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 2by9_1_X DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcGYL EGKDSCQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGAQKNKP GVYTKVcNYV SWIKQTIASN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.103 176.117 -0.023 0.000 1.063 16 I CA 0.000 61.290 61.300 -0.016 0.000 1.566 16 I CB 0.000 37.962 38.000 -0.064 0.000 1.214 17 V N 4.154 124.069 119.914 0.001 0.000 2.427 17 V HA 0.687 4.806 4.120 -0.001 0.000 0.286 17 V C 1.165 177.262 176.094 0.006 0.000 1.034 17 V CA 0.542 62.840 62.300 -0.004 0.000 0.893 17 V CB 1.299 33.124 31.823 0.005 0.000 0.982 17 V HN 1.138 nan 8.190 nan 0.000 0.452 18 G N 3.498 112.296 108.800 -0.004 0.000 2.160 18 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.251 18 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.251 18 G C 0.476 175.388 174.900 0.020 0.000 1.008 18 G CA 0.251 45.348 45.100 -0.005 0.000 0.724 18 G HN 1.290 nan 8.290 nan 0.000 0.514 19 G N -0.692 108.124 108.800 0.027 0.000 2.641 19 G HA2 0.857 4.816 3.960 -0.001 0.000 0.239 19 G HA3 0.857 4.816 3.960 -0.001 0.000 0.239 19 G C -0.321 174.652 174.900 0.121 0.000 1.402 19 G CA -0.349 44.786 45.100 0.060 0.000 1.046 19 G HN 1.345 nan 8.290 nan 0.000 0.565 20 Y N -3.122 117.157 120.300 -0.035 0.000 2.581 20 Y HA 0.676 5.225 4.550 -0.001 0.000 0.345 20 Y C -0.206 175.665 175.900 -0.047 0.000 1.036 20 Y CA -1.442 56.636 58.100 -0.036 0.000 1.042 20 Y CB 0.616 39.058 38.460 -0.029 0.000 1.289 20 Y HN 0.400 nan 8.280 nan 0.000 0.471 21 T N 1.979 116.551 114.554 0.030 0.000 2.817 21 T HA 0.074 4.424 4.350 -0.001 0.000 0.295 21 T C 0.860 175.533 174.700 -0.045 0.000 0.958 21 T CA -0.165 61.904 62.100 -0.053 0.000 1.157 21 T CB 0.175 69.052 68.868 0.015 0.000 0.898 21 T HN 0.933 nan 8.240 nan 0.000 0.536 22 c N 2.797 121.272 118.600 -0.207 0.000 2.413 22 c HA 0.320 4.889 4.570 -0.001 0.000 0.276 22 c C 1.700 175.789 174.090 -0.002 0.000 1.236 22 c CA 0.503 56.736 56.329 -0.160 0.000 1.735 22 c CB -1.636 40.730 42.510 -0.241 0.000 2.031 22 c HN 1.246 nan 8.230 nan 0.000 0.474 23 G N -0.742 108.045 108.800 -0.021 0.000 2.770 23 G HA2 0.412 4.372 3.960 -0.001 0.000 0.686 23 G HA3 0.412 4.372 3.960 -0.001 0.000 0.686 23 G C -0.533 174.359 174.900 -0.014 0.000 1.180 23 G CA -0.480 44.622 45.100 0.003 0.000 0.767 23 G HN 1.031 nan 8.290 nan 0.000 0.646 24 A N 2.169 124.991 122.820 0.005 0.000 2.524 24 A HA 0.537 4.857 4.320 -0.001 0.000 0.250 24 A C 1.456 179.042 177.584 0.002 0.000 1.078 24 A CA 0.959 53.003 52.037 0.013 0.000 0.761 24 A CB -0.150 18.866 19.000 0.027 0.000 1.012 24 A HN 1.999 nan 8.150 nan 0.000 0.500 25 N N 0.995 119.692 118.700 -0.004 0.000 2.741 25 N HA -0.198 4.542 4.740 -0.001 0.000 0.250 25 N C 0.867 176.356 175.510 -0.035 0.000 1.115 25 N CA 1.616 54.657 53.050 -0.015 0.000 0.724 25 N CB -1.821 36.670 38.487 0.006 0.000 1.090 25 N HN 1.065 nan 8.380 nan 0.000 0.558 26 T N -3.914 110.609 114.554 -0.052 0.000 3.100 26 T HA 0.225 4.575 4.350 -0.001 0.000 0.253 26 T C 0.784 175.426 174.700 -0.097 0.000 1.118 26 T CA 0.400 62.473 62.100 -0.045 0.000 1.058 26 T CB 0.398 69.255 68.868 -0.019 0.000 0.953 26 T HN 0.038 nan 8.240 nan 0.000 0.515 27 V N 3.622 123.414 119.914 -0.203 0.000 2.313 27 V HA 0.313 4.432 4.120 -0.001 0.000 0.262 27 V C -1.722 174.043 176.094 -0.548 0.000 1.011 27 V CA -1.581 60.451 62.300 -0.447 0.000 0.858 27 V CB 1.249 32.779 31.823 -0.487 0.000 1.104 27 V HN 0.188 nan 8.190 nan 0.000 0.456 28 P HA -0.091 nan 4.420 nan 0.000 0.233 28 P C 0.992 178.253 177.300 -0.065 0.000 1.167 28 P CA 0.882 63.906 63.100 -0.126 0.000 0.770 28 P CB 0.105 31.809 31.700 0.007 0.000 0.837 29 Y N -1.175 119.151 120.300 0.044 0.000 2.511 29 Y HA 0.351 4.900 4.550 -0.001 0.000 0.279 29 Y C 1.176 177.116 175.900 0.066 0.000 1.157 29 Y CA -0.997 57.135 58.100 0.054 0.000 1.300 29 Y CB -1.312 37.176 38.460 0.046 0.000 1.052 29 Y HN -0.154 nan 8.280 nan 0.000 0.529 30 Q N 2.814 122.463 119.800 -0.252 0.000 2.297 30 Q HA 0.392 4.731 4.340 -0.001 0.000 0.267 30 Q C -0.426 175.655 176.000 0.134 0.000 1.006 30 Q CA -0.402 55.370 55.803 -0.052 0.000 0.896 30 Q CB 1.145 29.744 28.738 -0.231 0.000 1.186 30 Q HN 0.359 nan 8.270 nan 0.000 0.392 31 V N 1.094 121.132 119.914 0.207 0.000 2.919 31 V HA 0.821 4.941 4.120 -0.001 0.000 0.316 31 V C -0.588 175.682 176.094 0.294 0.000 1.077 31 V CA -0.736 61.693 62.300 0.215 0.000 0.977 31 V CB 2.007 33.900 31.823 0.117 0.000 1.039 31 V HN 0.735 nan 8.190 nan 0.000 0.441 32 S N 3.100 118.874 115.700 0.123 0.000 2.451 32 S HA 0.685 5.155 4.470 -0.001 0.000 0.301 32 S C -0.624 173.869 174.600 -0.178 0.000 1.116 32 S CA -0.756 57.436 58.200 -0.014 0.000 1.093 32 S CB 0.513 63.492 63.200 -0.369 0.000 1.017 32 S HN 0.776 nan 8.310 nan 0.000 0.482 33 L N 4.862 125.856 121.223 -0.381 0.000 2.276 33 L HA 0.493 4.833 4.340 -0.001 0.000 0.286 33 L C 0.406 176.864 176.870 -0.686 0.000 1.061 33 L CA -0.561 53.931 54.840 -0.580 0.000 0.807 33 L CB 0.885 42.412 42.059 -0.887 0.000 1.177 33 L HN 0.720 nan 8.230 nan 0.000 0.429 38 G N 0.525 109.055 108.800 -0.449 0.000 2.195 38 G HA2 -0.062 3.898 3.960 -0.001 0.000 0.224 38 G HA3 -0.062 3.898 3.960 -0.001 0.000 0.224 38 G C -0.206 174.632 174.900 -0.102 0.000 0.990 38 G CA 0.599 45.559 45.100 -0.234 0.000 0.639 38 G HN 1.960 nan 8.290 nan 0.000 0.514 39 Y N -2.566 117.707 120.300 -0.045 0.000 2.638 39 Y HA 0.654 5.203 4.550 -0.001 0.000 0.334 39 Y C -0.397 175.505 175.900 0.002 0.000 1.182 39 Y CA -1.388 56.692 58.100 -0.034 0.000 1.102 39 Y CB 0.005 38.447 38.460 -0.029 0.000 1.343 39 Y HN 0.451 nan 8.280 nan 0.000 0.463 40 H N 2.656 121.726 119.070 0.000 0.000 2.964 40 H HA 0.274 4.829 4.556 -0.001 0.000 0.328 40 H C -0.007 175.412 175.328 0.152 0.000 1.030 40 H CA 0.775 56.769 56.048 -0.090 0.000 1.445 40 H CB 0.509 30.156 29.762 -0.192 0.000 1.449 40 H HN 0.674 nan 8.280 nan 0.000 0.581 41 F N 0.862 120.422 119.950 -0.650 0.000 2.880 41 F HA 0.436 4.962 4.527 -0.001 0.000 0.346 41 F C -0.626 174.927 175.800 -0.412 0.000 1.054 41 F CA -0.747 57.042 58.000 -0.352 0.000 1.151 41 F CB -0.031 38.935 39.000 -0.057 0.000 1.066 41 F HN 0.484 nan 8.300 nan 0.000 0.566 42 c N 0.669 118.552 118.600 -1.195 0.000 3.307 42 c HA 0.721 5.291 4.570 -0.001 0.000 0.333 42 c C 0.661 174.558 174.090 -0.322 0.000 1.291 42 c CA -0.629 55.371 56.329 -0.548 0.000 1.273 42 c CB 1.104 43.334 42.510 -0.467 0.000 1.580 42 c HN 0.718 nan 8.230 nan 0.000 0.481 43 G N 0.184 109.003 108.800 0.031 0.000 2.557 43 G HA2 0.770 4.729 3.960 -0.001 0.000 0.292 43 G HA3 0.770 4.729 3.960 -0.001 0.000 0.292 43 G C -0.115 174.814 174.900 0.047 0.000 1.237 43 G CA 0.332 45.525 45.100 0.156 0.000 0.978 43 G HN 1.456 nan 8.290 nan 0.000 0.498 44 G N -1.910 106.954 108.800 0.107 0.000 2.550 44 G HA2 0.523 4.483 3.960 -0.001 0.000 0.293 44 G HA3 0.523 4.483 3.960 -0.001 0.000 0.293 44 G C -1.385 173.606 174.900 0.152 0.000 1.402 44 G CA -0.327 44.830 45.100 0.095 0.000 0.784 44 G HN 0.869 nan 8.290 nan 0.000 0.482 45 S N -0.493 115.302 115.700 0.159 0.000 2.594 45 S HA 0.485 4.955 4.470 -0.001 0.000 0.296 45 S C -0.773 173.936 174.600 0.182 0.000 1.124 45 S CA -0.479 57.849 58.200 0.213 0.000 1.011 45 S CB 1.661 64.975 63.200 0.191 0.000 1.016 45 S HN 0.729 nan 8.310 