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 1tnl_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 0.000 176.103 176.117 -0.023 0.000 1.063 16 I CA 0.000 61.288 61.300 -0.021 0.000 1.566 16 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 17 V N 5.334 125.250 119.914 0.004 0.000 2.439 17 V HA 0.320 nan 4.120 nan 0.000 0.282 17 V C 0.463 176.571 176.094 0.023 0.000 1.039 17 V CA -1.474 60.830 62.300 0.006 0.000 0.913 17 V CB 0.395 32.227 31.823 0.014 0.000 0.983 17 V HN 0.950 9.156 8.190 0.026 0.000 0.460 18 G N 6.664 115.472 108.800 0.013 0.000 2.198 18 G HA2 -0.417 nan 3.960 nan 0.000 0.260 18 G HA3 -0.417 nan 3.960 nan 0.000 0.260 18 G C -0.667 174.261 174.900 0.046 0.000 1.025 18 G CA 0.554 45.664 45.100 0.017 0.000 0.769 18 G HN 0.703 8.995 8.290 0.003 0.000 0.507 19 G N -0.120 108.707 108.800 0.045 0.000 2.606 19 G HA2 0.760 nan 3.960 nan 0.000 0.262 19 G HA3 0.760 nan 3.960 nan 0.000 0.262 19 G C -1.454 173.525 174.900 0.131 0.000 1.394 19 G CA -1.410 43.734 45.100 0.073 0.000 1.044 19 G HN -0.517 7.755 8.290 0.017 0.028 0.553 20 Y N -6.583 113.703 120.300 -0.023 0.000 2.605 20 Y HA 0.414 nan 4.550 nan 0.000 0.343 20 Y C -1.358 174.520 175.900 -0.036 0.000 1.036 20 Y CA -3.040 55.045 58.100 -0.025 0.000 1.065 20 Y CB 0.885 39.333 38.460 -0.020 0.000 1.288 20 Y HN 0.170 8.285 8.280 -0.275 0.000 0.481 21 T N 3.796 118.370 114.554 0.034 0.000 2.817 21 T HA -0.155 nan 4.350 nan 0.000 0.295 21 T C 0.420 175.079 174.700 -0.067 0.000 0.958 21 T CA 1.759 63.829 62.100 -0.051 0.000 1.157 21 T CB -0.714 68.164 68.868 0.018 0.000 0.898 21 T HN 0.173 8.493 8.240 0.134 0.000 0.536 22 c N 5.358 123.830 118.600 -0.213 0.000 2.413 22 c HA -0.106 nan 4.570 nan 0.000 0.276 22 c C 0.455 174.535 174.090 -0.017 0.000 1.248 22 c CA -0.036 56.189 56.329 -0.173 0.000 1.742 22 c CB -0.462 41.906 42.510 -0.237 0.000 2.017 22 c HN 0.640 8.721 8.230 -0.249 0.000 0.481 23 G N -2.035 106.750 108.800 -0.025 0.000 2.906 23 G HA2 -0.199 nan 3.960 nan 0.000 0.686 23 G HA3 -0.199 nan 3.960 nan 0.000 0.686 23 G C -1.743 173.148 174.900 -0.015 0.000 1.170 23 G CA -0.894 44.207 45.100 0.002 0.000 0.775 23 G HN -0.363 7.895 8.290 -0.054 0.000 0.630 24 A N 4.540 127.363 122.820 0.004 0.000 2.537 24 A HA -0.108 nan 4.320 nan 0.000 0.260 24 A C 0.072 177.656 177.584 0.001 0.000 1.082 24 A CA 0.811 52.855 52.037 0.012 0.000 0.765 24 A CB -0.532 18.483 19.000 0.025 0.000 1.019 24 A HN 0.330 8.488 8.150 0.013 0.000 0.507 25 N N -0.351 118.344 118.700 -0.008 0.000 2.741 25 N HA -0.235 nan 4.740 nan 0.000 0.250 25 N C 0.421 175.904 175.510 -0.044 0.000 1.115 25 N CA 1.659 54.696 53.050 -0.022 0.000 0.724 25 N CB -1.695 36.792 38.487 0.000 0.000 1.090 25 N HN 0.469 8.847 8.380 -0.004 0.000 0.558 26 T N -7.717 106.802 114.554 -0.059 0.000 3.100 26 T HA -0.020 nan 4.350 nan 0.000 0.253 26 T C 0.124 174.762 174.700 -0.104 0.000 1.118 26 T CA 1.233 63.302 62.100 -0.052 0.000 1.058 26 T CB 0.600 69.455 68.868 -0.022 0.000 0.953 26 T HN -0.258 7.908 8.240 -0.065 0.035 0.515 27 V N 3.195 122.982 119.914 -0.210 0.000 2.260 27 V HA 0.473 nan 4.120 nan 0.000 0.263 27 V C -1.501 174.256 176.094 -0.562 0.000 1.036 27 V CA -3.397 58.633 62.300 -0.451 0.000 0.874 27 V CB -0.368 31.171 31.823 -0.475 0.000 1.116 27 V HN -0.012 8.021 8.190 -0.188 0.045 0.454 28 P HA 0.014 nan 4.420 nan 0.000 0.229 28 P C 0.367 177.615 177.300 -0.088 0.000 1.160 28 P CA 1.734 64.747 63.100 -0.146 0.000 0.777 28 P CB -0.144 31.547 31.700 -0.014 0.000 0.814 29 Y N -4.564 115.758 120.300 0.036 0.000 2.511 29 Y HA 0.115 nan 4.550 nan 0.000 0.279 29 Y C -0.666 175.268 175.900 0.057 0.000 1.157 29 Y CA -2.591 55.537 58.100 0.046 0.000 1.300 29 Y CB -1.584 36.900 38.460 0.039 0.000 1.052 29 Y HN -0.423 7.421 8.280 -0.656 0.042 0.529 30 Q N 1.872 121.532 119.800 -0.233 0.000 2.297 30 Q HA 0.061 nan 4.340 nan 0.000 0.267 30 Q C -1.103 174.974 176.000 0.128 0.000 1.006 30 Q CA 0.320 56.092 55.803 -0.052 0.000 0.896 30 Q CB 0.301 28.892 28.738 -0.244 0.000 1.186 30 Q HN -0.506 7.413 8.270 -0.485 0.059 0.392 31 V N 1.287 121.322 119.914 0.201 0.000 2.881 31 V HA 0.858 nan 4.120 nan 0.000 0.316 31 V C -1.932 174.351 176.094 0.314 0.000 1.070 31 V CA -3.542 58.892 62.300 0.224 0.000 0.976 31 V CB 3.119 35.018 31.823 0.126 0.000 1.038 31 V HN 0.379 8.583 8.190 0.188 0.099 0.446 32 S N 0.813 116.614 115.700 0.169 0.000 2.449 32 S HA 0.658 nan 4.470 nan 0.000 0.310 32 S C -0.781 173.746 174.600 -0.122 0.000 1.096 32 S CA -1.859 56.374 58.200 0.055 0.000 1.095 32 S CB 1.407 64.419 63.200 -0.313 0.000 1.007 32 S HN 0.426 8.798 8.310 0.103 0.000 0.474 33 L N 6.029 127.067 121.223 -0.309 0.000 2.276 33 L HA 0.481 nan 4.340 nan 0.000 0.286 33 L C -1.868 174.644 176.870 -0.597 0.000 1.061 33 L CA -0.841 53.705 54.840 -0.491 0.000 0.807 33 L CB 0.353 41.957 42.059 -0.759 0.000 1.177 33 L HN 0.740 8.776 8.230 -0.323 0.000 0.429 38 G N -1.499 107.070 108.800 -0.385 0.000 2.213 38 G HA2 -0.198 nan 3.960 nan 0.000 0.236 38 G HA3 -0.198 nan 3.960 nan 0.000 0.236 38 G C -1.833 173.021 174.900 -0.077 0.000 0.991 38 G CA -0.107 44.867 45.100 -0.209 0.000 0.629 38 G HN -0.203 7.907 8.290 -0.300 0.000 0.517 39 Y N -7.476 112.805 120.300 -0.032 0.000 2.604 39 Y HA 0.240 nan 4.550 nan 0.000 0.331 39 Y C -2.266 173.653 175.900 0.031 0.000 1.158 39 Y CA -2.631 55.457 58.100 -0.020 0.000 1.056 39 Y CB 0.720 39.168 38.460 -0.019 0.000 1.330 39 Y HN -0.864 6.966 8.280 -0.732 0.011 0.457 40 H N 3.875 122.951 119.070 0.010 0.000 3.070 40 H HA -0.165 nan 4.556 nan 0.000 0.313 40 H C -0.634 174.799 175.328 0.174 0.000 0.997 40 H CA 0.596 56.603 56.048 -0.068 0.000 1.438 40 H CB 0.100 29.764 29.762 -0.164 0.000 1.455 40 H HN 0.278 8.651 8.280 0.155 0.000 0.575 41 F N 2.994 122.649 119.950 -0.491 0.000 2.784 41 F HA 0.340 nan 4.527 nan 0.000 0.323 41 F C -1.625 173.959 175.800 -0.359 0.000 1.085 41 F CA -0.582 57.268 58.000 -0.249 0.000 1.196 41 F CB 1.096 40.089 39.000 -0.012 0.000 1.053 41 F HN 0.111 7.921 8.300 -0.817 0.000 0.578 42 c N -0.906 116.986 118.600 -1.179 0.000 3.284 42 c HA 0.344 nan 4.570 nan 0.000 0.338 42 c C -1.166 172.714 174.090 -0.350 0.000 1.237 42 c CA -0.184 55.796 56.329 -0.582 0.000 1.276 42 c CB 4.334 46.520 42.510 -0.540 0.000 1.601 42 c HN -0.762 6.485 8.230 -1.638 0.000 0.494 43 G N -0.127 108.692 108.800 0.032 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 -2.320 172.617 174.900 0.063 0.000 1.310 43 G CA -1.275 43.940 45.100 0.191 0.000 1.027 43 G HN 0.783 9.103 8.290 0.050 0.000 0.505 44 G N -3.998 104.872 108.800 0.117 0.000 2.495 44 G HA2 0.489 nan 3.960 nan 0.000 0.294 44 G HA3 0.489 nan 3.960 nan 0.000 0.294 44 G C -2.937 172.050 174.900 0.144 0.000 1.397 44 G CA 0.436 45.592 45.100 0.093 0.000 0.790 44 G HN -0.578 7.819 8.290 0.178 0.000 0.486 45 S N -0.896 114.892 115.700 0.147 0.000 2.557 45 S HA 0.717 nan 4.470 nan 0.000 0.291 45 S C -1.789 172.912 174.600 0.169 0.000 1.116 45 S CA -0.706 57.611 58.200 0.195 0.000 