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 1xuk_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 EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP 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 0.000 176.100 176.117 -0.028 0.000 1.063 16 I CA 0.000 61.282 61.300 -0.029 0.000 1.566 16 I CB 0.000 37.956 38.000 -0.073 0.000 1.214 17 V N 3.689 123.604 119.914 0.002 0.000 2.435 17 V HA 0.311 nan 4.120 nan 0.000 0.290 17 V C 0.143 176.250 176.094 0.022 0.000 1.030 17 V CA -1.702 60.600 62.300 0.003 0.000 0.881 17 V CB 0.709 32.540 31.823 0.014 0.000 0.983 17 V HN 1.006 9.212 8.190 0.026 0.000 0.445 18 G N 6.698 115.505 108.800 0.012 0.000 2.221 18 G HA2 -0.365 nan 3.960 nan 0.000 0.265 18 G HA3 -0.365 nan 3.960 nan 0.000 0.265 18 G C -0.902 174.025 174.900 0.045 0.000 1.041 18 G CA 0.500 45.610 45.100 0.017 0.000 0.807 18 G HN 0.737 9.028 8.290 0.001 0.000 0.502 19 G N -1.474 107.351 108.800 0.041 0.000 2.857 19 G HA2 0.601 nan 3.960 nan 0.000 0.217 19 G HA3 0.601 nan 3.960 nan 0.000 0.217 19 G C -1.668 173.308 174.900 0.127 0.000 1.357 19 G CA -1.311 43.829 45.100 0.068 0.000 1.033 19 G HN -0.558 7.740 8.290 0.014 0.000 0.571 20 Y N -6.414 113.871 120.300 -0.026 0.000 2.609 20 Y HA 0.391 nan 4.550 nan 0.000 0.342 20 Y C -1.439 174.437 175.900 -0.040 0.000 1.058 20 Y CA -2.857 55.226 58.100 -0.028 0.000 1.055 20 Y CB 0.924 39.370 38.460 -0.022 0.000 1.292 20 Y HN 0.029 8.088 8.280 -0.368 0.000 0.476 21 T N 2.501 117.074 114.554 0.032 0.000 2.817 21 T HA -0.068 nan 4.350 nan 0.000 0.295 21 T C 0.531 175.188 174.700 -0.071 0.000 0.958 21 T CA 0.967 63.035 62.100 -0.053 0.000 1.157 21 T CB -0.988 67.892 68.868 0.020 0.000 0.898 21 T HN 0.019 8.343 8.240 0.140 0.000 0.536 22 c N 5.403 123.874 118.600 -0.216 0.000 2.413 22 c HA -0.134 nan 4.570 nan 0.000 0.276 22 c C 0.783 174.867 174.090 -0.010 0.000 1.248 22 c CA 1.006 57.241 56.329 -0.157 0.000 1.742 22 c CB -0.226 42.149 42.510 -0.225 0.000 2.017 22 c HN 0.382 8.445 8.230 -0.278 0.000 0.481 23 G N -2.204 106.585 108.800 -0.018 0.000 3.067 23 G HA2 -0.267 nan 3.960 nan 0.000 0.686 23 G HA3 -0.267 nan 3.960 nan 0.000 0.686 23 G C -2.124 172.768 174.900 -0.013 0.000 1.119 23 G CA -0.749 44.354 45.100 0.006 0.000 0.790 23 G HN -0.409 7.832 8.290 -0.042 0.023 0.605 24 A N 4.103 126.926 122.820 0.004 0.000 2.553 24 A HA -0.162 nan 4.320 nan 0.000 0.258 24 A C 0.194 177.778 177.584 -0.000 0.000 1.069 24 A CA 1.009 53.053 52.037 0.011 0.000 0.767 24 A CB -0.364 18.650 19.000 0.024 0.000 0.997 24 A HN 0.344 8.502 8.150 0.013 0.000 0.512 25 N N -0.586 118.108 118.700 -0.010 0.000 2.741 25 N HA -0.296 nan 4.740 nan 0.000 0.250 25 N C 0.646 176.129 175.510 -0.045 0.000 1.115 25 N CA 1.453 54.488 53.050 -0.024 0.000 0.724 25 N CB -1.088 37.398 38.487 -0.002 0.000 1.090 25 N HN 0.346 8.722 8.380 -0.006 0.000 0.558 26 T N -7.625 106.895 114.554 -0.058 0.000 3.113 26 T HA -0.055 nan 4.350 nan 0.000 0.256 26 T C 0.294 174.930 174.700 -0.105 0.000 1.131 26 T CA 1.618 63.688 62.100 -0.050 0.000 1.074 26 T CB 0.611 69.466 68.868 -0.021 0.000 0.944 26 T HN -0.162 8.008 8.240 -0.059 0.034 0.516 27 V N 2.708 122.492 119.914 -0.216 0.000 2.313 27 V HA 0.453 nan 4.120 nan 0.000 0.262 27 V C -1.460 174.279 176.094 -0.592 0.000 1.011 27 V CA -3.471 58.548 62.300 -0.469 0.000 0.858 27 V CB -0.393 31.141 31.823 -0.481 0.000 1.104 27 V HN -0.063 7.957 8.190 -0.191 0.056 0.456 28 P HA -0.011 nan 4.420 nan 0.000 0.233 28 P C 0.300 177.546 177.300 -0.091 0.000 1.167 28 P CA 1.789 64.799 63.100 -0.149 0.000 0.770 28 P CB -0.139 31.555 31.700 -0.011 0.000 0.837 29 Y N -4.814 115.507 120.300 0.036 0.000 2.511 29 Y HA 0.142 nan 4.550 nan 0.000 0.279 29 Y C -0.667 175.267 175.900 0.057 0.000 1.157 29 Y CA -2.809 55.319 58.100 0.046 0.000 1.300 29 Y CB -1.567 36.916 38.460 0.038 0.000 1.052 29 Y HN -0.454 7.237 8.280 -0.877 0.063 0.529 30 Q N 2.033 121.723 119.800 -0.184 0.000 2.297 30 Q HA 0.053 nan 4.340 nan 0.000 0.267 30 Q C -1.225 174.860 176.000 0.142 0.000 1.006 30 Q CA 0.427 56.216 55.803 -0.024 0.000 0.896 30 Q CB 0.283 28.895 28.738 -0.209 0.000 1.186 30 Q HN -0.557 7.392 8.270 -0.439 0.058 0.392 31 V N 0.824 120.859 119.914 0.202 0.000 3.019 31 V HA 0.862 nan 4.120 nan 0.000 0.317 31 V C -1.941 174.318 176.094 0.276 0.000 1.094 31 V CA -3.674 58.746 62.300 0.201 0.000 1.000 31 V CB 2.987 34.878 31.823 0.114 0.000 1.060 31 V HN 0.405 8.617 8.190 0.195 0.095 0.443 32 S N -0.064 115.708 115.700 0.120 0.000 2.454 32 S HA 0.662 nan 4.470 nan 0.000 0.306 32 S C -0.864 173.650 174.600 -0.143 0.000 1.100 32 S CA -2.130 56.074 58.200 0.007 0.000 1.087 32 S CB 1.533 64.517 63.200 -0.360 0.000 1.019 32 S HN 0.305 8.541 8.310 0.055 0.108 0.480 33 L N 6.190 127.212 121.223 -0.335 0.000 2.264 33 L HA 0.551 nan 4.340 nan 0.000 0.289 33 L C -1.761 174.722 176.870 -0.645 0.000 1.044 33 L CA -0.807 53.712 54.840 -0.535 0.000 0.807 33 L CB 0.165 41.715 42.059 -0.849 0.000 1.192 33 L HN 0.729 8.742 8.230 -0.361 0.000 0.425 38 G N -0.004 108.607 108.800 -0.315 0.000 2.238 38 G HA2 -0.252 nan 3.960 nan 0.000 0.217 38 G HA3 -0.252 nan 3.960 nan 0.000 0.217 38 G C -1.822 173.081 174.900 0.005 0.000 0.996 38 G CA 0.200 45.230 45.100 -0.117 0.000 0.632 38 G HN 0.234 8.698 8.290 -0.275 -0.339 0.503 39 Y N -6.951 113.330 120.300 -0.033 0.000 2.641 39 Y HA 0.247 nan 4.550 nan 0.000 0.333 39 Y C -2.625 173.293 175.900 0.029 0.000 1.174 39 Y CA -3.440 54.647 58.100 -0.023 0.000 1.057 39 Y CB 1.098 39.542 38.460 -0.025 0.000 1.322 39 Y HN -1.223 6.607 8.280 -0.743 0.004 0.457 40 H N 2.502 121.563 119.070 -0.015 0.000 3.004 40 H HA -0.180 nan 4.556 nan 0.000 0.316 40 H C -0.290 175.113 175.328 0.124 0.000 1.014 40 H CA 0.170 56.158 56.048 -0.100 0.000 1.454 40 H CB -0.169 29.487 29.762 -0.177 0.000 1.472 40 H HN 0.232 8.613 8.280 0.168 0.000 0.571 41 F N 2.926 122.495 119.950 -0.635 0.000 2.831 41 F HA 0.342 nan 4.527 nan 0.000 0.334 41 F C -1.668 173.881 175.800 -0.418 0.000 1.071 41 F CA -0.650 57.138 58.000 -0.353 0.000 1.172 41 F CB 1.082 40.018 39.000 -0.106 0.000 1.054 41 F HN 0.113 7.840 8.300 -0.955 0.000 0.572 42 c N -1.767 116.160 118.600 -1.122 0.000 3.303 42 c HA 0.319 nan 4.570 nan 0.000 0.340 42 c C -1.274 172.653 174.090 -0.271 0.000 1.274 42 c CA -0.055 55.974 56.329 -0.500 0.000 1.234 42 c CB 4.281 46.517 42.510 -0.456 0.000 1.532 42 c HN -0.787 6.524 8.230 -1.531 0.000 0.483 43 G N -0.564 108.260 108.800 0.040 0.000 2.535 43 G HA2 0.716 nan 3.960 nan 0.000 0.303 43 G HA3 0.716 nan 3.960 nan 0.000 0.303 43 G C -2.343 172.588 174.900 0.052 0.000 1.237 43 G CA -1.273 43.927 45.100 0.166 0.000 0.986 43 G HN 0.801 9.117 8.290 0.044 0.000 0.494 44 G N -4.088 104.774 108.800 0.104 0.000 2.523 44 G HA2 0.448 nan 3.960 nan 0.000 0.291 44 G HA3 0.448 nan 3.960 nan 0.000 0.291 44 G C -2.900 172.085 174.900 0.143 0.000 1.450 44 G CA 0.350 45.504 45.100 0.089 0.000 0.790 44 G HN -0.664 7.723 8.290 0.161 0.000 0.496 45 S N -0.580 115.209 115.700 0.149 0.000 2.532 45 S HA 0.752 nan 4.470 nan 0.000 0.299 45 S C -1.738 172.965 174.600 0.172 0.000 1.105 45 S CA -0.910 57.410 58.200 0.199 0.000 1.018 45 S CB 3.038 66.340 63.200 0.171 0.000 1.021 45 S HN 0.378 8.763 