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 3btd_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 0.000 176.113 176.117 -0.006 0.000 1.063 16 I CA 0.000 61.299 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 4.270 124.193 119.914 0.014 0.000 2.439 17 V HA 0.688 4.808 4.120 0.000 0.000 0.282 17 V C 1.194 177.298 176.094 0.017 0.000 1.039 17 V CA 0.587 62.892 62.300 0.008 0.000 0.913 17 V CB 1.321 33.154 31.823 0.017 0.000 0.983 17 V HN 1.133 nan 8.190 nan 0.000 0.460 18 G N 3.498 112.302 108.800 0.007 0.000 2.153 18 G HA2 -0.155 3.805 3.960 0.000 0.000 0.252 18 G HA3 -0.155 3.805 3.960 0.000 0.000 0.252 18 G C 0.484 175.404 174.900 0.035 0.000 0.994 18 G CA 0.242 45.349 45.100 0.010 0.000 0.698 18 G HN 1.294 nan 8.290 nan 0.000 0.521 19 G N -0.748 108.066 108.800 0.022 0.000 2.606 19 G HA2 0.857 4.817 3.960 0.000 0.000 0.262 19 G HA3 0.857 4.817 3.960 0.000 0.000 0.262 19 G C -0.339 174.611 174.900 0.084 0.000 1.394 19 G CA -0.392 44.722 45.100 0.024 0.000 1.044 19 G HN 1.306 nan 8.290 nan 0.000 0.553 20 Y N -3.219 117.067 120.300 -0.025 0.000 2.581 20 Y HA 0.672 5.222 4.550 0.000 0.000 0.345 20 Y C -0.129 175.749 175.900 -0.037 0.000 1.036 20 Y CA -1.425 56.659 58.100 -0.026 0.000 1.042 20 Y CB 0.579 39.026 38.460 -0.021 0.000 1.289 20 Y HN 0.413 nan 8.280 nan 0.000 0.471 21 T N 1.772 116.366 114.554 0.066 0.000 2.817 21 T HA 0.061 4.412 4.350 0.000 0.000 0.295 21 T C 0.850 175.563 174.700 0.022 0.000 0.958 21 T CA -0.170 61.924 62.100 -0.010 0.000 1.157 21 T CB 0.203 69.095 68.868 0.040 0.000 0.898 21 T HN 0.926 nan 8.240 nan 0.000 0.536 22 c N 2.676 121.200 118.600 -0.127 0.000 2.432 22 c HA 0.346 4.916 4.570 0.000 0.000 0.277 22 c C 1.680 175.785 174.090 0.026 0.000 1.249 22 c CA 0.423 56.707 56.329 -0.076 0.000 1.725 22 c CB -1.612 40.788 42.510 -0.183 0.000 2.028 22 c HN 1.236 nan 8.230 nan 0.000 0.477 23 G N -0.723 108.078 108.800 0.002 0.000 2.841 23 G HA2 0.432 4.393 3.960 0.000 0.000 0.684 23 G HA3 0.432 4.393 3.960 0.000 0.000 0.684 23 G C -0.469 174.434 174.900 0.006 0.000 1.273 23 G CA -0.483 44.630 45.100 0.021 0.000 0.811 23 G HN 1.053 nan 8.290 nan 0.000 0.631 24 A N 2.525 125.357 122.820 0.021 0.000 2.563 24 A HA 0.421 4.741 4.320 0.000 0.000 0.256 24 A C 1.485 179.078 177.584 0.016 0.000 1.056 24 A CA 1.178 53.232 52.037 0.028 0.000 0.775 24 A CB -0.289 18.733 19.000 0.036 0.000 0.973 24 A HN 2.030 nan 8.150 nan 0.000 0.516 25 N N 1.309 120.016 118.700 0.011 0.000 2.735 25 N HA -0.193 4.547 4.740 0.000 0.000 0.248 25 N C 0.829 176.322 175.510 -0.027 0.000 1.083 25 N CA 1.554 54.601 53.050 -0.005 0.000 0.703 25 N CB -1.810 36.688 38.487 0.017 0.000 1.005 25 N HN 1.081 nan 8.380 nan 0.000 0.550 26 T N -4.459 110.068 114.554 -0.046 0.000 3.065 26 T HA 0.232 4.582 4.350 0.000 0.000 0.252 26 T C 0.789 175.433 174.700 -0.092 0.000 1.099 26 T CA 0.289 62.366 62.100 -0.037 0.000 1.063 26 T CB 0.531 69.393 68.868 -0.010 0.000 0.948 26 T HN 0.030 nan 8.240 nan 0.000 0.506 27 V N 3.243 123.036 119.914 -0.202 0.000 2.313 27 V HA 0.315 4.435 4.120 0.000 0.000 0.262 27 V C -1.975 173.816 176.094 -0.504 0.000 1.011 27 V CA -1.620 60.400 62.300 -0.467 0.000 0.858 27 V CB 1.154 32.685 31.823 -0.487 0.000 1.104 27 V HN 0.150 nan 8.190 nan 0.000 0.456 28 P HA -0.112 nan 4.420 nan 0.000 0.228 28 P C 0.976 178.231 177.300 -0.075 0.000 1.151 28 P CA 0.993 64.021 63.100 -0.120 0.000 0.770 28 P CB -0.084 31.621 31.700 0.009 0.000 0.786 29 Y N -1.898 118.428 120.300 0.042 0.000 2.466 29 Y HA 0.368 4.918 4.550 0.000 0.000 0.272 29 Y C 1.006 176.941 175.900 0.058 0.000 1.169 29 Y CA -1.082 57.048 58.100 0.050 0.000 1.285 29 Y CB -1.212 37.273 38.460 0.042 0.000 1.078 29 Y HN -0.157 nan 8.280 nan 0.000 0.523 30 Q N 2.780 122.447 119.800 -0.222 0.000 2.304 30 Q HA 0.446 4.786 4.340 0.000 0.000 0.260 30 Q C -0.477 175.600 176.000 0.128 0.000 0.965 30 Q CA -0.454 55.316 55.803 -0.054 0.000 0.898 30 Q CB 1.299 29.890 28.738 -0.245 0.000 1.196 30 Q HN 0.351 nan 8.270 nan 0.000 0.402 31 V N 0.710 120.743 119.914 0.198 0.000 3.074 31 V HA 0.858 4.978 4.120 0.000 0.000 0.314 31 V C -0.770 175.493 176.094 0.282 0.000 1.117 31 V CA -0.726 61.699 62.300 0.209 0.000 1.014 31 V CB 2.049 33.934 31.823 0.104 0.000 1.057 31 V HN 0.730 nan 8.190 nan 0.000 0.438 32 S N 2.403 118.170 115.700 0.112 0.000 2.454 32 S HA 0.720 5.190 4.470 0.000 0.000 0.306 32 S C -0.753 173.724 174.600 -0.205 0.000 1.100 32 S CA -0.761 57.437 58.200 -0.003 0.000 1.087 32 S CB 0.808 63.839 63.200 -0.282 0.000 1.019 32 S HN 0.804 nan 8.310 nan 0.000 0.480 33 L N 5.234 126.205 121.223 -0.420 0.000 2.264 33 L HA 0.506 4.847 4.340 0.000 0.000 0.289 33 L C 0.584 177.100 176.870 -0.590 0.000 1.044 33 L CA -0.653 53.855 54.840 -0.553 0.000 0.807 33 L CB 0.990 42.531 42.059 -0.864 0.000 1.192 33 L HN 0.679 nan 8.230 nan 0.000 0.425 38 G N 1.135 109.812 108.800 -0.206 0.000 2.195 38 G HA2 -0.133 3.828 3.960 0.000 0.000 0.224 38 G HA3 -0.133 3.828 3.960 0.000 0.000 0.224 38 G C -0.268 174.700 174.900 0.114 0.000 0.990 38 G CA 0.617 45.701 45.100 -0.028 0.000 0.639 38 G HN 1.795 nan 8.290 nan 0.000 0.514 39 Y N -2.677 117.604 120.300 -0.033 0.000 2.765 39 Y HA 0.647 5.197 4.550 0.000 0.000 0.350 39 Y C -0.526 175.393 175.900 0.032 0.000 1.196 39 Y CA -1.256 56.830 58.100 -0.023 0.000 1.119 39 Y CB 0.042 38.485 38.460 -0.029 0.000 1.368 39 Y HN 0.480 nan 8.280 nan 0.000 0.463 40 H N 2.551 121.624 119.070 0.005 0.000 2.975 40 H HA 0.324 4.881 4.556 0.000 0.000 0.303 40 H C 0.016 175.391 175.328 0.079 0.000 1.023 40 H CA 0.540 56.530 56.048 -0.096 0.000 1.473 40 H CB 0.504 30.166 29.762 -0.166 0.000 1.498 40 H HN 0.643 nan 8.280 nan 0.000 0.549 41 F N 1.402 120.984 119.950 -0.613 0.000 2.789 41 F HA 0.434 4.961 4.527 0.000 0.000 0.320 41 F C -0.413 175.179 175.800 -0.348 0.000 1.079 41 F CA -0.750 57.058 58.000 -0.320 0.000 1.205 41 F CB -0.022 38.819 39.000 -0.265 0.000 1.046 41 F HN 0.443 nan 8.300 nan 0.000 0.586 42 c N 0.324 118.185 118.600 -1.231 0.000 3.306 42 c HA 0.774 5.345 4.570 0.000 0.000 0.335 42 c C 0.605 174.383 174.090 -0.521 0.000 1.382 42 c CA -0.527 55.385 56.329 -0.694 0.000 1.254 42 c CB 1.196 43.304 42.510 -0.671 0.000 1.555 42 c HN 0.693 nan 8.230 nan 0.000 0.463 43 G N -0.330 108.403 108.800 -0.113 0.000 2.753 43 G HA2 0.860 4.820 3.960 0.000 0.000 0.285 43 G HA3 0.860 4.820 3.960 0.000 0.000 0.285 43 G C -0.381 174.517 174.900 -0.003 0.000 1.344 43 G CA 0.080 45.230 45.100 0.083 0.000 1.050 43 G HN 1.515 nan 8.290 nan 0.000 0.532 44 G N -1.875 106.968 108.800 0.072 0.000 2.466 44 G HA2 0.516 4.476 3.960 0.000 0.000 0.291 44 G HA3 0.516 4.476 3.960 0.000 0.000 0.291 44 G C -1.352 173.622 174.900 0.125 0.000 1.460 44 G CA -0.298 44.840 45.100 0.064 0.000 0.791 44 G HN 0.898 nan 8.290 nan 0.000 0.505 45 S N -0.641 115.142 115.700 0.138 0.000 2.500 45 S HA 0.564 5.034 4.470 0.000 0.000 0.301 45 S C -0.765 173.937 174.600 0.170 0.000 1.092 45 S CA -0.538 57.780 58.200 0.197 0.000 1.030 45 S CB 1.786 65.096 63.200 0.182 0.000 1.031 45 S HN 0.774 nan 8.310 nan 0.000 0.483 46 L N 4.644 125.985 121.223 0.197 0.000 2.278 46 L HA 0.470 4.810 4.340 0.000 0.000 0.287 46 L C 0.413 177.372 176.870 