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 1c9t_1_E 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 0.000 176.123 176.117 0.010 0.000 1.063 16 I CA 0.000 61.305 61.300 0.008 0.000 1.566 16 I CB 0.000 37.975 38.000 -0.042 0.000 1.214 17 V N 4.819 124.749 119.914 0.027 0.000 2.479 17 V HA 0.434 4.554 4.120 -0.000 0.000 0.281 17 V C 1.308 177.432 176.094 0.049 0.000 1.031 17 V CA 0.861 63.177 62.300 0.027 0.000 1.038 17 V CB 0.743 32.586 31.823 0.033 0.000 0.981 17 V HN 1.100 nan 8.190 nan 0.000 0.478 18 G N 3.782 112.606 108.800 0.040 0.000 2.385 18 G HA2 0.002 3.962 3.960 -0.000 0.000 0.294 18 G HA3 0.002 3.962 3.960 -0.000 0.000 0.294 18 G C 0.253 175.200 174.900 0.078 0.000 1.070 18 G CA 0.060 45.193 45.100 0.056 0.000 1.172 18 G HN 1.360 nan 8.290 nan 0.000 0.516 19 G N -0.502 108.332 108.800 0.057 0.000 3.140 19 G HA2 0.976 4.936 3.960 -0.000 0.000 0.271 19 G HA3 0.976 4.936 3.960 -0.000 0.000 0.271 19 G C -0.637 174.325 174.900 0.104 0.000 1.370 19 G CA -0.493 44.642 45.100 0.060 0.000 1.014 19 G HN 1.449 nan 8.290 nan 0.000 0.541 20 Y N -1.815 118.482 120.300 -0.005 0.000 2.499 20 Y HA 0.716 5.266 4.550 -0.000 0.000 0.347 20 Y C 0.075 175.960 175.900 -0.026 0.000 0.987 20 Y CA -1.300 56.793 58.100 -0.011 0.000 1.044 20 Y CB 0.972 39.428 38.460 -0.008 0.000 1.245 20 Y HN 0.451 nan 8.280 nan 0.000 0.461 21 T N 2.080 116.674 114.554 0.067 0.000 2.902 21 T HA 0.031 4.381 4.350 -0.000 0.000 0.301 21 T C 0.835 175.533 174.700 -0.004 0.000 1.012 21 T CA -0.265 61.818 62.100 -0.029 0.000 1.151 21 T CB 0.465 69.354 68.868 0.036 0.000 0.946 21 T HN 0.962 nan 8.240 nan 0.000 0.542 22 c N 2.403 120.900 118.600 -0.172 0.000 2.457 22 c HA 0.353 4.923 4.570 -0.000 0.000 0.278 22 c C 1.850 175.957 174.090 0.029 0.000 1.309 22 c CA 0.138 56.412 56.329 -0.091 0.000 1.735 22 c CB -1.756 40.628 42.510 -0.209 0.000 1.992 22 c HN 1.322 nan 8.230 nan 0.000 0.493 23 G N -0.221 108.577 108.800 -0.004 0.000 2.856 23 G HA2 0.283 4.243 3.960 -0.000 0.000 0.674 23 G HA3 0.283 4.243 3.960 -0.000 0.000 0.674 23 G C 0.553 175.460 174.900 0.012 0.000 1.519 23 G CA 0.152 45.264 45.100 0.020 0.000 0.940 23 G HN 1.789 nan 8.290 nan 0.000 0.564 24 A N 0.173 123.003 122.820 0.018 0.000 5.172 24 A HA -0.189 4.131 4.320 -0.000 0.000 0.351 24 A C 1.029 178.614 177.584 0.002 0.000 1.659 24 A CA 2.898 54.943 52.037 0.014 0.000 0.696 24 A CB -1.173 17.837 19.000 0.016 0.000 1.492 24 A HN 2.821 nan 8.150 nan 0.000 0.407 25 N N -1.908 116.788 118.700 -0.007 0.000 3.321 25 N HA 0.369 5.109 4.740 -0.000 0.000 0.217 25 N C -0.204 175.287 175.510 -0.032 0.000 1.405 25 N CA 0.895 53.928 53.050 -0.028 0.000 0.799 25 N CB 0.744 39.222 38.487 -0.015 0.000 1.619 25 N HN 1.145 nan 8.380 nan 0.000 0.648 26 T N -2.008 112.513 114.554 -0.055 0.000 3.058 26 T HA 0.256 4.606 4.350 -0.000 0.000 0.278 26 T C 0.091 174.733 174.700 -0.096 0.000 0.974 26 T CA 0.004 62.084 62.100 -0.034 0.000 0.893 26 T CB 0.052 68.925 68.868 0.010 0.000 1.138 26 T HN 0.003 nan 8.240 nan 0.000 0.529 27 V N 1.903 121.674 119.914 -0.238 0.000 2.405 27 V HA 0.355 4.475 4.120 -0.000 0.000 0.253 27 V C -2.202 173.530 176.094 -0.604 0.000 0.963 27 V CA -1.588 60.368 62.300 -0.573 0.000 1.003 27 V CB 0.823 32.336 31.823 -0.518 0.000 1.251 27 V HN 0.054 nan 8.190 nan 0.000 0.520 28 P HA -0.126 nan 4.420 nan 0.000 0.218 28 P C 1.330 178.526 177.300 -0.174 0.000 1.149 28 P CA 1.212 64.199 63.100 -0.189 0.000 0.817 28 P CB -0.045 31.636 31.700 -0.032 0.000 0.785 29 Y N -1.231 119.075 120.300 0.009 0.000 2.578 29 Y HA 0.236 4.786 4.550 -0.000 0.000 0.297 29 Y C 0.997 176.907 175.900 0.017 0.000 1.176 29 Y CA -0.892 57.218 58.100 0.016 0.000 1.315 29 Y CB -1.555 36.914 38.460 0.015 0.000 1.031 29 Y HN -0.092 nan 8.280 nan 0.000 0.524 30 Q N 2.444 122.058 119.800 -0.310 0.000 2.314 30 Q HA 0.472 4.812 4.340 -0.000 0.000 0.258 30 Q C -0.617 175.405 176.000 0.037 0.000 0.954 30 Q CA -0.385 55.340 55.803 -0.130 0.000 0.890 30 Q CB 1.434 29.989 28.738 -0.306 0.000 1.210 30 Q HN 0.350 nan 8.270 nan 0.000 0.410 31 V N 0.404 120.389 119.914 0.118 0.000 3.049 31 V HA 0.784 4.904 4.120 -0.000 0.000 0.309 31 V C -1.021 175.185 176.094 0.186 0.000 1.148 31 V CA -0.663 61.714 62.300 0.128 0.000 0.990 31 V CB 2.074 33.923 31.823 0.043 0.000 1.039 31 V HN 0.737 nan 8.190 nan 0.000 0.430 32 S N 4.008 119.763 115.700 0.093 0.000 2.437 32 S HA 0.698 5.168 4.470 -0.000 0.000 0.305 32 S C -0.567 173.906 174.600 -0.213 0.000 1.109 32 S CA -0.719 57.485 58.200 0.006 0.000 1.099 32 S CB 0.522 63.620 63.200 -0.170 0.000 1.004 32 S HN 0.806 nan 8.310 nan 0.000 0.475 33 L N 5.631 126.603 121.223 -0.418 0.000 2.265 33 L HA 0.457 4.797 4.340 -0.000 0.000 0.288 33 L C 0.709 177.262 176.870 -0.528 0.000 1.058 33 L CA -0.596 53.931 54.840 -0.522 0.000 0.809 33 L CB 0.786 42.346 42.059 -0.833 0.000 1.179 33 L HN 0.694 nan 8.230 nan 0.000 0.429 38 G N 0.902 109.606 108.800 -0.160 0.000 2.345 38 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.218 38 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.218 38 G C -0.188 174.771 174.900 0.099 0.000 1.058 38 G CA 0.690 45.784 45.100 -0.011 0.000 0.632 38 G HN 1.886 nan 8.290 nan 0.000 0.508 39 Y N -1.539 118.786 120.300 0.042 0.000 2.670 39 Y HA 0.782 5.332 4.550 -0.000 0.000 0.334 39 Y C -0.245 175.727 175.900 0.120 0.000 1.185 39 Y CA -1.238 56.893 58.100 0.052 0.000 1.053 39 Y CB 0.294 38.766 38.460 0.019 0.000 1.298 39 Y HN 0.425 nan 8.280 nan 0.000 0.459 40 H N 1.512 120.667 119.070 0.140 0.000 2.803 40 H HA 0.300 4.856 4.556 -0.000 0.000 0.330 40 H C -0.212 175.240 175.328 0.207 0.000 1.057 40 H CA 0.334 56.393 56.048 0.018 0.000 1.458 40 H CB 0.560 30.261 29.762 -0.102 0.000 1.470 40 H HN 0.678 nan 8.280 nan 0.000 0.560 41 F N 1.073 120.713 119.950 -0.518 0.000 2.925 41 F HA 0.448 4.975 4.527 -0.000 0.000 0.355 41 F C -0.710 174.915 175.800 -0.291 0.000 1.073 41 F CA -0.578 57.285 58.000 -0.229 0.000 1.127 41 F CB 0.002 38.900 39.000 -0.169 0.000 1.123 41 F HN 0.487 nan 8.300 nan 0.000 0.551 42 c N 0.064 117.960 118.600 -1.173 0.000 3.249 42 c HA 0.789 5.359 4.570 -0.000 0.000 0.350 42 c C 0.483 174.251 174.090 -0.538 0.000 1.431 42 c CA -0.458 55.451 56.329 -0.700 0.000 1.209 42 c CB 1.168 43.233 42.510 -0.742 0.000 1.546 42 c HN 0.688 nan 8.230 nan 0.000 0.450 43 G N -0.753 107.939 108.800 -0.180 0.000 3.175 43 G HA2 0.904 4.864 3.960 -0.000 0.000 0.255 43 G HA3 0.904 4.864 3.960 -0.000 0.000 0.255 43 G C -0.573 174.296 174.900 -0.051 0.000 1.352 43 G CA -0.007 45.100 45.100 0.011 0.000 1.037 43 G HN 1.687 nan 8.290 nan 0.000 0.556 44 G N -1.716 107.100 108.800 0.027 0.000 2.368 44 G HA2 0.522 4.482 3.960 -0.000 0.000 0.293 44 G HA3 0.522 4.482 3.960 -0.000 0.000 0.293 44 G C -1.318 173.637 174.900 0.091 0.000 1.467 44 G CA -0.236 44.882 45.100 0.029 0.000 0.804 44 G HN 0.939 nan 8.290 nan 0.000 0.535 45 S N -0.616 115.150 115.700 0.110 0.000 2.503 45 S HA 0.583 5.053 4.470 -0.000 0.000 0.301 45 S C -0.642 174.045 174.600 0.144 0.000 1.087 45 S CA -0.588 57.715 58.200 0.171 0.000 1.042 45 S CB 1.793 65.089 63.200 0.159 0.000 1.043 45 S HN 0.788 nan 8.310 nan 0.000 0.489 46 L N 3.744 125.070 121.223 0.171 0.000 2.325 46 L HA 0.404 4.744 4.340 -0.000 0.000 0.284 46 L C 0.491 177.437 176.870 