8.310 0.125 0.000 0.483 46 L N 5.903 127.245 121.223 0.198 0.000 2.315 46 L HA 0.340 nan 4.340 nan 0.000 0.283 46 L C -0.738 176.218 176.870 0.142 0.000 1.089 46 L CA -0.242 54.696 54.840 0.163 0.000 0.833 46 L CB 0.692 42.846 42.059 0.158 0.000 1.170 46 L HN 0.704 8.978 8.230 0.260 0.112 0.442 47 I N 2.806 123.456 120.570 0.134 0.000 3.854 47 I HA 0.167 nan 4.170 nan 0.000 0.312 47 I C -0.570 175.605 176.117 0.096 0.000 1.273 47 I CA 0.546 61.903 61.300 0.096 0.000 1.298 47 I CB 0.464 38.509 38.000 0.076 0.000 1.071 47 I HN 0.289 8.596 8.210 0.163 0.000 0.428 48 N N -1.463 117.319 118.700 0.138 0.000 3.308 48 N HA 0.103 nan 4.740 nan 0.000 0.276 48 N C -0.269 175.319 175.510 0.130 0.000 1.533 48 N CA -0.884 52.240 53.050 0.123 0.000 0.878 48 N CB 0.953 39.516 38.487 0.127 0.000 1.566 48 N HN -0.823 7.659 8.380 0.169 0.000 0.546 49 S N -3.531 112.232 115.700 0.106 0.000 2.547 49 S HA -0.343 nan 4.470 nan 0.000 0.235 49 S C 0.676 175.314 174.600 0.063 0.000 0.980 49 S CA 2.836 61.083 58.200 0.077 0.000 0.941 49 S CB -0.233 63.001 63.200 0.057 0.000 0.763 49 S HN 0.323 8.692 8.310 0.098 0.000 0.532 50 Q N -0.647 119.211 119.800 0.096 0.000 2.140 50 Q HA 0.229 nan 4.340 nan 0.000 0.227 50 Q C -1.936 173.952 176.000 -0.187 0.000 0.798 50 Q CA -0.176 55.604 55.803 -0.039 0.000 0.987 50 Q CB 2.702 31.413 28.738 -0.046 0.000 1.161 50 Q HN -0.036 8.624 8.270 0.185 -0.279 0.480 51 W N -2.704 118.599 121.300 0.006 0.000 2.819 51 W HA 0.439 nan 4.660 nan 0.000 0.337 51 W C -1.737 174.791 176.519 0.015 0.000 1.077 51 W CA -0.667 56.679 57.345 0.001 0.000 1.226 51 W CB 3.495 32.943 29.460 -0.020 0.000 1.419 51 W HN -0.578 7.874 8.180 0.281 -0.104 0.502 52 V N 2.432 122.494 119.914 0.246 0.000 2.680 52 V HA 0.724 nan 4.120 nan 0.000 0.309 52 V C -1.807 174.403 176.094 0.193 0.000 1.052 52 V CA -1.447 60.956 62.300 0.173 0.000 0.908 52 V CB 2.965 34.845 31.823 0.095 0.000 1.001 52 V HN 0.775 9.103 8.190 0.229 0.000 0.431 53 V N 6.321 126.328 119.914 0.155 0.000 2.547 53 V HA 0.792 nan 4.120 nan 0.000 0.299 53 V C -1.747 174.411 176.094 0.106 0.000 1.040 53 V CA -1.957 60.429 62.300 0.143 0.000 0.913 53 V CB 1.625 33.524 31.823 0.126 0.000 0.992 53 V HN 0.699 8.974 8.190 0.141 0.000 0.449 54 S N 4.522 120.273 115.700 0.084 0.000 2.903 54 S HA 0.470 nan 4.470 nan 0.000 0.314 54 S C -2.208 172.389 174.600 -0.004 0.000 1.177 54 S CA -1.375 56.846 58.200 0.034 0.000 0.859 54 S CB 2.889 66.094 63.200 0.008 0.000 1.265 54 S HN 0.777 9.149 8.310 0.104 0.000 0.584 55 A N -0.235 122.542 122.820 -0.073 0.000 2.331 55 A HA 0.293 nan 4.320 nan 0.000 0.283 55 A C 0.695 178.166 177.584 -0.190 0.000 1.142 55 A CA -0.615 51.339 52.037 -0.139 0.000 0.812 55 A CB 0.844 19.694 19.000 -0.250 0.000 1.074 55 A HN 0.108 8.203 8.150 -0.092 0.000 0.497 56 A N 5.097 127.742 122.820 -0.291 0.000 1.972 56 A HA -0.238 nan 4.320 nan 0.000 0.219 56 A C 1.698 179.034 177.584 -0.414 0.000 1.169 56 A CA 3.101 54.838 52.037 -0.499 0.000 0.635 56 A CB -0.655 17.642 19.000 -1.173 0.000 0.810 56 A HN 0.681 8.662 8.150 -0.279 0.002 0.446 57 H N -3.514 115.399 119.070 -0.261 0.000 2.561 57 H HA -0.107 nan 4.556 nan 0.000 0.278 57 H C 0.619 176.007 175.328 0.101 0.000 1.014 57 H CA 1.910 57.976 56.048 0.031 0.000 1.211 57 H CB -0.534 29.311 29.762 0.139 0.000 1.365 57 H HN 0.243 8.745 8.280 -0.167 -0.323 0.594 58 c N -0.913 117.591 118.600 -0.160 0.000 2.626 58 c HA 0.004 nan 4.570 nan 0.000 0.266 58 c C -0.399 173.789 174.090 0.163 0.000 1.317 58 c CA 0.589 56.938 56.329 0.033 0.000 1.716 58 c CB -1.633 40.854 42.510 -0.038 0.000 1.819 58 c HN -0.336 7.585 8.230 -0.222 0.176 0.578 59 Y N 2.467 122.781 120.300 0.022 0.000 2.610 59 Y HA -0.268 nan 4.550 nan 0.000 0.332 59 Y C -1.563 174.334 175.900 -0.004 0.000 1.201 59 Y CA 1.382 59.496 58.100 0.023 0.000 1.465 59 Y CB 0.449 38.904 38.460 -0.009 0.000 1.283 59 Y HN -0.350 7.863 8.280 0.176 0.173 0.563 60 K N 6.016 125.725 120.400 -1.151 0.000 2.615 60 K HA 0.175 nan 4.320 nan 0.000 0.291 60 K C -2.034 174.070 176.600 -0.827 0.000 1.017 60 K CA -1.400 54.255 56.287 -1.054 0.000 0.882 60 K CB 2.333 34.444 32.500 -0.649 0.000 1.522 60 K HN -0.040 7.710 8.250 -0.833 0.000 0.412 61 S N -0.715 114.690 115.700 -0.492 0.000 2.646 61 S HA 0.096 nan 4.470 nan 0.000 0.276 61 S C 1.071 175.552 174.600 -0.199 0.000 1.222 61 S CA 0.616 58.671 58.200 -0.242 0.000 1.014 61 S CB 0.176 63.307 63.200 -0.114 0.000 0.991 61 S HN 0.180 8.237 8.310 -0.421 0.000 0.533 62 G N 1.296 110.021 108.800 -0.124 0.000 2.212 62 G HA2 -0.195 nan 3.960 nan 0.000 0.255 62 G HA3 -0.195 nan 3.960 nan 0.000 0.255 62 G C -0.934 173.903 174.900 -0.106 0.000 1.062 62 G CA -0.075 44.960 45.100 -0.109 0.000 0.815 62 G HN 0.207 8.443 8.290 -0.091 0.000 0.497 63 I N 0.085 120.612 120.570 -0.073 0.000 2.395 63 I HA -0.006 nan 4.170 nan 0.000 0.289 63 I C -1.551 174.539 176.117 -0.045 0.000 1.023 63 I CA -0.347 60.943 61.300 -0.018 0.000 1.350 63 I CB 0.338 38.356 38.000 0.031 0.000 1.409 63 I HN -0.465 7.704 8.210 -0.068 0.000 0.507 64 Q N 7.606 127.366 119.800 -0.067 0.000 3.018 64 Q HA 0.858 nan 4.340 nan 0.000 0.209 64 Q C -1.609 174.330 176.000 -0.103 0.000 1.036 64 Q CA -1.575 54.174 55.803 -0.089 0.000 0.886 64 Q CB 3.887 32.546 28.738 -0.131 0.000 2.058 64 Q HN 0.686 8.917 8.270 -0.066 0.000 0.452 65 R N -3.239 117.246 120.500 -0.025 0.000 3.325 65 R HA 0.412 nan 4.340 nan 0.000 0.296 65 R C -1.326 175.041 176.300 0.113 0.000 1.157 65 R CA 0.093 56.233 56.100 0.066 0.000 1.156 65 R CB 2.030 32.247 30.300 -0.139 0.000 1.293 65 R HN 0.637 8.868 8.270 -0.065 0.000 0.405 70 E N -0.071 120.232 120.200 0.171 0.000 2.343 70 E HA 0.102 nan 4.350 nan 0.000 0.269 70 E C -1.256 175.520 176.600 0.293 0.000 1.047 70 E CA 0.433 56.956 56.400 0.205 0.000 0.874 70 E CB 1.084 30.860 29.700 0.126 0.000 1.033 70 E HN -0.552 7.891 8.360 0.196 0.035 0.409 71 D N 2.238 122.780 120.400 0.236 0.000 3.137 71 D HA 0.112 nan 4.640 nan 0.000 0.236 71 D C -0.962 175.530 176.300 0.319 0.000 1.557 71 D CA 1.061 55.222 54.000 0.270 0.000 1.305 71 D CB 2.541 43.420 40.800 0.131 0.000 1.065 71 D HN 0.162 8.628 8.370 0.159 0.000 0.290 72 N N 1.108 119.908 118.700 0.167 0.000 2.399 72 N HA 0.111 nan 4.740 nan 0.000 0.259 72 N C 2.274 177.796 175.510 0.020 0.000 1.160 72 N CA -0.092 53.029 53.050 0.117 0.000 0.946 72 N CB 0.351 38.883 38.487 0.075 0.000 1.156 72 N HN -0.449 8.278 8.380 0.126 -0.271 0.489 73 I N 1.020 121.511 120.570 -0.132 0.000 3.083 73 I HA -0.298 nan 4.170 nan 0.000 0.273 73 I C -0.144 175.885 176.117 -0.146 0.000 1.297 73 I CA 1.864 62.989 61.300 -0.292 0.000 1.452 73 I CB -0.747 36.848 38.000 -0.675 0.000 1.078 73 I HN 0.455 8.594 8.210 -0.118 0.000 0.484 74 N N -2.095 116.567 118.700 -0.063 0.000 2.236 74 N HA 0.104 nan 4.740 nan 0.000 0.196 74 N C -0.671 174.843 175.510 0.008 0.000 1.114 74 N CA 0.396 53.431 53.050 -0.025 0.000 0.859 74 N CB 1.785 40.267 38.487 -0.008 0.000 0.982 74 N HN -0.102 8.498 8.380 -0.043 -0.247 0.493 75 V N -0.266 119.662 119.914 0.022 0.000 2.588 75 V HA 0.068 nan 4.120 nan 0.000 0.304 75 V C -0.950 175.176 176.094 0.053 0.000 1.042 75 V CA -0.982 61.339 62.300 0.036 0.000 0.877 75 V CB 2.960 34.802 31.823 0.033 