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 2lbp_1_A DATA FIRST_RESID 1 DATA SEQUENCE DDIKVAVVGA MSGPIAQWGI MEFNGAEQAI KDINAKGGIK GDKLVGVEYD DATA SEQUENCE DAcDPKQAVA VANKIVNDGI KYVIGHLcSS STQPASDIYE DEGILMISPG DATA SEQUENCE ATAPELTQRG YQHIMRTAGL DSSQGPTAAK YILETVKPQR IAIIHDKQQY DATA SEQUENCE GEGLARSVQD GLKAANANVV FFDGITAGEK DFSALIARLK KENIDFVYYG DATA SEQUENCE GYYPEMGQML RQARSVGLKT QFMGPEGVGN ASLSNIAGDA AEGMLVTMPK DATA SEQUENCE RYDQDPANQG IVDALKADKK DPSGPYVWIT YAAVQSLATA LERTGSDEPL DATA SEQUENCE ALVKDLKANG ANTVIGPLNW DEKGDLKGFD FGVFQWHADG SSTKAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.307 176.300 0.011 0.000 2.045 1 D CA 0.000 54.008 54.000 0.013 0.000 0.868 1 D CB 0.000 40.805 40.800 0.009 0.000 0.688 2 D N 1.211 121.621 120.400 0.017 0.000 2.363 2 D HA 0.310 4.951 4.640 0.003 0.000 0.258 2 D C -0.058 176.262 176.300 0.033 0.000 1.259 2 D CA -0.244 53.767 54.000 0.018 0.000 0.921 2 D CB 0.970 41.780 40.800 0.017 0.000 1.201 2 D HN 0.080 nan 8.370 nan 0.000 0.524 3 I N 1.614 122.205 120.570 0.035 0.000 2.517 3 I HA 0.048 4.220 4.170 0.003 0.000 0.285 3 I C 0.853 177.022 176.117 0.087 0.000 1.106 3 I CA 0.106 61.450 61.300 0.073 0.000 1.402 3 I CB 0.426 38.444 38.000 0.030 0.000 1.399 3 I HN -0.083 nan 8.210 nan 0.000 0.535 4 K N 5.917 126.390 120.400 0.122 0.000 2.258 4 K HA 0.464 4.786 4.320 0.003 0.000 0.284 4 K C -0.926 175.777 176.600 0.172 0.000 1.051 4 K CA -0.389 55.963 56.287 0.109 0.000 0.923 4 K CB 1.213 33.760 32.500 0.079 0.000 1.046 4 K HN 0.432 nan 8.250 nan 0.000 0.474 5 V N 1.438 121.436 119.914 0.141 0.000 2.531 5 V HA 0.574 4.696 4.120 0.003 0.000 0.301 5 V C -0.295 175.868 176.094 0.116 0.000 1.034 5 V CA -1.329 61.055 62.300 0.140 0.000 0.865 5 V CB 1.480 33.347 31.823 0.073 0.000 0.995 5 V HN 0.799 nan 8.190 nan 0.000 0.424 6 A N 4.056 126.947 122.820 0.118 0.000 2.301 6 A HA 0.805 5.127 4.320 0.003 0.000 0.298 6 A C -0.376 177.268 177.584 0.101 0.000 1.185 6 A CA -0.492 51.653 52.037 0.179 0.000 0.830 6 A CB 1.013 20.108 19.000 0.159 0.000 1.112 6 A HN 0.990 nan 8.150 nan 0.000 0.508 7 V N 3.871 123.887 119.914 0.169 0.000 2.350 7 V HA 0.439 4.561 4.120 0.003 0.000 0.285 7 V C -0.391 175.816 176.094 0.188 0.000 1.014 7 V CA -0.473 61.862 62.300 0.057 0.000 0.831 7 V CB 1.140 32.974 31.823 0.020 0.000 1.000 7 V HN 0.634 nan 8.190 nan 0.000 0.433 8 V N 3.512 123.392 119.914 -0.057 0.000 2.495 8 V HA 1.050 5.171 4.120 0.003 0.000 0.298 8 V C 0.538 176.540 176.094 -0.153 0.000 1.031 8 V CA 0.042 62.289 62.300 -0.088 0.000 0.871 8 V CB 1.307 32.765 31.823 -0.608 0.000 0.988 8 V HN 1.108 nan 8.190 nan 0.000 0.432 9 G N 2.312 111.194 108.800 0.137 0.000 2.349 9 G HA2 0.626 4.588 3.960 0.003 0.000 0.294 9 G HA3 0.626 4.588 3.960 0.003 0.000 0.294 9 G C -1.295 173.794 174.900 0.315 0.000 1.380 9 G CA -0.166 45.013 45.100 0.131 0.000 0.811 9 G HN 1.077 nan 8.290 nan 0.000 0.519 10 A N 0.191 123.160 122.820 0.248 0.000 2.310 10 A HA 0.594 4.915 4.320 0.003 0.000 0.300 10 A C 0.838 178.564 177.584 0.237 0.000 1.269 10 A CA -0.014 52.150 52.037 0.212 0.000 0.909 10 A CB -0.305 18.794 19.000 0.165 0.000 1.144 10 A HN 0.950 nan 8.150 nan 0.000 0.540 11 M N 2.214 121.901 119.600 0.144 0.000 2.346 11 M HA 0.196 4.677 4.480 0.003 0.000 0.280 11 M C 0.848 177.149 176.300 0.002 0.000 1.075 11 M CA 0.634 55.942 55.300 0.013 0.000 0.989 11 M CB 0.203 32.650 32.600 -0.255 0.000 1.447 11 M HN 0.678 nan 8.290 nan 0.000 0.511 12 S N -1.115 114.610 115.700 0.043 0.000 2.699 12 S HA 0.358 4.829 4.470 0.003 0.000 0.277 12 S C 1.181 175.814 174.600 0.055 0.000 1.062 12 S CA 0.303 58.523 58.200 0.035 0.000 1.116 12 S CB -0.465 62.747 63.200 0.021 0.000 0.977 12 S HN 0.398 nan 8.310 nan 0.000 0.498 13 G N 2.609 111.457 108.800 0.079 0.000 2.597 13 G HA2 0.385 4.347 3.960 0.003 0.000 0.194 13 G HA3 0.385 4.347 3.960 0.003 0.000 0.194 13 G C -1.498 173.454 174.900 0.087 0.000 1.625 13 G CA 0.233 45.379 45.100 0.077 0.000 1.050 13 G HN 0.435 nan 8.290 nan 0.000 0.531 14 P HA 0.164 nan 4.420 nan 0.000 0.235 14 P C 1.423 178.878 177.300 0.259 0.000 1.177 14 P CA 0.108 63.293 63.100 0.141 0.000 0.785 14 P CB 0.299 32.080 31.700 0.136 0.000 0.885 15 I N -0.369 120.383 120.570 0.305 0.000 3.564 15 I HA 0.086 4.258 4.170 0.003 0.000 0.294 15 I C 1.909 178.293 176.117 0.444 0.000 1.289 15 I CA 0.026 61.644 61.300 0.531 0.000 1.325 15 I CB -1.750 36.423 38.000 0.289 0.000 1.039 15 I HN -0.102 nan 8.210 nan 0.000 0.474 16 A N 1.559 124.508 122.820 0.215 0.000 2.125 16 A HA -0.172 4.150 4.320 0.003 0.000 0.219 16 A C 2.099 179.706 177.584 0.039 0.000 1.156 16 A CA 1.042 53.154 52.037 0.125 0.000 0.671 16 A CB -0.416 18.627 19.000 0.071 0.000 0.794 16 A HN 0.560 nan 8.150 nan 0.000 0.459 17 Q N -1.120 118.598 119.800 -0.137 0.000 2.482 17 Q HA -0.100 4.242 4.340 0.003 0.000 0.209 17 Q C 1.208 177.031 176.000 -0.294 0.000 0.961 17 Q CA 0.491 56.098 55.803 -0.327 0.000 0.945 17 Q CB -0.356 28.033 28.738 -0.581 0.000 1.012 17 Q HN 0.887 nan 8.270 nan 0.000 0.515 18 W N 0.315 121.659 121.300 0.074 0.000 2.735 18 W HA 0.316 4.978 4.660 0.003 0.000 0.264 18 W C 2.008 178.533 176.519 0.012 0.000 1.233 18 W CA 0.547 57.928 57.345 0.060 0.000 1.408 18 W CB -0.390 29.084 29.460 0.023 0.000 1.038 18 W HN 0.349 nan 8.180 nan 0.000 0.603 19 G N 0.865 109.812 108.800 0.245 0.000 2.421 19 G HA2 -0.157 3.805 3.960 0.003 0.000 0.217 19 G HA3 -0.157 3.805 3.960 0.003 0.000 0.217 19 G C 1.439 176.533 174.900 0.323 0.000 1.143 19 G CA 0.501 45.749 45.100 0.247 0.000 0.784 19 G HN -0.047 nan 8.290 nan 0.000 0.541 20 I N 0.817 121.523 120.570 0.225 0.000 2.208 20 I HA -0.188 3.983 4.170 0.003 0.000 0.245 20 I C 2.863 179.074 176.117 0.157 0.000 1.097 20 I CA 1.355 62.761 61.300 0.176 0.000 1.363 20 I CB -0.539 37.499 38.000 0.064 0.000 1.051 20 I HN 0.269 nan 8.210 nan 0.000 0.413 21 M N 0.316 120.003 119.600 0.145 0.000 2.086 21 M HA -0.234 4.248 4.480 0.003 0.000 0.261 21 M C 2.099 178.461 176.300 0.103 0.000 1.067 21 M CA 2.112 57.495 55.300 0.138 0.000 1.116 21 M CB -0.495 32.254 32.600 0.248 0.000 1.348 21 M HN 0.208 nan 8.290 nan 0.000 0.407 22 E N 0.899 121.152 120.200 0.089 0.000 2.046 22 E HA -0.131 4.221 4.350 0.003 0.000 0.190 22 E C 1.636 178.146 176.600 -0.150 0.000 0.982 22 E CA 1.628 57.997 56.400 -0.051 0.000 0.800 22 E CB -1.215 28.387 29.700 -0.164 0.000 0.756 22 E HN 0.434 nan 8.360 nan 0.000 0.449 23 F N 1.329 121.293 119.950 0.022 0.000 2.065 23 F HA -0.188 4.340 4.527 0.003 0.000 0.298 23 F C 2.370 178.166 175.800 -0.007 0.000 1.112 23 F CA 1.933 59.934 58.000 0.003 0.000 1.212 23 F CB -1.053 37.946 39.000 -0.003 0.000 0.975 23 F HN 0.102 nan 8.300 nan 0.000 0.476 24 N N -0.204 118.588 118.700 0.153 0.000 2.069 24 N HA -0.197 4.545 4.740 0.003 0.000 0.196 24 N C 2.057 177.573 175.510 0.010 0.000 1.024 24 N CA 1.791 54.880 53.050 0.066 0.000 0.869 24 N CB -0.647 37.871 38.487 0.052 0.000 1.035 24 N HN 0.295 nan 8.380 nan 0.000 0.434 25 G N -0.571 108.218 108.800 -0.018 0.000 2.404 25 G HA2 -0.134 3.828 3.960 0.003 0.000 0.215 25 G HA3 -0.134 3.828 3.960 0.003 0.000 0.215 25 G C 1.519 176.413 174.900 -0.010 0.000 1.174 25 G CA 0.886 45.971 45.100 -0.026 0.000 0.780 25 G HN 0.472 nan 8.290 nan 0.000 0.537 26 A N 1.174 123.964 122.820 -0.050 0.000 1.851 26 A HA -0.078 4.244 4.320 0.003 0.000 0.216 26 A C 2.120 179.653 177.584 -0.084 0.000 1.195 26 A CA 2.080 54.065 52.037 -0.088 0.000 0.622 26 A CB -0.663 18.282 19.000 -0.092 0.000 0.831 26 A HN 0.429 nan 8.150 nan 0.000 0.444 27 E N -1.195 118.995 120.200 -0.016 0.000 2.086 27 E HA -0.312 4.040 4.350 0.003 0.000 0.200 27 E C 2.280 178.862 176.600 -0.030 0.000 1.012 27 E CA 1.686 58.083 56.400 -0.005 0.000 0.812 27 E CB -0.169 29.552 29.700 0.036 0.000 0.743 27 E HN 0.601 nan 8.360 nan 0.000 0.453 28 Q N 0.221 120.013 119.800 -0.014 0.000 2.167 28 Q HA -0.067 4.274 4.340 0.003 0.000 0.202 28 Q C 1.791 177.751 176.000 -0.066 0.000 0.970 28 Q CA 1.530 57.352 55.803 0.031 0.000 0.855 28 Q CB -0.245 28.566 28.738 0.122 0.000 0.911 28 Q HN 0.298 nan 8.270 nan 0.000 0.438 29 A N 0.981 123.604 122.820 -0.329 0.000 1.841 29 A HA -0.117 4.204 4.320 0.003 0.000 0.214 29 A C 2.014 179.386 177.584 -0.353 0.000 1.195 29 A CA 1.454 53.039 52.037 -0.753 0.000 0.611 29 A CB -1.050 17.507 19.000 -0.739 0.000 0.835 29 A HN 0.598 nan 8.150 nan 0.000 0.443 30 I N -0.970 119.476 120.570 -0.206 0.000 2.163 30 I HA -0.293 3.878 4.170 0.003 0.000 0.243 30 I C 1.967 178.034 176.117 -0.083 0.000 1.085 30 I CA 2.525 63.753 61.300 -0.120 0.000 1.347 30 I CB -0.792 37.163 38.000 -0.075 0.000 1.044 30 I HN 0.267 nan 8.210 nan 0.000 0.408 31 K N 1.106 121.470 120.400 -0.061 0.000 2.001 31 K HA -0.219 4.103 4.320 0.003 0.000 0.214 31 K C 1.808 178.400 176.600 -0.013 0.000 1.050 31 K CA 2.379 58.652 56.287 -0.025 0.000 0.934 31 K CB -0.417 32.082 32.500 -0.002 0.000 0.718 31 K HN 0.432 nan 8.250 nan 0.000 0.443 32 D N 0.784 121.180 120.400 -0.007 0.000 2.123 32 D HA -0.157 4.484 4.640 0.003 0.000 0.196 32 D C 1.925 178.233 176.300 0.014 0.000 0.992 32 D CA 1.172 55.195 54.000 0.038 0.000 0.833 32 D CB -0.251 40.620 40.800 0.119 0.000 0.954 32 D HN 0.252 nan 8.370 nan 0.000 0.455 33 I N 1.303 121.855 120.570 -0.029 0.000 2.286 33 I HA -0.197 3.974 4.170 0.003 0.000 0.245 33 I C 2.144 178.248 176.117 -0.022 0.000 1.104 33 I CA 1.089 62.371 61.300 -0.030 0.000 1.397 33 I CB -0.513 37.446 38.000 -0.068 0.000 1.072 33 I HN 0.104 nan 8.210 nan 0.000 0.417 34 N N 2.065 120.749 118.700 -0.028 0.000 2.244 34 N HA -0.120 4.622 4.740 0.003 0.000 0.183 34 N C 2.000 177.507 175.510 -0.006 0.000 1.016 34 N CA 0.987 54.026 53.050 -0.018 0.000 0.866 34 N CB -0.193 38.281 38.487 -0.021 0.000 0.980 34 N HN 0.253 nan 8.380 nan 0.000 0.430 35 A N 1.613 124.433 122.820 -0.000 0.000 1.978 35 A HA -0.099 4.222 4.320 0.003 0.000 0.220 35 A C 1.956 179.547 177.584 0.012 0.000 1.170 35 A CA 1.037 53.080 52.037 0.009 0.000 0.636 35 A CB -0.181 18.829 19.000 0.017 0.000 0.810 35 A HN 0.193 nan 8.150 nan 0.000 0.448 36 K N -1.341 119.066 120.400 0.012 0.000 2.458 36 K HA 0.201 4.522 4.320 0.003 0.000 0.194 36 K C 1.006 177.611 176.600 0.008 0.000 1.024 36 K CA 0.744 57.039 56.287 0.014 0.000 1.108 36 K CB 0.268 32.780 32.500 0.020 0.000 0.846 36 K HN 0.705 nan 8.250 nan 0.000 0.518 37 G N 0.285 109.087 108.800 0.003 0.000 2.229 37 G HA2 -0.185 3.777 3.960 0.003 0.000 0.189 37 G HA3 -0.185 3.777 3.960 0.003 0.000 0.189 37 G C 0.598 175.495 174.900 -0.005 0.000 1.000 37 G CA 0.122 45.222 45.100 0.000 0.000 0.663 37 G HN 0.581 nan 8.290 nan 0.000 0.493 38 G N -0.077 108.717 108.800 -0.009 0.000 2.564 38 G HA2 -0.073 3.889 3.960 0.003 0.000 0.273 38 G HA3 -0.073 3.889 3.960 0.003 0.000 0.273 38 G C 0.048 174.935 174.900 -0.021 0.000 1.242 38 G CA 0.364 45.453 45.100 -0.018 0.000 0.951 38 G HN 1.305 nan 8.290 nan 0.000 0.564 39 I N 2.003 122.556 120.570 -0.027 0.000 2.269 39 I HA 0.329 4.500 4.170 0.003 0.000 0.293 39 I C 1.011 177.117 176.117 -0.020 0.000 1.106 39 I CA 0.135 61.416 61.300 -0.031 0.000 1.248 39 I CB 0.977 38.946 38.000 -0.051 0.000 1.444 39 I HN 0.567 nan 8.210 nan 0.000 0.497 40 K N 4.596 124.988 120.400 -0.014 0.000 2.975 40 K HA -0.291 4.030 4.320 0.003 0.000 0.257 40 K C 1.139 177.735 176.600 -0.006 0.000 1.005 40 K CA 0.644 56.926 56.287 -0.008 0.000 0.738 40 K CB -1.676 30.819 32.500 -0.009 0.000 1.236 40 K HN 1.157 nan 8.250 nan 0.000 0.483 41 G N -0.181 108.615 108.800 -0.006 0.000 2.308 41 G HA2 -0.242 3.720 3.960 0.003 0.000 0.221 41 G HA3 -0.242 3.720 3.960 0.003 0.000 0.221 41 G C -0.056 174.841 174.900 -0.005 0.000 1.032 41 G CA 0.251 45.349 45.100 -0.004 0.000 0.623 41 G HN 0.408 nan 8.290 nan 0.000 0.506 42 D N 1.714 122.111 120.400 -0.006 0.000 2.362 42 D HA 0.442 5.083 4.640 0.003 0.000 0.242 42 D C 0.334 176.628 176.300 -0.010 0.000 1.132 42 D CA 0.391 54.388 54.000 -0.005 0.000 0.907 42 D CB 0.825 41.623 40.800 -0.003 0.000 1.195 42 D HN 0.206 nan 8.370 nan 0.000 0.429 43 K N 1.332 121.728 120.400 -0.006 0.000 2.203 43 K HA 0.472 4.793 4.320 0.003 0.000 0.251 43 