0.992 45 S CB 3.216 66.519 63.200 0.173 0.000 1.028 45 S HN 0.607 8.990 8.310 0.122 0.000 0.484 46 L N 5.833 127.173 121.223 0.195 0.000 2.315 46 L HA 0.351 nan 4.340 nan 0.000 0.283 46 L C -0.663 176.291 176.870 0.140 0.000 1.089 46 L CA -0.198 54.740 54.840 0.162 0.000 0.833 46 L CB 0.702 42.855 42.059 0.157 0.000 1.170 46 L HN 0.532 8.913 8.230 0.252 0.000 0.442 47 I N 2.819 123.467 120.570 0.129 0.000 3.854 47 I HA 0.190 nan 4.170 nan 0.000 0.312 47 I C -0.611 175.561 176.117 0.091 0.000 1.273 47 I CA 0.501 61.854 61.300 0.088 0.000 1.298 47 I CB 0.462 38.498 38.000 0.060 0.000 1.071 47 I HN 0.388 8.693 8.210 0.157 0.000 0.428 48 N N -1.123 117.660 118.700 0.138 0.000 3.364 48 N HA 0.117 nan 4.740 nan 0.000 0.294 48 N C -0.170 175.420 175.510 0.133 0.000 1.562 48 N CA -0.972 52.153 53.050 0.126 0.000 0.862 48 N CB 1.059 39.626 38.487 0.132 0.000 1.691 48 N HN -0.759 7.727 8.380 0.177 0.000 0.572 49 S N -3.573 112.192 115.700 0.108 0.000 2.507 49 S HA -0.354 nan 4.470 nan 0.000 0.235 49 S C 0.590 175.226 174.600 0.060 0.000 0.988 49 S CA 2.873 61.120 58.200 0.077 0.000 0.944 49 S CB -0.229 63.005 63.200 0.056 0.000 0.762 49 S HN 0.314 8.683 8.310 0.099 0.000 0.526 50 Q N -0.370 119.483 119.800 0.090 0.000 2.140 50 Q HA 0.230 nan 4.340 nan 0.000 0.227 50 Q C -1.949 173.906 176.000 -0.241 0.000 0.798 50 Q CA -0.300 55.465 55.803 -0.064 0.000 0.987 50 Q CB 2.587 31.282 28.738 -0.071 0.000 1.161 50 Q HN -0.071 8.581 8.270 0.184 -0.272 0.480 51 W N -2.475 118.828 121.300 0.006 0.000 2.883 51 W HA 0.438 nan 4.660 nan 0.000 0.335 51 W C -1.865 174.663 176.519 0.015 0.000 1.083 51 W CA -0.813 56.533 57.345 0.001 0.000 1.233 51 W CB 3.507 32.955 29.460 -0.020 0.000 1.412 51 W HN -0.493 7.974 8.180 0.268 -0.126 0.490 52 V N 3.259 123.332 119.914 0.266 0.000 2.555 52 V HA 0.733 nan 4.120 nan 0.000 0.302 52 V C -2.303 173.905 176.094 0.190 0.000 1.038 52 V CA -1.392 61.017 62.300 0.180 0.000 0.887 52 V CB 3.063 34.949 31.823 0.105 0.000 0.991 52 V HN 0.882 9.228 8.190 0.259 0.000 0.434 53 V N 7.456 127.459 119.914 0.148 0.000 2.483 53 V HA 0.887 nan 4.120 nan 0.000 0.295 53 V C -2.494 173.659 176.094 0.098 0.000 1.035 53 V CA -2.547 59.831 62.300 0.131 0.000 0.896 53 V CB 2.736 34.628 31.823 0.115 0.000 0.986 53 V HN 0.693 8.966 8.190 0.138 0.000 0.447 54 S N 6.873 122.619 115.700 0.077 0.000 2.903 54 S HA 0.521 nan 4.470 nan 0.000 0.314 54 S C -2.307 172.284 174.600 -0.015 0.000 1.177 54 S CA -1.856 56.360 58.200 0.026 0.000 0.859 54 S CB 3.195 66.393 63.200 -0.003 0.000 1.265 54 S HN 0.816 9.184 8.310 0.096 0.000 0.584 55 A N -0.219 122.547 122.820 -0.091 0.000 2.331 55 A HA 0.373 nan 4.320 nan 0.000 0.283 55 A C 0.460 177.912 177.584 -0.221 0.000 1.142 55 A CA -1.183 50.759 52.037 -0.159 0.000 0.812 55 A CB 0.615 19.443 19.000 -0.288 0.000 1.074 55 A HN 0.407 8.489 8.150 -0.113 0.000 0.497 56 A N 5.573 128.213 122.820 -0.301 0.000 1.972 56 A HA -0.247 nan 4.320 nan 0.000 0.219 56 A C 1.625 178.964 177.584 -0.408 0.000 1.169 56 A CA 2.947 54.688 52.037 -0.494 0.000 0.635 56 A CB -0.487 17.804 19.000 -1.183 0.000 0.810 56 A HN 0.659 8.676 8.150 -0.281 -0.036 0.446 57 H N -4.079 114.835 119.070 -0.259 0.000 2.559 57 H HA -0.074 nan 4.556 nan 0.000 0.273 57 H C 0.608 175.997 175.328 0.102 0.000 1.000 57 H CA 1.701 57.767 56.048 0.029 0.000 1.195 57 H CB -0.804 29.035 29.762 0.129 0.000 1.368 57 H HN 0.305 8.886 8.280 -0.124 -0.376 0.592 58 c N -0.724 117.758 118.600 -0.196 0.000 2.576 58 c HA -0.027 nan 4.570 nan 0.000 0.267 58 c C 0.182 174.371 174.090 0.166 0.000 1.364 58 c CA 0.450 56.790 56.329 0.018 0.000 1.723 58 c CB -1.686 40.783 42.510 -0.068 0.000 1.778 58 c HN -0.166 7.683 8.230 -0.333 0.181 0.572 59 Y N 2.178 122.492 120.300 0.024 0.000 2.712 59 Y HA -0.293 nan 4.550 nan 0.000 0.333 59 Y C -1.448 174.456 175.900 0.005 0.000 1.225 59 Y CA 1.538 59.655 58.100 0.028 0.000 1.499 59 Y CB 0.318 38.781 38.460 0.004 0.000 1.288 59 Y HN -0.530 7.677 8.280 0.165 0.172 0.575 60 K N 7.594 127.379 120.400 -1.026 0.000 2.568 60 K HA 0.201 nan 4.320 nan 0.000 0.273 60 K C -2.070 174.060 176.600 -0.784 0.000 0.951 60 K CA -1.141 54.629 56.287 -0.862 0.000 0.854 60 K CB 2.521 34.639 32.500 -0.637 0.000 1.424 60 K HN 0.041 7.742 8.250 -0.916 0.000 0.427 61 S N 0.699 116.097 115.700 -0.503 0.000 2.610 61 S HA 0.160 nan 4.470 nan 0.000 0.273 61 S C 0.608 175.091 174.600 -0.196 0.000 1.274 61 S CA 0.226 58.273 58.200 -0.255 0.000 1.023 61 S CB 0.317 63.444 63.200 -0.123 0.000 0.962 61 S HN 0.131 8.179 8.310 -0.436 0.000 0.523 62 G N 1.087 109.812 108.800 -0.125 0.000 2.225 62 G HA2 -0.182 nan 3.960 nan 0.000 0.264 62 G HA3 -0.182 nan 3.960 nan 0.000 0.264 62 G C -0.527 174.305 174.900 -0.113 0.000 1.060 62 G CA -0.125 44.909 45.100 -0.111 0.000 0.833 62 G HN 0.259 8.494 8.290 -0.093 0.000 0.498 63 I N 0.138 120.658 120.570 -0.082 0.000 2.416 63 I HA -0.110 nan 4.170 nan 0.000 0.288 63 I C -1.727 174.359 176.117 -0.052 0.000 1.051 63 I CA -0.014 61.268 61.300 -0.030 0.000 1.375 63 I CB 0.293 38.305 38.000 0.020 0.000 1.407 63 I HN -0.289 7.872 8.210 -0.082 0.000 0.516 64 Q N 7.588 127.344 119.800 -0.073 0.000 2.290 64 Q HA 0.580 nan 4.340 nan 0.000 0.259 64 Q C -1.619 174.320 176.000 -0.102 0.000 0.941 64 Q CA -1.350 54.399 55.803 -0.091 0.000 0.912 64 Q CB 2.787 31.444 28.738 -0.136 0.000 1.244 64 Q HN 0.426 8.651 8.270 -0.075 0.000 0.441 65 V N 7.493 127.370 119.914 -0.062 0.000 2.432 65 V HA 0.361 nan 4.120 nan 0.000 0.275 65 V C -1.391 174.698 176.094 -0.008 0.000 1.043 65 V CA -0.212 62.062 62.300 -0.043 0.000 0.925 65 V CB 0.183 31.999 31.823 -0.012 0.000 0.985 65 V HN 0.849 9.014 8.190 -0.041 0.000 0.466 66 R N 6.515 126.996 120.500 -0.031 0.000 2.288 66 R HA 0.797 nan 4.340 nan 0.000 0.326 66 R C -0.908 175.465 176.300 0.121 0.000 0.959 66 R CA -1.273 54.863 56.100 0.061 0.000 0.834 66 R CB 0.872 31.072 30.300 -0.168 0.000 1.157 66 R HN 0.748 8.974 8.270 -0.072 0.000 0.470 70 E N 0.155 120.465 120.200 0.182 0.000 2.313 70 E HA 0.084 nan 4.350 nan 0.000 0.276 70 E C -1.252 175.536 176.600 0.312 0.000 1.031 70 E CA 0.451 56.983 56.400 0.220 0.000 0.857 70 E CB 0.931 30.723 29.700 0.153 0.000 1.040 70 E HN -0.531 7.916 8.360 0.206 0.037 0.408 71 D N 3.415 123.960 120.400 0.242 0.000 3.137 71 D HA 0.141 nan 4.640 nan 0.000 0.236 71 D C -1.116 175.372 176.300 0.313 0.000 1.557 71 D CA 1.021 55.184 54.000 0.271 0.000 1.305 71 D CB 2.811 43.690 40.800 0.132 0.000 1.065 71 D HN -0.046 8.422 8.370 0.163 0.000 0.290 72 N N 0.866 119.664 118.700 0.164 0.000 2.399 72 N HA 0.119 nan 4.740 nan 0.000 0.259 72 N C 2.194 177.714 175.510 0.017 0.000 1.160 72 N CA 0.108 53.225 53.050 0.110 0.000 0.946 72 N CB 0.510 39.042 38.487 0.074 0.000 1.156 72 N HN -0.385 8.339 8.380 0.125 -0.269 0.489 73 I N 2.238 122.736 120.570 -0.119 0.000 3.001 73 I HA -0.241 nan 4.170 nan 0.000 0.268 73 I C -0.288 175.744 176.117 -0.141 0.000 1.267 73 I CA 2.015 63.150 61.300 -0.275 0.000 1.472 73 I CB -0.408 37.186 