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 2z9s_1_F DATA FIRST_RESID 3 DATA SEQUENCE SGNAKIGHPA PSFKATAVMP DGQFKDISLS DYKGKYVVFF FYPLDFTFVS DATA SEQUENCE PTEIIAFSDR AEEFKKLNCQ VIGASVDSHF CHLAWINTPK KQGGLGPMNI DATA SEQUENCE PLVSDPKRTI AQDYGVLKAD EGISFRGLFI IDDKGILRQI TINDLPVGRS DATA SEQUENCE VDEILRLVQA FQFTDKHGEV CPAGWKPGSD TIKPDVNKSK EYFSKQK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.631 174.600 0.052 0.000 1.055 3 S CA 0.000 58.250 58.200 0.083 0.000 1.107 3 S CB 0.000 63.231 63.200 0.051 0.000 0.593 4 G N 2.974 111.794 108.800 0.033 0.000 2.793 4 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.334 4 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.334 4 G C 0.443 175.326 174.900 -0.028 0.000 1.186 4 G CA 1.570 46.672 45.100 0.004 0.000 0.960 4 G HN 0.518 nan 8.290 nan 0.000 0.562 5 N N 0.750 119.402 118.700 -0.080 0.000 2.118 5 N HA 0.537 5.277 4.740 -0.000 0.000 0.226 5 N C 0.228 175.649 175.510 -0.147 0.000 1.305 5 N CA 0.879 53.874 53.050 -0.092 0.000 0.890 5 N CB 0.896 39.328 38.487 -0.092 0.000 1.118 5 N HN 0.897 nan 8.380 nan 0.000 0.511 6 A N 0.971 123.665 122.820 -0.211 0.000 2.260 6 A HA 0.464 4.784 4.320 -0.000 0.000 0.312 6 A C -0.366 177.173 177.584 -0.074 0.000 1.321 6 A CA -0.200 51.686 52.037 -0.252 0.000 0.928 6 A CB 0.175 18.880 19.000 -0.491 0.000 1.158 6 A HN 0.074 nan 8.150 nan 0.000 0.542 7 K N 3.152 123.527 120.400 -0.042 0.000 2.244 7 K HA 0.377 4.697 4.320 -0.000 0.000 0.260 7 K C -0.277 176.289 176.600 -0.056 0.000 0.951 7 K CA -0.751 55.511 56.287 -0.043 0.000 0.826 7 K CB 2.307 34.765 32.500 -0.069 0.000 1.108 7 K HN 0.715 nan 8.250 nan 0.000 0.433 8 I N 1.752 122.297 120.570 -0.042 0.000 2.648 8 I HA 0.073 4.243 4.170 -0.000 0.000 0.284 8 I C 0.775 176.829 176.117 -0.105 0.000 1.153 8 I CA 1.715 62.995 61.300 -0.033 0.000 1.426 8 I CB -0.023 37.983 38.000 0.009 0.000 1.381 8 I HN 1.011 nan 8.210 nan 0.000 0.571 9 G N 6.216 114.982 108.800 -0.058 0.000 2.213 9 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.226 9 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.226 9 G C 0.223 175.177 174.900 0.089 0.000 0.992 9 G CA 0.149 45.225 45.100 -0.040 0.000 0.632 9 G HN 0.832 nan 8.290 nan 0.000 0.511 10 H N 0.544 119.595 119.070 -0.030 0.000 2.710 10 H HA 0.454 5.009 4.556 -0.000 0.000 0.361 10 H C -2.525 172.767 175.328 -0.060 0.000 1.175 10 H CA -2.565 53.458 56.048 -0.042 0.000 1.206 10 H CB 2.130 31.866 29.762 -0.044 0.000 1.750 10 H HN 0.012 nan 8.280 nan 0.000 0.553 11 P HA -0.038 nan 4.420 nan 0.000 0.261 11 P C -0.979 176.296 177.300 -0.042 0.000 1.183 11 P CA 0.160 63.243 63.100 -0.028 0.000 0.761 11 P CB 0.357 32.018 31.700 -0.065 0.000 0.785 12 A N 6.324 129.112 122.820 -0.054 0.000 2.477 12 A HA 0.333 4.653 4.320 -0.000 0.000 0.246 12 A C -1.965 175.552 177.584 -0.113 0.000 1.078 12 A CA -1.230 50.755 52.037 -0.086 0.000 0.770 12 A CB -1.078 17.934 19.000 0.019 0.000 1.011 12 A HN 0.421 nan 8.150 nan 0.000 0.494 13 P HA 0.015 nan 4.420 nan 0.000 0.258 13 P C 0.337 177.680 177.300 0.072 0.000 1.172 13 P CA 0.521 63.532 63.100 -0.149 0.000 0.762 13 P CB 0.327 31.809 31.700 -0.363 0.000 0.764 14 S N 3.700 119.402 115.700 0.004 0.000 2.626 14 S HA 0.705 5.175 4.470 -0.000 0.000 0.257 14 S C -0.132 174.515 174.600 0.078 0.000 1.288 14 S CA -0.182 57.968 58.200 -0.083 0.000 0.980 14 S CB 0.014 63.146 63.200 -0.114 0.000 0.975 14 S HN 0.475 nan 8.310 nan 0.000 0.577 15 F N -3.363 116.567 119.950 -0.033 0.000 2.804 15 F HA 0.638 5.165 4.527 -0.000 0.000 0.320 15 F C -1.417 174.346 175.800 -0.061 0.000 1.135 15 F CA -1.170 56.809 58.000 -0.036 0.000 0.947 15 F CB 1.068 40.048 39.000 -0.032 0.000 1.260 15 F HN 0.766 nan 8.300 nan 0.000 0.447 16 K N 2.427 122.999 120.400 0.287 0.000 2.613 16 K HA 0.860 5.180 4.320 -0.000 0.000 0.248 16 K C -1.677 175.016 176.600 0.156 0.000 0.959 16 K CA -0.389 56.000 56.287 0.170 0.000 0.855 16 K CB 1.597 34.126 32.500 0.049 0.000 1.143 16 K HN 1.249 nan 8.250 nan 0.000 0.437 17 A N 2.338 125.251 122.820 0.155 0.000 2.485 17 A HA 0.664 4.984 4.320 -0.000 0.000 0.292 17 A C -0.839 176.727 177.584 -0.031 0.000 1.147 17 A CA -0.622 51.427 52.037 0.021 0.000 0.750 17 A CB 1.665 20.639 19.000 -0.043 0.000 1.331 17 A HN 0.523 nan 8.150 nan 0.000 0.419 18 T N 1.069 115.542 114.554 -0.135 0.000 2.806 18 T HA 0.630 4.980 4.350 -0.000 0.000 0.290 18 T C 0.162 174.762 174.700 -0.167 0.000 0.966 18 T CA 0.552 62.520 62.100 -0.221 0.000 1.060 18 T CB 1.039 69.594 68.868 -0.523 0.000 0.927 18 T HN 1.228 nan 8.240 nan 0.000 0.485 19 A N 2.635 125.427 122.820 -0.048 0.000 2.483 19 A HA 0.831 5.151 4.320 -0.000 0.000 0.286 19 A C -0.961 176.727 177.584 0.174 0.000 1.207 19 A CA -0.688 51.385 52.037 0.060 0.000 0.764 19 A CB 1.339 20.382 19.000 0.071 0.000 1.341 19 A HN 0.595 nan 8.150 nan 0.000 0.428 20 V N 2.629 122.672 119.914 0.215 0.000 2.294 20 V HA 0.269 4.389 4.120 -0.000 0.000 0.272 20 V C -0.051 176.130 176.094 0.146 0.000 1.027 20 V CA -0.549 61.914 62.300 0.272 0.000 0.823 20 V CB 0.651 32.645 31.823 0.286 0.000 1.030 20 V HN 0.809 nan 8.190 nan 0.000 0.457 21 M N 5.894 125.568 119.600 0.123 0.000 2.184 21 M HA 0.212 4.692 4.480 -0.000 0.000 0.296 21 M C -1.386 174.946 176.300 0.054 0.000 1.165 21 M CA -2.352 52.994 55.300 0.077 0.000 1.175 21 M CB -0.463 32.175 32.600 0.063 0.000 1.392 21 M HN 0.187 nan 8.290 nan 0.000 0.457 22 P HA -0.038 nan 4.420 nan 0.000 0.251 22 P C -0.152 177.161 177.300 0.021 0.000 1.251 22 P CA 0.909 64.026 63.100 0.028 0.000 0.763 22 P CB -0.173 31.547 31.700 0.033 0.000 1.067 23 D N -2.236 118.176 120.400 0.019 0.000 2.636 23 D HA 0.211 4.851 4.640 -0.000 0.000 0.270 23 D C 0.639 176.933 176.300 -0.010 0.000 1.430 23 D CA -0.358 53.646 54.000 0.006 0.000 0.796 23 D CB -0.170 40.633 40.800 0.005 0.000 1.117 23 D HN 0.071 nan 8.370 nan 0.000 0.480 24 G N 0.853 109.651 108.800 -0.003 0.000 2.855 24 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.352 24 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.352 24 G C -0.540 174.296 174.900 -0.107 0.000 1.415 24 G CA -0.076 45.000 45.100 -0.041 0.000 0.871 24 G HN 0.555 nan 8.290 nan 0.000 0.543 25 Q N -2.387 117.229 119.800 -0.306 0.000 3.241 25 Q HA -0.143 4.196 4.340 -0.000 0.000 0.025 25 Q C -1.034 174.813 176.000 -0.254 0.000 1.713 25 Q CA 1.089 56.643 55.803 -0.415 0.000 0.238 25 Q CB -0.442 28.193 28.738 -0.172 0.000 0.597 25 Q HN 1.078 nan 8.270 nan 0.000 0.322 26 F N 2.231 122.203 119.950 0.037 0.000 2.308 26 F HA 0.436 4.963 4.527 0.000 0.000 0.370 26 F C 0.630 176.414 175.800 -0.026 0.000 1.100 26 F CA -0.478 57.522 58.000 -0.001 0.000 1.108 26 F CB 0.893 39.879 39.000 -0.024 0.000 1.293 26 F HN 0.194 nan 8.300 nan 0.000 0.478 27 K N 1.291 121.779 120.400 0.147 0.000 2.095 27 K HA 0.355 4.675 4.320 -0.000 0.000 0.252 27 K C -1.048 175.581 176.600 0.048 0.000 0.977 27 K