0.126 0.000 1.089 46 L CA 0.365 55.289 54.840 0.140 0.000 0.836 46 L CB -0.348 41.790 42.059 0.131 0.000 1.184 46 L HN 0.802 nan 8.230 nan 0.000 0.444 47 I N 4.480 125.121 120.570 0.118 0.000 3.030 47 I HA 0.029 4.199 4.170 -0.000 0.000 0.270 47 I C 0.240 176.405 176.117 0.080 0.000 1.211 47 I CA 0.267 61.616 61.300 0.081 0.000 1.479 47 I CB -0.148 37.889 38.000 0.063 0.000 1.105 47 I HN 0.845 nan 8.210 nan 0.000 0.447 48 N N -1.524 117.246 118.700 0.116 0.000 4.455 48 N HA -0.096 4.644 4.740 -0.000 0.000 0.204 48 N C 0.436 176.021 175.510 0.126 0.000 1.182 48 N CA 0.326 53.440 53.050 0.107 0.000 0.916 48 N CB 0.658 39.204 38.487 0.099 0.000 1.543 48 N HN -0.062 nan 8.380 nan 0.000 0.536 49 S N 1.163 116.918 115.700 0.092 0.000 2.565 49 S HA -0.415 4.055 4.470 -0.000 0.000 0.310 49 S C 1.229 175.865 174.600 0.060 0.000 1.244 49 S CA 2.350 60.592 58.200 0.070 0.000 1.170 49 S CB -0.735 62.499 63.200 0.057 0.000 1.179 49 S HN 0.774 nan 8.310 nan 0.000 0.441 50 Q N -0.991 118.862 119.800 0.088 0.000 2.384 50 Q HA 0.248 4.588 4.340 -0.000 0.000 0.207 50 Q C -0.559 175.386 176.000 -0.092 0.000 0.904 50 Q CA -0.134 55.656 55.803 -0.021 0.000 0.933 50 Q CB 0.416 29.109 28.738 -0.075 0.000 1.077 50 Q HN 0.704 nan 8.270 nan 0.000 0.522 51 W N -0.313 120.984 121.300 -0.006 0.000 2.706 51 W HA 0.542 5.201 4.660 -0.000 0.000 0.346 51 W C -0.874 175.646 176.519 0.002 0.000 1.071 51 W CA -0.644 56.695 57.345 -0.009 0.000 1.206 51 W CB 1.377 30.823 29.460 -0.024 0.000 1.413 51 W HN -0.398 nan 8.180 nan 0.000 0.542 52 V N 3.312 123.401 119.914 0.292 0.000 2.577 52 V HA 0.392 4.512 4.120 -0.000 0.000 0.303 52 V C -0.779 175.423 176.094 0.180 0.000 1.042 52 V CA -1.142 61.261 62.300 0.173 0.000 0.872 52 V CB 1.505 33.380 31.823 0.086 0.000 0.998 52 V HN 0.348 nan 8.190 nan 0.000 0.423 53 V N 4.479 124.476 119.914 0.138 0.000 2.539 53 V HA 0.891 5.011 4.120 -0.000 0.000 0.292 53 V C 0.071 176.213 176.094 0.080 0.000 1.045 53 V CA 0.619 62.992 62.300 0.122 0.000 0.945 53 V CB 1.889 33.776 31.823 0.105 0.000 0.993 53 V HN 1.056 nan 8.190 nan 0.000 0.464 54 S N 3.775 119.513 115.700 0.062 0.000 2.703 54 S HA 0.747 5.217 4.470 -0.000 0.000 0.273 54 S C -0.702 173.870 174.600 -0.046 0.000 1.178 54 S CA -0.080 58.120 58.200 -0.001 0.000 0.838 54 S CB 1.417 64.595 63.200 -0.037 0.000 1.178 54 S HN 1.591 nan 8.310 nan 0.000 0.494 55 A N 1.240 123.987 122.820 -0.122 0.000 2.451 55 A HA 0.620 4.940 4.320 -0.000 0.000 0.266 55 A C 1.364 178.794 177.584 -0.257 0.000 1.119 55 A CA 0.384 52.304 52.037 -0.196 0.000 0.786 55 A CB -0.182 18.625 19.000 -0.323 0.000 1.061 55 A HN 1.454 nan 8.150 nan 0.000 0.503 56 A N 2.118 124.772 122.820 -0.278 0.000 2.032 56 A HA -0.201 4.119 4.320 -0.000 0.000 0.221 56 A C 1.747 179.077 177.584 -0.424 0.000 1.165 56 A CA 1.829 53.630 52.037 -0.394 0.000 0.645 56 A CB -0.902 17.667 19.000 -0.719 0.000 0.807 56 A HN 1.100 nan 8.150 nan 0.000 0.453 57 H N -2.714 116.133 119.070 -0.371 0.000 2.556 57 H HA 0.057 4.613 4.556 -0.000 0.000 0.268 57 H C 1.292 176.651 175.328 0.051 0.000 0.996 57 H CA 1.029 56.998 56.048 -0.131 0.000 1.157 57 H CB -0.609 29.151 29.762 -0.004 0.000 1.355 57 H HN 0.397 nan 8.280 nan 0.000 0.597 58 c N 0.917 119.373 118.600 -0.239 0.000 2.697 58 c HA 0.083 4.653 4.570 -0.000 0.000 0.267 58 c C 0.851 175.061 174.090 0.201 0.000 1.278 58 c CA -0.626 55.691 56.329 -0.019 0.000 1.708 58 c CB -1.903 40.487 42.510 -0.200 0.000 1.860 58 c HN 0.582 nan 8.230 nan 0.000 0.589 59 Y N 3.039 123.349 120.300 0.017 0.000 2.712 59 Y HA 0.256 4.806 4.550 -0.000 0.000 0.333 59 Y C 0.386 176.311 175.900 0.040 0.000 1.225 59 Y CA 0.983 59.106 58.100 0.039 0.000 1.499 59 Y CB 0.125 38.588 38.460 0.005 0.000 1.288 59 Y HN 0.229 nan 8.280 nan 0.000 0.575 60 K N 2.625 122.597 120.400 -0.713 0.000 2.555 60 K HA 0.334 4.654 4.320 -0.000 0.000 0.279 60 K C -1.252 174.884 176.600 -0.773 0.000 0.986 60 K CA -0.903 55.052 56.287 -0.553 0.000 0.880 60 K CB 1.888 34.086 32.500 -0.503 0.000 1.474 60 K HN 0.654 nan 8.250 nan 0.000 0.433 61 S N -0.013 115.447 115.700 -0.400 0.000 2.505 61 S HA 0.423 4.893 4.470 -0.000 0.000 0.276 61 S C 0.612 175.080 174.600 -0.219 0.000 1.274 61 S CA -0.013 58.036 58.200 -0.253 0.000 1.053 61 S CB 0.792 63.940 63.200 -0.086 0.000 0.919 61 S HN 0.908 nan 8.310 nan 0.000 0.490 62 G N 3.226 111.918 108.800 -0.179 0.000 2.381 62 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.281 62 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.281 62 G C -0.216 174.606 174.900 -0.130 0.000 0.984 62 G CA -0.219 44.805 45.100 -0.127 0.000 1.339 62 G HN 0.833 nan 8.290 nan 0.000 0.485 63 I N 0.366 120.863 120.570 -0.122 0.000 2.532 63 I HA 0.338 4.508 4.170 -0.000 0.000 0.292 63 I C 0.711 176.802 176.117 -0.043 0.000 1.014 63 I CA -0.361 60.907 61.300 -0.054 0.000 1.340 63 I CB 1.345 39.333 38.000 -0.020 0.000 1.422 63 I HN 0.340 nan 8.210 nan 0.000 0.528 64 Q N 4.413 124.199 119.800 -0.024 0.000 2.330 64 Q HA 0.461 4.801 4.340 -0.000 0.000 0.269 64 Q C -1.253 174.703 176.000 -0.073 0.000 1.022 64 Q CA -0.774 55.013 55.803 -0.028 0.000 0.796 64 Q CB 2.910 31.659 28.738 0.017 0.000 1.271 64 Q HN 0.394 nan 8.270 nan 0.000 0.450 65 V N 3.160 123.024 119.914 -0.083 0.000 2.432 65 V HA 0.317 4.437 4.120 -0.000 0.000 0.275 65 V C 0.057 176.041 176.094 -0.183 0.000 1.043 65 V CA -0.418 61.810 62.300 -0.121 0.000 0.925 65 V CB 0.821 32.595 31.823 -0.081 0.000 0.985 65 V HN 0.616 nan 8.190 nan 0.000 0.466 66 R N 4.662 124.995 120.500 -0.278 0.000 2.246 66 R HA 0.592 4.932 4.340 -0.000 0.000 0.332 66 R C -1.056 175.117 176.300 -0.213 0.000 0.974 66 R CA -0.567 55.274 56.100 -0.431 0.000 0.837 66 R CB 1.076 30.960 30.300 -0.693 0.000 1.145 66 R HN 0.508 nan 8.270 nan 0.000 0.467 70 E N 0.171 120.443 120.200 0.121 0.000 2.343 70 E HA 0.355 4.705 4.350 -0.000 0.000 0.269 70 E C 0.215 177.001 176.600 0.310 0.000 1.047 70 E CA -0.178 56.324 56.400 0.170 0.000 0.874 70 E CB 2.644 32.393 29.700 0.082 0.000 1.033 70 E HN 0.313 nan 8.360 nan 0.000 0.409 71 D N 0.768 121.313 120.400 0.242 0.000 3.239 71 D HA -0.046 4.594 4.640 -0.000 0.000 0.265 71 D C -0.173 176.317 176.300 0.315 0.000 1.442 71 D CA -0.111 54.025 54.000 0.228 0.000 1.178 71 D CB 0.487 41.355 40.800 0.113 0.000 1.198 71 D HN 0.255 nan 8.370 nan 0.000 0.366 72 N N 0.678 119.474 118.700 0.159 0.000 2.408 72 N HA 0.174 4.914 4.740 -0.000 0.000 0.280 72 N C -0.332 175.135 175.510 -0.072 0.000 1.002 72 N CA -0.379 52.728 53.050 0.096 0.000 0.907 72 N CB 1.431 39.954 38.487 0.060 0.000 1.161 72 N HN 0.212 nan 8.380 nan 0.000 0.488 73 I N 1.314 121.712 120.570 -0.287 0.000 3.525 73 I HA 0.348 4.518 4.170 -0.000 0.000 0.311 73 I C -0.032 175.955 176.117 -0.218 0.000 1.329 73 I CA -0.001 61.022 61.300 -0.462 0.000 1.382 73 I CB -0.689 36.737 38.000 -0.955 0.000 1.328 73 I HN 0.477 nan 8.210 nan 0.000 0.493 74 N N -0.805 117.839 118.700 -0.092 0.000 2.003 74 N HA 0.210 4.950 4.740 -0.000 0.000 0.271 74 N C -0.341 175.176 175.510 0.012 0.000 1.166 74 N CA -0.139 52.895 53.050 -0.026 0.000 0.760 74 N CB 1.021 39.496 38.487 -0.021 0.000 1.607 74 N HN 0.132 nan 8.380 nan 0.000 0.588 75 V N 1.655 121.577 119.914 0.014 0.000 2.667 75 V HA 0.366 4.486 4.120 -0.000 0.000 0.308 75 V C 0.295 176.415 