0.000 0.996 75 V HN -0.765 7.467 8.190 0.018 -0.032 0.425 76 V N 6.058 126.007 119.914 0.058 0.000 2.397 76 V HA -0.065 nan 4.120 nan 0.000 0.262 76 V C -0.018 176.086 176.094 0.017 0.000 1.047 76 V CA 0.553 62.882 62.300 0.049 0.000 1.003 76 V CB -1.014 30.831 31.823 0.037 0.000 1.037 76 V HN 0.305 8.526 8.190 0.052 0.000 0.480 77 E N 8.122 128.331 120.200 0.015 0.000 2.481 77 E HA 0.115 nan 4.350 nan 0.000 0.198 77 E C 0.528 177.123 176.600 -0.008 0.000 1.027 77 E CA -0.112 56.294 56.400 0.010 0.000 0.900 77 E CB 0.585 30.300 29.700 0.025 0.000 0.993 77 E HN 0.324 9.185 8.360 0.015 -0.492 0.482 78 G N -1.165 107.616 108.800 -0.032 0.000 2.253 78 G HA2 -0.329 nan 3.960 nan 0.000 0.209 78 G HA3 -0.329 nan 3.960 nan 0.000 0.209 78 G C 0.063 174.930 174.900 -0.054 0.000 0.997 78 G CA 0.294 45.367 45.100 -0.045 0.000 0.640 78 G HN 0.080 8.495 8.290 -0.044 -0.151 0.496 79 N N -0.178 118.499 118.700 -0.039 0.000 2.230 79 N HA 0.100 nan 4.740 nan 0.000 0.202 79 N C -1.132 174.348 175.510 -0.049 0.000 1.119 79 N CA -0.131 52.898 53.050 -0.034 0.000 0.851 79 N CB 0.934 39.419 38.487 -0.004 0.000 0.990 79 N HN 0.399 8.766 8.380 -0.022 0.000 0.497 80 E N -0.539 119.597 120.200 -0.105 0.000 2.366 80 E HA 0.057 nan 4.350 nan 0.000 0.266 80 E C -1.333 175.116 176.600 -0.251 0.000 1.051 80 E CA 0.080 56.389 56.400 -0.152 0.000 0.884 80 E CB 0.568 30.096 29.700 -0.286 0.000 1.006 80 E HN -0.460 7.750 8.360 -0.134 0.070 0.417 81 Q N 2.058 121.784 119.800 -0.122 0.000 2.310 81 Q HA 0.252 nan 4.340 nan 0.000 0.270 81 Q C -1.627 174.438 176.000 0.109 0.000 1.025 81 Q CA -1.066 54.681 55.803 -0.094 0.000 0.772 81 Q CB 2.711 31.441 28.738 -0.014 0.000 1.253 81 Q HN 0.210 8.490 8.270 0.016 0.000 0.450 82 F N 3.577 123.510 119.950 -0.028 0.000 2.402 82 F HA 0.786 nan 4.527 nan 0.000 0.355 82 F C -0.570 175.207 175.800 -0.037 0.000 1.123 82 F CA -2.510 55.467 58.000 -0.038 0.000 1.021 82 F CB 0.951 39.927 39.000 -0.041 0.000 1.160 82 F HN 0.316 8.580 8.300 -0.059 0.000 0.451 83 I N 4.893 125.544 120.570 0.135 0.000 2.533 83 I HA 0.185 nan 4.170 nan 0.000 0.290 83 I C -1.256 174.866 176.117 0.008 0.000 1.056 83 I CA -1.160 60.170 61.300 0.050 0.000 1.057 83 I CB 4.331 42.344 38.000 0.020 0.000 1.240 83 I HN 0.798 9.082 8.210 0.123 0.000 0.423 84 S N 5.604 121.297 115.700 -0.010 0.000 2.580 84 S HA 0.188 nan 4.470 nan 0.000 0.274 84 S C -0.546 174.021 174.600 -0.055 0.000 1.329 84 S CA 0.651 58.831 58.200 -0.034 0.000 1.036 84 S CB 0.808 63.989 63.200 -0.032 0.000 0.919 84 S HN 0.405 8.713 8.310 -0.003 0.000 0.515 85 A N 3.047 125.830 122.820 -0.061 0.000 2.440 85 A HA 0.082 nan 4.320 nan 0.000 0.251 85 A C -0.914 176.620 177.584 -0.083 0.000 1.089 85 A CA -0.033 51.955 52.037 -0.082 0.000 0.779 85 A CB 0.113 19.079 19.000 -0.058 0.000 1.022 85 A HN -0.112 8.006 8.150 -0.053 0.000 0.492 86 S N 2.089 117.718 115.700 -0.118 0.000 2.483 86 S HA 0.054 nan 4.470 nan 0.000 0.221 86 S C 0.437 174.992 174.600 -0.075 0.000 1.030 86 S CA 0.816 58.959 58.200 -0.095 0.000 0.925 86 S CB 1.344 64.472 63.200 -0.119 0.000 0.795 86 S HN 0.717 8.815 8.310 -0.173 0.108 0.511 87 K N -0.381 119.962 120.400 -0.095 0.000 2.568 87 K HA 0.229 nan 4.320 nan 0.000 0.273 87 K C -2.691 173.914 176.600 0.008 0.000 0.951 87 K CA -0.433 55.840 56.287 -0.024 0.000 0.854 87 K CB 2.339 34.836 32.500 -0.005 0.000 1.424 87 K HN -0.815 7.338 8.250 -0.161 0.000 0.427 88 S N 0.178 115.938 115.700 0.101 0.000 2.536 88 S HA 0.829 nan 4.470 nan 0.000 0.298 88 S C -1.111 173.596 174.600 0.179 0.000 1.083 88 S CA -0.790 57.511 58.200 0.169 0.000 0.995 88 S CB 1.953 65.319 63.200 0.276 0.000 1.058 88 S HN 0.144 8.522 8.310 0.114 0.000 0.488 89 I N 5.298 125.997 120.570 0.216 0.000 2.497 89 I HA 0.164 nan 4.170 nan 0.000 0.284 89 I C -1.837 174.436 176.117 0.260 0.000 1.060 89 I CA -0.440 60.992 61.300 0.220 0.000 1.071 89 I CB 2.984 41.139 38.000 0.259 0.000 1.216 89 I HN 0.732 9.089 8.210 0.245 0.000 0.442 90 V N 6.914 126.908 119.914 0.133 0.000 2.607 90 V HA 0.075 nan 4.120 nan 0.000 0.289 90 V C -0.154 176.013 176.094 0.121 0.000 1.053 90 V CA -1.303 61.040 62.300 0.072 0.000 0.996 90 V CB 0.235 32.001 31.823 -0.095 0.000 0.995 90 V HN 0.247 8.474 8.190 0.062 0.000 0.476 91 H N 7.717 126.738 119.070 -0.082 0.000 3.115 91 H HA -0.083 nan 4.556 nan 0.000 0.324 91 H C 0.730 175.964 175.328 -0.156 0.000 1.007 91 H CA 0.707 56.518 56.048 -0.396 0.000 1.385 91 H CB 1.471 30.891 29.762 -0.570 0.000 1.351 91 H HN -0.094 8.205 8.280 0.032 0.000 0.592 92 P HA -0.143 nan 4.420 nan 0.000 0.218 92 P C -0.423 176.809 177.300 -0.113 0.000 1.148 92 P CA 1.868 64.788 63.100 -0.300 0.000 0.822 92 P CB 0.234 31.750 31.700 -0.306 0.000 0.784 93 S N -2.331 113.397 115.700 0.046 0.000 2.562 93 S HA 0.110 nan 4.470 nan 0.000 0.246 93 S C -1.261 173.455 174.600 0.192 0.000 1.056 93 S CA -0.521 57.773 58.200 0.157 0.000 1.042 93 S CB 0.583 63.884 63.200 0.167 0.000 0.822 93 S HN -0.525 7.775 8.310 -0.005 0.007 0.465 94 Y N 4.623 124.964 120.300 0.069 0.000 2.632 94 Y HA -0.277 nan 4.550 nan 0.000 0.329 94 Y C -1.469 174.429 175.900 -0.004 0.000 1.174 94 Y CA 0.813 58.923 58.100 0.018 0.000 1.469 94 Y CB 0.197 38.661 38.460 0.006 0.000 1.242 94 Y HN -0.795 7.580 8.280 0.265 0.064 0.540 95 N N 8.118 126.464 118.700 -0.590 0.000 2.511 95 N HA 0.223 nan 4.740 nan 0.000 0.249 95 N C -0.194 174.792 175.510 -0.875 0.000 0.971 95 N CA -1.266 51.428 53.050 -0.595 0.000 0.938 95 N CB 1.258 39.577 38.487 -0.280 0.000 1.131 95 N HN -0.059 8.114 8.380 -0.346 0.000 0.505 96 S N 5.507 120.675 115.700 -0.886 0.000 2.522 96 S HA -0.033 nan 4.470 nan 0.000 0.227 96 S C 0.918 175.340 174.600 -0.296 0.000 0.986 96 S CA 2.053 59.911 58.200 -0.570 0.000 0.929 96 S CB -0.040 63.009 63.200 -0.251 0.000 0.769 96 S HN 0.544 8.430 8.310 -0.708 0.000 0.529 97 N N 1.436 119.968 118.700 -0.280 0.000 2.290 97 N HA 0.023 nan 4.740 nan 0.000 0.179 97 N C 1.163 176.517 175.510 -0.259 0.000 1.016 97 N CA 1.978 54.897 53.050 -0.218 0.000 0.871 97 N CB 0.392 38.777 38.487 -0.170 0.000 0.987 97 N HN 0.033 8.435 8.380 -0.307 -0.207 0.431 98 T N -4.816 109.579 114.554 -0.265 0.000 3.037 98 T HA 0.133 nan 4.350 nan 0.000 0.251 98 T C 0.656 175.161 174.700 -0.325 0.000 1.079 98 T CA -0.318 61.617 62.100 -0.276 0.000 1.067 98 T CB 1.167 69.929 68.868 -0.177 0.000 0.948 98 T HN -0.583 7.758 8.240 -0.256 -0.254 0.496 99 L N -1.626 119.437 121.223 -0.267 0.000 4.232 99 L HA -0.413 nan 4.340 nan 0.000 0.415 99 L C -1.310 175.587 176.870 0.046 0.000 1.168 99 L CA 0.178 54.963 54.840 -0.092 0.000 0.966 99 L CB -2.738 39.193 42.059 -0.213 0.000 2.052 99 L HN 0.316 8.368 8.230 -0.298 0.000 0.887 100 N N 0.287 118.978 118.700 -0.014 0.000 2.497 100 N HA -0.060 nan 4.740 nan 0.000 0.271 100 N C -0.216 175.355 175.510 0.102 0.000 1.142 100 N CA 0.738 53.820 53.050 0.054 0.000 0.965 100 N CB 0.800 39.295 38.487 0.013 0.000 1.077 100 N HN -0.736 7.538 8.380 -0.106 0.042 0.462 101 N N 0.925 119.689 118.700 0.107 0.000 2.780 101 N HA -0.468 nan 4.740 nan 0.000 0.247 101 N C -1.429 174.076 175.510 -0.007 0.000 1.076 101 N CA 1.427 54.459 53.050 -0.031 0.000 0.688 101 N CB -1.253 37.177 38.487 -0.095 0.000 0.957 101 N HN 0.649 