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 3d65_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 0.000 176.115 176.117 -0.003 0.000 1.063 16 I CA 0.000 61.303 61.300 0.005 0.000 1.566 16 I CB 0.000 37.966 38.000 -0.056 0.000 1.214 17 V N 4.156 124.077 119.914 0.012 0.000 2.435 17 V HA 0.722 4.842 4.120 -0.001 0.000 0.290 17 V C 1.106 177.201 176.094 0.000 0.000 1.030 17 V CA 0.561 62.862 62.300 0.002 0.000 0.881 17 V CB 1.339 33.169 31.823 0.010 0.000 0.983 17 V HN 1.150 nan 8.190 nan 0.000 0.445 18 G N 3.551 112.345 108.800 -0.010 0.000 2.148 18 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.254 18 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.254 18 G C 0.520 175.424 174.900 0.007 0.000 0.981 18 G CA 0.208 45.297 45.100 -0.019 0.000 0.670 18 G HN 1.281 nan 8.290 nan 0.000 0.528 19 G N -0.609 108.198 108.800 0.011 0.000 2.509 19 G HA2 0.795 4.755 3.960 -0.001 0.000 0.269 19 G HA3 0.795 4.755 3.960 -0.001 0.000 0.269 19 G C -0.231 174.735 174.900 0.111 0.000 1.416 19 G CA -0.328 44.791 45.100 0.031 0.000 1.052 19 G HN 1.353 nan 8.290 nan 0.000 0.542 20 Y N -3.456 116.822 120.300 -0.037 0.000 2.581 20 Y HA 0.644 5.194 4.550 -0.001 0.000 0.345 20 Y C -0.080 175.793 175.900 -0.045 0.000 1.036 20 Y CA -1.344 56.736 58.100 -0.035 0.000 1.042 20 Y CB 0.613 39.056 38.460 -0.029 0.000 1.289 20 Y HN 0.416 nan 8.280 nan 0.000 0.471 21 T N 1.777 116.370 114.554 0.064 0.000 2.793 21 T HA 0.014 4.363 4.350 -0.001 0.000 0.289 21 T C 0.877 175.586 174.700 0.015 0.000 0.956 21 T CA -0.084 62.009 62.100 -0.011 0.000 1.177 21 T CB 0.079 68.970 68.868 0.038 0.000 0.897 21 T HN 0.915 nan 8.240 nan 0.000 0.533 22 c N 2.744 121.251 118.600 -0.155 0.000 2.429 22 c HA 0.298 4.868 4.570 -0.001 0.000 0.277 22 c C 1.737 175.841 174.090 0.022 0.000 1.262 22 c CA 0.449 56.711 56.329 -0.112 0.000 1.733 22 c CB -1.703 40.678 42.510 -0.214 0.000 2.010 22 c HN 1.278 nan 8.230 nan 0.000 0.483 23 G N -0.500 108.302 108.800 0.004 0.000 2.907 23 G HA2 0.382 4.341 3.960 -0.001 0.000 0.686 23 G HA3 0.382 4.341 3.960 -0.001 0.000 0.686 23 G C -0.412 174.489 174.900 0.002 0.000 1.115 23 G CA -0.475 44.636 45.100 0.019 0.000 0.760 23 G HN 1.119 nan 8.290 nan 0.000 0.620 24 A N 2.381 125.212 122.820 0.018 0.000 2.566 24 A HA 0.486 4.805 4.320 -0.001 0.000 0.245 24 A C 1.541 179.132 177.584 0.013 0.000 1.056 24 A CA 1.144 53.196 52.037 0.025 0.000 0.757 24 A CB -0.180 18.841 19.000 0.036 0.000 0.979 24 A HN 2.038 nan 8.150 nan 0.000 0.508 25 N N 0.877 119.581 118.700 0.008 0.000 2.753 25 N HA -0.217 4.523 4.740 -0.001 0.000 0.251 25 N C 0.977 176.469 175.510 -0.031 0.000 1.097 25 N CA 1.691 54.737 53.050 -0.006 0.000 0.786 25 N CB -1.885 36.611 38.487 0.015 0.000 1.137 25 N HN 1.085 nan 8.380 nan 0.000 0.566 26 T N -3.436 111.092 114.554 -0.044 0.000 3.072 26 T HA 0.136 4.486 4.350 -0.001 0.000 0.266 26 T C 0.926 175.569 174.700 -0.096 0.000 1.127 26 T CA 0.759 62.836 62.100 -0.039 0.000 1.107 26 T CB 0.243 69.104 68.868 -0.012 0.000 0.910 26 T HN 0.065 nan 8.240 nan 0.000 0.513 27 V N 3.564 123.354 119.914 -0.206 0.000 2.326 27 V HA 0.296 4.415 4.120 -0.001 0.000 0.254 27 V C -1.694 174.070 176.094 -0.550 0.000 1.022 27 V CA -1.563 60.459 62.300 -0.464 0.000 1.074 27 V CB 1.062 32.583 31.823 -0.503 0.000 1.305 27 V HN 0.233 nan 8.190 nan 0.000 0.506 28 P HA -0.095 nan 4.420 nan 0.000 0.237 28 P C 0.922 178.185 177.300 -0.063 0.000 1.178 28 P CA 0.852 63.880 63.100 -0.121 0.000 0.766 28 P CB 0.041 31.742 31.700 0.002 0.000 0.876 29 Y N -1.418 118.910 120.300 0.047 0.000 2.482 29 Y HA 0.362 4.911 4.550 -0.001 0.000 0.270 29 Y C 1.160 177.099 175.900 0.065 0.000 1.152 29 Y CA -1.028 57.105 58.100 0.055 0.000 1.292 29 Y CB -1.267 37.220 38.460 0.046 0.000 1.070 29 Y HN -0.162 nan 8.280 nan 0.000 0.528 30 Q N 2.871 122.527 119.800 -0.240 0.000 2.297 30 Q HA 0.390 4.730 4.340 -0.001 0.000 0.267 30 Q C -0.402 175.682 176.000 0.139 0.000 1.006 30 Q CA -0.388 55.385 55.803 -0.051 0.000 0.896 30 Q CB 1.096 29.695 28.738 -0.231 0.000 1.186 30 Q HN 0.361 nan 8.270 nan 0.000 0.392 31 V N 1.039 121.076 119.914 0.204 0.000 3.019 31 V HA 0.802 4.922 4.120 -0.001 0.000 0.317 31 V C -0.513 175.760 176.094 0.298 0.000 1.094 31 V CA -0.810 61.616 62.300 0.209 0.000 1.000 31 V CB 1.993 33.880 31.823 0.107 0.000 1.060 31 V HN 0.724 nan 8.190 nan 0.000 0.443 32 S N 2.573 118.339 115.700 0.110 0.000 2.437 32 S HA 0.696 5.165 4.470 -0.001 0.000 0.305 32 S C -0.608 173.880 174.600 -0.187 0.000 1.109 32 S CA -0.728 57.463 58.200 -0.015 0.000 1.099 32 S CB 0.322 63.308 63.200 -0.358 0.000 1.004 32 S HN 0.740 nan 8.310 nan 0.000 0.475 33 L N 5.186 126.177 121.223 -0.387 0.000 2.312 33 L HA 0.566 4.905 4.340 -0.001 0.000 0.281 33 L C 0.626 177.124 176.870 -0.620 0.000 1.070 33 L CA -0.699 53.807 54.840 -0.557 0.000 0.805 33 L CB 0.997 42.547 42.059 -0.849 0.000 1.174 33 L HN 0.661 nan 8.230 nan 0.000 0.434 38 G N 0.862 109.469 108.800 -0.321 0.000 2.612 38 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.200 38 G HA3 -0.020 3.940 3.960 -0.001 0.000 0.200 38 G C -0.302 174.562 174.900 -0.061 0.000 1.053 38 G CA 0.401 45.391 45.100 -0.183 0.000 0.707 38 G HN 1.481 nan 8.290 nan 0.000 0.497 39 Y N -0.787 119.487 120.300 -0.043 0.000 2.644 39 Y HA 0.806 5.356 4.550 -0.001 0.000 0.338 39 Y C -0.099 175.796 175.900 -0.007 0.000 1.119 39 Y CA -1.337 56.735 58.100 -0.046 0.000 1.060 39 Y CB 0.322 38.752 38.460 -0.050 0.000 1.294 39 Y HN 0.395 nan 8.280 nan 0.000 0.472 40 H N 1.602 120.698 119.070 0.043 0.000 2.964 40 H HA 0.172 4.728 4.556 -0.001 0.000 0.328 40 H C -0.139 175.305 175.328 0.193 0.000 1.030 40 H CA 0.413 56.423 56.048 -0.064 0.000 1.445 40 H CB 0.463 30.104 29.762 -0.200 0.000 1.449 40 H HN 0.693 nan 8.280 nan 0.000 0.581 41 F N 1.094 120.669 119.950 -0.626 0.000 2.834 41 F HA 0.431 4.957 4.527 -0.001 0.000 0.332 41 F C -0.534 175.049 175.800 -0.362 0.000 1.056 41 F CA -0.711 57.102 58.000 -0.312 0.000 1.178 41 F CB 0.104 39.026 39.000 -0.131 0.000 1.037 41 F HN 0.461 nan 8.300 nan 0.000 0.580 42 c N 0.887 118.756 118.600 -1.218 0.000 3.239 42 c HA 0.762 5.331 4.570 -0.001 0.000 0.329 42 c C 0.662 174.491 174.090 -0.435 0.000 1.252 42 c CA -0.585 55.348 56.329 -0.660 0.000 1.323 42 c CB 1.107 43.220 42.510 -0.661 0.000 1.663 42 c HN 0.709 nan 8.230 nan 0.000 0.487 43 G N 0.288 109.063 108.800 -0.041 0.000 2.557 43 G HA2 0.811 4.770 3.960 -0.001 0.000 0.302 43 G HA3 0.811 4.770 3.960 -0.001 0.000 0.302 43 G C -0.210 174.696 174.900 0.011 0.000 1.311 43 G CA 0.213 45.374 45.100 0.103 0.000 1.030 43 G HN 1.390 nan 8.290 nan 0.000 0.509 44 G N -1.881 106.968 108.800 0.081 0.000 2.559 44 G HA2 0.520 4.479 3.960 -0.001 0.000 0.291 44 G HA3 0.520 4.479 3.960 -0.001 0.000 0.291 44 G C -1.359 173.626 174.900 0.141 0.000 1.424 44 G CA -0.324 44.824 45.100 0.079 0.000 0.786 44 G HN 0.833 nan 8.290 nan 0.000 0.485 45 S N -0.530 115.262 115.700 0.153 0.000 2.502 45 S HA 0.512 4.982 4.470 -0.001 0.000 0.304 45 S C -0.742 173.967 174.600 0.180 0.000 1.097 45 S CA -0.504 57.824 58.200 0.214 0.000 1.045 45 S CB 1.702 65.013 63.200 0.184 0.000 1.019 45 S HN 0.686 nan 8.310 nan 0.000 0.481 46 L N 4.828 126.175 121.223 0.206 0.000 2.369 46 L HA 0.409 4.748 4.340 -0.001 0.000 0.279 46 L