176.094 0.044 0.000 1.048 75 V CA -0.867 61.450 62.300 0.029 0.000 0.928 75 V CB 2.331 34.169 31.823 0.026 0.000 1.004 75 V HN -0.149 nan 8.190 nan 0.000 0.444 76 V N 3.664 123.608 119.914 0.049 0.000 2.266 76 V HA 0.070 4.190 4.120 -0.000 0.000 0.240 76 V C 0.797 176.921 176.094 0.050 0.000 1.225 76 V CA 0.076 62.414 62.300 0.062 0.000 1.237 76 V CB -0.695 31.158 31.823 0.050 0.000 1.343 76 V HN 0.794 nan 8.190 nan 0.000 0.496 77 E N 3.788 124.019 120.200 0.052 0.000 2.222 77 E HA 0.241 4.591 4.350 -0.000 0.000 0.312 77 E C 1.454 178.082 176.600 0.046 0.000 1.263 77 E CA 0.691 57.120 56.400 0.047 0.000 1.356 77 E CB 0.145 29.878 29.700 0.054 0.000 1.180 77 E HN 0.810 nan 8.360 nan 0.000 0.494 78 G N 3.427 112.252 108.800 0.042 0.000 5.359 78 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.333 78 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.333 78 G C 0.488 175.415 174.900 0.045 0.000 1.365 78 G CA 0.049 45.172 45.100 0.038 0.000 1.008 78 G HN 0.492 nan 8.290 nan 0.000 0.816 79 N N 2.886 121.614 118.700 0.046 0.000 2.416 79 N HA 0.439 5.179 4.740 -0.000 0.000 0.265 79 N C -0.621 174.928 175.510 0.064 0.000 1.195 79 N CA 0.542 53.621 53.050 0.048 0.000 0.943 79 N CB 1.488 39.999 38.487 0.039 0.000 1.115 79 N HN 0.532 nan 8.380 nan 0.000 0.481 80 E N 1.723 121.977 120.200 0.090 0.000 2.283 80 E HA 0.229 4.579 4.350 -0.000 0.000 0.258 80 E C -1.378 175.340 176.600 0.197 0.000 0.893 80 E CA -0.393 56.106 56.400 0.165 0.000 0.798 80 E CB 1.031 30.863 29.700 0.221 0.000 1.242 80 E HN 0.326 nan 8.360 nan 0.000 0.414 81 Q N 3.473 123.365 119.800 0.154 0.000 2.533 81 Q HA 0.347 4.687 4.340 -0.000 0.000 0.251 81 Q C -1.146 174.925 176.000 0.119 0.000 0.966 81 Q CA -0.563 55.331 55.803 0.153 0.000 0.714 81 Q CB 1.098 29.869 28.738 0.056 0.000 1.284 81 Q HN 0.380 nan 8.270 nan 0.000 0.478 82 F N 3.177 123.111 119.950 -0.027 0.000 2.350 82 F HA 0.462 4.989 4.527 -0.000 0.000 0.365 82 F C 0.175 175.954 175.800 -0.036 0.000 1.122 82 F CA -0.646 57.333 58.000 -0.035 0.000 1.139 82 F CB 0.488 39.465 39.000 -0.038 0.000 1.220 82 F HN 0.299 nan 8.300 nan 0.000 0.499 83 I N 2.288 122.905 120.570 0.077 0.000 2.474 83 I HA 0.342 4.512 4.170 -0.000 0.000 0.294 83 I C -0.117 175.999 176.117 -0.001 0.000 1.005 83 I CA -0.710 60.607 61.300 0.028 0.000 1.113 83 I CB 1.996 39.992 38.000 -0.007 0.000 1.289 83 I HN 0.389 nan 8.210 nan 0.000 0.436 84 S N 3.749 119.442 115.700 -0.012 0.000 2.601 84 S HA 0.551 5.021 4.470 -0.000 0.000 0.271 84 S C 0.105 174.667 174.600 -0.063 0.000 1.305 84 S CA -0.779 57.402 58.200 -0.032 0.000 1.022 84 S CB 1.465 64.647 63.200 -0.030 0.000 0.940 84 S HN 0.705 nan 8.310 nan 0.000 0.525 85 A N 1.531 124.307 122.820 -0.073 0.000 2.260 85 A HA 0.530 4.850 4.320 -0.000 0.000 0.308 85 A C 1.156 178.677 177.584 -0.105 0.000 1.254 85 A CA -0.616 51.360 52.037 -0.101 0.000 0.874 85 A CB 0.647 19.593 19.000 -0.090 0.000 1.153 85 A HN 0.743 nan 8.150 nan 0.000 0.527 86 S N 1.867 117.481 115.700 -0.143 0.000 2.336 86 S HA -0.012 4.458 4.470 -0.000 0.000 0.214 86 S C 0.756 175.295 174.600 -0.102 0.000 1.032 86 S CA 1.370 59.494 58.200 -0.127 0.000 1.001 86 S CB -0.251 62.849 63.200 -0.167 0.000 0.953 86 S HN 0.666 nan 8.310 nan 0.000 0.430 87 K N 1.354 121.666 120.400 -0.146 0.000 2.244 87 K HA 0.508 4.828 4.320 -0.000 0.000 0.260 87 K C -1.221 175.371 176.600 -0.012 0.000 0.951 87 K CA -0.082 56.172 56.287 -0.055 0.000 0.826 87 K CB 1.929 34.403 32.500 -0.044 0.000 1.108 87 K HN 0.008 nan 8.250 nan 0.000 0.433 88 S N 2.897 118.656 115.700 0.099 0.000 2.426 88 S HA 0.408 4.878 4.470 -0.000 0.000 0.236 88 S C -0.214 174.563 174.600 0.296 0.000 1.368 88 S CA -0.688 57.622 58.200 0.184 0.000 1.154 88 S CB -0.285 63.002 63.200 0.145 0.000 1.037 88 S HN 0.418 nan 8.310 nan 0.000 0.481 89 I N 3.107 123.849 120.570 0.286 0.000 2.291 89 I HA 0.214 4.384 4.170 -0.000 0.000 0.292 89 I C 0.051 176.375 176.117 0.345 0.000 1.064 89 I CA -0.463 61.014 61.300 0.294 0.000 1.269 89 I CB 0.662 38.839 38.000 0.294 0.000 1.418 89 I HN 0.199 nan 8.210 nan 0.000 0.485 90 V N 5.958 126.017 119.914 0.241 0.000 2.732 90 V HA 0.040 4.160 4.120 -0.000 0.000 0.297 90 V C 0.725 176.940 176.094 0.203 0.000 1.060 90 V CA -0.507 61.898 62.300 0.175 0.000 1.038 90 V CB 1.038 32.856 31.823 -0.008 0.000 1.003 90 V HN 0.592 nan 8.190 nan 0.000 0.481 91 H N 7.273 126.315 119.070 -0.047 0.000 2.964 91 H HA 0.064 4.620 4.556 -0.000 0.000 0.328 91 H C -1.505 173.761 175.328 -0.104 0.000 1.030 91 H CA -1.285 54.554 56.048 -0.349 0.000 1.445 91 H CB 1.588 30.949 29.762 -0.667 0.000 1.449 91 H HN 0.411 nan 8.280 nan 0.000 0.581 92 P HA -0.059 nan 4.420 nan 0.000 0.234 92 P C 0.147 177.421 177.300 -0.043 0.000 1.162 92 P CA 0.671 63.662 63.100 -0.182 0.000 0.759 92 P CB 0.462 32.034 31.700 -0.213 0.000 0.813 93 S N -2.524 113.275 115.700 0.165 0.000 2.893 93 S HA 0.078 4.548 4.470 -0.000 0.000 0.258 93 S C 0.097 174.789 174.600 0.154 0.000 1.034 93 S CA -0.576 57.727 58.200 0.171 0.000 1.167 93 S CB -0.499 62.830 63.200 0.215 0.000 1.137 93 S HN 0.208 nan 8.310 nan 0.000 0.650 94 Y N 3.742 124.103 120.300 0.101 0.000 2.717 94 Y HA 0.175 4.725 4.550 -0.000 0.000 0.330 94 Y C 0.190 176.083 175.900 -0.012 0.000 1.217 94 Y CA 0.266 58.369 58.100 0.005 0.000 1.506 94 Y CB 0.320 38.776 38.460 -0.006 0.000 1.268 94 Y HN 0.095 nan 8.280 nan 0.000 0.561 95 N N 4.351 122.649 118.700 -0.669 0.000 2.501 95 N HA 0.027 4.767 4.740 -0.000 0.000 0.245 95 N C 0.451 175.406 175.510 -0.925 0.000 0.974 95 N CA 0.288 52.950 53.050 -0.647 0.000 0.941 95 N CB 1.321 39.626 38.487 -0.303 0.000 1.122 95 N HN 0.924 nan 8.380 nan 0.000 0.507 96 S N 3.384 118.511 115.700 -0.955 0.000 2.440 96 S HA -0.161 4.309 4.470 -0.000 0.000 0.240 96 S C 1.137 175.575 174.600 -0.270 0.000 1.014 96 S CA 0.982 58.871 58.200 -0.518 0.000 0.980 96 S CB -0.035 63.039 63.200 -0.209 0.000 0.775 96 S HN 0.547 nan 8.310 nan 0.000 0.499 97 N N 1.746 120.279 118.700 -0.278 0.000 2.240 97 N HA 0.009 4.749 4.740 -0.000 0.000 0.187 97 N C 2.147 177.498 175.510 -0.266 0.000 1.042 97 N CA 2.039 54.957 53.050 -0.220 0.000 0.861 97 N CB -1.135 37.247 38.487 -0.174 0.000 1.026 97 N HN 0.693 nan 8.380 nan 0.000 0.441 98 T N -0.762 113.638 114.554 -0.256 0.000 2.915 98 T HA 0.034 4.384 4.350 -0.000 0.000 0.269 98 T C 0.879 175.378 174.700 -0.335 0.000 1.071 98 T CA 0.491 62.427 62.100 -0.272 0.000 1.132 98 T CB -0.344 68.422 68.868 -0.169 0.000 0.878 98 T HN 0.269 nan 8.240 nan 0.000 0.479 99 L N 0.182 121.257 121.223 -0.247 0.000 3.938 99 L HA -0.140 4.200 4.340 -0.000 0.000 0.405 99 L C -0.028 176.876 176.870 0.056 0.000 1.202 99 L CA 0.020 54.813 54.840 -0.078 0.000 0.920 99 L CB -2.508 39.351 42.059 -0.332 0.000 2.054 99 L HN 0.428 nan 8.230 nan 0.000 0.815 100 N N 1.763 120.467 118.700 0.006 0.000 2.518 100 N HA 0.272 5.012 4.740 -0.000 0.000 0.283 100 N C 0.737 176.307 175.510 0.100 0.000 1.119 100 N CA 0.284 53.370 53.050 0.060 0.000 0.983 100 N CB 0.510 39.001 38.487 0.007 0.000 1.139 100 N HN 0.243 nan 8.380 nan 0.000 0.465 101 N N 1.015 119.767 118.700 0.086 0.000 2.758 101 N HA -0.233 4.507 4.740 -0.000 0.000 0.248 101 N C -1.310 174.147 175.510 -0.088 0.000 1.076 101 N CA 0.511 53.501 53.050 -0.099 0.000 0.696 101 N CB -1.171 