nan 0.000 0.485 46 L N 4.996 126.342 121.223 0.205 0.000 2.361 46 L HA 0.415 4.755 4.340 -0.001 0.000 0.278 46 L C 0.596 177.556 176.870 0.149 0.000 1.113 46 L CA 0.349 55.291 54.840 0.169 0.000 0.849 46 L CB 0.102 42.258 42.059 0.162 0.000 1.155 46 L HN 0.817 nan 8.230 nan 0.000 0.452 47 I N 0.966 121.619 120.570 0.139 0.000 4.181 47 I HA 0.444 4.613 4.170 -0.001 0.000 0.331 47 I C -0.068 176.109 176.117 0.100 0.000 1.312 47 I CA -0.193 61.167 61.300 0.099 0.000 1.146 47 I CB 0.025 38.071 38.000 0.076 0.000 1.074 47 I HN 0.672 nan 8.210 nan 0.000 0.402 48 N N -0.033 118.752 118.700 0.141 0.000 3.308 48 N HA 0.097 4.836 4.740 -0.001 0.000 0.276 48 N C 0.407 175.997 175.510 0.133 0.000 1.533 48 N CA -0.032 53.097 53.050 0.131 0.000 0.878 48 N CB 0.501 39.068 38.487 0.135 0.000 1.566 48 N HN -0.092 nan 8.380 nan 0.000 0.546 49 S N -1.694 114.071 115.700 0.107 0.000 2.469 49 S HA -0.133 4.337 4.470 -0.001 0.000 0.238 49 S C 0.940 175.571 174.600 0.051 0.000 0.998 49 S CA 1.412 59.655 58.200 0.073 0.000 0.957 49 S CB -0.347 62.885 63.200 0.053 0.000 0.764 49 S HN 0.676 nan 8.310 nan 0.000 0.514 50 Q N -1.069 118.773 119.800 0.070 0.000 2.118 50 Q HA 0.337 4.677 4.340 -0.001 0.000 0.219 50 Q C -1.532 174.302 176.000 -0.276 0.000 0.794 50 Q CA -0.437 55.305 55.803 -0.102 0.000 1.035 50 Q CB 0.741 29.383 28.738 -0.160 0.000 1.177 50 Q HN 0.640 nan 8.270 nan 0.000 0.478 51 W N -0.253 121.050 121.300 0.006 0.000 2.998 51 W HA 0.585 5.245 4.660 -0.001 0.000 0.335 51 W C -0.992 175.538 176.519 0.018 0.000 1.110 51 W CA -0.678 56.668 57.345 0.002 0.000 1.230 51 W CB 1.555 31.003 29.460 -0.020 0.000 1.405 51 W HN -0.317 nan 8.180 nan 0.000 0.493 52 V N 3.482 123.557 119.914 0.269 0.000 2.628 52 V HA 0.589 4.708 4.120 -0.001 0.000 0.306 52 V C -0.852 175.363 176.094 0.202 0.000 1.045 52 V CA -1.162 61.252 62.300 0.189 0.000 0.905 52 V CB 1.848 33.738 31.823 0.112 0.000 0.997 52 V HN 0.323 nan 8.190 nan 0.000 0.436 53 V N 3.824 123.834 119.914 0.160 0.000 2.513 53 V HA 0.846 4.965 4.120 -0.001 0.000 0.299 53 V C -0.058 176.104 176.094 0.112 0.000 1.035 53 V CA 0.398 62.786 62.300 0.147 0.000 0.889 53 V CB 2.021 33.926 31.823 0.137 0.000 0.988 53 V HN 1.032 nan 8.190 nan 0.000 0.440 54 S N 4.328 120.083 115.700 0.091 0.000 2.840 54 S HA 0.889 5.359 4.470 -0.001 0.000 0.307 54 S C -0.430 174.170 174.600 0.000 0.000 1.180 54 S CA -0.008 58.216 58.200 0.040 0.000 0.846 54 S CB 1.724 64.931 63.200 0.012 0.000 1.233 54 S HN 1.427 nan 8.310 nan 0.000 0.548 55 A N 0.609 123.385 122.820 -0.074 0.000 2.327 55 A HA 0.724 5.044 4.320 -0.001 0.000 0.283 55 A C 1.196 178.661 177.584 -0.198 0.000 1.127 55 A CA 0.170 52.123 52.037 -0.141 0.000 0.810 55 A CB 0.294 19.141 19.000 -0.255 0.000 1.066 55 A HN 1.323 nan 8.150 nan 0.000 0.492 56 A N 1.079 123.720 122.820 -0.298 0.000 1.972 56 A HA -0.164 4.155 4.320 -0.001 0.000 0.219 56 A C 1.741 179.106 177.584 -0.365 0.000 1.169 56 A CA 1.773 53.510 52.037 -0.500 0.000 0.635 56 A CB -0.972 17.285 19.000 -1.239 0.000 0.810 56 A HN 1.089 nan 8.150 nan 0.000 0.446 57 H N -2.132 116.807 119.070 -0.220 0.000 2.559 57 H HA -0.003 4.552 4.556 -0.001 0.000 0.273 57 H C 1.224 176.616 175.328 0.107 0.000 1.000 57 H CA 1.198 57.277 56.048 0.052 0.000 1.195 57 H CB -0.598 29.254 29.762 0.150 0.000 1.368 57 H HN 0.402 nan 8.280 nan 0.000 0.592 58 c N 1.099 119.578 118.600 -0.201 0.000 2.626 58 c HA 0.066 4.635 4.570 -0.001 0.000 0.266 58 c C 0.822 174.984 174.090 0.120 0.000 1.317 58 c CA -0.697 55.632 56.329 0.000 0.000 1.716 58 c CB -2.184 40.294 42.510 -0.053 0.000 1.819 58 c HN 0.580 nan 8.230 nan 0.000 0.578 59 Y N 4.235 124.542 120.300 0.011 0.000 2.717 59 Y HA 0.313 4.863 4.550 -0.000 0.000 0.330 59 Y C 0.445 176.337 175.900 -0.012 0.000 1.217 59 Y CA 0.467 58.578 58.100 0.019 0.000 1.506 59 Y CB 0.008 38.471 38.460 0.005 0.000 1.268 59 Y HN 0.502 nan 8.280 nan 0.000 0.561 60 K N 2.633 122.333 120.400 -1.167 0.000 2.607 60 K HA 0.580 4.900 4.320 -0.001 0.000 0.287 60 K C -1.270 174.812 176.600 -0.862 0.000 0.996 60 K CA -0.726 54.862 56.287 -1.164 0.000 0.876 60 K CB 0.720 32.809 32.500 -0.685 0.000 1.496 60 K HN 0.578 nan 8.250 nan 0.000 0.415 61 S N -0.608 114.780 115.700 -0.520 0.000 2.632 61 S HA 0.554 5.023 4.470 -0.001 0.000 0.267 61 S C 0.918 175.401 174.600 -0.194 0.000 1.276 61 S CA 0.114 58.178 58.200 -0.227 0.000 0.998 61 S CB 0.702 63.849 63.200 -0.088 0.000 0.953 61 S HN 1.657 nan 8.310 nan 0.000 0.547 62 G N 0.564 109.293 108.800 -0.118 0.000 2.225 62 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.264 62 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.264 62 G C -0.162 174.670 174.900 -0.113 0.000 1.060 62 G CA 0.035 45.069 45.100 -0.110 0.000 0.833 62 G HN 0.797 nan 8.290 nan 0.000 0.498 63 I N 0.143 120.664 120.570 -0.081 0.000 2.441 63 I HA 0.262 4.431 4.170 -0.001 0.000 0.287 63 I C 0.750 176.829 176.117 -0.063 0.000 1.049 63 I CA -0.146 61.135 61.300 -0.032 0.000 1.381 63 I CB 1.438 39.450 38.000 0.020 0.000 1.409 63 I HN 0.277 nan 8.210 nan 0.000 0.523 64 Q N 5.687 125.433 119.800 -0.091 0.000 2.307 64 Q HA 0.433 4.773 4.340 -0.001 0.000 0.262 64 Q C -1.408 174.513 176.000 -0.131 0.000 0.961 64 Q CA -0.697 55.036 55.803 -0.116 0.000 0.882 64 Q CB 1.939 30.577 28.738 -0.167 0.000 1.264 64 Q HN 0.486 nan 8.270 nan 0.000 0.446 65 V N 5.042 124.904 119.914 -0.086 0.000 2.465 65 V HA 0.386 4.505 4.120 -0.001 0.000 0.279 65 V C -0.076 175.996 176.094 -0.036 0.000 1.045 65 V CA -0.311 61.948 62.300 -0.068 0.000 0.938 65 V CB 1.246 33.052 31.823 -0.029 0.000 0.986 65 V HN 0.728 nan 8.190 nan 0.000 0.467 66 R N 5.264 125.732 120.500 -0.053 0.000 2.288 66 R HA 0.542 4.882 4.340 -0.001 0.000 0.326 66 R C -1.142 175.218 176.300 0.100 0.000 0.959 66 R CA -0.715 55.408 56.100 0.038 0.000 0.834 66 R CB 1.216 31.418 30.300 -0.163 0.000 1.157 66 R HN 0.436 nan 8.270 nan 0.000 0.470 70 E N 0.593 120.897 120.200 0.175 0.000 2.331 70 E HA 0.361 4.710 4.350 -0.001 0.000 0.272 70 E C 0.085 176.870 176.600 0.309 0.000 1.036 70 E CA -0.164 56.361 56.400 0.208 0.000 0.864 70 E CB 2.538 32.314 29.700 0.126 0.000 1.035 70 E HN 0.224 nan 8.360 nan 0.000 0.408 71 D N 1.163 121.709 120.400 0.244 0.000 3.061 71 D HA -0.063 4.576 4.640 -0.001 0.000 0.243 71 D C 0.010 176.512 176.300 0.337 0.000 1.572 71 D CA -0.098 54.068 54.000 0.278 0.000 1.269 71 D CB 0.223 41.103 40.800 0.133 0.000 1.023 71 D HN 0.233 nan 8.370 nan 0.000 0.280 72 N N 1.117 119.922 118.700 0.176 0.000 2.416 72 N HA 0.039 4.779 4.740 -0.001 0.000 0.265 72 N C 1.116 176.640 175.510 0.025 0.000 1.195 72 N CA 0.007 53.131 53.050 0.123 0.000 0.943 72 N CB 0.523 39.056 38.487 0.078 0.000 1.115 72 N HN 0.427 nan 8.380 nan 0.000 0.481 73 I N 0.336 120.838 120.570 -0.113 0.000 3.444 73 I HA 0.076 4.246 4.170 -0.001 0.000 0.287 73 I C 0.532 176.567 176.117 -0.137 0.000 1.302 73 I CA 0.458 61.589 61.300 -0.282 0.000 1.368 73 I CB -0.077 37.505 38.000 -0.697 0.000 1.048 73 I HN 0.195 nan 8.210 nan 0.000 0.487 74 N N 0.763 119.429 118.700 -0.055 0.000 2.205 74 N HA 0.268 5.007 4.740 -0.001 0.000 0.201 74 N C -0.420 175.097 175.510 0.013 0.000 1.128 74 N CA 0.277 53.317 53.050 -0.017 0.000 0.867 74 N CB 1.716 40.200 38.487 -0.004 0.000 0.996 74 N HN 0.174 nan 8.380 nan 0.000 0.503 75 V N 1.002 