L CB 1.161 42.128 42.059 -1.821 0.000 1.224 194 L HN 0.602 nan 8.230 nan 0.000 0.416 195 R N 4.341 124.596 120.500 -0.408 0.000 2.393 195 R HA 0.847 5.188 4.340 0.002 0.000 0.310 195 R C -1.479 174.684 176.300 -0.228 0.000 0.968 195 R CA -0.551 55.373 56.100 -0.294 0.000 0.867 195 R CB 1.438 31.614 30.300 -0.206 0.000 1.124 195 R HN 0.570 nan 8.270 nan 0.000 0.450 196 V N 0.932 120.745 119.914 -0.170 0.000 2.888 196 V HA 0.448 4.569 4.120 0.002 0.000 0.309 196 V C -0.184 175.936 176.094 0.042 0.000 1.114 196 V CA -1.091 61.163 62.300 -0.078 0.000 0.940 196 V CB 1.746 33.562 31.823 -0.012 0.000 1.021 196 V HN 0.940 nan 8.190 nan 0.000 0.426 197 S N 2.751 118.482 115.700 0.051 0.000 2.952 197 S HA 0.080 4.551 4.470 0.002 0.000 0.351 197 S C 1.576 176.309 174.600 0.221 0.000 1.211 197 S CA 0.319 58.590 58.200 0.118 0.000 1.002 197 S CB 0.311 63.589 63.200 0.129 0.000 0.702 197 S HN 2.290 nan 8.310 nan 0.000 0.495 198 A N 3.667 126.592 122.820 0.174 0.000 1.986 198 A HA -0.138 4.183 4.320 0.002 0.000 0.220 198 A C 2.526 180.272 177.584 0.270 0.000 1.171 198 A CA 2.165 54.339 52.037 0.228 0.000 0.640 198 A CB -1.841 17.256 19.000 0.161 0.000 0.811 198 A HN 1.379 nan 8.150 nan 0.000 0.451 199 T N -4.193 110.491 114.554 0.218 0.000 2.995 199 T HA -0.062 4.289 4.350 0.002 0.000 0.269 199 T C 1.570 176.408 174.700 0.230 0.000 1.091 199 T CA 1.284 63.494 62.100 0.184 0.000 1.128 199 T CB -0.396 68.557 68.868 0.143 0.000 0.891 199 T HN 0.351 nan 8.240 nan 0.000 0.492 200 F N 0.150 120.208 119.950 0.181 0.000 2.335 200 F HA 0.237 4.765 4.527 0.002 0.000 0.296 200 F C 2.134 178.154 175.800 0.367 0.000 1.091 200 F CA 0.084 58.219 58.000 0.225 0.000 1.399 200 F CB -0.125 39.010 39.000 0.225 0.000 1.067 200 F HN 0.273 nan 8.300 nan 0.000 0.520 201 W N 1.257 122.771 121.300 0.356 0.000 2.441 201 W HA -0.160 4.501 4.660 0.002 0.000 0.302 201 W C 1.764 178.399 176.519 0.194 0.000 1.191 201 W CA 1.300 58.826 57.345 0.301 0.000 1.327 201 W CB -0.564 28.961 29.460 0.108 0.000 1.128 201 W HN 0.054 nan 8.180 nan 0.000 0.522 202 Q N 0.134 119.895 119.800 -0.065 0.000 2.297 202 Q HA -0.218 4.123 4.340 0.002 0.000 0.208 202 Q C 0.657 176.537 176.000 -0.201 0.000 0.981 202 Q CA 1.277 56.953 55.803 -0.212 0.000 0.876 202 Q CB -0.554 28.180 28.738 -0.007 0.000 0.921 202 Q HN 0.066 nan 8.270 nan 0.000 0.446 203 D N 1.983 122.299 120.400 -0.141 0.000 2.540 203 D HA 0.025 4.666 4.640 0.002 0.000 0.237 203 D C -2.263 173.936 176.300 -0.168 0.000 1.181 203 D CA -2.078 51.831 54.000 -0.151 0.000 1.119 203 D CB 0.185 40.868 40.800 -0.194 0.000 1.119 203 D HN 0.011 nan 8.370 nan 0.000 0.498 204 P HA -0.096 nan 4.420 nan 0.000 0.266 204 P C 0.629 177.901 177.300 -0.047 0.000 1.180 204 P CA 0.389 63.429 63.100 -0.100 0.000 0.765 204 P CB 0.592 32.230 31.700 -0.103 