CA -0.707 55.626 56.287 0.076 0.000 0.900 27 K CB 1.009 33.543 32.500 0.056 0.000 1.060 27 K HN 0.354 nan 8.250 nan 0.000 0.449 28 D N 2.839 123.253 120.400 0.022 0.000 2.380 28 D HA 0.233 4.873 4.640 -0.000 0.000 0.230 28 D C -0.556 175.762 176.300 0.030 0.000 1.154 28 D CA -0.266 53.739 54.000 0.008 0.000 0.859 28 D CB 0.439 41.233 40.800 -0.008 0.000 1.045 28 D HN 0.266 nan 8.370 nan 0.000 0.495 29 I N 1.351 121.962 120.570 0.069 0.000 2.532 29 I HA 0.279 4.449 4.170 -0.000 0.000 0.292 29 I C 0.426 176.616 176.117 0.122 0.000 1.014 29 I CA -0.228 61.146 61.300 0.124 0.000 1.340 29 I CB 1.248 39.364 38.000 0.193 0.000 1.422 29 I HN 0.117 nan 8.210 nan 0.000 0.528 30 S N 4.670 120.410 115.700 0.067 0.000 2.547 30 S HA 0.299 4.769 4.470 -0.000 0.000 0.281 30 S C 0.570 175.054 174.600 -0.194 0.000 1.118 30 S CA -0.561 57.565 58.200 -0.123 0.000 0.947 30 S CB 1.723 64.843 63.200 -0.134 0.000 1.053 30 S HN 0.593 nan 8.310 nan 0.000 0.482 31 L N 3.939 124.699 121.223 -0.772 0.000 2.043 31 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 31 L C 2.352 179.122 176.870 -0.168 0.000 1.075 31 L CA 2.727 57.201 54.840 -0.610 0.000 0.752 31 L CB -1.265 40.154 42.059 -1.068 0.000 0.891 31 L HN 0.876 nan 8.230 nan 0.000 0.432 32 S N -1.176 114.376 115.700 -0.246 0.000 2.402 32 S HA -0.220 4.250 4.470 -0.000 0.000 0.233 32 S C 1.555 176.067 174.600 -0.147 0.000 1.030 32 S CA 1.268 59.371 58.200 -0.161 0.000 1.003 32 S CB -1.003 62.099 63.200 -0.162 0.000 0.813 32 S HN 0.596 nan 8.310 nan 0.000 0.477 33 D N 0.514 120.787 120.400 -0.213 0.000 2.351 33 D HA -0.036 4.604 4.640 -0.000 0.000 0.216 33 D C 0.508 176.437 176.300 -0.618 0.000 0.968 33 D CA 0.886 54.629 54.000 -0.428 0.000 0.899 33 D CB -0.351 40.093 40.800 -0.593 0.000 0.907 33 D HN 0.707 nan 8.370 nan 0.000 0.514 34 Y N 0.076 120.313 120.300 -0.105 0.000 2.531 34 Y HA 0.217 4.767 4.550 -0.000 0.000 0.249 34 Y C 0.534 176.397 175.900 -0.062 0.000 1.168 34 Y CA -0.531 57.528 58.100 -0.069 0.000 1.226 34 Y CB 0.294 38.712 38.460 -0.070 0.000 1.177 34 Y HN -0.333 nan 8.280 nan 0.000 0.527 35 K N 1.534 121.937 120.400 0.005 0.000 2.315 35 K HA 0.207 4.527 4.320 -0.000 0.000 0.281 35 K C 0.804 177.404 176.600 0.000 0.000 1.086 35 K CA 1.015 57.295 56.287 -0.012 0.000 1.042 35 K CB -0.307 32.165 32.500 -0.047 0.000 0.949 35 K HN 0.632 nan 8.250 nan 0.000 0.450 36 G N 2.912 111.731 108.800 0.031 0.000 3.246 36 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.218 36 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.218 36 G C -0.342 174.616 174.900 0.097 0.000 0.978 36 G CA -0.565 44.562 45.100 0.046 0.000 0.825 36 G HN 0.435 nan 8.290 nan 0.000 0.546 37 K N 0.101 120.577 120.400 0.128 0.000 2.328 37 K HA 0.649 4.969 4.320 -0.000 0.000 0.246 37 K C -0.957 175.774 176.600 0.219 0.000 0.955 37 K CA -0.969 55.434 56.287 0.194 0.000 0.817 37 K CB 2.029 34.652 32.500 0.206 0.000 1.208 37 K HN 0.017 nan 8.250 nan 0.000 0.432 38 Y N 0.576 120.932 120.300 0.094 0.000 2.330 38 Y HA 0.187 4.738 4.550 0.000 0.000 0.341 38 Y C 0.151 176.098 175.900 0.078 0.000 1.278 38 Y CA 0.082 58.236 58.100 0.090 0.000 1.453 38 Y CB 0.926 39.457 38.460 0.119 0.000 1.342 38 Y HN 0.135 nan 8.280 nan 0.000 0.590 39 V N 2.186 122.193 119.914 0.154 0.000 2.655 39 V HA 0.225 4.345 4.120 -0.000 0.000 0.301 39 V C -1.227 174.935 176.094 0.114 0.000 1.082 39 V CA -1.061 61.282 62.300 0.072 0.000 0.899 39 V CB 1.711 33.507 31.823 -0.044 0.000 1.014 39 V HN 0.400 nan 8.190 nan 0.000 0.429 40 V N 5.612 125.570 119.914 0.073 0.000 2.270 40 V HA 0.339 4.459 4.120 -0.000 0.000 0.263 40 V C -0.415 175.728 176.094 0.082 0.000 1.066 40 V CA -0.267 62.073 62.300 0.066 0.000 0.857 40 V CB 0.668 32.439 31.823 -0.087 0.000 1.099 40 V HN 0.681 nan 8.190 nan 0.000 0.476 41 F N 8.114 128.061 119.950 -0.004 0.000 2.390 41 F HA 0.667 5.193 4.527 -0.000 0.000 0.361 41 F C -0.360 175.440 175.800 0.001 0.000 1.124 41 F CA -1.961 55.980 58.000 -0.098 0.000 1.149 41 F CB 0.535 39.479 39.000 -0.093 0.000 1.160 41 F HN 0.436 nan 8.300 nan 0.000 0.501 42 F N 5.167 124.743 119.950 -0.624 0.000 2.563 42 F HA 0.770 5.297 4.527 -0.000 0.000 0.316 42 F C -1.927 173.464 175.800 -0.681 0.000 1.076 42 F CA -1.747 55.937 58.000 -0.527 0.000 0.921 42 F CB 0.829 39.607 39.000 -0.369 0.000 1.209 42 F HN 0.180 nan 8.300 nan 0.000 0.462 43 F N 2.399 122.178 119.950 -0.286 0.000 2.440 43 F HA 0.635 5.162 4.527 0.000 0.000 0.328 43 F C -0.557 175.299 175.800 0.093 0.000 1.070 43 F CA -0.776 57.044 58.000 -0.300 0.000 1.011 43 F CB 1.719 40.592 39.000 -0.211 0.000 1.226 43 F HN 0.619 nan 8.300 nan 0.000 0.491 44 Y N 0.312 120.713 120.300 0.167 0.000 2.534 44 Y HA 0.616 5.166 4.550 0.000 0.000 0.345 44 Y C -2.827 173.134 175.900 0.102 0.000 1.031 44 Y CA -2.992 55.222 58.100 0.190 0.000 1.022 44 Y CB 0.591 39.202 38.460 0.251 0.000 1.292 44 Y HN 0.247 nan 8.280 nan 0.000 0.459 45 P HA -0.148 nan 4.420 nan 0.000 0.215 45 P C -0.468 176.762 177.300 -0.116 0.000 0.941 45 P CA 1.267 64.348 63.100 -0.032 0.000 0.989 45 P CB 0.298 32.011 31.700 0.023 0.000 0.613 46 L N -1.667 119.527 121.223 -0.047 0.000 2.319 46 L HA 0.371 4.711 4.340 -0.000 0.000 0.267 46 L C 0.051 176.842 176.870 -0.132 0.000 1.011 46 L CA -1.095 53.679 54.840 -0.109 0.000 0.818 46 L CB 1.267 43.242 42.059 -0.139 0.000 1.316 46 L HN -0.072 nan 8.230 nan 0.000 0.432 47 D N 0.542 120.775 120.400 -0.278 0.000 2.339 47 D HA 0.290 4.930 4.640 -0.000 0.000 0.245 47 D C -0.140 175.555 176.300 -1.007 0.000 1.115 47 D CA 0.306 53.750 54.000 -0.927 0.000 0.917 47 D CB 0.562 40.964 40.800 -0.664 0.000 1.192 47 D HN 0.333 nan 8.370 nan 0.000 0.428 48 F N -1.409 117.478 119.950 -1.771 0.000 3.058 48 F HA -0.263 4.264 4.527 -0.000 0.000 0.295 48 F C 1.123 176.620 175.800 -0.504 0.000 0.875 48 F CA 0.810 58.319 58.000 -0.818 0.000 1.150 48 F CB -2.329 36.354 39.000 -0.529 0.000 1.175 48 F HN 0.350 nan 8.300 nan 0.000 0.599 49 T N -3.823 110.481 114.554 -0.416 0.000 2.769 49 T HA 0.776 5.126 4.350 -0.000 0.000 0.258 49 T C 0.868 175.166 174.700 -0.671 0.000 1.008 49 T CA 0.184 61.792 62.100 -0.820 0.000 1.021 49 T CB 0.912 69.452 68.868 -0.547 0.000 1.788 49 T HN -0.135 nan 8.240 nan 0.000 0.577 50 F N -0.685 119.358 119.950 0.154 0.000 2.534 50 F HA 0.361 4.888 4.527 -0.000 0.000 0.274 50 F C 2.683 178.566 175.800 0.138 0.000 0.917 50 F CA -0.246 57.843 58.000 0.147 0.000 1.145 50 F CB -1.182 37.882 39.000 0.106 0.000 1.145 50 F HN 0.242 nan 8.300 nan 0.000 0.746 51 V N 0.217 120.302 119.914 0.284 0.000 2.332 51 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 51 V C 2.323 178.514 176.094 0.162 0.000 1.055 51 V CA 2.163 64.579 62.300 0.193 0.000 1.038 51 V CB -1.114 30.810 31.823 0.168 0.000 0.651 51 V HN 0.341 nan 8.190 nan 0.000 0.450 52 S N 0.729 116.540 115.700 0.184 0.000 2.404 52 S HA -0.188 4.282 4.470 -0.000 0.000 0.230 