C 0.585 177.546 176.870 0.151 0.000 1.108 46 L CA 0.256 55.198 54.840 0.171 0.000 0.852 46 L CB 0.030 42.190 42.059 0.169 0.000 1.169 46 L HN 0.812 nan 8.230 nan 0.000 0.452 47 I N 1.836 122.490 120.570 0.139 0.000 4.070 47 I HA 0.336 4.506 4.170 -0.001 0.000 0.328 47 I C 0.312 176.489 176.117 0.100 0.000 1.298 47 I CA -0.138 61.222 61.300 0.099 0.000 1.173 47 I CB -0.264 37.783 38.000 0.078 0.000 1.051 47 I HN 0.706 nan 8.210 nan 0.000 0.409 48 N N 0.246 119.030 118.700 0.141 0.000 3.339 48 N HA 0.032 4.772 4.740 -0.001 0.000 0.275 48 N C 0.225 175.817 175.510 0.137 0.000 1.514 48 N CA 0.094 53.222 53.050 0.129 0.000 0.879 48 N CB 0.737 39.302 38.487 0.129 0.000 1.557 48 N HN -0.052 nan 8.380 nan 0.000 0.524 49 S N -1.038 114.729 115.700 0.111 0.000 2.442 49 S HA -0.219 4.251 4.470 -0.001 0.000 0.236 49 S C 1.056 175.691 174.600 0.059 0.000 1.007 49 S CA 1.504 59.752 58.200 0.079 0.000 0.965 49 S CB -0.655 62.580 63.200 0.058 0.000 0.773 49 S HN 0.691 nan 8.310 nan 0.000 0.504 50 Q N -1.826 118.026 119.800 0.087 0.000 2.139 50 Q HA 0.373 4.712 4.340 -0.001 0.000 0.219 50 Q C -1.009 174.859 176.000 -0.220 0.000 0.805 50 Q CA -0.594 55.165 55.803 -0.073 0.000 1.024 50 Q CB 0.019 28.669 28.738 -0.145 0.000 1.163 50 Q HN 0.633 nan 8.270 nan 0.000 0.485 51 W N 0.614 121.920 121.300 0.010 0.000 3.022 51 W HA 0.612 5.272 4.660 -0.001 0.000 0.335 51 W C -1.182 175.350 176.519 0.022 0.000 1.133 51 W CA -0.691 56.658 57.345 0.006 0.000 1.219 51 W CB 2.186 31.639 29.460 -0.012 0.000 1.409 51 W HN -0.242 nan 8.180 nan 0.000 0.507 52 V N 3.250 123.337 119.914 0.288 0.000 2.709 52 V HA 0.494 4.613 4.120 -0.001 0.000 0.308 52 V C -0.709 175.505 176.094 0.201 0.000 1.062 52 V CA -1.085 61.328 62.300 0.188 0.000 0.901 52 V CB 1.907 33.794 31.823 0.106 0.000 1.003 52 V HN 0.278 nan 8.190 nan 0.000 0.425 53 V N 3.624 123.635 119.914 0.162 0.000 2.439 53 V HA 0.714 4.833 4.120 -0.001 0.000 0.282 53 V C 0.268 176.426 176.094 0.108 0.000 1.039 53 V CA 0.285 62.674 62.300 0.147 0.000 0.913 53 V CB 1.551 33.453 31.823 0.133 0.000 0.983 53 V HN 0.966 nan 8.190 nan 0.000 0.460 54 S N 2.733 118.485 115.700 0.086 0.000 2.903 54 S HA 0.877 5.346 4.470 -0.001 0.000 0.314 54 S C -0.549 174.042 174.600 -0.015 0.000 1.177 54 S CA 0.070 58.286 58.200 0.026 0.000 0.859 54 S CB 1.705 64.901 63.200 -0.006 0.000 1.265 54 S HN 1.057 nan 8.310 nan 0.000 0.584 55 A N 0.545 123.307 122.820 -0.096 0.000 2.310 55 A HA 0.745 5.065 4.320 -0.001 0.000 0.299 55 A C 1.151 178.599 177.584 -0.227 0.000 1.147 55 A CA 0.170 52.104 52.037 -0.172 0.000 0.818 55 A CB 0.427 19.240 19.000 -0.312 0.000 1.096 55 A HN 1.267 nan 8.150 nan 0.000 0.495 56 A N 1.082 123.712 122.820 -0.317 0.000 1.940 56 A HA -0.177 4.142 4.320 -0.001 0.000 0.219 56 A C 1.762 179.077 177.584 -0.448 0.000 1.176 56 A CA 1.837 53.551 52.037 -0.538 0.000 0.631 56 A CB -1.038 17.224 19.000 -1.230 0.000 0.814 56 A HN 1.104 nan 8.150 nan 0.000 0.446 57 H N -1.950 116.940 119.070 -0.300 0.000 2.561 57 H HA -0.020 4.536 4.556 -0.001 0.000 0.278 57 H C 1.265 176.648 175.328 0.091 0.000 1.014 57 H CA 1.224 57.269 56.048 -0.004 0.000 1.211 57 H CB -0.649 29.185 29.762 0.120 0.000 1.365 57 H HN 0.409 nan 8.280 nan 0.000 0.594 58 c N 0.900 119.382 118.600 -0.197 0.000 2.626 58 c HA 0.072 4.642 4.570 -0.001 0.000 0.266 58 c C 0.880 175.076 174.090 0.177 0.000 1.317 58 c CA -0.669 55.685 56.329 0.043 0.000 1.716 58 c CB -2.227 40.265 42.510 -0.031 0.000 1.819 58 c HN 0.567 nan 8.230 nan 0.000 0.578 59 Y N 3.242 123.550 120.300 0.013 0.000 2.717 59 Y HA 0.202 4.751 4.550 -0.001 0.000 0.330 59 Y C 0.381 176.279 175.900 -0.004 0.000 1.217 59 Y CA 1.016 59.128 58.100 0.020 0.000 1.506 59 Y CB 0.062 38.522 38.460 -0.000 0.000 1.268 59 Y HN 0.260 nan 8.280 nan 0.000 0.561 60 K N 3.872 123.725 120.400 -0.911 0.000 2.508 60 K HA 0.360 4.679 4.320 -0.001 0.000 0.260 60 K C -0.948 175.050 176.600 -1.003 0.000 0.949 60 K CA -0.982 54.810 56.287 -0.825 0.000 0.834 60 K CB 1.886 34.032 32.500 -0.590 0.000 1.365 60 K HN 0.685 nan 8.250 nan 0.000 0.437 61 S N -0.431 114.910 115.700 -0.598 0.000 2.580 61 S HA 0.428 4.897 4.470 -0.001 0.000 0.274 61 S C 0.963 175.417 174.600 -0.244 0.000 1.329 61 S CA 0.232 58.242 58.200 -0.317 0.000 1.036 61 S CB 0.944 64.079 63.200 -0.109 0.000 0.919 61 S HN 0.967 nan 8.310 nan 0.000 0.515 62 G N 1.327 110.028 108.800 -0.165 0.000 2.160 62 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.244 62 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.244 62 G C -0.035 174.787 174.900 -0.130 0.000 1.022 62 G CA -0.003 45.019 45.100 -0.129 0.000 0.741 62 G HN 0.814 nan 8.290 nan 0.000 0.508 63 I N 0.304 120.800 120.570 -0.124 0.000 2.692 63 I HA 0.156 4.325 4.170 -0.001 0.000 0.284 63 I C 0.902 176.974 176.117 -0.074 0.000 1.159 63 I CA 0.414 61.677 61.300 -0.062 0.000 1.423 63 I CB 1.035 39.025 38.000 -0.016 0.000 1.380 63 I HN 0.300 nan 8.210 nan 0.000 0.580 64 Q N 5.662 125.409 119.800 -0.088 0.000 2.322 64 Q HA 0.432 4.771 4.340 -0.001 0.000 0.265 64 Q C -1.436 174.478 176.000 -0.143 0.000 0.985 64 Q CA -0.740 54.996 55.803 -0.111 0.000 0.849 64 Q CB 1.801 30.453 28.738 -0.143 0.000 1.274 64 Q HN 0.486 nan 8.270 nan 0.000 0.449 65 V N 4.869 124.720 119.914 -0.103 0.000 2.465 65 V HA 0.391 4.511 4.120 -0.001 0.000 0.279 65 V C -0.091 175.952 176.094 -0.084 0.000 1.045 65 V CA -0.348 61.894 62.300 -0.097 0.000 0.938 65 V CB 1.203 32.998 31.823 -0.048 0.000 0.986 65 V HN 0.731 nan 8.190 nan 0.000 0.467 66 R N 4.926 125.351 120.500 -0.125 0.000 2.320 66 R HA 0.608 4.947 4.340 -0.001 0.000 0.319 66 R C -1.219 175.110 176.300 0.048 0.000 0.969 66 R CA -0.559 55.495 56.100 -0.077 0.000 0.857 66 R CB 1.095 31.153 30.300 -0.402 0.000 1.160 66 R HN 0.502 nan 8.270 nan 0.000 0.491 70 E N 0.580 120.885 120.200 0.175 0.000 2.373 70 E HA 0.306 4.656 4.350 -0.001 0.000 0.267 70 E C 0.228 177.018 176.600 0.317 0.000 1.032 70 E CA 0.107 56.624 56.400 0.195 0.000 0.889 70 E CB 2.351 32.073 29.700 0.036 0.000 0.984 70 E HN 0.262 nan 8.360 nan 0.000 0.425 71 D N 1.054 121.605 120.400 0.252 0.000 3.203 71 D HA -0.073 4.566 4.640 -0.001 0.000 0.249 71 D C -0.076 176.422 176.300 0.330 0.000 1.522 71 D CA -0.080 54.096 54.000 0.293 0.000 1.248 71 D CB 0.271 41.158 40.800 0.147 0.000 1.126 71 D HN 0.235 nan 8.370 nan 0.000 0.326 72 N N 1.118 119.916 118.700 0.163 0.000 2.415 72 N HA 0.089 4.829 4.740 -0.001 0.000 0.246 72 N C 1.151 176.657 175.510 -0.007 0.000 1.078 72 N CA -0.116 52.997 53.050 0.106 0.000 0.942 72 N CB 0.357 38.887 38.487 0.072 0.000 1.140 72 N HN 0.443 nan 8.380 nan 0.000 0.501 73 I N 0.229 120.697 120.570 -0.170 0.000 2.916 73 I HA -0.024 4.145 4.170 -0.001 0.000 0.267 73 I C 0.587 176.604 176.117 -0.166 0.000 1.263 73 I CA 0.751 61.839 61.300 -0.352 0.000 1.471 73 I CB -0.099 37.428 38.000 -0.790 0.000 1.089 73 I HN 0.208 nan 8.210 nan 0.000 0.468 74 N N 1.021 119.673 118.700 -0.080 0.000 2.336 74 N HA 0.196 4.935 4.740 -0.001 0.000 0.189 74 N C -0.237 175.277 175.510 0.006 0.000 1.113 74 N CA 0.373 53.405 53.050 -0.030 0.000 0.858 74 N CB 1.536 40.016 38.487 -0.012 0.000 0.970 74 N HN 0.224 nan 8.380 nan 0.000 0.471 75 V N 1.409 121.333 119.914 0.017 0.000 2.567 75 V HA 0.208 4.327 4.120 -0.001 0.000 0.298 75 V