0.000 0.806 205 R N 0.134 120.679 120.500 0.075 0.000 2.354 205 R HA -0.097 4.244 4.340 0.002 0.000 0.361 205 R C -0.482 175.909 176.300 0.152 0.000 0.280 205 R CA 0.265 56.434 56.100 0.115 0.000 1.424 205 R CB -1.469 28.825 30.300 -0.010 0.000 1.781 205 R HN 0.439 nan 8.270 nan 0.000 0.225 206 N N 2.035 120.706 118.700 -0.048 0.000 2.402 206 N HA 0.058 4.799 4.740 0.002 0.000 0.252 206 N C -1.079 174.210 175.510 -0.368 0.000 1.118 206 N CA 0.133 52.999 53.050 -0.306 0.000 0.945 206 N CB 0.648 38.738 38.487 -0.662 0.000 1.147 206 N HN 0.245 nan 8.380 nan 0.000 0.495 207 H N 3.514 122.283 119.070 -0.503 0.000 2.620 207 H HA 0.194 4.751 4.556 0.002 0.000 0.313 207 H C -0.800 174.154 175.328 -0.624 0.000 1.075 207 H CA -0.109 55.461 56.048 -0.797 0.000 1.397 207 H CB 0.391 29.461 29.762 -1.154 0.000 1.446 207 H HN 0.253 nan 8.280 nan 0.000 0.493 208 F N 4.007 123.616 119.950 -0.568 0.000 2.458 208 F HA 0.471 4.999 4.527 0.001 0.000 0.330 208 F C 0.521 176.048 175.800 -0.454 0.000 1.082 208 F CA -0.762 57.108 58.000 -0.218 0.000 0.995 208 F CB 1.459 40.545 39.000 0.144 0.000 1.170 208 F HN 0.461 nan 8.300 nan 0.000 0.478 209 R N 2.041 122.603 120.500 0.103 0.000 2.523 209 R HA 0.451 4.792 4.340 0.002 0.000 0.278 209 R C -1.967 174.340 176.300 0.012 0.000 1.150 209 R CA -0.474 55.621 56.100 -0.008 0.000 0.987 209 R CB 1.236 31.505 30.300 -0.052 0.000 1.232 209 R HN 0.904 nan 8.270 nan 0.000 0.424 210 c N 3.489 121.926 118.600 -0.272 0.000 2.401 210 c HA 0.497 5.068 4.570 0.002 0.000 0.365 210 c C -0.361 173.549 174.090 -0.301 0.000 1.250 210 c CA -0.048 55.893 56.329 -0.647 0.000 2.131 210 c CB 1.096 43.075 42.510 -0.886 0.000 2.445 210 c HN 0.925 nan 8.230 nan 0.000 0.550 211 Q N 4.477 124.136 119.800 -0.235 0.000 2.294 211 Q HA 0.559 4.900 4.340 0.002 0.000 0.264 211 Q C -1.778 174.158 176.000 -0.106 0.000 0.992 211 Q CA -0.410 55.326 55.803 -0.111 0.000 0.747 211 Q CB 1.636 30.370 28.738 -0.006 0.000 1.262 211 Q HN 0.707 nan 8.270 nan 0.000 0.452 212 V N 3.596 123.428 119.914 -0.136 0.000 2.439 212 V HA 0.282 4.403 4.120 0.002 0.000 0.282 212 V C -0.141 175.886 176.094 -0.112 0.000 1.039 212 V CA -0.545 61.672 62.300 -0.139 0.000 0.913 212 V CB 1.566 33.276 31.823 -0.190 0.000 0.983 212 V HN 0.708 nan 8.190 nan 0.000 0.460 213 Q N 4.301 124.037 119.800 -0.107 0.000 2.431 213 Q HA 0.333 4.674 4.340 0.002 0.000 0.249 213 Q C -1.240 174.596 176.000 -0.273 0.000 1.025 213 Q CA -0.510 55.186 55.803 -0.179 0.000 0.835 213 Q CB 1.191 29.837 28.738 -0.153 0.000 1.207 213 Q HN 0.643 nan 8.270 nan 0.000 0.490 214 F N 4.126 123.846 119.950 -0.383 0.000 2.394 214 F HA 0.391 4.919 4.527 0.001 0.000 0.340 214 F C -1.370 174.188 175.800 -0.403 0.000 1.105 214 F CA -0.545 57.270 58.000 -0.307 0.000 1.124 214 F CB 0.666 39.563 39.000 -0.173 