0.148 0.000 1.072 46 L CA 0.171 55.110 54.840 0.165 0.000 0.819 46 L CB 0.054 42.209 42.059 0.160 0.000 1.176 46 L HN 0.812 nan 8.230 nan 0.000 0.435 47 I N 1.439 122.090 120.570 0.134 0.000 4.082 47 I HA 0.425 4.595 4.170 0.000 0.000 0.337 47 I C 0.150 176.326 176.117 0.098 0.000 1.352 47 I CA -0.174 61.181 61.300 0.093 0.000 1.097 47 I CB -0.002 38.040 38.000 0.070 0.000 1.048 47 I HN 0.598 nan 8.210 nan 0.000 0.393 48 N N 0.974 119.760 118.700 0.142 0.000 2.745 48 N HA 0.044 4.784 4.740 0.000 0.000 0.256 48 N C 0.463 176.066 175.510 0.154 0.000 1.268 48 N CA 0.494 53.637 53.050 0.154 0.000 0.887 48 N CB 2.033 40.661 38.487 0.235 0.000 1.575 48 N HN 0.049 nan 8.380 nan 0.000 0.496 49 S N 1.176 116.948 115.700 0.121 0.000 2.500 49 S HA -0.147 4.323 4.470 0.000 0.000 0.239 49 S C 1.105 175.746 174.600 0.068 0.000 0.989 49 S CA 1.195 59.447 58.200 0.087 0.000 0.951 49 S CB 0.016 63.256 63.200 0.066 0.000 0.759 49 S HN 0.691 nan 8.310 nan 0.000 0.523 50 Q N -1.285 118.575 119.800 0.100 0.000 2.140 50 Q HA 0.312 4.652 4.340 0.000 0.000 0.227 50 Q C -1.312 174.572 176.000 -0.194 0.000 0.798 50 Q CA -0.423 55.354 55.803 -0.044 0.000 0.987 50 Q CB 0.709 29.410 28.738 -0.061 0.000 1.161 50 Q HN 0.646 nan 8.270 nan 0.000 0.480 51 W N -0.205 121.099 121.300 0.007 0.000 2.819 51 W HA 0.612 5.272 4.660 0.000 0.000 0.337 51 W C -0.935 175.594 176.519 0.017 0.000 1.077 51 W CA -0.640 56.707 57.345 0.003 0.000 1.226 51 W CB 1.651 31.102 29.460 -0.015 0.000 1.419 51 W HN -0.332 nan 8.180 nan 0.000 0.502 52 V N 3.300 123.377 119.914 0.272 0.000 2.735 52 V HA 0.567 4.687 4.120 0.000 0.000 0.310 52 V C -0.993 175.215 176.094 0.190 0.000 1.061 52 V CA -1.171 61.236 62.300 0.178 0.000 0.913 52 V CB 1.952 33.830 31.823 0.092 0.000 1.005 52 V HN 0.320 nan 8.190 nan 0.000 0.428 53 V N 3.954 123.957 119.914 0.149 0.000 2.513 53 V HA 0.912 5.032 4.120 0.000 0.000 0.299 53 V C -0.114 176.034 176.094 0.090 0.000 1.035 53 V CA 0.515 62.895 62.300 0.134 0.000 0.889 53 V CB 1.927 33.826 31.823 0.128 0.000 0.988 53 V HN 1.062 nan 8.190 nan 0.000 0.440 54 S N 4.309 120.046 115.700 0.063 0.000 2.843 54 S HA 0.872 5.342 4.470 0.000 0.000 0.301 54 S C -0.529 174.048 174.600 -0.037 0.000 1.206 54 S CA -0.010 58.192 58.200 0.004 0.000 0.875 54 S CB 1.457 64.635 63.200 -0.035 0.000 1.248 54 S HN 1.609 nan 8.310 nan 0.000 0.555 55 A N 0.559 123.304 122.820 -0.126 0.000 2.304 55 A HA 0.762 5.082 4.320 0.000 0.000 0.301 55 A C 1.190 178.610 177.584 -0.273 0.000 1.132 55 A CA 0.171 52.080 52.037 -0.213 0.000 0.819 55 A CB 0.409 19.191 19.000 -0.362 0.000 1.094 55 A HN 1.390 nan 8.150 nan 0.000 0.492 56 A N 0.933 123.547 122.820 -0.344 0.000 1.972 56 A HA -0.144 4.176 4.320 0.000 0.000 0.219 56 A C 1.715 179.046 177.584 -0.423 0.000 1.169 56 A CA 1.741 53.473 52.037 -0.508 0.000 0.635 56 A CB -0.964 17.357 19.000 -1.131 0.000 0.810 56 A HN 1.064 nan 8.150 nan 0.000 0.446 57 H N -2.244 116.657 119.070 -0.282 0.000 2.559 57 H HA 0.014 4.570 4.556 0.000 0.000 0.273 57 H C 1.204 176.576 175.328 0.074 0.000 1.000 57 H CA 1.138 57.171 56.048 -0.025 0.000 1.195 57 H CB -0.682 29.131 29.762 0.085 0.000 1.368 57 H HN 0.393 nan 8.280 nan 0.000 0.592 58 c N 1.204 119.660 118.600 -0.240 0.000 2.613 58 c HA 0.077 4.648 4.570 0.000 0.000 0.273 58 c C 0.690 174.867 174.090 0.144 0.000 1.304 58 c CA -0.714 55.613 56.329 -0.003 0.000 1.702 58 c CB -2.328 40.099 42.510 -0.138 0.000 1.792 58 c HN 0.524 nan 8.230 nan 0.000 0.588 59 Y N 2.947 123.249 120.300 0.003 0.000 2.632 59 Y HA 0.332 4.882 4.550 0.000 0.000 0.329 59 Y C 0.328 176.231 175.900 0.004 0.000 1.174 59 Y CA 0.843 58.951 58.100 0.013 0.000 1.469 59 Y CB -0.029 38.423 38.460 -0.013 0.000 1.242 59 Y HN 0.232 nan 8.280 nan 0.000 0.540 60 K N 3.177 122.973 120.400 -1.007 0.000 2.568 60 K HA 0.393 4.713 4.320 0.000 0.000 0.273 60 K C -1.139 175.003 176.600 -0.763 0.000 0.951 60 K CA -0.804 55.014 56.287 -0.782 0.000 0.854 60 K CB 1.613 33.730 32.500 -0.638 0.000 1.424 60 K HN 0.693 nan 8.250 nan 0.000 0.427 61 S N -0.011 115.395 115.700 -0.489 0.000 2.632 61 S HA 0.547 5.017 4.470 0.000 0.000 0.271 61 S C 0.735 175.202 174.600 -0.222 0.000 1.260 61 S CA 0.351 58.382 58.200 -0.281 0.000 1.010 61 S CB 1.272 64.388 63.200 -0.139 0.000 0.965 61 S HN 1.015 nan 8.310 nan 0.000 0.534 62 G N 1.069 109.782 108.800 -0.144 0.000 2.246 62 G HA2 -0.215 3.745 3.960 0.000 0.000 0.273 62 G HA3 -0.215 3.745 3.960 0.000 0.000 0.273 62 G C -0.117 174.709 174.900 -0.123 0.000 1.055 62 G CA 0.156 45.184 45.100 -0.120 0.000 0.851 62 G HN 0.833 nan 8.290 nan 0.000 0.500 63 I N 0.082 120.588 120.570 -0.106 0.000 2.496 63 I HA 0.260 4.430 4.170 0.000 0.000 0.285 63 I C 0.715 176.793 176.117 -0.064 0.000 1.080 63 I CA 0.021 61.288 61.300 -0.055 0.000 1.404 63 I CB 1.388 39.379 38.000 -0.016 0.000 1.403 63 I HN 0.318 nan 8.210 nan 0.000 0.539 64 Q N 5.965 125.718 119.800 -0.079 0.000 2.331 64 Q HA 0.465 4.805 4.340 0.000 0.000 0.267 64 Q C -1.594 174.324 176.000 -0.138 0.000 1.006 64 Q CA -0.712 55.031 55.803 -0.101 0.000 0.818 64 Q CB 2.066 30.728 28.738 -0.127 0.000 1.276 64 Q HN 0.484 nan 8.270 nan 0.000 0.450 65 V N 4.804 124.656 119.914 -0.103 0.000 2.465 65 V HA 0.447 4.568 4.120 0.000 0.000 0.279 65 V C -0.160 175.876 176.094 -0.097 0.000 1.045 65 V CA -0.414 61.826 62.300 -0.101 0.000 0.938 65 V CB 1.315 33.107 31.823 -0.051 0.000 0.986 65 V HN 0.739 nan 8.190 nan 0.000 0.467 66 R N 4.786 125.200 120.500 -0.143 0.000 2.360 66 R HA 0.655 4.996 4.340 0.000 0.000 0.318 66 R C -1.345 174.970 176.300 0.025 0.000 0.950 66 R CA -0.654 55.378 56.100 -0.114 0.000 0.837 66 R CB 1.442 31.488 30.300 -0.424 0.000 1.165 66 R HN 0.458 nan 8.270 nan 0.000 0.458 70 E N 0.385 120.692 120.200 0.178 0.000 2.343 70 E HA 0.405 4.755 4.350 0.000 0.000 0.269 70 E C 0.110 176.899 176.600 0.315 0.000 1.047 70 E CA -0.167 56.349 56.400 0.193 0.000 0.874 70 E CB 2.563 32.302 29.700 0.065 0.000 1.033 70 E HN 0.218 nan 8.360 nan 0.000 0.409 71 D N 0.679 121.233 120.400 0.256 0.000 3.093 71 D HA -0.069 4.571 4.640 0.000 0.000 0.206 71 D C -0.160 176.336 176.300 0.326 0.000 1.512 71 D CA -0.097 54.077 54.000 0.289 0.000 1.420 71 D CB 0.245 41.135 40.800 0.149 0.000 1.166 71 D HN 0.238 nan 8.370 nan 0.000 0.285 72 N N 1.274 120.072 118.700 0.163 0.000 2.415 72 N HA 0.094 4.834 4.740 0.000 0.000 0.246 72 N C 1.175 176.679 175.510 -0.010 0.000 1.078 72 N CA -0.105 53.008 53.050 0.104 0.000 0.942 72 N CB 0.521 39.049 38.487 0.069 0.000 1.140 72 N HN 0.437 nan 8.380 nan 0.000 0.501 73 I N 0.278 120.745 120.570 -0.173 0.000 3.083 73 I HA -0.027 4.144 4.170 0.000 0.000 0.273 73 I C 0.632 176.643 176.117 -0.176 0.000 1.297 73 I CA 0.561 61.647 61.300 -0.356 0.000 1.452 73 I CB -0.133 37.417 38.000 -0.750 0.000 1.078 73 I HN 0.210 nan 8.210 nan 0.000 0.484 74 N N 1.175 119.827 118.700 -0.080 0.000 2.356 74 N HA 0.130 4.870 4.740 0.000 0.000 0.178 74 N C 0.415 175.926 175.510 0.003 0.000 1.075 74 N CA 0.677 53.708 53.050 -0.032 0.000 0.889 74 N CB 1.359 39.839 38.487 -0.011 0.000 0.999 74 N HN 0.434 nan 8.380 nan 0.000 0.464 75 V N -1.445 118.478 119.914 0.015 0.000 2.789 75 V HA 0.519 4.639 4.120 0.000 0.000 0.311 75 V C -0.191 175.930 176.094 0.044 0.000 1.073 75 V CA -0.881 61.437 62.300 0.030 0.000 0.921 75 V CB 2.232 34.070 31.823 0.025 0.000 1.009 75 V HN -0.260 nan 8.190 nan 0.000 0.426 76 V N 4.899 124.839 119.914 0.043 0.000 2.470 76 V HA 0.307 4.428 4.120 0.000 0.000 0.276 76 V C 1.018 177.121 176.094 0.015 0.000 1.040 76 V CA 0.315 62.635 62.300 0.033 0.000 1.008 76 V CB 0.563 32.386 31.823 -0.000 0.000 0.990 76 V HN 1.089 nan 8.190 nan 0.000 0.477 77 E N 3.387 123.598 120.200 0.018 0.000 2.526 77 E HA 0.282 4.632 4.350 0.000 0.000 0.208 77 E C 1.543 178.144 176.600 0.001 0.000 0.997 77 E CA 0.562 56.971 56.400 0.015 0.000 0.961 77 E CB 0.942 30.661 29.700 0.032 0.000 1.030 77 E HN 1.061 nan 8.360 nan 0.000 0.483 78 G N 0.729 109.518 108.800 -0.019 0.000 2.217 78 G HA2 -0.400 3.561 3.960 0.000 0.000 0.246 78 G HA3 -0.400 3.561 3.960 0.000 0.000 0.246 78 G C 0.771 175.655 174.900 -0.026 0.000 0.990 78 G CA 0.473 45.554 45.100 -0.033 0.000 0.627 78 G HN 0.435 nan 8.290 nan 0.000 0.522 79 N N 0.341 119.039 118.700 -0.003 0.000 2.236 79 N HA 0.494 5.234 4.740 0.000 0.000 0.196 79 N C 0.627 176.147 175.510 0.017 0.000 1.114 79 N CA 1.164 54.219 53.050 0.009 0.000 0.859 79 N CB 0.006 38.510 38.487 0.027 0.000 0.982 79 N HN 0.660 nan 8.380 nan 0.000 0.493 80 E N 0.115 120.316 120.200 0.002 0.000 2.374 80 E HA 0.398 4.749 4.350 0.000 0.000 0.260 80 E C -0.470 176.106 176.600 -0.041 0.000 1.101 80 E CA 0.072 56.492 56.400 0.034 0.000 0.907 80 E CB 0.779 30.524 29.700 0.075 0.000 1.014 80 E HN 0.496 nan 8.360 nan 0.000 0.427 81 Q N 1.383 121.235 119.800 0.086 0.000 2.269 81 Q HA 0.344 4.685 4.340 0.000 0.000 0.263 81 Q C -1.358 174.834 176.000 0.320 0.000 0.983 81 Q CA -0.561 55.282 55.803 0.068 0.000 0.777 81 Q CB 1.234 30.009 28.738 0.062 0.000 1.273 81 Q HN 0.351 nan 8.270 nan 0.000 0.440 82 F N 3.383 123.316 119.950 -0.027 0.000 2.411 82 F HA 0.570 5.097 4.527 0.000 0.000 0.352 82 F C 0.051 175.829 175.800 -0.037 0.000 1.123 82 F CA -1.290 56.688 58.000 -0.036 0.000 1.044 82 F CB 0.733 39.709 39.000 -0.039 0.000 1.135 82 F HN 0.348 nan 8.300 nan 0.000 0.461 83 I N 2.599 123.248 120.570 0.131 0.000 2.499 83 I HA 0.265 4.435 4.170 0.000 0.000 0.288 83 I C -0.183 175.934 176.117 0.001 0.000 1.048 83 I CA -0.711 60.617 61.300 0.047 0.000 1.062 83 I CB 2.246 40.257 38.000 0.017 0.000 1.238 83 I HN 0.465 nan 8.210 nan 0.000 0.426 84 S N 3.999 119.692 115.700 -0.012 0.000 2.603 84 S HA 0.698 5.168 4.470 0.000 0.000 0.268 84 S C 0.166 174.729 174.600 -0.061 0.000 1.317 84 S CA -0.859 57.318 58.200 -0.038 0.000 1.012 84 S CB 1.559 64.739 63.200 -0.033 0.000 0.926 84 S HN 0.707 nan 8.310 nan 0.000 0.539 85 A N 1.216 123.994 122.820 -0.069 0.000 2.363 85 A HA 0.530 4.850 4.320 0.000 0.000 0.270 85 A C 1.149 178.681 177.584 -0.087 0.000 1.121 85 A CA -0.234 51.749 52.037 -0.090 0.000 0.800 85 A CB 0.172 19.131 19.000 -0.069 0.000 1.052 85 A HN 1.145 nan 8.150 nan 0.000 0.493 86 S N 1.320 116.947 115.700 -0.122 0.000 2.497 86 S HA 0.246 4.716 4.470 0.000 0.000 0.221 86 S C 0.506 175.060 174.600 -0.077 0.000 1.037 86 S CA 0.279 58.421 58.200 -0.097 0.000 0.920 86 S CB 0.028 63.158 63.200 -0.116 0.000 0.800 86 S HN 0.659 nan 8.310 nan 0.000 0.505 87 K N 0.443 120.781 120.400 -0.104 0.000 2.523 87 K HA 0.605 4.925 4.320 0.000 0.000 0.257 87 K C -1.677 174.929 176.600 0.011 0.000 0.932 87 K CA -0.342 55.923 56.287 -0.037 0.000 0.812 87 K CB 2.376 34.845 32.500 -0.052 0.000 1.326 87 K HN -0.020 nan 8.250 nan 0.000 0.433 88 S N 2.195 117.964 115.700 0.114 0.000 2.756 88 S HA 0.473 4.943 4.470 0.000 0.000 0.303 88 S C -0.829 173.884 174.600 0.188 0.000 1.135 88 S CA -0.631 57.687 58.200 0.197 0.000 1.066 88 S CB 0.343 63.751 63.200 0.348 0.000 1.008 88 S HN 0.384 nan 8.310 nan 0.000 0.482 89 I N 3.386 124.078 120.570 0.204 0.000 2.359 89 I HA 0.344 4.514 4.170 0.000 0.000 0.284 89 I C -0.201 176.051 176.117 0.226 0.000 1.018 89 I CA -0.657 60.757 61.300 0.189 0.000 1.173 89 I CB 1.320 39.447 38.000 0.211 0.000 1.326 89 I HN 0.237 nan 8.210 nan 0.000 0.462 90 V N 5.367 125.349 119.914 0.115 0.000 2.732 90 V HA 0.079 4.199 4.120 0.000 0.000 0.297 90 V C 0.719 176.910 176.094 0.161 0.000 1.060 90 V CA -0.530 61.820 62.300 0.082 0.000 1.038 90 V CB 0.970 32.751 31.823 -0.069 0.000 1.003 90 V HN 0.614 nan 8.190 nan 0.000 0.481 91 H N 7.648 126.714 119.070 -0.008 0.000 3.070 91 H HA 0.017 4.573 4.556 0.000 0.000 0.313 91 H C -1.391 173.905 175.328 -0.053 0.000 0.997 91 H CA -0.979 54.934 56.048 -0.224 0.000 1.438 91 H CB 1.515 30.963 29.762 -0.523 0.000 1.455 91 H HN 0.422 nan 8.280 nan 0.000 0.575 92 P HA -0.115 nan 4.420 nan 0.000 0.218 92 P C 0.566 177.890 177.300 0.041 0.000 1.146 92 P CA 1.021 64.066 63.100 -0.092 0.000 0.813 92 P CB 0.372 31.992 31.700 -0.134 0.000 0.778 93 S N -2.067 113.771 115.700 0.231 0.000 2.575 93 S HA 0.084 4.554 4.470 0.000 0.000 0.237 93 S C 0.263 174.974 174.600 0.185 0.000 0.975 93 S CA -0.637 57.694 58.200 0.218 0.000 0.960 93 S CB -0.836 62.495 63.200 0.219 0.000 0.822 93 S HN 0.108 nan 8.310 nan 0.000 0.472 94 Y N 3.877 124.233 120.300 0.093 0.000 2.610 94 Y HA 0.229 4.780 4.550 0.000 0.000 0.332 94 Y C 0.102 176.000 175.900 -0.002 0.000 1.201 94 Y CA -0.377 57.730 58.100 0.012 0.000 1.465 94 Y CB 0.232 38.699 38.460 0.013 0.000 1.283 94 Y HN 0.079 nan 8.280 nan 0.000 0.563 95 N N 3.529 121.818 118.700 -0.685 0.000 2.479 95 N HA 0.084 4.824 4.740 0.000 0.000 0.261 95 N C 0.187 175.123 175.510 -0.956 0.000 0.979 95 N CA 0.245 52.927 53.050 -0.613 0.000 0.930 95 N CB 1.450 39.756 38.487 -0.302 0.000 1.172 95 N HN 0.782 nan 8.380 nan 0.000 0.499 96 S N 1.842 117.042 115.700 -0.833 0.000 2.474 96 S HA -0.107 4.363 4.470 0.000 0.000 0.235 96 S C 1.369 175.791 174.600 -0.297 0.000 0.997 96 S CA 0.639 58.518 58.200 -0.534 0.000 0.949 96 S CB -0.145 62.940 63.200 -0.193 0.000 0.766 96 S HN 0.500 nan 8.310 nan 0.000 0.517 97 N N 1.763 120.297 118.700 -0.277 0.000 2.258 97 N HA -0.005 4.735 4.740 0.000 0.000 0.183 97 N C 2.174 177.535 175.510 -0.249 0.000 1.029 97 N CA 1.376 54.298 53.050 -0.213 0.000 0.857 97 N CB -0.904 37.486 38.487 -0.161 0.000 1.008 97 N HN 0.923 nan 8.380 nan 0.000 0.433 98 T N -0.976 113.429 114.554 -0.249 0.000 3.067 98 T HA 0.213 4.564 4.350 0.000 0.000 0.257 98 T C 1.049 175.585 174.700 -0.274 0.000 1.105 98 T CA 0.334 62.291 62.100 -0.238 0.000 1.104 98 T CB -0.466 68.309 68.868 -0.156 0.000 0.925 98 T HN 0.353 nan 8.240 nan 0.000 0.498 99 L N -0.127 120.932 121.223 -0.272 0.000 4.759 99 L HA -0.179 4.162 4.340 0.000 0.000 0.419 99 L C 0.351 177.236 176.870 0.025 0.000 1.093 99 L CA 0.292 55.050 54.840 -0.137 0.000 1.037 99 L CB -2.726 39.129 42.059 -0.340 0.000 2.095 99 L HN 0.546 nan 8.230 nan 0.000 0.739 100 N N 1.678 120.353 118.700 -0.042 0.000 2.520 100 N HA 0.086 4.827 4.740 0.000 0.000 0.273 100 N C 0.495 176.046 175.510 0.070 0.000 1.155 100 N CA 0.144 53.210 53.050 0.028 0.000 0.967 100 N CB 0.355 38.833 38.487 -0.014 0.000 1.092 100 N HN 0.298 nan 8.380 nan 0.000 0.457 101 N N 1.799 120.540 118.700 0.068 0.000 2.783 101 N HA -0.181 4.559 4.740 0.000 0.000 0.247 101 N C -1.273 174.234 175.510 -0.006 0.000 1.089 101 N CA 0.513 53.506 53.050 -0.094 0.000 0.690 101 N CB -1.130 37.211 38.487 -0.244 0.000 0.991 101 N HN 0.679 nan 8.380 nan 0.000 0.552 102 D N 1.359 121.807 120.400 0.081 0.000 2.600 102 D HA 0.379 5.019 4.640 0.000 0.000 0.226 102 D C 0.063 176.276 176.300 -0.145 0.000 1.119 102 D CA 0.142 54.173 54.000 0.051 0.000 1.051 102 D CB -0.262 40.668 40.800 0.216 0.000 1.106 102 D HN 0.502 nan 8.370 nan 0.000 0.491 103 I N 1.728 122.147 120.570 -0.252 0.000 2.802 103 I HA 0.456 4.627 4.170 0.000 0.000 0.298 103 I C -1.699 174.383 176.117 -0.059 0.000 1.176 103 I CA -0.918 60.257 61.300 -0.208 0.000 1.025 103 I CB 1.820 39.564 38.000 -0.426 0.000 1.243 103 I HN 0.121 nan 8.210 nan 0.000 0.424 104 M N 7.539 127.177 119.600 0.064 0.000 2.470 104 M HA 0.536 5.016 4.480 0.000 0.000 0.285 104 M C -2.340 174.094 176.300 0.223 0.000 1.213 104 M CA -0.608 54.794 55.300 0.170 0.000 0.901 104 M CB 2.280 34.925 32.600 0.075 0.000 1.718 104 M HN 0.514 nan 8.290 nan 0.000 0.469 105 L N 4.888 126.279 121.223 0.280 0.000 2.322 105 L HA 0.632 4.972 4.340 0.000 0.000 0.281 105 L C -1.127 175.940 176.870 0.327 0.000 1.014 105 L CA -0.658 54.363 54.840 0.302 0.000 0.815 105 L CB 2.070 44.263 42.059 0.223 0.000 1.247 105 L HN 0.671 nan 8.230 nan 0.000 0.421 106 I N 3.394 124.127 120.570 0.272 0.000 2.389 106 I HA 0.317 4.487 4.170 0.000 0.000 0.288 106 I C -0.197 175.820 176.117 -0.168 0.000 0.999 106 I CA -0.579 60.767 61.300 0.077 0.000 1.129 106 I CB 1.899 39.920 38.000 0.034 0.000 1.288 106 I HN 0.510 nan 8.210 nan 0.000 0.444 107 K N 7.126 127.208 120.400 -0.530 0.000 2.201 107 K HA 0.519 4.839 4.320 0.000 0.000 0.278 107 K C -0.774 175.504 176.600 -0.537 0.000 1.027 107 K CA -0.555 55.077 56.287 -1.093 0.000 0.909 107 K CB 0.954 32.646 32.500 -1.347 0.000 1.062 107 K HN 0.561 nan 8.250 nan 0.000 0.465 108 L N 4.445 125.389 121.223 -0.465 0.000 2.417 108 L HA 0.123 4.463 4.340 0.000 0.000 0.268 108 L C 1.535 178.276 176.870 -0.215 0.000 1.158 108 L CA -0.098 54.595 54.840 -0.245 0.000 0.819 108 L CB 0.821 42.782 42.059 -0.163 0.000 1.112 108 L HN 0.788 nan 8.230 nan 0.000 0.458 109 K N 0.869 121.188 120.400 -0.136 0.000 2.147 109 K HA -0.091 4.229 4.320 0.000 0.000 0.205 109 K C 0.365 176.913 176.600 -0.086 0.000 1.049 109 K CA 0.989 57.214 56.287 -0.103 0.000 0.936 109 K CB 0.259 32.719 32.500 -0.067 0.000 0.722 109 K HN 0.768 nan 8.250 nan 0.000 0.446 110 S N -1.519 114.136 115.700 -0.075 0.000 2.588 110 S HA 0.675 5.145 4.470 0.000 0.000 0.275 110 S C -0.882 173.688 174.600 -0.050 0.000 1.130 110 S CA -1.052 57.117 58.200 -0.053 0.000 0.855 110 S CB 1.859 65.040 63.200 -0.031 0.000 1.116 110 S HN 0.134 nan 8.310 nan 0.000 0.472 111 A N 1.129 123.930 122.820 -0.032 0.000 2.425 111 A HA 0.728 5.048 4.320 0.000 0.000 0.249 111 A C 0.728 178.312 177.584 -0.000 0.000 1.084 111 A CA -0.100 51.928 52.037 -0.015 0.000 0.781 111 A CB -0.423 18.580 19.000 0.004 0.000 1.019 111 A HN 1.662 nan 8.150 nan 0.000 0.490 112 A N 1.419 124.247 122.820 0.012 0.000 2.386 112 A HA 0.588 4.908 4.320 0.000 0.000 0.248 112 A C 0.850 178.450 177.584 0.026 0.000 1.082 112 A CA 0.349 52.400 52.037 0.024 0.000 0.789 112 A CB -0.159 18.864 19.000 0.038 0.000 1.025 112 A HN 1.914 nan 8.150 nan 0.000 0.490 113 S N 1.529 117.244 115.700 0.024 0.000 2.399 113 S HA 0.535 5.005 4.470 0.000 0.000 0.301 113 S C 0.001 174.619 174.600 0.030 0.000 1.093 113 S CA -0.470 57.743 58.200 0.022 0.000 1.077 113 S CB -0.423 62.785 63.200 0.014 0.000 0.980 113 S HN 0.576 nan 8.310 nan 0.000 0.494 114 L N 2.773 124.017 121.223 0.035 0.000 2.360 114 L HA 0.622 4.963 4.340 0.000 0.000 0.276 114 L C 0.702 177.593 176.870 0.036 0.000 1.121 114 L CA -0.147 54.718 54.840 0.042 0.000 0.845 114 L CB -0.161 41.927 42.059 0.049 0.000 1.143 114 L HN 0.917 nan 8.230 nan 0.000 0.452 115 N N 0.541 119.263 118.700 0.038 0.000 0.000 115 N HA 0.483 5.223 4.740 0.000 0.000 0.000 115 N C 0.586 176.118 175.510 0.037 0.000 0.000 115 N CA 0.002 nan 53.050 nan 0.000 0.000 115 N CB 0.385 nan 38.487 nan 0.000 0.000 115 N HN 0.501 nan 8.380 nan 0.000 0.000 116 S N -1.190 114.529 115.700 0.031 0.000 2.368 116 S HA 0.160 4.631 4.470 0.000 0.000 0.225 116 S C 2.377 176.997 174.600 0.033 0.000 1.030 116 S CA 3.342 61.561 58.200 0.032 0.000 0.999 116 S CB -0.572 nan 63.200 nan 0.000 0.844 116 S HN 1.719 nan 8.310 nan 0.000 0.459 117 R N 0.216 120.734 120.500 0.031 0.000 2.161 117 R HA 0.537 4.877 4.340 0.000 0.000 0.213 117 R C 0.689 177.011 176.300 0.036 0.000 1.055 117 R CA 1.081 57.199 56.100 0.030 0.000 0.996 117 R CB -0.717 nan 30.300 nan 0.000 0.901 117 R HN 0.391 nan 8.270 nan 0.000 0.456 118 V N 0.382 120.323 119.914 0.046 0.000 2.443 118 V HA 0.789 4.910 4.120 0.000 0.000 0.293 118 V C -0.518 175.619 176.094 0.071 0.000 1.021 118 V CA -0.728 61.607 62.300 0.059 0.000 0.848 118 V CB 1.012 32.871 31.823 0.059 0.000 0.998 118 V HN 0.694 nan 8.190 nan 0.000 0.424 119 A N 3.604 126.482 122.820 0.097 0.000 2.587 119 A HA 0.927 5.247 4.320 0.000 0.000 0.293 119 A C -0.216 177.465 177.584 0.162 0.000 1.087 119 A CA -0.334 51.772 52.037 0.115 0.000 0.692 119 A CB 2.035 21.104 19.000 0.115 0.000 1.291 119 A HN 0.962 nan 8.150 nan 0.000 0.407 120 S N 0.058 115.837 115.700 0.132 0.000 2.672 120 S HA 0.735 5.205 4.470 0.000 0.000 0.276 120 S C -0.250 174.406 174.600 0.093 0.000 1.207 120 S CA -0.360 57.917 58.200 0.129 0.000 1.002 120 S CB 1.081 64.335 63.200 0.090 0.000 0.998 120 S HN 1.331 nan 8.310 nan 0.000 0.542 121 I N 1.153 121.732 120.570 0.014 0.000 2.493 121 I HA 0.476 4.646 4.170 0.000 0.000 0.298 121 I C -0.205 175.854 176.117 -0.098 0.000 0.998 121 I CA -0.306 60.895 61.300 -0.164 0.000 1.137 121 I CB 1.916 39.590 38.000 -0.544 0.000 1.310 121 I HN 0.821 nan 8.210 nan 0.000 0.445 122 S N 6.577 122.218 115.700 -0.098 0.000 2.580 122 S HA 0.469 4.939 4.470 0.000 0.000 0.274 122 S C -0.031 174.536 174.600 -0.054 0.000 1.329 122 S CA -0.619 57.547 58.200 -0.056 0.000 1.036 122 S CB 0.403 63.576 63.200 -0.045 0.000 0.919 122 S HN 0.487 nan 8.310 nan 0.000 0.515 123 L N 3.758 124.966 121.223 -0.025 0.000 2.436 123 L HA 0.356 4.696 4.340 0.000 0.000 0.265 123 L C -1.815 175.049 176.870 -0.010 0.000 1.168 123 L CA -1.942 52.895 54.840 -0.006 0.000 0.815 123 L CB 0.246 42.310 42.059 0.010 0.000 1.109 123 L HN 0.395 nan 8.230 nan 0.000 0.462 124 P HA 0.217 nan 4.420 nan 0.000 0.279 124 P C -0.379 176.917 177.300 -0.006 0.000 1.239 124 P CA -0.254 62.840 63.100 -0.010 0.000 0.789 124 P CB 0.754 32.449 31.700 -0.009 0.000 0.933 128 c N 2.122 120.689 118.600 -0.056 0.000 2.644 128 c HA 0.763 5.333 4.570 0.000 0.000 0.417 128 c C 1.454 175.477 174.090 -0.112 0.000 1.304 128 c CA 0.292 56.569 56.329 -0.087 0.000 2.035 128 c CB -0.472 41.989 42.510 -0.081 0.000 2.673 128 c HN 1.083 nan 8.230 nan 0.000 0.602 129 A N 3.168 125.885 122.820 -0.171 0.000 2.302 129 A HA 0.656 4.977 4.320 0.000 0.000 0.285 129 A C 0.449 177.924 177.584 -0.182 0.000 1.105 129 A CA -0.202 51.729 52.037 -0.177 0.000 0.816 129 A CB 0.351 19.219 19.000 -0.221 0.000 1.067 129 A HN 1.056 nan 8.150 nan 0.000 0.489 133 G N 0.580 109.344 108.800 -0.059 0.000 2.234 133 G HA2 -0.100 3.861 3.960 0.000 0.000 0.235 133 G HA3 -0.100 