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 1tx8_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQR DATA SEQUENCE LXXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.101 176.117 -0.027 0.000 1.063 16 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 16 I CB 0.000 37.960 38.000 -0.067 0.000 1.214 17 V N 3.999 123.914 119.914 0.001 0.000 2.435 17 V HA 0.708 4.826 4.120 -0.002 0.000 0.290 17 V C 1.104 177.210 176.094 0.021 0.000 1.030 17 V CA 0.452 62.753 62.300 0.003 0.000 0.881 17 V CB 1.380 33.209 31.823 0.010 0.000 0.983 17 V HN 1.138 nan 8.190 nan 0.000 0.445 18 G N 3.497 112.304 108.800 0.012 0.000 2.160 18 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.251 18 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.251 18 G C 0.458 175.386 174.900 0.046 0.000 1.008 18 G CA 0.265 45.375 45.100 0.017 0.000 0.724 18 G HN 1.298 nan 8.290 nan 0.000 0.514 19 G N -0.754 108.072 108.800 0.043 0.000 2.736 19 G HA2 0.879 4.837 3.960 -0.002 0.000 0.229 19 G HA3 0.879 4.837 3.960 -0.002 0.000 0.229 19 G C -0.354 174.628 174.900 0.137 0.000 1.380 19 G CA -0.377 44.768 45.100 0.075 0.000 1.040 19 G HN 1.303 nan 8.290 nan 0.000 0.568 20 Y N -3.100 117.185 120.300 -0.025 0.000 2.581 20 Y HA 0.675 5.224 4.550 -0.002 0.000 0.345 20 Y C -0.184 175.693 175.900 -0.038 0.000 1.036 20 Y CA -1.492 56.592 58.100 -0.026 0.000 1.042 20 Y CB 0.567 39.015 38.460 -0.021 0.000 1.289 20 Y HN 0.396 nan 8.280 nan 0.000 0.471 21 T N 1.894 116.476 114.554 0.046 0.000 2.784 21 T HA 0.073 4.422 4.350 -0.002 0.000 0.291 21 T C 0.894 175.569 174.700 -0.042 0.000 0.942 21 T CA -0.177 61.898 62.100 -0.042 0.000 1.161 21 T CB 0.098 68.979 68.868 0.022 0.000 0.885 21 T HN 0.928 nan 8.240 nan 0.000 0.534 22 c N 2.805 121.280 118.600 -0.208 0.000 2.413 22 c HA 0.304 4.873 4.570 -0.002 0.000 0.276 22 c C 1.710 175.793 174.090 -0.013 0.000 1.236 22 c CA 0.567 56.798 56.329 -0.163 0.000 1.735 22 c CB -1.627 40.739 42.510 -0.240 0.000 2.031 22 c HN 1.240 nan 8.230 nan 0.000 0.474 23 G N -0.985 107.799 108.800 -0.026 0.000 2.697 23 G HA2 0.437 4.396 3.960 -0.002 0.000 0.684 23 G HA3 0.437 4.396 3.960 -0.002 0.000 0.684 23 G C -0.527 174.365 174.900 -0.012 0.000 1.274 23 G CA -0.468 44.634 45.100 0.004 0.000 0.806 23 G HN 1.062 nan 8.290 nan 0.000 0.644 24 A N 1.416 124.240 122.820 0.007 0.000 2.561 24 A HA 0.489 4.808 4.320 -0.002 0.000 0.251 24 A C 1.359 178.943 177.584 0.001 0.000 1.062 24 A CA 1.285 53.330 52.037 0.014 0.000 0.761 24 A CB -0.661 18.355 19.000 0.026 0.000 0.986 24 A HN 2.185 nan 8.150 nan 0.000 0.510 25 N N 0.539 119.236 118.700 -0.006 0.000 2.725 25 N HA -0.224 4.515 4.740 -0.002 0.000 0.249 25 N C 0.711 176.192 175.510 -0.047 0.000 1.103 25 N CA 1.210 54.247 53.050 -0.022 0.000 0.707 25 N CB -1.613 36.873 38.487 -0.001 0.000 1.043 25 N HN 0.955 nan 8.380 nan 0.000 0.553 26 T N -4.519 109.995 114.554 -0.066 0.000 3.100 26 T HA 0.222 4.571 4.350 -0.002 0.000 0.253 26 T C 0.552 175.178 174.700 -0.123 0.000 1.118 26 T CA 0.314 62.378 62.100 -0.060 0.000 1.058 26 T CB 0.496 69.345 68.868 -0.030 0.000 0.953 26 T HN 0.059 nan 8.240 nan 0.000 0.515 27 V N 3.518 123.295 119.914 -0.228 0.000 2.320 27 V HA 0.293 4.412 4.120 -0.002 0.000 0.257 27 V C -1.552 174.219 176.094 -0.538 0.000 0.996 27 V CA -1.689 60.314 62.300 -0.494 0.000 0.928 27 V CB 1.066 32.582 31.823 -0.512 0.000 1.169 27 V HN 0.162 nan 8.190 nan 0.000 0.475 28 P HA -0.185 nan 4.420 nan 0.000 0.220 28 P C 1.012 178.260 177.300 -0.087 0.000 1.144 28 P CA 1.518 64.532 63.100 -0.143 0.000 0.800 28 P CB 0.062 31.751 31.700 -0.020 0.000 0.772 29 Y N -1.401 118.922 120.300 0.039 0.000 2.482 29 Y HA 0.402 4.951 4.550 -0.002 0.000 0.270 29 Y C 1.191 177.127 175.900 0.061 0.000 1.152 29 Y CA -1.190 56.939 58.100 0.049 0.000 1.292 29 Y CB -1.348 37.136 38.460 0.041 0.000 1.070 29 Y HN -0.132 nan 8.280 nan 0.000 0.528 30 Q N 2.751 122.464 119.800 -0.146 0.000 2.313 30 Q HA 0.438 4.777 4.340 -0.002 0.000 0.266 30 Q C -0.481 175.613 176.000 0.155 0.000 0.989 30 Q CA -0.402 55.405 55.803 0.007 0.000 0.890 30 Q CB 1.249 29.877 28.738 -0.184 0.000 1.200 30 Q HN 0.350 nan 8.270 nan 0.000 0.396 31 V N 0.750 120.799 119.914 0.224 0.000 3.001 31 V HA 0.851 4.970 4.120 -0.002 0.000 0.314 31 V C -0.783 175.495 176.094 0.306 0.000 1.099 31 V CA -0.701 61.739 62.300 0.233 0.000 0.989 31 V CB 2.051 33.957 31.823 0.139 0.000 1.040 31 V HN 0.736 nan 8.190 nan 0.000 0.434 32 S N 2.823 118.627 115.700 0.173 0.000 2.454 32 S HA 0.709 5.178 4.470 -0.002 0.000 0.306 32 S C -0.708 173.825 174.600 -0.112 0.000 1.100 32 S CA -0.751 57.500 58.200 0.085 0.000 1.087 32 S CB 0.752 63.823 63.200 -0.214 0.000 1.019 32 S HN 0.807 nan 8.310 nan 0.000 0.480 33 L N 4.733 125.758 121.223 -0.330 0.000 2.265 33 L HA 0.487 4.826 4.340 -0.002 0.000 0.288 33 L C 0.367 176.868 176.870 -0.615 0.000 1.058 33 L CA -0.575 53.945 54.840 -0.534 0.000 0.809 33 L CB 0.979 42.508 42.059 -0.882 0.000 1.179 33 L HN 0.725 nan 8.230 nan 0.000 0.429 38 G N 0.529 109.094 108.800 -0.392 0.000 2.195 38 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.224 38 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.224 38 G C -0.204 174.670 174.900 -0.043 0.000 0.990 38 G CA 0.601 45.593 45.100 -0.180 0.000 0.639 38 G HN 2.002 nan 8.290 nan 0.000 0.514 39 Y N -2.455 117.829 120.300 -0.027 0.000 2.687 39 Y HA 0.673 5.221 4.550 -0.002 0.000 0.338 39 Y C -0.505 175.423 175.900 0.048 0.000 1.189 39 Y CA -1.433 56.658 58.100 -0.015 0.000 1.097 39 Y CB 0.047 38.496 38.460 -0.019 0.000 1.342 39 Y HN 0.462 nan 8.280 nan 0.000 0.461 40 H N 2.529 121.642 119.070 0.073 0.000 2.886 40 H HA 0.351 4.906 4.556 -0.002 0.000 0.329 40 H C -0.068 175.389 175.328 0.215 0.000 1.044 40 H CA 0.473 56.506 56.048 -0.025 0.000 1.456 40 H CB 0.563 30.242 29.762 -0.138 0.000 1.464 40 H HN 0.668 nan 8.280 nan 0.000 0.573 41 F N 0.931 120.545 119.950 -0.560 0.000 2.880 41 F HA 0.443 4.969 4.527 -0.002 0.000 0.346 41 F C -0.610 174.990 175.800 -0.333 0.000 1.054 41 F CA -0.719 57.126 58.000 -0.259 0.000 1.151 41 F CB -0.001 38.988 39.000 -0.019 0.000 1.066 41 F HN 0.479 nan 8.300 nan 0.000 0.566 42 c N 0.533 118.439 118.600 -1.156 0.000 3.312 42 c HA 0.747 5.316 4.570 -0.002 0.000 0.332 42 c C 0.580 174.458 174.090 -0.353 0.000 1.340 42 c CA -0.567 55.419 56.329 -0.572 0.000 1.265 42 c CB 1.156 43.374 42.510 -0.487 0.000 1.563 42 c HN 0.709 nan 8.230 nan 0.000 0.471 43 G N -0.067 108.732 108.800 -0.001 0.000 2.552 43 G HA2 0.838 4.797 3.960 -0.002 0.000 0.318 43 G HA3 0.838 4.797 3.960 -0.002 0.000 0.318 43 G C -0.274 174.659 174.900 0.056 0.000 1.240 43 G CA 0.183 45.379 45.100 0.160 0.000 1.002 43 G HN 1.473 nan 8.290 nan 0.000 0.493 44 G N -1.843 107.026 108.800 0.114 0.000 2.506 44 G HA2 0.528 4.487 3.960 -0.002 0.000 0.292 44 G HA3 0.528 4.487 3.960 -0.002 0.000 0.292 44 G C -1.397 173.592 174.900 0.149 0.000 1.425 44 G CA -0.303 44.854 45.100 0.096 0.000 0.788 44 G HN 0.887 nan 8.290 nan 0.000 0.490 45 S N -0.677 115.112 115.700 0.149 0.000 2.557 45 S HA 0.535 5.004 4.470 -0.002 0.000 0.291 45 S C -0.887 173.812 174.600 0.166 0.000 1.116 45 S CA -0.500 57.815 58.200 0.192 0.000 0.992 45 S CB 1.755 65.048 63.200 0.156 0.000 1.028 45 S HN 0.753 