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 1gbt_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 0.000 176.114 176.117 -0.004 0.000 1.063 16 I CA 0.000 61.300 61.300 0.001 0.000 1.566 16 I CB 0.000 37.964 38.000 -0.060 0.000 1.214 17 V N 4.814 124.735 119.914 0.011 0.000 2.406 17 V HA 0.619 4.739 4.120 0.000 0.000 0.272 17 V C 1.204 177.293 176.094 -0.008 0.000 1.043 17 V CA 0.851 63.151 62.300 -0.000 0.000 0.915 17 V CB 1.050 32.879 31.823 0.009 0.000 0.988 17 V HN 1.152 nan 8.190 nan 0.000 0.466 18 G N 3.829 112.618 108.800 -0.018 0.000 2.137 18 G HA2 -0.147 3.813 3.960 0.000 0.000 0.237 18 G HA3 -0.147 3.813 3.960 0.000 0.000 0.237 18 G C 0.458 175.355 174.900 -0.006 0.000 1.002 18 G CA 0.131 45.216 45.100 -0.025 0.000 0.702 18 G HN 1.239 nan 8.290 nan 0.000 0.515 19 G N -0.703 108.093 108.800 -0.008 0.000 2.641 19 G HA2 0.857 4.817 3.960 0.000 0.000 0.239 19 G HA3 0.857 4.817 3.960 0.000 0.000 0.239 19 G C -0.299 174.640 174.900 0.064 0.000 1.402 19 G CA -0.387 44.709 45.100 -0.007 0.000 1.046 19 G HN 1.280 nan 8.290 nan 0.000 0.565 20 Y N -3.082 117.196 120.300 -0.037 0.000 2.576 20 Y HA 0.689 5.239 4.550 0.000 0.000 0.346 20 Y C -0.003 175.870 175.900 -0.045 0.000 1.018 20 Y CA -1.395 56.684 58.100 -0.035 0.000 1.050 20 Y CB 0.612 39.055 38.460 -0.029 0.000 1.280 20 Y HN 0.411 nan 8.280 nan 0.000 0.474 21 T N 1.590 116.178 114.554 0.057 0.000 2.867 21 T HA 0.023 4.373 4.350 0.000 0.000 0.297 21 T C 0.815 175.505 174.700 -0.017 0.000 0.989 21 T CA -0.074 62.010 62.100 -0.027 0.000 1.159 21 T CB 0.240 69.129 68.868 0.035 0.000 0.928 21 T HN 0.933 nan 8.240 nan 0.000 0.538 22 c N 2.617 121.124 118.600 -0.156 0.000 2.440 22 c HA 0.354 4.924 4.570 0.000 0.000 0.278 22 c C 1.633 175.742 174.090 0.032 0.000 1.295 22 c CA 0.340 56.627 56.329 -0.071 0.000 1.738 22 c CB -1.606 40.792 42.510 -0.188 0.000 1.987 22 c HN 1.229 nan 8.230 nan 0.000 0.492 23 G N -0.343 108.459 108.800 0.003 0.000 3.226 23 G HA2 0.409 4.370 3.960 0.000 0.000 0.685 23 G HA3 0.409 4.370 3.960 0.000 0.000 0.685 23 G C -0.484 174.415 174.900 -0.003 0.000 1.207 23 G CA -0.492 44.619 45.100 0.018 0.000 0.877 23 G HN 0.917 nan 8.290 nan 0.000 0.585 24 A N 2.629 125.455 122.820 0.010 0.000 2.548 24 A HA 0.520 4.840 4.320 0.000 0.000 0.247 24 A C 1.510 179.098 177.584 0.007 0.000 1.067 24 A CA 1.104 53.151 52.037 0.016 0.000 0.757 24 A CB -0.097 18.920 19.000 0.029 0.000 0.996 24 A HN 2.049 nan 8.150 nan 0.000 0.504 25 N N 0.594 119.295 118.700 0.002 0.000 2.800 25 N HA -0.195 4.545 4.740 0.000 0.000 0.250 25 N C 0.887 176.378 175.510 -0.031 0.000 1.078 25 N CA 1.814 54.859 53.050 -0.008 0.000 0.804 25 N CB -1.903 36.589 38.487 0.009 0.000 1.135 25 N HN 1.055 nan 8.380 nan 0.000 0.565 26 T N -3.776 110.751 114.554 -0.046 0.000 3.113 26 T HA 0.225 4.575 4.350 0.000 0.000 0.256 26 T C 0.879 175.525 174.700 -0.090 0.000 1.131 26 T CA 0.421 62.497 62.100 -0.041 0.000 1.074 26 T CB 0.411 69.272 68.868 -0.012 0.000 0.944 26 T HN 0.036 nan 8.240 nan 0.000 0.516 27 V N 3.735 123.535 119.914 -0.190 0.000 2.326 27 V HA 0.277 4.398 4.120 0.000 0.000 0.254 27 V C -1.624 174.164 176.094 -0.510 0.000 1.022 27 V CA -1.618 60.430 62.300 -0.421 0.000 1.074 27 V CB 1.047 32.581 31.823 -0.482 0.000 1.305 27 V HN 0.206 nan 8.190 nan 0.000 0.506 28 P HA -0.143 nan 4.420 nan 0.000 0.228 28 P C 0.889 178.166 177.300 -0.039 0.000 1.151 28 P CA 1.200 64.241 63.100 -0.098 0.000 0.770 28 P CB -0.040 31.671 31.700 0.019 0.000 0.786 29 Y N -1.744 118.580 120.300 0.039 0.000 2.457 29 Y HA 0.445 4.995 4.550 0.000 0.000 0.263 29 Y C 1.005 176.940 175.900 0.058 0.000 1.164 29 Y CA -1.217 56.912 58.100 0.049 0.000 1.274 29 Y CB -1.109 37.376 38.460 0.041 0.000 1.097 29 Y HN -0.150 nan 8.280 nan 0.000 0.523 30 Q N 2.823 122.493 119.800 -0.216 0.000 2.296 30 Q HA 0.433 4.773 4.340 0.000 0.000 0.262 30 Q C -0.502 175.570 176.000 0.121 0.000 0.981 30 Q CA -0.539 55.218 55.803 -0.076 0.000 0.905 30 Q CB 1.354 29.925 28.738 -0.278 0.000 1.186 30 Q HN 0.362 nan 8.270 nan 0.000 0.399 31 V N 1.165 121.193 119.914 0.190 0.000 2.919 31 V HA 0.811 4.932 4.120 0.000 0.000 0.316 31 V C -0.812 175.450 176.094 0.280 0.000 1.077 31 V CA -0.702 61.719 62.300 0.202 0.000 0.977 31 V CB 2.121 34.005 31.823 0.102 0.000 1.039 31 V HN 0.734 nan 8.190 nan 0.000 0.441 32 S N 3.613 119.378 115.700 0.107 0.000 2.456 32 S HA 0.662 5.133 4.470 0.000 0.000 0.316 32 S C -0.651 173.804 174.600 -0.242 0.000 1.089 32 S CA -0.722 57.459 58.200 -0.031 0.000 1.101 32 S CB 0.379 63.346 63.200 -0.387 0.000 0.995 32 S HN 0.781 nan 8.310 nan 0.000 0.468 33 L N 5.015 125.949 121.223 -0.481 0.000 2.290 33 L HA 0.482 4.822 4.340 0.000 0.000 0.284 33 L C 0.391 176.671 176.870 -0.983 0.000 1.078 33 L CA -0.473 53.892 54.840 -0.792 0.000 0.815 33 L CB 1.005 42.392 42.059 -1.120 0.000 1.162 33 L HN 0.723 nan 8.230 nan 0.000 0.435 38 G N 0.529 109.267 108.800 -0.104 0.000 2.179 38 G HA2 -0.013 3.947 3.960 0.000 0.000 0.220 38 G HA3 -0.013 3.947 3.960 0.000 0.000 0.220 38 G C -0.203 174.808 174.900 0.185 0.000 0.990 38 G CA 0.586 45.725 45.100 0.065 0.000 0.646 38 G HN 2.094 nan 8.290 nan 0.000 0.517 39 Y N -2.605 117.669 120.300 -0.044 0.000 2.765 39 Y HA 0.666 5.216 4.550 0.000 0.000 0.350 39 Y C -0.622 175.270 175.900 -0.013 0.000 1.196 39 Y CA -1.571 56.500 58.100 -0.049 0.000 1.119 39 Y CB 0.015 38.442 38.460 -0.055 0.000 1.368 39 Y HN 0.504 nan 8.280 nan 0.000 0.463 40 H N 2.250 121.167 119.070 -0.255 0.000 2.767 40 H HA 0.411 4.968 4.556 0.000 0.000 0.316 40 H C -0.061 175.158 175.328 -0.181 0.000 1.059 40 H CA 0.182 56.035 56.048 -0.326 0.000 1.461 40 H CB 0.615 30.188 29.762 -0.315 0.000 1.475 40 H HN 0.652 nan 8.280 nan 0.000 0.531 41 F N 1.026 120.406 119.950 -0.951 0.000 2.834 41 F HA 0.444 4.971 4.527 0.000 0.000 0.332 41 F C -0.439 175.039 175.800 -0.537 0.000 1.056 41 F CA -0.674 56.971 58.000 -0.591 0.000 1.178 41 F CB 0.044 38.798 39.000 -0.410 0.000 1.037 41 F HN 0.461 nan 8.300 nan 0.000 0.580 42 c N 0.355 118.296 118.600 -1.099 0.000 3.321 42 c HA 0.793 5.363 4.570 0.000 0.000 0.329 42 c C 0.686 174.575 174.090 -0.336 0.000 1.394 42 c CA -0.431 55.600 56.329 -0.497 0.000 1.291 42 c CB 1.197 43.514 42.510 -0.323 0.000 1.606 42 c HN 0.689 nan 8.230 nan 0.000 0.463 43 G N -0.385 108.420 108.800 0.008 0.000 2.828 43 G HA2 0.859 4.820 3.960 0.000 0.000 0.244 43 G HA3 0.859 4.820 3.960 0.000 0.000 0.244 43 G C -0.280 174.637 174.900 0.029 0.000 1.365 43 G CA 0.117 45.295 45.100 0.131 0.000 1.041 43 G HN 1.470 nan 8.290 nan 0.000 0.560 44 G N -2.060 106.794 108.800 0.090 0.000 2.488 44 G HA2 0.520 4.481 3.960 0.000 0.000 0.301 44 G HA3 0.520 4.481 3.960 0.000 0.000 0.301 44 G C -1.480 173.506 174.900 0.144 0.000 1.339 44 G CA -0.172 44.979 45.100 0.084 0.000 0.803 44 G HN 0.901 nan 8.290 nan 0.000 0.482 45 S N -0.910 114.881 115.700 0.152 0.000 2.536 45 S HA 0.580 5.051 4.470 0.000 0.000 0.287 45 S C -0.949 173.759 174.600 0.181 0.000 1.101 45 S CA -0.474 57.855 58.200 0.215 0.000 0.950 45 S CB 1.789 65.094 63.200 0.174 0.000 1.056 45 S HN 0.778 nan 8.310 nan 0.000 0.481 46 L N 4.577 125.921 121.223 0.203 0.000 2.281 46 L HA 0.487 4.827 