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 1y5a_1_T DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SETYNNDIML 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 61.292 61.300 -0.014 0.000 1.566 16 I CB 0.000 37.964 38.000 -0.060 0.000 1.214 17 V N 4.222 124.138 119.914 0.003 0.000 2.427 17 V HA 0.702 4.820 4.120 -0.003 0.000 0.286 17 V C 1.162 177.264 176.094 0.013 0.000 1.034 17 V CA 0.602 62.902 62.300 0.001 0.000 0.893 17 V CB 1.234 33.062 31.823 0.008 0.000 0.982 17 V HN 1.151 nan 8.190 nan 0.000 0.452 18 G N 3.490 112.293 108.800 0.004 0.000 2.148 18 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.254 18 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.254 18 G C 0.476 175.396 174.900 0.033 0.000 0.981 18 G CA 0.189 45.292 45.100 0.006 0.000 0.670 18 G HN 1.287 nan 8.290 nan 0.000 0.528 19 G N -0.698 108.122 108.800 0.034 0.000 2.641 19 G HA2 0.853 4.810 3.960 -0.003 0.000 0.239 19 G HA3 0.853 4.810 3.960 -0.003 0.000 0.239 19 G C -0.340 174.635 174.900 0.124 0.000 1.402 19 G CA -0.351 44.785 45.100 0.061 0.000 1.046 19 G HN 1.333 nan 8.290 nan 0.000 0.565 20 Y N -3.112 117.170 120.300 -0.030 0.000 2.609 20 Y HA 0.671 5.218 4.550 -0.005 0.000 0.342 20 Y C -0.105 175.769 175.900 -0.044 0.000 1.058 20 Y CA -1.415 56.666 58.100 -0.032 0.000 1.055 20 Y CB 0.563 39.008 38.460 -0.025 0.000 1.292 20 Y HN 0.416 nan 8.280 nan 0.000 0.476 21 T N 1.809 116.387 114.554 0.039 0.000 2.793 21 T HA 0.029 4.377 4.350 -0.003 0.000 0.289 21 T C 0.853 175.533 174.700 -0.033 0.000 0.956 21 T CA -0.043 62.037 62.100 -0.034 0.000 1.177 21 T CB 0.049 68.933 68.868 0.027 0.000 0.897 21 T HN 0.915 nan 8.240 nan 0.000 0.533 22 c N 2.812 121.303 118.600 -0.182 0.000 2.425 22 c HA 0.317 4.885 4.570 -0.003 0.000 0.277 22 c C 1.713 175.807 174.090 0.007 0.000 1.280 22 c CA 0.464 56.709 56.329 -0.140 0.000 1.744 22 c CB -1.655 40.716 42.510 -0.231 0.000 1.989 22 c HN 1.260 nan 8.230 nan 0.000 0.491 23 G N -0.523 108.271 108.800 -0.009 0.000 2.911 23 G HA2 0.382 4.340 3.960 -0.003 0.000 0.686 23 G HA3 0.382 4.340 3.960 -0.003 0.000 0.686 23 G C -0.424 174.472 174.900 -0.006 0.000 1.136 23 G CA -0.493 44.614 45.100 0.011 0.000 0.764 23 G HN 1.044 nan 8.290 nan 0.000 0.626 24 A N 1.636 124.462 122.820 0.010 0.000 2.561 24 A HA 0.509 4.827 4.320 -0.003 0.000 0.251 24 A C 1.397 178.985 177.584 0.006 0.000 1.062 24 A CA 1.323 53.371 52.037 0.018 0.000 0.761 24 A CB -0.587 18.431 19.000 0.030 0.000 0.986 24 A HN 2.196 nan 8.150 nan 0.000 0.510 25 N N 0.167 118.867 118.700 -0.000 0.000 2.741 25 N HA -0.226 4.512 4.740 -0.003 0.000 0.251 25 N C 0.754 176.244 175.510 -0.035 0.000 1.112 25 N CA 1.245 54.289 53.050 -0.010 0.000 0.750 25 N CB -1.593 36.900 38.487 0.010 0.000 1.119 25 N HN 0.976 nan 8.380 nan 0.000 0.561 26 T N -3.910 110.614 114.554 -0.049 0.000 3.148 26 T HA 0.217 4.565 4.350 -0.003 0.000 0.253 26 T C 0.520 175.160 174.700 -0.100 0.000 1.134 26 T CA 0.380 62.453 62.100 -0.044 0.000 1.051 26 T CB 0.412 69.271 68.868 -0.015 0.000 0.959 26 T HN 0.053 nan 8.240 nan 0.000 0.525 27 V N 3.519 123.310 119.914 -0.205 0.000 2.320 27 V HA 0.309 4.427 4.120 -0.003 0.000 0.257 27 V C -1.706 174.069 176.094 -0.531 0.000 0.996 27 V CA -1.573 60.449 62.300 -0.464 0.000 0.928 27 V CB 1.146 32.659 31.823 -0.518 0.000 1.169 27 V HN 0.198 nan 8.190 nan 0.000 0.475 28 P HA -0.098 nan 4.420 nan 0.000 0.237 28 P C 0.993 178.266 177.300 -0.045 0.000 1.178 28 P CA 0.870 63.903 63.100 -0.111 0.000 0.766 28 P CB 0.068 31.770 31.700 0.004 0.000 0.876 29 Y N -1.138 119.189 120.300 0.045 0.000 2.523 29 Y HA 0.327 4.875 4.550 -0.003 0.000 0.279 29 Y C 1.191 177.131 175.900 0.066 0.000 1.139 29 Y CA -0.965 57.166 58.100 0.053 0.000 1.296 29 Y CB -1.332 37.155 38.460 0.045 0.000 1.045 29 Y HN -0.151 nan 8.280 nan 0.000 0.538 30 Q N 2.833 122.508 119.800 -0.209 0.000 2.297 30 Q HA 0.384 4.722 4.340 -0.003 0.000 0.267 30 Q C -0.411 175.676 176.000 0.146 0.000 1.006 30 Q CA -0.381 55.404 55.803 -0.031 0.000 0.896 30 Q CB 1.066 29.681 28.738 -0.204 0.000 1.186 30 Q HN 0.361 nan 8.270 nan 0.000 0.392 31 V N 1.174 121.213 119.914 0.207 0.000 2.919 31 V HA 0.834 4.952 4.120 -0.003 0.000 0.316 31 V C -0.548 175.717 176.094 0.286 0.000 1.077 31 V CA -0.643 61.784 62.300 0.211 0.000 0.977 31 V CB 1.944 33.835 31.823 0.114 0.000 1.039 31 V HN 0.760 nan 8.190 nan 0.000 0.441 32 S N 3.085 118.857 115.700 0.121 0.000 2.451 32 S HA 0.689 5.157 4.470 -0.003 0.000 0.301 32 S C -0.653 173.828 174.600 -0.200 0.000 1.116 32 S CA -0.762 57.418 58.200 -0.033 0.000 1.093 32 S CB 0.588 63.548 63.200 -0.399 0.000 1.017 32 S HN 0.792 nan 8.310 nan 0.000 0.482 33 L N 5.229 126.206 121.223 -0.410 0.000 2.276 33 L HA 0.525 4.863 4.340 -0.003 0.000 0.286 33 L C 0.682 177.119 176.870 -0.721 0.000 1.061 33 L CA -0.670 53.801 54.840 -0.614 0.000 0.807 33 L CB 0.837 42.348 42.059 -0.913 0.000 1.177 33 L HN 0.690 nan 8.230 nan 0.000 0.429 38 G N 0.540 109.087 108.800 -0.422 0.000 2.218 38 G HA2 -0.060 3.898 3.960 -0.003 0.000 0.216 38 G HA3 -0.060 3.898 3.960 -0.003 0.000 0.216 38 G C -0.212 174.665 174.900 -0.038 0.000 0.994 38 G CA 0.588 45.576 45.100 -0.187 0.000 0.637 38 G HN 1.969 nan 8.290 nan 0.000 0.505 39 Y N -2.330 117.945 120.300 -0.042 0.000 2.638 39 Y HA 0.667 5.215 4.550 -0.003 0.000 0.334 39 Y C -0.425 175.484 175.900 0.015 0.000 1.182 39 Y CA -1.310 56.771 58.100 -0.031 0.000 1.102 39 Y CB 0.052 38.496 38.460 -0.026 0.000 1.343 39 Y HN 0.475 nan 8.280 nan 0.000 0.463 40 H N 2.694 121.768 119.070 0.007 0.000 2.964 40 H HA 0.296 4.850 4.556 -0.003 0.000 0.328 40 H C -0.052 175.365 175.328 0.148 0.000 1.030 40 H CA 0.630 56.624 56.048 -0.091 0.000 1.445 40 H CB 0.537 30.186 29.762 -0.190 0.000 1.449 40 H HN 0.676 nan 8.280 nan 0.000 0.581 41 F N 0.994 120.628 119.950 -0.527 0.000 2.831 41 F HA 0.444 4.969 4.527 -0.003 0.000 0.334 41 F C -0.563 175.002 175.800 -0.392 0.000 1.071 41 F CA -0.735 57.091 58.000 -0.291 0.000 1.172 41 F CB -0.002 38.966 39.000 -0.053 0.000 1.054 41 F HN 0.470 nan 8.300 nan 0.000 0.572 42 c N 0.656 118.562 118.600 -1.157 0.000 3.307 42 c HA 0.723 5.291 4.570 -0.003 0.000 0.333 42 c C 0.670 174.524 174.090 -0.393 0.000 1.291 42 c CA -0.667 55.317 56.329 -0.574 0.000 1.273 42 c CB 1.108 43.358 42.510 -0.433 0.000 1.580 42 c HN 0.700 nan 8.230 nan 0.000 0.481 43 G N 0.138 108.929 108.800 -0.016 0.000 2.557 43 G HA2 0.759 4.717 3.960 -0.003 0.000 0.292 43 G HA3 0.759 4.717 3.960 -0.003 0.000 0.292 43 G C -0.132 174.787 174.900 0.031 0.000 1.237 43 G CA 0.332 45.515 45.100 0.139 0.000 0.978 43 G HN 1.446 nan 8.290 nan 0.000 0.498 44 G N -1.880 106.977 108.800 0.095 0.000 2.559 44 G HA2 0.526 4.484 3.960 -0.003 0.000 0.291 44 G HA3 0.526 4.484 3.960 -0.003 0.000 0.291 44 G C -1.368 173.619 174.900 0.144 0.000 1.424 44 G CA -0.334 44.817 45.100 0.085 0.000 0.786 44 G HN 0.864 nan 8.290 nan 0.000 0.485 45 S N -0.477 115.314 115.700 0.150 0.000 2.594 45 S HA 0.487 4.955 4.470 -0.003 0.000 0.296 45 S C -0.752 173.951 174.600 0.172 0.000 1.124 45 S CA -0.491 57.830 58.200 0.201 0.000 1.011 45 S CB 1.681 64.990 63.200 0.183 0.000 1.016 45 S HN 0.734 nan 8.310 nan 0.000 0.485 46 L N 4.936 126.275 121.223 0.193 0.000 2.418 46 L HA 0.411 4.749 4.340 -0.003 0.000 