nan 8.310 nan 0.000 0.484 46 L N 4.842 126.180 121.223 0.191 0.000 2.313 46 L HA 0.456 4.795 4.340 -0.002 0.000 0.282 46 L C 0.628 177.582 176.870 0.139 0.000 1.092 46 L CA 0.161 55.097 54.840 0.160 0.000 0.831 46 L CB 0.134 42.287 42.059 0.156 0.000 1.159 46 L HN 0.820 nan 8.230 nan 0.000 0.442 47 I N 1.044 121.693 120.570 0.131 0.000 3.941 47 I HA 0.411 4.580 4.170 -0.002 0.000 0.321 47 I C -0.144 176.029 176.117 0.093 0.000 1.284 47 I CA -0.177 61.178 61.300 0.091 0.000 1.226 47 I CB -0.136 37.905 38.000 0.068 0.000 1.045 47 I HN 0.698 nan 8.210 nan 0.000 0.420 48 N N -0.488 118.292 118.700 0.133 0.000 3.261 48 N HA 0.085 4.824 4.740 -0.002 0.000 0.248 48 N C 0.410 176.000 175.510 0.132 0.000 1.498 48 N CA -0.098 53.028 53.050 0.126 0.000 0.884 48 N CB 0.605 39.175 38.487 0.138 0.000 1.428 48 N HN -0.094 nan 8.380 nan 0.000 0.517 49 S N -1.474 114.289 115.700 0.106 0.000 2.465 49 S HA -0.177 4.292 4.470 -0.002 0.000 0.241 49 S C 0.778 175.410 174.600 0.053 0.000 1.000 49 S CA 1.244 59.489 58.200 0.074 0.000 0.964 49 S CB -0.440 62.792 63.200 0.055 0.000 0.763 49 S HN 0.640 nan 8.310 nan 0.000 0.512 50 Q N -1.237 118.611 119.800 0.080 0.000 2.140 50 Q HA 0.280 4.619 4.340 -0.002 0.000 0.227 50 Q C -1.386 174.463 176.000 -0.252 0.000 0.798 50 Q CA -0.282 55.473 55.803 -0.079 0.000 0.987 50 Q CB 0.783 29.442 28.738 -0.131 0.000 1.161 50 Q HN 0.622 nan 8.270 nan 0.000 0.480 51 W N 0.098 121.401 121.300 0.006 0.000 2.915 51 W HA 0.559 5.218 4.660 -0.001 0.000 0.337 51 W C -0.755 175.774 176.519 0.015 0.000 1.102 51 W CA -0.600 56.745 57.345 0.000 0.000 1.224 51 W CB 1.459 30.907 29.460 -0.022 0.000 1.416 51 W HN -0.353 nan 8.180 nan 0.000 0.503 52 V N 3.348 123.419 119.914 0.262 0.000 2.680 52 V HA 0.582 4.701 4.120 -0.002 0.000 0.309 52 V C -0.906 175.302 176.094 0.190 0.000 1.052 52 V CA -1.191 61.216 62.300 0.179 0.000 0.908 52 V CB 1.872 33.758 31.823 0.106 0.000 1.001 52 V HN 0.325 nan 8.190 nan 0.000 0.431 53 V N 3.708 123.712 119.914 0.149 0.000 2.513 53 V HA 0.890 5.009 4.120 -0.002 0.000 0.299 53 V C -0.100 176.054 176.094 0.101 0.000 1.035 53 V CA 0.480 62.860 62.300 0.134 0.000 0.889 53 V CB 1.925 33.820 31.823 0.120 0.000 0.988 53 V HN 1.053 nan 8.190 nan 0.000 0.440 54 S N 4.285 120.033 115.700 0.080 0.000 2.880 54 S HA 0.881 5.350 4.470 -0.002 0.000 0.308 54 S C -0.549 174.044 174.600 -0.011 0.000 1.195 54 S CA -0.012 58.206 58.200 0.031 0.000 0.866 54 S CB 1.563 64.766 63.200 0.006 0.000 1.254 54 S HN 1.549 nan 8.310 nan 0.000 0.571 55 A N 0.564 123.331 122.820 -0.087 0.000 2.310 55 A HA 0.756 5.075 4.320 -0.002 0.000 0.299 55 A C 1.130 178.578 177.584 -0.226 0.000 1.147 55 A CA 0.152 52.090 52.037 -0.164 0.000 0.818 55 A CB 0.493 19.321 19.000 -0.287 0.000 1.096 55 A HN 1.335 nan 8.150 nan 0.000 0.495 56 A N 1.079 123.711 122.820 -0.314 0.000 1.972 56 A HA -0.149 4.170 4.320 -0.002 0.000 0.219 56 A C 1.703 179.040 177.584 -0.412 0.000 1.169 56 A CA 1.719 53.442 52.037 -0.523 0.000 0.635 56 A CB -0.956 17.311 19.000 -1.220 0.000 0.810 56 A HN 1.079 nan 8.150 nan 0.000 0.446 57 H N -2.357 116.567 119.070 -0.244 0.000 2.563 57 H HA 0.029 4.584 4.556 -0.002 0.000 0.272 57 H C 1.121 176.516 175.328 0.111 0.000 1.005 57 H CA 1.087 57.160 56.048 0.041 0.000 1.171 57 H CB -0.539 29.314 29.762 0.151 0.000 1.351 57 H HN 0.394 nan 8.280 nan 0.000 0.602 58 c N 0.880 119.385 118.600 -0.158 0.000 2.791 58 c HA 0.090 4.659 4.570 -0.002 0.000 0.270 58 c C 0.781 174.977 174.090 0.176 0.000 1.257 58 c CA -0.699 55.652 56.329 0.037 0.000 1.699 58 c CB -1.942 40.542 42.510 -0.044 0.000 1.904 58 c HN 0.585 nan 8.230 nan 0.000 0.603 59 Y N 4.067 124.380 120.300 0.022 0.000 2.702 59 Y HA 0.332 4.881 4.550 -0.002 0.000 0.336 59 Y C 0.418 176.318 175.900 -0.001 0.000 1.235 59 Y CA 0.607 58.723 58.100 0.026 0.000 1.492 59 Y CB 0.095 38.557 38.460 0.003 0.000 1.308 59 Y HN 0.514 nan 8.280 nan 0.000 0.589 60 K N 2.261 121.929 120.400 -1.220 0.000 2.685 60 K HA 0.504 4.823 4.320 -0.002 0.000 0.290 60 K C -1.577 174.525 176.600 -0.830 0.000 1.018 60 K CA -0.667 54.993 56.287 -1.044 0.000 0.860 60 K CB 0.364 32.479 32.500 -0.642 0.000 1.498 60 K HN 0.585 nan 8.250 nan 0.000 0.390 61 S N -0.343 115.045 115.700 -0.519 0.000 2.646 61 S HA 0.639 5.108 4.470 -0.002 0.000 0.276 61 S C 0.823 175.302 174.600 -0.201 0.000 1.222 61 S CA -0.002 58.042 58.200 -0.259 0.000 1.014 61 S CB 0.940 64.062 63.200 -0.129 0.000 0.991 61 S HN 1.762 nan 8.310 nan 0.000 0.533 62 G N 0.808 109.532 108.800 -0.125 0.000 2.289 62 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.280 62 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.280 62 G C -0.260 174.572 174.900 -0.113 0.000 1.089 62 G CA -0.052 44.982 45.100 -0.110 0.000 0.939 62 G HN 0.785 nan 8.290 nan 0.000 0.499 63 I N 0.045 120.569 120.570 -0.078 0.000 2.396 63 I HA 0.402 4.571 4.170 -0.002 0.000 0.292 63 I C 0.692 176.782 176.117 -0.045 0.000 0.999 63 I CA -0.407 60.878 61.300 -0.026 0.000 1.310 63 I CB 1.572 39.590 38.000 0.030 0.000 1.404 63 I HN 0.462 nan 8.210 nan 0.000 0.496 64 Q N 6.123 125.885 119.800 -0.064 0.000 3.184 64 Q HA 0.675 5.014 4.340 -0.002 0.000 0.236 64 Q C -1.139 174.805 176.000 -0.094 0.000 1.038 64 Q CA -0.845 54.906 55.803 -0.086 0.000 0.857 64 Q CB 1.923 30.580 28.738 -0.135 0.000 1.957 64 Q HN 0.555 nan 8.270 nan 0.000 0.453 65 R N 0.518 121.021 120.500 0.005 0.000 2.937 65 R HA 0.274 4.612 4.340 -0.002 0.000 0.273 65 R C -1.673 174.716 176.300 0.149 0.000 1.176 65 R CA -0.347 55.823 56.100 0.117 0.000 1.132 65 R CB 0.659 30.917 30.300 -0.069 0.000 1.270 65 R HN 0.365 nan 8.270 nan 0.000 0.425 70 E N 0.238 120.543 120.200 0.176 0.000 2.313 70 E HA 0.425 4.774 4.350 -0.002 0.000 0.272 70 E C 0.057 176.852 176.600 0.325 0.000 1.038 70 E CA -0.252 56.271 56.400 0.204 0.000 0.863 70 E CB 2.602 32.368 29.700 0.111 0.000 1.060 70 E HN 0.194 nan 8.360 nan 0.000 0.402 71 D N 1.160 121.722 120.400 0.270 0.000 3.093 71 D HA -0.042 4.597 4.640 -0.002 0.000 0.206 71 D C -0.205 176.311 176.300 0.359 0.000 1.512 71 D CA -0.026 54.157 54.000 0.305 0.000 1.420 71 D CB 0.248 41.136 40.800 0.147 0.000 1.166 71 D HN 0.356 nan 8.370 nan 0.000 0.285 72 N N 0.709 119.514 118.700 0.174 0.000 2.437 72 N HA 0.184 4.923 4.740 -0.002 0.000 0.243 72 N C 1.352 176.854 175.510 -0.014 0.000 1.041 72 N CA -0.143 52.972 53.050 0.109 0.000 0.940 72 N CB 0.573 39.104 38.487 0.074 0.000 1.133 72 N HN 0.287 nan 8.380 nan 0.000 0.506 73 I N 0.431 120.886 120.570 -0.192 0.000 3.241 73 I HA -0.010 4.159 4.170 -0.002 0.000 0.280 73 I C 0.298 176.317 176.117 -0.163 0.000 1.320 73 I CA 0.700 61.801 61.300 -0.332 0.000 1.413 73 I CB -0.156 37.421 38.000 -0.704 0.000 1.060 73 I HN 0.441 nan 8.210 nan 0.000 0.500 74 N N 0.687 119.340 118.700 -0.077 0.000 2.184 74 N HA 0.264 5.003 4.740 -0.002 0.000 0.206 74 N C -0.529 174.981 175.510 -0.000 0.000 1.151 74 N CA 0.244 53.273 53.050 -0.035 0.000 0.878 74 N CB 1.832 40.307 38.487 -0.019 0.000 1.014 74 N HN 0.177 nan 8.380 nan 0.000 0.512 75 V N 1.357 121.279 119.914 0.013 0.000 2.569 75 V HA 0.283 4.402 4.120 -0.002 0.000 0.301 75 V C 0.002 176.122 176.094 0.044 0.000 1.044 75 V CA -0.874 61.443 62.300 0.029 0.000 0.874 75 V CB 2.514 34.353 31.823 0.027 