4.340 0.000 0.000 0.285 46 L C 0.512 177.468 176.870 0.143 0.000 1.074 46 L CA 0.172 55.112 54.840 0.166 0.000 0.817 46 L CB 0.176 42.331 42.059 0.159 0.000 1.168 46 L HN 0.815 nan 8.230 nan 0.000 0.434 47 I N 0.979 121.630 120.570 0.136 0.000 4.139 47 I HA 0.447 4.617 4.170 0.000 0.000 0.335 47 I C -0.253 175.922 176.117 0.097 0.000 1.327 47 I CA -0.275 61.080 61.300 0.091 0.000 1.112 47 I CB -0.130 37.908 38.000 0.064 0.000 1.058 47 I HN 0.677 nan 8.210 nan 0.000 0.396 48 N N -0.192 118.594 118.700 0.143 0.000 3.261 48 N HA 0.036 4.776 4.740 0.000 0.000 0.248 48 N C 0.389 175.984 175.510 0.141 0.000 1.498 48 N CA -0.028 53.104 53.050 0.137 0.000 0.884 48 N CB 0.679 39.251 38.487 0.142 0.000 1.428 48 N HN -0.112 nan 8.380 nan 0.000 0.517 49 S N -1.311 114.457 115.700 0.113 0.000 2.500 49 S HA -0.136 4.334 4.470 0.000 0.000 0.239 49 S C 0.633 175.265 174.600 0.054 0.000 0.989 49 S CA 1.401 59.649 58.200 0.080 0.000 0.951 49 S CB -0.435 62.801 63.200 0.060 0.000 0.759 49 S HN 0.616 nan 8.310 nan 0.000 0.523 50 Q N -1.417 118.430 119.800 0.079 0.000 2.113 50 Q HA 0.313 4.653 4.340 0.000 0.000 0.225 50 Q C -1.451 174.454 176.000 -0.158 0.000 0.786 50 Q CA -0.273 55.488 55.803 -0.070 0.000 0.989 50 Q CB 0.888 29.521 28.738 -0.174 0.000 1.174 50 Q HN 0.645 nan 8.270 nan 0.000 0.470 51 W N 0.145 121.452 121.300 0.011 0.000 2.998 51 W HA 0.538 5.198 4.660 0.001 0.000 0.335 51 W C -0.925 175.607 176.519 0.022 0.000 1.110 51 W CA -0.684 56.667 57.345 0.009 0.000 1.230 51 W CB 1.529 30.986 29.460 -0.004 0.000 1.405 51 W HN -0.328 nan 8.180 nan 0.000 0.493 52 V N 3.951 124.046 119.914 0.301 0.000 2.581 52 V HA 0.545 4.665 4.120 0.000 0.000 0.303 52 V C -0.619 175.596 176.094 0.201 0.000 1.041 52 V CA -1.088 61.329 62.300 0.194 0.000 0.907 52 V CB 1.655 33.547 31.823 0.115 0.000 0.994 52 V HN 0.338 nan 8.190 nan 0.000 0.442 53 V N 4.235 124.242 119.914 0.154 0.000 2.483 53 V HA 0.889 5.009 4.120 0.000 0.000 0.295 53 V C -0.109 176.046 176.094 0.100 0.000 1.035 53 V CA 0.485 62.867 62.300 0.136 0.000 0.896 53 V CB 1.873 33.770 31.823 0.122 0.000 0.986 53 V HN 1.027 nan 8.190 nan 0.000 0.447 54 S N 4.289 120.036 115.700 0.078 0.000 2.880 54 S HA 0.897 5.367 4.470 0.000 0.000 0.308 54 S C -0.508 174.087 174.600 -0.007 0.000 1.195 54 S CA -0.075 58.143 58.200 0.029 0.000 0.866 54 S CB 1.612 64.814 63.200 0.004 0.000 1.254 54 S HN 1.672 nan 8.310 nan 0.000 0.571 55 A N 0.536 123.309 122.820 -0.080 0.000 2.303 55 A HA 0.778 5.099 4.320 0.000 0.000 0.317 55 A C 1.164 178.641 177.584 -0.178 0.000 1.149 55 A CA 0.094 52.052 52.037 -0.131 0.000 0.822 55 A CB 0.549 19.437 19.000 -0.187 0.000 1.131 55 A HN 1.392 nan 8.150 nan 0.000 0.493 56 A N 0.944 123.604 122.820 -0.266 0.000 1.978 56 A HA -0.186 4.134 4.320 0.000 0.000 0.220 56 A C 1.766 179.120 177.584 -0.383 0.000 1.170 56 A CA 1.895 53.661 52.037 -0.451 0.000 0.636 56 A CB -1.045 17.338 19.000 -1.028 0.000 0.810 56 A HN 1.111 nan 8.150 nan 0.000 0.448 57 H N -1.964 116.928 119.070 -0.298 0.000 2.561 57 H HA -0.028 4.528 4.556 0.000 0.000 0.278 57 H C 1.351 176.723 175.328 0.072 0.000 1.014 57 H CA 1.287 57.321 56.048 -0.022 0.000 1.211 57 H CB -0.645 29.178 29.762 0.101 0.000 1.365 57 H HN 0.408 nan 8.280 nan 0.000 0.594 58 c N 0.888 119.390 118.600 -0.163 0.000 2.626 58 c HA 0.065 4.635 4.570 0.000 0.000 0.266 58 c C 0.843 175.016 174.090 0.138 0.000 1.317 58 c CA -0.643 55.693 56.329 0.011 0.000 1.716 58 c CB -2.147 40.332 42.510 -0.052 0.000 1.819 58 c HN 0.550 nan 8.230 nan 0.000 0.578 59 Y N 4.296 124.602 120.300 0.010 0.000 2.721 59 Y HA 0.262 4.812 4.550 0.000 0.000 0.329 59 Y C 0.625 176.520 175.900 -0.008 0.000 1.211 59 Y CA 0.756 58.866 58.100 0.016 0.000 1.512 59 Y CB 0.009 38.460 38.460 -0.015 0.000 1.249 59 Y HN 0.432 nan 8.280 nan 0.000 0.549 60 K N 2.819 122.506 120.400 -1.188 0.000 2.615 60 K HA 0.524 4.844 4.320 0.000 0.000 0.291 60 K C -1.381 174.667 176.600 -0.919 0.000 1.017 60 K CA -0.676 55.009 56.287 -1.002 0.000 0.882 60 K CB 0.779 32.935 32.500 -0.573 0.000 1.522 60 K HN 0.587 nan 8.250 nan 0.000 0.412 61 S N -1.068 114.327 115.700 -0.508 0.000 2.693 61 S HA 0.578 5.048 4.470 0.000 0.000 0.276 61 S C 0.847 175.340 174.600 -0.178 0.000 1.192 61 S CA 0.254 58.302 58.200 -0.253 0.000 0.994 61 S CB 0.694 63.834 63.200 -0.100 0.000 1.012 61 S HN 1.645 nan 8.310 nan 0.000 0.550 62 G N 0.429 109.167 108.800 -0.102 0.000 2.272 62 G HA2 -0.194 3.766 3.960 0.000 0.000 0.280 62 G HA3 -0.194 3.766 3.960 0.000 0.000 0.280 62 G C -0.247 174.609 174.900 -0.073 0.000 1.067 62 G CA 0.187 45.237 45.100 -0.083 0.000 0.902 62 G HN 0.821 nan 8.290 nan 0.000 0.500 63 I N 0.129 120.667 120.570 -0.053 0.000 2.353 63 I HA 0.414 4.584 4.170 0.000 0.000 0.293 63 I C 0.664 176.744 176.117 -0.061 0.000 0.992 63 I CA -0.605 60.689 61.300 -0.010 0.000 1.268 63 I CB 1.596 39.617 38.000 0.035 0.000 1.387 63 I HN 0.406 nan 8.210 nan 0.000 0.478 64 Q N 6.399 126.137 119.800 -0.103 0.000 2.838 64 Q HA 0.658 4.998 4.340 0.000 0.000 0.189 64 Q C -0.969 174.921 176.000 -0.183 0.000 1.029 64 Q CA -0.798 54.922 55.803 -0.138 0.000 0.919 64 Q CB 1.546 30.174 28.738 -0.184 0.000 2.121 64 Q HN 0.574 nan 8.270 nan 0.000 0.455 65 R N 0.566 120.989 120.500 -0.129 0.000 3.008 65 R HA 0.319 4.660 4.340 0.000 0.000 0.284 65 R C -1.253 175.087 176.300 0.066 0.000 1.187 65 R CA -0.207 55.865 56.100 -0.046 0.000 1.139 65 R CB 0.577 30.686 30.300 -0.319 0.000 1.273 65 R HN 0.487 nan 8.270 nan 0.000 0.410 70 E N 0.318 120.625 120.200 0.178 0.000 2.313 70 E HA 0.402 4.752 4.350 0.000 0.000 0.272 70 E C -0.033 176.752 176.600 0.309 0.000 1.038 70 E CA -0.291 56.226 56.400 0.195 0.000 0.863 70 E CB 2.569 32.328 29.700 0.099 0.000 1.060 70 E HN 0.175 nan 8.360 nan 0.000 0.402 71 D N 1.076 121.626 120.400 0.249 0.000 3.040 71 D HA -0.027 4.613 4.640 0.000 0.000 0.221 71 D C -0.155 176.335 176.300 0.317 0.000 1.515 71 D CA -0.080 54.077 54.000 0.261 0.000 1.379 71 D CB 0.147 41.024 40.800 0.128 0.000 0.992 71 D HN 0.376 nan 8.370 nan 0.000 0.234 72 N N 0.387 119.186 118.700 0.165 0.000 2.442 72 N HA 0.142 4.882 4.740 0.000 0.000 0.265 72 N C 1.354 176.882 175.510 0.029 0.000 1.138 72 N CA -0.052 53.071 53.050 0.121 0.000 0.956 72 N CB 0.595 39.128 38.487 0.077 0.000 1.067 72 N HN 0.297 nan 8.380 nan 0.000 0.474 73 I N 0.480 120.995 120.570 -0.091 0.000 3.251 73 I HA 0.085 4.255 4.170 0.000 0.000 0.277 73 I C 0.432 176.464 176.117 -0.142 0.000 1.268 73 I CA 0.575 61.707 61.300 -0.280 0.000 1.449 73 I CB -0.105 37.478 38.000 -0.696 0.000 1.083 73 I HN 0.462 nan 8.210 nan 0.000 0.464 74 N N 0.249 118.915 118.700 -0.056 0.000 2.299 74 N HA 0.204 4.944 4.740 0.000 0.000 0.187 74 N C -0.433 175.083 175.510 0.010 0.000 1.099 74 N CA 0.133 53.172 53.050 -0.018 0.000 0.867 74 N CB 1.073 39.562 38.487 0.003 0.000 0.974 74 N HN 0.130 nan 8.380 nan 0.000 0.477 75 V N 1.118 121.044 119.914 0.020 0.000 2.638 75 V HA 0.293 4.413 4.120 0.000 0.000 0.306 75 V C -0.327 175.789 176.094 0.038 0.000 1.052 75 V CA -0.983 61.335 62.300 0.029 0.000 0.885 75 V CB 2.343 34.183 31.823 0.027 0.000 0.999 75 V HN -0.253 nan 8.190 nan 0.000 0.424 76 V N 4.496 124.430 119.914 