52 S C 0.279 174.945 174.600 0.110 0.000 1.046 52 S CA 2.314 60.626 58.200 0.186 0.000 1.135 52 S CB -1.779 61.590 63.200 0.281 0.000 1.056 52 S HN 0.592 nan 8.310 nan 0.000 0.426 53 P HA -0.185 nan 4.420 nan 0.000 0.217 53 P C 1.724 178.992 177.300 -0.053 0.000 1.151 53 P CA 2.157 65.232 63.100 -0.041 0.000 0.849 53 P CB -0.677 31.061 31.700 0.063 0.000 0.787 54 T N -0.870 113.701 114.554 0.028 0.000 2.746 54 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 54 T C 1.894 176.573 174.700 -0.034 0.000 1.039 54 T CA 1.534 63.635 62.100 0.002 0.000 1.142 54 T CB -0.952 67.937 68.868 0.035 0.000 0.866 54 T HN 0.382 nan 8.240 nan 0.000 0.444 55 E N 0.740 120.931 120.200 -0.015 0.000 2.170 55 E HA 0.048 4.398 4.350 -0.000 0.000 0.191 55 E C 2.348 178.939 176.600 -0.015 0.000 0.981 55 E CA 0.461 56.832 56.400 -0.048 0.000 0.830 55 E CB -0.393 29.299 29.700 -0.012 0.000 0.775 55 E HN 0.510 nan 8.360 nan 0.000 0.470 56 I N 1.539 122.102 120.570 -0.012 0.000 2.617 56 I HA -0.088 4.082 4.170 -0.000 0.000 0.256 56 I C 1.845 177.952 176.117 -0.015 0.000 1.167 56 I CA 0.867 62.190 61.300 0.038 0.000 1.469 56 I CB -0.206 37.739 38.000 -0.092 0.000 1.098 56 I HN 0.155 nan 8.210 nan 0.000 0.436 57 I N 1.434 121.948 120.570 -0.092 0.000 2.277 57 I HA -0.166 4.004 4.170 -0.000 0.000 0.243 57 I C 2.837 178.922 176.117 -0.054 0.000 1.094 57 I CA 1.076 62.319 61.300 -0.095 0.000 1.393 57 I CB -0.555 37.374 38.000 -0.118 0.000 1.078 57 I HN 0.199 nan 8.210 nan 0.000 0.417 58 A N 0.934 123.702 122.820 -0.088 0.000 1.958 58 A HA -0.255 4.065 4.320 -0.000 0.000 0.221 58 A C 2.073 179.565 177.584 -0.154 0.000 1.178 58 A CA 1.840 53.788 52.037 -0.148 0.000 0.642 58 A CB -0.928 17.928 19.000 -0.241 0.000 0.816 58 A HN 0.332 nan 8.150 nan 0.000 0.453 59 F N -0.351 119.538 119.950 -0.102 0.000 2.098 59 F HA -0.079 4.448 4.527 0.000 0.000 0.294 59 F C 2.988 178.777 175.800 -0.019 0.000 1.107 59 F CA 1.475 59.422 58.000 -0.089 0.000 1.234 59 F CB -0.743 38.115 39.000 -0.236 0.000 1.002 59 F HN 0.246 nan 8.300 nan 0.000 0.472 60 S N 0.041 115.838 115.700 0.162 0.000 2.365 60 S HA -0.239 4.231 4.470 -0.000 0.000 0.225 60 S C 1.838 176.485 174.600 0.078 0.000 1.039 60 S CA 2.084 60.339 58.200 0.091 0.000 1.033 60 S CB -0.521 62.692 63.200 0.021 0.000 0.887 60 S HN 0.317 nan 8.310 nan 0.000 0.447 61 D N 0.823 121.250 120.400 0.046 0.000 2.104 61 D HA -0.079 4.561 4.640 -0.000 0.000 0.194 61 D C 2.053 178.391 176.300 0.063 0.000 0.994 61 D CA 1.193 55.212 54.000 0.031 0.000 0.830 61 D CB -0.322 40.476 40.800 -0.003 0.000 0.959 61 D HN 0.480 nan 8.370 nan 0.000 0.452 62 R N 0.494 121.052 120.500 0.097 0.000 2.313 62 R HA 0.296 4.635 4.340 -0.000 0.000 0.199 62 R C 1.952 178.419 176.300 0.278 0.000 0.958 62 R CA 0.379 56.565 56.100 0.142 0.000 1.047 62 R CB 0.033 30.409 30.300 0.126 0.000 0.955 62 R HN 0.057 nan 8.270 nan 0.000 0.481 63 A N 1.726 124.707 122.820 0.267 0.000 1.985 63 A HA -0.332 3.988 4.320 -0.000 0.000 0.223 63 A C 2.045 179.787 177.584 0.265 0.000 1.189 63 A CA 2.093 54.303 52.037 0.289 0.000 0.658 63 A CB -0.325 18.773 19.000 0.163 0.000 0.820 63 A HN 0.293 nan 8.150 nan 0.000 0.464 64 E N 0.063 120.361 120.200 0.165 0.000 2.051 64 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 64 E C 1.910 178.568 176.600 0.096 0.000 0.991 64 E CA 1.790 58.257 56.400 0.112 0.000 0.799 64 E CB -0.340 29.399 29.700 0.064 0.000 0.748 64 E HN 0.735 nan 8.360 nan 0.000 0.449 65 E N -0.823 119.408 120.200 0.053 0.000 2.097 65 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 65 E C 1.993 178.520 176.600 -0.121 0.000 1.000 65 E CA 1.338 57.692 56.400 -0.077 0.000 0.804 65 E CB -0.341 29.244 29.700 -0.192 0.000 0.740 65 E HN 0.339 nan 8.360 nan 0.000 0.454 66 F N 1.072 121.069 119.950 0.079 0.000 2.206 66 F HA -0.078 4.449 4.527 0.000 0.000 0.298 66 F C 2.452 178.301 175.800 0.082 0.000 1.090 66 F CA 0.954 59.012 58.000 0.097 0.000 1.323 66 F CB -0.082 38.999 39.000 0.135 0.000 1.028 66 F HN -0.135 nan 8.300 nan 0.000 0.492 67 K N 1.071 121.616 120.400 0.241 0.000 2.097 67 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 67 K C 1.558 178.222 176.600 0.106 0.000 1.049 67 K CA 1.305 57.689 56.287 0.162 0.000 0.933 67 K CB -0.099 32.479 32.500 0.130 0.000 0.717 67 K HN 0.136 nan 8.250 nan 0.000 0.442 68 K N 0.399 120.841 120.400 0.070 0.000 2.574 68 K HA -0.020 4.300 4.320 -0.000 0.000 0.193 68 K C 0.569 177.187 176.600 0.031 0.000 1.035 68 K CA 0.423 56.733 56.287 0.038 0.000 0.982 68 K CB 0.155 32.662 32.500 0.012 0.000 0.795 68 K HN 0.240 nan 8.250 nan 0.000 0.491 69 L N 0.161 121.415 121.223 0.053 0.000 3.168 69 L HA 0.125 4.465 4.340 -0.000 0.000 0.277 69 L C 0.157 177.065 176.870 0.064 0.000 1.245 69 L CA -0.297 54.562 54.840 0.033 0.000 1.035 69 L CB -0.259 41.809 42.059 0.015 0.000 1.399 69 L HN 0.286 nan 8.230 nan 0.000 0.580 70 N N 0.378 119.133 118.700 0.093 0.000 2.710 70 N HA -0.250 4.490 4.740 -0.000 0.000 0.249 70 N C -0.293 175.328 175.510 0.184 0.000 1.059 70 N CA 0.203 53.326 53.050 0.123 0.000 0.720 70 N CB -0.416 38.134 38.487 0.106 0.000 0.983 70 N HN 0.414 nan 8.380 nan 0.000 0.544 71 C N 1.404 120.830 119.300 0.210 0.000 2.379 71 C HA 0.516 4.976 4.460 -0.000 0.000 0.323 71 C C 0.064 175.193 174.990 0.230 0.000 1.262 71 C CA -0.523 58.660 59.018 0.276 0.000 1.581 71 C CB 1.588 29.547 27.740 0.364 0.000 2.221 71 C HN 0.539 nan 8.230 nan 0.000 0.497 72 Q N 4.354 124.248 119.800 0.156 0.000 2.347 72 Q HA 0.630 4.970 4.340 -0.000 0.000 0.262 72 Q C -1.044 174.921 176.000 -0.058 0.000 0.980 72 Q CA -0.254 55.580 55.803 0.051 0.000 0.867 72 Q CB 1.406 30.150 28.738 0.009 0.000 1.242 72 Q HN 0.686 nan 8.270 nan 0.000 0.453 73 V N 5.767 125.623 119.914 -0.096 0.000 2.686 73 V HA 0.504 4.624 4.120 -0.000 0.000 0.295 73 V C 0.079 176.086 176.094 -0.146 0.000 1.057 73 V CA -0.345 61.837 62.300 -0.197 0.000 1.012 73 V CB 1.158 32.779 31.823 -0.336 0.000 1.006 73 V HN 0.797 nan 8.190 nan 0.000 0.477 74 I N 2.611 123.110 120.570 -0.119 0.000 2.627 74 I HA 0.490 4.660 4.170 -0.000 0.000 0.288 74 I C 0.296 176.220 176.117 -0.323 0.000 1.202 74 I CA -0.308 60.919 61.300 -0.122 0.000 1.050 74 I CB 2.007 39.969 38.000 -0.064 0.000 1.264 74 I HN 0.735 nan 8.210 nan 0.000 0.429 75 G N 3.918 112.397 108.800 -0.535 0.000 2.491 75 G HA2 0.909 4.869 3.960 -0.000 0.000 0.327 75 G HA3 0.909 4.869 3.960 -0.000 0.000 0.327 75 G C -1.083 173.407 174.900 -0.683 0.000 1.189 75 G CA -0.506 43.882 45.100 -1.186 0.000 0.956 75 G HN 0.866 nan 8.290 nan 0.000 0.491 76 A N -0.457 121.921 122.820 -0.738 0.000 2.594 76 A HA 0.825 5.145 4.320 -0.000 0.000 0.296 76 A C -0.308 176.926 177.584 -0.582 0.000 1.056 76 A CA 0.203 51.928 52.037 -0.520 0.000 0.693 76 A CB 1.203 19.775 19.000 -0.714 0.000 1.278 76 A HN 2.201 nan 8.150 nan 0.000 0.408 77 S N -0.521 114.956 115.700 -0.373 0.000 2.688 77 S HA 