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 1tni_1_A 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 0.000 176.105 176.117 -0.020 0.000 1.063 16 I CA 0.000 61.291 61.300 -0.014 0.000 1.566 16 I CB 0.000 37.967 38.000 -0.054 0.000 1.214 17 V N 4.375 124.293 119.914 0.008 0.000 2.427 17 V HA 0.296 nan 4.120 nan 0.000 0.286 17 V C 0.349 176.459 176.094 0.027 0.000 1.034 17 V CA -1.706 60.599 62.300 0.008 0.000 0.893 17 V CB 0.487 32.319 31.823 0.016 0.000 0.982 17 V HN 0.932 9.140 8.190 0.030 0.000 0.452 18 G N 6.556 115.365 108.800 0.016 0.000 2.176 18 G HA2 -0.414 nan 3.960 nan 0.000 0.252 18 G HA3 -0.414 nan 3.960 nan 0.000 0.252 18 G C -0.672 174.258 174.900 0.048 0.000 1.024 18 G CA 0.538 45.651 45.100 0.021 0.000 0.755 18 G HN 0.707 8.999 8.290 0.005 0.000 0.507 19 G N -0.151 108.676 108.800 0.045 0.000 2.736 19 G HA2 0.768 nan 3.960 nan 0.000 0.229 19 G HA3 0.768 nan 3.960 nan 0.000 0.229 19 G C -1.475 173.502 174.900 0.128 0.000 1.380 19 G CA -1.437 43.707 45.100 0.074 0.000 1.040 19 G HN -0.482 7.795 8.290 0.016 0.023 0.568 20 Y N -6.492 113.795 120.300 -0.022 0.000 2.605 20 Y HA 0.418 nan 4.550 nan 0.000 0.343 20 Y C -1.408 174.471 175.900 -0.036 0.000 1.036 20 Y CA -2.949 55.136 58.100 -0.024 0.000 1.065 20 Y CB 0.882 39.331 38.460 -0.020 0.000 1.288 20 Y HN 0.101 8.209 8.280 -0.286 0.000 0.481 21 T N 3.712 118.283 114.554 0.028 0.000 2.817 21 T HA -0.154 nan 4.350 nan 0.000 0.295 21 T C 0.382 175.038 174.700 -0.073 0.000 0.958 21 T CA 1.756 63.822 62.100 -0.057 0.000 1.157 21 T CB -0.601 68.277 68.868 0.016 0.000 0.898 21 T HN 0.170 8.489 8.240 0.133 0.000 0.536 22 c N 5.126 123.600 118.600 -0.210 0.000 2.425 22 c HA -0.080 nan 4.570 nan 0.000 0.277 22 c C 0.452 174.536 174.090 -0.010 0.000 1.280 22 c CA -0.152 56.079 56.329 -0.162 0.000 1.744 22 c CB -0.463 41.908 42.510 -0.232 0.000 1.989 22 c HN 0.578 8.661 8.230 -0.246 0.000 0.491 23 G N -1.888 106.899 108.800 -0.022 0.000 2.911 23 G HA2 -0.229 nan 3.960 nan 0.000 0.686 23 G HA3 -0.229 nan 3.960 nan 0.000 0.686 23 G C -1.542 173.350 174.900 -0.013 0.000 1.136 23 G CA -0.841 44.262 45.100 0.005 0.000 0.764 23 G HN -0.328 7.910 8.290 -0.050 0.022 0.626 24 A N 4.990 127.814 122.820 0.006 0.000 2.553 24 A HA -0.141 nan 4.320 nan 0.000 0.258 24 A C 0.059 177.644 177.584 0.002 0.000 1.069 24 A CA 0.919 52.964 52.037 0.013 0.000 0.767 24 A CB -0.561 18.455 19.000 0.026 0.000 0.997 24 A HN 0.353 8.512 8.150 0.014 0.000 0.512 25 N N -0.453 118.243 118.700 -0.007 0.000 2.741 25 N HA -0.237 nan 4.740 nan 0.000 0.250 25 N C 0.486 175.972 175.510 -0.040 0.000 1.115 25 N CA 1.664 54.702 53.050 -0.020 0.000 0.724 25 N CB -1.640 36.847 38.487 0.001 0.000 1.090 25 N HN 0.441 8.819 8.380 -0.003 0.000 0.558 26 T N -7.455 107.067 114.554 -0.054 0.000 3.081 26 T HA -0.030 nan 4.350 nan 0.000 0.255 26 T C 0.227 174.871 174.700 -0.093 0.000 1.113 26 T CA 1.383 63.456 62.100 -0.045 0.000 1.082 26 T CB 0.576 69.435 68.868 -0.016 0.000 0.939 26 T HN -0.239 7.924 8.240 -0.059 0.041 0.506 27 V N 3.105 122.899 119.914 -0.200 0.000 2.260 27 V HA 0.479 nan 4.120 nan 0.000 0.263 27 V C -1.384 174.387 176.094 -0.537 0.000 1.036 27 V CA -3.511 58.527 62.300 -0.438 0.000 0.874 27 V CB -0.677 30.863 31.823 -0.472 0.000 1.116 27 V HN 0.035 8.076 8.190 -0.181 0.041 0.454 28 P HA 0.038 nan 4.420 nan 0.000 0.236 28 P C 0.262 177.511 177.300 -0.085 0.000 1.177 28 P CA 1.684 64.702 63.100 -0.136 0.000 0.773 28 P CB -0.095 31.600 31.700 -0.008 0.000 0.878 29 Y N -4.489 115.832 120.300 0.035 0.000 2.511 29 Y HA 0.127 nan 4.550 nan 0.000 0.279 29 Y C -0.680 175.253 175.900 0.055 0.000 1.157 29 Y CA -2.629 55.497 58.100 0.045 0.000 1.300 29 Y CB -1.584 36.898 38.460 0.037 0.000 1.052 29 Y HN -0.425 7.379 8.280 -0.714 0.047 0.529 30 Q N 2.063 121.706 119.800 -0.262 0.000 2.286 30 Q HA 0.013 nan 4.340 nan 0.000 0.267 30 Q C -1.043 175.027 176.000 0.118 0.000 1.028 30 Q CA 0.419 56.177 55.803 -0.075 0.000 0.901 30 Q CB 0.026 28.610 28.738 -0.257 0.000 1.183 30 Q HN -0.502 7.294 8.270 -0.520 0.163 0.392 31 V N 1.101 121.127 119.914 0.187 0.000 2.994 31 V HA 0.862 nan 4.120 nan 0.000 0.318 31 V C -1.860 174.415 176.094 0.301 0.000 1.085 31 V CA -3.610 58.818 62.300 0.213 0.000 0.998 31 V CB 3.048 34.941 31.823 0.117 0.000 1.063 31 V HN 0.408 8.598 8.190 0.173 0.104 0.447 32 S N 0.448 116.241 115.700 0.155 0.000 2.449 32 S HA 0.641 nan 4.470 nan 0.000 0.310 32 S C -0.712 173.811 174.600 -0.129 0.000 1.096 32 S CA -1.841 56.389 58.200 0.050 0.000 1.095 32 S CB 1.349 64.372 63.200 -0.294 0.000 1.007 32 S HN 0.306 8.671 8.310 0.090 0.000 0.474 33 L N 6.243 127.271 121.223 -0.324 0.000 2.265 33 L HA 0.448 nan 4.340 nan 0.000 0.288 33 L C -1.866 174.588 176.870 -0.693 0.000 1.058 33 L CA -0.825 53.683 54.840 -0.555 0.000 0.809 33 L CB 0.219 41.777 42.059 -0.835 0.000 1.179 33 L HN 0.731 8.771 8.230 -0.316 0.000 0.429 38 G N -1.496 107.073 108.800 -0.384 0.000 2.213 38 G HA2 -0.199 nan 3.960 nan 0.000 0.226 38 G HA3 -0.199 nan 3.960 nan 0.000 0.226 38 G C -1.831 173.031 174.900 -0.063 0.000 0.992 38 G CA -0.110 44.872 45.100 -0.197 0.000 0.632 38 G HN -0.206 7.854 8.290 -0.303 0.048 0.511 39 Y N -7.445 112.836 120.300 -0.031 0.000 2.641 39 Y HA 0.247 nan 4.550 nan 0.000 0.333 39 Y C -2.242 173.674 175.900 0.026 0.000 1.174 39 Y CA -2.634 55.453 58.100 -0.021 0.000 1.057 39 Y CB 0.717 39.163 38.460 -0.022 0.000 1.322 39 Y HN -0.862 6.973 8.280 -0.736 0.003 0.457 40 H N 3.543 122.616 119.070 0.006 0.000 3.004 40 H HA -0.122 nan 4.556 nan 0.000 0.316 40 H C -0.652 174.771 175.328 0.158 0.000 1.014 40 H CA 0.479 56.481 56.048 -0.076 0.000 1.454 40 H CB 0.132 29.794 29.762 -0.166 0.000 1.472 40 H HN 0.255 8.625 8.280 0.150 0.000 0.571 41 F N 2.619 122.215 119.950 -0.590 0.000 2.834 41 F HA 0.331 nan 4.527 nan 0.000 0.332 41 F C -1.654 173.924 175.800 -0.371 0.000 1.056 41 F CA -0.581 57.235 58.000 -0.307 0.000 1.178 41 F CB 1.215 40.182 39.000 -0.055 0.000 1.037 41 F HN 0.205 7.948 8.300 -0.930 0.000 0.580 42 c N -1.099 116.882 118.600 -1.031 0.000 3.284 42 c HA 0.362 nan 4.570 nan 0.000 0.338 42 c C -1.201 172.718 174.090 -0.284 0.000 1.237 42 c CA -0.140 55.891 56.329 -0.497 0.000 1.276 42 c CB 4.317 46.557 42.510 -0.451 0.000 1.601 42 c HN -0.795 6.521 8.230 -1.524 0.000 0.494 43 G N -0.160 108.674 108.800 0.058 0.000 2.537 43 G HA2 0.728 nan 3.960 nan 0.000 0.297 43 G HA3 0.728 nan 3.960 nan 0.000 0.297 43 G C -2.313 172.627 174.900 0.067 0.000 1.310 43 G CA -1.270 43.948 45.100 0.197 0.000 1.027 43 G HN 0.778 9.108 8.290 0.067 0.000 0.505 44 G N -3.905 104.964 108.800 0.116 0.000 2.495 44 G HA2 0.470 nan 3.960 nan 0.000 0.294 44 G HA3 0.470 nan 3.960 nan 0.000 0.294 44 G C -2.916 172.069 174.900 0.141 0.000 1.397 44 G CA 0.420 45.576 45.100 0.093 0.000 0.790 44 G HN -0.565 7.829 8.290 0.173 0.000 0.486 45 S N -0.596 115.191 115.700 0.145 0.000 2.594 45 S HA 0.688 nan 4.470 nan 0.000 0.296 45 S C -1.737 172.964 174.600 0.168 0.000 1.124 45 S CA -0.599 57.716 58.200 0.192 0.000 1.011 45 S CB 3.006 66.312 63.200 0.177 0.000 1.016 45 S HN 0.542 8.924 8.310 0.121 0.000 0.485 46 L N 6.596 127.935 121.223 0.193 0.000 2.369 46 L HA 0.323 nan 4.340 nan 0.000 0.279 46 L C -0.768 176.187 