38.000 -0.676 0.000 1.089 73 I HN 0.172 8.322 8.210 -0.100 0.000 0.468 74 N N -2.809 115.853 118.700 -0.064 0.000 2.236 74 N HA 0.091 nan 4.740 nan 0.000 0.196 74 N C -0.836 174.678 175.510 0.007 0.000 1.114 74 N CA 0.351 53.385 53.050 -0.026 0.000 0.859 74 N CB 1.182 39.663 38.487 -0.011 0.000 0.982 74 N HN 0.012 8.352 8.380 -0.058 0.006 0.493 75 V N -0.351 119.576 119.914 0.022 0.000 2.588 75 V HA 0.103 nan 4.120 nan 0.000 0.304 75 V C -0.903 175.223 176.094 0.053 0.000 1.042 75 V CA -1.034 61.288 62.300 0.036 0.000 0.877 75 V CB 3.121 34.964 31.823 0.032 0.000 0.996 75 V HN -0.757 7.333 8.190 0.016 0.110 0.425 76 V N 6.356 126.303 119.914 0.055 0.000 2.415 76 V HA -0.078 nan 4.120 nan 0.000 0.267 76 V C -0.107 175.998 176.094 0.018 0.000 1.042 76 V CA 0.643 62.970 62.300 0.045 0.000 1.000 76 V CB -1.003 30.838 31.823 0.031 0.000 1.015 76 V HN 0.394 8.613 8.190 0.048 0.000 0.478 77 E N 8.138 128.347 120.200 0.016 0.000 2.489 77 E HA 0.137 nan 4.350 nan 0.000 0.204 77 E C 0.593 177.190 176.600 -0.005 0.000 1.006 77 E CA -0.140 56.267 56.400 0.011 0.000 0.936 77 E CB 0.789 30.505 29.700 0.027 0.000 1.002 77 E HN 0.357 9.227 8.360 0.021 -0.497 0.488 78 G N -1.021 107.763 108.800 -0.027 0.000 2.231 78 G HA2 -0.333 nan 3.960 nan 0.000 0.206 78 G HA3 -0.333 nan 3.960 nan 0.000 0.206 78 G C 0.012 174.883 174.900 -0.048 0.000 0.996 78 G CA 0.407 45.482 45.100 -0.042 0.000 0.645 78 G HN 0.086 8.607 8.290 -0.035 -0.251 0.498 79 N N -1.000 117.680 118.700 -0.035 0.000 2.203 79 N HA 0.000 nan 4.740 nan 0.000 0.207 79 N C -1.155 174.329 175.510 -0.043 0.000 1.130 79 N CA -0.286 52.746 53.050 -0.030 0.000 0.861 79 N CB 0.797 39.284 38.487 -0.001 0.000 1.005 79 N HN 0.213 8.582 8.380 -0.019 0.000 0.507 80 E N -1.093 119.051 120.200 -0.093 0.000 2.383 80 E HA 0.042 nan 4.350 nan 0.000 0.264 80 E C -1.019 175.437 176.600 -0.241 0.000 1.050 80 E CA 0.130 56.446 56.400 -0.141 0.000 0.896 80 E CB 0.426 29.954 29.700 -0.286 0.000 0.982 80 E HN -0.490 7.748 8.360 -0.104 0.059 0.424 81 Q N 3.049 122.778 119.800 -0.117 0.000 2.290 81 Q HA 0.317 nan 4.340 nan 0.000 0.269 81 Q C -1.533 174.549 176.000 0.137 0.000 1.016 81 Q CA -1.187 54.565 55.803 -0.085 0.000 0.754 81 Q CB 3.203 31.937 28.738 -0.007 0.000 1.247 81 Q HN 0.317 8.504 8.270 0.027 0.100 0.451 82 F N 2.904 122.839 119.950 -0.025 0.000 2.388 82 F HA 0.641 nan 4.527 nan 0.000 0.358 82 F C -0.267 175.512 175.800 -0.035 0.000 1.122 82 F CA -2.932 55.047 58.000 -0.034 0.000 1.056 82 F CB 0.488 39.465 39.000 -0.039 0.000 1.155 82 F HN 0.272 8.509 8.300 -0.105 0.000 0.461 83 I N 5.251 125.906 120.570 0.142 0.000 2.447 83 I HA 0.242 nan 4.170 nan 0.000 0.287 83 I C -1.182 174.941 176.117 0.010 0.000 1.023 83 I CA -1.221 60.110 61.300 0.052 0.000 1.083 83 I CB 3.693 41.705 38.000 0.020 0.000 1.245 83 I HN 0.819 9.113 8.210 0.140 0.000 0.434 84 S N 6.440 122.135 115.700 -0.008 0.000 2.576 84 S HA 0.174 nan 4.470 nan 0.000 0.276 84 S C -0.471 174.097 174.600 -0.053 0.000 1.339 84 S CA -0.474 57.706 58.200 -0.033 0.000 1.039 84 S CB 0.902 64.084 63.200 -0.031 0.000 0.902 84 S HN 0.453 8.764 8.310 0.001 0.000 0.516 85 A N 3.732 126.517 122.820 -0.059 0.000 2.401 85 A HA 0.259 nan 4.320 nan 0.000 0.259 85 A C 0.425 177.963 177.584 -0.078 0.000 1.103 85 A CA -0.418 51.574 52.037 -0.076 0.000 0.789 85 A CB 0.271 19.239 19.000 -0.054 0.000 1.035 85 A HN 0.414 8.533 8.150 -0.052 0.000 0.491 86 S N 3.427 119.061 115.700 -0.111 0.000 2.483 86 S HA 0.035 nan 4.470 nan 0.000 0.221 86 S C 0.385 174.945 174.600 -0.067 0.000 1.030 86 S CA 0.855 59.002 58.200 -0.089 0.000 0.925 86 S CB 0.968 64.103 63.200 -0.109 0.000 0.795 86 S HN 0.844 8.955 8.310 -0.158 0.103 0.511 87 K N 1.630 121.977 120.400 -0.088 0.000 2.523 87 K HA 0.156 nan 4.320 nan 0.000 0.257 87 K C -2.229 174.379 176.600 0.013 0.000 0.932 87 K CA -0.030 56.242 56.287 -0.025 0.000 0.812 87 K CB 2.648 35.132 32.500 -0.027 0.000 1.326 87 K HN -0.808 7.353 8.250 -0.148 0.000 0.433 88 S N 3.005 118.766 115.700 0.101 0.000 2.500 88 S HA 0.632 nan 4.470 nan 0.000 0.301 88 S C -0.857 173.861 174.600 0.197 0.000 1.092 88 S CA -0.627 57.676 58.200 0.171 0.000 1.030 88 S CB 1.985 65.334 63.200 0.247 0.000 1.031 88 S HN 0.301 8.677 8.310 0.110 0.000 0.483 89 I N 6.330 127.040 120.570 0.232 0.000 2.448 89 I HA 0.136 nan 4.170 nan 0.000 0.281 89 I C -1.667 174.613 176.117 0.271 0.000 1.027 89 I CA -0.671 60.772 61.300 0.238 0.000 1.111 89 I CB 1.994 40.157 38.000 0.272 0.000 1.236 89 I HN 0.977 9.233 8.210 0.256 0.108 0.452 90 V N 7.448 127.447 119.914 0.142 0.000 2.686 90 V HA -0.015 nan 4.120 nan 0.000 0.295 90 V C -0.099 176.057 176.094 0.102 0.000 1.055 90 V CA -0.909 61.440 62.300 0.080 0.000 1.050 90 V CB -0.050 31.730 31.823 -0.071 0.000 0.984 90 V HN 0.336 8.569 8.190 0.071 0.000 0.482 91 H N 8.240 127.241 119.070 -0.115 0.000 3.115 91 H HA -0.072 nan 4.556 nan 0.000 0.324 91 H C 0.784 175.980 175.328 -0.220 0.000 1.007 91 H CA 0.655 56.419 56.048 -0.474 0.000 1.385 91 H CB 1.528 30.896 29.762 -0.656 0.000 1.351 91 H HN 0.013 8.316 8.280 0.037 0.000 0.592 92 P HA -0.095 nan 4.420 nan 0.000 0.220 92 P C -0.291 176.964 177.300 -0.075 0.000 1.148 92 P CA 1.728 64.679 63.100 -0.248 0.000 0.803 92 P CB 0.259 31.808 31.700 -0.252 0.000 0.782 93 S N -2.014 113.731 115.700 0.074 0.000 2.574 93 S HA 0.048 nan 4.470 nan 0.000 0.242 93 S C -1.074 173.622 174.600 0.161 0.000 0.982 93 S CA -0.234 58.051 58.200 0.141 0.000 0.977 93 S CB 0.627 63.917 63.200 0.150 0.000 0.814 93 S HN -0.585 7.741 8.310 0.031 0.003 0.464 94 Y N 4.767 125.099 120.300 0.053 0.000 2.721 94 Y HA -0.330 nan 4.550 nan 0.000 0.329 94 Y C -1.425 174.464 175.900 -0.018 0.000 1.211 94 Y CA 1.054 59.152 58.100 -0.003 0.000 1.512 94 Y CB 0.109 38.563 38.460 -0.009 0.000 1.249 94 Y HN -0.616 7.754 8.280 0.258 0.065 0.549 95 N N 8.612 127.002 118.700 -0.517 0.000 2.511 95 N HA 0.210 nan 4.740 nan 0.000 0.249 95 N C 0.063 175.058 175.510 -0.858 0.000 0.971 95 N CA -1.295 51.408 53.050 -0.578 0.000 0.938 95 N CB 1.078 39.400 38.487 -0.276 0.000 1.131 95 N HN -0.042 8.181 8.380 -0.261 0.000 0.505 96 S N 5.973 121.100 115.700 -0.955 0.000 2.474 96 S HA -0.128 nan 4.470 nan 0.000 0.235 96 S C 0.929 175.348 174.600 -0.302 0.000 0.997 96 S CA 2.395 60.239 58.200 -0.593 0.000 0.949 96 S CB -0.082 62.964 63.200 -0.258 0.000 0.766 96 S HN 0.574 8.387 8.310 -0.827 0.000 0.517 97 N N 1.652 120.184 118.700 -0.279 0.000 2.207 97 N HA -0.014 nan 4.740 nan 0.000 0.182 97 N C 1.457 176.807 175.510 -0.266 0.000 1.020 97 N CA 1.972 54.889 53.050 -0.221 0.000 0.858 97 N CB 0.209 38.592 38.487 -0.173 0.000 0.991 97 N HN 0.040 8.435 8.380 -0.303 -0.197 0.427 98 T N -4.812 109.581 114.554 -0.268 0.000 3.065 98 T HA 0.098 nan 4.350 nan 0.000 0.252 98 T C 0.660 175.153 174.700 -0.346 0.000 1.099 98 T CA -0.360 61.569 62.100 -0.285 0.000 1.063 98 T CB 0.916 69.676 68.868 -0.180 0.000 0.948 98 T HN -0.494 7.865 8.240 -0.258 -0.274 0.506 99 L N -1.795 119.255 121.223 -0.289 0.000 4.429 99 L HA -0.409 nan 4.340 nan 0.000 0.422 99 L C -1.111 175.773 176.870 0.023 0.000 1.149 99 L CA 0.038 54.804 54.840 -0.124 0.000 0.972 99 L CB -2.719 39.167 42.059 -0.288 0.000 2.059 99 L HN 0.127 8.124 8.230 -0.303 0.051 0.870 100 N N 0.739 119.423 118.700 -0.027 0.000 2.492 100 N HA -0.099 nan 4.740 nan 0.000 0.262 100 N C -0.034 175.529 175.510 0.089 0.000 1.202 100 N CA 1.107 54.183 53.050 0.043 0.000 0.926 100 N CB 0.672 39.161 38.487 0.003 0.000 1.078 100 N HN -0.563 7.687 8.380 -0.114 0.062 0.454 101 N N 0.307 119.059 118.700 0.087 0.000 2.758 101 N HA -0.464 nan 4.740 nan 0.000 0.248 101 N C -1.280 174.203 175.510 -0.044 0.000 1.076 101 N CA 1.447 54.458 53.050 -0.064 0.000 0.696 101 N CB -1.380 36.994 38.487 -0.188 0.000 0.979 101 N HN 0.651 9.103 8.380 0.120 0.000 0.550 102 D N -0.177 120.254 120.400 0.052 0.000 2.545 102 D HA 0.079 nan 4.640 nan 0.000 0.227 102 D C -1.778 174.434 176.300 -0.147 0.000 1.150 102 D CA -0.218 53.792 54.000 0.017 0.000 1.046 102 D CB -0.496 40.427 40.800 0.206 0.000 1.098 102 D HN -0.262 8.166 8.370 0.096 0.000 0.502 103 I N 2.933 123.346 120.570 -0.262 0.000 2.775 103 I HA 0.669 nan 4.170 nan 0.000 0.295 103 I C -3.115 172.965 176.117 -0.061 0.000 1.287 103 I CA -1.007 60.175 61.300 -0.196 0.000 1.029 103 I CB 3.951 41.707 38.000 -0.407 0.000 1.282 103 I HN -0.253 7.740 8.210 -0.289 0.044 0.426 104 M N 6.040 125.687 119.600 0.079 0.000 2.470 104 M HA 0.746 nan 4.480 nan 0.000 0.285 104 M C -2.701 173.747 176.300 0.247 0.000 1.213 104 M CA -0.786 54.630 55.300 0.194 0.000 0.901 104 M CB 4.697 37.350 32.600 0.088 0.000 1.718 104 M HN 0.423 8.747 8.290 0.057 0.000 0.469 105 L N 2.666 124.069 121.223 0.300 0.000 2.325 105 L HA 0.836 nan 4.340 nan 0.000 0.278 105 L C -1.459 175.597 176.870 0.310 0.000 1.023 105 L CA -0.996 54.013 54.840 0.281 0.000 0.811 105 L CB 2.598 44.766 42.059 0.181 0.000 1.249 105 L HN 0.660 9.114 8.230 0.373 0.000 0.431 106 I N 1.338 122.077 120.570 0.281 0.000 2.447 106 I HA 0.442 nan 4.170 nan 0.000 0.287 106 I C -1.989 174.059 176.117 -0.115 0.000 1.023 106 I CA -1.075 60.287 61.300 0.104 0.000 1.083 106 I CB 2.685 40.720 38.000 0.058 0.000 1.245 106 I HN 1.028 9.425 8.210 0.312 0.000 0.434 107 K N 6.995 127.109 120.400 -0.476 0.000 2.183 107 K HA 0.534 nan 4.320 nan 0.000 0.274 107 K C -1.180 175.130 176.600 -0.484 0.000 1.009 107 K CA -1.561 54.130 56.287 -0.992 0.000 0.888 107 K CB 2.132 33.811 32.500 -1.368 0.000 1.078 107 K HN 0.655 8.724 8.250 -0.301 0.000 0.459 108 L N 5.805 126.779 121.223 -0.415 0.000 2.397 108 L HA -0.002 nan 4.340 nan 0.000 0.271 108 L C 0.770 177.523 176.870 -0.196 0.000 1.148 108 L CA 0.227 54.933 54.840 -0.222 0.000 0.825 108 L CB 0.031 42.002 42.059 -0.148 0.000 1.117 108 L HN 0.613 8.418 8.230 -0.528 0.109 0.456 109 K N 2.046 122.371 120.400 -0.124 0.000 2.152 109 K HA -0.324 nan 4.320 nan 0.000 0.206 109 K C -0.171 176.382 176.600 -0.078 0.000 1.048 109 K CA 2.594 58.824 56.287 -0.094 0.000 0.933 109 K CB 0.238 32.701 32.500 -0.061 0.000 0.721 109 K HN 0.624 8.812 8.250 -0.103 0.000 0.447 110 S N -3.864 111.795 115.700 -0.068 0.000 2.627 110 S HA 0.161 nan 4.470 nan 0.000 0.283 110 S C -1.725 172.846 174.600 -0.048 0.000 1.127 110 S CA -1.623 56.547 58.200 -0.050 0.000 0.863 110 S CB 3.037 66.219 63.200 -0.030 0.000 1.121 110 S HN -0.694 7.563 8.310 -0.067 0.013 0.479 111 A N 0.252 123.053 122.820 -0.031 0.000 2.450 111 A HA 0.044 nan 4.320 nan 0.000 0.255 111 A C -0.138 177.443 177.584 -0.004 0.000 1.096 111 A CA -0.267 51.761 52.037 -0.016 0.000 0.778 111 A CB 0.254 19.255 19.000 0.001 0.000 1.031 111 A HN 0.176 8.311 8.150 -0.025 0.000 0.494 112 A N 4.798 127.621 122.820 0.005 0.000 2.520 112 A HA -0.081 nan 4.320 nan 0.000 0.235 112 A C -0.986 176.608 177.584 0.016 0.000 1.065 112 A CA 0.348 52.394 52.037 0.015 0.000 0.764 112 A CB 0.595 19.614 19.000 0.031 0.000 1.002 112 A HN 0.476 8.628 8.150 0.003 0.000 0.502 113 S N 0.926 116.633 115.700 0.011 0.000 2.416 113 S HA 0.010 nan 4.470 nan 0.000 0.287 113 S C -0.699 173.911 174.600 0.017 0.000 1.139 113 S CA -0.595 57.610 58.200 0.010 0.000 1.058 113 S CB 0.228 63.428 63.200 -0.001 0.000 0.967 113 S HN 0.076 8.748 8.310 0.007 -0.358 0.495 114 L N 6.884 128.121 121.223 0.023 0.000 2.292 114 L HA 0.247 nan 4.340 nan 0.000 0.284 114 L C -0.731 176.154 176.870 0.025 0.000 1.065 114 L CA -0.550 54.308 54.840 0.030 0.000 0.806 114 L CB 0.569 42.651 42.059 0.038 0.000 1.175 114 L HN 0.278 8.521 8.230 0.022 0.000 0.431 115 N N 4.385 123.101 118.700 0.026 0.000 3.418 115 N HA 0.231 nan 4.740 nan 0.000 0.316 115 N C -1.028 174.498 175.510 0.026 0.000 1.601 115 N CA -0.778 52.285 53.050 0.022 0.000 0.805 115 N CB 1.460 39.955 38.487 0.014 0.000 1.873 115 N HN 0.493 8.789 8.380 0.031 0.103 0.615 116 S N -2.204 113.509 115.700 0.021 0.000 2.419 116 S HA -0.232 nan 4.470 nan 0.000 0.235 116 S C 0.579 175.192 174.600 0.022 0.000 1.019 116 S CA 2.228 60.442 58.200 0.023 0.000 0.982 116 S CB 0.381 63.592 63.200 0.018 0.000 0.789 116 S HN 0.153 8.473 8.310 0.017 0.000 0.490 117 R N -1.297 119.214 120.500 0.017 0.000 2.265 117 R HA 0.113 nan 4.340 nan 0.000 0.194 117 R C -1.015 175.296 176.300 0.018 0.000 0.931 117 R CA 0.440 56.548 56.100 0.012 0.000 1.032 117 R CB 1.570 31.876 30.300 0.010 0.000 0.980 117 R HN -0.268 8.250 8.270 0.016 -0.238 0.497 118 V N 0.548 120.479 119.914 0.028 0.000 2.409 118 V HA 0.181 nan 4.120 nan 0.000 0.290 118 V C -2.408 173.720 176.094 0.057 0.000 1.017 118 V CA -1.320 61.005 62.300 0.042 0.000 0.841 118 V CB 1.649 33.496 31.823 0.040 0.000 1.003 118 V HN -0.470 7.978 8.190 0.026 -0.242 0.426 119 A N 7.344 130.213 122.820 0.082 0.000 2.515 119 A HA 0.609 nan 4.320 nan 0.000 0.298 119 A C -2.597 175.075 177.584 0.148 0.000 1.059 119 A CA -1.290 50.809 52.037 0.103 0.000 0.698 119 A CB 2.761 21.824 19.000 0.106 0.000 1.289 119 A HN -0.106 7.985 8.150 0.086 0.111 0.404 120 S N -0.059 115.713 115.700 0.120 0.000 2.617 120 S HA 0.206 nan 4.470 nan 0.000 0.269 120 S C -0.570 174.086 174.600 0.095 0.000 1.292 120 S CA -0.495 57.777 58.200 0.120 0.000 1.010 120 S CB 1.142 64.392 63.200 0.084 0.000 0.944 120 S HN -0.119 8.247 8.310 0.093 0.000 0.536 121 I N 1.442 122.031 120.570 0.032 0.000 2.437 121 I HA 0.081 nan 4.170 nan 0.000 0.298 121 I C -0.969 175.100 176.117 -0.081 0.000 0.984 121 I CA -1.695 59.530 61.300 -0.126 0.000 1.214 121 I CB 2.197 39.907 38.000 -0.484 0.000 1.365 121 I HN 0.481 8.729 8.210 0.063 0.000 0.469 122 S N 7.223 122.875 115.700 -0.080 0.000 2.562 122 S HA 0.029 nan 4.470 nan 0.000 0.281 122 S C -0.749 173.820 174.600 -0.052 0.000 1.333 122 S CA 0.422 58.592 58.200 -0.051 0.000 1.052 122 S CB 0.455 63.630 63.200 -0.041 0.000 0.884 122 S HN 0.447 8.702 8.310 -0.092 0.000 0.506 123 L N 3.383 124.590 121.223 -0.027 0.000 2.436 123 L HA 0.194 nan 4.340 nan 0.000 0.265 123 L C -1.420 175.444 176.870 -0.010 0.000 1.168 123 L CA -2.468 52.366 54.840 -0.010 0.000 0.815 