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 1mtw_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ 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 0.000 176.098 176.117 -0.031 0.000 1.063 16 I CA 0.000 61.284 61.300 -0.026 0.000 1.566 16 I CB 0.000 37.956 38.000 -0.074 0.000 1.214 17 V N 4.001 123.911 119.914 -0.006 0.000 2.427 17 V HA 0.681 4.801 4.120 -0.001 0.000 0.286 17 V C 1.110 177.206 176.094 0.002 0.000 1.034 17 V CA 0.438 62.733 62.300 -0.008 0.000 0.893 17 V CB 1.290 33.113 31.823 0.001 0.000 0.982 17 V HN 1.138 nan 8.190 nan 0.000 0.452 18 G N 3.516 112.312 108.800 -0.006 0.000 2.160 18 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.251 18 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.251 18 G C 0.470 175.382 174.900 0.020 0.000 1.008 18 G CA 0.255 45.353 45.100 -0.004 0.000 0.724 18 G HN 1.297 nan 8.290 nan 0.000 0.514 19 G N -0.766 108.043 108.800 0.015 0.000 2.606 19 G HA2 0.871 4.830 3.960 -0.001 0.000 0.262 19 G HA3 0.871 4.830 3.960 -0.001 0.000 0.262 19 G C -0.355 174.599 174.900 0.090 0.000 1.394 19 G CA -0.410 44.707 45.100 0.028 0.000 1.044 19 G HN 1.316 nan 8.290 nan 0.000 0.553 20 Y N -3.139 117.142 120.300 -0.033 0.000 2.581 20 Y HA 0.672 5.222 4.550 -0.001 0.000 0.345 20 Y C -0.150 175.723 175.900 -0.045 0.000 1.036 20 Y CA -1.424 56.656 58.100 -0.033 0.000 1.042 20 Y CB 0.600 39.043 38.460 -0.027 0.000 1.289 20 Y HN 0.412 nan 8.280 nan 0.000 0.471 21 T N 1.895 116.480 114.554 0.051 0.000 2.817 21 T HA 0.061 4.410 4.350 -0.001 0.000 0.295 21 T C 0.882 175.577 174.700 -0.009 0.000 0.958 21 T CA -0.170 61.910 62.100 -0.033 0.000 1.157 21 T CB 0.201 69.084 68.868 0.025 0.000 0.898 21 T HN 0.931 nan 8.240 nan 0.000 0.536 22 c N 2.739 121.236 118.600 -0.173 0.000 2.413 22 c HA 0.325 4.895 4.570 -0.001 0.000 0.277 22 c C 1.697 175.795 174.090 0.013 0.000 1.228 22 c CA 0.538 56.797 56.329 -0.117 0.000 1.731 22 c CB -1.625 40.756 42.510 -0.214 0.000 2.042 22 c HN 1.246 nan 8.230 nan 0.000 0.468 23 G N -0.888 107.905 108.800 -0.013 0.000 2.885 23 G HA2 0.434 4.393 3.960 -0.001 0.000 0.685 23 G HA3 0.434 4.393 3.960 -0.001 0.000 0.685 23 G C -0.502 174.395 174.900 -0.005 0.000 1.216 23 G CA -0.472 44.635 45.100 0.012 0.000 0.790 23 G HN 1.076 nan 8.290 nan 0.000 0.631 24 A N 2.330 125.156 122.820 0.011 0.000 2.561 24 A HA 0.445 4.765 4.320 -0.001 0.000 0.251 24 A C 1.495 179.082 177.584 0.005 0.000 1.062 24 A CA 1.156 53.203 52.037 0.017 0.000 0.761 24 A CB -0.266 18.750 19.000 0.028 0.000 0.986 24 A HN 2.029 nan 8.150 nan 0.000 0.510 25 N N 1.221 119.919 118.700 -0.002 0.000 2.714 25 N HA -0.202 4.537 4.740 -0.001 0.000 0.250 25 N C 0.874 176.360 175.510 -0.040 0.000 1.117 25 N CA 1.599 54.638 53.050 -0.019 0.000 0.719 25 N CB -1.890 36.598 38.487 0.002 0.000 1.081 25 N HN 1.070 nan 8.380 nan 0.000 0.557 26 T N -4.152 110.369 114.554 -0.054 0.000 3.088 26 T HA 0.195 4.544 4.350 -0.001 0.000 0.259 26 T C 0.871 175.511 174.700 -0.099 0.000 1.122 26 T CA 0.444 62.517 62.100 -0.045 0.000 1.095 26 T CB 0.450 69.308 68.868 -0.016 0.000 0.930 26 T HN 0.047 nan 8.240 nan 0.000 0.508 27 V N 3.872 123.663 119.914 -0.206 0.000 2.320 27 V HA 0.288 4.408 4.120 -0.001 0.000 0.257 27 V C -1.537 174.244 176.094 -0.521 0.000 0.996 27 V CA -1.679 60.344 62.300 -0.461 0.000 0.928 27 V CB 1.139 32.676 31.823 -0.477 0.000 1.169 27 V HN 0.198 nan 8.190 nan 0.000 0.475 28 P HA -0.164 nan 4.420 nan 0.000 0.223 28 P C 0.975 178.217 177.300 -0.095 0.000 1.144 28 P CA 1.345 64.361 63.100 -0.141 0.000 0.783 28 P CB 0.069 31.762 31.700 -0.011 0.000 0.771 29 Y N -1.452 118.874 120.300 0.043 0.000 2.482 29 Y HA 0.387 4.937 4.550 -0.001 0.000 0.270 29 Y C 1.213 177.153 175.900 0.066 0.000 1.152 29 Y CA -1.119 57.013 58.100 0.053 0.000 1.292 29 Y CB -1.339 37.147 38.460 0.044 0.000 1.070 29 Y HN -0.143 nan 8.280 nan 0.000 0.528 30 Q N 2.807 122.482 119.800 -0.209 0.000 2.297 30 Q HA 0.379 4.719 4.340 -0.001 0.000 0.267 30 Q C -0.448 175.641 176.000 0.147 0.000 1.006 30 Q CA -0.337 55.452 55.803 -0.023 0.000 0.896 30 Q CB 1.196 29.824 28.738 -0.183 0.000 1.186 30 Q HN 0.363 nan 8.270 nan 0.000 0.392 31 V N 1.278 121.319 119.914 0.212 0.000 2.960 31 V HA 0.851 4.971 4.120 -0.001 0.000 0.315 31 V C -0.894 175.367 176.094 0.278 0.000 1.087 31 V CA -0.554 61.872 62.300 0.210 0.000 0.982 31 V CB 2.180 34.075 31.823 0.120 0.000 1.039 31 V HN 0.749 nan 8.190 nan 0.000 0.437 32 S N 3.916 119.694 115.700 0.131 0.000 2.478 32 S HA 0.685 5.155 4.470 -0.001 0.000 0.312 32 S C -0.759 173.749 174.600 -0.153 0.000 1.094 32 S CA -0.744 57.469 58.200 0.022 0.000 1.081 32 S CB 0.607 63.622 63.200 -0.308 0.000 1.007 32 S HN 0.821 nan 8.310 nan 0.000 0.475 33 L N 5.337 126.338 121.223 -0.369 0.000 2.276 33 L HA 0.522 4.862 4.340 -0.001 0.000 0.286 33 L C 0.673 177.204 176.870 -0.564 0.000 1.061 33 L CA -0.624 53.900 54.840 -0.527 0.000 0.807 33 L CB 0.915 42.457 42.059 -0.861 0.000 1.177 33 L HN 0.667 nan 8.230 nan 0.000 0.429 38 G N 0.570 109.159 108.800 -0.351 0.000 2.232 38 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.226 38 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.226 38 G C -0.200 174.697 174.900 -0.006 0.000 0.996 38 G CA 0.621 45.638 45.100 -0.139 0.000 0.626 38 G HN 1.936 nan 8.290 nan 0.000 0.509 39 Y N -2.107 118.170 120.300 -0.038 0.000 2.677 39 Y HA 0.709 5.258 4.550 -0.001 0.000 0.334 39 Y C -0.403 175.521 175.900 0.040 0.000 1.196 39 Y CA -1.338 56.748 58.100 -0.024 0.000 1.059 39 Y CB 0.140 38.583 38.460 -0.029 0.000 1.315 39 Y HN 0.452 nan 8.280 nan 0.000 0.455 40 H N 2.157 121.252 119.070 0.042 0.000 2.803 40 H HA 0.321 4.876 4.556 -0.001 0.000 0.330 40 H C -0.120 175.308 175.328 0.165 0.000 1.057 40 H CA 0.357 56.369 56.048 -0.060 0.000 1.458 40 H CB 0.587 30.239 29.762 -0.184 0.000 1.470 40 H HN 0.674 nan 8.280 nan 0.000 0.560 41 F N 1.095 120.692 119.950 -0.588 0.000 2.880 41 F HA 0.445 4.971 4.527 -0.001 0.000 0.346 41 F C -0.594 174.988 175.800 -0.364 0.000 1.054 41 F CA -0.744 57.077 58.000 -0.298 0.000 1.151 41 F CB -0.019 38.923 39.000 -0.097 0.000 1.066 41 F HN 0.488 nan 8.300 nan 0.000 0.566 42 c N 0.426 118.296 118.600 -1.217 0.000 3.312 42 c HA 0.753 5.322 4.570 -0.001 0.000 0.332 42 c C 0.556 174.389 174.090 -0.428 0.000 1.340 42 c CA -0.534 55.406 56.329 -0.649 0.000 1.265 42 c CB 1.177 43.321 42.510 -0.611 0.000 1.563 42 c HN 0.712 nan 8.230 nan 0.000 0.471 43 G N -0.148 108.618 108.800 -0.056 0.000 2.613 43 G HA2 0.852 4.812 3.960 -0.001 0.000 0.303 43 G HA3 0.852 4.812 3.960 -0.001 0.000 0.303 43 G C -0.327 174.592 174.900 0.032 0.000 1.312 43 G CA 0.143 45.321 45.100 0.129 0.000 1.036 43 G HN 1.494 nan 8.290 nan 0.000 0.513 44 G N -1.809 107.051 108.800 0.100 0.000 2.506 44 G HA2 0.524 4.483 3.960 -0.001 0.000 0.292 44 G HA3 0.524 4.483 3.960 -0.001 0.000 0.292 44 G C -1.368 173.619 174.900 0.144 0.000 1.425 44 G CA -0.312 44.839 45.100 0.085 0.000 0.788 44 G HN 0.894 nan 8.290 nan 0.000 0.490 45 S N -0.618 115.172 115.700 0.149 0.000 2.532 45 S HA 0.539 5.009 4.470 -0.001 0.000 0.299 45 S C -0.781 173.923 174.600 0.173 0.000 1.105 45 S CA -0.523 57.799 58.200 0.203 0.000 1.018 45 S CB 1.771 65.078 63.200 0.178 0.000 1.021 45 S HN 0.749 nan 8.310 nan 0.000 0.483 46 L N 4.717 126.060 121.223 