K C -0.213 176.382 176.600 -0.009 0.000 0.944 43 K CA -0.733 55.548 56.287 -0.010 0.000 0.829 43 K CB 1.841 34.337 32.500 -0.006 0.000 1.125 43 K HN 0.291 nan 8.250 nan 0.000 0.430 44 L N 1.948 123.160 121.223 -0.017 0.000 2.289 44 L HA 0.444 4.785 4.340 0.003 0.000 0.285 44 L C 0.043 176.907 176.870 -0.010 0.000 1.049 44 L CA -1.126 53.704 54.840 -0.017 0.000 0.804 44 L CB 1.542 43.577 42.059 -0.040 0.000 1.195 44 L HN 0.303 nan 8.230 nan 0.000 0.428 45 V N 0.848 120.765 119.914 0.005 0.000 2.588 45 V HA 0.810 4.931 4.120 0.003 0.000 0.304 45 V C 0.044 176.149 176.094 0.018 0.000 1.042 45 V CA -0.279 62.025 62.300 0.007 0.000 0.877 45 V CB 1.693 33.520 31.823 0.007 0.000 0.996 45 V HN 0.742 nan 8.190 nan 0.000 0.425 46 G N 4.135 112.944 108.800 0.014 0.000 2.338 46 G HA2 0.512 4.474 3.960 0.003 0.000 0.295 46 G HA3 0.512 4.474 3.960 0.003 0.000 0.295 46 G C -0.544 174.370 174.900 0.023 0.000 1.132 46 G CA -0.173 44.947 45.100 0.032 0.000 0.922 46 G HN 1.435 nan 8.290 nan 0.000 0.427 47 V N 3.132 123.070 119.914 0.040 0.000 2.370 47 V HA 0.497 4.618 4.120 0.003 0.000 0.279 47 V C -0.268 175.797 176.094 -0.048 0.000 1.029 47 V CA -0.713 61.556 62.300 -0.051 0.000 0.870 47 V CB 1.047 32.846 31.823 -0.041 0.000 0.984 47 V HN 0.787 nan 8.190 nan 0.000 0.451 48 E N 6.278 126.371 120.200 -0.179 0.000 2.179 48 E HA 0.570 4.922 4.350 0.003 0.000 0.275 48 E C -1.758 174.719 176.600 -0.206 0.000 0.945 48 E CA -0.376 56.015 56.400 -0.015 0.000 0.792 48 E CB 2.059 31.740 29.700 -0.031 0.000 1.125 48 E HN 0.770 nan 8.360 nan 0.000 0.397 49 Y N 0.096 120.477 120.300 0.136 0.000 2.553 49 Y HA 0.302 4.854 4.550 0.003 0.000 0.347 49 Y C -0.346 175.625 175.900 0.117 0.000 1.019 49 Y CA -1.328 56.818 58.100 0.075 0.000 1.032 49 Y CB 1.733 40.237 38.460 0.073 0.000 1.284 49 Y HN 0.375 nan 8.280 nan 0.000 0.466 50 D N 1.092 121.633 120.400 0.235 0.000 2.280 50 D HA 0.129 4.770 4.640 0.003 0.000 0.236 50 D C -0.182 176.225 176.300 0.177 0.000 1.082 50 D CA 0.063 54.158 54.000 0.159 0.000 0.834 50 D CB 1.514 42.362 40.800 0.080 0.000 1.100 50 D HN 0.655 nan 8.370 nan 0.000 0.486 51 D N 2.359 122.868 120.400 0.182 0.000 2.324 51 D HA 0.098 4.740 4.640 0.003 0.000 0.212 51 D C 1.311 177.694 176.300 0.139 0.000 0.984 51 D CA 1.025 55.139 54.000 0.190 0.000 0.885 51 D CB 0.174 41.107 40.800 0.222 0.000 0.996 51 D HN 0.491 nan 8.370 nan 0.000 0.505 52 A N -0.929 121.966 122.820 0.126 0.000 3.408 52 A HA -0.319 4.003 4.320 0.003 0.000 0.269 52 A C 1.477 179.121 177.584 0.100 0.000 1.124 52 A CA 1.154 53.251 52.037 0.100 0.000 0.999 52 A CB -2.423 16.622 19.000 0.075 0.000 1.067 52 A HN 0.610 nan 8.150 nan 0.000 0.815 53 c N -0.921 117.748 118.600 0.115 0.000 4.545 53 c HA -0.088 4.484 4.570 0.003 0.000 0.300 53 c C 0.007 174.136 174.090 0.065 0.000 1.337 53 c CA 1.051 57.437 56.329 0.094 0.000 2.032 53 c CB -2.081 40.477 42.510 0.079 0.000 1.236 53 c HN 0.988 nan 8.230 nan 0.000 0.774 54 D N -0.446 119.993 120.400 0.065 0.000 2.502 54 D HA 0.390 5.032 4.640 0.003 0.000 0.249 54 D C -1.187 175.127 176.300 0.023 0.000 1.092 54 D CA -1.685 52.339 54.000 0.039 0.000 0.839 54 D CB 1.906 42.732 40.800 0.044 0.000 1.264 54 D HN 0.032 nan 8.370 nan 0.000 0.511 55 P HA -0.115 nan 4.420 nan 0.000 0.219 55 P C 0.960 178.244 177.300 -0.026 0.000 1.146 55 P CA 1.170 64.257 63.100 -0.022 0.000 0.808 55 P CB 0.524 32.211 31.700 -0.023 0.000 0.779 56 K N -0.719 119.674 120.400 -0.011 0.000 2.211 56 K HA -0.010 4.312 4.320 0.003 0.000 0.201 56 K C 2.246 178.844 176.600 -0.003 0.000 1.052 56 K CA 0.802 57.082 56.287 -0.012 0.000 0.973 56 K CB -0.267 32.229 32.500 -0.006 0.000 0.766 56 K HN -0.096 nan 8.250 nan 0.000 0.466 57 Q N -0.419 119.390 119.800 0.015 0.000 2.123 57 Q HA 0.015 4.357 4.340 0.003 0.000 0.199 57 Q C 1.817 177.846 176.000 0.048 0.000 0.966 57 Q CA 1.478 57.303 55.803 0.038 0.000 0.845 57 Q CB -0.104 28.669 28.738 0.058 0.000 0.907 57 Q HN 0.396 nan 8.270 nan 0.000 0.439 58 A N -0.362 122.480 122.820 0.037 0.000 1.865 58 A HA -0.192 4.129 4.320 0.003 0.000 0.217 58 A C 2.211 179.762 177.584 -0.055 0.000 1.191 58 A CA 1.747 53.798 52.037 0.023 0.000 0.623 58 A CB -0.978 17.963 19.000 -0.099 0.000 0.826 58 A HN 0.288 nan 8.150 nan 0.000 0.444 59 V N -0.483 119.372 119.914 -0.098 0.000 2.490 59 V HA -0.197 3.924 4.120 0.003 0.000 0.250 59 V C 2.937 178.977 176.094 -0.090 0.000 1.061 59 V CA 1.898 64.121 62.300 -0.129 0.000 1.064 59 V CB -0.867 30.896 31.823 -0.100 0.000 0.670 59 V HN 0.640 nan 8.190 nan 0.000 0.461 60 A N -0.706 122.089 122.820 -0.041 0.000 1.970 60 A HA -0.055 4.267 4.320 0.003 0.000 0.216 60 A C 2.323 179.897 177.584 -0.017 0.000 1.170 60 A CA 1.393 53.417 52.037 -0.022 0.000 0.645 60 A CB -0.359 18.644 19.000 0.004 0.000 0.816 60 A HN 0.312 nan 8.150 nan 0.000 0.447 61 V N 0.116 120.031 119.914 0.003 0.000 2.237 61 V HA -0.252 3.870 4.120 0.003 0.000 0.245 61 V C 3.040 179.083 176.094 -0.086 0.000 1.046 61 V CA 1.986 64.273 62.300 -0.023 0.000 1.007 61 V CB -1.248 30.618 31.823 0.071 0.000 0.638 61 V HN 0.569 nan 8.190 nan 0.000 0.445 62 A N -0.250 122.546 122.820 -0.040 0.000 2.076 62 A HA -0.274 4.048 4.320 0.003 0.000 0.220 62 A C 1.986 179.514 177.584 -0.093 0.000 1.160 62 A CA 2.325 54.312 52.037 -0.084 0.000 0.653 62 A CB -0.845 17.830 19.000 -0.543 0.000 0.801 62 A HN 0.707 nan 8.150 nan 0.000 0.455 63 N N -1.083 117.562 118.700 -0.091 0.000 2.251 63 N HA -0.060 4.682 4.740 0.003 0.000 0.181 63 N C 1.738 177.229 175.510 -0.031 0.000 1.019 63 N CA 1.160 54.171 53.050 -0.065 0.000 0.862 63 N CB -0.093 38.357 38.487 -0.063 0.000 0.992 63 N HN 0.516 nan 8.380 nan 0.000 0.429 64 K N 1.086 121.469 120.400 -0.028 0.000 2.365 64 K HA 0.015 4.337 4.320 0.003 0.000 0.199 64 K C 1.744 178.345 176.600 0.002 0.000 1.045 64 K CA 0.545 56.838 56.287 0.009 0.000 0.962 64 K CB 0.073 32.608 32.500 0.059 0.000 0.759 64 K HN 0.318 nan 8.250 nan 0.000 0.469 65 I N -2.022 118.509 120.570 -0.066 0.000 2.703 65 I HA -0.081 4.090 4.170 0.003 0.000 0.259 65 I C 1.395 177.524 176.117 0.021 0.000 1.151 65 I CA 0.366 61.640 61.300 -0.042 0.000 1.470 65 I CB 0.135 38.022 38.000 -0.188 0.000 1.112 65 I HN -0.107 nan 8.210 nan 0.000 0.437 66 V N 2.897 122.826 119.914 0.024 0.000 2.216 66 V HA -0.292 3.829 4.120 0.003 0.000 0.242 66 V C 2.206 178.301 176.094 0.002 0.000 1.042 66 V CA 2.400 64.708 62.300 0.012 0.000 0.991 66 V CB -1.044 30.780 31.823 0.002 0.000 0.633 66 V HN 0.666 nan 8.190 nan 0.000 0.449 67 N N 0.318 119.019 118.700 0.001 0.000 2.654 67 N HA -0.148 4.593 4.740 0.003 0.000 0.204 67 N C 0.595 176.116 175.510 0.018 0.000 1.446 67 N CA 1.154 54.207 53.050 0.004 0.000 0.895 67 N CB -0.226 38.261 38.487 -0.000 0.000 1.132 67 N HN 0.649 nan 8.380 nan 0.000 0.462 68 D N -1.261 119.154 120.400 0.026 0.000 2.530 68 D HA 0.101 4.743 4.640 0.003 0.000 0.253 68 D C 0.872 177.193 176.300 0.035 0.000 1.338 68 D CA 0.639 54.667 54.000 0.047 0.000 0.806 68 D CB -0.194 40.660 40.800 0.089 0.000 1.160 68 D HN 0.266 nan 8.370 nan 0.000 0.514 69 G N 1.626 110.432 108.800 0.009 0.000 2.168 69 G HA2 -0.300 3.662 3.960 0.003 0.000 0.257 69 G HA3 -0.300 3.662 3.960 0.003 0.000 0.257 69 G C 0.350 175.227 174.900 -0.038 0.000 0.997 69 G CA 0.643 45.734 45.100 -0.015 0.000 0.708 69 G HN 0.428 nan 8.290 nan 0.000 0.520 70 I N -0.273 120.279 120.570 -0.030 0.000 2.472 70 I HA 0.336 4.508 4.170 0.003 0.000 0.290 70 I C 1.256 177.261 176.117 -0.187 0.000 1.016 70 I CA -0.659 60.598 61.300 -0.072 0.000 1.348 70 I CB 1.298 39.308 38.000 0.017 0.000 1.417 70 I HN -0.171 nan 8.210 nan 0.000 0.521 71 K N 4.661 124.820 120.400 -0.402 0.000 2.367 71 K HA 0.195 4.517 4.320 0.003 0.000 0.195 71 K C -0.881 175.251 176.600 -0.779 0.000 1.060 71 K CA 0.480 56.362 56.287 -0.676 0.000 1.022 71 K CB 0.405 32.269 32.500 -1.059 0.000 0.894 71 K HN 0.444 nan 8.250 nan 0.000 0.540 72 Y N -0.067 120.194 120.300 -0.065 0.000 2.346 72 Y HA 0.430 4.981 4.550 0.002 0.000 0.332 72 Y C -0.251 175.569 175.900 -0.135 0.000 0.985 72 Y CA -1.239 56.805 58.100 -0.094 0.000 1.112 72 Y CB 1.856 40.277 38.460 -0.064 0.000 1.170 72 Y HN -0.427 nan 8.280 nan 0.000 0.447 73 V N 5.192 125.044 119.914 -0.104 0.000 2.487 73 V HA 0.377 4.499 4.120 0.003 0.000 0.298 73 V C -0.351 175.673 176.094 -0.117 0.000 1.028 73 V CA -0.720 61.463 62.300 -0.196 0.000 0.860 73 V CB 1.854 33.357 31.823 -0.533 0.000 0.991 73 V HN 0.627 nan 8.190 nan 0.000 0.427 74 I N 4.957 125.478 120.570 -0.081 0.000 2.377 74 I HA 0.705 4.876 4.170 0.003 0.000 0.282 74 I C 0.716 176.771 176.117 -0.104 0.000 1.091 74 I CA 0.461 61.720 61.300 -0.069 0.000 1.207 74 I CB 0.238 38.201 38.000 -0.062 0.000 1.429 74 I HN 0.862 nan 8.210 nan 0.000 0.491 75 G N 4.860 113.617 108.800 -0.071 0.000 2.364 75 G HA2 0.157 4.118 3.960 0.003 0.000 0.286 75 G HA3 0.157 4.118 3.960 0.003 0.000 0.286 75 G C -0.628 174.334 174.900 0.103 0.000 1.241 75 G CA -0.915 44.134 45.100 -0.085 0.000 0.887 75 G HN 0.512 nan 8.290 nan 0.000 0.484 76 H N 0.047 119.136 119.070 0.032 0.000 3.163 76 H HA -0.123 4.434 4.556 0.002 0.000 0.288 76 H C 1.482 176.801 175.328 -0.014 0.000 0.910 76 H CA 0.841 56.906 56.048 0.028 0.000 1.364 76 H CB 0.937 30.737 29.762 0.064 0.000 1.222 76 H HN 0.373 nan 8.280 nan 0.000 0.570 77 L N 3.884 125.134 121.223 0.045 0.000 1.976 77 L HA -0.080 4.262 4.340 0.003 0.000 0.209 77 L C 0.996 177.835 176.870 -0.052 0.000 1.071 77 L CA 1.620 56.414 54.840 -0.076 0.000 0.746 77 L CB 0.079 42.053 42.059 -0.141 0.000 0.890 77 L HN 0.579 nan 8.230 nan 0.000 0.432 78 c N -0.181 118.419 118.600 0.001 0.000 2.539 78 c HA 0.209 4.780 4.570 0.003 0.000 0.392 78 c C 2.155 176.258 174.090 0.022 0.000 1.269 78 c CA -0.061 56.264 56.329 -0.005 0.000 2.250 78 c CB 0.833 43.347 42.510 0.006 0.000 2.584 78 c HN 0.567 nan 8.230 nan 0.000 0.589 79 S N 1.237 116.944 115.700 0.012 0.000 2.447 79 S HA -0.123 4.349 4.470 0.003 0.000 0.233 79 S C 1.742 176.343 174.600 0.002 0.000 1.006 79 S CA 1.276 59.487 58.200 0.018 0.000 0.957 79 S CB -0.227 62.986 63.200 0.022 0.000 0.773 79 S HN 0.965 nan 8.310 nan 0.000 0.507 80 S N 1.370 117.068 115.700 -0.004 0.000 2.524 80 S HA 0.079 4.551 4.470 0.003 0.000 0.216 80 S C 1.704 176.288 174.600 -0.026 0.000 0.987 80 S CA 0.449 58.641 58.200 -0.013 0.000 0.909 80 S CB -0.216 62.977 63.200 -0.011 0.000 0.781 80 S HN 0.548 nan 8.310 nan 0.000 0.521 81 S N 0.820 116.507 115.700 -0.023 0.000 2.483 81 S HA 0.055 4.526 4.470 0.003 0.000 0.221 81 S C 1.711 176.198 174.600 -0.188 0.000 1.030 81 S CA 0.594 58.758 58.200 -0.061 0.000 0.925 81 S CB -0.960 62.253 63.200 0.022 0.000 0.795 81 S HN 0.413 nan 8.310 nan 0.000 0.511 82 T N 2.829 117.311 114.554 -0.119 0.000 2.674 82 T HA -0.109 4.243 4.350 0.003 0.000 0.265 82 T C 1.938 176.578 174.700 -0.100 0.000 1.039 82 T CA 1.559 63.584 62.100 -0.126 0.000 1.150 82 T CB -0.484 68.408 68.868 0.039 0.000 0.864 82 T HN 0.366 nan 8.240 nan 0.000 0.427 83 Q N 0.396 120.165 119.800 -0.053 0.000 2.012 83 Q HA -0.163 4.178 4.340 0.003 0.000 0.211 83 Q C -0.261 175.708 176.000 -0.052 0.000 1.009 83 Q CA 2.202 57.984 55.803 -0.034 0.000 0.866 83 Q CB -1.468 27.251 28.738 -0.031 0.000 0.945 83 Q HN 0.397 nan 8.270 nan 0.000 0.414 84 P HA -0.189 nan 4.420 nan 0.000 0.215 84 P C 0.939 178.125 177.300 -0.191 0.000 1.157 84 P CA 2.159 65.191 63.100 -0.114 0.000 0.874 84 P CB -0.241 31.387 31.700 -0.119 0.000 0.790 85 A N 0.174 122.816 122.820 -0.297 0.000 1.865 85 A HA -0.242 4.080 4.320 0.003 0.000 0.217 85 A C 2.457 179.755 177.584 -0.477 0.000 1.191 85 A CA 2.774 54.501 52.037 -0.517 0.000 0.623 85 A CB -1.838 16.762 19.000 -0.667 0.000 0.826 85 A HN 0.334 nan 8.150 nan 0.000 0.444 86 S N 0.198 115.844 115.700 -0.090 0.000 2.420 86 S HA -0.247 4.224 4.470 0.003 0.000 0.237 86 S C 1.359 176.020 174.600 0.102 0.000 1.023 86 S CA 1.778 60.068 58.200 0.150 0.000 0.991 86 S CB -0.661 62.682 63.200 0.239 0.000 0.792 86 S HN 0.565 nan 8.310 nan 0.000 0.488 87 D N 1.725 122.138 120.400 0.021 0.000 2.097 87 D HA 0.041 4.682 4.640 0.003 0.000 0.197 87 D C 2.005 178.206 