123 L CB -0.104 41.954 42.059 -0.001 0.000 1.109 123 L HN 0.221 8.438 8.230 -0.022 0.000 0.462 124 P HA 0.091 nan 4.420 nan 0.000 0.278 124 P C -1.148 176.149 177.300 -0.004 0.000 1.238 124 P CA -0.392 62.704 63.100 -0.007 0.000 0.794 124 P CB 0.721 32.418 31.700 -0.004 0.000 0.955 128 c N 1.761 120.336 118.600 -0.042 0.000 2.644 128 c HA 0.003 nan 4.570 nan 0.000 0.417 128 c C 0.112 174.144 174.090 -0.097 0.000 1.304 128 c CA -0.718 55.574 56.329 -0.062 0.000 2.035 128 c CB 0.132 42.608 42.510 -0.058 0.000 2.673 128 c HN 0.171 8.379 8.230 -0.037 0.000 0.602 129 A N 3.292 126.021 122.820 -0.152 0.000 2.388 129 A HA 0.226 nan 4.320 nan 0.000 0.257 129 A C -0.616 176.851 177.584 -0.194 0.000 1.095 129 A CA 0.097 52.026 52.037 -0.180 0.000 0.791 129 A CB 0.544 19.400 19.000 -0.240 0.000 1.029 129 A HN 0.234 8.284 8.150 -0.166 0.000 0.489 133 G N 1.526 110.285 108.800 -0.068 0.000 2.258 133 G HA2 -0.350 nan 3.960 nan 0.000 0.233 133 G HA3 -0.350 nan 3.960 nan 0.000 0.233 133 G C -0.368 174.495 174.900 -0.062 0.000 1.006 133 G CA 0.004 45.071 45.100 -0.055 0.000 0.620 133 G HN 0.592 8.729 8.290 -0.072 0.109 0.511 134 T N 4.853 119.357 114.554 -0.084 0.000 2.867 134 T HA -0.157 nan 4.350 nan 0.000 0.297 134 T C -0.605 174.047 174.700 -0.081 0.000 0.989 134 T CA 1.718 63.767 62.100 -0.085 0.000 1.159 134 T CB 0.069 68.868 68.868 -0.116 0.000 0.928 134 T HN -0.421 7.671 8.240 -0.098 0.089 0.538 135 Q N 5.209 124.977 119.800 -0.053 0.000 2.314 135 Q HA 0.406 nan 4.340 nan 0.000 0.258 135 Q C -1.176 174.802 176.000 -0.037 0.000 0.954 135 Q CA 0.228 56.008 55.803 -0.037 0.000 0.890 135 Q CB 1.483 30.217 28.738 -0.007 0.000 1.210 135 Q HN 0.249 8.493 8.270 -0.043 0.000 0.410 136 c N 3.248 121.828 118.600 -0.033 0.000 2.994 136 c HA 0.761 nan 4.570 nan 0.000 0.304 136 c C -1.621 172.472 174.090 0.003 0.000 1.273 136 c CA -1.549 54.763 56.329 -0.029 0.000 1.537 136 c CB 4.009 46.480 42.510 -0.064 0.000 2.001 136 c HN 0.540 8.641 8.230 -0.034 0.109 0.471 137 L N 1.362 122.597 121.223 0.020 0.000 2.280 137 L HA 0.814 nan 4.340 nan 0.000 0.287 137 L C -2.200 174.682 176.870 0.021 0.000 1.023 137 L CA -1.015 53.850 54.840 0.043 0.000 0.819 137 L CB 2.244 44.351 42.059 0.079 0.000 1.212 137 L HN 0.582 8.822 8.230 0.016 0.000 0.420 138 I N 7.880 128.447 120.570 -0.005 0.000 2.412 138 I HA 0.599 nan 4.170 nan 0.000 0.296 138 I C -1.800 174.289 176.117 -0.046 0.000 0.987 138 I CA -0.864 60.428 61.300 -0.014 0.000 1.180 138 I CB 1.436 39.425 38.000 -0.018 0.000 1.340 138 I HN 1.154 9.367 8.210 0.005 0.000 0.455 139 S N 5.090 120.755 115.700 -0.057 0.000 2.564 139 S HA 0.815 nan 4.470 nan 0.000 0.274 139 S C -0.903 173.581 174.600 -0.193 0.000 1.124 139 S CA -1.778 56.317 58.200 -0.174 0.000 0.869 139 S CB 3.383 66.440 63.200 -0.239 0.000 1.105 139 S HN -0.113 8.194 8.310 -0.005 0.000 0.472 140 G N -0.634 107.974 108.800 -0.320 0.000 2.349 140 G HA2 0.312 nan 3.960 nan 0.000 0.294 140 G HA3 0.312 nan 3.960 nan 0.000 0.294 140 G C -2.284 172.404 174.900 -0.354 0.000 1.380 140 G CA 0.546 45.470 45.100 -0.293 0.000 0.811 140 G HN 0.463 8.532 8.290 -0.369 0.000 0.519 141 W N 0.285 121.538 121.300 -0.077 0.000 3.067 141 W HA 0.347 nan 4.660 nan 0.000 0.417 141 W C -0.007 176.518 176.519 0.010 0.000 1.029 141 W CA -0.973 56.292 57.345 -0.133 0.000 1.992 141 W CB 0.353 29.556 29.460 -0.429 0.000 1.122 141 W HN 0.561 8.885 8.180 0.240 0.000 0.681 142 G N 0.084 109.015 108.800 0.218 0.000 2.588 142 G HA2 -0.118 nan 3.960 nan 0.000 0.278 142 G HA3 -0.118 nan 3.960 nan 0.000 0.278 142 G C -1.229 173.614 174.900 -0.095 0.000 1.307 142 G CA -0.703 44.513 45.100 0.193 0.000 1.016 142 G HN -0.383 8.228 8.290 0.148 -0.232 0.503 143 N N -0.115 118.363 118.700 -0.370 0.000 2.292 143 N HA -0.255 nan 4.740 nan 0.000 0.258 143 N C 1.110 176.469 175.510 -0.252 0.000 1.261 143 N CA 1.217 53.901 53.050 -0.611 0.000 0.845 143 N CB 0.682 38.870 38.487 -0.498 0.000 1.064 143 N HN 0.072 8.338 8.380 -0.189 0.000 0.471 144 T N 0.635 115.056 114.554 -0.222 0.000 3.086 144 T HA 0.097 nan 4.350 nan 0.000 0.250 144 T C -0.141 174.516 174.700 -0.072 0.000 1.074 144 T CA -0.171 61.866 62.100 -0.104 0.000 0.988 144 T CB 0.779 69.605 68.868 -0.070 0.000 0.988 144 T HN 0.158 8.216 8.240 -0.303 0.000 0.530 145 K N 2.281 122.627 120.400 -0.089 0.000 2.345 145 K HA 0.378 nan 4.320 nan 0.000 0.255 145 K C -0.230 176.353 176.600 -0.029 0.000 0.934 145 K CA -1.614 54.645 56.287 -0.046 0.000 0.801 145 K CB 2.428 34.906 32.500 -0.036 0.000 1.137 145 K HN -0.735 7.633 8.250 -0.147 -0.207 0.424 146 S N 3.175 118.872 115.700 -0.006 0.000 2.522 146 S HA -0.105 nan 4.470 nan 0.000 0.227 146 S C -0.216 174.394 174.600 0.015 0.000 0.986 146 S CA 1.377 59.583 58.200 0.010 0.000 0.929 146 S CB 0.468 63.678 63.200 0.017 0.000 0.769 146 S HN 0.382 8.689 8.310 -0.005 0.000 0.529 147 S N 0.074 115.780 115.700 0.011 0.000 2.774 147 S HA 0.074 nan 4.470 nan 0.000 0.297 147 S C -0.515 174.094 174.600 0.016 0.000 1.143 147 S CA -0.742 57.467 58.200 0.016 0.000 1.090 147 S CB 0.999 64.207 63.200 0.014 0.000 1.019 147 S HN -0.592 7.643 8.310 0.004 0.077 0.482 148 G N 1.107 109.921 108.800 0.024 0.000 2.828 148 G HA2 -0.228 nan 3.960 nan 0.000 0.463 148 G HA3 -0.228 nan 3.960 nan 0.000 0.463 148 G C -1.955 172.961 174.900 0.028 0.000 1.394 148 G CA -0.629 44.489 45.100 0.030 0.000 0.862 148 G HN -0.218 8.089 8.290 0.028 0.000 0.540 149 T N -3.865 110.719 114.554 0.050 0.000 2.848 149 T HA 0.407 nan 4.350 nan 0.000 0.285 149 T C -1.462 173.281 174.700 0.071 0.000 0.995 149 T CA -1.297 60.841 62.100 0.063 0.000 0.970 149 T CB 2.379 71.380 68.868 0.222 0.000 0.976 149 T HN -0.290 7.984 8.240 0.058 0.000 0.441 150 S N 3.197 118.879 115.700 -0.031 0.000 2.706 150 S HA 0.278 nan 4.470 nan 0.000 0.270 150 S C -2.121 172.419 174.600 -0.099 0.000 1.163 150 S CA 0.138 58.353 58.200 0.026 0.000 1.042 150 S CB 1.521 64.727 63.200 0.010 0.000 1.079 150 S HN 0.523 9.075 8.310 -0.182 -0.351 0.474 151 Y N 5.315 125.646 120.300 0.053 0.000 2.350 151 Y HA 0.104 nan 4.550 nan 0.000 0.340 151 Y C -1.239 174.701 175.900 0.068 0.000 1.006 151 Y CA -2.771 55.370 58.100 0.069 0.000 1.166 151 Y CB 0.203 38.707 38.460 0.074 0.000 1.168 151 Y HN 0.108 8.656 8.280 0.445 0.000 0.502 152 P HA 0.023 nan 4.420 nan 0.000 0.274 152 P C -1.523 175.900 177.300 0.205 0.000 1.231 152 P CA -0.258 62.931 63.100 0.149 0.000 0.790 152 P CB 1.222 32.979 31.700 0.095 0.000 0.951 153 D N 0.092 120.588 120.400 0.160 0.000 2.327 153 D HA 0.005 nan 4.640 nan 0.000 0.205 153 D C -1.273 175.175 176.300 0.246 0.000 0.989 153 D CA 1.032 55.119 54.000 0.146 0.000 0.873 153 D CB 0.864 41.712 40.800 0.081 0.000 0.955 153 D HN 0.611 9.055 8.370 0.123 0.000 0.515 154 V N -8.589 111.470 119.914 0.242 0.000 2.850 154 V HA 0.510 nan 4.120 nan 0.000 0.315 154 V C -1.058 175.099 176.094 0.105 0.000 1.064 154 V CA -3.457 58.987 62.300 0.240 0.000 0.979 154 V CB 2.553 34.439 31.823 0.104 0.000 1.039 154 V HN -0.873 