120.931 119.914 0.024 0.000 2.760 75 V HA 0.332 4.451 4.120 -0.001 0.000 0.309 75 V C -0.080 176.040 176.094 0.044 0.000 1.077 75 V CA -0.907 61.413 62.300 0.033 0.000 0.910 75 V CB 2.736 34.577 31.823 0.030 0.000 1.008 75 V HN -0.302 nan 8.190 nan 0.000 0.424 76 V N 4.022 123.960 119.914 0.039 0.000 2.405 76 V HA 0.241 4.361 4.120 -0.001 0.000 0.264 76 V C 0.889 176.984 176.094 0.002 0.000 1.048 76 V CA 0.199 62.510 62.300 0.020 0.000 0.966 76 V CB 0.761 32.582 31.823 -0.003 0.000 1.015 76 V HN 1.037 nan 8.190 nan 0.000 0.477 77 E N 3.365 123.566 120.200 0.002 0.000 2.473 77 E HA 0.299 4.649 4.350 -0.001 0.000 0.204 77 E C 1.546 178.139 176.600 -0.011 0.000 0.994 77 E CA 0.629 57.031 56.400 0.003 0.000 0.945 77 E CB 0.910 30.623 29.700 0.022 0.000 0.990 77 E HN 1.017 nan 8.360 nan 0.000 0.493 78 G N 1.374 110.154 108.800 -0.034 0.000 2.229 78 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.189 78 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.189 78 G C 0.583 175.454 174.900 -0.048 0.000 1.000 78 G CA -0.213 44.860 45.100 -0.044 0.000 0.663 78 G HN 0.116 nan 8.290 nan 0.000 0.493 79 N N 0.719 119.396 118.700 -0.038 0.000 2.177 79 N HA 0.185 4.925 4.740 -0.001 0.000 0.218 79 N C -0.018 175.468 175.510 -0.041 0.000 1.182 79 N CA 0.098 53.130 53.050 -0.030 0.000 0.882 79 N CB 0.821 39.307 38.487 -0.002 0.000 1.052 79 N HN 0.508 nan 8.380 nan 0.000 0.519 80 E N 1.155 121.301 120.200 -0.091 0.000 2.383 80 E HA 0.148 4.497 4.350 -0.001 0.000 0.264 80 E C -0.167 176.325 176.600 -0.179 0.000 1.050 80 E CA 0.437 56.762 56.400 -0.125 0.000 0.896 80 E CB 0.796 30.308 29.700 -0.314 0.000 0.982 80 E HN 0.067 nan 8.360 nan 0.000 0.424 81 Q N 1.731 121.494 119.800 -0.062 0.000 2.310 81 Q HA 0.384 4.723 4.340 -0.001 0.000 0.270 81 Q C -1.228 174.874 176.000 0.170 0.000 1.025 81 Q CA -0.648 55.132 55.803 -0.038 0.000 0.772 81 Q CB 1.271 30.013 28.738 0.007 0.000 1.253 81 Q HN 0.361 nan 8.270 nan 0.000 0.450 82 F N 3.360 123.291 119.950 -0.032 0.000 2.388 82 F HA 0.544 5.071 4.527 -0.001 0.000 0.358 82 F C -0.038 175.737 175.800 -0.042 0.000 1.122 82 F CA -1.283 56.692 58.000 -0.042 0.000 1.056 82 F CB 0.680 39.653 39.000 -0.046 0.000 1.155 82 F HN 0.344 nan 8.300 nan 0.000 0.461 83 I N 2.177 122.822 120.570 0.124 0.000 2.512 83 I HA 0.225 4.395 4.170 -0.001 0.000 0.287 83 I C -0.104 176.009 176.117 -0.006 0.000 1.069 83 I CA -0.512 60.813 61.300 0.040 0.000 1.056 83 I CB 2.015 40.023 38.000 0.014 0.000 1.229 83 I HN 0.326 nan 8.210 nan 0.000 0.429 84 S N 3.816 119.504 115.700 -0.019 0.000 2.572 84 S HA 0.410 4.879 4.470 -0.001 0.000 0.279 84 S C 0.423 174.985 174.600 -0.062 0.000 1.341 84 S CA -0.621 57.553 58.200 -0.044 0.000 1.043 84 S CB 1.061 64.236 63.200 -0.040 0.000 0.887 84 S HN 0.687 nan 8.310 nan 0.000 0.516 85 A N 1.953 124.733 122.820 -0.067 0.000 2.440 85 A HA 0.391 4.711 4.320 -0.001 0.000 0.251 85 A C 1.245 178.780 177.584 -0.082 0.000 1.089 85 A CA -0.214 51.773 52.037 -0.084 0.000 0.779 85 A CB 0.131 19.095 19.000 -0.060 0.000 1.022 85 A HN 0.919 nan 8.150 nan 0.000 0.492 86 S N 1.072 116.703 115.700 -0.115 0.000 2.486 86 S HA 0.216 4.686 4.470 -0.001 0.000 0.220 86 S C 0.480 175.039 174.600 -0.069 0.000 1.011 86 S CA 0.629 58.773 58.200 -0.094 0.000 0.921 86 S CB -0.059 63.070 63.200 -0.118 0.000 0.785 86 S HN 0.800 nan 8.310 nan 0.000 0.517 87 K N 0.652 121.005 120.400 -0.077 0.000 2.587 87 K HA 0.442 4.762 4.320 -0.001 0.000 0.276 87 K C -1.759 174.858 176.600 0.029 0.000 0.956 87 K CA -0.243 56.035 56.287 -0.014 0.000 0.857 87 K CB 1.765 34.252 32.500 -0.022 0.000 1.431 87 K HN 0.259 nan 8.250 nan 0.000 0.420 88 S N 2.383 118.148 115.700 0.107 0.000 2.595 88 S HA 0.733 5.202 4.470 -0.001 0.000 0.281 88 S C -0.787 173.933 174.600 0.200 0.000 1.117 88 S CA -0.833 57.473 58.200 0.176 0.000 0.873 88 S CB 1.211 64.548 63.200 0.228 0.000 1.108 88 S HN 0.494 nan 8.310 nan 0.000 0.477 89 I N 1.973 122.687 120.570 0.240 0.000 2.540 89 I HA 0.284 4.453 4.170 -0.001 0.000 0.280 89 I C -0.850 175.438 176.117 0.284 0.000 1.083 89 I CA -0.868 60.576 61.300 0.240 0.000 1.080 89 I CB 1.917 40.071 38.000 0.257 0.000 1.205 89 I HN 0.451 nan 8.210 nan 0.000 0.459 90 V N 4.935 124.948 119.914 0.165 0.000 2.715 90 V HA 0.042 4.162 4.120 -0.001 0.000 0.299 90 V C 0.822 176.995 176.094 0.132 0.000 1.054 90 V CA -0.195 62.168 62.300 0.104 0.000 1.077 90 V CB 0.734 32.540 31.823 -0.030 0.000 0.972 90 V HN 0.606 nan 8.190 nan 0.000 0.484 91 H N 7.810 126.829 119.070 -0.086 0.000 3.064 91 H HA 0.004 4.559 4.556 -0.001 0.000 0.329 91 H C -1.403 173.832 175.328 -0.155 0.000 1.020 91 H CA -0.848 54.966 56.048 -0.390 0.000 1.402 91 H CB 1.507 30.897 29.762 -0.620 0.000 1.379 91 H HN 0.419 nan 8.280 nan 0.000 0.594 92 P HA -0.095 nan 4.420 nan 0.000 0.219 92 P C 0.638 177.940 177.300 0.005 0.000 1.146 92 P CA 1.026 64.010 63.100 -0.193 0.000 0.808 92 P CB 0.391 31.948 31.700 -0.239 0.000 0.779 93 S N -1.995 113.835 115.700 0.216 0.000 2.575 93 S HA 0.097 4.566 4.470 -0.001 0.000 0.237 93 S C 0.210 174.923 174.600 0.189 0.000 0.975 93 S CA -0.613 57.708 58.200 0.201 0.000 0.960 93 S CB -0.802 62.518 63.200 0.200 0.000 0.822 93 S HN 0.087 nan 8.310 nan 0.000 0.472 94 Y N 4.006 124.353 120.300 0.078 0.000 2.717 94 Y HA 0.178 4.728 4.550 0.001 0.000 0.330 94 Y C 0.183 176.077 175.900 -0.010 0.000 1.217 94 Y CA -0.362 57.740 58.100 0.004 0.000 1.506 94 Y CB 0.180 38.645 38.460 0.007 0.000 1.268 94 Y HN 0.092 nan 8.280 nan 0.000 0.561 95 N N 3.645 122.016 118.700 -0.548 0.000 2.479 95 N HA 0.078 4.817 4.740 -0.001 0.000 0.261 95 N C 0.160 175.124 175.510 -0.910 0.000 0.979 95 N CA 0.275 52.972 53.050 -0.588 0.000 0.930 95 N CB 1.452 39.772 38.487 -0.279 0.000 1.172 95 N HN 0.768 nan 8.380 nan 0.000 0.499 96 S N 3.043 118.196 115.700 -0.912 0.000 2.481 96 S HA -0.010 4.460 4.470 -0.001 0.000 0.231 96 S C 1.115 175.533 174.600 -0.304 0.000 0.996 96 S CA 0.402 58.244 58.200 -0.596 0.000 0.942 96 S CB 0.071 63.114 63.200 -0.261 0.000 0.768 96 S HN 0.495 nan 8.310 nan 0.000 0.520 97 N N 2.235 120.765 118.700 -0.283 0.000 2.173 97 N HA -0.036 4.704 4.740 -0.001 0.000 0.184 97 N C 1.957 177.306 175.510 -0.269 0.000 1.025 97 N CA 2.058 54.974 53.050 -0.224 0.000 0.852 97 N CB -0.775 37.607 38.487 -0.175 0.000 0.998 97 N HN 0.802 nan 8.380 nan 0.000 0.427 98 T N -1.481 112.909 114.554 -0.274 0.000 3.057 98 T HA 0.243 4.592 4.350 -0.001 0.000 0.254 98 T C 1.073 175.566 174.700 -0.345 0.000 1.094 98 T CA -0.052 61.873 62.100 -0.291 0.000 1.088 98 T CB 0.034 68.788 68.868 -0.190 0.000 0.934 98 T HN 0.190 nan 8.240 nan 0.000 0.497 99 L N -0.035 121.022 121.223 -0.277 0.000 4.232 99 L HA -0.175 4.164 4.340 -0.001 0.000 0.415 99 L C 0.145 177.042 176.870 0.046 0.000 1.168 99 L CA 0.136 54.921 54.840 -0.091 0.000 0.966 99 L CB -2.518 39.422 42.059 -0.198 0.000 2.052 99 L HN 0.369 nan 8.230 nan 0.000 0.887 100 N N 2.242 120.928 118.700 -0.022 0.000 2.483 100 N HA 0.107 4.846 4.740 -0.001 0.000 0.264 100 N C 0.703 176.266 175.510 0.088 0.000 1.197 100 N CA 0.674 53.748 53.050 0.040 0.000 0.927 100 N CB 0.270 38.755 38.487 -0.003 0.000 1.065 100 N HN 0.259 nan 8.380 nan 0.000 0.461 101 N N 1.112 119.855 118.700 0.072 0.000 2.780 101 N HA -0.216 4.524 4.740 -0.001 0.000 0.247 101 N C -1.330 174.146 