0.616 5.086 4.470 -0.000 0.000 0.275 77 S C 0.583 175.066 174.600 -0.196 0.000 1.175 77 S CA 0.110 58.029 58.200 -0.469 0.000 0.818 77 S CB 0.802 63.473 63.200 -0.881 0.000 1.157 77 S HN 2.097 nan 8.310 nan 0.000 0.482 78 V N -1.396 118.402 119.914 -0.193 0.000 3.573 78 V HA 0.271 4.391 4.120 -0.000 0.000 0.270 78 V C 0.124 176.120 176.094 -0.164 0.000 1.221 78 V CA 0.391 62.603 62.300 -0.146 0.000 1.163 78 V CB -1.201 30.544 31.823 -0.131 0.000 0.847 78 V HN 0.714 nan 8.190 nan 0.000 0.468 79 D N 2.569 122.849 120.400 -0.201 0.000 2.362 79 D HA 0.231 4.871 4.640 -0.000 0.000 0.242 79 D C 0.693 176.760 176.300 -0.389 0.000 1.132 79 D CA 0.852 54.708 54.000 -0.239 0.000 0.907 79 D CB 1.659 42.353 40.800 -0.177 0.000 1.195 79 D HN 0.618 nan 8.370 nan 0.000 0.429 80 S N 0.198 115.742 115.700 -0.259 0.000 2.589 80 S HA -0.000 4.470 4.470 -0.000 0.000 0.265 80 S C 1.266 175.642 174.600 -0.374 0.000 1.342 80 S CA -0.199 57.863 58.200 -0.229 0.000 1.005 80 S CB 0.316 63.450 63.200 -0.112 0.000 0.909 80 S HN 0.604 nan 8.310 nan 0.000 0.555 81 H N -0.056 118.706 119.070 -0.513 0.000 2.421 81 H HA 0.010 4.566 4.556 -0.000 0.000 0.298 81 H C 1.128 176.273 175.328 -0.305 0.000 1.087 81 H CA 1.186 56.942 56.048 -0.488 0.000 1.330 81 H CB -0.495 28.778 29.762 -0.815 0.000 1.388 81 H HN 0.521 nan 8.280 nan 0.000 0.526 82 F N 1.067 120.692 119.950 -0.540 0.000 2.171 82 F HA -0.182 4.345 4.527 -0.000 0.000 0.300 82 F C 2.834 178.642 175.800 0.013 0.000 1.090 82 F CA 0.917 58.778 58.000 -0.232 0.000 1.293 82 F CB -0.932 37.896 39.000 -0.287 0.000 1.013 82 F HN 0.458 nan 8.300 nan 0.000 0.486 83 C N -0.584 118.817 119.300 0.169 0.000 2.446 83 C HA -0.129 4.331 4.460 -0.000 0.000 0.279 83 C C 2.927 178.114 174.990 0.328 0.000 1.366 83 C CA 0.788 59.947 59.018 0.234 0.000 1.763 83 C CB -1.252 26.565 27.740 0.128 0.000 1.929 83 C HN 0.383 nan 8.230 nan 0.000 0.509 84 H N 0.153 119.331 119.070 0.181 0.000 2.326 84 H HA -0.011 4.545 4.556 -0.000 0.000 0.301 84 H C 2.013 177.492 175.328 0.252 0.000 1.081 84 H CA 1.930 58.111 56.048 0.223 0.000 1.334 84 H CB -0.769 29.100 29.762 0.178 0.000 1.385 84 H HN 0.439 nan 8.280 nan 0.000 0.504 85 L N 0.701 122.168 121.223 0.406 0.000 1.989 85 L HA -0.107 4.233 4.340 -0.000 0.000 0.211 85 L C 2.455 179.513 176.870 0.313 0.000 1.071 85 L CA 1.961 57.013 54.840 0.353 0.000 0.749 85 L CB -1.107 41.217 42.059 0.442 0.000 0.890 85 L HN 0.232 nan 8.230 nan 0.000 0.431 86 A N -1.601 121.432 122.820 0.355 0.000 1.948 86 A HA -0.293 4.027 4.320 -0.000 0.000 0.220 86 A C 2.137 180.009 177.584 0.481 0.000 1.177 86 A CA 1.885 54.149 52.037 0.379 0.000 0.636 86 A CB -1.365 17.874 19.000 0.397 0.000 0.815 86 A HN 0.731 nan 8.150 nan 0.000 0.449 87 W N 0.745 122.137 121.300 0.154 0.000 2.409 87 W HA -0.092 4.568 4.660 0.000 0.000 0.299 87 W C 1.857 178.342 176.519 -0.056 0.000 1.203 87 W CA 1.192 58.435 57.345 -0.169 0.000 1.298 87 W CB -0.585 28.496 29.460 -0.632 0.000 1.127 87 W HN 0.451 nan 8.180 nan 0.000 0.528 88 I N 1.007 121.609 120.570 0.053 0.000 2.394 88 I HA -0.237 3.933 4.170 -0.000 0.000 0.251 88 I C 1.726 177.838 176.117 -0.008 0.000 1.136 88 I CA 2.030 63.279 61.300 -0.086 0.000 1.425 88 I CB -0.820 37.158 38.000 -0.036 0.000 1.079 88 I HN -0.167 nan 8.210 nan 0.000 0.425 89 N N 0.667 119.422 118.700 0.092 0.000 2.244 89 N HA -0.055 4.685 4.740 -0.000 0.000 0.183 89 N C 0.523 176.093 175.510 0.101 0.000 1.016 89 N CA 1.077 54.184 53.050 0.095 0.000 0.866 89 N CB -0.790 37.775 38.487 0.129 0.000 0.980 89 N HN 0.401 nan 8.380 nan 0.000 0.430 90 T N 3.673 118.324 114.554 0.162 0.000 2.908 90 T HA 0.095 4.445 4.350 -0.000 0.000 0.301 90 T C -2.367 172.384 174.700 0.085 0.000 1.019 90 T CA -0.697 61.516 62.100 0.187 0.000 1.152 90 T CB 0.966 70.063 68.868 0.382 0.000 0.966 90 T HN 0.058 nan 8.240 nan 0.000 0.540 91 P HA 0.127 nan 4.420 nan 0.000 0.269 91 P C 0.832 178.148 177.300 0.027 0.000 1.209 91 P CA -0.331 62.793 63.100 0.040 0.000 0.776 91 P CB 0.648 32.378 31.700 0.050 0.000 0.876 92 K N 1.998 122.392 120.400 -0.009 0.000 2.009 92 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 92 K C 1.577 178.192 176.600 0.025 0.000 1.049 92 K CA 1.844 58.119 56.287 -0.019 0.000 0.929 92 K CB -0.264 32.213 32.500 -0.037 0.000 0.714 92 K HN 0.312 nan 8.250 nan 0.000 0.440 93 K N 0.861 121.278 120.400 0.029 0.000 2.281 93 K HA -0.182 4.138 4.320 -0.000 0.000 0.203 93 K C 1.861 178.501 176.600 0.067 0.000 1.046 93 K CA 1.068 57.380 56.287 0.041 0.000 0.938 93 K CB -0.021 32.499 32.500 0.033 0.000 0.737 93 K HN 0.035 nan 8.250 nan 0.000 0.458 94 Q N -0.947 118.903 119.800 0.084 0.000 2.360 94 Q HA 0.130 4.470 4.340 -0.000 0.000 0.202 94 Q C 0.512 176.622 176.000 0.183 0.000 0.915 94 Q CA 0.776 56.651 55.803 0.121 0.000 0.943 94 Q CB 0.807 29.618 28.738 0.122 0.000 1.064 94 Q HN 0.313 nan 8.270 nan 0.000 0.511 95 G N -1.636 107.269 108.800 0.175 0.000 2.148 95 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.203 95 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.203 95 G C 0.266 175.344 174.900 0.297 0.000 0.993 95 G CA -0.184 45.073 45.100 0.261 0.000 0.661 95 G HN 0.631 nan 8.290 nan 0.000 0.518 96 G N -1.131 107.737 108.800 0.113 0.000 2.552 96 G HA2 0.654 4.614 3.960 -0.000 0.000 0.318 96 G HA3 0.654 4.614 3.960 -0.000 0.000 0.318 96 G C 1.086 175.713 174.900 -0.454 0.000 1.240 96 G CA -0.489 44.518 45.100 -0.156 0.000 1.002 96 G HN 0.379 nan 8.290 nan 0.000 0.493 97 L N 0.344 121.100 121.223 -0.778 0.000 2.209 97 L HA 0.251 4.591 4.340 -0.000 0.000 0.207 97 L C 1.721 178.403 176.870 -0.314 0.000 1.094 97 L CA 0.873 55.335 54.840 -0.629 0.000 0.790 97 L CB -0.997 40.587 42.059 -0.792 0.000 0.932 97 L HN 0.940 nan 8.230 nan 0.000 0.447 98 G N 0.521 109.186 108.800 -0.226 0.000 2.855 98 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.352 98 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.352 98 G C -2.526 172.312 174.900 -0.102 0.000 1.415 98 G CA -0.727 44.304 45.100 -0.115 0.000 0.871 98 G HN 0.114 nan 8.290 nan 0.000 0.543 99 P HA 0.145 nan 4.420 nan 0.000 0.263 99 P C -0.187 177.082 177.300 -0.052 0.000 1.175 99 P CA 0.609 63.685 63.100 -0.040 0.000 0.761 99 P CB 0.387 32.074 31.700 -0.021 0.000 0.794 100 M N 3.269 122.844 119.600 -0.041 0.000 2.456 100 M HA 0.232 4.712 4.480 -0.000 0.000 0.324 100 M C 0.958 177.255 176.300 -0.006 0.000 1.124 100 M CA -0.486 54.791 55.300 -0.038 0.000 0.959 100 M CB 1.560 34.126 32.600 -0.056 0.000 1.692 100 M HN 0.247 nan 8.290 nan 0.000 0.444 101 N N 1.292 119.997 118.700 0.008 0.000 2.203 101 N HA 0.232 4.972 4.740 -0.000 0.000 0.207 101 N C -0.768 174.765 175.510 0.038 0.000 1.130 101 N CA 0.171 53.238 53.050 0.030 0.000 0.861 101 N CB 1.156 39.669 38.487 0.043 0.000 1.005 101 N HN 0.401 nan 8.380 nan 0.000 0.507 102 I N 1.082 121.666 120.570 0.022 0.000 2.545 102 I HA 0.385 4.555 4.170 -0.000 0.000 0.292 102 I C -2.360 173.756 176.117 -0.002 0.000 1.040 102 I CA -2.573 58.737 61.300 0.016 0.000 1.068 102 I CB 2.354 40.370 38.000 0.026 0.000 1.251 102 I HN -0.230 nan 8.210 nan 0.000 0.424 103 P HA 0.332 nan 4.420 nan 0.000 0.275 103 P C -1.268 176.006 177.300 -0.044 0.000 1.228 103 P CA -0.306 62.796 63.100 0.004 0.000 0.786 103 P CB 0.546 32.260 31.700 0.023 0.000 0.927 104 L N 3.434 124.641 121.223 -0.027 0.000 2.372 104 L HA 0.327 4.667 4.340 -0.000 0.000 0.274 104 L C -0.505 176.385 176.870 0.034 0.000 0.988 104 L CA -0.430 54.359 54.840 -0.084 0.000 0.833 104 L CB 1.758 43.686 42.059 -0.219 0.000 1.236 104 L HN 0.094 nan 8.230 nan 0.000 0.410 105 V N 1.938 121.850 119.914 -0.002 0.000 2.567 105 V HA 0.557 4.677 4.120 -0.000 0.000 0.289 105 V C 0.373 176.512 176.094 0.075 0.000 1.049 105 V CA -0.479 61.829 62.300 0.012 0.000 0.969 105 V CB 1.714 33.480 31.823 -0.095 0.000 0.995 105 V HN 0.803 nan 8.190 nan 0.000 0.471 106 S N 2.176 117.872 115.700 -0.007 0.000 2.475 106 S HA 0.427 4.897 4.470 -0.000 0.000 0.298 106 S C -0.329 174.203 174.600 -0.112 0.000 1.119 106 S CA -0.428 57.714 58.200 -0.097 0.000 1.085 106 S CB 1.178 64.267 63.200 -0.186 0.000 1.028 106 S HN 0.939 nan 8.310 nan 0.000 0.489 107 D N 2.334 122.672 120.400 -0.103 0.000 2.613 107 D HA 0.302 4.942 4.640 -0.000 0.000 0.312 107 D C -1.708 174.550 176.300 -0.069 0.000 1.202 107 D CA -1.699 52.257 54.000 -0.074 0.000 0.825 107 D CB 0.760 41.543 40.800 -0.029 0.000 1.113 107 D HN 0.185 nan 8.370 nan 0.000 0.502 108 P HA -0.053 nan 4.420 nan 0.000 0.242 108 P C 0.724 177.997 177.300 -0.045 0.000 1.197 108 P CA 0.448 63.510 63.100 -0.063 0.000 0.765 108 P CB 0.391 32.057 31.700 -0.058 0.000 0.936 109 K N -0.282 120.096 120.400 -0.036 0.000 2.356 109 K HA 0.141 4.461 4.320 -0.000 0.000 0.195 109 K C 0.757 177.343 176.600 -0.023 0.000 1.037 109 K CA -0.022 56.251 56.287 -0.024 0.000 1.014 109 K CB 0.123 32.616 32.500 -0.012 0.000 0.815 109 K HN -0.132 nan 8.250 nan 0.000 0.507 110 R N -0.713 119.770 120.500 -0.029 0.000 3.989 110 R HA -0.195 4.145 4.340 -0.000 0.000 0.377 110 R C 1.314 177.607 176.300 -0.010 0.000 1.158 110 R CA 1.115 57.194 56.100 -0.033 0.000 1.035 110 R CB -2.848 27.422 30.300 -0.050 0.000 1.557 110 R HN 0.442 nan 8.270 nan 0.000 0.551 111 T N -1.674 112.887 114.554 0.011 0.000 2.737 111 T HA -0.055 4.295 4.350 -0.000 0.000 0.265 111 T C 1.665 176.417 174.700 0.086 0.000 1.038 111 T CA 1.340 63.462 62.100 0.037 0.000 1.144 111 T CB -0.086 68.807 68.868 0.041 0.000 0.866 111 T HN 0.124 nan 8.240 nan 0.000 0.434 112 I N 2.901 123.532 120.570 0.102 0.000 2.264 112 I HA -0.039 4.131 4.170 -0.000 0.000 0.248 112 I C 2.999 179.278 176.117 0.271 0.000 1.111 112 I CA 0.983 62.407 61.300 0.206 0.000 1.382 112 I CB -1.078 36.946 38.000 0.039 0.000 1.060 112 I HN 0.399 nan 8.210 nan 0.000 0.418 113 A N -0.268 122.586 122.820 0.056 0.000 1.841 113 A HA -0.243 4.077 4.320 -0.000 0.000 0.214 113 A C 2.274 179.810 177.584 -0.079 0.000 1.195 113 A CA 1.541 53.444 52.037 -0.224 0.000 0.611 113 A CB -0.731 18.125 19.000 -0.239 0.000 0.835 113 A HN 0.475 nan 8.150 nan 0.000 0.443 114 Q N -0.528 119.263 119.800 -0.015 0.000 2.077 114 Q HA -0.226 4.114 4.340 -0.000 0.000 0.206 114 Q C 1.685 177.702 176.000 0.028 0.000 0.989 114 Q CA 1.560 57.365 55.803 0.005 0.000 0.853 114 Q CB -0.324 28.418 28.738 0.007 0.000 0.907 114 Q HN 0.592 nan 8.270 nan 0.000 0.418 115 D N -0.339 120.106 120.400 0.074 0.000 2.149 115 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 115 D C 1.099 177.349 176.300 -0.084 0.000 0.990 115 D CA 1.236 55.254 54.000 0.030 0.000 0.839 115 D CB 0.030 40.898 40.800 0.113 0.000 0.948 115 D HN 0.306 nan 8.370 nan 0.000 0.460 116 Y N -0.249 120.013 120.300 -0.064 0.000 2.461 116 Y HA 0.279 4.829 4.550 0.000 0.000 0.277 116 Y C 1.448 177.340 175.900 -0.013 0.000 1.182 116 Y CA 0.140 58.159 58.100 -0.136 0.000 1.276 116 Y CB 0.266 38.579 38.460 -0.245 0.000 1.087 116 Y HN -0.082 nan 8.280 nan 0.000 0.519 117 G N 1.167 110.007 108.800 0.067 0.000 2.372 117 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.297 117 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.297 117 G C 0.375 175.341 174.900 0.109 0.000 1.005 117 G CA 0.816 45.959 45.100 0.072 0.000 1.173 117 G HN 0.711 nan 8.290 nan 0.000 0.511 118 V N -2.368 117.575 119.914 0.048 0.000 3.261 118 V HA 0.576 4.696 4.120 -0.000 0.000 0.330 118 V C 0.426 176.581 176.094 0.100 0.000 1.461 118 V CA 0.082 62.446 62.300 0.108 0.000 1.127 118 V CB 0.538 32.330 31.823 -0.052 0.000 1.044 118 V HN 0.849 nan 8.190 nan 0.000 0.499 119 L N 2.235 123.473 121.223 0.024 0.000 2.312 119 L HA 0.485 4.825 4.340 -0.000 0.000 0.287 119 L C 0.582 177.444 176.870 -0.014 0.000 1.091 119 L CA -0.169 54.637 54.840 -0.056 0.000 0.846 119 L CB 0.600 42.618 42.059 -0.069 0.000 1.219 119 L HN 0.382 nan 8.230 nan 0.000 0.439 120 K N 4.746 125.001 120.400 -0.242 0.000 2.054 120 K HA 0.209 4.529 4.320 -0.000 0.000 0.242 120 K C 1.338 177.846 176.600 -0.153 0.000 1.157 120 K CA 0.550 56.659 56.287 -0.296 0.000 1.079 120 K CB 0.235 32.188 32.500 -0.911 0.000 1.331 120 K HN 0.873 nan 8.250 nan 0.000 0.317 121 A N 3.691 126.482 122.820 -0.048 0.000 1.915 121 A HA -0.271 4.049 4.320 -0.000 0.000 0.220 121 A C 1.485 179.040 177.584 -0.048 0.000 1.198 121 A CA 2.229 54.241 52.037 -0.041 0.000 0.647 121 A CB -0.509 18.486 19.000 -0.008 0.000 0.825 121 A HN 0.959 nan 8.150 nan 0.000 0.456 122 D N -0.733 119.646 120.400 -0.036 0.000 2.389 122 D HA -0.166 4.474 4.640 -0.000 0.000 0.221 122 D C 1.038 177.306 176.300 -0.054 0.000 0.974 122 D CA 1.412 55.393 54.000 -0.032 0.000 0.923 122 D CB -0.316 40.477 40.800 -0.013 0.000 0.892 122 D HN 0.751 nan 8.370 nan 0.000 0.518 123 E N -1.048 119.100 120.200 -0.087 0.000 2.639 123 E HA 0.227 4.577 4.350 -0.000 0.000 0.225 123 E C 0.801 177.336 176.600 -0.108 0.000 0.921 123 E CA 0.180 56.521 56.400 -0.098 0.000 1.184 123 E CB 1.144 30.768 29.700 -0.127 0.000 1.160 123 E HN 0.260 nan 8.360 nan 0.000 0.547 124 G N 2.587 111.321 108.800 -0.110 0.000 2.323 124 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.292 124 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.292 124 G C 0.052 174.869 174.900 -0.138 0.000 1.040 124 G CA 0.511 45.548 45.100 -0.106 0.000 0.942 124 G HN 0.142 nan 8.290 nan 0.000 0.506 125 I N -0.369 120.087 120.570 -0.191 0.000 3.108 125 I HA 0.704 4.874 4.170 -0.000 0.000 0.312 125 I C 0.652 176.589 176.117 -0.300 0.000 1.095 125 I CA -1.163 59.998 61.300 -0.232 0.000 1.000 125 I CB 1.796 39.645 38.000 -0.252 0.000 1.229 125 I HN 0.433 nan 8.210 nan 0.000 0.454 126 S N 1.513 117.042 115.700 -0.284 0.000 2.537 126 S HA 0.734 5.204 4.470 -0.000 0.000 0.301 126 S C -0.461 173.999 174.600 -0.234 0.000 1.092 126 S CA -0.522 57.509 58.200 -0.282 0.000 1.048 126 S CB 1.534 64.569 