0.000 1.145 214 F HN 0.376 nan 8.300 nan 0.000 0.505 215 Y N 4.718 124.493 120.300 -0.874 0.000 2.334 215 Y HA 0.621 5.172 4.550 0.001 0.000 0.336 215 Y C 0.529 175.826 175.900 -1.005 0.000 0.960 215 Y CA -0.303 57.405 58.100 -0.653 0.000 1.164 215 Y CB 1.465 39.743 38.460 -0.304 0.000 1.155 215 Y HN 0.791 nan 8.280 nan 0.000 0.478 216 G N 1.946 110.456 108.800 -0.484 0.000 3.253 216 G HA2 0.486 4.447 3.960 0.002 0.000 0.175 216 G HA3 0.486 4.447 3.960 0.002 0.000 0.175 216 G C -0.651 174.224 174.900 -0.042 0.000 1.098 216 G CA -1.053 43.901 45.100 -0.244 0.000 0.790 216 G HN 0.452 nan 8.290 nan 0.000 0.648 217 L N 0.422 121.646 121.223 0.002 0.000 2.461 217 L HA 0.420 4.761 4.340 0.002 0.000 0.259 217 L C 0.768 177.629 176.870 -0.015 0.000 1.248 217 L CA 0.049 54.881 54.840 -0.013 0.000 0.823 217 L CB 0.750 42.758 42.059 -0.086 0.000 1.111 217 L HN 0.434 nan 8.230 nan 0.000 0.516 218 S N -0.520 115.179 115.700 -0.003 0.000 2.536 218 S HA 0.186 4.657 4.470 0.002 0.000 0.298 218 S C -0.469 174.130 174.600 -0.001 0.000 1.083 218 S CA -0.798 57.405 58.200 0.004 0.000 0.995 218 S CB 1.545 64.759 63.200 0.022 0.000 1.058 218 S HN 0.566 nan 8.310 nan 0.000 0.488 219 E N 2.683 122.882 120.200 -0.002 0.000 2.508 219 E HA -0.113 4.238 4.350 0.002 0.000 0.266 219 E C -0.188 176.421 176.600 0.014 0.000 1.010 219 E CA 0.735 57.134 56.400 -0.001 0.000 0.955 219 E CB 0.002 29.702 29.700 0.000 0.000 0.946 219 E HN 0.822 nan 8.360 nan 0.000 0.454 220 N N 2.946 121.658 118.700 0.021 0.000 2.648 220 N HA -0.217 4.524 4.740 0.002 0.000 0.265 220 N C -1.932 173.602 175.510 0.040 0.000 1.100 220 N CA 1.202 54.271 53.050 0.031 0.000 0.715 220 N CB -0.801 37.701 38.487 0.025 0.000 0.881 220 N HN 0.506 nan 8.380 nan 0.000 0.548 221 D N 0.752 121.186 120.400 0.057 0.000 2.354 221 D HA 0.123 4.764 4.640 0.002 0.000 0.230 221 D C -0.508 175.869 176.300 0.128 0.000 1.361 221 D CA -0.346 53.700 54.000 0.076 0.000 0.992 221 D CB 0.580 41.416 40.800 0.061 0.000 1.409 221 D HN 0.401 nan 8.370 nan 0.000 0.573 222 E N 2.826 123.100 120.200 0.123 0.000 2.812 222 E HA -0.076 4.275 4.350 0.002 0.000 0.276 222 E C -0.967 175.799 176.600 0.277 0.000 0.946 222 E CA 0.545 57.035 56.400 0.150 0.000 0.971 222 E CB 0.476 30.233 29.700 0.095 0.000 0.960 222 E HN 0.472 nan 8.360 nan 0.000 0.479 223 W N 4.880 126.184 121.300 0.005 0.000 3.261 223 W HA 0.133 4.794 4.660 0.001 0.000 0.321 223 W C -0.979 175.538 176.519 -0.004 0.000 1.076 223 W CA -0.422 56.922 57.345 -0.001 0.000 1.261 223 W CB 1.066 30.524 29.460 -0.003 0.000 1.166 223 W HN 0.539 nan 8.180 nan 0.000 0.395 224 T N 2.117 116.369 114.554 -0.503 0.000 3.051 224 T HA -0.033 4.318 4.350 0.002 0.000 0.255 224 T C 0.890 175.270 174.700 -0.534 0.000 1.085 224 T CA 0.468 62.333 62.100 -0.391 0.000 1.109 224 T CB 