175.510 -0.057 0.000 1.076 101 N CA 0.395 53.388 53.050 -0.095 0.000 0.688 101 N CB -1.142 37.200 38.487 -0.243 0.000 0.957 101 N HN 0.650 nan 8.380 nan 0.000 0.551 102 D N 1.360 121.766 120.400 0.009 0.000 2.551 102 D HA 0.440 5.080 4.640 -0.001 0.000 0.223 102 D C -0.029 176.171 176.300 -0.167 0.000 1.144 102 D CA 0.042 54.043 54.000 0.002 0.000 1.025 102 D CB -0.189 40.730 40.800 0.198 0.000 1.085 102 D HN 0.506 nan 8.370 nan 0.000 0.506 103 I N 2.463 122.861 120.570 -0.286 0.000 2.752 103 I HA 0.392 4.561 4.170 -0.001 0.000 0.295 103 I C -1.372 174.706 176.117 -0.065 0.000 1.219 103 I CA -0.814 60.359 61.300 -0.212 0.000 1.030 103 I CB 1.431 39.179 38.000 -0.419 0.000 1.259 103 I HN 0.181 nan 8.210 nan 0.000 0.423 104 M N 6.206 125.856 119.600 0.083 0.000 2.618 104 M HA 0.626 5.106 4.480 -0.001 0.000 0.281 104 M C -2.208 174.262 176.300 0.282 0.000 1.267 104 M CA -0.897 54.543 55.300 0.234 0.000 0.845 104 M CB 2.436 35.119 32.600 0.138 0.000 1.732 104 M HN 0.412 nan 8.290 nan 0.000 0.461 105 L N 1.892 123.306 121.223 0.318 0.000 2.346 105 L HA 0.713 5.053 4.340 -0.001 0.000 0.274 105 L C -1.187 175.888 176.870 0.342 0.000 1.007 105 L CA -0.742 54.278 54.840 0.302 0.000 0.818 105 L CB 2.343 44.507 42.059 0.175 0.000 1.284 105 L HN 0.669 nan 8.230 nan 0.000 0.424 106 I N 2.647 123.408 120.570 0.318 0.000 2.447 106 I HA 0.342 4.512 4.170 -0.001 0.000 0.287 106 I C -0.439 175.622 176.117 -0.093 0.000 1.023 106 I CA -0.594 60.781 61.300 0.124 0.000 1.083 106 I CB 2.073 40.115 38.000 0.070 0.000 1.245 106 I HN 0.485 nan 8.210 nan 0.000 0.434 107 K N 6.795 126.913 120.400 -0.470 0.000 2.156 107 K HA 0.580 4.899 4.320 -0.001 0.000 0.271 107 K C -0.924 175.386 176.600 -0.484 0.000 0.995 107 K CA -0.587 55.117 56.287 -0.972 0.000 0.890 107 K CB 1.102 32.774 32.500 -1.381 0.000 1.073 107 K HN 0.551 nan 8.250 nan 0.000 0.454 108 L N 4.833 125.800 121.223 -0.425 0.000 2.371 108 L HA 0.175 4.515 4.340 -0.001 0.000 0.272 108 L C 1.365 178.111 176.870 -0.206 0.000 1.124 108 L CA -0.233 54.468 54.840 -0.231 0.000 0.816 108 L CB 0.950 42.915 42.059 -0.157 0.000 1.129 108 L HN 0.719 nan 8.230 nan 0.000 0.448 109 K N 0.866 121.187 120.400 -0.133 0.000 2.209 109 K HA -0.078 4.241 4.320 -0.001 0.000 0.204 109 K C 0.498 177.049 176.600 -0.081 0.000 1.048 109 K CA 0.982 57.209 56.287 -0.101 0.000 0.940 109 K CB 0.084 32.544 32.500 -0.067 0.000 0.729 109 K HN 0.773 nan 8.250 nan 0.000 0.451 110 S N -1.031 114.626 115.700 -0.072 0.000 2.595 110 S HA 0.645 5.115 4.470 -0.001 0.000 0.281 110 S C -0.797 173.773 174.600 -0.050 0.000 1.117 110 S CA -1.218 56.951 58.200 -0.051 0.000 0.873 110 S CB 2.067 65.249 63.200 -0.031 0.000 1.108 110 S HN 0.098 nan 8.310 nan 0.000 0.477 111 A N 1.229 124.029 122.820 -0.033 0.000 2.440 111 A HA 0.699 5.019 4.320 -0.001 0.000 0.251 111 A C 0.767 178.347 177.584 -0.007 0.000 1.089 111 A CA -0.115 51.910 52.037 -0.019 0.000 0.779 111 A CB -0.549 18.449 19.000 -0.003 0.000 1.022 111 A HN 1.660 nan 8.150 nan 0.000 0.492 112 A N 2.468 125.290 122.820 0.003 0.000 2.445 112 A HA 0.482 4.801 4.320 -0.001 0.000 0.242 112 A C 0.680 178.275 177.584 0.017 0.000 1.075 112 A CA -0.007 52.039 52.037 0.015 0.000 0.777 112 A CB -0.048 18.970 19.000 0.030 0.000 1.013 112 A HN 0.922 nan 8.150 nan 0.000 0.493 113 S N 1.582 117.290 115.700 0.013 0.000 2.416 113 S HA 0.410 4.880 4.470 -0.001 0.000 0.287 113 S C -0.193 174.419 174.600 0.020 0.000 1.139 113 S CA -0.239 57.968 58.200 0.012 0.000 1.058 113 S CB -0.157 63.045 63.200 0.003 0.000 0.967 113 S HN 0.481 nan 8.310 nan 0.000 0.495 114 L N 4.782 126.020 121.223 0.025 0.000 2.312 114 L HA 0.551 4.891 4.340 -0.001 0.000 0.281 114 L C 0.201 177.088 176.870 0.027 0.000 1.070 114 L CA -0.506 54.354 54.840 0.033 0.000 0.805 114 L CB 0.622 42.705 42.059 0.041 0.000 1.174 114 L HN 0.730 nan 8.230 nan 0.000 0.434 115 N N -0.996 117.721 118.700 0.028 0.000 3.378 115 N HA 0.158 4.897 4.740 -0.001 0.000 0.294 115 N C 0.277 175.804 175.510 0.029 0.000 1.544 115 N CA -0.282 52.782 53.050 0.023 0.000 0.872 115 N CB 0.542 39.038 38.487 0.016 0.000 1.670 115 N HN 0.314 nan 8.380 nan 0.000 0.551 116 S N -0.448 115.267 115.700 0.024 0.000 2.382 116 S HA -0.137 4.333 4.470 -0.001 0.000 0.228 116 S C 1.368 175.985 174.600 0.029 0.000 1.027 116 S CA 0.825 59.041 58.200 0.028 0.000 0.991 116 S CB -0.473 62.740 63.200 0.022 0.000 0.823 116 S HN 0.554 nan 8.310 nan 0.000 0.469 117 R N 0.247 120.761 120.500 0.023 0.000 2.246 117 R HA 0.289 4.629 4.340 -0.001 0.000 0.199 117 R C -0.498 175.816 176.300 0.024 0.000 0.984 117 R CA 0.338 56.449 56.100 0.018 0.000 1.015 117 R CB 0.246 30.555 30.300 0.014 0.000 0.930 117 R HN 0.269 nan 8.270 nan 0.000 0.475 118 V N 0.989 120.923 119.914 0.034 0.000 2.409 118 V HA 0.637 4.756 4.120 -0.001 0.000 0.290 118 V C -0.726 175.406 176.094 0.063 0.000 1.017 118 V CA -0.751 61.578 62.300 0.048 0.000 0.841 118 V CB 1.438 33.287 31.823 0.043 0.000 1.003 118 V HN 0.188 nan 8.190 nan 0.000 0.426 119 A N 3.458 126.333 122.820 0.092 0.000 2.572 119 A HA 0.887 5.207 4.320 -0.001 0.000 0.295 119 A C -0.136 177.541 177.584 0.155 0.000 1.072 119 A CA -0.383 51.720 52.037 0.110 0.000 0.691 119 A CB 1.946 21.013 19.000 0.113 0.000 1.291 119 A HN 0.968 nan 8.150 nan 0.000 0.404 120 S N 0.367 116.141 115.700 0.124 0.000 2.603 120 S HA 0.623 5.093 4.470 -0.001 0.000 0.268 120 S C -0.086 174.574 174.600 0.099 0.000 1.317 120 S CA -0.234 58.039 58.200 0.122 0.000 1.012 120 S CB 0.820 64.071 63.200 0.086 0.000 0.926 120 S HN 1.241 nan 8.310 nan 0.000 0.539 121 I N 1.151 121.737 120.570 0.028 0.000 2.412 121 I HA 0.420 4.589 4.170 -0.001 0.000 0.296 121 I C 0.010 176.075 176.117 -0.086 0.000 0.987 121 I CA -0.128 61.087 61.300 -0.141 0.000 1.180 121 I CB 1.761 39.442 38.000 -0.532 0.000 1.340 121 I HN 0.780 nan 8.210 nan 0.000 0.455 122 S N 6.587 122.236 115.700 -0.085 0.000 2.562 122 S HA 0.388 4.857 4.470 -0.001 0.000 0.281 122 S C -0.041 174.529 174.600 -0.051 0.000 1.333 122 S CA -0.440 57.730 58.200 -0.050 0.000 1.052 122 S CB 0.201 63.377 63.200 -0.041 0.000 0.884 122 S HN 0.456 nan 8.310 nan 0.000 0.506 123 L N 4.292 125.501 121.223 -0.023 0.000 2.436 123 L HA 0.333 4.673 4.340 -0.001 0.000 0.265 123 L C -1.872 174.993 176.870 -0.008 0.000 1.168 123 L CA -1.950 52.887 54.840 -0.005 0.000 0.815 123 L CB 0.030 42.095 42.059 0.010 0.000 1.109 123 L HN 0.386 nan 8.230 nan 0.000 0.462 124 P HA 0.128 nan 4.420 nan 0.000 0.274 124 P C -0.553 176.745 177.300 -0.003 0.000 1.231 124 P CA -0.378 62.718 63.100 -0.006 0.000 0.790 124 P CB 0.760 32.460 31.700 -0.001 0.000 0.951 128 c N 2.170 120.744 118.600 -0.044 0.000 2.689 128 c HA 0.763 5.333 4.570 -0.001 0.000 0.409 128 c C 1.530 175.561 174.090 -0.098 0.000 1.293 128 c CA 0.293 56.581 56.329 -0.068 0.000 2.136 128 c CB -0.365 42.107 42.510 -0.063 0.000 2.719 128 c HN 1.120 nan 8.230 nan 0.000 0.644 129 A N 2.985 125.711 122.820 -0.156 0.000 2.286 129 A HA 0.626 4.946 4.320 -0.001 0.000 0.286 129 A C 0.335 177.805 177.584 -0.189 0.000 1.097 129 A CA -0.097 51.833 52.037 -0.178 0.000 0.821 129 A CB 0.340 19.201 19.000 -0.231 0.000 1.076 129 A HN 0.890 nan 8.150 nan 0.000 0.490 133 G N 0.527 109.288 108.800 -0.065 0.000 2.234 133 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.235 