C -0.013 176.104 176.094 0.039 0.000 1.047 75 V CA -0.879 61.438 62.300 0.029 0.000 0.880 75 V CB 2.600 34.438 31.823 0.025 0.000 1.009 75 V HN -0.267 nan 8.190 nan 0.000 0.429 76 V N 4.749 124.687 119.914 0.040 0.000 2.493 76 V HA 0.086 4.205 4.120 -0.001 0.000 0.292 76 V C 1.093 177.185 176.094 -0.003 0.000 1.016 76 V CA 0.720 63.028 62.300 0.013 0.000 1.097 76 V CB 0.623 32.425 31.823 -0.034 0.000 0.947 76 V HN 1.028 nan 8.190 nan 0.000 0.479 77 E N 3.092 123.292 120.200 -0.001 0.000 2.465 77 E HA 0.292 4.642 4.350 -0.001 0.000 0.209 77 E C 1.525 178.118 176.600 -0.012 0.000 0.951 77 E CA 0.656 57.057 56.400 0.002 0.000 0.997 77 E CB 1.014 30.727 29.700 0.022 0.000 1.025 77 E HN 1.027 nan 8.360 nan 0.000 0.500 78 G N 1.286 110.066 108.800 -0.032 0.000 2.421 78 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.188 78 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.188 78 G C 0.654 175.528 174.900 -0.043 0.000 1.001 78 G CA -0.210 44.864 45.100 -0.044 0.000 0.693 78 G HN 0.083 nan 8.290 nan 0.000 0.479 79 N N 1.076 119.762 118.700 -0.022 0.000 2.230 79 N HA 0.191 4.930 4.740 -0.001 0.000 0.202 79 N C 0.044 175.550 175.510 -0.007 0.000 1.119 79 N CA 0.281 53.324 53.050 -0.011 0.000 0.851 79 N CB 0.687 39.181 38.487 0.011 0.000 0.990 79 N HN 0.545 nan 8.380 nan 0.000 0.497 80 E N 1.023 121.203 120.200 -0.033 0.000 2.373 80 E HA 0.185 4.534 4.350 -0.001 0.000 0.263 80 E C -0.155 176.400 176.600 -0.074 0.000 1.073 80 E CA 0.238 56.632 56.400 -0.011 0.000 0.894 80 E CB 0.821 30.509 29.700 -0.019 0.000 1.008 80 E HN 0.063 nan 8.360 nan 0.000 0.420 81 Q N 1.691 121.515 119.800 0.040 0.000 2.309 81 Q HA 0.371 4.710 4.340 -0.001 0.000 0.270 81 Q C -1.024 175.127 176.000 0.252 0.000 1.023 81 Q CA -0.232 55.593 55.803 0.038 0.000 0.758 81 Q CB 1.414 30.177 28.738 0.041 0.000 1.247 81 Q HN 0.487 nan 8.270 nan 0.000 0.455 82 F N 3.956 123.886 119.950 -0.034 0.000 2.404 82 F HA 0.564 5.091 4.527 -0.001 0.000 0.354 82 F C 0.194 175.969 175.800 -0.042 0.000 1.122 82 F CA -0.988 56.987 58.000 -0.043 0.000 1.080 82 F CB 1.020 39.992 39.000 -0.048 0.000 1.131 82 F HN 0.275 nan 8.300 nan 0.000 0.471 83 I N 2.227 122.877 120.570 0.134 0.000 2.534 83 I HA 0.177 4.346 4.170 -0.001 0.000 0.288 83 I C -0.358 175.758 176.117 -0.002 0.000 1.077 83 I CA -0.652 60.675 61.300 0.045 0.000 1.051 83 I CB 2.123 40.132 38.000 0.015 0.000 1.234 83 I HN 0.439 nan 8.210 nan 0.000 0.425 84 S N 3.779 119.470 115.700 -0.016 0.000 2.560 84 S HA 0.318 4.788 4.470 -0.001 0.000 0.284 84 S C 0.421 174.982 174.600 -0.065 0.000 1.327 84 S CA -0.611 57.563 58.200 -0.042 0.000 1.055 84 S CB 0.935 64.112 63.200 -0.039 0.000 0.868 84 S HN 0.696 nan 8.310 nan 0.000 0.506 85 A N 2.343 125.120 122.820 -0.073 0.000 2.409 85 A HA 0.396 4.715 4.320 -0.001 0.000 0.267 85 A C 1.293 178.825 177.584 -0.087 0.000 1.127 85 A CA -0.281 51.703 52.037 -0.089 0.000 0.795 85 A CB 0.082 19.040 19.000 -0.070 0.000 1.061 85 A HN 0.905 nan 8.150 nan 0.000 0.502 86 S N 2.312 117.940 115.700 -0.120 0.000 2.421 86 S HA 0.115 4.585 4.470 -0.001 0.000 0.224 86 S C 0.574 175.131 174.600 -0.072 0.000 1.035 86 S CA 0.540 58.681 58.200 -0.099 0.000 0.953 86 S CB -0.106 63.022 63.200 -0.121 0.000 0.810 86 S HN 0.698 nan 8.310 nan 0.000 0.497 87 K N 0.676 121.017 120.400 -0.098 0.000 2.464 87 K HA 0.649 4.969 4.320 -0.001 0.000 0.253 87 K C -1.577 175.044 176.600 0.035 0.000 0.933 87 K CA -0.528 55.751 56.287 -0.014 0.000 0.801 87 K CB 2.224 34.719 32.500 -0.008 0.000 1.271 87 K HN -0.027 nan 8.250 nan 0.000 0.430 88 S N 2.225 118.018 115.700 0.155 0.000 2.707 88 S HA 0.441 4.911 4.470 -0.001 0.000 0.312 88 S C -0.509 174.257 174.600 0.276 0.000 1.116 88 S CA -0.689 57.658 58.200 0.246 0.000 1.078 88 S CB 0.292 63.681 63.200 0.316 0.000 0.997 88 S HN 0.421 nan 8.310 nan 0.000 0.477 89 I N 3.347 124.075 120.570 0.265 0.000 2.359 89 I HA 0.301 4.470 4.170 -0.001 0.000 0.284 89 I C -0.199 176.096 176.117 0.296 0.000 1.018 89 I CA -0.717 60.733 61.300 0.250 0.000 1.173 89 I CB 1.197 39.358 38.000 0.267 0.000 1.326 89 I HN 0.248 nan 8.210 nan 0.000 0.462 90 V N 5.641 125.647 119.914 0.154 0.000 2.686 90 V HA 0.013 4.132 4.120 -0.001 0.000 0.295 90 V C 0.830 177.006 176.094 0.138 0.000 1.055 90 V CA -0.353 62.000 62.300 0.088 0.000 1.050 90 V CB 0.771 32.553 31.823 -0.067 0.000 0.984 90 V HN 0.599 nan 8.190 nan 0.000 0.482 91 H N 7.841 126.819 119.070 -0.154 0.000 3.094 91 H HA -0.003 4.552 4.556 -0.001 0.000 0.320 91 H C -1.390 173.850 175.328 -0.146 0.000 1.000 91 H CA -0.848 54.911 56.048 -0.482 0.000 1.413 91 H CB 1.437 30.752 29.762 -0.746 0.000 1.405 91 H HN 0.427 nan 8.280 nan 0.000 0.586 92 P HA -0.091 nan 4.420 nan 0.000 0.221 92 P C 0.645 177.973 177.300 0.047 0.000 1.145 92 P CA 0.871 63.918 63.100 -0.088 0.000 0.795 92 P CB 0.397 32.027 31.700 -0.116 0.000 0.775 93 S N -1.952 113.898 115.700 0.250 0.000 2.572 93 S HA 0.059 4.529 4.470 -0.001 0.000 0.228 93 S C 0.380 175.074 174.600 0.155 0.000 0.963 93 S CA -0.670 57.653 58.200 0.205 0.000 0.939 93 S CB -0.960 62.360 63.200 0.201 0.000 0.804 93 S HN 0.210 nan 8.310 nan 0.000 0.480 94 Y N 3.732 124.069 120.300 0.063 0.000 2.805 94 Y HA 0.002 4.552 4.550 -0.000 0.000 0.331 94 Y C 0.271 176.161 175.900 -0.016 0.000 1.241 94 Y CA 0.197 58.291 58.100 -0.010 0.000 1.546 94 Y CB 0.236 38.689 38.460 -0.012 0.000 1.248 94 Y HN 0.070 nan 8.280 nan 0.000 0.559 95 N N 4.290 122.660 118.700 -0.550 0.000 2.511 95 N HA 0.027 4.767 4.740 -0.001 0.000 0.249 95 N C 0.400 175.395 175.510 -0.858 0.000 0.971 95 N CA 0.267 52.979 53.050 -0.563 0.000 0.938 95 N CB 1.348 39.675 38.487 -0.266 0.000 1.131 95 N HN 0.830 nan 8.380 nan 0.000 0.505 96 S N 2.936 118.071 115.700 -0.942 0.000 2.469 96 S HA -0.099 4.370 4.470 -0.001 0.000 0.238 96 S C 1.085 175.505 174.600 -0.300 0.000 0.998 96 S CA 0.899 58.744 58.200 -0.591 0.000 0.957 96 S CB -0.211 62.829 63.200 -0.268 0.000 0.764 96 S HN 0.628 nan 8.310 nan 0.000 0.514 97 N N 1.192 119.725 118.700 -0.277 0.000 2.300 97 N HA -0.001 4.739 4.740 -0.001 0.000 0.179 97 N C 1.629 176.989 175.510 -0.248 0.000 1.016 97 N CA 1.460 54.381 53.050 -0.216 0.000 0.876 97 N CB -0.081 38.305 38.487 -0.168 0.000 0.979 97 N HN 0.747 nan 8.380 nan 0.000 0.432 98 T N -2.209 112.191 114.554 -0.257 0.000 3.010 98 T HA 0.294 4.644 4.350 -0.001 0.000 0.257 98 T C 0.765 175.289 174.700 -0.294 0.000 1.020 98 T CA -0.265 61.677 62.100 -0.263 0.000 0.938 98 T CB 0.080 68.847 68.868 -0.169 0.000 1.049 98 T HN 0.101 nan 8.240 nan 0.000 0.522 99 L N 0.583 121.661 121.223 -0.241 0.000 4.429 99 L HA -0.199 4.141 4.340 -0.001 0.000 0.422 99 L C 0.433 177.345 176.870 0.069 0.000 1.149 99 L CA 0.273 55.075 54.840 -0.062 0.000 0.972 99 L CB -2.363 39.580 42.059 -0.193 0.000 2.059 99 L HN 0.585 nan 8.230 nan 0.000 0.870 100 N N 1.778 120.476 118.700 -0.004 0.000 2.492 100 N HA 0.002 4.741 4.740 -0.001 0.000 0.262 100 N C 0.526 176.089 175.510 0.089 0.000 1.202 100 N CA 0.291 53.370 53.050 0.047 0.000 0.926 100 N CB 0.300 38.787 38.487 0.000 0.000 1.078 100 N HN 0.298 nan 8.380 nan 0.000 0.454 101 N N 1.810 120.557 118.700 0.078 0.000 2.738 101 N HA -0.201 4.538 4.740 -0.001 0.000 0.249 101 N C -1.268 174.201 175.510 -0.068 0.000 1.047 101 N CA 0.590 53.590 53.050 -0.084 