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 1jrs_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQR DATA SEQUENCE LXXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL GGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXAXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXVX DATA SEQUENCE XXXXXXXXXX XXXXXXXG 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 0.000 176.099 176.117 -0.030 0.000 1.063 16 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 16 I CB 0.000 37.955 38.000 -0.074 0.000 1.214 17 V N 5.881 125.792 119.914 -0.005 0.000 2.407 17 V HA 0.300 nan 4.120 nan 0.000 0.278 17 V C 0.353 176.447 176.094 0.000 0.000 1.037 17 V CA -1.223 61.072 62.300 -0.008 0.000 0.900 17 V CB 0.637 32.463 31.823 0.004 0.000 0.983 17 V HN 0.941 9.142 8.190 0.018 0.000 0.459 18 G N 6.720 115.514 108.800 -0.009 0.000 2.160 18 G HA2 -0.362 nan 3.960 nan 0.000 0.251 18 G HA3 -0.362 nan 3.960 nan 0.000 0.251 18 G C -0.592 174.315 174.900 0.011 0.000 1.008 18 G CA 0.384 45.478 45.100 -0.011 0.000 0.724 18 G HN 0.547 8.829 8.290 -0.014 0.000 0.514 19 G N -1.102 107.703 108.800 0.010 0.000 2.641 19 G HA2 0.560 nan 3.960 nan 0.000 0.239 19 G HA3 0.560 nan 3.960 nan 0.000 0.239 19 G C -1.738 173.212 174.900 0.083 0.000 1.402 19 G CA -1.184 43.927 45.100 0.019 0.000 1.046 19 G HN -0.577 7.685 8.290 -0.011 0.022 0.565 20 Y N -6.870 113.409 120.300 -0.035 0.000 2.588 20 Y HA 0.352 nan 4.550 nan 0.000 0.343 20 Y C -1.519 174.354 175.900 -0.045 0.000 1.065 20 Y CA -2.610 55.470 58.100 -0.034 0.000 1.038 20 Y CB 1.150 39.593 38.460 -0.028 0.000 1.297 20 Y HN 0.038 8.072 8.280 -0.409 0.000 0.467 21 T N 3.041 117.641 114.554 0.076 0.000 2.817 21 T HA -0.094 nan 4.350 nan 0.000 0.295 21 T C 0.527 175.234 174.700 0.010 0.000 0.958 21 T CA 1.107 63.202 62.100 -0.008 0.000 1.157 21 T CB -1.011 67.880 68.868 0.037 0.000 0.898 21 T HN 0.053 8.386 8.240 0.155 0.000 0.536 22 c N 5.489 124.001 118.600 -0.146 0.000 2.413 22 c HA -0.114 nan 4.570 nan 0.000 0.277 22 c C 0.643 174.746 174.090 0.022 0.000 1.265 22 c CA 1.047 57.318 56.329 -0.096 0.000 1.752 22 c CB -0.217 42.174 42.510 -0.199 0.000 1.998 22 c HN 0.477 8.576 8.230 -0.219 0.000 0.489 23 G N -2.358 106.443 108.800 0.001 0.000 2.911 23 G HA2 -0.276 nan 3.960 nan 0.000 0.686 23 G HA3 -0.276 nan 3.960 nan 0.000 0.686 23 G C -2.076 172.821 174.900 -0.004 0.000 1.136 23 G CA -0.761 44.349 45.100 0.017 0.000 0.764 23 G HN -0.434 7.822 8.290 -0.026 0.019 0.626 24 A N 4.166 126.992 122.820 0.010 0.000 2.561 24 A HA -0.170 nan 4.320 nan 0.000 0.251 24 A C 0.217 177.803 177.584 0.004 0.000 1.062 24 A CA 1.117 53.163 52.037 0.014 0.000 0.761 24 A CB -0.552 18.464 19.000 0.026 0.000 0.986 24 A HN 0.364 8.525 8.150 0.018 0.000 0.510 25 N N 0.233 118.929 118.700 -0.006 0.000 2.741 25 N HA -0.289 nan 4.740 nan 0.000 0.250 25 N C 0.275 175.764 175.510 -0.035 0.000 1.115 25 N CA 1.020 54.059 53.050 -0.018 0.000 0.724 25 N CB -1.715 36.774 38.487 0.005 0.000 1.090 25 N HN 0.344 8.722 8.380 -0.004 0.000 0.558 26 T N -6.440 108.086 114.554 -0.047 0.000 3.113 26 T HA -0.059 nan 4.350 nan 0.000 0.256 26 T C -0.137 174.513 174.700 -0.084 0.000 1.131 26 T CA 1.523 63.602 62.100 -0.035 0.000 1.074 26 T CB 0.559 69.422 68.868 -0.008 0.000 0.944 26 T HN -0.338 7.834 8.240 -0.050 0.038 0.516 27 V N 2.820 122.617 119.914 -0.195 0.000 2.313 27 V HA 0.493 nan 4.120 nan 0.000 0.262 27 V C -0.940 174.830 176.094 -0.539 0.000 1.011 27 V CA -3.320 58.714 62.300 -0.444 0.000 0.858 27 V CB -0.618 30.922 31.823 -0.473 0.000 1.104 27 V HN -0.071 7.963 8.190 -0.173 0.053 0.456 28 P HA 0.005 nan 4.420 nan 0.000 0.233 28 P C 0.191 177.436 177.300 -0.092 0.000 1.167 28 P CA 1.792 64.813 63.100 -0.131 0.000 0.770 28 P CB -0.079 31.625 31.700 0.006 0.000 0.837 29 Y N -5.246 115.078 120.300 0.040 0.000 2.482 29 Y HA 0.172 nan 4.550 nan 0.000 0.270 29 Y C -0.756 175.181 175.900 0.061 0.000 1.152 29 Y CA -2.905 55.225 58.100 0.050 0.000 1.292 29 Y CB -1.559 36.926 38.460 0.042 0.000 1.070 29 Y HN -0.406 7.269 8.280 -0.911 0.057 0.528 30 Q N 1.711 121.356 119.800 -0.259 0.000 2.313 30 Q HA 0.125 nan 4.340 nan 0.000 0.266 30 Q C -1.523 174.554 176.000 0.128 0.000 0.989 30 Q CA 0.406 56.171 55.803 -0.064 0.000 0.890 30 Q CB 0.507 29.095 28.738 -0.250 0.000 1.200 30 Q HN -0.652 7.261 8.270 -0.488 0.064 0.396 31 V N 6.548 126.582 119.914 0.200 0.000 2.715 31 V HA 0.479 nan 4.120 nan 0.000 0.310 31 V C -1.630 174.620 176.094 0.262 0.000 1.054 31 V CA -2.046 60.364 62.300 0.183 0.000 0.928 31 V CB 3.223 35.112 31.823 0.110 0.000 1.007 31 V HN -0.003 8.303 8.190 0.193 0.000 0.437 32 S N 2.905 118.659 115.700 0.090 0.000 2.437 32 S HA 0.652 nan 4.470 nan 0.000 0.305 32 S C -1.060 173.412 174.600 -0.214 0.000 1.109 32 S CA -1.733 56.436 58.200 -0.052 0.000 1.099 32 S CB 1.262 64.191 63.200 -0.452 0.000 1.004 32 S HN 0.378 8.702 8.310 0.023 0.000 0.475 33 L N 6.121 127.088 121.223 -0.426 0.000 2.264 33 L HA 0.526 nan 4.340 nan 0.000 0.289 33 L C -1.923 174.415 176.870 -0.887 0.000 1.044 33 L CA -0.937 53.492 54.840 -0.685 0.000 0.807 33 L CB 0.362 41.835 42.059 -0.977 0.000 1.192 33 L HN 0.861 8.828 8.230 -0.438 0.000 0.425 38 G N 0.437 109.145 108.800 -0.154 0.000 2.176 38 G HA2 -0.248 nan 3.960 nan 0.000 0.253 38 G HA3 -0.248 nan 3.960 nan 0.000 0.253 38 G C -2.035 172.949 174.900 0.141 0.000 0.979 38 G CA 0.694 45.798 45.100 0.008 0.000 0.641 38 G HN -0.026 8.158 8.290 -0.176 0.000 0.530 39 Y N -7.355 112.924 120.300 -0.035 0.000 2.717 39 Y HA 0.123 nan 4.550 nan 0.000 0.345 39 Y C -2.734 173.173 175.900 0.011 0.000 1.187 39 Y CA -3.592 54.489 58.100 -0.031 0.000 1.128 39 Y CB 0.564 39.003 38.460 -0.035 0.000 1.360 39 Y HN -0.880 7.220 8.280 -0.351 -0.031 0.467 40 H N 2.754 121.775 119.070 -0.081 0.000 2.899 40 H HA -0.053 nan 4.556 nan 0.000 0.303 40 H C -0.423 174.900 175.328 -0.008 0.000 1.042 40 H CA -0.315 55.618 56.048 -0.191 0.000 1.479 40 H CB -0.102 29.522 29.762 -0.229 0.000 1.493 40 H HN 0.271 8.653 8.280 0.170 0.000 0.534 41 F N 3.033 122.573 119.950 -0.684 0.000 2.778 41 F HA 0.343 nan 4.527 nan 0.000 0.314 41 F C -1.566 173.997 175.800 -0.396 0.000 1.073 41 F CA -0.570 57.198 58.000 -0.387 0.000 1.218 41 F CB 1.220 40.061 39.000 -0.265 0.000 1.037 41 F HN 0.193 7.875 8.300 -1.031 0.000 0.594 42 c N -1.293 116.661 118.600 -1.077 0.000 3.239 42 c HA 0.427 nan 4.570 nan 0.000 0.317 42 c C -1.217 172.670 174.090 -0.338 0.000 1.310 42 c CA -0.325 55.690 56.329 -0.523 0.000 1.371 42 c CB 4.364 46.633 42.510 -0.401 0.000 1.714 42 c HN -0.778 6.493 8.230 -1.600 0.000 0.473 43 G N -0.445 108.363 108.800 0.015 0.000 2.537 43 G HA2 0.735 nan 3.960 nan 0.000 0.297 43 G HA3 0.735 nan 3.960 nan 0.000 0.297 43 G C -2.356 172.574 174.900 0.050 0.000 1.310 43 G CA -1.332 43.866 45.100 0.164 0.000 1.027 43 G HN 0.806 9.114 8.290 0.029 0.000 0.505 44 G N -4.087 104.775 108.800 0.104 0.000 2.495 44 G HA2 0.510 nan 3.960 nan 0.000 0.294 44 G HA3 0.510 nan 3.960 nan 0.000 0.294 44 G C -2.968 172.019 174.900 0.144 0.000 1.397 44 G CA 0.311 45.464 45.100 0.088 0.000 0.790 44 G HN -0.634 7.754 8.290 0.162 0.000 0.486 45 S N -1.046 114.745 115.700 0.153 0.000 2.557 45 S HA 0.675 nan 4.470 nan 0.000 0.291 45 S C -1.789 172.919 174.600 0.179 0.000 1.116 45 S CA -0.669 57.658 58.200 0.212 0.000 0.992 45 S CB 3.287 66.602 63.200 0.192 0.000 1.028 45 S HN 0.150 8.537 8.310 0.128 0.000 0.484 46 L N 5.513 126.858 121.223 0.204 0.000 2.313 46 L HA 0.409 nan 4.340 nan 0.000 0.282 46 L C -0.920 176.040 176.870 0.150 0.000 1.092 46 L CA -0.152 54.789 54.840 0.169 0.000 0.831 46 L CB 0.917 43.074 42.059 0.163 0.000 1.159 46 L HN 0.572 8.853 8.230 0.265 0.108 0.442 47 I N 2.166 122.820 120.570 0.140 0.000 4.181 47 I HA 0.282 nan 4.170 nan 0.000 0.331 47 I C -1.106 175.070 176.117 0.098 0.000 1.312 47 I CA -0.093 61.266 61.300 0.098 0.000 1.146 47 I CB 0.679 38.724 38.000 0.075 0.000 1.074 47 I HN 0.531 8.843 8.210 0.170 0.000 0.402 48 N N -1.013 117.771 118.700 0.140 0.000 3.308 48 N HA 0.043 nan 4.740 nan 0.000 0.276 48 N C -0.178 175.415 175.510 0.139 0.000 1.533 48 N CA -0.425 52.703 53.050 0.129 0.000 0.878 48 N CB 0.594 39.164 38.487 0.139 0.000 1.566 48 N HN -0.841 7.642 8.380 0.171 0.000 0.546 49 S N -2.865 112.902 115.700 0.113 0.000 2.507 49 S HA -0.325 nan 4.470 nan 0.000 0.235 49 S C 0.669 175.307 174.600 0.065 0.000 0.988 49 S CA 3.296 61.545 58.200 0.082 0.000 0.944 49 S CB -0.263 62.973 63.200 0.060 0.000 0.762 49 S HN 0.376 8.749 8.310 0.105 0.000 0.526 50 Q N -1.598 118.258 119.800 0.093 0.000 2.189 50 Q HA 0.244 nan 4.340 nan 0.000 0.223 50 Q C -1.684 174.226 176.000 -0.150 0.000 0.828 50 Q CA 0.395 56.166 55.803 -0.053 0.000 0.967 50 Q CB 2.486 31.165 28.738 -0.099 0.000 1.139 50 Q HN 0.009 8.665 8.270 0.185 -0.274 0.497 51 W N -2.219 119.091 121.300 0.016 0.000 2.915 51 W HA 0.337 nan 4.660 nan 0.000 0.337 51 W C -1.917 174.619 176.519 0.028 0.000 1.102 51 W CA -0.339 57.014 57.345 0.014 0.000 1.224 51 W CB 3.433 32.893 29.460 -0.001 0.000 1.416 51 W HN -0.623 7.795 8.180 0.280 -0.070 0.503 52 V N 2.127 122.209 119.914 0.281 0.000 2.680 52 V HA 0.718 nan 4.120 nan 0.000 0.309 52 V C -1.776 174.438 176.094 0.200 0.000 1.052 52 V CA -1.468 60.945 62.300 0.188 0.000 0.908 52 V CB 2.885 34.775 31.823 0.112 0.000 1.001 52 V HN 0.722 9.095 8.190 0.305 0.000 0.431 53 V N 6.642 126.649 119.914 0.155 0.000 2.427 53 V HA 0.726 nan 4.120 nan 0.000 0.286 53 V C -1.719 174.434 176.094 0.098 0.000 1.034 53 V CA -1.490 60.891 62.300 0.135 0.000 0.893 53 V CB 1.095 32.989 31.823 0.118 0.000 0.982 53 V HN 0.570 8.847 8.190 0.144 0.000 0.452 54 S N 5.351 121.094 115.700 0.071 0.000 2.880 54 S HA 0.414 nan 4.470 nan 0.000 0.308 54 S C -2.329 172.252 174.600 -0.031 0.000 1.195 54 S CA -1.746 56.465 58.200 0.018 0.000 0.866 54 S CB 3.133 66.331 63.200 -0.003 0.000 1.254 54 S HN 0.841 9.203 8.310 0.086 0.000 0.571 55 A N -0.246 122.506 122.820 -0.113 0.000 2.310 55 A HA 0.292 nan 4.320 nan 0.000 0.299 55 A C 0.789 178.222 177.584 -0.252 0.000 1.147 55 A CA -1.026 50.887 52.037 -0.206 0.000 0.818 55 A CB 0.867 19.650 19.000 -0.363 0.000 1.096 55 A HN 0.231 8.304 8.150 -0.128 0.000 0.495 56 A N 4.675 127.299 122.820 -0.326 0.000 1.940 56 A HA -0.234 nan 4.320 nan 0.000 0.219 56 A C 1.786 179.128 177.584 -0.403 0.000 1.176 56 A CA 3.106 54.866 52.037 -0.463 0.000 0.631 56 A CB -0.593 17.816 19.000 -0.985 0.000 0.814 56 A HN 0.654 8.613 8.150 -0.310 0.005 0.446 57 H N -4.292 114.575 119.070 -0.337 0.000 2.563 57 H HA -0.068 nan 4.556 nan 0.000 0.272 57 H C 0.570 175.940 175.328 0.069 0.000 1.005 57 H CA 1.573 57.590 56.048 -0.052 0.000 1.171 57 H CB -0.741 29.064 29.762 0.072 0.000 1.351 57 H HN 0.054 8.454 8.280 -0.313 -0.307 0.602 58 c N -1.078 117.423 118.600 -0.166 0.000 2.626 58 c HA -0.017 nan 4.570 nan 0.000 0.266 58 c C -0.259 173.930 174.090 0.165 0.000 1.317 58 c CA 0.727 57.081 56.329 0.041 0.000 1.716 58 c CB -1.732 40.754 42.510 -0.040 0.000 1.819 58 c HN -0.303 7.583 8.230 -0.276 0.178 0.578 59 Y N 2.138 122.444 120.300 0.011 0.000 2.717 59 Y HA -0.291 nan 4.550 nan 0.000 0.330 59 Y C -1.364 174.532 175.900 -0.008 0.000 1.217 59 Y CA 1.582 59.693 58.100 0.019 0.000 1.506 59 Y CB 0.325 38.785 38.460 -0.000 0.000 1.268 59 Y HN -0.464 7.752 8.280 0.184 0.174 0.561 60 K N 6.330 126.167 120.400 -0.938 0.000 2.615 60 K HA 0.233 nan 4.320 nan 0.000 0.291 60 K C -2.256 173.851 176.600 -0.823 0.000 1.017 60 K CA -1.539 54.251 56.287 -0.829 0.000 0.882 60 K CB 2.729 34.897 32.500 -0.553 0.000 1.522 60 K HN -0.110 7.619 8.250 -0.869 0.000 0.412 61 S N -1.102 114.307 115.700 -0.485 0.000 2.687 61 S HA 0.122 nan 4.470 nan 0.000 0.283 61 S C 0.525 174.991 174.600 -0.223 0.000 1.170 61 S CA 0.386 58.409 58.200 -0.295 0.000 1.008 61 S CB 0.831 63.943 63.200 -0.147 0.000 1.026 61 S HN 0.151 8.240 8.310 -0.369 0.000 0.541 62 G N 0.198 108.908 108.800 -0.150 0.000 2.291 62 G HA2 -0.206 nan 3.960 nan 0.000 0.271 62 G HA3 -0.206 nan 3.960 nan 0.000 0.271 62 G C -0.898 173.931 174.900 -0.119 0.000 1.099 62 G CA -0.113 44.914 45.100 -0.121 0.000 0.919 62 G HN 0.249 8.462 8.290 -0.128 0.000 0.496 63 I N -0.099 120.417 120.570 -0.091 0.000 2.331 63 I HA 0.067 nan 4.170 nan 0.000 0.292 63 I C -1.692 174.389 176.117 -0.059 0.000 0.998 63 I CA -0.654 60.629 61.300 -0.029 0.000 1.267 63 I CB 0.723 38.732 38.000 0.015 0.000 1.386 63 I HN -0.420 7.731 8.210 -0.099 0.000 0.476 64 Q N 7.491 127.240 119.800 -0.085 0.000 2.934 64 Q HA 0.845 nan 4.340 nan 0.000 0.219 64 Q C -1.702 174.204 176.000 -0.157 0.000 1.024 64 Q CA -1.706 54.024 55.803 -0.121 0.000 0.928 64 Q CB 3.821 32.453 28.738 -0.177 0.000 1.594 64 Q HN 0.330 8.554 8.270 -0.077 0.000 0.485 65 R N -3.219 117.213 120.500 -0.113 0.000 3.321 65 R HA 0.379 nan 4.340 nan 0.000 0.285 65 R C -1.435 174.900 176.300 0.058 0.000 1.149 65 R CA 0.229 56.307 56.100 -0.038 0.000 1.191 65 R CB 2.011 32.140 30.300 -0.285 0.000 1.276 65 R HN 0.593 8.968 8.270 -0.152 -0.197 0.429 70 E N 0.213 120.520 120.200 0.177 0.000 2.331 70 E HA 0.069 nan 4.350 nan 0.000 0.272 70 E C -1.186 175.602 176.600 0.312 0.000 1.036 70 E CA 0.518 57.042 56.400 0.208 0.000 0.864 70 E CB 0.777 30.543 29.700 0.110 0.000 1.035 70 E HN -0.442 8.008 8.360 0.200 0.030 0.408 71 D N 2.777 123.323 120.400 0.243 0.000 3.137 71 D HA 0.152 nan 4.640 nan 0.000 0.236 71 D C -1.234 175.252 176.300 0.312 0.000 1.557 71 D CA 1.012 55.172 54.000 0.267 0.000 1.305 71 D CB 2.864 43.741 40.800 0.128 0.000 1.065 71 D HN 0.136 8.602 8.370 0.160 0.000 0.290 72 N N 0.624 119.424 118.700 0.168 0.000 2.405 72 N HA 0.139 nan 4.740 nan 0.000 0.260 72 N C 2.148 177.681 175.510 0.038 0.000 1.152 72 N CA -0.066 53.057 53.050 0.122 0.000 0.948 72 N CB 0.617 39.151 38.487 0.079 0.000 1.111 72 N HN -0.513 8.190 8.380 0.126 -0.247 0.485 73 I N 2.255 122.782 120.570 -0.072 0.000 3.111 73 I HA -0.235 nan 4.170 nan 0.000 0.272 73 I C -0.110 175.934 176.117 -0.123 0.000 1.268 73 I CA 1.982 63.133 61.300 -0.249 0.000 1.467 73 I CB -0.391 37.215 38.000 -0.657 0.000 1.087 73 I HN 0.544 8.739 8.210 -0.024 0.000 0.467 74 N N -2.946 115.725 118.700 -0.047 0.000 2.299 74 N HA 0.038 nan 4.740 nan 0.000 0.187 74 N C -0.674 174.845 175.510 0.016 0.000 1.099 74 N CA 0.801 53.844 53.050 -0.012 0.000 0.867 74 N CB 1.089 39.578 38.487 0.003 0.000 0.974 74 N HN 0.032 8.372 8.380 -0.032 0.021 0.477 75 V N -0.294 119.636 119.914 0.026 0.000 2.656 75 V HA 0.090 nan 4.120 nan 0.000 0.307 