133 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.235 133 G C 0.541 175.406 174.900 -0.060 0.000 0.997 133 G CA 0.611 45.678 45.100 -0.055 0.000 0.623 133 G HN 1.767 nan 8.290 nan 0.000 0.514 134 T N 1.610 116.118 114.554 -0.076 0.000 2.867 134 T HA 0.411 4.760 4.350 -0.001 0.000 0.297 134 T C 0.355 175.014 174.700 -0.068 0.000 0.989 134 T CA 0.641 62.696 62.100 -0.074 0.000 1.159 134 T CB 1.446 70.254 68.868 -0.101 0.000 0.928 134 T HN 0.506 nan 8.240 nan 0.000 0.538 135 Q N 1.980 121.754 119.800 -0.043 0.000 2.286 135 Q HA 0.406 4.745 4.340 -0.001 0.000 0.257 135 Q C -0.978 175.009 176.000 -0.020 0.000 0.941 135 Q CA -0.181 55.606 55.803 -0.025 0.000 0.912 135 Q CB 0.377 29.117 28.738 0.003 0.000 1.192 135 Q HN 0.807 nan 8.270 nan 0.000 0.410 136 c N 2.756 121.346 118.600 -0.016 0.000 2.913 136 c HA 0.689 5.259 4.570 -0.001 0.000 0.322 136 c C -1.125 172.979 174.090 0.023 0.000 1.292 136 c CA -1.007 55.316 56.329 -0.010 0.000 1.649 136 c CB 1.213 43.697 42.510 -0.043 0.000 2.139 136 c HN 0.850 nan 8.230 nan 0.000 0.475 137 L N 2.178 123.423 121.223 0.036 0.000 2.305 137 L HA 0.714 5.053 4.340 -0.001 0.000 0.284 137 L C -0.839 176.054 176.870 0.039 0.000 1.013 137 L CA 0.005 54.882 54.840 0.062 0.000 0.819 137 L CB 0.420 42.538 42.059 0.098 0.000 1.227 137 L HN 0.572 nan 8.230 nan 0.000 0.417 138 I N 4.149 124.727 120.570 0.013 0.000 2.441 138 I HA 0.649 4.818 4.170 -0.001 0.000 0.295 138 I C -0.293 175.801 176.117 -0.037 0.000 0.994 138 I CA -0.370 60.930 61.300 0.000 0.000 1.144 138 I CB 1.978 39.977 38.000 -0.001 0.000 1.314 138 I HN 0.737 nan 8.210 nan 0.000 0.445 139 S N 3.193 118.865 115.700 -0.047 0.000 2.579 139 S HA 1.003 5.473 4.470 -0.001 0.000 0.272 139 S C -0.544 173.954 174.600 -0.170 0.000 1.141 139 S CA -0.707 57.392 58.200 -0.167 0.000 0.843 139 S CB 2.493 65.550 63.200 -0.237 0.000 1.122 139 S HN 1.140 nan 8.310 nan 0.000 0.468 140 G N -0.291 108.317 108.800 -0.320 0.000 2.313 140 G HA2 0.376 4.336 3.960 -0.001 0.000 0.296 140 G HA3 0.376 4.336 3.960 -0.001 0.000 0.296 140 G C -1.449 173.231 174.900 -0.367 0.000 1.356 140 G CA -0.797 44.134 45.100 -0.281 0.000 0.833 140 G HN 0.645 nan 8.290 nan 0.000 0.552 141 W N 1.236 122.492 121.300 -0.072 0.000 3.067 141 W HA 0.403 5.062 4.660 -0.001 0.000 0.417 141 W C 1.045 177.587 176.519 0.038 0.000 1.029 141 W CA -0.078 57.183 57.345 -0.139 0.000 1.992 141 W CB 0.811 29.973 29.460 -0.497 0.000 1.122 141 W HN 0.798 nan 8.180 nan 0.000 0.681 142 G N 1.115 110.077 108.800 0.271 0.000 2.588 142 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.278 142 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.278 142 G C 0.026 174.948 174.900 0.037 0.000 1.307 142 G CA -0.436 44.845 45.100 0.302 0.000 1.016 142 G HN -0.066 nan 8.290 nan 0.000 0.503 143 N N -0.755 117.815 118.700 -0.217 0.000 2.412 143 N HA -0.008 4.732 4.740 -0.001 0.000 0.254 143 N C 1.475 176.846 175.510 -0.231 0.000 1.232 143 N CA 0.768 53.473 53.050 -0.574 0.000 0.880 143 N CB 0.963 39.154 38.487 -0.493 0.000 1.076 143 N HN 0.472 nan 8.380 nan 0.000 0.458 144 T N -0.639 113.787 114.554 -0.213 0.000 3.069 144 T HA 0.245 4.595 4.350 -0.001 0.000 0.252 144 T C 0.289 174.941 174.700 -0.080 0.000 1.053 144 T CA 0.138 62.175 62.100 -0.106 0.000 0.964 144 T CB 0.081 68.904 68.868 -0.076 0.000 1.005 144 T HN 0.340 nan 8.240 nan 0.000 0.532 145 K N 1.249 121.590 120.400 -0.099 0.000 2.259 145 K HA 0.469 4.788 4.320 -0.001 0.000 0.252 145 K C 0.648 177.226 176.600 -0.038 0.000 0.936 145 K CA -0.338 55.914 56.287 -0.057 0.000 0.810 145 K CB 1.962 34.429 32.500 -0.055 0.000 1.143 145 K HN 0.127 nan 8.250 nan 0.000 0.427 146 S N -0.255 115.436 115.700 -0.015 0.000 2.501 146 S HA 0.057 4.526 4.470 -0.001 0.000 0.220 146 S C 0.464 175.067 174.600 0.006 0.000 0.997 146 S CA -0.059 58.142 58.200 0.001 0.000 0.919 146 S CB 0.250 63.455 63.200 0.008 0.000 0.778 146 S HN 0.324 nan 8.310 nan 0.000 0.523 147 S N 0.927 116.627 115.700 0.001 0.000 2.647 147 S HA 0.731 5.201 4.470 -0.001 0.000 0.300 147 S C 0.300 174.902 174.600 0.002 0.000 1.129 147 S CA -0.264 57.940 58.200 0.006 0.000 1.029 147 S CB 1.213 64.417 63.200 0.008 0.000 1.007 147 S HN 1.037 nan 8.310 nan 0.000 0.484 148 G N 2.496 111.301 108.800 0.009 0.000 2.693 148 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.226 148 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.226 148 G C -0.699 174.197 174.900 -0.005 0.000 1.354 148 G CA -0.400 44.707 45.100 0.011 0.000 0.873 148 G HN 0.905 nan 8.290 nan 0.000 0.562 149 T N -0.113 114.438 114.554 -0.005 0.000 3.071 149 T HA 0.655 5.004 4.350 -0.001 0.000 0.311 149 T C -0.707 173.972 174.700 -0.035 0.000 1.042 149 T CA 0.420 62.502 62.100 -0.029 0.000 1.028 149 T CB 1.669 70.590 68.868 0.088 0.000 1.068 149 T HN 1.528 nan 8.240 nan 0.000 0.451 150 S N 2.478 118.084 115.700 -0.158 0.000 2.649 150 S HA 0.602 5.071 4.470 -0.001 0.000 0.274 150 S C -1.844 172.624 174.600 -0.220 0.000 1.176 150 S CA -0.588 57.563 58.200 -0.082 0.000 0.988 150 S CB 0.520 63.693 63.200 -0.045 0.000 1.071 150 S HN 0.554 nan 8.310 nan 0.000 0.478 151 Y N 4.749 125.081 120.300 0.053 0.000 2.328 151 Y HA 0.438 4.988 4.550 -0.001 0.000 0.337 151 Y C -1.310 174.630 175.900 0.067 0.000 1.008 151 Y CA -1.609 56.532 58.100 0.069 0.000 1.129 151 Y CB 1.456 39.964 38.460 0.080 0.000 1.185 151 Y HN 0.532 nan 8.280 nan 0.000 0.476 152 P HA 0.061 nan 4.420 nan 0.000 0.254 152 P C -0.073 177.311 177.300 0.140 0.000 1.494 152 P CA 0.193 63.364 63.100 0.119 0.000 0.961 152 P CB 0.423 32.161 31.700 0.064 0.000 1.493 153 D N -0.240 120.258 120.400 0.164 0.000 6.856 153 D HA -0.222 4.418 4.640 -0.001 0.000 0.213 153 D C 1.105 177.575 176.300 0.283 0.000 2.089 153 D CA 1.845 55.944 54.000 0.165 0.000 0.396 153 D CB -1.093 39.763 40.800 0.093 0.000 0.294 153 D HN 0.329 nan 8.370 nan 0.000 1.175 154 V N -1.892 118.164 119.914 0.236 0.000 2.837 154 V HA 0.529 4.649 4.120 -0.001 0.000 0.310 154 V C 0.295 176.415 176.094 0.044 0.000 1.059 154 V CA -1.253 61.182 62.300 0.225 0.000 1.004 154 V CB 1.858 33.738 31.823 0.094 0.000 1.045 154 V HN 0.031 nan 8.190 nan 0.000 0.465 155 L N 3.270 124.393 121.223 -0.167 0.000 2.453 155 L HA 0.409 4.749 4.340 -0.001 0.000 0.272 155 L C 0.212 176.804 176.870 -0.464 0.000 1.182 155 L CA 0.619 55.009 54.840 -0.749 0.000 0.858 155 L CB -0.001 41.599 42.059 -0.765 0.000 1.120 155 L HN 0.752 nan 8.230 nan 0.000 0.474 156 K N 3.982 124.089 120.400 -0.489 0.000 2.156 156 K HA 0.547 4.867 4.320 -0.001 0.000 0.250 156 K C -1.095 175.243 176.600 -0.436 0.000 0.955 156 K CA -0.435 55.626 56.287 -0.376 0.000 0.855 156 K CB 1.698 34.050 32.500 -0.245 0.000 1.101 156 K HN 0.597 nan 8.250 nan 0.000 0.434 157 c N 1.584 119.838 118.600 -0.578 0.000 2.802 157 c HA 0.668 5.237 4.570 -0.001 0.000 0.307 157 c C -1.096 172.694 174.090 -0.501 0.000 1.222 157 c CA -0.813 55.126 56.329 -0.649 0.000 1.580 157 c CB 1.419 43.296 42.510 -1.054 0.000 2.119 157 c HN 0.752 nan 8.230 nan 0.000 0.479 158 L N 2.707 123.838 121.223 -0.152 0.000 2.505 158 L HA 0.519 4.859 4.340 -0.001 0.000 0.266 158 L C -0.918 176.056 176.870 0.174 0.000 0.954 158 L CA -0.176 54.719 54.840 0.092 0.000 0.852 158 L CB 1.167 43.277 42.059 0.085 0.000 1.282 158 L HN 0.619 nan 8.230 nan 0.000 0.403 