0.000 0.707 101 N CB -1.026 37.319 38.487 -0.238 0.000 0.937 101 N HN 0.661 nan 8.380 nan 0.000 0.545 102 D N 1.276 121.680 120.400 0.006 0.000 2.619 102 D HA 0.441 5.081 4.640 -0.001 0.000 0.224 102 D C -0.019 176.181 176.300 -0.167 0.000 1.133 102 D CA 0.008 54.011 54.000 0.005 0.000 1.017 102 D CB -0.181 40.741 40.800 0.204 0.000 1.077 102 D HN 0.494 nan 8.370 nan 0.000 0.503 103 I N 1.766 122.158 120.570 -0.296 0.000 2.827 103 I HA 0.448 4.617 4.170 -0.001 0.000 0.298 103 I C -1.781 174.274 176.117 -0.103 0.000 1.235 103 I CA -0.925 60.232 61.300 -0.239 0.000 1.021 103 I CB 1.865 39.587 38.000 -0.462 0.000 1.259 103 I HN 0.126 nan 8.210 nan 0.000 0.427 104 M N 7.365 127.007 119.600 0.071 0.000 2.421 104 M HA 0.540 5.019 4.480 -0.001 0.000 0.287 104 M C -2.302 174.170 176.300 0.286 0.000 1.183 104 M CA -0.570 54.851 55.300 0.202 0.000 0.916 104 M CB 2.312 34.973 32.600 0.101 0.000 1.701 104 M HN 0.511 nan 8.290 nan 0.000 0.470 105 L N 4.901 126.340 121.223 0.359 0.000 2.322 105 L HA 0.629 4.968 4.340 -0.001 0.000 0.281 105 L C -1.165 175.928 176.870 0.373 0.000 1.014 105 L CA -0.632 54.414 54.840 0.343 0.000 0.815 105 L CB 2.086 44.278 42.059 0.221 0.000 1.247 105 L HN 0.674 nan 8.230 nan 0.000 0.421 106 I N 3.587 124.345 120.570 0.313 0.000 2.389 106 I HA 0.309 4.478 4.170 -0.001 0.000 0.288 106 I C -0.183 175.859 176.117 -0.125 0.000 0.999 106 I CA -0.586 60.779 61.300 0.108 0.000 1.129 106 I CB 1.816 39.850 38.000 0.057 0.000 1.288 106 I HN 0.498 nan 8.210 nan 0.000 0.444 107 K N 6.982 127.060 120.400 -0.536 0.000 2.172 107 K HA 0.521 4.841 4.320 -0.001 0.000 0.276 107 K C -0.869 175.425 176.600 -0.511 0.000 1.013 107 K CA -0.560 55.079 56.287 -1.080 0.000 0.913 107 K CB 0.962 32.615 32.500 -1.412 0.000 1.055 107 K HN 0.547 nan 8.250 nan 0.000 0.461 108 L N 5.158 126.116 121.223 -0.441 0.000 2.331 108 L HA 0.130 4.469 4.340 -0.001 0.000 0.278 108 L C 1.660 178.405 176.870 -0.208 0.000 1.106 108 L CA -0.193 54.507 54.840 -0.234 0.000 0.824 108 L CB 1.074 43.040 42.059 -0.154 0.000 1.142 108 L HN 0.818 nan 8.230 nan 0.000 0.443 109 K N 1.771 122.087 120.400 -0.139 0.000 2.089 109 K HA -0.168 4.151 4.320 -0.001 0.000 0.210 109 K C 0.567 177.115 176.600 -0.088 0.000 1.048 109 K CA 1.577 57.802 56.287 -0.105 0.000 0.926 109 K CB 0.181 32.639 32.500 -0.069 0.000 0.714 109 K HN 0.776 nan 8.250 nan 0.000 0.448 110 S N -1.398 114.257 115.700 -0.075 0.000 2.570 110 S HA 0.656 5.125 4.470 -0.001 0.000 0.286 110 S C -0.752 173.816 174.600 -0.053 0.000 1.099 110 S CA -0.856 57.311 58.200 -0.055 0.000 0.913 110 S CB 2.015 65.195 63.200 -0.033 0.000 1.085 110 S HN 0.268 nan 8.310 nan 0.000 0.480 111 A N 1.593 124.391 122.820 -0.038 0.000 2.477 111 A HA 0.642 4.962 4.320 -0.001 0.000 0.246 111 A C 0.851 178.431 177.584 -0.006 0.000 1.078 111 A CA -0.023 52.001 52.037 -0.021 0.000 0.770 111 A CB -0.659 18.340 19.000 -0.001 0.000 1.011 111 A HN 1.652 nan 8.150 nan 0.000 0.494 112 A N 2.320 125.143 122.820 0.005 0.000 2.406 112 A HA 0.487 4.806 4.320 -0.001 0.000 0.243 112 A C 0.699 178.295 177.584 0.021 0.000 1.082 112 A CA 0.003 52.051 52.037 0.018 0.000 0.786 112 A CB -0.008 19.013 19.000 0.034 0.000 1.029 112 A HN 0.955 nan 8.150 nan 0.000 0.495 113 S N 1.185 116.896 115.700 0.019 0.000 2.399 113 S HA 0.381 4.850 4.470 -0.001 0.000 0.301 113 S C -0.102 174.514 174.600 0.027 0.000 1.093 113 S CA -0.262 57.949 58.200 0.018 0.000 1.077 113 S CB -0.285 62.921 63.200 0.009 0.000 0.980 113 S HN 0.468 nan 8.310 nan 0.000 0.494 114 L N 5.475 126.717 121.223 0.032 0.000 2.380 114 L HA 0.438 4.777 4.340 -0.001 0.000 0.273 114 L C 0.819 177.709 176.870 0.033 0.000 1.138 114 L CA -0.209 54.654 54.840 0.040 0.000 0.832 114 L CB 0.083 42.169 42.059 0.046 0.000 1.124 114 L HN 0.732 nan 8.230 nan 0.000 0.454 115 N N 0.009 118.731 118.700 0.036 0.000 3.449 115 N HA 0.090 4.830 4.740 -0.001 0.000 0.312 115 N C 0.334 175.866 175.510 0.035 0.000 1.582 115 N CA -0.213 52.856 53.050 0.030 0.000 0.850 115 N CB 1.094 39.595 38.487 0.023 0.000 1.822 115 N HN 0.387 nan 8.380 nan 0.000 0.577 116 S N -0.452 115.266 115.700 0.030 0.000 2.447 116 S HA -0.042 4.427 4.470 -0.001 0.000 0.233 116 S C 1.130 175.749 174.600 0.032 0.000 1.006 116 S CA 0.441 58.660 58.200 0.032 0.000 0.957 116 S CB -0.321 62.895 63.200 0.026 0.000 0.773 116 S HN 0.497 nan 8.310 nan 0.000 0.507 117 R N 0.408 120.926 120.500 0.030 0.000 2.290 117 R HA 0.353 4.692 4.340 -0.001 0.000 0.197 117 R C -0.342 175.979 176.300 0.036 0.000 0.913 117 R CA 0.201 56.318 56.100 0.028 0.000 1.040 117 R CB 0.113 30.429 30.300 0.026 0.000 0.992 117 R HN 0.381 nan 8.270 nan 0.000 0.500 118 V N 1.394 121.335 119.914 0.045 0.000 2.445 118 V HA 0.603 4.722 4.120 -0.001 0.000 0.283 118 V C -0.656 175.481 176.094 0.072 0.000 1.014 118 V CA -0.878 61.457 62.300 0.059 0.000 0.852 118 V CB 1.351 33.207 31.823 0.055 0.000 1.021 118 V HN 0.226 nan 8.190 nan 0.000 0.435 119 A N 3.278 126.157 122.820 0.097 0.000 2.475 119 A HA 0.924 5.244 4.320 -0.001 0.000 0.301 119 A C -0.007 177.675 177.584 0.163 0.000 1.059 119 A CA -0.391 51.715 52.037 0.115 0.000 0.710 119 A CB 1.989 21.058 19.000 0.116 0.000 1.288 119 A HN 0.917 nan 8.150 nan 0.000 0.408 120 S N 0.494 116.273 115.700 0.131 0.000 2.617 120 S HA 0.642 5.111 4.470 -0.001 0.000 0.269 120 S C -0.152 174.507 174.600 0.100 0.000 1.292 120 S CA -0.279 57.997 58.200 0.127 0.000 1.010 120 S CB 0.882 64.135 63.200 0.089 0.000 0.944 120 S HN 1.198 nan 8.310 nan 0.000 0.536 121 I N 1.275 121.860 120.570 0.024 0.000 2.441 121 I HA 0.434 4.603 4.170 -0.001 0.000 0.295 121 I C -0.017 176.043 176.117 -0.095 0.000 0.994 121 I CA -0.113 61.094 61.300 -0.155 0.000 1.144 121 I CB 1.757 39.416 38.000 -0.568 0.000 1.314 121 I HN 0.792 nan 8.210 nan 0.000 0.445 122 S N 6.586 122.233 115.700 -0.088 0.000 2.572 122 S HA 0.382 4.851 4.470 -0.001 0.000 0.279 122 S C -0.016 174.553 174.600 -0.052 0.000 1.341 122 S CA -0.435 57.734 58.200 -0.051 0.000 1.043 122 S CB 0.270 63.446 63.200 -0.040 0.000 0.887 122 S HN 0.476 nan 8.310 nan 0.000 0.516 123 L N 3.399 124.608 121.223 -0.023 0.000 2.418 123 L HA 0.363 4.703 4.340 -0.001 0.000 0.265 123 L C -2.013 174.853 176.870 -0.007 0.000 1.143 123 L CA -2.158 52.680 54.840 -0.004 0.000 0.809 123 L CB 0.240 42.306 42.059 0.012 0.000 1.124 123 L HN 0.375 nan 8.230 nan 0.000 0.456 124 P HA 0.128 nan 4.420 nan 0.000 0.272 124 P C -0.595 176.703 177.300 -0.005 0.000 1.230 124 P CA -0.333 62.763 63.100 -0.007 0.000 0.788 124 P CB 0.636 32.336 31.700 -0.001 0.000 0.949 128 c N 1.851 120.419 118.600 -0.054 0.000 2.656 128 c HA 0.809 5.379 4.570 -0.001 0.000 0.391 128 c C 1.476 175.498 174.090 -0.112 0.000 1.300 128 c CA 0.272 56.551 56.329 -0.084 0.000 2.302 128 c CB -0.151 42.310 42.510 -0.082 0.000 2.655 128 c HN 1.114 nan 8.230 nan 0.000 0.656 129 A N 2.156 124.871 122.820 -0.175 0.000 2.302 129 A HA 0.665 4.985 4.320 -0.001 0.000 0.285 129 A C 0.352 177.817 177.584 -0.199 0.000 1.105 129 A CA -0.095 51.829 52.037 -0.189 0.000 0.816 129 A CB 0.387 19.241 19.000 -0.242 0.000 1.067 129 A HN 1.108 nan 8.150 nan 0.000 0.489 133 G N 0.432 109.192 108.800 -0.067 0.000 2.241 133 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.244 133 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.244 