176.870 0.142 0.000 1.108 46 L CA -0.104 54.832 54.840 0.160 0.000 0.852 46 L CB 0.679 42.829 42.059 0.153 0.000 1.169 46 L HN 0.554 8.929 8.230 0.243 0.000 0.452 47 I N 2.787 123.434 120.570 0.128 0.000 3.854 47 I HA 0.197 nan 4.170 nan 0.000 0.312 47 I C -0.672 175.497 176.117 0.087 0.000 1.273 47 I CA 0.343 61.695 61.300 0.087 0.000 1.298 47 I CB 0.400 38.438 38.000 0.063 0.000 1.071 47 I HN 0.296 8.599 8.210 0.154 0.000 0.428 48 N N -1.212 117.566 118.700 0.129 0.000 3.277 48 N HA 0.107 nan 4.740 nan 0.000 0.278 48 N C -0.264 175.324 175.510 0.129 0.000 1.544 48 N CA -0.940 52.181 53.050 0.119 0.000 0.869 48 N CB 0.979 39.540 38.487 0.124 0.000 1.584 48 N HN -0.810 7.670 8.380 0.166 0.000 0.564 49 S N -3.531 112.233 115.700 0.106 0.000 2.507 49 S HA -0.352 nan 4.470 nan 0.000 0.235 49 S C 0.717 175.356 174.600 0.064 0.000 0.988 49 S CA 2.879 61.126 58.200 0.078 0.000 0.944 49 S CB -0.188 63.046 63.200 0.056 0.000 0.762 49 S HN 0.310 8.678 8.310 0.097 0.000 0.526 50 Q N -0.064 119.795 119.800 0.099 0.000 2.164 50 Q HA 0.218 nan 4.340 nan 0.000 0.226 50 Q C -1.817 174.071 176.000 -0.187 0.000 0.813 50 Q CA -0.052 55.727 55.803 -0.039 0.000 0.978 50 Q CB 2.539 31.251 28.738 -0.042 0.000 1.149 50 Q HN -0.043 8.605 8.270 0.185 -0.267 0.489 51 W N -2.696 118.606 121.300 0.005 0.000 2.785 51 W HA 0.434 nan 4.660 nan 0.000 0.333 51 W C -1.842 174.685 176.519 0.014 0.000 1.062 51 W CA -0.767 56.578 57.345 -0.000 0.000 1.233 51 W CB 3.448 32.895 29.460 -0.021 0.000 1.413 51 W HN -0.460 8.040 8.180 0.284 -0.150 0.489 52 V N 3.000 123.067 119.914 0.254 0.000 2.555 52 V HA 0.735 nan 4.120 nan 0.000 0.302 52 V C -2.261 173.943 176.094 0.183 0.000 1.038 52 V CA -1.434 60.970 62.300 0.174 0.000 0.887 52 V CB 3.118 35.002 31.823 0.101 0.000 0.991 52 V HN 0.770 9.109 8.190 0.247 0.000 0.434 53 V N 7.426 127.427 119.914 0.146 0.000 2.547 53 V HA 0.895 nan 4.120 nan 0.000 0.299 53 V C -2.457 173.699 176.094 0.102 0.000 1.040 53 V CA -2.528 59.851 62.300 0.132 0.000 0.913 53 V CB 2.897 34.792 31.823 0.120 0.000 0.992 53 V HN 0.659 8.931 8.190 0.137 0.000 0.449 54 S N 6.492 122.242 115.700 0.083 0.000 2.880 54 S HA 0.484 nan 4.470 nan 0.000 0.308 54 S C -2.295 172.305 174.600 -0.000 0.000 1.195 54 S CA -1.639 56.583 58.200 0.036 0.000 0.866 54 S CB 3.089 66.294 63.200 0.008 0.000 1.254 54 S HN 0.906 9.278 8.310 0.103 0.000 0.571 55 A N -0.058 122.722 122.820 -0.067 0.000 2.331 55 A HA 0.404 nan 4.320 nan 0.000 0.283 55 A C 0.428 177.899 177.584 -0.188 0.000 1.142 55 A CA -1.197 50.765 52.037 -0.126 0.000 0.812 55 A CB 0.590 19.447 19.000 -0.238 0.000 1.074 55 A HN 0.382 8.479 8.150 -0.088 0.000 0.497 56 A N 6.028 128.680 122.820 -0.279 0.000 1.978 56 A HA -0.272 nan 4.320 nan 0.000 0.220 56 A C 1.634 178.976 177.584 -0.402 0.000 1.170 56 A CA 2.981 54.730 52.037 -0.479 0.000 0.636 56 A CB -0.568 17.744 19.000 -1.146 0.000 0.810 56 A HN 0.711 8.732 8.150 -0.265 -0.030 0.448 57 H N -3.751 115.155 119.070 -0.275 0.000 2.545 57 H HA -0.101 nan 4.556 nan 0.000 0.282 57 H C 0.658 176.048 175.328 0.103 0.000 1.020 57 H CA 1.926 57.993 56.048 0.031 0.000 1.243 57 H CB -0.717 29.129 29.762 0.140 0.000 1.377 57 H HN 0.287 8.880 8.280 -0.130 -0.390 0.581 58 c N -0.850 117.638 118.600 -0.186 0.000 2.562 58 c HA -0.029 nan 4.570 nan 0.000 0.266 58 c C 0.251 174.435 174.090 0.157 0.000 1.382 58 c CA 0.499 56.834 56.329 0.010 0.000 1.742 58 c CB -1.523 40.955 42.510 -0.053 0.000 1.812 58 c HN -0.213 7.662 8.230 -0.299 0.175 0.559 59 Y N 1.929 122.242 120.300 0.022 0.000 2.811 59 Y HA -0.339 nan 4.550 nan 0.000 0.334 59 Y C -1.405 174.498 175.900 0.005 0.000 1.247 59 Y CA 1.638 59.756 58.100 0.030 0.000 1.526 59 Y CB 0.303 38.767 38.460 0.007 0.000 1.284 59 Y HN -0.533 7.680 8.280 0.169 0.168 0.586 60 K N 7.226 127.029 120.400 -0.996 0.000 2.551 60 K HA 0.224 nan 4.320 nan 0.000 0.269 60 K C -1.970 174.132 176.600 -0.830 0.000 0.949 60 K CA -1.342 54.429 56.287 -0.859 0.000 0.849 60 K CB 3.330 35.473 32.500 -0.596 0.000 1.411 60 K HN 0.051 7.764 8.250 -0.895 0.000 0.432 61 S N -0.413 114.972 115.700 -0.524 0.000 2.632 61 S HA 0.165 nan 4.470 nan 0.000 0.271 61 S C 0.777 175.260 174.600 -0.195 0.000 1.260 61 S CA 0.145 58.189 58.200 -0.260 0.000 1.010 61 S CB 0.416 63.544 63.200 -0.120 0.000 0.965 61 S HN 0.108 8.145 8.310 -0.454 0.000 0.534 62 G N 1.349 110.075 108.800 -0.123 0.000 2.225 62 G HA2 -0.179 nan 3.960 nan 0.000 0.264 62 G HA3 -0.179 nan 3.960 nan 0.000 0.264 62 G C -0.455 174.380 174.900 -0.108 0.000 1.060 62 G CA -0.064 44.971 45.100 -0.109 0.000 0.833 62 G HN 0.230 8.465 8.290 -0.092 0.000 0.498 63 I N 0.102 120.626 120.570 -0.077 0.000 2.416 63 I HA -0.079 nan 4.170 nan 0.000 0.288 63 I C -1.792 174.293 176.117 -0.054 0.000 1.051 63 I CA -0.122 61.162 61.300 -0.026 0.000 1.375 63 I CB 0.419 38.431 38.000 0.019 0.000 1.407 63 I HN -0.327 7.836 8.210 -0.079 0.000 0.516 64 Q N 7.426 127.180 119.800 -0.077 0.000 2.307 64 Q HA 0.610 nan 4.340 nan 0.000 0.262 64 Q C -1.622 174.309 176.000 -0.115 0.000 0.961 64 Q CA -1.419 54.325 55.803 -0.098 0.000 0.882 64 Q CB 2.950 31.604 28.738 -0.140 0.000 1.264 64 Q HN 0.400 8.624 8.270 -0.077 0.000 0.446 65 V N 7.516 127.387 119.914 -0.071 0.000 2.432 65 V HA 0.370 nan 4.120 nan 0.000 0.275 65 V C -1.365 174.722 176.094 -0.012 0.000 1.043 65 V CA -0.233 62.035 62.300 -0.053 0.000 0.925 65 V CB 0.240 32.051 31.823 -0.021 0.000 0.985 65 V HN 0.957 9.118 8.190 -0.049 0.000 0.466 66 R N 6.441 126.921 120.500 -0.033 0.000 2.288 66 R HA 0.768 nan 4.340 nan 0.000 0.326 66 R C -0.871 175.501 176.300 0.120 0.000 0.959 66 R CA -1.263 54.877 56.100 0.067 0.000 0.834 66 R CB 0.739 30.944 30.300 -0.158 0.000 1.157 66 R HN 0.651 8.874 8.270 -0.078 0.000 0.470 70 E N 0.267 120.573 120.200 0.176 0.000 2.313 70 E HA 0.056 nan 4.350 nan 0.000 0.276 70 E C -1.168 175.623 176.600 0.318 0.000 1.031 70 E CA 0.558 57.085 56.400 0.211 0.000 0.857 70 E CB 0.780 30.550 29.700 0.117 0.000 1.040 70 E HN -0.503 7.938 8.360 0.199 0.038 0.408 71 D N 3.781 124.328 120.400 0.245 0.000 3.136 71 D HA 0.139 nan 4.640 nan 0.000 0.254 71 D C -1.077 175.421 176.300 0.329 0.000 1.563 71 D CA 1.011 55.181 54.000 0.283 0.000 1.225 71 D CB 2.719 43.600 40.800 0.136 0.000 1.079 71 D HN -0.019 8.447 8.370 0.160 0.000 0.314 72 N N 0.922 119.723 118.700 0.169 0.000 2.399 72 N HA 0.102 nan 4.740 nan 0.000 0.259 72 N C 2.165 177.680 175.510 0.009 0.000 1.160 72 N CA 0.173 53.289 53.050 0.110 0.000 0.946 72 N CB 0.474 39.005 38.487 0.073 0.000 1.156 72 N HN -0.459 8.260 8.380 0.128 -0.262 0.489 73 I N 2.018 122.505 120.570 -0.140 0.000 3.176 73 I HA -0.234 nan 4.170 nan 0.000 0.275 73 I C -0.319 175.710 176.117 -0.145 0.000 1.298 73 I CA 1.935 63.062 61.300 -0.290 0.000 1.445 73 I CB -0.481 37.100 38.000 -0.698 0.000 1.075 73 I HN 0.244 8.376 8.210 -0.130 0.000 0.482 74 N N -2.763 115.896 118.700 -0.067 0.000 2.236 74 N HA 0.111 nan 4.740 nan 0.000 0.196 74 N C -0.880 174.633 175.510 0.005 0.000 1.114 74 N CA 0.210 53.243 53.050 -0.027 0.000 0.859 74 N CB 1.261 39.742 38.487 -0.011 0.000 0.982 74 N HN -0.001 8.327 8.380 -0.060 0.016 0.493 75 V N -0.368 119.557 119.914 0.018 0.000 2.638 75 V HA 0.097 nan 4.120 nan 0.000 0.306 75 V