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 1oll_1_A DATA FIRST_RESID 1 DATA SEQUENCE TLPKPFIWAE PHFMVPKEKQ VTICcQGNYG AVEYQLHFEG SLFAVDRPKP DATA SEQUENCE PERINKVKFY IPDMNSRMAG QYScIYRVGE LWSEPSNLLD LVVTEMYDTP DATA SEQUENCE TLSVHPGPEV ISGEKVTFYc RLDTATSMFL LLKEGRSSHV QRGYGKVQAE DATA SEQUENCE FPLGPVTTAH RGTYRcFGSY NNHAWSFPSE PVKLLVTG 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.722 174.700 0.037 0.000 1.109 1 T CA 0.000 62.112 62.100 0.021 0.000 1.349 1 T CB 0.000 68.870 68.868 0.004 0.000 0.612 2 L N 4.201 125.439 121.223 0.026 0.000 2.265 2 L HA 0.595 4.935 4.340 -0.000 0.000 0.289 2 L C -2.330 174.611 176.870 0.117 0.000 1.033 2 L CA -2.104 52.778 54.840 0.069 0.000 0.814 2 L CB 0.807 42.821 42.059 -0.075 0.000 1.203 2 L HN 0.396 nan 8.230 nan 0.000 0.423 3 P HA -0.040 nan 4.420 nan 0.000 0.266 3 P C -0.506 176.935 177.300 0.234 0.000 1.195 3 P CA -0.265 62.938 63.100 0.172 0.000 0.768 3 P CB 0.652 32.444 31.700 0.153 0.000 0.838 4 K N 4.359 124.864 120.400 0.174 0.000 2.484 4 K HA 0.064 4.384 4.320 -0.000 0.000 0.280 4 K C -1.885 174.884 176.600 0.282 0.000 1.013 4 K CA -1.074 55.331 56.287 0.195 0.000 1.029 4 K CB -0.181 32.408 32.500 0.148 0.000 0.902 4 K HN 0.338 nan 8.250 nan 0.000 0.481 5 P HA 0.076 nan 4.420 nan 0.000 0.274 5 P C -1.108 176.415 177.300 0.372 0.000 1.246 5 P CA -0.144 63.181 63.100 0.376 0.000 0.795 5 P CB 0.372 32.331 31.700 0.433 0.000 1.006 6 F N 2.259 122.345 119.950 0.226 0.000 2.547 6 F HA 0.572 5.099 4.527 0.000 0.000 0.316 6 F C -0.648 175.357 175.800 0.342 0.000 1.121 6 F CA -1.225 56.928 58.000 0.255 0.000 0.911 6 F CB 1.043 40.188 39.000 0.242 0.000 1.179 6 F HN 0.219 nan 8.300 nan 0.000 0.443 7 I N 2.882 123.190 120.570 -0.437 0.000 2.740 7 I HA 0.891 5.061 4.170 -0.000 0.000 0.303 7 I C -1.764 174.123 176.117 -0.383 0.000 1.044 7 I CA -0.793 60.321 61.300 -0.310 0.000 1.064 7 I CB 2.178 40.075 38.000 -0.171 0.000 1.249 7 I HN 0.817 nan 8.210 nan 0.000 0.433 8 W N 3.238 124.319 121.300 -0.366 0.000 3.066 8 W HA 0.878 5.538 4.660 0.000 0.000 0.330 8 W C -1.828 174.622 176.519 -0.115 0.000 1.253 8 W CA -1.120 56.084 57.345 -0.235 0.000 1.187 8 W CB 0.823 30.211 29.460 -0.120 0.000 1.434 8 W HN 0.699 nan 8.180 nan 0.000 0.572 9 A N 1.357 124.231 122.820 0.090 0.000 2.312 9 A HA 0.788 5.108 4.320 -0.000 0.000 0.328 9 A C -0.896 176.731 177.584 0.072 0.000 1.158 9 A CA -0.736 51.279 52.037 -0.037 0.000 0.821 9 A CB 1.100 20.098 19.000 -0.004 0.000 1.170 9 A HN 0.655 nan 8.150 nan 0.000 0.490 10 E N 2.381 122.553 120.200 -0.046 0.000 2.256 10 E HA 0.322 4.672 4.350 -0.000 0.000 0.268 10 E C -2.121 174.416 176.600 -0.105 0.000 0.877 10 E CA -1.744 54.657 56.400 0.002 0.000 0.757 10 E CB 2.461 32.187 29.700 0.043 0.000 1.183 10 E HN 0.462 nan 8.360 nan 0.000 0.418 11 P HA -0.082 nan 4.420 nan 0.000 0.227 11 P C -0.191 177.091 177.300 -0.030 0.000 1.161 11 P CA 1.211 64.252 63.100 -0.098 0.000 0.788 11 P CB 0.440 32.048 31.700 -0.154 0.000 0.822 12 H N -3.425 115.644 119.070 -0.001 0.000 2.865 12 H HA 0.071 4.627 4.556 -0.000 0.000 0.265 12 H C -0.158 175.148 175.328 -0.036 0.000 1.477 12 H CA -0.621 55.445 56.048 0.030 0.000 1.157 12 H CB -0.658 29.101 29.762 -0.005 0.000 1.858 12 H HN -0.098 nan 8.280 nan 0.000 0.594 13 F N 0.214 120.248 119.950 0.140 0.000 2.710 13 F HA 0.429 4.956 4.527 -0.000 0.000 0.298 13 F C 0.449 176.189 175.800 -0.100 0.000 1.137 13 F CA -0.360 57.622 58.000 -0.031 0.000 1.444 13 F CB 0.168 39.150 39.000 -0.029 0.000 1.111 13 F HN 0.117 nan 8.300 nan 0.000 0.580 14 M N 2.551 121.778 119.600 -0.621 0.000 2.094 14 M HA 0.350 4.830 4.480 -0.000 0.000 0.348 14 M C -1.242 174.868 176.300 -0.317 0.000 1.267 14 M CA -0.405 54.500 55.300 -0.659 0.000 1.125 14 M CB 1.361 33.524 32.600 -0.729 0.000 1.527 14 M HN -0.125 nan 8.290 nan 0.000 0.447 15 V N 6.212 125.925 119.914 -0.335 0.000 2.350 15 V HA 0.378 4.498 4.120 -0.000 0.000 0.285 15 V C -2.287 173.675 176.094 -0.219 0.000 1.014 15 V CA -2.020 60.125 62.300 -0.259 0.000 0.831 15 V CB 1.124 32.796 31.823 -0.252 0.000 1.000 15 V HN 0.592 nan 8.190 nan 0.000 0.433 16 P HA 0.077 nan 4.420 nan 0.000 0.265 16 P C -0.230 176.971 177.300 -0.164 0.000 1.193 16 P CA -0.278 62.730 63.100 -0.154 0.000 0.765 16 P CB 0.338 31.976 31.700 -0.104 0.000 0.823 17 K N 2.554 122.844 120.400 -0.184 0.000 2.527 17 K HA -0.043 4.277 4.320 -0.000 0.000 0.278 17 K C 0.209 176.736 176.600 -0.122 0.000 0.981 17 K CA 0.115 56.306 56.287 -0.160 0.000 1.009 17 K CB -0.049 32.345 32.500 -0.178 0.000 0.895 17 K HN 0.522 nan 8.250 nan 0.000 0.493 18 E N -1.162 118.974 120.200 -0.107 0.000 4.071 18 E HA -0.205 4.145 4.350 -0.000 0.000 0.355 18 E C -0.323 176.224 176.600 -0.089 0.000 0.653 18 E CA 1.295 57.645 56.400 -0.083 0.000 1.298 18 E CB -0.602 29.064 29.700 -0.057 0.000 1.712 18 E HN 0.663 nan 8.360 nan 0.000 0.416 19 K N 0.948 121.282 120.400 -0.110 0.000 2.399 19 K HA 0.271 4.591 4.320 -0.000 0.000 0.247 19 K C 0.589 177.091 176.600 -0.163 0.000 1.036 19 K CA -0.182 56.036 56.287 -0.115 0.000 0.977 19 K CB 0.415 32.849 32.500 -0.111 0.000 1.272 19 K HN 0.111 nan 8.250 nan 0.000 0.501 20 Q N 0.126 119.820 119.800 -0.176 0.000 2.345 20 Q HA 0.598 4.938 4.340 -0.000 0.000 0.268 20 Q C -0.968 174.876 176.000 -0.260 0.000 1.054 20 Q CA -0.893 54.746 55.803 -0.274 0.000 0.835 20 Q CB 1.898 30.476 28.738 -0.267 0.000 1.339 20 Q HN 0.247 nan 8.270 nan 0.000 0.447 21 V N 1.149 120.867 119.914 -0.327 0.000 3.049 21 V HA 0.720 4.840 4.120 -0.000 0.000 0.309 21 V C -1.157 174.793 176.094 -0.240 0.000 1.148 21 V CA -0.155 61.987 62.300 -0.262 0.000 0.990 21 V CB 2.564 34.216 31.823 -0.286 0.000 1.039 21 V HN 1.111 nan 8.190 nan 0.000 0.430 22 T N 3.445 117.915 114.554 -0.140 0.000 2.885 22 T HA 0.724 5.074 4.350 -0.000 0.000 0.285 22 T C -0.634 173.939 174.700 -0.211 0.000 1.019 22 T CA -0.564 61.478 62.100 -0.098 0.000 1.010 22 T CB 1.546 70.433 68.868 0.033 0.000 1.022 22 T HN 0.555 nan 8.240 nan 0.000 0.466 23 I N 1.742 122.179 120.570 -0.222 0.000 2.362 23 I HA 0.344 4.514 4.170 -0.000 0.000 0.289 23 I C 0.173 176.097 176.117 -0.321 0.000 0.994 23 I CA -0.873 60.244 61.300 -0.305 0.000 1.158 23 I CB 1.387 39.193 38.000 -0.323 0.000 1.315 23 I HN 0.769 nan 8.210 nan 0.000 0.451 24 C N 6.642 125.526 119.300 -0.694 0.000 2.401 24 C HA 0.537 4.997 4.460 -0.000 0.000 0.365 24 C C 0.164 174.741 174.990 -0.688 0.000 1.250 24 C CA -0.453 58.034 59.018 -0.884 0.000 2.131 24 C CB 0.363 27.087 