0.033 0.000 2.439 76 V HA 0.224 4.344 4.120 0.000 0.000 0.271 76 V C 0.915 177.008 176.094 -0.003 0.000 1.040 76 V CA 0.230 62.538 62.300 0.012 0.000 1.002 76 V CB 0.807 32.618 31.823 -0.020 0.000 1.000 76 V HN 1.035 nan 8.190 nan 0.000 0.477 77 E N 3.408 123.607 120.200 -0.001 0.000 2.511 77 E HA 0.421 4.772 4.350 0.000 0.000 0.209 77 E C 0.866 177.459 176.600 -0.011 0.000 0.986 77 E CA 0.427 56.828 56.400 0.001 0.000 0.974 77 E CB 1.117 30.828 29.700 0.019 0.000 1.030 77 E HN 0.957 nan 8.360 nan 0.000 0.490 78 G N 1.633 110.415 108.800 -0.030 0.000 2.629 78 G HA2 -0.184 3.776 3.960 0.000 0.000 0.686 78 G HA3 -0.184 3.776 3.960 0.000 0.000 0.686 78 G C -0.007 174.873 174.900 -0.033 0.000 1.232 78 G CA -0.370 44.705 45.100 -0.043 0.000 0.803 78 G HN 0.074 nan 8.290 nan 0.000 0.638 79 N N -1.633 117.041 118.700 -0.043 0.000 2.962 79 N HA -0.142 4.599 4.740 0.000 0.000 0.206 79 N C 0.464 175.957 175.510 -0.028 0.000 0.907 79 N CA 2.018 55.054 53.050 -0.024 0.000 1.029 79 N CB -0.895 37.594 38.487 0.002 0.000 1.009 79 N HN 0.915 nan 8.380 nan 0.000 0.587 80 E N 1.485 121.644 120.200 -0.068 0.000 2.383 80 E HA 0.346 4.696 4.350 0.000 0.000 0.264 80 E C 0.054 176.551 176.600 -0.170 0.000 1.050 80 E CA 0.503 56.851 56.400 -0.087 0.000 0.896 80 E CB 0.572 30.165 29.700 -0.179 0.000 0.982 80 E HN 0.138 nan 8.360 nan 0.000 0.424 81 Q N 1.647 121.417 119.800 -0.050 0.000 2.269 81 Q HA 0.338 4.678 4.340 0.000 0.000 0.263 81 Q C -1.375 174.773 176.000 0.247 0.000 0.983 81 Q CA -0.550 55.241 55.803 -0.020 0.000 0.777 81 Q CB 1.251 30.002 28.738 0.021 0.000 1.273 81 Q HN 0.369 nan 8.270 nan 0.000 0.440 82 F N 3.454 123.383 119.950 -0.036 0.000 2.332 82 F HA 0.510 5.037 4.527 0.000 0.000 0.368 82 F C -0.041 175.733 175.800 -0.043 0.000 1.110 82 F CA -1.151 56.821 58.000 -0.046 0.000 1.087 82 F CB 0.445 39.416 39.000 -0.048 0.000 1.235 82 F HN 0.357 nan 8.300 nan 0.000 0.470 83 I N 2.211 122.860 120.570 0.132 0.000 2.436 83 I HA 0.282 4.452 4.170 0.000 0.000 0.289 83 I C 0.259 176.378 176.117 0.002 0.000 1.010 83 I CA -0.449 60.880 61.300 0.048 0.000 1.098 83 I CB 1.885 39.897 38.000 0.021 0.000 1.266 83 I HN 0.342 nan 8.210 nan 0.000 0.434 84 S N 3.639 119.332 115.700 -0.011 0.000 2.596 84 S HA 0.448 4.918 4.470 0.000 0.000 0.260 84 S C 0.276 174.843 174.600 -0.055 0.000 1.336 84 S CA -0.694 57.484 58.200 -0.037 0.000 0.993 84 S CB 1.011 64.191 63.200 -0.034 0.000 0.923 84 S HN 0.698 nan 8.310 nan 0.000 0.567 85 A N 1.108 123.893 122.820 -0.058 0.000 2.331 85 A HA 0.479 4.799 4.320 0.000 0.000 0.283 85 A C 1.109 178.652 177.584 -0.069 0.000 1.142 85 A CA -0.209 51.788 52.037 -0.066 0.000 0.812 85 A CB 0.279 19.252 19.000 -0.045 0.000 1.074 85 A HN 0.863 nan 8.150 nan 0.000 0.497 86 S N 1.299 116.935 115.700 -0.107 0.000 2.497 86 S HA 0.210 4.680 4.470 0.000 0.000 0.218 86 S C 0.409 174.970 174.600 -0.066 0.000 1.023 86 S CA 0.508 58.655 58.200 -0.088 0.000 0.913 86 S CB -0.265 62.866 63.200 -0.114 0.000 0.800 86 S HN 0.907 nan 8.310 nan 0.000 0.505 87 K N -0.062 120.293 120.400 -0.075 0.000 2.562 87 K HA 0.644 4.964 4.320 0.000 0.000 0.267 87 K C -1.667 174.960 176.600 0.045 0.000 0.938 87 K CA -0.668 55.618 56.287 -0.002 0.000 0.840 87 K CB 1.564 34.063 32.500 -0.001 0.000 1.390 87 K HN -0.061 nan 8.250 nan 0.000 0.428 88 S N 2.100 117.884 115.700 0.140 0.000 2.473 88 S HA 0.536 5.006 4.470 0.000 0.000 0.307 88 S C -0.478 174.237 174.600 0.192 0.000 1.094 88 S CA -0.828 57.496 58.200 0.206 0.000 1.070 88 S CB 0.551 63.962 63.200 0.352 0.000 1.019 88 S HN 0.511 nan 8.310 nan 0.000 0.480 89 I N 2.998 123.691 120.570 0.206 0.000 2.428 89 I HA 0.266 4.437 4.170 0.000 0.000 0.279 89 I C -0.439 175.805 176.117 0.213 0.000 1.040 89 I CA -0.726 60.684 61.300 0.183 0.000 1.171 89 I CB 1.107 39.232 38.000 0.207 0.000 1.312 89 I HN 0.262 nan 8.210 nan 0.000 0.470 90 V N 5.103 125.065 119.914 0.080 0.000 2.740 90 V HA -0.027 4.093 4.120 0.000 0.000 0.303 90 V C 0.886 177.067 176.094 0.145 0.000 1.054 90 V CA -0.215 62.107 62.300 0.036 0.000 1.106 90 V CB 0.487 32.226 31.823 -0.141 0.000 0.957 90 V HN 0.593 nan 8.190 nan 0.000 0.486 91 H N 7.340 126.402 119.070 -0.013 0.000 3.034 91 H HA 0.028 4.584 4.556 0.000 0.000 0.324 91 H C -1.575 173.741 175.328 -0.021 0.000 1.015 91 H CA -1.175 54.763 56.048 -0.183 0.000 1.429 91 H CB 1.525 30.958 29.762 -0.548 0.000 1.429 91 H HN 0.417 nan 8.280 nan 0.000 0.585 92 P HA -0.102 nan 4.420 nan 0.000 0.218 92 P C 0.626 177.998 177.300 0.121 0.000 1.146 92 P CA 1.220 64.331 63.100 0.018 0.000 0.813 92 P CB 0.376 32.060 31.700 -0.026 0.000 0.778 93 S N -2.658 113.213 115.700 0.284 0.000 2.575 93 S HA 0.099 4.569 4.470 0.000 0.000 0.237 93 S C 0.140 174.822 174.600 0.137 0.000 0.975 93 S CA -0.587 57.720 58.200 0.178 0.000 0.960 93 S CB -0.807 62.483 63.200 0.149 0.000 0.822 93 S HN 0.119 nan 8.310 nan 0.000 0.472 94 Y N 4.058 124.391 120.300 0.054 0.000 2.717 94 Y HA 0.220 4.771 4.550 0.001 0.000 0.330 94 Y C 0.056 175.939 175.900 -0.028 0.000 1.217 94 Y CA -0.465 57.621 58.100 -0.024 0.000 1.506 94 Y CB 0.177 38.634 38.460 -0.005 0.000 1.268 94 Y HN 0.107 nan 8.280 nan 0.000 0.561 95 N N 3.606 121.899 118.700 -0.679 0.000 2.407 95 N HA 0.114 4.854 4.740 0.000 0.000 0.277 95 N C 0.016 174.968 175.510 -0.929 0.000 0.995 95 N CA 0.114 52.770 53.050 -0.657 0.000 0.903 95 N CB 1.604 39.895 38.487 -0.327 0.000 1.218 95 N HN 0.755 nan 8.380 nan 0.000 0.487 96 S N 3.021 118.218 115.700 -0.838 0.000 2.453 96 S HA -0.057 4.414 4.470 0.000 0.000 0.231 96 S C 1.225 175.635 174.600 -0.317 0.000 1.005 96 S CA 0.399 58.277 58.200 -0.537 0.000 0.949 96 S CB -0.073 62.996 63.200 -0.218 0.000 0.774 96 S HN 0.639 nan 8.310 nan 0.000 0.510 97 N N 2.122 120.649 118.700 -0.287 0.000 2.171 97 N HA -0.082 4.658 4.740 0.000 0.000 0.184 97 N C 1.994 177.330 175.510 -0.289 0.000 1.021 97 N CA 1.961 54.870 53.050 -0.235 0.000 0.854 97 N CB -0.687 37.694 38.487 -0.176 0.000 0.994 97 N HN 0.742 nan 8.380 nan 0.000 0.426 98 T N -0.985 113.389 114.554 -0.300 0.000 3.035 98 T HA 0.206 4.556 4.350 0.000 0.000 0.259 98 T C 1.232 175.681 174.700 -0.419 0.000 1.078 98 T CA 0.091 61.989 62.100 -0.336 0.000 1.132 98 T CB -0.028 68.705 68.868 -0.225 0.000 0.900 98 T HN 0.229 nan 8.240 nan 0.000 0.480 99 L N -0.072 120.956 121.223 -0.325 0.000 4.613 99 L HA -0.145 4.195 4.340 0.000 0.000 0.409 99 L C 0.044 176.903 176.870 -0.019 0.000 1.100 99 L CA 0.020 54.769 54.840 -0.151 0.000 1.029 99 L CB -2.484 39.410 42.059 -0.275 0.000 2.137 99 L HN 0.368 nan 8.230 nan 0.000 0.713 100 N N 1.775 120.427 118.700 -0.080 0.000 2.530 100 N HA 0.218 4.958 4.740 0.000 0.000 0.273 100 N C 0.792 176.326 175.510 0.040 0.000 1.173 100 N CA 0.570 53.620 53.050 0.001 0.000 0.967 100 N CB 0.373 38.835 38.487 -0.042 0.000 1.109 100 N HN 0.235 nan 8.380 nan 0.000 0.453 101 N N 0.816 119.532 118.700 0.026 0.000 2.780 101 N HA -0.223 4.517 4.740 0.000 0.000 0.248 101 N C -1.245 174.202 175.510 -0.105 0.000 1.102 101 N CA 0.512 53.462 53.050 -0.167 0.000 0.697 101 N CB -1.308 36.977 38.487 -0.337 0.000 1.028 101 N HN 0.680 nan 8.380 nan 0.000 0.554 102 D N 1.264 121.666 120.400 0.003 0.000 2.671 