133 G C 0.586 175.448 174.900 -0.063 0.000 0.998 133 G CA 0.757 45.820 45.100 -0.062 0.000 0.621 133 G HN 1.810 nan 8.290 nan 0.000 0.519 134 T N 1.454 115.964 114.554 -0.075 0.000 2.928 134 T HA 0.410 4.759 4.350 -0.001 0.000 0.305 134 T C 0.342 175.005 174.700 -0.061 0.000 1.035 134 T CA 0.660 62.718 62.100 -0.070 0.000 1.145 134 T CB 1.490 70.303 68.868 -0.091 0.000 0.963 134 T HN 0.493 nan 8.240 nan 0.000 0.545 135 Q N 1.508 121.285 119.800 -0.038 0.000 2.261 135 Q HA 0.430 4.770 4.340 -0.001 0.000 0.252 135 Q C -1.085 174.907 176.000 -0.013 0.000 0.915 135 Q CA -0.219 55.573 55.803 -0.018 0.000 0.915 135 Q CB 0.475 29.217 28.738 0.007 0.000 1.204 135 Q HN 0.814 nan 8.270 nan 0.000 0.421 136 c N 2.850 121.446 118.600 -0.006 0.000 2.779 136 c HA 0.646 5.215 4.570 -0.001 0.000 0.314 136 c C -1.064 173.043 174.090 0.028 0.000 1.231 136 c CA -1.021 55.306 56.329 -0.002 0.000 1.652 136 c CB 1.159 43.650 42.510 -0.031 0.000 2.198 136 c HN 0.842 nan 8.230 nan 0.000 0.483 137 L N 2.812 124.058 121.223 0.040 0.000 2.280 137 L HA 0.671 5.010 4.340 -0.001 0.000 0.287 137 L C -0.699 176.192 176.870 0.035 0.000 1.023 137 L CA 0.111 54.986 54.840 0.060 0.000 0.819 137 L CB 0.161 42.279 42.059 0.098 0.000 1.212 137 L HN 0.550 nan 8.230 nan 0.000 0.420 138 I N 4.241 124.813 120.570 0.004 0.000 2.441 138 I HA 0.617 4.787 4.170 -0.001 0.000 0.295 138 I C -0.246 175.842 176.117 -0.047 0.000 0.994 138 I CA -0.397 60.897 61.300 -0.010 0.000 1.144 138 I CB 1.891 39.882 38.000 -0.016 0.000 1.314 138 I HN 0.712 nan 8.210 nan 0.000 0.445 139 S N 3.291 118.956 115.700 -0.058 0.000 2.588 139 S HA 1.004 5.474 4.470 -0.001 0.000 0.275 139 S C -0.523 173.961 174.600 -0.192 0.000 1.130 139 S CA -0.699 57.392 58.200 -0.181 0.000 0.855 139 S CB 2.548 65.595 63.200 -0.254 0.000 1.116 139 S HN 1.146 nan 8.310 nan 0.000 0.472 140 G N -0.246 108.345 108.800 -0.348 0.000 2.320 140 G HA2 0.364 4.324 3.960 -0.001 0.000 0.297 140 G HA3 0.364 4.324 3.960 -0.001 0.000 0.297 140 G C -1.454 173.212 174.900 -0.389 0.000 1.344 140 G CA -0.790 44.118 45.100 -0.320 0.000 0.851 140 G HN 0.641 nan 8.290 nan 0.000 0.567 141 W N 1.262 122.515 121.300 -0.079 0.000 3.067 141 W HA 0.400 5.059 4.660 -0.001 0.000 0.417 141 W C 1.090 177.640 176.519 0.053 0.000 1.029 141 W CA -0.086 57.166 57.345 -0.154 0.000 1.992 141 W CB 0.796 29.919 29.460 -0.562 0.000 1.122 141 W HN 0.812 nan 8.180 nan 0.000 0.681 142 G N 1.186 110.165 108.800 0.298 0.000 2.653 142 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.265 142 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.265 142 G C 0.090 175.148 174.900 0.264 0.000 1.237 142 G CA -0.390 44.937 45.100 0.379 0.000 0.946 142 G HN -0.059 nan 8.290 nan 0.000 0.522 143 N N -0.841 117.935 118.700 0.127 0.000 2.407 143 N HA -0.011 4.728 4.740 -0.001 0.000 0.250 143 N C 1.493 176.951 175.510 -0.087 0.000 1.236 143 N CA 0.784 53.697 53.050 -0.229 0.000 0.879 143 N CB 0.963 39.296 38.487 -0.258 0.000 1.088 143 N HN 0.486 nan 8.380 nan 0.000 0.450 144 T N -0.666 113.819 114.554 -0.116 0.000 3.069 144 T HA 0.240 4.590 4.350 -0.001 0.000 0.252 144 T C 0.271 174.939 174.700 -0.053 0.000 1.053 144 T CA 0.131 62.198 62.100 -0.055 0.000 0.964 144 T CB 0.083 68.930 68.868 -0.035 0.000 1.005 144 T HN 0.327 nan 8.240 nan 0.000 0.532 145 K N 1.548 121.902 120.400 -0.076 0.000 2.292 145 K HA 0.412 4.731 4.320 -0.001 0.000 0.257 145 K C 0.707 177.283 176.600 -0.039 0.000 0.940 145 K CA -0.260 55.994 56.287 -0.055 0.000 0.811 145 K CB 1.945 34.405 32.500 -0.068 0.000 1.120 145 K HN 0.169 nan 8.250 nan 0.000 0.428 146 S N 0.250 115.938 115.700 -0.019 0.000 2.489 146 S HA -0.034 4.435 4.470 -0.001 0.000 0.228 146 S C 0.841 175.439 174.600 -0.004 0.000 0.995 146 S CA 0.219 58.416 58.200 -0.004 0.000 0.934 146 S CB 0.189 63.392 63.200 0.005 0.000 0.771 146 S HN 0.336 nan 8.310 nan 0.000 0.522 147 S N 0.189 115.882 115.700 -0.013 0.000 2.383 147 S HA 0.633 5.103 4.470 -0.001 0.000 0.196 147 S C -0.168 174.420 174.600 -0.019 0.000 1.364 147 S CA 0.109 58.303 58.200 -0.010 0.000 1.212 147 S CB 0.250 63.447 63.200 -0.004 0.000 1.171 147 S HN 1.180 nan 8.310 nan 0.000 0.456 148 G N 1.746 110.530 108.800 -0.027 0.000 2.347 148 G HA2 0.171 4.131 3.960 -0.001 0.000 0.341 148 G HA3 0.171 4.131 3.960 -0.001 0.000 0.341 148 G C -1.128 173.728 174.900 -0.073 0.000 1.287 148 G CA -0.514 44.563 45.100 -0.038 0.000 0.984 148 G HN 0.548 nan 8.290 nan 0.000 0.526 149 T N 0.485 114.985 114.554 -0.089 0.000 2.890 149 T HA 0.694 5.043 4.350 -0.001 0.000 0.295 149 T C -0.608 173.986 174.700 -0.176 0.000 0.993 149 T CA 0.197 62.192 62.100 -0.175 0.000 0.979 149 T CB 1.356 70.160 68.868 -0.106 0.000 0.967 149 T HN 1.340 nan 8.240 nan 0.000 0.441 150 S N 3.335 118.867 115.700 -0.280 0.000 2.750 150 S HA 0.536 5.005 4.470 -0.001 0.000 0.276 150 S C -1.568 172.897 174.600 -0.225 0.000 1.165 150 S CA -0.595 57.505 58.200 -0.165 0.000 1.047 150 S CB 0.305 63.459 63.200 -0.076 0.000 1.056 150 S HN 0.520 nan 8.310 nan 0.000 0.481 151 Y N 4.722 125.048 120.300 0.044 0.000 2.308 151 Y HA 0.509 5.058 4.550 -0.001 0.000 0.329 151 Y C -1.599 174.337 175.900 0.060 0.000 1.111 151 Y CA -1.633 56.504 58.100 0.061 0.000 1.179 151 Y CB 0.825 39.326 38.460 0.069 0.000 1.201 151 Y HN 0.495 nan 8.280 nan 0.000 0.483 152 P HA 0.179 nan 4.420 nan 0.000 0.281 152 P C -0.374 177.046 177.300 0.200 0.000 1.249 152 P CA -0.345 62.857 63.100 0.170 0.000 0.810 152 P CB 1.731 33.505 31.700 0.123 0.000 1.008 153 D N -0.190 120.298 120.400 0.148 0.000 2.103 153 D HA -0.034 4.605 4.640 -0.001 0.000 0.199 153 D C 0.931 177.370 176.300 0.231 0.000 0.978 153 D CA 1.230 55.310 54.000 0.134 0.000 0.829 153 D CB -0.112 40.740 40.800 0.087 0.000 0.981 153 D HN 0.296 nan 8.370 nan 0.000 0.464 154 V N -0.974 119.067 119.914 0.211 0.000 2.973 154 V HA 0.318 4.438 4.120 -0.001 0.000 0.314 154 V C 0.342 176.500 176.094 0.106 0.000 1.066 154 V CA -1.116 61.322 62.300 0.230 0.000 1.021 154 V CB 1.803 33.690 31.823 0.105 0.000 1.076 154 V HN -0.020 nan 8.190 nan 0.000 0.462 155 L N 2.885 124.068 121.223 -0.066 0.000 2.513 155 L HA 0.301 4.640 4.340 -0.001 0.000 0.272 155 L C 0.145 176.749 176.870 -0.443 0.000 1.187 155 L CA 0.168 54.605 54.840 -0.672 0.000 0.895 155 L CB 0.546 42.219 42.059 -0.644 0.000 1.147 155 L HN 0.787 nan 8.230 nan 0.000 0.483 156 K N 3.706 123.813 120.400 -0.489 0.000 2.118 156 K HA 0.467 4.786 4.320 -0.001 0.000 0.254 156 K C -0.953 175.381 176.600 -0.443 0.000 0.961 156 K CA -0.415 55.649 56.287 -0.371 0.000 0.876 156 K CB 1.952 34.309 32.500 -0.238 0.000 1.077 156 K HN 0.581 nan 8.250 nan 0.000 0.440 157 c N 1.692 119.936 118.600 -0.594 0.000 2.802 157 c HA 0.683 5.252 4.570 -0.001 0.000 0.307 157 c C -1.074 172.684 174.090 -0.554 0.000 1.222 157 c CA -0.830 55.095 56.329 -0.672 0.000 1.580 157 c CB 1.397 43.274 42.510 -1.055 0.000 2.119 157 c HN 0.753 nan 8.230 nan 0.000 0.479 158 L N 2.640 123.741 121.223 -0.203 0.000 2.505 158 L HA 0.527 4.866 4.340 -0.001 0.000 0.266 158 L C -0.981 175.972 176.870 0.139 0.000 0.954 158 L CA -0.157 54.708 54.840 0.040 0.000 0.852 158 L CB 1.175 43.266 42.059 0.054 0.000 1.282 158 L HN 0.620 nan 8.230 nan 0.000 0.403 159 K N 3.984 124.531 120.400 0.245 