0.274 46 L C 0.608 177.563 176.870 0.142 0.000 1.135 46 L CA 0.363 55.299 54.840 0.161 0.000 0.870 46 L CB 0.109 42.261 42.059 0.155 0.000 1.154 46 L HN 0.820 nan 8.230 nan 0.000 0.462 47 I N 0.838 121.490 120.570 0.137 0.000 4.181 47 I HA 0.443 4.611 4.170 -0.003 0.000 0.331 47 I C -0.103 176.073 176.117 0.099 0.000 1.312 47 I CA -0.192 61.166 61.300 0.097 0.000 1.146 47 I CB 0.031 38.076 38.000 0.074 0.000 1.074 47 I HN 0.688 nan 8.210 nan 0.000 0.402 48 N N -0.250 118.534 118.700 0.141 0.000 3.308 48 N HA 0.120 4.858 4.740 -0.003 0.000 0.276 48 N C 0.443 176.031 175.510 0.130 0.000 1.533 48 N CA -0.083 53.044 53.050 0.128 0.000 0.878 48 N CB 0.478 39.047 38.487 0.136 0.000 1.566 48 N HN -0.099 nan 8.380 nan 0.000 0.546 49 S N -1.564 114.197 115.700 0.101 0.000 2.500 49 S HA -0.129 4.339 4.470 -0.003 0.000 0.239 49 S C 0.723 175.346 174.600 0.040 0.000 0.989 49 S CA 1.121 59.360 58.200 0.065 0.000 0.951 49 S CB -0.501 62.726 63.200 0.046 0.000 0.759 49 S HN 0.618 nan 8.310 nan 0.000 0.523 50 Q N -1.285 118.552 119.800 0.063 0.000 2.214 50 Q HA 0.320 4.658 4.340 -0.003 0.000 0.229 50 Q C -1.094 174.729 176.000 -0.295 0.000 0.835 50 Q CA -0.182 55.551 55.803 -0.117 0.000 0.953 50 Q CB 0.625 29.275 28.738 -0.146 0.000 1.131 50 Q HN 0.634 nan 8.270 nan 0.000 0.501 51 W N 0.018 121.321 121.300 0.005 0.000 3.022 51 W HA 0.564 5.222 4.660 -0.003 0.000 0.335 51 W C -1.042 175.486 176.519 0.016 0.000 1.133 51 W CA -0.680 56.666 57.345 0.001 0.000 1.219 51 W CB 1.450 30.899 29.460 -0.019 0.000 1.409 51 W HN -0.370 nan 8.180 nan 0.000 0.507 52 V N 3.137 123.216 119.914 0.276 0.000 2.628 52 V HA 0.526 4.644 4.120 -0.003 0.000 0.306 52 V C -0.576 175.636 176.094 0.197 0.000 1.045 52 V CA -1.126 61.287 62.300 0.188 0.000 0.905 52 V CB 1.826 33.717 31.823 0.113 0.000 0.997 52 V HN 0.287 nan 8.190 nan 0.000 0.436 53 V N 3.618 123.624 119.914 0.153 0.000 2.439 53 V HA 0.671 4.789 4.120 -0.003 0.000 0.282 53 V C 0.225 176.379 176.094 0.100 0.000 1.039 53 V CA 0.273 62.652 62.300 0.132 0.000 0.913 53 V CB 1.549 33.443 31.823 0.118 0.000 0.983 53 V HN 0.962 nan 8.190 nan 0.000 0.460 54 S N 3.046 118.791 115.700 0.074 0.000 2.794 54 S HA 0.851 5.319 4.470 -0.003 0.000 0.299 54 S C -0.428 174.156 174.600 -0.026 0.000 1.179 54 S CA -0.020 58.192 58.200 0.020 0.000 0.838 54 S CB 1.757 64.956 63.200 -0.003 0.000 1.206 54 S HN 1.075 nan 8.310 nan 0.000 0.523 55 A N 0.891 123.650 122.820 -0.102 0.000 2.401 55 A HA 0.653 4.971 4.320 -0.003 0.000 0.259 55 A C 1.272 178.682 177.584 -0.291 0.000 1.103 55 A CA 0.273 52.191 52.037 -0.200 0.000 0.789 55 A CB 0.011 18.839 19.000 -0.286 0.000 1.035 55 A HN 1.305 nan 8.150 nan 0.000 0.491 56 A N 1.563 124.132 122.820 -0.418 0.000 1.978 56 A HA -0.182 4.136 4.320 -0.003 0.000 0.220 56 A C 1.777 178.998 177.584 -0.604 0.000 1.170 56 A CA 1.792 53.446 52.037 -0.637 0.000 0.636 56 A CB -0.947 17.297 19.000 -1.261 0.000 0.810 56 A HN 1.108 nan 8.150 nan 0.000 0.448 57 H N -2.123 116.598 119.070 -0.581 0.000 2.559 57 H HA -0.003 4.552 4.556 -0.003 0.000 0.273 57 H C 1.207 176.503 175.328 -0.053 0.000 1.000 57 H CA 1.214 57.079 56.048 -0.306 0.000 1.195 57 H CB -0.555 28.876 29.762 -0.552 0.000 1.368 57 H HN 0.406 nan 8.280 nan 0.000 0.592 58 c N 1.057 119.467 118.600 -0.316 0.000 2.697 58 c HA 0.074 4.642 4.570 -0.003 0.000 0.267 58 c C 0.812 174.950 174.090 0.081 0.000 1.278 58 c CA -0.717 55.572 56.329 -0.066 0.000 1.708 58 c CB -2.137 40.320 42.510 -0.088 0.000 1.860 58 c HN 0.581 nan 8.230 nan 0.000 0.589 59 Y N 4.242 124.506 120.300 -0.059 0.000 2.811 59 Y HA 0.281 4.829 4.550 -0.003 0.000 0.334 59 Y C 0.463 176.333 175.900 -0.050 0.000 1.247 59 Y CA 0.560 58.640 58.100 -0.033 0.000 1.526 59 Y CB 0.054 38.483 38.460 -0.052 0.000 1.284 59 Y HN 0.518 nan 8.280 nan 0.000 0.586 60 K N 2.452 122.183 120.400 -1.115 0.000 2.615 60 K HA 0.571 4.889 4.320 -0.003 0.000 0.291 60 K C -1.264 174.791 176.600 -0.908 0.000 1.017 60 K CA -0.684 54.924 56.287 -1.131 0.000 0.882 60 K CB 0.646 32.728 32.500 -0.696 0.000 1.522 60 K HN 0.583 nan 8.250 nan 0.000 0.412 61 S N -0.635 114.726 115.700 -0.565 0.000 2.632 61 S HA 0.548 5.016 4.470 -0.003 0.000 0.267 61 S C 0.914 175.384 174.600 -0.217 0.000 1.276 61 S CA 0.178 58.219 58.200 -0.264 0.000 0.998 61 S CB 0.667 63.788 63.200 -0.131 0.000 0.953 61 S HN 1.700 nan 8.310 nan 0.000 0.547 62 G N 0.804 109.526 108.800 -0.131 0.000 2.225 62 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.264 62 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.264 62 G C -0.154 174.674 174.900 -0.119 0.000 1.060 62 G CA 0.066 45.095 45.100 -0.118 0.000 0.833 62 G HN 0.821 nan 8.290 nan 0.000 0.498 63 I N 0.113 120.635 120.570 -0.081 0.000 2.441 63 I HA 0.289 4.457 4.170 -0.003 0.000 0.287 63 I C 0.691 176.779 176.117 -0.048 0.000 1.049 63 I CA -0.183 61.103 61.300 -0.023 0.000 1.381 63 I CB 1.490 39.513 38.000 0.038 0.000 1.409 63 I HN 0.279 nan 8.210 nan 0.000 0.523 64 Q N 5.784 125.543 119.800 -0.069 0.000 2.322 64 Q HA 0.440 4.778 4.340 -0.003 0.000 0.265 64 Q C -1.436 174.499 176.000 -0.107 0.000 0.985 64 Q CA -0.713 55.034 55.803 -0.093 0.000 0.849 64 Q CB 2.020 30.674 28.738 -0.140 0.000 1.274 64 Q HN 0.503 nan 8.270 nan 0.000 0.449 65 V N 4.951 124.825 119.914 -0.067 0.000 2.461 65 V HA 0.393 4.511 4.120 -0.003 0.000 0.275 65 V C -0.056 176.030 176.094 -0.015 0.000 1.047 65 V CA -0.283 61.986 62.300 -0.052 0.000 0.955 65 V CB 1.149 32.961 31.823 -0.019 0.000 0.988 65 V HN 0.728 nan 8.190 nan 0.000 0.471 66 R N 5.003 125.484 120.500 -0.032 0.000 2.360 66 R HA 0.648 4.986 4.340 -0.003 0.000 0.318 66 R C -1.266 175.098 176.300 0.107 0.000 0.950 66 R CA -0.602 55.539 56.100 0.068 0.000 0.837 66 R CB 1.402 31.625 30.300 -0.129 0.000 1.165 66 R HN 0.507 nan 8.270 nan 0.000 0.458 70 E N 0.544 120.849 120.200 0.174 0.000 2.331 70 E HA 0.366 4.714 4.350 -0.003 0.000 0.272 70 E C 0.083 176.870 176.600 0.310 0.000 1.036 70 E CA -0.176 56.348 56.400 0.207 0.000 0.864 70 E CB 2.532 32.306 29.700 0.122 0.000 1.035 70 E HN 0.221 nan 8.360 nan 0.000 0.408 71 D N 1.077 121.627 120.400 0.251 0.000 3.061 71 D HA -0.061 4.577 4.640 -0.003 0.000 0.243 71 D C 0.011 176.516 176.300 0.341 0.000 1.572 71 D CA -0.100 54.073 54.000 0.288 0.000 1.269 71 D CB 0.203 41.087 40.800 0.140 0.000 1.023 71 D HN 0.229 nan 8.370 nan 0.000 0.280 72 N N 1.199 120.009 118.700 0.182 0.000 2.416 72 N HA 0.032 4.770 4.740 -0.003 0.000 0.265 72 N C 1.138 176.665 175.510 0.030 0.000 1.195 72 N CA 0.033 53.160 53.050 0.128 0.000 0.943 72 N CB 0.452 38.989 38.487 0.082 0.000 1.115 72 N HN 0.424 nan 8.380 nan 0.000 0.481 73 I N 0.291 120.793 120.570 -0.114 0.000 3.444 73 I HA 0.079 4.247 4.170 -0.003 0.000 0.287 73 I C 0.545 176.576 176.117 -0.143 0.000 1.302 73 I CA 0.396 61.529 61.300 -0.278 0.000 1.368 73 I CB -0.075 37.517 38.000 -0.680 0.000 1.048 73 I HN 0.175 nan 8.210 nan 0.000 0.487 74 N N 0.880 119.543 118.700 -0.061 0.000 2.236 74 N HA 0.251 4.989 4.740 -0.003 0.000 0.196 74 N C -0.410 175.106 175.510 0.010 0.000 1.114 74 N CA 0.288 53.325 53.050 -0.023 0.000 0.859 74 N CB 1.555 40.037 38.487 -0.009 0.000 0.982 74 N HN 0.181 nan 8.380 nan 0.000 0.493 75 V N 1.012 120.941 119.914 0.025 0.000 2.686 75 V HA 0.313 4.431 4.120 -0.003 