C -0.959 175.165 176.094 0.050 0.000 1.052 75 V CA -0.945 61.375 62.300 0.033 0.000 0.885 75 V CB 3.308 35.149 31.823 0.030 0.000 0.999 75 V HN -0.707 7.323 8.190 0.010 0.165 0.424 76 V N 6.595 126.540 119.914 0.052 0.000 2.415 76 V HA -0.077 nan 4.120 nan 0.000 0.267 76 V C -0.159 175.943 176.094 0.015 0.000 1.042 76 V CA 0.682 63.006 62.300 0.041 0.000 1.000 76 V CB -0.967 30.874 31.823 0.030 0.000 1.015 76 V HN 0.395 8.612 8.190 0.046 0.000 0.478 77 E N 8.102 128.308 120.200 0.011 0.000 2.473 77 E HA 0.129 nan 4.350 nan 0.000 0.204 77 E C 0.604 177.198 176.600 -0.009 0.000 0.994 77 E CA -0.044 56.361 56.400 0.008 0.000 0.945 77 E CB 0.900 30.615 29.700 0.024 0.000 0.990 77 E HN 0.425 9.322 8.360 0.013 -0.529 0.493 78 G N -1.123 107.657 108.800 -0.032 0.000 2.284 78 G HA2 -0.321 nan 3.960 nan 0.000 0.201 78 G HA3 -0.321 nan 3.960 nan 0.000 0.201 78 G C 0.029 174.897 174.900 -0.053 0.000 0.998 78 G CA 0.321 45.394 45.100 -0.045 0.000 0.651 78 G HN 0.152 8.692 8.290 -0.043 -0.275 0.489 79 N N -0.815 117.860 118.700 -0.040 0.000 2.230 79 N HA -0.017 nan 4.740 nan 0.000 0.202 79 N C -1.176 174.302 175.510 -0.052 0.000 1.119 79 N CA -0.164 52.865 53.050 -0.035 0.000 0.851 79 N CB 0.747 39.230 38.487 -0.005 0.000 0.990 79 N HN 0.214 8.578 8.380 -0.026 0.000 0.497 80 E N -1.279 118.857 120.200 -0.107 0.000 2.366 80 E HA 0.061 nan 4.350 nan 0.000 0.266 80 E C -1.063 175.378 176.600 -0.266 0.000 1.051 80 E CA -0.014 56.289 56.400 -0.161 0.000 0.884 80 E CB 0.502 30.025 29.700 -0.295 0.000 1.006 80 E HN -0.515 7.713 8.360 -0.120 0.061 0.417 81 Q N 3.004 122.720 119.800 -0.140 0.000 2.290 81 Q HA 0.317 nan 4.340 nan 0.000 0.269 81 Q C -1.494 174.578 176.000 0.120 0.000 1.016 81 Q CA -1.237 54.508 55.803 -0.098 0.000 0.754 81 Q CB 3.032 31.762 28.738 -0.013 0.000 1.247 81 Q HN 0.373 8.545 8.270 0.004 0.101 0.451 82 F N 3.160 123.093 119.950 -0.028 0.000 2.361 82 F HA 0.628 nan 4.527 nan 0.000 0.364 82 F C -0.306 175.472 175.800 -0.038 0.000 1.117 82 F CA -2.896 55.082 58.000 -0.038 0.000 1.071 82 F CB 0.346 39.322 39.000 -0.042 0.000 1.188 82 F HN 0.279 8.524 8.300 -0.091 0.000 0.464 83 I N 5.218 125.869 120.570 0.135 0.000 2.466 83 I HA 0.231 nan 4.170 nan 0.000 0.289 83 I C -1.263 174.858 176.117 0.006 0.000 1.026 83 I CA -1.216 60.113 61.300 0.049 0.000 1.078 83 I CB 3.924 41.936 38.000 0.020 0.000 1.249 83 I HN 0.946 9.233 8.210 0.129 0.000 0.429 84 S N 6.214 121.907 115.700 -0.011 0.000 2.576 84 S HA 0.160 nan 4.470 nan 0.000 0.276 84 S C -0.588 173.979 174.600 -0.055 0.000 1.339 84 S CA -0.318 57.860 58.200 -0.035 0.000 1.039 84 S CB 0.887 64.067 63.200 -0.032 0.000 0.902 84 S HN 0.485 8.794 8.310 -0.001 0.000 0.516 85 A N 4.193 126.977 122.820 -0.060 0.000 2.401 85 A HA 0.302 nan 4.320 nan 0.000 0.259 85 A C 0.474 178.011 177.584 -0.078 0.000 1.103 85 A CA -0.545 51.445 52.037 -0.077 0.000 0.789 85 A CB 0.317 19.283 19.000 -0.057 0.000 1.035 85 A HN 0.425 8.542 8.150 -0.055 0.000 0.491 86 S N 3.269 118.903 115.700 -0.110 0.000 2.492 86 S HA 0.051 nan 4.470 nan 0.000 0.218 86 S C 0.389 174.948 174.600 -0.069 0.000 1.016 86 S CA 0.744 58.890 58.200 -0.089 0.000 0.916 86 S CB 0.948 64.083 63.200 -0.108 0.000 0.791 86 S HN 0.850 9.066 8.310 -0.157 0.000 0.513 87 K N 1.438 121.785 120.400 -0.088 0.000 2.543 87 K HA 0.137 nan 4.320 nan 0.000 0.255 87 K C -2.313 174.294 176.600 0.012 0.000 0.934 87 K CA 0.191 56.461 56.287 -0.028 0.000 0.810 87 K CB 2.633 35.110 32.500 -0.039 0.000 1.315 87 K HN -0.808 7.357 8.250 -0.142 0.000 0.433 88 S N 3.364 119.126 115.700 0.103 0.000 2.502 88 S HA 0.591 nan 4.470 nan 0.000 0.304 88 S C -0.840 173.881 174.600 0.201 0.000 1.097 88 S CA -0.587 57.719 58.200 0.176 0.000 1.045 88 S CB 1.795 65.155 63.200 0.266 0.000 1.019 88 S HN 0.291 8.668 8.310 0.113 0.000 0.481 89 I N 6.750 127.462 120.570 0.236 0.000 2.420 89 I HA 0.134 nan 4.170 nan 0.000 0.282 89 I C -1.671 174.613 176.117 0.278 0.000 1.019 89 I CA -0.682 60.764 61.300 0.243 0.000 1.130 89 I CB 1.980 40.146 38.000 0.276 0.000 1.262 89 I HN 0.954 9.213 8.210 0.259 0.107 0.454 90 V N 7.388 127.391 119.914 0.148 0.000 2.649 90 V HA 0.012 nan 4.120 nan 0.000 0.292 90 V C -0.173 175.979 176.094 0.097 0.000 1.055 90 V CA -1.028 61.324 62.300 0.086 0.000 1.023 90 V CB 0.128 31.909 31.823 -0.070 0.000 0.992 90 V HN 0.325 8.560 8.190 0.075 0.000 0.480 91 H N 7.746 126.743 119.070 -0.122 0.000 3.140 91 H HA -0.060 nan 4.556 nan 0.000 0.316 91 H C 0.792 175.986 175.328 -0.224 0.000 0.986 91 H CA 0.556 56.314 56.048 -0.484 0.000 1.397 91 H CB 1.520 30.910 29.762 -0.620 0.000 1.377 91 H HN -0.081 8.213 8.280 0.023 0.000 0.585 92 P HA -0.116 nan 4.420 nan 0.000 0.219 92 P C -0.359 176.892 177.300 -0.081 0.000 1.146 92 P CA 1.769 64.711 63.100 -0.263 0.000 0.808 92 P CB 0.246 31.789 31.700 -0.262 0.000 0.779 93 S N -1.922 113.824 115.700 0.077 0.000 2.561 93 S HA 0.071 nan 4.470 nan 0.000 0.245 93 S C -1.117 173.585 174.600 0.171 0.000 1.001 93 S CA -0.263 58.024 58.200 0.146 0.000 1.002 93 S CB 0.597 63.888 63.200 0.153 0.000 0.805 93 S HN -0.559 7.783 8.310 0.055 0.002 0.458 94 Y N 5.056 125.388 120.300 0.053 0.000 2.632 94 Y HA -0.322 nan 4.550 nan 0.000 0.329 94 Y C -1.499 174.391 175.900 -0.017 0.000 1.174 94 Y CA 1.033 59.133 58.100 0.000 0.000 1.469 94 Y CB 0.139 38.596 38.460 -0.005 0.000 1.242 94 Y HN -0.491 7.882 8.280 0.257 0.061 0.540 95 N N 8.317 126.697 118.700 -0.533 0.000 2.511 95 N HA 0.214 nan 4.740 nan 0.000 0.249 95 N C 0.053 175.030 175.510 -0.888 0.000 0.971 95 N CA -1.337 51.355 53.050 -0.596 0.000 0.938 95 N CB 1.102 39.419 38.487 -0.283 0.000 1.131 95 N HN -0.026 8.192 8.380 -0.271 0.000 0.505 96 S N 5.968 121.113 115.700 -0.926 0.000 2.507 96 S HA -0.096 nan 4.470 nan 0.000 0.235 96 S C 0.901 175.319 174.600 -0.304 0.000 0.988 96 S CA 2.307 60.159 58.200 -0.580 0.000 0.944 96 S CB -0.099 62.952 63.200 -0.249 0.000 0.762 96 S HN 0.577 8.425 8.310 -0.770 0.000 0.526 97 N N 1.664 120.193 118.700 -0.285 0.000 2.251 97 N HA 0.006 nan 4.740 nan 0.000 0.181 97 N C 1.377 176.725 175.510 -0.270 0.000 1.019 97 N CA 1.971 54.886 53.050 -0.226 0.000 0.862 97 N CB 0.285 38.667 38.487 -0.176 0.000 0.992 97 N HN 0.097 8.499 8.380 -0.311 -0.208 0.429 98 T N -4.545 109.844 114.554 -0.274 0.000 3.065 98 T HA 0.088 nan 4.350 nan 0.000 0.252 98 T C 0.673 175.159 174.700 -0.357 0.000 1.099 98 T CA -0.336 61.587 62.100 -0.294 0.000 1.063 98 T CB 0.995 69.750 68.868 -0.188 0.000 0.948 98 T HN -0.503 7.850 8.240 -0.264 -0.272 0.506 99 L N -1.655 119.393 121.223 -0.292 0.000 4.496 99 L HA -0.390 nan 4.340 nan 0.000 0.419 99 L C -1.180 175.706 176.870 0.026 0.000 1.139 99 L CA -0.061 54.704 54.840 -0.125 0.000 0.975 99 L CB -2.521 39.368 42.059 -0.283 0.000 2.099 99 L HN 0.167 8.161 8.230 -0.310 0.050 0.818 100 N N 0.721 119.404 118.700 -0.029 0.000 2.492 100 N HA -0.108 nan 4.740 nan 0.000 0.262 100 N C -0.033 175.534 175.510 0.096 0.000 1.202 100 N CA 1.114 54.191 53.050 0.044 0.000 0.926 100 N CB 0.614 39.101 38.487 0.001 0.000 1.078 100 N HN -0.625 7.623 8.380 -0.119 0.061 0.454 101 N N 0.299 119.056 118.700 0.095 0.000 2.758 101 N HA -0.464 nan 4.740 nan 0.000 0.248 101 N C -1.321 174.175 175.510 -0.024 0.000 1.076 101 N CA 