75 V C -1.022 175.098 176.094 0.044 0.000 1.051 75 V CA -1.019 61.301 62.300 0.034 0.000 0.893 75 V CB 3.181 35.023 31.823 0.031 0.000 0.999 75 V HN -0.850 7.309 8.190 0.022 0.044 0.426 76 V N 5.337 125.273 119.914 0.038 0.000 2.432 76 V HA -0.024 nan 4.120 nan 0.000 0.271 76 V C -0.240 175.856 176.094 0.004 0.000 1.046 76 V CA 0.297 62.608 62.300 0.018 0.000 0.945 76 V CB -0.531 31.284 31.823 -0.014 0.000 0.992 76 V HN 0.327 8.536 8.190 0.031 0.000 0.471 77 E N 6.468 126.670 120.200 0.004 0.000 2.514 77 E HA 0.187 nan 4.350 nan 0.000 0.215 77 E C 0.003 176.599 176.600 -0.007 0.000 0.946 77 E CA -0.509 55.895 56.400 0.006 0.000 1.038 77 E CB 1.167 30.881 29.700 0.023 0.000 1.069 77 E HN 0.254 9.076 8.360 0.001 -0.461 0.503 78 G N 0.149 108.935 108.800 -0.024 0.000 2.674 78 G HA2 -0.214 nan 3.960 nan 0.000 0.686 78 G HA3 -0.214 nan 3.960 nan 0.000 0.686 78 G C -1.924 172.962 174.900 -0.023 0.000 1.195 78 G CA -0.605 44.476 45.100 -0.032 0.000 0.776 78 G HN -0.578 7.910 8.290 -0.035 -0.219 0.654 79 N N -2.697 115.984 118.700 -0.032 0.000 2.984 79 N HA -0.299 nan 4.740 nan 0.000 0.227 79 N C -1.539 173.962 175.510 -0.015 0.000 0.903 79 N CA 0.898 53.938 53.050 -0.016 0.000 0.995 79 N CB -0.026 38.466 38.487 0.007 0.000 1.065 79 N HN 0.070 8.423 8.380 -0.045 0.000 0.585 80 E N -0.248 119.923 120.200 -0.048 0.000 2.383 80 E HA -0.016 nan 4.350 nan 0.000 0.264 80 E C -1.131 175.403 176.600 -0.110 0.000 1.050 80 E CA 0.733 57.104 56.400 -0.048 0.000 0.896 80 E CB 0.517 30.135 29.700 -0.137 0.000 0.982 80 E HN -0.318 7.923 8.360 -0.075 0.074 0.424 81 Q N 2.122 121.928 119.800 0.010 0.000 2.304 81 Q HA 0.246 nan 4.340 nan 0.000 0.270 81 Q C -1.624 174.525 176.000 0.249 0.000 1.035 81 Q CA -1.138 54.673 55.803 0.013 0.000 0.781 81 Q CB 3.023 31.782 28.738 0.036 0.000 1.261 81 Q HN 0.259 8.602 8.270 0.121 0.000 0.444 82 F N 3.478 123.410 119.950 -0.030 0.000 2.411 82 F HA 0.837 nan 4.527 nan 0.000 0.352 82 F C -0.444 175.333 175.800 -0.038 0.000 1.123 82 F CA -2.477 55.499 58.000 -0.039 0.000 1.044 82 F CB 1.032 40.008 39.000 -0.041 0.000 1.135 82 F HN 0.320 8.641 8.300 0.036 0.000 0.461 83 I N 4.845 125.494 120.570 0.131 0.000 2.569 83 I HA 0.212 nan 4.170 nan 0.000 0.290 83 I C -1.152 174.966 176.117 0.002 0.000 1.088 83 I CA -0.999 60.331 61.300 0.049 0.000 1.047 83 I CB 4.116 42.129 38.000 0.022 0.000 1.237 83 I HN 0.934 9.203 8.210 0.099 0.000 0.421 84 S N 6.641 122.334 115.700 -0.012 0.000 2.576 84 S HA 0.163 nan 4.470 nan 0.000 0.276 84 S C -0.823 173.743 174.600 -0.056 0.000 1.339 84 S CA 0.862 59.040 58.200 -0.037 0.000 1.039 84 S CB 0.437 63.616 63.200 -0.035 0.000 0.902 84 S HN 0.467 8.775 8.310 -0.003 0.000 0.516 85 A N 2.836 125.619 122.820 -0.061 0.000 2.454 85 A HA 0.186 nan 4.320 nan 0.000 0.260 85 A C 0.050 177.587 177.584 -0.078 0.000 1.106 85 A CA -0.140 51.852 52.037 -0.074 0.000 0.780 85 A CB -0.025 18.943 19.000 -0.054 0.000 1.044 85 A HN 0.027 8.142 8.150 -0.058 0.000 0.498 86 S N 3.523 119.156 115.700 -0.110 0.000 2.486 86 S HA 0.009 nan 4.470 nan 0.000 0.220 86 S C 0.167 174.724 174.600 -0.072 0.000 1.011 86 S CA 0.651 58.796 58.200 -0.092 0.000 0.921 86 S CB 0.743 63.875 63.200 -0.114 0.000 0.785 86 S HN 0.775 8.888 8.310 -0.156 0.103 0.517 87 K N -0.034 120.316 120.400 -0.084 0.000 2.557 87 K HA 0.323 nan 4.320 nan 0.000 0.261 87 K C -2.343 174.281 176.600 0.040 0.000 0.932 87 K CA -0.563 55.719 56.287 -0.008 0.000 0.829 87 K CB 3.404 35.905 32.500 0.001 0.000 1.358 87 K HN -0.705 7.460 8.250 -0.141 0.000 0.430 88 S N 1.741 117.524 115.700 0.139 0.000 2.473 88 S HA 0.665 nan 4.470 nan 0.000 0.307 88 S C -0.733 174.007 174.600 0.233 0.000 1.094 88 S CA -0.714 57.614 58.200 0.214 0.000 1.070 88 S CB 1.809 65.188 63.200 0.297 0.000 1.019 88 S HN 0.228 8.637 8.310 0.165 0.000 0.480 89 I N 7.185 127.895 120.570 0.234 0.000 2.460 89 I HA 0.133 nan 4.170 nan 0.000 0.277 89 I C -1.509 174.755 176.117 0.244 0.000 1.057 89 I CA -0.987 60.441 61.300 0.214 0.000 1.179 89 I CB 0.972 39.107 38.000 0.224 0.000 1.329 89 I HN 0.899 9.157 8.210 0.258 0.107 0.478 90 V N 7.604 127.591 119.914 0.122 0.000 2.740 90 V HA -0.148 nan 4.120 nan 0.000 0.303 90 V C -0.085 176.102 176.094 0.156 0.000 1.054 90 V CA -0.108 62.234 62.300 0.071 0.000 1.106 90 V CB -0.208 31.555 31.823 -0.101 0.000 0.957 90 V HN 0.285 8.495 8.190 0.033 0.000 0.486 91 H N 8.360 127.429 119.070 -0.001 0.000 3.125 91 H HA 0.025 nan 4.556 nan 0.000 0.310 91 H C 0.122 175.436 175.328 -0.023 0.000 0.980 91 H CA 0.064 55.997 56.048 -0.191 0.000 1.422 91 H CB 1.500 30.945 29.762 -0.527 0.000 1.432 91 H HN 0.043 8.369 8.280 0.078 0.000 0.577 92 P HA -0.162 nan 4.420 nan 0.000 0.217 92 P C -0.291 177.046 177.300 0.063 0.000 1.148 92 P CA 1.994 65.068 63.100 -0.042 0.000 0.828 92 P CB 0.192 31.851 31.700 -0.068 0.000 0.783 93 S N -3.262 112.571 115.700 0.222 0.000 2.614 93 S HA -0.001 nan 4.470 nan 0.000 0.230 93 S C -0.608 174.098 174.600 0.176 0.000 0.952 93 S CA -0.027 58.301 58.200 0.214 0.000 0.949 93 S CB 0.424 63.754 63.200 0.217 0.000 0.786 93 S HN -0.574 7.875 8.310 0.232 0.000 0.478 94 Y N 4.822 125.164 120.300 0.071 0.000 2.717 94 Y HA -0.286 nan 4.550 nan 0.000 0.330 94 Y C -1.602 174.289 175.900 -0.014 0.000 1.217 94 Y CA 1.038 59.136 58.100 -0.003 0.000 1.506 94 Y CB 0.232 38.693 38.460 0.001 0.000 1.268 94 Y HN -0.481 7.925 8.280 0.321 0.066 0.561 95 N N 7.320 125.658 118.700 -0.602 0.000 2.443 95 N HA 0.204 nan 4.740 nan 0.000 0.269 95 N C -0.166 174.821 175.510 -0.873 0.000 0.985 95 N CA -1.293 51.407 53.050 -0.583 0.000 0.921 95 N CB 1.992 40.309 38.487 -0.283 0.000 1.195 95 N HN -0.077 8.071 8.380 -0.387 0.000 0.492 96 S N 5.878 121.097 115.700 -0.801 0.000 2.453 96 S HA -0.092 nan 4.470 nan 0.000 0.231 96 S C 1.043 175.461 174.600 -0.304 0.000 1.005 96 S CA 2.335 60.203 58.200 -0.552 0.000 0.949 96 S CB 0.054 63.090 63.200 -0.273 0.000 0.774 96 S HN 0.543 8.500 8.310 -0.589 0.000 0.510 97 N N 0.964 119.498 118.700 -0.277 0.000 2.290 97 N HA 0.027 nan 4.740 nan 0.000 0.179 97 N C 1.272 176.623 175.510 -0.265 0.000 1.016 97 N CA 1.760 54.676 53.050 -0.223 0.000 0.871 97 N CB 0.184 38.567 38.487 -0.173 0.000 0.987 97 N HN 0.243 8.699 8.380 -0.294 -0.253 0.431 98 T N -4.453 109.942 114.554 -0.266 0.000 3.065 98 T HA 0.128 nan 4.350 nan 0.000 0.252 98 T C 0.628 175.145 174.700 -0.306 0.000 1.099 98 T CA -0.311 61.629 62.100 -0.268 0.000 1.063 98 T CB 1.015 69.779 68.868 -0.175 0.000 0.948 98 T HN -0.483 7.875 8.240 -0.264 -0.277 0.506 99 L N -1.620 119.447 121.223 -0.260 0.000 4.429 99 L HA -0.423 nan 4.340 nan 0.000 0.422 99 L C -1.267 175.635 176.870 0.054 0.000 1.149 99 L CA -0.058 54.737 54.840 -0.075 0.000 0.972 99 L CB -2.717 39.214 42.059 -0.213 0.000 2.059 99 L HN 0.193 8.197 8.230 -0.301 0.046 0.870 100 N N 0.312 119.001 118.700 -0.018 0.000 2.518 100 N HA -0.096 nan 4.740 nan 0.000 0.266 100 N C 0.050 175.612 175.510 0.087 0.000 1.196 100 N CA 0.970 54.044 53.050 0.039 0.000 0.947 100 N CB 0.775 39.257 38.487 -0.008 0.000 1.098 100 N HN -0.564 7.700 8.380 -0.112 0.049 0.450 101 N N -0.025 118.714 118.700 0.066 0.000 2.758 101 N HA -0.467 nan 4.740 nan 0.000 0.248 101 N C -1.402 174.068 175.510 -0.067 0.000 1.076 101 N CA 1.514 