102 D HA 0.370 5.010 4.640 0.000 0.000 0.228 102 D C 0.020 176.232 176.300 -0.147 0.000 1.102 102 D CA 0.067 54.083 54.000 0.027 0.000 1.044 102 D CB -0.211 40.729 40.800 0.233 0.000 1.113 102 D HN 0.492 nan 8.370 nan 0.000 0.480 103 I N 1.720 122.126 120.570 -0.274 0.000 2.722 103 I HA 0.474 4.645 4.170 0.000 0.000 0.295 103 I C -1.636 174.434 176.117 -0.077 0.000 1.161 103 I CA -0.998 60.160 61.300 -0.236 0.000 1.032 103 I CB 1.636 39.339 38.000 -0.496 0.000 1.244 103 I HN 0.148 nan 8.210 nan 0.000 0.421 104 M N 7.586 127.225 119.600 0.065 0.000 2.470 104 M HA 0.560 5.041 4.480 0.000 0.000 0.285 104 M C -2.316 174.126 176.300 0.236 0.000 1.213 104 M CA -0.587 54.814 55.300 0.168 0.000 0.901 104 M CB 2.323 34.971 32.600 0.080 0.000 1.718 104 M HN 0.504 nan 8.290 nan 0.000 0.469 105 L N 4.640 126.039 121.223 0.292 0.000 2.341 105 L HA 0.624 4.965 4.340 0.000 0.000 0.278 105 L C -1.093 175.985 176.870 0.346 0.000 1.005 105 L CA -0.714 54.311 54.840 0.308 0.000 0.818 105 L CB 2.022 44.220 42.059 0.232 0.000 1.259 105 L HN 0.668 nan 8.230 nan 0.000 0.418 106 I N 2.759 123.511 120.570 0.303 0.000 2.354 106 I HA 0.322 4.492 4.170 0.000 0.000 0.292 106 I C -0.044 176.053 176.117 -0.033 0.000 0.989 106 I CA -0.641 60.742 61.300 0.139 0.000 1.188 106 I CB 1.753 39.795 38.000 0.069 0.000 1.342 106 I HN 0.510 nan 8.210 nan 0.000 0.457 107 K N 6.514 126.676 120.400 -0.396 0.000 2.234 107 K HA 0.485 4.805 4.320 0.000 0.000 0.282 107 K C -0.763 175.572 176.600 -0.442 0.000 1.039 107 K CA -0.448 55.322 56.287 -0.863 0.000 0.928 107 K CB 0.791 32.633 32.500 -1.097 0.000 1.039 107 K HN 0.520 nan 8.250 nan 0.000 0.470 108 L N 4.314 125.299 121.223 -0.398 0.000 2.395 108 L HA 0.170 4.510 4.340 0.000 0.000 0.269 108 L C 1.645 178.395 176.870 -0.200 0.000 1.133 108 L CA -0.208 54.506 54.840 -0.211 0.000 0.812 108 L CB 1.074 43.047 42.059 -0.142 0.000 1.125 108 L HN 0.763 nan 8.230 nan 0.000 0.452 109 K N 0.966 121.290 120.400 -0.128 0.000 2.097 109 K HA -0.043 4.277 4.320 0.000 0.000 0.205 109 K C 0.230 176.781 176.600 -0.081 0.000 1.050 109 K CA 0.913 57.141 56.287 -0.098 0.000 0.938 109 K CB 0.311 32.772 32.500 -0.065 0.000 0.718 109 K HN 0.709 nan 8.250 nan 0.000 0.442 110 S N -0.547 115.112 115.700 -0.067 0.000 2.634 110 S HA 0.603 5.074 4.470 0.000 0.000 0.296 110 S C -0.996 173.573 174.600 -0.053 0.000 1.104 110 S CA -0.907 57.261 58.200 -0.052 0.000 0.920 110 S CB 1.820 65.002 63.200 -0.030 0.000 1.111 110 S HN 0.333 nan 8.310 nan 0.000 0.493 111 A N 0.783 123.581 122.820 -0.038 0.000 2.407 111 A HA 0.671 4.991 4.320 0.000 0.000 0.248 111 A C 0.491 178.071 177.584 -0.007 0.000 1.082 111 A CA -0.182 51.842 52.037 -0.022 0.000 0.785 111 A CB -0.350 18.647 19.000 -0.005 0.000 1.020 111 A HN 1.141 nan 8.150 nan 0.000 0.489 112 A N 1.511 124.335 122.820 0.007 0.000 2.322 112 A HA 0.554 4.874 4.320 0.000 0.000 0.269 112 A C 0.535 178.130 177.584 0.019 0.000 1.094 112 A CA -0.256 51.792 52.037 0.018 0.000 0.807 112 A CB 0.094 19.114 19.000 0.034 0.000 1.047 112 A HN 0.966 nan 8.150 nan 0.000 0.487 113 S N 1.692 117.402 115.700 0.016 0.000 2.400 113 S HA 0.365 4.835 4.470 0.000 0.000 0.295 113 S C -0.049 174.565 174.600 0.023 0.000 1.113 113 S CA -0.291 57.918 58.200 0.014 0.000 1.064 113 S CB -0.312 62.891 63.200 0.005 0.000 0.990 113 S HN 0.478 nan 8.310 nan 0.000 0.502 114 L N 4.400 125.640 121.223 0.029 0.000 2.397 114 L HA 0.411 4.751 4.340 0.000 0.000 0.271 114 L C 0.441 177.328 176.870 0.029 0.000 1.148 114 L CA -0.350 54.512 54.840 0.036 0.000 0.825 114 L CB 0.156 42.241 42.059 0.043 0.000 1.117 114 L HN 0.706 nan 8.230 nan 0.000 0.456 115 N N -1.068 117.651 118.700 0.031 0.000 3.526 115 N HA 0.108 4.848 4.740 0.000 0.000 0.328 115 N C 0.136 175.663 175.510 0.030 0.000 1.601 115 N CA -0.214 52.851 53.050 0.025 0.000 0.834 115 N CB 0.413 38.910 38.487 0.018 0.000 1.983 115 N HN 0.314 nan 8.380 nan 0.000 0.579 116 S N -1.570 114.145 115.700 0.024 0.000 2.522 116 S HA 0.047 4.517 4.470 0.000 0.000 0.227 116 S C 0.687 175.303 174.600 0.026 0.000 0.986 116 S CA 0.205 58.421 58.200 0.026 0.000 0.929 116 S CB -0.347 62.865 63.200 0.021 0.000 0.769 116 S HN 0.497 nan 8.310 nan 0.000 0.529 117 R N 0.491 121.006 120.500 0.025 0.000 2.335 117 R HA 0.383 4.724 4.340 0.000 0.000 0.210 117 R C -0.452 175.866 176.300 0.030 0.000 0.892 117 R CA 0.170 56.284 56.100 0.022 0.000 1.048 117 R CB 0.284 30.595 30.300 0.019 0.000 1.067 117 R HN 0.389 nan 8.270 nan 0.000 0.524 118 V N 1.137 121.074 119.914 0.039 0.000 2.462 118 V HA 0.702 4.822 4.120 0.000 0.000 0.288 118 V C -0.594 175.540 176.094 0.067 0.000 1.020 118 V CA -0.972 61.359 62.300 0.053 0.000 0.857 118 V CB 1.455 33.308 31.823 0.051 0.000 1.013 118 V HN 0.248 nan 8.190 nan 0.000 0.431 119 A N 3.367 126.242 122.820 0.093 0.000 2.556 119 A HA 0.981 5.301 4.320 0.000 0.000 0.294 119 A C -0.163 177.511 177.584 0.151 0.000 1.091 119 A CA -0.249 51.852 52.037 0.108 0.000 0.704 119 A CB 2.145 21.208 19.000 0.105 0.000 1.300 119 A HN 1.019 nan 8.150 nan 0.000 0.406 120 S N 0.031 115.802 115.700 0.119 0.000 2.713 120 S HA 0.779 5.249 4.470 0.000 0.000 0.283 120 S C -0.345 174.304 174.600 0.081 0.000 1.161 120 S CA -0.416 57.856 58.200 0.121 0.000 0.999 120 S CB 1.156 64.411 63.200 0.091 0.000 1.039 120 S HN 1.367 nan 8.310 nan 0.000 0.548 121 I N 1.097 121.664 120.570 -0.004 0.000 2.493 121 I HA 0.498 4.668 4.170 0.000 0.000 0.298 121 I C -0.155 175.896 176.117 -0.110 0.000 0.998 121 I CA -0.214 60.981 61.300 -0.176 0.000 1.137 121 I CB 1.930 39.585 38.000 -0.574 0.000 1.310 121 I HN 0.815 nan 8.210 nan 0.000 0.445 122 S N 6.429 122.071 115.700 -0.098 0.000 2.585 122 S HA 0.472 4.942 4.470 0.000 0.000 0.273 122 S C -0.050 174.516 174.600 -0.055 0.000 1.339 122 S CA -0.559 57.607 58.200 -0.057 0.000 1.028 122 S CB 0.413 63.587 63.200 -0.043 0.000 0.906 122 S HN 0.490 nan 8.310 nan 0.000 0.528 123 L N 3.260 124.467 121.223 -0.028 0.000 2.421 123 L HA 0.430 4.770 4.340 0.000 0.000 0.263 123 L C -1.933 174.931 176.870 -0.010 0.000 1.122 123 L CA -2.001 52.833 54.840 -0.010 0.000 0.804 123 L CB 0.390 42.453 42.059 0.006 0.000 1.150 123 L HN 0.395 nan 8.230 nan 0.000 0.457 124 P HA 0.236 nan 4.420 nan 0.000 0.282 124 P C -0.857 176.441 177.300 -0.004 0.000 1.259 124 P CA -0.426 62.669 63.100 -0.009 0.000 0.826 124 P CB 1.259 32.953 31.700 -0.011 0.000 1.064 128 c N 2.289 120.863 118.600 -0.043 0.000 2.652 128 c HA 0.760 5.330 4.570 0.000 0.000 0.412 128 c C 1.491 175.523 174.090 -0.097 0.000 1.294 128 c CA 0.284 56.572 56.329 -0.069 0.000 2.127 128 c CB -0.335 42.141 42.510 -0.058 0.000 2.691 128 c HN 1.115 nan 8.230 nan 0.000 0.615 129 A N 3.034 125.761 122.820 -0.156 0.000 2.354 129 A HA 0.584 4.905 4.320 0.000 0.000 0.269 129 A C 0.502 177.977 177.584 -0.180 0.000 1.109 129 A CA -0.115 51.816 52.037 -0.177 0.000 0.800 129 A CB 0.310 19.147 19.000 -0.272 0.000 1.045 129 A HN 1.089 nan 8.150 nan 0.000 0.489 133 G N 0.300 109.065 108.800 -0.059 0.000 2.268 133 G HA2 -0.111 3.849 3.960 0.000 0.000 0.240 133 G HA3 -0.111 3.849 3.960 0.000 0.000 0.240 133 G C 0.580 175.444 174.900 -0.061 0.000 1.010 133 G CA 0.723 45.791 45.100 -0.054 