176.300 -0.164 0.000 0.984 87 D CA 1.351 55.356 54.000 0.008 0.000 0.826 87 D CB -0.400 40.416 40.800 0.028 0.000 0.973 87 D HN 0.488 nan 8.370 nan 0.000 0.460 88 I N 0.221 120.644 120.570 -0.246 0.000 2.226 88 I HA -0.287 3.884 4.170 0.003 0.000 0.245 88 I C 2.320 178.282 176.117 -0.258 0.000 1.100 88 I CA 1.082 62.205 61.300 -0.295 0.000 1.374 88 I CB -0.383 37.389 38.000 -0.380 0.000 1.057 88 I HN 0.035 nan 8.210 nan 0.000 0.413 89 Y N 0.415 120.646 120.300 -0.116 0.000 2.145 89 Y HA -0.246 4.305 4.550 0.002 0.000 0.286 89 Y C 2.803 178.547 175.900 -0.260 0.000 1.145 89 Y CA 0.778 58.793 58.100 -0.142 0.000 1.148 89 Y CB -0.219 38.201 38.460 -0.067 0.000 0.981 89 Y HN 0.127 nan 8.280 nan 0.000 0.507 90 E N 0.669 120.775 120.200 -0.155 0.000 2.058 90 E HA -0.263 4.089 4.350 0.003 0.000 0.194 90 E C 1.815 178.156 176.600 -0.432 0.000 0.997 90 E CA 1.215 57.375 56.400 -0.400 0.000 0.801 90 E CB -0.379 28.937 29.700 -0.641 0.000 0.746 90 E HN 0.510 nan 8.360 nan 0.000 0.450 91 D N 0.457 120.662 120.400 -0.325 0.000 2.205 91 D HA -0.212 4.429 4.640 0.003 0.000 0.190 91 D C 1.135 177.320 176.300 -0.192 0.000 1.002 91 D CA 1.282 55.144 54.000 -0.231 0.000 0.848 91 D CB 0.123 40.807 40.800 -0.193 0.000 0.975 91 D HN 0.149 nan 8.370 nan 0.000 0.449 92 E N -0.346 119.750 120.200 -0.174 0.000 2.445 92 E HA 0.162 4.514 4.350 0.003 0.000 0.189 92 E C 0.753 177.256 176.600 -0.162 0.000 1.069 92 E CA 0.301 56.620 56.400 -0.134 0.000 0.871 92 E CB 0.233 29.883 29.700 -0.083 0.000 0.991 92 E HN 0.487 nan 8.360 nan 0.000 0.481 93 G N 2.158 110.769 108.800 -0.315 0.000 2.359 93 G HA2 -0.276 3.686 3.960 0.003 0.000 0.298 93 G HA3 -0.276 3.686 3.960 0.003 0.000 0.298 93 G C 0.017 174.820 174.900 -0.163 0.000 1.030 93 G CA 0.230 45.100 45.100 -0.382 0.000 1.149 93 G HN 0.260 nan 8.290 nan 0.000 0.512 94 I N 0.041 120.489 120.570 -0.203 0.000 2.465 94 I HA 0.438 4.610 4.170 0.003 0.000 0.291 94 I C 0.382 176.488 176.117 -0.019 0.000 1.014 94 I CA -1.254 59.994 61.300 -0.087 0.000 1.093 94 I CB 1.796 39.758 38.000 -0.062 0.000 1.267 94 I HN 0.222 nan 8.210 nan 0.000 0.431 95 L N 7.114 128.346 121.223 0.016 0.000 2.397 95 L HA 0.452 4.794 4.340 0.003 0.000 0.271 95 L C -0.599 176.228 176.870 -0.072 0.000 1.148 95 L CA 0.563 55.444 54.840 0.068 0.000 0.825 95 L CB 0.758 42.908 42.059 0.152 0.000 1.117 95 L HN 0.651 nan 8.230 nan 0.000 0.456 96 M N 6.610 126.184 119.600 -0.043 0.000 2.183 96 M HA 0.439 4.921 4.480 0.003 0.000 0.277 96 M C -1.774 174.522 176.300 -0.006 0.000 0.995 96 M CA -0.297 54.957 55.300 -0.076 0.000 0.969 96 M CB 1.284 33.874 32.600 -0.017 0.000 1.659 96 M HN 0.544 nan 8.290 nan 0.000 0.462 97 I N 2.743 123.302 120.570 -0.018 0.000 2.428 97 I HA 0.226 4.398 4.170 0.003 0.000 0.279 97 I C 0.073 176.209 176.117 0.032 0.000 1.040 97 I CA -0.456 60.844 61.300 0.000 0.000 1.171 97 I CB 1.698 39.686 38.000 -0.019 0.000 1.312 97 I HN 0.536 nan 8.210 nan 0.000 0.470 98 S N 7.749 123.488 115.700 0.065 0.000 2.481 98 S HA 0.293 4.765 4.470 0.003 0.000 0.276 98 S C -1.331 173.319 174.600 0.084 0.000 1.247 98 S CA -1.112 57.135 58.200 0.078 0.000 1.053 98 S CB 0.727 63.985 63.200 0.096 0.000 0.925 98 S HN 0.469 nan 8.310 nan 0.000 0.491 99 P HA 0.294 nan 4.420 nan 0.000 0.262 99 P C 0.510 177.926 177.300 0.194 0.000 1.304 99 P CA 0.145 63.312 63.100 0.111 0.000 0.859 99 P CB 0.202 31.940 31.700 0.064 0.000 1.310 100 G N -1.178 107.715 108.800 0.155 0.000 4.189 100 G HA2 0.359 4.320 3.960 0.003 0.000 0.220 100 G HA3 0.359 4.320 3.960 0.003 0.000 0.220 100 G C -0.077 174.911 174.900 0.146 0.000 1.071 100 G CA 0.222 45.463 45.100 0.236 0.000 0.854 100 G HN 0.386 nan 8.290 nan 0.000 0.426 101 A N 0.908 123.790 122.820 0.104 0.000 2.274 101 A HA 0.656 4.978 4.320 0.003 0.000 0.309 101 A C 1.080 178.717 177.584 0.089 0.000 1.226 101 A CA 0.443 52.530 52.037 0.084 0.000 0.853 101 A CB 0.749 19.790 19.000 0.070 0.000 1.146 101 A HN 0.659 nan 8.150 nan 0.000 0.518 102 T N -0.460 114.149 114.554 0.091 0.000 3.085 102 T HA 0.454 4.805 4.350 0.003 0.000 0.264 102 T C 0.684 175.430 174.700 0.076 0.000 1.019 102 T CA 0.546 62.703 62.100 0.095 0.000 0.910 102 T CB -0.223 68.728 68.868 0.138 0.000 1.059 102 T HN 1.233 nan 8.240 nan 0.000 0.542 103 A N 3.224 126.078 122.820 0.056 0.000 2.526 103 A HA 0.421 4.743 4.320 0.003 0.000 0.267 103 A C -0.909 176.693 177.584 0.030 0.000 1.095 103 A CA -1.033 51.027 52.037 0.039 0.000 0.775 103 A CB 0.015 19.028 19.000 0.022 0.000 1.036 103 A HN 0.234 nan 8.150 nan 0.000 0.510 104 P HA -0.209 nan 4.420 nan 0.000 0.220 104 P C 1.197 178.498 177.300 0.001 0.000 1.144 104 P CA 1.536 64.648 63.100 0.021 0.000 0.800 104 P CB 0.242 31.955 31.700 0.020 0.000 0.772 105 E N -0.284 119.909 120.200 -0.013 0.000 2.285 105 E HA -0.100 4.251 4.350 0.003 0.000 0.194 105 E C 1.957 178.510 176.600 -0.078 0.000 0.997 105 E CA 0.449 56.823 56.400 -0.043 0.000 0.845 105 E CB -1.355 28.318 29.700 -0.045 0.000 0.782 105 E HN 0.221 nan 8.360 nan 0.000 0.491 106 L N 2.125 123.313 121.223 -0.058 0.000 2.064 106 L HA -0.179 4.162 4.340 0.003 0.000 0.216 106 L C 1.781 178.579 176.870 -0.120 0.000 1.077 106 L CA 2.356 57.153 54.840 -0.073 0.000 0.766 106 L CB -0.736 41.321 42.059 -0.004 0.000 0.890 106 L HN 0.035 nan 8.230 nan 0.000 0.435 107 T N -1.104 113.412 114.554 -0.064 0.000 3.163 107 T HA 0.070 4.421 4.350 0.003 0.000 0.252 107 T C 1.146 175.806 174.700 -0.065 0.000 1.056 107 T CA 0.141 62.213 62.100 -0.046 0.000 0.947 107 T CB -0.046 68.833 68.868 0.018 0.000 1.016 107 T HN 0.446 nan 8.240 nan 0.000 0.554 108 Q N 0.453 120.194 119.800 -0.100 0.000 2.201 108 Q HA 0.248 4.589 4.340 0.003 0.000 0.217 108 Q C 1.461 177.399 176.000 -0.104 0.000 0.860 108 Q CA -0.101 55.659 55.803 -0.072 0.000 0.984 108 Q CB 0.412 29.119 28.738 -0.050 0.000 1.095 108 Q HN 0.456 nan 8.270 nan 0.000 0.477 109 R N -1.720 118.670 120.500 -0.184 0.000 2.194 109 R HA 0.237 4.579 4.340 0.003 0.000 0.194 109 R C 1.153 177.430 176.300 -0.038 0.000 0.985 109 R CA 0.718 56.690 56.100 -0.213 0.000 1.104 109 R CB 0.758 30.722 30.300 -0.561 0.000 1.092 109 R HN 0.194 nan 8.270 nan 0.000 0.555 110 G N 0.008 108.834 108.800 0.043 0.000 2.227 110 G HA2 -0.202 3.759 3.960 0.003 0.000 0.168 110 G HA3 -0.202 3.759 3.960 0.003 0.000 0.168 110 G C -0.229 174.876 174.900 0.341 0.000 1.006 110 G CA -0.712 44.494 45.100 0.176 0.000 0.684 110 G HN 0.208 nan 8.290 nan 0.000 0.489 111 Y N 1.065 121.395 120.300 0.050 0.000 2.717 111 Y HA 0.179 4.730 4.550 0.002 0.000 0.330 111 Y C 1.813 177.766 175.900 0.088 0.000 1.217 111 Y CA 0.396 58.542 58.100 0.077 0.000 1.506 111 Y CB 0.596 39.097 38.460 0.068 0.000 1.268 111 Y HN 0.207 nan 8.280 nan 0.000 0.561 112 Q N 1.216 121.167 119.800 0.252 0.000 2.356 112 Q HA -0.002 4.340 4.340 0.003 0.000 0.205 112 Q C -0.116 175.903 176.000 0.032 0.000 0.901 112 Q CA 0.337 56.211 55.803 0.118 0.000 0.938 112 Q CB 0.399 29.163 28.738 0.043 0.000 1.081 112 Q HN 0.721 nan 8.270 nan 0.000 0.517 113 H N -1.301 117.793 119.070 0.041 0.000 2.510 113 H HA 0.285 4.841 4.556 0.001 0.000 0.266 113 H C -1.147 174.203 175.328 0.036 0.000 1.146 113 H CA -0.229 55.828 56.048 0.016 0.000 0.993 113 H CB 0.610 30.375 29.762 0.004 0.000 1.727 113 H HN -0.024 nan 8.280 nan 0.000 0.590 114 I N 1.608 122.284 120.570 0.176 0.000 2.418 114 I HA 0.330 4.502 4.170 0.003 0.000 0.287 114 I C -0.523 175.631 176.117 0.061 0.000 1.008 114 I CA -0.351 61.035 61.300 0.143 0.000 1.104 114 I CB 0.887 39.023 38.000 0.226 0.000 1.264 114 I HN 0.106 nan 8.210 nan 0.000 0.438 115 M N 5.826 125.434 119.600 0.013 0.000 2.719 115 M HA 0.670 5.151 4.480 0.003 0.000 0.291 115 M C -0.771 175.564 176.300 0.058 0.000 1.264 115 M CA -0.996 54.279 55.300 -0.041 0.000 0.811 115 M CB 2.833 35.265 32.600 -0.279 0.000 1.756 115 M HN 0.310 nan 8.290 nan 0.000 0.464 116 R N -0.693 119.906 120.500 0.166 0.000 2.668 116 R HA 0.436 4.777 4.340 0.003 0.000 0.272 116 R C -0.139 176.364 176.300 0.339 0.000 1.019 116 R CA -0.420 55.797 56.100 0.195 0.000 0.894 116 R CB 2.038 32.423 30.300 0.142 0.000 1.228 116 R HN 0.873 nan 8.270 nan 0.000 0.460 117 T N -2.488 112.180 114.554 0.191 0.000 3.040 117 T HA 0.393 4.745 4.350 0.003 0.000 0.266 117 T C 0.427 175.083 174.700 -0.074 0.000 1.005 117 T CA -0.222 61.950 62.100 0.120 0.000 0.906 117 T CB 0.679 69.647 68.868 0.166 0.000 1.082 117 T HN 0.505 nan 8.240 nan 0.000 0.531 118 A N 0.757 123.541 122.820 -0.061 0.000 2.312 118 A HA 0.826 5.148 4.320 0.003 0.000 0.326 118 A C 0.613 178.040 177.584 -0.262 0.000 1.172 118 A CA -0.481 51.483 52.037 -0.123 0.000 0.821 118 A CB 0.671 19.703 19.000 0.054 0.000 1.166 118 A HN 0.481 nan 8.150 nan 0.000 0.493 119 G N 0.287 108.855 108.800 -0.387 0.000 2.448 119 G HA2 0.515 4.477 3.960 0.003 0.000 0.285 119 G HA3 0.515 4.477 3.960 0.003 0.000 0.285 119 G C -0.681 174.290 174.900 0.118 0.000 1.176 119 G CA -0.422 44.528 45.100 -0.251 0.000 0.852 119 G HN 0.523 nan 8.290 nan 0.000 0.530 120 L N 1.284 122.594 121.223 0.146 0.000 2.312 120 L HA 0.268 4.609 4.340 0.003 0.000 0.281 120 L C 1.230 178.184 176.870 0.140 0.000 1.070 120 L CA -0.291 54.630 54.840 0.135 0.000 0.805 120 L CB 1.455 43.564 42.059 0.083 0.000 1.174 120 L HN 0.513 nan 8.230 nan 0.000 0.434 121 D N 0.181 120.652 120.400 0.119 0.000 2.190 121 D HA -0.197 4.444 4.640 0.003 0.000 0.200 121 D C 1.900 178.120 176.300 -0.132 0.000 0.992 121 D CA 1.707 55.720 54.000 0.020 0.000 0.854 121 D CB 0.066 40.956 40.800 0.151 0.000 0.936 121 D HN 0.695 nan 8.370 nan 0.000 0.462 122 S N -0.104 115.557 115.700 -0.066 0.000 2.507 122 S HA -0.109 4.362 4.470 0.003 0.000 0.235 122 S C 1.858 176.402 174.600 -0.093 0.000 0.988 122 S CA 1.057 59.201 58.200 -0.094 0.000 0.944 122 S CB -0.127 63.042 63.200 -0.050 0.000 0.762 122 S HN 0.201 nan 8.310 nan 0.000 0.526 123 S N 1.429 117.092 115.700 -0.061 0.000 2.481 123 S HA -0.096 4.375 4.470 0.003 0.000 0.231 123 S C 1.845 176.381 174.600 -0.106 0.000 0.996 123 S CA 0.689 58.883 58.200 -0.009 0.000 0.942 123 S CB -0.472 62.827 63.200 0.164 0.000 0.768 123 S HN 0.739 nan 8.310 nan 0.000 0.520 124 Q N 0.565 120.190 119.800 -0.291 0.000 2.172 124 Q HA 0.104 4.445 4.340 0.003 0.000 0.200 124 Q C 2.441 178.341 176.000 -0.166 0.000 0.964 124 Q CA 1.076 56.678 55.803 -0.335 0.000 0.855 124 Q CB -0.775 27.631 28.738 -0.553 0.000 0.918 124 Q HN 0.665 nan 8.270 nan 0.000 0.444 125 G N 2.392 111.088 108.800 -0.174 0.000 2.514 125 G HA2 -0.239 3.722 3.960 0.003 0.000 0.217 125 G HA3 -0.239 3.722 3.960 0.003 0.000 0.217 125 G C -0.926 173.886 174.900 -0.146 0.000 1.198 125 G CA 0.837 45.827 45.100 -0.183 0.000 0.780 125 G HN 0.325 nan 8.290 nan 0.000 0.565 126 P HA 0.024 nan 4.420 nan 0.000 0.220 126 P C 1.832 179.115 177.300 -0.027 0.000 1.148 126 P CA 1.353 64.416 63.100 -0.062 0.000 0.803 126 P CB -0.110 31.566 31.700 -0.040 0.000 0.782 127 T N -0.810 113.737 114.554 -0.012 0.000 2.812 127 T HA -0.023 4.329 4.350 0.003 0.000 0.264 127 T C 1.912 176.653 174.700 0.068 0.000 1.042 127 T CA 1.413 63.534 62.100 0.034 0.000 1.140 127 T CB -0.760 68.140 68.868 0.053 0.000 0.870 127 T HN 0.030 nan 8.240 nan 0.000 0.445 128 A N 1.722 124.572 122.820 0.051 0.000 1.858 128 A HA 0.176 4.497 4.320 0.003 0.000 0.216 128 A C 2.674 180.297 177.584 0.064 0.000 1.190 128 A CA 1.831 53.934 52.037 0.109 0.000 0.617 128 A CB -1.276 17.792 19.000 0.113 0.000 0.827 128 A HN 0.480 nan 8.150 nan 0.000 0.443 129 A N 0.060 122.855 122.820 -0.042 0.000 1.892 129 A HA -0.253 4.069 4.320 0.003 0.000 0.218 129 A C 2.139 179.696 177.584 -0.046 0.000 1.188 129 A CA 2.444 54.437 52.037 -0.074 0.000 0.631 129 A CB -0.524 18.416 19.000 -0.100 0.000 0.822 129 A HN 0.607 nan 8.150 nan 0.000 0.447 130 K N -2.093 118.301 120.400 -0.010 0.000 2.097 130 K HA -0.160 4.161 4.320 0.003 0.000 0.205 130 K C 1.899 178.512 176.600 0.022 0.000 1.050 130 K CA 1.538 57.823 56.287 -0.003 0.000 0.938 130 K CB -0.404 32.104 32.500 0.014 0.000 0.718 130 K HN 0.540 nan 8.250 nan 0.000 0.442 131 Y N 0.922 121.195 120.300 -0.046 0.000 2.163 131 Y HA -0.106 