3.861 3.960 0.000 0.000 0.235 133 G C 0.541 175.408 174.900 -0.054 0.000 0.997 133 G CA 0.624 45.693 45.100 -0.050 0.000 0.623 133 G HN 1.781 nan 8.290 nan 0.000 0.514 134 T N 2.050 116.561 114.554 -0.071 0.000 2.902 134 T HA 0.541 4.891 4.350 0.000 0.000 0.301 134 T C 0.619 175.282 174.700 -0.062 0.000 1.012 134 T CA 1.020 63.078 62.100 -0.070 0.000 1.151 134 T CB 1.220 70.030 68.868 -0.097 0.000 0.946 134 T HN 1.195 nan 8.240 nan 0.000 0.542 135 Q N 1.341 121.117 119.800 -0.039 0.000 2.267 135 Q HA 0.504 4.844 4.340 0.000 0.000 0.255 135 Q C -0.105 175.883 176.000 -0.020 0.000 0.923 135 Q CA -0.770 55.021 55.803 -0.021 0.000 0.925 135 Q CB 0.283 29.025 28.738 0.006 0.000 1.195 135 Q HN 0.964 nan 8.270 nan 0.000 0.417 136 c N 1.079 119.669 118.600 -0.016 0.000 2.971 136 c HA 0.828 5.398 4.570 0.000 0.000 0.310 136 c C -0.605 173.494 174.090 0.015 0.000 1.285 136 c CA -0.814 55.506 56.329 -0.014 0.000 1.593 136 c CB 1.595 44.078 42.510 -0.044 0.000 2.076 136 c HN 1.029 nan 8.230 nan 0.000 0.472 137 L N 2.385 123.624 121.223 0.027 0.000 2.280 137 L HA 0.698 5.039 4.340 0.000 0.000 0.287 137 L C -0.776 176.107 176.870 0.021 0.000 1.023 137 L CA 0.046 54.915 54.840 0.047 0.000 0.819 137 L CB 0.283 42.392 42.059 0.083 0.000 1.212 137 L HN 0.566 nan 8.230 nan 0.000 0.420 138 I N 4.219 124.785 120.570 -0.006 0.000 2.412 138 I HA 0.602 4.772 4.170 0.000 0.000 0.296 138 I C -0.156 175.928 176.117 -0.055 0.000 0.987 138 I CA -0.373 60.917 61.300 -0.016 0.000 1.180 138 I CB 1.838 39.831 38.000 -0.011 0.000 1.340 138 I HN 0.724 nan 8.210 nan 0.000 0.455 139 S N 3.301 118.963 115.700 -0.064 0.000 2.595 139 S HA 1.008 5.478 4.470 0.000 0.000 0.281 139 S C -0.486 173.997 174.600 -0.196 0.000 1.117 139 S CA -0.764 57.326 58.200 -0.182 0.000 0.873 139 S CB 2.496 65.549 63.200 -0.246 0.000 1.108 139 S HN 1.120 nan 8.310 nan 0.000 0.477 140 G N -0.264 108.329 108.800 -0.345 0.000 2.316 140 G HA2 0.392 4.352 3.960 0.000 0.000 0.296 140 G HA3 0.392 4.352 3.960 0.000 0.000 0.296 140 G C -1.456 173.219 174.900 -0.374 0.000 1.399 140 G CA -0.817 44.104 45.100 -0.298 0.000 0.833 140 G HN 0.639 nan 8.290 nan 0.000 0.565 141 W N 1.277 122.527 121.300 -0.084 0.000 3.015 141 W HA 0.407 5.067 4.660 0.000 0.000 0.429 141 W C 1.008 177.510 176.519 -0.029 0.000 0.976 141 W CA -0.157 57.084 57.345 -0.173 0.000 2.086 141 W CB 0.892 30.048 29.460 -0.508 0.000 1.125 141 W HN 0.807 nan 8.180 nan 0.000 0.721 142 G N 1.125 110.068 108.800 0.239 0.000 2.621 142 G HA2 -0.050 3.910 3.960 0.000 0.000 0.271 142 G HA3 -0.050 3.910 3.960 0.000 0.000 0.271 142 G C 0.042 175.065 174.900 0.206 0.000 1.236 142 G CA -0.435 44.852 45.100 0.311 0.000 0.958 142 G HN -0.048 nan 8.290 nan 0.000 0.512 143 N N -0.736 118.033 118.700 0.114 0.000 2.356 143 N HA -0.017 4.723 4.740 0.000 0.000 0.252 143 N C 1.448 176.881 175.510 -0.128 0.000 1.241 143 N CA 0.798 53.676 53.050 -0.287 0.000 0.861 143 N CB 0.931 39.241 38.487 -0.296 0.000 1.075 143 N HN 0.485 nan 8.380 nan 0.000 0.461 144 T N -1.260 113.199 114.554 -0.158 0.000 3.105 144 T HA 0.201 4.552 4.350 0.000 0.000 0.253 144 T C 0.115 174.773 174.700 -0.070 0.000 1.047 144 T CA -0.252 61.800 62.100 -0.079 0.000 0.944 144 T CB 0.033 68.867 68.868 -0.057 0.000 1.016 144 T HN 0.184 nan 8.240 nan 0.000 0.544 145 K N 0.499 120.842 120.400 -0.096 0.000 2.270 145 K HA 0.828 5.149 4.320 0.000 0.000 0.255 145 K C 1.399 177.974 176.600 -0.041 0.000 0.936 145 K CA 0.014 56.263 56.287 -0.063 0.000 0.809 145 K CB 1.136 33.592 32.500 -0.074 0.000 1.131 145 K HN 0.329 nan 8.250 nan 0.000 0.427 146 S N 0.621 116.311 115.700 -0.017 0.000 2.362 146 S HA 0.172 4.642 4.470 0.000 0.000 0.221 146 S C 1.307 175.908 174.600 0.001 0.000 1.032 146 S CA 1.448 59.649 58.200 0.000 0.000 0.973 146 S CB -0.131 nan 63.200 nan 0.000 0.849 146 S HN 0.841 nan 8.310 nan 0.000 0.465 147 S N 0.365 116.062 115.700 -0.005 0.000 2.528 147 S HA 0.660 5.130 4.470 0.000 0.000 0.303 147 S C 0.430 175.023 174.600 -0.011 0.000 1.123 147 S CA -0.298 57.901 58.200 -0.002 0.000 1.138 147 S CB -0.180 nan 63.200 nan 0.000 0.984 147 S HN 1.745 nan 8.310 nan 0.000 0.474 148 G N 0.893 109.685 108.800 -0.013 0.000 2.316 148 G HA2 0.371 4.331 3.960 0.000 0.000 0.349 148 G HA3 0.371 4.331 3.960 0.000 0.000 0.349 148 G C -0.732 174.137 174.900 -0.053 0.000 1.274 148 G CA -0.270 44.816 45.100 -0.023 0.000 1.018 148 G HN 0.936 nan 8.290 nan 0.000 0.486 149 T N 0.199 114.711 114.554 -0.070 0.000 2.928 149 T HA 0.722 5.072 4.350 0.000 0.000 0.296 149 T C -0.702 173.884 174.700 -0.190 0.000 1.000 149 T CA 0.289 62.297 62.100 -0.153 0.000 0.989 149 T CB 1.495 70.355 68.868 -0.013 0.000 1.005 149 T HN 1.578 nan 8.240 nan 0.000 0.442 150 S N 3.042 118.506 115.700 -0.393 0.000 2.545 150 S HA 0.444 4.915 4.470 0.000 0.000 0.259 150 S C -1.775 172.610 174.600 -0.357 0.000 1.092 150 S CA -0.618 57.437 58.200 -0.241 0.000 1.054 150 S CB 0.177 63.306 63.200 -0.118 0.000 1.146 150 S HN 0.540 nan 8.310 nan 0.000 0.447 151 Y N 4.852 125.178 120.300 0.044 0.000 2.326 151 Y HA 0.496 5.046 4.550 0.000 0.000 0.337 151 Y C -1.453 174.480 175.900 0.054 0.000 1.023 151 Y CA -1.624 56.510 58.100 0.056 0.000 1.143 151 Y CB 0.752 39.250 38.460 0.063 0.000 1.183 151 Y HN 0.470 nan 8.280 nan 0.000 0.485 152 P HA 0.129 nan 4.420 nan 0.000 0.276 152 P C -0.468 176.942 177.300 0.183 0.000 1.252 152 P CA -0.223 62.964 63.100 0.146 0.000 0.802 152 P CB 1.763 33.531 31.700 0.112 0.000 1.035 153 D N -0.593 119.894 120.400 0.145 0.000 2.259 153 D HA 0.007 4.647 4.640 0.000 0.000 0.216 153 D C 0.855 177.288 176.300 0.221 0.000 0.961 153 D CA 0.851 54.926 54.000 0.125 0.000 0.878 153 D CB -0.089 40.760 40.800 0.081 0.000 1.009 153 D HN 0.282 nan 8.370 nan 0.000 0.490 154 V N -0.277 119.768 119.914 0.218 0.000 2.973 154 V HA 0.403 4.523 4.120 0.000 0.000 0.314 154 V C 0.145 176.328 176.094 0.149 0.000 1.066 154 V CA -1.232 61.213 62.300 0.241 0.000 1.021 154 V CB 1.513 33.401 31.823 0.109 0.000 1.076 154 V HN -0.092 nan 8.190 nan 0.000 0.462 155 L N 3.069 124.262 121.223 -0.050 0.000 2.453 155 L HA 0.414 4.754 4.340 0.000 0.000 0.272 155 L C 0.184 176.813 176.870 -0.403 0.000 1.182 155 L CA 0.599 55.055 54.840 -0.640 0.000 0.858 155 L CB -0.004 41.622 42.059 -0.723 0.000 1.120 155 L HN 0.744 nan 8.230 nan 0.000 0.474 156 K N 3.972 124.107 120.400 -0.441 0.000 2.156 156 K HA 0.510 4.830 4.320 0.000 0.000 0.254 156 K C -1.030 175.315 176.600 -0.425 0.000 0.950 156 K CA -0.399 55.681 56.287 -0.345 0.000 0.849 156 K CB 1.656 34.020 32.500 -0.226 0.000 1.100 156 K HN 0.612 nan 8.250 nan 0.000 0.434 157 c N 1.779 120.016 118.600 -0.605 0.000 2.614 157 c HA 0.707 5.278 4.570 0.000 0.000 0.320 157 c C -0.943 172.765 174.090 -0.638 0.000 1.200 157 c CA -0.781 55.131 56.329 -0.695 0.000 1.700 157 c CB 1.279 43.206 42.510 -0.971 0.000 2.275 157 c HN 0.740 nan 8.230 nan 0.000 0.492 158 L N 2.527 123.603 121.223 -0.245 0.000 2.526 158 L HA 0.509 4.849 4.340 0.000 0.000 0.263 158 L C -1.092 175.851 176.870 0.122 0.000 0.943 158 L CA -0.198 54.651 54.840 0.014 0.000 0.859 158 L CB 1.231 43.309 42.059 0.032 0.000 1.313 158 L HN 0.632 nan 8.230 nan 0.000 0.406 159 K N 4.003 124.541 