0.000 1.002 75 V HN -0.274 nan 8.190 nan 0.000 0.424 76 V N 4.806 124.751 119.914 0.051 0.000 2.446 76 V HA 0.136 4.255 4.120 -0.002 0.000 0.276 76 V C 1.109 177.212 176.094 0.015 0.000 1.030 76 V CA 0.401 62.727 62.300 0.044 0.000 1.033 76 V CB 0.594 32.437 31.823 0.034 0.000 0.993 76 V HN 1.018 nan 8.190 nan 0.000 0.477 77 E N 3.490 123.696 120.200 0.010 0.000 2.460 77 E HA 0.275 4.624 4.350 -0.002 0.000 0.200 77 E C 1.600 178.193 176.600 -0.012 0.000 1.011 77 E CA 0.627 57.030 56.400 0.006 0.000 0.912 77 E CB 0.738 30.450 29.700 0.020 0.000 0.953 77 E HN 1.035 nan 8.360 nan 0.000 0.494 78 G N 1.645 110.424 108.800 -0.036 0.000 2.231 78 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.206 78 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.206 78 G C 0.588 175.454 174.900 -0.057 0.000 0.996 78 G CA 0.003 45.073 45.100 -0.049 0.000 0.645 78 G HN 0.260 nan 8.290 nan 0.000 0.498 79 N N 0.398 119.070 118.700 -0.047 0.000 2.187 79 N HA 0.298 5.037 4.740 -0.002 0.000 0.212 79 N C -0.018 175.458 175.510 -0.058 0.000 1.152 79 N CA -0.209 52.817 53.050 -0.040 0.000 0.872 79 N CB 0.564 39.045 38.487 -0.010 0.000 1.025 79 N HN 0.436 nan 8.380 nan 0.000 0.514 80 E N 1.007 121.139 120.200 -0.114 0.000 2.349 80 E HA 0.246 4.595 4.350 -0.002 0.000 0.262 80 E C -0.403 176.028 176.600 -0.281 0.000 1.088 80 E CA 0.136 56.434 56.400 -0.170 0.000 0.899 80 E CB 0.843 30.389 29.700 -0.257 0.000 1.044 80 E HN 0.062 nan 8.360 nan 0.000 0.420 81 Q N 1.299 120.985 119.800 -0.189 0.000 2.275 81 Q HA 0.352 4.691 4.340 -0.002 0.000 0.266 81 Q C -1.380 174.667 176.000 0.078 0.000 1.002 81 Q CA -0.573 55.148 55.803 -0.138 0.000 0.761 81 Q CB 1.189 29.908 28.738 -0.032 0.000 1.255 81 Q HN 0.359 nan 8.270 nan 0.000 0.446 82 F N 3.433 123.367 119.950 -0.026 0.000 2.388 82 F HA 0.559 5.085 4.527 -0.003 0.000 0.358 82 F C 0.042 175.821 175.800 -0.035 0.000 1.122 82 F CA -1.170 56.810 58.000 -0.034 0.000 1.056 82 F CB 0.694 39.671 39.000 -0.038 0.000 1.155 82 F HN 0.320 nan 8.300 nan 0.000 0.461 83 I N 2.026 122.684 120.570 0.147 0.000 2.499 83 I HA 0.270 4.439 4.170 -0.002 0.000 0.288 83 I C -0.091 176.032 176.117 0.010 0.000 1.048 83 I CA -0.584 60.748 61.300 0.054 0.000 1.062 83 I CB 2.105 40.118 38.000 0.021 0.000 1.238 83 I HN 0.340 nan 8.210 nan 0.000 0.426 84 S N 3.576 119.271 115.700 -0.008 0.000 2.585 84 S HA 0.495 4.964 4.470 -0.002 0.000 0.273 84 S C 0.305 174.874 174.600 -0.052 0.000 1.339 84 S CA -0.622 57.559 58.200 -0.032 0.000 1.028 84 S CB 1.237 64.418 63.200 -0.032 0.000 0.906 84 S HN 0.690 nan 8.310 nan 0.000 0.528 85 A N 1.637 124.423 122.820 -0.057 0.000 2.363 85 A HA 0.459 4.778 4.320 -0.002 0.000 0.270 85 A C 1.160 178.698 177.584 -0.076 0.000 1.121 85 A CA -0.304 51.688 52.037 -0.075 0.000 0.800 85 A CB 0.258 19.228 19.000 -0.050 0.000 1.052 85 A HN 0.888 nan 8.150 nan 0.000 0.493 86 S N 0.997 116.631 115.700 -0.111 0.000 2.483 86 S HA 0.197 4.666 4.470 -0.002 0.000 0.221 86 S C 0.423 174.982 174.600 -0.068 0.000 1.030 86 S CA 0.530 58.675 58.200 -0.092 0.000 0.925 86 S CB -0.265 62.863 63.200 -0.120 0.000 0.795 86 S HN 0.926 nan 8.310 nan 0.000 0.511 87 K N -0.073 120.278 120.400 -0.083 0.000 2.578 87 K HA 0.608 4.927 4.320 -0.002 0.000 0.269 87 K C -1.766 174.848 176.600 0.024 0.000 0.941 87 K CA -0.624 55.654 56.287 -0.016 0.000 0.847 87 K CB 1.477 33.972 32.500 -0.009 0.000 1.397 87 K HN -0.061 nan 8.250 nan 0.000 0.422 88 S N 2.077 117.844 115.700 0.110 0.000 2.500 88 S HA 0.597 5.066 4.470 -0.002 0.000 0.301 88 S C -0.659 174.051 174.600 0.183 0.000 1.092 88 S CA -0.814 57.493 58.200 0.177 0.000 1.030 88 S CB 0.715 64.079 63.200 0.273 0.000 1.031 88 S HN 0.511 nan 8.310 nan 0.000 0.483 89 I N 2.750 123.448 120.570 0.215 0.000 2.476 89 I HA 0.304 4.473 4.170 -0.002 0.000 0.281 89 I C -0.691 175.577 176.117 0.252 0.000 1.040 89 I CA -0.707 60.721 61.300 0.214 0.000 1.094 89 I CB 1.555 39.698 38.000 0.239 0.000 1.219 89 I HN 0.257 nan 8.210 nan 0.000 0.450 90 V N 5.111 125.101 119.914 0.127 0.000 2.649 90 V HA 0.100 4.219 4.120 -0.002 0.000 0.292 90 V C 0.721 176.887 176.094 0.120 0.000 1.055 90 V CA -0.403 61.939 62.300 0.070 0.000 1.023 90 V CB 1.008 32.778 31.823 -0.088 0.000 0.992 90 V HN 0.606 nan 8.190 nan 0.000 0.480 91 H N 7.798 126.807 119.070 -0.102 0.000 3.064 91 H HA 0.004 4.559 4.556 -0.002 0.000 0.329 91 H C -1.382 173.841 175.328 -0.175 0.000 1.020 91 H CA -0.815 54.979 56.048 -0.424 0.000 1.402 91 H CB 1.520 30.891 29.762 -0.652 0.000 1.379 91 H HN 0.425 nan 8.280 nan 0.000 0.594 92 P HA -0.093 nan 4.420 nan 0.000 0.221 92 P C 0.586 177.892 177.300 0.009 0.000 1.145 92 P CA 0.922 63.923 63.100 -0.165 0.000 0.795 92 P CB 0.422 31.993 31.700 -0.215 0.000 0.775 93 S N -1.801 114.034 115.700 0.225 0.000 2.575 93 S HA 0.100 4.569 4.470 -0.002 0.000 0.237 93 S C 0.183 174.880 174.600 0.162 0.000 0.975 93 S CA -0.620 57.697 58.200 0.196 0.000 0.960 93 S CB -0.795 62.520 63.200 0.193 0.000 0.822 93 S HN 0.105 nan 8.310 nan 0.000 0.472 94 Y N 3.881 124.214 120.300 0.055 0.000 2.620 94 Y HA 0.232 4.781 4.550 -0.002 0.000 0.330 94 Y C 0.105 175.989 175.900 -0.026 0.000 1.186 94 Y CA -0.407 57.681 58.100 -0.019 0.000 1.467 94 Y CB 0.193 38.644 38.460 -0.015 0.000 1.262 94 Y HN 0.073 nan 8.280 nan 0.000 0.550 95 N N 3.689 122.015 118.700 -0.622 0.000 2.518 95 N HA 0.076 4.815 4.740 -0.002 0.000 0.254 95 N C 0.278 175.251 175.510 -0.896 0.000 0.979 95 N CA 0.267 52.958 53.050 -0.599 0.000 0.930 95 N CB 1.313 39.625 38.487 -0.292 0.000 1.152 95 N HN 0.770 nan 8.380 nan 0.000 0.505 96 S N 3.037 118.189 115.700 -0.914 0.000 2.442 96 S HA -0.063 4.406 4.470 -0.002 0.000 0.236 96 S C 1.150 175.563 174.600 -0.311 0.000 1.007 96 S CA 0.632 58.483 58.200 -0.582 0.000 0.965 96 S CB 0.046 63.092 63.200 -0.256 0.000 0.773 96 S HN 0.512 nan 8.310 nan 0.000 0.504 97 N N 1.789 120.315 118.700 -0.291 0.000 2.290 97 N HA -0.013 4.726 4.740 -0.002 0.000 0.179 97 N C 1.878 177.219 175.510 -0.280 0.000 1.016 97 N CA 1.905 54.817 53.050 -0.231 0.000 0.871 97 N CB -0.544 37.835 38.487 -0.179 0.000 0.987 97 N HN 0.814 nan 8.380 nan 0.000 0.431 98 T N -1.753 112.626 114.554 -0.292 0.000 3.022 98 T HA 0.279 4.628 4.350 -0.002 0.000 0.250 98 T C 1.018 175.493 174.700 -0.375 0.000 1.060 98 T CA -0.116 61.793 62.100 -0.318 0.000 1.013 98 T CB 0.192 68.934 68.868 -0.209 0.000 0.982 98 T HN 0.147 nan 8.240 nan 0.000 0.508 99 L N 0.108 121.149 121.223 -0.304 0.000 4.496 99 L HA -0.173 4.166 4.340 -0.002 0.000 0.419 99 L C 0.136 177.015 176.870 0.016 0.000 1.139 99 L CA 0.190 54.952 54.840 -0.131 0.000 0.975 99 L CB -2.361 39.516 42.059 -0.304 0.000 2.099 99 L HN 0.405 nan 8.230 nan 0.000 0.818 100 N N 1.961 120.635 118.700 -0.044 0.000 2.513 100 N HA 0.144 4.883 4.740 -0.002 0.000 0.268 100 N C 0.737 176.287 175.510 0.066 0.000 1.180 100 N CA 0.595 53.660 53.050 0.025 0.000 0.948 100 N CB 0.347 38.824 38.487 -0.018 0.000 1.083 100 N HN 0.236 nan 8.380 nan 0.000 0.455 101 N N 1.012 119.748 118.700 0.058 0.000 2.783 101 N HA -0.216 4.523 4.740 -0.002 0.000 0.247 101 N C -1.330 174.140 175.510 -0.067 0.000 1.089 101 N CA 0.463 53.442 53.050 -0.118 0.000 0.690 101 N CB -1.182 37.138 38.487 -0.278 0.000 0.991 101 N HN 0.663 nan 8.380 nan 