0.000 0.306 75 V C -0.040 176.085 176.094 0.051 0.000 1.065 75 V CA -0.919 61.403 62.300 0.036 0.000 0.894 75 V CB 2.640 34.483 31.823 0.033 0.000 1.004 75 V HN -0.299 nan 8.190 nan 0.000 0.424 76 V N 4.236 124.178 119.914 0.048 0.000 2.387 76 V HA 0.205 4.323 4.120 -0.003 0.000 0.260 76 V C 0.968 177.067 176.094 0.009 0.000 1.054 76 V CA 0.223 62.542 62.300 0.032 0.000 0.967 76 V CB 0.552 32.384 31.823 0.014 0.000 1.036 76 V HN 1.025 nan 8.190 nan 0.000 0.481 77 E N 3.467 123.672 120.200 0.009 0.000 2.481 77 E HA 0.286 4.634 4.350 -0.003 0.000 0.198 77 E C 1.570 178.164 176.600 -0.010 0.000 1.027 77 E CA 0.546 56.951 56.400 0.007 0.000 0.900 77 E CB 0.760 30.475 29.700 0.025 0.000 0.993 77 E HN 1.022 nan 8.360 nan 0.000 0.482 78 G N 1.759 110.538 108.800 -0.035 0.000 2.179 78 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.220 78 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.220 78 G C 0.486 175.354 174.900 -0.052 0.000 0.990 78 G CA -0.063 45.008 45.100 -0.048 0.000 0.646 78 G HN 0.192 nan 8.290 nan 0.000 0.517 79 N N 0.481 119.155 118.700 -0.043 0.000 2.197 79 N HA 0.177 4.915 4.740 -0.003 0.000 0.228 79 N C 0.089 175.568 175.510 -0.052 0.000 1.212 79 N CA 0.049 53.077 53.050 -0.037 0.000 0.883 79 N CB 0.826 39.309 38.487 -0.007 0.000 1.107 79 N HN 0.534 nan 8.380 nan 0.000 0.519 80 E N 1.126 121.262 120.200 -0.107 0.000 2.390 80 E HA 0.174 4.522 4.350 -0.003 0.000 0.261 80 E C -0.156 176.314 176.600 -0.217 0.000 1.076 80 E CA 0.363 56.672 56.400 -0.152 0.000 0.905 80 E CB 0.850 30.358 29.700 -0.320 0.000 0.984 80 E HN 0.058 nan 8.360 nan 0.000 0.427 81 Q N 1.675 121.409 119.800 -0.109 0.000 2.310 81 Q HA 0.363 4.701 4.340 -0.003 0.000 0.270 81 Q C -1.242 174.830 176.000 0.119 0.000 1.025 81 Q CA -0.639 55.116 55.803 -0.080 0.000 0.772 81 Q CB 1.226 29.956 28.738 -0.013 0.000 1.253 81 Q HN 0.359 nan 8.270 nan 0.000 0.450 82 F N 3.448 123.378 119.950 -0.033 0.000 2.385 82 F HA 0.536 5.065 4.527 0.004 0.000 0.360 82 F C 0.039 175.814 175.800 -0.042 0.000 1.122 82 F CA -1.227 56.747 58.000 -0.043 0.000 1.090 82 F CB 0.538 39.510 39.000 -0.046 0.000 1.150 82 F HN 0.337 nan 8.300 nan 0.000 0.472 83 I N 1.997 122.645 120.570 0.130 0.000 2.533 83 I HA 0.262 4.430 4.170 -0.003 0.000 0.290 83 I C -0.127 175.991 176.117 0.002 0.000 1.056 83 I CA -0.587 60.740 61.300 0.044 0.000 1.057 83 I CB 2.176 40.184 38.000 0.013 0.000 1.240 83 I HN 0.321 nan 8.210 nan 0.000 0.423 84 S N 3.643 119.335 115.700 -0.015 0.000 2.576 84 S HA 0.466 4.934 4.470 -0.003 0.000 0.276 84 S C 0.341 174.908 174.600 -0.056 0.000 1.339 84 S CA -0.669 57.509 58.200 -0.037 0.000 1.039 84 S CB 1.237 64.415 63.200 -0.037 0.000 0.902 84 S HN 0.689 nan 8.310 nan 0.000 0.516 85 A N 1.873 124.658 122.820 -0.058 0.000 2.440 85 A HA 0.390 4.708 4.320 -0.003 0.000 0.251 85 A C 1.201 178.740 177.584 -0.075 0.000 1.089 85 A CA -0.228 51.766 52.037 -0.073 0.000 0.779 85 A CB 0.084 19.058 19.000 -0.044 0.000 1.022 85 A HN 0.916 nan 8.150 nan 0.000 0.492 86 S N 0.999 116.634 115.700 -0.109 0.000 2.503 86 S HA 0.217 4.685 4.470 -0.003 0.000 0.215 86 S C 0.394 174.956 174.600 -0.063 0.000 1.003 86 S CA 0.457 58.604 58.200 -0.088 0.000 0.910 86 S CB -0.277 62.855 63.200 -0.113 0.000 0.790 86 S HN 0.964 nan 8.310 nan 0.000 0.514 87 K N -0.301 120.056 120.400 -0.072 0.000 2.587 87 K HA 0.623 4.941 4.320 -0.003 0.000 0.276 87 K C -1.773 174.851 176.600 0.040 0.000 0.956 87 K CA -0.657 55.628 56.287 -0.002 0.000 0.857 87 K CB 1.336 33.842 32.500 0.009 0.000 1.431 87 K HN -0.067 nan 8.250 nan 0.000 0.420 88 S N 1.379 117.150 115.700 0.118 0.000 2.526 88 S HA 0.630 5.098 4.470 -0.003 0.000 0.293 88 S C -0.909 173.797 174.600 0.175 0.000 1.092 88 S CA -0.797 57.510 58.200 0.180 0.000 0.980 88 S CB 0.819 64.175 63.200 0.260 0.000 1.048 88 S HN 0.512 nan 8.310 nan 0.000 0.483 89 I N 2.387 123.081 120.570 0.206 0.000 2.503 89 I HA 0.300 4.468 4.170 -0.003 0.000 0.282 89 I C -0.701 175.556 176.117 0.233 0.000 1.059 89 I CA -0.678 60.740 61.300 0.197 0.000 1.081 89 I CB 1.667 39.800 38.000 0.222 0.000 1.210 89 I HN 0.266 nan 8.210 nan 0.000 0.450 90 V N 5.131 125.106 119.914 0.101 0.000 2.686 90 V HA 0.082 4.200 4.120 -0.003 0.000 0.295 90 V C 0.780 176.926 176.094 0.087 0.000 1.055 90 V CA -0.343 61.981 62.300 0.040 0.000 1.050 90 V CB 0.841 32.597 31.823 -0.113 0.000 0.984 90 V HN 0.622 nan 8.190 nan 0.000 0.482 91 H N 7.855 126.843 119.070 -0.137 0.000 3.115 91 H HA -0.010 4.544 4.556 -0.004 0.000 0.324 91 H C -1.376 173.840 175.328 -0.186 0.000 1.007 91 H CA -0.681 55.100 56.048 -0.444 0.000 1.385 91 H CB 1.492 30.859 29.762 -0.659 0.000 1.351 91 H HN 0.434 nan 8.280 nan 0.000 0.592 92 P HA -0.088 nan 4.420 nan 0.000 0.219 92 P C 0.672 177.933 177.300 -0.065 0.000 1.146 92 P CA 0.944 63.907 63.100 -0.228 0.000 0.808 92 P CB 0.393 31.931 31.700 -0.269 0.000 0.779 93 S N -1.987 113.746 115.700 0.055 0.000 2.572 93 S HA 0.073 4.541 4.470 -0.003 0.000 0.228 93 S C 0.299 174.999 174.600 0.168 0.000 0.963 93 S CA -0.603 57.682 58.200 0.143 0.000 0.939 93 S CB -0.832 62.477 63.200 0.182 0.000 0.804 93 S HN 0.099 nan 8.310 nan 0.000 0.480 94 Y N 4.146 124.478 120.300 0.053 0.000 2.721 94 Y HA 0.138 4.686 4.550 -0.003 0.000 0.329 94 Y C 0.201 176.095 175.900 -0.011 0.000 1.211 94 Y CA -0.395 57.699 58.100 -0.010 0.000 1.512 94 Y CB 0.134 38.569 38.460 -0.041 0.000 1.249 94 Y HN 0.069 nan 8.280 nan 0.000 0.549 95 N N 3.822 122.162 118.700 -0.601 0.000 2.476 95 N HA 0.061 4.799 4.740 -0.003 0.000 0.257 95 N C 0.265 175.261 175.510 -0.856 0.000 0.970 95 N CA 0.318 53.022 53.050 -0.577 0.000 0.938 95 N CB 1.322 39.660 38.487 -0.249 0.000 1.144 95 N HN 0.779 nan 8.380 nan 0.000 0.500 96 S N 2.301 117.530 115.700 -0.785 0.000 2.515 96 S HA -0.121 4.347 4.470 -0.003 0.000 0.231 96 S C 1.267 175.840 174.600 -0.044 0.000 0.987 96 S CA 0.761 58.716 58.200 -0.408 0.000 0.936 96 S CB -0.137 62.982 63.200 -0.136 0.000 0.766 96 S HN 0.786 nan 8.310 nan 0.000 0.528 97 E N 1.855 121.972 120.200 -0.139 0.000 2.086 97 E HA -0.091 4.257 4.350 -0.003 0.000 0.190 97 E C 1.826 178.285 176.600 -0.234 0.000 0.975 97 E CA 1.344 57.656 56.400 -0.146 0.000 0.813 97 E CB -0.839 28.779 29.700 -0.136 0.000 0.768 97 E HN 0.646 nan 8.360 nan 0.000 0.457 98 T N -3.617 110.809 114.554 -0.213 0.000 3.044 98 T HA 0.019 4.367 4.350 -0.003 0.000 0.250 98 T C 0.044 174.601 174.700 -0.238 0.000 1.081 98 T CA -0.069 61.858 62.100 -0.287 0.000 1.040 98 T CB -0.223 68.536 68.868 -0.181 0.000 0.962 98 T HN 0.189 nan 8.240 nan 0.000 0.506 99 Y N 0.748 120.870 120.300 -0.297 0.000 4.324 99 Y HA -0.176 4.372 4.550 -0.003 0.000 0.224 99 Y C 0.514 176.447 175.900 0.055 0.000 1.113 99 Y CA -0.413 57.648 58.100 -0.064 0.000 1.887 99 Y CB -2.919 35.466 38.460 -0.125 0.000 1.602 99 Y HN 0.400 nan 8.280 nan 0.000 0.654 100 N N 2.685 121.453 118.700 0.114 0.000 2.447 100 N HA 0.054 4.792 4.740 -0.003 0.000 0.263 100 N C 0.363 175.953 175.510 0.133 0.000 1.226 100 N CA 1.089 54.204 53.050 0.108 0.000 0.906 100 N CB 0.065 38.577 38.487 0.041 0.000 1.060 100 N HN 0.310 nan 8.380 nan 0.000 0.468 101 N N 1.181 119.948 118.700 0.112 0.000 2.780 101 N HA -0.218 4.520 4.740 -0.003 0.000 0.247 101 N C -1.311 174.154 175.510 -0.075 0.000 1.076 101 