4.446 4.550 0.002 0.000 0.288 131 Y C 1.731 177.582 175.900 -0.082 0.000 1.136 131 Y CA 1.740 59.818 58.100 -0.038 0.000 1.147 131 Y CB 0.009 38.476 38.460 0.011 0.000 0.987 131 Y HN -0.021 nan 8.280 nan 0.000 0.509 132 I N -0.130 120.395 120.570 -0.076 0.000 2.264 132 I HA -0.347 3.825 4.170 0.003 0.000 0.248 132 I C 2.214 178.139 176.117 -0.319 0.000 1.111 132 I CA 1.294 62.409 61.300 -0.308 0.000 1.382 132 I CB -0.329 37.429 38.000 -0.403 0.000 1.060 132 I HN 0.315 nan 8.210 nan 0.000 0.418 133 L N -0.274 120.817 121.223 -0.220 0.000 2.209 133 L HA -0.079 4.263 4.340 0.003 0.000 0.207 133 L C 2.343 179.107 176.870 -0.177 0.000 1.094 133 L CA 1.151 55.883 54.840 -0.180 0.000 0.790 133 L CB -0.208 41.774 42.059 -0.128 0.000 0.932 133 L HN 0.261 nan 8.230 nan 0.000 0.447 134 E N -1.068 119.015 120.200 -0.196 0.000 2.102 134 E HA -0.125 4.227 4.350 0.003 0.000 0.190 134 E C 1.920 178.375 176.600 -0.241 0.000 0.971 134 E CA 1.568 57.859 56.400 -0.182 0.000 0.821 134 E CB 0.254 29.874 29.700 -0.133 0.000 0.777 134 E HN 0.389 nan 8.360 nan 0.000 0.460 135 T N -1.860 112.451 114.554 -0.405 0.000 2.999 135 T HA 0.080 4.432 4.350 0.003 0.000 0.247 135 T C 1.970 176.433 174.700 -0.396 0.000 1.012 135 T CA 0.185 62.022 62.100 -0.440 0.000 1.048 135 T CB 0.061 68.568 68.868 -0.602 0.000 1.020 135 T HN -0.067 nan 8.240 nan 0.000 0.478 136 V N 1.651 121.301 119.914 -0.441 0.000 2.273 136 V HA 0.189 4.310 4.120 0.003 0.000 0.242 136 V C 1.053 177.024 176.094 -0.205 0.000 1.035 136 V CA 1.047 63.191 62.300 -0.261 0.000 1.013 136 V CB -0.878 30.791 31.823 -0.255 0.000 0.652 136 V HN 0.546 nan 8.190 nan 0.000 0.452 137 K N 0.072 120.328 120.400 -0.241 0.000 3.244 137 K HA -0.145 4.176 4.320 0.003 0.000 0.270 137 K C -2.180 174.336 176.600 -0.141 0.000 1.016 137 K CA 0.399 56.578 56.287 -0.179 0.000 0.754 137 K CB -1.737 30.684 32.500 -0.133 0.000 1.326 137 K HN 0.513 nan 8.250 nan 0.000 0.465 138 P HA 0.043 nan 4.420 nan 0.000 0.274 138 P C 0.548 177.807 177.300 -0.070 0.000 1.246 138 P CA -0.118 62.925 63.100 -0.095 0.000 0.795 138 P CB 0.709 32.357 31.700 -0.087 0.000 1.006 139 Q N 0.238 120.021 119.800 -0.028 0.000 2.036 139 Q HA 0.027 4.369 4.340 0.003 0.000 0.195 139 Q C 0.384 176.378 176.000 -0.009 0.000 0.971 139 Q CA 1.164 56.956 55.803 -0.018 0.000 0.826 139 Q CB 0.091 28.827 28.738 -0.005 0.000 0.896 139 Q HN 0.409 nan 8.270 nan 0.000 0.449 140 R N 0.508 121.013 120.500 0.008 0.000 2.409 140 R HA 0.482 4.823 4.340 0.003 0.000 0.313 140 R C -1.175 175.136 176.300 0.019 0.000 0.953 140 R CA -0.145 55.963 56.100 0.014 0.000 0.849 140 R CB 1.568 31.885 30.300 0.028 0.000 1.171 140 R HN 0.071 nan 8.270 nan 0.000 0.458 141 I N 2.375 122.948 120.570 0.005 0.000 2.362 141 I HA 0.444 4.616 4.170 0.003 0.000 0.289 141 I C -0.068 175.987 176.117 -0.104 0.000 0.994 141 I CA -0.636 60.676 61.300 0.021 0.000 1.158 141 I CB 1.909 39.933 38.000 0.039 0.000 1.315 141 I HN 0.619 nan 8.210 nan 0.000 0.451 142 A N 7.920 130.597 122.820 -0.239 0.000 2.317 142 A HA 0.810 5.132 4.320 0.003 0.000 0.327 142 A C -0.560 176.810 177.584 -0.357 0.000 1.178 142 A CA -0.484 51.166 52.037 -0.644 0.000 0.817 142 A CB 0.682 18.893 19.000 -1.315 0.000 1.189 142 A HN 0.680 nan 8.150 nan 0.000 0.489 143 I N 2.788 123.197 120.570 -0.270 0.000 2.378 143 I HA 0.457 4.628 4.170 0.003 0.000 0.291 143 I C -0.726 175.261 176.117 -0.217 0.000 0.992 143 I CA -0.221 61.048 61.300 -0.052 0.000 1.154 143 I CB 1.469 39.573 38.000 0.173 0.000 1.315 143 I HN 0.506 nan 8.210 nan 0.000 0.448 144 I N 5.517 126.026 120.570 -0.102 0.000 2.730 144 I HA 0.439 4.610 4.170 0.003 0.000 0.298 144 I C -0.749 175.316 176.117 -0.088 0.000 1.089 144 I CA -0.542 60.664 61.300 -0.156 0.000 1.041 144 I CB 2.292 40.285 38.000 -0.013 0.000 1.235 144 I HN 0.695 nan 8.210 nan 0.000 0.423 145 H N 0.773 119.752 119.070 -0.152 0.000 2.943 145 H HA 0.480 5.037 4.556 0.003 0.000 0.323 145 H C -1.173 174.121 175.328 -0.056 0.000 1.296 145 H CA -0.951 54.947 56.048 -0.250 0.000 1.155 145 H CB 0.942 30.577 29.762 -0.213 0.000 1.882 145 H HN 0.484 nan 8.280 nan 0.000 0.553 146 D N -0.082 120.340 120.400 0.036 0.000 2.525 146 D HA 0.082 4.723 4.640 0.003 0.000 0.229 146 D C -0.307 176.104 176.300 0.184 0.000 1.202 146 D CA -0.525 53.545 54.000 0.117 0.000 0.828 146 D CB -0.147 40.742 40.800 0.148 0.000 1.008 146 D HN 0.665 nan 8.370 nan 0.000 0.493 147 K N -1.241 119.352 120.400 0.321 0.000 3.407 147 K HA -0.223 4.099 4.320 0.003 0.000 0.312 147 K C -0.139 176.558 176.600 0.162 0.000 1.302 147 K CA 0.802 57.248 56.287 0.265 0.000 0.931 147 K CB -1.861 30.744 32.500 0.176 0.000 1.257 147 K HN 0.316 nan 8.250 nan 0.000 0.454 148 Q N 0.387 120.274 119.800 0.144 0.000 2.193 148 Q HA 0.217 4.559 4.340 0.003 0.000 0.246 148 Q C 1.380 177.428 176.000 0.080 0.000 0.959 148 Q CA -0.442 55.432 55.803 0.118 0.000 0.904 148 Q CB 0.880 29.716 28.738 0.164 0.000 1.238 148 Q HN 0.018 nan 8.270 nan 0.000 0.469 149 Q N 0.391 120.245 119.800 0.089 0.000 2.002 149 Q HA -0.223 4.119 4.340 0.003 0.000 0.204 149 Q C 1.554 177.597 176.000 0.072 0.000 0.988 149 Q CA 1.768 57.610 55.803 0.065 0.000 0.843 149 Q CB -1.021 27.759 28.738 0.069 0.000 0.908 149 Q HN 0.745 nan 8.270 nan 0.000 0.420 150 Y N 1.617 121.912 120.300 -0.008 0.000 2.026 150 Y HA -0.241 4.310 4.550 0.002 0.000 0.253 150 Y C 2.560 178.385 175.900 -0.126 0.000 1.098 150 Y CA 2.379 60.443 58.100 -0.060 0.000 1.074 150 Y CB -1.060 37.360 38.460 -0.067 0.000 0.971 150 Y HN 0.198 nan 8.280 nan 0.000 0.482 151 G N -0.677 108.065 108.800 -0.097 0.000 2.505 151 G HA2 -0.377 3.585 3.960 0.003 0.000 0.220 151 G HA3 -0.377 3.585 3.960 0.003 0.000 0.220 151 G C 1.588 176.400 174.900 -0.147 0.000 1.145 151 G CA 1.283 46.250 45.100 -0.222 0.000 0.761 151 G HN 0.585 nan 8.290 nan 0.000 0.571 152 E N -0.058 120.066 120.200 -0.125 0.000 2.106 152 E HA -0.012 4.339 4.350 0.003 0.000 0.192 152 E C 2.738 179.227 176.600 -0.184 0.000 0.984 152 E CA 0.685 56.900 56.400 -0.308 0.000 0.806 152 E CB -0.377 29.137 29.700 -0.310 0.000 0.750 152 E HN 0.363 nan 8.360 nan 0.000 0.458 153 G N 1.062 109.779 108.800 -0.139 0.000 2.459 153 G HA2 -0.257 3.704 3.960 0.003 0.000 0.217 153 G HA3 -0.257 3.704 3.960 0.003 0.000 0.217 153 G C 1.501 176.314 174.900 -0.144 0.000 1.183 153 G CA 0.714 45.741 45.100 -0.122 0.000 0.776 153 G HN 0.174 nan 8.290 nan 0.000 0.552 154 L N 0.708 121.808 121.223 -0.205 0.000 2.217 154 L HA 0.104 4.446 4.340 0.003 0.000 0.211 154 L C 3.283 180.087 176.870 -0.110 0.000 1.107 154 L CA 0.750 55.470 54.840 -0.200 0.000 0.783 154 L CB -0.214 41.660 42.059 -0.307 0.000 0.919 154 L HN 0.304 nan 8.230 nan 0.000 0.442 155 A N 0.104 122.922 122.820 -0.002 0.000 1.897 155 A HA -0.186 4.135 4.320 0.003 0.000 0.215 155 A C 2.459 180.124 177.584 0.135 0.000 1.181 155 A CA 1.298 53.411 52.037 0.126 0.000 0.620 155 A CB -0.468 18.682 19.000 0.250 0.000 0.821 155 A HN 0.319 nan 8.150 nan 0.000 0.443 156 R N -0.411 120.151 120.500 0.103 0.000 2.096 156 R HA -0.106 4.236 4.340 0.003 0.000 0.235 156 R C 2.351 178.593 176.300 -0.097 0.000 1.127 156 R CA 1.629 57.712 56.100 -0.029 0.000 0.968 156 R CB -0.368 29.861 30.300 -0.117 0.000 0.861 156 R HN 0.455 nan 8.270 nan 0.000 0.440 157 S N -0.212 115.420 115.700 -0.112 0.000 2.359 157 S HA -0.130 4.342 4.470 0.003 0.000 0.223 157 S C 1.853 176.358 174.600 -0.157 0.000 1.039 157 S CA 1.626 59.745 58.200 -0.135 0.000 1.042 157 S CB -0.160 62.949 63.200 -0.151 0.000 0.915 157 S HN 0.267 nan 8.310 nan 0.000 0.439 158 V N 1.642 121.421 119.914 -0.225 0.000 2.358 158 V HA -0.150 3.972 4.120 0.003 0.000 0.246 158 V C 2.560 178.557 176.094 -0.163 0.000 1.047 158 V CA 2.132 64.263 62.300 -0.282 0.000 1.035 158 V CB -0.727 30.719 31.823 -0.629 0.000 0.658 158 V HN 0.594 nan 8.190 nan 0.000 0.452 159 Q N -0.318 119.426 119.800 -0.093 0.000 2.124 159 Q HA -0.251 4.090 4.340 0.003 0.000 0.202 159 Q C 1.848 177.795 176.000 -0.088 0.000 0.977 159 Q CA 1.977 57.755 55.803 -0.043 0.000 0.850 159 Q CB -0.089 28.646 28.738 -0.004 0.000 0.901 159 Q HN 0.607 nan 8.270 nan 0.000 0.429 160 D N -0.339 119.996 120.400 -0.108 0.000 2.097 160 D HA -0.100 4.542 4.640 0.003 0.000 0.197 160 D C 1.756 178.005 176.300 -0.086 0.000 0.984 160 D CA 1.528 55.467 54.000 -0.101 0.000 0.826 160 D CB -0.558 40.181 40.800 -0.102 0.000 0.973 160 D HN 0.472 nan 8.370 nan 0.000 0.460 161 G N 0.718 109.463 108.800 -0.092 0.000 2.402 161 G HA2 -0.160 3.802 3.960 0.003 0.000 0.216 161 G HA3 -0.160 3.802 3.960 0.003 0.000 0.216 161 G C 1.792 176.644 174.900 -0.081 0.000 1.162 161 G CA 0.134 45.184 45.100 -0.084 0.000 0.777 161 G HN 0.217 nan 8.290 nan 0.000 0.539 162 L N -0.176 120.995 121.223 -0.087 0.000 2.046 162 L HA -0.057 4.284 4.340 0.003 0.000 0.208 162 L C 2.815 179.646 176.870 -0.065 0.000 1.077 162 L CA 1.604 56.396 54.840 -0.079 0.000 0.747 162 L CB -0.282 41.732 42.059 -0.075 0.000 0.896 162 L HN 0.225 nan 8.230 nan 0.000 0.432 163 K N 1.219 121.583 120.400 -0.060 0.000 2.021 163 K HA 0.028 4.350 4.320 0.003 0.000 0.205 163 K C 0.929 177.500 176.600 -0.050 0.000 1.047 163 K CA 0.980 57.236 56.287 -0.051 0.000 0.943 163 K CB -0.360 32.111 32.500 -0.048 0.000 0.725 163 K HN 0.115 nan 8.250 nan 0.000 0.439 164 A N 0.264 123.052 122.820 -0.053 0.000 2.618 164 A HA 0.460 4.782 4.320 0.003 0.000 0.293 164 A C 0.296 177.851 177.584 -0.049 0.000 1.413 164 A CA 0.722 52.730 52.037 -0.048 0.000 1.074 164 A CB -1.251 17.720 19.000 -0.048 0.000 1.087 164 A HN 0.688 nan 8.150 nan 0.000 0.553 165 A N 3.048 125.841 122.820 -0.046 0.000 3.085 165 A HA -0.021 4.300 4.320 0.003 0.000 0.205 165 A C 0.506 178.061 177.584 -0.048 0.000 2.632 165 A CA 0.119 52.127 52.037 -0.049 0.000 1.581 165 A CB -2.010 16.955 19.000 -0.057 0.000 0.242 165 A HN 1.363 nan 8.150 nan 0.000 0.557 166 N N -0.966 117.708 118.700 -0.043 0.000 2.716 166 N HA -0.208 4.533 4.740 0.003 0.000 0.250 166 N C 0.414 175.900 175.510 -0.041 0.000 1.033 166 N CA 1.150 54.177 53.050 -0.038 0.000 0.727 166 N CB -1.526 36.942 38.487 -0.033 0.000 0.950 166 N HN 1.817 nan 8.380 nan 0.000 0.541 167 A N 0.764 123.555 122.820 -0.048 0.000 2.287 167 A HA 0.285 4.606 4.320 0.003 0.000 0.273 167 A C 0.785 178.346 177.584 -0.038 0.000 1.091 167 A CA -0.464 51.541 52.037 -0.053 0.000 0.817 167 A CB 0.513 19.469 19.000 -0.074 0.000 1.069 167 A HN 0.426 nan 8.150 nan 0.000 0.492 168 N N 1.229 119.908 118.700 -0.035 0.000 2.558 168 N HA 0.324 5.066 4.740 0.003 0.000 0.233 168 N C -1.308 174.195 175.510 -0.011 0.000 1.038 168 N CA -0.329 52.711 53.050 -0.017 0.000 0.934 168 N CB 0.513 38.993 38.487 -0.011 0.000 1.175 168 N HN 0.269 nan 8.380 nan 0.000 0.512 169 V N 4.564 124.477 119.914 -0.003 0.000 2.334 169 V HA 0.077 4.199 4.120 0.003 0.000 0.267 169 V C 1.614 177.721 176.094 0.022 0.000 1.040 169 V CA -0.545 61.756 62.300 0.002 0.000 0.866 169 V CB 0.913 32.747 31.823 0.017 0.000 1.019 169 V HN 0.444 nan 8.190 nan 0.000 0.468 170 V N 4.756 124.675 119.914 0.009 0.000 2.237 170 V HA -0.097 4.024 4.120 0.003 0.000 0.245 170 V C 0.661 176.878 176.094 0.206 0.000 1.046 170 V CA 2.043 64.401 62.300 0.097 0.000 1.007 170 V CB -0.602 31.300 31.823 0.131 0.000 0.638 170 V HN 0.856 nan 8.190 nan 0.000 0.445 171 F N -2.659 117.344 119.950 0.088 0.000 2.629 171 F HA 0.732 5.261 4.527 0.003 0.000 0.316 171 F C -1.178 174.730 175.800 0.179 0.000 1.081 171 F CA -2.284 55.784 58.000 0.113 0.000 0.954 171 F CB 1.745 40.791 39.000 0.075 0.000 1.337 171 F HN -0.094 nan 8.300 nan 0.000 0.474 172 F N 1.908 121.970 119.950 0.188 0.000 2.539 172 F HA 0.665 5.194 4.527 0.003 0.000 0.328 172 F C -1.593 174.355 175.800 0.246 0.000 1.148 172 F CA -0.236 57.845 58.000 0.135 0.000 0.940 172 F CB 0.981 40.044 39.000 0.105 0.000 1.194 172 F HN 0.678 nan 8.300 nan 0.000 0.438 173 D N 2.597 122.870 120.400 -0.212 0.000 2.596 173 D HA 0.645 5.287 4.640 0.003 0.000 0.262 173 D C -0.950 175.052 176.300 -0.497 0.000 1.210 173 D CA -0.367 53.573 54.000 -0.100 0.000 0.873 173 D CB 2.495 43.379 40.800 0.141 0.000 1.408 173 D HN 0.777 nan 