1.434 54.450 53.050 -0.056 0.000 0.696 101 N CB -1.371 37.004 38.487 -0.186 0.000 0.979 101 N HN 0.647 9.103 8.380 0.126 0.000 0.550 102 D N -0.025 120.413 120.400 0.063 0.000 2.551 102 D HA 0.105 nan 4.640 nan 0.000 0.223 102 D C -1.840 174.382 176.300 -0.130 0.000 1.144 102 D CA -0.334 53.682 54.000 0.027 0.000 1.025 102 D CB -0.467 40.467 40.800 0.223 0.000 1.085 102 D HN -0.246 8.187 8.370 0.104 0.000 0.506 103 I N 3.259 123.682 120.570 -0.245 0.000 2.722 103 I HA 0.655 nan 4.170 nan 0.000 0.292 103 I C -3.136 172.953 176.117 -0.047 0.000 1.267 103 I CA -0.851 60.342 61.300 -0.178 0.000 1.036 103 I CB 3.641 41.417 38.000 -0.372 0.000 1.281 103 I HN -0.278 7.717 8.210 -0.279 0.048 0.423 104 M N 4.809 124.460 119.600 0.085 0.000 2.575 104 M HA 0.857 nan 4.480 nan 0.000 0.284 104 M C -2.626 173.829 176.300 0.258 0.000 1.253 104 M CA -1.091 54.343 55.300 0.224 0.000 0.861 104 M CB 4.637 37.316 32.600 0.131 0.000 1.733 104 M HN 0.586 8.910 8.290 0.057 0.000 0.462 105 L N -0.457 120.950 121.223 0.306 0.000 2.317 105 L HA 0.808 nan 4.340 nan 0.000 0.281 105 L C -1.300 175.753 176.870 0.306 0.000 1.024 105 L CA -1.023 53.986 54.840 0.281 0.000 0.810 105 L CB 2.412 44.579 42.059 0.179 0.000 1.240 105 L HN 0.397 8.856 8.230 0.382 0.000 0.427 106 I N 1.868 122.599 120.570 0.268 0.000 2.410 106 I HA 0.387 nan 4.170 nan 0.000 0.286 106 I C -1.869 174.179 176.117 -0.115 0.000 1.009 106 I CA -1.073 60.285 61.300 0.097 0.000 1.111 106 I CB 2.196 40.230 38.000 0.055 0.000 1.262 106 I HN 0.942 9.326 8.210 0.291 0.000 0.443 107 K N 7.430 127.542 120.400 -0.480 0.000 2.201 107 K HA 0.484 nan 4.320 nan 0.000 0.278 107 K C -1.109 175.201 176.600 -0.484 0.000 1.027 107 K CA -1.247 54.446 56.287 -0.990 0.000 0.909 107 K CB 1.808 33.458 32.500 -1.415 0.000 1.062 107 K HN 0.575 8.636 8.250 -0.314 0.000 0.465 108 L N 5.832 126.810 121.223 -0.408 0.000 2.397 108 L HA 0.010 nan 4.340 nan 0.000 0.271 108 L C 0.849 177.602 176.870 -0.195 0.000 1.148 108 L CA 0.199 54.907 54.840 -0.219 0.000 0.825 108 L CB 0.011 41.984 42.059 -0.143 0.000 1.117 108 L HN 0.629 8.448 8.230 -0.510 0.106 0.456 109 K N 1.884 122.209 120.400 -0.125 0.000 2.103 109 K HA -0.324 nan 4.320 nan 0.000 0.207 109 K C -0.117 176.436 176.600 -0.078 0.000 1.048 109 K CA 2.565 58.795 56.287 -0.095 0.000 0.930 109 K CB 0.223 32.687 32.500 -0.061 0.000 0.716 109 K HN 0.615 8.803 8.250 -0.104 0.000 0.444 110 S N -3.632 112.028 115.700 -0.068 0.000 2.595 110 S HA 0.156 nan 4.470 nan 0.000 0.281 110 S C -1.677 172.895 174.600 -0.047 0.000 1.117 110 S CA -1.519 56.651 58.200 -0.049 0.000 0.873 110 S CB 2.994 66.176 63.200 -0.029 0.000 1.108 110 S HN -0.684 7.572 8.310 -0.067 0.014 0.477 111 A N 0.393 123.195 122.820 -0.030 0.000 2.450 111 A HA 0.054 nan 4.320 nan 0.000 0.255 111 A C -0.199 177.383 177.584 -0.003 0.000 1.096 111 A CA -0.259 51.770 52.037 -0.014 0.000 0.778 111 A CB 0.325 19.327 19.000 0.003 0.000 1.031 111 A HN 0.173 8.308 8.150 -0.024 0.000 0.494 112 A N 4.822 127.646 122.820 0.006 0.000 2.466 112 A HA -0.017 nan 4.320 nan 0.000 0.238 112 A C -0.708 176.886 177.584 0.016 0.000 1.074 112 A CA 0.154 52.200 52.037 0.014 0.000 0.774 112 A CB 0.571 19.589 19.000 0.029 0.000 1.015 112 A HN 0.511 8.664 8.150 0.005 0.000 0.498 113 S N 0.864 116.571 115.700 0.011 0.000 2.400 113 S HA 0.005 nan 4.470 nan 0.000 0.295 113 S C -0.688 173.922 174.600 0.016 0.000 1.113 113 S CA -0.433 57.773 58.200 0.009 0.000 1.064 113 S CB -0.273 62.926 63.200 -0.001 0.000 0.990 113 S HN -0.015 8.638 8.310 0.006 -0.338 0.502 114 L N 6.866 128.103 121.223 0.023 0.000 2.349 114 L HA 0.199 nan 4.340 nan 0.000 0.275 114 L C -0.745 176.139 176.870 0.024 0.000 1.115 114 L CA -0.206 54.651 54.840 0.029 0.000 0.820 114 L CB 0.607 42.688 42.059 0.037 0.000 1.135 114 L HN 0.185 8.428 8.230 0.022 0.000 0.445 115 N N 3.959 122.674 118.700 0.026 0.000 3.344 115 N HA 0.201 nan 4.740 nan 0.000 0.296 115 N C -1.221 174.305 175.510 0.026 0.000 1.571 115 N CA -0.807 52.256 53.050 0.021 0.000 0.844 115 N CB 1.533 40.028 38.487 0.013 0.000 1.718 115 N HN 0.493 8.787 8.380 0.031 0.105 0.589 116 S N -2.497 113.216 115.700 0.022 0.000 2.442 116 S HA -0.185 nan 4.470 nan 0.000 0.236 116 S C 0.464 175.077 174.600 0.023 0.000 1.007 116 S CA 2.030 60.244 58.200 0.024 0.000 0.965 116 S CB 0.419 63.631 63.200 0.019 0.000 0.773 116 S HN 0.179 8.500 8.310 0.017 0.000 0.504 117 R N -1.164 119.347 120.500 0.019 0.000 2.282 117 R HA 0.134 nan 4.340 nan 0.000 0.195 117 R C -0.987 175.324 176.300 0.019 0.000 0.909 117 R CA 0.420 56.529 56.100 0.014 0.000 1.039 117 R CB 1.813 32.119 30.300 0.010 0.000 1.015 117 R HN -0.359 8.132 8.270 0.017 -0.211 0.513 118 V N 0.870 120.801 119.914 0.029 0.000 2.380 118 V HA 0.179 nan 4.120 nan 0.000 0.286 118 V C -2.414 173.714 176.094 0.057 0.000 1.015 118 V CA -1.333 60.992 62.300 0.042 0.000 0.834 118 V CB 1.410 33.255 31.823 0.038 0.000 1.009 118 V HN -0.363 8.098 8.190 0.027 -0.255 0.428 119 A N 7.310 130.180 122.820 0.083 0.000 2.515 119 A HA 0.646 nan 4.320 nan 0.000 0.298 119 A C -1.997 175.676 177.584 0.148 0.000 1.059 119 A CA -1.355 50.744 52.037 0.104 0.000 0.698 119 A CB 2.967 22.032 19.000 0.108 0.000 1.289 119 A HN -0.219 7.870 8.150 0.087 0.113 0.404 120 S N 0.098 115.870 115.700 0.119 0.000 2.617 120 S HA 0.084 nan 4.470 nan 0.000 0.269 120 S C -0.487 174.168 174.600 0.090 0.000 1.292 120 S CA -0.580 57.690 58.200 0.118 0.000 1.010 120 S CB 0.959 64.208 63.200 0.083 0.000 0.944 120 S HN -0.055 8.311 8.310 0.092 0.000 0.536 121 I N 1.611 122.198 120.570 0.029 0.000 2.460 121 I HA 0.091 nan 4.170 nan 0.000 0.298 121 I C -1.080 174.986 176.117 -0.085 0.000 0.989 121 I CA -1.692 59.528 61.300 -0.133 0.000 1.173 121 I CB 2.407 40.114 38.000 -0.488 0.000 1.338 121 I HN 0.486 8.735 8.210 0.064 0.000 0.456 122 S N 7.252 122.901 115.700 -0.086 0.000 2.564 122 S HA 0.091 nan 4.470 nan 0.000 0.278 122 S C -0.642 173.925 174.600 -0.054 0.000 1.333 122 S CA -0.075 58.093 58.200 -0.053 0.000 1.048 122 S CB 0.381 63.555 63.200 -0.043 0.000 0.900 122 S HN 0.434 8.681 8.310 -0.104 0.000 0.505 123 L N 2.507 123.713 121.223 -0.029 0.000 2.452 123 L HA 0.173 nan 4.340 nan 0.000 0.267 123 L C -1.304 175.558 176.870 -0.013 0.000 1.188 123 L CA -2.258 52.575 54.840 -0.012 0.000 0.821 123 L CB -0.359 41.699 42.059 -0.001 0.000 1.102 123 L HN 0.258 8.474 8.230 -0.024 0.000 0.470 124 P HA 0.101 nan 4.420 nan 0.000 0.277 124 P C -1.212 176.084 177.300 -0.007 0.000 1.240 124 P CA -0.410 62.684 63.100 -0.011 0.000 0.798 124 P CB 0.763 32.457 31.700 -0.010 0.000 0.979 128 c N 2.294 120.866 118.600 -0.047 0.000 2.644 128 c HA 0.031 nan 4.570 nan 0.000 0.417 128 c C 0.046 174.075 174.090 -0.103 0.000 1.304 128 c CA -0.482 55.806 56.329 -0.069 0.000 2.035 128 c CB 0.632 43.105 42.510 -0.062 0.000 2.673 128 c HN 0.290 8.496 8.230 -0.040 0.000 0.602 129 A N 3.642 126.364 122.820 -0.162 0.000 2.340 129 A HA 0.284 nan 4.320 nan 0.000 0.268 129 A C -0.720 176.747 177.584 -0.196 0.000 1.100 129 A CA -0.071 51.857 52.037 -0.183 0.000 0.803 129 A CB 0.675 19.533 19.000 -0.237 0.000 1.043 129 A HN 0.221 8.259 8.150 -0.188 0.000 0.488 133 G N 1.634 110.400 108.800 -0.056 0.000 2.258 133 G HA2 -0.300 nan 