27.740 -1.693 0.000 2.445 24 C HN 0.926 nan 8.230 nan 0.000 0.550 25 c N 6.663 125.050 118.600 -0.354 0.000 2.340 25 c HA 0.552 5.122 4.570 -0.000 0.000 0.323 25 c C -0.383 173.712 174.090 0.008 0.000 1.260 25 c CA -0.346 55.951 56.329 -0.052 0.000 1.464 25 c CB 0.393 43.068 42.510 0.275 0.000 2.156 25 c HN 0.959 nan 8.230 nan 0.000 0.476 26 Q N 4.267 124.188 119.800 0.202 0.000 2.296 26 Q HA 0.556 4.896 4.340 -0.000 0.000 0.257 26 Q C 0.445 176.537 176.000 0.153 0.000 0.942 26 Q CA 0.218 56.149 55.803 0.214 0.000 0.939 26 Q CB 1.411 30.383 28.738 0.389 0.000 1.198 26 Q HN 0.982 nan 8.270 nan 0.000 0.429 27 G N 3.466 112.259 108.800 -0.011 0.000 2.727 27 G HA2 0.181 4.141 3.960 -0.000 0.000 0.212 27 G HA3 0.181 4.141 3.960 -0.000 0.000 0.212 27 G C -0.608 173.866 174.900 -0.711 0.000 2.076 27 G CA -0.080 44.573 45.100 -0.744 0.000 0.744 27 G HN 0.598 nan 8.290 nan 0.000 0.775 28 N N -2.360 115.912 118.700 -0.713 0.000 2.405 28 N HA 0.335 5.075 4.740 -0.000 0.000 0.274 28 N C -1.806 173.589 175.510 -0.191 0.000 1.170 28 N CA -0.823 52.035 53.050 -0.321 0.000 0.848 28 N CB 1.040 39.480 38.487 -0.079 0.000 1.629 28 N HN 0.153 nan 8.380 nan 0.000 0.481 29 Y N 1.474 121.773 120.300 -0.001 0.000 2.810 29 Y HA 0.230 4.780 4.550 -0.000 0.000 0.332 29 Y C 1.929 177.845 175.900 0.027 0.000 1.243 29 Y CA 1.972 60.083 58.100 0.019 0.000 1.537 29 Y CB 0.174 38.643 38.460 0.015 0.000 1.265 29 Y HN 0.794 nan 8.280 nan 0.000 0.572 30 G N 1.122 110.030 108.800 0.181 0.000 2.217 30 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.246 30 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.246 30 G C 0.402 175.356 174.900 0.089 0.000 0.990 30 G CA -0.251 44.920 45.100 0.119 0.000 0.627 30 G HN 1.111 nan 8.290 nan 0.000 0.522 31 A N 0.224 123.095 122.820 0.085 0.000 2.540 31 A HA 0.551 4.871 4.320 -0.000 0.000 0.239 31 A C 1.706 179.358 177.584 0.112 0.000 1.061 31 A CA 1.155 53.226 52.037 0.057 0.000 0.758 31 A CB 0.544 19.471 19.000 -0.121 0.000 0.991 31 A HN 1.696 nan 8.150 nan 0.000 0.502 32 V N -0.561 119.373 119.914 0.033 0.000 3.644 32 V HA 0.372 4.492 4.120 -0.000 0.000 0.267 32 V C 0.438 176.591 176.094 0.098 0.000 1.277 32 V CA 1.012 63.347 62.300 0.058 0.000 1.096 32 V CB -0.603 31.220 31.823 0.001 0.000 0.828 32 V HN 0.844 nan 8.190 nan 0.000 0.446 33 E N -0.426 119.812 120.200 0.063 0.000 2.304 33 E HA 0.524 4.874 4.350 -0.000 0.000 0.277 33 E C -2.214 174.536 176.600 0.249 0.000 0.898 33 E CA -0.720 55.798 56.400 0.196 0.000 0.764 33 E CB 2.368 32.148 29.700 0.133 0.000 1.216 33 E HN 0.342 nan 8.360 nan 0.000 0.419 34 Y N 1.439 121.947 120.300 0.346 0.000 2.409 34 Y HA 0.348 4.898 4.550 -0.000 0.000 0.343 34 Y C -0.166 176.041 175.900 0.512 0.000 0.973 34 Y CA -0.636 57.741 58.100 0.461 0.000 1.064 34 Y CB 2.207 40.895 38.460 0.381 0.000 1.207 34 Y HN 0.356 nan 8.280 nan 0.000 0.452 35 Q N 2.838 122.951 119.800 0.521 0.000 2.337 35 Q HA 0.516 4.856 4.340 -0.000 0.000 0.266 35 Q C -1.560 174.456 176.000 0.025 0.000 1.023 35 Q CA -1.239 54.730 55.803 0.276 0.000 0.829 35 Q CB 3.106 31.948 28.738 0.173 0.000 1.306 35 Q HN 0.545 nan 8.270 nan 0.000 0.449 36 L N 2.864 123.931 121.223 -0.261 0.000 2.282 36 L HA 0.337 4.677 4.340 -0.000 0.000 0.288 36 L C -1.059 175.876 176.870 0.109 0.000 1.033 36 L CA 0.032 54.648 54.840 -0.373 0.000 0.807 36 L CB 0.648 42.070 42.059 -1.063 0.000 1.209 36 L HN 0.604 nan 8.230 nan 0.000 0.423 37 H N 4.563 123.610 119.070 -0.038 0.000 2.472 37 H HA 0.377 4.933 4.556 0.000 0.000 0.338 37 H C -1.475 173.857 175.328 0.005 0.000 1.133 37 H CA -0.747 55.298 56.048 -0.004 0.000 1.216 37 H CB 1.984 31.710 29.762 -0.060 0.000 1.497 37 H HN 0.564 nan 8.280 nan 0.000 0.500 38 F N 2.011 121.895 119.950 -0.110 0.000 2.496 38 F HA 0.163 4.690 4.527 -0.000 0.000 0.341 38 F C 0.036 175.662 175.800 -0.291 0.000 1.134 38 F CA -0.894 56.836 58.000 -0.450 0.000 0.968 38 F CB 0.650 39.342 39.000 -0.513 0.000 1.205 38 F HN 0.700 nan 8.300 nan 0.000 0.436 39 E N 4.496 124.235 120.200 -0.767 0.000 2.183 39 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 39 E C 1.064 177.429 176.600 -0.392 0.000 1.364 39 E CA 1.079 57.084 56.400 -0.658 0.000 0.700 39 E CB -1.141 27.964 29.700 -0.993 0.000 1.106 39 E HN 1.276 nan 8.360 nan 0.000 0.347 40 G N -0.380 108.270 108.800 -0.250 0.000 2.157 40 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.248 40 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.248 40 G C 0.106 174.876 174.900 -0.215 0.000 0.979 40 G CA 0.433 45.415 45.100 -0.196 0.000 0.650 40 G HN 1.036 nan 8.290 nan 0.000 0.529 41 S N -0.977 114.597 115.700 -0.210 0.000 2.568 41 S HA 0.775 5.245 4.470 -0.000 0.000 0.293 41 S C -0.474 174.008 174.600 -0.197 0.000 1.089 41 S CA -0.858 57.237 58.200 -0.176 0.000 0.945 41 S CB 2.498 65.658 63.200 -0.067 0.000 1.077 41 S HN 1.397 nan 8.310 nan 0.000 0.485 42 L N 3.002 124.099 121.223 -0.209 0.000 2.369 42 L HA 0.428 4.768 4.340 -0.000 0.000 0.279 42 L C 0.222 177.108 176.870 0.027 0.000 1.108 42 L CA -0.288 54.473 54.840 -0.132 0.000 0.852 42 L CB -0.207 41.773 42.059 -0.132 0.000 1.169 42 L HN 0.883 nan 8.230 nan 0.000 0.452 43 F N 4.727 124.667 119.950 -0.016 0.000 2.262 43 F HA 0.549 5.076 4.527 -0.000 0.000 0.292 43 F C 0.847 176.635 175.800 -0.020 0.000 1.081 43 F CA 0.688 58.683 58.000 -0.007 0.000 1.355 43 F CB 0.340 39.357 39.000 0.029 0.000 1.069 43 F HN 0.629 nan 8.300 nan 0.000 0.506 44 A N -0.472 122.456 122.820 0.181 0.000 2.586 44 A HA 0.615 4.935 4.320 -0.000 0.000 0.291 44 A C -1.905 175.814 177.584 0.225 0.000 1.062 44 A CA -0.538 51.608 52.037 0.182 0.000 0.666 44 A CB 0.921 20.150 19.000 0.382 0.000 1.281 44 A HN -0.084 nan 8.150 nan 0.000 0.421 45 V N 1.436 121.567 119.914 0.361 0.000 2.760 45 V HA 0.624 4.744 4.120 -0.000 0.000 0.309 45 V C -1.186 175.168 176.094 0.434 0.000 1.077 45 V CA -0.553 61.993 62.300 0.410 0.000 0.910 45 V CB 2.028 34.011 31.823 0.266 0.000 1.008 45 V HN 0.933 nan 8.190 nan 0.000 0.424 46 D N 3.032 123.696 120.400 0.440 0.000 2.646 46 D HA 0.508 5.148 4.640 -0.000 0.000 0.245 46 D C -0.895 175.542 176.300 0.229 0.000 1.099 46 D CA -0.737 53.385 54.000 0.203 0.000 0.849 46 D CB 2.413 43.166 40.800 -0.079 0.000 1.448 46 D HN 0.476 nan 8.370 nan 0.000 0.489 47 R N 3.628 124.211 120.500 0.139 0.000 2.415 47 R HA 0.347 4.687 4.340 -0.000 0.000 0.292 47 R C -2.369 173.980 176.300 0.081 0.000 1.295 47 R CA -1.488 54.698 56.100 0.143 0.000 1.137 47 R CB 1.674 32.045 30.300 