54.505 53.050 -0.099 0.000 0.696 101 N CB -1.247 37.083 38.487 -0.261 0.000 0.979 101 N HN 0.634 9.075 8.380 0.102 0.000 0.550 102 D N -0.365 120.042 120.400 0.012 0.000 2.508 102 D HA 0.094 nan 4.640 nan 0.000 0.224 102 D C -1.914 174.263 176.300 -0.205 0.000 1.171 102 D CA -0.410 53.567 54.000 -0.040 0.000 1.006 102 D CB -0.390 40.504 40.800 0.157 0.000 1.073 102 D HN -0.122 8.274 8.370 0.043 0.000 0.513 103 I N 2.941 123.332 120.570 -0.298 0.000 2.752 103 I HA 0.691 nan 4.170 nan 0.000 0.295 103 I C -3.145 172.923 176.117 -0.082 0.000 1.219 103 I CA -1.067 60.090 61.300 -0.238 0.000 1.030 103 I CB 4.025 41.735 38.000 -0.483 0.000 1.259 103 I HN -0.162 7.829 8.210 -0.306 0.036 0.423 104 M N 6.105 125.735 119.600 0.050 0.000 2.433 104 M HA 0.687 nan 4.480 nan 0.000 0.290 104 M C -2.700 173.734 176.300 0.223 0.000 1.173 104 M CA -0.949 54.446 55.300 0.158 0.000 0.905 104 M CB 4.660 37.310 32.600 0.084 0.000 1.692 104 M HN 0.511 8.825 8.290 0.039 0.000 0.462 105 L N 3.438 124.833 121.223 0.288 0.000 2.307 105 L HA 0.768 nan 4.340 nan 0.000 0.284 105 L C -1.462 175.612 176.870 0.339 0.000 1.023 105 L CA -0.955 54.069 54.840 0.307 0.000 0.810 105 L CB 2.390 44.599 42.059 0.250 0.000 1.231 105 L HN 0.646 8.970 8.230 0.328 0.102 0.423 106 I N 2.238 122.987 120.570 0.300 0.000 2.406 106 I HA 0.412 nan 4.170 nan 0.000 0.290 106 I C -1.868 174.212 176.117 -0.061 0.000 0.999 106 I CA -1.196 60.177 61.300 0.122 0.000 1.124 106 I CB 2.243 40.281 38.000 0.064 0.000 1.289 106 I HN 0.919 9.328 8.210 0.332 0.000 0.441 107 K N 7.119 127.258 120.400 -0.434 0.000 2.201 107 K HA 0.489 nan 4.320 nan 0.000 0.278 107 K C -1.196 175.116 176.600 -0.479 0.000 1.027 107 K CA -1.229 54.461 56.287 -0.995 0.000 0.909 107 K CB 1.856 33.622 32.500 -1.223 0.000 1.062 107 K HN 0.670 8.758 8.250 -0.271 0.000 0.465 108 L N 5.278 126.259 121.223 -0.404 0.000 2.395 108 L HA 0.094 nan 4.340 nan 0.000 0.269 108 L C 0.280 177.034 176.870 -0.194 0.000 1.133 108 L CA -0.253 54.458 54.840 -0.214 0.000 0.812 108 L CB 0.281 42.257 42.059 -0.139 0.000 1.125 108 L HN 0.525 8.443 8.230 -0.519 0.000 0.452 109 K N 2.665 122.991 120.400 -0.123 0.000 2.103 109 K HA -0.328 nan 4.320 nan 0.000 0.207 109 K C -0.521 176.031 176.600 -0.080 0.000 1.048 109 K CA 2.564 58.795 56.287 -0.094 0.000 0.930 109 K CB 0.400 32.864 32.500 -0.060 0.000 0.716 109 K HN 0.709 8.899 8.250 -0.101 0.000 0.444 110 S N -4.556 111.104 115.700 -0.067 0.000 2.618 110 S HA 0.089 nan 4.470 nan 0.000 0.277 110 S C -1.726 172.847 174.600 -0.045 0.000 1.138 110 S CA -1.307 56.863 58.200 -0.050 0.000 0.844 110 S CB 2.946 66.128 63.200 -0.029 0.000 1.127 110 S HN -0.711 7.561 8.310 -0.063 0.000 0.474 111 A N 0.423 123.225 122.820 -0.030 0.000 2.477 111 A HA -0.015 nan 4.320 nan 0.000 0.246 111 A C -0.328 177.256 177.584 0.000 0.000 1.078 111 A CA 0.152 52.181 52.037 -0.014 0.000 0.770 111 A CB 0.096 19.097 19.000 0.001 0.000 1.011 111 A HN 0.173 8.307 8.150 -0.026 0.000 0.494 112 A N 3.978 126.805 122.820 0.012 0.000 2.466 112 A HA -0.091 nan 4.320 nan 0.000 0.238 112 A C -0.590 177.008 177.584 0.024 0.000 1.074 112 A CA -0.022 52.029 52.037 0.023 0.000 0.774 112 A CB 0.756 19.779 19.000 0.039 0.000 1.015 112 A HN 0.531 8.598 8.150 0.012 0.090 0.498 113 S N 1.827 117.540 115.700 0.021 0.000 2.416 113 S HA -0.030 nan 4.470 nan 0.000 0.287 113 S C -1.091 173.525 174.600 0.027 0.000 1.139 113 S CA -0.053 58.159 58.200 0.019 0.000 1.058 113 S CB 0.368 63.574 63.200 0.010 0.000 0.967 113 S HN 0.149 8.849 8.310 0.018 -0.379 0.495 114 L N 6.465 127.707 121.223 0.032 0.000 2.312 114 L HA 0.230 nan 4.340 nan 0.000 0.281 114 L C -0.803 176.086 176.870 0.032 0.000 1.070 114 L CA -0.266 54.597 54.840 0.039 0.000 0.805 114 L CB 0.598 42.684 42.059 0.046 0.000 1.174 114 L HN 0.268 8.516 8.230 0.030 0.000 0.434 115 N N 4.248 122.967 118.700 0.033 0.000 3.662 115 N HA 0.238 nan 4.740 nan 0.000 0.343 115 N C -1.015 174.513 175.510 0.030 0.000 1.583 115 N CA -0.495 52.571 53.050 0.026 0.000 0.710 115 N CB 0.796 39.295 38.487 0.019 0.000 2.746 115 N HN 0.526 8.930 8.380 0.039 0.000 0.577 116 S N -0.580 115.135 115.700 0.025 0.000 2.335 116 S HA -0.109 nan 4.470 nan 0.000 0.217 116 S C 1.097 175.714 174.600 0.028 0.000 1.032 116 S CA 2.383 60.599 58.200 0.026 0.000 0.985 116 S CB 0.178 63.390 63.200 0.020 0.000 0.896 116 S HN -0.068 8.254 8.310 0.020 0.000 0.445 117 R N -0.793 119.721 120.500 0.023 0.000 2.189 117 R HA -0.062 nan 4.340 nan 0.000 0.223 117 R C -0.560 175.757 176.300 0.028 0.000 1.092 117 R CA 0.831 56.944 56.100 0.022 0.000 0.989 117 R CB 0.421 30.732 30.300 0.019 0.000 0.876 117 R HN -0.337 8.078 8.270 0.021 -0.133 0.457 118 V N -1.420 118.517 119.914 0.038 0.000 2.525 118 V HA 0.198 nan 4.120 nan 0.000 0.299 118 V C -2.312 173.822 176.094 0.066 0.000 1.034 118 V CA -1.267 61.064 62.300 0.052 0.000 0.863 118 V CB 2.476 34.330 31.823 0.051 0.000 0.999 118 V HN -0.381 8.029 8.190 0.036 -0.199 0.423 119 A N 6.471 129.347 122.820 0.093 0.000 2.594 119 A HA 0.581 nan 4.320 nan 0.000 0.295 119 A C -2.745 174.934 177.584 0.158 0.000 1.071 119 A CA -0.867 51.237 52.037 0.111 0.000 0.685 119 A CB 3.101 22.168 19.000 0.111 0.000 1.285 119 A HN -0.161 7.953 8.150 0.101 0.097 0.405 120 S N -0.292 115.484 115.700 0.127 0.000 2.652 120 S HA 0.326 nan 4.470 nan 0.000 0.270 120 S C -0.592 174.062 174.600 0.090 0.000 1.243 120 S CA -0.517 57.759 58.200 0.126 0.000 0.999 120 S CB 1.097 64.351 63.200 0.089 0.000 0.973 120 S HN -0.128 8.241 8.310 0.098 0.000 0.544 121 I N 0.929 121.507 120.570 0.013 0.000 2.562 121 I HA 0.201 nan 4.170 nan 0.000 0.301 121 I C -0.938 175.127 176.117 -0.086 0.000 1.003 121 I CA -1.631 59.577 61.300 -0.154 0.000 1.127 121 I CB 3.153 40.831 38.000 -0.537 0.000 1.304 121 I HN 0.075 8.311 8.210 0.045 0.000 0.446 122 S N 7.020 122.669 115.700 -0.085 0.000 2.584 122 S HA 0.181 nan 4.470 nan 0.000 0.273 122 S C -0.990 173.582 174.600 -0.047 0.000 1.311 122 S CA -0.204 57.968 58.200 -0.047 0.000 1.034 122 S CB 0.996 64.173 63.200 -0.038 0.000 0.939 122 S HN 0.344 8.591 8.310 -0.106 0.000 0.513 123 L N 1.914 123.124 121.223 -0.021 0.000 2.436 123 L HA 0.229 nan 4.340 nan 0.000 0.265 123 L C -1.253 175.613 176.870 -0.007 0.000 1.168 123 L CA -2.353 52.485 54.840 -0.002 0.000 0.815 123 L CB -0.141 41.925 42.059 0.012 0.000 1.109 123 L HN 0.226 8.446 8.230 -0.016 0.000 0.462 124 P HA 0.056 nan 4.420 nan 0.000 0.274 124 P C -1.495 175.803 177.300 -0.002 0.000 1.237 124 P CA -0.349 62.747 63.100 -0.007 0.000 0.793 124 P CB 0.478 32.173 31.700 -0.008 0.000 0.977 128 c N 1.407 119.980 118.600 -0.045 0.000 2.652 128 c HA 0.024 nan 4.570 nan 0.000 0.412 128 c C 0.249 174.276 174.090 -0.104 0.000 1.294 128 c CA -0.787 55.500 56.329 -0.071 0.000 2.127 128 c CB 0.030 42.502 42.510 -0.063 0.000 2.691 128 c HN 0.074 8.282 8.230 -0.038 0.000 0.615 129 A N 3.753 126.473 122.820 -0.167 0.000 2.322 129 A HA 0.345 nan 4.320 nan 0.000 0.269 129 A C -0.621 176.854 177.584 -0.181 0.000 1.094 129 A CA -0.370 51.559 52.037 -0.180 0.000 0.807 129 A CB 0.865 19.720 19.000 -0.243 0.000 1.047 129 A HN 0.144 8.167 8.150 -0.213 0.000 0.487 133 G N 1.764 110.523 108.800 -0.069 0.000 2.241 133 G HA2 -0.325 nan 3.960 