8.370 nan 0.000 0.441 174 G N 0.124 108.706 108.800 -0.365 0.000 2.453 174 G HA2 0.653 4.615 3.960 0.003 0.000 0.323 174 G HA3 0.653 4.615 3.960 0.003 0.000 0.323 174 G C -1.063 173.731 174.900 -0.177 0.000 1.198 174 G CA -0.182 44.576 45.100 -0.570 0.000 0.959 174 G HN 0.317 nan 8.290 nan 0.000 0.482 175 I N -0.598 119.908 120.570 -0.106 0.000 2.957 175 I HA 0.453 4.625 4.170 0.003 0.000 0.310 175 I C 0.254 176.430 176.117 0.098 0.000 1.063 175 I CA -0.589 60.747 61.300 0.059 0.000 1.033 175 I CB 2.638 40.699 38.000 0.102 0.000 1.230 175 I HN 0.360 nan 8.210 nan 0.000 0.447 176 T N 4.458 119.093 114.554 0.134 0.000 2.762 176 T HA 0.590 4.942 4.350 0.003 0.000 0.303 176 T C 0.055 174.845 174.700 0.151 0.000 0.977 176 T CA -0.528 61.638 62.100 0.110 0.000 0.961 176 T CB 0.368 69.275 68.868 0.066 0.000 0.944 176 T HN 0.676 nan 8.240 nan 0.000 0.481 177 A N 2.402 125.308 122.820 0.143 0.000 2.498 177 A HA 0.549 4.870 4.320 0.003 0.000 0.239 177 A C 1.575 179.223 177.584 0.106 0.000 1.068 177 A CA 0.382 52.513 52.037 0.155 0.000 0.766 177 A CB -0.520 18.572 19.000 0.154 0.000 1.003 177 A HN 1.496 nan 8.150 nan 0.000 0.497 178 G N 0.533 109.390 108.800 0.096 0.000 2.213 178 G HA2 -0.170 3.791 3.960 0.003 0.000 0.226 178 G HA3 -0.170 3.791 3.960 0.003 0.000 0.226 178 G C 0.133 175.038 174.900 0.008 0.000 0.992 178 G CA 0.227 45.351 45.100 0.040 0.000 0.632 178 G HN 0.830 nan 8.290 nan 0.000 0.511 179 E N 0.823 121.036 120.200 0.021 0.000 2.384 179 E HA 0.252 4.604 4.350 0.003 0.000 0.266 179 E C 1.312 177.716 176.600 -0.326 0.000 1.012 179 E CA 0.756 57.063 56.400 -0.156 0.000 0.901 179 E CB 0.544 30.154 29.700 -0.150 0.000 0.967 179 E HN 0.699 nan 8.360 nan 0.000 0.435 180 K N 1.401 121.561 120.400 -0.400 0.000 2.360 180 K HA 0.146 4.467 4.320 0.003 0.000 0.196 180 K C 0.037 176.329 176.600 -0.514 0.000 1.049 180 K CA -0.134 55.941 56.287 -0.353 0.000 1.049 180 K CB 0.779 33.178 32.500 -0.168 0.000 0.881 180 K HN 0.096 nan 8.250 nan 0.000 0.542 181 D N 0.319 120.288 120.400 -0.717 0.000 2.542 181 D HA 0.201 4.842 4.640 0.003 0.000 0.252 181 D C -1.114 174.762 176.300 -0.706 0.000 1.222 181 D CA -0.792 52.883 54.000 -0.542 0.000 0.895 181 D CB 0.886 41.524 40.800 -0.270 0.000 1.207 181 D HN 0.061 nan 8.370 nan 0.000 0.558 182 F N 1.609 121.531 119.950 -0.047 0.000 2.750 182 F HA 0.089 4.618 4.527 0.003 0.000 0.297 182 F C 2.289 178.072 175.800 -0.030 0.000 1.138 182 F CA -0.348 57.625 58.000 -0.045 0.000 1.346 182 F CB 0.030 38.990 39.000 -0.068 0.000 0.965 182 F HN 0.257 nan 8.300 nan 0.000 0.514 183 S N 0.102 115.822 115.700 0.033 0.000 2.400 183 S HA -0.248 4.224 4.470 0.003 0.000 0.232 183 S C 2.310 176.931 174.600 0.036 0.000 1.025 183 S CA 1.058 59.278 58.200 0.033 0.000 0.993 183 S CB -0.543 62.658 63.200 0.001 0.000 0.808 183 S HN 0.345 nan 8.310 nan 0.000 0.478 184 A N 1.973 124.809 122.820 0.026 0.000 1.897 184 A HA 0.152 4.473 4.320 0.003 0.000 0.215 184 A C 2.194 179.792 177.584 0.024 0.000 1.181 184 A CA 1.359 53.403 52.037 0.012 0.000 0.620 184 A CB -0.830 18.167 19.000 -0.006 0.000 0.821 184 A HN 0.505 nan 8.150 nan 0.000 0.443 185 L N 0.237 121.506 121.223 0.077 0.000 1.989 185 L HA -0.129 4.213 4.340 0.003 0.000 0.211 185 L C 2.169 179.098 176.870 0.098 0.000 1.071 185 L CA 1.893 56.789 54.840 0.093 0.000 0.749 185 L CB -0.715 41.439 42.059 0.158 0.000 0.890 185 L HN 0.419 nan 8.230 nan 0.000 0.431 186 I N -0.200 120.438 120.570 0.113 0.000 2.264 186 I HA -0.303 3.869 4.170 0.003 0.000 0.248 186 I C 2.517 178.678 176.117 0.073 0.000 1.111 186 I CA 1.242 62.606 61.300 0.106 0.000 1.382 186 I CB -0.498 37.564 38.000 0.105 0.000 1.060 186 I HN 0.427 nan 8.210 nan 0.000 0.418 187 A N 0.278 123.126 122.820 0.046 0.000 1.969 187 A HA -0.203 4.119 4.320 0.003 0.000 0.218 187 A C 2.406 179.996 177.584 0.009 0.000 1.169 187 A CA 1.244 53.295 52.037 0.023 0.000 0.635 187 A CB -0.521 18.482 19.000 0.006 0.000 0.810 187 A HN 0.346 nan 8.150 nan 0.000 0.445 188 R N -0.422 120.072 120.500 -0.010 0.000 2.148 188 R HA 0.067 4.409 4.340 0.003 0.000 0.223 188 R C 1.546 177.867 176.300 0.036 0.000 1.088 188 R CA 0.916 56.974 56.100 -0.070 0.000 0.985 188 R CB -0.235 29.912 30.300 -0.255 0.000 0.880 188 R HN 0.530 nan 8.270 nan 0.000 0.451 189 L N 0.207 121.506 121.223 0.127 0.000 2.270 189 L HA -0.018 4.324 4.340 0.003 0.000 0.210 189 L C 2.406 179.334 176.870 0.096 0.000 1.104 189 L CA 0.754 55.696 54.840 0.171 0.000 0.804 189 L CB -0.260 41.883 42.059 0.140 0.000 0.937 189 L HN 0.109 nan 8.230 nan 0.000 0.450 190 K N 1.333 121.775 120.400 0.070 0.000 1.969 190 K HA -0.267 4.054 4.320 0.003 0.000 0.216 190 K C 2.208 178.835 176.600 0.046 0.000 1.048 190 K CA 1.978 58.295 56.287 0.050 0.000 0.948 190 K CB -0.090 32.434 32.500 0.038 0.000 0.726 190 K HN 0.024 nan 8.250 nan 0.000 0.442 191 K N 0.293 120.714 120.400 0.034 0.000 2.074 191 K HA -0.186 4.135 4.320 0.003 0.000 0.209 191 K C 1.580 178.205 176.600 0.043 0.000 1.048 191 K CA 1.860 58.163 56.287 0.027 0.000 0.926 191 K CB -0.033 32.469 32.500 0.004 0.000 0.713 191 K HN 0.092 nan 8.250 nan 0.000 0.444 192 E N 1.175 121.418 120.200 0.071 0.000 2.516 192 E HA -0.125 4.226 4.350 0.003 0.000 0.199 192 E C -0.112 176.550 176.600 0.104 0.000 1.069 192 E CA 0.195 56.664 56.400 0.116 0.000 0.876 192 E CB -0.520 29.330 29.700 0.250 0.000 0.843 192 E HN 0.448 nan 8.360 nan 0.000 0.530 193 N N 1.138 119.885 118.700 0.078 0.000 2.714 193 N HA -0.196 4.546 4.740 0.003 0.000 0.253 193 N C -0.779 174.763 175.510 0.054 0.000 1.024 193 N CA 0.122 53.205 53.050 0.056 0.000 0.726 193 N CB -0.861 37.653 38.487 0.045 0.000 0.908 193 N HN 0.002 nan 8.380 nan 0.000 0.542 194 I N 1.936 122.542 120.570 0.060 0.000 2.529 194 I HA 0.076 4.248 4.170 0.003 0.000 0.284 194 I C 1.585 177.694 176.117 -0.013 0.000 1.082 194 I CA -0.019 61.295 61.300 0.024 0.000 1.406 194 I CB 1.169 39.182 38.000 0.022 0.000 1.405 194 I HN 0.285 nan 8.210 nan 0.000 0.548 195 D N 4.237 124.635 120.400 -0.004 0.000 2.469 195 D HA 0.062 4.704 4.640 0.003 0.000 0.213 195 D C -0.213 176.112 176.300 0.041 0.000 1.135 195 D CA 0.062 54.067 54.000 0.008 0.000 0.834 195 D CB 0.384 41.207 40.800 0.038 0.000 1.009 195 D HN 0.264 nan 8.370 nan 0.000 0.507 196 F N 1.000 120.849 119.950 -0.169 0.000 2.651 196 F HA 0.419 4.948 4.527 0.002 0.000 0.329 196 F C -2.058 173.595 175.800 -0.244 0.000 1.186 196 F CA -0.825 57.066 58.000 -0.182 0.000 1.046 196 F CB 1.763 40.712 39.000 -0.085 0.000 1.296 196 F HN -0.272 nan 8.300 nan 0.000 0.497 197 V N 6.511 125.870 119.914 -0.924 0.000 2.495 197 V HA 0.331 4.453 4.120 0.003 0.000 0.298 197 V C -1.271 174.456 176.094 -0.611 0.000 1.031 197 V CA -0.854 61.059 62.300 -0.645 0.000 0.871 197 V CB 1.686 33.026 31.823 -0.806 0.000 0.988 197 V HN 0.658 nan 8.190 nan 0.000 0.432 198 Y N 5.509 125.687 120.300 -0.204 0.000 2.331 198 Y HA 0.598 5.150 4.550 0.003 0.000 0.338 198 Y C -1.143 174.774 175.900 0.027 0.000 0.992 198 Y CA -0.911 57.180 58.100 -0.015 0.000 1.121 198 Y CB 1.246 39.812 38.460 0.177 0.000 1.184 198 Y HN 0.664 nan 8.280 nan 0.000 0.469 199 Y N 5.458 125.371 120.300 -0.644 0.000 2.326 199 Y HA 0.646 5.198 4.550 0.003 0.000 0.329 199 Y C -0.412 175.168 175.900 -0.533 0.000 0.973 199 Y CA -0.950 56.906 58.100 -0.407 0.000 1.162 199 Y CB 1.362 39.671 38.460 -0.252 0.000 1.147 199 Y HN 0.846 nan 8.280 nan 0.000 0.456 200 G N 3.178 111.468 108.800 -0.849 0.000 2.384 200 G HA2 0.605 4.566 3.960 0.003 0.000 0.316 200 G HA3 0.605 4.566 3.960 0.003 0.000 0.316 200 G C -0.361 173.970 174.900 -0.948 0.000 1.160 200 G CA -0.083 44.628 45.100 -0.648 0.000 0.936 200 G HN 1.182 nan 8.290 nan 0.000 0.455 201 G N 0.870 109.188 108.800 -0.804 0.000 2.367 201 G HA2 0.375 4.336 3.960 0.003 0.000 0.272 201 G HA3 0.375 4.336 3.960 0.003 0.000 0.272 201 G C -1.688 172.918 174.900 -0.489 0.000 1.271 201 G CA -0.823 43.896 45.100 -0.636 0.000 0.893 201 G HN 0.478 nan 8.290 nan 0.000 0.485 202 Y N -0.423 119.924 120.300 0.078 0.000 2.568 202 Y HA 0.477 5.028 4.550 0.002 0.000 0.327 202 Y C 1.746 177.674 175.900 0.047 0.000 1.163 202 Y CA -0.080 58.039 58.100 0.032 0.000 1.219 202 Y CB 0.742 39.121 38.460 -0.134 0.000 1.308 202 Y HN 0.752 nan 8.280 nan 0.000 0.503 203 Y N -0.491 119.925 120.300 0.193 0.000 2.114 203 Y HA -0.090 4.462 4.550 0.002 0.000 0.282 203 Y C -1.225 174.686 175.900 0.018 0.000 1.165 203 Y CA 1.075 59.196 58.100 0.036 0.000 1.148 203 Y CB -2.431 36.016 38.460 -0.022 0.000 0.972 203 Y HN 0.375 nan 8.280 nan 0.000 0.504 204 P HA -0.194 nan 4.420 nan 0.000 0.217 204 P C 1.116 178.390 177.300 -0.044 0.000 1.158 204 P CA 2.476 65.459 63.100 -0.196 0.000 0.887 204 P CB 0.048 31.564 31.700 -0.307 0.000 0.792 205 E N -1.665 118.508 120.200 -0.044 0.000 2.033 205 E HA -0.109 4.242 4.350 0.003 0.000 0.189 205 E C 1.947 178.299 176.600 -0.413 0.000 0.979 205 E CA 0.942 57.252 56.400 -0.149 0.000 0.802 205 E CB -1.088 28.563 29.700 -0.081 0.000 0.763 205 E HN 0.090 nan 8.360 nan 0.000 0.449 206 M N 0.384 119.777 119.600 -0.344 0.000 2.106 206 M HA -0.094 4.388 4.480 0.003 0.000 0.259 206 M C 1.987 178.056 176.300 -0.385 0.000 1.068 206 M CA 2.224 57.262 55.300 -0.438 0.000 1.100 206 M CB -0.839 31.649 32.600 -0.187 0.000 1.351 206 M HN 0.169 nan 8.290 nan 0.000 0.404 207 G N -0.751 107.929 108.800 -0.201 0.000 2.418 207 G HA2 -0.207 3.755 3.960 0.003 0.000 0.217 207 G HA3 -0.207 3.755 3.960 0.003 0.000 0.217 207 G C 1.410 176.231 174.900 -0.132 0.000 1.158 207 G CA 0.765 45.783 45.100 -0.135 0.000 0.771 207 G HN 0.552 nan 8.290 nan 0.000 0.545 208 Q N -0.354 119.389 119.800 -0.094 0.000 2.083 208 Q HA 0.101 4.443 4.340 0.003 0.000 0.198 208 Q C 2.648 178.609 176.000 -0.065 0.000 0.969 208 Q CA 0.678 56.493 55.803 0.021 0.000 0.838 208 Q CB -0.326 28.577 28.738 0.275 0.000 0.900 208 Q HN 0.484 nan 8.270 nan 0.000 0.436 209 M N 0.445 119.835 119.600 -0.350 0.000 2.084 209 M HA -0.188 4.293 4.480 0.003 0.000 0.259 209 M C 2.334 178.358 176.300 -0.460 0.000 1.072 209 M CA 1.498 56.501 55.300 -0.495 0.000 1.107 209 M CB -0.422 31.684 32.600 -0.824 0.000 1.299 209 M HN 0.147 nan 8.290 nan 0.000 0.413 210 L N -0.708 120.140 121.223 -0.625 0.000 2.021 210 L HA -0.302 4.039 4.340 0.003 0.000 0.215 210 L C 2.626 179.346 176.870 -0.249 0.000 1.074 210 L CA 1.633 56.142 54.840 -0.553 0.000 0.760 210 L CB -0.750 41.019 42.059 -0.483 0.000 0.889 210 L HN 0.362 nan 8.230 nan 0.000 0.433 211 R N -0.203 120.197 120.500 -0.167 0.000 2.081 211 R HA -0.226 4.116 4.340 0.003 0.000 0.235 211 R C 2.346 178.622 176.300 -0.040 0.000 1.131 211 R CA 1.632 57.688 56.100 -0.073 0.000 0.960 211 R CB -0.069 30.207 30.300 -0.041 0.000 0.856 211 R HN 0.256 nan 8.270 nan 0.000 0.436 212 Q N -0.409 119.368 119.800 -0.038 0.000 2.083 212 Q HA 0.015 4.356 4.340 0.003 0.000 0.198 212 Q C 1.817 177.826 176.000 0.014 0.000 0.969 212 Q CA 1.829 57.639 55.803 0.011 0.000 0.838 212 Q CB -0.034 28.748 28.738 0.073 0.000 0.900 212 Q HN 0.449 nan 8.270 nan 0.000 0.436 213 A N -0.048 122.765 122.820 -0.012 0.000 2.014 213 A HA -0.076 4.246 4.320 0.003 0.000 0.218 213 A C 1.869 179.493 177.584 0.066 0.000 1.163 213 A CA 0.901 52.974 52.037 0.061 0.000 0.652 213 A CB -0.181 18.906 19.000 0.146 0.000 0.808 213 A HN 0.153 nan 8.150 nan 0.000 0.449 214 R N -0.033 120.487 120.500 0.032 0.000 2.173 214 R HA -0.019 4.323 4.340 0.003 0.000 0.208 214 R C 2.434 178.752 176.300 0.030 0.000 1.035 214 R CA 1.346 57.468 56.100 0.037 0.000 1.004 214 R CB -0.746 29.566 30.300 0.020 0.000 0.917 214 R HN 0.670 nan 8.270 nan 0.000 0.462 215 S N -0.054 115.659 115.700 0.022 0.000 2.428 215 S HA -0.028 4.444 4.470 0.003 0.000 0.230 215 S C 1.898 176.512 174.600 0.024 0.000 1.014 215 S CA 0.689 58.901 58.200 0.020 0.000 0.957 215 S CB -0.019 63.190 63.200 0.014 0.000 0.784 215 S HN 0.034 nan 8.310 nan 0.000 0.499 216 V N 0.891 120.824 119.914 0.031 0.000 3.406 216 V HA 0.362 4.483 4.120 0.003 0.000 0.263 216 V C 1.671 177.787 176.094 0.036 0.000 1.172 216 V CA 0.899 63.219 62.300 0.033 0.000 1.140 216 V CB -0.303 31.543 31.823 