120.400 0.230 0.000 2.240 159 K HA 0.876 5.196 4.320 0.000 0.000 0.271 159 K C -0.935 175.792 176.600 0.211 0.000 1.018 159 K CA -0.367 56.031 56.287 0.184 0.000 0.874 159 K CB 1.664 34.275 32.500 0.184 0.000 1.098 159 K HN 0.719 nan 8.250 nan 0.000 0.458 160 A N 4.343 127.225 122.820 0.103 0.000 2.475 160 A HA 0.673 4.993 4.320 0.000 0.000 0.301 160 A C -2.758 174.764 177.584 -0.104 0.000 1.059 160 A CA -1.608 50.425 52.037 -0.006 0.000 0.710 160 A CB 1.478 20.469 19.000 -0.015 0.000 1.288 160 A HN 0.452 nan 8.150 nan 0.000 0.408 161 P HA 0.506 nan 4.420 nan 0.000 0.287 161 P C -0.645 176.586 177.300 -0.115 0.000 1.270 161 P CA -0.401 62.612 63.100 -0.144 0.000 0.844 161 P CB 1.064 32.670 31.700 -0.157 0.000 1.068 162 I N 2.158 122.683 120.570 -0.075 0.000 2.556 162 I HA 0.099 4.269 4.170 0.000 0.000 0.284 162 I C 0.829 176.933 176.117 -0.021 0.000 1.114 162 I CA -0.170 61.113 61.300 -0.029 0.000 1.418 162 I CB 0.103 38.009 38.000 -0.158 0.000 1.394 162 I HN 0.117 nan 8.210 nan 0.000 0.552 163 L N 5.089 126.337 121.223 0.043 0.000 2.387 163 L HA 0.366 4.706 4.340 0.000 0.000 0.266 163 L C 0.626 177.518 176.870 0.037 0.000 1.059 163 L CA -0.725 54.128 54.840 0.022 0.000 0.801 163 L CB 1.486 43.562 42.059 0.028 0.000 1.223 163 L HN 0.657 nan 8.230 nan 0.000 0.456 164 S N -1.289 114.423 115.700 0.020 0.000 2.572 164 S HA -0.050 4.420 4.470 0.000 0.000 0.279 164 S C 0.609 175.237 174.600 0.045 0.000 1.341 164 S CA -0.362 57.851 58.200 0.021 0.000 1.043 164 S CB 1.085 64.291 63.200 0.011 0.000 0.887 164 S HN 0.754 nan 8.310 nan 0.000 0.516 165 D N 2.972 123.399 120.400 0.045 0.000 2.149 165 D HA -0.139 4.501 4.640 0.000 0.000 0.198 165 D C 2.282 178.617 176.300 0.057 0.000 0.990 165 D CA 2.121 56.158 54.000 0.062 0.000 0.839 165 D CB -0.671 40.159 40.800 0.050 0.000 0.948 165 D HN 0.792 nan 8.370 nan 0.000 0.460 166 S N -0.374 115.349 115.700 0.039 0.000 2.348 166 S HA -0.187 4.284 4.470 0.000 0.000 0.221 166 S C 2.090 176.710 174.600 0.034 0.000 1.033 166 S CA 2.507 60.726 58.200 0.033 0.000 1.010 166 S CB -0.949 62.264 63.200 0.021 0.000 0.891 166 S HN 0.362 nan 8.310 nan 0.000 0.442 167 S N -0.230 115.488 115.700 0.030 0.000 2.383 167 S HA -0.133 4.337 4.470 0.000 0.000 0.227 167 S C 2.133 176.754 174.600 0.036 0.000 1.026 167 S CA 1.090 59.303 58.200 0.022 0.000 0.981 167 S CB -1.315 61.893 63.200 0.014 0.000 0.818 167 S HN 0.738 nan 8.310 nan 0.000 0.472 168 c N 2.291 120.932 118.600 0.067 0.000 2.413 168 c HA 0.009 4.580 4.570 0.000 0.000 0.276 168 c C 2.710 176.885 174.090 0.141 0.000 1.236 168 c CA 1.288 57.685 56.329 0.115 0.000 1.735 168 c CB -1.239 41.346 42.510 0.126 0.000 2.031 168 c HN 0.652 nan 8.230 nan 0.000 0.474 169 K N 0.527 120.992 120.400 0.110 0.000 2.211 169 K HA -0.046 4.275 4.320 0.000 0.000 0.203 169 K C 2.371 179.019 176.600 0.079 0.000 1.050 169 K CA 1.500 57.854 56.287 0.113 0.000 0.945 169 K CB -0.252 32.300 32.500 0.087 0.000 0.732 169 K HN 0.678 nan 8.250 nan 0.000 0.451 170 S N 1.260 116.984 115.700 0.040 0.000 2.414 170 S HA 0.045 4.515 4.470 0.000 0.000 0.227 170 S C 2.130 176.705 174.600 -0.042 0.000 1.022 170 S CA 1.107 59.310 58.200 0.006 0.000 0.958 170 S CB -0.189 63.009 63.200 -0.003 0.000 0.797 170 S HN 0.260 nan 8.310 nan 0.000 0.493 171 A N -0.469 122.299 122.820 -0.088 0.000 1.968 171 A HA 0.288 4.608 4.320 0.000 0.000 0.217 171 A C 0.343 177.630 177.584 -0.495 0.000 1.169 171 A CA 0.707 52.553 52.037 -0.318 0.000 0.638 171 A CB -0.239 18.526 19.000 -0.392 0.000 0.812 171 A HN 0.516 nan 8.150 nan 0.000 0.446 172 Y N -0.678 119.657 120.300 0.057 0.000 2.662 172 Y HA 0.352 4.902 4.550 0.000 0.000 0.358 172 Y C -2.742 173.221 175.900 0.104 0.000 1.041 172 Y CA -3.147 55.020 58.100 0.113 0.000 1.184 172 Y CB 0.330 38.908 38.460 0.198 0.000 1.114 172 Y HN 0.070 nan 8.280 nan 0.000 0.650 173 P HA -0.001 nan 4.420 nan 0.000 0.258 173 P C 0.969 178.340 177.300 0.118 0.000 1.172 173 P CA 1.603 64.769 63.100 0.111 0.000 0.762 173 P CB 0.459 32.200 31.700 0.068 0.000 0.764 174 G N 3.330 112.191 108.800 0.101 0.000 2.203 174 G HA2 -0.322 3.638 3.960 0.000 0.000 0.263 174 G HA3 -0.322 3.638 3.960 0.000 0.000 0.263 174 G C 0.650 175.603 174.900 0.089 0.000 1.012 174 G CA 0.334 45.481 45.100 0.079 0.000 0.749 174 G HN 0.586 nan 8.290 nan 0.000 0.512 175 Q N -1.275 118.616 119.800 0.151 0.000 2.245 175 Q HA 0.317 4.657 4.340 0.000 0.000 0.250 175 Q C 0.839 176.967 176.000 0.213 0.000 0.830 175 Q CA -0.215 55.683 55.803 0.159 0.000 0.950 175 Q CB 0.992 29.877 28.738 0.246 0.000 1.124 175 Q HN 0.507 nan 8.270 nan 0.000 0.502 176 I N 2.622 123.320 120.570 0.214 0.000 2.371 176 I HA 0.137 4.307 4.170 0.000 0.000 0.290 176 I C 0.870 177.066 176.117 0.131 0.000 1.028 176 I CA 0.214 61.629 61.300 0.191 0.000 1.345 176 I CB 0.615 38.717 38.000 0.170 0.000 1.407 176 I HN 0.091 nan 8.210 nan 0.000 0.501 177 T N 1.332 115.960 114.554 0.124 0.000 2.910 177 T HA 0.293 4.644 4.350 0.000 0.000 0.279 177 T C 1.209 175.961 174.700 0.087 0.000 0.989 177 T CA -0.205 61.947 62.100 0.086 0.000 0.968 177 T CB 1.204 70.115 68.868 0.072 0.000 1.135 177 T HN 0.558 nan 8.240 nan 0.000 0.562 178 S N 0.236 115.971 115.700 0.059 0.000 2.474 178 S HA -0.072 4.398 4.470 0.000 0.000 0.235 178 S C 1.199 175.838 174.600 0.065 0.000 0.997 178 S CA 0.312 58.541 58.200 0.049 0.000 0.949 178 S CB -0.626 62.582 63.200 0.014 0.000 0.766 178 S HN 0.703 nan 8.310 nan 0.000 0.517 179 N N 0.910 119.661 118.700 0.086 0.000 2.314 179 N HA 0.335 5.075 4.740 0.000 0.000 0.200 179 N C -0.302 175.334 175.510 0.210 0.000 1.135 179 N CA 0.322 53.456 53.050 0.139 0.000 0.835 179 N CB 0.113 38.698 38.487 0.163 0.000 0.989 179 N HN 0.531 nan 8.380 nan 0.000 0.478 180 M N 0.201 119.913 119.600 0.188 0.000 2.591 180 M HA 0.464 4.944 4.480 0.000 0.000 0.306 180 M C -1.181 175.258 176.300 0.232 0.000 1.190 180 M CA -1.054 54.343 55.300 0.163 0.000 0.889 180 M CB 2.521 35.193 32.600 0.119 0.000 1.728 180 M HN -0.055 nan 8.290 nan 0.000 0.458 181 F N -0.913 119.082 119.950 0.075 0.000 2.613 181 F HA 0.821 5.348 4.527 0.000 0.000 0.310 181 F C -1.470 174.383 175.800 0.089 0.000 1.085 181 F CA -1.184 56.857 58.000 0.067 0.000 0.945 181 F CB 0.801 39.837 39.000 0.060 0.000 1.298 181 F HN 0.493 nan 8.300 nan 0.000 0.455 182 c N 2.342 121.093 118.600 0.252 0.000 2.364 182 c HA 0.936 5.506 4.570 0.000 0.000 0.356 182 c C 0.080 174.341 174.090 0.286 0.000 1.201 182 c CA -0.012 56.411 56.329 0.157 0.000 2.227 182 c CB 0.670 43.249 42.510 0.116 0.000 2.387 182 c HN 1.074 nan 8.230 nan 0.000 0.546 183 A N 2.222 125.188 122.820 0.244 0.000 2.497 183 A HA 0.626 4.946 4.320 0.000 0.000 0.280 183 A C -1.487 176.141 177.584 0.073 0.000 1.065 183 A CA -0.384 51.732 52.037 0.132 0.000 0.781 183 A CB 0.266 19.280 19.000 0.024 0.000 1.289 183 A HN 0.768 nan 8.150 nan 0.000 0.415 184 Y N 3.064 123.395 120.300 0.052 0.000 2.327 184 Y HA 0.276 4.826 4.550 0.000 0.000 0.336 184 Y C 1.307 177.222 175.900 0.026 0.000 1.035 184 Y CA -0.793 57.328 58.100 0.035 0.000 1.165 184 Y CB 0.932 39.410 38.460 0.030 0.000 1.181 184 Y HN 0.541 nan 8.280 nan 0.000 0.494 185 L N 2.558 123.862 121.223 0.134 0.000 2.191 185 L HA -0.159 4.181 