0.117 0.000 1.135 47 R HN 0.159 nan 8.270 nan 0.000 0.560 48 P HA -0.026 nan 4.420 nan 0.000 0.264 48 P C -0.796 176.527 177.300 0.039 0.000 1.193 48 P CA 0.083 63.201 63.100 0.029 0.000 0.763 48 P CB 0.601 32.328 31.700 0.045 0.000 0.810 49 K N 3.940 124.351 120.400 0.018 0.000 2.656 49 K HA 0.379 4.699 4.320 -0.000 0.000 0.253 49 K C -2.641 173.965 176.600 0.009 0.000 1.002 49 K CA -1.556 54.743 56.287 0.019 0.000 0.880 49 K CB 0.549 33.061 32.500 0.021 0.000 1.232 49 K HN 0.231 nan 8.250 nan 0.000 0.456 50 P HA 0.368 nan 4.420 nan 0.000 0.278 50 P C -2.348 174.972 177.300 0.034 0.000 1.238 50 P CA -1.281 61.833 63.100 0.022 0.000 0.794 50 P CB 1.098 32.809 31.700 0.018 0.000 0.955 51 P HA 0.046 nan 4.420 nan 0.000 0.245 51 P C 0.900 178.259 177.300 0.097 0.000 1.203 51 P CA 0.498 63.641 63.100 0.073 0.000 0.792 51 P CB 0.607 32.355 31.700 0.081 0.000 0.997 52 E N 0.645 120.892 120.200 0.078 0.000 2.118 52 E HA -0.106 4.244 4.350 -0.000 0.000 0.195 52 E C 1.739 178.418 176.600 0.131 0.000 0.992 52 E CA 1.194 57.645 56.400 0.085 0.000 0.804 52 E CB -0.317 29.406 29.700 0.038 0.000 0.741 52 E HN 0.201 nan 8.360 nan 0.000 0.458 53 R N -0.165 120.411 120.500 0.126 0.000 2.546 53 R HA 0.220 4.560 4.340 -0.000 0.000 0.320 53 R C -0.324 176.158 176.300 0.303 0.000 1.021 53 R CA -0.091 56.099 56.100 0.149 0.000 1.088 53 R CB 0.838 31.163 30.300 0.042 0.000 1.278 53 R HN 0.089 nan 8.270 nan 0.000 0.557 54 I N 2.427 123.155 120.570 0.263 0.000 2.378 54 I HA 0.105 4.275 4.170 -0.000 0.000 0.291 54 I C 0.470 176.568 176.117 -0.032 0.000 0.992 54 I CA -0.302 61.061 61.300 0.105 0.000 1.154 54 I CB 1.698 39.707 38.000 0.016 0.000 1.315 54 I HN 0.127 nan 8.210 nan 0.000 0.448 55 N N 4.789 123.323 118.700 -0.277 0.000 2.184 55 N HA 0.134 4.874 4.740 -0.000 0.000 0.234 55 N C -0.388 174.972 175.510 -0.250 0.000 1.282 55 N CA -0.281 52.502 53.050 -0.443 0.000 0.877 55 N CB 0.884 38.695 38.487 -1.127 0.000 1.184 55 N HN 0.495 nan 8.380 nan 0.000 0.510 56 K N 0.430 120.672 120.400 -0.263 0.000 2.501 56 K HA 0.493 4.813 4.320 -0.000 0.000 0.252 56 K C -1.133 175.178 176.600 -0.482 0.000 0.934 56 K CA -0.886 55.233 56.287 -0.280 0.000 0.797 56 K CB 3.192 35.628 32.500 -0.107 0.000 1.270 56 K HN 0.006 nan 8.250 nan 0.000 0.431 57 V N -1.068 118.454 119.914 -0.653 0.000 3.001 57 V HA 0.656 4.776 4.120 -0.000 0.000 0.314 57 V C -1.007 174.669 176.094 -0.697 0.000 1.099 57 V CA -0.998 60.861 62.300 -0.734 0.000 0.989 57 V CB 1.811 33.019 31.823 -1.026 0.000 1.040 57 V HN 0.815 nan 8.190 nan 0.000 0.434 58 K N 1.818 121.822 120.400 -0.661 0.000 2.292 58 K HA 0.620 4.940 4.320 -0.000 0.000 0.257 58 K C -1.984 174.286 176.600 -0.550 0.000 0.940 58 K CA -0.461 55.524 56.287 -0.502 0.000 0.811 58 K CB 1.819 34.139 32.500 -0.300 0.000 1.120 58 K HN 0.631 nan 8.250 nan 0.000 0.428 59 F N 3.115 123.000 119.950 -0.108 0.000 2.426 59 F HA 0.302 4.829 4.527 -0.000 0.000 0.348 59 F C -0.370 175.448 175.800 0.030 0.000 1.124 59 F CA -1.078 56.911 58.000 -0.018 0.000 1.008 59 F CB 1.301 40.272 39.000 -0.047 0.000 1.139 59 F HN 0.519 nan 8.300 nan 0.000 0.452 60 Y N 3.734 124.105 120.300 0.117 0.000 2.334 60 Y HA 0.658 5.208 4.550 -0.000 0.000 0.328 60 Y C -0.759 175.186 175.900 0.074 0.000 1.130 60 Y CA -0.917 57.204 58.100 0.035 0.000 1.163 60 Y CB 1.093 39.561 38.460 0.012 0.000 1.207 60 Y HN 0.463 nan 8.280 nan 0.000 0.471 61 I N 8.112 128.356 120.570 -0.542 0.000 2.439 61 I HA 0.284 4.454 4.170 -0.000 0.000 0.283 61 I C -1.997 173.673 176.117 -0.744 0.000 1.023 61 I CA -2.071 58.969 61.300 -0.434 0.000 1.100 61 I CB 2.090 39.897 38.000 -0.321 0.000 1.238 61 I HN 0.520 nan 8.210 nan 0.000 0.445 62 P HA 0.029 nan 4.420 nan 0.000 0.221 62 P C 0.048 177.216 177.300 -0.220 0.000 1.155 62 P CA 0.946 63.823 63.100 -0.373 0.000 0.812 62 P CB 0.473 32.108 31.700 -0.109 0.000 0.801 63 D N -0.719 119.578 120.400 -0.172 0.000 2.849 63 D HA 0.172 4.812 4.640 -0.000 0.000 0.314 63 D C -0.479 175.753 176.300 -0.113 0.000 1.210 63 D CA -0.492 53.439 54.000 -0.114 0.000 0.756 63 D CB 0.068 40.823 40.800 -0.075 0.000 1.222 63 D HN -0.099 nan 8.370 nan 0.000 0.521 64 M N 2.724 122.240 119.600 -0.140 0.000 2.261 64 M HA 0.019 4.499 4.480 -0.000 0.000 0.350 64 M C -0.203 176.029 176.300 -0.114 0.000 1.343 64 M CA 0.405 55.620 55.300 -0.141 0.000 1.003 64 M CB 0.036 32.536 32.600 -0.168 0.000 1.848 64 M HN 0.255 nan 8.290 nan 0.000 0.456 65 N N 1.259 119.900 118.700 -0.099 0.000 2.629 65 N HA 0.405 5.145 4.740 -0.000 0.000 0.279 65 N C 0.032 175.500 175.510 -0.071 0.000 1.344 65 N CA -0.342 52.658 53.050 -0.084 0.000 0.789 65 N CB 0.790 39.241 38.487 -0.061 0.000 1.508 65 N HN 0.482 nan 8.380 nan 0.000 0.516 66 S N -0.526 115.140 115.700 -0.055 0.000 2.420 66 S HA -0.136 4.334 4.470 -0.000 0.000 0.237 66 S C 1.234 175.845 174.600 0.018 0.000 1.023 66 S CA 1.266 59.454 58.200 -0.020 0.000 0.991 66 S CB -0.362 62.833 63.200 -0.009 0.000 0.792 66 S HN 0.569 nan 8.310 nan 0.000 0.488 67 R N -0.281 120.228 120.500 0.014 0.000 2.275 67 R HA 0.261 4.601 4.340 -0.000 0.000 0.199 67 R C 1.770 178.098 176.300 0.047 0.000 0.989 67 R CA 0.754 56.890 56.100 0.061 0.000 1.016 67 R CB -0.087 30.241 30.300 0.047 0.000 0.918 67 R HN 0.477 nan 8.270 nan 0.000 0.473 68 M N -0.038 119.513 119.600 -0.082 0.000 2.371 68 M HA 0.214 4.694 4.480 -0.000 0.000 0.246 68 M C 0.198 176.380 176.300 -0.197 0.000 1.103 68 M CA -0.234 54.869 55.300 -0.328 0.000 1.010 68 M CB 0.959 33.436 32.600 -0.205 0.000 1.457 68 M HN -0.023 nan 8.290 nan 0.000 0.486 69 A N 0.993 123.818 122.820 0.008 0.000 2.362 69 A HA 0.675 4.995 4.320 -0.000 0.000 0.276 69 A C 0.571 178.216 177.584 0.101 0.000 1.153 69 A CA 0.386 52.472 52.037 0.081 0.000 0.813 69 A CB 0.001 19.035 19.000 0.056 0.000 1.081 69 A HN 0.522 nan 8.150 nan 0.000 0.507 70 G N 0.626 109.439 108.800 0.022 0.000 2.356 70 G HA2 0.331 4.291 3.960 -0.000 0.000 0.266 70 G HA3 0.331 4.291 3.960 -0.000 0.000 0.266 70 G C -1.155 173.756 174.900 0.019 0.000 1.312 70 G CA -0.459 44.437 45.100 -0.340 0.000 0.922 70 G HN 0.902 nan 8.290 nan 0.000 0.480 71 Q N -0.329 119.374 119.800 -0.161 0.000 2.293 71 Q HA 0.680 5.020 4.340 -0.000 0.000 0.261 71 Q C -1.507 174.438 176.000 -0.092 0.000 0.960 71 Q CA -0.650 55.145 55.803 -0.013 0.000 0.882 71 Q CB 1.238 29.936 28.738 -0.068 0.000 1.275 71 Q HN 0.476 nan 8.270 nan 0.000 0.445 72 Y N 0.441 120.768 120.300 0.044 0.000 2.549 72 Y HA 0.565 5.115 4.550 -0.000 0.000 0.339 72 