37.184 38.487 -0.220 0.000 0.979 101 N HN 0.693 nan 8.380 nan 0.000 0.550 102 D N 1.262 121.667 120.400 0.008 0.000 2.498 102 D HA 0.418 5.058 4.640 -0.000 0.000 0.229 102 D C -0.119 176.057 176.300 -0.208 0.000 1.188 102 D CA 0.159 54.145 54.000 -0.022 0.000 1.028 102 D CB -0.075 40.812 40.800 0.145 0.000 1.087 102 D HN 0.422 nan 8.370 nan 0.000 0.510 103 I N 3.153 123.530 120.570 -0.322 0.000 2.644 103 I HA 0.345 4.515 4.170 -0.000 0.000 0.291 103 I C -1.686 174.374 176.117 -0.095 0.000 1.180 103 I CA -0.796 60.334 61.300 -0.282 0.000 1.040 103 I CB 1.540 39.196 38.000 -0.575 0.000 1.255 103 I HN 0.228 nan 8.210 nan 0.000 0.422 104 M N 7.767 127.405 119.600 0.064 0.000 2.501 104 M HA 0.583 5.063 4.480 -0.000 0.000 0.293 104 M C -2.183 174.289 176.300 0.286 0.000 1.192 104 M CA -0.670 54.760 55.300 0.217 0.000 0.886 104 M CB 2.393 35.063 32.600 0.118 0.000 1.710 104 M HN 0.477 nan 8.290 nan 0.000 0.457 105 L N 4.906 126.343 121.223 0.357 0.000 2.341 105 L HA 0.603 4.943 4.340 -0.000 0.000 0.278 105 L C -1.138 175.967 176.870 0.392 0.000 1.005 105 L CA -0.644 54.394 54.840 0.330 0.000 0.818 105 L CB 2.036 44.192 42.059 0.161 0.000 1.259 105 L HN 0.681 nan 8.230 nan 0.000 0.418 106 I N 3.413 124.182 120.570 0.333 0.000 2.404 106 I HA 0.338 4.508 4.170 -0.000 0.000 0.293 106 I C -0.216 175.863 176.117 -0.063 0.000 0.992 106 I CA -0.565 60.814 61.300 0.131 0.000 1.149 106 I CB 1.994 40.026 38.000 0.054 0.000 1.315 106 I HN 0.494 nan 8.210 nan 0.000 0.446 107 K N 7.259 127.381 120.400 -0.463 0.000 2.265 107 K HA 0.535 4.855 4.320 -0.000 0.000 0.267 107 K C -1.040 175.269 176.600 -0.486 0.000 0.994 107 K CA -0.596 55.106 56.287 -0.974 0.000 0.860 107 K CB 1.026 32.650 32.500 -1.459 0.000 1.099 107 K HN 0.557 nan 8.250 nan 0.000 0.448 108 L N 5.181 126.173 121.223 -0.384 0.000 2.367 108 L HA 0.107 4.447 4.340 -0.000 0.000 0.275 108 L C 1.658 178.409 176.870 -0.200 0.000 1.129 108 L CA -0.127 54.584 54.840 -0.215 0.000 0.839 108 L CB 0.880 42.855 42.059 -0.139 0.000 1.133 108 L HN 0.818 nan 8.230 nan 0.000 0.453 109 K N 1.800 122.117 120.400 -0.138 0.000 2.059 109 K HA -0.143 4.177 4.320 -0.000 0.000 0.212 109 K C 0.298 176.843 176.600 -0.091 0.000 1.050 109 K CA 1.380 57.603 56.287 -0.107 0.000 0.927 109 K CB 0.181 32.640 32.500 -0.070 0.000 0.714 109 K HN 0.651 nan 8.250 nan 0.000 0.447 110 S N -0.451 115.205 115.700 -0.074 0.000 2.513 110 S HA 0.580 5.050 4.470 -0.000 0.000 0.299 110 S C -1.074 173.494 174.600 -0.052 0.000 1.087 110 S CA -0.768 57.401 58.200 -0.052 0.000 1.012 110 S CB 1.919 65.102 63.200 -0.029 0.000 1.044 110 S HN 0.415 nan 8.310 nan 0.000 0.485 111 A N 1.881 124.678 122.820 -0.038 0.000 2.488 111 A HA 0.608 4.928 4.320 -0.000 0.000 0.249 111 A C 0.664 178.245 177.584 -0.006 0.000 1.083 111 A CA -0.294 51.729 52.037 -0.023 0.000 0.768 111 A CB -0.348 18.650 19.000 -0.004 0.000 1.017 111 A HN 1.086 nan 8.150 nan 0.000 0.496 112 A N 2.595 125.417 122.820 0.002 0.000 2.406 112 A HA 0.481 4.801 4.320 -0.000 0.000 0.243 112 A C 0.936 178.533 177.584 0.022 0.000 1.082 112 A CA 0.306 52.351 52.037 0.013 0.000 0.786 112 A CB -0.118 18.894 19.000 0.021 0.000 1.029 112 A HN 1.849 nan 8.150 nan 0.000 0.495 113 S N 2.324 118.038 115.700 0.023 0.000 2.681 113 S HA 0.441 4.911 4.470 -0.000 0.000 0.313 113 S C -0.029 174.588 174.600 0.029 0.000 1.137 113 S CA -0.574 57.640 58.200 0.025 0.000 1.045 113 S CB -0.658 62.556 63.200 0.024 0.000 1.208 113 S HN 0.489 nan 8.310 nan 0.000 0.523 114 L N 3.708 124.950 121.223 0.032 0.000 2.473 114 L HA 0.355 4.695 4.340 -0.000 0.000 0.268 114 L C 0.685 177.574 176.870 0.032 0.000 1.215 114 L CA -0.076 54.786 54.840 0.037 0.000 0.823 114 L CB -0.094 41.989 42.059 0.040 0.000 1.099 114 L HN 0.950 nan 8.230 nan 0.000 0.483 115 N N -1.402 117.318 118.700 0.034 0.000 3.297 115 N HA -0.099 4.641 4.740 -0.000 0.000 0.310 115 N C 0.039 175.568 175.510 0.030 0.000 1.309 115 N CA -0.002 53.066 53.050 0.029 0.000 0.802 115 N CB -0.149 38.353 38.487 0.025 0.000 1.751 115 N HN 0.329 nan 8.380 nan 0.000 0.369 116 S N -1.089 114.627 115.700 0.026 0.000 2.447 116 S HA 0.010 4.480 4.470 -0.000 0.000 0.233 116 S C 1.325 175.938 174.600 0.022 0.000 1.006 116 S CA 0.558 58.773 58.200 0.025 0.000 0.957 116 S CB -0.183 63.030 63.200 0.021 0.000 0.773 116 S HN 0.496 nan 8.310 nan 0.000 0.507 117 R N 1.293 121.806 120.500 0.021 0.000 2.033 117 R HA 0.292 4.632 4.340 -0.000 0.000 0.219 117 R C 0.524 176.832 176.300 0.014 0.000 1.223 117 R CA 0.546 56.656 56.100 0.016 0.000 0.971 117 R CB -1.113 29.198 30.300 0.020 0.000 0.855 117 R HN 0.349 nan 8.270 nan 0.000 0.452 118 V N 1.850 121.777 119.914 0.023 0.000 2.385 118 V HA 0.578 4.698 4.120 -0.000 0.000 0.269 118 V C 0.087 176.209 176.094 0.046 0.000 1.043 118 V CA -0.646 61.672 62.300 0.029 0.000 0.906 118 V CB 0.875 32.717 31.823 0.031 0.000 0.995 118 V HN 0.427 nan 8.190 nan 0.000 0.467 119 A N 3.888 126.749 122.820 0.068 0.000 2.498 119 A HA 0.877 5.197 4.320 -0.000 0.000 0.298 119 A C -0.057 177.611 177.584 0.140 0.000 1.075 119 A CA -0.513 51.578 52.037 0.091 0.000 0.714 119 A CB 1.896 20.951 19.000 0.091 0.000 1.299 119 A HN 0.907 nan 8.150 nan 0.000 0.407 120 S N 0.355 116.124 115.700 0.116 0.000 2.610 120 S HA 0.636 5.106 4.470 -0.000 0.000 0.273 120 S C -0.097 174.563 174.600 0.099 0.000 1.274 120 S CA -0.369 57.902 58.200 0.118 0.000 1.023 120 S CB 0.951 64.198 63.200 0.078 0.000 0.962 120 S HN 1.254 nan 8.310 nan 0.000 0.523 121 I N 1.229 121.819 120.570 0.034 0.000 2.498 121 I HA 0.485 4.655 4.170 -0.000 0.000 0.301 121 I C -0.110 175.948 176.117 -0.098 0.000 0.984 121 I CA -0.254 60.951 61.300 -0.158 0.000 1.204 121 I CB 1.710 39.387 38.000 -0.538 0.000 1.362 121 I HN 0.785 nan 8.210 nan 0.000 0.471 122 S N 6.416 122.054 115.700 -0.104 0.000 2.584 122 S HA 0.523 4.993 4.470 -0.000 0.000 0.273 122 S C -0.142 174.423 174.600 -0.059 0.000 1.311 122 S CA -0.665 57.499 58.200 -0.061 0.000 1.034 122 S CB 0.659 63.831 63.200 -0.048 0.000 0.939 122 S HN 0.514 nan 8.310 nan 0.000 0.513 123 L N 3.879 125.083 121.223 -0.032 0.000 2.418 123 L HA 0.392 4.732 4.340 -0.000 0.000 0.265 123 L C -1.750 175.110 176.870 -0.016 0.000 1.143 123 L CA -1.938 52.893 54.840 -0.015 0.000 0.809 123 L CB 0.630 42.688 42.059 -0.003 0.000 1.124 123 L HN 0.403 nan 8.230 nan 0.000 0.456 124 P HA 0.184 nan 4.420 nan 0.000 0.276 124 P C -0.817 176.478 177.300 -0.007 0.000 1.252 124 P CA -0.306 62.787 63.100 -0.013 0.000 0.802 124 P CB 1.247 32.942 31.700 -0.008 0.000 1.035 128 c N 2.593 121.162 118.600 -0.052 0.000 2.662 128 c HA 0.616 5.186 4.570 -0.000 0.000 0.420 128 c C 1.484 175.506 174.090 -0.113 0.000 1.314 128 c CA -0.436 55.844 56.329 -0.082 0.000 1.963 128 c CB -0.837 41.626 42.510 -0.079 0.000 2.686 128 c HN 0.972 nan 8.230 nan 0.000 0.609 129 A N 4.060 126.778 122.820 -0.170 0.000 2.454 129 A HA 0.453 4.773 4.320 -0.000 0.000 0.260 129 A C 0.662 178.132 177.584 -0.189 0.000 1.106 129 A CA 0.050 51.976 52.037 -0.184 0.000 0.780 129 A CB 0.131 18.984 19.000 -0.245 0.000 1.044 129 A HN 0.936 nan 8.150 nan 0.000 0.498 133 G N 0.432 109.196 108.800 -0.060 0.000 2.238 133 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.217 133 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.217 133 