0.000 0.618 133 G HN 1.799 nan 8.290 nan 0.000 0.516 134 T N 1.682 116.190 114.554 -0.077 0.000 2.928 134 T HA 0.441 4.792 4.350 0.000 0.000 0.305 134 T C 0.287 174.944 174.700 -0.073 0.000 1.035 134 T CA 0.557 62.611 62.100 -0.078 0.000 1.145 134 T CB 1.543 70.348 68.868 -0.106 0.000 0.963 134 T HN 0.434 nan 8.240 nan 0.000 0.545 135 Q N 1.298 121.069 119.800 -0.049 0.000 2.243 135 Q HA 0.502 4.842 4.340 0.000 0.000 0.252 135 Q C -0.942 175.042 176.000 -0.027 0.000 0.909 135 Q CA -0.198 55.587 55.803 -0.031 0.000 0.922 135 Q CB 0.601 29.334 28.738 -0.008 0.000 1.215 135 Q HN 0.842 nan 8.270 nan 0.000 0.427 136 c N 1.994 120.583 118.600 -0.019 0.000 3.213 136 c HA 0.708 5.278 4.570 0.000 0.000 0.319 136 c C -1.297 172.802 174.090 0.016 0.000 1.386 136 c CA -0.970 55.351 56.329 -0.013 0.000 1.494 136 c CB 1.398 43.884 42.510 -0.040 0.000 1.905 136 c HN 0.829 nan 8.230 nan 0.000 0.456 137 L N 1.928 123.167 121.223 0.028 0.000 2.349 137 L HA 0.697 5.037 4.340 0.000 0.000 0.278 137 L C -0.930 175.956 176.870 0.027 0.000 0.996 137 L CA -0.055 54.813 54.840 0.047 0.000 0.825 137 L CB 0.605 42.713 42.059 0.083 0.000 1.243 137 L HN 0.564 nan 8.230 nan 0.000 0.412 138 I N 4.203 124.769 120.570 -0.007 0.000 2.359 138 I HA 0.550 4.720 4.170 0.000 0.000 0.294 138 I C -0.152 175.928 176.117 -0.061 0.000 0.987 138 I CA -0.330 60.958 61.300 -0.020 0.000 1.225 138 I CB 1.604 39.591 38.000 -0.022 0.000 1.366 138 I HN 0.724 nan 8.210 nan 0.000 0.466 139 S N 3.622 119.274 115.700 -0.080 0.000 2.569 139 S HA 0.993 5.464 4.470 0.000 0.000 0.280 139 S C -0.439 174.032 174.600 -0.215 0.000 1.111 139 S CA -0.826 57.251 58.200 -0.205 0.000 0.887 139 S CB 2.569 65.612 63.200 -0.262 0.000 1.095 139 S HN 1.046 nan 8.310 nan 0.000 0.476 140 G N -0.234 108.360 108.800 -0.342 0.000 2.368 140 G HA2 0.430 4.390 3.960 0.000 0.000 0.293 140 G HA3 0.430 4.390 3.960 0.000 0.000 0.293 140 G C -1.443 173.278 174.900 -0.299 0.000 1.467 140 G CA -0.801 44.166 45.100 -0.222 0.000 0.804 140 G HN 0.641 nan 8.290 nan 0.000 0.535 141 W N 1.265 122.496 121.300 -0.115 0.000 2.926 141 W HA 0.376 5.036 4.660 0.000 0.000 0.419 141 W C 1.068 177.605 176.519 0.030 0.000 0.993 141 W CA -0.179 57.061 57.345 -0.176 0.000 2.025 141 W CB 1.002 30.133 29.460 -0.549 0.000 1.152 141 W HN 0.825 nan 8.180 nan 0.000 0.659 142 G N 1.206 110.190 108.800 0.307 0.000 2.631 142 G HA2 -0.094 3.866 3.960 0.000 0.000 0.271 142 G HA3 -0.094 3.866 3.960 0.000 0.000 0.271 142 G C 0.134 175.202 174.900 0.281 0.000 1.302 142 G CA -0.348 44.987 45.100 0.392 0.000 1.002 142 G HN -0.066 nan 8.290 nan 0.000 0.519 143 N N -0.738 118.053 118.700 0.151 0.000 2.407 143 N HA 0.000 4.740 4.740 0.000 0.000 0.250 143 N C 1.578 177.044 175.510 -0.072 0.000 1.236 143 N CA 0.755 53.687 53.050 -0.195 0.000 0.879 143 N CB 0.979 39.332 38.487 -0.223 0.000 1.088 143 N HN 0.484 nan 8.380 nan 0.000 0.450 144 T N -1.194 113.300 114.554 -0.101 0.000 3.069 144 T HA 0.256 4.606 4.350 0.000 0.000 0.252 144 T C 0.158 174.828 174.700 -0.050 0.000 1.053 144 T CA 0.117 62.186 62.100 -0.051 0.000 0.964 144 T CB 0.321 69.167 68.868 -0.036 0.000 1.005 144 T HN 0.135 nan 8.240 nan 0.000 0.532 145 K N 1.202 121.557 120.400 -0.074 0.000 2.274 145 K HA 0.625 4.945 4.320 0.000 0.000 0.262 145 K C 0.864 177.441 176.600 -0.038 0.000 0.961 145 K CA -0.760 55.494 56.287 -0.055 0.000 0.833 145 K CB 1.696 34.158 32.500 -0.064 0.000 1.102 145 K HN -0.045 nan 8.250 nan 0.000 0.436 146 S N 0.975 116.663 115.700 -0.019 0.000 2.387 146 S HA -0.031 4.439 4.470 0.000 0.000 0.226 146 S C 0.507 175.106 174.600 -0.002 0.000 1.026 146 S CA 0.877 59.075 58.200 -0.004 0.000 0.972 146 S CB 0.129 63.330 63.200 0.001 0.000 0.814 146 S HN 0.478 nan 8.310 nan 0.000 0.477 147 S N 0.235 115.931 115.700 -0.007 0.000 2.399 147 S HA 0.639 5.109 4.470 0.000 0.000 0.215 147 S C -0.210 174.383 174.600 -0.012 0.000 1.456 147 S CA 0.145 58.343 58.200 -0.004 0.000 1.199 147 S CB 0.070 63.270 63.200 -0.000 0.000 1.063 147 S HN 0.773 nan 8.310 nan 0.000 0.476 148 G N 1.876 110.666 108.800 -0.017 0.000 2.325 148 G HA2 0.147 4.108 3.960 0.000 0.000 0.285 148 G HA3 0.147 4.108 3.960 0.000 0.000 0.285 148 G C -1.129 173.738 174.900 -0.055 0.000 1.303 148 G CA -0.573 44.511 45.100 -0.026 0.000 0.970 148 G HN 0.501 nan 8.290 nan 0.000 0.490 149 T N 0.712 115.223 114.554 -0.071 0.000 2.892 149 T HA 0.665 5.016 4.350 0.000 0.000 0.311 149 T C -0.570 174.017 174.700 -0.188 0.000 1.033 149 T CA 0.156 62.168 62.100 -0.146 0.000 0.991 149 T CB 1.204 70.037 68.868 -0.059 0.000 0.981 149 T HN 1.144 nan 8.240 nan 0.000 0.457 150 S N 3.326 118.824 115.700 -0.336 0.000 2.673 150 S HA 0.487 4.958 4.470 0.000 0.000 0.256 150 S C -1.332 173.094 174.600 -0.290 0.000 1.141 150 S CA -0.571 57.499 58.200 -0.216 0.000 1.109 150 S CB 0.186 63.326 63.200 -0.100 0.000 1.101 150 S HN 0.508 nan 8.310 nan 0.000 0.471 151 Y N 4.325 124.665 120.300 0.066 0.000 2.304 151 Y HA 0.476 5.026 4.550 0.000 0.000 0.328 151 Y C -1.604 174.342 175.900 0.076 0.000 1.123 151 Y CA -1.597 56.553 58.100 0.083 0.000 1.218 151 Y CB 0.534 39.053 38.460 0.099 0.000 1.207 151 Y HN 0.477 nan 8.280 nan 0.000 0.495 152 P HA 0.224 nan 4.420 nan 0.000 0.281 152 P C -0.318 177.111 177.300 0.215 0.000 1.264 152 P CA -0.348 62.861 63.100 0.181 0.000 0.824 152 P CB 1.618 33.403 31.700 0.142 0.000 1.092 153 D N -0.800 119.700 120.400 0.166 0.000 2.197 153 D HA -0.000 4.640 4.640 0.000 0.000 0.212 153 D C 0.702 177.156 176.300 0.257 0.000 0.963 153 D CA 0.915 55.009 54.000 0.156 0.000 0.864 153 D CB -0.026 40.834 40.800 0.099 0.000 1.009 153 D HN 0.256 nan 8.370 nan 0.000 0.479 154 V N -0.215 119.830 119.914 0.218 0.000 2.997 154 V HA 0.395 4.515 4.120 0.000 0.000 0.311 154 V C 0.158 176.290 176.094 0.064 0.000 1.066 154 V CA -1.178 61.246 62.300 0.208 0.000 1.039 154 V CB 1.447 33.325 31.823 0.092 0.000 1.081 154 V HN -0.082 nan 8.190 nan 0.000 0.467 155 L N 3.247 124.390 121.223 -0.134 0.000 2.410 155 L HA 0.417 4.757 4.340 0.000 0.000 0.273 155 L C 0.258 176.875 176.870 -0.421 0.000 1.152 155 L CA 0.557 54.985 54.840 -0.686 0.000 0.855 155 L CB 0.038 41.658 42.059 -0.732 0.000 1.129 155 L HN 0.764 nan 8.230 nan 0.000 0.463 156 K N 3.861 123.990 120.400 -0.451 0.000 2.166 156 K HA 0.577 4.897 4.320 0.000 0.000 0.245 156 K C -1.064 175.280 176.600 -0.428 0.000 0.967 156 K CA -0.452 55.620 56.287 -0.358 0.000 0.863 156 K CB 1.686 34.046 32.500 -0.233 0.000 1.107 156 K HN 0.598 nan 8.250 nan 0.000 0.436 157 c N 1.251 119.507 118.600 -0.574 0.000 2.898 157 c HA 0.703 5.273 4.570 0.000 0.000 0.304 157 c C -1.183 172.554 174.090 -0.589 0.000 1.237 157 c CA -0.830 55.109 56.329 -0.650 0.000 1.529 157 c CB 1.520 43.466 42.510 -0.940 0.000 2.021 157 c HN 0.798 nan 8.230 nan 0.000 0.474 158 L N 2.604 123.684 121.223 -0.239 0.000 2.614 158 L HA 0.457 4.797 4.340 0.000 0.000 0.264 158 L C -1.087 175.852 176.870 0.115 0.000 0.940 158 L CA -0.162 54.682 54.840 0.005 0.000 0.903 158 L CB 1.090 43.166 42.059 0.027 0.000 1.306 158 L HN 0.609 nan 8.230 nan 0.000 0.410 159 K N 4.040 124.574 120.400 0.224 0.000 2.205 159 K HA 0.856 5.176 4.320 0.000 0.000 0.279 159 K C -0.723 176.004 176.600 0.212 0.000 1.027 159 K CA -0.297 56.102 56.287 0.187 0.000 0.932 159 K CB 1.713 34.325 32.500 0.186 0.000 1.032 159 K HN 0.724 nan 8.250 nan 0.000 0.466 160 A N 3.955 126.835 122.820 0.100 0.000 2.540 160 A HA 0.504 4.824 4.320 0.000 0.000 0.297 160 A C -2.860 174.665 177.584 -0.097 0.000 1.056 160 A CA -1.329 50.710 52.037 0.004 0.000 0.700 160 A CB 1.694 20.724 19.000 0.051 0.000 1.280 160 A HN 0.396 nan 8.150 nan 0.000 0.398 161 P HA 0.573 nan 4.420 nan 0.000 0.284 161 P C -0.573 176.671 177.300 -0.094 0.000 1.258 161 P CA -0.415 62.605 63.100 -0.133 0.000 0.824 161 P CB 0.803 32.409 31.700 -0.156 0.000 1.038 162 I N 2.061 122.595 120.570 -0.059 0.000 2.496 162 I HA 0.108 4.278 4.170 0.000 0.000 0.285 162 I C 0.897 177.017 176.117 0.005 0.000 1.080 162 I CA -0.225 61.076 61.300 0.003 0.000 1.404 162 I CB 0.039 37.941 38.000 -0.162 0.000 1.403 162 I HN 0.096 nan 8.210 nan 0.000 0.539 163 L N 5.000 126.266 121.223 0.072 0.000 2.439 163 L HA 0.326 4.666 4.340 0.000 0.000 0.259 163 L C 0.784 177.682 176.870 0.047 0.000 1.129 163 L CA -0.592 54.271 54.840 0.038 0.000 0.803 163 L CB 1.277 43.368 42.059 0.054 0.000 1.161 163 L HN 0.692 nan 8.230 nan 0.000 0.462 164 S N -1.319 114.398 115.700 0.028 0.000 2.584 164 S HA -0.059 4.411 4.470 0.000 0.000 0.270 164 S C 0.721 175.352 174.600 0.053 0.000 1.346 164 S CA -0.438 57.779 58.200 0.029 0.000 1.018 164 S CB 0.993 64.203 63.200 0.015 0.000 0.899 164 S HN 0.815 nan 8.310 nan 0.000 0.542 165 D N 1.255 121.686 120.400 0.052 0.000 2.219 165 D HA -0.162 4.478 4.640 0.000 0.000 0.205 165 D C 1.878 178.214 176.300 0.060 0.000 0.970 165 D CA 1.488 55.529 54.000 0.068 0.000 0.851 165 D CB -0.221 40.613 40.800 0.058 0.000 0.943 165 D HN 0.709 nan 8.370 nan 0.000 0.488 166 S N 0.169 115.894 115.700 0.042 0.000 2.353 166 S HA -0.147 4.323 4.470 0.000 0.000 0.222 166 S C 2.268 176.890 174.600 0.037 0.000 1.035 166 S CA 1.495 59.715 58.200 0.035 0.000 1.025 166 S CB -0.545 62.669 63.200 0.023 0.000 0.902 166 S HN 0.126 nan 8.310 nan 0.000 0.440 167 S N 0.522 116.243 115.700 0.035 0.000 2.406 167 S HA -0.055 4.415 4.470 0.000 0.000 0.228 167 S C 2.119 176.746 174.600 0.045 0.000 1.020 167 S CA 0.818 59.036 58.200 0.029 0.000 0.965 167 S CB -0.840 62.373 63.200 0.022 0.000 0.798 167 S HN 0.746 nan 8.310 nan 0.000 0.488 168 c N 1.972 120.617 118.600 0.076 0.000 2.429 168 c HA -0.003 4.567 4.570 0.000 0.000 0.277 168 c C 2.457 176.636 174.090 0.148 0.000 1.262 168 c CA 0.986 57.388 56.329 0.122 0.000 1.733 168 c CB -0.948 41.640 42.510 0.130 0.000 2.010 168 c HN 0.462 nan 8.230 nan 0.000 0.483 169 K N 1.250 121.716 120.400 0.111 0.000 2.155 169 K HA -0.056 4.265 4.320 0.000 0.000 0.203 169 K C 2.249 178.894 176.600 0.075 0.000 1.052 169 K CA 1.601 57.955 56.287 0.111 0.000 0.948 169 K CB -0.181 32.371 32.500 0.086 0.000 0.728 169 K HN 0.693 nan 8.250 nan 0.000 0.448 170 S N -0.125 115.598 115.700 0.040 0.000 2.515 170 S HA 0.042 4.512 4.470 0.000 0.000 0.231 170 S C 1.952 176.531 174.600 -0.035 0.000 0.987 170 S CA 0.636 58.842 58.200 0.010 0.000 0.936 170 S CB 0.082 63.285 63.200 0.004 0.000 0.766 170 S HN 0.225 nan 8.310 nan 0.000 0.528 171 A N -0.101 122.676 122.820 -0.072 0.000 2.030 171 A HA 0.376 4.697 4.320 0.000 0.000 0.215 171 A C 0.338 177.657 177.584 -0.442 0.000 1.164 171 A CA 0.228 52.102 52.037 -0.272 0.000 0.697 171 A CB -0.194 18.606 19.000 -0.333 0.000 0.827 171 A HN 0.599 nan 8.150 nan 0.000 0.457 172 Y N -0.124 120.206 120.300 0.051 0.000 2.490 172 Y HA 0.305 4.855 4.550 -0.000 0.000 0.346 172 Y C -2.767 173.193 175.900 0.100 0.000 1.023 172 Y CA -3.140 55.021 58.100 0.102 0.000 1.142 172 Y CB 0.561 39.124 38.460 0.171 0.000 1.126 172 Y HN 0.093 nan 8.280 nan 0.000 0.647 173 P HA 0.093 nan 4.420 nan 0.000 0.264 173 P C 1.119 178.490 177.300 0.119 0.000 1.193 173 P CA 1.480 64.647 63.100 0.112 0.000 0.763 173 P CB 0.969 32.705 31.700 0.061 0.000 0.810 174 G N 3.484 112.343 108.800 0.098 0.000 2.189 174 G HA2 -0.335 3.626 3.960 0.000 0.000 0.267 174 G HA3 -0.335 3.626 3.960 0.000 0.000 0.267 174 G C 0.635 175.586 174.900 0.085 0.000 0.975 174 G CA 0.587 45.733 45.100 0.075 0.000 0.644 174 G HN 0.588 nan 8.290 nan 0.000 0.537 175 Q N -0.526 119.366 119.800 0.154 0.000 2.247 175 Q HA 0.435 4.775 4.340 0.000 0.000 0.211 175 Q C 0.620 176.745 176.000 0.209 0.000 0.861 175 Q CA -0.038 55.854 55.803 0.148 0.000 0.949 175 Q CB 1.062 29.882 28.738 0.136 0.000 1.115 175 Q HN 0.490 nan 8.270 nan 0.000 0.507 176 I N 2.533 123.223 120.570 0.201 0.000 2.315 176 I HA 0.201 4.371 4.170 0.000 0.000 0.291 176 I C 0.693 176.882 176.117 0.121 0.000 1.006 176 I CA -0.228 61.181 61.300 0.183 0.000 1.265 176 I CB 0.753 38.851 38.000 0.165 0.000 1.387 176 I HN 0.081 nan 8.210 nan 0.000 0.475 177 T N 1.409 116.030 114.554 0.112 0.000 2.897 177 T HA 0.225 4.576 4.350 0.000 0.000 0.278 177 T C 1.174 175.922 174.700 0.080 0.000 0.981 177 T CA -0.336 61.809 62.100 0.076 0.000 0.973 177 T CB 1.202 70.106 68.868 0.060 0.000 1.092 177 T HN 0.585 nan 8.240 nan 0.000 0.543 178 S N 0.075 115.808 115.700 0.055 0.000 2.603 178 S HA -0.019 4.451 4.470 0.000 0.000 0.229 178 S C 0.784 175.423 174.600 0.066 0.000 0.972 178 S CA -0.064 58.169 58.200 0.054 0.000 0.935 178 S CB -0.681 62.533 63.200 0.022 0.000 0.769 178 S HN 0.673 nan 8.310 nan 0.000 0.536 179 N N 1.024 119.777 118.700 0.088 0.000 2.279 179 N HA 0.410 5.150 4.740 0.000 0.000 0.226 179 N C -0.507 175.123 175.510 0.200 0.000 1.126 179 N CA 0.200 53.335 53.050 0.142 0.000 0.846 179 N CB 0.290 38.878 38.487 0.167 0.000 1.050 179 N HN 0.550 nan 8.380 nan 0.000 0.502 180 M N 0.035 119.740 119.600 0.176 0.000 2.575 180 M HA 0.503 4.983 4.480 0.000 0.000 0.284 180 M C -1.324 175.100 176.300 0.207 0.000 1.253 180 M CA -1.038 54.344 55.300 0.137 0.000 0.861 180 M CB 2.658 35.312 32.600 0.089 0.000 1.733 180 M HN -0.030 nan 8.290 nan 0.000 0.462 181 F N -1.309 118.690 119.950 0.081 0.000 2.645 181 F HA 0.859 5.386 4.527 -0.000 0.000 0.310 181 F C -1.641 174.214 175.800 0.092 0.000 1.102 181 F CA -1.147 56.899 58.000 0.077 0.000 0.952 181 F CB 0.942 39.987 39.000 0.075 0.000 1.326 181 F HN 0.534 nan 8.300 nan 0.000 0.456 182 c N 2.026 120.767 118.600 0.234 0.000 2.435 182 c HA 0.948 5.518 4.570 0.000 0.000 0.333 182 c C -0.071 174.215 174.090 0.327 0.000 1.202 182 c CA -0.256 56.158 56.329 0.143 0.000 1.830 182 c CB 0.788 43.366 42.510 0.113 0.000 2.326 182 c HN 1.070 nan 8.230 nan 0.000 0.507 183 A N 2.204 125.214 122.820 0.316 0.000 2.530 183 A HA 0.645 4.965 4.320 0.000 0.000 0.279 183 A C -1.449 176.208 177.584 0.120 0.000 1.109 183 A CA -0.349 51.808 52.037 0.199 0.000 0.763 183 A CB 0.233 19.295 19.000 0.103 0.000 1.257 183 A HN 0.779 nan 8.150 nan 0.000 0.424 184 Y N 2.486 122.823 120.300 0.061 0.000 2.327 184 Y HA 0.314 4.865 4.550 0.001 0.000 0.336 184 Y C 1.301 177.221 175.900 0.032 0.000 1.035 184 Y CA -0.421 57.704 58.100 0.042 0.000 1.165 184 Y CB 1.136 39.618 38.460 0.036 0.000 1.181 184 Y HN 0.629 nan 8.280 nan 0.000 0.494 185 L N 1.674 122.975 121.223 0.131 0.000 2.376 185 L HA -0.095 4.245 4.340 0.000 0.000 0.219 185 L C 1.296 178.213 176.870 