nan 0.000 0.244 133 G HA3 -0.325 nan 3.960 nan 0.000 0.244 133 G C -0.264 174.595 174.900 -0.068 0.000 0.998 133 G CA 0.082 45.146 45.100 -0.060 0.000 0.621 133 G HN 0.609 8.739 8.290 -0.073 0.116 0.519 134 T N 4.478 118.979 114.554 -0.088 0.000 2.888 134 T HA -0.111 nan 4.350 nan 0.000 0.301 134 T C -0.357 174.294 174.700 -0.082 0.000 1.001 134 T CA 1.549 63.597 62.100 -0.086 0.000 1.147 134 T CB 0.240 69.038 68.868 -0.116 0.000 0.931 134 T HN -0.291 7.818 8.240 -0.103 0.069 0.541 135 Q N 3.285 123.053 119.800 -0.055 0.000 2.259 135 Q HA 0.628 nan 4.340 nan 0.000 0.249 135 Q C -0.733 175.245 176.000 -0.036 0.000 0.914 135 Q CA -0.220 55.560 55.803 -0.038 0.000 0.904 135 Q CB 1.538 30.272 28.738 -0.008 0.000 1.213 135 Q HN 0.152 8.395 8.270 -0.045 0.000 0.428 136 c N -0.170 118.413 118.600 -0.029 0.000 2.994 136 c HA 0.731 nan 4.570 nan 0.000 0.304 136 c C -1.856 172.238 174.090 0.006 0.000 1.273 136 c CA -1.130 55.183 56.329 -0.027 0.000 1.537 136 c CB 4.225 46.699 42.510 -0.061 0.000 2.001 136 c HN 0.517 8.732 8.230 -0.025 0.000 0.471 137 L N 0.998 122.234 121.223 0.021 0.000 2.305 137 L HA 0.857 nan 4.340 nan 0.000 0.284 137 L C -2.243 174.640 176.870 0.022 0.000 1.013 137 L CA -1.154 53.711 54.840 0.042 0.000 0.819 137 L CB 2.571 44.677 42.059 0.077 0.000 1.227 137 L HN 0.755 8.889 8.230 0.017 0.107 0.417 138 I N 7.866 128.433 120.570 -0.006 0.000 2.441 138 I HA 0.595 nan 4.170 nan 0.000 0.295 138 I C -1.784 174.298 176.117 -0.059 0.000 0.994 138 I CA -0.889 60.401 61.300 -0.015 0.000 1.144 138 I CB 1.480 39.472 38.000 -0.013 0.000 1.314 138 I HN 0.932 9.141 8.210 -0.002 0.000 0.445 139 S N 5.073 120.731 115.700 -0.071 0.000 2.564 139 S HA 0.808 nan 4.470 nan 0.000 0.274 139 S C -0.924 173.552 174.600 -0.206 0.000 1.124 139 S CA -1.938 56.146 58.200 -0.194 0.000 0.869 139 S CB 3.570 66.620 63.200 -0.251 0.000 1.105 139 S HN -0.099 8.201 8.310 -0.017 0.000 0.472 140 G N -1.098 107.495 108.800 -0.346 0.000 2.322 140 G HA2 0.315 nan 3.960 nan 0.000 0.295 140 G HA3 0.315 nan 3.960 nan 0.000 0.295 140 G C -2.267 172.411 174.900 -0.370 0.000 1.369 140 G CA 0.575 45.495 45.100 -0.301 0.000 0.821 140 G HN 0.352 8.393 8.290 -0.415 0.000 0.536 141 W N 0.383 121.638 121.300 -0.075 0.000 3.067 141 W HA 0.356 nan 4.660 nan 0.000 0.417 141 W C -0.043 176.525 176.519 0.082 0.000 1.029 141 W CA -1.034 56.234 57.345 -0.128 0.000 1.992 141 W CB 0.421 29.581 29.460 -0.501 0.000 1.122 141 W HN 0.575 8.946 8.180 0.319 0.000 0.681 142 G N 0.140 109.118 108.800 0.296 0.000 2.588 142 G HA2 -0.127 nan 3.960 nan 0.000 0.278 142 G HA3 -0.127 nan 3.960 nan 0.000 0.278 142 G C -1.277 173.591 174.900 -0.053 0.000 1.307 142 G CA -0.634 44.641 45.100 0.291 0.000 1.016 142 G HN -0.421 8.182 8.290 0.194 -0.196 0.503 143 N N -1.786 116.688 118.700 -0.376 0.000 2.412 143 N HA -0.192 nan 4.740 nan 0.000 0.254 143 N C 1.292 176.649 175.510 -0.255 0.000 1.232 143 N CA 1.060 53.722 53.050 -0.646 0.000 0.880 143 N CB 0.768 38.918 38.487 -0.561 0.000 1.076 143 N HN -0.292 7.990 8.380 -0.163 0.000 0.458 144 T N -0.026 114.395 114.554 -0.222 0.000 3.069 144 T HA 0.169 nan 4.350 nan 0.000 0.252 144 T C -0.418 174.236 174.700 -0.078 0.000 1.053 144 T CA 0.014 62.050 62.100 -0.107 0.000 0.964 144 T CB 0.447 69.271 68.868 -0.073 0.000 1.005 144 T HN 0.370 8.433 8.240 -0.294 0.000 0.532 145 K N 2.166 122.511 120.400 -0.091 0.000 2.292 145 K HA 0.329 nan 4.320 nan 0.000 0.257 145 K C -0.486 176.094 176.600 -0.033 0.000 0.940 145 K CA -1.150 55.107 56.287 -0.049 0.000 0.811 145 K CB 1.779 34.255 32.500 -0.041 0.000 1.120 145 K HN -0.577 7.834 8.250 -0.142 -0.246 0.428 146 S N 3.145 118.837 115.700 -0.012 0.000 2.461 146 S HA -0.147 nan 4.470 nan 0.000 0.228 146 S C 0.110 174.715 174.600 0.008 0.000 1.005 146 S CA 1.634 59.835 58.200 0.003 0.000 0.942 146 S CB 0.436 63.642 63.200 0.010 0.000 0.776 146 S HN 0.332 8.635 8.310 -0.011 0.000 0.514 147 S N 1.905 117.608 115.700 0.005 0.000 2.756 147 S HA 0.135 nan 4.470 nan 0.000 0.303 147 S C -0.702 173.902 174.600 0.007 0.000 1.135 147 S CA -0.153 58.053 58.200 0.010 0.000 1.066 147 S CB 0.805 64.012 63.200 0.011 0.000 1.008 147 S HN -0.391 7.894 8.310 -0.001 0.024 0.482 148 G N 3.249 112.057 108.800 0.013 0.000 2.566 148 G HA2 -0.269 nan 3.960 nan 0.000 0.599 148 G HA3 -0.269 nan 3.960 nan 0.000 0.599 148 G C -2.432 172.471 174.900 0.006 0.000 1.292 148 G CA -0.781 44.328 45.100 0.016 0.000 0.922 148 G HN -0.161 8.139 8.290 0.017 0.000 0.514 149 T N 0.499 115.064 114.554 0.018 0.000 2.861 149 T HA 0.243 nan 4.350 nan 0.000 0.287 149 T C -1.816 172.885 174.700 0.001 0.000 1.003 149 T CA -0.382 61.724 62.100 0.010 0.000 0.977 149 T CB 1.828 70.775 68.868 0.131 0.000 0.996 149 T HN -0.149 8.110 8.240 0.031 0.000 0.448 150 S N 3.634 119.269 115.700 -0.109 0.000 2.614 150 S HA 0.267 nan 4.470 nan 0.000 0.259 150 S C -1.717 172.802 174.600 -0.136 0.000 1.118 150 S CA 0.275 58.456 58.200 -0.031 0.000 1.065 150 S CB 1.950 65.133 63.200 -0.027 0.000 1.121 150 S HN 0.680 9.176 8.310 -0.300 -0.367 0.458 151 Y N 5.983 126.323 120.300 0.065 0.000 2.320 151 Y HA 0.190 nan 4.550 nan 0.000 0.334 151 Y C -1.484 174.464 175.900 0.081 0.000 1.055 151 Y CA -2.592 55.559 58.100 0.086 0.000 1.143 151 Y CB 0.475 38.995 38.460 0.099 0.000 1.193 151 Y HN 0.012 8.481 8.280 0.314 0.000 0.477 152 P HA 0.136 nan 4.420 nan 0.000 0.279 152 P C -1.524 175.906 177.300 0.217 0.000 1.252 152 P CA -0.626 62.575 63.100 0.168 0.000 0.811 152 P CB 1.091 32.857 31.700 0.111 0.000 1.035 153 D N -1.057 119.443 120.400 0.167 0.000 2.216 153 D HA 0.016 nan 4.640 nan 0.000 0.208 153 D C -0.618 175.834 176.300 0.254 0.000 0.960 153 D CA 2.066 56.158 54.000 0.154 0.000 0.861 153 D CB 0.740 41.599 40.800 0.098 0.000 0.985 153 D HN 0.511 8.959 8.370 0.130 0.000 0.493 154 V N -8.494 111.555 119.914 0.225 0.000 2.966 154 V HA 0.496 nan 4.120 nan 0.000 0.317 154 V C -0.869 175.261 176.094 0.060 0.000 1.070 154 V CA -3.267 59.164 62.300 0.218 0.000 1.008 154 V CB 2.262 34.141 31.823 0.093 0.000 1.070 154 V HN -0.812 7.473 8.190 0.158 0.000 0.457 155 L N 2.310 123.433 121.223 -0.166 0.000 2.410 155 L HA 0.118 nan 4.340 nan 0.000 0.273 155 L C -0.664 175.950 176.870 -0.425 0.000 1.152 155 L CA 0.791 55.212 54.840 -0.698 0.000 0.855 155 L CB 0.880 42.487 42.059 -0.752 0.000 1.129 155 L HN -0.040 8.373 8.230 0.003 -0.181 0.463 156 K N 5.329 125.459 120.400 -0.449 0.000 2.156 156 K HA 0.718 nan 4.320 nan 0.000 0.250 156 K C -1.562 174.783 176.600 -0.426 0.000 0.955 156 K CA -2.394 53.682 56.287 -0.352 0.000 0.855 156 K CB 2.494 34.854 32.500 -0.233 0.000 1.101 156 K HN -0.067 7.847 8.250 -0.560 0.000 0.434 157 c N -0.400 117.849 118.600 -0.585 0.000 2.707 157 c HA 0.943 nan 4.570 nan 0.000 0.313 157 c C -1.895 171.835 174.090 -0.599 0.000 1.209 157 c CA -0.691 55.228 56.329 -0.683 0.000 1.635 157 c CB 3.124 45.011 42.510 -1.038 0.000 2.206 157 c HN 0.663 8.502 8.230 -0.651 0.000 0.485 158 L N 1.232 122.314 121.223 -0.234 0.000 2.526 158 L HA 0.314 nan 4.340 nan 0.000 0.263 158 L C -2.812 174.127 176.870 0.116 0.000 0.943 158 L CA 0.467 55.318 54.840 0.018 0.000 0.859 158 L CB 4.547 46.638 42.059 0.053 0.000 1.313 158 L HN 0.744 8.866 8.230 -0.180 0.000 0.406 159 