G C 0.503 175.375 174.900 -0.047 0.000 0.996 133 G CA 0.464 45.541 45.100 -0.039 0.000 0.632 133 G HN 1.677 nan 8.290 nan 0.000 0.503 134 T N 1.990 116.499 114.554 -0.075 0.000 2.902 134 T HA 0.392 4.742 4.350 -0.000 0.000 0.301 134 T C 0.311 174.969 174.700 -0.069 0.000 1.012 134 T CA 0.457 62.512 62.100 -0.076 0.000 1.151 134 T CB 1.438 70.241 68.868 -0.107 0.000 0.946 134 T HN 0.428 nan 8.240 nan 0.000 0.542 135 Q N 1.656 121.431 119.800 -0.043 0.000 2.267 135 Q HA 0.400 4.740 4.340 -0.000 0.000 0.255 135 Q C -0.950 175.030 176.000 -0.034 0.000 0.923 135 Q CA -0.523 55.264 55.803 -0.027 0.000 0.925 135 Q CB 0.443 29.182 28.738 0.002 0.000 1.195 135 Q HN 0.785 nan 8.270 nan 0.000 0.417 136 c N 2.637 121.213 118.600 -0.040 0.000 2.913 136 c HA 0.662 5.232 4.570 -0.000 0.000 0.322 136 c C -1.017 173.066 174.090 -0.011 0.000 1.292 136 c CA -0.985 55.321 56.329 -0.038 0.000 1.649 136 c CB 1.213 43.680 42.510 -0.071 0.000 2.139 136 c HN 0.819 nan 8.230 nan 0.000 0.475 137 L N 1.948 123.174 121.223 0.004 0.000 2.325 137 L HA 0.723 5.063 4.340 -0.000 0.000 0.281 137 L C -0.843 176.032 176.870 0.009 0.000 1.004 137 L CA -0.102 54.757 54.840 0.032 0.000 0.823 137 L CB 0.425 42.530 42.059 0.077 0.000 1.236 137 L HN 0.596 nan 8.230 nan 0.000 0.415 138 I N 4.069 124.628 120.570 -0.018 0.000 2.460 138 I HA 0.699 4.869 4.170 -0.000 0.000 0.298 138 I C -0.100 175.989 176.117 -0.046 0.000 0.989 138 I CA -0.367 60.920 61.300 -0.022 0.000 1.173 138 I CB 1.906 39.892 38.000 -0.024 0.000 1.338 138 I HN 0.776 nan 8.210 nan 0.000 0.456 139 S N 2.994 118.664 115.700 -0.051 0.000 2.556 139 S HA 0.985 5.455 4.470 -0.000 0.000 0.271 139 S C -0.611 173.885 174.600 -0.173 0.000 1.135 139 S CA -0.604 57.498 58.200 -0.163 0.000 0.858 139 S CB 2.340 65.403 63.200 -0.228 0.000 1.114 139 S HN 1.161 nan 8.310 nan 0.000 0.468 140 G N -0.114 108.507 108.800 -0.299 0.000 2.322 140 G HA2 0.409 4.369 3.960 -0.000 0.000 0.295 140 G HA3 0.409 4.369 3.960 -0.000 0.000 0.295 140 G C -1.376 173.344 174.900 -0.299 0.000 1.369 140 G CA -0.708 44.248 45.100 -0.240 0.000 0.821 140 G HN 0.640 nan 8.290 nan 0.000 0.536 141 W N 1.009 122.278 121.300 -0.051 0.000 2.991 141 W HA 0.368 5.028 4.660 -0.000 0.000 0.391 141 W C 1.178 177.699 176.519 0.004 0.000 1.054 141 W CA -0.086 57.181 57.345 -0.130 0.000 1.856 141 W CB 0.836 30.050 29.460 -0.410 0.000 1.132 141 W HN 0.830 nan 8.180 nan 0.000 0.601 142 G N 1.437 110.408 108.800 0.285 0.000 2.712 142 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.258 142 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.258 142 G C 0.184 175.218 174.900 0.223 0.000 1.241 142 G CA -0.271 45.045 45.100 0.360 0.000 0.923 142 G HN -0.031 nan 8.290 nan 0.000 0.548 143 N N -1.042 117.680 118.700 0.037 0.000 2.292 143 N HA -0.024 4.716 4.740 -0.000 0.000 0.242 143 N C 1.667 177.088 175.510 -0.149 0.000 1.243 143 N CA 0.893 53.694 53.050 -0.416 0.000 0.851 143 N CB 0.867 39.011 38.487 -0.572 0.000 1.093 143 N HN 0.487 nan 8.380 nan 0.000 0.450 144 T N -0.414 114.051 114.554 -0.149 0.000 3.042 144 T HA 0.170 4.520 4.350 -0.000 0.000 0.245 144 T C 0.533 175.198 174.700 -0.059 0.000 1.029 144 T CA 0.198 62.259 62.100 -0.065 0.000 1.120 144 T CB 0.080 68.926 68.868 -0.037 0.000 0.917 144 T HN 0.324 nan 8.240 nan 0.000 0.467 145 K N 2.500 122.846 120.400 -0.089 0.000 2.298 145 K HA 0.296 4.616 4.320 -0.000 0.000 0.280 145 K C 1.347 177.919 176.600 -0.046 0.000 1.032 145 K CA 0.142 56.393 56.287 -0.059 0.000 0.958 145 K CB 1.186 33.648 32.500 -0.063 0.000 0.978 145 K HN 0.362 nan 8.250 nan 0.000 0.472 146 S N 1.078 116.768 115.700 -0.017 0.000 2.355 146 S HA -0.073 4.397 4.470 -0.000 0.000 0.222 146 S C 0.666 175.265 174.600 -0.002 0.000 1.031 146 S CA 0.451 58.651 58.200 -0.000 0.000 0.993 146 S CB 0.177 63.384 63.200 0.012 0.000 0.859 146 S HN 0.391 nan 8.310 nan 0.000 0.453 147 S N 1.333 117.030 115.700 -0.004 0.000 2.566 147 S HA 0.721 5.191 4.470 -0.000 0.000 0.324 147 S C 0.093 174.686 174.600 -0.010 0.000 1.081 147 S CA -0.196 58.004 58.200 -0.001 0.000 1.105 147 S CB 0.828 64.031 63.200 0.005 0.000 0.981 147 S HN 1.126 nan 8.310 nan 0.000 0.464 148 G N 2.204 110.996 108.800 -0.013 0.000 2.587 148 G HA2 0.025 3.985 3.960 -0.000 0.000 0.686 148 G HA3 0.025 3.985 3.960 -0.000 0.000 0.686 148 G C -0.521 174.345 174.900 -0.058 0.000 1.236 148 G CA -0.683 44.406 45.100 -0.019 0.000 0.820 148 G HN 0.893 nan 8.290 nan 0.000 0.645 149 T N -1.538 112.984 114.554 -0.054 0.000 2.749 149 T HA 0.702 5.052 4.350 -0.000 0.000 0.287 149 T C 0.179 174.802 174.700 -0.128 0.000 0.970 149 T CA 0.091 62.106 62.100 -0.142 0.000 0.980 149 T CB 1.833 70.713 68.868 0.020 0.000 0.924 149 T HN 1.791 nan 8.240 nan 0.000 0.456 150 S N 3.040 118.589 115.700 -0.251 0.000 2.383 150 S HA 0.352 4.822 4.470 -0.000 0.000 0.196 150 S C -1.301 173.207 174.600 -0.154 0.000 1.364 150 S CA -0.759 57.374 58.200 -0.111 0.000 1.212 150 S CB -0.181 62.978 63.200 -0.067 0.000 1.171 150 S HN 0.642 nan 8.310 nan 0.000 0.456 151 Y N 4.717 125.042 120.300 0.042 0.000 2.486 151 Y HA 0.317 4.867 4.550 -0.000 0.000 0.348 151 Y C -1.430 174.500 175.900 0.049 0.000 1.000 151 Y CA -1.651 56.480 58.100 0.052 0.000 1.253 151 Y CB 0.335 38.828 38.460 0.054 0.000 1.140 151 Y HN 0.461 nan 8.280 nan 0.000 0.526 152 P HA 0.026 nan 4.420 nan 0.000 0.269 152 P C -0.385 177.028 177.300 0.188 0.000 1.215 152 P CA -0.003 63.187 63.100 0.149 0.000 0.780 152 P CB 1.571 33.341 31.700 0.118 0.000 0.898 153 D N -0.269 120.220 120.400 0.148 0.000 2.216 153 D HA -0.020 4.620 4.640 -0.000 0.000 0.208 153 D C 0.605 177.053 176.300 0.247 0.000 0.960 153 D CA 0.739 54.812 54.000 0.121 0.000 0.861 153 D CB 0.035 40.878 40.800 0.073 0.000 0.985 153 D HN 0.274 nan 8.370 nan 0.000 0.493 154 V N -0.424 119.640 119.914 0.249 0.000 2.837 154 V HA 0.400 4.520 4.120 -0.000 0.000 0.310 154 V C 0.051 176.223 176.094 0.130 0.000 1.059 154 V CA -1.330 61.128 62.300 0.263 0.000 1.004 154 V CB 1.470 33.359 31.823 0.110 0.000 1.045 154 V HN -0.074 nan 8.190 nan 0.000 0.465 155 L N 3.273 124.418 121.223 -0.130 0.000 2.455 155 L HA 0.390 4.730 4.340 -0.000 0.000 0.272 155 L C 0.196 176.808 176.870 -0.430 0.000 1.174 155 L CA 0.630 55.033 54.840 -0.728 0.000 0.869 155 L CB -0.070 41.535 42.059 -0.757 0.000 1.130 155 L HN 0.717 nan 8.230 nan 0.000 0.474 156 K N 4.218 124.352 120.400 -0.443 0.000 2.156 156 K HA 0.493 4.813 4.320 -0.000 0.000 0.254 156 K C -0.937 175.391 176.600 -0.453 0.000 0.950 156 K CA -0.405 55.666 56.287 -0.360 0.000 0.849 156 K CB 1.618 33.986 32.500 -0.221 0.000 1.100 156 K HN 0.604 nan 8.250 nan 0.000 0.434 157 c N 1.816 120.003 118.600 -0.689 0.000 2.562 157 c HA 0.698 5.268 4.570 -0.000 0.000 0.332 157 c C -0.854 172.904 174.090 -0.553 0.000 1.201 157 c CA -0.796 55.102 56.329 -0.718 0.000 1.803 157 c CB 1.195 43.103 42.510 -1.004 0.000 2.328 157 c HN 0.730 nan 8.230 nan 0.000 0.500 158 L N 2.822 123.949 121.223 -0.160 0.000 2.562 158 L HA 0.480 4.819 4.340 -0.000 0.000 0.266 158 L C -1.136 175.814 176.870 0.133 0.000 0.949 158 L CA -0.221 54.663 54.840 0.073 0.000 0.879 158 L CB 1.102 43.194 42.059 0.055 0.000 1.278 158 L HN 0.496 nan 8.230 nan 0.000 0.404 159 K N 3.973 124.512 120.400 0.232 0.000 2.234 159 K HA 0.871 5.191 