0.078 0.000 1.133 185 L CA 0.848 55.734 54.840 0.077 0.000 0.816 185 L CB -0.140 41.942 42.059 0.039 0.000 0.933 185 L HN 0.672 nan 8.230 nan 0.000 0.449 186 E N 0.631 120.896 120.200 0.109 0.000 2.204 186 E HA 0.057 4.407 4.350 0.000 0.000 0.194 186 E C 0.944 177.578 176.600 0.057 0.000 0.989 186 E CA 0.652 57.096 56.400 0.074 0.000 0.824 186 E CB -0.146 29.598 29.700 0.072 0.000 0.756 186 E HN 0.385 nan 8.360 nan 0.000 0.477 187 G N 1.162 110.011 108.800 0.082 0.000 3.402 187 G HA2 -0.196 3.765 3.960 0.000 0.000 0.686 187 G HA3 -0.196 3.765 3.960 0.000 0.000 0.686 187 G C -0.994 173.917 174.900 0.018 0.000 0.983 187 G CA -0.366 44.768 45.100 0.057 0.000 0.821 187 G HN 0.137 nan 8.290 nan 0.000 0.500 188 K N 0.549 120.924 120.400 -0.043 0.000 6.595 188 K HA 0.012 4.332 4.320 0.000 0.000 0.817 188 K C -0.559 176.102 176.600 0.103 0.000 2.257 188 K CA 1.318 57.578 56.287 -0.045 0.000 1.680 188 K CB -0.312 32.005 32.500 -0.305 0.000 2.220 188 K HN 1.088 nan 8.250 nan 0.000 0.275 189 D N -0.061 120.400 120.400 0.102 0.000 2.769 189 D HA 0.274 4.914 4.640 0.000 0.000 0.309 189 D C -0.911 175.460 176.300 0.119 0.000 1.315 189 D CA 0.201 54.290 54.000 0.148 0.000 0.780 189 D CB 1.214 42.088 40.800 0.122 0.000 1.312 189 D HN 0.304 nan 8.370 nan 0.000 0.437 190 S N -0.532 115.260 115.700 0.154 0.000 2.645 190 S HA 0.714 5.184 4.470 0.000 0.000 0.266 190 S C 0.256 174.919 174.600 0.106 0.000 1.258 190 S CA -0.370 57.914 58.200 0.140 0.000 0.990 190 S CB 1.374 64.703 63.200 0.216 0.000 0.967 190 S HN 0.747 nan 8.310 nan 0.000 0.556 191 c N -0.037 118.632 118.600 0.114 0.000 3.276 191 c HA 0.405 4.975 4.570 0.000 0.000 0.370 191 c C -1.375 172.812 174.090 0.162 0.000 1.624 191 c CA -0.658 55.736 56.329 0.109 0.000 1.179 191 c CB 0.579 43.133 42.510 0.074 0.000 1.909 191 c HN 0.968 nan 8.230 nan 0.000 0.434 192 Q N 1.078 120.984 119.800 0.178 0.000 2.269 192 Q HA 0.359 4.699 4.340 0.000 0.000 0.300 192 Q C 0.992 177.206 176.000 0.357 0.000 1.070 192 Q CA 1.275 57.229 55.803 0.252 0.000 0.957 192 Q CB -0.164 28.726 28.738 0.253 0.000 1.131 192 Q HN 1.711 nan 8.270 nan 0.000 0.377 193 G N 3.106 112.109 108.800 0.339 0.000 2.195 193 G HA2 -0.207 3.754 3.960 0.000 0.000 0.224 193 G HA3 -0.207 3.754 3.960 0.000 0.000 0.224 193 G C 0.359 175.512 174.900 0.421 0.000 0.990 193 G CA 0.132 45.474 45.100 0.403 0.000 0.639 193 G HN 0.560 nan 8.290 nan 0.000 0.514 194 D N 0.778 121.355 120.400 0.296 0.000 2.366 194 D HA 0.246 4.886 4.640 0.000 0.000 0.205 194 D C 1.314 177.732 176.300 0.196 0.000 1.022 194 D CA 0.595 54.737 54.000 0.237 0.000 0.868 194 D CB 0.243 41.153 40.800 0.183 0.000 0.953 194 D HN 0.324 nan 8.370 nan 0.000 0.514 195 S N -0.677 115.137 115.700 0.190 0.000 2.549 195 S HA 0.376 4.847 4.470 0.000 0.000 0.286 195 S C 1.469 176.086 174.600 0.028 0.000 1.314 195 S CA 0.687 58.972 58.200 0.142 0.000 1.062 195 S CB 1.167 64.517 63.200 0.250 0.000 0.865 195 S HN 0.442 nan 8.310 nan 0.000 0.498 196 G N 2.293 111.097 108.800 0.006 0.000 2.279 196 G HA2 -0.170 3.790 3.960 0.000 0.000 0.223 196 G HA3 -0.170 3.790 3.960 0.000 0.000 0.223 196 G C 0.424 175.360 174.900 0.060 0.000 1.015 196 G CA -0.130 44.960 45.100 -0.017 0.000 0.621 196 G HN 1.093 nan 8.290 nan 0.000 0.506 197 G N 1.006 109.870 108.800 0.107 0.000 2.588 197 G HA2 0.662 4.623 3.960 0.000 0.000 0.281 197 G HA3 0.662 4.623 3.960 0.000 0.000 0.281 197 G C -2.228 172.757 174.900 0.141 0.000 1.236 197 G CA -0.363 44.814 45.100 0.128 0.000 0.969 197 G HN 0.382 nan 8.290 nan 0.000 0.504 198 P HA 0.363 nan 4.420 nan 0.000 0.284 198 P C -0.868 176.496 177.300 0.107 0.000 1.258 198 P CA -0.489 62.703 63.100 0.154 0.000 0.824 198 P CB 2.020 33.880 31.700 0.266 0.000 1.038 199 V N 2.959 122.916 119.914 0.071 0.000 2.325 199 V HA 0.197 4.317 4.120 0.000 0.000 0.280 199 V C 0.302 176.410 176.094 0.023 0.000 1.016 199 V CA -0.691 61.614 62.300 0.009 0.000 0.818 199 V CB 1.547 33.328 31.823 -0.070 0.000 1.019 199 V HN 0.264 nan 8.190 nan 0.000 0.434 200 V N 4.026 123.952 119.914 0.021 0.000 2.427 200 V HA 0.430 4.551 4.120 0.000 0.000 0.286 200 V C -0.071 176.010 176.094 -0.022 0.000 1.034 200 V CA -0.263 62.021 62.300 -0.026 0.000 0.893 200 V CB 1.603 33.398 31.823 -0.046 0.000 0.982 200 V HN 0.992 nan 8.190 nan 0.000 0.452 201 c N 3.207 121.779 118.600 -0.047 0.000 2.346 201 c HA 0.503 5.073 4.570 0.000 0.000 0.326 201 c C 0.651 174.712 174.090 -0.048 0.000 1.224 201 c CA -0.989 55.311 56.329 -0.050 0.000 1.408 201 c CB 0.148 42.611 42.510 -0.078 0.000 2.089 201 c HN 1.095 nan 8.230 nan 0.000 0.456 202 S N 0.828 116.509 115.700 -0.031 0.000 3.405 202 S HA -0.061 4.410 4.470 0.000 0.000 0.373 202 S C 1.165 175.747 174.600 -0.030 0.000 0.939 202 S CA 1.114 59.299 58.200 -0.024 0.000 1.295 202 S CB -1.861 61.323 63.200 -0.027 0.000 0.919 202 S HN 2.791 nan 8.310 nan 0.000 0.535 203 G N -0.146 108.636 108.800 -0.030 0.000 2.168 203 G HA2 -0.360 3.600 3.960 0.000 0.000 0.263 203 G HA3 -0.360 3.600 3.960 0.000 0.000 0.263 203 G C 0.034 174.886 174.900 -0.080 0.000 0.977 203 G CA 0.810 45.882 45.100 -0.047 0.000 0.659 203 G HN 1.121 nan 8.290 nan 0.000 0.533 210 Q N 2.015 121.830 119.800 0.026 0.000 2.391 210 Q HA 0.505 4.845 4.340 0.000 0.000 0.211 210 Q C 0.637 176.780 176.000 0.238 0.000 0.908 210 Q CA 0.851 56.691 55.803 0.062 0.000 0.920 210 Q CB 1.732 30.429 28.738 -0.067 0.000 1.056 210 Q HN 0.748 nan 8.270 nan 0.000 0.523 211 G N 0.093 109.057 108.800 0.274 0.000 2.672 211 G HA2 0.670 4.630 3.960 0.000 0.000 0.292 211 G HA3 0.670 4.630 3.960 0.000 0.000 0.292 211 G C -1.279 173.749 174.900 0.213 0.000 1.375 211 G CA -0.571 44.749 45.100 0.367 0.000 0.890 211 G HN 0.009 nan 8.290 nan 0.000 0.476 212 I N 0.884 121.580 120.570 0.210 0.000 2.436 212 I HA 0.237 4.407 4.170 0.000 0.000 0.289 212 I C 0.017 176.287 176.117 0.254 0.000 1.010 212 I CA -1.070 60.337 61.300 0.179 0.000 1.098 212 I CB 2.274 40.340 38.000 0.109 0.000 1.266 212 I HN 0.106 nan 8.210 nan 0.000 0.434 213 V N 5.320 125.403 119.914 0.280 0.000 2.452 213 V HA -0.065 4.055 4.120 0.000 0.000 0.286 213 V C 0.930 177.098 176.094 0.124 0.000 0.995 213 V CA 0.817 63.290 62.300 0.288 0.000 1.116 213 V CB 0.556 32.536 31.823 0.263 0.000 0.954 213 V HN 0.976 nan 8.190 nan 0.000 0.473 214 S N 5.287 120.957 115.700 -0.051 0.000 2.942 214 S HA 0.329 4.800 4.470 0.000 0.000 0.220 214 S C 0.091 174.822 174.600 0.218 0.000 0.945 214 S CA 0.029 58.329 58.200 0.166 0.000 0.851 214 S CB 0.497 63.798 63.200 0.167 0.000 0.820 214 S HN 0.875 nan 8.310 nan 0.000 0.624 215 W N -0.002 121.142 121.300 -0.260 0.000 2.961 215 W HA 0.670 5.330 4.660 -0.000 0.000 0.368 215 W C -0.426 175.914 176.519 -0.299 0.000 1.213 215 W CA -0.446 56.751 57.345 -0.246 0.000 1.173 215 W CB 0.310 29.616 29.460 -0.257 0.000 1.487 215 W HN 0.538 nan 8.180 nan 0.000 0.585 216 G N 0.114 108.826 108.800 -0.146 0.000 2.441 216 G HA2 0.416 4.377 3.960 0.000 0.000 0.294 216 G HA3 0.416 4.377 3.960 0.000 0.000 0.294 216 G C -1.939 173.024 174.900 0.105 0.000 1.393 216 G CA -0.293 44.624 45.100 -0.304 0.000 0.796 216 G HN 0.650 nan 8.290 nan 0.000 0.494 220 c N 0.799 119.432 118.600 0.056 0.000 3.206 