63.200 -0.277 0.000 1.053 126 S HN 0.241 nan 8.310 nan 0.000 0.501 127 F N 0.935 120.837 119.950 -0.080 0.000 2.239 127 F HA 0.436 4.962 4.527 -0.000 0.000 0.288 127 F C 1.791 177.619 175.800 0.047 0.000 1.225 127 F CA -0.852 57.142 58.000 -0.010 0.000 1.162 127 F CB 0.500 39.493 39.000 -0.011 0.000 1.484 127 F HN 0.476 nan 8.300 nan 0.000 0.512 128 R N 0.375 121.067 120.500 0.321 0.000 4.518 128 R HA 0.233 4.573 4.340 -0.000 0.000 0.243 128 R C -0.098 176.308 176.300 0.177 0.000 1.720 128 R CA -0.329 55.920 56.100 0.248 0.000 1.526 128 R CB -0.632 29.794 30.300 0.210 0.000 1.425 128 R HN 0.645 nan 8.270 nan 0.000 0.787 129 G N 0.952 109.861 108.800 0.183 0.000 2.390 129 G HA2 0.358 4.318 3.960 -0.000 0.000 0.270 129 G HA3 0.358 4.318 3.960 -0.000 0.000 0.270 129 G C -0.950 173.901 174.900 -0.082 0.000 1.211 129 G CA -0.396 44.701 45.100 -0.005 0.000 0.842 129 G HN 0.247 nan 8.290 nan 0.000 0.519 130 L N 1.660 122.657 121.223 -0.375 0.000 2.362 130 L HA 0.824 5.164 4.340 -0.000 0.000 0.271 130 L C -1.431 175.100 176.870 -0.565 0.000 1.002 130 L CA -0.793 53.902 54.840 -0.241 0.000 0.818 130 L CB 1.607 43.638 42.059 -0.046 0.000 1.298 130 L HN 0.419 nan 8.230 nan 0.000 0.420 131 F N 5.157 125.216 119.950 0.181 0.000 2.539 131 F HA 0.517 5.044 4.527 -0.000 0.000 0.318 131 F C -0.295 175.606 175.800 0.168 0.000 1.135 131 F CA -0.498 57.632 58.000 0.217 0.000 0.915 131 F CB 1.694 40.916 39.000 0.370 0.000 1.176 131 F HN 0.154 nan 8.300 nan 0.000 0.440 132 I N 5.500 126.220 120.570 0.251 0.000 2.337 132 I HA 0.332 4.502 4.170 -0.000 0.000 0.285 132 I C -0.791 175.342 176.117 0.025 0.000 1.041 132 I CA -0.673 60.717 61.300 0.150 0.000 1.199 132 I CB 0.902 38.972 38.000 0.117 0.000 1.370 132 I HN 0.424 nan 8.210 nan 0.000 0.470 133 I N 5.399 125.978 120.570 0.015 0.000 2.377 133 I HA 0.469 4.639 4.170 -0.000 0.000 0.293 133 I C -0.199 175.690 176.117 -0.380 0.000 0.987 133 I CA -0.137 61.093 61.300 -0.116 0.000 1.185 133 I CB 1.141 39.139 38.000 -0.002 0.000 1.341 133 I HN 0.460 nan 8.210 nan 0.000 0.455 134 D N 3.440 123.461 120.400 -0.632 0.000 2.433 134 D HA 0.124 4.764 4.640 -0.000 0.000 0.255 134 D C 0.788 176.736 176.300 -0.588 0.000 1.226 134 D CA 0.288 53.545 54.000 -1.239 0.000 1.015 134 D CB 0.367 40.526 40.800 -1.070 0.000 1.091 134 D HN 0.770 nan 8.370 nan 0.000 0.527 135 D N -0.705 119.447 120.400 -0.414 0.000 2.254 135 D HA -0.289 4.351 4.640 -0.000 0.000 0.201 135 D C 1.172 177.440 176.300 -0.053 0.000 0.998 135 D CA 1.587 55.561 54.000 -0.044 0.000 0.885 135 D CB -0.105 40.772 40.800 0.129 0.000 0.915 135 D HN 0.422 nan 8.370 nan 0.000 0.460 136 K N -1.476 118.871 120.400 -0.088 0.000 2.361 136 K HA 0.260 4.580 4.320 -0.000 0.000 0.194 136 K C 1.305 177.861 176.600 -0.074 0.000 1.032 136 K CA 0.511 56.763 56.287 -0.059 0.000 1.048 136 K CB 0.727 33.203 32.500 -0.039 0.000 0.842 136 K HN 0.335 nan 8.250 nan 0.000 0.526 137 G N 2.220 110.955 108.800 -0.108 0.000 2.168 137 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.197 137 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.197 137 G C 0.093 174.942 174.900 -0.084 0.000 0.997 137 G CA -0.204 44.839 45.100 -0.095 0.000 0.658 137 G HN 0.276 nan 8.290 nan 0.000 0.513 138 I N -0.402 120.110 120.570 -0.097 0.000 2.342 138 I HA 0.709 4.878 4.170 -0.000 0.000 0.291 138 I C 0.601 176.663 176.117 -0.093 0.000 1.010 138 I CA -1.336 59.924 61.300 -0.066 0.000 1.308 138 I CB 1.279 39.254 38.000 -0.042 0.000 1.400 138 I HN -0.041 nan 8.210 nan 0.000 0.488 139 L N 7.727 128.925 121.223 -0.042 0.000 2.562 139 L HA 0.161 4.501 4.340 -0.000 0.000 0.271 139 L C 0.949 177.767 176.870 -0.086 0.000 1.167 139 L CA 0.730 55.557 54.840 -0.021 0.000 0.917 139 L CB -0.080 42.000 42.059 0.034 0.000 1.187 139 L HN 0.624 nan 8.230 nan 0.000 0.482 140 R N 2.612 122.994 120.500 -0.196 0.000 2.307 140 R HA 0.302 4.642 4.340 -0.000 0.000 0.200 140 R C -0.054 176.015 176.300 -0.386 0.000 0.893 140 R CA 0.144 55.985 56.100 -0.432 0.000 1.042 140 R CB 0.187 29.919 30.300 -0.946 0.000 1.059 140 R HN 0.667 nan 8.270 nan 0.000 0.530 141 Q N 0.684 120.396 119.800 -0.147 0.000 2.426 141 Q HA 0.375 4.715 4.340 -0.000 0.000 0.278 141 Q C -1.761 174.298 176.000 0.099 0.000 1.007 141 Q CA -0.775 55.042 55.803 0.024 0.000 0.850 141 Q CB 2.416 31.209 28.738 0.091 0.000 1.427 141 Q HN 0.103 nan 8.270 nan 0.000 0.391 142 I N -0.272 120.347 120.570 0.081 0.000 2.619 142 I HA 0.717 4.886 4.170 -0.000 0.000 0.292 142 I C -1.537 174.534 176.117 -0.078 0.000 1.100 142 I CA 0.066 61.358 61.300 -0.013 0.000 1.043 142 I CB 2.679 40.767 38.000 0.148 0.000 1.239 142 I HN 0.398 nan 8.210 nan 0.000 0.420 143 T N 7.796 122.224 114.554 -0.211 0.000 2.928 143 T HA 0.659 5.009 4.350 -0.000 0.000 0.296 143 T C -0.636 173.977 174.700 -0.146 0.000 1.000 143 T CA -0.214 61.818 62.100 -0.113 0.000 0.989 143 T CB 0.952 69.795 68.868 -0.041 0.000 1.005 143 T HN 0.505 nan 8.240 nan 0.000 0.442 144 I N 3.482 124.002 120.570 -0.085 0.000 2.466 144 I HA 0.472 4.641 4.170 -0.000 0.000 0.289 144 I C -0.718 175.378 176.117 -0.036 0.000 1.026 144 I CA -0.969 60.291 61.300 -0.066 0.000 1.078 144 I CB 2.050 39.989 38.000 -0.102 0.000 1.249 144 I HN 0.429 nan 8.210 nan 0.000 0.429 145 N N 3.595 122.305 118.700 0.017 0.000 2.335 145 N HA 0.322 5.062 4.740 -0.000 0.000 0.304 145 N C -0.749 174.808 175.510 0.078 0.000 1.135 145 N CA -0.645 52.427 53.050 0.037 0.000 0.817 145 N CB 1.372 39.898 38.487 0.065 0.000 1.294 145 N HN 0.492 nan 8.380 nan 0.000 0.497 146 D N 0.106 120.550 120.400 0.073 0.000 2.369 146 D HA 0.110 4.750 4.640 -0.000 0.000 0.241 146 D C 1.352 177.768 176.300 0.194 0.000 1.271 146 D CA -0.100 53.986 54.000 0.145 0.000 0.942 146 D CB 0.826 41.685 40.800 0.099 0.000 1.129 146 D HN 0.382 nan 8.370 nan 0.000 0.476 147 L N 0.668 122.025 121.223 0.223 0.000 2.191 147 L HA -0.072 4.268 4.340 -0.000 0.000 0.212 147 L C -0.701 176.256 176.870 0.144 0.000 1.103 147 L CA 0.716 55.660 54.840 0.173 0.000 0.769 147 L CB -1.200 40.939 42.059 0.134 0.000 0.908 147 L HN 0.376 nan 8.230 nan 0.000 0.438 148 P HA 0.048 nan 4.420 nan 0.000 0.249 148 P C -0.362 176.997 177.300 0.098 0.000 1.229 148 P CA 0.659 63.827 63.100 0.113 0.000 0.788 148 P CB 0.455 32.211 31.700 0.093 0.000 1.072 149 V N 0.005 119.976 119.914 0.095 0.000 2.447 149 V HA 0.538 4.658 4.120 -0.000 0.000 0.292 149 V C 0.790 176.931 176.094 0.078 0.000 1.021 149 V CA -0.930 61.416 62.300 0.076 0.000 0.850 149 V CB 1.325 33.183 31.823 0.058 0.000 1.005 149 V HN 0.040 nan 8.190 nan 0.000 0.426 150 G N 4.053 112.895 108.800 0.070 0.000 2.634 150 G HA2 0.426 4.386 3.960 -0.000 0.000 0.255 150 G HA3 0.426 4.386 3.960 -0.000 0.000 0.255 150 G C 0.046 174.971 174.900 0.040 0.000 1.205 150 G CA -0.343 44.795 45.100 0.063 0.000 0.884 150 G HN 0.660 nan 8.290 nan 0.000 0.549 151 R N -0.950 119.570 120.500 0.034 