4.320 -0.000 0.000 0.282 159 K C -0.607 176.084 176.600 0.151 0.000 1.039 159 K CA -0.187 56.201 56.287 0.168 0.000 0.928 159 K CB 1.578 34.184 32.500 0.176 0.000 1.039 159 K HN 0.752 nan 8.250 nan 0.000 0.470 160 A N 4.434 127.265 122.820 0.018 0.000 2.589 160 A HA 0.609 4.929 4.320 -0.000 0.000 0.296 160 A C -2.833 174.657 177.584 -0.157 0.000 1.062 160 A CA -1.188 50.744 52.037 -0.175 0.000 0.686 160 A CB 2.000 20.814 19.000 -0.311 0.000 1.282 160 A HN 0.431 nan 8.150 nan 0.000 0.404 161 P HA 0.569 nan 4.420 nan 0.000 0.283 161 P C -0.768 176.465 177.300 -0.112 0.000 1.271 161 P CA -0.543 62.490 63.100 -0.111 0.000 0.841 161 P CB 1.118 32.784 31.700 -0.057 0.000 1.122 162 I N 1.714 122.229 120.570 -0.090 0.000 2.337 162 I HA 0.141 4.311 4.170 -0.000 0.000 0.291 162 I C 0.898 176.994 176.117 -0.035 0.000 1.046 162 I CA -0.504 60.751 61.300 -0.075 0.000 1.324 162 I CB 0.136 38.001 38.000 -0.225 0.000 1.409 162 I HN 0.097 nan 8.210 nan 0.000 0.494 163 L N 5.223 126.460 121.223 0.023 0.000 2.475 163 L HA 0.240 4.580 4.340 -0.000 0.000 0.253 163 L C 0.810 177.698 176.870 0.030 0.000 1.198 163 L CA -0.596 54.260 54.840 0.026 0.000 0.814 163 L CB 0.319 42.407 42.059 0.047 0.000 1.134 163 L HN 0.600 nan 8.230 nan 0.000 0.478 164 S N -1.365 114.350 115.700 0.024 0.000 2.531 164 S HA -0.012 4.458 4.470 -0.000 0.000 0.279 164 S C 0.557 175.181 174.600 0.041 0.000 1.305 164 S CA -0.602 57.610 58.200 0.020 0.000 1.058 164 S CB 1.176 64.384 63.200 0.014 0.000 0.899 164 S HN 0.737 nan 8.310 nan 0.000 0.493 165 D N 3.254 123.678 120.400 0.041 0.000 2.220 165 D HA -0.230 4.410 4.640 -0.000 0.000 0.198 165 D C 1.943 178.277 176.300 0.058 0.000 1.001 165 D CA 2.167 56.203 54.000 0.060 0.000 0.875 165 D CB -0.203 40.625 40.800 0.046 0.000 0.921 165 D HN 0.680 nan 8.370 nan 0.000 0.454 166 S N -1.089 114.636 115.700 0.041 0.000 2.338 166 S HA -0.150 4.320 4.470 -0.000 0.000 0.218 166 S C 2.200 176.823 174.600 0.038 0.000 1.032 166 S CA 1.282 59.503 58.200 0.036 0.000 0.999 166 S CB -0.757 62.457 63.200 0.024 0.000 0.905 166 S HN 0.187 nan 8.310 nan 0.000 0.439 167 S N 0.849 116.569 115.700 0.034 0.000 2.399 167 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 167 S C 2.122 176.747 174.600 0.042 0.000 1.022 167 S CA 0.960 59.177 58.200 0.029 0.000 0.983 167 S CB -0.998 62.218 63.200 0.027 0.000 0.803 167 S HN 0.712 nan 8.310 nan 0.000 0.480 168 c N 2.156 120.799 118.600 0.072 0.000 2.473 168 c HA -0.023 4.547 4.570 -0.000 0.000 0.279 168 c C 2.545 176.720 174.090 0.142 0.000 1.250 168 c CA 0.926 57.327 56.329 0.120 0.000 1.713 168 c CB -1.040 41.547 42.510 0.127 0.000 2.066 168 c HN 0.530 nan 8.230 nan 0.000 0.474 169 K N 0.959 121.426 120.400 0.113 0.000 2.152 169 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 169 K C 2.211 178.861 176.600 0.083 0.000 1.048 169 K CA 1.901 58.257 56.287 0.115 0.000 0.933 169 K CB -0.168 32.383 32.500 0.085 0.000 0.721 169 K HN 0.757 nan 8.250 nan 0.000 0.447 170 S N 0.805 116.531 115.700 0.044 0.000 2.368 170 S HA -0.104 4.366 4.470 -0.000 0.000 0.224 170 S C 2.292 176.868 174.600 -0.040 0.000 1.029 170 S CA 0.886 59.092 58.200 0.009 0.000 0.988 170 S CB -0.299 62.902 63.200 0.000 0.000 0.838 170 S HN 0.300 nan 8.310 nan 0.000 0.462 171 A N 0.808 123.573 122.820 -0.092 0.000 1.902 171 A HA 0.104 4.424 4.320 -0.000 0.000 0.217 171 A C 0.670 177.957 177.584 -0.495 0.000 1.181 171 A CA 0.800 52.640 52.037 -0.327 0.000 0.623 171 A CB -0.649 18.095 19.000 -0.427 0.000 0.818 171 A HN 0.676 nan 8.150 nan 0.000 0.443 172 Y N 0.333 120.668 120.300 0.057 0.000 2.837 172 Y HA 0.302 4.852 4.550 -0.000 0.000 0.356 172 Y C -2.402 173.562 175.900 0.107 0.000 1.035 172 Y CA -2.967 55.201 58.100 0.112 0.000 1.165 172 Y CB 0.491 39.059 38.460 0.180 0.000 1.147 172 Y HN 0.154 nan 8.280 nan 0.000 0.628 173 P HA -0.144 nan 4.420 nan 0.000 0.252 173 P C 1.129 178.501 177.300 0.120 0.000 1.147 173 P CA 2.164 65.331 63.100 0.111 0.000 0.779 173 P CB 0.698 32.440 31.700 0.070 0.000 0.733 174 G N 4.109 112.972 108.800 0.106 0.000 2.530 174 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.247 174 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.247 174 G C 1.208 176.174 174.900 0.111 0.000 1.067 174 G CA 0.726 45.880 45.100 0.090 0.000 0.650 174 G HN 0.515 nan 8.290 nan 0.000 0.531 175 Q N -0.131 119.763 119.800 0.156 0.000 2.135 175 Q HA 0.005 4.345 4.340 -0.000 0.000 0.204 175 Q C 1.169 177.312 176.000 0.238 0.000 0.981 175 Q CA 0.949 56.860 55.803 0.180 0.000 0.856 175 Q CB -0.085 28.814 28.738 0.269 0.000 0.902 175 Q HN 0.567 nan 8.270 nan 0.000 0.425 176 I N 3.063 123.785 120.570 0.254 0.000 2.576 176 I HA -0.043 4.127 4.170 -0.000 0.000 0.288 176 I C 1.027 177.234 176.117 0.150 0.000 1.126 176 I CA 0.678 62.105 61.300 0.212 0.000 1.362 176 I CB -0.860 37.244 38.000 0.174 0.000 1.419 176 I HN 0.182 nan 8.210 nan 0.000 0.533 177 T N 2.106 116.748 114.554 0.148 0.000 2.814 177 T HA 0.222 4.572 4.350 -0.000 0.000 0.284 177 T C 1.306 176.062 174.700 0.093 0.000 0.998 177 T CA -0.196 61.965 62.100 0.102 0.000 0.935 177 T CB 0.822 69.745 68.868 0.091 0.000 1.167 177 T HN 0.563 nan 8.240 nan 0.000 0.545 178 S N 0.014 115.751 115.700 0.063 0.000 2.555 178 S HA -0.018 4.452 4.470 -0.000 0.000 0.230 178 S C 1.015 175.650 174.600 0.058 0.000 0.978 178 S CA 0.007 58.236 58.200 0.048 0.000 0.934 178 S CB -0.517 62.691 63.200 0.013 0.000 0.766 178 S HN 0.690 nan 8.310 nan 0.000 0.533 179 N N 0.852 119.602 118.700 0.084 0.000 2.251 179 N HA 0.382 5.122 4.740 -0.000 0.000 0.217 179 N C -0.325 175.302 175.510 0.195 0.000 1.124 179 N CA 0.209 53.336 53.050 0.129 0.000 0.843 179 N CB 0.237 38.822 38.487 0.163 0.000 1.024 179 N HN 0.516 nan 8.380 nan 0.000 0.501 180 M N 0.264 119.966 119.600 0.171 0.000 2.690 180 M HA 0.528 5.008 4.480 -0.000 0.000 0.302 180 M C -1.270 175.162 176.300 0.219 0.000 1.234 180 M CA -1.070 54.311 55.300 0.135 0.000 0.853 180 M CB 2.549 35.213 32.600 0.107 0.000 1.748 180 M HN -0.033 nan 8.290 nan 0.000 0.469 181 F N -0.876 119.096 119.950 0.037 0.000 2.650 181 F HA 0.663 5.190 4.527 -0.000 0.000 0.310 181 F C -1.818 174.011 175.800 0.049 0.000 1.112 181 F CA -1.351 56.670 58.000 0.035 0.000 0.986 181 F CB 0.473 39.494 39.000 0.034 0.000 1.285 181 F HN 0.515 nan 8.300 nan 0.000 0.440 182 c N 2.979 121.762 118.600 0.306 0.000 2.365 182 c HA 0.929 5.499 4.570 -0.000 0.000 0.351 182 c C 0.241 174.507 174.090 0.294 0.000 1.240 182 c CA 0.062 56.510 56.329 0.199 0.000 2.062 182 c CB 0.411 43.001 42.510 0.133 0.000 2.387 182 c HN 1.095 nan 8.230 nan 0.000 0.537 183 A N 2.780 125.739 122.820 0.231 0.000 2.530 183 A HA 0.625 4.945 4.320 -0.000 0.000 0.279 183 A C -1.334 176.244 177.584 -0.010 0.000 1.109 183 A CA -0.378 51.707 52.037 0.079 0.000 0.763 183 A CB 0.272 19.235 19.000 -0.061 0.000 1.257 183 A HN 0.819 nan 8.150 nan 0.000 0.424 184 Y N 2.786 123.121 120.300 0.059 0.000 2.350 184 Y HA 0.284 4.834 4.550 0.000 0.000 0.340 184 Y C 1.358 177.279 175.900 0.035 0.000 1.006 184 Y CA -0.472 57.652 58.100 0.041 0.000 1.166 184 Y CB 1.145 39.626 38.460 0.034 0.000 1.168 184 Y HN 0.661 nan 8.280 nan 0.000 0.502 185 L N 1.679 122.996 121.223 0.157 0.000 2.187 185 L HA -0.209 4.131 4.340 -0.000 0.000 0.213 185 L C 2.370 179.291 