0.200 0.000 2.315 46 L HA 0.419 4.758 4.340 -0.001 0.000 0.283 46 L C 0.678 177.634 176.870 0.144 0.000 1.089 46 L CA 0.170 55.109 54.840 0.165 0.000 0.833 46 L CB 0.061 42.215 42.059 0.159 0.000 1.170 46 L HN 0.821 nan 8.230 nan 0.000 0.442 47 I N 1.169 121.820 120.570 0.134 0.000 3.854 47 I HA 0.384 4.554 4.170 -0.001 0.000 0.312 47 I C 0.012 176.186 176.117 0.095 0.000 1.273 47 I CA -0.052 61.305 61.300 0.094 0.000 1.298 47 I CB -0.091 37.950 38.000 0.069 0.000 1.071 47 I HN 0.704 nan 8.210 nan 0.000 0.428 48 N N -0.327 118.455 118.700 0.136 0.000 3.261 48 N HA 0.087 4.827 4.740 -0.001 0.000 0.248 48 N C 0.373 175.964 175.510 0.135 0.000 1.498 48 N CA -0.084 53.043 53.050 0.129 0.000 0.884 48 N CB 0.534 39.101 38.487 0.133 0.000 1.428 48 N HN -0.091 nan 8.380 nan 0.000 0.517 49 S N -1.466 114.300 115.700 0.109 0.000 2.469 49 S HA -0.140 4.329 4.470 -0.001 0.000 0.238 49 S C 0.636 175.266 174.600 0.050 0.000 0.998 49 S CA 1.155 59.400 58.200 0.075 0.000 0.957 49 S CB -0.531 62.702 63.200 0.054 0.000 0.764 49 S HN 0.641 nan 8.310 nan 0.000 0.514 50 Q N -1.260 118.586 119.800 0.076 0.000 2.140 50 Q HA 0.303 4.642 4.340 -0.001 0.000 0.227 50 Q C -1.198 174.624 176.000 -0.296 0.000 0.798 50 Q CA -0.283 55.456 55.803 -0.105 0.000 0.987 50 Q CB 0.649 29.297 28.738 -0.152 0.000 1.161 50 Q HN 0.607 nan 8.270 nan 0.000 0.480 51 W N 0.367 121.670 121.300 0.005 0.000 2.819 51 W HA 0.595 5.254 4.660 -0.001 0.000 0.337 51 W C -0.815 175.713 176.519 0.015 0.000 1.077 51 W CA -0.683 56.662 57.345 0.000 0.000 1.226 51 W CB 1.494 30.942 29.460 -0.021 0.000 1.419 51 W HN -0.352 nan 8.180 nan 0.000 0.502 52 V N 3.140 123.214 119.914 0.267 0.000 2.656 52 V HA 0.570 4.690 4.120 -0.001 0.000 0.307 52 V C -0.703 175.505 176.094 0.189 0.000 1.051 52 V CA -1.130 61.278 62.300 0.179 0.000 0.893 52 V CB 1.861 33.745 31.823 0.103 0.000 0.999 52 V HN 0.286 nan 8.190 nan 0.000 0.426 53 V N 3.270 123.273 119.914 0.148 0.000 2.435 53 V HA 0.785 4.905 4.120 -0.001 0.000 0.290 53 V C 0.099 176.251 176.094 0.096 0.000 1.030 53 V CA 0.031 62.410 62.300 0.130 0.000 0.881 53 V CB 1.620 33.513 31.823 0.116 0.000 0.983 53 V HN 0.954 nan 8.190 nan 0.000 0.445 54 S N 2.724 118.469 115.700 0.074 0.000 2.819 54 S HA 0.871 5.340 4.470 -0.001 0.000 0.299 54 S C -0.587 174.003 174.600 -0.016 0.000 1.192 54 S CA 0.068 58.281 58.200 0.021 0.000 0.847 54 S CB 1.765 64.958 63.200 -0.011 0.000 1.224 54 S HN 1.160 nan 8.310 nan 0.000 0.537 55 A N 0.731 123.498 122.820 -0.088 0.000 2.327 55 A HA 0.717 5.036 4.320 -0.001 0.000 0.283 55 A C 1.248 178.712 177.584 -0.200 0.000 1.127 55 A CA 0.200 52.150 52.037 -0.145 0.000 0.810 55 A CB 0.230 19.091 19.000 -0.232 0.000 1.066 55 A HN 1.375 nan 8.150 nan 0.000 0.492 56 A N 1.141 123.788 122.820 -0.289 0.000 1.978 56 A HA -0.175 4.145 4.320 -0.001 0.000 0.220 56 A C 1.765 179.147 177.584 -0.337 0.000 1.170 56 A CA 1.800 53.539 52.037 -0.495 0.000 0.636 56 A CB -1.012 17.219 19.000 -1.281 0.000 0.810 56 A HN 1.102 nan 8.150 nan 0.000 0.448 57 H N -2.141 116.815 119.070 -0.190 0.000 2.561 57 H HA -0.025 4.530 4.556 -0.001 0.000 0.278 57 H C 1.288 176.688 175.328 0.120 0.000 1.014 57 H CA 1.260 57.348 56.048 0.067 0.000 1.211 57 H CB -0.532 29.324 29.762 0.157 0.000 1.365 57 H HN 0.409 nan 8.280 nan 0.000 0.594 58 c N 0.965 119.475 118.600 -0.149 0.000 2.697 58 c HA 0.069 4.639 4.570 -0.001 0.000 0.267 58 c C 0.829 175.026 174.090 0.178 0.000 1.278 58 c CA -0.695 55.650 56.329 0.026 0.000 1.708 58 c CB -2.020 40.432 42.510 -0.097 0.000 1.860 58 c HN 0.589 nan 8.230 nan 0.000 0.589 59 Y N 3.166 123.486 120.300 0.033 0.000 2.810 59 Y HA 0.261 4.811 4.550 -0.000 0.000 0.332 59 Y C 0.328 176.238 175.900 0.017 0.000 1.243 59 Y CA 0.947 59.068 58.100 0.035 0.000 1.537 59 Y CB 0.035 38.498 38.460 0.004 0.000 1.265 59 Y HN 0.237 nan 8.280 nan 0.000 0.572 60 K N 2.986 122.742 120.400 -1.073 0.000 2.607 60 K HA 0.380 4.700 4.320 -0.001 0.000 0.287 60 K C -1.286 174.842 176.600 -0.787 0.000 0.996 60 K CA -0.760 54.972 56.287 -0.924 0.000 0.876 60 K CB 1.848 33.946 32.500 -0.671 0.000 1.496 60 K HN 0.686 nan 8.250 nan 0.000 0.415 61 S N -0.715 114.679 115.700 -0.510 0.000 2.654 61 S HA 0.623 5.092 4.470 -0.001 0.000 0.283 61 S C 0.592 175.068 174.600 -0.207 0.000 1.180 61 S CA 0.027 58.074 58.200 -0.255 0.000 1.021 61 S CB 1.404 64.523 63.200 -0.134 0.000 1.018 61 S HN 0.968 nan 8.310 nan 0.000 0.532 62 G N 0.848 109.571 108.800 -0.129 0.000 2.324 62 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.292 62 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.292 62 G C -0.292 174.532 174.900 -0.125 0.000 1.079 62 G CA -0.075 44.955 45.100 -0.116 0.000 1.026 62 G HN 0.768 nan 8.290 nan 0.000 0.506 63 I N -0.072 120.446 120.570 -0.086 0.000 2.353 63 I HA 0.355 4.524 4.170 -0.001 0.000 0.293 63 I C 0.552 176.643 176.117 -0.043 0.000 0.992 63 I CA -0.438 60.844 61.300 -0.030 0.000 1.268 63 I CB 1.725 39.744 38.000 0.032 0.000 1.387 63 I HN 0.313 nan 8.210 nan 0.000 0.478 64 Q N 5.656 125.421 119.800 -0.058 0.000 2.322 64 Q HA 0.463 4.802 4.340 -0.001 0.000 0.265 64 Q C -1.530 174.416 176.000 -0.090 0.000 0.985 64 Q CA -0.717 55.038 55.803 -0.080 0.000 0.849 64 Q CB 2.153 30.814 28.738 -0.127 0.000 1.274 64 Q HN 0.481 nan 8.270 nan 0.000 0.449 65 V N 4.897 124.780 119.914 -0.052 0.000 2.432 65 V HA 0.397 4.516 4.120 -0.001 0.000 0.275 65 V C -0.089 176.011 176.094 0.009 0.000 1.043 65 V CA -0.335 61.944 62.300 -0.035 0.000 0.925 65 V CB 1.143 32.961 31.823 -0.009 0.000 0.985 65 V HN 0.714 nan 8.190 nan 0.000 0.466 66 R N 5.368 125.864 120.500 -0.007 0.000 2.288 66 R HA 0.632 4.971 4.340 -0.001 0.000 0.326 66 R C -0.943 175.439 176.300 0.136 0.000 0.959 66 R CA -0.468 55.691 56.100 0.099 0.000 0.834 66 R CB 1.247 31.487 30.300 -0.101 0.000 1.157 66 R HN 0.589 nan 8.270 nan 0.000 0.470 70 E N 0.324 120.626 120.200 0.170 0.000 2.277 70 E HA 0.423 4.772 4.350 -0.001 0.000 0.274 70 E C 0.028 176.819 176.600 0.318 0.000 1.022 70 E CA -0.268 56.257 56.400 0.208 0.000 0.853 70 E CB 2.659 32.442 29.700 0.138 0.000 1.086 70 E HN 0.204 nan 8.360 nan 0.000 0.397 71 D N 0.725 121.285 120.400 0.266 0.000 3.163 71 D HA -0.053 4.586 4.640 -0.001 0.000 0.228 71 D C -0.190 176.325 176.300 0.358 0.000 1.521 71 D CA -0.058 54.116 54.000 0.289 0.000 1.334 71 D CB 0.320 41.205 40.800 0.140 0.000 1.126 71 D HN 0.239 nan 8.370 nan 0.000 0.304 72 N N 1.220 120.032 118.700 0.188 0.000 2.414 72 N HA 0.102 4.842 4.740 -0.001 0.000 0.256 72 N C 1.147 176.672 175.510 0.026 0.000 1.029 72 N CA -0.120 53.009 53.050 0.132 0.000 0.948 72 N CB 0.801 39.338 38.487 0.084 0.000 1.102 72 N HN 0.428 nan 8.380 nan 0.000 0.496 73 I N 0.309 120.807 120.570 -0.120 0.000 3.176 73 I HA 0.063 4.232 4.170 -0.001 0.000 0.275 73 I C 0.431 176.464 176.117 -0.140 0.000 1.298 73 I CA 0.516 61.649 61.300 -0.278 0.000 1.445 73 I CB -0.065 37.534 38.000 -0.668 0.000 1.075 73 I HN 0.209 nan 8.210 nan 0.000 0.482 74 N N 0.744 119.408 118.700 -0.060 0.000 2.205 74 N HA 0.253 4.993 4.740 -0.001 0.000 0.201 74 N C -0.306 175.208 175.510 0.008 0.000 1.128 74 N CA 0.281 53.317 53.050 -0.024 0.000 0.867 74 N CB 1.760 40.240 38.487 -0.011 0.000 0.996 74 N HN 0.171 nan 8.380 nan 0.000 0.503 75 V N 1.258 121.185 119.914 0.022 0.000 