9.109 8.380 0.133 0.000 0.551 102 D N -0.106 120.330 120.400 0.059 0.000 2.545 102 D HA 0.008 nan 4.640 nan 0.000 0.227 102 D C -1.905 174.299 176.300 -0.161 0.000 1.150 102 D CA -0.084 53.939 54.000 0.038 0.000 1.046 102 D CB -0.703 40.225 40.800 0.213 0.000 1.098 102 D HN -0.255 8.163 8.370 0.080 0.000 0.502 103 I N 0.834 121.239 120.570 -0.275 0.000 2.775 103 I HA 0.401 nan 4.170 nan 0.000 0.295 103 I C -3.113 172.966 176.117 -0.063 0.000 1.287 103 I CA -1.163 60.005 61.300 -0.219 0.000 1.029 103 I CB 3.858 41.565 38.000 -0.488 0.000 1.282 103 I HN -0.261 7.735 8.210 -0.292 0.038 0.426 104 M N 6.265 125.920 119.600 0.090 0.000 2.520 104 M HA 0.761 nan 4.480 nan 0.000 0.283 104 M C -2.809 173.653 176.300 0.269 0.000 1.237 104 M CA -0.856 54.575 55.300 0.219 0.000 0.885 104 M CB 4.816 37.476 32.600 0.101 0.000 1.727 104 M HN 0.567 8.902 8.290 0.075 0.000 0.468 105 L N 1.865 123.279 121.223 0.319 0.000 2.329 105 L HA 0.800 nan 4.340 nan 0.000 0.279 105 L C -1.472 175.590 176.870 0.320 0.000 1.014 105 L CA -1.052 53.979 54.840 0.318 0.000 0.814 105 L CB 2.723 44.925 42.059 0.239 0.000 1.257 105 L HN 0.504 8.955 8.230 0.369 0.000 0.424 106 I N 1.575 122.298 120.570 0.255 0.000 2.418 106 I HA 0.382 nan 4.170 nan 0.000 0.287 106 I C -1.897 174.086 176.117 -0.223 0.000 1.008 106 I CA -1.147 60.183 61.300 0.050 0.000 1.104 106 I CB 2.159 40.180 38.000 0.035 0.000 1.264 106 I HN 0.790 9.178 8.210 0.296 0.000 0.438 107 K N 7.239 127.259 120.400 -0.633 0.000 2.172 107 K HA 0.556 nan 4.320 nan 0.000 0.276 107 K C -1.291 174.988 176.600 -0.535 0.000 1.013 107 K CA -1.195 54.399 56.287 -1.155 0.000 0.913 107 K CB 1.980 33.621 32.500 -1.431 0.000 1.055 107 K HN 0.382 8.383 8.250 -0.415 0.000 0.461 108 L N 4.766 125.725 121.223 -0.439 0.000 2.399 108 L HA 0.252 nan 4.340 nan 0.000 0.266 108 L C 1.038 177.789 176.870 -0.199 0.000 1.114 108 L CA -0.539 54.163 54.840 -0.229 0.000 0.804 108 L CB 0.400 42.370 42.059 -0.148 0.000 1.146 108 L HN 0.603 8.497 8.230 -0.561 0.000 0.451 109 K N 2.128 122.453 120.400 -0.126 0.000 2.283 109 K HA -0.268 nan 4.320 nan 0.000 0.202 109 K C -0.232 176.324 176.600 -0.075 0.000 1.048 109 K CA 2.861 59.091 56.287 -0.094 0.000 0.948 109 K CB 0.364 32.827 32.500 -0.061 0.000 0.742 109 K HN 0.652 8.840 8.250 -0.104 0.000 0.458 110 S N -4.700 110.961 115.700 -0.066 0.000 2.564 110 S HA 0.152 nan 4.470 nan 0.000 0.274 110 S C -1.821 172.754 174.600 -0.042 0.000 1.124 110 S CA -1.077 57.097 58.200 -0.043 0.000 0.869 110 S CB 2.423 65.608 63.200 -0.026 0.000 1.105 110 S HN -0.845 7.390 8.310 -0.072 0.032 0.472 111 A N 1.823 124.628 122.820 -0.025 0.000 2.440 111 A HA 0.104 nan 4.320 nan 0.000 0.251 111 A C -0.899 176.684 177.584 -0.002 0.000 1.089 111 A CA -0.253 51.778 52.037 -0.010 0.000 0.779 111 A CB 0.481 19.485 19.000 0.006 0.000 1.022 111 A HN 0.220 8.359 8.150 -0.019 0.000 0.492 112 A N 2.259 125.083 122.820 0.008 0.000 2.483 112 A HA -0.062 nan 4.320 nan 0.000 0.238 112 A C -0.550 177.044 177.584 0.016 0.000 1.070 112 A CA -0.104 51.942 52.037 0.015 0.000 0.770 112 A CB 0.487 19.505 19.000 0.030 0.000 1.008 112 A HN 0.520 8.585 8.150 0.009 0.090 0.497 113 S N 1.649 117.355 115.700 0.010 0.000 2.439 113 S HA 0.046 nan 4.470 nan 0.000 0.282 113 S C -0.532 174.079 174.600 0.017 0.000 1.170 113 S CA -0.414 57.792 58.200 0.010 0.000 1.054 113 S CB 0.377 63.577 63.200 -0.000 0.000 0.956 113 S HN 0.088 8.704 8.310 0.004 -0.303 0.490 114 L N 5.902 127.139 121.223 0.024 0.000 2.312 114 L HA 0.284 nan 4.340 nan 0.000 0.281 114 L C -0.626 176.259 176.870 0.025 0.000 1.070 114 L CA -0.133 54.726 54.840 0.031 0.000 0.805 114 L CB 0.624 42.706 42.059 0.039 0.000 1.174 114 L HN 0.209 8.453 8.230 0.023 0.000 0.434 115 N N 4.070 122.786 118.700 0.026 0.000 3.522 115 N HA 0.231 nan 4.740 nan 0.000 0.328 115 N C -0.997 174.528 175.510 0.025 0.000 1.623 115 N CA -0.569 52.493 53.050 0.020 0.000 0.812 115 N CB 1.334 39.829 38.487 0.012 0.000 2.008 115 N HN 0.569 8.967 8.380 0.032 0.000 0.601 116 S N -1.516 114.196 115.700 0.021 0.000 2.436 116 S HA -0.073 nan 4.470 nan 0.000 0.228 116 S C 0.749 175.362 174.600 0.022 0.000 1.014 116 S CA 2.349 60.564 58.200 0.024 0.000 0.950 116 S CB 0.368 63.579 63.200 0.019 0.000 0.784 116 S HN 0.112 8.432 8.310 0.016 0.000 0.504 117 R N -1.295 119.215 120.500 0.016 0.000 2.280 117 R HA 0.080 nan 4.340 nan 0.000 0.195 117 R C -1.319 174.990 176.300 0.015 0.000 0.935 117 R CA 0.641 56.747 56.100 0.010 0.000 1.033 117 R CB 1.215 31.519 30.300 0.008 0.000 0.964 117 R HN -0.281 8.298 8.270 0.015 -0.300 0.489 118 V N -0.577 119.353 119.914 0.027 0.000 2.419 118 V HA 0.270 nan 4.120 nan 0.000 0.287 118 V C -2.289 173.839 176.094 0.056 0.000 1.017 118 V CA -1.466 60.858 62.300 0.040 0.000 0.844 118 V CB 2.048 33.892 31.823 0.036 0.000 1.011 118 V HN -0.721 7.625 8.190 0.026 -0.140 0.429 119 A N 7.175 130.045 122.820 0.083 0.000 2.539 119 A HA 0.653 nan 4.320 nan 0.000 0.296 119 A C -2.643 175.031 177.584 0.150 0.000 1.073 119 A CA -1.297 50.802 52.037 0.104 0.000 0.700 119 A CB 2.989 22.054 19.000 0.108 0.000 1.296 119 A HN -0.235 7.861 8.150 0.089 0.107 0.405 120 S N -0.522 115.251 115.700 0.123 0.000 2.652 120 S HA 0.264 nan 4.470 nan 0.000 0.270 120 S C -0.768 173.887 174.600 0.093 0.000 1.243 120 S CA -0.790 57.483 58.200 0.122 0.000 0.999 120 S CB 1.193 64.443 63.200 0.085 0.000 0.973 120 S HN -0.119 8.248 8.310 0.095 0.000 0.544 121 I N 0.943 121.522 120.570 0.016 0.000 2.493 121 I HA 0.147 nan 4.170 nan 0.000 0.298 121 I C -1.202 174.864 176.117 -0.085 0.000 0.998 121 I CA -1.656 59.557 61.300 -0.144 0.000 1.137 121 I CB 2.960 40.658 38.000 -0.504 0.000 1.310 121 I HN 0.191 8.426 8.210 0.042 0.000 0.445 122 S N 7.424 123.074 115.700 -0.084 0.000 2.580 122 S HA 0.116 nan 4.470 nan 0.000 0.274 122 S C -0.992 173.578 174.600 -0.051 0.000 1.329 122 S CA 0.162 58.332 58.200 -0.049 0.000 1.036 122 S CB 0.824 64.001 63.200 -0.039 0.000 0.919 122 S HN 0.426 8.675 8.310 -0.102 0.000 0.515 123 L N 1.924 123.132 121.223 -0.025 0.000 2.395 123 L HA 0.230 nan 4.340 nan 0.000 0.269 123 L C -1.277 175.588 176.870 -0.009 0.000 1.133 123 L CA -2.633 52.202 54.840 -0.008 0.000 0.812 123 L CB 0.040 42.102 42.059 0.004 0.000 1.125 123 L HN 0.099 8.316 8.230 -0.021 0.000 0.452 124 P HA 0.059 nan 4.420 nan 0.000 0.274 124 P C -1.390 175.907 177.300 -0.005 0.000 1.231 124 P CA -0.379 62.716 63.100 -0.009 0.000 0.790 124 P CB 0.527 32.223 31.700 -0.008 0.000 0.951 128 c N 1.972 120.544 118.600 -0.047 0.000 2.601 128 c HA 0.055 nan 4.570 nan 0.000 0.409 128 c C 0.036 174.063 174.090 -0.104 0.000 1.293 128 c CA -0.385 55.901 56.329 -0.071 0.000 2.101 128 c CB 0.058 42.531 42.510 -0.063 0.000 2.639 128 c HN 0.091 8.297 8.230 -0.041 0.000 0.592 129 A N 3.197 125.920 122.820 -0.162 0.000 2.354 129 A HA 0.204 nan 4.320 nan 0.000 0.269 129 A C -0.753 176.709 177.584 -0.203 0.000 1.109 129 A CA -0.263 51.666 52.037 -0.180 0.000 0.800 129 A CB 0.634 19.500 19.000 -0.222 0.000 1.045 129 A HN 0.119 8.150 8.150 -0.198 0.000 0.489 133 G N 2.195 110.956 108.800 -0.064 0.000 2.279 133 G HA2 -0.266 nan 3.960 nan 0.000 0.223 133 G HA3 -0.266 nan 3.960 nan 0.000 0.223 133 G C -0.115 174.749 