7.420 8.190 0.171 0.000 0.452 155 L N 2.443 123.610 121.223 -0.094 0.000 2.410 155 L HA 0.136 nan 4.340 nan 0.000 0.273 155 L C -0.610 176.019 176.870 -0.401 0.000 1.152 155 L CA 0.717 55.195 54.840 -0.603 0.000 0.855 155 L CB 0.966 42.607 42.059 -0.697 0.000 1.129 155 L HN -0.130 8.341 8.230 0.057 -0.207 0.463 156 K N 5.483 125.625 120.400 -0.430 0.000 2.123 156 K HA 0.671 nan 4.320 nan 0.000 0.259 156 K C -1.429 174.926 176.600 -0.408 0.000 0.960 156 K CA -2.335 53.748 56.287 -0.339 0.000 0.872 156 K CB 1.856 34.225 32.500 -0.218 0.000 1.079 156 K HN -0.133 7.794 8.250 -0.539 0.000 0.440 157 c N 0.730 118.993 118.600 -0.562 0.000 2.561 157 c HA 0.936 nan 4.570 nan 0.000 0.319 157 c C -1.957 171.821 174.090 -0.521 0.000 1.198 157 c CA -0.669 55.272 56.329 -0.647 0.000 1.665 157 c CB 2.947 44.833 42.510 -1.040 0.000 2.258 157 c HN 0.812 8.667 8.230 -0.624 0.000 0.493 158 L N 1.955 123.072 121.223 -0.177 0.000 2.470 158 L HA 0.463 nan 4.340 nan 0.000 0.268 158 L C -2.752 174.204 176.870 0.143 0.000 0.964 158 L CA -0.453 54.426 54.840 0.065 0.000 0.839 158 L CB 4.421 46.524 42.059 0.074 0.000 1.276 158 L HN 1.039 9.179 8.230 -0.149 0.000 0.403 159 K N 6.146 126.695 120.400 0.248 0.000 2.211 159 K HA 0.587 nan 4.320 nan 0.000 0.275 159 K C -1.560 175.154 176.600 0.190 0.000 1.024 159 K CA -0.519 55.878 56.287 0.183 0.000 0.887 159 K CB 0.950 33.558 32.500 0.179 0.000 1.084 159 K HN 0.529 8.981 8.250 0.336 0.000 0.463 160 A N 4.624 127.485 122.820 0.067 0.000 2.549 160 A HA 0.634 nan 4.320 nan 0.000 0.297 160 A C -3.291 174.204 177.584 -0.149 0.000 1.061 160 A CA -2.745 49.243 52.037 -0.083 0.000 0.690 160 A CB 2.347 21.279 19.000 -0.113 0.000 1.287 160 A HN 0.791 8.959 8.150 0.031 0.000 0.402 161 P HA 0.532 nan 4.420 nan 0.000 0.284 161 P C -1.128 176.090 177.300 -0.137 0.000 1.258 161 P CA -1.141 61.866 63.100 -0.155 0.000 0.824 161 P CB 1.096 32.717 31.700 -0.132 0.000 1.038 162 I N 0.820 121.322 120.570 -0.113 0.000 2.598 162 I HA -0.103 nan 4.170 nan 0.000 0.284 162 I C -0.088 175.998 176.117 -0.053 0.000 1.140 162 I CA 0.878 62.126 61.300 -0.088 0.000 1.420 162 I CB -0.204 37.651 38.000 -0.242 0.000 1.387 162 I HN 0.296 8.430 8.210 -0.126 0.000 0.553 163 L N 7.915 129.145 121.223 0.012 0.000 2.399 163 L HA 0.096 nan 4.340 nan 0.000 0.266 163 L C -0.367 176.516 176.870 0.022 0.000 1.114 163 L CA -0.450 54.396 54.840 0.010 0.000 0.804 163 L CB 0.327 42.405 42.059 0.032 0.000 1.146 163 L HN 0.209 8.489 8.230 0.084 0.000 0.451 164 S N -0.244 115.462 115.700 0.010 0.000 2.568 164 S HA -0.173 nan 4.470 nan 0.000 0.282 164 S C 0.685 175.307 174.600 0.037 0.000 1.338 164 S CA 0.310 58.518 58.200 0.013 0.000 1.045 164 S CB 1.172 64.377 63.200 0.008 0.000 0.873 164 S HN 0.026 8.337 8.310 0.003 0.000 0.516 165 D N 3.619 124.041 120.400 0.036 0.000 2.133 165 D HA -0.279 nan 4.640 nan 0.000 0.195 165 D C 2.167 178.498 176.300 0.052 0.000 0.997 165 D CA 4.243 58.274 54.000 0.052 0.000 0.840 165 D CB -0.235 40.590 40.800 0.040 0.000 0.947 165 D HN 0.523 8.906 8.370 0.022 0.000 0.452 166 S N -2.823 112.899 115.700 0.037 0.000 2.387 166 S HA -0.166 nan 4.470 nan 0.000 0.226 166 S C 2.119 176.739 174.600 0.033 0.000 1.026 166 S CA 3.306 61.526 58.200 0.033 0.000 0.972 166 S CB -0.180 63.034 63.200 0.022 0.000 0.814 166 S HN 0.083 8.410 8.310 0.028 0.000 0.477 167 S N 3.090 118.808 115.700 0.030 0.000 2.387 167 S HA -0.175 nan 4.470 nan 0.000 0.226 167 S C 1.857 176.479 174.600 0.037 0.000 1.026 167 S CA 3.110 61.324 58.200 0.024 0.000 0.972 167 S CB -0.357 62.854 63.200 0.018 0.000 0.814 167 S HN -0.456 7.870 8.310 0.027 0.000 0.477 168 c N 3.170 121.810 118.600 0.066 0.000 2.413 168 c HA -0.322 nan 4.570 nan 0.000 0.277 168 c C 1.745 175.919 174.090 0.140 0.000 1.228 168 c CA 4.282 60.679 56.329 0.113 0.000 1.731 168 c CB -1.453 41.128 42.510 0.119 0.000 2.042 168 c HN 0.298 8.565 8.230 0.061 0.000 0.468 169 K N -1.445 119.020 120.400 0.108 0.000 2.211 169 K HA -0.348 nan 4.320 nan 0.000 0.203 169 K C 1.503 178.152 176.600 0.082 0.000 1.050 169 K CA 2.958 59.312 56.287 0.112 0.000 0.945 169 K CB -0.113 32.437 32.500 0.083 0.000 0.732 169 K HN 0.001 8.304 8.250 0.088 0.000 0.451 170 S N -1.552 114.175 115.700 0.044 0.000 2.383 170 S HA -0.189 nan 4.470 nan 0.000 0.227 170 S C 0.808 175.386 174.600 -0.037 0.000 1.026 170 S CA 2.541 60.747 58.200 0.010 0.000 0.981 170 S CB 0.243 63.442 63.200 -0.001 0.000 0.818 170 S HN -0.436 7.901 8.310 0.045 0.000 0.472 171 A N -0.949 121.822 122.820 -0.082 0.000 1.968 171 A HA -0.050 nan 4.320 nan 0.000 0.217 171 A C -0.131 177.171 177.584 -0.469 0.000 1.169 171 A CA 1.994 53.855 52.037 -0.293 0.000 0.638 171 A CB 0.751 19.526 19.000 -0.375 0.000 0.812 171 A HN -0.325 7.807 8.150 -0.030 0.000 0.446 172 Y N -5.008 115.320 120.300 0.046 0.000 2.562 172 Y HA 0.481 nan 4.550 nan 0.000 0.363 172 Y C -2.716 173.242 175.900 0.097 0.000 0.991 172 Y CA -3.931 54.227 58.100 0.098 0.000 1.121 172 Y CB -0.554 37.989 38.460 0.137 0.000 1.159 172 Y HN -0.444 7.896 8.280 0.100 0.000 0.651 173 P HA -0.202 nan 4.420 nan 0.000 0.260 173 P C 0.262 177.636 177.300 0.123 0.000 1.172 173 P CA 1.233 64.401 63.100 0.113 0.000 0.760 173 P CB -0.332 31.408 31.700 0.066 0.000 0.773 174 G N 3.895 112.758 108.800 0.104 0.000 2.155 174 G HA2 -0.381 nan 3.960 nan 0.000 0.257 174 G HA3 -0.381 nan 3.960 nan 0.000 0.257 174 G C 0.030 174.987 174.900 0.095 0.000 0.983 174 G CA 0.780 45.929 45.100 0.082 0.000 0.676 174 G HN 0.604 8.953 8.290 0.098 0.000 0.528 175 Q N -2.233 117.662 119.800 0.159 0.000 2.245 175 Q HA 0.128 nan 4.340 nan 0.000 0.250 175 Q C -0.299 175.840 176.000 0.232 0.000 0.830 175 Q CA -0.139 55.772 55.803 0.180 0.000 0.950 175 Q CB 1.768 30.682 28.738 0.292 0.000 1.124 175 Q HN -0.456 7.889 8.270 0.192 0.040 0.502 176 I N 0.520 121.216 120.570 0.209 0.000 2.352 176 I HA -0.001 nan 4.170 nan 0.000 0.290 176 I C -0.024 176.169 176.117 0.126 0.000 1.036 176 I CA -1.158 60.249 61.300 0.178 0.000 1.336 176 I CB -1.192 36.898 38.000 0.150 0.000 1.407 176 I HN -0.369 7.958 8.210 0.194 0.000 0.497 177 T N 5.039 119.667 114.554 0.123 0.000 2.897 177 T HA 0.453 nan 4.350 nan 0.000 0.278 177 T C 1.084 175.835 174.700 0.085 0.000 0.981 177 T CA -1.520 60.633 62.100 0.088 0.000 0.973 177 T CB 1.642 70.555 68.868 0.075 0.000 1.092 177 T HN -0.253 8.079 8.240 0.154 0.000 0.543 178 S N -1.975 113.761 115.700 0.060 0.000 2.547 178 S HA -0.230 nan 4.470 nan 0.000 0.235 178 S C 0.932 175.567 174.600 0.060 0.000 0.980 178 S CA 2.317 60.548 58.200 0.051 0.000 0.941 178 S CB -0.211 63.001 63.200 0.020 0.000 0.763 178 S HN 0.310 8.649 8.310 0.048 0.000 0.532 179 N N 0.013 118.763 118.700 0.083 0.000 2.251 179 N HA 0.155 nan 4.740 nan 0.000 0.217 179 N C -1.454 174.168 175.510 0.187 0.000 1.124 179 N CA -0.403 52.723 53.050 0.126 0.000 0.843 179 N CB 0.906 39.487 38.487 0.158 0.000 1.024 179 N HN -0.578 7.776 8.380 0.084 0.077 0.501 180 M N -0.407 119.289 119.600 0.160 0.000 