Y C 0.113 175.998 175.900 -0.024 0.000 1.053 72 Y CA -0.428 57.687 58.100 0.025 0.000 1.105 72 Y CB 2.406 40.833 38.460 -0.054 0.000 1.258 72 Y HN 0.718 nan 8.280 nan 0.000 0.478 73 S N 0.010 115.780 115.700 0.117 0.000 2.625 73 S HA 0.705 5.175 4.470 -0.000 0.000 0.271 73 S C -1.616 172.963 174.600 -0.034 0.000 1.161 73 S CA -0.871 57.348 58.200 0.030 0.000 0.820 73 S CB 1.504 64.702 63.200 -0.003 0.000 1.137 73 S HN 0.953 nan 8.310 nan 0.000 0.470 74 c N 2.213 120.798 118.600 -0.025 0.000 2.626 74 c HA 0.904 5.474 4.570 -0.000 0.000 0.310 74 c C -0.775 173.324 174.090 0.016 0.000 1.191 74 c CA -0.754 55.577 56.329 0.003 0.000 1.517 74 c CB -0.232 42.377 42.510 0.166 0.000 2.102 74 c HN 1.019 nan 8.230 nan 0.000 0.479 75 I N 3.206 123.775 120.570 -0.002 0.000 2.934 75 I HA 0.899 5.069 4.170 -0.000 0.000 0.306 75 I C -1.195 175.128 176.117 0.344 0.000 1.110 75 I CA -0.879 60.484 61.300 0.105 0.000 1.019 75 I CB 2.090 40.057 38.000 -0.056 0.000 1.227 75 I HN 0.835 nan 8.210 nan 0.000 0.434 76 Y N 1.118 121.528 120.300 0.183 0.000 2.615 76 Y HA 0.780 5.330 4.550 -0.000 0.000 0.341 76 Y C -1.244 174.505 175.900 -0.250 0.000 1.089 76 Y CA -1.289 56.745 58.100 -0.110 0.000 1.049 76 Y CB 1.419 39.415 38.460 -0.774 0.000 1.296 76 Y HN 0.840 nan 8.280 nan 0.000 0.470 77 R N 1.419 121.611 120.500 -0.514 0.000 2.621 77 R HA 0.814 5.154 4.340 -0.000 0.000 0.292 77 R C -2.335 173.750 176.300 -0.359 0.000 0.969 77 R CA -0.902 54.688 56.100 -0.851 0.000 0.887 77 R CB 2.163 31.530 30.300 -1.554 0.000 1.180 77 R HN 0.738 nan 8.270 nan 0.000 0.450 78 V N 5.161 124.901 119.914 -0.291 0.000 2.419 78 V HA 0.588 4.708 4.120 -0.000 0.000 0.287 78 V C 0.711 176.710 176.094 -0.159 0.000 1.017 78 V CA 0.365 62.586 62.300 -0.131 0.000 0.844 78 V CB 0.646 32.459 31.823 -0.015 0.000 1.011 78 V HN 1.164 nan 8.190 nan 0.000 0.429 79 G N 4.824 113.537 108.800 -0.146 0.000 2.554 79 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.253 79 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.253 79 G C 0.407 175.198 174.900 -0.181 0.000 1.172 79 G CA 0.354 45.381 45.100 -0.122 0.000 0.950 79 G HN 0.521 nan 8.290 nan 0.000 0.557 80 E N 0.025 120.133 120.200 -0.153 0.000 2.476 80 E HA 0.240 4.590 4.350 -0.000 0.000 0.199 80 E C 0.381 176.858 176.600 -0.205 0.000 1.021 80 E CA 0.117 56.428 56.400 -0.149 0.000 0.907 80 E CB 0.335 30.001 29.700 -0.057 0.000 0.974 80 E HN 0.252 nan 8.360 nan 0.000 0.489 81 L N 0.649 121.732 121.223 -0.233 0.000 2.292 81 L HA 0.268 4.608 4.340 -0.000 0.000 0.284 81 L C -0.137 176.526 176.870 -0.345 0.000 1.065 81 L CA -0.466 54.265 54.840 -0.183 0.000 0.806 81 L CB 0.170 42.162 42.059 -0.111 0.000 1.175 81 L HN -0.033 nan 8.230 nan 0.000 0.431 82 W N 1.409 122.636 121.300 -0.122 0.000 2.381 82 W HA 0.533 5.193 4.660 -0.000 0.000 0.329 82 W C 0.781 177.143 176.519 -0.262 0.000 1.157 82 W CA -0.318 56.911 57.345 -0.192 0.000 1.240 82 W CB 1.286 30.672 29.460 -0.124 0.000 1.199 82 W HN 0.652 nan 8.180 nan 0.000 0.579 83 S N 1.549 117.127 115.700 -0.203 0.000 2.608 83 S HA 0.181 4.651 4.470 -0.000 0.000 0.261 83 S C 0.224 174.777 174.600 -0.079 0.000 1.314 83 S CA -0.834 57.190 58.200 -0.293 0.000 0.992 83 S CB 0.679 63.456 63.200 -0.705 0.000 0.935 83 S HN 0.445 nan 8.310 nan 0.000 0.564 84 E N 1.517 121.689 120.200 -0.047 0.000 2.422 84 E HA 0.238 4.588 4.350 -0.000 0.000 0.260 84 E C -2.261 174.343 176.600 0.007 0.000 1.108 84 E CA -1.737 54.661 56.400 -0.004 0.000 0.943 84 E CB -0.634 29.078 29.700 0.018 0.000 0.961 84 E HN 0.471 nan 8.360 nan 0.000 0.443 85 P HA -0.047 nan 4.420 nan 0.000 0.268 85 P C -0.029 177.306 177.300 0.059 0.000 1.208 85 P CA 0.092 63.194 63.100 0.004 0.000 0.777 85 P CB 0.467 32.160 31.700 -0.011 0.000 0.875 86 S N 1.807 117.555 115.700 0.079 0.000 2.617 86 S HA 0.074 4.544 4.470 -0.000 0.000 0.255 86 S C 0.260 174.916 174.600 0.094 0.000 1.318 86 S CA -0.536 57.736 58.200 0.120 0.000 0.978 86 S CB -0.613 62.654 63.200 0.112 0.000 0.961 86 S HN 0.593 nan 8.310 nan 0.000 0.582 87 N N -0.343 118.428 118.700 0.119 0.000 2.305 87 N HA 0.128 4.868 4.740 -0.000 0.000 0.232 87 N C -0.746 174.789 175.510 0.041 0.000 1.274 87 N CA -0.409 52.695 53.050 0.090 0.000 0.870 87 N CB -0.170 38.393 38.487 0.126 0.000 1.105 87 N HN 0.579 nan 8.380 nan 0.000 0.436 88 L N 0.793 122.040 121.223 0.040 0.000 2.257 88 L HA 0.329 4.669 4.340 -0.000 0.000 0.290 88 L C -0.439 176.453 176.870 0.037 0.000 1.044 88 L CA -1.016 53.847 54.840 0.038 0.000 0.810 88 L CB 0.765 42.845 42.059 0.036 0.000 1.193 88 L HN 0.547 nan 8.230 nan 0.000 0.425 89 L N 3.746 125.002 121.223 0.055 0.000 2.282 89 L HA 0.417 4.757 4.340 -0.000 0.000 0.288 89 L C -0.438 176.508 176.870 0.126 0.000 1.033 89 L CA 0.059 54.923 54.840 0.040 0.000 0.807 89 L CB 1.165 43.219 42.059 -0.008 0.000 1.209 89 L HN 0.425 nan 8.230 nan 0.000 0.423 90 D N 5.237 125.683 120.400 0.077 0.000 2.274 90 D HA 0.260 4.900 4.640 -0.000 0.000 0.239 90 D C -0.648 175.771 176.300 0.197 0.000 1.104 90 D CA -0.243 53.872 54.000 0.191 0.000 0.840 90 D CB 1.936 42.829 40.800 0.155 0.000 1.100 90 D HN 0.275 nan 8.370 nan 0.000 0.477 91 L N 2.833 124.219 121.223 0.271 0.000 2.307 91 L HA 0.279 4.619 4.340 -0.000 0.000 0.282 91 L C 0.005 176.981 176.870 0.176 0.000 1.051 91 L CA -0.734 54.208 54.840 0.170 0.000 0.804 91 L CB 1.590 43.657 42.059 0.013 0.000 1.197 91 L HN 0.178 nan 8.230 nan 0.000 0.431 92 V N 2.694 122.591 119.914 -0.028 0.000 2.815 92 V HA 0.729 4.849 4.120 -0.000 0.000 0.314 92 V C -0.629 175.240 176.094 -0.376 0.000 1.064 92 V CA -0.897 61.218 62.300 -0.308 0.000 0.952 92 V CB 1.960 33.200 31.823 -0.971 0.000 1.020 92 V HN 0.463 nan 8.190 nan 0.000 0.439 93 V N 4.444 124.175 119.914 -0.304 0.000 2.439 93 V HA 0.754 4.874 4.120 -0.000 0.000 0.282 93 V C 0.625 176.562 176.094 -0.262 0.000 1.039 93 V CA 0.853 63.005 62.300 -0.246 0.000 0.913 93 V CB 1.620 33.353 31.823 -0.151 0.000 0.983 93 V HN 1.466 nan 8.190 nan 0.000 0.460 94 T N 2.220 116.638 114.554 -0.227 0.000 2.797 94 T HA 0.499 4.849 4.350 -0.000 0.000 0.267 94 T C 0.115 174.695 174.700 -0.200 0.000 0.986 94 T CA 0.012 62.055 62.100 -0.095 0.000 0.999 94 T CB 1.028 69.878 68.868 -0.029 0.000 1.508 94 T HN 0.794 nan 8.240 nan 0.000 0.595 95 E N 0.095 120.098 120.200 -0.329 0.000 2.360 95 E HA -0.140 4.210 4.350 -0.000 0.000 0.238 95 E C -0.776 175.238 176.600 -0.976 0.000 1.186 95 E CA 0.147 55.855 56.400 -1.154 0.000 0.719 95 E CB -1.152 28.061 29.700 -0.811 0.000 1.236 95 E HN 0.399 nan 8.360 nan 0.000 0.386 96 M N 0.594 119.952 119.600 -0.405 0.000 2.055 96 M HA 0.278 4.758 4.480 -0.000 0.000 0.346 96 M C 0.217 176.564 176.300 0.077 0.000 1.074 96 M CA -0.049 55.094 55.300 -0.262 0.000 1.009 96 M CB -0.737 31.788 32.600 -0.124 0.000 1.423 96 M HN 0.282 nan 8.290 nan 0.000 0.410 97 Y N -0.751 119.702 120.300 0.255 0.000 2.896 97 Y HA -0.377 4.173 4.550 -0.000 0.000 0.466 97 Y C 0.517 176.663 175.900 0.410 0.000 1.199 97 Y CA 0.398 58.627 58.100 0.216 0.000 2.510 97 Y CB -1.038 37.320 38.460 -0.170 0.000 1.232 97 Y HN 0.449 nan 8.280 nan 0.000 0.631 98 D N 1.412 122.155 120.400 0.572 0.000 2.383 98 D HA 0.331 4.971 4.640 -0.000 0.000 0.248 98 D C -0.325 176.222 176.300 0.412 0.000 1.170 98 D CA 0.303 54.530 54.000 0.379 0.000 0.977 98 D CB 0.977 41.963 40.800 0.311 0.000 1.120 98 D HN 0.256 nan 8.370 nan 0.000 0.481 99 T N 1.713 116.382 114.554 0.192 0.000 2.824 99 T HA 0.494 4.844 4.350 -0.000 0.000 0.280 99 T C -2.193 172.589 174.700 0.137 0.000 0.995 99 T CA -1.188 61.002 62.100 0.151 0.000 1.009 99 T CB 1.901 70.765 68.868 -0.007 0.000 0.955 99 T HN 0.236 nan 8.240 nan 0.000 0.452 100 P HA 0.430 nan 4.420 nan 0.000 0.283 100 P C -0.735 176.616 177.300 0.085 0.000 1.271 100 P CA -0.605 62.577 63.100 0.136 0.000 0.841 100 P CB 0.795 32.602 31.700 0.178 0.000 1.122 101 T N -1.136 113.472 114.554 0.090 0.000 2.867 101 T HA 0.606 4.956 4.350 -0.000 0.000 0.282 101 T C -0.368 174.380 174.700 0.080 0.000 1.000 101 T CA -0.748 61.392 62.100 0.067 0.000 1.042 101 T CB 0.879 69.782 68.868 0.058 0.000 0.973 101 T HN 0.300 nan 8.240 nan 0.000 0.465 102 L N 2.549 123.820 121.223 0.080 0.000 2.362 102 L HA 0.770 5.110 4.340 -0.000 0.000 0.275 102 L C -0.231 176.738 176.870 0.166 0.000 0.998 102 L CA -0.103 54.812 54.840 0.125 0.000 0.820 102 L CB 1.991 44.100 42.059 0.084 0.000 1.270 102 L HN 1.090 nan 8.230 nan 0.000 0.415 103 S N 3.685 119.526 115.700 0.235 0.000 2.632 103 S HA 0.877 5.347 4.470 -0.000 0.000 0.289 103 S C -1.269 173.484 174.600 0.254 0.000 1.115 103 S CA -0.697 57.630 58.200 0.211 0.000 0.889 103 S CB 1.893 65.183 63.200 0.150 0.000 1.116 103 S HN 0.792 nan 8.310 nan 0.000 0.486 104 V N 2.264 122.232 119.914 0.089 0.000 2.709 104 V HA 0.555 4.675 4.120 -0.000 0.000 0.308 104 V C -1.467 174.597 176.094 -0.050 0.000 1.062 104 V CA -0.480 61.700 62.300 -0.199 0.000 0.901 104 V CB 1.795 33.286 31.823 -0.553 0.000 1.003 104 V HN 1.140 nan 8.190 nan 0.000 0.425 105 H N 7.850 126.846 119.070 -0.123 0.000 2.524 105 H HA 0.584 5.140 4.556 -0.000 0.000 0.353 105 H C -2.359 172.880 175.328 -0.148 0.000 1.136 105 H CA -2.103 53.919 56.048 -0.044 0.000 1.193 105 H CB 3.010 32.857 29.762 0.142 0.000 1.558 105 H HN 0.479 nan 8.280 nan 0.000 0.515 106 P HA 0.193 nan 4.420 nan 0.000 0.240 106 P C 0.163 177.261 177.300 -0.336 0.000 1.190 106 P CA 0.469 63.053 63.100 -0.860 0.000 0.781 106 P CB 1.200 32.466 31.700 -0.723 0.000 0.931 107 G N 0.434 109.087 108.800 -0.244 0.000 2.338 107 G HA2 0.270 4.230 3.960 -0.000 0.000 0.295 107 G HA3 0.270 4.230 3.960 -0.000 0.000 0.295 107 G C -2.903 171.914 174.900 -0.139 0.000 1.461 107 G CA -0.680 44.331 45.100 -0.149 0.000 0.817 107 G HN -0.345 nan 8.290 nan 0.000 0.556 108 P HA 0.151 nan 4.420 nan 0.000 0.249 108 P C -0.112 177.180 177.300 -0.013 0.000 1.229 108 P CA 0.611 63.691 63.100 -0.034 0.000 0.788 108 P CB 0.463 32.176 31.700 0.021 0.000 1.072 109 E N 0.605 120.785 120.200 -0.032 0.000 2.191 109 E HA 0.436 4.786 4.350 -0.000 0.000 0.263 109 E C -0.468 176.109 176.600 -0.039 0.000 0.881 109 E CA -0.966 55.423 56.400 -0.019 0.000 0.757 109 E CB 2.744 32.439 29.700 -0.008 0.000 1.147 109 E HN -0.121 nan 8.360 nan 0.000 0.414 110 V N -0.054 119.843 119.914 -0.029 0.000 3.130 110 V HA 0.656 4.776 4.120 -0.000 0.000 0.310 110 V C -0.146 175.939 176.094 -0.016 0.000 1.158 110 V CA -1.191 61.085 62.300 -0.040 0.000 1.029 110 V CB 1.542 33.325 31.823 -0.066 0.000 1.057 110 V HN 0.695 nan 8.190 nan 0.000 0.436 111 I N -0.372 120.187 120.570 -0.018 0.000 2.664 111 I HA 0.674 4.844 4.170 -0.000 0.000 0.308 111 I C 0.473 176.591 176.117 0.001 0.000 0.984 111 I CA -0.320 60.978 61.300 -0.003 0.000 1.213 111 I CB 1.696 39.693 38.000 -0.005 0.000 1.379 111 I HN 0.655 nan 8.210 nan 0.000 0.501 112 S N 3.100 118.810 115.700 0.018 0.000 2.558 112 S HA 0.321 4.791 4.470 -0.000 0.000 0.293 112 S C 1.083 175.690 174.600 0.011 0.000 1.292 112 S CA 0.643 58.859 58.200 0.027 0.000 1.063 112 S CB 0.510 63.733 63.200 0.039 0.000 0.831 112 S HN 1.300 nan 8.310 nan 0.000 0.499 113 G N 2.299 111.102 108.800 0.006 0.000 2.284 113 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 113 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 113 G C -0.210 174.677 174.900 -0.022 0.000 1.009 113 G CA -0.294 44.804 45.100 -0.004 0.000 0.625 113 G HN 0.647 nan 8.290 nan 0.000 0.501 114 E N 1.496 121.675 120.200 -0.035 0.000 2.354 114 E HA 0.358 4.708 4.350 -0.000 0.000 0.269 114 E C 0.062 176.619 176.600 -0.071 0.000 1.036 114 E CA -0.154 56.215 56.400 -0.051 0.000 0.876 114 E CB 0.637 30.298 29.700 -0.065 0.000 1.009 114 E HN 0.277 nan 8.360 nan 0.000 0.416 115 K N 1.904 122.271 120.400 -0.055 0.000 2.297 115 K HA 0.248 4.568 4.320 -0.000 0.000 0.286 115 K C -0.692 175.864 176.600 -0.073 0.000 1.053 115 K CA -0.278 55.975 56.287 -0.056 0.000 0.940 115 K CB 1.074 33.567 32.500 -0.011 0.000 1.019 115 K HN 0.177 nan 8.250 nan 0.000 0.475 116 V N 2.788 122.625 119.914 -0.128 0.000 2.495 116 V HA 0.311 4.431 4.120 -0.000 0.000 0.298 116 V C -0.306 175.669 176.094 -0.200 0.000 1.031 116 V CA -0.647 61.535 62.300 -0.197 0.000 0.871 116 V CB 2.075 33.731 31.823 -0.279 0.000 0.988 116 V HN 0.779 nan 8.190 nan 0.000 0.432 117 T N 4.851 119.259 114.554 -0.243 0.000 2.881 117 T HA 0.642 4.992 4.350 -0.000 0.000 0.290 117 T C -0.832 173.543 174.700 -0.543 0.000 1.000 117 T CA -0.231 61.674 62.100 -0.324 0.000 0.978 117 T CB 1.064 69.741 68.868 -0.319 0.000 0.997 117 T HN 0.252 nan 8.240 nan 0.000 0.443 118 F N 1.983 121.732 119.950 -0.335 0.000 2.399 118 F HA 0.625 5.151 4.527 -0.000 0.000 0.328 118 F C -0.393 175.173 175.800 -0.390 0.000 1.084 118 F CA -0.689 57.159 58.000 -0.252 0.000 1.053 118 F CB 1.106 40.009 39.000 -0.162 0.000 1.209 118 F HN 0.494 nan 8.300 nan 0.000 0.502 119 Y N 1.073 121.537 120.300 0.272 0.000 2.373 119 Y HA 0.464 5.014 4.550 0.000 0.000 0.336 119 Y C -0.448 175.516 175.900 0.107 0.000 0.979 119 