174.900 -0.060 0.000 1.015 133 G CA -0.132 44.936 45.100 -0.052 0.000 0.621 133 G HN 0.463 8.712 8.290 -0.068 0.000 0.506 134 T N 3.795 118.301 114.554 -0.081 0.000 2.888 134 T HA -0.081 nan 4.350 nan 0.000 0.301 134 T C -1.063 173.591 174.700 -0.078 0.000 1.001 134 T CA 1.554 63.606 62.100 -0.081 0.000 1.147 134 T CB 0.442 69.244 68.868 -0.110 0.000 0.931 134 T HN -0.471 7.637 8.240 -0.097 0.073 0.541 135 Q N 4.840 124.609 119.800 -0.051 0.000 2.243 135 Q HA 0.587 nan 4.340 nan 0.000 0.252 135 Q C -1.187 174.791 176.000 -0.037 0.000 0.909 135 Q CA -0.244 55.537 55.803 -0.036 0.000 0.922 135 Q CB 1.890 30.625 28.738 -0.005 0.000 1.215 135 Q HN 0.161 8.406 8.270 -0.042 0.000 0.427 136 c N 3.344 121.923 118.600 -0.036 0.000 2.848 136 c HA 0.811 nan 4.570 nan 0.000 0.317 136 c C -1.578 172.512 174.090 0.001 0.000 1.260 136 c CA -1.751 54.559 56.329 -0.033 0.000 1.656 136 c CB 3.872 46.340 42.510 -0.069 0.000 2.174 136 c HN 0.424 8.630 8.230 -0.039 0.000 0.479 137 L N 0.797 122.031 121.223 0.019 0.000 2.296 137 L HA 0.849 nan 4.340 nan 0.000 0.286 137 L C -2.370 174.511 176.870 0.018 0.000 1.023 137 L CA -1.133 53.733 54.840 0.044 0.000 0.812 137 L CB 2.571 44.680 42.059 0.083 0.000 1.223 137 L HN 0.667 8.800 8.230 0.013 0.104 0.421 138 I N 7.542 128.107 120.570 -0.008 0.000 2.474 138 I HA 0.638 nan 4.170 nan 0.000 0.294 138 I C -1.885 174.199 176.117 -0.055 0.000 1.005 138 I CA -1.076 60.212 61.300 -0.021 0.000 1.113 138 I CB 2.176 40.161 38.000 -0.026 0.000 1.289 138 I HN 1.036 9.246 8.210 -0.001 0.000 0.436 139 S N 5.170 120.829 115.700 -0.068 0.000 2.588 139 S HA 0.807 nan 4.470 nan 0.000 0.275 139 S C -0.993 173.485 174.600 -0.204 0.000 1.130 139 S CA -2.266 55.821 58.200 -0.189 0.000 0.855 139 S CB 3.620 66.668 63.200 -0.253 0.000 1.116 139 S HN -0.056 8.244 8.310 -0.016 0.000 0.472 140 G N -1.753 106.833 108.800 -0.357 0.000 2.320 140 G HA2 0.268 nan 3.960 nan 0.000 0.297 140 G HA3 0.268 nan 3.960 nan 0.000 0.297 140 G C -2.177 172.480 174.900 -0.405 0.000 1.344 140 G CA 0.579 45.473 45.100 -0.344 0.000 0.851 140 G HN 0.082 8.116 8.290 -0.427 0.000 0.567 141 W N 0.753 122.004 121.300 -0.082 0.000 2.937 141 W HA 0.355 nan 4.660 nan 0.000 0.435 141 W C -0.176 176.361 176.519 0.031 0.000 0.912 141 W CA -1.241 56.028 57.345 -0.127 0.000 2.209 141 W CB 0.066 29.285 29.460 -0.403 0.000 1.144 141 W HN 0.544 8.897 8.180 0.289 0.000 0.762 142 G N -0.690 108.239 108.800 0.216 0.000 2.588 142 G HA2 -0.095 nan 3.960 nan 0.000 0.278 142 G HA3 -0.095 nan 3.960 nan 0.000 0.278 142 G C -0.908 173.913 174.900 -0.131 0.000 1.307 142 G CA -0.694 44.519 45.100 0.187 0.000 1.016 142 G HN -0.260 8.270 8.290 0.114 -0.172 0.503 143 N N -0.538 117.900 118.700 -0.435 0.000 2.407 143 N HA -0.124 nan 4.740 nan 0.000 0.250 143 N C 1.131 176.465 175.510 -0.293 0.000 1.236 143 N CA 0.748 53.368 53.050 -0.717 0.000 0.879 143 N CB 1.092 39.227 38.487 -0.587 0.000 1.088 143 N HN -0.091 8.158 8.380 -0.219 0.000 0.450 144 T N 0.700 115.110 114.554 -0.240 0.000 3.054 144 T HA 0.146 nan 4.350 nan 0.000 0.255 144 T C -0.316 174.340 174.700 -0.074 0.000 1.035 144 T CA -0.318 61.714 62.100 -0.113 0.000 0.941 144 T CB 0.762 69.584 68.868 -0.077 0.000 1.026 144 T HN 0.336 8.397 8.240 -0.298 0.000 0.533 145 K N 1.926 122.276 120.400 -0.083 0.000 2.259 145 K HA 0.325 nan 4.320 nan 0.000 0.252 145 K C -0.735 175.852 176.600 -0.021 0.000 0.936 145 K CA -0.896 55.368 56.287 -0.038 0.000 0.810 145 K CB 1.361 33.845 32.500 -0.027 0.000 1.143 145 K HN -0.704 7.645 8.250 -0.132 -0.179 0.427 146 S N 1.388 117.087 115.700 -0.002 0.000 2.436 146 S HA -0.082 nan 4.470 nan 0.000 0.228 146 S C -0.083 174.528 174.600 0.018 0.000 1.014 146 S CA 1.467 59.674 58.200 0.012 0.000 0.950 146 S CB 0.622 63.832 63.200 0.017 0.000 0.784 146 S HN 0.349 8.659 8.310 -0.001 0.000 0.504 147 S N -0.333 115.376 115.700 0.016 0.000 2.614 147 S HA 0.120 nan 4.470 nan 0.000 0.288 147 S C -1.435 173.177 174.600 0.021 0.000 1.137 147 S CA -0.272 57.941 58.200 0.022 0.000 0.992 147 S CB 2.057 65.270 63.200 0.020 0.000 1.026 147 S HN -0.542 7.775 8.310 0.011 0.000 0.486 148 G N 0.886 109.704 108.800 0.030 0.000 2.655 148 G HA2 -0.238 nan 3.960 nan 0.000 0.680 148 G HA3 -0.238 nan 3.960 nan 0.000 0.680 148 G C -2.510 172.413 174.900 0.038 0.000 1.302 148 G CA -0.648 44.473 45.100 0.035 0.000 0.872 148 G HN -0.140 8.171 8.290 0.035 0.000 0.540 149 T N -3.956 110.633 114.554 0.057 0.000 2.971 149 T HA 0.395 nan 4.350 nan 0.000 0.304 149 T C -1.619 173.132 174.700 0.086 0.000 1.038 149 T CA -1.289 60.859 62.100 0.081 0.000 1.007 149 T CB 2.737 71.736 68.868 0.218 0.000 1.055 149 T HN -0.347 7.931 8.240 0.062 0.000 0.451 150 S N 2.685 118.384 115.700 -0.001 0.000 2.689 150 S HA 0.288 nan 4.470 nan 0.000 0.274 150 S C -2.328 172.236 174.600 -0.060 0.000 1.176 150 S CA -0.034 58.200 58.200 0.057 0.000 1.014 150 S CB 1.615 64.829 63.200 0.024 0.000 1.071 150 S HN 0.591 9.162 8.310 -0.168 -0.362 0.478 151 Y N 6.004 126.340 120.300 0.061 0.000 2.328 151 Y HA 0.242 nan 4.550 nan 0.000 0.337 151 Y C -1.514 174.432 175.900 0.077 0.000 1.008 151 Y CA -3.059 55.089 58.100 0.080 0.000 1.129 151 Y CB 0.411 38.926 38.460 0.092 0.000 1.185 151 Y HN 0.053 8.570 8.280 0.396 0.000 0.476 152 P HA 0.070 nan 4.420 nan 0.000 0.274 152 P C -1.590 175.836 177.300 0.211 0.000 1.231 152 P CA -0.283 62.908 63.100 0.152 0.000 0.790 152 P CB 1.394 33.151 31.700 0.094 0.000 0.951 153 D N -0.264 120.235 120.400 0.165 0.000 2.327 153 D HA 0.011 nan 4.640 nan 0.000 0.205 153 D C -1.367 175.083 176.300 0.249 0.000 0.989 153 D CA 1.131 55.223 54.000 0.153 0.000 0.873 153 D CB 0.785 41.638 40.800 0.088 0.000 0.955 153 D HN 0.553 9.000 8.370 0.128 0.000 0.515 154 V N -8.684 111.377 119.914 0.245 0.000 2.881 154 V HA 0.549 nan 4.120 nan 0.000 0.316 154 V C -1.319 174.827 176.094 0.088 0.000 1.070 154 V CA -3.464 58.978 62.300 0.236 0.000 0.976 154 V CB 3.312 35.198 31.823 0.105 0.000 1.038 154 V HN -0.942 7.358 8.190 0.182 0.000 0.446 155 L N 3.493 124.657 121.223 -0.097 0.000 2.455 155 L HA 0.177 nan 4.340 nan 0.000 0.272 155 L C -0.898 175.722 176.870 -0.417 0.000 1.174 155 L CA 0.705 55.173 54.840 -0.620 0.000 0.869 155 L CB 0.836 42.490 42.059 -0.676 0.000 1.130 155 L HN 0.064 8.534 8.230 0.063 -0.202 0.474 156 K N 5.221 125.351 120.400 -0.450 0.000 2.118 156 K HA 0.697 nan 4.320 nan 0.000 0.254 156 K C -1.484 174.859 176.600 -0.428 0.000 0.961 156 K CA -2.212 53.863 56.287 -0.354 0.000 0.876 156 K CB 2.254 34.613 32.500 -0.235 0.000 1.077 156 K HN -0.263 7.644 8.250 -0.570 0.000 0.440 157 c N -0.661 117.600 118.600 -0.565 0.000 2.802 157 c HA 0.908 nan 4.570 nan 0.000 0.307 157 c C -2.065 171.719 174.090 -0.509 0.000 1.222 157 c CA -0.516 55.437 56.329 -0.627 0.000 1.580 157 c CB 3.377 45.305 42.510 -0.970 0.000 2.119 157 c HN 0.590 8.446 8.230 -0.624 0.000 0.479 158 L N 1.065 122.185 121.223 -0.171 0.000 2.493 158 L HA 0.396 nan 4.340 nan 0.000 0.265 158 L C -2.782 174.174 176.870 0.144 0.000 0.954 158 L CA -0.030 54.848 54.840 0.063 0.000 0.844 158 L CB 4.257 46.360 42.059 0.073 0.000 1.302 158 L HN 0.876 9.025 8.230 -0.135 0.000 0.405 159 K N 6.430 126.975 120.400 0.242 0.000 2.211 159 K HA 