0.039 0.000 0.784 216 V HN 0.838 nan 8.190 nan 0.000 0.467 217 G N 0.028 108.853 108.800 0.041 0.000 2.134 217 G HA2 -0.173 3.789 3.960 0.003 0.000 0.209 217 G HA3 -0.173 3.789 3.960 0.003 0.000 0.209 217 G C -0.173 174.758 174.900 0.052 0.000 0.993 217 G CA 0.046 45.172 45.100 0.042 0.000 0.669 217 G HN 0.277 nan 8.290 nan 0.000 0.519 218 L N -0.115 121.148 121.223 0.067 0.000 2.426 218 L HA 0.638 4.979 4.340 0.003 0.000 0.271 218 L C 1.312 178.230 176.870 0.080 0.000 1.169 218 L CA 0.266 55.152 54.840 0.076 0.000 0.836 218 L CB 1.243 43.362 42.059 0.100 0.000 1.112 218 L HN 0.080 nan 8.230 nan 0.000 0.465 219 K N 0.663 121.099 120.400 0.060 0.000 2.358 219 K HA 0.162 4.484 4.320 0.003 0.000 0.197 219 K C 0.096 176.723 176.600 0.045 0.000 1.025 219 K CA 0.079 56.401 56.287 0.057 0.000 1.104 219 K CB -0.096 32.431 32.500 0.045 0.000 0.855 219 K HN 0.712 nan 8.250 nan 0.000 0.531 220 T N 1.662 116.224 114.554 0.013 0.000 2.939 220 T HA -0.065 4.286 4.350 0.003 0.000 0.312 220 T C 0.239 174.869 174.700 -0.117 0.000 1.064 220 T CA 0.147 62.178 62.100 -0.115 0.000 1.136 220 T CB 0.504 69.192 68.868 -0.299 0.000 1.035 220 T HN 0.106 nan 8.240 nan 0.000 0.538 221 Q N 1.390 121.069 119.800 -0.201 0.000 2.256 221 Q HA 0.559 4.901 4.340 0.003 0.000 0.257 221 Q C -1.715 173.986 176.000 -0.498 0.000 0.936 221 Q CA -0.481 55.250 55.803 -0.119 0.000 0.903 221 Q CB 0.640 29.420 28.738 0.069 0.000 1.263 221 Q HN 0.585 nan 8.270 nan 0.000 0.440 222 F N 2.682 122.462 119.950 -0.283 0.000 2.508 222 F HA 0.566 5.094 4.527 0.002 0.000 0.325 222 F C 0.065 175.648 175.800 -0.362 0.000 1.090 222 F CA -0.730 57.031 58.000 -0.399 0.000 0.945 222 F CB 1.877 40.718 39.000 -0.265 0.000 1.156 222 F HN 0.384 nan 8.300 nan 0.000 0.463 223 M N 1.876 121.301 119.600 -0.292 0.000 2.535 223 M HA 0.725 5.207 4.480 0.003 0.000 0.314 223 M C -0.302 175.834 176.300 -0.273 0.000 1.153 223 M CA -0.519 54.717 55.300 -0.107 0.000 0.924 223 M CB 2.422 35.179 32.600 0.262 0.000 1.710 223 M HN 0.781 nan 8.290 nan 0.000 0.451 224 G N 2.528 111.195 108.800 -0.222 0.000 2.677 224 G HA2 0.732 4.693 3.960 0.003 0.000 0.291 224 G HA3 0.732 4.693 3.960 0.003 0.000 0.291 224 G C -3.404 171.403 174.900 -0.155 0.000 1.435 224 G CA -0.754 44.135 45.100 -0.352 0.000 0.826 224 G HN 0.342 nan 8.290 nan 0.000 0.491 225 P HA 0.231 nan 4.420 nan 0.000 0.282 225 P C 0.695 178.050 177.300 0.092 0.000 1.287 225 P CA -0.296 62.806 63.100 0.002 0.000 0.792 225 P CB 1.473 33.121 31.700 -0.087 0.000 1.163 226 E N -0.308 120.009 120.200 0.196 0.000 2.171 226 E HA -0.182 4.170 4.350 0.003 0.000 0.197 226 E C 1.899 178.630 176.600 0.218 0.000 0.997 226 E CA 1.791 58.343 56.400 0.254 0.000 0.810 226 E CB -1.618 28.312 29.700 0.385 0.000 0.738 226 E HN 0.541 nan 8.360 nan 0.000 0.467 227 G N 0.554 109.521 108.800 0.278 0.000 2.537 227 G HA2 -0.194 3.768 3.960 0.003 0.000 0.220 227 G HA3 -0.194 3.768 3.960 0.003 0.000 0.220 227 G C 1.450 176.498 174.900 0.246 0.000 1.111 227 G CA 0.956 46.211 45.100 0.258 0.000 0.748 227 G HN 0.279 nan 8.290 nan 0.000 0.564 228 V N 0.105 120.074 119.914 0.092 0.000 3.307 228 V HA 0.209 4.330 4.120 0.003 0.000 0.253 228 V C 2.183 178.105 176.094 -0.286 0.000 1.149 228 V CA 0.771 63.056 62.300 -0.025 0.000 1.112 228 V CB 0.193 31.962 31.823 -0.089 0.000 0.777 228 V HN 0.312 nan 8.190 nan 0.000 0.464 229 G N 1.770 110.386 108.800 -0.306 0.000 3.401 229 G HA2 0.120 4.081 3.960 0.003 0.000 0.251 229 G HA3 0.120 4.081 3.960 0.003 0.000 0.251 229 G C -0.054 174.730 174.900 -0.193 0.000 0.960 229 G CA -0.083 44.663 45.100 -0.590 0.000 1.900 229 G HN 0.510 nan 8.290 nan 0.000 0.645 230 N N -0.495 118.039 118.700 -0.277 0.000 2.477 230 N HA 0.551 5.292 4.740 0.003 0.000 0.284 230 N C 1.478 176.921 175.510 -0.112 0.000 1.182 230 N CA -0.136 52.779 53.050 -0.225 0.000 0.949 230 N CB 1.361 39.470 38.487 -0.629 0.000 1.204 230 N HN -0.041 nan 8.380 nan 0.000 0.526 231 A N 0.456 123.229 122.820 -0.078 0.000 2.014 231 A HA -0.023 4.299 4.320 0.003 0.000 0.218 231 A C 1.882 179.435 177.584 -0.052 0.000 1.163 231 A CA 1.173 53.217 52.037 0.012 0.000 0.652 231 A CB -0.641 18.360 19.000 0.002 0.000 0.808 231 A HN 0.622 nan 8.150 nan 0.000 0.449 232 S N -0.440 115.128 115.700 -0.219 0.000 2.428 232 S HA -0.079 4.392 4.470 0.003 0.000 0.230 232 S C 1.763 176.307 174.600 -0.093 0.000 1.014 232 S CA 0.984 59.079 58.200 -0.174 0.000 0.957 232 S CB -0.352 62.660 63.200 -0.314 0.000 0.784 232 S HN 0.512 nan 8.310 nan 0.000 0.499 233 L N 2.279 123.411 121.223 -0.153 0.000 2.021 233 L HA -0.196 4.146 4.340 0.003 0.000 0.215 233 L C 2.067 178.937 176.870 -0.001 0.000 1.074 233 L CA 2.056 56.842 54.840 -0.090 0.000 0.760 233 L CB -1.026 40.870 42.059 -0.273 0.000 0.889 233 L HN 0.210 nan 8.230 nan 0.000 0.433 234 S N 0.200 115.949 115.700 0.082 0.000 2.406 234 S HA -0.065 4.407 4.470 0.003 0.000 0.228 234 S C 1.476 176.115 174.600 0.066 0.000 1.020 234 S CA 0.940 59.209 58.200 0.115 0.000 0.965 234 S CB -0.733 62.582 63.200 0.191 0.000 0.798 234 S HN 0.657 nan 8.310 nan 0.000 0.488 235 N N 1.386 120.114 118.700 0.047 0.000 2.512 235 N HA 0.047 4.788 4.740 0.003 0.000 0.183 235 N C 1.178 176.710 175.510 0.038 0.000 1.073 235 N CA 0.706 53.778 53.050 0.038 0.000 0.911 235 N CB -0.158 38.347 38.487 0.031 0.000 0.964 235 N HN 0.414 nan 8.380 nan 0.000 0.447 236 I N 0.177 120.769 120.570 0.037 0.000 3.300 236 I HA 0.129 4.301 4.170 0.003 0.000 0.279 236 I C 2.166 178.291 176.117 0.015 0.000 1.172 236 I CA 0.382 61.704 61.300 0.036 0.000 1.431 236 I CB 0.055 38.091 38.000 0.059 0.000 1.240 236 I HN 0.018 nan 8.210 nan 0.000 0.453 237 A N 0.151 122.972 122.820 0.001 0.000 2.044 237 A HA 0.480 4.801 4.320 0.003 0.000 0.213 237 A C 1.801 179.388 177.584 0.005 0.000 1.169 237 A CA 0.967 52.990 52.037 -0.022 0.000 0.724 237 A CB -0.719 18.241 19.000 -0.066 0.000 0.840 237 A HN 0.465 nan 8.150 nan 0.000 0.463 238 G N -0.128 108.690 108.800 0.030 0.000 2.557 238 G HA2 -0.394 3.568 3.960 0.003 0.000 0.292 238 G HA3 -0.394 3.568 3.960 0.003 0.000 0.292 238 G C 0.807 175.740 174.900 0.055 0.000 1.162 238 G CA 0.591 45.716 45.100 0.043 0.000 0.964 238 G HN 0.265 nan 8.290 nan 0.000 0.541 239 D N 1.271 121.698 120.400 0.045 0.000 2.149 239 D HA 0.162 4.803 4.640 0.003 0.000 0.201 239 D C 2.812 179.142 176.300 0.050 0.000 0.972 239 D CA 1.582 55.614 54.000 0.054 0.000 0.835 239 D CB -0.528 40.298 40.800 0.044 0.000 0.966 239 D HN 0.719 nan 8.370 nan 0.000 0.476 240 A N 0.704 123.537 122.820 0.021 0.000 2.186 240 A HA -0.031 4.290 4.320 0.003 0.000 0.219 240 A C 2.154 179.732 177.584 -0.010 0.000 1.159 240 A CA 1.577 53.612 52.037 -0.003 0.000 0.680 240 A CB -0.309 18.664 19.000 -0.045 0.000 0.787 240 A HN 0.232 nan 8.150 nan 0.000 0.467 241 A N -0.322 122.512 122.820 0.023 0.000 2.016 241 A HA 0.096 4.418 4.320 0.003 0.000 0.217 241 A C 1.079 178.743 177.584 0.132 0.000 1.162 241 A CA 0.785 52.847 52.037 0.042 0.000 0.662 241 A CB -0.254 18.804 19.000 0.096 0.000 0.812 241 A HN 0.442 nan 8.150 nan 0.000 0.450 242 E N 0.204 120.493 120.200 0.148 0.000 2.729 242 E HA 0.277 4.629 4.350 0.003 0.000 0.246 242 E C 1.100 177.791 176.600 0.152 0.000 0.984 242 E CA 0.979 57.484 56.400 0.174 0.000 0.951 242 E CB -0.734 29.057 29.700 0.151 0.000 0.914 242 E HN 0.878 nan 8.360 nan 0.000 0.509 243 G N 4.152 113.043 108.800 0.151 0.000 2.143 243 G HA2 -0.331 3.630 3.960 0.003 0.000 0.249 243 G HA3 -0.331 3.630 3.960 0.003 0.000 0.249 243 G C 0.400 175.386 174.900 0.143 0.000 0.981 243 G CA 0.196 45.377 45.100 0.135 0.000 0.665 243 G HN 0.584 nan 8.290 nan 0.000 0.528 244 M N 0.953 120.641 119.600 0.146 0.000 2.252 244 M HA 0.355 4.836 4.480 0.003 0.000 0.348 244 M C -0.070 176.316 176.300 0.143 0.000 1.334 244 M CA -0.086 55.281 55.300 0.110 0.000 1.071 244 M CB 0.234 32.837 32.600 0.005 0.000 1.763 244 M HN 0.027 nan 8.290 nan 0.000 0.452 245 L N 6.001 127.303 121.223 0.131 0.000 2.326 245 L HA 0.539 4.881 4.340 0.003 0.000 0.278 245 L C -0.399 176.545 176.870 0.124 0.000 1.092 245 L CA -0.268 54.668 54.840 0.159 0.000 0.810 245 L CB 1.387 43.583 42.059 0.229 0.000 1.153 245 L HN 0.513 nan 8.230 nan 0.000 0.439 246 V N 1.228 121.243 119.914 0.167 0.000 2.962 246 V HA 0.524 4.646 4.120 0.003 0.000 0.313 246 V C -0.081 176.149 176.094 0.227 0.000 1.099 246 V CA -0.792 61.604 62.300 0.160 0.000 0.971 246 V CB 2.017 33.955 31.823 0.192 0.000 1.028 246 V HN 0.712 nan 8.190 nan 0.000 0.430 247 T N 4.991 119.677 114.554 0.220 0.000 2.758 247 T HA 0.759 5.110 4.350 0.003 0.000 0.285 247 T C -0.545 174.426 174.700 0.453 0.000 0.981 247 T CA -0.168 62.117 62.100 0.310 0.000 0.965 247 T CB 0.124 69.105 68.868 0.190 0.000 0.927 247 T HN 0.585 nan 8.240 nan 0.000 0.448 248 M N 5.124 125.033 119.600 0.514 0.000 2.520 248 M HA 0.416 4.897 4.480 0.003 0.000 0.283 248 M C -2.548 173.760 176.300 0.013 0.000 1.237 248 M CA -2.339 53.103 55.300 0.238 0.000 0.885 248 M CB 2.661 35.096 32.600 -0.276 0.000 1.727 248 M HN 0.272 nan 8.290 nan 0.000 0.468 249 P HA 0.026 nan 4.420 nan 0.000 0.267 249 P C -1.078 176.090 177.300 -0.219 0.000 1.201 249 P CA 0.221 63.019 63.100 -0.503 0.000 0.775 249 P CB 0.207 31.647 31.700 -0.434 0.000 0.854 250 K N 1.817 122.010 120.400 -0.345 0.000 2.149 250 K HA 0.192 4.514 4.320 0.003 0.000 0.245 250 K C 0.474 176.677 176.600 -0.662 0.000 1.024 250 K CA -0.330 55.732 56.287 -0.376 0.000 0.899 250 K CB 0.448 32.657 32.500 -0.485 0.000 1.038 250 K HN 0.345 nan 8.250 nan 0.000 0.496 251 R N 1.899 122.140 120.500 -0.431 0.000 3.171 251 R HA 0.093 4.434 4.340 0.003 0.000 0.241 251 R C 0.278 176.244 176.300 -0.557 0.000 1.421 251 R CA -0.182 55.676 56.100 -0.403 0.000 1.444 251 R CB -0.204 30.019 30.300 -0.129 0.000 1.247 251 R HN 0.603 nan 8.270 nan 0.000 0.636 252 Y N 0.632 120.650 120.300 -0.470 0.000 2.298 252 Y HA -0.305 4.247 4.550 0.003 0.000 0.287 252 Y C 2.056 177.253 175.900 -1.171 0.000 1.164 252 Y CA 1.254 58.873 58.100 -0.802 0.000 1.229 252 Y CB -0.274 37.723 38.460 -0.772 0.000 0.977 252 Y HN 0.499 nan 8.280 nan 0.000 0.538 253 D N 0.466 120.268 120.400 -0.996 0.000 2.403 253 D HA -0.179 4.462 4.640 0.003 0.000 0.227 253 D C 0.500 176.628 176.300 -0.287 0.000 0.995 253 D CA 0.853 54.516 54.000 -0.561 0.000 0.928 253 D CB -0.367 40.430 40.800 -0.004 0.000 0.887 253 D HN 0.517 nan 8.370 nan 0.000 0.529 254 Q N 0.066 119.694 119.800 -0.286 0.000 2.141 254 Q HA 0.145 4.487 4.340 0.003 0.000 0.248 254 Q C -0.713 175.192 176.000 -0.159 0.000 0.834 254 Q CA -0.444 55.259 55.803 -0.166 0.000 1.096 254 Q CB 0.876 29.542 28.738 -0.119 0.000 1.189 254 Q HN 0.030 nan 8.270 nan 0.000 0.471 255 D N 1.445 121.725 120.400 -0.200 0.000 2.249 255 D HA 0.111 4.753 4.640 0.003 0.000 0.246 255 D C -1.399 174.840 176.300 -0.102 0.000 1.114 255 D CA -2.304 51.610 54.000 -0.143 0.000 0.854 255 D CB 1.550 42.264 40.800 -0.144 0.000 1.132 255 D HN -0.097 nan 8.370 nan 0.000 0.461 256 P HA -0.250 nan 4.420 nan 0.000 0.218 256 P C 0.968 178.248 177.300 -0.033 0.000 1.154 256 P CA 1.466 64.541 63.100 -0.043 0.000 0.872 256 P CB 0.118 31.798 31.700 -0.034 0.000 0.790 257 A N -0.097 122.702 122.820 -0.036 0.000 2.019 257 A HA -0.160 4.161 4.320 0.003 0.000 0.219 257 A C 1.886 179.462 177.584 -0.012 0.000 1.164 257 A CA 1.543 53.568 52.037 -0.019 0.000 0.644 257 A CB -1.052 17.938 19.000 -0.016 0.000 0.805 257 A HN 0.181 nan 8.150 nan 0.000 0.449 258 N N -0.497 118.176 118.700 -0.044 0.000 2.398 258 N HA -0.009 4.733 4.740 0.003 0.000 0.188 258 N C 1.367 176.915 175.510 0.063 0.000 1.122 258 N CA 0.330 53.378 53.050 -0.004 0.000 0.866 258 N CB -0.170 38.189 38.487 -0.213 0.000 0.970 258 N HN 0.647 nan 8.380 nan 0.000 0.462 259 Q N 0.321 120.136 119.800 0.025 0.000 2.234 259 Q HA -0.063 4.278 4.340 0.003 0.000 0.206 259 Q C 1.779 177.821 176.000 0.070 0.000 0.980 259 Q CA 1.240 57.071 55.803 0.045 0.000 0.869 259 Q CB -0.111 28.639 28.738 0.021 0.000 0.912 259 Q HN 0.415 nan 8.270 nan 0.000 0.436 260 G N 0.632 109.473 108.800 0.068 0.000 2.418 260 G HA2 -0.230 3.731 3.960 0.003 0.000 0.217 