K N 6.415 126.952 120.400 0.228 0.000 2.227 159 K HA 0.639 nan 4.320 nan 0.000 0.280 159 K C -1.439 175.289 176.600 0.214 0.000 1.041 159 K CA -0.899 55.503 56.287 0.192 0.000 0.905 159 K CB 0.987 33.607 32.500 0.200 0.000 1.068 159 K HN 0.347 8.771 8.250 0.289 0.000 0.470 160 A N 5.161 128.035 122.820 0.090 0.000 2.520 160 A HA 0.661 nan 4.320 nan 0.000 0.298 160 A C -3.467 174.044 177.584 -0.121 0.000 1.051 160 A CA -2.525 49.492 52.037 -0.033 0.000 0.690 160 A CB 2.556 21.538 19.000 -0.030 0.000 1.281 160 A HN 0.740 8.918 8.150 0.046 0.000 0.402 161 P HA 0.616 nan 4.420 nan 0.000 0.287 161 P C -1.214 176.012 177.300 -0.122 0.000 1.270 161 P CA -1.271 61.736 63.100 -0.154 0.000 0.844 161 P CB 1.264 32.871 31.700 -0.155 0.000 1.068 162 I N 0.514 121.026 120.570 -0.097 0.000 2.556 162 I HA 0.037 nan 4.170 nan 0.000 0.284 162 I C -0.027 176.069 176.117 -0.034 0.000 1.114 162 I CA 0.657 61.923 61.300 -0.058 0.000 1.418 162 I CB -0.072 37.804 38.000 -0.206 0.000 1.394 162 I HN 0.221 8.363 8.210 -0.113 0.000 0.552 163 L N 6.387 127.628 121.223 0.029 0.000 2.439 163 L HA 0.150 nan 4.340 nan 0.000 0.259 163 L C -0.319 176.566 176.870 0.026 0.000 1.129 163 L CA -0.826 54.023 54.840 0.015 0.000 0.803 163 L CB 0.319 42.397 42.059 0.032 0.000 1.161 163 L HN 0.197 8.492 8.230 0.109 0.000 0.462 164 S N -1.570 114.139 115.700 0.014 0.000 2.593 164 S HA -0.038 nan 4.470 nan 0.000 0.269 164 S C 0.445 175.069 174.600 0.039 0.000 1.334 164 S CA -1.112 57.097 58.200 0.016 0.000 1.015 164 S CB 1.543 64.747 63.200 0.007 0.000 0.912 164 S HN 0.032 8.347 8.310 0.007 0.000 0.541 165 D N 3.527 123.951 120.400 0.040 0.000 2.178 165 D HA -0.149 nan 4.640 nan 0.000 0.202 165 D C 2.169 178.500 176.300 0.052 0.000 0.974 165 D CA 3.416 57.450 54.000 0.057 0.000 0.841 165 D CB -0.396 40.435 40.800 0.052 0.000 0.953 165 D HN 0.638 9.024 8.370 0.026 0.000 0.478 166 S N -1.001 114.720 115.700 0.035 0.000 2.406 166 S HA -0.204 nan 4.470 nan 0.000 0.228 166 S C 1.981 176.599 174.600 0.030 0.000 1.020 166 S CA 2.971 61.190 58.200 0.031 0.000 0.965 166 S CB -0.142 63.070 63.200 0.020 0.000 0.798 166 S HN -0.035 8.291 8.310 0.027 0.000 0.488 167 S N 3.839 119.554 115.700 0.026 0.000 2.383 167 S HA -0.239 nan 4.470 nan 0.000 0.227 167 S C 1.649 176.266 174.600 0.028 0.000 1.026 167 S CA 3.939 62.150 58.200 0.017 0.000 0.981 167 S CB -0.124 63.083 63.200 0.012 0.000 0.818 167 S HN -0.650 7.675 8.310 0.025 0.000 0.472 168 c N 2.766 121.403 118.600 0.061 0.000 2.436 168 c HA -0.321 nan 4.570 nan 0.000 0.277 168 c C 1.327 175.495 174.090 0.130 0.000 1.241 168 c CA 3.572 59.965 56.329 0.108 0.000 1.721 168 c CB -1.282 41.302 42.510 0.124 0.000 2.043 168 c HN 0.032 8.298 8.230 0.061 0.000 0.472 169 K N -1.183 119.280 120.400 0.106 0.000 2.211 169 K HA -0.343 nan 4.320 nan 0.000 0.203 169 K C 1.587 178.232 176.600 0.075 0.000 1.050 169 K CA 3.054 59.406 56.287 0.108 0.000 0.945 169 K CB -0.199 32.351 32.500 0.083 0.000 0.732 169 K HN 0.102 8.404 8.250 0.088 0.000 0.451 170 S N -1.673 114.049 115.700 0.036 0.000 2.387 170 S HA -0.144 nan 4.470 nan 0.000 0.226 170 S C 0.809 175.385 174.600 -0.040 0.000 1.026 170 S CA 2.441 60.643 58.200 0.004 0.000 0.972 170 S CB 0.069 63.264 63.200 -0.009 0.000 0.814 170 S HN -0.305 8.027 8.310 0.035 0.000 0.477 171 A N -0.441 122.324 122.820 -0.092 0.000 1.897 171 A HA -0.079 nan 4.320 nan 0.000 0.215 171 A C 0.813 178.134 177.584 -0.439 0.000 1.181 171 A CA 2.120 53.969 52.037 -0.313 0.000 0.620 171 A CB 0.626 19.379 19.000 -0.411 0.000 0.821 171 A HN -0.496 7.541 8.150 -0.042 0.088 0.443 172 Y N -4.634 115.700 120.300 0.056 0.000 2.562 172 Y HA 0.372 nan 4.550 nan 0.000 0.363 172 Y C -2.487 173.478 175.900 0.108 0.000 0.991 172 Y CA -3.971 54.196 58.100 0.111 0.000 1.121 172 Y CB -0.189 38.374 38.460 0.172 0.000 1.159 172 Y HN -0.288 8.063 8.280 0.118 0.000 0.651 173 P HA -0.076 nan 4.420 nan 0.000 0.267 173 P C 0.257 177.631 177.300 0.123 0.000 1.209 173 P CA 1.040 64.214 63.100 0.123 0.000 0.763 173 P CB 0.009 31.752 31.700 0.072 0.000 0.816 174 G N 3.643 112.505 108.800 0.104 0.000 2.184 174 G HA2 -0.372 nan 3.960 nan 0.000 0.264 174 G HA3 -0.372 nan 3.960 nan 0.000 0.264 174 G C 0.040 174.991 174.900 0.086 0.000 0.975 174 G CA 0.680 45.827 45.100 0.077 0.000 0.642 174 G HN 0.322 8.674 8.290 0.104 0.000 0.536 175 Q N -2.053 117.837 119.800 0.149 0.000 2.217 175 Q HA 0.072 nan 4.340 nan 0.000 0.217 175 Q C -0.723 175.409 176.000 0.220 0.000 0.844 175 Q CA -0.247 55.645 55.803 0.148 0.000 0.957 175 Q CB 1.351 30.215 28.738 0.210 0.000 1.127 175 Q HN -0.248 8.091 8.270 0.198 0.049 0.503 176 I N 0.162 120.855 120.570 0.206 0.000 2.312 176 I HA 0.028 nan 4.170 nan 0.000 0.290 176 I C 0.034 176.230 176.117 0.132 0.000 1.008 176 I CA -1.587 59.830 61.300 0.194 0.000 1.226 176 I CB -1.056 37.046 38.000 0.170 0.000 1.371 176 I HN -0.262 8.051 8.210 0.171 0.000 0.468 177 T N 2.836 117.465 114.554 0.124 0.000 2.852 177 T HA 0.397 nan 4.350 nan 0.000 0.281 177 T C 1.047 175.798 174.700 0.085 0.000 0.993 177 T CA -1.670 60.480 62.100 0.084 0.000 0.933 177 T CB 2.097 71.005 68.868 0.068 0.000 1.187 177 T HN -0.391 7.941 8.240 0.153 0.000 0.559 178 S N -2.669 113.066 115.700 0.059 0.000 2.547 178 S HA -0.210 nan 4.470 nan 0.000 0.235 178 S C 1.014 175.655 174.600 0.068 0.000 0.980 178 S CA 2.185 60.417 58.200 0.053 0.000 0.941 178 S CB -0.207 63.004 63.200 0.018 0.000 0.763 178 S HN 0.261 8.596 8.310 0.042 0.000 0.532 179 N N 0.508 119.262 118.700 0.090 0.000 2.251 179 N HA 0.139 nan 4.740 nan 0.000 0.217 179 N C -1.640 173.989 175.510 0.198 0.000 1.124 179 N CA -0.303 52.833 53.050 0.143 0.000 0.843 179 N CB 0.834 39.425 38.487 0.174 0.000 1.024 179 N HN -0.644 7.711 8.380 0.087 0.077 0.501 180 M N -0.985 118.719 119.600 0.173 0.000 2.550 180 M HA 0.622 nan 4.480 nan 0.000 0.292 180 M C -2.413 174.003 176.300 0.194 0.000 1.221 180 M CA -0.173 55.201 55.300 0.124 0.000 0.873 180 M CB 5.044 37.703 32.600 0.099 0.000 1.727 180 M HN -0.783 7.524 8.290 0.160 0.079 0.459 181 F N -4.790 115.207 119.950 0.078 0.000 2.645 181 F HA 0.580 nan 4.527 nan 0.000 0.310 181 F C -2.497 173.358 175.800 0.092 0.000 1.102 181 F CA -2.012 56.031 58.000 0.071 0.000 0.952 181 F CB 2.816 41.855 39.000 0.066 0.000 1.326 181 F HN 0.459 8.582 8.300 -0.295 0.000 0.456 182 c N 0.571 119.337 118.600 0.276 0.000 2.370 182 c HA 0.771 nan 4.570 nan 0.000 0.354 182 c C -1.021 173.281 174.090 0.353 0.000 1.218 182 c CA -0.559 55.891 56.329 0.201 0.000 2.154 182 c CB 1.153 43.746 42.510 0.138 0.000 2.391 182 c HN 0.840 9.258 8.230 0.314 0.000 0.540 183 A N 3.219 126.235 122.820 0.328 0.000 2.569 183 A HA 0.486 nan 4.320 nan 0.000 0.282 183 A C -2.708 174.931 177.584 0.092 0.000 1.165 183 A CA 0.002 52.140 52.037 0.169 0.000 0.747 183 A CB 2.328 21.338 19.000 0.018 0.000 1.215 183 A HN 0.228 8.611 8.150 0.388 0.000 0.431 184 Y N 1.581 121.915 120.300 0.056 0.000 2.353 184 Y HA 0.077 nan 4.550 nan 0.000 0.340 184 Y C -0.037 175.879 175.900 0.026 0.000 0.972 184 Y CA -1.938 56.184 58.100 0.036 0.000 1.157 184 Y CB 1.167 39.646 38.460 0.032 0.000 1.157 184 Y HN 0.505 9.077 8.280 0.161 -0.196 0.495 185 L N 5.720 127.014 121.223 0.118 0.000 3.168 185 L HA -0.076 nan 