0.564 nan 4.320 nan 0.000 0.275 159 K C -1.594 175.115 176.600 0.182 0.000 1.024 159 K CA -0.536 55.858 56.287 0.179 0.000 0.887 159 K CB 1.222 33.827 32.500 0.174 0.000 1.084 159 K HN 0.406 8.841 8.250 0.308 0.000 0.463 160 A N 3.871 126.730 122.820 0.064 0.000 2.520 160 A HA 0.575 nan 4.320 nan 0.000 0.298 160 A C -3.257 174.239 177.584 -0.146 0.000 1.051 160 A CA -2.758 49.234 52.037 -0.075 0.000 0.690 160 A CB 2.367 21.303 19.000 -0.107 0.000 1.281 160 A HN 0.554 8.720 8.150 0.026 0.000 0.402 161 P HA 0.513 nan 4.420 nan 0.000 0.281 161 P C -1.196 176.025 177.300 -0.132 0.000 1.249 161 P CA -1.014 61.995 63.100 -0.152 0.000 0.810 161 P CB 0.851 32.470 31.700 -0.135 0.000 1.008 162 I N 0.576 121.084 120.570 -0.103 0.000 2.588 162 I HA 0.059 nan 4.170 nan 0.000 0.283 162 I C -0.195 175.897 176.117 -0.043 0.000 1.119 162 I CA 0.704 61.963 61.300 -0.069 0.000 1.419 162 I CB 0.277 38.148 38.000 -0.213 0.000 1.394 162 I HN 0.060 8.201 8.210 -0.115 0.000 0.562 163 L N 6.343 127.580 121.223 0.023 0.000 2.375 163 L HA 0.491 nan 4.340 nan 0.000 0.268 163 L C -0.502 176.385 176.870 0.028 0.000 1.058 163 L CA -1.131 53.718 54.840 0.016 0.000 0.803 163 L CB 0.695 42.774 42.059 0.033 0.000 1.212 163 L HN 0.392 8.584 8.230 0.104 0.100 0.451 164 S N -0.370 115.340 115.700 0.017 0.000 2.584 164 S HA -0.131 nan 4.470 nan 0.000 0.270 164 S C 0.313 174.940 174.600 0.043 0.000 1.346 164 S CA -0.091 58.121 58.200 0.019 0.000 1.018 164 S CB 1.358 64.564 63.200 0.011 0.000 0.899 164 S HN 0.020 8.336 8.310 0.010 0.000 0.542 165 D N 1.662 122.088 120.400 0.043 0.000 2.178 165 D HA -0.165 nan 4.640 nan 0.000 0.201 165 D C 1.967 178.299 176.300 0.054 0.000 0.980 165 D CA 3.136 57.172 54.000 0.060 0.000 0.842 165 D CB -0.264 40.566 40.800 0.050 0.000 0.948 165 D HN 0.598 8.986 8.370 0.029 0.000 0.472 166 S N -1.515 114.208 115.700 0.038 0.000 2.387 166 S HA -0.162 nan 4.470 nan 0.000 0.226 166 S C 2.011 176.631 174.600 0.034 0.000 1.026 166 S CA 3.559 61.779 58.200 0.034 0.000 0.972 166 S CB -0.258 62.956 63.200 0.022 0.000 0.814 166 S HN 0.132 8.460 8.310 0.030 0.000 0.477 167 S N 2.381 118.100 115.700 0.031 0.000 2.368 167 S HA -0.234 nan 4.470 nan 0.000 0.225 167 S C 1.947 176.570 174.600 0.039 0.000 1.030 167 S CA 3.304 61.519 58.200 0.026 0.000 0.999 167 S CB -0.720 62.493 63.200 0.022 0.000 0.844 167 S HN -0.502 7.826 8.310 0.030 0.000 0.459 168 c N 3.192 121.834 118.600 0.069 0.000 2.413 168 c HA -0.349 nan 4.570 nan 0.000 0.277 168 c C 1.830 176.003 174.090 0.139 0.000 1.228 168 c CA 4.265 60.663 56.329 0.115 0.000 1.731 168 c CB -1.523 41.059 42.510 0.122 0.000 2.042 168 c HN 0.073 8.344 8.230 0.069 0.000 0.468 169 K N -1.383 119.083 120.400 0.110 0.000 2.097 169 K HA -0.321 nan 4.320 nan 0.000 0.205 169 K C 1.895 178.540 176.600 0.075 0.000 1.050 169 K CA 3.070 59.424 56.287 0.111 0.000 0.938 169 K CB -0.216 32.336 32.500 0.086 0.000 0.718 169 K HN -0.083 8.224 8.250 0.096 0.000 0.442 170 S N -1.469 114.254 115.700 0.039 0.000 2.423 170 S HA -0.128 nan 4.470 nan 0.000 0.231 170 S C 1.224 175.803 174.600 -0.035 0.000 1.014 170 S CA 2.167 60.372 58.200 0.009 0.000 0.965 170 S CB 0.180 63.381 63.200 0.002 0.000 0.785 170 S HN -0.226 8.108 8.310 0.039 0.000 0.495 171 A N -0.438 122.339 122.820 -0.072 0.000 1.930 171 A HA -0.005 nan 4.320 nan 0.000 0.215 171 A C 0.146 177.472 177.584 -0.430 0.000 1.176 171 A CA 1.890 53.767 52.037 -0.268 0.000 0.632 171 A CB 0.967 19.763 19.000 -0.339 0.000 0.819 171 A HN -0.332 7.701 8.150 -0.021 0.104 0.445 172 Y N -4.754 115.576 120.300 0.050 0.000 2.658 172 Y HA 0.467 nan 4.550 nan 0.000 0.362 172 Y C -2.509 173.451 175.900 0.100 0.000 1.017 172 Y CA -4.033 54.130 58.100 0.104 0.000 1.134 172 Y CB -0.045 38.513 38.460 0.163 0.000 1.144 172 Y HN -0.215 8.134 8.280 0.115 0.000 0.655 173 P HA -0.120 nan 4.420 nan 0.000 0.264 173 P C 0.372 177.744 177.300 0.121 0.000 1.193 173 P CA 0.995 64.162 63.100 0.111 0.000 0.763 173 P CB -0.020 31.717 31.700 0.062 0.000 0.810 174 G N 3.623 112.484 108.800 0.101 0.000 2.189 174 G HA2 -0.382 nan 3.960 nan 0.000 0.267 174 G HA3 -0.382 nan 3.960 nan 0.000 0.267 174 G C 0.019 174.976 174.900 0.096 0.000 0.975 174 G CA 0.787 45.935 45.100 0.080 0.000 0.644 174 G HN 0.472 8.818 8.290 0.093 0.000 0.537 175 Q N -2.192 117.706 119.800 0.164 0.000 2.245 175 Q HA 0.092 nan 4.340 nan 0.000 0.236 175 Q C -0.444 175.698 176.000 0.237 0.000 0.842 175 Q CA -0.254 55.657 55.803 0.180 0.000 0.945 175 Q CB 1.716 30.622 28.738 0.280 0.000 1.122 175 Q HN -0.354 7.991 8.270 0.204 0.048 0.506 176 I N 0.577 121.279 120.570 0.220 0.000 2.325 176 I HA 0.019 nan 4.170 nan 0.000 0.291 176 I C -0.442 175.756 176.117 0.135 0.000 1.019 176 I CA -1.888 59.528 61.300 0.193 0.000 1.302 176 I CB -0.868 37.231 38.000 0.165 0.000 1.401 176 I HN -0.227 8.097 8.210 0.190 0.000 0.485 177 T N 4.551 119.180 114.554 0.125 0.000 2.910 177 T HA 0.371 nan 4.350 nan 0.000 0.279 177 T C 1.431 176.183 174.700 0.087 0.000 0.989 177 T CA -1.680 60.472 62.100 0.088 0.000 0.968 177 T CB 2.258 71.171 68.868 0.075 0.000 1.135 177 T HN -0.331 7.999 8.240 0.151 0.000 0.562 178 S N -1.069 114.668 115.700 0.062 0.000 2.547 178 S HA -0.195 nan 4.470 nan 0.000 0.235 178 S C 0.287 174.925 174.600 0.064 0.000 0.980 178 S CA 2.742 60.974 58.200 0.053 0.000 0.941 178 S CB -0.255 62.957 63.200 0.021 0.000 0.763 178 S HN 0.281 8.620 8.310 0.048 0.000 0.532 179 N N -0.657 118.095 118.700 0.086 0.000 2.251 179 N HA 0.127 nan 4.740 nan 0.000 0.217 179 N C -1.673 173.952 175.510 0.192 0.000 1.124 179 N CA -0.445 52.683 53.050 0.131 0.000 0.843 179 N CB 1.020 39.606 38.487 0.165 0.000 1.024 179 N HN -0.503 7.861 8.380 0.090 0.069 0.501 180 M N -0.706 118.992 119.600 0.163 0.000 2.518 180 M HA 0.555 nan 4.480 nan 0.000 0.300 180 M C -2.358 174.041 176.300 0.166 0.000 1.175 180 M CA -0.093 55.273 55.300 0.109 0.000 0.890 180 M CB 4.930 37.589 32.600 0.098 0.000 1.710 180 M HN -0.799 7.496 8.290 0.154 0.087 0.453 181 F N -3.915 116.077 119.950 0.071 0.000 2.626 181 F HA 0.605 nan 4.527 nan 0.000 0.311 181 F C -2.575 173.270 175.800 0.075 0.000 1.088 181 F CA -2.352 55.685 58.000 0.061 0.000 0.949 181 F CB 2.905 41.941 39.000 0.060 0.000 1.322 181 F HN 0.608 8.701 8.300 -0.344 0.000 0.461 182 c N 0.287 119.055 118.600 0.280 0.000 2.364 182 c HA 0.840 nan 4.570 nan 0.000 0.356 182 c C -1.243 173.067 174.090 0.366 0.000 1.201 182 c CA -0.838 55.614 56.329 0.206 0.000 2.227 182 c CB 1.813 44.400 42.510 0.128 0.000 2.387 182 c HN 0.823 9.237 8.230 0.307 0.000 0.546 183 A N 2.462 125.473 122.820 0.319 0.000 2.530 183 A HA 0.544 nan 4.320 nan 0.000 0.279 183 A C -2.488 175.146 177.584 0.083 0.000 1.109 183 A CA 0.051 52.184 52.037 0.160 0.000 0.763 183 A CB 2.150 21.172 19.000 0.037 0.000 1.257 183 A HN 0.279 8.645 8.150 0.360 0.000 0.424 184 Y N 2.405 122.741 120.300 0.061 0.000 2.350 184 Y HA -0.018 nan 4.550 nan 0.000 0.340 184 Y C 0.989 176.908 175.900 0.032 0.000 1.006 184 Y CA -1.251 56.873 58.100 0.041 0.000 1.166 184 Y CB 0.919 39.399 38.460 0.034 0.000 1.168 184 Y HN 0.168 8.515 8.280 0.112 0.000 0.502 185 L N 4.672 125.974 121.223 0.133 0.000 2.362 185 L HA -0.276 nan 4.340 nan 0.000 0.219 185 