N CA 0.391 53.399 53.050 -0.071 0.000 0.688 101 N CB -1.088 37.317 38.487 -0.136 0.000 0.957 101 N HN 0.646 nan 8.380 nan 0.000 0.551 102 D N 1.391 121.786 120.400 -0.008 0.000 2.551 102 D HA 0.444 5.082 4.640 -0.003 0.000 0.223 102 D C -0.008 176.157 176.300 -0.225 0.000 1.144 102 D CA 0.067 54.023 54.000 -0.073 0.000 1.025 102 D CB -0.180 40.675 40.800 0.093 0.000 1.085 102 D HN 0.497 nan 8.370 nan 0.000 0.506 103 I N 2.250 122.615 120.570 -0.341 0.000 2.752 103 I HA 0.414 4.582 4.170 -0.003 0.000 0.295 103 I C -1.572 174.472 176.117 -0.122 0.000 1.219 103 I CA -0.890 60.254 61.300 -0.260 0.000 1.030 103 I CB 1.520 39.252 38.000 -0.448 0.000 1.259 103 I HN 0.192 nan 8.210 nan 0.000 0.423 104 M N 6.576 126.200 119.600 0.041 0.000 2.520 104 M HA 0.589 5.067 4.480 -0.003 0.000 0.283 104 M C -2.328 174.112 176.300 0.234 0.000 1.237 104 M CA -0.796 54.607 55.300 0.172 0.000 0.885 104 M CB 2.371 35.012 32.600 0.069 0.000 1.727 104 M HN 0.417 nan 8.290 nan 0.000 0.468 105 L N 3.014 124.409 121.223 0.286 0.000 2.334 105 L HA 0.711 5.049 4.340 -0.003 0.000 0.276 105 L C -1.052 176.021 176.870 0.340 0.000 1.014 105 L CA -0.738 54.272 54.840 0.283 0.000 0.815 105 L CB 2.150 44.299 42.059 0.149 0.000 1.268 105 L HN 0.697 nan 8.230 nan 0.000 0.428 106 I N 2.770 123.536 120.570 0.327 0.000 2.466 106 I HA 0.333 4.501 4.170 -0.003 0.000 0.289 106 I C -0.366 175.715 176.117 -0.060 0.000 1.026 106 I CA -0.640 60.746 61.300 0.144 0.000 1.078 106 I CB 2.106 40.155 38.000 0.082 0.000 1.249 106 I HN 0.502 nan 8.210 nan 0.000 0.429 107 K N 6.612 126.760 120.400 -0.420 0.000 2.201 107 K HA 0.558 4.876 4.320 -0.003 0.000 0.278 107 K C -0.897 175.424 176.600 -0.466 0.000 1.027 107 K CA -0.559 55.163 56.287 -0.941 0.000 0.909 107 K CB 1.010 32.770 32.500 -1.234 0.000 1.062 107 K HN 0.533 nan 8.250 nan 0.000 0.465 108 L N 4.092 125.059 121.223 -0.425 0.000 2.349 108 L HA 0.163 4.501 4.340 -0.003 0.000 0.275 108 L C 1.742 178.486 176.870 -0.209 0.000 1.115 108 L CA -0.160 54.541 54.840 -0.231 0.000 0.820 108 L CB 1.056 43.020 42.059 -0.160 0.000 1.135 108 L HN 0.842 nan 8.230 nan 0.000 0.445 109 K N 1.964 122.283 120.400 -0.135 0.000 2.147 109 K HA -0.054 4.264 4.320 -0.003 0.000 0.205 109 K C 0.906 177.453 176.600 -0.088 0.000 1.049 109 K CA 1.529 57.753 56.287 -0.105 0.000 0.936 109 K CB -0.402 32.056 32.500 -0.069 0.000 0.722 109 K HN 0.794 nan 8.250 nan 0.000 0.446 110 S N -1.936 113.717 115.700 -0.079 0.000 2.549 110 S HA 0.721 5.189 4.470 -0.003 0.000 0.280 110 S C -0.170 174.395 174.600 -0.060 0.000 1.109 110 S CA -0.446 57.718 58.200 -0.060 0.000 0.905 110 S CB 1.779 64.957 63.200 -0.038 0.000 1.081 110 S HN 0.877 nan 8.310 nan 0.000 0.477 111 A N 1.785 124.577 122.820 -0.046 0.000 2.498 111 A HA 0.637 4.955 4.320 -0.003 0.000 0.239 111 A C 0.866 178.439 177.584 -0.018 0.000 1.068 111 A CA 0.010 52.028 52.037 -0.033 0.000 0.766 111 A CB -0.639 18.352 19.000 -0.014 0.000 1.003 111 A HN 1.746 nan 8.150 nan 0.000 0.497 112 A N 2.182 124.997 122.820 -0.008 0.000 2.445 112 A HA 0.461 4.779 4.320 -0.003 0.000 0.242 112 A C 0.851 178.440 177.584 0.009 0.000 1.075 112 A CA 0.444 52.484 52.037 0.005 0.000 0.777 112 A CB 0.043 19.056 19.000 0.021 0.000 1.013 112 A HN 1.392 nan 8.150 nan 0.000 0.493 113 S N 2.108 117.812 115.700 0.006 0.000 2.400 113 S HA 0.407 4.875 4.470 -0.003 0.000 0.295 113 S C -0.122 174.486 174.600 0.014 0.000 1.113 113 S CA -0.505 57.699 58.200 0.006 0.000 1.064 113 S CB -0.984 62.214 63.200 -0.003 0.000 0.990 113 S HN 0.474 nan 8.310 nan 0.000 0.502 114 L N 5.679 126.914 121.223 0.021 0.000 2.380 114 L HA 0.437 4.775 4.340 -0.003 0.000 0.273 114 L C 0.403 177.287 176.870 0.024 0.000 1.138 114 L CA -0.462 54.395 54.840 0.029 0.000 0.832 114 L CB 0.355 42.436 42.059 0.036 0.000 1.124 114 L HN 0.810 nan 8.230 nan 0.000 0.454 115 N N -0.962 117.754 118.700 0.027 0.000 3.364 115 N HA 0.138 4.876 4.740 -0.003 0.000 0.294 115 N C 0.155 175.681 175.510 0.027 0.000 1.562 115 N CA -0.253 52.810 53.050 0.022 0.000 0.862 115 N CB 0.555 39.050 38.487 0.013 0.000 1.691 115 N HN 0.289 nan 8.380 nan 0.000 0.572 116 S N -1.227 114.487 115.700 0.023 0.000 2.515 116 S HA 0.036 4.504 4.470 -0.003 0.000 0.231 116 S C 1.103 175.720 174.600 0.027 0.000 0.987 116 S CA 0.418 58.634 58.200 0.027 0.000 0.936 116 S CB -0.380 62.833 63.200 0.022 0.000 0.766 116 S HN 0.551 nan 8.310 nan 0.000 0.528 117 R N 0.020 120.534 120.500 0.023 0.000 2.308 117 R HA 0.333 4.671 4.340 -0.003 0.000 0.202 117 R C -0.697 175.619 176.300 0.028 0.000 0.898 117 R CA 0.170 56.282 56.100 0.020 0.000 1.046 117 R CB 0.745 31.055 30.300 0.017 0.000 1.026 117 R HN 0.266 nan 8.270 nan 0.000 0.512 118 V N 1.192 121.128 119.914 0.037 0.000 2.398 118 V HA 0.592 4.710 4.120 -0.003 0.000 0.282 118 V C -0.842 175.291 176.094 0.064 0.000 1.014 118 V CA -0.736 61.593 62.300 0.050 0.000 0.838 118 V CB 1.323 33.171 31.823 0.041 0.000 1.018 118 V HN 0.159 nan 8.190 nan 0.000 0.432 119 A N 3.273 126.148 122.820 0.093 0.000 2.515 119 A HA 0.907 5.225 4.320 -0.003 0.000 0.298 119 A C -0.076 177.601 177.584 0.156 0.000 1.059 119 A CA -0.392 51.711 52.037 0.110 0.000 0.698 119 A CB 2.002 21.071 19.000 0.114 0.000 1.289 119 A HN 0.919 nan 8.150 nan 0.000 0.404 120 S N 0.626 116.399 115.700 0.123 0.000 2.601 120 S HA 0.657 5.125 4.470 -0.003 0.000 0.271 120 S C -0.170 174.481 174.600 0.086 0.000 1.305 120 S CA -0.295 57.975 58.200 0.116 0.000 1.022 120 S CB 0.941 64.190 63.200 0.081 0.000 0.940 120 S HN 1.218 nan 8.310 nan 0.000 0.525 121 I N 1.371 121.949 120.570 0.013 0.000 2.441 121 I HA 0.471 4.639 4.170 -0.003 0.000 0.295 121 I C 0.024 176.085 176.117 -0.093 0.000 0.994 121 I CA -0.149 61.057 61.300 -0.156 0.000 1.144 121 I CB 1.810 39.499 38.000 -0.518 0.000 1.314 121 I HN 0.794 nan 8.210 nan 0.000 0.445 122 S N 6.301 121.948 115.700 -0.089 0.000 2.592 122 S HA 0.493 4.961 4.470 -0.003 0.000 0.271 122 S C -0.113 174.457 174.600 -0.050 0.000 1.326 122 S CA -0.518 57.652 58.200 -0.050 0.000 1.024 122 S CB 0.455 63.631 63.200 -0.040 0.000 0.921 122 S HN 0.480 nan 8.310 nan 0.000 0.527 123 L N 3.184 124.393 121.223 -0.024 0.000 2.418 123 L HA 0.348 4.686 4.340 -0.003 0.000 0.265 123 L C -2.086 174.779 176.870 -0.009 0.000 1.143 123 L CA -2.135 52.700 54.840 -0.007 0.000 0.809 123 L CB 0.184 42.247 42.059 0.007 0.000 1.124 123 L HN 0.367 nan 8.230 nan 0.000 0.456 124 P HA 0.049 nan 4.420 nan 0.000 0.269 124 P C -0.407 176.889 177.300 -0.007 0.000 1.209 124 P CA -0.263 62.831 63.100 -0.009 0.000 0.776 124 P CB 0.467 32.166 31.700 -0.002 0.000 0.876 128 c N 1.734 120.305 118.600 -0.050 0.000 2.649 128 c HA 0.814 5.382 4.570 -0.003 0.000 0.377 128 c C 1.394 175.423 174.090 -0.103 0.000 1.321 128 c CA 0.329 56.611 56.329 -0.078 0.000 2.368 128 c CB -0.109 42.355 42.510 -0.076 0.000 2.597 128 c HN 1.118 nan 8.230 nan 0.000 0.678 129 A N 1.786 124.510 122.820 -0.160 0.000 2.303 129 A HA 0.665 4.983 4.320 -0.003 0.000 0.317 129 A C 0.299 177.777 177.584 -0.177 0.000 1.149 129 A CA -0.154 51.780 52.037 -0.170 0.000 0.822 129 A CB 0.519 19.388 19.000 -0.219 0.000 1.131 129 A HN 1.094 nan 8.150 nan 0.000 0.493 133 G N 0.410 109.177 108.800 -0.055 0.000 2.225 133 G HA2 -0.111 3.847 3.960 -0.003 0.000 0.254 133 G HA3 -0.111 3.847 3.960 -0.003 0.000 0.254 133 G C 0.542 175.410 174.900 -0.054 0.000 0.988 133 G CA 0.760 45.831 45.100 -0.048 0.000 0.625 133 G HN 1.730 nan 8.290 nan 0.000 0.527 134 T N 1.315 115.827 114.554 -0.070 0.000 2.916 134 T HA 0.436 4.784 4.350 -0.003 0.000 0.303 134 T C 0.387 175.048 174.700 -0.065 0.000 1.025 134 T CA 0.483 62.541 62.100 -0.070 0.000 1.142 134 T CB 1.470 70.281 68.868 -0.095 0.000 0.947 134 T HN 0.434 nan 8.240 nan 0.000 0.544 135 Q N 1.181 120.955 119.800 -0.043 0.000 2.259 135 Q HA 0.474 4.812 4.340 -0.003 0.000 0.249 135 Q C -0.944 175.040 176.000 -0.026 0.000 0.914 135 Q CA -0.127 55.659 55.803 -0.028 0.000 0.904 135 Q CB 0.567 29.304 28.738 -0.001 0.000 1.213 135 Q HN 0.820 nan 8.270 nan 0.000 0.428 136 c N 2.015 120.604 118.600 -0.019 0.000 3.154 136 c HA 0.661 5.229 4.570 -0.003 0.000 0.312 136 c C -1.276 172.824 174.090 0.017 0.000 1.349 136 c CA -1.006 55.315 56.329 -0.013 0.000 1.518 136 c CB 1.290 43.776 42.510 -0.040 0.000 1.934 136 c HN 0.820 nan 8.230 nan 0.000 0.462 137 L N 2.181 123.422 121.223 0.031 0.000 2.305 137 L HA 0.727 5.065 4.340 -0.003 0.000 0.284 137 L C -0.837 176.051 176.870 0.030 0.000 1.013 137 L CA 0.012 54.883 54.840 0.052 0.000 0.819 137 L CB 0.427 42.539 42.059 0.089 0.000 1.227 137 L HN 0.567 nan 8.230 nan 0.000 0.417 138 I N 4.139 124.711 120.570 0.003 0.000 2.441 138 I HA 0.658 4.826 4.170 -0.003 0.000 0.295 138 I C -0.262 175.830 176.117 -0.043 0.000 0.994 138 I CA -0.341 60.955 61.300 -0.007 0.000 1.144 138 I CB 1.951 39.944 38.000 -0.011 0.000 1.314 138 I HN 0.726 nan 8.210 nan 0.000 0.445 139 S N 3.101 118.768 115.700 -0.054 0.000 2.579 139 S HA 1.004 5.472 4.470 -0.003 0.000 0.272 139 S C -0.552 173.941 174.600 -0.179 0.000 1.141 139 S CA -0.743 57.355 58.200 -0.170 0.000 0.843 139 S CB 2.419 65.472 63.200 -0.247 0.000 1.122 139 S HN 1.147 nan 8.310 nan 0.000 0.468 140 G N -0.361 108.242 108.800 -0.327 0.000 2.316 140 G HA2 0.391 4.349 3.960 -0.003 0.000 0.296 140 G HA3 0.391 4.349 3.960 -0.003 0.000 0.296 140 G C -1.424 173.261 174.900 -0.358 0.000 1.399 140 G CA -0.809 44.130 45.100 -0.269 0.000 0.833 140 G HN 0.641 nan 8.290 nan 0.000 0.565 141 W N 1.242 122.504 121.300 -0.064 0.000 3.194 141 W HA 0.390 5.046 4.660 -0.007 0.000 0.408 141 W C 1.084 177.622 176.519 0.031 0.000 1.072 141 W CA -0.118 57.145 57.345 -0.135 0.000 1.953 141 W CB 0.794 29.977 29.460 -0.461 0.000 1.091 141 W HN 0.803 nan 8.180 nan 0.000 0.699 142 G N 1.240 110.194 108.800 0.256 0.000 2.653 142 G HA2 -0.070 3.888 3.960 -0.003 0.000 0.265 142 G HA3 -0.070 3.888 3.960 -0.003 0.000 0.265 142 G C 0.071 174.984 174.900 0.022 0.000 1.237 142 G CA -0.399 44.863 45.100 0.270 0.000 0.946 142 G HN -0.020 nan 8.290 nan 0.000 0.522 143 N N -1.003 117.560 118.700 -0.229 0.000 2.353 143 N HA -0.006 4.732 4.740 -0.003 0.000 0.248 143 N C 1.431 176.805 175.510 -0.228 0.000 1.240 143 N CA 0.836 53.543 53.050 -0.571 0.000 0.862 143 N CB 0.900 39.073 38.487 -0.523 0.000 1.086 143 N HN 0.474 nan 8.380 nan 0.000 0.453 144 T N -0.832 113.597 114.554 -0.209 0.000 3.054 144 T HA 0.248 4.596 4.350 -0.003 0.000 0.255 144 T C 0.202 174.855 174.700 -0.077 0.000 1.035 144 T CA 0.023 62.062 62.100 -0.102 0.000 0.941 144 T CB 0.023 68.848 68.868 -0.072 0.000 1.026 144 T HN 0.356 nan 8.240 nan 0.000 0.533 145 K N 1.432 121.775 120.400 -0.096 0.000 2.207 145 K HA 0.464 4.782 4.320 -0.003 0.000 0.255 145 K C 0.718 177.295 176.600 -0.038 0.000 0.941 145 K CA -0.300 55.954 56.287 -0.055 0.000 0.825 145 K CB 1.942 34.410 32.500 -0.052 0.000 1.119 145 K HN 0.145 nan 8.250 nan 0.000 0.430 146 S N -0.109 115.581 115.700 -0.016 0.000 2.470 146 S HA -0.069 4.399 4.470 -0.003 0.000 0.225 146 S C 0.880 175.481 174.600 0.002 0.000 1.006 146 S CA 0.053 58.252 58.200 -0.002 0.000 0.934 146 S CB 0.080 63.283 63.200 0.005 0.000 0.778 146 S HN 0.494 nan 8.310 nan 0.000 0.517 147 S N 0.190 115.889 115.700 -0.002 0.000 2.605 147 S HA 0.653 5.121 4.470 -0.003 0.000 0.308 147 S C 0.227 174.827 174.600 -0.000 0.000 1.113 147 S CA 0.113 58.315 58.200 0.003 0.000 1.049 147 S CB 0.746 63.950 63.200 0.005 0.000 1.001 147 S HN 1.564 nan 8.310 nan 0.000 0.480 148 G N 2.855 111.658 108.800 0.006 0.000 2.660 148 G HA2 -0.018 3.940 3.960 -0.003 0.000 0.215 148 G HA3 -0.018 3.940 3.960 -0.003 0.000 0.215 148 G C -0.502 174.393 174.900 -0.009 0.000 1.345 148 G CA -0.303 44.802 45.100 0.008 0.000 0.877 148 G HN 1.363 nan 8.290 nan 0.000 0.549 149 T N 0.114 114.665 114.554 -0.005 0.000 2.928 149 T HA 0.681 5.029 4.350 -0.003 0.000 0.296 149 T C -0.646 174.033 174.700 -0.034 0.000 1.000 149 T CA 0.424 62.508 62.100 -0.026 0.000 0.989 149 T CB 1.601 70.521 68.868 0.086 0.000 1.005 149 T HN 1.508 nan 8.240 nan 0.000 0.442 150 S N 2.657 118.264 115.700 -0.154 0.000 2.649 150 S HA 0.581 5.049 4.470 -0.003 0.000 0.274 150 S C -1.882 172.602 174.600 -0.194 0.000 1.176 150 S CA -0.585 57.572 58.200 -0.071 0.000 0.988 150 S CB 0.522 63.702 63.200 -0.033 0.000 1.071 150 S HN 0.562 nan 8.310 nan 0.000 0.478 151 Y N 4.791 125.121 120.300 0.050 0.000 2.331 151 Y HA 0.516 5.063 4.550 -0.004 0.000 0.338 151 Y C -1.728 174.209 175.900 0.062 0.000 0.992 151 Y CA -1.543 56.595 58.100 0.064 0.000 1.121 151 Y CB 1.377 39.879 38.460 0.071 0.000 1.184 151 Y HN 0.495 nan 8.280 nan 0.000 0.469 152 P HA 0.195 nan 4.420 nan 0.000 0.279 152 P C -0.602 176.828 177.300 0.217 0.000 1.252 152 P CA -0.323 62.869 63.100 0.153 0.000 0.811 152 P CB 1.849 33.606 31.700 0.095 0.000 1.035 153 D N -0.462 120.044 120.400 0.176 0.000 2.392 153 D HA 0.052 4.690 4.640 -0.003 0.000 0.206 153 D C 0.728 177.208 176.300 0.300 0.000 1.046 153 D CA 0.502 54.609 54.000 0.178 0.000 0.865 153 D CB 0.395 41.248 40.800 0.088 0.000 0.969 153 D HN 0.245 nan 8.370 nan 0.000 0.509 154 V N -0.471 119.595 119.914 0.253 0.000 2.837 154 V HA 0.428 4.546 4.120 -0.003 0.000 0.310 154 V C 0.149 176.283 176.094 0.067 0.000 1.059 154 V CA -1.259 61.188 62.300 0.245 0.000 1.004 154 V CB 1.758 33.646 31.823 0.107 0.000 1.045 154 V HN -0.147 nan 8.190 nan 0.000 0.465 155 L N 3.411 124.534 121.223 -0.165 0.000 2.455 155 L HA 0.377 4.715 4.340 -0.003 0.000 0.272 155 L C 0.263 176.857 176.870 -0.460 0.000 1.174 155 L CA 0.663 55.055 54.840 -0.746 0.000 0.869 155 L CB -0.072 41.513 42.059 -0.790 0.000 1.130 155 L HN 0.748 nan 8.230 nan 0.000 0.474 156 K N 4.141 124.256 120.400 -0.476 0.000 2.156 156 K HA 0.518 4.836 4.320 -0.003 0.000 0.254 156 K C -1.062 175.282 176.600 -0.425 0.000 0.950 156 K CA -0.457 55.611 56.287 -0.366 0.000 0.849 156 K CB 1.667 34.025 32.500 -0.237 0.000 1.100 156 K HN 0.588 nan 8.250 nan 0.000 0.434 157 c N 1.829 120.084 118.600 -0.574 0.000 2.634 157 c HA 0.663 5.231 4.570 -0.003 0.000 0.313 157 c C -0.949 172.836 174.090 -0.507 0.000 1.198 157 c CA -0.824 55.130 56.329 -0.625 0.000 1.605 157 c CB 1.259 43.215 42.510 -0.922 0.000 2.196 157 c HN 0.751 nan 8.230 nan 0.000 0.486 158 L N 3.177 124.296 121.223 -0.172 0.000 2.470 158 L HA 0.530 4.868 4.340 -0.003 0.000 0.268 158 L C -1.048 175.904 176.870 0.137 0.000 0.964 158 L CA -0.184 54.689 54.840 0.055 0.000 0.839 158 L CB 1.250 43.350 42.059 0.068 0.000 1.276 158 L HN 0.505 nan 8.230 nan 0.000 0.403 159 K N 4.256 124.798 120.400 0.238 0.000 2.258 