0.000 2.519 151 R HA 0.545 4.885 4.340 -0.000 0.000 0.244 151 R C 0.087 176.370 176.300 -0.027 0.000 1.241 151 R CA -0.304 55.810 56.100 0.023 0.000 1.120 151 R CB 0.620 30.955 30.300 0.058 0.000 1.333 151 R HN 0.470 nan 8.270 nan 0.000 0.587 152 S N -0.348 115.336 115.700 -0.028 0.000 2.745 152 S HA 0.146 4.616 4.470 -0.000 0.000 0.283 152 S C 0.870 175.413 174.600 -0.094 0.000 1.170 152 S CA -0.738 57.421 58.200 -0.069 0.000 1.119 152 S CB 1.106 64.290 63.200 -0.026 0.000 1.035 152 S HN 0.393 nan 8.310 nan 0.000 0.483 153 V N 4.185 123.938 119.914 -0.268 0.000 2.363 153 V HA -0.206 3.914 4.120 -0.000 0.000 0.254 153 V C 2.251 178.327 176.094 -0.029 0.000 1.074 153 V CA 2.357 64.486 62.300 -0.285 0.000 1.069 153 V CB -0.510 31.044 31.823 -0.448 0.000 0.659 153 V HN 0.793 nan 8.190 nan 0.000 0.455 154 D N -0.496 119.868 120.400 -0.060 0.000 2.084 154 D HA -0.193 4.447 4.640 -0.000 0.000 0.194 154 D C 2.233 178.546 176.300 0.022 0.000 0.990 154 D CA 1.680 55.660 54.000 -0.033 0.000 0.826 154 D CB -0.083 40.690 40.800 -0.046 0.000 0.971 154 D HN 0.497 nan 8.370 nan 0.000 0.453 155 E N 0.785 121.007 120.200 0.037 0.000 2.118 155 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 155 E C 1.965 178.648 176.600 0.137 0.000 0.992 155 E CA 0.748 57.193 56.400 0.075 0.000 0.804 155 E CB -0.314 29.425 29.700 0.066 0.000 0.741 155 E HN 0.181 nan 8.360 nan 0.000 0.458 156 I N 0.120 120.798 120.570 0.180 0.000 2.493 156 I HA -0.162 4.008 4.170 -0.000 0.000 0.254 156 I C 2.151 178.470 176.117 0.337 0.000 1.160 156 I CA 0.717 62.194 61.300 0.296 0.000 1.445 156 I CB -0.256 37.989 38.000 0.408 0.000 1.086 156 I HN 0.162 nan 8.210 nan 0.000 0.433 157 L N -0.366 120.983 121.223 0.210 0.000 2.044 157 L HA -0.164 4.176 4.340 -0.000 0.000 0.205 157 L C 2.720 179.650 176.870 0.099 0.000 1.075 157 L CA 1.133 55.995 54.840 0.036 0.000 0.747 157 L CB -0.487 41.463 42.059 -0.181 0.000 0.903 157 L HN 0.162 nan 8.230 nan 0.000 0.435 158 R N 0.503 121.070 120.500 0.112 0.000 2.113 158 R HA -0.228 4.112 4.340 -0.000 0.000 0.244 158 R C 2.283 178.734 176.300 0.251 0.000 1.142 158 R CA 1.708 57.913 56.100 0.175 0.000 0.953 158 R CB -0.344 30.041 30.300 0.142 0.000 0.860 158 R HN 0.289 nan 8.270 nan 0.000 0.438 159 L N -0.092 121.270 121.223 0.232 0.000 1.994 159 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 159 L C 2.544 179.623 176.870 0.348 0.000 1.071 159 L CA 1.324 56.331 54.840 0.277 0.000 0.745 159 L CB -0.598 41.673 42.059 0.353 0.000 0.892 159 L HN 0.073 nan 8.230 nan 0.000 0.431 160 V N -0.263 119.854 119.914 0.337 0.000 2.252 160 V HA -0.361 3.759 4.120 -0.000 0.000 0.249 160 V C 2.515 178.669 176.094 0.099 0.000 1.056 160 V CA 2.056 64.514 62.300 0.263 0.000 1.022 160 V CB -0.844 31.123 31.823 0.240 0.000 0.641 160 V HN 0.506 nan 8.190 nan 0.000 0.445 161 Q N 0.182 120.056 119.800 0.122 0.000 2.045 161 Q HA -0.253 4.087 4.340 -0.000 0.000 0.206 161 Q C 2.437 178.480 176.000 0.072 0.000 0.991 161 Q CA 2.095 57.990 55.803 0.152 0.000 0.851 161 Q CB -0.649 28.275 28.738 0.310 0.000 0.911 161 Q HN 0.661 nan 8.270 nan 0.000 0.418 162 A N 0.855 123.644 122.820 -0.052 0.000 1.859 162 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 162 A C 1.907 179.228 177.584 -0.439 0.000 1.209 162 A CA 1.904 53.528 52.037 -0.689 0.000 0.639 162 A CB -1.138 17.524 19.000 -0.563 0.000 0.835 162 A HN 0.371 nan 8.150 nan 0.000 0.450 163 F N -0.350 119.541 119.950 -0.098 0.000 2.216 163 F HA -0.165 4.362 4.527 -0.000 0.000 0.300 163 F C 2.699 178.509 175.800 0.018 0.000 1.085 163 F CA 1.841 59.853 58.000 0.019 0.000 1.326 163 F CB -0.430 38.690 39.000 0.201 0.000 1.027 163 F HN 0.315 nan 8.300 nan 0.000 0.497 164 Q N -1.050 118.784 119.800 0.056 0.000 2.167 164 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 164 Q C 2.085 178.056 176.000 -0.048 0.000 0.970 164 Q CA 1.305 57.064 55.803 -0.074 0.000 0.855 164 Q CB -0.292 28.307 28.738 -0.232 0.000 0.911 164 Q HN 0.469 nan 8.270 nan 0.000 0.438 165 F N 0.876 120.707 119.950 -0.199 0.000 2.014 165 F HA -0.292 4.235 4.527 -0.000 0.000 0.295 165 F C 2.520 178.180 175.800 -0.232 0.000 1.145 165 F CA 2.096 59.954 58.000 -0.236 0.000 1.178 165 F CB -0.818 38.022 39.000 -0.267 0.000 0.972 165 F HN 0.139 nan 8.300 nan 0.000 0.476 166 T N -1.726 112.938 114.554 0.183 0.000 2.685 166 T HA -0.292 4.058 4.350 -0.000 0.000 0.268 166 T C 1.528 176.227 174.700 -0.001 0.000 1.034 166 T CA 1.798 63.961 62.100 0.105 0.000 1.149 166 T CB -0.990 67.901 68.868 0.038 0.000 0.860 166 T HN 0.368 nan 8.240 nan 0.000 0.449 167 D N 1.540 121.946 120.400 0.011 0.000 2.350 167 D HA 0.013 4.653 4.640 -0.000 0.000 0.216 167 D C 1.548 177.803 176.300 -0.074 0.000 0.968 167 D CA 0.910 54.921 54.000 0.019 0.000 0.894 167 D CB -0.036 40.821 40.800 0.096 0.000 0.909 167 D HN 0.589 nan 8.370 nan 0.000 0.520 168 K N -1.295 118.966 120.400 -0.232 0.000 2.477 168 K HA 0.201 4.521 4.320 -0.000 0.000 0.208 168 K C 0.575 176.967 176.600 -0.346 0.000 1.117 168 K CA -0.037 56.060 56.287 -0.316 0.000 1.039 168 K CB 0.863 33.106 32.500 -0.428 0.000 0.937 168 K HN 0.148 nan 8.250 nan 0.000 0.570 169 H N -1.278 117.605 119.070 -0.312 0.000 3.398 169 H HA 0.136 4.692 4.556 -0.000 0.000 0.260 169 H C 0.812 176.061 175.328 -0.131 0.000 1.189 169 H CA -0.002 55.844 56.048 -0.336 0.000 1.145 169 H CB 1.559 30.824 29.762 -0.828 0.000 1.599 169 H HN 0.282 nan 8.280 nan 0.000 0.615 170 G N 1.670 110.492 108.800 0.036 0.000 2.244 170 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.274 170 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.274 170 G C 0.009 174.954 174.900 0.076 0.000 1.002 170 G CA 0.968 46.097 45.100 0.049 0.000 0.740 170 G HN 0.504 nan 8.290 nan 0.000 0.516 171 E N -1.349 118.941 120.200 0.150 0.000 2.264 171 E HA 0.657 5.007 4.350 -0.000 0.000 0.260 171 E C 0.141 176.804 176.600 0.105 0.000 0.961 171 E CA -0.596 55.898 56.400 0.156 0.000 0.834 171 E CB 2.385 32.257 29.700 0.286 0.000 1.230 171 E HN 0.592 nan 8.360 nan 0.000 0.412 172 V N -1.984 117.906 119.914 -0.040 0.000 2.715 172 V HA 0.442 4.562 4.120 -0.000 0.000 0.310 172 V C -0.432 175.474 176.094 -0.313 0.000 1.054 172 V CA -1.015 61.191 62.300 -0.157 0.000 0.928 172 V CB 1.275 33.016 31.823 -0.137 0.000 1.007 172 V HN 0.757 nan 8.190 nan 0.000 0.437 173 C N 5.832 124.859 119.300 -0.455 0.000 2.322 173 C HA 0.503 4.963 4.460 -0.000 0.000 0.343 173 C C -1.344 173.480 174.990 -0.276 0.000 1.190 173 C CA -0.432 58.244 59.018 -0.570 0.000 1.704 173 C CB -0.810 26.343 27.740 -0.979 0.000 2.293 173 C HN 0.835 nan 8.230 nan 0.000 0.523 174 P HA 0.173 nan 4.420 nan 0.000 0.273 174 P C -0.087 177.210 177.300 -0.005 0.000 1.258 174 P CA -0.053 62.976 63.100 -0.119 0.000 0.802 174 P CB 0.430 32.052 31.700 -0.131 0.000 1.040 175 A N 0.412 123.247 122.820 0.024 0.000 2.540 175 A HA 0.394 4.714 4.320 -0.000 0.000 0.239 