2.518 180 M HA 0.481 nan 4.480 nan 0.000 0.300 180 M C -2.042 174.374 176.300 0.192 0.000 1.175 180 M CA -0.018 55.356 55.300 0.123 0.000 0.890 180 M CB 4.716 37.368 32.600 0.086 0.000 1.710 180 M HN -0.638 7.650 8.290 0.141 0.087 0.453 181 F N -3.673 116.315 119.950 0.064 0.000 2.620 181 F HA 0.628 nan 4.527 nan 0.000 0.320 181 F C -2.325 173.514 175.800 0.066 0.000 1.069 181 F CA -2.771 55.262 58.000 0.055 0.000 0.953 181 F CB 3.033 42.066 39.000 0.056 0.000 1.322 181 F HN 0.433 8.627 8.300 -0.177 0.000 0.479 182 c N 0.226 118.999 118.600 0.288 0.000 2.366 182 c HA 0.862 nan 4.570 nan 0.000 0.345 182 c C -1.196 173.104 174.090 0.349 0.000 1.209 182 c CA -0.922 55.526 56.329 0.199 0.000 2.050 182 c CB 1.802 44.391 42.510 0.131 0.000 2.359 182 c HN 0.833 9.252 8.230 0.315 0.000 0.527 183 A N 3.320 126.327 122.820 0.312 0.000 2.599 183 A HA 0.523 nan 4.320 nan 0.000 0.281 183 A C -2.561 175.062 177.584 0.064 0.000 1.137 183 A CA -0.057 52.072 52.037 0.154 0.000 0.767 183 A CB 1.989 21.004 19.000 0.025 0.000 1.266 183 A HN 0.490 8.858 8.150 0.364 0.000 0.420 184 Y N 1.813 122.148 120.300 0.058 0.000 2.350 184 Y HA -0.053 nan 4.550 nan 0.000 0.340 184 Y C 0.826 176.744 175.900 0.029 0.000 1.006 184 Y CA -1.429 56.693 58.100 0.038 0.000 1.166 184 Y CB 0.743 39.223 38.460 0.032 0.000 1.168 184 Y HN 0.258 8.602 8.280 0.107 0.000 0.502 185 L N 5.755 127.052 121.223 0.125 0.000 2.265 185 L HA -0.230 nan 4.340 nan 0.000 0.215 185 L C 1.410 178.323 176.870 0.072 0.000 1.117 185 L CA 1.933 56.816 54.840 0.071 0.000 0.782 185 L CB -1.273 40.810 42.059 0.039 0.000 0.914 185 L HN 0.534 8.828 8.230 0.107 0.000 0.441 186 E N -3.185 117.076 120.200 0.103 0.000 2.274 186 E HA -0.188 nan 4.350 nan 0.000 0.194 186 E C 0.600 177.235 176.600 0.058 0.000 0.996 186 E CA 0.310 56.749 56.400 0.066 0.000 0.840 186 E CB -0.067 29.666 29.700 0.055 0.000 0.772 186 E HN 0.225 8.648 8.360 0.146 0.025 0.491 187 G N 0.842 109.700 108.800 0.097 0.000 3.399 187 G HA2 -0.415 nan 3.960 nan 0.000 0.685 187 G HA3 -0.415 nan 3.960 nan 0.000 0.685 187 G C -0.877 174.055 174.900 0.053 0.000 0.952 187 G CA -0.299 44.850 45.100 0.081 0.000 0.793 187 G HN -0.620 7.611 8.290 0.154 0.152 0.492 188 K N 1.711 122.145 120.400 0.057 0.000 7.219 188 K HA -0.590 nan 4.320 nan 0.000 0.683 188 K C -2.326 174.397 176.600 0.204 0.000 2.548 188 K CA 1.007 57.360 56.287 0.109 0.000 1.868 188 K CB 0.156 32.695 32.500 0.064 0.000 1.932 188 K HN 0.368 8.670 8.250 0.086 0.000 0.297 189 D N -0.748 119.742 120.400 0.149 0.000 2.742 189 D HA 0.326 nan 4.640 nan 0.000 0.262 189 D C -1.401 174.969 176.300 0.116 0.000 1.240 189 D CA -0.490 53.598 54.000 0.147 0.000 0.752 189 D CB 3.961 44.830 40.800 0.115 0.000 1.290 189 D HN 0.031 8.468 8.370 0.112 0.000 0.420 190 S N -0.760 115.024 115.700 0.140 0.000 2.645 190 S HA 0.570 nan 4.470 nan 0.000 0.266 190 S C -1.061 173.581 174.600 0.070 0.000 1.258 190 S CA -0.276 57.990 58.200 0.111 0.000 0.990 190 S CB 1.241 64.541 63.200 0.167 0.000 0.967 190 S HN 0.261 8.679 8.310 0.180 0.000 0.556 191 c N -1.171 117.469 118.600 0.066 0.000 3.292 191 c HA 0.394 nan 4.570 nan 0.000 0.369 191 c C -1.700 172.447 174.090 0.096 0.000 1.664 191 c CA -1.012 55.352 56.329 0.057 0.000 1.204 191 c CB 3.091 45.611 42.510 0.018 0.000 1.978 191 c HN 0.298 8.836 8.230 0.081 -0.260 0.435 192 Q N 1.513 121.380 119.800 0.111 0.000 2.274 192 Q HA -0.113 nan 4.340 nan 0.000 0.280 192 Q C 0.607 176.777 176.000 0.282 0.000 1.047 192 Q CA 0.939 56.856 55.803 0.190 0.000 0.907 192 Q CB -0.249 28.604 28.738 0.191 0.000 1.171 192 Q HN 0.683 9.001 8.270 0.080 0.000 0.381 193 G N 7.014 115.997 108.800 0.305 0.000 2.232 193 G HA2 -0.416 nan 3.960 nan 0.000 0.226 193 G HA3 -0.416 nan 3.960 nan 0.000 0.226 193 G C 0.525 175.651 174.900 0.376 0.000 0.996 193 G CA 1.060 46.394 45.100 0.390 0.000 0.626 193 G HN 0.671 9.120 8.290 0.265 0.000 0.509 194 D N 1.501 122.055 120.400 0.258 0.000 2.347 194 D HA 0.009 nan 4.640 nan 0.000 0.213 194 D C 0.411 176.819 176.300 0.180 0.000 0.985 194 D CA 1.364 55.489 54.000 0.207 0.000 0.879 194 D CB 0.165 41.049 40.800 0.140 0.000 0.919 194 D HN 0.065 8.485 8.370 0.220 0.081 0.526 195 S N -0.543 115.268 115.700 0.185 0.000 2.715 195 S HA -0.506 nan 4.470 nan 0.000 0.318 195 S C 0.652 175.276 174.600 0.040 0.000 1.242 195 S CA 3.229 61.526 58.200 0.161 0.000 1.044 195 S CB -0.048 63.297 63.200 0.241 0.000 0.760 195 S HN -0.445 7.950 8.310 0.210 0.042 0.501 196 G N 5.238 114.046 108.800 0.013 0.000 2.267 196 G HA2 -0.452 nan 3.960 nan 0.000 0.257 196 G HA3 -0.452 nan 3.960 nan 0.000 0.257 196 G C -0.352 174.584 174.900 0.060 0.000 0.998 196 G CA 0.285 45.376 45.100 -0.015 0.000 0.620 196 G HN 0.767 8.997 8.290 0.066 0.099 0.529 197 G N 0.632 109.493 108.800 0.103 0.000 2.651 197 G HA2 0.209 nan 3.960 nan 0.000 0.260 197 G HA3 0.209 nan 3.960 nan 0.000 0.260 197 G C -2.651 172.332 174.900 0.139 0.000 1.216 197 G CA -1.737 43.438 45.100 0.125 0.000 0.913 197 G HN -0.447 7.810 8.290 0.110 0.099 0.535 198 P HA 0.335 nan 4.420 nan 0.000 0.288 198 P C -1.835 175.529 177.300 0.107 0.000 1.267 198 P CA -0.767 62.423 63.100 0.150 0.000 0.815 198 P CB 1.078 32.925 31.700 0.245 0.000 0.989 199 V N 2.294 122.251 119.914 0.072 0.000 2.349 199 V HA 0.342 nan 4.120 nan 0.000 0.284 199 V C -1.125 174.981 176.094 0.020 0.000 1.014 199 V CA -0.879 61.426 62.300 0.009 0.000 0.826 199 V CB 0.770 32.563 31.823 -0.049 0.000 1.009 199 V HN 0.290 8.452 8.190 0.093 0.084 0.431 200 V N 7.857 127.772 119.914 0.002 0.000 2.394 200 V HA 0.612 nan 4.120 nan 0.000 0.282 200 V C -1.552 174.523 176.094 -0.032 0.000 1.031 200 V CA -1.190 61.083 62.300 -0.044 0.000 0.881 200 V CB 1.898 33.677 31.823 -0.074 0.000 0.982 200 V HN 0.607 8.812 8.190 0.026 0.000 0.451 201 c N 7.743 126.312 118.600 -0.051 0.000 2.397 201 c HA 0.527 nan 4.570 nan 0.000 0.325 201 c C 0.034 174.094 174.090 -0.050 0.000 1.201 201 c CA -1.619 54.678 56.329 -0.054 0.000 1.377 201 c CB 2.008 44.467 42.510 -0.086 0.000 2.038 201 c HN 0.834 9.027 8.230 -0.062 0.000 0.457 202 S N 5.109 120.789 115.700 -0.034 0.000 3.614 202 S HA -0.435 nan 4.470 nan 0.000 0.360 202 S C 0.270 174.852 174.600 -0.030 0.000 1.023 202 S CA 1.226 59.409 58.200 -0.028 0.000 1.114 202 S CB -1.377 61.803 63.200 -0.034 0.000 0.907 202 S HN 1.068 9.363 8.310 -0.025 0.000 0.470 203 G N -5.438 103.343 108.800 -0.032 0.000 2.162 203 G HA2 -0.494 nan 3.960 nan 0.000 0.260 203 G HA3 -0.494 nan 3.960 nan 0.000 0.260 203 G C -1.069 173.783 174.900 -0.081 0.000 0.976 203 G CA 0.240 45.314 45.100 -0.043 0.000 0.655 203 G HN 0.270 8.546 8.290 -0.023 0.000 0.533 210 Q N 1.452 121.278 119.800 0.043 0.000 2.396 210 Q HA 0.259 nan 4.340 nan 0.000 0.220 210 Q C -0.633 175.557 176.000 0.317 0.000 0.900 210 Q CA 0.046 55.911 55.803 0.103 0.000 0.925 210 Q CB 2.693 31.420 28.738 -0.019 0.000 1.065 210 Q HN 0.728 9.010 8.270 0.021 0.000 0.535 211 G N -2.910 106.080 108.800 0.316 0.000 2.672 211 G HA2 0.598 