Y CA -0.985 57.199 58.100 0.139 0.000 1.080 119 Y CB 1.706 40.178 38.460 0.020 0.000 1.190 119 Y HN 0.559 nan 8.280 nan 0.000 0.446 120 c N 5.029 123.722 118.600 0.154 0.000 2.351 120 c HA 0.727 5.297 4.570 -0.000 0.000 0.326 120 c C -0.421 173.527 174.090 -0.237 0.000 1.272 120 c CA -0.530 55.817 56.329 0.031 0.000 1.650 120 c CB 0.427 43.025 42.510 0.147 0.000 2.257 120 c HN 0.990 nan 8.230 nan 0.000 0.505 121 R N 4.190 124.674 120.500 -0.026 0.000 2.561 121 R HA 0.826 5.166 4.340 -0.000 0.000 0.297 121 R C -2.023 174.411 176.300 0.223 0.000 0.969 121 R CA -0.603 55.500 56.100 0.005 0.000 0.879 121 R CB 1.663 31.974 30.300 0.018 0.000 1.178 121 R HN 0.699 nan 8.270 nan 0.000 0.445 122 L N 3.098 124.538 121.223 0.362 0.000 2.565 122 L HA 0.306 4.646 4.340 -0.000 0.000 0.261 122 L C -0.361 176.650 176.870 0.236 0.000 0.932 122 L CA -0.219 54.802 54.840 0.302 0.000 0.878 122 L CB 2.212 44.454 42.059 0.306 0.000 1.333 122 L HN 0.681 nan 8.230 nan 0.000 0.409 123 D N 1.010 121.508 120.400 0.163 0.000 2.162 123 D HA 0.064 4.704 4.640 -0.000 0.000 0.205 123 D C -0.045 176.326 176.300 0.118 0.000 0.964 123 D CA 1.202 55.279 54.000 0.128 0.000 0.847 123 D CB 0.660 41.519 40.800 0.098 0.000 0.988 123 D HN 0.654 nan 8.370 nan 0.000 0.480 124 T N 0.872 115.505 114.554 0.133 0.000 3.350 124 T HA 0.637 4.987 4.350 -0.000 0.000 0.246 124 T C -0.047 174.759 174.700 0.176 0.000 1.284 124 T CA -0.449 61.730 62.100 0.131 0.000 1.329 124 T CB 0.968 69.903 68.868 0.112 0.000 1.033 124 T HN 0.087 nan 8.240 nan 0.000 0.632 125 A N 1.226 124.091 122.820 0.076 0.000 2.548 125 A HA 0.937 5.257 4.320 -0.000 0.000 0.282 125 A C 0.530 178.072 177.584 -0.071 0.000 1.288 125 A CA -0.767 51.227 52.037 -0.073 0.000 0.748 125 A CB 0.396 19.135 19.000 -0.435 0.000 1.339 125 A HN 0.408 nan 8.150 nan 0.000 0.475 126 T N -1.847 112.602 114.554 -0.174 0.000 2.793 126 T HA 0.407 4.757 4.350 -0.000 0.000 0.299 126 T C 1.145 175.784 174.700 -0.101 0.000 1.038 126 T CA 0.535 62.584 62.100 -0.084 0.000 0.948 126 T CB 0.483 69.319 68.868 -0.053 0.000 1.231 126 T HN 1.478 nan 8.240 nan 0.000 0.538 127 S N -0.830 114.894 115.700 0.039 0.000 2.603 127 S HA 0.156 4.626 4.470 -0.000 0.000 0.220 127 S C 0.636 175.361 174.600 0.208 0.000 0.967 127 S CA -0.485 57.832 58.200 0.195 0.000 0.920 127 S CB -0.677 62.664 63.200 0.235 0.000 0.773 127 S HN 0.712 nan 8.310 nan 0.000 0.529 128 M N 1.645 121.192 119.600 -0.088 0.000 2.113 128 M HA 0.560 5.040 4.480 -0.000 0.000 0.352 128 M C -1.796 174.193 176.300 -0.518 0.000 1.170 128 M CA -0.619 54.525 55.300 -0.261 0.000 1.053 128 M CB 0.469 32.947 32.600 -0.202 0.000 1.601 128 M HN 0.147 nan 8.290 nan 0.000 0.459 129 F N 4.373 124.178 119.950 -0.242 0.000 2.579 129 F HA 0.675 5.202 4.527 -0.000 0.000 0.324 129 F C -0.995 174.771 175.800 -0.057 0.000 1.058 129 F CA -0.693 57.251 58.000 -0.093 0.000 0.944 129 F CB 1.736 40.807 39.000 0.118 0.000 1.245 129 F HN 0.362 nan 8.300 nan 0.000 0.477 130 L N 2.755 124.000 121.223 0.037 0.000 2.386 130 L HA 0.581 4.921 4.340 -0.000 0.000 0.271 130 L C -1.350 175.402 176.870 -0.196 0.000 0.993 130 L CA -0.701 54.053 54.840 -0.143 0.000 0.819 130 L CB 1.916 43.625 42.059 -0.584 0.000 1.294 130 L HN 0.387 nan 8.230 nan 0.000 0.414 131 L N 3.909 124.838 121.223 -0.491 0.000 2.287 131 L HA 0.623 4.963 4.340 -0.000 0.000 0.287 131 L C -1.068 175.675 176.870 -0.211 0.000 1.022 131 L CA -0.396 54.092 54.840 -0.587 0.000 0.814 131 L CB 1.472 42.821 42.059 -1.184 0.000 1.217 131 L HN 0.551 nan 8.230 nan 0.000 0.420 132 L N 5.482 126.644 121.223 -0.101 0.000 2.287 132 L HA 0.515 4.854 4.340 -0.000 0.000 0.287 132 L C -0.567 176.148 176.870 -0.258 0.000 1.022 132 L CA -0.143 54.651 54.840 -0.078 0.000 0.814 132 L CB 0.957 43.078 42.059 0.104 0.000 1.217 132 L HN 0.675 nan 8.230 nan 0.000 0.420 133 K N 4.431 124.572 120.400 -0.433 0.000 2.213 133 K HA 0.378 4.698 4.320 -0.000 0.000 0.270 133 K C -0.575 175.704 176.600 -0.534 0.000 1.002 133 K CA -0.409 55.426 56.287 -0.753 0.000 0.868 133 K CB 0.926 32.831 32.500 -0.992 0.000 1.093 133 K HN 0.776 nan 8.250 nan 0.000 0.454 134 E N 1.751 121.690 120.200 -0.435 0.000 2.280 134 E HA 0.515 4.865 4.350 -0.000 0.000 0.264 134 E C 0.126 176.593 176.600 -0.222 0.000 1.064 134 E CA 0.365 56.604 56.400 -0.267 0.000 0.900 134 E CB 1.392 30.985 29.700 -0.178 0.000 1.123 134 E HN 0.892 nan 8.360 nan 0.000 0.418 135 G N 0.658 109.374 108.800 -0.140 0.000 2.445 135 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.212 135 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.212 135 G C 0.412 175.266 174.900 -0.076 0.000 1.217 135 G CA 0.042 45.084 45.100 -0.095 0.000 1.002 135 G HN 0.548 nan 8.290 nan 0.000 0.574 136 R N 0.082 120.549 120.500 -0.056 0.000 2.062 136 R HA 0.154 4.494 4.340 -0.000 0.000 0.229 136 R C 1.664 177.948 176.300 -0.026 0.000 1.128 136 R CA 1.437 57.518 56.100 -0.031 0.000 0.960 136 R CB -0.352 29.938 30.300 -0.018 0.000 0.855 136 R HN 0.276 nan 8.270 nan 0.000 0.432 137 S N 1.132 116.808 115.700 -0.040 0.000 3.812 137 S HA 0.106 4.576 4.470 -0.000 0.000 0.195 137 S C -0.350 174.188 174.600 -0.104 0.000 1.460 137 S CA -0.265 57.942 58.200 0.010 0.000 1.052 137 S CB 0.590 63.809 63.200 0.033 0.000 1.385 137 S HN 0.101 nan 8.310 nan 0.000 0.490 138 S N 2.808 118.450 115.700 -0.096 0.000 2.429 138 S HA 0.592 5.062 4.470 -0.000 0.000 0.302 138 S C -0.524 174.004 174.600 -0.120 0.000 1.115 138 S CA -0.597 57.461 58.200 -0.236 0.000 1.095 138 S CB 0.090 63.201 63.200 -0.147 0.000 0.987 138 S HN 0.809 nan 8.310 nan 0.000 0.474 139 H N 0.232 119.273 119.070 -0.049 0.000 3.003 139 H HA 0.675 5.231 4.556 -0.000 0.000 0.327 139 H C -1.620 173.717 175.328 0.016 0.000 1.353 139 H CA -1.108 54.945 56.048 0.008 0.000 1.142 139 H CB 0.588 30.364 29.762 0.023 0.000 1.864 139 H HN 0.301 nan 8.280 nan 0.000 0.529 140 V N 1.547 121.610 119.914 0.248 0.000 2.495 140 V HA 0.383 4.503 4.120 -0.000 0.000 0.298 140 V C -0.502 175.711 176.094 0.198 0.000 1.031 140 V CA -0.751 61.665 62.300 0.192 0.000 0.871 140 V CB 1.436 33.422 31.823 0.273 0.000 0.988 140 V HN 0.730 nan 8.190 nan 0.000 0.432 141 Q N 3.130 123.012 119.800 0.137 0.000 2.309 141 Q HA 0.613 4.953 4.340 -0.000 0.000 0.264 141 Q C -0.504 175.604 176.000 0.180 0.000 1.008 141 Q CA -0.740 55.164 55.803 0.169 0.000 0.853 141 Q CB 2.843 31.717 28.738 0.226 0.000 1.314 141 Q HN 0.690 nan 8.270 nan 0.000 0.448 142 R N 0.628 121.234 120.500 0.177 0.000 2.460 