2.588 75 V HA 0.323 4.442 4.120 -0.001 0.000 0.304 75 V C 0.019 176.143 176.094 0.051 0.000 1.042 75 V CA -0.877 61.444 62.300 0.035 0.000 0.877 75 V CB 2.701 34.543 31.823 0.033 0.000 0.996 75 V HN -0.286 nan 8.190 nan 0.000 0.425 76 V N 4.527 124.472 119.914 0.052 0.000 2.415 76 V HA 0.173 4.293 4.120 -0.001 0.000 0.267 76 V C 1.030 177.136 176.094 0.019 0.000 1.042 76 V CA 0.279 62.606 62.300 0.046 0.000 1.000 76 V CB 0.610 32.453 31.823 0.034 0.000 1.015 76 V HN 1.020 nan 8.190 nan 0.000 0.478 77 E N 3.545 123.755 120.200 0.017 0.000 2.476 77 E HA 0.265 4.615 4.350 -0.001 0.000 0.199 77 E C 1.640 178.236 176.600 -0.007 0.000 1.021 77 E CA 0.626 57.032 56.400 0.011 0.000 0.907 77 E CB 0.717 30.433 29.700 0.027 0.000 0.974 77 E HN 1.025 nan 8.360 nan 0.000 0.489 78 G N 1.609 110.391 108.800 -0.030 0.000 2.253 78 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.209 78 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.209 78 G C 0.678 175.544 174.900 -0.056 0.000 0.997 78 G CA -0.084 44.988 45.100 -0.046 0.000 0.640 78 G HN 0.161 nan 8.290 nan 0.000 0.496 79 N N 1.170 119.844 118.700 -0.044 0.000 2.214 79 N HA 0.220 4.959 4.740 -0.001 0.000 0.214 79 N C 0.034 175.510 175.510 -0.056 0.000 1.132 79 N CA 0.247 53.273 53.050 -0.039 0.000 0.856 79 N CB 0.737 39.218 38.487 -0.009 0.000 1.020 79 N HN 0.569 nan 8.380 nan 0.000 0.509 80 E N 0.893 121.024 120.200 -0.116 0.000 2.349 80 E HA 0.255 4.605 4.350 -0.001 0.000 0.265 80 E C -0.186 176.249 176.600 -0.275 0.000 1.064 80 E CA 0.110 56.406 56.400 -0.174 0.000 0.886 80 E CB 0.987 30.503 29.700 -0.306 0.000 1.036 80 E HN 0.030 nan 8.360 nan 0.000 0.413 81 Q N 1.522 121.218 119.800 -0.172 0.000 2.294 81 Q HA 0.327 4.666 4.340 -0.001 0.000 0.264 81 Q C -1.364 174.689 176.000 0.089 0.000 0.992 81 Q CA -0.538 55.192 55.803 -0.121 0.000 0.747 81 Q CB 1.091 29.812 28.738 -0.027 0.000 1.262 81 Q HN 0.365 nan 8.270 nan 0.000 0.452 82 F N 3.545 123.479 119.950 -0.026 0.000 2.361 82 F HA 0.520 5.046 4.527 -0.001 0.000 0.364 82 F C 0.088 175.867 175.800 -0.035 0.000 1.120 82 F CA -1.150 56.829 58.000 -0.035 0.000 1.102 82 F CB 0.516 39.493 39.000 -0.038 0.000 1.183 82 F HN 0.326 nan 8.300 nan 0.000 0.476 83 I N 2.163 122.820 120.570 0.145 0.000 2.466 83 I HA 0.283 4.453 4.170 -0.001 0.000 0.289 83 I C -0.041 176.083 176.117 0.012 0.000 1.026 83 I CA -0.591 60.741 61.300 0.053 0.000 1.078 83 I CB 2.021 40.033 38.000 0.021 0.000 1.249 83 I HN 0.328 nan 8.210 nan 0.000 0.429 84 S N 3.798 119.494 115.700 -0.006 0.000 2.580 84 S HA 0.497 4.967 4.470 -0.001 0.000 0.274 84 S C 0.291 174.861 174.600 -0.051 0.000 1.329 84 S CA -0.665 57.517 58.200 -0.030 0.000 1.036 84 S CB 1.310 64.493 63.200 -0.029 0.000 0.919 84 S HN 0.695 nan 8.310 nan 0.000 0.515 85 A N 1.779 124.566 122.820 -0.055 0.000 2.363 85 A HA 0.452 4.771 4.320 -0.001 0.000 0.270 85 A C 1.166 178.706 177.584 -0.074 0.000 1.121 85 A CA -0.372 51.621 52.037 -0.073 0.000 0.800 85 A CB 0.212 19.182 19.000 -0.050 0.000 1.052 85 A HN 0.890 nan 8.150 nan 0.000 0.493 86 S N 1.166 116.802 115.700 -0.108 0.000 2.492 86 S HA 0.213 4.683 4.470 -0.001 0.000 0.218 86 S C 0.489 175.049 174.600 -0.067 0.000 1.016 86 S CA 0.549 58.695 58.200 -0.089 0.000 0.916 86 S CB -0.038 63.094 63.200 -0.114 0.000 0.791 86 S HN 0.805 nan 8.310 nan 0.000 0.513 87 K N 0.363 120.714 120.400 -0.083 0.000 2.557 87 K HA 0.494 4.813 4.320 -0.001 0.000 0.261 87 K C -1.919 174.693 176.600 0.020 0.000 0.932 87 K CA -0.335 55.940 56.287 -0.021 0.000 0.829 87 K CB 1.914 34.401 32.500 -0.023 0.000 1.358 87 K HN 0.093 nan 8.250 nan 0.000 0.430 88 S N 3.209 118.971 115.700 0.103 0.000 2.500 88 S HA 0.599 5.069 4.470 -0.001 0.000 0.301 88 S C -0.763 173.949 174.600 0.185 0.000 1.092 88 S CA -0.697 57.605 58.200 0.170 0.000 1.030 88 S CB 0.878 64.227 63.200 0.248 0.000 1.031 88 S HN 0.475 nan 8.310 nan 0.000 0.483 89 I N 2.734 123.438 120.570 0.222 0.000 2.448 89 I HA 0.310 4.480 4.170 -0.001 0.000 0.281 89 I C -0.636 175.643 176.117 0.270 0.000 1.027 89 I CA -0.717 60.720 61.300 0.229 0.000 1.111 89 I CB 1.528 39.684 38.000 0.259 0.000 1.236 89 I HN 0.256 nan 8.210 nan 0.000 0.452 90 V N 5.190 125.189 119.914 0.142 0.000 2.649 90 V HA 0.079 4.199 4.120 -0.001 0.000 0.292 90 V C 0.739 176.910 176.094 0.128 0.000 1.055 90 V CA -0.371 61.977 62.300 0.079 0.000 1.023 90 V CB 0.964 32.736 31.823 -0.085 0.000 0.992 90 V HN 0.616 nan 8.190 nan 0.000 0.480 91 H N 7.927 126.945 119.070 -0.087 0.000 3.094 91 H HA 0.000 4.556 4.556 -0.002 0.000 0.320 91 H C -1.345 173.889 175.328 -0.157 0.000 1.000 91 H CA -0.782 55.025 56.048 -0.402 0.000 1.413 91 H CB 1.498 30.874 29.762 -0.642 0.000 1.405 91 H HN 0.436 nan 8.280 nan 0.000 0.586 92 P HA -0.119 nan 4.420 nan 0.000 0.217 92 P C 0.613 177.876 177.300 -0.062 0.000 1.148 92 P CA 1.085 64.044 63.100 -0.235 0.000 0.828 92 P CB 0.347 31.881 31.700 -0.276 0.000 0.783 93 S N -1.832 113.919 115.700 0.085 0.000 2.574 93 S HA 0.097 4.566 4.470 -0.001 0.000 0.242 93 S C 0.207 174.925 174.600 0.196 0.000 0.982 93 S CA -0.636 57.665 58.200 0.168 0.000 0.977 93 S CB -0.885 62.420 63.200 0.174 0.000 0.814 93 S HN 0.109 nan 8.310 nan 0.000 0.464 94 Y N 3.817 124.167 120.300 0.083 0.000 2.620 94 Y HA 0.215 4.765 4.550 0.001 0.000 0.330 94 Y C 0.150 176.049 175.900 -0.001 0.000 1.186 94 Y CA -0.415 57.697 58.100 0.020 0.000 1.467 94 Y CB 0.221 38.687 38.460 0.010 0.000 1.262 94 Y HN 0.093 nan 8.280 nan 0.000 0.550 95 N N 3.772 122.113 118.700 -0.598 0.000 2.518 95 N HA 0.065 4.804 4.740 -0.001 0.000 0.254 95 N C 0.285 175.241 175.510 -0.924 0.000 0.979 95 N CA 0.315 53.015 53.050 -0.583 0.000 0.930 95 N CB 1.376 39.697 38.487 -0.278 0.000 1.152 95 N HN 0.796 nan 8.380 nan 0.000 0.505 96 S N 2.853 117.991 115.700 -0.937 0.000 2.447 96 S HA -0.068 4.401 4.470 -0.001 0.000 0.233 96 S C 1.092 175.504 174.600 -0.312 0.000 1.006 96 S CA 0.787 58.621 58.200 -0.610 0.000 0.957 96 S CB -0.227 62.829 63.200 -0.240 0.000 0.773 96 S HN 0.661 nan 8.310 nan 0.000 0.507 97 N N 1.175 119.703 118.700 -0.288 0.000 2.250 97 N HA -0.026 4.714 4.740 -0.001 0.000 0.181 97 N C 1.696 177.046 175.510 -0.267 0.000 1.017 97 N CA 1.485 54.400 53.050 -0.225 0.000 0.866 97 N CB -0.105 38.277 38.487 -0.175 0.000 0.985 97 N HN 0.738 nan 8.380 nan 0.000 0.429 98 T N -1.874 112.515 114.554 -0.275 0.000 3.014 98 T HA 0.273 4.622 4.350 -0.001 0.000 0.250 98 T C 0.900 175.407 174.700 -0.322 0.000 1.060 98 T CA -0.177 61.750 62.100 -0.289 0.000 1.040 98 T CB 0.194 68.951 68.868 -0.185 0.000 0.971 98 T HN 0.133 nan 8.240 nan 0.000 0.497 99 L N -0.016 121.051 121.223 -0.260 0.000 4.560 99 L HA -0.160 4.180 4.340 -0.001 0.000 0.415 99 L C 0.081 176.986 176.870 0.059 0.000 1.123 99 L CA 0.142 54.934 54.840 -0.080 0.000 0.991 99 L CB -2.331 39.618 42.059 -0.182 0.000 2.127 99 L HN 0.393 nan 8.230 nan 0.000 0.765 100 N N 1.716 120.408 118.700 -0.013 0.000 2.492 100 N HA 0.168 4.907 4.740 -0.001 0.000 0.262 100 N C 0.581 176.155 175.510 0.107 0.000 1.202 100 N CA 1.092 54.175 53.050 0.054 0.000 0.926 100 N CB 0.208 38.701 38.487 0.009 0.000 1.078 100 N HN 0.287 nan 8.380 nan 0.000 0.454 101 N N 0.462 119.226 118.700 0.106 0.000 2.780 101 N HA -0.212 4.528 4.740 -0.001 0.000 0.247 101 N C -1.570 173.935 175.510 -0.008 