159 K HA 0.824 5.142 4.320 -0.003 0.000 0.284 159 K C -0.787 175.950 176.600 0.227 0.000 1.051 159 K CA -0.276 56.127 56.287 0.194 0.000 0.923 159 K CB 1.601 34.214 32.500 0.188 0.000 1.046 159 K HN 0.726 nan 8.250 nan 0.000 0.474 160 A N 4.757 127.637 122.820 0.100 0.000 2.547 160 A HA 0.574 4.892 4.320 -0.003 0.000 0.297 160 A C -2.803 174.708 177.584 -0.122 0.000 1.056 160 A CA -1.376 50.637 52.037 -0.040 0.000 0.688 160 A CB 1.913 20.892 19.000 -0.035 0.000 1.282 160 A HN 0.375 nan 8.150 nan 0.000 0.400 161 P HA 0.502 nan 4.420 nan 0.000 0.284 161 P C -0.460 176.772 177.300 -0.113 0.000 1.258 161 P CA -0.384 62.628 63.100 -0.146 0.000 0.824 161 P CB 0.847 32.455 31.700 -0.153 0.000 1.038 162 I N 2.139 122.670 120.570 -0.065 0.000 2.618 162 I HA 0.015 4.183 4.170 -0.003 0.000 0.284 162 I C 0.893 177.003 176.117 -0.011 0.000 1.146 162 I CA 0.116 61.412 61.300 -0.008 0.000 1.425 162 I CB -0.170 37.758 38.000 -0.121 0.000 1.383 162 I HN 0.117 nan 8.210 nan 0.000 0.562 163 L N 5.604 126.854 121.223 0.046 0.000 2.399 163 L HA 0.319 4.657 4.340 -0.003 0.000 0.265 163 L C 0.688 177.584 176.870 0.044 0.000 1.089 163 L CA -0.626 54.230 54.840 0.028 0.000 0.802 163 L CB 1.229 43.311 42.059 0.039 0.000 1.180 163 L HN 0.675 nan 8.230 nan 0.000 0.454 164 S N -0.860 114.856 115.700 0.025 0.000 2.579 164 S HA 0.017 4.485 4.470 -0.003 0.000 0.275 164 S C 0.583 175.214 174.600 0.052 0.000 1.345 164 S CA -0.743 57.474 58.200 0.028 0.000 1.031 164 S CB 0.866 64.076 63.200 0.017 0.000 0.892 164 S HN 0.599 nan 8.310 nan 0.000 0.529 165 D N 1.636 122.068 120.400 0.053 0.000 2.149 165 D HA -0.151 4.487 4.640 -0.003 0.000 0.198 165 D C 2.270 178.607 176.300 0.063 0.000 0.990 165 D CA 1.853 55.895 54.000 0.070 0.000 0.839 165 D CB -0.404 40.432 40.800 0.060 0.000 0.948 165 D HN 0.744 nan 8.370 nan 0.000 0.460 166 S N 0.344 116.071 115.700 0.044 0.000 2.368 166 S HA -0.134 4.334 4.470 -0.003 0.000 0.225 166 S C 2.180 176.802 174.600 0.036 0.000 1.030 166 S CA 1.564 59.787 58.200 0.037 0.000 0.999 166 S CB -0.203 63.012 63.200 0.025 0.000 0.844 166 S HN 0.021 nan 8.310 nan 0.000 0.459 167 S N 0.367 116.087 115.700 0.033 0.000 2.383 167 S HA -0.080 4.388 4.470 -0.003 0.000 0.227 167 S C 2.140 176.762 174.600 0.036 0.000 1.026 167 S CA 0.919 59.133 58.200 0.024 0.000 0.981 167 S CB -0.970 62.242 63.200 0.020 0.000 0.818 167 S HN 0.771 nan 8.310 nan 0.000 0.472 168 c N 2.227 120.870 118.600 0.071 0.000 2.436 168 c HA -0.025 4.543 4.570 -0.003 0.000 0.277 168 c C 2.501 176.684 174.090 0.155 0.000 1.241 168 c CA 0.958 57.360 56.329 0.122 0.000 1.721 168 c CB -1.041 41.547 42.510 0.130 0.000 2.043 168 c HN 0.527 nan 8.230 nan 0.000 0.472 169 K N 0.547 121.019 120.400 0.121 0.000 2.147 169 K HA -0.088 4.230 4.320 -0.003 0.000 0.205 169 K C 2.173 178.826 176.600 0.088 0.000 1.049 169 K CA 1.716 58.077 56.287 0.124 0.000 0.936 169 K CB -0.169 32.387 32.500 0.093 0.000 0.722 169 K HN 0.495 nan 8.250 nan 0.000 0.446 170 S N 1.013 116.739 115.700 0.043 0.000 2.371 170 S HA -0.095 4.373 4.470 -0.003 0.000 0.224 170 S C 2.146 176.714 174.600 -0.052 0.000 1.029 170 S CA 1.080 59.282 58.200 0.004 0.000 0.978 170 S CB -0.113 63.083 63.200 -0.006 0.000 0.833 170 S HN 0.410 nan 8.310 nan 0.000 0.466 171 A N 0.219 122.969 122.820 -0.116 0.000 2.015 171 A HA 0.013 4.331 4.320 -0.003 0.000 0.219 171 A C 0.413 177.694 177.584 -0.505 0.000 1.163 171 A CA 1.002 52.824 52.037 -0.358 0.000 0.646 171 A CB -0.347 18.360 19.000 -0.489 0.000 0.806 171 A HN 0.559 nan 8.150 nan 0.000 0.448 172 Y N -0.922 119.406 120.300 0.047 0.000 2.511 172 Y HA 0.330 4.878 4.550 -0.003 0.000 0.356 172 Y C -2.775 173.180 175.900 0.092 0.000 1.002 172 Y CA -3.269 54.889 58.100 0.095 0.000 1.127 172 Y CB 0.199 38.757 38.460 0.162 0.000 1.137 172 Y HN 0.067 nan 8.280 nan 0.000 0.652 173 P HA 0.059 nan 4.420 nan 0.000 0.262 173 P C 1.091 178.458 177.300 0.112 0.000 1.182 173 P CA 1.604 64.770 63.100 0.109 0.000 0.761 173 P CB 0.777 32.514 31.700 0.062 0.000 0.795 174 G N 2.725 111.582 108.800 0.094 0.000 2.175 174 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.265 174 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.265 174 G C 0.841 175.789 174.900 0.080 0.000 0.979 174 G CA 0.109 45.252 45.100 0.072 0.000 0.663 174 G HN 0.526 nan 8.290 nan 0.000 0.533 175 Q N -0.880 119.002 119.800 0.137 0.000 2.280 175 Q HA 0.316 4.654 4.340 -0.003 0.000 0.228 175 Q C 1.023 177.142 176.000 0.199 0.000 0.857 175 Q CA 0.275 56.161 55.803 0.138 0.000 0.939 175 Q CB 0.872 29.732 28.738 0.203 0.000 1.114 175 Q HN 0.558 nan 8.270 nan 0.000 0.514 176 I N 2.722 123.412 120.570 0.201 0.000 2.331 176 I HA 0.180 4.348 4.170 -0.003 0.000 0.292 176 I C 0.905 177.105 176.117 0.139 0.000 0.998 176 I CA -0.154 61.263 61.300 0.195 0.000 1.267 176 I CB 0.919 39.023 38.000 0.173 0.000 1.386 176 I HN -0.046 nan 8.210 nan 0.000 0.476 177 T N 1.340 115.978 114.554 0.139 0.000 2.897 177 T HA 0.265 4.613 4.350 -0.003 0.000 0.278 177 T C 1.240 176.004 174.700 0.105 0.000 0.981 177 T CA -0.185 61.978 62.100 0.104 0.000 0.973 177 T CB 1.176 70.101 68.868 0.094 0.000 1.092 177 T HN 0.571 nan 8.240 nan 0.000 0.543 178 S N 0.289 116.035 115.700 0.077 0.000 2.507 178 S HA -0.084 4.384 4.470 -0.003 0.000 0.235 178 S C 1.151 175.800 174.600 0.082 0.000 0.988 178 S CA 0.286 58.526 58.200 0.066 0.000 0.944 178 S CB -0.679 62.539 63.200 0.030 0.000 0.762 178 S HN 0.707 nan 8.310 nan 0.000 0.526 179 N N 1.048 119.812 118.700 0.105 0.000 2.370 179 N HA 0.306 5.044 4.740 -0.003 0.000 0.198 179 N C -0.260 175.393 175.510 0.238 0.000 1.156 179 N CA 0.369 53.519 53.050 0.167 0.000 0.839 179 N CB 0.034 38.639 38.487 0.197 0.000 0.989 179 N HN 0.551 nan 8.380 nan 0.000 0.468 180 M N 0.239 119.968 119.600 0.215 0.000 2.518 180 M HA 0.460 4.938 4.480 -0.003 0.000 0.300 180 M C -1.154 175.294 176.300 0.247 0.000 1.175 180 M CA -1.028 54.381 55.300 0.182 0.000 0.890 180 M CB 2.482 35.172 32.600 0.150 0.000 1.710 180 M HN -0.060 nan 8.290 nan 0.000 0.453 181 F N -0.843 119.163 119.950 0.093 0.000 2.626 181 F HA 0.861 5.386 4.527 -0.004 0.000 0.311 181 F C -1.460 174.397 175.800 0.094 0.000 1.088 181 F CA -1.194 56.852 58.000 0.078 0.000 0.949 181 F CB 0.887 39.930 39.000 0.071 0.000 1.322 181 F HN 0.493 nan 8.300 nan 0.000 0.461 182 c N 1.996 120.732 118.600 0.226 0.000 2.366 182 c HA 0.931 5.499 4.570 -0.003 0.000 0.345 182 c C 0.006 174.274 174.090 0.297 0.000 1.209 182 c CA -0.185 56.235 56.329 0.153 0.000 2.050 182 c CB 0.690 43.266 42.510 0.110 0.000 2.359 182 c HN 1.047 nan 8.230 nan 0.000 0.527 183 A N 2.244 125.225 122.820 0.268 0.000 2.499 183 A HA 0.649 4.967 4.320 -0.003 0.000 0.280 183 A C -1.495 176.138 177.584 0.083 0.000 1.135 183 A CA -0.332 51.786 52.037 0.135 0.000 0.744 183 A CB 0.280 19.282 19.000 0.002 0.000 1.213 183 A HN 0.800 nan 8.150 nan 0.000 0.434 184 Y N 2.821 123.154 120.300 0.056 0.000 2.341 184 Y HA 0.320 4.867 4.550 -0.004 0.000 0.340 184 Y C 1.264 177.181 175.900 0.027 0.000 0.997 184 Y CA -0.488 57.634 58.100 0.038 0.000 1.149 184 Y CB 1.337 39.816 38.460 0.033 0.000 1.171 184 Y HN 0.647 nan 8.280 nan 0.000 0.494 185 L N 2.073 123.375 121.223 0.133 0.000 2.275 185 L HA -0.148 4.190 4.340 -0.003 0.000 0.215 185 L C 2.252 