142 R HA 0.736 5.075 4.340 -0.000 0.000 0.303 142 R C -0.839 175.506 176.300 0.074 0.000 0.968 142 R CA -0.290 55.857 56.100 0.078 0.000 0.889 142 R CB 1.088 31.356 30.300 -0.054 0.000 1.123 142 R HN 0.755 nan 8.270 nan 0.000 0.455 143 G N 2.248 111.006 108.800 -0.071 0.000 2.642 143 G HA2 0.521 4.481 3.960 -0.000 0.000 0.293 143 G HA3 0.521 4.481 3.960 -0.000 0.000 0.293 143 G C -1.986 172.630 174.900 -0.474 0.000 1.341 143 G CA -0.528 44.338 45.100 -0.389 0.000 0.916 143 G HN 0.469 nan 8.290 nan 0.000 0.474 144 Y N -0.825 119.433 120.300 -0.069 0.000 2.499 144 Y HA 0.774 5.324 4.550 -0.000 0.000 0.347 144 Y C 0.649 176.546 175.900 -0.005 0.000 0.987 144 Y CA -0.192 57.929 58.100 0.034 0.000 1.044 144 Y CB 2.981 41.452 38.460 0.018 0.000 1.245 144 Y HN 0.974 nan 8.280 nan 0.000 0.461 145 G N 1.480 110.425 108.800 0.241 0.000 2.519 145 G HA2 0.312 4.272 3.960 -0.000 0.000 0.292 145 G HA3 0.312 4.272 3.960 -0.000 0.000 0.292 145 G C -2.207 172.803 174.900 0.184 0.000 1.507 145 G CA -1.241 43.929 45.100 0.116 0.000 0.806 145 G HN 0.463 nan 8.290 nan 0.000 0.523 146 K N 0.866 121.332 120.400 0.110 0.000 2.285 146 K HA 0.460 4.780 4.320 -0.000 0.000 0.286 146 K C 1.107 177.775 176.600 0.114 0.000 1.072 146 K CA 0.130 56.491 56.287 0.123 0.000 0.913 146 K CB 0.650 33.195 32.500 0.075 0.000 1.067 146 K HN 0.951 nan 8.250 nan 0.000 0.479 147 V N 1.014 121.049 119.914 0.201 0.000 1.738 147 V HA -0.360 3.760 4.120 -0.000 0.000 0.060 147 V C -0.021 176.100 176.094 0.045 0.000 0.534 147 V CA 2.123 64.537 62.300 0.192 0.000 1.490 147 V CB -2.274 29.614 31.823 0.108 0.000 1.715 147 V HN 0.968 nan 8.190 nan 0.000 0.814 148 Q N -1.380 118.338 119.800 -0.137 0.000 2.352 148 Q HA 0.687 5.027 4.340 -0.000 0.000 0.270 148 Q C -1.026 174.719 176.000 -0.424 0.000 1.006 148 Q CA 0.252 55.843 55.803 -0.353 0.000 0.880 148 Q CB 2.281 30.935 28.738 -0.139 0.000 1.392 148 Q HN 0.893 nan 8.270 nan 0.000 0.401 149 A N 2.762 125.192 122.820 -0.649 0.000 2.374 149 A HA 0.682 5.002 4.320 -0.000 0.000 0.317 149 A C -1.110 176.268 177.584 -0.344 0.000 1.094 149 A CA -0.617 51.139 52.037 -0.469 0.000 0.765 149 A CB 1.410 20.083 19.000 -0.545 0.000 1.268 149 A HN 0.800 nan 8.150 nan 0.000 0.438 150 E N 0.538 120.507 120.200 -0.385 0.000 2.214 150 E HA 0.667 5.017 4.350 -0.000 0.000 0.274 150 E C -1.835 174.384 176.600 -0.634 0.000 0.977 150 E CA -0.453 55.714 56.400 -0.389 0.000 0.827 150 E CB 1.182 30.759 29.700 -0.205 0.000 1.130 150 E HN 0.380 nan 8.360 nan 0.000 0.394 151 F N 2.641 122.459 119.950 -0.220 0.000 2.691 151 F HA 0.310 4.836 4.527 -0.000 0.000 0.371 151 F C -2.258 173.480 175.800 -0.103 0.000 1.159 151 F CA -2.162 55.784 58.000 -0.091 0.000 1.174 151 F CB 1.825 40.820 39.000 -0.008 0.000 1.419 151 F HN 0.306 nan 8.300 nan 0.000 0.514 152 P HA 0.102 nan 4.420 nan 0.000 0.276 152 P C 0.214 177.540 177.300 0.044 0.000 1.235 152 P CA -0.251 62.837 63.100 -0.020 0.000 0.772 152 P CB 1.921 33.597 31.700 -0.039 0.000 0.871 153 L N 2.566 123.792 121.223 0.006 0.000 2.477 153 L HA 0.272 4.612 4.340 -0.000 0.000 0.220 153 L C 1.589 178.427 176.870 -0.053 0.000 1.106 153 L CA 1.345 56.188 54.840 0.005 0.000 0.851 153 L CB -1.448 40.559 42.059 -0.086 0.000 0.994 153 L HN 0.789 nan 8.230 nan 0.000 0.462 154 G N -0.279 108.486 108.800 -0.058 0.000 2.698 154 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.233 154 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.233 154 G C -2.452 172.384 174.900 -0.108 0.000 1.352 154 G CA -0.739 44.328 45.100 -0.055 0.000 0.879 154 G HN 0.078 nan 8.290 nan 0.000 0.567 155 P HA 0.365 nan 4.420 nan 0.000 0.261 155 P C 0.580 177.811 177.300 -0.115 0.000 1.203 155 P CA 0.267 63.327 63.100 -0.067 0.000 0.767 155 P CB 0.662 32.352 31.700 -0.016 0.000 0.785 156 V N 1.838 121.649 119.914 -0.171 0.000 2.904 156 V HA 0.712 4.832 4.120 -0.000 0.000 0.305 156 V C 0.469 176.629 176.094 0.111 0.000 1.067 156 V CA -0.230 61.923 62.300 -0.245 0.000 1.044 156 V CB 1.021 32.697 31.823 -0.245 0.000 1.050 156 V HN 0.622 nan 8.190 nan 0.000 0.475 157 T N -0.813 114.012 114.554 0.451 0.000 2.804 157 T HA 0.398 4.748 4.350 -0.000 0.000 0.272 157 T C 1.163 176.007 174.700 0.240 0.000 0.986 157 T CA 0.171 62.428 62.100 0.261 0.000 0.999 157 T CB 0.958 69.938 68.868 0.187 0.000 1.307 157 T HN 1.050 nan 8.240 nan 0.000 0.586 158 T N -1.369 113.263 114.554 0.129 0.000 2.977 158 T HA 0.027 4.377 4.350 -0.000 0.000 0.271 158 T C 2.181 176.930 174.700 0.081 0.000 1.105 158 T CA 0.869 63.028 62.100 0.098 0.000 1.116 158 T CB -0.896 68.008 68.868 0.060 0.000 0.878 158 T HN 0.844 nan 8.240 nan 0.000 0.509 159 A N 1.352 124.194 122.820 0.035 0.000 2.121 159 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 159 A C 2.055 179.578 177.584 -0.101 0.000 1.154 159 A CA 0.911 52.907 52.037 -0.068 0.000 0.679 159 A CB -0.761 18.145 19.000 -0.156 0.000 0.795 159 A HN 0.715 nan 8.150 nan 0.000 0.458 160 H N -0.282 118.870 119.070 0.137 0.000 2.551 160 H HA 0.094 4.649 4.556 -0.000 0.000 0.266 160 H C 0.268 175.749 175.328 0.256 0.000 0.964 160 H CA 0.015 56.194 56.048 0.218 0.000 1.180 160 H CB 0.042 29.925 29.762 0.202 0.000 1.408 160 H HN 0.486 nan 8.280 nan 0.000 0.563 161 R N 0.913 121.561 120.500 0.246 0.000 2.638 161 R HA 0.233 4.573 4.340 -0.000 0.000 0.268 161 R C 0.584 176.968 176.300 0.139 0.000 1.006 161 R CA 0.890 57.107 56.100 0.194 0.000 1.088 161 R CB 0.371 30.737 30.300 0.110 0.000 0.950 161 R HN 0.372 nan 8.270 nan 0.000 0.419 162 G N 0.260 109.141 108.800 0.136 0.000 2.356 162 G HA2 0.043 4.003 3.960 -0.000 0.000 0.300 162 G HA3 0.043 4.003 3.960 -0.000 0.000 0.300 162 G C -1.384 173.497 174.900 -0.032 0.000 1.331 162 G CA -0.967 44.102 45.100 -0.052 0.000 0.905 162 G HN 0.406 nan 8.290 nan 0.000 0.587 163 T N 1.191 115.633 114.554 -0.186 0.000 2.756 163 T HA 0.601 4.951 4.350 -0.000 0.000 0.290 163 T C -1.067 173.458 174.700 -0.292 0.000 0.985 163 T CA 0.068 62.107 62.100 -0.101 0.000 0.955 163 T CB 0.515 69.343 68.868 -0.068 0.000 0.930 163 T HN 0.361 nan 8.240 nan 0.000 0.451 164 Y N 2.289 122.484 120.300 -0.176 0.000 2.342 164 Y HA 0.631 5.181 4.550 -0.000 0.000 0.334 164 Y C 0.969 176.704 175.900 -0.274 0.000 1.067 164 Y CA -1.021 56.872 58.100 -0.344 0.000 1.128 164 Y CB 1.172 39.157 38.460 -0.791 0.000 1.200 164 Y HN 0.367 nan 8.280 nan 0.000 0.464 165 R N 1.424 121.840 120.500 -0.139 0.000 2.837 165 R HA 0.788 5.128 4.340 -0.000 0.000 0.271 165 R C -1.297 174.876 176.300 -0.212 0.000 0.993 165 R CA -0.838 55.158 56.100 -0.174 0.000 0.931 165 R CB 1.865 32.047 30.300 -0.196 0.000 1.206 165 R HN 0.897 nan 8.270 nan 0.000 0.474 166 c N -0.325 118.118 118.600 -0.261 0.000 2.667 166 c HA 0.846 5.416 4.570 -0.000 0.000 0.323 166 c C -1.080 172.830 174.090 -0.301 0.000 1.214 166 c CA -0.997 55.224 56.329 -0.179 0.000 1.721 166 c CB 0.631 43.085 42.510 -0.093 0.000 2.275 166 c HN 0.661 nan 8.230 nan 0.000 0.491 167 F N 0.723 120.658 119.950 -0.025 0.000 2.551 167 F HA 0.698 5.225 4.527 -0.000 0.000 0.316 167 F C 0.893 176.642 175.800 -0.084 0.000 1.089 167 F CA 0.242 58.227 58.000 -0.025 0.000 0.915 167 F CB 2.070 41.014 39.000 -0.094 0.000 1.186 167 F HN 1.091 nan 8.300 nan 0.000 0.456 168 G N 0.313 109.136 108.800 0.037 0.000 2.557 168 G HA2 0.592 4.551 3.960 -0.000 0.000 0.292 168 G HA3 0.592 4.551 3.960 -0.000 0.000 0.292 168 G C -1.025 173.607 174.900 -0.446 0.000 1.237 168 G CA -0.514 44.324 45.100 -0.437 0.000 0.978 168 G HN 0.762 nan 8.290 nan 0.000 0.498 169 S N -2.039 113.262 115.700 -0.664 0.000 2.564 169 S HA 0.467 4.936 4.470 -0.000 0.000 0.274 169 S C -0.498 173.811 174.600 -0.487 0.000 1.124 169 S CA -0.763 57.194 58.200 -0.405 0.000 0.869 169 S CB 1.532 64.549 63.200 -0.305 0.000 1.105 169 S HN 0.500 nan 8.310 nan 0.000 0.472 170 Y N 1.465 121.863 120.300 0.163 0.000 2.507 170 Y HA 0.309 4.859 4.550 -0.000 0.000 0.263 170 Y C 0.851 176.839 175.900 0.147 0.000 1.093 170 Y CA 0.258 58.453 58.100 0.160 0.000 1.285 170 Y CB 0.216 38.834 38.460 0.265 0.000 1.115 170 Y HN 0.948 nan 8.280 nan 0.000 0.533 171 N N -2.629 116.240 118.700 0.283 0.000 3.020 171 N HA 0.104 4.844 4.740 -0.000 0.000 0.248 171 N C -0.441 175.228 175.510 0.264 0.000 1.480 171 N CA -0.697 52.495 53.050 0.237 0.000 0.874 171 N CB 0.007 38.638 38.487 0.240 0.000 1.433 171 N HN -0.244 nan 8.380 nan 0.000 0.530 172 N N -1.007 117.826 118.700 0.222 0.000 2.443 172 N HA -0.120 4.620 4.740 -0.000 0.000 0.184 172 N C -0.126 175.486 175.510 0.170 0.000 1.037 172 N CA 1.209 54.361 53.050 0.169 0.000 0.896 172 N CB -0.168 38.348 38.487 0.048 0.000 0.959 172 N HN 0.565 nan 8.380 nan 0.000 0.442 173 H N -1.204 118.026 119.070 0.265 0.000 2.755 173 H HA 0.418 4.974 4.556 -0.000 0.000 0.273 173 H C -0.146 175.177 175.328 -0.008 0.000 1.055 173 H CA -0.126 55.982 56.048 0.101 0.000 1.191 173 H CB 0.862 30.674 29.762 0.084 0.000 1.536 173 H HN 0.052 nan 8.280 nan 0.000 0.529 174 A N 0.699 123.701 122.820 0.304 0.000 2.340 174 A HA 0.446 4.766 4.320 -0.000 0.000 0.297 174 A C -1.451 176.469 177.584 0.559 0.000 1.195 174 A CA -0.678 51.524 52.037 0.275 0.000 0.769 174 A CB 0.614 19.779 19.000 0.274 0.000 1.163 174 A HN 0.174 nan 8.150 nan 0.000 0.472 175 W N 1.169 122.536 121.300 0.111 0.000 2.655 175 W HA 0.637 5.297 4.660 -0.000 0.000 0.358 175 W C 0.940 177.616 176.519 0.260 0.000 1.100 175 W CA -1.107 56.309 57.345 0.117 0.000 1.195 175 W CB 1.111 30.548 29.460 -0.038 0.000 1.403 175 W HN 0.825 nan 8.180 nan 0.000 0.589 176 S N 0.235 116.271 115.700 0.561 0.000 2.633 176 S HA 0.414 4.884 4.470 -0.000 0.000 0.257 176 S C -0.025 174.861 174.600 0.476 0.000 1.265 176 S CA -0.496 58.048 58.200 0.574 0.000 0.980 176 S CB 0.091 63.549 63.200 0.430 0.000 1.017 176 S HN 0.166 nan 8.310 nan 0.000 0.577 177 F N 2.271 122.396 119.950 0.292 0.000 2.589 177 F HA 0.247 4.774 4.527 -0.000 0.000 0.352 177 F C -1.483 174.289 175.800 -0.046 0.000 1.168 177 F CA -1.262 56.839 58.000 0.168 0.000 1.353 177 F CB -0.015 39.042 39.000 0.094 0.000 1.116 177 F HN 0.381 nan 8.300 nan 0.000 0.608 178 P HA 0.045 nan 4.420 nan 0.000 0.271 178 P C -0.649 176.486 177.300 -0.276 0.000 1.218 178 P CA -0.404 62.252 63.100 -0.740 0.000 0.780 178 P CB 0.916 32.316 31.700 -0.501 0.000 0.901 179 S N 1.821 117.341 115.700 -0.301 0.000 2.580 179 S HA 0.047 4.517 4.470 -0.000 0.000 0.266 179 S C 0.452 175.003 174.600 -0.082 0.000 1.354 179 S CA -0.457 57.674 58.200 -0.116 0.000 1.008 179 S CB -0.091 63.058 63.200 -0.086 0.000 0.898 179 S HN 0.369 nan 8.310 nan 0.000 0.555 180 E N 2.362 122.545 120.200 -0.029 0.000 2.437 180 E HA 0.172 4.522 4.350 -0.000 0.000 0.263 180 E C -1.969 174.626 176.600 -0.009 0.000 1.030 180 E CA -1.402 54.991 56.400 -0.011 0.000 0.934 180 E CB -0.160 29.545 29.700 0.008 0.000 0.943 180 E HN 0.535 nan 8.360 nan 0.000 0.444 181 P HA 0.142 nan 4.420 nan 0.000 0.277 181 P C -0.582 176.753 177.300 0.059 0.000 1.240 181 P CA -0.323 62.783 63.100 0.011 0.000 0.798 181 P CB 0.844 32.549 31.700 0.007 0.000 0.979 182 V N 2.702 122.679 119.914 0.105 0.000 2.444 182 V HA 0.301 4.421 4.120 -0.000 0.000 0.294 182 V C 0.348 176.581 176.094 0.231 0.000 1.022 182 V CA -0.635 61.775 62.300 0.183 0.000 0.850 182 V CB 1.584 33.594 31.823 0.312 0.000 0.992 182 V HN 0.503 nan 8.190 nan 0.000 0.426 183 K N 4.607 125.113 120.400 0.177 0.000 2.264 183 K HA 0.486 4.806 4.320 -0.000 0.000 0.277 183 K C -0.847 175.875 176.600 0.203 0.000 1.067 183 K CA -0.666 55.727 56.287 0.177 0.000 0.900 183 K CB 0.957 33.517 32.500 0.099 0.000 1.124 183 K HN 0.547 nan 8.250 nan 0.000 0.469 184 L N 6.801 128.205 121.223 0.302 0.000 2.278 184 L HA 0.289 4.629 4.340 -0.000 0.000 0.287 184 L C -1.222 175.751 176.870 0.171 0.000 1.072 184 L CA -0.016 54.971 54.840 0.246 0.000 0.819 184 L CB 0.441 42.710 42.059 0.350 0.000 1.176 184 L HN 0.571 nan 8.230 nan 0.000 0.435 185 L N 6.286 127.570 121.223 0.102 0.000 2.275 185 L HA 0.574 4.914 4.340 -0.000 0.000 0.288 185 L C -0.663 176.245 176.870 0.063 0.000 1.046 185 L CA -0.801 54.085 54.840 0.077 0.000 0.805 185 L CB 1.481 43.570 42.059 0.051 0.000 1.193 185 L HN 0.288 nan 8.230 nan 0.000 0.426 186 V N 1.975 121.932 119.914 0.071 0.000 2.444 186 V HA 0.373 4.493 4.120 -0.000 0.000 0.294 186 V C 0.188 176.312 176.094 0.049 0.000 1.022 186 V CA -0.464 61.873 62.300 0.062 0.000 0.850 186 V CB 1.915 33.795 31.823 0.096 0.000 0.992 186 V HN 0.767 nan 8.190 nan 0.000 0.426 187 T N 3.370 117.944 114.554 0.033 0.000 2.922 187 T HA 0.777 5.127 4.350 -0.000 0.000 0.285 187 T C 0.423 175.139 174.700 0.028 0.000 1.005 187 T CA 0.638 62.754 62.100 0.027 0.000 1.061 187 T CB 1.453 70.331 68.868 0.016 0.000 1.007 187 T HN 1.535 nan 8.240 nan 0.000 0.502 188 G N 0.000 108.815 108.800 0.025 0.000 5.446 188 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 188 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 188 G CA 0.000 45.113 45.100 0.022 0.000 0.502 188 G HN 0.000 nan 8.290 nan 0.000 0.925