0.000 1.076 101 N CA 0.414 53.439 53.050 -0.042 0.000 0.688 101 N CB -0.967 37.453 38.487 -0.113 0.000 0.957 101 N HN 0.586 nan 8.380 nan 0.000 0.551 102 D N 1.308 121.742 120.400 0.057 0.000 2.551 102 D HA 0.380 5.019 4.640 -0.001 0.000 0.223 102 D C -0.406 175.799 176.300 -0.157 0.000 1.144 102 D CA 0.209 54.237 54.000 0.047 0.000 1.025 102 D CB 0.025 40.955 40.800 0.217 0.000 1.085 102 D HN 0.475 nan 8.370 nan 0.000 0.506 103 I N 1.931 122.333 120.570 -0.280 0.000 2.827 103 I HA 0.437 4.606 4.170 -0.001 0.000 0.298 103 I C -1.836 174.240 176.117 -0.070 0.000 1.235 103 I CA -0.886 60.280 61.300 -0.223 0.000 1.021 103 I CB 1.806 39.533 38.000 -0.455 0.000 1.259 103 I HN 0.161 nan 8.210 nan 0.000 0.427 104 M N 7.550 127.198 119.600 0.081 0.000 2.465 104 M HA 0.529 5.009 4.480 -0.001 0.000 0.284 104 M C -2.335 174.114 176.300 0.248 0.000 1.212 104 M CA -0.619 54.801 55.300 0.199 0.000 0.910 104 M CB 2.272 34.923 32.600 0.086 0.000 1.725 104 M HN 0.525 nan 8.290 nan 0.000 0.477 105 L N 4.673 126.077 121.223 0.302 0.000 2.325 105 L HA 0.667 5.007 4.340 -0.001 0.000 0.278 105 L C -1.056 176.003 176.870 0.316 0.000 1.023 105 L CA -0.782 54.228 54.840 0.285 0.000 0.811 105 L CB 2.112 44.277 42.059 0.175 0.000 1.249 105 L HN 0.681 nan 8.230 nan 0.000 0.431 106 I N 2.824 123.569 120.570 0.292 0.000 2.466 106 I HA 0.326 4.495 4.170 -0.001 0.000 0.289 106 I C -0.401 175.654 176.117 -0.103 0.000 1.026 106 I CA -0.594 60.773 61.300 0.112 0.000 1.078 106 I CB 2.133 40.172 38.000 0.065 0.000 1.249 106 I HN 0.500 nan 8.210 nan 0.000 0.429 107 K N 6.942 127.081 120.400 -0.435 0.000 2.183 107 K HA 0.575 4.894 4.320 -0.001 0.000 0.274 107 K C -0.899 175.413 176.600 -0.480 0.000 1.009 107 K CA -0.591 55.124 56.287 -0.954 0.000 0.888 107 K CB 1.118 32.815 32.500 -1.338 0.000 1.078 107 K HN 0.548 nan 8.250 nan 0.000 0.459 108 L N 4.319 125.287 121.223 -0.424 0.000 2.395 108 L HA 0.164 4.504 4.340 -0.001 0.000 0.269 108 L C 1.623 178.371 176.870 -0.203 0.000 1.133 108 L CA -0.158 54.546 54.840 -0.227 0.000 0.812 108 L CB 0.840 42.806 42.059 -0.154 0.000 1.125 108 L HN 0.750 nan 8.230 nan 0.000 0.452 109 K N 0.753 121.077 120.400 -0.128 0.000 2.097 109 K HA -0.086 4.234 4.320 -0.001 0.000 0.206 109 K C 0.464 177.015 176.600 -0.083 0.000 1.049 109 K CA 1.102 57.330 56.287 -0.097 0.000 0.933 109 K CB 0.223 32.686 32.500 -0.063 0.000 0.717 109 K HN 0.788 nan 8.250 nan 0.000 0.442 110 S N -1.184 114.473 115.700 -0.071 0.000 2.570 110 S HA 0.660 5.129 4.470 -0.001 0.000 0.286 110 S C -0.726 173.843 174.600 -0.053 0.000 1.099 110 S CA -1.141 57.028 58.200 -0.052 0.000 0.913 110 S CB 2.028 65.209 63.200 -0.032 0.000 1.085 110 S HN 0.169 nan 8.310 nan 0.000 0.480 111 A N 1.264 124.061 122.820 -0.038 0.000 2.425 111 A HA 0.696 5.016 4.320 -0.001 0.000 0.249 111 A C 0.712 178.290 177.584 -0.010 0.000 1.084 111 A CA -0.118 51.905 52.037 -0.023 0.000 0.781 111 A CB -0.470 18.527 19.000 -0.006 0.000 1.019 111 A HN 1.609 nan 8.150 nan 0.000 0.490 112 A N 1.846 124.667 122.820 0.002 0.000 2.351 112 A HA 0.528 4.848 4.320 -0.001 0.000 0.257 112 A C 0.587 178.178 177.584 0.013 0.000 1.087 112 A CA -0.185 51.859 52.037 0.011 0.000 0.798 112 A CB 0.053 19.069 19.000 0.027 0.000 1.033 112 A HN 0.921 nan 8.150 nan 0.000 0.488 113 S N 1.749 117.454 115.700 0.008 0.000 2.411 113 S HA 0.343 4.812 4.470 -0.001 0.000 0.304 113 S C -0.035 174.574 174.600 0.015 0.000 1.098 113 S CA -0.261 57.944 58.200 0.007 0.000 1.068 113 S CB -0.338 62.860 63.200 -0.003 0.000 1.032 113 S HN 0.488 nan 8.310 nan 0.000 0.511 114 L N 4.702 125.939 121.223 0.023 0.000 2.416 114 L HA 0.317 4.657 4.340 -0.001 0.000 0.272 114 L C 0.537 177.422 176.870 0.024 0.000 1.161 114 L CA -0.242 54.617 54.840 0.031 0.000 0.845 114 L CB -0.004 42.078 42.059 0.038 0.000 1.119 114 L HN 0.699 nan 8.230 nan 0.000 0.464 115 N N -0.433 118.282 118.700 0.026 0.000 3.522 115 N HA 0.222 4.962 4.740 -0.001 0.000 0.328 115 N C -0.015 175.510 175.510 0.025 0.000 1.623 115 N CA -0.669 52.394 53.050 0.020 0.000 0.812 115 N CB 0.513 39.007 38.487 0.012 0.000 2.008 115 N HN 0.177 nan 8.380 nan 0.000 0.601 116 S N -0.960 114.752 115.700 0.020 0.000 2.453 116 S HA 0.063 4.533 4.470 -0.001 0.000 0.231 116 S C 1.269 175.882 174.600 0.021 0.000 1.005 116 S CA 0.617 58.831 58.200 0.022 0.000 0.949 116 S CB -0.344 62.866 63.200 0.017 0.000 0.774 116 S HN 0.400 nan 8.310 nan 0.000 0.510 117 R N 0.235 120.745 120.500 0.017 0.000 2.265 117 R HA 0.222 4.562 4.340 -0.001 0.000 0.194 117 R C -0.467 175.844 176.300 0.018 0.000 0.931 117 R CA 0.332 56.440 56.100 0.013 0.000 1.032 117 R CB 0.474 30.780 30.300 0.010 0.000 0.980 117 R HN 0.135 nan 8.270 nan 0.000 0.497 118 V N 1.333 121.264 119.914 0.028 0.000 2.409 118 V HA 0.629 4.749 4.120 -0.001 0.000 0.290 118 V C -0.680 175.448 176.094 0.057 0.000 1.017 118 V CA -0.717 61.607 62.300 0.041 0.000 0.841 118 V CB 1.357 33.203 31.823 0.037 0.000 1.003 118 V HN 0.208 nan 8.190 nan 0.000 0.426 119 A N 3.539 126.409 122.820 0.084 0.000 2.572 119 A HA 0.898 5.217 4.320 -0.001 0.000 0.295 119 A C -0.110 177.569 177.584 0.158 0.000 1.072 119 A CA -0.409 51.691 52.037 0.106 0.000 0.691 119 A CB 1.974 21.036 19.000 0.103 0.000 1.291 119 A HN 0.931 nan 8.150 nan 0.000 0.404 120 S N 0.331 116.108 115.700 0.128 0.000 2.603 120 S HA 0.641 5.110 4.470 -0.001 0.000 0.268 120 S C -0.124 174.537 174.600 0.102 0.000 1.317 120 S CA -0.258 58.018 58.200 0.126 0.000 1.012 120 S CB 0.886 64.138 63.200 0.087 0.000 0.926 120 S HN 1.319 nan 8.310 nan 0.000 0.539 121 I N 1.061 121.648 120.570 0.029 0.000 2.493 121 I HA 0.457 4.627 4.170 -0.001 0.000 0.298 121 I C -0.145 175.918 176.117 -0.091 0.000 0.998 121 I CA -0.241 60.975 61.300 -0.141 0.000 1.137 121 I CB 1.871 39.553 38.000 -0.529 0.000 1.310 121 I HN 0.776 nan 8.210 nan 0.000 0.445 122 S N 6.655 122.302 115.700 -0.089 0.000 2.564 122 S HA 0.447 4.916 4.470 -0.001 0.000 0.278 122 S C -0.075 174.492 174.600 -0.055 0.000 1.333 122 S CA -0.508 57.660 58.200 -0.053 0.000 1.048 122 S CB 0.321 63.496 63.200 -0.041 0.000 0.900 122 S HN 0.476 nan 8.310 nan 0.000 0.505 123 L N 4.571 125.777 121.223 -0.028 0.000 2.418 123 L HA 0.355 4.694 4.340 -0.001 0.000 0.265 123 L C -1.720 175.142 176.870 -0.014 0.000 1.143 123 L CA -1.888 52.945 54.840 -0.012 0.000 0.809 123 L CB 0.291 42.352 42.059 0.002 0.000 1.124 123 L HN 0.399 nan 8.230 nan 0.000 0.456 124 P HA 0.138 nan 4.420 nan 0.000 0.274 124 P C -0.690 176.605 177.300 -0.007 0.000 1.231 124 P CA -0.351 62.741 63.100 -0.013 0.000 0.790 124 P CB 0.995 32.688 31.700 -0.012 0.000 0.951 128 c N 2.087 120.658 118.600 -0.049 0.000 2.657 128 c HA 0.811 5.381 4.570 -0.001 0.000 0.404 128 c C 1.452 175.478 174.090 -0.106 0.000 1.291 128 c CA 0.268 56.551 56.329 -0.076 0.000 2.218 128 c CB -0.177 42.291 42.510 -0.071 0.000 2.687 128 c HN 1.113 nan 8.230 nan 0.000 0.634 129 A N 2.632 125.351 122.820 -0.167 0.000 2.302 129 A HA 0.679 4.999 4.320 -0.001 0.000 0.285 129 A C 0.363 177.828 177.584 -0.199 0.000 1.105 129 A CA -0.153 51.773 52.037 -0.185 0.000 0.816 129 A CB 0.397 19.252 19.000 -0.241 0.000 1.067 129 A HN 1.088 nan 8.150 nan 0.000 0.489 133 G N 0.443 109.207 108.800 -0.060 0.000 2.284 133 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.216 