260 G HA3 -0.230 3.731 3.960 0.003 0.000 0.217 260 G C 1.304 176.257 174.900 0.089 0.000 1.158 260 G CA 0.710 45.852 45.100 0.070 0.000 0.771 260 G HN 0.305 nan 8.290 nan 0.000 0.545 261 I N 0.434 121.073 120.570 0.114 0.000 2.315 261 I HA -0.116 4.056 4.170 0.003 0.000 0.248 261 I C 2.739 178.927 176.117 0.118 0.000 1.117 261 I CA 0.293 61.654 61.300 0.102 0.000 1.404 261 I CB -0.278 37.746 38.000 0.040 0.000 1.071 261 I HN 0.010 nan 8.210 nan 0.000 0.419 262 V N 0.944 120.986 119.914 0.212 0.000 2.255 262 V HA -0.315 3.807 4.120 0.003 0.000 0.247 262 V C 2.118 178.278 176.094 0.110 0.000 1.051 262 V CA 2.177 64.599 62.300 0.203 0.000 1.018 262 V CB -0.709 31.235 31.823 0.201 0.000 0.641 262 V HN 0.392 nan 8.190 nan 0.000 0.445 263 D N 0.437 120.890 120.400 0.088 0.000 2.117 263 D HA -0.119 4.523 4.640 0.003 0.000 0.197 263 D C 2.221 178.552 176.300 0.052 0.000 0.987 263 D CA 1.667 55.703 54.000 0.060 0.000 0.829 263 D CB -0.483 40.346 40.800 0.049 0.000 0.961 263 D HN 0.437 nan 8.370 nan 0.000 0.460 264 A N 0.396 123.251 122.820 0.057 0.000 1.940 264 A HA -0.134 4.187 4.320 0.003 0.000 0.219 264 A C 2.349 179.956 177.584 0.038 0.000 1.176 264 A CA 1.019 53.084 52.037 0.048 0.000 0.631 264 A CB -0.697 18.338 19.000 0.058 0.000 0.814 264 A HN 0.209 nan 8.150 nan 0.000 0.446 265 L N -0.694 120.553 121.223 0.039 0.000 2.068 265 L HA -0.126 4.215 4.340 0.003 0.000 0.204 265 L C 2.543 179.432 176.870 0.030 0.000 1.076 265 L CA 1.301 56.156 54.840 0.024 0.000 0.753 265 L CB -0.325 41.737 42.059 0.005 0.000 0.910 265 L HN 0.303 nan 8.230 nan 0.000 0.439 266 K N 0.271 120.696 120.400 0.042 0.000 2.063 266 K HA -0.199 4.123 4.320 0.003 0.000 0.208 266 K C 2.183 178.798 176.600 0.026 0.000 1.048 266 K CA 1.492 57.801 56.287 0.036 0.000 0.928 266 K CB -0.471 32.053 32.500 0.039 0.000 0.713 266 K HN 0.293 nan 8.250 nan 0.000 0.442 267 A N 2.441 125.277 122.820 0.027 0.000 1.892 267 A HA -0.215 4.107 4.320 0.003 0.000 0.218 267 A C 1.489 179.083 177.584 0.017 0.000 1.188 267 A CA 2.137 54.187 52.037 0.021 0.000 0.631 267 A CB -0.509 18.505 19.000 0.024 0.000 0.822 267 A HN 0.215 nan 8.150 nan 0.000 0.447 268 D N -0.574 119.836 120.400 0.017 0.000 2.363 268 D HA 0.070 4.712 4.640 0.003 0.000 0.226 268 D C 0.045 176.351 176.300 0.010 0.000 1.020 268 D CA 0.554 54.561 54.000 0.013 0.000 0.892 268 D CB 0.121 40.929 40.800 0.013 0.000 0.900 268 D HN 0.275 nan 8.370 nan 0.000 0.531 269 K N -0.365 120.042 120.400 0.012 0.000 3.291 269 K HA -0.179 4.142 4.320 0.003 0.000 0.290 269 K C -0.258 176.348 176.600 0.009 0.000 1.235 269 K CA 0.548 56.840 56.287 0.009 0.000 0.848 269 K CB -2.293 30.210 32.500 0.004 0.000 1.295 269 K HN 0.329 nan 8.250 nan 0.000 0.497 270 K N 0.946 121.353 120.400 0.013 0.000 2.123 270 K HA 0.287 4.608 4.320 0.003 0.000 0.259 270 K C -0.213 176.399 176.600 0.020 0.000 0.960 270 K CA -0.889 55.405 56.287 0.012 0.000 0.872 270 K CB 1.329 33.834 32.500 0.008 0.000 1.079 270 K HN -0.014 nan 8.250 nan 0.000 0.440 271 D N 2.894 123.307 120.400 0.022 0.000 2.313 271 D HA 0.104 4.746 4.640 0.003 0.000 0.239 271 D C -1.560 174.776 176.300 0.060 0.000 1.142 271 D CA -2.095 51.929 54.000 0.041 0.000 0.847 271 D CB 1.079 41.898 40.800 0.031 0.000 1.082 271 D HN 0.194 nan 8.370 nan 0.000 0.480 272 P HA -0.004 nan 4.420 nan 0.000 0.249 272 P C 0.704 178.223 177.300 0.365 0.000 1.229 272 P CA 0.180 63.384 63.100 0.174 0.000 0.788 272 P CB 0.236 32.067 31.700 0.218 0.000 1.072 273 S N -1.110 114.741 115.700 0.251 0.000 2.496 273 S HA 0.121 4.593 4.470 0.003 0.000 0.224 273 S C 1.315 176.069 174.600 0.258 0.000 0.996 273 S CA 0.031 58.383 58.200 0.254 0.000 0.927 273 S CB -1.100 62.176 63.200 0.127 0.000 0.774 273 S HN 0.161 nan 8.310 nan 0.000 0.524 274 G N 2.866 111.794 108.800 0.214 0.000 2.378 274 G HA2 0.422 4.383 3.960 0.003 0.000 0.255 274 G HA3 0.422 4.383 3.960 0.003 0.000 0.255 274 G C -1.338 173.707 174.900 0.241 0.000 1.270 274 G CA -1.177 44.039 45.100 0.194 0.000 0.876 274 G HN 0.239 nan 8.290 nan 0.000 0.521 275 P HA -0.150 nan 4.420 nan 0.000 0.218 275 P C 0.947 178.268 177.300 0.035 0.000 1.149 275 P CA 0.998 64.177 63.100 0.130 0.000 0.817 275 P CB 0.114 31.782 31.700 -0.053 0.000 0.785 276 Y N -0.043 120.382 120.300 0.209 0.000 2.333 276 Y HA -0.141 4.411 4.550 0.002 0.000 0.290 276 Y C 2.564 178.491 175.900 0.045 0.000 1.144 276 Y CA 0.449 58.628 58.100 0.131 0.000 1.228 276 Y CB -1.782 36.760 38.460 0.137 0.000 0.985 276 Y HN -0.224 nan 8.280 nan 0.000 0.542 277 V N -1.260 118.680 119.914 0.042 0.000 2.255 277 V HA -0.340 3.781 4.120 0.003 0.000 0.247 277 V C 1.940 177.810 176.094 -0.373 0.000 1.051 277 V CA 2.132 64.266 62.300 -0.275 0.000 1.018 277 V CB -0.946 30.521 31.823 -0.592 0.000 0.641 277 V HN 0.499 nan 8.190 nan 0.000 0.445 278 W N 0.107 121.478 121.300 0.118 0.000 2.407 278 W HA -0.003 4.659 4.660 0.002 0.000 0.305 278 W C 2.396 178.935 176.519 0.034 0.000 1.196 278 W CA 1.073 58.453 57.345 0.058 0.000 1.311 278 W CB -0.559 28.959 29.460 0.096 0.000 1.135 278 W HN 0.242 nan 8.180 nan 0.000 0.514 279 I N -0.139 120.567 120.570 0.226 0.000 2.676 279 I HA -0.131 4.040 4.170 0.003 0.000 0.259 279 I C 1.358 177.566 176.117 0.151 0.000 1.194 279 I CA 1.677 63.068 61.300 0.151 0.000 1.473 279 I CB -0.840 37.238 38.000 0.130 0.000 1.096 279 I HN -0.116 nan 8.210 nan 0.000 0.443 280 T N 0.261 114.903 114.554 0.147 0.000 2.978 280 T HA -0.121 4.231 4.350 0.003 0.000 0.262 280 T C 1.647 176.402 174.700 0.092 0.000 1.063 280 T CA 1.074 63.226 62.100 0.086 0.000 1.140 280 T CB -0.495 68.385 68.868 0.020 0.000 0.886 280 T HN 0.486 nan 8.240 nan 0.000 0.470 281 Y N 2.321 122.611 120.300 -0.016 0.000 2.242 281 Y HA 0.108 4.659 4.550 0.003 0.000 0.291 281 Y C 2.544 178.462 175.900 0.031 0.000 1.137 281 Y CA 0.608 58.698 58.100 -0.017 0.000 1.181 281 Y CB -0.646 37.784 38.460 -0.050 0.000 0.989 281 Y HN 0.191 nan 8.280 nan 0.000 0.527 282 A N 0.140 123.135 122.820 0.292 0.000 1.972 282 A HA -0.072 4.250 4.320 0.003 0.000 0.219 282 A C 2.397 180.083 177.584 0.169 0.000 1.169 282 A CA 1.675 53.842 52.037 0.217 0.000 0.635 282 A CB -1.330 17.757 19.000 0.145 0.000 0.810 282 A HN 0.548 nan 8.150 nan 0.000 0.446 283 A N -0.648 122.248 122.820 0.128 0.000 1.841 283 A HA -0.002 4.319 4.320 0.003 0.000 0.214 283 A C 2.312 179.913 177.584 0.028 0.000 1.195 283 A CA 1.701 53.791 52.037 0.088 0.000 0.611 283 A CB -1.263 17.773 19.000 0.059 0.000 0.835 283 A HN 0.770 nan 8.150 nan 0.000 0.443 284 V N 1.410 121.309 119.914 -0.025 0.000 2.252 284 V HA -0.331 3.790 4.120 0.003 0.000 0.249 284 V C 2.615 178.664 176.094 -0.075 0.000 1.056 284 V CA 2.861 65.107 62.300 -0.089 0.000 1.022 284 V CB -0.773 30.940 31.823 -0.184 0.000 0.641 284 V HN 0.885 nan 8.190 nan 0.000 0.445 285 Q N -1.016 118.757 119.800 -0.045 0.000 2.541 285 Q HA -0.052 4.290 4.340 0.003 0.000 0.215 285 Q C 1.659 177.690 176.000 0.052 0.000 0.977 285 Q CA 1.509 57.316 55.803 0.006 0.000 0.934 285 Q CB -0.029 28.749 28.738 0.066 0.000 0.988 285 Q HN 0.641 nan 8.270 nan 0.000 0.521 286 S N 0.351 116.089 115.700 0.063 0.000 2.566 286 S HA 0.032 4.504 4.470 0.003 0.000 0.234 286 S C 1.518 176.102 174.600 -0.027 0.000 1.075 286 S CA 0.223 58.475 58.200 0.087 0.000 0.926 286 S CB -0.060 63.255 63.200 0.191 0.000 0.811 286 S HN 0.397 nan 8.310 nan 0.000 0.518 287 L N 2.487 123.669 121.223 -0.068 0.000 1.988 287 L HA 0.271 4.613 4.340 0.003 0.000 0.207 287 L C 0.884 177.655 176.870 -0.165 0.000 1.071 287 L CA 1.653 56.410 54.840 -0.139 0.000 0.744 287 L CB -0.732 41.242 42.059 -0.141 0.000 0.893 287 L HN 0.190 nan 8.230 nan 0.000 0.433 288 A N -0.788 121.946 122.820 -0.143 0.000 2.316 288 A HA 0.570 4.892 4.320 0.003 0.000 0.311 288 A C 0.487 178.021 177.584 -0.084 0.000 1.339 288 A CA 0.486 52.437 52.037 -0.143 0.000 0.960 288 A CB -0.059 18.852 19.000 -0.149 0.000 1.152 288 A HN 0.672 nan 8.150 nan 0.000 0.547 289 T N 1.179 115.688 114.554 -0.074 0.000 14.237 289 T HA -0.136 4.215 4.350 0.003 0.000 0.419 289 T C 0.788 175.478 174.700 -0.017 0.000 1.442 289 T CA 1.012 63.092 62.100 -0.033 0.000 2.330 289 T CB -1.717 67.141 68.868 -0.017 0.000 2.753 289 T HN 2.369 nan 8.240 nan 0.000 0.181 290 A N 1.962 124.792 122.820 0.016 0.000 2.583 290 A HA 0.468 4.789 4.320 0.003 0.000 0.249 290 A C 1.521 179.093 177.584 -0.020 0.000 1.035 290 A CA 1.777 53.832 52.037 0.029 0.000 0.777 290 A CB -0.801 18.251 19.000 0.086 0.000 0.942 290 A HN 1.983 nan 8.150 nan 0.000 0.516 291 L N 0.123 121.323 121.223 -0.037 0.000 2.351 291 L HA -0.322 4.020 4.340 0.003 0.000 0.457 291 L C 1.679 178.498 176.870 -0.084 0.000 1.140 291 L CA 2.130 56.931 54.840 -0.064 0.000 3.307 291 L CB -1.344 40.661 42.059 -0.089 0.000 0.873 291 L HN 0.791 nan 8.230 nan 0.000 0.811 292 E N -0.016 120.109 120.200 -0.126 0.000 2.333 292 E HA -0.139 4.213 4.350 0.003 0.000 0.198 292 E C 1.378 177.933 176.600 -0.076 0.000 1.007 292 E CA 0.892 57.211 56.400 -0.135 0.000 0.845 292 E CB -0.035 29.540 29.700 -0.209 0.000 0.766 292 E HN 0.384 nan 8.360 nan 0.000 0.507 293 R N -0.130 120.334 120.500 -0.059 0.000 2.339 293 R HA -0.013 4.328 4.340 0.003 0.000 0.199 293 R C 1.598 177.884 176.300 -0.023 0.000 1.018 293 R CA 0.595 56.675 56.100 -0.034 0.000 1.036 293 R CB -0.047 30.239 30.300 -0.023 0.000 0.899 293 R HN 0.042 nan 8.270 nan 0.000 0.473 294 T N -1.074 113.464 114.554 -0.028 0.000 3.100 294 T HA 0.104 4.455 4.350 0.003 0.000 0.253 294 T C 1.280 175.971 174.700 -0.015 0.000 1.118 294 T CA 1.002 63.090 62.100 -0.019 0.000 1.058 294 T CB 0.127 68.980 68.868 -0.025 0.000 0.953 294 T HN 0.577 nan 8.240 nan 0.000 0.515 295 G N 0.691 109.480 108.800 -0.018 0.000 2.253 295 G HA2 -0.243 3.719 3.960 0.003 0.000 0.251 295 G HA3 -0.243 3.719 3.960 0.003 0.000 0.251 295 G C 0.460 175.358 174.900 -0.003 0.000 0.998 295 G CA 0.447 45.541 45.100 -0.010 0.000 0.621 295 G HN 0.609 nan 8.290 nan 0.000 0.524 296 S N 0.245 115.943 115.700 -0.004 0.000 2.614 296 S HA 0.515 4.987 4.470 0.003 0.000 0.265 296 S C 0.835 175.456 174.600 0.034 0.000 1.303 296 S CA 0.265 58.474 58.200 0.015 0.000 1.000 296 S CB 0.935 64.143 63.200 0.014 0.000 0.935 296 S HN 0.304 nan 8.310 nan 0.000 0.551 297 D N 0.378 120.827 120.400 0.081 0.000 2.531 297 D HA 0.076 4.717 4.640 0.003 0.000 0.263 297 D C -0.065 176.373 176.300 0.231 0.000 1.057 297 D CA 0.083 54.185 54.000 0.172 0.000 0.909 297 D CB -0.102 40.767 40.800 0.115 0.000 1.236 297 D HN 0.539 nan 8.370 nan 0.000 0.494 298 E N 2.314 122.591 120.200 0.128 0.000 2.491 298 E HA -0.013 4.338 4.350 0.003 0.000 0.250 298 E C -1.645 175.023 176.600 0.113 0.000 1.061 298 E CA -1.188 55.267 56.400 0.092 0.000 0.942 298 E CB 1.407 31.135 29.700 0.046 0.000 0.957 298 E HN -0.040 nan 8.360 nan 0.000 0.480 299 P HA -0.223 nan 4.420 nan 0.000 0.216 299 P C 1.185 178.489 177.300 0.007 0.000 1.154 299 P CA 0.973 64.158 63.100 0.141 0.000 0.865 299 P CB 0.193 31.998 31.700 0.174 0.000 0.789 300 L N -1.566 119.608 121.223 -0.083 0.000 2.240 300 L HA 0.070 4.411 4.340 0.003 0.000 0.211 300 L C 2.168 178.967 176.870 -0.118 0.000 1.106 300 L CA 1.198 55.910 54.840 -0.215 0.000 0.793 300 L CB -0.858 41.059 42.059 -0.237 0.000 0.927 300 L HN -0.140 nan 8.230 nan 0.000 0.446 301 A N -0.578 122.208 122.820 -0.056 0.000 1.969 301 A HA -0.156 4.165 4.320 0.003 0.000 0.218 301 A C 2.231 179.786 177.584 -0.048 0.000 1.169 301 A CA 1.579 53.593 52.037 -0.039 0.000 0.635 301 A CB -0.699 18.293 19.000 -0.014 0.000 0.810 301 A HN 0.460 nan 8.150 nan 0.000 0.445 302 L N -0.942 120.251 121.223 -0.050 0.000 2.056 302 L HA -0.109 4.232 4.340 0.003 0.000 0.207 302 L C 2.512 179.313 176.870 -0.114 0.000 1.078 302 L CA 1.386 56.185 54.840 -0.068 0.000 0.749 302 L CB -0.088 41.955 42.059 -0.028 0.000 0.901 302 L HN 0.305 nan 8.230 nan 0.000 0.433 303 V N -0.632 119.204 119.914 -0.130 0.000 2.719 303 V HA -0.184 3.937 4.120 0.003 0.000 0.252 303 V C 2.315 178.329 176.094 -0.135 0.000 1.065 303 V CA 1.363 63.559 62.300 -0.175 0.000 1.086 303 V CB -0.329 31.387 31.823 -0.178 0.000 0.700 303 V HN 0.420 