0.000 0.552 102 D N 1.366 121.788 120.400 0.036 0.000 2.545 102 D HA 0.417 5.056 4.640 -0.002 0.000 0.227 102 D C 0.099 176.307 176.300 -0.153 0.000 1.150 102 D CA 0.141 54.156 54.000 0.025 0.000 1.046 102 D CB -0.211 40.714 40.800 0.209 0.000 1.098 102 D HN 0.503 nan 8.370 nan 0.000 0.502 103 I N 2.416 122.822 120.570 -0.274 0.000 2.841 103 I HA 0.406 4.575 4.170 -0.002 0.000 0.298 103 I C -1.658 174.417 176.117 -0.070 0.000 1.304 103 I CA -0.875 60.303 61.300 -0.203 0.000 1.019 103 I CB 1.516 39.286 38.000 -0.383 0.000 1.282 103 I HN 0.234 nan 8.210 nan 0.000 0.432 104 M N 6.561 126.205 119.600 0.073 0.000 2.569 104 M HA 0.599 5.078 4.480 -0.002 0.000 0.279 104 M C -2.349 174.098 176.300 0.245 0.000 1.253 104 M CA -0.789 54.632 55.300 0.202 0.000 0.867 104 M CB 2.403 35.062 32.600 0.098 0.000 1.727 104 M HN 0.435 nan 8.290 nan 0.000 0.467 105 L N 2.671 124.068 121.223 0.289 0.000 2.334 105 L HA 0.718 5.057 4.340 -0.002 0.000 0.276 105 L C -1.117 175.944 176.870 0.318 0.000 1.014 105 L CA -0.790 54.219 54.840 0.281 0.000 0.815 105 L CB 2.206 44.371 42.059 0.177 0.000 1.268 105 L HN 0.696 nan 8.230 nan 0.000 0.428 106 I N 2.734 123.480 120.570 0.293 0.000 2.447 106 I HA 0.338 4.507 4.170 -0.002 0.000 0.287 106 I C -0.417 175.629 176.117 -0.118 0.000 1.023 106 I CA -0.588 60.777 61.300 0.108 0.000 1.083 106 I CB 2.091 40.129 38.000 0.063 0.000 1.245 106 I HN 0.501 nan 8.210 nan 0.000 0.434 107 K N 6.959 127.068 120.400 -0.485 0.000 2.183 107 K HA 0.587 4.906 4.320 -0.002 0.000 0.274 107 K C -0.933 175.361 176.600 -0.510 0.000 1.009 107 K CA -0.579 55.086 56.287 -1.037 0.000 0.888 107 K CB 1.128 32.748 32.500 -1.466 0.000 1.078 107 K HN 0.553 nan 8.250 nan 0.000 0.459 108 L N 4.637 125.597 121.223 -0.439 0.000 2.395 108 L HA 0.180 4.518 4.340 -0.002 0.000 0.269 108 L C 1.419 178.165 176.870 -0.207 0.000 1.133 108 L CA -0.270 54.431 54.840 -0.233 0.000 0.812 108 L CB 0.887 42.854 42.059 -0.155 0.000 1.125 108 L HN 0.722 nan 8.230 nan 0.000 0.452 109 K N 0.691 121.013 120.400 -0.130 0.000 2.147 109 K HA -0.079 4.240 4.320 -0.002 0.000 0.205 109 K C 0.449 176.999 176.600 -0.084 0.000 1.049 109 K CA 1.107 57.334 56.287 -0.099 0.000 0.936 109 K CB 0.049 32.511 32.500 -0.064 0.000 0.722 109 K HN 0.768 nan 8.250 nan 0.000 0.446 110 S N -0.995 114.660 115.700 -0.075 0.000 2.564 110 S HA 0.633 5.102 4.470 -0.002 0.000 0.274 110 S C -0.792 173.777 174.600 -0.052 0.000 1.124 110 S CA -1.193 56.975 58.200 -0.054 0.000 0.869 110 S CB 2.043 65.224 63.200 -0.033 0.000 1.105 110 S HN 0.121 nan 8.310 nan 0.000 0.472 111 A N 1.327 124.126 122.820 -0.035 0.000 2.477 111 A HA 0.675 4.994 4.320 -0.002 0.000 0.246 111 A C 0.772 178.352 177.584 -0.008 0.000 1.078 111 A CA -0.011 52.014 52.037 -0.019 0.000 0.770 111 A CB -0.560 18.438 19.000 -0.002 0.000 1.011 111 A HN 1.669 nan 8.150 nan 0.000 0.494 112 A N 2.015 124.837 122.820 0.003 0.000 2.332 112 A HA 0.521 4.840 4.320 -0.002 0.000 0.258 112 A C 0.760 178.352 177.584 0.013 0.000 1.087 112 A CA 0.230 52.274 52.037 0.011 0.000 0.802 112 A CB 0.203 19.219 19.000 0.026 0.000 1.042 112 A HN 1.303 nan 8.150 nan 0.000 0.489 113 S N 1.424 117.129 115.700 0.008 0.000 2.399 113 S HA 0.446 4.915 4.470 -0.002 0.000 0.301 113 S C -0.227 174.382 174.600 0.015 0.000 1.093 113 S CA -0.519 57.685 58.200 0.007 0.000 1.077 113 S CB -0.885 62.313 63.200 -0.003 0.000 0.980 113 S HN 0.473 nan 8.310 nan 0.000 0.494 114 L N 5.719 126.955 121.223 0.022 0.000 2.349 114 L HA 0.435 4.774 4.340 -0.002 0.000 0.275 114 L C 0.383 177.267 176.870 0.023 0.000 1.115 114 L CA -0.463 54.394 54.840 0.029 0.000 0.820 114 L CB 0.403 42.484 42.059 0.037 0.000 1.135 114 L HN 0.802 nan 8.230 nan 0.000 0.445 115 N N -0.911 117.804 118.700 0.025 0.000 3.439 115 N HA 0.168 4.907 4.740 -0.002 0.000 0.313 115 N C 0.305 175.830 175.510 0.024 0.000 1.598 115 N CA -0.230 52.832 53.050 0.020 0.000 0.830 115 N CB 0.406 38.900 38.487 0.012 0.000 1.849 115 N HN 0.300 nan 8.380 nan 0.000 0.598 116 S N -0.933 114.779 115.700 0.019 0.000 2.423 116 S HA -0.043 4.426 4.470 -0.002 0.000 0.231 116 S C 1.125 175.736 174.600 0.018 0.000 1.014 116 S CA 0.572 58.784 58.200 0.021 0.000 0.965 116 S CB -0.448 62.761 63.200 0.016 0.000 0.785 116 S HN 0.555 nan 8.310 nan 0.000 0.495 117 R N 0.138 120.647 120.500 0.014 0.000 2.290 117 R HA 0.348 4.687 4.340 -0.002 0.000 0.197 117 R C -0.615 175.694 176.300 0.014 0.000 0.913 117 R CA 0.166 56.271 56.100 0.009 0.000 1.040 117 R CB 0.482 30.786 30.300 0.007 0.000 0.992 117 R HN 0.270 nan 8.270 nan 0.000 0.500 118 V N 1.299 121.229 119.914 0.026 0.000 2.419 118 V HA 0.628 4.747 4.120 -0.002 0.000 0.287 118 V C -0.691 175.437 176.094 0.055 0.000 1.017 118 V CA -0.738 61.586 62.300 0.040 0.000 0.844 118 V CB 1.327 33.171 31.823 0.035 0.000 1.011 118 V HN 0.239 nan 8.190 nan 0.000 0.429 119 A N 3.497 126.366 122.820 0.081 0.000 2.566 119 A HA 0.959 5.278 4.320 -0.002 0.000 0.292 119 A C -0.135 177.539 177.584 0.151 0.000 1.112 119 A CA -0.377 51.722 52.037 0.102 0.000 0.707 119 A CB 2.060 21.121 19.000 0.101 0.000 1.302 119 A HN 0.936 nan 8.150 nan 0.000 0.409 120 S N -0.079 115.696 115.700 0.125 0.000 2.646 120 S HA 0.692 5.161 4.470 -0.002 0.000 0.276 120 S C -0.309 174.351 174.600 0.101 0.000 1.222 120 S CA -0.352 57.922 58.200 0.123 0.000 1.014 120 S CB 1.069 64.321 63.200 0.086 0.000 0.991 120 S HN 1.268 nan 8.310 nan 0.000 0.533 121 I N 1.424 122.013 120.570 0.032 0.000 2.441 121 I HA 0.459 4.628 4.170 -0.002 0.000 0.295 121 I C -0.103 175.966 176.117 -0.079 0.000 0.994 121 I CA -0.175 61.051 61.300 -0.123 0.000 1.144 121 I CB 1.769 39.481 38.000 -0.480 0.000 1.314 121 I HN 0.793 nan 8.210 nan 0.000 0.445 122 S N 6.692 122.349 115.700 -0.073 0.000 2.576 122 S HA 0.446 4.915 4.470 -0.002 0.000 0.276 122 S C -0.038 174.535 174.600 -0.046 0.000 1.339 122 S CA -0.516 57.658 58.200 -0.043 0.000 1.039 122 S CB 0.378 63.559 63.200 -0.032 0.000 0.902 122 S HN 0.489 nan 8.310 nan 0.000 0.516 123 L N 4.043 125.253 121.223 -0.023 0.000 2.418 123 L HA 0.375 4.714 4.340 -0.002 0.000 0.265 123 L C -1.744 175.121 176.870 -0.008 0.000 1.143 123 L CA -1.894 52.942 54.840 -0.007 0.000 0.809 123 L CB 0.258 42.321 42.059 0.006 0.000 1.124 123 L HN 0.405 nan 8.230 nan 0.000 0.456 124 P HA 0.158 nan 4.420 nan 0.000 0.277 124 P C -0.727 176.572 177.300 -0.002 0.000 1.240 124 P CA -0.348 62.748 63.100 -0.006 0.000 0.798 124 P CB 1.148 32.845 31.700 -0.004 0.000 0.979 128 c N 2.166 120.739 118.600 -0.044 0.000 2.605 128 c HA 0.828 5.397 4.570 -0.002 0.000 0.404 128 c C 1.419 175.449 174.090 -0.100 0.000 1.284 128 c CA 0.178 56.466 56.329 -0.068 0.000 2.199 128 c CB -0.069 42.404 42.510 -0.062 0.000 2.647 128 c HN 1.111 nan 8.230 nan 0.000 0.604 129 A N 2.932 125.657 122.820 -0.158 0.000 2.354 129 A HA 0.602 4.921 4.320 -0.002 0.000 0.269 129 A C 0.481 177.947 177.584 -0.197 0.000 1.109 129 A CA -0.150 51.778 52.037 -0.182 0.000 0.800 129 A CB 0.298 19.153 19.000 -0.242 0.000 1.045 129 A HN 1.072 nan 8.150 nan 0.000 0.489 133 G N 0.366 109.125 108.800 -0.068 0.000 2.232 133 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.226 133 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.226 133 G C 0.509 175.373 174.900 -0.060 