133 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.216 133 G C 0.553 175.419 174.900 -0.057 0.000 1.009 133 G CA 0.499 45.568 45.100 -0.051 0.000 0.625 133 G HN 1.770 nan 8.290 nan 0.000 0.501 134 T N 3.580 118.090 114.554 -0.074 0.000 2.902 134 T HA 0.421 4.770 4.350 -0.001 0.000 0.301 134 T C 0.210 174.868 174.700 -0.069 0.000 1.012 134 T CA 0.348 62.403 62.100 -0.075 0.000 1.151 134 T CB 1.192 69.997 68.868 -0.104 0.000 0.946 134 T HN 0.299 nan 8.240 nan 0.000 0.542 135 Q N 1.719 121.492 119.800 -0.045 0.000 2.261 135 Q HA 0.397 4.736 4.340 -0.001 0.000 0.252 135 Q C -0.479 175.505 176.000 -0.027 0.000 0.915 135 Q CA -0.191 55.595 55.803 -0.029 0.000 0.915 135 Q CB 1.290 30.028 28.738 -0.001 0.000 1.204 135 Q HN 0.751 nan 8.270 nan 0.000 0.421 136 c N 1.847 120.433 118.600 -0.024 0.000 2.848 136 c HA 0.624 5.193 4.570 -0.001 0.000 0.317 136 c C -0.529 173.567 174.090 0.011 0.000 1.260 136 c CA -0.909 55.408 56.329 -0.020 0.000 1.656 136 c CB 1.389 43.868 42.510 -0.051 0.000 2.174 136 c HN 0.751 nan 8.230 nan 0.000 0.479 137 L N 2.205 123.442 121.223 0.024 0.000 2.298 137 L HA 0.713 5.053 4.340 -0.001 0.000 0.284 137 L C -0.818 176.069 176.870 0.028 0.000 1.013 137 L CA 0.016 54.885 54.840 0.049 0.000 0.824 137 L CB 0.283 42.394 42.059 0.086 0.000 1.221 137 L HN 0.575 nan 8.230 nan 0.000 0.418 138 I N 4.196 124.767 120.570 0.001 0.000 2.441 138 I HA 0.652 4.822 4.170 -0.001 0.000 0.295 138 I C -0.183 175.906 176.117 -0.047 0.000 0.994 138 I CA -0.287 61.008 61.300 -0.009 0.000 1.144 138 I CB 1.960 39.955 38.000 -0.008 0.000 1.314 138 I HN 0.744 nan 8.210 nan 0.000 0.445 139 S N 3.129 118.796 115.700 -0.054 0.000 2.588 139 S HA 1.005 5.475 4.470 -0.001 0.000 0.275 139 S C -0.554 173.941 174.600 -0.176 0.000 1.130 139 S CA -0.720 57.378 58.200 -0.170 0.000 0.855 139 S CB 2.385 65.445 63.200 -0.234 0.000 1.116 139 S HN 1.135 nan 8.310 nan 0.000 0.472 140 G N -0.275 108.330 108.800 -0.324 0.000 2.316 140 G HA2 0.396 4.356 3.960 -0.001 0.000 0.296 140 G HA3 0.396 4.356 3.960 -0.001 0.000 0.296 140 G C -1.424 173.264 174.900 -0.353 0.000 1.399 140 G CA -0.808 44.131 45.100 -0.269 0.000 0.833 140 G HN 0.648 nan 8.290 nan 0.000 0.565 141 W N 1.264 122.542 121.300 -0.036 0.000 3.067 141 W HA 0.395 5.054 4.660 -0.001 0.000 0.417 141 W C 1.050 177.614 176.519 0.076 0.000 1.029 141 W CA -0.142 57.145 57.345 -0.095 0.000 1.992 141 W CB 0.869 30.082 29.460 -0.412 0.000 1.122 141 W HN 0.809 nan 8.180 nan 0.000 0.681 142 G N 1.197 110.162 108.800 0.275 0.000 2.611 142 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.273 142 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.273 142 G C -0.004 174.884 174.900 -0.020 0.000 1.305 142 G CA -0.420 44.842 45.100 0.270 0.000 1.010 142 G HN -0.024 nan 8.290 nan 0.000 0.509 143 N N -0.775 117.738 118.700 -0.311 0.000 2.412 143 N HA 0.009 4.748 4.740 -0.001 0.000 0.254 143 N C 1.492 176.853 175.510 -0.249 0.000 1.232 143 N CA 0.763 53.450 53.050 -0.605 0.000 0.880 143 N CB 0.930 39.105 38.487 -0.519 0.000 1.076 143 N HN 0.458 nan 8.380 nan 0.000 0.458 144 T N -0.651 113.773 114.554 -0.217 0.000 3.069 144 T HA 0.227 4.576 4.350 -0.001 0.000 0.252 144 T C 0.175 174.827 174.700 -0.079 0.000 1.053 144 T CA 0.097 62.133 62.100 -0.106 0.000 0.964 144 T CB 0.138 68.963 68.868 -0.071 0.000 1.005 144 T HN 0.181 nan 8.240 nan 0.000 0.532 145 K N 1.875 122.216 120.400 -0.098 0.000 2.221 145 K HA 0.471 4.791 4.320 -0.001 0.000 0.258 145 K C 0.994 177.571 176.600 -0.038 0.000 0.944 145 K CA -0.249 56.005 56.287 -0.056 0.000 0.823 145 K CB 1.994 34.465 32.500 -0.049 0.000 1.113 145 K HN 0.225 nan 8.250 nan 0.000 0.431 146 S N 0.085 115.775 115.700 -0.016 0.000 2.406 146 S HA 0.027 4.496 4.470 -0.001 0.000 0.224 146 S C 0.582 175.185 174.600 0.004 0.000 1.030 146 S CA 0.204 58.404 58.200 -0.001 0.000 0.958 146 S CB 0.185 63.389 63.200 0.006 0.000 0.811 146 S HN 0.369 nan 8.310 nan 0.000 0.489 147 S N 1.016 116.716 115.700 0.001 0.000 2.707 147 S HA 0.739 5.208 4.470 -0.001 0.000 0.312 147 S C 0.078 174.680 174.600 0.003 0.000 1.116 147 S CA -0.210 57.994 58.200 0.007 0.000 1.078 147 S CB 1.066 64.270 63.200 0.008 0.000 0.997 147 S HN 1.078 nan 8.310 nan 0.000 0.477 148 G N 2.018 110.822 108.800 0.007 0.000 2.462 148 G HA2 0.078 4.038 3.960 -0.001 0.000 0.685 148 G HA3 0.078 4.038 3.960 -0.001 0.000 0.685 148 G C -0.980 173.919 174.900 -0.001 0.000 1.295 148 G CA -0.940 44.165 45.100 0.008 0.000 0.941 148 G HN 0.671 nan 8.290 nan 0.000 0.554 149 T N 0.262 114.822 114.554 0.010 0.000 2.881 149 T HA 0.715 5.065 4.350 -0.001 0.000 0.291 149 T C -0.529 174.179 174.700 0.012 0.000 0.990 149 T CA 0.245 62.349 62.100 0.007 0.000 0.976 149 T CB 1.568 70.503 68.868 0.111 0.000 0.970 149 T HN 1.487 nan 8.240 nan 0.000 0.438 150 S N 2.946 118.595 115.700 -0.086 0.000 2.706 150 S HA 0.509 4.978 4.470 -0.001 0.000 0.270 150 S C -1.773 172.758 174.600 -0.116 0.000 1.163 150 S CA -0.585 57.603 58.200 -0.020 0.000 1.042 150 S CB 0.340 63.531 63.200 -0.016 0.000 1.079 150 S HN 0.559 nan 8.310 nan 0.000 0.474 151 Y N 5.046 125.378 120.300 0.054 0.000 2.328 151 Y HA 0.483 5.032 4.550 -0.001 0.000 0.337 151 Y C -1.583 174.359 175.900 0.069 0.000 1.008 151 Y CA -1.530 56.612 58.100 0.072 0.000 1.129 151 Y CB 1.102 39.612 38.460 0.082 0.000 1.185 151 Y HN 0.490 nan 8.280 nan 0.000 0.476 152 P HA 0.141 nan 4.420 nan 0.000 0.277 152 P C -0.481 176.948 177.300 0.215 0.000 1.240 152 P CA -0.271 62.922 63.100 0.156 0.000 0.798 152 P CB 1.793 33.553 31.700 0.100 0.000 0.979 153 D N -0.209 120.293 120.400 0.169 0.000 2.327 153 D HA 0.029 4.668 4.640 -0.001 0.000 0.205 153 D C 0.798 177.262 176.300 0.274 0.000 0.989 153 D CA 0.763 54.858 54.000 0.158 0.000 0.873 153 D CB 0.398 41.251 40.800 0.088 0.000 0.955 153 D HN 0.268 nan 8.370 nan 0.000 0.515 154 V N -0.475 119.593 119.914 0.257 0.000 2.850 154 V HA 0.427 4.547 4.120 -0.001 0.000 0.315 154 V C 0.047 176.180 176.094 0.065 0.000 1.064 154 V CA -1.302 61.149 62.300 0.251 0.000 0.979 154 V CB 1.947 33.836 31.823 0.110 0.000 1.039 154 V HN -0.159 nan 8.190 nan 0.000 0.452 155 L N 3.468 124.590 121.223 -0.169 0.000 2.499 155 L HA 0.357 4.696 4.340 -0.001 0.000 0.273 155 L C 0.244 176.841 176.870 -0.455 0.000 1.195 155 L CA 0.802 55.194 54.840 -0.747 0.000 0.882 155 L CB -0.158 41.440 42.059 -0.768 0.000 1.133 155 L HN 0.736 nan 8.230 nan 0.000 0.483 156 K N 3.996 124.110 120.400 -0.477 0.000 2.156 156 K HA 0.528 4.847 4.320 -0.001 0.000 0.250 156 K C -0.976 175.363 176.600 -0.434 0.000 0.955 156 K CA -0.424 55.644 56.287 -0.364 0.000 0.855 156 K CB 1.677 34.032 32.500 -0.241 0.000 1.101 156 K HN 0.603 nan 8.250 nan 0.000 0.434 157 c N 1.513 119.755 118.600 -0.596 0.000 2.779 157 c HA 0.722 5.292 4.570 -0.001 0.000 0.314 157 c C -0.989 172.775 174.090 -0.543 0.000 1.231 157 c CA -0.787 55.150 56.329 -0.654 0.000 1.652 157 c CB 1.408 43.328 42.510 -0.984 0.000 2.198 157 c HN 0.764 nan 8.230 nan 0.000 0.483 158 L N 2.296 123.399 121.223 -0.201 0.000 2.526 158 L HA 0.502 4.841 4.340 -0.001 0.000 0.263 158 L C -1.134 175.810 176.870 0.124 0.000 0.943 158 L CA -0.169 54.693 54.840 0.035 0.000 0.859 158 L CB 1.225 43.314 42.059 0.050 0.000 1.313 158 L HN 0.644 nan 8.230 nan 0.000 0.406 159 K N 3.865 