175 A C 1.309 178.934 177.584 0.069 0.000 1.061 175 A CA 0.517 52.581 52.037 0.044 0.000 0.758 175 A CB -1.533 17.498 19.000 0.051 0.000 0.991 175 A HN 0.884 nan 8.150 nan 0.000 0.502 176 G N 1.021 109.864 108.800 0.071 0.000 2.305 176 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.287 176 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.287 176 G C 0.136 175.096 174.900 0.100 0.000 1.036 176 G CA 0.686 45.830 45.100 0.073 0.000 0.887 176 G HN 1.524 nan 8.290 nan 0.000 0.505 177 W N 0.567 121.810 121.300 -0.094 0.000 2.150 177 W HA 0.621 5.281 4.660 0.000 0.000 0.341 177 W C 0.362 176.812 176.519 -0.115 0.000 1.276 177 W CA -0.214 57.054 57.345 -0.128 0.000 1.238 177 W CB 0.630 29.969 29.460 -0.202 0.000 1.128 177 W HN 0.138 nan 8.180 nan 0.000 0.581 178 K N 4.851 124.602 120.400 -1.082 0.000 2.551 178 K HA 0.246 4.566 4.320 -0.000 0.000 0.269 178 K C -2.621 172.898 176.600 -1.801 0.000 0.949 178 K CA -2.002 53.554 56.287 -1.218 0.000 0.849 178 K CB 1.807 34.005 32.500 -0.504 0.000 1.411 178 K HN 0.141 nan 8.250 nan 0.000 0.432 179 P HA -0.162 nan 4.420 nan 0.000 0.259 179 P C 0.627 177.619 177.300 -0.513 0.000 1.155 179 P CA 1.754 64.424 63.100 -0.716 0.000 0.759 179 P CB 0.255 31.785 31.700 -0.284 0.000 0.753 180 G N 1.901 110.492 108.800 -0.347 0.000 2.308 180 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.221 180 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.221 180 G C 0.548 175.307 174.900 -0.235 0.000 1.032 180 G CA 0.067 45.040 45.100 -0.213 0.000 0.623 180 G HN 0.588 nan 8.290 nan 0.000 0.506 181 S N 1.900 117.338 115.700 -0.437 0.000 2.576 181 S HA 0.388 4.858 4.470 -0.000 0.000 0.272 181 S C 0.054 174.586 174.600 -0.113 0.000 1.352 181 S CA -0.068 57.945 58.200 -0.311 0.000 1.021 181 S CB 0.613 63.535 63.200 -0.464 0.000 0.887 181 S HN 0.415 nan 8.310 nan 0.000 0.542 182 D N 2.144 122.556 120.400 0.019 0.000 2.390 182 D HA 0.252 4.892 4.640 -0.000 0.000 0.249 182 D C 0.744 177.125 176.300 0.134 0.000 1.144 182 D CA 0.179 54.254 54.000 0.125 0.000 0.880 182 D CB 0.860 41.791 40.800 0.219 0.000 1.182 182 D HN 0.604 nan 8.370 nan 0.000 0.451 183 T N -1.020 113.570 114.554 0.060 0.000 2.876 183 T HA 0.673 5.023 4.350 -0.000 0.000 0.277 183 T C 0.111 174.679 174.700 -0.221 0.000 0.997 183 T CA -0.910 61.127 62.100 -0.106 0.000 0.966 183 T CB 1.725 70.521 68.868 -0.121 0.000 1.312 183 T HN 0.320 nan 8.240 nan 0.000 0.598 184 I N 0.076 120.468 120.570 -0.298 0.000 2.752 184 I HA 0.499 4.669 4.170 -0.000 0.000 0.295 184 I C -1.655 174.378 176.117 -0.140 0.000 1.219 184 I CA -1.015 60.094 61.300 -0.319 0.000 1.030 184 I CB 2.309 39.839 38.000 -0.783 0.000 1.259 184 I HN 0.641 nan 8.210 nan 0.000 0.423 185 K N 8.345 128.709 120.400 -0.059 0.000 2.378 185 K HA 0.286 4.606 4.320 -0.000 0.000 0.288 185 K C -2.103 174.498 176.600 0.001 0.000 1.057 185 K CA -1.406 54.879 56.287 -0.004 0.000 0.971 185 K CB 0.276 32.791 32.500 0.025 0.000 0.975 185 K HN 0.312 nan 8.250 nan 0.000 0.475 186 P HA -0.036 nan 4.420 nan 0.000 0.232 186 P C -1.004 176.324 177.300 0.046 0.000 1.738 186 P CA 0.232 63.347 63.100 0.025 0.000 0.948 186 P CB 0.093 31.803 31.700 0.016 0.000 1.943 187 D N 0.418 120.854 120.400 0.061 0.000 2.757 187 D HA 0.060 4.700 4.640 -0.000 0.000 0.249 187 D C 1.405 177.758 176.300 0.090 0.000 1.168 187 D CA -0.672 53.366 54.000 0.064 0.000 0.870 187 D CB 2.710 43.541 40.800 0.052 0.000 1.411 187 D HN -0.249 nan 8.370 nan 0.000 0.525 188 V N 4.124 124.086 119.914 0.080 0.000 2.277 188 V HA -0.329 3.791 4.120 -0.000 0.000 0.255 188 V C 2.023 178.176 176.094 0.099 0.000 1.074 188 V CA 1.839 64.190 62.300 0.086 0.000 1.058 188 V CB -0.539 31.317 31.823 0.054 0.000 0.656 188 V HN 0.625 nan 8.190 nan 0.000 0.449 189 N N -0.181 118.567 118.700 0.080 0.000 2.240 189 N HA -0.067 4.673 4.740 -0.000 0.000 0.187 189 N C 1.874 177.440 175.510 0.094 0.000 1.042 189 N CA 0.947 54.044 53.050 0.078 0.000 0.861 189 N CB -0.345 38.175 38.487 0.055 0.000 1.026 189 N HN 0.295 nan 8.380 nan 0.000 0.441 190 K N 1.565 122.012 120.400 0.078 0.000 2.286 190 K HA -0.067 4.253 4.320 -0.000 0.000 0.203 190 K C 2.028 178.681 176.600 0.090 0.000 1.045 190 K CA 0.961 57.291 56.287 0.072 0.000 0.935 190 K CB -0.380 32.152 32.500 0.053 0.000 0.737 190 K HN 0.276 nan 8.250 nan 0.000 0.460 191 S N 0.089 115.865 115.700 0.127 0.000 2.428 191 S HA -0.093 4.377 4.470 -0.000 0.000 0.230 191 S C 1.414 176.154 174.600 0.233 0.000 1.014 191 S CA 0.590 58.878 58.200 0.146 0.000 0.957 191 S CB -0.182 63.177 63.200 0.265 0.000 0.784 191 S HN 0.255 nan 8.310 nan 0.000 0.499 192 K N 1.267 121.840 120.400 0.289 0.000 2.442 192 K HA -0.046 4.274 4.320 -0.000 0.000 0.198 192 K C 1.573 178.281 176.600 0.180 0.000 1.044 192 K CA 1.205 57.679 56.287 0.311 0.000 0.948 192 K CB -0.225 32.393 32.500 0.197 0.000 0.762 192 K HN 0.638 nan 8.250 nan 0.000 0.472 193 E N -0.120 120.152 120.200 0.121 0.000 2.418 193 E HA -0.165 4.185 4.350 -0.000 0.000 0.197 193 E C 1.323 177.957 176.600 0.057 0.000 1.026 193 E CA 0.715 57.160 56.400 0.074 0.000 0.862 193 E CB -0.010 29.728 29.700 0.063 0.000 0.799 193 E HN 0.412 nan 8.360 nan 0.000 0.518 194 Y N -0.814 119.428 120.300 -0.097 0.000 2.464 194 Y HA 0.040 4.590 4.550 0.000 0.000 0.288 194 Y C 1.479 177.270 175.900 -0.182 0.000 1.133 194 Y CA 0.457 58.435 58.100 -0.203 0.000 1.223 194 Y CB 0.050 38.280 38.460 -0.385 0.000 1.187 194 Y HN -0.141 nan 8.280 nan 0.000 0.539 195 F N 0.881 120.841 119.950 0.016 0.000 2.234 195 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 195 F C 2.818 178.554 175.800 -0.106 0.000 1.087 195 F CA 1.399 59.365 58.000 -0.057 0.000 1.340 195 F CB -1.016 38.027 39.000 0.072 0.000 1.031 195 F HN 0.199 nan 8.300 nan 0.000 0.500 196 S N 1.208 116.969 115.700 0.103 0.000 2.356 196 S HA -0.254 4.216 4.470 -0.000 0.000 0.223 196 S C 1.610 176.192 174.600 -0.030 0.000 1.032 196 S CA 1.253 59.477 58.200 0.041 0.000 1.005 196 S CB -0.970 62.256 63.200 0.043 0.000 0.867 196 S HN 0.591 nan 8.310 nan 0.000 0.449 197 K N 0.579 120.924 120.400 -0.092 0.000 2.790 197 K HA 0.214 4.534 4.320 -0.000 0.000 0.229 197 K C 1.095 177.594 176.600 -0.169 0.000 1.040 197 K CA -0.040 56.178 56.287 -0.115 0.000 1.211 197 K CB 0.115 32.547 32.500 -0.114 0.000 1.002 197 K HN 0.249 nan 8.250 nan 0.000 0.479 198 Q N 0.530 120.239 119.800 -0.151 0.000 2.511 198 Q HA 0.206 4.546 4.340 -0.000 0.000 0.236 198 Q C 0.117 176.080 176.000 -0.062 0.000 0.893 198 Q CA 0.858 56.575 55.803 -0.144 0.000 0.947 198 Q CB 0.780 29.422 28.738 -0.160 0.000 1.110 198 Q HN 0.407 nan 8.270 nan 0.000 0.591 199 K N 0.000 120.381 120.400 -0.032 0.000 2.780 199 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 199 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 199 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 199 K HN 0.000 nan 8.250 nan 0.000 0.543