0.000 0.996 133 G CA 0.559 45.627 45.100 -0.054 0.000 0.626 133 G HN 1.686 nan 8.290 nan 0.000 0.509 134 T N 1.823 116.328 114.554 -0.081 0.000 2.870 134 T HA 0.439 4.788 4.350 -0.002 0.000 0.300 134 T C 0.310 174.964 174.700 -0.076 0.000 0.989 134 T CA 0.393 62.445 62.100 -0.080 0.000 1.139 134 T CB 1.577 70.381 68.868 -0.107 0.000 0.920 134 T HN 0.491 nan 8.240 nan 0.000 0.537 135 Q N 1.638 121.408 119.800 -0.049 0.000 2.261 135 Q HA 0.436 4.775 4.340 -0.002 0.000 0.252 135 Q C -1.092 174.889 176.000 -0.033 0.000 0.915 135 Q CA -0.542 55.241 55.803 -0.033 0.000 0.915 135 Q CB 0.466 29.202 28.738 -0.004 0.000 1.204 135 Q HN 0.775 nan 8.270 nan 0.000 0.421 136 c N 2.681 121.263 118.600 -0.030 0.000 3.044 136 c HA 0.622 5.191 4.570 -0.002 0.000 0.315 136 c C -1.099 172.996 174.090 0.008 0.000 1.320 136 c CA -0.984 55.330 56.329 -0.024 0.000 1.582 136 c CB 1.294 43.769 42.510 -0.058 0.000 2.039 136 c HN 0.859 nan 8.230 nan 0.000 0.466 137 L N 2.120 123.357 121.223 0.024 0.000 2.305 137 L HA 0.730 5.069 4.340 -0.002 0.000 0.284 137 L C -0.848 176.039 176.870 0.027 0.000 1.013 137 L CA -0.025 54.845 54.840 0.050 0.000 0.819 137 L CB 0.398 42.509 42.059 0.088 0.000 1.227 137 L HN 0.581 nan 8.230 nan 0.000 0.417 138 I N 4.136 124.708 120.570 0.003 0.000 2.441 138 I HA 0.636 4.805 4.170 -0.002 0.000 0.295 138 I C -0.272 175.818 176.117 -0.044 0.000 0.994 138 I CA -0.381 60.916 61.300 -0.007 0.000 1.144 138 I CB 2.013 40.011 38.000 -0.003 0.000 1.314 138 I HN 0.749 nan 8.210 nan 0.000 0.445 139 S N 3.190 118.858 115.700 -0.053 0.000 2.588 139 S HA 1.002 5.471 4.470 -0.002 0.000 0.275 139 S C -0.555 173.934 174.600 -0.185 0.000 1.130 139 S CA -0.751 57.345 58.200 -0.173 0.000 0.855 139 S CB 2.489 65.549 63.200 -0.235 0.000 1.116 139 S HN 1.118 nan 8.310 nan 0.000 0.472 140 G N -0.260 108.340 108.800 -0.333 0.000 2.328 140 G HA2 0.404 4.363 3.960 -0.002 0.000 0.295 140 G HA3 0.404 4.363 3.960 -0.002 0.000 0.295 140 G C -1.435 173.248 174.900 -0.363 0.000 1.413 140 G CA -0.796 44.134 45.100 -0.284 0.000 0.817 140 G HN 0.638 nan 8.290 nan 0.000 0.546 141 W N 1.257 122.528 121.300 -0.048 0.000 3.067 141 W HA 0.398 5.057 4.660 -0.001 0.000 0.417 141 W C 1.030 177.573 176.519 0.041 0.000 1.029 141 W CA -0.148 57.134 57.345 -0.104 0.000 1.992 141 W CB 0.888 30.112 29.460 -0.393 0.000 1.122 141 W HN 0.807 nan 8.180 nan 0.000 0.681 142 G N 1.141 110.072 108.800 0.218 0.000 2.621 142 G HA2 -0.056 3.903 3.960 -0.002 0.000 0.271 142 G HA3 -0.056 3.903 3.960 -0.002 0.000 0.271 142 G C 0.062 174.869 174.900 -0.155 0.000 1.236 142 G CA -0.419 44.778 45.100 0.161 0.000 0.958 142 G HN -0.050 nan 8.290 nan 0.000 0.512 143 N N -0.783 117.624 118.700 -0.489 0.000 2.356 143 N HA -0.019 4.720 4.740 -0.002 0.000 0.252 143 N C 1.476 176.823 175.510 -0.273 0.000 1.241 143 N CA 0.824 53.463 53.050 -0.686 0.000 0.861 143 N CB 0.885 39.039 38.487 -0.554 0.000 1.075 143 N HN 0.480 nan 8.380 nan 0.000 0.461 144 T N -0.643 113.783 114.554 -0.213 0.000 3.069 144 T HA 0.248 4.597 4.350 -0.002 0.000 0.252 144 T C 0.239 174.900 174.700 -0.065 0.000 1.053 144 T CA 0.081 62.122 62.100 -0.099 0.000 0.964 144 T CB 0.061 68.891 68.868 -0.063 0.000 1.005 144 T HN 0.343 nan 8.240 nan 0.000 0.532 145 K N 1.200 121.555 120.400 -0.076 0.000 2.316 145 K HA 0.471 4.790 4.320 -0.002 0.000 0.251 145 K C 0.665 177.251 176.600 -0.024 0.000 0.934 145 K CA -0.344 55.921 56.287 -0.037 0.000 0.802 145 K CB 2.023 34.507 32.500 -0.025 0.000 1.171 145 K HN 0.116 nan 8.250 nan 0.000 0.426 146 S N -0.195 115.502 115.700 -0.005 0.000 2.470 146 S HA 0.036 4.505 4.470 -0.002 0.000 0.225 146 S C 0.508 175.115 174.600 0.013 0.000 1.006 146 S CA 0.056 58.261 58.200 0.008 0.000 0.934 146 S CB 0.209 63.418 63.200 0.014 0.000 0.778 146 S HN 0.342 nan 8.310 nan 0.000 0.517 147 S N 0.848 116.554 115.700 0.010 0.000 2.707 147 S HA 0.736 5.205 4.470 -0.002 0.000 0.303 147 S C 0.153 174.762 174.600 0.015 0.000 1.132 147 S CA -0.249 57.960 58.200 0.015 0.000 1.046 147 S CB 1.196 64.404 63.200 0.014 0.000 1.004 147 S HN 1.084 nan 8.310 nan 0.000 0.483 148 G N 2.252 111.065 108.800 0.022 0.000 2.610 148 G HA2 -0.006 3.953 3.960 -0.002 0.000 0.304 148 G HA3 -0.006 3.953 3.960 -0.002 0.000 0.304 148 G C -0.835 174.084 174.900 0.031 0.000 1.309 148 G CA -0.678 44.439 45.100 0.028 0.000 0.906 148 G HN 0.803 nan 8.290 nan 0.000 0.521 149 T N -0.028 114.555 114.554 0.048 0.000 2.921 149 T HA 0.706 5.055 4.350 -0.002 0.000 0.297 149 T C -0.599 174.147 174.700 0.078 0.000 1.013 149 T CA 0.378 62.521 62.100 0.071 0.000 0.990 149 T CB 1.665 70.637 68.868 0.173 0.000 1.023 149 T HN 1.629 nan 8.240 nan 0.000 0.447 150 S N 2.710 118.418 115.700 0.012 0.000 2.536 150 S HA 0.455 4.924 4.470 -0.002 0.000 0.246 150 S C -1.763 172.824 174.600 -0.020 0.000 1.077 150 S CA -0.589 57.642 58.200 0.052 0.000 1.091 150 S CB 0.159 63.370 63.200 0.018 0.000 1.148 150 S HN 0.536 nan 8.310 nan 0.000 0.447 151 Y N 4.936 125.270 120.300 0.056 0.000 2.327 151 Y HA 0.481 5.030 4.550 -0.001 0.000 0.336 151 Y C -1.473 174.470 175.900 0.071 0.000 1.035 151 Y CA -1.560 56.585 58.100 0.074 0.000 1.165 151 Y CB 0.825 39.336 38.460 0.085 0.000 1.181 151 Y HN 0.476 nan 8.280 nan 0.000 0.494 152 P HA 0.154 nan 4.420 nan 0.000 0.276 152 P C -0.497 176.927 177.300 0.206 0.000 1.252 152 P CA -0.280 62.910 63.100 0.150 0.000 0.802 152 P CB 1.771 33.530 31.700 0.099 0.000 1.035 153 D N -0.604 119.896 120.400 0.166 0.000 2.355 153 D HA 0.054 4.693 4.640 -0.002 0.000 0.206 153 D C 0.724 177.176 176.300 0.254 0.000 1.010 153 D CA 0.638 54.726 54.000 0.147 0.000 0.875 153 D CB 0.560 41.408 40.800 0.081 0.000 0.966 153 D HN 0.245 nan 8.370 nan 0.000 0.512 154 V N -0.280 119.787 119.914 0.255 0.000 2.834 154 V HA 0.427 4.546 4.120 -0.002 0.000 0.313 154 V C 0.056 176.224 176.094 0.123 0.000 1.060 154 V CA -1.261 61.197 62.300 0.264 0.000 0.989 154 V CB 1.946 33.837 31.823 0.113 0.000 1.041 154 V HN -0.162 nan 8.190 nan 0.000 0.459 155 L N 3.417 124.581 121.223 -0.098 0.000 2.455 155 L HA 0.365 4.704 4.340 -0.002 0.000 0.272 155 L C 0.247 176.860 176.870 -0.429 0.000 1.174 155 L CA 0.742 55.169 54.840 -0.689 0.000 0.869 155 L CB -0.153 41.464 42.059 -0.738 0.000 1.130 155 L HN 0.724 nan 8.230 nan 0.000 0.474 156 K N 4.043 124.171 120.400 -0.453 0.000 2.156 156 K HA 0.497 4.816 4.320 -0.002 0.000 0.254 156 K C -0.991 175.355 176.600 -0.423 0.000 0.950 156 K CA -0.418 55.660 56.287 -0.350 0.000 0.849 156 K CB 1.656 34.020 32.500 -0.227 0.000 1.100 156 K HN 0.603 nan 8.250 nan 0.000 0.434 157 c N 1.859 120.105 118.600 -0.590 0.000 2.614 157 c HA 0.699 5.268 4.570 -0.002 0.000 0.320 157 c C -0.959 172.811 174.090 -0.534 0.000 1.200 157 c CA -0.794 55.128 56.329 -0.679 0.000 1.700 157 c CB 1.227 43.098 42.510 -1.064 0.000 2.275 157 c HN 0.736 nan 8.230 nan 0.000 0.492 158 L N 2.689 123.809 121.223 -0.172 0.000 2.543 158 L HA 0.498 4.837 4.340 -0.002 0.000 0.265 158 L C -1.060 175.904 176.870 0.157 0.000 0.945 158 L CA -0.178 54.711 54.840 0.081 0.000 0.869 158 L CB 1.153 43.256 42.059 0.073 0.000 1.294 158 L HN 0.627 nan 8.230 nan 0.000 0.405 159 K N 4.065 124.617 120.400 0.254 0.000 2.211 159 K HA 0.888 5.206 4.320 -0.002 0.000 0.275 159 K C -0.915 175.807 176.600 0.203 0.000 1.024 159 K CA -0.394 56.007 56.287 0.190 0.000 0.887 159 K CB 1.702 34.311 32.500 0.181 0.000 1.084 159 K HN 0.727 nan 8.250 nan 0.000 0.463 160 A N 4.238 127.109 122.820 0.085 0.000 2.549 160 A HA 0.622 4.941 4.320 -0.002 0.000 0.297 160 A C -2.806 174.703 177.584 -0.125 0.000 1.061 160 A CA -1.507 50.501 52.037 -0.049 0.000 0.690 160 A CB 1.578 20.528 19.000 -0.084 0.000 1.287 160 A HN 0.448 nan 8.150 nan 0.000 0.402 161 P HA 0.509 nan 4.420 nan 0.000 0.284 161 P C -0.641 176.580 177.300 -0.133 0.000 1.258 161 P CA -0.339 62.671 63.100 -0.150 0.000 0.824 161 P CB 1.007 32.621 31.700 -0.142 0.000 1.038 162 I N 2.049 122.559 120.570 -0.100 0.000 2.529 162 I HA 0.133 4.302 4.170 -0.002 0.000 0.284 162 I C 0.849 176.940 176.117 -0.042 0.000 1.082 162 I CA -0.422 60.840 61.300 -0.064 0.000 1.406 162 I CB 0.236 38.116 38.000 -0.200 0.000 1.405 162 I HN 0.118 nan 8.210 nan 0.000 0.548 163 L N 5.067 126.304 121.223 0.022 0.000 2.399 163 L HA 0.319 4.658 4.340 -0.002 0.000 0.265 163 L C 0.688 177.573 176.870 0.026 0.000 1.089 163 L CA -0.643 54.205 54.840 0.013 0.000 0.802 163 L CB 1.305 43.382 42.059 0.030 0.000 1.180 163 L HN 0.671 nan 8.230 nan 0.000 0.454 164 S N -0.771 114.936 115.700 0.013 0.000 2.568 164 S HA 0.003 4.472 4.470 -0.002 0.000 0.282 164 S C 0.563 175.187 174.600 0.039 0.000 1.338 164 S CA -0.685 57.524 58.200 0.015 0.000 1.045 164 S CB 0.790 63.995 63.200 0.008 0.000 0.873 164 S HN 0.591 nan 8.310 nan 0.000 0.516 165 D N 1.706 122.131 120.400 0.041 0.000 2.218 165 D HA -0.114 4.525 4.640 -0.002 0.000 0.204 165 D C 2.224 178.557 176.300 0.055 0.000 0.976 165 D CA 1.697 55.733 54.000 0.060 0.000 0.853 165 D CB -0.440 40.392 40.800 0.053 0.000 0.939 165 D HN 0.764 nan 8.370 nan 0.000 0.481 166 S N 0.800 116.523 115.700 0.037 0.000 2.368 166 S HA -0.154 4.315 4.470 -0.002 0.000 0.224 166 S C 2.180 176.800 174.600 0.032 0.000 1.029 166 S CA 1.547 59.766 58.200 0.032 0.000 0.988 166 S CB -0.435 62.778 63.200 0.021 0.000 0.838 166 S HN 0.267 nan 8.310 nan 0.000 0.462 167 S N 0.587 116.304 115.700 0.028 0.000 2.402 167 S HA -0.094 4.375 4.470 -0.002 0.000 0.229 167 S C 2.120 176.738 174.600 0.030 0.000 1.021 167 S CA 0.746 58.958 58.200 0.020 0.000 0.974 167 S CB -1.335 61.873 63.200 0.014 0.000 0.800 167 S HN 0.680 nan 8.310 nan 0.000 0.484 168 c N 2.150 120.787 118.600 0.061 0.000 2.453 168 c HA 0.096 4.665 4.570 -0.002 0.000 0.277 168 c C 2.709 176.878 174.090 0.132 0.000 1.262 168 c CA 1.045 57.437 56.329 0.105 0.000 1.718 168 c CB -1.155 41.428 42.510 0.121 0.000 2.031 168 c HN 0.640 nan 8.230 nan 0.000 0.480 169 K N 0.468 120.931 120.400 0.105 0.000 2.211 169 K HA -0.070 4.249 4.320 -0.002 0.000 0.203 169 K C 2.131 178.781 176.600 0.082 0.000 1.050 169 K CA 1.631 57.984 56.287 0.111 0.000 0.945 169 K CB -0.161 32.389 32.500 0.083 0.000 0.732 169 K HN 0.444 nan 8.250 nan 0.000 0.451 170 S N 0.723 116.449 115.700 0.043 0.000 2.428 170 S HA -0.040 4.429 4.470 -0.002 0.000 0.230 170 S C 1.982 176.562 174.600 -0.033 0.000 1.014 170 S CA 0.919 59.126 58.200 0.011 0.000 0.957 170 S CB 0.072 63.273 63.200 0.001 0.000 0.784 170 S HN 0.393 nan 8.310 nan 0.000 0.499 171 A N 0.026 122.800 122.820 -0.077 0.000 1.970 171 A HA 0.159 4.478 4.320 -0.002 0.000 0.216 171 A C 0.265 177.591 177.584 -0.431 0.000 1.170 171 A CA 0.715 52.584 52.037 -0.281 0.000 0.645 171 A CB -0.175 18.600 19.000 -0.375 0.000 0.816 171 A HN 0.496 nan 8.150 nan 0.000 0.447 172 Y N -0.428 119.901 120.300 0.048 0.000 2.584 172 Y HA 0.348 4.897 4.550 -0.002 0.000 0.358 172 Y C -2.762 173.198 175.900 0.099 0.000 1.028 172 Y CA -3.331 54.830 58.100 0.101 0.000 1.148 172 Y CB 0.276 38.829 38.460 0.155 0.000 1.126 172 Y HN 0.087 nan 8.280 nan 0.000 0.658 173 P HA 0.028 nan 4.420 nan 0.000 0.261 173 P C 0.974 178.350 177.300 0.126 0.000 1.183 173 P CA 1.451 64.622 63.100 0.118 0.000 0.761 173 P CB 0.645 32.388 31.700 0.072 0.000 0.785 174 G N 3.146 112.008 108.800 0.103 0.000 2.233 174 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.270 174 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.270 174 G C 0.578 175.532 174.900 0.090 0.000 1.011 174 G CA 0.426 45.575 45.100 0.081 0.000 0.762 174 G HN 0.624 nan 8.290 nan 0.000 0.511 175 Q N -1.313 118.579 119.800 0.153 0.000 2.211 175 Q HA 0.324 4.663 4.340 -0.002 0.000 0.242 175 Q C 0.622 176.757 176.000 0.225 0.000 0.825 175 Q CA -0.270 55.630 55.803 0.162 0.000 0.951 175 Q CB 1.146 30.036 28.738 0.253 0.000 1.130 175 Q HN 0.491 nan 8.270 nan 0.000 0.496 176 I N 2.655 123.352 120.570 0.211 0.000 2.315 176 I HA 0.178 4.347 4.170 -0.002 0.000 0.291 176 I C 0.815 177.010 176.117 0.130 0.000 1.006 176 I CA 0.053 61.467 61.300 0.190 0.000 1.265 176 I CB 0.743 38.842 38.000 0.165 0.000 1.387 176 I HN 0.066 nan 8.210 nan 0.000 0.475 177 T N 1.402 116.031 114.554 0.125 0.000 2.910 177 T HA 0.260 4.609 4.350 -0.002 0.000 0.279 177 T C 1.222 175.974 174.700 0.087 0.000 0.989 177 T CA -0.193 61.959 62.100 0.087 0.000 0.968 177 T CB 1.251 70.162 68.868 0.071 0.000 1.135 177 T HN 0.566 nan 8.240 nan 0.000 0.562 178 S N 0.146 115.882 115.700 0.061 0.000 2.547 178 S HA -0.055 4.414 4.470 -0.002 0.000 0.235 178 S C 0.980 175.618 174.600 0.063 0.000 0.980 178 S CA 0.192 58.423 58.200 0.052 0.000 0.941 178 S CB -0.651 62.561 63.200 0.019 0.000 0.763 178 S HN 0.701 nan 8.310 nan 0.000 0.532 179 N N 0.924 119.674 118.700 0.082 0.000 2.276 179 N HA 0.372 5.111 4.740 -0.002 0.000 0.212 179 N C -0.418 175.207 175.510 0.192 0.000 1.127 179 N CA 0.247 53.371 53.050 0.124 0.000 0.834 179 N CB 0.256 38.833 38.487 0.149 0.000 1.014 179 N HN 0.534 nan 8.380 nan 0.000 0.491 180 M N 0.249 119.952 119.600 0.172 0.000 2.550 180 M HA 0.490 4.969 4.480 -0.002 0.000 0.292 180 M C -1.318 175.105 176.300 0.206 0.000 1.221 180 M CA -1.051 54.330 55.300 0.134 0.000 0.873 180 M CB 2.633 35.296 32.600 0.105 0.000 1.727 180 M HN -0.041 nan 8.290 nan 0.000 0.459 181 F N -0.949 119.046 119.950 0.076 0.000 2.631 181 F HA 0.825 5.351 4.527 -0.002 0.000 0.308 181 F C -1.629 174.223 175.800 0.086 0.000 1.097 181 F CA -1.284 56.755 58.000 0.066 0.000 0.952 181 F CB 0.789 39.825 39.000 0.059 0.000 1.307 181 F HN 0.522 nan 8.300 nan 0.000 0.450 182 c N 2.272 121.057 118.600 0.308 0.000 2.366 182 c HA 0.938 5.507 4.570 -0.002 0.000 0.345 182 c C 0.060 174.356 174.090 0.344 0.000 1.209 182 c CA -0.090 56.364 56.329 0.209 0.000 2.050 182 c CB 0.615 43.203 42.510 0.130 0.000 2.359 182 c HN 1.076 nan 8.230 nan 0.000 0.527 183 A N 2.365 125.366 122.820 0.302 0.000 2.530 183 A HA 0.635 4.954 4.320 -0.002 0.000 0.279 183 A C -1.436 176.197 177.584 0.081 0.000 1.109 183 A CA -0.363 51.766 52.037 0.153 0.000 0.763 183 A CB 0.244 19.265 19.000 0.036 0.000 1.257 183 A HN 0.787 nan 8.150 nan 0.000 0.424 184 Y N 2.565 122.897 120.300 0.054 0.000 2.327 184 Y HA 0.312 4.861 4.550 -0.002 0.000 0.336 184 Y C 1.330 177.244 175.900 0.023 0.000 1.035 184 Y CA -0.446 57.675 58.100 0.035 0.000 1.165 184 Y CB 1.167 39.644 38.460 0.029 0.000 1.181 184 Y HN 0.641 nan 8.280 nan 0.000 0.494 185 L N 1.723 123.020 121.223 0.123 0.000 2.275 185 L HA -0.157 4.182 4.340 -0.002 0.000 0.215 185 L C 1.225 178.136 176.870 0.070 0.000 1.119 185 