124.397 120.400 0.221 0.000 2.211 159 K HA 0.890 5.209 4.320 -0.001 0.000 0.275 159 K C -0.938 175.789 176.600 0.212 0.000 1.024 159 K CA -0.340 56.055 56.287 0.180 0.000 0.887 159 K CB 1.701 34.308 32.500 0.179 0.000 1.084 159 K HN 0.708 nan 8.250 nan 0.000 0.463 160 A N 4.211 127.092 122.820 0.101 0.000 2.520 160 A HA 0.593 4.912 4.320 -0.001 0.000 0.298 160 A C -2.800 174.715 177.584 -0.114 0.000 1.051 160 A CA -1.574 50.456 52.037 -0.013 0.000 0.690 160 A CB 1.445 20.440 19.000 -0.009 0.000 1.281 160 A HN 0.446 nan 8.150 nan 0.000 0.402 161 P HA 0.467 nan 4.420 nan 0.000 0.281 161 P C -0.612 176.615 177.300 -0.121 0.000 1.249 161 P CA -0.260 62.747 63.100 -0.155 0.000 0.810 161 P CB 0.946 32.545 31.700 -0.169 0.000 1.008 162 I N 2.358 122.882 120.570 -0.077 0.000 2.496 162 I HA 0.132 4.301 4.170 -0.001 0.000 0.285 162 I C 0.889 176.996 176.117 -0.017 0.000 1.080 162 I CA -0.403 60.884 61.300 -0.023 0.000 1.404 162 I CB 0.185 38.099 38.000 -0.144 0.000 1.403 162 I HN 0.124 nan 8.210 nan 0.000 0.539 163 L N 5.233 126.482 121.223 0.043 0.000 2.421 163 L HA 0.300 4.640 4.340 -0.001 0.000 0.263 163 L C 0.762 177.654 176.870 0.037 0.000 1.122 163 L CA -0.574 54.279 54.840 0.023 0.000 0.804 163 L CB 1.200 43.278 42.059 0.032 0.000 1.150 163 L HN 0.677 nan 8.230 nan 0.000 0.457 164 S N -0.819 114.892 115.700 0.019 0.000 2.579 164 S HA 0.013 4.483 4.470 -0.001 0.000 0.275 164 S C 0.498 175.123 174.600 0.043 0.000 1.345 164 S CA -0.676 57.537 58.200 0.020 0.000 1.031 164 S CB 0.964 64.170 63.200 0.010 0.000 0.892 164 S HN 0.579 nan 8.310 nan 0.000 0.529 165 D N 1.848 122.275 120.400 0.045 0.000 2.149 165 D HA -0.108 4.532 4.640 -0.001 0.000 0.198 165 D C 2.282 178.614 176.300 0.054 0.000 0.990 165 D CA 1.889 55.926 54.000 0.062 0.000 0.839 165 D CB -0.623 40.209 40.800 0.054 0.000 0.948 165 D HN 0.747 nan 8.370 nan 0.000 0.460 166 S N -0.052 115.670 115.700 0.036 0.000 2.356 166 S HA -0.134 4.336 4.470 -0.001 0.000 0.223 166 S C 2.194 176.809 174.600 0.026 0.000 1.032 166 S CA 1.246 59.463 58.200 0.029 0.000 1.005 166 S CB -0.513 62.698 63.200 0.018 0.000 0.867 166 S HN 0.073 nan 8.310 nan 0.000 0.449 167 S N 0.922 116.635 115.700 0.021 0.000 2.356 167 S HA -0.149 4.320 4.470 -0.001 0.000 0.223 167 S C 2.201 176.809 174.600 0.014 0.000 1.032 167 S CA 1.073 59.279 58.200 0.010 0.000 1.005 167 S CB -1.009 62.196 63.200 0.007 0.000 0.867 167 S HN 0.726 nan 8.310 nan 0.000 0.449 168 c N 2.252 120.881 118.600 0.048 0.000 2.413 168 c HA -0.087 4.483 4.570 -0.001 0.000 0.277 168 c C 2.524 176.681 174.090 0.112 0.000 1.228 168 c CA 1.074 57.456 56.329 0.089 0.000 1.731 168 c CB -1.125 41.455 42.510 0.117 0.000 2.042 168 c HN 0.547 nan 8.230 nan 0.000 0.468 169 K N 0.372 120.830 120.400 0.096 0.000 2.148 169 K HA -0.078 4.241 4.320 -0.001 0.000 0.204 169 K C 2.183 178.823 176.600 0.066 0.000 1.050 169 K CA 1.638 57.987 56.287 0.104 0.000 0.942 169 K CB -0.206 32.344 32.500 0.084 0.000 0.724 169 K HN 0.455 nan 8.250 nan 0.000 0.446 170 S N 0.924 116.638 115.700 0.023 0.000 2.402 170 S HA -0.092 4.377 4.470 -0.001 0.000 0.229 170 S C 2.079 176.643 174.600 -0.060 0.000 1.021 170 S CA 1.087 59.282 58.200 -0.008 0.000 0.974 170 S CB -0.068 63.124 63.200 -0.015 0.000 0.800 170 S HN 0.417 nan 8.310 nan 0.000 0.484 171 A N 0.188 122.931 122.820 -0.128 0.000 1.929 171 A HA 0.074 4.394 4.320 -0.001 0.000 0.216 171 A C 0.305 177.591 177.584 -0.498 0.000 1.176 171 A CA 0.894 52.710 52.037 -0.369 0.000 0.628 171 A CB -0.275 18.406 19.000 -0.532 0.000 0.816 171 A HN 0.509 nan 8.150 nan 0.000 0.444 172 Y N -0.477 119.861 120.300 0.064 0.000 2.748 172 Y HA 0.367 4.916 4.550 -0.002 0.000 0.359 172 Y C -2.754 173.210 175.900 0.107 0.000 1.030 172 Y CA -3.461 54.712 58.100 0.123 0.000 1.169 172 Y CB 0.245 38.833 38.460 0.214 0.000 1.127 172 Y HN 0.091 nan 8.280 nan 0.000 0.644 173 P HA 0.057 nan 4.420 nan 0.000 0.260 173 P C 1.013 178.385 177.300 0.120 0.000 1.185 173 P CA 1.436 64.606 63.100 0.116 0.000 0.763 173 P CB 0.605 32.348 31.700 0.072 0.000 0.776 174 G N 3.354 112.216 108.800 0.102 0.000 2.166 174 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.260 174 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.260 174 G C 0.705 175.657 174.900 0.086 0.000 0.986 174 G CA 0.334 45.481 45.100 0.079 0.000 0.683 174 G HN 0.586 nan 8.290 nan 0.000 0.527 175 Q N -0.987 118.901 119.800 0.148 0.000 2.246 175 Q HA 0.352 4.691 4.340 -0.001 0.000 0.222 175 Q C 0.620 176.755 176.000 0.225 0.000 0.851 175 Q CA -0.114 55.778 55.803 0.149 0.000 0.945 175 Q CB 1.025 29.881 28.738 0.196 0.000 1.122 175 Q HN 0.501 nan 8.270 nan 0.000 0.508 176 I N 2.296 122.997 120.570 0.219 0.000 2.315 176 I HA 0.187 4.356 4.170 -0.001 0.000 0.291 176 I C 0.746 176.946 176.117 0.138 0.000 1.006 176 I CA -0.054 61.368 61.300 0.203 0.000 1.265 176 I CB 0.835 38.947 38.000 0.186 0.000 1.387 176 I HN 0.039 nan 8.210 nan 0.000 0.475 177 T N 1.224 115.858 114.554 0.132 0.000 2.937 177 T HA 0.283 4.633 4.350 -0.001 0.000 0.283 177 T C 1.191 175.949 174.700 0.097 0.000 1.012 177 T CA -0.227 61.931 62.100 0.095 0.000 0.997 177 T CB 1.310 70.227 68.868 0.081 0.000 1.136 177 T HN 0.557 nan 8.240 nan 0.000 0.551 178 S N 0.243 115.985 115.700 0.070 0.000 2.507 178 S HA -0.067 4.402 4.470 -0.001 0.000 0.235 178 S C 1.021 175.667 174.600 0.077 0.000 0.988 178 S CA 0.266 58.502 58.200 0.062 0.000 0.944 178 S CB -0.656 62.560 63.200 0.027 0.000 0.762 178 S HN 0.706 nan 8.310 nan 0.000 0.526 179 N N 0.810 119.569 118.700 0.099 0.000 2.276 179 N HA 0.376 5.116 4.740 -0.001 0.000 0.212 179 N C -0.390 175.250 175.510 0.215 0.000 1.127 179 N CA 0.259 53.399 53.050 0.151 0.000 0.834 179 N CB 0.228 38.818 38.487 0.170 0.000 1.014 179 N HN 0.522 nan 8.380 nan 0.000 0.491 180 M N 0.190 119.906 119.600 0.193 0.000 2.550 180 M HA 0.472 4.952 4.480 -0.001 0.000 0.292 180 M C -1.382 175.053 176.300 0.225 0.000 1.221 180 M CA -1.031 54.364 55.300 0.158 0.000 0.873 180 M CB 2.689 35.361 32.600 0.120 0.000 1.727 180 M HN -0.032 nan 8.290 nan 0.000 0.459 181 F N -0.942 119.057 119.950 0.082 0.000 2.631 181 F HA 0.822 5.348 4.527 -0.002 0.000 0.308 181 F C -1.576 174.278 175.800 0.090 0.000 1.097 181 F CA -1.214 56.830 58.000 0.073 0.000 0.952 181 F CB 0.773 39.813 39.000 0.065 0.000 1.307 181 F HN 0.507 nan 8.300 nan 0.000 0.450 182 c N 2.271 121.019 118.600 0.247 0.000 2.364 182 c HA 0.941 5.510 4.570 -0.001 0.000 0.356 182 c C 0.082 174.359 174.090 0.311 0.000 1.201 182 c CA -0.030 56.393 56.329 0.156 0.000 2.227 182 c CB 0.673 43.247 42.510 0.107 0.000 2.387 182 c HN 1.080 nan 8.230 nan 0.000 0.546 183 A N 2.117 125.097 122.820 0.267 0.000 2.547 183 A HA 0.626 4.945 4.320 -0.001 0.000 0.279 183 A C -1.487 176.152 177.584 0.092 0.000 1.088 183 A CA -0.382 51.753 52.037 0.164 0.000 0.796 183 A CB 0.247 19.301 19.000 0.091 0.000 1.308 183 A HN 0.770 nan 8.150 nan 0.000 0.415 184 Y N 2.692 123.023 120.300 0.052 0.000 2.327 184 Y HA 0.323 4.872 4.550 -0.000 0.000 0.336 184 Y C 1.328 177.242 175.900 0.022 0.000 1.035 184 Y CA -0.505 57.615 58.100 0.033 0.000 1.165 184 Y CB 1.106 39.583 38.460 0.029 0.000 1.181 184 Y HN 0.634 nan 8.280 nan 0.000 0.494 185 L N 2.263 123.558 121.223 0.120 0.000 2.362 185 L HA -0.142 4.198 4.340 -0.001 