4.340 nan 0.000 0.253 185 L C 0.106 177.019 176.870 0.072 0.000 1.384 185 L CA -0.302 54.578 54.840 0.066 0.000 1.131 185 L CB -3.115 38.963 42.059 0.031 0.000 1.552 185 L HN 0.756 9.040 8.230 0.090 0.000 0.431 186 G N -2.866 105.991 108.800 0.094 0.000 2.682 186 G HA2 0.382 nan 3.960 nan 0.000 0.303 186 G HA3 0.382 nan 3.960 nan 0.000 0.303 186 G C -0.595 174.331 174.900 0.043 0.000 1.341 186 G CA 0.156 45.300 45.100 0.073 0.000 0.784 186 G HN -0.126 8.126 8.290 0.146 0.126 0.497 187 G N -0.360 108.453 108.800 0.023 0.000 2.284 187 G HA2 -0.366 nan 3.960 nan 0.000 0.247 187 G HA3 -0.366 nan 3.960 nan 0.000 0.247 187 G C -0.972 173.913 174.900 -0.026 0.000 1.012 187 G CA 0.440 45.531 45.100 -0.014 0.000 0.618 187 G HN 0.307 8.512 8.290 0.033 0.104 0.521 188 K N 1.014 121.416 120.400 0.004 0.000 2.507 188 K HA 0.348 nan 4.320 nan 0.000 0.251 188 K C -2.795 173.906 176.600 0.168 0.000 0.943 188 K CA -0.638 55.669 56.287 0.033 0.000 0.794 188 K CB 2.757 35.193 32.500 -0.107 0.000 1.188 188 K HN -0.422 7.783 8.250 0.052 0.076 0.428 189 D N 0.706 121.185 120.400 0.132 0.000 2.755 189 D HA 0.339 nan 4.640 nan 0.000 0.277 189 D C -1.542 174.827 176.300 0.115 0.000 1.261 189 D CA -0.787 53.302 54.000 0.148 0.000 0.759 189 D CB 3.663 44.534 40.800 0.118 0.000 1.279 189 D HN 0.444 8.867 8.370 0.088 0.000 0.420 190 S N -1.135 114.650 115.700 0.141 0.000 2.655 190 S HA 0.608 nan 4.470 nan 0.000 0.265 190 S C -1.263 173.381 174.600 0.075 0.000 1.240 190 S CA -0.374 57.895 58.200 0.116 0.000 0.986 190 S CB 1.446 64.757 63.200 0.184 0.000 0.985 190 S HN 0.240 8.661 8.310 0.185 0.000 0.562 191 c N -1.376 117.268 118.600 0.073 0.000 3.293 191 c HA 0.280 nan 4.570 nan 0.000 0.362 191 c C -1.291 172.864 174.090 0.108 0.000 1.539 191 c CA -0.749 55.618 56.329 0.064 0.000 1.201 191 c CB 3.010 45.535 42.510 0.024 0.000 1.770 191 c HN -0.098 8.329 8.230 0.093 -0.141 0.440 192 Q N 2.013 121.887 119.800 0.124 0.000 2.283 192 Q HA -0.167 nan 4.340 nan 0.000 0.301 192 Q C 1.007 177.192 176.000 0.309 0.000 1.063 192 Q CA 2.348 58.274 55.803 0.205 0.000 0.952 192 Q CB 0.039 28.908 28.738 0.219 0.000 1.166 192 Q HN 0.751 9.076 8.270 0.093 0.000 0.381 193 G N 5.089 114.095 108.800 0.343 0.000 2.254 193 G HA2 -0.471 nan 3.960 nan 0.000 0.225 193 G HA3 -0.471 nan 3.960 nan 0.000 0.225 193 G C 0.602 175.750 174.900 0.412 0.000 1.003 193 G CA 0.948 46.314 45.100 0.444 0.000 0.622 193 G HN 0.713 9.177 8.290 0.291 0.000 0.507 194 D N 1.953 122.524 120.400 0.285 0.000 2.333 194 D HA 0.027 nan 4.640 nan 0.000 0.208 194 D C 0.164 176.576 176.300 0.186 0.000 0.984 194 D CA 1.640 55.774 54.000 0.224 0.000 0.873 194 D CB 0.350 41.243 40.800 0.155 0.000 0.935 194 D HN -0.103 8.324 8.370 0.247 0.091 0.521 195 S N -0.616 115.194 115.700 0.184 0.000 2.573 195 S HA -0.294 nan 4.470 nan 0.000 0.297 195 S C 1.069 175.697 174.600 0.046 0.000 1.280 195 S CA 2.443 60.733 58.200 0.151 0.000 1.061 195 S CB -0.203 63.155 63.200 0.264 0.000 0.812 195 S HN -0.202 8.196 8.310 0.212 0.039 0.500 196 G N 5.547 114.353 108.800 0.011 0.000 2.225 196 G HA2 -0.427 nan 3.960 nan 0.000 0.254 196 G HA3 -0.427 nan 3.960 nan 0.000 0.254 196 G C -0.591 174.342 174.900 0.055 0.000 0.988 196 G CA 0.345 45.432 45.100 -0.020 0.000 0.625 196 G HN 0.722 8.931 8.290 0.046 0.109 0.527 197 G N 0.532 109.393 108.800 0.101 0.000 2.616 197 G HA2 0.317 nan 3.960 nan 0.000 0.268 197 G HA3 0.317 nan 3.960 nan 0.000 0.268 197 G C -2.709 172.271 174.900 0.134 0.000 1.213 197 G CA -1.993 43.181 45.100 0.123 0.000 0.926 197 G HN -0.358 7.915 8.290 0.111 0.084 0.523 198 P HA 0.328 nan 4.420 nan 0.000 0.282 198 P C -1.816 175.546 177.300 0.103 0.000 1.249 198 P CA -0.619 62.572 63.100 0.150 0.000 0.806 198 P CB 1.078 32.936 31.700 0.263 0.000 0.984 199 V N 1.458 121.411 119.914 0.065 0.000 2.409 199 V HA 0.368 nan 4.120 nan 0.000 0.290 199 V C -1.288 174.813 176.094 0.012 0.000 1.017 199 V CA -0.779 61.522 62.300 0.001 0.000 0.841 199 V CB 1.435 33.218 31.823 -0.067 0.000 1.003 199 V HN -0.046 8.193 8.190 0.082 0.000 0.426 200 V N 7.640 127.552 119.914 -0.004 0.000 2.417 200 V HA 0.686 nan 4.120 nan 0.000 0.291 200 V C -1.539 174.532 176.094 -0.039 0.000 1.024 200 V CA -1.439 60.832 62.300 -0.048 0.000 0.861 200 V CB 2.518 34.286 31.823 -0.092 0.000 0.985 200 V HN 0.716 8.916 8.190 0.016 0.000 0.436 201 c N 7.538 126.102 118.600 -0.059 0.000 2.396 201 c HA 0.574 nan 4.570 nan 0.000 0.321 201 c C 0.008 174.064 174.090 -0.057 0.000 1.233 201 c CA -1.972 54.321 56.329 -0.060 0.000 1.440 201 c CB 2.269 44.724 42.510 -0.092 0.000 2.110 201 c HN 0.941 9.130 8.230 -0.070 0.000 0.473 202 S N 5.336 121.012 115.700 -0.040 0.000 3.614 202 S HA -0.438 nan 4.470 nan 0.000 0.360 202 S C 0.244 174.821 174.600 -0.038 0.000 1.023 202 S CA 1.065 59.244 58.200 -0.034 0.000 1.114 202 S CB -1.543 61.633 63.200 -0.039 0.000 0.907 202 S HN 1.052 9.344 8.310 -0.031 0.000 0.470 203 G N -5.078 103.697 108.800 -0.043 0.000 2.155 203 G HA2 -0.499 nan 3.960 nan 0.000 0.257 203 G HA3 -0.499 nan 3.960 nan 0.000 0.257 203 G C -1.023 173.821 174.900 -0.093 0.000 0.983 203 G CA 0.311 45.375 45.100 -0.060 0.000 0.676 203 G HN 0.266 8.535 8.290 -0.034 0.000 0.528 210 Q N 1.357 121.178 119.800 0.035 0.000 2.392 210 Q HA 0.263 nan 4.340 nan 0.000 0.219 210 Q C -0.658 175.515 176.000 0.287 0.000 0.895 210 Q CA 0.041 55.892 55.803 0.080 0.000 0.929 210 Q CB 2.710 31.414 28.738 -0.057 0.000 1.077 210 Q HN 0.709 8.988 8.270 0.014 0.000 0.532 211 G N -3.311 105.669 108.800 0.299 0.000 2.694 211 G HA2 0.617 nan 3.960 nan 0.000 0.290 211 G HA3 0.617 nan 3.960 nan 0.000 0.290 211 G C -3.176 171.836 174.900 0.187 0.000 1.386 211 G CA -0.810 44.496 45.100 0.344 0.000 0.872 211 G HN -0.367 8.029 8.290 0.176 0.000 0.475 212 I N -0.561 120.113 120.570 0.175 0.000 2.533 212 I HA 0.355 nan 4.170 nan 0.000 0.290 212 I C -0.698 175.547 176.117 0.214 0.000 1.056 212 I CA -1.330 60.061 61.300 0.151 0.000 1.057 212 I CB 4.038 42.084 38.000 0.076 0.000 1.240 212 I HN -0.380 7.921 8.210 0.152 0.000 0.423 213 V N 6.889 126.947 119.914 0.241 0.000 2.458 213 V HA -0.184 nan 4.120 nan 0.000 0.287 213 V C -0.757 175.369 176.094 0.055 0.000 1.009 213 V CA 1.719 64.124 62.300 0.175 0.000 1.091 213 V CB -1.894 30.048 31.823 0.198 0.000 0.960 213 V HN 0.363 8.676 8.190 0.205 0.000 0.476 214 S N 8.614 124.253 115.700 -0.101 0.000 3.142 214 S HA 0.558 nan 4.470 nan 0.000 0.223 214 S C -1.034 173.664 174.600 0.163 0.000 0.939 214 S CA 0.223 58.500 58.200 0.128 0.000 0.826 214 S CB 1.860 65.123 63.200 0.105 0.000 0.823 214 S HN 0.078 8.124 8.310 -0.439 0.000 0.612 215 W N -2.949 118.197 121.300 -0.258 0.000 2.959 215 W HA 0.341 nan 4.660 nan 0.000 0.358 215 W C -2.843 173.502 176.519 -0.290 0.000 1.228 215 W CA -0.863 56.337 57.345 -0.242 0.000 1.183 215 W CB 2.570 31.885 29.460 -0.241 0.000 1.467 215 W HN 0.156 8.039 8.180 -0.494 0.000 0.578 216 G N -3.098 105.731 108.800 0.047 0.000 2.356 216 G HA2 0.159 nan 3.960 nan 0.000 0.294 216 G HA3 0.159 nan 3.960 nan 0.000 0.294 216 G C -2.368 172.647 174.900 0.192 0.000 1.423 216 G CA 0.145 45.174 45.100 -0.119 0.000 0.806 216 G HN -0.019 8.432 8.290 0.269 0.000 0.527 220 c N 2.379 121.014 118.600 0.058 0.000 3.370 220 