3.960 nan 0.000 0.233 133 G HA3 -0.300 nan 3.960 nan 0.000 0.233 133 G C -0.313 174.556 174.900 -0.052 0.000 1.006 133 G CA 0.022 45.095 45.100 -0.044 0.000 0.620 133 G HN 0.542 8.691 8.290 -0.059 0.106 0.511 134 T N 5.673 120.182 114.554 -0.075 0.000 2.829 134 T HA -0.175 nan 4.350 nan 0.000 0.293 134 T C -0.745 173.912 174.700 -0.073 0.000 0.970 134 T CA 1.867 63.920 62.100 -0.078 0.000 1.168 134 T CB -0.086 68.716 68.868 -0.111 0.000 0.911 134 T HN -0.363 7.734 8.240 -0.088 0.090 0.535 135 Q N 5.470 125.242 119.800 -0.047 0.000 2.288 135 Q HA 0.356 nan 4.340 nan 0.000 0.254 135 Q C -1.217 174.763 176.000 -0.033 0.000 0.932 135 Q CA 0.168 55.951 55.803 -0.032 0.000 0.902 135 Q CB 1.556 30.292 28.738 -0.003 0.000 1.203 135 Q HN 0.299 8.547 8.270 -0.037 0.000 0.415 136 c N 3.204 121.785 118.600 -0.031 0.000 2.971 136 c HA 0.784 nan 4.570 nan 0.000 0.310 136 c C -1.574 172.518 174.090 0.004 0.000 1.285 136 c CA -1.684 54.628 56.329 -0.029 0.000 1.593 136 c CB 3.995 46.466 42.510 -0.065 0.000 2.076 136 c HN 0.443 8.543 8.230 -0.033 0.111 0.472 137 L N 1.205 122.439 121.223 0.019 0.000 2.298 137 L HA 0.809 nan 4.340 nan 0.000 0.284 137 L C -2.166 174.716 176.870 0.020 0.000 1.013 137 L CA -1.015 53.851 54.840 0.043 0.000 0.824 137 L CB 2.251 44.359 42.059 0.081 0.000 1.221 137 L HN 0.550 8.788 8.230 0.013 0.000 0.418 138 I N 8.010 128.576 120.570 -0.006 0.000 2.404 138 I HA 0.598 nan 4.170 nan 0.000 0.293 138 I C -1.792 174.298 176.117 -0.046 0.000 0.992 138 I CA -0.882 60.408 61.300 -0.016 0.000 1.149 138 I CB 1.512 39.499 38.000 -0.021 0.000 1.315 138 I HN 1.177 9.283 8.210 0.004 0.106 0.446 139 S N 5.252 120.917 115.700 -0.057 0.000 2.546 139 S HA 0.810 nan 4.470 nan 0.000 0.274 139 S C -0.919 173.568 174.600 -0.188 0.000 1.121 139 S CA -1.801 56.295 58.200 -0.173 0.000 0.887 139 S CB 3.366 66.418 63.200 -0.246 0.000 1.094 139 S HN -0.106 8.200 8.310 -0.006 0.000 0.474 140 G N -0.489 108.127 108.800 -0.306 0.000 2.356 140 G HA2 0.313 nan 3.960 nan 0.000 0.294 140 G HA3 0.313 nan 3.960 nan 0.000 0.294 140 G C -2.074 172.629 174.900 -0.328 0.000 1.423 140 G CA 0.505 45.439 45.100 -0.276 0.000 0.806 140 G HN 0.275 8.352 8.290 -0.354 0.000 0.527 141 W N 0.202 121.453 121.300 -0.081 0.000 3.223 141 W HA 0.316 nan 4.660 nan 0.000 0.389 141 W C 0.115 176.655 176.519 0.035 0.000 1.118 141 W CA -0.795 56.474 57.345 -0.126 0.000 1.902 141 W CB 0.422 29.630 29.460 -0.420 0.000 1.094 141 W HN 0.555 8.877 8.180 0.237 0.000 0.666 142 G N 0.042 108.996 108.800 0.255 0.000 2.651 142 G HA2 -0.177 nan 3.960 nan 0.000 0.260 142 G HA3 -0.177 nan 3.960 nan 0.000 0.260 142 G C -1.092 173.790 174.900 -0.030 0.000 1.216 142 G CA -0.587 44.661 45.100 0.246 0.000 0.913 142 G HN -0.403 8.203 8.290 0.184 -0.205 0.535 143 N N 0.117 118.637 118.700 -0.299 0.000 2.292 143 N HA -0.267 nan 4.740 nan 0.000 0.258 143 N C 1.032 176.390 175.510 -0.253 0.000 1.261 143 N CA 1.255 53.935 53.050 -0.616 0.000 0.845 143 N CB 0.719 38.897 38.487 -0.516 0.000 1.064 143 N HN 0.140 8.470 8.380 -0.084 0.000 0.471 144 T N 0.606 115.020 114.554 -0.233 0.000 3.069 144 T HA 0.107 nan 4.350 nan 0.000 0.252 144 T C -0.028 174.626 174.700 -0.077 0.000 1.053 144 T CA -0.288 61.746 62.100 -0.110 0.000 0.964 144 T CB 0.801 69.624 68.868 -0.075 0.000 1.005 144 T HN 0.212 8.257 8.240 -0.325 0.000 0.532 145 K N 1.899 122.242 120.400 -0.094 0.000 2.244 145 K HA 0.306 nan 4.320 nan 0.000 0.260 145 K C -0.392 176.191 176.600 -0.028 0.000 0.951 145 K CA -1.285 54.972 56.287 -0.049 0.000 0.826 145 K CB 1.968 34.443 32.500 -0.042 0.000 1.108 145 K HN -0.666 7.709 8.250 -0.154 -0.218 0.433 146 S N 2.098 117.795 115.700 -0.006 0.000 2.453 146 S HA -0.153 nan 4.470 nan 0.000 0.231 146 S C -0.118 174.491 174.600 0.015 0.000 1.005 146 S CA 1.511 59.717 58.200 0.010 0.000 0.949 146 S CB 0.491 63.701 63.200 0.017 0.000 0.774 146 S HN 0.398 8.705 8.310 -0.005 0.000 0.510 147 S N -1.272 114.434 115.700 0.010 0.000 2.733 147 S HA 0.177 nan 4.470 nan 0.000 0.294 147 S C -0.899 173.710 174.600 0.014 0.000 1.149 147 S CA -0.782 57.427 58.200 0.016 0.000 1.034 147 S CB 1.140 64.350 63.200 0.016 0.000 1.015 147 S HN -0.688 7.573 8.310 0.004 0.052 0.486 148 G N 1.557 110.370 108.800 0.022 0.000 2.710 148 G HA2 -0.305 nan 3.960 nan 0.000 0.668 148 G HA3 -0.305 nan 3.960 nan 0.000 0.668 148 G C -2.100 172.813 174.900 0.022 0.000 1.320 148 G CA -0.791 44.325 45.100 0.026 0.000 0.860 148 G HN 0.129 8.436 8.290 0.028 0.000 0.538 149 T N -4.045 110.534 114.554 0.041 0.000 2.881 149 T HA 0.398 nan 4.350 nan 0.000 0.290 149 T C -1.608 173.125 174.700 0.054 0.000 1.000 149 T CA -1.170 60.958 62.100 0.047 0.000 0.978 149 T CB 2.294 71.290 68.868 0.214 0.000 0.997 149 T HN -0.274 7.996 8.240 0.051 0.000 0.443 150 S N 3.409 119.066 115.700 -0.071 0.000 2.706 150 S HA 0.280 nan 4.470 nan 0.000 0.270 150 S C -2.126 172.382 174.600 -0.153 0.000 1.163 150 S CA 0.120 58.317 58.200 -0.005 0.000 1.042 150 S CB 1.620 64.818 63.200 -0.003 0.000 1.079 150 S HN 0.592 9.127 8.310 -0.236 -0.366 0.474 151 Y N 5.244 125.579 120.300 0.058 0.000 2.350 151 Y HA 0.096 nan 4.550 nan 0.000 0.340 151 Y C -1.259 174.685 175.900 0.074 0.000 1.006 151 Y CA -2.729 55.416 58.100 0.075 0.000 1.166 151 Y CB 0.189 38.699 38.460 0.083 0.000 1.168 151 Y HN 0.112 8.649 8.280 0.427 0.000 0.502 152 P HA 0.013 nan 4.420 nan 0.000 0.274 152 P C -1.518 175.909 177.300 0.211 0.000 1.231 152 P CA -0.264 62.927 63.100 0.152 0.000 0.790 152 P CB 1.226 32.983 31.700 0.096 0.000 0.951 153 D N -0.037 120.462 120.400 0.164 0.000 2.346 153 D HA 0.013 nan 4.640 nan 0.000 0.206 153 D C -1.341 175.108 176.300 0.249 0.000 1.001 153 D CA 1.000 55.090 54.000 0.150 0.000 0.871 153 D CB 0.877 41.726 40.800 0.082 0.000 0.943 153 D HN 0.603 9.049 8.370 0.126 0.000 0.518 154 V N -8.604 111.461 119.914 0.252 0.000 2.850 154 V HA 0.507 nan 4.120 nan 0.000 0.315 154 V C -1.013 175.143 176.094 0.103 0.000 1.064 154 V CA -3.472 58.979 62.300 0.251 0.000 0.979 154 V CB 2.558 34.445 31.823 0.107 0.000 1.039 154 V HN -0.876 7.422 8.190 0.180 0.000 0.452 155 L N 2.733 123.882 121.223 -0.124 0.000 2.455 155 L HA 0.102 nan 4.340 nan 0.000 0.272 155 L C -0.591 176.029 176.870 -0.417 0.000 1.174 155 L CA 0.850 55.289 54.840 -0.667 0.000 0.869 155 L CB 0.987 42.595 42.059 -0.752 0.000 1.130 155 L HN -0.103 8.366 8.230 0.059 -0.203 0.474 156 K N 5.193 125.327 120.400 -0.444 0.000 2.156 156 K HA 0.680 nan 4.320 nan 0.000 0.254 156 K C -1.447 174.904 176.600 -0.415 0.000 0.950 156 K CA -2.226 53.854 56.287 -0.346 0.000 0.849 156 K CB 2.026 34.392 32.500 -0.223 0.000 1.100 156 K HN -0.227 7.690 8.250 -0.554 0.000 0.434 157 c N 0.572 118.831 118.600 -0.569 0.000 2.634 157 c HA 0.918 nan 4.570 nan 0.000 0.313 157 c C -1.987 171.800 174.090 -0.505 0.000 1.198 157 c CA -0.600 55.347 56.329 -0.637 0.000 1.605 157 c CB 2.903 44.812 42.510 -1.002 0.000 2.196 157 c HN 0.785 8.633 8.230 -0.637 0.000 0.486 158 L N 2.115 123.239 121.223 -0.166 0.000 2.464 158 L HA 0.491 nan 4.340 nan 0.000 0.266 158 L C -2.724 174.230 176.870 0.140 0.000 0.965 158 L CA -0.606 54.273 54.840 0.065 0.000 0.833 158 L CB 4.432 46.538 42.059 0.079 0.000 1.296 158 L HN 1.060 9.205 8.230 -0.142 0.000 