0.000 2.211 159 K HA 0.859 5.178 4.320 -0.001 0.000 0.275 159 K C -0.921 175.831 176.600 0.254 0.000 1.024 159 K CA -0.305 56.105 56.287 0.205 0.000 0.887 159 K CB 1.547 34.165 32.500 0.196 0.000 1.084 159 K HN 0.720 nan 8.250 nan 0.000 0.463 160 A N 4.571 127.486 122.820 0.158 0.000 2.486 160 A HA 0.607 4.926 4.320 -0.001 0.000 0.300 160 A C -2.781 174.767 177.584 -0.061 0.000 1.048 160 A CA -1.594 50.498 52.037 0.091 0.000 0.696 160 A CB 1.445 20.517 19.000 0.120 0.000 1.278 160 A HN 0.428 nan 8.150 nan 0.000 0.405 161 P HA 0.469 nan 4.420 nan 0.000 0.282 161 P C -0.458 176.784 177.300 -0.097 0.000 1.259 161 P CA -0.361 62.656 63.100 -0.137 0.000 0.826 161 P CB 0.805 32.403 31.700 -0.170 0.000 1.064 162 I N 1.679 122.213 120.570 -0.060 0.000 2.618 162 I HA 0.055 4.224 4.170 -0.001 0.000 0.284 162 I C 0.860 176.971 176.117 -0.010 0.000 1.146 162 I CA -0.013 61.283 61.300 -0.006 0.000 1.425 162 I CB -0.105 37.815 38.000 -0.133 0.000 1.383 162 I HN 0.103 nan 8.210 nan 0.000 0.562 163 L N 5.227 126.485 121.223 0.058 0.000 2.399 163 L HA 0.314 4.654 4.340 -0.001 0.000 0.265 163 L C 0.701 177.596 176.870 0.042 0.000 1.089 163 L CA -0.694 54.163 54.840 0.029 0.000 0.802 163 L CB 1.403 43.486 42.059 0.041 0.000 1.180 163 L HN 0.687 nan 8.230 nan 0.000 0.454 164 S N -0.810 114.901 115.700 0.017 0.000 2.560 164 S HA -0.040 4.430 4.470 -0.001 0.000 0.284 164 S C 0.541 175.169 174.600 0.045 0.000 1.327 164 S CA -0.467 57.744 58.200 0.019 0.000 1.055 164 S CB 0.875 64.079 63.200 0.007 0.000 0.868 164 S HN 0.683 nan 8.310 nan 0.000 0.506 165 D N 2.001 122.430 120.400 0.049 0.000 2.158 165 D HA -0.150 4.489 4.640 -0.001 0.000 0.197 165 D C 2.212 178.546 176.300 0.057 0.000 0.995 165 D CA 2.039 56.078 54.000 0.066 0.000 0.846 165 D CB -0.176 40.661 40.800 0.061 0.000 0.941 165 D HN 0.765 nan 8.370 nan 0.000 0.456 166 S N -1.110 114.612 115.700 0.037 0.000 2.368 166 S HA -0.133 4.337 4.470 -0.001 0.000 0.225 166 S C 2.101 176.718 174.600 0.027 0.000 1.030 166 S CA 1.176 59.394 58.200 0.030 0.000 0.999 166 S CB -0.356 62.855 63.200 0.019 0.000 0.844 166 S HN 0.055 nan 8.310 nan 0.000 0.459 167 S N 0.665 116.378 115.700 0.023 0.000 2.368 167 S HA -0.107 4.362 4.470 -0.001 0.000 0.225 167 S C 2.155 176.764 174.600 0.015 0.000 1.030 167 S CA 1.026 59.232 58.200 0.010 0.000 0.999 167 S CB -0.942 62.261 63.200 0.006 0.000 0.844 167 S HN 0.760 nan 8.310 nan 0.000 0.459 168 c N 2.048 120.682 118.600 0.055 0.000 2.453 168 c HA -0.005 4.565 4.570 -0.001 0.000 0.277 168 c C 2.500 176.667 174.090 0.129 0.000 1.262 168 c CA 0.895 57.287 56.329 0.105 0.000 1.718 168 c CB -1.054 41.535 42.510 0.131 0.000 2.031 168 c HN 0.531 nan 8.230 nan 0.000 0.480 169 K N 0.436 120.900 120.400 0.106 0.000 2.148 169 K HA -0.126 4.193 4.320 -0.001 0.000 0.204 169 K C 2.351 178.994 176.600 0.072 0.000 1.050 169 K CA 1.577 57.929 56.287 0.110 0.000 0.942 169 K CB -0.309 32.242 32.500 0.085 0.000 0.724 169 K HN 0.570 nan 8.250 nan 0.000 0.446 170 S N 0.831 116.548 115.700 0.029 0.000 2.383 170 S HA -0.112 4.357 4.470 -0.001 0.000 0.227 170 S C 2.092 176.660 174.600 -0.054 0.000 1.026 170 S CA 1.137 59.335 58.200 -0.004 0.000 0.981 170 S CB -0.117 63.075 63.200 -0.013 0.000 0.818 170 S HN 0.333 nan 8.310 nan 0.000 0.472 171 A N -0.505 122.238 122.820 -0.128 0.000 1.968 171 A HA 0.196 4.515 4.320 -0.001 0.000 0.217 171 A C 0.577 177.894 177.584 -0.444 0.000 1.169 171 A CA 0.710 52.519 52.037 -0.380 0.000 0.638 171 A CB -0.387 18.241 19.000 -0.619 0.000 0.812 171 A HN 0.715 nan 8.150 nan 0.000 0.446 172 Y N -0.540 119.804 120.300 0.072 0.000 2.490 172 Y HA 0.294 4.843 4.550 -0.001 0.000 0.346 172 Y C -2.707 173.265 175.900 0.120 0.000 1.023 172 Y CA -2.522 55.659 58.100 0.136 0.000 1.142 172 Y CB 0.760 39.352 38.460 0.220 0.000 1.126 172 Y HN 0.104 nan 8.280 nan 0.000 0.647 173 P HA 0.048 nan 4.420 nan 0.000 0.263 173 P C 1.040 178.416 177.300 0.126 0.000 1.195 173 P CA 1.516 64.690 63.100 0.124 0.000 0.762 173 P CB 0.818 32.563 31.700 0.075 0.000 0.799 174 G N 3.102 111.967 108.800 0.108 0.000 2.184 174 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.264 174 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.264 174 G C 0.843 175.797 174.900 0.090 0.000 0.975 174 G CA 0.176 45.324 45.100 0.081 0.000 0.642 174 G HN 0.576 nan 8.290 nan 0.000 0.536 175 Q N -0.757 119.135 119.800 0.155 0.000 2.384 175 Q HA 0.310 4.650 4.340 -0.001 0.000 0.207 175 Q C 0.545 176.688 176.000 0.237 0.000 0.904 175 Q CA 0.155 56.056 55.803 0.164 0.000 0.933 175 Q CB 0.763 29.647 28.738 0.244 0.000 1.077 175 Q HN 0.506 nan 8.270 nan 0.000 0.522 176 I N 2.522 123.226 120.570 0.224 0.000 2.307 176 I HA 0.131 4.300 4.170 -0.001 0.000 0.289 176 I C 0.827 177.033 176.117 0.148 0.000 1.021 176 I CA -0.047 61.382 61.300 0.216 0.000 1.224 176 I CB 0.585 38.701 38.000 0.193 0.000 1.376 176 I HN 0.026 nan 8.210 nan 0.000 0.470 177 T N 1.687 116.327 114.554 0.142 0.000 2.849 177 T HA 0.231 4.580 4.350 -0.001 0.000 0.276 177 T C 1.298 176.058 174.700 0.101 0.000 0.971 177 T CA -0.170 61.990 62.100 0.100 0.000 0.949 177 T CB 1.028 69.946 68.868 0.083 0.000 1.093 177 T HN 0.553 nan 8.240 nan 0.000 0.545 178 S N 0.120 115.862 115.700 0.071 0.000 2.547 178 S HA -0.042 4.427 4.470 -0.001 0.000 0.235 178 S C 1.065 175.712 174.600 0.077 0.000 0.980 178 S CA 0.083 58.321 58.200 0.063 0.000 0.941 178 S CB -0.598 62.618 63.200 0.027 0.000 0.763 178 S HN 0.706 nan 8.310 nan 0.000 0.532 179 N N 0.977 119.737 118.700 0.101 0.000 2.276 179 N HA 0.351 5.090 4.740 -0.001 0.000 0.212 179 N C -0.401 175.246 175.510 0.229 0.000 1.127 179 N CA 0.277 53.423 53.050 0.160 0.000 0.834 179 N CB 0.155 38.758 38.487 0.193 0.000 1.014 179 N HN 0.530 nan 8.380 nan 0.000 0.491 180 M N 0.288 120.009 119.600 0.203 0.000 2.518 180 M HA 0.469 4.949 4.480 -0.001 0.000 0.300 180 M C -1.163 175.286 176.300 0.248 0.000 1.175 180 M CA -1.035 54.364 55.300 0.164 0.000 0.890 180 M CB 2.487 35.163 32.600 0.127 0.000 1.710 180 M HN -0.044 nan 8.290 nan 0.000 0.453 181 F N -0.868 119.133 119.950 0.085 0.000 2.626 181 F HA 0.849 5.375 4.527 -0.001 0.000 0.311 181 F C -1.461 174.400 175.800 0.102 0.000 1.088 181 F CA -1.221 56.825 58.000 0.077 0.000 0.949 181 F CB 0.845 39.887 39.000 0.070 0.000 1.322 181 F HN 0.487 nan 8.300 nan 0.000 0.461 182 c N 2.062 120.825 118.600 0.271 0.000 2.366 182 c HA 0.923 5.493 4.570 -0.001 0.000 0.345 182 c C 0.054 174.356 174.090 0.353 0.000 1.209 182 c CA -0.134 56.307 56.329 0.187 0.000 2.050 182 c CB 0.613 43.202 42.510 0.132 0.000 2.359 182 c HN 1.038 nan 8.230 nan 0.000 0.527 183 A N 2.258 125.280 122.820 0.336 0.000 2.499 183 A HA 0.643 4.963 4.320 -0.001 0.000 0.280 183 A C -1.520 176.157 177.584 0.154 0.000 1.135 183 A CA -0.328 51.824 52.037 0.192 0.000 0.744 183 A CB 0.302 19.310 19.000 0.014 0.000 1.213 183 A HN 0.794 nan 8.150 nan 0.000 0.434 184 Y N 3.199 123.532 120.300 0.056 0.000 2.404 184 Y HA 0.298 4.848 4.550 -0.001 0.000 0.344 184 Y C 1.281 177.196 175.900 0.024 0.000 0.970 184 Y CA -0.499 57.623 58.100 0.036 0.000 1.180 184 Y CB 1.220 39.700 38.460 0.033 0.000 1.138 184 Y HN 0.666 nan 8.280 nan 0.000 0.510 185 L N 1.759 123.043 121.223 0.102 0.000 2.191 185 L HA -0.184 4.155 4.340 -0.001 0.000 0.212 185 L