L C 1.184 178.101 176.870 0.078 0.000 1.134 185 L CA 2.268 57.153 54.840 0.075 0.000 0.807 185 L CB -0.590 41.494 42.059 0.041 0.000 0.927 185 L HN 0.554 8.853 8.230 0.115 0.000 0.447 186 E N -2.641 117.625 120.200 0.109 0.000 2.427 186 E HA -0.097 nan 4.350 nan 0.000 0.196 186 E C 0.768 177.406 176.600 0.062 0.000 1.028 186 E CA 0.048 56.490 56.400 0.069 0.000 0.864 186 E CB -0.457 29.276 29.700 0.056 0.000 0.813 186 E HN 0.132 8.550 8.360 0.163 0.040 0.514 187 G N 0.957 109.818 108.800 0.101 0.000 3.295 187 G HA2 -0.424 nan 3.960 nan 0.000 0.686 187 G HA3 -0.424 nan 3.960 nan 0.000 0.686 187 G C -0.937 173.998 174.900 0.059 0.000 0.958 187 G CA -0.133 45.019 45.100 0.086 0.000 0.787 187 G HN -0.540 7.670 8.290 0.154 0.172 0.523 188 K N 1.337 121.780 120.400 0.071 0.000 7.323 188 K HA -0.593 nan 4.320 nan 0.000 0.689 188 K C -2.298 174.429 176.600 0.212 0.000 2.565 188 K CA 0.806 57.166 56.287 0.122 0.000 1.883 188 K CB 0.148 32.708 32.500 0.101 0.000 1.982 188 K HN 0.293 8.613 8.250 0.117 0.000 0.295 189 D N -1.165 119.327 120.400 0.154 0.000 2.742 189 D HA 0.336 nan 4.640 nan 0.000 0.262 189 D C -1.318 175.052 176.300 0.116 0.000 1.240 189 D CA -0.375 53.715 54.000 0.150 0.000 0.752 189 D CB 4.139 45.009 40.800 0.118 0.000 1.290 189 D HN 0.022 8.461 8.370 0.115 0.000 0.420 190 S N -0.720 115.065 115.700 0.142 0.000 2.641 190 S HA 0.614 nan 4.470 nan 0.000 0.261 190 S C -1.113 173.527 174.600 0.067 0.000 1.257 190 S CA -0.209 58.057 58.200 0.109 0.000 0.983 190 S CB 1.341 64.646 63.200 0.175 0.000 0.990 190 S HN 0.022 8.453 8.310 0.202 0.000 0.572 191 c N -1.749 116.889 118.600 0.064 0.000 3.272 191 c HA 0.291 nan 4.570 nan 0.000 0.363 191 c C -1.461 172.689 174.090 0.101 0.000 1.514 191 c CA -0.666 55.697 56.329 0.057 0.000 1.185 191 c CB 2.731 45.251 42.510 0.016 0.000 1.716 191 c HN -0.201 8.232 8.230 0.082 -0.154 0.440 192 Q N 1.397 121.270 119.800 0.122 0.000 2.283 192 Q HA -0.238 nan 4.340 nan 0.000 0.301 192 Q C 0.948 177.117 176.000 0.281 0.000 1.063 192 Q CA 2.494 58.417 55.803 0.201 0.000 0.952 192 Q CB -0.466 28.406 28.738 0.224 0.000 1.166 192 Q HN 0.683 9.010 8.270 0.094 0.000 0.381 193 G N 4.356 113.349 108.800 0.322 0.000 2.279 193 G HA2 -0.452 nan 3.960 nan 0.000 0.223 193 G HA3 -0.452 nan 3.960 nan 0.000 0.223 193 G C 0.618 175.746 174.900 0.381 0.000 1.015 193 G CA 1.006 46.358 45.100 0.419 0.000 0.621 193 G HN 0.702 9.165 8.290 0.288 0.000 0.506 194 D N 1.673 122.227 120.400 0.257 0.000 2.348 194 D HA 0.027 nan 4.640 nan 0.000 0.211 194 D C 0.377 176.784 176.300 0.177 0.000 0.998 194 D CA 1.213 55.335 54.000 0.204 0.000 0.873 194 D CB 0.373 41.256 40.800 0.138 0.000 0.925 194 D HN 0.164 8.581 8.370 0.223 0.087 0.524 195 S N -0.796 115.011 115.700 0.179 0.000 2.573 195 S HA -0.403 nan 4.470 nan 0.000 0.297 195 S C 0.889 175.509 174.600 0.033 0.000 1.280 195 S CA 2.427 60.713 58.200 0.143 0.000 1.061 195 S CB 0.073 63.411 63.200 0.230 0.000 0.812 195 S HN -0.393 7.998 8.310 0.210 0.046 0.500 196 G N 4.690 113.491 108.800 0.001 0.000 2.253 196 G HA2 -0.437 nan 3.960 nan 0.000 0.251 196 G HA3 -0.437 nan 3.960 nan 0.000 0.251 196 G C -0.350 174.584 174.900 0.058 0.000 0.998 196 G CA 0.192 45.281 45.100 -0.018 0.000 0.621 196 G HN 0.748 9.061 8.290 0.038 0.000 0.524 197 G N 0.644 109.504 108.800 0.100 0.000 2.651 197 G HA2 0.288 nan 3.960 nan 0.000 0.260 197 G HA3 0.288 nan 3.960 nan 0.000 0.260 197 G C -2.653 172.327 174.900 0.133 0.000 1.216 197 G CA -1.874 43.299 45.100 0.121 0.000 0.913 197 G HN -0.375 7.890 8.290 0.108 0.090 0.535 198 P HA 0.305 nan 4.420 nan 0.000 0.282 198 P C -1.822 175.534 177.300 0.093 0.000 1.249 198 P CA -0.621 62.564 63.100 0.142 0.000 0.806 198 P CB 1.061 32.912 31.700 0.251 0.000 0.984 199 V N 1.604 121.550 119.914 0.054 0.000 2.349 199 V HA 0.373 nan 4.120 nan 0.000 0.284 199 V C -1.177 174.919 176.094 0.004 0.000 1.014 199 V CA -0.803 61.489 62.300 -0.014 0.000 0.826 199 V CB 1.058 32.827 31.823 -0.090 0.000 1.009 199 V HN -0.040 8.194 8.190 0.073 0.000 0.431 200 V N 7.674 127.584 119.914 -0.008 0.000 2.398 200 V HA 0.667 nan 4.120 nan 0.000 0.286 200 V C -1.490 174.580 176.094 -0.039 0.000 1.026 200 V CA -1.369 60.900 62.300 -0.053 0.000 0.868 200 V CB 2.162 33.934 31.823 -0.086 0.000 0.982 200 V HN 0.747 8.948 8.190 0.018 0.000 0.443 201 c N 8.061 126.626 118.600 -0.058 0.000 2.396 201 c HA 0.555 nan 4.570 nan 0.000 0.321 201 c C 0.138 174.196 174.090 -0.054 0.000 1.233 201 c CA -1.692 54.602 56.329 -0.058 0.000 1.440 201 c CB 2.006 44.462 42.510 -0.090 0.000 2.110 201 c HN 0.727 8.915 8.230 -0.069 0.000 0.473 202 S N 4.605 120.283 115.700 -0.037 0.000 3.581 202 S HA -0.438 nan 4.470 nan 0.000 0.354 202 S C 0.272 174.852 174.600 -0.034 0.000 1.059 202 S CA 1.570 59.751 58.200 -0.031 0.000 1.060 202 S CB -1.554 61.624 63.200 -0.036 0.000 0.908 202 S HN 1.052 9.345 8.310 -0.028 0.000 0.475 203 G N -4.552 104.225 108.800 -0.038 0.000 2.143 203 G HA2 -0.492 nan 3.960 nan 0.000 0.248 203 G HA3 -0.492 nan 3.960 nan 0.000 0.248 203 G C -1.263 173.584 174.900 -0.088 0.000 0.991 203 G CA 0.239 45.308 45.100 -0.052 0.000 0.689 203 G HN 0.229 8.474 8.290 -0.033 0.025 0.522 210 Q N 1.357 121.177 119.800 0.035 0.000 2.378 210 Q HA 0.261 nan 4.340 nan 0.000 0.229 210 Q C -0.672 175.509 176.000 0.302 0.000 0.882 210 Q CA -0.037 55.819 55.803 0.088 0.000 0.936 210 Q CB 2.650 31.363 28.738 -0.041 0.000 1.092 210 Q HN 0.681 8.960 8.270 0.015 0.000 0.535 211 G N -2.812 106.164 108.800 0.294 0.000 2.672 211 G HA2 0.600 nan 3.960 nan 0.000 0.292 211 G HA3 0.600 nan 3.960 nan 0.000 0.292 211 G C -3.193 171.815 174.900 0.180 0.000 1.375 211 G CA -0.706 44.591 45.100 0.328 0.000 0.890 211 G HN -0.403 7.991 8.290 0.172 0.000 0.476 212 I N -0.265 120.407 120.570 0.170 0.000 2.499 212 I HA 0.326 nan 4.170 nan 0.000 0.288 212 I C -0.714 175.535 176.117 0.219 0.000 1.048 212 I CA -1.330 60.062 61.300 0.154 0.000 1.062 212 I CB 3.943 41.996 38.000 0.088 0.000 1.238 212 I HN -0.346 7.950 8.210 0.143 0.000 0.426 213 V N 7.375 127.444 119.914 0.259 0.000 2.509 213 V HA -0.214 nan 4.120 nan 0.000 0.297 213 V C -0.845 175.287 176.094 0.063 0.000 1.014 213 V CA 1.911 64.324 62.300 0.188 0.000 1.127 213 V CB -1.797 30.151 31.823 0.207 0.000 0.925 213 V HN 0.391 8.712 8.190 0.219 0.000 0.480 214 S N 8.259 123.903 115.700 -0.095 0.000 3.334 214 S HA 0.563 nan 4.470 nan 0.000 0.224 214 S C -1.123 173.591 174.600 0.190 0.000 0.959 214 S CA 0.220 58.501 58.200 0.135 0.000 0.815 214 S CB 2.071 65.346 63.200 0.126 0.000 0.861 214 S HN 0.036 8.086 8.310 -0.433 0.000 0.596 215 W N -2.809 118.337 121.300 -0.258 0.000 2.923 215 W HA 0.353 nan 4.660 nan 0.000 0.373 215 W C -2.753 173.585 176.519 -0.301 0.000 1.205 215 W CA -0.819 56.377 57.345 -0.249 0.000 1.180 215 W CB 2.526 31.836 29.460 -0.250 0.000 1.477 215 W HN 0.157 8.063 8.180 -0.456 0.000 0.581 216 G N -3.146 105.688 108.800 0.057 0.000 2.349 216 G HA2 0.062 nan 3.960 nan 0.000 0.294 216 G HA3 0.062 nan 3.960 nan 0.000 0.294 216 G C -2.316 172.720 174.900 0.227 0.000 1.380 216 G CA 0.326 45.350 45.100 -0.127 0.000 0.811 216 G HN -0.043 8.461 8.290 0.356 0.000 0.519 220 c N 2.179 120.816 118.600 0.061 0.000 3.465 220 