0.000 0.219 185 L C 2.059 178.971 176.870 0.069 0.000 1.134 185 L CA 0.926 55.805 54.840 0.064 0.000 0.807 185 L CB -0.162 41.914 42.059 0.027 0.000 0.927 185 L HN 0.732 nan 8.230 nan 0.000 0.447 186 E N 1.038 121.299 120.200 0.103 0.000 2.482 186 E HA 0.040 4.389 4.350 -0.001 0.000 0.196 186 E C 0.810 177.443 176.600 0.055 0.000 1.047 186 E CA 0.717 57.157 56.400 0.066 0.000 0.869 186 E CB -0.004 29.731 29.700 0.059 0.000 0.836 186 E HN 0.273 nan 8.360 nan 0.000 0.520 187 G N 2.131 110.982 108.800 0.085 0.000 3.445 187 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.680 187 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.680 187 G C -0.679 174.242 174.900 0.035 0.000 0.972 187 G CA -0.141 44.998 45.100 0.065 0.000 0.798 187 G HN 0.218 nan 8.290 nan 0.000 0.461 188 K N 0.554 120.956 120.400 0.004 0.000 7.008 188 K HA -0.034 4.286 4.320 -0.001 0.000 0.643 188 K C -0.215 176.486 176.600 0.168 0.000 2.544 188 K CA 1.687 58.000 56.287 0.044 0.000 1.902 188 K CB -0.030 32.421 32.500 -0.081 0.000 1.909 188 K HN 1.124 nan 8.250 nan 0.000 0.285 189 D N -0.355 120.125 120.400 0.133 0.000 2.807 189 D HA 0.213 4.853 4.640 -0.001 0.000 0.279 189 D C -1.024 175.341 176.300 0.109 0.000 1.247 189 D CA 0.200 54.287 54.000 0.145 0.000 0.749 189 D CB 1.062 41.928 40.800 0.109 0.000 1.264 189 D HN 0.363 nan 8.370 nan 0.000 0.421 190 S N -0.352 115.426 115.700 0.130 0.000 2.686 190 S HA 0.795 5.265 4.470 -0.001 0.000 0.270 190 S C 0.135 174.774 174.600 0.065 0.000 1.194 190 S CA -0.421 57.844 58.200 0.108 0.000 0.990 190 S CB 1.510 64.816 63.200 0.176 0.000 1.029 190 S HN 0.769 nan 8.310 nan 0.000 0.560 191 c N -0.715 117.924 118.600 0.066 0.000 3.293 191 c HA 0.437 5.006 4.570 -0.001 0.000 0.362 191 c C -1.211 172.943 174.090 0.107 0.000 1.539 191 c CA -0.583 55.781 56.329 0.059 0.000 1.201 191 c CB 0.695 43.216 42.510 0.019 0.000 1.770 191 c HN 1.014 nan 8.230 nan 0.000 0.440 192 Q N 0.694 120.568 119.800 0.122 0.000 2.315 192 Q HA 0.372 4.711 4.340 -0.001 0.000 0.289 192 Q C 1.076 177.255 176.000 0.298 0.000 1.044 192 Q CA 1.508 57.433 55.803 0.203 0.000 0.920 192 Q CB 0.350 29.214 28.738 0.210 0.000 1.214 192 Q HN 1.394 nan 8.270 nan 0.000 0.392 193 G N 2.706 111.708 108.800 0.337 0.000 2.254 193 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.225 193 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.225 193 G C 0.433 175.569 174.900 0.394 0.000 1.003 193 G CA 0.154 45.515 45.100 0.435 0.000 0.622 193 G HN 0.681 nan 8.290 nan 0.000 0.507 194 D N 1.187 121.753 120.400 0.276 0.000 2.348 194 D HA 0.194 4.834 4.640 -0.001 0.000 0.211 194 D C 1.337 177.749 176.300 0.186 0.000 0.998 194 D CA 0.728 54.861 54.000 0.221 0.000 0.873 194 D CB 0.089 40.980 40.800 0.153 0.000 0.925 194 D HN 0.364 nan 8.370 nan 0.000 0.524 195 S N -0.291 115.524 115.700 0.191 0.000 2.643 195 S HA 0.190 4.659 4.470 -0.001 0.000 0.310 195 S C 1.607 176.224 174.600 0.029 0.000 1.253 195 S CA 0.954 59.249 58.200 0.158 0.000 1.047 195 S CB 0.632 63.984 63.200 0.253 0.000 0.767 195 S HN 0.505 nan 8.310 nan 0.000 0.498 196 G N 2.244 111.046 108.800 0.003 0.000 2.234 196 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.260 196 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.260 196 G C 0.479 175.412 174.900 0.055 0.000 0.987 196 G CA 0.129 45.215 45.100 -0.024 0.000 0.625 196 G HN 1.177 nan 8.290 nan 0.000 0.532 197 G N 0.971 109.832 108.800 0.101 0.000 2.667 197 G HA2 0.529 4.489 3.960 -0.001 0.000 0.250 197 G HA3 0.529 4.489 3.960 -0.001 0.000 0.250 197 G C -1.663 173.320 174.900 0.139 0.000 1.212 197 G CA -0.033 45.142 45.100 0.126 0.000 0.874 197 G HN 0.400 nan 8.290 nan 0.000 0.561 198 P HA 0.297 nan 4.420 nan 0.000 0.282 198 P C -0.817 176.542 177.300 0.098 0.000 1.249 198 P CA -0.354 62.834 63.100 0.147 0.000 0.806 198 P CB 1.830 33.684 31.700 0.257 0.000 0.984 199 V N 3.739 123.686 119.914 0.055 0.000 2.357 199 V HA 0.165 4.284 4.120 -0.001 0.000 0.281 199 V C 0.148 176.243 176.094 0.002 0.000 1.015 199 V CA -0.637 61.654 62.300 -0.015 0.000 0.827 199 V CB 1.736 33.502 31.823 -0.096 0.000 1.018 199 V HN 0.269 nan 8.190 nan 0.000 0.432 200 V N 3.924 123.835 119.914 -0.006 0.000 2.370 200 V HA 0.417 4.537 4.120 -0.001 0.000 0.283 200 V C -0.073 176.000 176.094 -0.034 0.000 1.023 200 V CA -0.345 61.925 62.300 -0.050 0.000 0.857 200 V CB 1.507 33.277 31.823 -0.088 0.000 0.985 200 V HN 0.935 nan 8.190 nan 0.000 0.443 201 c N 2.952 121.520 118.600 -0.054 0.000 2.340 201 c HA 0.522 5.091 4.570 -0.001 0.000 0.323 201 c C 1.014 175.074 174.090 -0.049 0.000 1.260 201 c CA -0.765 55.533 56.329 -0.053 0.000 1.464 201 c CB 0.243 42.703 42.510 -0.083 0.000 2.156 201 c HN 1.026 nan 8.230 nan 0.000 0.476 202 S N 1.535 117.216 115.700 -0.031 0.000 3.614 202 S HA -0.126 4.344 4.470 -0.001 0.000 0.360 202 S C 1.233 175.816 174.600 -0.030 0.000 1.023 202 S CA 1.576 59.761 58.200 -0.025 0.000 1.114 202 S CB -1.510 61.671 63.200 -0.031 0.000 0.907 202 S HN 2.358 nan 8.310 nan 0.000 0.470 203 G N -0.898 107.882 108.800 -0.033 0.000 2.159 203 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.256 203 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.256 203 G C 0.012 174.859 174.900 -0.089 0.000 0.977 203 G CA 0.856 45.926 45.100 -0.050 0.000 0.652 203 G HN 0.577 nan 8.290 nan 0.000 0.531 210 Q N 2.365 122.179 119.800 0.023 0.000 2.378 210 Q HA 0.511 4.851 4.340 -0.001 0.000 0.229 210 Q C 0.588 176.740 176.000 0.253 0.000 0.882 210 Q CA 0.805 56.644 55.803 0.059 0.000 0.936 210 Q CB 1.931 30.627 28.738 -0.070 0.000 1.092 210 Q HN 0.762 nan 8.270 nan 0.000 0.535 211 G N 0.156 109.117 108.800 0.268 0.000 2.694 211 G HA2 0.702 4.661 3.960 -0.001 0.000 0.290 211 G HA3 0.702 4.661 3.960 -0.001 0.000 0.290 211 G C -1.361 173.657 174.900 0.196 0.000 1.386 211 G CA -0.531 44.776 45.100 0.344 0.000 0.872 211 G HN 0.015 nan 8.290 nan 0.000 0.475 212 I N 0.581 121.273 120.570 0.203 0.000 2.499 212 I HA 0.228 4.397 4.170 -0.001 0.000 0.288 212 I C -0.135 176.130 176.117 0.246 0.000 1.048 212 I CA -1.028 60.379 61.300 0.178 0.000 1.062 212 I CB 2.467 40.530 38.000 0.106 0.000 1.238 212 I HN 0.151 nan 8.210 nan 0.000 0.426 213 V N 5.193 125.270 119.914 0.272 0.000 2.475 213 V HA -0.047 4.072 4.120 -0.001 0.000 0.292 213 V C 0.907 177.060 176.094 0.099 0.000 1.003 213 V CA 0.820 63.239 62.300 0.198 0.000 1.120 213 V CB 0.673 32.618 31.823 0.203 0.000 0.937 213 V HN 0.971 nan 8.190 nan 0.000 0.476 214 S N 5.521 121.186 115.700 -0.059 0.000 2.942 214 S HA 0.327 4.797 4.470 -0.001 0.000 0.220 214 S C 0.146 174.853 174.600 0.178 0.000 0.945 214 S CA 0.105 58.398 58.200 0.155 0.000 0.851 214 S CB 0.471 63.763 63.200 0.154 0.000 0.820 214 S HN 0.875 nan 8.310 nan 0.000 0.624 215 W N -0.225 120.916 121.300 -0.266 0.000 2.874 215 W HA 0.638 5.297 4.660 -0.001 0.000 0.403 215 W C -0.534 175.803 176.519 -0.304 0.000 1.144 215 W CA -0.471 56.715 57.345 -0.265 0.000 1.175 215 W CB 0.347 29.645 29.460 -0.270 0.000 1.483 215 W HN 0.612 nan 8.180 nan 0.000 0.591 216 G N 0.266 109.119 108.800 0.088 0.000 2.355 216 G HA2 0.398 4.357 3.960 -0.001 0.000 0.296 216 G HA3 0.398 4.357 3.960 -0.001 0.000 0.296 216 G C -2.011 173.010 174.900 0.202 0.000 1.507 216 G CA -0.302 44.748 45.100 -0.084 0.000 0.823 216 G HN 