4.340 0.000 0.000 0.212 185 L C 2.261 179.177 176.870 0.078 0.000 1.103 185 L CA 1.931 56.816 54.840 0.074 0.000 0.769 185 L CB -1.635 40.449 42.059 0.041 0.000 0.908 185 L HN 0.963 nan 8.230 nan 0.000 0.438 186 E N 0.135 120.400 120.200 0.109 0.000 2.208 186 E HA 0.222 4.572 4.350 0.000 0.000 0.193 186 E C 1.322 177.957 176.600 0.058 0.000 0.988 186 E CA 0.824 57.265 56.400 0.068 0.000 0.828 186 E CB -0.486 29.247 29.700 0.055 0.000 0.763 186 E HN 0.546 nan 8.360 nan 0.000 0.478 187 G N 0.400 109.256 108.800 0.093 0.000 3.436 187 G HA2 0.028 3.988 3.960 0.000 0.000 0.685 187 G HA3 0.028 3.988 3.960 0.000 0.000 0.685 187 G C -0.146 174.784 174.900 0.050 0.000 1.039 187 G CA -0.215 44.929 45.100 0.074 0.000 0.879 187 G HN 0.807 nan 8.290 nan 0.000 0.478 188 K N 0.534 120.966 120.400 0.054 0.000 7.188 188 K HA 0.001 4.321 4.320 0.000 0.000 0.734 188 K C -0.494 176.206 176.600 0.168 0.000 2.514 188 K CA 1.426 57.768 56.287 0.092 0.000 1.818 188 K CB -0.178 32.360 32.500 0.062 0.000 2.025 188 K HN 1.086 nan 8.250 nan 0.000 0.292 189 D N -0.190 120.285 120.400 0.126 0.000 2.764 189 D HA 0.280 4.920 4.640 0.000 0.000 0.293 189 D C -1.138 175.225 176.300 0.106 0.000 1.287 189 D CA 0.164 54.242 54.000 0.131 0.000 0.768 189 D CB 1.285 42.146 40.800 0.102 0.000 1.288 189 D HN 0.343 nan 8.370 nan 0.000 0.426 190 S N -0.499 115.271 115.700 0.116 0.000 2.693 190 S HA 0.806 5.276 4.470 0.000 0.000 0.276 190 S C 0.006 174.648 174.600 0.069 0.000 1.192 190 S CA -0.458 57.803 58.200 0.102 0.000 0.994 190 S CB 1.576 64.859 63.200 0.139 0.000 1.012 190 S HN 0.712 nan 8.310 nan 0.000 0.550 191 c N -0.086 118.564 118.600 0.083 0.000 3.293 191 c HA 0.506 5.076 4.570 0.000 0.000 0.362 191 c C -1.335 172.839 174.090 0.141 0.000 1.539 191 c CA -0.508 55.874 56.329 0.088 0.000 1.201 191 c CB 0.764 43.312 42.510 0.063 0.000 1.770 191 c HN 1.018 nan 8.230 nan 0.000 0.440 192 Q N 0.777 120.677 119.800 0.166 0.000 2.320 192 Q HA 0.397 4.737 4.340 0.000 0.000 0.311 192 Q C 0.953 177.156 176.000 0.338 0.000 1.083 192 Q CA 2.232 58.178 55.803 0.239 0.000 1.001 192 Q CB 0.097 28.985 28.738 0.250 0.000 1.074 192 Q HN 1.500 nan 8.270 nan 0.000 0.379 193 G N 2.754 111.741 108.800 0.312 0.000 2.218 193 G HA2 -0.197 3.763 3.960 0.000 0.000 0.216 193 G HA3 -0.197 3.763 3.960 0.000 0.000 0.216 193 G C 0.449 175.583 174.900 0.390 0.000 0.994 193 G CA 0.085 45.418 45.100 0.388 0.000 0.637 193 G HN 0.614 nan 8.290 nan 0.000 0.505 194 D N 0.805 121.363 120.400 0.263 0.000 2.327 194 D HA 0.205 4.846 4.640 0.000 0.000 0.205 194 D C 1.407 177.804 176.300 0.161 0.000 0.989 194 D CA 0.633 54.756 54.000 0.204 0.000 0.873 194 D CB 0.139 41.029 40.800 0.149 0.000 0.955 194 D HN 0.302 nan 8.370 nan 0.000 0.515 195 S N -0.459 115.338 115.700 0.161 0.000 2.599 195 S HA 0.216 4.687 4.470 0.000 0.000 0.303 195 S C 1.539 176.154 174.600 0.025 0.000 1.267 195 S CA 1.083 59.365 58.200 0.137 0.000 1.055 195 S CB 0.585 63.941 63.200 0.260 0.000 0.790 195 S HN 0.507 nan 8.310 nan 0.000 0.500 196 G N 2.344 111.149 108.800 0.008 0.000 2.234 196 G HA2 -0.209 3.751 3.960 0.000 0.000 0.260 196 G HA3 -0.209 3.751 3.960 0.000 0.000 0.260 196 G C 0.450 175.378 174.900 0.046 0.000 0.987 196 G CA 0.126 45.213 45.100 -0.021 0.000 0.625 196 G HN 1.150 nan 8.290 nan 0.000 0.532 197 G N 0.802 109.654 108.800 0.086 0.000 2.634 197 G HA2 0.591 4.551 3.960 0.000 0.000 0.255 197 G HA3 0.591 4.551 3.960 0.000 0.000 0.255 197 G C -1.733 173.244 174.900 0.129 0.000 1.205 197 G CA -0.214 44.951 45.100 0.108 0.000 0.884 197 G HN 0.360 nan 8.290 nan 0.000 0.549 198 P HA 0.302 nan 4.420 nan 0.000 0.277 198 P C -0.808 176.555 177.300 0.105 0.000 1.240 198 P CA -0.371 62.820 63.100 0.150 0.000 0.798 198 P CB 1.824 33.683 31.700 0.265 0.000 0.979 199 V N 3.207 123.161 119.914 0.067 0.000 2.385 199 V HA 0.154 4.274 4.120 0.000 0.000 0.277 199 V C 0.120 176.225 176.094 0.018 0.000 1.012 199 V CA -0.632 61.667 62.300 -0.002 0.000 0.832 199 V CB 1.712 33.492 31.823 -0.071 0.000 1.028 199 V HN 0.261 nan 8.190 nan 0.000 0.436 200 V N 3.897 123.816 119.914 0.010 0.000 2.394 200 V HA 0.461 4.582 4.120 0.000 0.000 0.282 200 V C -0.080 175.999 176.094 -0.024 0.000 1.031 200 V CA -0.285 61.996 62.300 -0.031 0.000 0.881 200 V CB 1.481 33.274 31.823 -0.050 0.000 0.982 200 V HN 0.946 nan 8.190 nan 0.000 0.451 201 c N 3.456 122.028 118.600 -0.046 0.000 2.396 201 c HA 0.750 5.320 4.570 0.000 0.000 0.321 201 c C 1.042 175.104 174.090 -0.046 0.000 1.233 201 c CA -0.228 56.074 56.329 -0.046 0.000 1.440 201 c CB 0.270 42.736 42.510 -0.073 0.000 2.110 201 c HN 1.290 nan 8.230 nan 0.000 0.473 202 S N 1.189 116.870 115.700 -0.030 0.000 3.581 202 S HA 0.172 4.642 4.470 0.000 0.000 0.354 202 S C 1.431 176.012 174.600 -0.031 0.000 1.059 202 S CA 1.442 59.626 58.200 -0.027 0.000 1.060 202 S CB -1.632 nan 63.200 nan 0.000 0.908 202 S HN 2.901 nan 8.310 nan 0.000 0.475 203 G N -1.316 107.463 108.800 -0.034 0.000 2.155 203 G HA2 -0.234 3.726 3.960 0.000 0.000 0.257 203 G HA3 -0.234 3.726 3.960 0.000 0.000 0.257 203 G C 0.137 174.983 174.900 -0.090 0.000 0.983 203 G CA 1.193 46.261 45.100 -0.053 0.000 0.676 203 G HN 1.064 nan 8.290 nan 0.000 0.528 210 Q N 2.336 122.155 119.800 0.030 0.000 2.391 210 Q HA 0.509 4.850 4.340 0.000 0.000 0.211 210 Q C 0.610 176.768 176.000 0.262 0.000 0.908 210 Q CA 0.866 56.707 55.803 0.063 0.000 0.920 210 Q CB 1.673 30.371 28.738 -0.066 0.000 1.056 210 Q HN 0.776 nan 8.270 nan 0.000 0.523 211 G N 0.029 109.003 108.800 0.289 0.000 2.695 211 G HA2 0.669 4.630 3.960 0.000 0.000 0.290 211 G HA3 0.669 4.630 3.960 0.000 0.000 0.290 211 G C -1.428 173.596 174.900 0.207 0.000 1.410 211 G CA -0.599 44.720 45.100 0.364 0.000 0.844 211 G HN 0.018 nan 8.290 nan 0.000 0.478 212 I N 0.772 121.462 120.570 0.199 0.000 2.466 212 I HA 0.256 4.426 4.170 0.000 0.000 0.289 212 I C 0.054 176.301 176.117 0.217 0.000 1.026 212 I CA -1.019 60.381 61.300 0.167 0.000 1.078 212 I CB 2.273 40.331 38.000 0.097 0.000 1.249 212 I HN 0.160 nan 8.210 nan 0.000 0.429 213 V N 5.053 125.118 119.914 0.251 0.000 2.584 213 V HA -0.042 4.078 4.120 0.000 0.000 0.303 213 V C 0.839 176.947 176.094 0.024 0.000 1.035 213 V CA 0.888 63.276 62.300 0.148 0.000 1.172 213 V CB 0.901 32.827 31.823 0.171 0.000 0.896 213 V HN 0.989 nan 8.190 nan 0.000 0.486 214 S N 4.542 120.142 115.700 -0.166 0.000 3.526 214 S HA 0.347 4.818 4.470 0.000 0.000 0.222 214 S C -0.100 174.575 174.600 0.124 0.000 1.001 214 S CA 0.096 58.347 58.200 0.086 0.000 0.831 214 S CB 0.550 63.813 63.200 0.104 0.000 0.941 214 S HN 0.891 nan 8.310 nan 0.000 0.585 215 W N 0.194 121.321 121.300 -0.288 0.000 2.874 215 W HA 0.652 5.312 4.660 0.000 0.000 0.403 215 W C -0.451 175.889 176.519 -0.298 0.000 1.144 215 W CA -0.436 56.749 57.345 -0.265 0.000 1.175 215 W CB 0.326 29.629 29.460 -0.262 0.000 1.483 215 W HN 0.675 nan 8.180 nan 0.000 0.591 216 G N -0.814 108.014 108.800 0.046 0.000 2.338 216 G HA2 0.543 4.503 3.960 0.000 0.000 0.295 216 G HA3 0.543 4.503 3.960 0.000 0.000 0.295 216 G C -1.492 173.537 174.900 0.216 0.000 1.461 216 G CA -0.072 44.956 45.100 -0.121 0.000 0.817 216 G HN 0.974 nan 8.290 nan 0.000 0.556 220 c N 0.960 119.597 