C 1.226 178.136 176.870 0.068 0.000 1.103 185 L CA 1.235 56.109 54.840 0.057 0.000 0.769 185 L CB -0.160 41.909 42.059 0.015 0.000 0.908 185 L HN 0.668 nan 8.230 nan 0.000 0.438 186 E N 0.405 120.667 120.200 0.103 0.000 2.478 186 E HA 0.124 4.473 4.350 -0.001 0.000 0.198 186 E C 0.902 177.539 176.600 0.062 0.000 1.046 186 E CA 0.552 56.997 56.400 0.074 0.000 0.870 186 E CB -0.222 29.523 29.700 0.075 0.000 0.818 186 E HN 0.375 nan 8.360 nan 0.000 0.527 187 G N 1.555 110.408 108.800 0.089 0.000 3.445 187 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.680 187 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.680 187 G C -0.813 174.107 174.900 0.033 0.000 0.972 187 G CA -0.353 44.786 45.100 0.064 0.000 0.798 187 G HN 0.153 nan 8.290 nan 0.000 0.461 188 K N 0.449 120.837 120.400 -0.021 0.000 6.595 188 K HA -0.007 4.313 4.320 -0.001 0.000 0.817 188 K C -0.692 175.989 176.600 0.135 0.000 2.257 188 K CA 1.220 57.498 56.287 -0.015 0.000 1.680 188 K CB -0.339 32.005 32.500 -0.261 0.000 2.220 188 K HN 1.026 nan 8.250 nan 0.000 0.275 189 D N 0.282 120.751 120.400 0.116 0.000 2.653 189 D HA 0.298 4.937 4.640 -0.001 0.000 0.258 189 D C -0.734 175.639 176.300 0.122 0.000 1.252 189 D CA 0.120 54.208 54.000 0.146 0.000 0.777 189 D CB 1.504 42.373 40.800 0.115 0.000 1.339 189 D HN 0.301 nan 8.370 nan 0.000 0.422 190 S N -0.218 115.575 115.700 0.154 0.000 2.634 190 S HA 0.691 5.160 4.470 -0.001 0.000 0.261 190 S C 0.205 174.858 174.600 0.088 0.000 1.271 190 S CA -0.393 57.884 58.200 0.127 0.000 0.985 190 S CB 1.279 64.590 63.200 0.185 0.000 0.968 190 S HN 0.687 nan 8.310 nan 0.000 0.568 191 c N -0.434 118.223 118.600 0.096 0.000 3.293 191 c HA 0.512 5.081 4.570 -0.001 0.000 0.362 191 c C -1.382 172.793 174.090 0.141 0.000 1.539 191 c CA -0.518 55.867 56.329 0.093 0.000 1.201 191 c CB 0.828 43.376 42.510 0.063 0.000 1.770 191 c HN 1.012 nan 8.230 nan 0.000 0.440 192 Q N 0.660 120.550 119.800 0.150 0.000 2.315 192 Q HA 0.427 4.766 4.340 -0.001 0.000 0.289 192 Q C 0.999 177.196 176.000 0.329 0.000 1.044 192 Q CA 2.199 58.134 55.803 0.219 0.000 0.920 192 Q CB 0.315 29.181 28.738 0.213 0.000 1.214 192 Q HN 1.556 nan 8.270 nan 0.000 0.392 193 G N 2.493 111.492 108.800 0.332 0.000 2.232 193 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.226 193 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.226 193 G C 0.488 175.620 174.900 0.388 0.000 0.996 193 G CA 0.178 45.520 45.100 0.403 0.000 0.626 193 G HN 0.629 nan 8.290 nan 0.000 0.509 194 D N 0.920 121.485 120.400 0.275 0.000 2.346 194 D HA 0.208 4.848 4.640 -0.001 0.000 0.206 194 D C 1.383 177.784 176.300 0.168 0.000 1.001 194 D CA 0.679 54.809 54.000 0.216 0.000 0.871 194 D CB 0.085 40.984 40.800 0.165 0.000 0.943 194 D HN 0.332 nan 8.370 nan 0.000 0.518 195 S N -0.327 115.473 115.700 0.167 0.000 2.599 195 S HA 0.220 4.689 4.470 -0.001 0.000 0.303 195 S C 1.553 176.165 174.600 0.020 0.000 1.267 195 S CA 1.052 59.329 58.200 0.129 0.000 1.055 195 S CB 0.571 63.889 63.200 0.198 0.000 0.790 195 S HN 0.511 nan 8.310 nan 0.000 0.500 196 G N 2.265 111.070 108.800 0.009 0.000 2.225 196 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.254 196 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.254 196 G C 0.406 175.337 174.900 0.050 0.000 0.988 196 G CA 0.028 45.116 45.100 -0.020 0.000 0.625 196 G HN 1.133 nan 8.290 nan 0.000 0.527 197 G N 0.597 109.452 108.800 0.091 0.000 2.580 197 G HA2 0.653 4.612 3.960 -0.001 0.000 0.278 197 G HA3 0.653 4.612 3.960 -0.001 0.000 0.278 197 G C -1.960 173.021 174.900 0.134 0.000 1.212 197 G CA -0.437 44.733 45.100 0.116 0.000 0.939 197 G HN 0.308 nan 8.290 nan 0.000 0.513 198 P HA 0.296 nan 4.420 nan 0.000 0.277 198 P C -0.791 176.571 177.300 0.103 0.000 1.240 198 P CA -0.334 62.860 63.100 0.157 0.000 0.798 198 P CB 1.755 33.633 31.700 0.296 0.000 0.979 199 V N 3.369 123.322 119.914 0.064 0.000 2.380 199 V HA 0.204 4.324 4.120 -0.001 0.000 0.286 199 V C 0.204 176.311 176.094 0.022 0.000 1.015 199 V CA -0.650 61.647 62.300 -0.004 0.000 0.834 199 V CB 1.805 33.575 31.823 -0.088 0.000 1.009 199 V HN 0.268 nan 8.190 nan 0.000 0.428 200 V N 4.107 124.030 119.914 0.015 0.000 2.435 200 V HA 0.534 4.653 4.120 -0.001 0.000 0.290 200 V C -0.262 175.821 176.094 -0.017 0.000 1.030 200 V CA -0.267 62.016 62.300 -0.029 0.000 0.881 200 V CB 1.760 33.546 31.823 -0.062 0.000 0.983 200 V HN 0.987 nan 8.190 nan 0.000 0.445 201 c N 2.578 121.154 118.600 -0.039 0.000 2.446 201 c HA 0.485 5.054 4.570 -0.001 0.000 0.329 201 c C 0.726 174.791 174.090 -0.042 0.000 1.166 201 c CA -0.922 55.383 56.329 -0.040 0.000 1.341 201 c CB 0.677 43.146 42.510 -0.067 0.000 1.970 201 c HN 1.019 nan 8.230 nan 0.000 0.452 202 S N 1.135 116.819 115.700 -0.027 0.000 3.549 202 S HA -0.121 4.349 4.470 -0.001 0.000 0.366 202 S C 1.233 175.816 174.600 -0.027 0.000 1.012 202 S CA 1.538 59.724 58.200 -0.023 0.000 1.141 202 S CB -1.575 61.607 63.200 -0.030 0.000 0.910 202 S HN 2.551 nan 8.310 nan 0.000 0.471 203 G N -0.971 107.812 108.800 -0.029 0.000 2.155 203 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.257 203 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.257 203 G C 0.043 174.893 174.900 -0.082 0.000 0.983 203 G CA 0.946 46.019 45.100 -0.045 0.000 0.676 203 G HN 0.586 nan 8.290 nan 0.000 0.528 210 Q N 2.057 121.886 119.800 0.048 0.000 2.391 210 Q HA 0.486 4.826 4.340 -0.001 0.000 0.211 210 Q C 0.635 176.820 176.000 0.308 0.000 0.908 210 Q CA 0.815 56.678 55.803 0.099 0.000 0.920 210 Q CB 1.750 30.471 28.738 -0.027 0.000 1.056 210 Q HN 0.735 nan 8.270 nan 0.000 0.523 211 G N 0.260 109.245 108.800 0.308 0.000 2.672 211 G HA2 0.676 4.636 3.960 -0.001 0.000 0.292 211 G HA3 0.676 4.636 3.960 -0.001 0.000 0.292 211 G C -1.303 173.710 174.900 0.187 0.000 1.375 211 G CA -0.560 44.751 45.100 0.351 0.000 0.890 211 G HN 0.011 nan 8.290 nan 0.000 0.476 212 I N 0.609 121.285 120.570 0.175 0.000 2.498 212 I HA 0.266 4.436 4.170 -0.001 0.000 0.290 212 I C 0.083 176.338 176.117 0.231 0.000 1.032 212 I CA -1.099 60.298 61.300 0.163 0.000 1.073 212 I CB 2.406 40.466 38.000 0.100 0.000 1.251 212 I HN 0.160 nan 8.210 nan 0.000 0.426 213 V N 4.808 124.877 119.914 0.258 0.000 2.557 213 V HA -0.030 4.089 4.120 -0.001 0.000 0.301 213 V C 0.785 176.926 176.094 0.078 0.000 1.026 213 V CA 0.824 63.239 62.300 0.191 0.000 1.137 213 V CB 0.703 32.644 31.823 0.196 0.000 0.917 213 V HN 0.991 nan 8.190 nan 0.000 0.484 214 S N 4.706 120.355 115.700 -0.086 0.000 3.526 214 S HA 0.371 4.840 4.470 -0.001 0.000 0.222 214 S C -0.175 174.532 174.600 0.177 0.000 1.001 214 S CA 0.067 58.355 58.200 0.147 0.000 0.831 214 S CB 0.613 63.885 63.200 0.121 0.000 0.941 214 S HN 0.894 nan 8.310 nan 0.000 0.585 215 W N 0.133 121.268 121.300 -0.274 0.000 2.959 215 W HA 0.640 5.300 4.660 -0.001 0.000 0.358 215 W C -0.625 175.701 176.519 -0.322 0.000 1.228 215 W CA -0.536 56.646 57.345 -0.271 0.000 1.183 215 W CB 0.386 29.674 29.460 -0.286 0.000 1.467 215 W HN 0.640 nan 8.180 nan 0.000 0.578 216 G N 0.306 109.144 108.800 0.062 0.000 2.489 216 G HA2 0.414 4.373 3.960 -0.001 0.000 0.291 216 G HA3 0.414 4.373 3.960 -0.001 0.000 0.291 216 G C -1.952 173.072 174.900 0.207 0.000 1.487 216 G CA -0.329 44.715 45.100 -0.093 0.000 0.795 216 G HN 0.654 