0.405 159 K N 6.111 126.655 120.400 0.240 0.000 2.227 159 K HA 0.571 nan 4.320 nan 0.000 0.280 159 K C -1.585 175.128 176.600 0.188 0.000 1.041 159 K CA -0.519 55.876 56.287 0.179 0.000 0.905 159 K CB 0.913 33.519 32.500 0.176 0.000 1.068 159 K HN 0.541 8.986 8.250 0.325 0.000 0.470 160 A N 4.490 127.349 122.820 0.065 0.000 2.520 160 A HA 0.611 nan 4.320 nan 0.000 0.298 160 A C -3.227 174.271 177.584 -0.143 0.000 1.051 160 A CA -2.755 49.229 52.037 -0.088 0.000 0.690 160 A CB 2.289 21.207 19.000 -0.135 0.000 1.281 160 A HN 0.777 8.946 8.150 0.031 0.000 0.402 161 P HA 0.495 nan 4.420 nan 0.000 0.281 161 P C -1.148 176.078 177.300 -0.124 0.000 1.249 161 P CA -1.063 61.951 63.100 -0.143 0.000 0.810 161 P CB 0.971 32.600 31.700 -0.117 0.000 1.008 162 I N 0.797 121.311 120.570 -0.093 0.000 2.598 162 I HA -0.088 nan 4.170 nan 0.000 0.284 162 I C -0.073 176.026 176.117 -0.030 0.000 1.140 162 I CA 0.803 62.071 61.300 -0.054 0.000 1.420 162 I CB -0.232 37.653 38.000 -0.193 0.000 1.387 162 I HN 0.159 8.304 8.210 -0.108 0.000 0.553 163 L N 7.699 128.940 121.223 0.030 0.000 2.421 163 L HA 0.113 nan 4.340 nan 0.000 0.263 163 L C -0.349 176.542 176.870 0.035 0.000 1.122 163 L CA -0.523 54.330 54.840 0.022 0.000 0.804 163 L CB 0.235 42.316 42.059 0.037 0.000 1.150 163 L HN 0.144 8.329 8.230 0.099 0.105 0.457 164 S N -0.925 114.787 115.700 0.021 0.000 2.568 164 S HA -0.148 nan 4.470 nan 0.000 0.282 164 S C 1.001 175.628 174.600 0.045 0.000 1.338 164 S CA 0.357 58.571 58.200 0.023 0.000 1.045 164 S CB 1.172 64.381 63.200 0.015 0.000 0.873 164 S HN 0.107 8.425 8.310 0.013 0.000 0.516 165 D N 3.738 124.165 120.400 0.044 0.000 2.149 165 D HA -0.338 nan 4.640 nan 0.000 0.194 165 D C 1.941 178.275 176.300 0.056 0.000 1.001 165 D CA 4.558 58.593 54.000 0.058 0.000 0.849 165 D CB -0.156 40.672 40.800 0.046 0.000 0.939 165 D HN 0.716 9.104 8.370 0.031 0.000 0.449 166 S N -2.624 113.101 115.700 0.041 0.000 2.387 166 S HA -0.143 nan 4.470 nan 0.000 0.226 166 S C 2.114 176.735 174.600 0.036 0.000 1.026 166 S CA 3.441 61.663 58.200 0.036 0.000 0.972 166 S CB -0.200 63.015 63.200 0.025 0.000 0.814 166 S HN 0.001 8.331 8.310 0.033 0.000 0.477 167 S N 2.783 118.502 115.700 0.033 0.000 2.402 167 S HA -0.185 nan 4.470 nan 0.000 0.229 167 S C 1.996 176.620 174.600 0.039 0.000 1.021 167 S CA 3.159 61.375 58.200 0.027 0.000 0.974 167 S CB -0.371 62.842 63.200 0.022 0.000 0.800 167 S HN -0.378 7.950 8.310 0.030 0.000 0.484 168 c N 3.222 121.863 118.600 0.068 0.000 2.462 168 c HA -0.263 nan 4.570 nan 0.000 0.278 168 c C 1.622 175.797 174.090 0.141 0.000 1.253 168 c CA 3.903 60.300 56.329 0.113 0.000 1.713 168 c CB -1.375 41.205 42.510 0.118 0.000 2.049 168 c HN 0.024 8.293 8.230 0.064 0.000 0.477 169 K N -1.168 119.299 120.400 0.111 0.000 2.209 169 K HA -0.374 nan 4.320 nan 0.000 0.204 169 K C 1.667 178.317 176.600 0.085 0.000 1.048 169 K CA 3.003 59.358 56.287 0.113 0.000 0.940 169 K CB -0.127 32.423 32.500 0.085 0.000 0.729 169 K HN 0.132 8.437 8.250 0.091 0.000 0.451 170 S N -1.860 113.869 115.700 0.047 0.000 2.406 170 S HA -0.191 nan 4.470 nan 0.000 0.228 170 S C 0.691 175.274 174.600 -0.029 0.000 1.020 170 S CA 2.105 60.313 58.200 0.014 0.000 0.965 170 S CB 0.284 63.486 63.200 0.003 0.000 0.798 170 S HN -0.334 8.004 8.310 0.047 0.000 0.488 171 A N -0.703 122.078 122.820 -0.066 0.000 1.929 171 A HA -0.057 nan 4.320 nan 0.000 0.216 171 A C -0.212 177.118 177.584 -0.422 0.000 1.176 171 A CA 1.999 53.876 52.037 -0.266 0.000 0.628 171 A CB 0.792 19.589 19.000 -0.338 0.000 0.816 171 A HN -0.504 7.552 8.150 -0.015 0.085 0.444 172 Y N -5.028 115.302 120.300 0.050 0.000 2.562 172 Y HA 0.485 nan 4.550 nan 0.000 0.363 172 Y C -2.680 173.279 175.900 0.098 0.000 0.991 172 Y CA -3.877 54.284 58.100 0.102 0.000 1.121 172 Y CB -0.445 38.108 38.460 0.156 0.000 1.159 172 Y HN -0.416 7.939 8.280 0.125 0.000 0.651 173 P HA -0.187 nan 4.420 nan 0.000 0.261 173 P C 0.275 177.649 177.300 0.123 0.000 1.183 173 P CA 1.151 64.320 63.100 0.116 0.000 0.761 173 P CB -0.229 31.511 31.700 0.067 0.000 0.785 174 G N 3.966 112.828 108.800 0.102 0.000 2.166 174 G HA2 -0.389 nan 3.960 nan 0.000 0.260 174 G HA3 -0.389 nan 3.960 nan 0.000 0.260 174 G C 0.164 175.117 174.900 0.088 0.000 0.986 174 G CA 0.907 46.055 45.100 0.079 0.000 0.683 174 G HN 0.617 8.965 8.290 0.096 0.000 0.527 175 Q N -2.183 117.706 119.800 0.149 0.000 2.280 175 Q HA 0.112 nan 4.340 nan 0.000 0.244 175 Q C -0.243 175.888 176.000 0.219 0.000 0.847 175 Q CA -0.113 55.786 55.803 0.160 0.000 0.945 175 Q CB 1.524 30.411 28.738 0.248 0.000 1.115 175 Q HN -0.484 7.845 8.270 0.189 0.055 0.513 176 I N 0.448 121.142 120.570 0.206 0.000 2.312 176 I HA 0.009 nan 4.170 nan 0.000 0.291 176 I C -0.016 176.176 176.117 0.126 0.000 1.031 176 I CA -1.216 60.193 61.300 0.180 0.000 1.293 176 I CB -1.263 36.828 38.000 0.151 0.000 1.403 176 I HN -0.366 7.958 8.210 0.190 0.000 0.484 177 T N 5.281 119.909 114.554 0.122 0.000 2.849 177 T HA 0.431 nan 4.350 nan 0.000 0.276 177 T C 1.120 175.871 174.700 0.085 0.000 0.971 177 T CA -1.418 60.734 62.100 0.087 0.000 0.949 177 T CB 1.589 70.502 68.868 0.075 0.000 1.093 177 T HN -0.206 8.127 8.240 0.154 0.000 0.545 178 S N -2.205 113.532 115.700 0.061 0.000 2.603 178 S HA -0.179 nan 4.470 nan 0.000 0.229 178 S C 0.813 175.451 174.600 0.064 0.000 0.972 178 S CA 2.115 60.347 58.200 0.054 0.000 0.935 178 S CB -0.287 62.927 63.200 0.023 0.000 0.769 178 S HN 0.293 8.631 8.310 0.047 0.000 0.536 179 N N -0.112 118.641 118.700 0.087 0.000 2.235 179 N HA 0.168 nan 4.740 nan 0.000 0.209 179 N C -1.494 174.134 175.510 0.197 0.000 1.122 179 N CA -0.198 52.933 53.050 0.135 0.000 0.845 179 N CB 1.013 39.602 38.487 0.170 0.000 1.004 179 N HN -0.616 7.737 8.380 0.088 0.080 0.499 180 M N -0.199 119.499 119.600 0.163 0.000 2.464 180 M HA 0.497 nan 4.480 nan 0.000 0.308 180 M C -2.089 174.316 176.300 0.175 0.000 1.127 180 M CA -0.004 55.367 55.300 0.117 0.000 0.913 180 M CB 4.490 37.142 32.600 0.087 0.000 1.689 180 M HN -0.729 7.556 8.290 0.143 0.091 0.445 181 F N -3.581 116.408 119.950 0.064 0.000 2.603 181 F HA 0.621 nan 4.527 nan 0.000 0.317 181 F C -2.219 173.621 175.800 0.066 0.000 1.066 181 F CA -2.660 55.373 58.000 0.056 0.000 0.941 181 F CB 3.015 42.049 39.000 0.056 0.000 1.291 181 F HN 0.551 8.709 8.300 -0.236 0.000 0.472 182 c N 0.374 119.120 118.600 0.244 0.000 2.364 182 c HA 0.843 nan 4.570 nan 0.000 0.356 182 c C -1.007 173.282 174.090 0.332 0.000 1.201 182 c CA -0.815 55.616 56.329 0.170 0.000 2.227 182 c CB 1.602 44.182 42.510 0.116 0.000 2.387 182 c HN 0.803 9.198 8.230 0.276 0.000 0.546 183 A N 2.474 125.470 122.820 0.294 0.000 2.611 183 A HA 0.465 nan 4.320 nan 0.000 0.282 183 A C -2.581 175.046 177.584 0.072 0.000 1.114 183 A CA 0.163 52.296 52.037 0.161 0.000 0.800 183 A CB 2.007 21.045 19.000 0.062 0.000 1.325 183 A HN 0.443 8.785 8.150 0.320 0.000 0.411 184 Y N 1.884 122.220 120.300 0.060 0.000 2.383 184 Y HA -0.038 nan 4.550 nan 0.000 0.344 184 Y C 0.824 176.742 175.900 0.029 0.000 0.986 184 Y CA -1.392 56.732 58.100 0.040 0.000 1.175 184 Y CB 0.560 39.040 38.460 0.034 0.000 1.152 184 Y HN 0.254 8.587 8.280 0.088 0.000 0.511 185 L N 5.511 126.811 121.223 0.128 0.000 2.261 185 