179.167 176.870 0.074 0.000 1.119 185 L CA 1.405 56.290 54.840 0.075 0.000 0.790 185 L CB -0.468 41.615 42.059 0.040 0.000 0.919 185 L HN 0.901 nan 8.230 nan 0.000 0.443 186 E N 0.772 121.034 120.200 0.104 0.000 2.427 186 E HA 0.253 4.601 4.350 -0.003 0.000 0.196 186 E C 1.213 177.842 176.600 0.048 0.000 1.028 186 E CA 0.656 57.093 56.400 0.061 0.000 0.864 186 E CB -0.323 29.408 29.700 0.052 0.000 0.813 186 E HN 0.537 nan 8.360 nan 0.000 0.514 187 G N 0.619 109.465 108.800 0.075 0.000 3.391 187 G HA2 -0.003 3.955 3.960 -0.003 0.000 0.683 187 G HA3 -0.003 3.955 3.960 -0.003 0.000 0.683 187 G C -0.105 174.815 174.900 0.033 0.000 1.071 187 G CA -0.207 44.927 45.100 0.057 0.000 0.904 187 G HN 0.791 nan 8.290 nan 0.000 0.452 188 K N 0.349 120.773 120.400 0.039 0.000 6.958 188 K HA 0.017 4.335 4.320 -0.003 0.000 0.778 188 K C -0.550 176.157 176.600 0.177 0.000 2.415 188 K CA 1.375 57.709 56.287 0.079 0.000 1.749 188 K CB -0.232 32.277 32.500 0.015 0.000 2.102 188 K HN 1.102 nan 8.250 nan 0.000 0.285 189 D N 0.246 120.727 120.400 0.136 0.000 2.710 189 D HA 0.319 4.957 4.640 -0.003 0.000 0.276 189 D C -0.811 175.561 176.300 0.120 0.000 1.267 189 D CA 0.176 54.263 54.000 0.144 0.000 0.772 189 D CB 1.327 42.192 40.800 0.108 0.000 1.299 189 D HN 0.308 nan 8.370 nan 0.000 0.421 190 S N -0.295 115.493 115.700 0.147 0.000 2.661 190 S HA 0.741 5.209 4.470 -0.003 0.000 0.265 190 S C 0.145 174.793 174.600 0.080 0.000 1.225 190 S CA -0.425 57.848 58.200 0.122 0.000 0.986 190 S CB 1.308 64.619 63.200 0.186 0.000 1.008 190 S HN 0.724 nan 8.310 nan 0.000 0.565 191 c N -0.461 118.191 118.600 0.087 0.000 3.314 191 c HA 0.408 4.976 4.570 -0.003 0.000 0.344 191 c C -1.245 172.928 174.090 0.138 0.000 1.461 191 c CA -0.679 55.700 56.329 0.083 0.000 1.249 191 c CB 0.968 43.502 42.510 0.040 0.000 1.632 191 c HN 1.007 nan 8.230 nan 0.000 0.452 192 Q N 1.106 120.998 119.800 0.152 0.000 2.304 192 Q HA 0.339 4.677 4.340 -0.003 0.000 0.315 192 Q C 1.102 177.298 176.000 0.327 0.000 1.075 192 Q CA 1.273 57.215 55.803 0.233 0.000 0.988 192 Q CB 0.004 28.881 28.738 0.230 0.000 1.146 192 Q HN 1.500 nan 8.270 nan 0.000 0.383 193 G N 2.981 111.996 108.800 0.358 0.000 2.213 193 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.236 193 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.236 193 G C 0.348 175.505 174.900 0.428 0.000 0.991 193 G CA 0.191 45.557 45.100 0.443 0.000 0.629 193 G HN 0.669 nan 8.290 nan 0.000 0.517 194 D N 0.878 121.458 120.400 0.301 0.000 2.354 194 D HA 0.200 4.838 4.640 -0.003 0.000 0.209 194 D C 1.365 177.787 176.300 0.204 0.000 1.015 194 D CA 0.640 54.783 54.000 0.239 0.000 0.867 194 D CB 0.160 41.062 40.800 0.171 0.000 0.933 194 D HN 0.358 nan 8.370 nan 0.000 0.520 195 S N -0.527 115.299 115.700 0.209 0.000 2.558 195 S HA 0.295 4.763 4.470 -0.003 0.000 0.291 195 S C 1.563 176.194 174.600 0.051 0.000 1.306 195 S CA 0.830 59.136 58.200 0.176 0.000 1.056 195 S CB 0.980 64.332 63.200 0.253 0.000 0.836 195 S HN 0.468 nan 8.310 nan 0.000 0.504 196 G N 1.912 110.727 108.800 0.025 0.000 2.253 196 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.251 196 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.251 196 G C 0.434 175.374 174.900 0.066 0.000 0.998 196 G CA 0.015 45.110 45.100 -0.010 0.000 0.621 196 G HN 1.119 nan 8.290 nan 0.000 0.524 197 G N 0.663 109.530 108.800 0.111 0.000 2.616 197 G HA2 0.632 4.590 3.960 -0.003 0.000 0.268 197 G HA3 0.632 4.590 3.960 -0.003 0.000 0.268 197 G C -2.075 172.913 174.900 0.148 0.000 1.213 197 G CA -0.382 44.797 45.100 0.133 0.000 0.926 197 G HN 0.325 nan 8.290 nan 0.000 0.523 198 P HA 0.312 nan 4.420 nan 0.000 0.282 198 P C -0.768 176.604 177.300 0.120 0.000 1.249 198 P CA -0.380 62.820 63.100 0.167 0.000 0.806 198 P CB 1.807 33.687 31.700 0.301 0.000 0.984 199 V N 3.608 123.572 119.914 0.082 0.000 2.326 199 V HA 0.234 4.352 4.120 -0.003 0.000 0.281 199 V C 0.242 176.354 176.094 0.029 0.000 1.015 199 V CA -0.645 61.665 62.300 0.016 0.000 0.823 199 V CB 1.693 33.485 31.823 -0.052 0.000 1.009 199 V HN 0.264 nan 8.190 nan 0.000 0.436 200 V N 4.095 124.020 119.914 0.018 0.000 2.459 200 V HA 0.500 4.618 4.120 -0.003 0.000 0.295 200 V C -0.270 175.813 176.094 -0.019 0.000 1.029 200 V CA -0.313 61.970 62.300 -0.027 0.000 0.874 200 V CB 1.800 33.585 31.823 -0.063 0.000 0.985 200 V HN 0.990 nan 8.190 nan 0.000 0.438 201 c N 2.661 121.235 118.600 -0.043 0.000 2.381 201 c HA 0.523 5.091 4.570 -0.003 0.000 0.328 201 c C 0.844 174.906 174.090 -0.046 0.000 1.190 201 c CA -0.872 55.429 56.329 -0.046 0.000 1.369 201 c CB 0.367 42.831 42.510 -0.076 0.000 2.029 201 c HN 1.013 nan 8.230 nan 0.000 0.448 202 S N 1.363 117.045 115.700 -0.030 0.000 3.614 202 S HA -0.113 4.355 4.470 -0.003 0.000 0.360 202 S C 1.259 175.840 174.600 -0.032 0.000 1.023 202 S CA 1.691 59.875 58.200 -0.027 0.000 1.114 202 S CB -1.497 61.683 63.200 -0.033 0.000 0.907 202 S HN 2.467 nan 8.310 nan 0.000 0.470 203 G N -0.961 107.817 108.800 -0.037 0.000 2.179 203 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.260 203 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.260 203 G C 0.009 174.855 174.900 -0.090 0.000 0.977 203 G CA 0.798 45.866 45.100 -0.054 0.000 0.641 203 G HN 0.580 nan 8.290 nan 0.000 0.533 210 Q N 1.912 121.734 119.800 0.037 0.000 2.391 210 Q HA 0.495 4.833 4.340 -0.003 0.000 0.211 210 Q C 0.626 176.789 176.000 0.272 0.000 0.908 210 Q CA 0.831 56.678 55.803 0.072 0.000 0.920 210 Q CB 1.729 30.431 28.738 -0.060 0.000 1.056 210 Q HN 0.743 nan 8.270 nan 0.000 0.523 211 G N 0.108 109.085 108.800 0.295 0.000 2.694 211 G HA2 0.679 4.637 3.960 -0.003 0.000 0.290 211 G HA3 0.679 4.637 3.960 -0.003 0.000 0.290 211 G C -1.344 173.684 174.900 0.214 0.000 1.386 211 G CA -0.578 44.748 45.100 0.377 0.000 0.872 211 G HN 0.019 nan 8.290 nan 0.000 0.475 212 I N 0.595 121.293 120.570 0.213 0.000 2.498 212 I HA 0.254 4.422 4.170 -0.003 0.000 0.290 212 I C -0.038 176.230 176.117 0.252 0.000 1.032 212 I CA -1.087 60.324 61.300 0.186 0.000 1.073 212 I CB 2.406 40.475 38.000 0.114 0.000 1.251 212 I HN 0.142 nan 8.210 nan 0.000 0.426 213 V N 5.072 125.149 119.914 0.272 0.000 2.475 213 V HA -0.039 4.079 4.120 -0.003 0.000 0.292 213 V C 0.840 177.020 176.094 0.143 0.000 1.003 213 V CA 0.819 63.251 62.300 0.219 0.000 1.120 213 V CB 0.608 32.565 31.823 0.224 0.000 0.937 213 V HN 0.983 nan 8.190 nan 0.000 0.476 214 S N 5.134 120.845 115.700 0.017 0.000 3.334 214 S HA 0.359 4.827 4.470 -0.003 0.000 0.224 214 S C 0.032 174.854 174.600 0.369 0.000 0.959 214 S CA 0.071 58.434 58.200 0.272 0.000 0.815 214 S CB 0.542 63.882 63.200 0.234 0.000 0.861 214 S HN 0.881 nan 8.310 nan 0.000 0.596 215 W N -0.156 121.057 121.300 -0.145 0.000 2.874 215 W HA 0.632 5.290 4.660 -0.003 0.000 0.403 215 W C -0.279 176.071 176.519 -0.283 0.000 1.144 215 W CA -0.360 56.867 57.345 -0.196 0.000 1.175 215 W CB 0.231 29.521 29.460 -0.283 0.000 1.483 215 W HN 0.613 nan 8.180 nan 0.000 0.591 216 G N 0.180 108.965 108.800 -0.026 0.000 2.325 216 G HA2 0.426 4.384 3.960 -0.003 0.000 0.295 216 G HA3 0.426 4.384 3.960 -0.003 0.000 0.295 216 G C -1.955 173.036 174.900 0.152 0.000 1.274 216 G CA 0.093 45.095 45.100 -0.164 0.000 0.857 216 G HN 0.807 nan 8.290 nan 0.000 0.499 220 c N 