nan 8.290 nan 0.000 0.513 220 c N 1.045 119.683 118.600 0.062 0.000 3.290 220 c HA 0.806 5.376 4.570 -0.001 0.000 0.206 220 c C -0.452 173.669 174.090 0.052 0.000 1.639 220 c CA -0.633 55.730 56.329 0.057 0.000 1.408 220 c CB -1.008 41.529 42.510 0.044 0.000 2.197 220 c HN 0.616 nan 8.230 nan 0.000 0.508 221 Q N -0.050 119.781 119.800 0.051 0.000 2.944 221 Q HA 0.102 4.442 4.340 -0.001 0.000 0.247 221 Q C -1.159 174.861 176.000 0.033 0.000 0.985 221 Q CA -0.363 55.463 55.803 0.038 0.000 0.872 221 Q CB 0.607 29.369 28.738 0.040 0.000 2.052 221 Q HN 0.551 nan 8.270 nan 0.000 0.515 222 K N 1.473 121.885 120.400 0.021 0.000 2.484 222 K HA 0.048 4.367 4.320 -0.001 0.000 0.280 222 K C 0.551 177.142 176.600 -0.015 0.000 1.013 222 K CA 0.714 57.008 56.287 0.012 0.000 1.029 222 K CB 0.132 32.637 32.500 0.008 0.000 0.902 222 K HN 0.661 nan 8.250 nan 0.000 0.481 223 N N 2.261 120.946 118.700 -0.026 0.000 2.708 223 N HA -0.197 4.542 4.740 -0.001 0.000 0.251 223 N C -1.461 173.946 175.510 -0.171 0.000 1.123 223 N CA 1.373 54.375 53.050 -0.081 0.000 0.739 223 N CB -0.575 37.863 38.487 -0.082 0.000 1.113 223 N HN 0.586 nan 8.380 nan 0.000 0.561 224 K N -0.024 120.312 120.400 -0.106 0.000 2.954 224 K HA 0.277 4.596 4.320 -0.001 0.000 0.171 224 K C -2.551 174.085 176.600 0.059 0.000 1.079 224 K CA -1.288 54.930 56.287 -0.116 0.000 0.908 224 K CB 1.663 34.172 32.500 0.015 0.000 1.142 224 K HN 0.187 nan 8.250 nan 0.000 0.613 225 P HA 0.052 nan 4.420 nan 0.000 0.274 225 P C 0.279 177.632 177.300 0.089 0.000 1.256 225 P CA -0.220 62.943 63.100 0.105 0.000 0.795 225 P CB 0.726 32.478 31.700 0.087 0.000 1.038 226 G N -0.260 108.564 108.800 0.040 0.000 2.491 226 G HA2 0.393 4.353 3.960 -0.001 0.000 0.242 226 G HA3 0.393 4.353 3.960 -0.001 0.000 0.242 226 G C -0.532 174.010 174.900 -0.596 0.000 1.266 226 G CA -0.321 44.613 45.100 -0.278 0.000 0.844 226 G HN 0.336 nan 8.290 nan 0.000 0.571 227 V N 1.852 121.086 119.914 -1.135 0.000 2.513 227 V HA 0.497 4.616 4.120 -0.001 0.000 0.299 227 V C -1.023 174.306 176.094 -1.276 0.000 1.035 227 V CA -0.674 60.901 62.300 -1.207 0.000 0.889 227 V CB 1.192 31.848 31.823 -1.946 0.000 0.988 227 V HN 0.637 nan 8.190 nan 0.000 0.440 228 Y N 0.659 120.547 120.300 -0.686 0.000 2.442 228 Y HA 0.452 5.002 4.550 -0.001 0.000 0.344 228 Y C 0.719 176.310 175.900 -0.515 0.000 0.976 228 Y CA -0.801 56.898 58.100 -0.669 0.000 1.040 228 Y CB 2.056 39.836 38.460 -1.133 0.000 1.228 228 Y HN 0.596 nan 8.280 nan 0.000 0.451 229 T N 2.882 117.404 114.554 -0.053 0.000 2.902 229 T HA 0.022 4.371 4.350 -0.001 0.000 0.301 229 T C 0.144 174.991 174.700 0.245 0.000 1.012 229 T CA -0.320 61.835 62.100 0.091 0.000 1.151 229 T CB 0.187 69.096 68.868 0.068 0.000 0.946 229 T HN 0.402 nan 8.240 nan 0.000 0.542 230 K N 3.756 124.398 120.400 0.402 0.000 2.171 230 K HA 0.212 4.531 4.320 -0.001 0.000 0.274 230 K C 1.065 177.935 176.600 0.450 0.000 1.110 230 K CA -0.335 56.269 56.287 0.528 0.000 0.952 230 K CB -0.195 32.558 32.500 0.422 0.000 1.309 230 K HN 0.406 nan 8.250 nan 0.000 0.414 231 V N 3.106 123.263 119.914 0.404 0.000 2.392 231 V HA -0.363 3.756 4.120 -0.001 0.000 0.249 231 V C 2.321 178.584 176.094 0.283 0.000 1.059 231 V CA 1.948 64.465 62.300 0.362 0.000 1.051 231 V CB -0.986 30.982 31.823 0.242 0.000 0.658 231 V HN 1.004 nan 8.190 nan 0.000 0.455 232 c N 0.326 119.023 118.600 0.162 0.000 2.409 232 c HA -0.079 4.490 4.570 -0.001 0.000 0.284 232 c C 2.155 176.255 174.090 0.016 0.000 1.354 232 c CA 0.630 57.002 56.329 0.071 0.000 1.787 232 c CB -1.752 40.767 42.510 0.014 0.000 1.900 232 c HN 0.564 nan 8.230 nan 0.000 0.520 233 N N -0.202 118.461 118.700 -0.061 0.000 2.521 233 N HA 0.073 4.813 4.740 -0.001 0.000 0.188 233 N C 0.382 175.564 175.510 -0.546 0.000 1.146 233 N CA 0.798 53.643 53.050 -0.341 0.000 0.893 233 N CB -0.296 37.866 38.487 -0.543 0.000 0.975 233 N HN 0.781 nan 8.380 nan 0.000 0.451 234 Y N -1.899 118.473 120.300 0.120 0.000 2.626 234 Y HA 0.277 4.826 4.550 -0.001 0.000 0.248 234 Y C 1.603 177.646 175.900 0.239 0.000 1.147 234 Y CA -0.267 57.964 58.100 0.217 0.000 1.219 234 Y CB 0.254 38.858 38.460 0.241 0.000 1.279 234 Y HN -0.197 nan 8.280 nan 0.000 0.541 235 V N -0.637 119.411 119.914 0.223 0.000 2.427 235 V HA -0.261 3.858 4.120 -0.001 0.000 0.248 235 V C 2.390 178.555 176.094 0.117 0.000 1.051 235 V CA 2.353 64.743 62.300 0.150 0.000 1.048 235 V CB -0.381 31.491 31.823 0.081 0.000 0.666 235 V HN 0.486 nan 8.190 nan 0.000 0.456 236 S N -1.194 114.581 115.700 0.125 0.000 2.368 236 S HA -0.266 4.203 4.470 -0.001 0.000 0.224 236 S C 1.700 176.380 174.600 0.133 0.000 1.029 236 S CA 1.739 59.998 58.200 0.098 0.000 0.988 236 S CB -0.510 62.741 63.200 0.085 0.000 0.838 236 S HN 0.728 nan 8.310 nan 0.000 0.462 237 W N 1.903 123.248 121.300 0.075 0.000 2.338 237 W HA -0.079 4.581 4.660 -0.000 0.000 0.304 237 W C 1.729 178.254 176.519 0.010 0.000 1.212 237 W CA 1.630 59.023 57.345 0.081 0.000 1.264 237 W CB -0.462 29.135 29.460 0.229 0.000 1.142 237 W HN 0.322 nan 8.180 nan 0.000 0.512 238 I N 0.677 121.230 120.570 -0.027 0.000 2.142 238 I HA -0.350 3.820 4.170 -0.001 0.000 0.240 238 I C 2.484 178.359 176.117 -0.403 0.000 1.078 238 I CA 1.804 62.928 61.300 -0.294 0.000 1.343 238 I CB -0.701 37.282 38.000 -0.029 0.000 1.046 238 I HN -0.097 nan 8.210 nan 0.000 0.405 239 K N 0.252 120.519 120.400 -0.223 0.000 2.074 239 K HA -0.232 4.087 4.320 -0.001 0.000 0.209 239 K C 2.207 178.651 176.600 -0.261 0.000 1.048 239 K CA 1.327 57.485 56.287 -0.215 0.000 0.926 239 K CB -0.158 32.278 32.500 -0.107 0.000 0.713 239 K HN 0.306 nan 8.250 nan 0.000 0.444 240 Q N -0.076 119.577 119.800 -0.246 0.000 2.123 240 Q HA -0.062 4.277 4.340 -0.001 0.000 0.199 240 Q C 2.143 177.938 176.000 -0.341 0.000 0.966 240 Q CA 1.412 57.078 55.803 -0.227 0.000 0.845 240 Q CB -0.342 28.315 28.738 -0.135 0.000 0.907 240 Q HN 0.331 nan 8.270 nan 0.000 0.439 241 T N 1.641 115.845 114.554 -0.583 0.000 2.777 241 T HA -0.026 4.324 4.350 -0.001 0.000 0.266 241 T C 2.050 176.344 174.700 -0.676 0.000 1.040 241 T CA 0.735 62.425 62.100 -0.683 0.000 1.141 241 T CB -0.140 68.054 68.868 -1.124 0.000 0.868 241 T HN 0.168 nan 8.240 nan 0.000 0.444 242 I N 1.445 121.501 120.570 -0.857 0.000 2.179 242 I HA -0.199 3.971 4.170 -0.001 0.000 0.242 242 I C 2.935 178.841 176.117 -0.352 0.000 1.088 242 I CA 1.226 61.971 61.300 -0.924 0.000 1.357 242 I CB -0.489 36.962 38.000 -0.915 0.000 1.051 242 I HN 0.193 nan 8.210 nan 0.000 0.409 243 A N -0.803 121.860 122.820 -0.261 0.000 2.024 243 A HA -0.197 4.123 4.320 -0.001 0.000 0.220 243 A C 2.391 179.931 177.584 -0.073 0.000 1.164 243 A CA 2.097 54.059 52.037 -0.125 0.000 0.643 243 A CB -0.499 18.435 19.000 -0.110 0.000 0.806 243 A HN 0.368 nan 8.150 nan 0.000 0.451 244 S N -0.837 114.803 115.700 -0.100 0.000 2.548 244 S HA 0.147 4.616 4.470 -0.001 0.000 0.215 244 S C 0.483 175.094 174.600 0.018 0.000 0.976 244 S CA -0.331 57.840 58.200 -0.047 0.000 0.908 244 S CB -0.236 62.916 63.200 -0.080 0.000 0.781 244 S HN 0.638 nan 8.310 nan 0.000 0.519 245 N N 0.000 118.748 118.700 0.080 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.176 53.050 0.210 0.000 0.885 245 N CB 0.000 38.702 38.487 0.359 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667