L HA -0.225 nan 4.340 nan 0.000 0.216 185 L C 0.856 177.767 176.870 0.069 0.000 1.114 185 L CA 2.107 56.989 54.840 0.070 0.000 0.777 185 L CB -0.794 41.291 42.059 0.043 0.000 0.910 185 L HN 0.600 8.900 8.230 0.117 0.000 0.440 186 E N -3.788 116.470 120.200 0.096 0.000 2.419 186 E HA 0.103 nan 4.350 nan 0.000 0.190 186 E C 0.131 176.766 176.600 0.057 0.000 1.040 186 E CA -1.045 55.391 56.400 0.060 0.000 0.900 186 E CB -0.803 28.923 29.700 0.043 0.000 1.054 186 E HN 0.031 8.460 8.360 0.135 0.013 0.462 187 G N 0.150 109.007 108.800 0.094 0.000 3.277 187 G HA2 -0.443 nan 3.960 nan 0.000 0.684 187 G HA3 -0.443 nan 3.960 nan 0.000 0.684 187 G C -0.740 174.197 174.900 0.062 0.000 0.923 187 G CA 0.247 45.397 45.100 0.084 0.000 0.779 187 G HN -0.349 7.830 8.290 0.131 0.190 0.508 188 K N 1.599 122.043 120.400 0.074 0.000 6.999 188 K HA -0.592 nan 4.320 nan 0.000 0.712 188 K C -2.335 174.396 176.600 0.218 0.000 2.465 188 K CA 0.962 57.326 56.287 0.128 0.000 1.780 188 K CB 0.160 32.719 32.500 0.099 0.000 1.897 188 K HN 0.307 8.623 8.250 0.110 0.000 0.299 189 D N -0.853 119.641 120.400 0.155 0.000 2.742 189 D HA 0.329 nan 4.640 nan 0.000 0.262 189 D C -1.382 174.989 176.300 0.118 0.000 1.240 189 D CA -0.527 53.561 54.000 0.148 0.000 0.752 189 D CB 3.877 44.746 40.800 0.115 0.000 1.290 189 D HN -0.014 8.427 8.370 0.118 0.000 0.420 190 S N -0.830 114.955 115.700 0.141 0.000 2.645 190 S HA 0.550 nan 4.470 nan 0.000 0.266 190 S C -1.030 173.614 174.600 0.073 0.000 1.258 190 S CA -0.134 58.134 58.200 0.113 0.000 0.990 190 S CB 1.231 64.533 63.200 0.171 0.000 0.967 190 S HN 0.237 8.655 8.310 0.179 0.000 0.556 191 c N -1.157 117.487 118.600 0.073 0.000 3.292 191 c HA 0.426 nan 4.570 nan 0.000 0.369 191 c C -1.726 172.430 174.090 0.110 0.000 1.664 191 c CA -0.988 55.381 56.329 0.066 0.000 1.204 191 c CB 3.088 45.614 42.510 0.026 0.000 1.978 191 c HN 0.282 8.823 8.230 0.088 -0.258 0.435 192 Q N 1.171 121.051 119.800 0.133 0.000 2.337 192 Q HA -0.053 nan 4.340 nan 0.000 0.270 192 Q C 0.678 176.867 176.000 0.315 0.000 1.002 192 Q CA 0.925 56.856 55.803 0.214 0.000 0.888 192 Q CB 0.081 28.948 28.738 0.215 0.000 1.222 192 Q HN 0.697 9.028 8.270 0.102 0.000 0.400 193 G N 6.305 115.300 108.800 0.326 0.000 2.232 193 G HA2 -0.436 nan 3.960 nan 0.000 0.226 193 G HA3 -0.436 nan 3.960 nan 0.000 0.226 193 G C 0.661 175.794 174.900 0.388 0.000 0.996 193 G CA 1.292 46.635 45.100 0.406 0.000 0.626 193 G HN 0.617 9.075 8.290 0.280 0.000 0.509 194 D N 1.665 122.228 120.400 0.270 0.000 2.323 194 D HA -0.016 nan 4.640 nan 0.000 0.209 194 D C 0.501 176.911 176.300 0.183 0.000 0.973 194 D CA 1.524 55.652 54.000 0.214 0.000 0.874 194 D CB 0.179 41.069 40.800 0.149 0.000 0.930 194 D HN -0.084 8.342 8.370 0.237 0.086 0.521 195 S N -0.646 115.163 115.700 0.181 0.000 2.599 195 S HA -0.498 nan 4.470 nan 0.000 0.303 195 S C 0.674 175.300 174.600 0.043 0.000 1.267 195 S CA 3.183 61.469 58.200 0.144 0.000 1.055 195 S CB 0.067 63.375 63.200 0.180 0.000 0.790 195 S HN -0.386 8.010 8.310 0.208 0.039 0.500 196 G N 4.925 113.739 108.800 0.024 0.000 2.253 196 G HA2 -0.444 nan 3.960 nan 0.000 0.251 196 G HA3 -0.444 nan 3.960 nan 0.000 0.251 196 G C -0.304 174.639 174.900 0.071 0.000 0.998 196 G CA 0.192 45.294 45.100 0.003 0.000 0.621 196 G HN 0.755 8.985 8.290 0.065 0.099 0.524 197 G N 0.800 109.666 108.800 0.110 0.000 2.667 197 G HA2 0.160 nan 3.960 nan 0.000 0.250 197 G HA3 0.160 nan 3.960 nan 0.000 0.250 197 G C -2.621 172.364 174.900 0.141 0.000 1.212 197 G CA -1.600 43.577 45.100 0.128 0.000 0.874 197 G HN -0.458 7.793 8.290 0.115 0.107 0.561 198 P HA 0.363 nan 4.420 nan 0.000 0.288 198 P C -1.827 175.538 177.300 0.108 0.000 1.267 198 P CA -0.833 62.360 63.100 0.155 0.000 0.815 198 P CB 1.127 32.983 31.700 0.260 0.000 0.989 199 V N 2.209 122.168 119.914 0.074 0.000 2.350 199 V HA 0.365 nan 4.120 nan 0.000 0.285 199 V C -1.204 174.903 176.094 0.020 0.000 1.014 199 V CA -0.907 61.398 62.300 0.008 0.000 0.831 199 V CB 1.027 32.822 31.823 -0.046 0.000 1.000 199 V HN 0.424 8.589 8.190 0.099 0.085 0.433 200 V N 7.630 127.544 119.914 0.001 0.000 2.417 200 V HA 0.642 nan 4.120 nan 0.000 0.291 200 V C -1.592 174.479 176.094 -0.038 0.000 1.024 200 V CA -1.360 60.912 62.300 -0.047 0.000 0.861 200 V CB 2.280 34.060 31.823 -0.071 0.000 0.985 200 V HN 0.337 8.539 8.190 0.020 0.000 0.436 201 c N 7.947 126.511 118.600 -0.059 0.000 2.381 201 c HA 0.529 nan 4.570 nan 0.000 0.328 201 c C -0.156 173.900 174.090 -0.056 0.000 1.190 201 c CA -1.515 54.778 56.329 -0.060 0.000 1.369 201 c CB 1.790 44.243 42.510 -0.095 0.000 2.029 201 c HN 0.819 9.007 8.230 -0.070 0.000 0.448 202 S N 5.353 121.030 115.700 -0.039 0.000 3.631 202 S HA -0.408 nan 4.470 nan 0.000 0.366 202 S C 0.344 174.923 174.600 -0.036 0.000 0.993 202 S CA 1.062 59.243 58.200 -0.032 0.000 1.167 202 S CB -1.480 61.698 63.200 -0.037 0.000 0.909 202 S HN 1.028 9.321 8.310 -0.029 0.000 0.478 203 G N -4.966 103.811 108.800 -0.038 0.000 2.155 203 G HA2 -0.509 nan 3.960 nan 0.000 0.257 203 G HA3 -0.509 nan 3.960 nan 0.000 0.257 203 G C -1.007 173.838 174.900 -0.092 0.000 0.983 203 G CA 0.412 45.479 45.100 -0.054 0.000 0.676 203 G HN 0.309 8.582 8.290 -0.028 0.000 0.528 210 Q N 1.427 121.246 119.800 0.033 0.000 2.392 210 Q HA 0.247 nan 4.340 nan 0.000 0.219 210 Q C -0.623 175.555 176.000 0.297 0.000 0.895 210 Q CA 0.071 55.922 55.803 0.080 0.000 0.929 210 Q CB 2.633 31.335 28.738 -0.060 0.000 1.077 210 Q HN 0.725 9.001 8.270 0.010 0.000 0.532 211 G N -3.069 105.922 108.800 0.318 0.000 2.690 211 G HA2 0.574 nan 3.960 nan 0.000 0.291 211 G HA3 0.574 nan 3.960 nan 0.000 0.291 211 G C -3.198 171.827 174.900 0.208 0.000 1.403 211 G CA -0.577 44.747 45.100 0.373 0.000 0.864 211 G HN -0.338 8.069 8.290 0.194 0.000 0.480 212 I N 0.164 120.848 120.570 0.192 0.000 2.436 212 I HA 0.386 nan 4.170 nan 0.000 0.289 212 I C -0.607 175.644 176.117 0.222 0.000 1.010 212 I CA -1.367 60.036 61.300 0.171 0.000 1.098 212 I CB 3.552 41.617 38.000 0.109 0.000 1.266 212 I HN -0.296 8.017 8.210 0.171 0.000 0.434 213 V N 7.704 127.773 119.914 0.259 0.000 2.452 213 V HA -0.211 nan 4.120 nan 0.000 0.286 213 V C -0.611 175.528 176.094 0.075 0.000 0.995 213 V CA 1.818 64.222 62.300 0.173 0.000 1.116 213 V CB -2.221 29.727 31.823 0.208 0.000 0.954 213 V HN 0.458 8.785 8.190 0.229 0.000 0.473 214 S N 8.755 124.397 115.700 -0.097 0.000 3.142 214 S HA 0.539 nan 4.470 nan 0.000 0.223 214 S C -1.207 173.477 174.600 0.140 0.000 0.939 214 S CA 0.787 59.055 58.200 0.112 0.000 0.826 214 S CB 2.340 65.594 63.200 0.090 0.000 0.823 214 S HN 0.015 8.063 8.310 -0.437 0.000 0.612 215 W N -3.169 117.965 121.300 -0.277 0.000 2.923 215 W HA 0.355 nan 4.660 nan 0.000 0.373 215 W C -2.542 173.801 176.519 -0.293 0.000 1.205 215 W CA -0.843 56.344 57.345 -0.263 0.000 1.180 215 W CB 2.458 31.759 29.460 -0.266 0.000 1.477 215 W HN 0.266 8.153 8.180 -0.489 0.000 0.581 216 G N -3.208 105.676 108.800 0.139 0.000 2.349 216 G HA2 0.035 nan 3.960 nan 0.000 0.294 216 G HA3 0.035 nan 3.960 nan 0.000 0.294 216 G C -2.294 172.764 174.900 0.264 0.000 1.380 216 G CA 0.319 45.408 45.100 -0.018 0.000 0.811 216 G HN -0.057 8.464 8.290 0.386 0.000 0.519 220 c N 2.072 120.710 118.600 0.063 