0.628 nan 8.290 nan 0.000 0.569 220 c N 0.960 119.592 118.600 0.054 0.000 3.246 220 c HA 0.778 5.347 4.570 -0.001 0.000 0.204 220 c C -0.463 173.653 174.090 0.043 0.000 1.879 220 c CA -0.595 55.761 56.329 0.045 0.000 1.318 220 c CB -0.889 41.639 42.510 0.030 0.000 2.288 220 c HN 0.605 nan 8.230 nan 0.000 0.530 221 Q N 0.129 119.959 119.800 0.050 0.000 2.920 221 Q HA 0.135 4.475 4.340 -0.001 0.000 0.255 221 Q C -1.076 174.944 176.000 0.033 0.000 0.976 221 Q CA -0.540 55.286 55.803 0.039 0.000 0.862 221 Q CB 0.839 29.602 28.738 0.042 0.000 1.952 221 Q HN 0.379 nan 8.270 nan 0.000 0.489 222 K N 1.866 122.279 120.400 0.022 0.000 2.489 222 K HA 0.078 4.397 4.320 -0.001 0.000 0.278 222 K C 0.373 176.969 176.600 -0.007 0.000 1.000 222 K CA 0.727 57.022 56.287 0.014 0.000 1.012 222 K CB 0.133 32.638 32.500 0.008 0.000 0.903 222 K HN 0.580 nan 8.250 nan 0.000 0.485 223 N N 2.446 121.136 118.700 -0.016 0.000 2.681 223 N HA -0.205 4.535 4.740 -0.001 0.000 0.250 223 N C -1.141 174.289 175.510 -0.132 0.000 1.133 223 N CA 1.019 54.031 53.050 -0.063 0.000 0.732 223 N CB -0.344 38.102 38.487 -0.069 0.000 1.107 223 N HN 0.534 nan 8.380 nan 0.000 0.559 224 K N -0.054 120.302 120.400 -0.073 0.000 2.954 224 K HA 0.275 4.595 4.320 -0.001 0.000 0.171 224 K C -2.344 174.292 176.600 0.061 0.000 1.079 224 K CA -1.084 55.164 56.287 -0.065 0.000 0.908 224 K CB 1.979 34.500 32.500 0.035 0.000 1.142 224 K HN 0.141 nan 8.250 nan 0.000 0.613 225 P HA 0.036 nan 4.420 nan 0.000 0.273 225 P C 0.428 177.755 177.300 0.044 0.000 1.250 225 P CA -0.108 63.039 63.100 0.077 0.000 0.793 225 P CB 0.832 32.568 31.700 0.060 0.000 1.011 226 G N -0.194 108.593 108.800 -0.021 0.000 2.467 226 G HA2 0.422 4.382 3.960 -0.001 0.000 0.257 226 G HA3 0.422 4.382 3.960 -0.001 0.000 0.257 226 G C -0.639 173.904 174.900 -0.596 0.000 1.227 226 G CA -0.394 44.519 45.100 -0.312 0.000 0.835 226 G HN 0.346 nan 8.290 nan 0.000 0.556 227 V N 1.905 121.160 119.914 -1.099 0.000 2.459 227 V HA 0.476 4.595 4.120 -0.001 0.000 0.295 227 V C -0.963 174.385 176.094 -1.243 0.000 1.029 227 V CA -0.593 61.013 62.300 -1.157 0.000 0.874 227 V CB 0.953 31.666 31.823 -1.849 0.000 0.985 227 V HN 0.643 nan 8.190 nan 0.000 0.438 228 Y N 0.753 120.632 120.300 -0.701 0.000 2.536 228 Y HA 0.501 5.050 4.550 -0.001 0.000 0.347 228 Y C 0.776 176.394 175.900 -0.470 0.000 1.000 228 Y CA -0.935 56.785 58.100 -0.634 0.000 1.051 228 Y CB 1.756 39.639 38.460 -0.961 0.000 1.259 228 Y HN 0.516 nan 8.280 nan 0.000 0.468 229 T N 2.232 116.774 114.554 -0.020 0.000 2.870 229 T HA 0.067 4.417 4.350 -0.001 0.000 0.300 229 T C 0.021 174.882 174.700 0.268 0.000 0.989 229 T CA -0.480 61.687 62.100 0.111 0.000 1.139 229 T CB 0.167 69.078 68.868 0.072 0.000 0.920 229 T HN 0.386 nan 8.240 nan 0.000 0.537 230 K N 3.929 124.571 120.400 0.404 0.000 2.150 230 K HA 0.213 4.533 4.320 -0.001 0.000 0.261 230 K C 1.116 177.977 176.600 0.434 0.000 1.127 230 K CA -0.330 56.258 56.287 0.503 0.000 0.989 230 K CB -0.182 32.559 32.500 0.402 0.000 1.475 230 K HN 0.391 nan 8.250 nan 0.000 0.391 231 V N 3.021 123.167 119.914 0.387 0.000 2.380 231 V HA -0.392 3.727 4.120 -0.001 0.000 0.251 231 V C 2.328 178.592 176.094 0.283 0.000 1.063 231 V CA 2.053 64.567 62.300 0.356 0.000 1.055 231 V CB -1.087 30.871 31.823 0.225 0.000 0.657 231 V HN 0.999 nan 8.190 nan 0.000 0.455 232 c N 0.362 119.056 118.600 0.158 0.000 2.409 232 c HA -0.087 4.483 4.570 -0.001 0.000 0.288 232 c C 2.183 176.286 174.090 0.021 0.000 1.395 232 c CA 0.730 57.102 56.329 0.070 0.000 1.792 232 c CB -1.704 40.816 42.510 0.016 0.000 1.847 232 c HN 0.593 nan 8.230 nan 0.000 0.534 233 N N -0.135 118.536 118.700 -0.048 0.000 2.463 233 N HA 0.081 4.820 4.740 -0.001 0.000 0.181 233 N C 0.698 175.950 175.510 -0.430 0.000 1.078 233 N CA 0.858 53.738 53.050 -0.284 0.000 0.902 233 N CB -0.327 37.870 38.487 -0.482 0.000 0.970 233 N HN 0.759 nan 8.380 nan 0.000 0.451 234 Y N -0.994 119.376 120.300 0.116 0.000 2.481 234 Y HA 0.254 4.803 4.550 -0.001 0.000 0.247 234 Y C 1.849 177.895 175.900 0.242 0.000 1.151 234 Y CA -0.285 57.946 58.100 0.217 0.000 1.238 234 Y CB 0.157 38.771 38.460 0.257 0.000 1.179 234 Y HN -0.212 nan 8.280 nan 0.000 0.524 235 V N -0.543 119.508 119.914 0.227 0.000 2.282 235 V HA -0.336 3.784 4.120 -0.001 0.000 0.249 235 V C 2.108 178.269 176.094 0.112 0.000 1.057 235 V CA 2.518 64.904 62.300 0.143 0.000 1.032 235 V CB -0.748 31.119 31.823 0.074 0.000 0.645 235 V HN 0.386 nan 8.190 nan 0.000 0.447 236 S N -1.459 114.313 115.700 0.120 0.000 2.356 236 S HA -0.254 4.215 4.470 -0.001 0.000 0.223 236 S C 1.497 176.177 174.600 0.133 0.000 1.032 236 S CA 1.763 60.019 58.200 0.094 0.000 1.005 236 S CB -0.523 62.730 63.200 0.087 0.000 0.867 236 S HN 0.789 nan 8.310 nan 0.000 0.449 237 W N 2.529 123.867 121.300 0.064 0.000 2.335 237 W HA -0.090 4.572 4.660 0.002 0.000 0.311 237 W C 1.672 178.203 176.519 0.020 0.000 1.213 237 W CA 1.020 58.411 57.345 0.077 0.000 1.274 237 W CB -0.571 29.018 29.460 0.215 0.000 1.148 237 W HN 0.189 nan 8.180 nan 0.000 0.498 238 I N 0.867 121.390 120.570 -0.079 0.000 2.127 238 I HA -0.372 3.798 4.170 -0.001 0.000 0.241 238 I C 2.505 178.375 176.117 -0.411 0.000 1.075 238 I CA 1.905 62.974 61.300 -0.386 0.000 1.334 238 I CB -0.736 37.199 38.000 -0.108 0.000 1.040 238 I HN -0.054 nan 8.210 nan 0.000 0.405 239 K N 0.450 120.718 120.400 -0.221 0.000 2.032 239 K HA -0.239 4.081 4.320 -0.001 0.000 0.209 239 K C 2.177 178.635 176.600 -0.237 0.000 1.048 239 K CA 1.571 57.734 56.287 -0.206 0.000 0.927 239 K CB -0.246 32.191 32.500 -0.105 0.000 0.712 239 K HN 0.430 nan 8.250 nan 0.000 0.441 240 Q N -0.074 119.604 119.800 -0.204 0.000 2.084 240 Q HA -0.117 4.223 4.340 -0.001 0.000 0.202 240 Q C 2.128 177.965 176.000 -0.272 0.000 0.978 240 Q CA 1.780 57.476 55.803 -0.179 0.000 0.844 240 Q CB -0.140 28.541 28.738 -0.096 0.000 0.898 240 Q HN 0.306 nan 8.270 nan 0.000 0.426 241 T N 1.276 115.551 114.554 -0.464 0.000 2.746 241 T HA -0.100 4.250 4.350 -0.001 0.000 0.267 241 T C 1.876 176.233 174.700 -0.572 0.000 1.039 241 T CA 0.969 62.741 62.100 -0.546 0.000 1.142 241 T CB -0.159 68.172 68.868 -0.895 0.000 0.866 241 T HN 0.201 nan 8.240 nan 0.000 0.444 242 I N 1.344 121.452 120.570 -0.770 0.000 2.252 242 I HA -0.147 4.023 4.170 -0.001 0.000 0.245 242 I C 2.895 178.821 176.117 -0.319 0.000 1.102 242 I CA 1.029 61.801 61.300 -0.879 0.000 1.385 242 I CB -0.457 36.983 38.000 -0.933 0.000 1.064 242 I HN 0.188 nan 8.210 nan 0.000 0.414 243 A N -0.337 122.340 122.820 -0.238 0.000 2.019 243 A HA -0.117 4.202 4.320 -0.001 0.000 0.219 243 A C 2.175 179.726 177.584 -0.056 0.000 1.164 243 A CA 1.757 53.728 52.037 -0.109 0.000 0.644 243 A CB -0.315 18.625 19.000 -0.100 0.000 0.805 243 A HN 0.396 nan 8.150 nan 0.000 0.449 244 S N -0.260 115.397 115.700 -0.071 0.000 2.593 244 S HA 0.232 4.702 4.470 -0.001 0.000 0.236 244 S C 0.222 174.840 174.600 0.029 0.000 0.991 244 S CA -0.608 57.580 58.200 -0.020 0.000 0.963 244 S CB -0.038 63.141 63.200 -0.034 0.000 0.865 244 S HN 0.578 nan 8.310 nan 0.000 0.488 245 N N 0.000 118.751 118.700 0.085 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.176 53.050 0.211 0.000 0.885 245 N CB 0.000 38.674 38.487 0.311 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667