159 K N 4.008 124.570 120.400 0.271 0.000 2.227 159 K HA 0.857 5.177 4.320 -0.001 0.000 0.280 159 K C -0.851 175.893 176.600 0.240 0.000 1.041 159 K CA -0.299 56.111 56.287 0.206 0.000 0.905 159 K CB 1.516 34.124 32.500 0.181 0.000 1.068 159 K HN 0.734 nan 8.250 nan 0.000 0.470 160 A N 4.295 127.193 122.820 0.130 0.000 2.574 160 A HA 0.603 4.923 4.320 -0.001 0.000 0.297 160 A C -2.847 174.676 177.584 -0.101 0.000 1.062 160 A CA -1.492 50.553 52.037 0.015 0.000 0.686 160 A CB 1.668 20.676 19.000 0.013 0.000 1.285 160 A HN 0.428 nan 8.150 nan 0.000 0.403 161 P HA 0.512 nan 4.420 nan 0.000 0.287 161 P C -0.542 176.683 177.300 -0.124 0.000 1.270 161 P CA -0.363 62.645 63.100 -0.154 0.000 0.844 161 P CB 0.877 32.478 31.700 -0.166 0.000 1.068 162 I N 2.180 122.702 120.570 -0.081 0.000 2.648 162 I HA 0.056 4.226 4.170 -0.001 0.000 0.284 162 I C 0.866 176.967 176.117 -0.027 0.000 1.153 162 I CA -0.027 61.254 61.300 -0.033 0.000 1.426 162 I CB -0.044 37.862 38.000 -0.158 0.000 1.381 162 I HN 0.117 nan 8.210 nan 0.000 0.571 163 L N 5.235 126.479 121.223 0.035 0.000 2.375 163 L HA 0.319 4.659 4.340 -0.001 0.000 0.268 163 L C 0.690 177.580 176.870 0.033 0.000 1.058 163 L CA -0.679 54.173 54.840 0.020 0.000 0.803 163 L CB 1.373 43.451 42.059 0.032 0.000 1.212 163 L HN 0.688 nan 8.230 nan 0.000 0.451 164 S N -1.028 114.682 115.700 0.017 0.000 2.563 164 S HA -0.074 4.395 4.470 -0.001 0.000 0.284 164 S C 0.639 175.266 174.600 0.045 0.000 1.331 164 S CA -0.321 57.891 58.200 0.020 0.000 1.047 164 S CB 0.939 64.146 63.200 0.012 0.000 0.859 164 S HN 0.768 nan 8.310 nan 0.000 0.514 165 D N 2.144 122.572 120.400 0.046 0.000 2.133 165 D HA -0.190 4.450 4.640 -0.001 0.000 0.195 165 D C 2.160 178.494 176.300 0.057 0.000 0.997 165 D CA 2.157 56.194 54.000 0.063 0.000 0.840 165 D CB -0.358 40.473 40.800 0.052 0.000 0.947 165 D HN 0.711 nan 8.370 nan 0.000 0.452 166 S N -0.669 115.054 115.700 0.040 0.000 2.368 166 S HA -0.205 4.264 4.470 -0.001 0.000 0.225 166 S C 2.160 176.782 174.600 0.036 0.000 1.030 166 S CA 1.549 59.770 58.200 0.035 0.000 0.999 166 S CB -0.893 62.321 63.200 0.023 0.000 0.844 166 S HN 0.364 nan 8.310 nan 0.000 0.459 167 S N 0.670 116.389 115.700 0.032 0.000 2.383 167 S HA -0.108 4.362 4.470 -0.001 0.000 0.227 167 S C 2.123 176.747 174.600 0.040 0.000 1.026 167 S CA 0.756 58.971 58.200 0.025 0.000 0.981 167 S CB -1.348 61.862 63.200 0.017 0.000 0.818 167 S HN 0.678 nan 8.310 nan 0.000 0.472 168 c N 2.191 120.833 118.600 0.070 0.000 2.432 168 c HA 0.052 4.621 4.570 -0.001 0.000 0.277 168 c C 2.735 176.912 174.090 0.145 0.000 1.249 168 c CA 1.200 57.598 56.329 0.115 0.000 1.725 168 c CB -1.197 41.385 42.510 0.120 0.000 2.028 168 c HN 0.658 nan 8.230 nan 0.000 0.477 169 K N 0.440 120.908 120.400 0.113 0.000 2.097 169 K HA -0.094 4.226 4.320 -0.001 0.000 0.206 169 K C 2.230 178.883 176.600 0.089 0.000 1.049 169 K CA 1.742 58.099 56.287 0.117 0.000 0.933 169 K CB -0.237 32.316 32.500 0.088 0.000 0.717 169 K HN 0.430 nan 8.250 nan 0.000 0.442 170 S N 0.851 116.581 115.700 0.049 0.000 2.383 170 S HA -0.117 4.352 4.470 -0.001 0.000 0.227 170 S C 2.077 176.663 174.600 -0.023 0.000 1.026 170 S CA 1.145 59.355 58.200 0.017 0.000 0.981 170 S CB -0.136 63.067 63.200 0.005 0.000 0.818 170 S HN 0.428 nan 8.310 nan 0.000 0.472 171 A N -0.003 122.779 122.820 -0.062 0.000 1.930 171 A HA 0.031 4.351 4.320 -0.001 0.000 0.217 171 A C 0.405 177.753 177.584 -0.394 0.000 1.175 171 A CA 1.012 52.892 52.037 -0.262 0.000 0.627 171 A CB -0.280 18.505 19.000 -0.358 0.000 0.815 171 A HN 0.529 nan 8.150 nan 0.000 0.443 172 Y N -0.518 119.818 120.300 0.059 0.000 2.584 172 Y HA 0.338 4.886 4.550 -0.002 0.000 0.358 172 Y C -2.726 173.239 175.900 0.108 0.000 1.028 172 Y CA -3.369 54.801 58.100 0.116 0.000 1.148 172 Y CB 0.373 38.944 38.460 0.185 0.000 1.126 172 Y HN 0.092 nan 8.280 nan 0.000 0.658 173 P HA 0.082 nan 4.420 nan 0.000 0.262 173 P C 1.049 178.425 177.300 0.127 0.000 1.182 173 P CA 1.483 64.656 63.100 0.121 0.000 0.761 173 P CB 0.786 32.529 31.700 0.072 0.000 0.795 174 G N 2.891 111.753 108.800 0.103 0.000 2.162 174 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.260 174 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.260 174 G C 0.653 175.602 174.900 0.082 0.000 0.976 174 G CA 0.383 45.529 45.100 0.076 0.000 0.655 174 G HN 0.580 nan 8.290 nan 0.000 0.533 175 Q N -1.070 118.817 119.800 0.144 0.000 2.245 175 Q HA 0.362 4.702 4.340 -0.001 0.000 0.250 175 Q C 0.588 176.721 176.000 0.222 0.000 0.830 175 Q CA -0.144 55.752 55.803 0.155 0.000 0.950 175 Q CB 1.128 30.014 28.738 0.246 0.000 1.124 175 Q HN 0.482 nan 8.270 nan 0.000 0.502 176 I N 2.748 123.445 120.570 0.212 0.000 2.304 176 I HA 0.166 4.336 4.170 -0.001 0.000 0.291 176 I C 0.793 176.990 176.117 0.133 0.000 1.018 176 I CA 0.034 61.450 61.300 0.194 0.000 1.260 176 I CB 0.625 38.725 38.000 0.167 0.000 1.390 176 I HN 0.081 nan 8.210 nan 0.000 0.475 177 T N 1.623 116.255 114.554 0.129 0.000 2.862 177 T HA 0.212 4.562 4.350 -0.001 0.000 0.276 177 T C 1.278 176.033 174.700 0.092 0.000 0.974 177 T CA -0.178 61.977 62.100 0.092 0.000 0.966 177 T CB 1.156 70.070 68.868 0.077 0.000 1.072 177 T HN 0.581 nan 8.240 nan 0.000 0.538 178 S N 0.185 115.924 115.700 0.066 0.000 2.547 178 S HA -0.052 4.418 4.470 -0.001 0.000 0.235 178 S C 0.964 175.606 174.600 0.071 0.000 0.980 178 S CA 0.190 58.424 58.200 0.057 0.000 0.941 178 S CB -0.650 62.565 63.200 0.024 0.000 0.763 178 S HN 0.708 nan 8.310 nan 0.000 0.532 179 N N 0.799 119.558 118.700 0.097 0.000 2.251 179 N HA 0.379 5.119 4.740 -0.001 0.000 0.217 179 N C -0.489 175.144 175.510 0.205 0.000 1.124 179 N CA 0.220 53.361 53.050 0.151 0.000 0.843 179 N CB 0.340 38.934 38.487 0.179 0.000 1.024 179 N HN 0.523 nan 8.380 nan 0.000 0.501 180 M N 0.295 120.002 119.600 0.178 0.000 2.550 180 M HA 0.469 4.949 4.480 -0.001 0.000 0.292 180 M C -1.266 175.155 176.300 0.203 0.000 1.221 180 M CA -1.021 54.360 55.300 0.136 0.000 0.873 180 M CB 2.584 35.247 32.600 0.104 0.000 1.727 180 M HN -0.039 nan 8.290 nan 0.000 0.459 181 F N -1.083 118.909 119.950 0.071 0.000 2.626 181 F HA 0.880 5.406 4.527 -0.002 0.000 0.311 181 F C -1.201 174.642 175.800 0.072 0.000 1.088 181 F CA -1.074 56.962 58.000 0.060 0.000 0.949 181 F CB 0.733 39.768 39.000 0.058 0.000 1.322 181 F HN 0.517 nan 8.300 nan 0.000 0.461 182 c N 1.000 119.745 118.600 0.241 0.000 2.352 182 c HA 0.967 5.537 4.570 -0.001 0.000 0.387 182 c C 1.060 175.341 174.090 0.317 0.000 1.294 182 c CA 0.671 57.100 56.329 0.166 0.000 2.137 182 c CB 0.518 43.096 42.510 0.114 0.000 2.146 182 c HN 1.508 nan 8.230 nan 0.000 0.559 183 G N 0.081 108.813 108.800 -0.113 0.000 2.481 183 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.230 183 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.230 183 G C -1.460 173.135 174.900 -0.508 0.000 1.210 183 G CA -0.147 44.844 45.100 -0.182 0.000 0.936 183 G HN 0.702 nan 8.290 nan 0.000 0.583 184 Y N 0.060 120.394 120.300 0.057 0.000 2.332 184 Y HA 0.552 5.102 4.550 -0.000 0.000 0.325 184 Y C 1.284 177.201 175.900 0.027 0.000 1.054 184 Y CA -0.771 57.351 58.100 0.037 0.000 1.119 184 Y CB 1.531 40.011 38.460 0.033 0.000 1.168 184 Y HN 0.453 nan 8.280 nan 0.000 0.439 185 L N 1.933 123.227 121.223 0.118 0.000 2.265 185 L HA -0.167 4.173 4.340 -0.001 0.000 0.215 185 L C 2.306 179.218 176.870 0.070 0.000 1.117 185 L CA 1.272 56.151 54.840 0.066 0.000 0.782 185 L CB -0.093 41.984 42.059 0.031 0.000 0.914 185 L HN 0.728 nan 8.230 nan 0.000 0.441 186 E N 0.554 120.813 120.200 0.100 0.000 2.008 186 E HA -0.153 4.196 4.350 -0.001 0.000 0.191 186 E C 1.716 178.347 176.600 0.052 0.000 0.986 186 E CA 1.486 57.924 56.400 0.064 0.000 0.807 186 E CB -0.349 29.386 29.700 0.058 0.000 0.766 186 E HN 0.321 nan 8.360 nan 0.000 0.450 187 G N 1.021 109.835 108.800 0.025 0.000 2.253 187 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.209 187 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.209 187 G C 0.213 175.108 174.900 -0.009 0.000 0.997 187 G CA 0.121 45.218 45.100 -0.005 0.000 0.640 187 G HN 0.260 nan 8.290 nan 0.000 0.496 188 K N 0.636 121.052 120.400 0.026 0.000 2.578 188 K HA 0.598 4.918 4.320 -0.001 0.000 0.250 188 K C -1.774 174.928 176.600 0.171 0.000 0.955 188 K CA -0.698 55.623 56.287 0.056 0.000 0.825 188 K CB 2.268 34.725 32.500 -0.071 0.000 1.151 188 K HN 0.160 nan 8.250 nan 0.000 0.432 189 D N 0.383 120.863 120.400 0.134 0.000 2.755 189 D HA 0.100 4.740 4.640 -0.001 0.000 0.277 189 D C -0.858 175.513 176.300 0.119 0.000 1.261 189 D CA -0.294 53.796 54.000 0.150 0.000 0.759 189 D CB 1.460 42.329 40.800 0.115 0.000 1.279 189 D HN 0.392 nan 8.370 nan 0.000 0.420 190 S N -0.297 115.490 115.700 0.146 0.000 2.634 190 S HA 0.730 5.200 4.470 -0.001 0.000 0.261 190 S C 0.192 174.838 174.600 0.078 0.000 1.271 190 S CA -0.365 57.906 58.200 0.118 0.000 0.985 190 S CB 1.316 64.623 63.200 0.179 0.000 0.968 190 S HN 0.742 nan 8.310 nan 0.000 0.568 191 C N -0.601 118.749 119.300 0.083 0.000 3.293 191 C HA 0.500 4.960 4.460 -0.001 0.000 0.362 191 C C -1.402 173.668 174.990 0.133 0.000 1.539 191 C CA -0.532 58.534 59.018 0.080 0.000 1.201 191 C CB 0.695 28.459 27.740 0.041 0.000 1.770 191 C HN 1.017 nan 8.230 nan 0.000 0.440 192 Q N 0.826 120.716 119.800 0.150 0.000 2.304 192 Q HA 0.390 4.729 4.340 -0.001 0.000 0.315 192 Q C 1.087 177.290 176.000 0.338 0.000 1.075 192 Q CA 2.254 58.197 55.803 0.233 0.000 0.988 192 Q CB -0.010 28.875 28.738 0.245 0.000 1.146 192 Q HN 1.629 nan 8.270 nan 0.000 0.383 193 G N 2.533 111.543 108.800 0.350 0.000 2.217 193 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.246 193 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.246 193 G C 0.530 175.686 174.900 0.426 0.000 0.990 193 G CA 0.218 45.579 45.100 0.435 0.000 0.627 193 G HN 0.644 nan 8.290 nan 0.000 0.522 194 D N 0.976 121.553 120.400 0.295 0.000 2.333 194 D HA 0.166 4.806 4.640 -0.001 0.000 0.208 194 D C 1.416 177.837 176.300 0.201 0.000 0.984 194 D CA 0.756 54.896 54.000 0.233 0.000 0.873 194 D CB -0.014 40.884 40.800 0.164 0.000 0.935 194 D HN 0.365 nan 8.370 nan 0.000 0.521 195 S N -0.323 115.501 115.700 0.207 0.000 2.642 195 S HA 0.205 4.675 4.470 -0.001 0.000 0.308 195 S C 1.579 176.213 174.600 0.055 0.000 1.255 195 S CA 0.972 59.281 58.200 0.181 0.000 1.057 195 S CB 0.595 63.958 63.200 0.272 0.000 0.785 195 S HN 0.511 nan 8.310 nan 0.000 0.500 196 G N 2.286 111.104 108.800 0.030 0.000 2.253 196 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.251 196 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.251 196 G C 0.426 175.368 174.900 0.071 0.000 0.998 196 G CA 0.067 45.165 45.100 -0.004 0.000 0.621 196 G HN 1.136 nan 8.290 nan 0.000 0.524 197 G N 0.619 109.488 108.800 0.115 0.000 2.588 197 G HA2 0.663 4.622 3.960 -0.001 0.000 0.281 197 G HA3 0.663 4.622 3.960 -0.001 0.000 0.281 197 G C -2.168 172.822 174.900 0.151 0.000 1.236 197 G CA -0.436 44.746 45.100 0.137 0.000 0.969 197 G HN 0.326 nan 8.290 nan 0.000 0.504 198 P HA 0.349 nan 4.420 nan 0.000 0.281 198 P C -0.849 176.521 177.300 0.116 0.000 1.249 198 P CA -0.423 62.776 63.100 0.166 0.000 0.810 198 P CB 1.900 33.774 31.700 0.290 0.000 1.008 199 V N 3.198 123.157 119.914 0.075 0.000 2.376 199 V HA 0.246 4.365 4.120 -0.001 0.000 0.287 199 V C 0.171 176.277 176.094 0.020 0.000 1.015 199 V CA -0.648 61.655 62.300 0.006 0.000 0.834 199 V CB 1.802 33.574 31.823 -0.086 0.000 1.001 199 V HN 0.263 nan 8.190 nan 0.000 0.428 200 V N 4.084 124.005 119.914 0.011 0.000 2.459 200 V HA 0.514 4.633 4.120 -0.001 0.000 0.295 200 V C -0.325 175.755 176.094 -0.022 0.000 1.029 200 V CA -0.301 61.978 62.300 -0.036 0.000 0.874 200 V CB 1.828 33.608 31.823 -0.073 0.000 0.985 200 V HN 0.990 nan 8.190 nan 0.000 0.438 201 c N 2.676 121.249 118.600 -0.044 0.000 2.397 201 c HA 0.510 5.079 4.570 -0.001 0.000 0.325 201 c C 0.866 174.930 174.090 -0.043 0.000 1.201 201 c CA -0.826 55.477 56.329 -0.044 0.000 1.377 201 c CB 0.569 43.036 42.510 -0.071 0.000 2.038 201 c HN 1.016 nan 8.230 nan 0.000 0.457 202 S N 1.357 117.041 115.700 -0.027 0.000 3.614 202 S HA -0.127 4.343 4.470 -0.001 0.000 0.360 202 S C 1.218 175.800 174.600 -0.029 0.000 1.023 202 S CA 1.666 59.851 58.200 -0.024 0.000 1.114 202 S CB -1.474 61.708 63.200 -0.029 0.000 0.907 202 S HN 2.441 nan 8.310 nan 0.000 0.470 203 G N -0.828 107.952 108.800 -0.033 0.000 2.148 203 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.254 203 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.254 203 G C -0.021 174.827 174.900 -0.087 0.000 0.981 203 G CA 0.827 45.897 45.100 -0.049 0.000 0.670 203 G HN 0.582 nan 8.290 nan 0.000 0.528 210 Q N 2.178 122.003 119.800 0.041 0.000 2.392 210 Q HA 0.502 4.842 4.340 -0.001 0.000 0.219 210 Q C 0.610 176.781 176.000 0.285 0.000 0.895 210 Q CA 0.823 56.677 55.803 0.085 0.000 0.929 210 Q CB 1.786 30.499 28.738 -0.041 0.000 1.077 210 Q HN 0.748 nan 8.270 nan 0.000 0.532 211 G N 0.199 109.171 108.800 0.287 0.000 2.672 211 G HA2 0.678 4.638 3.960 -0.001 0.000 0.292 211 G HA3 0.678 4.638 3.960 -0.001 0.000 0.292 211 G C -1.321 173.695 174.900 0.193 0.000 1.375 211 G CA -0.565 44.733 45.100 0.330 0.000 0.890 211 G HN 0.014 nan 8.290 nan 0.000 0.476 212 I N 0.682 121.366 120.570 0.190 0.000 2.498 212 I HA 0.254 4.423 4.170 -0.001 0.000 0.290 212 I C 0.007 176.265 176.117 0.236 0.000 1.032 212 I CA -1.091 60.314 61.300 0.175 0.000 1.073 212 I CB 2.392 40.457 38.000 0.108 0.000 1.251 212 I HN 0.139 nan 8.210 nan 0.000 0.426 213 V N 5.083 125.153 119.914 0.260 0.000 2.475 213 V HA -0.040 4.079 4.120 -0.001 0.000 0.292 213 V C 0.859 177.013 176.094 0.100 0.000 1.003 213 V CA 0.798 63.208 62.300 0.182 0.000 1.120 213 V CB 0.658 32.603 31.823 0.203 0.000 0.937 213 V HN 0.984 nan 8.190 nan 0.000 0.476 214 S N 5.190 120.850 115.700 -0.067 0.000 3.066 214 S HA 0.351 4.820 4.470 -0.001 0.000 0.235 214 S C -0.025 174.665 174.600 0.149 0.000 0.995 214 S CA 0.062 58.346 58.200 0.141 0.000 0.835 214 S CB 0.553 63.829 63.200 0.127 0.000 0.814 214 S HN 0.885 nan 8.310 nan 0.000 0.594 215 W N -0.214 120.915 121.300 -0.284 0.000 2.937 215 W HA 0.612 5.271 4.660 -0.001 0.000 0.360 215 W C -0.603 175.737 176.519 -0.299 0.000 1.215 215 W CA -0.503 56.678 57.345 -0.274 0.000 1.183 215 W CB 0.320 29.613 29.460 -0.277 0.000 1.458 215 W HN 0.603 nan 8.180 nan 0.000 0.574 216 G N 0.282 109.130 108.800 0.081 0.000 2.368 216 G HA2 0.409 4.368 3.960 -0.001 0.000 0.293 216 G HA3 0.409 4.368 3.960 -0.001 0.000 0.293 216 G C -1.894 173.146 174.900 0.234 0.000 1.467 216 G CA -0.208 44.866 45.100 -0.044 0.000 