0.000 3.290 220 c HA 0.205 nan 4.570 nan 0.000 0.206 220 c C -1.398 172.725 174.090 0.054 0.000 1.639 220 c CA -1.065 55.298 56.329 0.056 0.000 1.408 220 c CB -1.555 40.982 42.510 0.044 0.000 2.197 220 c HN 0.326 8.591 8.230 0.057 0.000 0.508 221 Q N -1.921 117.910 119.800 0.052 0.000 2.985 221 Q HA 0.040 nan 4.340 nan 0.000 0.218 221 Q C -1.705 174.313 176.000 0.030 0.000 1.013 221 Q CA -0.389 55.437 55.803 0.037 0.000 0.946 221 Q CB 1.533 30.292 28.738 0.035 0.000 2.194 221 Q HN -0.045 8.261 8.270 0.059 0.000 0.539 222 K N 3.153 123.564 120.400 0.019 0.000 2.451 222 K HA -0.195 nan 4.320 nan 0.000 0.280 222 K C -0.022 176.569 176.600 -0.016 0.000 1.020 222 K CA 0.790 57.083 56.287 0.010 0.000 1.008 222 K CB -0.048 32.456 32.500 0.007 0.000 0.917 222 K HN 0.297 8.558 8.250 0.018 0.000 0.478 223 N N 2.442 121.129 118.700 -0.022 0.000 2.708 223 N HA -0.418 nan 4.740 nan 0.000 0.251 223 N C -1.142 174.273 175.510 -0.159 0.000 1.123 223 N CA 1.611 54.620 53.050 -0.068 0.000 0.739 223 N CB -0.282 38.162 38.487 -0.071 0.000 1.113 223 N HN 0.739 9.019 8.380 0.004 0.103 0.561 224 K N -2.350 117.989 120.400 -0.102 0.000 2.877 224 K HA 0.443 nan 4.320 nan 0.000 0.176 224 K C -2.399 174.237 176.600 0.061 0.000 1.075 224 K CA -3.030 53.186 56.287 -0.118 0.000 0.939 224 K CB 0.377 32.861 32.500 -0.027 0.000 1.237 224 K HN -0.550 7.603 8.250 -0.035 0.075 0.607 225 P HA -0.006 nan 4.420 nan 0.000 0.272 225 P C -0.139 177.205 177.300 0.073 0.000 1.240 225 P CA -0.505 62.657 63.100 0.103 0.000 0.791 225 P CB 0.941 32.693 31.700 0.085 0.000 0.978 226 G N -1.623 107.183 108.800 0.011 0.000 2.432 226 G HA2 -0.009 nan 3.960 nan 0.000 0.239 226 G HA3 -0.009 nan 3.960 nan 0.000 0.239 226 G C -1.306 173.272 174.900 -0.537 0.000 1.291 226 G CA -0.133 44.809 45.100 -0.264 0.000 0.863 226 G HN -0.322 8.128 8.290 0.091 -0.106 0.560 227 V N 3.402 122.684 119.914 -1.054 0.000 2.459 227 V HA 0.696 nan 4.120 nan 0.000 0.295 227 V C -0.958 174.384 176.094 -1.253 0.000 1.029 227 V CA -1.096 60.514 62.300 -1.151 0.000 0.874 227 V CB 1.160 31.894 31.823 -1.815 0.000 0.985 227 V HN 0.416 7.981 8.190 -1.041 0.000 0.438 228 Y N 4.906 124.799 120.300 -0.679 0.000 2.462 228 Y HA 0.432 nan 4.550 nan 0.000 0.346 228 Y C -0.243 175.358 175.900 -0.498 0.000 0.976 228 Y CA -2.309 55.393 58.100 -0.664 0.000 1.044 228 Y CB 3.659 41.427 38.460 -1.153 0.000 1.230 228 Y HN 0.968 8.848 8.280 -0.668 0.000 0.455 229 T N 5.921 120.434 114.554 -0.068 0.000 2.853 229 T HA -0.105 nan 4.350 nan 0.000 0.298 229 T C -0.558 174.272 174.700 0.218 0.000 0.978 229 T CA 1.454 63.604 62.100 0.083 0.000 1.152 229 T CB -0.301 68.612 68.868 0.075 0.000 0.914 229 T HN 0.441 8.666 8.240 -0.025 0.000 0.539 230 K N 7.868 128.483 120.400 0.358 0.000 2.171 230 K HA 0.040 nan 4.320 nan 0.000 0.274 230 K C 1.166 178.020 176.600 0.423 0.000 1.110 230 K CA -0.427 56.145 56.287 0.474 0.000 0.952 230 K CB -0.221 32.508 32.500 0.383 0.000 1.309 230 K HN 0.338 8.663 8.250 0.321 0.118 0.414 231 V N 4.950 125.099 119.914 0.392 0.000 2.469 231 V HA -0.408 nan 4.120 nan 0.000 0.251 231 V C 1.494 177.752 176.094 0.273 0.000 1.064 231 V CA 3.785 66.306 62.300 0.368 0.000 1.066 231 V CB -0.860 31.107 31.823 0.240 0.000 0.667 231 V HN 0.276 8.709 8.190 0.406 0.000 0.461 232 c N -2.000 116.692 118.600 0.154 0.000 2.419 232 c HA -0.230 nan 4.570 nan 0.000 0.283 232 c C 2.027 176.123 174.090 0.010 0.000 1.373 232 c CA 2.088 58.457 56.329 0.067 0.000 1.781 232 c CB -2.029 40.493 42.510 0.018 0.000 1.886 232 c HN 0.336 8.645 8.230 0.155 0.014 0.520 233 N N 1.723 120.377 118.700 -0.075 0.000 2.459 233 N HA -0.146 nan 4.740 nan 0.000 0.181 233 N C 0.665 175.928 175.510 -0.412 0.000 1.046 233 N CA 1.771 54.634 53.050 -0.311 0.000 0.904 233 N CB -0.223 37.936 38.487 -0.547 0.000 0.964 233 N HN -0.293 8.059 8.380 -0.004 0.025 0.444 234 Y N -3.942 116.435 120.300 0.129 0.000 2.467 234 Y HA 0.095 nan 4.550 nan 0.000 0.250 234 Y C 0.318 176.364 175.900 0.244 0.000 1.155 234 Y CA 0.058 58.296 58.100 0.230 0.000 1.249 234 Y CB 0.414 39.042 38.460 0.280 0.000 1.146 234 Y HN -0.133 8.041 8.280 0.124 0.180 0.524 235 V N 0.290 120.339 119.914 0.225 0.000 2.343 235 V HA -0.497 nan 4.120 nan 0.000 0.247 235 V C 1.469 177.624 176.094 0.101 0.000 1.051 235 V CA 4.907 67.289 62.300 0.137 0.000 1.036 235 V CB -0.873 30.993 31.823 0.071 0.000 0.654 235 V HN -0.565 7.656 8.190 0.151 0.059 0.451 236 S N -1.084 114.684 115.700 0.113 0.000 2.387 236 S HA -0.291 nan 4.470 nan 0.000 0.226 236 S C 1.571 176.245 174.600 0.124 0.000 1.026 236 S CA 2.762 61.012 58.200 0.084 0.000 0.972 236 S CB -0.040 63.206 63.200 0.076 0.000 0.814 236 S HN -0.062 8.316 8.310 0.114 0.000 0.477 237 W N 3.663 125.008 121.300 0.075 0.000 2.358 237 W HA -0.262 nan 4.660 nan 0.000 0.303 237 W C 1.291 177.825 176.519 0.025 0.000 1.208 237 W CA 2.936 60.329 57.345 0.080 0.000 1.274 237 W CB 0.037 29.621 29.460 0.208 0.000 1.138 237 W HN -0.388 8.035 8.180 0.406 0.000 0.515 238 I N -0.457 120.019 120.570 -0.156 0.000 2.127 238 I HA -0.778 nan 4.170 nan 0.000 0.241 238 I C 1.866 177.718 176.117 -0.441 0.000 1.075 238 I CA 4.495 65.528 61.300 -0.445 0.000 1.334 238 I CB -0.365 37.553 38.000 -0.136 0.000 1.040 238 I HN 0.364 8.716 8.210 0.237 0.000 0.405 239 K N -1.345 118.909 120.400 -0.243 0.000 2.026 239 K HA -0.446 nan 4.320 nan 0.000 0.208 239 K C 2.181 178.635 176.600 -0.243 0.000 1.048 239 K CA 3.754 59.908 56.287 -0.220 0.000 0.929 239 K CB -0.394 32.038 32.500 -0.114 0.000 0.713 239 K HN -0.163 8.007 8.250 -0.133 0.000 0.439 240 Q N -1.056 118.625 119.800 -0.199 0.000 2.084 240 Q HA -0.312 nan 4.340 nan 0.000 0.202 240 Q C 2.490 178.343 176.000 -0.245 0.000 0.978 240 Q CA 3.292 58.995 55.803 -0.166 0.000 0.844 240 Q CB -0.037 28.651 28.738 -0.082 0.000 0.898 240 Q HN -0.169 8.008 8.270 -0.155 0.000 0.426 241 T N 1.503 115.806 114.554 -0.418 0.000 2.777 241 T HA -0.213 nan 4.350 nan 0.000 0.266 241 T C 2.646 177.023 174.700 -0.540 0.000 1.040 241 T CA 4.490 66.298 62.100 -0.487 0.000 1.141 241 T CB -0.392 67.983 68.868 -0.823 0.000 0.868 241 T HN -0.170 7.773 8.240 -0.496 0.000 0.444 242 I N -1.563 118.554 120.570 -0.754 0.000 2.546 242 I HA -0.174 nan 4.170 nan 0.000 0.255 242 I C 1.500 177.401 176.117 -0.360 0.000 1.163 242 I CA 2.973 63.721 61.300 -0.920 0.000 1.457 242 I CB -0.894 36.356 38.000 -1.250 0.000 1.092 242 I HN 0.100 7.874 8.210 -0.726 0.000 0.434 243 A N 0.552 123.221 122.820 -0.253 0.000 2.121 243 A HA -0.143 nan 4.320 nan 0.000 0.218 243 A C 1.137 178.687 177.584 -0.058 0.000 1.154 243 A CA 2.469 54.435 52.037 -0.118 0.000 0.679 243 A CB -0.487 18.452 19.000 -0.101 0.000 0.795 243 A HN 0.317 8.287 8.150 -0.300 0.000 0.458 244 S N -3.638 112.022 115.700 -0.067 0.000 2.559 244 S HA 0.108 nan 4.470 nan 0.000 0.226 244 S C -0.973 173.653 174.600 0.044 0.000 1.000 244 S CA 0.242 58.434 58.200 -0.013 0.000 0.948 244 S CB 0.957 64.141 63.200 -0.026 0.000 0.870 244 S HN -0.331 7.729 8.310 -0.134 0.169 0.497 245 N N 0.000 118.766 118.700 0.111 0.000 1.763 245 N HA 0.000 nan 4.740 nan 0.000 0.220 245 N CA 0.000 53.189 53.050 0.232 0.000 0.885 245 N CB 0.000 38.696 38.487 0.348 0.000 1.341 245 N HN 0.000 8.433 8.380 0.089 0.000 0.667