c HA 0.213 nan 4.570 nan 0.000 0.190 220 c C -1.570 172.549 174.090 0.049 0.000 1.647 220 c CA -0.654 55.706 56.329 0.052 0.000 1.277 220 c CB -1.355 41.178 42.510 0.037 0.000 2.037 220 c HN 0.348 8.609 8.230 0.052 0.000 0.537 221 Q N -2.053 117.778 119.800 0.053 0.000 2.898 221 Q HA 0.064 nan 4.340 nan 0.000 0.228 221 Q C -1.681 174.340 176.000 0.034 0.000 1.012 221 Q CA -0.721 55.105 55.803 0.040 0.000 0.972 221 Q CB 2.312 31.075 28.738 0.041 0.000 2.038 221 Q HN -0.077 8.452 8.270 0.062 -0.221 0.497 222 K N 2.742 123.156 120.400 0.023 0.000 2.472 222 K HA -0.272 nan 4.320 nan 0.000 0.280 222 K C 0.150 176.745 176.600 -0.008 0.000 1.028 222 K CA 1.388 57.684 56.287 0.016 0.000 1.045 222 K CB -0.085 32.422 32.500 0.011 0.000 0.902 222 K HN 0.539 8.801 8.250 0.021 0.000 0.478 223 N N 2.903 121.593 118.700 -0.016 0.000 2.800 223 N HA -0.321 nan 4.740 nan 0.000 0.250 223 N C -0.797 174.628 175.510 -0.142 0.000 1.078 223 N CA 1.770 54.781 53.050 -0.065 0.000 0.804 223 N CB -0.455 37.987 38.487 -0.074 0.000 1.135 223 N HN 0.588 8.857 8.380 0.009 0.116 0.565 224 K N -2.212 118.136 120.400 -0.087 0.000 2.842 224 K HA 0.462 nan 4.320 nan 0.000 0.176 224 K C -2.401 174.238 176.600 0.065 0.000 1.080 224 K CA -2.917 53.307 56.287 -0.104 0.000 0.954 224 K CB 0.656 33.157 32.500 0.000 0.000 1.203 224 K HN -0.542 7.663 8.250 -0.020 0.034 0.611 225 P HA 0.129 nan 4.420 nan 0.000 0.274 225 P C -0.322 177.032 177.300 0.090 0.000 1.256 225 P CA -0.571 62.595 63.100 0.110 0.000 0.795 225 P CB 1.149 32.902 31.700 0.088 0.000 1.038 226 G N -2.216 106.597 108.800 0.022 0.000 2.527 226 G HA2 0.189 nan 3.960 nan 0.000 0.248 226 G HA3 0.189 nan 3.960 nan 0.000 0.248 226 G C -1.547 173.011 174.900 -0.570 0.000 1.231 226 G CA -0.653 44.279 45.100 -0.280 0.000 0.838 226 G HN -0.351 8.013 8.290 0.122 0.000 0.570 227 V N 1.801 121.042 119.914 -1.121 0.000 2.555 227 V HA 0.750 nan 4.120 nan 0.000 0.302 227 V C -1.145 174.168 176.094 -1.302 0.000 1.038 227 V CA -1.177 60.420 62.300 -1.171 0.000 0.887 227 V CB 1.725 32.456 31.823 -1.819 0.000 0.991 227 V HN 0.489 7.991 8.190 -1.147 0.000 0.434 228 Y N 3.610 123.503 120.300 -0.678 0.000 2.477 228 Y HA 0.420 nan 4.550 nan 0.000 0.347 228 Y C -0.407 175.184 175.900 -0.514 0.000 0.981 228 Y CA -2.250 55.453 58.100 -0.661 0.000 1.033 228 Y CB 4.074 41.860 38.460 -1.123 0.000 1.245 228 Y HN 0.831 8.715 8.280 -0.660 0.000 0.455 229 T N 5.136 119.640 114.554 -0.084 0.000 2.853 229 T HA -0.072 nan 4.350 nan 0.000 0.298 229 T C -0.603 174.212 174.700 0.192 0.000 0.978 229 T CA 1.431 63.563 62.100 0.052 0.000 1.152 229 T CB -0.199 68.682 68.868 0.022 0.000 0.914 229 T HN 0.371 8.590 8.240 -0.034 0.000 0.539 230 K N 7.887 128.493 120.400 0.343 0.000 2.171 230 K HA 0.089 nan 4.320 nan 0.000 0.274 230 K C 1.124 177.984 176.600 0.432 0.000 1.110 230 K CA -0.615 55.962 56.287 0.484 0.000 0.952 230 K CB -0.120 32.629 32.500 0.415 0.000 1.309 230 K HN 0.323 8.659 8.250 0.319 0.105 0.414 231 V N 4.935 125.080 119.914 0.384 0.000 2.469 231 V HA -0.406 nan 4.120 nan 0.000 0.251 231 V C 1.493 177.755 176.094 0.280 0.000 1.064 231 V CA 3.901 66.414 62.300 0.356 0.000 1.066 231 V CB -0.859 31.100 31.823 0.227 0.000 0.667 231 V HN 0.238 8.665 8.190 0.394 0.000 0.461 232 c N -1.996 116.703 118.600 0.165 0.000 2.409 232 c HA -0.240 nan 4.570 nan 0.000 0.284 232 c C 2.030 176.141 174.090 0.035 0.000 1.354 232 c CA 2.057 58.435 56.329 0.081 0.000 1.787 232 c CB -2.066 40.460 42.510 0.028 0.000 1.900 232 c HN 0.382 8.709 8.230 0.163 0.000 0.520 233 N N 1.570 120.258 118.700 -0.020 0.000 2.494 233 N HA -0.116 nan 4.740 nan 0.000 0.182 233 N C 0.497 175.740 175.510 -0.444 0.000 1.076 233 N CA 1.580 54.466 53.050 -0.273 0.000 0.908 233 N CB -0.172 38.022 38.487 -0.488 0.000 0.967 233 N HN -0.241 8.148 8.380 0.067 0.031 0.449 234 Y N -4.155 116.208 120.300 0.106 0.000 2.500 234 Y HA 0.117 nan 4.550 nan 0.000 0.246 234 Y C 0.168 176.207 175.900 0.233 0.000 1.146 234 Y CA 0.045 58.262 58.100 0.195 0.000 1.230 234 Y CB 0.920 39.508 38.460 0.212 0.000 1.214 234 Y HN -0.008 8.190 8.280 0.184 0.192 0.526 235 V N 0.451 120.501 119.914 0.228 0.000 2.343 235 V HA -0.524 nan 4.120 nan 0.000 0.247 235 V C 1.358 177.523 176.094 0.120 0.000 1.051 235 V CA 4.705 67.096 62.300 0.153 0.000 1.036 235 V CB -1.018 30.855 31.823 0.083 0.000 0.654 235 V HN -0.676 7.606 8.190 0.153 0.000 0.451 236 S N -1.171 114.601 115.700 0.120 0.000 2.406 236 S HA -0.275 nan 4.470 nan 0.000 0.228 236 S C 1.295 175.969 174.600 0.124 0.000 1.020 236 S CA 3.401 61.653 58.200 0.085 0.000 0.965 236 S CB -0.104 63.139 63.200 0.072 0.000 0.798 236 S HN 0.059 8.440 8.310 0.119 0.000 0.488 237 W N 3.348 124.687 121.300 0.065 0.000 2.358 237 W HA -0.258 nan 4.660 nan 0.000 0.303 237 W C 1.275 177.814 176.519 0.034 0.000 1.208 237 W CA 2.988 60.385 57.345 0.087 0.000 1.274 237 W CB 0.207 29.808 29.460 0.234 0.000 1.138 237 W HN -0.455 7.965 8.180 0.401 0.000 0.515 238 I N -0.448 120.141 120.570 0.032 0.000 2.142 238 I HA -0.769 nan 4.170 nan 0.000 0.240 238 I C 1.785 177.681 176.117 -0.369 0.000 1.078 238 I CA 4.627 65.772 61.300 -0.258 0.000 1.343 238 I CB -0.245 37.753 38.000 -0.003 0.000 1.046 238 I HN 0.475 8.886 8.210 0.334 0.000 0.405 239 K N -1.096 119.182 120.400 -0.203 0.000 2.057 239 K HA -0.403 nan 4.320 nan 0.000 0.207 239 K C 2.815 179.268 176.600 -0.245 0.000 1.049 239 K CA 3.782 59.943 56.287 -0.210 0.000 0.931 239 K CB -0.325 32.111 32.500 -0.108 0.000 0.714 239 K HN -0.105 8.091 8.250 -0.090 0.000 0.440 240 Q N -1.264 118.401 119.800 -0.225 0.000 2.079 240 Q HA -0.272 nan 4.340 nan 0.000 0.200 240 Q C 2.757 178.577 176.000 -0.299 0.000 0.974 240 Q CA 3.483 59.165 55.803 -0.203 0.000 0.840 240 Q CB 0.034 28.696 28.738 -0.127 0.000 0.898 240 Q HN 0.035 8.192 8.270 -0.188 0.000 0.430 241 T N 3.677 117.928 114.554 -0.505 0.000 2.737 241 T HA -0.221 nan 4.350 nan 0.000 0.265 241 T C 2.607 176.992 174.700 -0.524 0.000 1.038 241 T CA 4.724 66.486 62.100 -0.563 0.000 1.144 241 T CB -0.534 67.753 68.868 -0.968 0.000 0.866 241 T HN 0.043 7.910 8.240 -0.620 0.000 0.434 242 I N 1.693 121.827 120.570 -0.727 0.000 2.264 242 I HA -0.471 nan 4.170 nan 0.000 0.248 242 I C 1.662 177.581 176.117 -0.331 0.000 1.111 242 I CA 3.829 64.604 61.300 -0.874 0.000 1.382 242 I CB -0.459 36.944 38.000 -0.994 0.000 1.060 242 I HN 0.283 8.054 8.210 -0.731 0.000 0.418 243 A N -1.375 121.295 122.820 -0.249 0.000 2.067 243 A HA -0.141 nan 4.320 nan 0.000 0.219 243 A C 0.741 178.287 177.584 -0.064 0.000 1.158 243 A CA 2.612 54.578 52.037 -0.119 0.000 0.661 243 A CB -0.236 18.700 19.000 -0.108 0.000 0.801 243 A HN -0.021 7.941 8.150 -0.302 0.006 0.452 244 S N -4.346 111.309 115.700 -0.075 0.000 2.568 244 S HA 0.127 nan 4.470 nan 0.000 0.232 244 S C -0.436 174.181 174.600 0.027 0.000 0.975 244 S CA -0.037 58.148 58.200 -0.025 0.000 0.949 244 S CB 1.041 64.214 63.200 -0.045 0.000 0.829 244 S HN -0.373 7.694 8.310 -0.134 0.162 0.479 983 G N 0.000 108.729 108.800 -0.119 0.000 5.446 983 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 983 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 983 G CA 0.000 44.985 45.100 -0.192 0.000 0.502 983 G HN 0.000 8.166 8.290 -0.207 0.000 0.925