0.074 68.786 68.868 -0.259 0.000 0.921 224 T HN 0.227 nan 8.240 nan 0.000 0.488 225 Q N 2.210 121.382 119.800 -1.047 0.000 2.333 225 Q HA -0.024 4.317 4.340 0.002 0.000 0.299 225 Q C 0.981 176.846 176.000 -0.225 0.000 1.067 225 Q CA 0.191 55.582 55.803 -0.686 0.000 0.943 225 Q CB 0.417 28.609 28.738 -0.910 0.000 1.233 225 Q HN 0.229 nan 8.270 nan 0.000 0.401 226 D N 2.338 122.692 120.400 -0.077 0.000 2.104 226 D HA -0.151 4.490 4.640 0.002 0.000 0.194 226 D C 0.428 176.802 176.300 0.123 0.000 0.994 226 D CA 1.219 55.232 54.000 0.022 0.000 0.830 226 D CB 0.293 41.105 40.800 0.019 0.000 0.959 226 D HN 0.574 nan 8.370 nan 0.000 0.452 227 R N 0.021 120.628 120.500 0.178 0.000 2.893 227 R HA 0.408 4.749 4.340 0.002 0.000 0.279 227 R C 0.290 176.775 176.300 0.308 0.000 1.076 227 R CA -0.181 56.048 56.100 0.216 0.000 1.203 227 R CB 0.110 30.536 30.300 0.209 0.000 1.137 227 R HN -0.020 nan 8.270 nan 0.000 0.541 228 A N 0.968 123.878 122.820 0.148 0.000 2.425 228 A HA 0.067 4.388 4.320 0.002 0.000 0.242 228 A C -0.004 177.478 177.584 -0.171 0.000 1.077 228 A CA -0.332 51.728 52.037 0.040 0.000 0.781 228 A CB 0.158 19.150 19.000 -0.013 0.000 1.020 228 A HN 0.737 nan 8.150 nan 0.000 0.494 229 K N 2.799 122.961 120.400 -0.396 0.000 2.419 229 K HA 0.116 4.437 4.320 0.002 0.000 0.282 229 K C -2.098 174.126 176.600 -0.626 0.000 1.056 229 K CA -1.210 54.511 56.287 -0.944 0.000 1.035 229 K CB 0.353 32.494 32.500 -0.599 0.000 0.921 229 K HN 0.395 nan 8.250 nan 0.000 0.472 230 P HA -0.005 nan 4.420 nan 0.000 0.241 230 P C -0.242 177.003 177.300 -0.092 0.000 1.760 230 P CA -0.232 62.667 63.100 -0.335 0.000 1.081 230 P CB -0.173 31.319 31.700 -0.347 0.000 1.975 231 V N -0.345 119.526 119.914 -0.071 0.000 3.109 231 V HA 0.484 4.605 4.120 0.002 0.000 0.317 231 V C 0.588 176.748 176.094 0.110 0.000 1.074 231 V CA -0.631 61.669 62.300 0.001 0.000 1.033 231 V CB 0.171 31.962 31.823 -0.054 0.000 1.111 231 V HN 0.155 nan 8.190 nan 0.000 0.458 232 T N 3.577 118.149 114.554 0.030 0.000 2.939 232 T HA 0.350 4.701 4.350 0.002 0.000 0.312 232 T C -0.057 174.654 174.700 0.020 0.000 1.064 232 T CA 0.805 62.892 62.100 -0.021 0.000 1.136 232 T CB -0.338 68.496 68.868 -0.056 0.000 1.035 232 T HN 1.116 nan 8.240 nan 0.000 0.538 233 Q N 0.259 120.066 119.800 0.011 0.000 2.848 233 Q HA 0.498 4.839 4.340 0.002 0.000 0.288 233 Q C -2.132 173.843 176.000 -0.043 0.000 0.907 233 Q CA -1.063 54.733 55.803 -0.011 0.000 0.792 233 Q CB 0.535 29.286 28.738 0.020 0.000 1.534 233 Q HN 0.368 nan 8.270 nan 0.000 0.419 234 I N 1.277 121.806 120.570 -0.069 0.000 2.354 234 I HA 0.434 4.605 4.170 0.002 0.000 0.292 234 I C -0.887 175.179 176.117 -0.084 0.000 0.989 234 I CA -0.618 60.628 61.300 -0.089 0.000 1.188 234 I CB 1.986 39.919 38.000 -0.111 0.000 1.342 234 I HN 0.500 nan 8.210 