176.870 0.085 0.000 1.100 185 L CA 1.450 56.344 54.840 0.090 0.000 0.765 185 L CB -0.109 41.984 42.059 0.058 0.000 0.904 185 L HN 0.764 nan 8.230 nan 0.000 0.437 186 E N 0.433 120.699 120.200 0.109 0.000 2.072 186 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 186 E C 0.668 177.311 176.600 0.072 0.000 0.985 186 E CA 0.706 57.147 56.400 0.068 0.000 0.801 186 E CB 0.198 29.924 29.700 0.043 0.000 0.750 186 E HN 0.377 nan 8.360 nan 0.000 0.452 187 G N 1.120 109.992 108.800 0.120 0.000 3.444 187 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.685 187 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.685 187 G C -1.133 173.825 174.900 0.098 0.000 1.145 187 G CA -0.253 44.914 45.100 0.110 0.000 0.973 187 G HN 0.240 nan 8.290 nan 0.000 0.525 188 K N 0.477 120.986 120.400 0.181 0.000 7.156 188 K HA 0.011 4.331 4.320 -0.000 0.000 0.723 188 K C -0.525 176.211 176.600 0.226 0.000 2.501 188 K CA 1.545 57.973 56.287 0.236 0.000 1.807 188 K CB -0.131 32.603 32.500 0.389 0.000 1.947 188 K HN 1.215 nan 8.250 nan 0.000 0.300 189 D N 0.340 120.826 120.400 0.143 0.000 2.728 189 D HA 0.204 4.844 4.640 -0.000 0.000 0.249 189 D C -0.822 175.535 176.300 0.094 0.000 1.225 189 D CA 0.183 54.252 54.000 0.114 0.000 0.748 189 D CB 1.181 42.038 40.800 0.096 0.000 1.326 189 D HN 0.338 nan 8.370 nan 0.000 0.426 190 S N 0.129 115.895 115.700 0.110 0.000 2.617 190 S HA 0.666 5.136 4.470 -0.000 0.000 0.259 190 S C 0.194 174.828 174.600 0.057 0.000 1.301 190 S CA -0.424 57.832 58.200 0.093 0.000 0.984 190 S CB 1.186 64.466 63.200 0.133 0.000 0.954 190 S HN 0.742 nan 8.310 nan 0.000 0.572 191 c N -0.179 118.462 118.600 0.070 0.000 3.321 191 c HA 0.473 5.043 4.570 -0.000 0.000 0.329 191 c C -1.381 172.790 174.090 0.135 0.000 1.394 191 c CA -0.588 55.786 56.329 0.075 0.000 1.291 191 c CB 1.129 43.667 42.510 0.045 0.000 1.606 191 c HN 1.005 nan 8.230 nan 0.000 0.463 192 Q N 1.116 121.011 119.800 0.158 0.000 2.436 192 Q HA 0.383 4.723 4.340 -0.000 0.000 0.326 192 Q C 1.007 177.240 176.000 0.389 0.000 1.079 192 Q CA 2.145 58.096 55.803 0.247 0.000 1.049 192 Q CB -0.118 28.770 28.738 0.251 0.000 1.047 192 Q HN 1.509 nan 8.270 nan 0.000 0.386 193 G N 2.615 111.623 108.800 0.347 0.000 2.231 193 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.206 193 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.206 193 G C 0.407 175.528 174.900 0.368 0.000 0.996 193 G CA 0.035 45.380 45.100 0.409 0.000 0.645 193 G HN 0.591 nan 8.290 nan 0.000 0.498 194 D N 0.986 121.538 120.400 0.253 0.000 2.360 194 D HA 0.257 4.897 4.640 -0.000 0.000 0.210 194 D C 1.319 177.693 176.300 0.124 0.000 1.047 194 D CA 0.498 54.609 54.000 0.186 0.000 0.854 194 D CB 0.347 41.229 40.800 0.136 0.000 0.936 194 D HN 0.308 nan 8.370 nan 0.000 0.514 195 S N -0.563 115.205 115.700 0.113 0.000 2.558 195 S HA 0.263 4.733 4.470 -0.000 0.000 0.287 195 S C 1.600 176.175 174.600 -0.041 0.000 1.321 195 S CA 0.965 59.200 58.200 0.058 0.000 1.048 195 S CB 0.814 64.069 63.200 0.091 0.000 0.844 195 S HN 0.482 nan 8.310 nan 0.000 0.512 196 G N 2.005 110.769 108.800 -0.061 0.000 2.284 196 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.261 196 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.261 196 G C 0.523 175.425 174.900 0.005 0.000 0.997 196 G CA 0.231 45.288 45.100 -0.072 0.000 0.621 196 G HN 1.173 nan 8.290 nan 0.000 0.534 197 G N 1.039 109.866 108.800 0.046 0.000 2.699 197 G HA2 0.474 4.434 3.960 -0.000 0.000 0.246 197 G HA3 0.474 4.434 3.960 -0.000 0.000 0.246 197 G C -1.645 173.316 174.900 0.101 0.000 1.219 197 G CA 0.156 45.303 45.100 0.079 0.000 0.866 197 G HN 0.444 nan 8.290 nan 0.000 0.572 198 P HA 0.356 nan 4.420 nan 0.000 0.284 198 P C -0.899 176.453 177.300 0.087 0.000 1.258 198 P CA -0.500 62.674 63.100 0.123 0.000 0.824 198 P CB 2.063 33.902 31.700 0.230 0.000 1.038 199 V N 3.257 123.198 119.914 0.046 0.000 2.340 199 V HA 0.153 4.273 4.120 -0.000 0.000 0.277 199 V C 0.106 176.194 176.094 -0.009 0.000 1.017 199 V CA -0.621 61.672 62.300 -0.012 0.000 0.820 199 V CB 1.701 33.489 31.823 -0.058 0.000 1.028 199 V HN 0.262 nan 8.190 nan 0.000 0.436 200 V N 3.856 123.755 119.914 -0.026 0.000 2.394 200 V HA 0.436 4.556 4.120 -0.000 0.000 0.282 200 V C -0.057 176.008 176.094 -0.048 0.000 1.031 200 V CA -0.339 61.918 62.300 -0.072 0.000 0.881 200 V CB 1.513 33.263 31.823 -0.123 0.000 0.982 200 V HN 0.919 nan 8.190 nan 0.000 0.451 201 c N 2.988 121.551 118.600 -0.062 0.000 2.346 201 c HA 0.527 5.097 4.570 -0.000 0.000 0.326 201 c C 0.811 174.867 174.090 -0.056 0.000 1.224 201 c CA -0.803 55.490 56.329 -0.060 0.000 1.408 201 c CB 0.211 42.669 42.510 -0.087 0.000 2.089 201 c HN 1.044 nan 8.230 nan 0.000 0.456 202 S N 1.449 117.126 115.700 -0.040 0.000 3.682 202 S HA -0.115 4.355 4.470 -0.000 0.000 0.354 202 S C 1.257 175.834 174.600 -0.039 0.000 1.034 202 S CA 1.517 59.697 58.200 -0.034 0.000 1.084 202 S CB -1.548 61.630 63.200 -0.038 0.000 0.903 202 S HN 2.409 nan 8.310 nan 0.000 0.470 203 G N -0.674 108.099 108.800 -0.045 0.000 2.184 203 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.264 203 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.264 203 G C 0.126 174.964 174.900 -0.103 0.000 0.975 203 G CA 0.980 46.042 45.100 -0.063 0.000 0.642 203 G HN 0.607 nan 8.290 nan 0.000 0.536 210 Q N 1.967 121.784 119.800 0.028 0.000 2.250 210 Q HA 0.498 4.838 4.340 -0.000 0.000 0.200 210 Q C 0.690 176.867 176.000 0.296 0.000 0.941 210 Q CA 1.072 56.926 55.803 0.086 0.000 0.872 210 Q CB 1.049 29.772 28.738 -0.024 0.000 0.965 210 Q HN 0.776 nan 8.270 nan 0.000 0.480 211 G N -0.352 108.627 108.800 0.298 0.000 2.684 211 G HA2 0.644 4.604 3.960 -0.000 0.000 0.290 211 G HA3 0.644 4.604 3.960 -0.000 0.000 0.290 211 G C -1.444 173.548 174.900 0.153 0.000 1.425 211 G CA -0.665 44.616 45.100 0.301 0.000 0.822 211 G HN 0.021 nan 8.290 nan 0.000 0.482 212 I N 0.733 121.379 120.570 0.127 0.000 2.466 212 I HA 0.263 4.433 4.170 -0.000 0.000 0.289 212 I C 0.106 176.309 176.117 0.143 0.000 1.026 212 I CA -1.086 60.284 61.300 0.118 0.000 1.078 212 I CB 2.257 40.289 38.000 0.053 0.000 1.249 212 I HN 0.154 nan 8.210 nan 0.000 0.429 213 V N 5.267 125.298 119.914 0.196 0.000 2.506 213 V HA -0.083 4.037 4.120 -0.000 0.000 0.296 213 V C 0.845 176.897 176.094 -0.069 0.000 1.004 213 V CA 0.877 63.191 62.300 0.025 0.000 1.150 213 V CB 0.460 32.340 31.823 0.094 0.000 0.911 213 V HN 0.981 nan 8.190 nan 0.000 0.476 214 S N 5.139 120.687 115.700 -0.253 0.000 3.214 214 S HA 0.411 4.881 4.470 -0.000 0.000 0.182 214 S C -0.021 174.625 174.600 0.078 0.000 0.728 214 S CA -0.027 58.195 58.200 0.037 0.000 0.814 214 S CB 0.542 63.783 63.200 0.068 0.000 0.859 214 S HN 0.870 nan 8.310 nan 0.000 0.647 215 W N 0.205 121.325 121.300 -0.300 0.000 3.039 215 W HA 0.701 5.361 4.660 -0.000 0.000 0.354 215 W C -0.283 176.040 176.519 -0.326 0.000 1.206 215 W CA -0.474 56.704 57.345 -0.277 0.000 1.134 215 W CB 0.335 29.634 29.460 -0.268 0.000 1.493 215 W HN 0.708 nan 8.180 nan 0.000 0.591 216 G N 0.151 108.968 108.800 0.027 0.000 2.313 216 G HA2 0.403 4.363 3.960 -0.000 0.000 0.296 216 G HA3 0.403 4.363 3.960 -0.000 0.000 0.296 216 G C -1.749 173.253 174.900 0.169 0.000 1.356 216 G CA -0.720 44.307 45.100 -0.122 0.000 0.833 216 G HN 0.534 nan 8.290 nan 