118.600 0.060 0.000 3.359 220 c HA 0.807 5.378 4.570 0.000 0.000 0.194 220 c C -0.489 173.631 174.090 0.050 0.000 1.659 220 c CA -0.639 55.722 56.329 0.053 0.000 1.338 220 c CB -0.821 41.716 42.510 0.045 0.000 2.109 220 c HN 0.592 nan 8.230 nan 0.000 0.518 221 Q N 0.041 119.872 119.800 0.052 0.000 2.852 221 Q HA 0.292 4.633 4.340 0.000 0.000 0.250 221 Q C -0.640 175.381 176.000 0.034 0.000 0.988 221 Q CA -0.270 55.556 55.803 0.039 0.000 0.905 221 Q CB 0.752 29.514 28.738 0.041 0.000 1.896 221 Q HN 0.497 nan 8.270 nan 0.000 0.464 222 K N 1.202 121.615 120.400 0.022 0.000 2.401 222 K HA 0.348 4.669 4.320 0.000 0.000 0.278 222 K C 0.605 177.202 176.600 -0.005 0.000 1.018 222 K CA 0.607 56.904 56.287 0.018 0.000 0.981 222 K CB -0.325 32.183 32.500 0.012 0.000 0.933 222 K HN 0.655 nan 8.250 nan 0.000 0.477 223 N N -0.114 118.579 118.700 -0.010 0.000 2.828 223 N HA -0.126 4.614 4.740 0.000 0.000 0.248 223 N C -0.841 174.596 175.510 -0.122 0.000 1.044 223 N CA 1.478 54.495 53.050 -0.054 0.000 0.851 223 N CB -0.626 37.824 38.487 -0.061 0.000 1.136 223 N HN 0.721 nan 8.380 nan 0.000 0.572 224 K N 0.025 120.382 120.400 -0.072 0.000 2.842 224 K HA 0.309 4.630 4.320 0.000 0.000 0.176 224 K C -2.437 174.200 176.600 0.062 0.000 1.080 224 K CA -1.113 55.121 56.287 -0.087 0.000 0.954 224 K CB 2.152 34.643 32.500 -0.014 0.000 1.203 224 K HN 0.132 nan 8.250 nan 0.000 0.611 225 P HA 0.091 nan 4.420 nan 0.000 0.274 225 P C 0.399 177.739 177.300 0.066 0.000 1.246 225 P CA -0.195 62.962 63.100 0.095 0.000 0.795 225 P CB 0.889 32.636 31.700 0.078 0.000 1.006 226 G N -0.096 108.702 108.800 -0.004 0.000 2.483 226 G HA2 0.413 4.373 3.960 0.000 0.000 0.248 226 G HA3 0.413 4.373 3.960 0.000 0.000 0.248 226 G C -0.537 174.048 174.900 -0.526 0.000 1.248 226 G CA -0.394 44.540 45.100 -0.277 0.000 0.838 226 G HN 0.340 nan 8.290 nan 0.000 0.566 227 V N 1.739 121.029 119.914 -1.041 0.000 2.483 227 V HA 0.483 4.604 4.120 0.000 0.000 0.295 227 V C -0.873 174.471 176.094 -1.250 0.000 1.035 227 V CA -0.610 61.015 62.300 -1.125 0.000 0.896 227 V CB 0.889 31.622 31.823 -1.818 0.000 0.986 227 V HN 0.633 nan 8.190 nan 0.000 0.447 228 Y N 0.596 120.481 120.300 -0.692 0.000 2.536 228 Y HA 0.505 5.055 4.550 0.000 0.000 0.347 228 Y C 0.707 176.328 175.900 -0.466 0.000 1.000 228 Y CA -0.912 56.794 58.100 -0.656 0.000 1.051 228 Y CB 1.864 39.665 38.460 -1.099 0.000 1.259 228 Y HN 0.501 nan 8.280 nan 0.000 0.468 229 T N 2.356 116.889 114.554 -0.035 0.000 2.814 229 T HA 0.099 4.449 4.350 0.000 0.000 0.297 229 T C -0.031 174.832 174.700 0.273 0.000 0.956 229 T CA -0.612 61.555 62.100 0.111 0.000 1.123 229 T CB 0.112 69.029 68.868 0.081 0.000 0.902 229 T HN 0.362 nan 8.240 nan 0.000 0.528 230 K N 4.159 124.805 120.400 0.411 0.000 2.167 230 K HA 0.162 4.483 4.320 0.000 0.000 0.275 230 K C 1.094 177.944 176.600 0.417 0.000 1.103 230 K CA -0.306 56.292 56.287 0.519 0.000 0.963 230 K CB -0.109 32.627 32.500 0.394 0.000 1.243 230 K HN 0.383 nan 8.250 nan 0.000 0.407 231 V N 3.586 123.724 119.914 0.374 0.000 2.392 231 V HA -0.362 3.758 4.120 0.000 0.000 0.249 231 V C 2.365 178.614 176.094 0.258 0.000 1.059 231 V CA 1.941 64.442 62.300 0.335 0.000 1.051 231 V CB -1.014 30.944 31.823 0.225 0.000 0.658 231 V HN 1.017 nan 8.190 nan 0.000 0.455 232 c N 0.532 119.216 118.600 0.141 0.000 2.409 232 c HA -0.122 4.449 4.570 0.000 0.000 0.284 232 c C 2.188 176.289 174.090 0.018 0.000 1.354 232 c CA 0.835 57.200 56.329 0.059 0.000 1.787 232 c CB -1.712 40.800 42.510 0.003 0.000 1.900 232 c HN 0.581 nan 8.230 nan 0.000 0.520 233 N N -0.229 118.446 118.700 -0.042 0.000 2.461 233 N HA 0.083 4.823 4.740 0.000 0.000 0.188 233 N C 0.580 175.835 175.510 -0.425 0.000 1.134 233 N CA 0.818 53.705 53.050 -0.271 0.000 0.878 233 N CB -0.309 37.891 38.487 -0.478 0.000 0.972 233 N HN 0.779 nan 8.380 nan 0.000 0.456 234 Y N -1.506 118.858 120.300 0.106 0.000 2.527 234 Y HA 0.263 4.813 4.550 0.000 0.000 0.247 234 Y C 1.757 177.800 175.900 0.238 0.000 1.138 234 Y CA -0.279 57.938 58.100 0.196 0.000 1.228 234 Y CB 0.219 38.813 38.460 0.224 0.000 1.252 234 Y HN -0.214 nan 8.280 nan 0.000 0.531 235 V N 0.169 120.225 119.914 0.237 0.000 2.324 235 V HA -0.378 3.742 4.120 0.000 0.000 0.250 235 V C 2.567 178.740 176.094 0.131 0.000 1.060 235 V CA 2.594 64.988 62.300 0.157 0.000 1.042 235 V CB -1.109 30.764 31.823 0.084 0.000 0.650 235 V HN 0.624 nan 8.190 nan 0.000 0.450 236 S N -1.389 114.393 115.700 0.136 0.000 2.355 236 S HA -0.311 4.159 4.470 0.000 0.000 0.222 236 S C 1.712 176.401 174.600 0.149 0.000 1.031 236 S CA 1.813 60.077 58.200 0.108 0.000 0.993 236 S CB -0.747 62.511 63.200 0.097 0.000 0.859 236 S HN 0.705 nan 8.310 nan 0.000 0.453 237 W N 1.815 123.155 121.300 0.068 0.000 2.358 237 W HA -0.055 4.606 4.660 0.000 0.000 0.303 237 W C 1.662 178.194 176.519 0.021 0.000 1.208 237 W CA 1.389 58.779 57.345 0.075 0.000 1.274 237 W CB -0.231 29.350 29.460 0.202 0.000 1.138 237 W HN 0.321 nan 8.180 nan 0.000 0.515 238 I N 0.894 121.502 120.570 0.064 0.000 2.113 238 I HA -0.351 3.820 4.170 0.000 0.000 0.238 238 I C 2.485 178.383 176.117 -0.365 0.000 1.070 238 I CA 1.835 62.983 61.300 -0.255 0.000 1.332 238 I CB -0.717 37.293 38.000 0.016 0.000 1.044 238 I HN -0.095 nan 8.210 nan 0.000 0.402 239 K N 0.141 120.424 120.400 -0.194 0.000 2.032 239 K HA -0.286 4.035 4.320 0.000 0.000 0.209 239 K C 2.196 178.644 176.600 -0.252 0.000 1.048 239 K CA 1.730 57.896 56.287 -0.202 0.000 0.927 239 K CB -0.235 32.205 32.500 -0.101 0.000 0.712 239 K HN 0.166 nan 8.250 nan 0.000 0.441 240 Q N 0.572 120.237 119.800 -0.225 0.000 2.083 240 Q HA -0.081 4.259 4.340 0.000 0.000 0.198 240 Q C 1.816 177.619 176.000 -0.329 0.000 0.969 240 Q CA 1.905 57.580 55.803 -0.214 0.000 0.838 240 Q CB -0.238 28.423 28.738 -0.127 0.000 0.900 240 Q HN 0.194 nan 8.270 nan 0.000 0.436 241 T N 0.574 114.806 114.554 -0.536 0.000 2.746 241 T HA -0.102 4.249 4.350 0.000 0.000 0.267 241 T C 1.490 175.786 174.700 -0.674 0.000 1.039 241 T CA 1.180 62.889 62.100 -0.653 0.000 1.142 241 T CB -0.183 68.012 68.868 -1.122 0.000 0.866 241 T HN 0.146 nan 8.240 nan 0.000 0.444 242 I N 1.742 121.800 120.570 -0.854 0.000 2.226 242 I HA -0.063 4.107 4.170 0.000 0.000 0.245 242 I C 2.643 178.427 176.117 -0.554 0.000 1.100 242 I CA 0.585 61.173 61.300 -1.187 0.000 1.374 242 I CB -1.014 36.344 38.000 -1.071 0.000 1.057 242 I HN 0.185 nan 8.210 nan 0.000 0.413 243 A N -0.497 122.116 122.820 -0.346 0.000 2.066 243 A HA -0.067 4.253 4.320 0.000 0.000 0.218 243 A C 2.024 179.552 177.584 -0.094 0.000 1.157 243 A CA 1.444 53.383 52.037 -0.164 0.000 0.670 243 A CB -0.658 18.262 19.000 -0.134 0.000 0.804 243 A HN 0.486 nan 8.150 nan 0.000 0.453 244 S N -0.676 114.954 115.700 -0.117 0.000 2.561 244 S HA 0.330 4.800 4.470 0.000 0.000 0.245 244 S C 0.118 174.718 174.600 -0.000 0.000 1.001 244 S CA -0.766 57.402 58.200 -0.053 0.000 1.002 244 S CB -0.195 62.965 63.200 -0.066 0.000 0.805 244 S HN 0.460 nan 8.310 nan 0.000 0.458 245 N N 0.000 118.739 118.700 0.064 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.165 53.050 0.191 0.000 0.885 245 N CB 0.000 38.670 38.487 0.306 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667