nan 8.190 nan 0.000 0.467 304 K N -0.121 120.221 120.400 -0.097 0.000 2.103 304 K HA -0.172 4.149 4.320 0.003 0.000 0.204 304 K C 1.844 178.423 176.600 -0.036 0.000 1.052 304 K CA 1.791 58.043 56.287 -0.058 0.000 0.945 304 K CB -0.273 32.200 32.500 -0.045 0.000 0.722 304 K HN 0.538 nan 8.250 nan 0.000 0.443 305 D N 0.712 121.087 120.400 -0.041 0.000 2.149 305 D HA -0.114 4.527 4.640 0.003 0.000 0.201 305 D C 1.733 178.031 176.300 -0.003 0.000 0.972 305 D CA 0.566 54.556 54.000 -0.018 0.000 0.835 305 D CB 0.198 40.983 40.800 -0.024 0.000 0.966 305 D HN -0.091 nan 8.370 nan 0.000 0.476 306 L N 0.577 121.764 121.223 -0.061 0.000 2.109 306 L HA -0.013 4.328 4.340 0.003 0.000 0.207 306 L C 2.018 178.941 176.870 0.087 0.000 1.086 306 L CA 1.361 56.163 54.840 -0.062 0.000 0.760 306 L CB -0.571 41.243 42.059 -0.408 0.000 0.910 306 L HN 0.016 nan 8.230 nan 0.000 0.437 307 K N -0.638 119.767 120.400 0.008 0.000 2.217 307 K HA 0.107 4.428 4.320 0.003 0.000 0.202 307 K C 1.949 178.622 176.600 0.121 0.000 1.051 307 K CA 1.158 57.512 56.287 0.111 0.000 0.952 307 K CB -0.572 31.962 32.500 0.058 0.000 0.736 307 K HN 0.254 nan 8.250 nan 0.000 0.453 308 A N 1.446 124.313 122.820 0.079 0.000 1.943 308 A HA 0.029 4.350 4.320 0.003 0.000 0.213 308 A C 0.996 178.630 177.584 0.082 0.000 1.181 308 A CA 0.434 52.512 52.037 0.068 0.000 0.653 308 A CB -0.007 19.017 19.000 0.039 0.000 0.833 308 A HN 0.214 nan 8.150 nan 0.000 0.451 309 N N -1.323 117.434 118.700 0.096 0.000 2.741 309 N HA 0.548 5.290 4.740 0.003 0.000 0.310 309 N C 0.076 175.686 175.510 0.167 0.000 1.295 309 N CA 0.282 53.393 53.050 0.101 0.000 0.893 309 N CB 1.184 39.715 38.487 0.072 0.000 1.247 309 N HN 0.255 nan 8.380 nan 0.000 0.596 310 G N -1.280 107.617 108.800 0.161 0.000 3.211 310 G HA2 0.705 4.667 3.960 0.003 0.000 0.262 310 G HA3 0.705 4.667 3.960 0.003 0.000 0.262 310 G C -1.572 173.491 174.900 0.272 0.000 1.352 310 G CA -0.490 44.763 45.100 0.255 0.000 1.004 310 G HN 0.608 nan 8.290 nan 0.000 0.559 311 A N -0.683 122.309 122.820 0.287 0.000 2.355 311 A HA 0.733 5.055 4.320 0.003 0.000 0.324 311 A C -0.633 177.017 177.584 0.109 0.000 1.117 311 A CA -0.670 51.513 52.037 0.244 0.000 0.785 311 A CB 1.280 20.509 19.000 0.382 0.000 1.254 311 A HN 0.566 nan 8.150 nan 0.000 0.453 312 N N 0.327 119.085 118.700 0.097 0.000 2.424 312 N HA 0.608 5.350 4.740 0.003 0.000 0.271 312 N C -0.702 174.857 175.510 0.082 0.000 0.985 312 N CA 0.087 53.175 53.050 0.063 0.000 0.921 312 N CB 1.281 39.802 38.487 0.056 0.000 1.149 312 N HN 0.645 nan 8.380 nan 0.000 0.492 313 T N 0.886 115.478 114.554 0.062 0.000 2.887 313 T HA 0.169 4.521 4.350 0.003 0.000 0.292 313 T C 1.077 175.804 174.700 0.045 0.000 1.087 313 T CA -0.584 61.563 62.100 0.079 0.000 1.009 313 T CB 1.697 70.604 68.868 0.064 0.000 1.203 313 T HN 0.097 nan 8.240 nan 0.000 0.518 314 V N 1.154 121.109 119.914 0.069 0.000 2.720 314 V HA 0.032 4.154 4.120 0.003 0.000 0.256 314 V C 1.552 177.596 176.094 -0.084 0.000 1.082 314 V CA 1.513 63.829 62.300 0.027 0.000 1.101 314 V CB -0.366 31.494 31.823 0.062 0.000 0.693 314 V HN 0.691 nan 8.190 nan 0.000 0.479 315 I N -0.875 119.598 120.570 -0.162 0.000 3.928 315 I HA 0.376 4.547 4.170 0.003 0.000 0.335 315 I C 0.886 176.901 176.117 -0.169 0.000 1.325 315 I CA 0.841 61.877 61.300 -0.440 0.000 1.107 315 I CB -0.244 37.552 38.000 -0.339 0.000 1.014 315 I HN 0.478 nan 8.210 nan 0.000 0.400 316 G N 2.022 110.783 108.800 -0.064 0.000 2.566 316 G HA2 -0.146 3.816 3.960 0.003 0.000 0.599 316 G HA3 -0.146 3.816 3.960 0.003 0.000 0.599 316 G C -3.094 171.792 174.900 -0.023 0.000 1.292 316 G CA -1.014 44.071 45.100 -0.026 0.000 0.922 316 G HN 0.015 nan 8.290 nan 0.000 0.514 317 P HA 0.590 nan 4.420 nan 0.000 0.286 317 P C -0.253 176.992 177.300 -0.093 0.000 1.269 317 P CA -0.303 62.774 63.100 -0.038 0.000 0.787 317 P CB 0.792 32.477 31.700 -0.026 0.000 0.920 318 L N 3.008 124.123 121.223 -0.180 0.000 2.334 318 L HA 0.558 4.900 4.340 0.003 0.000 0.276 318 L C 0.387 176.942 176.870 -0.525 0.000 1.014 318 L CA -0.464 54.106 54.840 -0.449 0.000 0.815 318 L CB 1.741 43.370 42.059 -0.716 0.000 1.268 318 L HN 0.378 nan 8.230 nan 0.000 0.428 319 N N 1.060 119.424 118.700 -0.560 0.000 2.225 319 N HA 0.480 5.222 4.740 0.003 0.000 0.298 319 N C -1.812 173.499 175.510 -0.332 0.000 1.076 319 N CA -0.648 52.238 53.050 -0.273 0.000 0.792 319 N CB 1.991 40.427 38.487 -0.086 0.000 1.498 319 N HN 0.414 nan 8.380 nan 0.000 0.474 320 W N 1.680 123.005 121.300 0.042 0.000 2.781 320 W HA 0.206 4.868 4.660 0.003 0.000 0.345 320 W C -0.272 176.268 176.519 0.034 0.000 1.085 320 W CA -0.409 56.959 57.345 0.037 0.000 1.198 320 W CB 1.497 30.974 29.460 0.029 0.000 1.423 320 W HN 0.615 nan 8.180 nan 0.000 0.532 321 D N -0.349 120.200 120.400 0.248 0.000 2.433 321 D HA 0.042 4.683 4.640 0.003 0.000 0.255 321 D C 0.808 177.197 176.300 0.148 0.000 1.226 321 D CA -0.059 54.032 54.000 0.152 0.000 1.015 321 D CB 0.533 41.398 40.800 0.109 0.000 1.091 321 D HN 0.273 nan 8.370 nan 0.000 0.527 322 E N -0.644 119.615 120.200 0.099 0.000 2.472 322 E HA -0.156 4.195 4.350 0.003 0.000 0.200 322 E C 1.286 177.927 176.600 0.069 0.000 1.046 322 E CA 0.960 57.405 56.400 0.074 0.000 0.871 322 E CB -0.641 29.092 29.700 0.054 0.000 0.806 322 E HN 0.642 nan 8.360 nan 0.000 0.533 323 K N -0.016 120.432 120.400 0.080 0.000 2.367 323 K HA 0.184 4.505 4.320 0.003 0.000 0.194 323 K C 1.026 177.678 176.600 0.087 0.000 1.027 323 K CA 0.721 57.052 56.287 0.073 0.000 1.075 323 K CB 0.243 32.778 32.500 0.057 0.000 0.845 323 K HN 0.178 nan 8.250 nan 0.000 0.529 324 G N 1.588 110.460 108.800 0.120 0.000 2.131 324 G HA2 -0.161 3.801 3.960 0.003 0.000 0.223 324 G HA3 -0.161 3.801 3.960 0.003 0.000 0.223 324 G C -0.726 174.325 174.900 0.251 0.000 0.990 324 G CA 0.046 45.228 45.100 0.136 0.000 0.671 324 G HN 0.430 nan 8.290 nan 0.000 0.521 325 D N -0.109 120.437 120.400 0.243 0.000 2.277 325 D HA 0.546 5.188 4.640 0.003 0.000 0.250 325 D C 1.078 177.510 176.300 0.220 0.000 1.032 325 D CA -0.375 53.746 54.000 0.202 0.000 0.947 325 D CB 1.282 42.149 40.800 0.112 0.000 1.159 325 D HN 0.183 nan 8.370 nan 0.000 0.460 326 L N 1.367 122.630 121.223 0.066 0.000 2.417 326 L HA 0.215 4.556 4.340 0.003 0.000 0.268 326 L C 0.799 177.667 176.870 -0.004 0.000 1.158 326 L CA 0.007 54.770 54.840 -0.128 0.000 0.819 326 L CB 0.523 42.454 42.059 -0.212 0.000 1.112 326 L HN 0.055 nan 8.230 nan 0.000 0.458 327 K N 0.751 121.132 120.400 -0.032 0.000 2.156 327 K HA 0.448 4.770 4.320 0.003 0.000 0.254 327 K C 0.666 177.288 176.600 0.036 0.000 0.950 327 K CA -0.134 56.168 56.287 0.024 0.000 0.849 327 K CB 1.650 34.164 32.500 0.022 0.000 1.100 327 K HN 0.769 nan 8.250 nan 0.000 0.434 328 G N 1.826 110.662 108.800 0.059 0.000 2.187 328 G HA2 -0.307 3.655 3.960 0.003 0.000 0.261 328 G HA3 -0.307 3.655 3.960 0.003 0.000 0.261 328 G C -0.227 174.719 174.900 0.077 0.000 1.000 328 G CA 0.202 45.332 45.100 0.050 0.000 0.718 328 G HN 0.557 nan 8.290 nan 0.000 0.519 329 F N 2.663 122.612 119.950 -0.002 0.000 2.472 329 F HA 0.459 4.988 4.527 0.003 0.000 0.364 329 F C 0.302 176.165 175.800 0.105 0.000 1.090 329 F CA -0.507 57.515 58.000 0.035 0.000 1.188 329 F CB 0.605 39.627 39.000 0.036 0.000 1.105 329 F HN 0.208 nan 8.300 nan 0.000 0.536 330 D N 5.882 125.969 120.400 -0.522 0.000 2.433 330 D HA 0.247 4.888 4.640 0.003 0.000 0.236 330 D C -0.818 175.342 176.300 -0.234 0.000 1.026 330 D CA -0.334 53.551 54.000 -0.192 0.000 0.884 330 D CB 1.849 42.594 40.800 -0.091 0.000 1.384 330 D HN 0.314 nan 8.370 nan 0.000 0.477 331 F N 0.115 119.986 119.950 -0.131 0.000 2.370 331 F HA 0.451 4.979 4.527 0.002 0.000 0.319 331 F C 1.445 177.239 175.800 -0.009 0.000 1.129 331 F CA -0.232 57.767 58.000 -0.003 0.000 1.109 331 F CB 1.442 40.500 39.000 0.097 0.000 1.262 331 F HN 0.292 nan 8.300 nan 0.000 0.534 332 G N 0.355 109.289 108.800 0.223 0.000 2.488 332 G HA2 0.532 4.494 3.960 0.003 0.000 0.318 332 G HA3 0.532 4.494 3.960 0.003 0.000 0.318 332 G C -1.581 173.428 174.900 0.182 0.000 1.188 332 G CA -0.600 44.551 45.100 0.085 0.000 0.944 332 G HN 0.441 nan 8.290 nan 0.000 0.495 333 V N 0.460 120.299 119.914 -0.126 0.000 2.427 333 V HA 0.565 4.686 4.120 0.003 0.000 0.286 333 V C -0.900 175.053 176.094 -0.236 0.000 1.034 333 V CA -0.361 61.835 62.300 -0.174 0.000 0.893 333 V CB 0.695 32.145 31.823 -0.622 0.000 0.982 333 V HN 0.472 nan 8.190 nan 0.000 0.452 334 F N 2.290 122.202 119.950 -0.063 0.000 2.565 334 F HA 0.549 5.078 4.527 0.002 0.000 0.313 334 F C 0.051 175.864 175.800 0.022 0.000 1.091 334 F CA -0.789 57.202 58.000 -0.015 0.000 0.915 334 F CB 2.087 41.108 39.000 0.036 0.000 1.208 334 F HN 0.467 nan 8.300 nan 0.000 0.453 335 Q N 3.497 123.377 119.800 0.132 0.000 2.314 335 Q HA 0.202 4.544 4.340 0.003 0.000 0.259 335 Q C -1.164 174.759 176.000 -0.128 0.000 0.951 335 Q CA -0.497 55.340 55.803 0.056 0.000 0.909 335 Q CB 1.196 29.956 28.738 0.037 0.000 1.236 335 Q HN 0.736 nan 8.270 nan 0.000 0.444 336 W N 4.069 125.212 121.300 -0.262 0.000 2.215 336 W HA 0.286 4.948 4.660 0.002 0.000 0.342 336 W C -0.797 175.399 176.519 -0.539 0.000 1.237 336 W CA -0.036 57.103 57.345 -0.342 0.000 1.283 336 W CB 1.059 30.446 29.460 -0.123 0.000 1.131 336 W HN 0.835 nan 8.180 nan 0.000 0.606 337 H N 0.821 119.869 119.070 -0.037 0.000 2.747 337 H HA 0.318 4.875 4.556 0.003 0.000 0.371 337 H C 0.812 176.198 175.328 0.097 0.000 1.161 337 H CA -0.255 55.800 56.048 0.012 0.000 1.167 337 H CB 2.072 31.767 29.762 -0.111 0.000 1.732 337 H HN 0.417 nan 8.280 nan 0.000 0.544 338 A N 1.049 124.010 122.820 0.235 0.000 2.186 338 A HA -0.191 4.130 4.320 0.003 0.000 0.219 338 A C 1.387 179.048 177.584 0.128 0.000 1.159 338 A CA 1.878 54.015 52.037 0.166 0.000 0.680 338 A CB -0.473 18.595 19.000 0.112 0.000 0.787 338 A HN 0.830 nan 8.150 nan 0.000 0.467 339 D N -2.966 117.496 120.400 0.103 0.000 2.360 339 D HA 0.276 4.917 4.640 0.003 0.000 0.210 339 D C 1.169 177.490 176.300 0.035 0.000 1.047 339 D CA 0.950 54.980 54.000 0.049 0.000 0.854 339 D CB -0.421 40.385 40.800 0.011 0.000 0.936 339 D HN 0.744 nan 8.370 nan 0.000 0.514 340 G N 0.105 108.921 108.800 0.026 0.000 2.159 340 G HA2 -0.230 3.732 3.960 0.003 0.000 0.227 340 G HA3 -0.230 3.732 3.960 0.003 0.000 0.227 340 G C 0.329 175.018 174.900 -0.351 0.000 0.986 340 G CA 0.335 45.440 45.100 0.008 0.000 0.651 340 G HN 0.827 nan 8.290 nan 0.000 0.523 341 S N -0.886 114.607 115.700 -0.346 0.000 2.693 341 S HA 0.818 5.289 4.470 0.003 0.000 0.276 341 S C -0.020 174.251 174.600 -0.550 0.000 1.192 341 S CA 0.352 58.350 58.200 -0.336 0.000 0.994 341 S CB 2.281 65.419 63.200 -0.103 0.000 1.012 341 S HN 0.850 nan 8.310 nan 0.000 0.550 342 S N 0.771 116.257 115.700 -0.358 0.000 2.733 342 S HA 0.519 4.991 4.470 0.003 0.000 0.294 342 S C -0.888 173.740 174.600 0.046 0.000 1.149 342 S CA -0.615 57.411 58.200 -0.291 0.000 1.034 342 S CB 1.420 64.396 63.200 -0.374 0.000 1.015 342 S HN 0.825 nan 8.310 nan 0.000 0.486 343 T N 4.061 118.676 114.554 0.102 0.000 2.882 343 T HA 0.315 4.666 4.350 0.003 0.000 0.287 343 T C 0.165 174.868 174.700 0.005 0.000 0.992 343 T CA -0.583 61.585 62.100 0.114 0.000 1.076 343 T CB 0.769 69.756 68.868 0.199 0.000 0.961 343 T HN 0.280 nan 8.240 nan 0.000 0.490 344 K N 1.710 122.007 120.400 -0.172 0.000 2.355 344 K HA 0.458 4.780 4.320 0.003 0.000 0.270 344 K C -0.129 176.307 176.600 -0.274 0.000 1.003 344 K CA -0.312 55.654 56.287 -0.535 0.000 0.957 344 K CB 0.710 32.798 32.500 -0.687 0.000 0.939 344 K HN 0.737 nan 8.250 nan 0.000 0.482 345 A N 3.415 126.070 122.820 -0.275 0.000 2.282 345 A HA 0.373 4.695 4.320 0.003 0.000 0.319 345 A C -0.152 177.433 177.584 0.002 0.000 1.121 345 A CA -0.647 51.333 52.037 -0.096 0.000 0.836 345 A CB 0.355 19.305 19.000 -0.082 0.000 1.146 345 A HN 0.821 nan 8.150 nan 0.000 0.494 346 K N 0.000 120.473 120.400 0.122 0.000 2.780 346 K HA 0.000 4.322 4.320 0.003 0.000 0.191 346 K CA 0.000 56.373 56.287 0.143 0.000 0.838 346 K CB 0.000 32.566 32.500 0.110 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543