nan 0.000 0.457 235 V N 6.156 126.015 119.914 -0.091 0.000 2.349 235 V HA 0.639 4.760 4.120 0.002 0.000 0.284 235 V C -0.111 175.920 176.094 -0.105 0.000 1.014 235 V CA -0.406 61.838 62.300 -0.093 0.000 0.826 235 V CB 1.051 32.813 31.823 -0.102 0.000 1.009 235 V HN 0.849 nan 8.190 nan 0.000 0.431 236 S N 3.453 119.093 115.700 -0.099 0.000 2.745 236 S HA 1.013 5.484 4.470 0.002 0.000 0.306 236 S C -0.374 174.174 174.600 -0.086 0.000 1.137 236 S CA -0.446 57.687 58.200 -0.111 0.000 0.900 236 S CB 2.496 65.621 63.200 -0.125 0.000 1.176 236 S HN 1.229 nan 8.310 nan 0.000 0.520 237 A N -0.051 122.712 122.820 -0.095 0.000 2.479 237 A HA 0.865 5.186 4.320 0.002 0.000 0.296 237 A C -0.707 176.849 177.584 -0.046 0.000 1.121 237 A CA -0.809 51.192 52.037 -0.060 0.000 0.743 237 A CB 1.335 20.292 19.000 -0.072 0.000 1.323 237 A HN 0.862 nan 8.150 nan 0.000 0.415 238 E N -0.823 119.375 120.200 -0.003 0.000 2.449 238 E HA 0.827 5.178 4.350 0.002 0.000 0.254 238 E C -0.697 175.908 176.600 0.008 0.000 0.907 238 E CA -0.864 55.513 56.400 -0.038 0.000 0.840 238 E CB 2.247 32.006 29.700 0.099 0.000 1.459 238 E HN 1.430 nan 8.360 nan 0.000 0.407 239 A N -0.057 122.707 122.820 -0.093 0.000 2.583 239 A HA 0.407 4.728 4.320 0.002 0.000 0.300 239 A C -2.386 175.229 177.584 0.052 0.000 0.966 239 A CA -0.868 51.271 52.037 0.170 0.000 0.673 239 A CB 0.084 19.293 19.000 0.347 0.000 1.297 239 A HN 0.507 nan 8.150 nan 0.000 0.418 240 W N 0.224 121.702 121.300 0.296 0.000 2.762 240 W HA 0.597 5.258 4.660 0.002 0.000 0.355 240 W C 0.902 177.409 176.519 -0.021 0.000 1.124 240 W CA 0.067 57.518 57.345 0.175 0.000 1.141 240 W CB 1.567 31.083 29.460 0.093 0.000 1.432 240 W HN 1.298 nan 8.180 nan 0.000 0.586 241 G N 2.134 111.030 108.800 0.160 0.000 2.327 241 G HA2 0.176 4.137 3.960 0.002 0.000 0.278 241 G HA3 0.176 4.137 3.960 0.002 0.000 0.278 241 G C -0.390 174.255 174.900 -0.426 0.000 1.145 241 G CA -0.462 44.512 45.100 -0.210 0.000 1.097 241 G HN 0.385 nan 8.290 nan 0.000 0.430 242 R N 3.113 123.018 120.500 -0.991 0.000 2.229 242 R HA 0.578 4.919 4.340 0.002 0.000 0.332 242 R C 0.603 176.617 176.300 -0.478 0.000 0.989 242 R CA -0.564 55.173 56.100 -0.604 0.000 0.842 242 R CB 0.764 30.806 30.300 -0.430 0.000 1.119 242 R HN 0.501 nan 8.270 nan 0.000 0.456 243 A N 3.701 126.383 122.820 -0.230 0.000 2.281 243 A HA 0.170 4.491 4.320 0.002 0.000 0.271 243 A C -0.349 177.206 177.584 -0.049 0.000 1.196 243 A CA 0.364 52.328 52.037 -0.122 0.000 0.807 243 A CB -0.064 18.891 19.000 -0.075 0.000 1.138 243 A HN 1.072 nan 8.150 nan 0.000 0.506 244 D N 0.000 120.403 120.400 0.004 0.000 6.856 244 D HA 0.000 4.641 4.640 0.002 0.000 0.175 244 D CA 0.000 54.027 54.000 0.045 0.000 0.868 244 D CB 0.000 40.819 40.800 0.031 0.000 0.688 244 D HN 0.000 nan 8.370 nan 0.000 0.683