L CA 1.114 55.993 54.840 0.065 0.000 0.790 185 L CB -0.150 41.929 42.059 0.032 0.000 0.919 185 L HN 0.693 nan 8.230 nan 0.000 0.443 186 E N 0.288 120.551 120.200 0.105 0.000 2.358 186 E HA 0.120 4.469 4.350 -0.002 0.000 0.195 186 E C 0.906 177.541 176.600 0.057 0.000 1.010 186 E CA 0.552 56.992 56.400 0.066 0.000 0.856 186 E CB -0.103 29.631 29.700 0.056 0.000 0.795 186 E HN 0.355 nan 8.360 nan 0.000 0.504 187 G N 1.829 110.685 108.800 0.094 0.000 3.445 187 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.680 187 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.680 187 G C -0.894 174.037 174.900 0.051 0.000 0.972 187 G CA -0.346 44.799 45.100 0.076 0.000 0.798 187 G HN 0.142 nan 8.290 nan 0.000 0.461 188 K N 0.542 120.980 120.400 0.063 0.000 7.219 188 K HA -0.028 4.291 4.320 -0.002 0.000 0.683 188 K C -0.312 176.408 176.600 0.200 0.000 2.548 188 K CA 1.610 57.966 56.287 0.115 0.000 1.868 188 K CB -0.112 32.440 32.500 0.087 0.000 1.932 188 K HN 1.201 nan 8.250 nan 0.000 0.297 189 D N -0.098 120.389 120.400 0.146 0.000 2.807 189 D HA 0.244 4.883 4.640 -0.002 0.000 0.279 189 D C -1.020 175.347 176.300 0.112 0.000 1.247 189 D CA 0.213 54.300 54.000 0.145 0.000 0.749 189 D CB 1.088 41.955 40.800 0.113 0.000 1.264 189 D HN 0.356 nan 8.370 nan 0.000 0.421 190 S N -0.338 115.440 115.700 0.129 0.000 2.681 190 S HA 0.795 5.264 4.470 -0.002 0.000 0.270 190 S C 0.093 174.729 174.600 0.060 0.000 1.209 190 S CA -0.435 57.828 58.200 0.104 0.000 0.988 190 S CB 1.472 64.772 63.200 0.167 0.000 1.006 190 S HN 0.768 nan 8.310 nan 0.000 0.558 191 c N -0.597 118.038 118.600 0.057 0.000 3.276 191 c HA 0.450 5.018 4.570 -0.002 0.000 0.370 191 c C -1.273 172.871 174.090 0.090 0.000 1.624 191 c CA -0.614 55.744 56.329 0.048 0.000 1.179 191 c CB 0.682 43.195 42.510 0.006 0.000 1.909 191 c HN 1.030 nan 8.230 nan 0.000 0.434 192 Q N 0.803 120.663 119.800 0.101 0.000 2.263 192 Q HA 0.383 4.722 4.340 -0.002 0.000 0.289 192 Q C 1.024 177.184 176.000 0.266 0.000 1.061 192 Q CA 1.532 57.445 55.803 0.184 0.000 0.927 192 Q CB 0.225 29.082 28.738 0.199 0.000 1.154 192 Q HN 1.381 nan 8.270 nan 0.000 0.378 193 G N 2.688 111.682 108.800 0.324 0.000 2.232 193 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.226 193 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.226 193 G C 0.398 175.533 174.900 0.392 0.000 0.996 193 G CA 0.112 45.472 45.100 0.434 0.000 0.626 193 G HN 0.666 nan 8.290 nan 0.000 0.509 194 D N 1.083 121.639 120.400 0.261 0.000 2.354 194 D HA 0.209 4.848 4.640 -0.002 0.000 0.209 194 D C 1.299 177.709 176.300 0.183 0.000 1.015 194 D CA 0.639 54.765 54.000 0.210 0.000 0.867 194 D CB 0.175 41.058 40.800 0.139 0.000 0.933 194 D HN 0.346 nan 8.370 nan 0.000 0.520 195 S N -0.325 115.489 115.700 0.189 0.000 2.573 195 S HA 0.237 4.705 4.470 -0.002 0.000 0.297 195 S C 1.584 176.215 174.600 0.051 0.000 1.280 195 S CA 0.942 59.238 58.200 0.160 0.000 1.061 195 S CB 0.756 64.115 63.200 0.266 0.000 0.812 195 S HN 0.496 nan 8.310 nan 0.000 0.500 196 G N 2.217 111.031 108.800 0.022 0.000 2.225 196 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.254 196 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.254 196 G C 0.468 175.407 174.900 0.066 0.000 0.988 196 G CA 0.048 45.144 45.100 -0.006 0.000 0.625 196 G HN 1.154 nan 8.290 nan 0.000 0.527 197 G N 0.930 109.794 108.800 0.107 0.000 2.667 197 G HA2 0.537 4.496 3.960 -0.002 0.000 0.250 197 G HA3 0.537 4.496 3.960 -0.002 0.000 0.250 197 G C -1.708 173.276 174.900 0.140 0.000 1.212 197 G CA -0.022 45.155 45.100 0.128 0.000 0.874 197 G HN 0.405 nan 8.290 nan 0.000 0.561 198 P HA 0.357 nan 4.420 nan 0.000 0.284 198 P C -0.903 176.458 177.300 0.103 0.000 1.258 198 P CA -0.458 62.728 63.100 0.143 0.000 0.824 198 P CB 1.970 33.809 31.700 0.231 0.000 1.038 199 V N 3.060 123.010 119.914 0.060 0.000 2.419 199 V HA 0.194 4.313 4.120 -0.002 0.000 0.287 199 V C 0.112 176.210 176.094 0.007 0.000 1.017 199 V CA -0.636 61.661 62.300 -0.004 0.000 0.844 199 V CB 1.802 33.585 31.823 -0.068 0.000 1.011 199 V HN 0.269 nan 8.190 nan 0.000 0.429 200 V N 4.022 123.935 119.914 -0.001 0.000 2.398 200 V HA 0.518 4.637 4.120 -0.002 0.000 0.286 200 V C -0.191 175.886 176.094 -0.028 0.000 1.026 200 V CA -0.313 61.961 62.300 -0.043 0.000 0.868 200 V CB 1.686 33.467 31.823 -0.071 0.000 0.982 200 V HN 0.973 nan 8.190 nan 0.000 0.443 201 c N 2.559 121.130 118.600 -0.049 0.000 2.431 201 c HA 0.565 5.134 4.570 -0.002 0.000 0.321 201 c C 0.877 174.939 174.090 -0.047 0.000 1.202 201 c CA -0.821 55.478 56.329 -0.049 0.000 1.398 201 c CB 0.608 43.069 42.510 -0.081 0.000 2.047 201 c HN 1.004 nan 8.230 nan 0.000 0.465 202 S N 1.136 116.818 115.700 -0.031 0.000 3.641 202 S HA -0.121 4.348 4.470 -0.002 0.000 0.346 202 S C 1.227 175.811 174.600 -0.026 0.000 1.074 202 S CA 1.718 59.903 58.200 -0.026 0.000 1.026 202 S CB -1.499 61.680 63.200 -0.034 0.000 0.908 202 S HN 2.526 nan 8.310 nan 0.000 0.479 203 G N -0.718 108.067 108.800 -0.025 0.000 2.148 203 G HA2 -0.329 3.629 3.960 -0.002 0.000 0.254 203 G HA3 -0.329 3.629 3.960 -0.002 0.000 0.254 203 G C -0.003 174.853 174.900 -0.073 0.000 0.981 203 G CA 0.949 46.028 45.100 -0.034 0.000 0.670 203 G HN 0.580 nan 8.290 nan 0.000 0.528 210 Q N 2.495 122.316 119.800 0.034 0.000 2.378 210 Q HA 0.521 4.859 4.340 -0.002 0.000 0.229 210 Q C 0.549 176.722 176.000 0.288 0.000 0.882 210 Q CA 0.793 56.646 55.803 0.084 0.000 0.936 210 Q CB 1.937 30.651 28.738 -0.040 0.000 1.092 210 Q HN 0.781 nan 8.270 nan 0.000 0.535 211 G N 0.140 109.108 108.800 0.280 0.000 2.695 211 G HA2 0.681 4.640 3.960 -0.002 0.000 0.290 211 G HA3 0.681 4.640 3.960 -0.002 0.000 0.290 211 G C -1.411 173.601 174.900 0.188 0.000 1.410 211 G CA -0.562 44.733 45.100 0.325 0.000 0.844 211 G HN 0.012 nan 8.290 nan 0.000 0.478 212 I N 0.578 121.259 120.570 0.184 0.000 2.533 212 I HA 0.255 4.424 4.170 -0.002 0.000 0.290 212 I C -0.076 176.179 176.117 0.230 0.000 1.056 212 I CA -1.082 60.319 61.300 0.169 0.000 1.057 212 I CB 2.427 40.490 38.000 0.104 0.000 1.240 212 I HN 0.153 nan 8.210 nan 0.000 0.423 213 V N 5.112 125.179 119.914 0.255 0.000 2.458 213 V HA -0.034 4.085 4.120 -0.002 0.000 0.287 213 V C 0.859 176.995 176.094 0.071 0.000 1.009 213 V CA 0.778 63.182 62.300 0.175 0.000 1.091 213 V CB 0.663 32.600 31.823 0.191 0.000 0.960 213 V HN 0.974 nan 8.190 nan 0.000 0.476 214 S N 5.277 120.921 115.700 -0.094 0.000 3.142 214 S HA 0.339 4.808 4.470 -0.002 0.000 0.223 214 S C 0.131 174.834 174.600 0.172 0.000 0.939 214 S CA 0.078 58.360 58.200 0.137 0.000 0.826 214 S CB 0.486 63.770 63.200 0.140 0.000 0.823 214 S HN 0.876 nan 8.310 nan 0.000 0.612 215 W N -0.099 121.037 121.300 -0.273 0.000 2.962 215 W HA 0.641 5.299 4.660 -0.002 0.000 0.405 215 W C -0.422 175.920 176.519 -0.295 0.000 1.121 215 W CA -0.403 56.784 57.345 -0.262 0.000 1.164 215 W CB 0.296 29.598 29.460 -0.263 0.000 1.489 215 W HN 0.671 nan 8.180 nan 0.000 0.599 216 G N 0.221 109.064 108.800 0.072 0.000 2.328 216 G HA2 0.380 4.339 3.960 -0.002 0.000 0.299 216 G HA3 0.380 4.339 3.960 -0.002 0.000 0.299 216 G C -1.951 173.079 174.900 0.216 0.000 1.435 216 G CA -0.178 44.866 45.100 -0.094 0.000 0.865 216 G HN 0.669 nan 8.290 nan 0.000 0.601 220 c N 0.993 119.626 