0.000 0.552 220 c N 0.183 118.817 118.600 0.057 0.000 3.236 220 c HA 0.810 5.380 4.570 -0.000 0.000 0.208 220 c C -0.307 173.815 174.090 0.054 0.000 1.879 220 c CA -0.296 56.064 56.329 0.051 0.000 1.262 220 c CB -0.340 42.193 42.510 0.038 0.000 2.186 220 c HN 0.686 nan 8.230 nan 0.000 0.552 221 Q N 0.805 120.642 119.800 0.063 0.000 2.898 221 Q HA 0.154 4.494 4.340 -0.000 0.000 0.228 221 Q C -0.865 175.162 176.000 0.046 0.000 1.012 221 Q CA -0.225 55.608 55.803 0.050 0.000 0.972 221 Q CB 0.744 29.513 28.738 0.052 0.000 2.038 221 Q HN 0.482 nan 8.270 nan 0.000 0.497 222 K N 1.937 122.357 120.400 0.033 0.000 2.489 222 K HA 0.101 4.421 4.320 -0.000 0.000 0.278 222 K C -0.236 176.366 176.600 0.003 0.000 1.000 222 K CA 0.505 56.808 56.287 0.026 0.000 1.012 222 K CB 0.230 32.741 32.500 0.018 0.000 0.903 222 K HN 0.689 nan 8.250 nan 0.000 0.485 223 N N 1.774 120.473 118.700 -0.002 0.000 2.713 223 N HA -0.161 4.579 4.740 -0.000 0.000 0.251 223 N C -1.318 174.124 175.510 -0.113 0.000 1.117 223 N CA 1.136 54.158 53.050 -0.046 0.000 0.770 223 N CB -0.483 37.971 38.487 -0.055 0.000 1.137 223 N HN 0.549 nan 8.380 nan 0.000 0.566 224 K N -0.344 120.025 120.400 -0.051 0.000 2.753 224 K HA 0.375 4.695 4.320 -0.000 0.000 0.185 224 K C -2.608 174.063 176.600 0.119 0.000 1.071 224 K CA -1.304 54.961 56.287 -0.036 0.000 0.999 224 K CB 1.908 34.429 32.500 0.035 0.000 1.244 224 K HN 0.052 nan 8.250 nan 0.000 0.594 225 P HA 0.110 nan 4.420 nan 0.000 0.274 225 P C 0.426 177.782 177.300 0.092 0.000 1.237 225 P CA -0.314 62.861 63.100 0.125 0.000 0.793 225 P CB 0.725 32.491 31.700 0.110 0.000 0.977 226 G N 0.419 109.234 108.800 0.025 0.000 2.406 226 G HA2 0.386 4.346 3.960 -0.000 0.000 0.251 226 G HA3 0.386 4.346 3.960 -0.000 0.000 0.251 226 G C -0.564 174.107 174.900 -0.381 0.000 1.271 226 G CA -0.253 44.732 45.100 -0.192 0.000 0.859 226 G HN 0.338 nan 8.290 nan 0.000 0.540 227 V N 2.551 121.927 119.914 -0.896 0.000 2.472 227 V HA 0.477 4.597 4.120 -0.000 0.000 0.290 227 V C -0.666 174.731 176.094 -1.163 0.000 1.037 227 V CA -0.418 61.281 62.300 -1.001 0.000 0.908 227 V CB 0.737 31.520 31.823 -1.734 0.000 0.985 227 V HN 0.657 nan 8.190 nan 0.000 0.454 228 Y N 0.623 120.471 120.300 -0.754 0.000 2.545 228 Y HA 0.475 5.025 4.550 -0.000 0.000 0.348 228 Y C 0.646 176.173 175.900 -0.623 0.000 1.002 228 Y CA -0.987 56.660 58.100 -0.755 0.000 1.039 228 Y CB 1.897 39.682 38.460 -1.125 0.000 1.271 228 Y HN 0.501 nan 8.280 nan 0.000 0.467 229 T N 1.848 116.318 114.554 -0.140 0.000 2.814 229 T HA 0.103 4.453 4.350 -0.000 0.000 0.297 229 T C 0.031 174.853 174.700 0.203 0.000 0.956 229 T CA -0.673 61.453 62.100 0.044 0.000 1.123 229 T CB 0.271 69.167 68.868 0.046 0.000 0.902 229 T HN 0.367 nan 8.240 nan 0.000 0.528 230 K N 3.646 124.260 120.400 0.358 0.000 2.054 230 K HA 0.128 4.448 4.320 -0.000 0.000 0.242 230 K C 1.137 177.977 176.600 0.399 0.000 1.157 230 K CA -0.273 56.286 56.287 0.453 0.000 1.079 230 K CB -0.387 32.306 32.500 0.322 0.000 1.331 230 K HN 0.411 nan 8.250 nan 0.000 0.317 231 V N 2.433 122.563 119.914 0.359 0.000 2.546 231 V HA -0.385 3.735 4.120 -0.000 0.000 0.254 231 V C 2.327 178.577 176.094 0.260 0.000 1.076 231 V CA 1.967 64.459 62.300 0.318 0.000 1.087 231 V CB -1.024 30.922 31.823 0.204 0.000 0.674 231 V HN 0.958 nan 8.190 nan 0.000 0.470 232 c N 0.450 119.148 118.600 0.163 0.000 2.422 232 c HA -0.116 4.454 4.570 -0.000 0.000 0.279 232 c C 2.393 176.505 174.090 0.036 0.000 1.305 232 c CA 0.888 57.264 56.329 0.077 0.000 1.757 232 c CB -1.566 40.957 42.510 0.022 0.000 1.962 232 c HN 0.576 nan 8.230 nan 0.000 0.499 233 N N 0.510 119.191 118.700 -0.032 0.000 2.396 233 N HA -0.006 4.734 4.740 -0.000 0.000 0.180 233 N C 1.017 176.343 175.510 -0.306 0.000 1.028 233 N CA 1.212 54.115 53.050 -0.245 0.000 0.893 233 N CB -0.487 37.712 38.487 -0.482 0.000 0.967 233 N HN 0.780 nan 8.380 nan 0.000 0.440 234 Y N -0.798 119.560 120.300 0.096 0.000 2.458 234 Y HA 0.227 4.777 4.550 -0.000 0.000 0.256 234 Y C 1.911 177.943 175.900 0.220 0.000 1.159 234 Y CA -0.306 57.902 58.100 0.180 0.000 1.261 234 Y CB 0.027 38.598 38.460 0.185 0.000 1.119 234 Y HN -0.210 nan 8.280 nan 0.000 0.524 235 V N -0.495 119.561 119.914 0.237 0.000 2.317 235 V HA -0.366 3.754 4.120 -0.000 0.000 0.251 235 V C 2.136 178.304 176.094 0.123 0.000 1.065 235 V CA 2.462 64.850 62.300 0.148 0.000 1.049 235 V CB -0.810 31.058 31.823 0.076 0.000 0.651 235 V HN 0.408 nan 8.190 nan 0.000 0.450 236 S N -1.498 114.282 115.700 0.133 0.000 2.348 236 S HA -0.265 4.205 4.470 -0.000 0.000 0.221 236 S C 1.480 176.169 174.600 0.148 0.000 1.033 236 S CA 1.803 60.067 58.200 0.107 0.000 1.010 236 S CB -0.571 62.690 63.200 0.102 0.000 0.891 236 S HN 0.768 nan 8.310 nan 0.000 0.442 237 W N 2.656 124.002 121.300 0.077 0.000 2.317 237 W HA -0.175 4.485 4.660 -0.000 0.000 0.318 237 W C 1.738 178.270 176.519 0.021 0.000 1.227 237 W CA 1.292 58.690 57.345 0.088 0.000 1.269 237 W CB -0.730 28.868 29.460 0.230 0.000 1.155 237 W HN 0.197 nan 8.180 nan 0.000 0.484 238 I N 0.847 121.454 120.570 0.061 0.000 2.068 238 I HA -0.446 3.724 4.170 -0.000 0.000 0.238 238 I C 2.545 178.430 176.117 -0.387 0.000 1.046 238 I CA 2.218 63.357 61.300 -0.268 0.000 1.306 238 I CB -0.920 37.065 38.000 -0.026 0.000 1.023 238 I HN -0.022 nan 8.210 nan 0.000 0.399 239 K N 0.060 120.338 120.400 -0.203 0.000 2.044 239 K HA -0.306 4.014 4.320 -0.000 0.000 0.210 239 K C 2.187 178.642 176.600 -0.242 0.000 1.049 239 K CA 1.993 58.160 56.287 -0.200 0.000 0.927 239 K CB -0.260 32.181 32.500 -0.098 0.000 0.713 239 K HN 0.223 nan 8.250 nan 0.000 0.443 240 Q N 0.611 120.279 119.800 -0.221 0.000 2.046 240 Q HA -0.106 4.234 4.340 -0.000 0.000 0.200 240 Q C 1.876 177.686 176.000 -0.316 0.000 0.975 240 Q CA 2.214 57.895 55.803 -0.204 0.000 0.836 240 Q CB -0.415 28.252 28.738 -0.119 0.000 0.896 240 Q HN 0.217 nan 8.270 nan 0.000 0.428 241 T N 0.958 115.192 114.554 -0.533 0.000 2.699 241 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 241 T C 1.763 176.118 174.700 -0.575 0.000 1.036 241 T CA 1.628 63.366 62.100 -0.602 0.000 1.147 241 T CB -0.330 67.933 68.868 -1.008 0.000 0.862 241 T HN 0.270 nan 8.240 nan 0.000 0.446 242 I N 1.274 121.385 120.570 -0.765 0.000 2.179 242 I HA -0.184 3.986 4.170 -0.000 0.000 0.242 242 I C 2.883 178.824 176.117 -0.293 0.000 1.088 242 I CA 1.238 62.032 61.300 -0.843 0.000 1.357 242 I CB -0.450 37.016 38.000 -0.890 0.000 1.051 242 I HN 0.196 nan 8.210 nan 0.000 0.409 243 A N -0.239 122.448 122.820 -0.222 0.000 2.070 243 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 243 A C 2.309 179.865 177.584 -0.046 0.000 1.159 243 A CA 1.960 53.939 52.037 -0.097 0.000 0.656 243 A CB -0.405 18.540 19.000 -0.092 0.000 0.800 243 A HN 0.452 nan 8.150 nan 0.000 0.453 244 S N -0.328 115.335 115.700 -0.061 0.000 2.502 244 S HA 0.125 4.595 4.470 -0.000 0.000 0.215 244 S C 0.716 175.341 174.600 0.042 0.000 1.009 244 S CA -0.433 57.758 58.200 -0.014 0.000 0.908 244 S CB 0.072 63.251 63.200 -0.035 0.000 0.801 244 S HN 0.588 nan 8.310 nan 0.000 0.505 245 N N 0.000 118.762 118.700 0.103 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.184 53.050 0.223 0.000 0.885 245 N CB 0.000 38.700 38.487 0.355 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667