0.804 216 G HN 0.692 nan 8.290 nan 0.000 0.535 220 A N 0.019 122.875 122.820 0.060 0.000 2.557 220 A HA -0.160 4.160 4.320 -0.001 0.000 0.334 220 A C 0.889 178.503 177.584 0.049 0.000 1.512 220 A CA 2.178 54.251 52.037 0.060 0.000 1.099 220 A CB -1.231 17.795 19.000 0.044 0.000 0.893 220 A HN 0.549 nan 8.150 nan 0.000 0.415 221 Q N -0.162 119.668 119.800 0.049 0.000 2.259 221 Q HA 0.289 4.629 4.340 -0.001 0.000 0.246 221 Q C 0.382 176.398 176.000 0.026 0.000 0.920 221 Q CA -0.396 55.427 55.803 0.035 0.000 0.895 221 Q CB 0.794 29.553 28.738 0.035 0.000 1.220 221 Q HN 0.570 nan 8.270 nan 0.000 0.439 222 K N 1.624 122.033 120.400 0.016 0.000 2.484 222 K HA -0.133 4.187 4.320 -0.001 0.000 0.280 222 K C -0.284 176.305 176.600 -0.018 0.000 1.013 222 K CA 0.672 56.964 56.287 0.008 0.000 1.029 222 K CB -0.007 32.495 32.500 0.004 0.000 0.902 222 K HN 0.670 nan 8.250 nan 0.000 0.481 223 N N 1.772 120.457 118.700 -0.025 0.000 2.800 223 N HA -0.163 4.576 4.740 -0.001 0.000 0.250 223 N C -1.246 174.167 175.510 -0.161 0.000 1.078 223 N CA 0.789 53.794 53.050 -0.074 0.000 0.804 223 N CB -0.285 38.158 38.487 -0.074 0.000 1.135 223 N HN 0.487 nan 8.380 nan 0.000 0.565 224 K N -0.077 120.258 120.400 -0.108 0.000 2.842 224 K HA 0.283 4.603 4.320 -0.001 0.000 0.176 224 K C -2.546 174.085 176.600 0.051 0.000 1.080 224 K CA -1.220 54.983 56.287 -0.139 0.000 0.954 224 K CB 1.417 33.894 32.500 -0.038 0.000 1.203 224 K HN 0.135 nan 8.250 nan 0.000 0.611 225 P HA 0.068 nan 4.420 nan 0.000 0.275 225 P C 0.443 177.789 177.300 0.077 0.000 1.266 225 P CA -0.200 62.963 63.100 0.105 0.000 0.793 225 P CB 0.755 32.509 31.700 0.089 0.000 1.074 226 G N -0.509 108.303 108.800 0.020 0.000 2.491 226 G HA2 0.402 4.361 3.960 -0.001 0.000 0.242 226 G HA3 0.402 4.361 3.960 -0.001 0.000 0.242 226 G C -0.541 174.041 174.900 -0.529 0.000 1.266 226 G CA -0.325 44.622 45.100 -0.254 0.000 0.844 226 G HN 0.328 nan 8.290 nan 0.000 0.571 227 V N 2.061 121.338 119.914 -1.062 0.000 2.459 227 V HA 0.497 4.617 4.120 -0.001 0.000 0.295 227 V C -0.975 174.382 176.094 -1.228 0.000 1.029 227 V CA -0.688 60.915 62.300 -1.161 0.000 0.874 227 V CB 1.052 31.741 31.823 -1.890 0.000 0.985 227 V HN 0.647 nan 8.190 nan 0.000 0.438 228 Y N 0.618 120.522 120.300 -0.661 0.000 2.477 228 Y HA 0.484 5.034 4.550 -0.001 0.000 0.347 228 Y C 0.736 176.357 175.900 -0.464 0.000 0.981 228 Y CA -0.852 56.877 58.100 -0.619 0.000 1.033 228 Y CB 2.011 39.844 38.460 -1.046 0.000 1.245 228 Y HN 0.565 nan 8.280 nan 0.000 0.455 229 T N 2.609 117.139 114.554 -0.040 0.000 2.888 229 T HA 0.051 4.401 4.350 -0.001 0.000 0.301 229 T C 0.062 174.898 174.700 0.227 0.000 1.001 229 T CA -0.428 61.724 62.100 0.088 0.000 1.147 229 T CB 0.194 69.097 68.868 0.058 0.000 0.931 229 T HN 0.397 nan 8.240 nan 0.000 0.541 230 K N 3.814 124.436 120.400 0.370 0.000 2.150 230 K HA 0.225 4.544 4.320 -0.001 0.000 0.261 230 K C 1.016 177.874 176.600 0.430 0.000 1.127 230 K CA -0.326 56.252 56.287 0.486 0.000 0.989 230 K CB -0.163 32.573 32.500 0.394 0.000 1.475 230 K HN 0.391 nan 8.250 nan 0.000 0.391 231 V N 3.208 123.357 119.914 0.392 0.000 2.469 231 V HA -0.354 3.766 4.120 -0.001 0.000 0.251 231 V C 2.329 178.595 176.094 0.286 0.000 1.064 231 V CA 1.925 64.447 62.300 0.370 0.000 1.066 231 V CB -0.935 31.033 31.823 0.242 0.000 0.667 231 V HN 1.008 nan 8.190 nan 0.000 0.461 232 c N 0.574 119.272 118.600 0.163 0.000 2.410 232 c HA -0.114 4.456 4.570 -0.001 0.000 0.281 232 c C 2.305 176.409 174.090 0.023 0.000 1.318 232 c CA 0.715 57.089 56.329 0.074 0.000 1.776 232 c CB -1.707 40.816 42.510 0.022 0.000 1.942 232 c HN 0.585 nan 8.230 nan 0.000 0.508 233 N N 0.285 118.950 118.700 -0.058 0.000 2.512 233 N HA -0.004 4.735 4.740 -0.001 0.000 0.183 233 N C 0.803 176.056 175.510 -0.429 0.000 1.073 233 N CA 1.141 54.005 53.050 -0.310 0.000 0.911 233 N CB -0.427 37.736 38.487 -0.540 0.000 0.964 233 N HN 0.767 nan 8.380 nan 0.000 0.447 234 Y N -1.124 119.255 120.300 0.132 0.000 2.481 234 Y HA 0.266 4.815 4.550 -0.001 0.000 0.247 234 Y C 1.826 177.882 175.900 0.260 0.000 1.151 234 Y CA -0.288 57.956 58.100 0.240 0.000 1.238 234 Y CB 0.198 38.825 38.460 0.278 0.000 1.179 234 Y HN -0.200 nan 8.280 nan 0.000 0.524 235 V N -0.821 119.230 119.914 0.228 0.000 2.343 235 V HA -0.271 3.848 4.120 -0.001 0.000 0.247 235 V C 2.076 178.239 176.094 0.115 0.000 1.051 235 V CA 2.401 64.790 62.300 0.148 0.000 1.036 235 V CB -0.605 31.265 31.823 0.078 0.000 0.654 235 V HN 0.353 nan 8.190 nan 0.000 0.451 236 S N -1.311 114.462 115.700 0.122 0.000 2.368 236 S HA -0.245 4.225 4.470 -0.001 0.000 0.224 236 S C 1.506 176.184 174.600 0.131 0.000 1.029 236 S CA 1.723 59.979 58.200 0.093 0.000 0.988 236 S CB -0.477 62.773 63.200 0.083 0.000 0.838 236 S HN 0.802 nan 8.310 nan 0.000 0.462 237 W N 2.406 123.741 121.300 0.058 0.000 2.358 237 W HA -0.067 4.594 4.660 0.002 0.000 0.303 237 W C 1.633 178.154 176.519 0.005 0.000 1.208 237 W CA 0.986 58.368 57.345 0.061 0.000 1.274 237 W CB -0.515 29.055 29.460 0.184 0.000 1.138 237 W HN 0.187 nan 8.180 nan 0.000 0.515 238 I N 0.896 121.415 120.570 -0.084 0.000 2.179 238 I HA -0.350 3.820 4.170 -0.001 0.000 0.242 238 I C 2.472 178.330 176.117 -0.432 0.000 1.088 238 I CA 1.822 62.875 61.300 -0.411 0.000 1.357 238 I CB -0.631 37.301 38.000 -0.114 0.000 1.051 238 I HN -0.063 nan 8.210 nan 0.000 0.409 239 K N 0.484 120.746 120.400 -0.228 0.000 2.057 239 K HA -0.247 4.073 4.320 -0.001 0.000 0.207 239 K C 2.144 178.596 176.600 -0.246 0.000 1.049 239 K CA 1.828 57.987 56.287 -0.213 0.000 0.931 239 K CB -0.206 32.230 32.500 -0.107 0.000 0.714 239 K HN 0.412 nan 8.250 nan 0.000 0.440 240 Q N 0.409 120.081 119.800 -0.213 0.000 2.119 240 Q HA -0.070 4.270 4.340 -0.001 0.000 0.201 240 Q C 1.725 177.559 176.000 -0.276 0.000 0.972 240 Q CA 1.965 57.659 55.803 -0.181 0.000 0.847 240 Q CB -0.701 27.981 28.738 -0.093 0.000 0.903 240 Q HN -0.003 nan 8.270 nan 0.000 0.433 241 T N 1.192 115.461 114.554 -0.475 0.000 2.708 241 T HA -0.025 4.325 4.350 -0.001 0.000 0.266 241 T C 1.776 176.134 174.700 -0.570 0.000 1.037 241 T CA 1.447 63.211 62.100 -0.561 0.000 1.146 241 T CB -0.273 68.031 68.868 -0.939 0.000 0.865 241 T HN 0.262 nan 8.240 nan 0.000 0.435 242 I N 1.376 121.493 120.570 -0.755 0.000 2.286 242 I HA -0.183 3.987 4.170 -0.001 0.000 0.248 242 I C 2.833 178.759 176.117 -0.318 0.000 1.115 242 I CA 1.067 61.872 61.300 -0.825 0.000 1.392 242 I CB -0.418 37.042 38.000 -0.899 0.000 1.065 242 I HN 0.192 nan 8.210 nan 0.000 0.418 243 A N -0.745 121.933 122.820 -0.236 0.000 2.067 243 A HA -0.107 4.213 4.320 -0.001 0.000 0.219 243 A C 2.181 179.730 177.584 -0.058 0.000 1.158 243 A CA 1.692 53.663 52.037 -0.111 0.000 0.661 243 A CB -0.257 18.683 19.000 -0.099 0.000 0.801 243 A HN 0.375 nan 8.150 nan 0.000 0.452 244 S N -0.468 115.190 115.700 -0.070 0.000 2.650 244 S HA 0.235 4.705 4.470 -0.001 0.000 0.240 244 S C 0.158 174.775 174.600 0.027 0.000 1.007 244 S CA -0.606 57.581 58.200 -0.020 0.000 0.984 244 S CB 0.000 63.181 63.200 -0.032 0.000 0.910 244 S HN 0.576 nan 8.310 nan 0.000 0.509 245 N N 0.000 118.749 118.700 0.082 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.178 53.050 0.213 0.000 0.885 245 N CB 0.000 38.668 38.487 0.302 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667