c HA 0.236 nan 4.570 nan 0.000 0.193 220 c C -1.868 172.253 174.090 0.052 0.000 1.515 220 c CA -1.099 55.262 56.329 0.053 0.000 1.340 220 c CB -1.382 41.151 42.510 0.039 0.000 1.928 220 c HN 0.366 8.630 8.230 0.056 0.000 0.510 221 Q N -2.162 117.672 119.800 0.056 0.000 2.896 221 Q HA 0.050 nan 4.340 nan 0.000 0.241 221 Q C -1.828 174.194 176.000 0.036 0.000 0.999 221 Q CA -0.504 55.325 55.803 0.042 0.000 0.912 221 Q CB 2.862 31.625 28.738 0.042 0.000 2.012 221 Q HN -0.120 8.188 8.270 0.064 0.000 0.489 222 K N 3.410 123.824 120.400 0.023 0.000 2.451 222 K HA -0.221 nan 4.320 nan 0.000 0.280 222 K C -0.056 176.540 176.600 -0.008 0.000 1.020 222 K CA 0.814 57.110 56.287 0.016 0.000 1.008 222 K CB -0.201 32.305 32.500 0.010 0.000 0.917 222 K HN 0.255 8.518 8.250 0.021 0.000 0.478 223 N N 2.462 121.153 118.700 -0.014 0.000 2.753 223 N HA -0.410 nan 4.740 nan 0.000 0.251 223 N C -1.149 174.281 175.510 -0.133 0.000 1.097 223 N CA 1.689 54.703 53.050 -0.060 0.000 0.786 223 N CB -0.199 38.245 38.487 -0.071 0.000 1.137 223 N HN 0.628 8.906 8.380 0.010 0.108 0.566 224 K N -2.270 118.087 120.400 -0.072 0.000 2.762 224 K HA 0.460 nan 4.320 nan 0.000 0.180 224 K C -2.337 174.317 176.600 0.089 0.000 1.067 224 K CA -3.121 53.126 56.287 -0.068 0.000 0.973 224 K CB 0.354 32.862 32.500 0.014 0.000 1.290 224 K HN -0.337 7.848 8.250 -0.013 0.057 0.604 225 P HA 0.083 nan 4.420 nan 0.000 0.272 225 P C -0.256 177.077 177.300 0.054 0.000 1.240 225 P CA -0.528 62.635 63.100 0.104 0.000 0.791 225 P CB 1.070 32.824 31.700 0.089 0.000 0.978 226 G N -1.912 106.881 108.800 -0.011 0.000 2.483 226 G HA2 0.132 nan 3.960 nan 0.000 0.248 226 G HA3 0.132 nan 3.960 nan 0.000 0.248 226 G C -1.469 173.055 174.900 -0.627 0.000 1.248 226 G CA -0.553 44.349 45.100 -0.330 0.000 0.838 226 G HN -0.354 8.023 8.290 0.098 -0.028 0.566 227 V N 2.336 121.579 119.914 -1.119 0.000 2.513 227 V HA 0.720 nan 4.120 nan 0.000 0.299 227 V C -1.015 174.351 176.094 -1.213 0.000 1.035 227 V CA -1.027 60.587 62.300 -1.143 0.000 0.889 227 V CB 1.351 32.135 31.823 -1.731 0.000 0.988 227 V HN 0.531 8.035 8.190 -1.144 0.000 0.440 228 Y N 3.976 123.874 120.300 -0.670 0.000 2.512 228 Y HA 0.408 nan 4.550 nan 0.000 0.348 228 Y C -0.381 175.199 175.900 -0.533 0.000 0.990 228 Y CA -2.267 55.440 58.100 -0.654 0.000 1.033 228 Y CB 4.110 41.939 38.460 -1.052 0.000 1.259 228 Y HN 0.930 8.822 8.280 -0.646 0.000 0.461 229 T N 5.128 119.625 114.554 -0.094 0.000 2.853 229 T HA -0.073 nan 4.350 nan 0.000 0.298 229 T C -0.584 174.226 174.700 0.182 0.000 0.978 229 T CA 1.317 63.451 62.100 0.056 0.000 1.152 229 T CB -0.385 68.508 68.868 0.043 0.000 0.914 229 T HN 0.334 8.554 8.240 -0.033 0.000 0.539 230 K N 8.072 128.677 120.400 0.341 0.000 2.171 230 K HA 0.051 nan 4.320 nan 0.000 0.274 230 K C 1.177 178.034 176.600 0.428 0.000 1.110 230 K CA -0.421 56.157 56.287 0.483 0.000 0.952 230 K CB -0.242 32.505 32.500 0.411 0.000 1.309 230 K HN 0.270 8.587 8.250 0.311 0.119 0.414 231 V N 4.976 125.128 119.914 0.397 0.000 2.453 231 V HA -0.437 nan 4.120 nan 0.000 0.252 231 V C 1.437 177.700 176.094 0.281 0.000 1.068 231 V CA 3.896 66.417 62.300 0.369 0.000 1.070 231 V CB -0.841 31.122 31.823 0.235 0.000 0.664 231 V HN 0.257 8.691 8.190 0.406 0.000 0.461 232 c N -2.329 116.367 118.600 0.161 0.000 2.422 232 c HA -0.199 nan 4.570 nan 0.000 0.286 232 c C 2.016 176.115 174.090 0.016 0.000 1.412 232 c CA 1.896 58.269 56.329 0.074 0.000 1.786 232 c CB -2.054 40.471 42.510 0.026 0.000 1.835 232 c HN 0.375 8.681 8.230 0.166 0.023 0.533 233 N N 1.871 120.532 118.700 -0.066 0.000 2.457 233 N HA -0.130 nan 4.740 nan 0.000 0.180 233 N C 0.613 175.874 175.510 -0.416 0.000 1.050 233 N CA 1.708 54.574 53.050 -0.306 0.000 0.906 233 N CB -0.129 38.027 38.487 -0.551 0.000 0.968 233 N HN -0.302 8.044 8.380 0.007 0.038 0.445 234 Y N -3.979 116.387 120.300 0.110 0.000 2.531 234 Y HA 0.119 nan 4.550 nan 0.000 0.249 234 Y C 0.164 176.214 175.900 0.249 0.000 1.168 234 Y CA -0.224 58.000 58.100 0.207 0.000 1.226 234 Y CB 0.335 38.936 38.460 0.235 0.000 1.177 234 Y HN -0.125 8.080 8.280 0.161 0.171 0.527 235 V N 0.406 120.459 119.914 0.232 0.000 2.343 235 V HA -0.500 nan 4.120 nan 0.000 0.247 235 V C 1.340 177.507 176.094 0.121 0.000 1.051 235 V CA 4.902 67.293 62.300 0.152 0.000 1.036 235 V CB -0.886 30.986 31.823 0.081 0.000 0.654 235 V HN -0.627 7.593 8.190 0.152 0.062 0.451 236 S N -0.727 115.049 115.700 0.126 0.000 2.383 236 S HA -0.323 nan 4.470 nan 0.000 0.227 236 S C 1.359 176.046 174.600 0.145 0.000 1.026 236 S CA 3.294 61.553 58.200 0.098 0.000 0.981 236 S CB -0.135 63.117 63.200 0.087 0.000 0.818 236 S HN -0.027 8.356 8.310 0.122 0.000 0.472 237 W N 3.326 124.672 121.300 0.077 0.000 2.355 237 W HA -0.283 nan 4.660 nan 0.000 0.309 237 W C 1.317 177.854 176.519 0.030 0.000 1.206 237 W CA 3.083 60.482 57.345 0.089 0.000 1.284 237 W CB 0.125 29.723 29.460 0.230 0.000 1.145 237 W HN -0.415 8.023 8.180 0.431 0.000 0.502 238 I N -0.594 119.931 120.570 -0.075 0.000 2.127 238 I HA -0.777 nan 4.170 nan 0.000 0.241 238 I C 1.850 177.720 176.117 -0.412 0.000 1.075 238 I CA 4.576 65.640 61.300 -0.393 0.000 1.334 238 I CB -0.306 37.628 38.000 -0.110 0.000 1.040 238 I HN 0.414 8.798 8.210 0.290 0.000 0.405 239 K N -0.971 119.298 120.400 -0.218 0.000 2.063 239 K HA -0.438 nan 4.320 nan 0.000 0.208 239 K C 2.895 179.355 176.600 -0.233 0.000 1.048 239 K CA 3.767 59.931 56.287 -0.206 0.000 0.928 239 K CB -0.311 32.128 32.500 -0.102 0.000 0.713 239 K HN -0.187 7.999 8.250 -0.106 0.000 0.442 240 Q N -1.672 118.009 119.800 -0.199 0.000 2.119 240 Q HA -0.229 nan 4.340 nan 0.000 0.201 240 Q C 2.756 178.596 176.000 -0.267 0.000 0.972 240 Q CA 3.342 59.040 55.803 -0.175 0.000 0.847 240 Q CB -0.187 28.497 28.738 -0.090 0.000 0.903 240 Q HN 0.081 8.258 8.270 -0.154 0.000 0.433 241 T N 3.086 117.366 114.554 -0.457 0.000 2.777 241 T HA -0.210 nan 4.350 nan 0.000 0.266 241 T C 2.526 176.892 174.700 -0.557 0.000 1.040 241 T CA 4.578 66.367 62.100 -0.518 0.000 1.141 241 T CB -0.429 67.930 68.868 -0.849 0.000 0.868 241 T HN -0.224 7.684 8.240 -0.553 0.000 0.444 242 I N 1.626 121.729 120.570 -0.779 0.000 2.226 242 I HA -0.460 nan 4.170 nan 0.000 0.245 242 I C 1.640 177.547 176.117 -0.351 0.000 1.100 242 I CA 3.909 64.673 61.300 -0.894 0.000 1.374 242 I CB -0.423 37.026 38.000 -0.920 0.000 1.057 242 I HN 0.165 7.917 8.210 -0.762 0.000 0.413 243 A N -1.663 121.003 122.820 -0.257 0.000 2.070 243 A HA -0.171 nan 4.320 nan 0.000 0.220 243 A C 0.460 178.004 177.584 -0.067 0.000 1.159 243 A CA 2.546 54.507 52.037 -0.125 0.000 0.656 243 A CB -0.452 18.484 19.000 -0.106 0.000 0.800 243 A HN -0.198 7.771 8.150 -0.302 0.000 0.453 244 S N -5.672 109.985 115.700 -0.070 0.000 2.629 244 S HA 0.156 nan 4.470 nan 0.000 0.236 244 S C -0.173 174.448 174.600 0.035 0.000 1.010 244 S CA -0.443 57.748 58.200 -0.016 0.000 0.981 244 S CB 1.467 64.650 63.200 -0.027 0.000 0.919 244 S HN -0.456 7.645 8.310 -0.128 0.132 0.514 245 N N 0.000 118.754 118.700 0.091 0.000 1.763 245 N HA 0.000 nan 4.740 nan 0.000 0.220 245 N CA 0.000 53.174 53.050 0.207 0.000 0.885 245 N CB 0.000 38.671 38.487 0.306 0.000 1.341 245 N HN 0.000 8.423 8.380 0.072 0.000 0.667