0.949 119.576 118.600 0.045 0.000 3.370 220 c HA 0.804 5.372 4.570 -0.003 0.000 0.190 220 c C -0.493 173.621 174.090 0.040 0.000 1.647 220 c CA -0.659 55.695 56.329 0.042 0.000 1.277 220 c CB -0.769 41.761 42.510 0.032 0.000 2.037 220 c HN 0.616 nan 8.230 nan 0.000 0.537 221 Q N 0.261 120.086 119.800 0.041 0.000 2.920 221 Q HA 0.138 4.476 4.340 -0.003 0.000 0.255 221 Q C -1.128 174.885 176.000 0.023 0.000 0.976 221 Q CA -0.398 55.422 55.803 0.027 0.000 0.862 221 Q CB 0.965 29.718 28.738 0.026 0.000 1.952 221 Q HN 0.609 nan 8.270 nan 0.000 0.489 222 K N 1.683 122.091 120.400 0.013 0.000 2.448 222 K HA 0.080 4.398 4.320 -0.003 0.000 0.278 222 K C 0.190 176.781 176.600 -0.015 0.000 1.009 222 K CA 0.422 56.714 56.287 0.008 0.000 0.995 222 K CB 0.253 32.755 32.500 0.004 0.000 0.917 222 K HN 0.588 nan 8.250 nan 0.000 0.481 223 N N 2.048 120.736 118.700 -0.020 0.000 2.753 223 N HA -0.162 4.576 4.740 -0.003 0.000 0.251 223 N C -1.260 174.168 175.510 -0.136 0.000 1.097 223 N CA 1.033 54.045 53.050 -0.063 0.000 0.786 223 N CB -0.426 38.019 38.487 -0.069 0.000 1.137 223 N HN 0.559 nan 8.380 nan 0.000 0.566 224 K N 0.139 120.487 120.400 -0.087 0.000 2.842 224 K HA 0.309 4.627 4.320 -0.003 0.000 0.176 224 K C -2.385 174.242 176.600 0.046 0.000 1.080 224 K CA -1.120 55.102 56.287 -0.109 0.000 0.954 224 K CB 2.008 34.490 32.500 -0.029 0.000 1.203 224 K HN 0.125 nan 8.250 nan 0.000 0.611 225 P HA 0.072 nan 4.420 nan 0.000 0.274 225 P C 0.471 177.804 177.300 0.055 0.000 1.246 225 P CA -0.195 62.961 63.100 0.093 0.000 0.795 225 P CB 0.785 32.537 31.700 0.086 0.000 1.006 226 G N -0.126 108.681 108.800 0.011 0.000 2.491 226 G HA2 0.384 4.342 3.960 -0.003 0.000 0.242 226 G HA3 0.384 4.342 3.960 -0.003 0.000 0.242 226 G C -0.558 174.009 174.900 -0.554 0.000 1.266 226 G CA -0.318 44.620 45.100 -0.270 0.000 0.844 226 G HN 0.344 nan 8.290 nan 0.000 0.571 227 V N 1.794 121.060 119.914 -1.080 0.000 2.495 227 V HA 0.490 4.608 4.120 -0.003 0.000 0.298 227 V C -1.001 174.362 176.094 -1.217 0.000 1.031 227 V CA -0.656 60.951 62.300 -1.155 0.000 0.871 227 V CB 1.077 31.806 31.823 -1.823 0.000 0.988 227 V HN 0.652 nan 8.190 nan 0.000 0.432 228 Y N 0.697 120.617 120.300 -0.632 0.000 2.442 228 Y HA 0.462 5.010 4.550 -0.003 0.000 0.344 228 Y C 0.737 176.382 175.900 -0.425 0.000 0.976 228 Y CA -0.841 56.897 58.100 -0.603 0.000 1.040 228 Y CB 2.075 39.889 38.460 -1.077 0.000 1.228 228 Y HN 0.555 nan 8.280 nan 0.000 0.451 229 T N 3.032 117.596 114.554 0.016 0.000 2.888 229 T HA 0.031 4.379 4.350 -0.003 0.000 0.301 229 T C 0.107 174.982 174.700 0.292 0.000 1.001 229 T CA -0.371 61.813 62.100 0.139 0.000 1.147 229 T CB 0.182 69.107 68.868 0.094 0.000 0.931 229 T HN 0.397 nan 8.240 nan 0.000 0.541 230 K N 4.043 124.693 120.400 0.416 0.000 2.150 230 K HA 0.205 4.523 4.320 -0.003 0.000 0.261 230 K C 1.009 177.866 176.600 0.429 0.000 1.127 230 K CA -0.323 56.274 56.287 0.517 0.000 0.989 230 K CB -0.146 32.600 32.500 0.409 0.000 1.475 230 K HN 0.394 nan 8.250 nan 0.000 0.391 231 V N 3.040 123.190 119.914 0.393 0.000 2.469 231 V HA -0.351 3.767 4.120 -0.003 0.000 0.251 231 V C 2.345 178.604 176.094 0.275 0.000 1.064 231 V CA 1.876 64.395 62.300 0.366 0.000 1.066 231 V CB -1.037 30.929 31.823 0.238 0.000 0.667 231 V HN 0.983 nan 8.190 nan 0.000 0.461 232 c N 0.417 119.107 118.600 0.150 0.000 2.410 232 c HA -0.115 4.453 4.570 -0.003 0.000 0.281 232 c C 2.319 176.416 174.090 0.012 0.000 1.318 232 c CA 0.754 57.120 56.329 0.062 0.000 1.776 232 c CB -1.655 40.859 42.510 0.007 0.000 1.942 232 c HN 0.571 nan 8.230 nan 0.000 0.508 233 N N 0.256 118.912 118.700 -0.074 0.000 2.459 233 N HA 0.012 4.750 4.740 -0.003 0.000 0.181 233 N C 0.798 176.042 175.510 -0.442 0.000 1.046 233 N CA 1.056 53.918 53.050 -0.312 0.000 0.904 233 N CB -0.417 37.748 38.487 -0.536 0.000 0.964 233 N HN 0.767 nan 8.380 nan 0.000 0.444 234 Y N -1.112 119.256 120.300 0.114 0.000 2.507 234 Y HA 0.263 4.811 4.550 -0.003 0.000 0.254 234 Y C 1.773 177.818 175.900 0.243 0.000 1.171 234 Y CA -0.275 57.955 58.100 0.216 0.000 1.238 234 Y CB 0.212 38.815 38.460 0.239 0.000 1.148 234 Y HN -0.190 nan 8.280 nan 0.000 0.525 235 V N -0.920 119.125 119.914 0.219 0.000 2.427 235 V HA -0.267 3.851 4.120 -0.003 0.000 0.248 235 V C 2.432 178.594 176.094 0.113 0.000 1.051 235 V CA 2.233 64.620 62.300 0.144 0.000 1.048 235 V CB -0.516 31.352 31.823 0.075 0.000 0.666 235 V HN 0.461 nan 8.190 nan 0.000 0.456 236 S N -1.174 114.598 115.700 0.120 0.000 2.368 236 S HA -0.276 4.192 4.470 -0.003 0.000 0.225 236 S C 1.691 176.373 174.600 0.137 0.000 1.030 236 S CA 1.977 60.234 58.200 0.096 0.000 0.999 236 S CB -0.480 62.772 63.200 0.087 0.000 0.844 236 S HN 0.747 nan 8.310 nan 0.000 0.459 237 W N 1.801 123.143 121.300 0.069 0.000 2.363 237 W HA -0.011 4.647 4.660 -0.003 0.000 0.296 237 W C 1.688 178.217 176.519 0.017 0.000 1.212 237 W CA 1.339 58.729 57.345 0.075 0.000 1.260 237 W CB -0.443 29.147 29.460 0.216 0.000 1.131 237 W HN 0.308 nan 8.180 nan 0.000 0.530 238 I N 0.881 121.421 120.570 -0.051 0.000 2.179 238 I HA -0.340 3.828 4.170 -0.003 0.000 0.242 238 I C 2.413 178.269 176.117 -0.436 0.000 1.088 238 I CA 1.782 62.850 61.300 -0.387 0.000 1.357 238 I CB -0.624 37.319 38.000 -0.095 0.000 1.051 238 I HN -0.077 nan 8.210 nan 0.000 0.409 239 K N 0.406 120.669 120.400 -0.229 0.000 2.057 239 K HA -0.214 4.104 4.320 -0.003 0.000 0.206 239 K C 2.535 178.985 176.600 -0.250 0.000 1.050 239 K CA 1.730 57.887 56.287 -0.218 0.000 0.935 239 K CB -0.402 32.031 32.500 -0.112 0.000 0.715 239 K HN 0.419 nan 8.250 nan 0.000 0.439 240 Q N 0.821 120.487 119.800 -0.223 0.000 2.079 240 Q HA -0.127 4.211 4.340 -0.003 0.000 0.200 240 Q C 2.156 177.977 176.000 -0.298 0.000 0.974 240 Q CA 2.138 57.824 55.803 -0.195 0.000 0.840 240 Q CB -1.334 27.339 28.738 -0.108 0.000 0.898 240 Q HN 0.379 nan 8.270 nan 0.000 0.430 241 T N 1.314 115.559 114.554 -0.514 0.000 2.737 241 T HA -0.080 4.268 4.350 -0.003 0.000 0.265 241 T C 2.098 176.441 174.700 -0.593 0.000 1.038 241 T CA 1.765 63.501 62.100 -0.606 0.000 1.144 241 T CB -0.509 67.732 68.868 -1.045 0.000 0.866 241 T HN 0.775 nan 8.240 nan 0.000 0.434 242 I N 0.398 120.486 120.570 -0.803 0.000 2.394 242 I HA 0.070 4.238 4.170 -0.003 0.000 0.251 242 I C 2.635 178.527 176.117 -0.376 0.000 1.136 242 I CA 1.236 61.946 61.300 -0.983 0.000 1.425 242 I CB -0.605 36.589 38.000 -1.343 0.000 1.079 242 I HN 0.106 nan 8.210 nan 0.000 0.425 243 A N 0.783 123.442 122.820 -0.269 0.000 2.067 243 A HA -0.048 4.270 4.320 -0.003 0.000 0.219 243 A C 2.237 179.782 177.584 -0.065 0.000 1.158 243 A CA 1.765 53.731 52.037 -0.119 0.000 0.661 243 A CB -0.582 18.355 19.000 -0.106 0.000 0.801 243 A HN 0.531 nan 8.150 nan 0.000 0.452 244 S N -0.149 115.501 115.700 -0.084 0.000 2.557 244 S HA 0.203 4.671 4.470 -0.003 0.000 0.223 244 S C 0.318 174.929 174.600 0.018 0.000 0.969 244 S CA -0.507 57.673 58.200 -0.034 0.000 0.927 244 S CB -0.087 63.081 63.200 -0.053 0.000 0.806 244 S HN 0.594 nan 8.310 nan 0.000 0.489 245 N N 0.000 118.748 118.700 0.081 0.000 1.763 245 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 245 N CA 0.000 53.174 53.050 0.207 0.000 0.885 245 N CB 0.000 38.659 38.487 0.286 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667