118.600 0.054 0.000 3.370 220 c HA 0.787 5.356 4.570 -0.002 0.000 0.190 220 c C -0.492 173.625 174.090 0.045 0.000 1.647 220 c CA -0.620 55.736 56.329 0.046 0.000 1.277 220 c CB -0.838 41.691 42.510 0.031 0.000 2.037 220 c HN 0.594 nan 8.230 nan 0.000 0.537 221 Q N 0.440 120.268 119.800 0.047 0.000 2.852 221 Q HA 0.138 4.476 4.340 -0.002 0.000 0.250 221 Q C -1.044 174.971 176.000 0.025 0.000 0.988 221 Q CA -0.555 55.268 55.803 0.033 0.000 0.905 221 Q CB 0.960 29.718 28.738 0.034 0.000 1.896 221 Q HN 0.383 nan 8.270 nan 0.000 0.464 222 K N 2.070 122.479 120.400 0.015 0.000 2.489 222 K HA 0.090 4.409 4.320 -0.002 0.000 0.278 222 K C 0.319 176.908 176.600 -0.019 0.000 1.000 222 K CA 0.873 57.164 56.287 0.007 0.000 1.012 222 K CB 0.100 32.602 32.500 0.004 0.000 0.903 222 K HN 0.594 nan 8.250 nan 0.000 0.485 223 N N 2.495 121.179 118.700 -0.026 0.000 2.708 223 N HA -0.188 4.551 4.740 -0.002 0.000 0.251 223 N C -1.136 174.278 175.510 -0.161 0.000 1.123 223 N CA 0.939 53.944 53.050 -0.075 0.000 0.739 223 N CB -0.416 38.024 38.487 -0.078 0.000 1.113 223 N HN 0.573 nan 8.380 nan 0.000 0.561 224 K N -0.006 120.329 120.400 -0.109 0.000 2.842 224 K HA 0.293 4.611 4.320 -0.002 0.000 0.176 224 K C -2.324 174.292 176.600 0.028 0.000 1.080 224 K CA -1.105 55.098 56.287 -0.139 0.000 0.954 224 K CB 1.969 34.448 32.500 -0.035 0.000 1.203 224 K HN 0.148 nan 8.250 nan 0.000 0.611 225 P HA 0.062 nan 4.420 nan 0.000 0.273 225 P C 0.414 177.756 177.300 0.071 0.000 1.250 225 P CA -0.158 62.992 63.100 0.083 0.000 0.793 225 P CB 0.840 32.581 31.700 0.069 0.000 1.011 226 G N -0.294 108.514 108.800 0.013 0.000 2.483 226 G HA2 0.410 4.369 3.960 -0.002 0.000 0.248 226 G HA3 0.410 4.369 3.960 -0.002 0.000 0.248 226 G C -0.564 174.023 174.900 -0.521 0.000 1.248 226 G CA -0.390 44.553 45.100 -0.261 0.000 0.838 226 G HN 0.340 nan 8.290 nan 0.000 0.566 227 V N 1.957 121.255 119.914 -1.026 0.000 2.435 227 V HA 0.466 4.585 4.120 -0.002 0.000 0.290 227 V C -0.894 174.488 176.094 -1.188 0.000 1.030 227 V CA -0.576 61.064 62.300 -1.101 0.000 0.881 227 V CB 0.906 31.618 31.823 -1.853 0.000 0.983 227 V HN 0.642 nan 8.190 nan 0.000 0.445 228 Y N 0.755 120.647 120.300 -0.680 0.000 2.499 228 Y HA 0.485 5.034 4.550 -0.002 0.000 0.347 228 Y C 0.766 176.359 175.900 -0.511 0.000 0.987 228 Y CA -0.894 56.810 58.100 -0.660 0.000 1.044 228 Y CB 1.875 39.701 38.460 -1.056 0.000 1.245 228 Y HN 0.519 nan 8.280 nan 0.000 0.461 229 T N 2.417 116.934 114.554 -0.062 0.000 2.834 229 T HA 0.076 4.425 4.350 -0.002 0.000 0.298 229 T C 0.002 174.829 174.700 0.212 0.000 0.966 229 T CA -0.540 61.611 62.100 0.085 0.000 1.141 229 T CB 0.164 69.082 68.868 0.083 0.000 0.905 229 T HN 0.375 nan 8.240 nan 0.000 0.535 230 K N 4.007 124.621 120.400 0.356 0.000 2.171 230 K HA 0.192 4.511 4.320 -0.002 0.000 0.274 230 K C 1.109 177.964 176.600 0.425 0.000 1.110 230 K CA -0.324 56.252 56.287 0.482 0.000 0.952 230 K CB -0.161 32.574 32.500 0.393 0.000 1.309 230 K HN 0.394 nan 8.250 nan 0.000 0.414 231 V N 3.237 123.390 119.914 0.398 0.000 2.380 231 V HA -0.383 3.736 4.120 -0.002 0.000 0.251 231 V C 2.373 178.633 176.094 0.277 0.000 1.063 231 V CA 2.009 64.533 62.300 0.373 0.000 1.055 231 V CB -1.074 30.895 31.823 0.244 0.000 0.657 231 V HN 1.007 nan 8.190 nan 0.000 0.455 232 c N 0.528 119.222 118.600 0.157 0.000 2.409 232 c HA -0.117 4.452 4.570 -0.002 0.000 0.284 232 c C 2.255 176.355 174.090 0.017 0.000 1.354 232 c CA 0.817 57.189 56.329 0.071 0.000 1.787 232 c CB -1.720 40.804 42.510 0.022 0.000 1.900 232 c HN 0.584 nan 8.230 nan 0.000 0.520 233 N N 0.005 118.664 118.700 -0.068 0.000 2.494 233 N HA 0.049 4.788 4.740 -0.002 0.000 0.182 233 N C 0.663 175.917 175.510 -0.426 0.000 1.076 233 N CA 0.945 53.812 53.050 -0.304 0.000 0.908 233 N CB -0.354 37.814 38.487 -0.531 0.000 0.967 233 N HN 0.770 nan 8.380 nan 0.000 0.449 234 Y N -1.131 119.252 120.300 0.138 0.000 2.531 234 Y HA 0.261 4.810 4.550 -0.001 0.000 0.249 234 Y C 1.776 177.824 175.900 0.247 0.000 1.168 234 Y CA -0.313 57.931 58.100 0.240 0.000 1.226 234 Y CB 0.137 38.775 38.460 0.297 0.000 1.177 234 Y HN -0.207 nan 8.280 nan 0.000 0.527 235 V N -0.817 119.236 119.914 0.231 0.000 2.332 235 V HA -0.306 3.813 4.120 -0.002 0.000 0.248 235 V C 2.139 178.302 176.094 0.115 0.000 1.055 235 V CA 2.438 64.825 62.300 0.145 0.000 1.038 235 V CB -0.689 31.179 31.823 0.076 0.000 0.651 235 V HN 0.364 nan 8.190 nan 0.000 0.450 236 S N -1.431 114.345 115.700 0.127 0.000 2.356 236 S HA -0.245 4.224 4.470 -0.002 0.000 0.223 236 S C 1.510 176.190 174.600 0.134 0.000 1.032 236 S CA 1.802 60.062 58.200 0.100 0.000 1.005 236 S CB -0.465 62.793 63.200 0.096 0.000 0.867 236 S HN 0.800 nan 8.310 nan 0.000 0.449 237 W N 2.354 123.692 121.300 0.062 0.000 2.358 237 W HA -0.047 4.612 4.660 -0.002 0.000 0.303 237 W C 1.656 178.175 176.519 0.000 0.000 1.208 237 W CA 0.948 58.327 57.345 0.057 0.000 1.274 237 W CB -0.539 29.023 29.460 0.169 0.000 1.138 237 W HN 0.191 nan 8.180 nan 0.000 0.515 238 I N 0.863 121.377 120.570 -0.094 0.000 2.142 238 I HA -0.357 3.812 4.170 -0.002 0.000 0.240 238 I C 2.475 178.338 176.117 -0.424 0.000 1.078 238 I CA 1.832 62.891 61.300 -0.403 0.000 1.343 238 I CB -0.675 37.262 38.000 -0.105 0.000 1.046 238 I HN -0.064 nan 8.210 nan 0.000 0.405 239 K N 0.616 120.879 120.400 -0.228 0.000 2.032 239 K HA -0.255 4.064 4.320 -0.002 0.000 0.209 239 K C 2.165 178.617 176.600 -0.247 0.000 1.048 239 K CA 1.934 58.093 56.287 -0.214 0.000 0.927 239 K CB -0.268 32.167 32.500 -0.108 0.000 0.712 239 K HN 0.529 nan 8.250 nan 0.000 0.441 240 Q N 0.078 119.749 119.800 -0.214 0.000 2.119 240 Q HA -0.082 4.257 4.340 -0.002 0.000 0.201 240 Q C 1.646 177.478 176.000 -0.281 0.000 0.972 240 Q CA 1.637 57.328 55.803 -0.188 0.000 0.847 240 Q CB -0.392 28.285 28.738 -0.101 0.000 0.903 240 Q HN 0.039 nan 8.270 nan 0.000 0.433 241 T N 1.723 115.993 114.554 -0.473 0.000 2.777 241 T HA -0.018 4.330 4.350 -0.002 0.000 0.266 241 T C 1.847 176.202 174.700 -0.576 0.000 1.040 241 T CA 1.217 62.985 62.100 -0.554 0.000 1.141 241 T CB -0.152 68.163 68.868 -0.922 0.000 0.868 241 T HN 0.249 nan 8.240 nan 0.000 0.444 242 I N 1.303 121.415 120.570 -0.763 0.000 2.361 242 I HA -0.137 4.032 4.170 -0.002 0.000 0.251 242 I C 2.748 178.644 176.117 -0.369 0.000 1.133 242 I CA 0.898 61.653 61.300 -0.909 0.000 1.413 242 I CB -0.351 37.073 38.000 -0.960 0.000 1.073 242 I HN 0.186 nan 8.210 nan 0.000 0.424 243 A N -0.628 122.035 122.820 -0.262 0.000 2.119 243 A HA -0.055 4.264 4.320 -0.002 0.000 0.217 243 A C 2.123 179.667 177.584 -0.068 0.000 1.153 243 A CA 1.362 53.324 52.037 -0.125 0.000 0.692 243 A CB -0.196 18.738 19.000 -0.110 0.000 0.799 243 A HN 0.364 nan 8.150 nan 0.000 0.458 244 S N -0.265 115.387 115.700 -0.080 0.000 2.629 244 S HA 0.228 4.697 4.470 -0.002 0.000 0.236 244 S C 0.219 174.835 174.600 0.026 0.000 1.010 244 S CA -0.611 57.574 58.200 -0.025 0.000 0.981 244 S CB 0.055 63.232 63.200 -0.038 0.000 0.919 244 S HN 0.564 nan 8.310 nan 0.000 0.514 245 N N 0.000 118.749 118.700 0.082 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 245 N CA 0.000 53.176 53.050 0.210 0.000 0.885 245 N CB 0.000 38.665 38.487 0.297 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667