220 c HA 0.792 5.362 4.570 0.000 0.000 0.206 220 c C -0.575 173.544 174.090 0.047 0.000 1.836 220 c CA -0.643 55.718 56.329 0.053 0.000 1.382 220 c CB -0.828 41.710 42.510 0.047 0.000 2.405 220 c HN 0.633 nan 8.230 nan 0.000 0.516 221 Q N 0.734 120.560 119.800 0.044 0.000 2.985 221 Q HA 0.094 4.434 4.340 0.000 0.000 0.218 221 Q C -1.058 174.960 176.000 0.029 0.000 1.013 221 Q CA -0.321 55.502 55.803 0.032 0.000 0.946 221 Q CB 0.527 29.283 28.738 0.030 0.000 2.194 221 Q HN 0.766 nan 8.270 nan 0.000 0.539 222 K N 0.193 120.605 120.400 0.018 0.000 2.202 222 K HA 0.609 4.930 4.320 0.000 0.000 0.264 222 K C -0.001 176.595 176.600 -0.008 0.000 1.010 222 K CA 0.513 56.811 56.287 0.018 0.000 0.940 222 K CB 0.428 32.937 32.500 0.015 0.000 0.983 222 K HN 0.658 nan 8.250 nan 0.000 0.475 223 N N -0.468 118.224 118.700 -0.014 0.000 2.900 223 N HA -0.173 4.567 4.740 0.000 0.000 0.240 223 N C -1.191 174.238 175.510 -0.134 0.000 0.953 223 N CA 1.170 54.184 53.050 -0.061 0.000 0.950 223 N CB -0.567 37.879 38.487 -0.067 0.000 1.102 223 N HN 0.570 nan 8.380 nan 0.000 0.593 224 K N 0.130 120.478 120.400 -0.088 0.000 2.624 224 K HA 0.330 4.650 4.320 0.000 0.000 0.200 224 K C -2.611 174.031 176.600 0.070 0.000 1.036 224 K CA -1.331 54.891 56.287 -0.109 0.000 1.029 224 K CB 1.610 34.099 32.500 -0.018 0.000 1.317 224 K HN 0.076 nan 8.250 nan 0.000 0.555 225 P HA 0.105 nan 4.420 nan 0.000 0.275 225 P C 0.471 177.810 177.300 0.065 0.000 1.266 225 P CA -0.274 62.898 63.100 0.119 0.000 0.793 225 P CB 0.670 32.436 31.700 0.110 0.000 1.074 226 G N -0.782 108.016 108.800 -0.003 0.000 2.503 226 G HA2 0.465 4.425 3.960 0.000 0.000 0.257 226 G HA3 0.465 4.425 3.960 0.000 0.000 0.257 226 G C -0.855 173.662 174.900 -0.639 0.000 1.214 226 G CA -0.335 44.576 45.100 -0.316 0.000 0.839 226 G HN 0.322 nan 8.290 nan 0.000 0.559 227 V N 1.443 120.628 119.914 -1.215 0.000 2.555 227 V HA 0.504 4.624 4.120 0.000 0.000 0.302 227 V C -1.145 174.126 176.094 -1.371 0.000 1.038 227 V CA -0.679 60.857 62.300 -1.274 0.000 0.887 227 V CB 1.332 32.054 31.823 -1.836 0.000 0.991 227 V HN 0.645 nan 8.190 nan 0.000 0.434 228 Y N 0.579 120.493 120.300 -0.643 0.000 2.442 228 Y HA 0.443 4.993 4.550 0.000 0.000 0.344 228 Y C 0.715 176.369 175.900 -0.410 0.000 0.976 228 Y CA -0.833 56.906 58.100 -0.602 0.000 1.040 228 Y CB 2.025 39.814 38.460 -1.117 0.000 1.228 228 Y HN 0.561 nan 8.280 nan 0.000 0.451 229 T N 3.436 117.983 114.554 -0.012 0.000 2.867 229 T HA -0.012 4.338 4.350 0.000 0.000 0.297 229 T C 0.390 175.236 174.700 0.242 0.000 0.989 229 T CA -0.284 61.879 62.100 0.105 0.000 1.159 229 T CB 0.084 68.989 68.868 0.060 0.000 0.928 229 T HN 0.423 nan 8.240 nan 0.000 0.538 230 K N 4.886 125.496 120.400 0.349 0.000 2.081 230 K HA 0.091 4.411 4.320 0.000 0.000 0.230 230 K C 1.226 178.083 176.600 0.428 0.000 1.199 230 K CA -0.300 56.264 56.287 0.461 0.000 1.130 230 K CB -0.456 32.298 32.500 0.423 0.000 1.386 230 K HN 0.427 nan 8.250 nan 0.000 0.280 231 V N 2.563 122.709 119.914 0.386 0.000 2.277 231 V HA -0.461 3.659 4.120 0.000 0.000 0.255 231 V C 2.513 178.772 176.094 0.275 0.000 1.074 231 V CA 2.373 64.874 62.300 0.334 0.000 1.058 231 V CB -1.302 30.656 31.823 0.224 0.000 0.656 231 V HN 1.006 nan 8.190 nan 0.000 0.449 232 c N 0.292 118.988 118.600 0.160 0.000 2.403 232 c HA -0.125 4.446 4.570 0.000 0.000 0.282 232 c C 2.255 176.364 174.090 0.032 0.000 1.297 232 c CA 1.017 57.391 56.329 0.075 0.000 1.785 232 c CB -1.748 40.775 42.510 0.022 0.000 1.963 232 c HN 0.610 nan 8.230 nan 0.000 0.507 233 N N -0.145 118.544 118.700 -0.018 0.000 2.463 233 N HA 0.082 4.822 4.740 0.000 0.000 0.181 233 N C 0.820 176.089 175.510 -0.402 0.000 1.078 233 N CA 0.820 53.730 53.050 -0.233 0.000 0.902 233 N CB -0.366 37.840 38.487 -0.469 0.000 0.970 233 N HN 0.763 nan 8.380 nan 0.000 0.451 234 Y N -0.843 119.521 120.300 0.106 0.000 2.458 234 Y HA 0.196 4.747 4.550 0.001 0.000 0.256 234 Y C 1.894 177.921 175.900 0.213 0.000 1.159 234 Y CA -0.245 57.967 58.100 0.187 0.000 1.261 234 Y CB 0.129 38.721 38.460 0.221 0.000 1.119 234 Y HN -0.191 nan 8.280 nan 0.000 0.524 235 V N -0.751 119.285 119.914 0.203 0.000 2.282 235 V HA -0.335 3.785 4.120 0.000 0.000 0.249 235 V C 2.121 178.283 176.094 0.113 0.000 1.057 235 V CA 2.430 64.813 62.300 0.137 0.000 1.032 235 V CB -0.863 31.005 31.823 0.075 0.000 0.645 235 V HN 0.365 nan 8.190 nan 0.000 0.447 236 S N -1.453 114.317 115.700 0.115 0.000 2.368 236 S HA -0.244 4.226 4.470 0.000 0.000 0.224 236 S C 1.501 176.183 174.600 0.137 0.000 1.029 236 S CA 1.712 59.968 58.200 0.093 0.000 0.988 236 S CB -0.514 62.735 63.200 0.083 0.000 0.838 236 S HN 0.792 nan 8.310 nan 0.000 0.462 237 W N 2.248 123.588 121.300 0.066 0.000 2.358 237 W HA -0.078 4.583 4.660 0.001 0.000 0.303 237 W C 1.678 178.209 176.519 0.021 0.000 1.208 237 W CA 1.032 58.425 57.345 0.080 0.000 1.274 237 W CB -0.446 29.147 29.460 0.221 0.000 1.138 237 W HN 0.178 nan 8.180 nan 0.000 0.515 238 I N 0.939 121.520 120.570 0.019 0.000 2.179 238 I HA -0.353 3.818 4.170 0.000 0.000 0.242 238 I C 2.484 178.370 176.117 -0.385 0.000 1.088 238 I CA 1.794 62.925 61.300 -0.283 0.000 1.357 238 I CB -0.557 37.433 38.000 -0.016 0.000 1.051 238 I HN -0.070 nan 8.210 nan 0.000 0.409 239 K N 0.186 120.464 120.400 -0.204 0.000 2.097 239 K HA -0.213 4.107 4.320 0.000 0.000 0.206 239 K C 2.147 178.605 176.600 -0.236 0.000 1.049 239 K CA 1.362 57.526 56.287 -0.205 0.000 0.933 239 K CB -0.173 32.264 32.500 -0.104 0.000 0.717 239 K HN 0.443 nan 8.250 nan 0.000 0.442 240 Q N -0.126 119.542 119.800 -0.221 0.000 2.083 240 Q HA -0.085 4.255 4.340 0.000 0.000 0.198 240 Q C 2.103 177.925 176.000 -0.298 0.000 0.969 240 Q CA 1.589 57.271 55.803 -0.202 0.000 0.838 240 Q CB -0.043 28.619 28.738 -0.127 0.000 0.900 240 Q HN 0.264 nan 8.270 nan 0.000 0.436 241 T N 1.361 115.615 114.554 -0.500 0.000 2.708 241 T HA -0.121 4.229 4.350 0.000 0.000 0.266 241 T C 1.874 176.268 174.700 -0.510 0.000 1.037 241 T CA 0.998 62.748 62.100 -0.582 0.000 1.146 241 T CB -0.181 68.044 68.868 -1.072 0.000 0.865 241 T HN 0.182 nan 8.240 nan 0.000 0.435 242 I N 1.223 121.384 120.570 -0.683 0.000 2.226 242 I HA -0.160 4.010 4.170 0.000 0.000 0.245 242 I C 2.834 178.753 176.117 -0.330 0.000 1.100 242 I CA 1.054 61.862 61.300 -0.819 0.000 1.374 242 I CB -0.400 36.940 38.000 -1.101 0.000 1.057 242 I HN 0.190 nan 8.210 nan 0.000 0.413 243 A N 0.203 122.875 122.820 -0.246 0.000 2.125 243 A HA -0.165 4.155 4.320 0.000 0.000 0.219 243 A C 2.199 179.745 177.584 -0.063 0.000 1.156 243 A CA 1.897 53.864 52.037 -0.116 0.000 0.671 243 A CB -0.526 18.411 19.000 -0.105 0.000 0.794 243 A HN 0.542 nan 8.150 nan 0.000 0.459 244 S N -1.422 114.231 115.700 -0.078 0.000 2.539 244 S HA 0.220 4.690 4.470 0.000 0.000 0.221 244 S C 0.441 175.053 174.600 0.021 0.000 0.987 244 S CA -0.658 57.525 58.200 -0.029 0.000 0.929 244 S CB 0.012 63.186 63.200 -0.044 0.000 0.832 244 S HN 0.460 nan 8.310 nan 0.000 0.492 245 N N 0.000 118.747 118.700 0.078 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.160 53.050 0.184 0.000 0.885 245 N CB 0.000 38.689 38.487 0.336 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667