nan 3.960 nan 0.000 0.292 211 G HA3 0.598 nan 3.960 nan 0.000 0.292 211 G C -3.150 171.863 174.900 0.189 0.000 1.375 211 G CA -0.796 44.502 45.100 0.330 0.000 0.890 211 G HN -0.288 8.119 8.290 0.195 0.000 0.476 212 I N 0.449 121.123 120.570 0.174 0.000 2.436 212 I HA 0.385 nan 4.170 nan 0.000 0.289 212 I C -0.556 175.686 176.117 0.207 0.000 1.010 212 I CA -1.347 60.048 61.300 0.158 0.000 1.098 212 I CB 3.689 41.746 38.000 0.095 0.000 1.266 212 I HN -0.314 7.982 8.210 0.143 0.000 0.434 213 V N 7.801 127.858 119.914 0.238 0.000 2.475 213 V HA -0.198 nan 4.120 nan 0.000 0.292 213 V C -0.681 175.453 176.094 0.066 0.000 1.003 213 V CA 1.865 64.252 62.300 0.145 0.000 1.120 213 V CB -2.040 29.895 31.823 0.187 0.000 0.937 213 V HN 0.546 8.866 8.190 0.217 0.000 0.476 214 S N 8.623 124.258 115.700 -0.109 0.000 3.066 214 S HA 0.553 nan 4.470 nan 0.000 0.235 214 S C -1.270 173.403 174.600 0.121 0.000 0.995 214 S CA 0.697 58.962 58.200 0.109 0.000 0.835 214 S CB 2.412 65.660 63.200 0.079 0.000 0.814 214 S HN -0.021 8.011 8.310 -0.464 0.000 0.594 215 W N -3.073 118.050 121.300 -0.295 0.000 2.959 215 W HA 0.346 nan 4.660 nan 0.000 0.358 215 W C -2.699 173.639 176.519 -0.302 0.000 1.228 215 W CA -0.767 56.412 57.345 -0.277 0.000 1.183 215 W CB 2.504 31.802 29.460 -0.270 0.000 1.467 215 W HN 0.380 8.285 8.180 -0.457 0.000 0.578 216 G N -3.155 105.711 108.800 0.110 0.000 2.451 216 G HA2 0.071 nan 3.960 nan 0.000 0.292 216 G HA3 0.071 nan 3.960 nan 0.000 0.292 216 G C -2.370 172.676 174.900 0.244 0.000 1.427 216 G CA 0.327 45.392 45.100 -0.059 0.000 0.792 216 G HN -0.050 8.468 8.290 0.380 0.000 0.498 220 c N 1.949 120.586 118.600 0.062 0.000 3.465 220 c HA 0.209 nan 4.570 nan 0.000 0.193 220 c C -1.307 172.815 174.090 0.053 0.000 1.515 220 c CA -1.132 55.230 56.329 0.055 0.000 1.340 220 c CB -1.504 41.031 42.510 0.042 0.000 1.928 220 c HN 0.325 8.589 8.230 0.056 0.000 0.510 221 Q N -1.606 118.226 119.800 0.053 0.000 2.985 221 Q HA 0.026 nan 4.340 nan 0.000 0.218 221 Q C -1.631 174.389 176.000 0.033 0.000 1.013 221 Q CA -0.258 55.569 55.803 0.039 0.000 0.946 221 Q CB 1.834 30.594 28.738 0.037 0.000 2.194 221 Q HN 0.142 8.448 8.270 0.060 0.000 0.539 222 K N 3.122 123.534 120.400 0.021 0.000 2.447 222 K HA -0.215 nan 4.320 nan 0.000 0.281 222 K C -0.100 176.494 176.600 -0.011 0.000 1.031 222 K CA 1.082 57.377 56.287 0.013 0.000 1.019 222 K CB -0.028 32.477 32.500 0.008 0.000 0.918 222 K HN 0.352 8.614 8.250 0.019 0.000 0.476 223 N N 2.591 121.282 118.700 -0.016 0.000 2.708 223 N HA -0.407 nan 4.740 nan 0.000 0.251 223 N C -1.166 174.258 175.510 -0.143 0.000 1.123 223 N CA 1.592 54.604 53.050 -0.063 0.000 0.739 223 N CB -0.203 38.241 38.487 -0.071 0.000 1.113 223 N HN 0.622 8.897 8.380 0.009 0.110 0.561 224 K N -2.386 117.963 120.400 -0.084 0.000 2.954 224 K HA 0.439 nan 4.320 nan 0.000 0.171 224 K C -2.379 174.266 176.600 0.074 0.000 1.079 224 K CA -2.997 53.235 56.287 -0.092 0.000 0.908 224 K CB 0.435 32.929 32.500 -0.009 0.000 1.142 224 K HN -0.475 7.697 8.250 -0.022 0.065 0.613 225 P HA -0.027 nan 4.420 nan 0.000 0.271 225 P C -0.176 177.176 177.300 0.086 0.000 1.233 225 P CA -0.423 62.745 63.100 0.113 0.000 0.789 225 P CB 0.924 32.681 31.700 0.095 0.000 0.951 226 G N -1.871 106.951 108.800 0.036 0.000 2.491 226 G HA2 0.062 nan 3.960 nan 0.000 0.242 226 G HA3 0.062 nan 3.960 nan 0.000 0.242 226 G C -1.355 173.251 174.900 -0.489 0.000 1.266 226 G CA -0.355 44.612 45.100 -0.223 0.000 0.844 226 G HN -0.343 8.118 8.290 0.116 -0.101 0.571 227 V N 3.150 122.455 119.914 -1.015 0.000 2.459 227 V HA 0.686 nan 4.120 nan 0.000 0.295 227 V C -0.977 174.379 176.094 -1.230 0.000 1.029 227 V CA -1.096 60.534 62.300 -1.117 0.000 0.874 227 V CB 1.010 31.753 31.823 -1.801 0.000 0.985 227 V HN 0.617 8.200 8.190 -1.011 0.000 0.438 228 Y N 5.117 125.024 120.300 -0.656 0.000 2.446 228 Y HA 0.438 nan 4.550 nan 0.000 0.345 228 Y C -0.245 175.355 175.900 -0.499 0.000 0.984 228 Y CA -2.317 55.384 58.100 -0.665 0.000 1.058 228 Y CB 3.579 41.324 38.460 -1.192 0.000 1.220 228 Y HN 1.031 8.931 8.280 -0.633 0.000 0.455 229 T N 5.697 120.202 114.554 -0.082 0.000 2.834 229 T HA -0.057 nan 4.350 nan 0.000 0.298 229 T C -0.574 174.240 174.700 0.190 0.000 0.966 229 T CA 1.208 63.349 62.100 0.069 0.000 1.141 229 T CB -0.223 68.686 68.868 0.068 0.000 0.905 229 T HN 0.397 8.616 8.240 -0.036 0.000 0.535 230 K N 7.934 128.533 120.400 0.332 0.000 2.171 230 K HA 0.031 nan 4.320 nan 0.000 0.274 230 K C 1.157 178.001 176.600 0.406 0.000 1.110 230 K CA -0.416 56.142 56.287 0.451 0.000 0.952 230 K CB -0.233 32.489 32.500 0.371 0.000 1.309 230 K HN 0.166 8.481 8.250 0.297 0.113 0.414 231 V N 4.973 125.117 119.914 0.383 0.000 2.392 231 V HA -0.417 nan 4.120 nan 0.000 0.249 231 V C 1.470 177.724 176.094 0.268 0.000 1.059 231 V CA 3.933 66.453 62.300 0.367 0.000 1.051 231 V CB -0.765 31.201 31.823 0.239 0.000 0.658 231 V HN 0.254 8.681 8.190 0.395 0.000 0.455 232 c N -2.110 116.580 118.600 0.150 0.000 2.409 232 c HA -0.269 nan 4.570 nan 0.000 0.284 232 c C 2.074 176.168 174.090 0.008 0.000 1.354 232 c CA 2.190 58.558 56.329 0.065 0.000 1.787 232 c CB -2.052 40.470 42.510 0.020 0.000 1.900 232 c HN 0.372 8.695 8.230 0.155 0.000 0.520 233 N N 1.698 120.350 118.700 -0.080 0.000 2.459 233 N HA -0.144 nan 4.740 nan 0.000 0.181 233 N C 0.693 175.955 175.510 -0.412 0.000 1.046 233 N CA 1.758 54.622 53.050 -0.310 0.000 0.904 233 N CB -0.213 37.951 38.487 -0.537 0.000 0.964 233 N HN -0.381 7.963 8.380 -0.015 0.027 0.444 234 Y N -3.912 116.464 120.300 0.127 0.000 2.531 234 Y HA 0.110 nan 4.550 nan 0.000 0.249 234 Y C 0.246 176.291 175.900 0.242 0.000 1.168 234 Y CA -0.121 58.117 58.100 0.231 0.000 1.226 234 Y CB 0.304 38.931 38.460 0.278 0.000 1.177 234 Y HN 0.001 8.173 8.280 0.112 0.176 0.527 235 V N 0.286 120.336 119.914 0.227 0.000 2.343 235 V HA -0.483 nan 4.120 nan 0.000 0.247 235 V C 1.470 177.626 176.094 0.103 0.000 1.051 235 V CA 4.875 67.257 62.300 0.137 0.000 1.036 235 V CB -0.872 30.994 31.823 0.072 0.000 0.654 235 V HN -0.577 7.642 8.190 0.152 0.062 0.451 236 S N -0.948 114.821 115.700 0.114 0.000 2.387 236 S HA -0.289 nan 4.470 nan 0.000 0.226 236 S C 1.564 176.240 174.600 0.127 0.000 1.026 236 S CA 2.782 61.034 58.200 0.086 0.000 0.972 236 S CB -0.028 63.218 63.200 0.076 0.000 0.814 236 S HN -0.085 8.294 8.310 0.115 0.000 0.477 237 W N 3.601 124.946 121.300 0.075 0.000 2.358 237 W HA -0.271 nan 4.660 nan 0.000 0.303 237 W C 1.269 177.802 176.519 0.023 0.000 1.208 237 W CA 2.933 60.326 57.345 0.079 0.000 1.274 237 W CB 0.040 29.624 29.460 0.206 0.000 1.138 237 W HN -0.399 8.026 8.180 0.408 0.000 0.515 238 I N -0.554 119.920 120.570 -0.161 0.000 2.127 238 I HA -0.779 nan 4.170 nan 0.000 0.241 238 I C 1.882 177.733 176.117 -0.443 0.000 1.075 238 I CA 4.505 65.531 61.300 -0.457 0.000 1.334 238 I CB -0.313 37.601 38.000 -0.143 0.000 1.040 238 I HN 0.349 8.707 8.210 0.246 0.000 0.405 239 K N -1.438 118.816 120.400 -0.243 0.000 2.057 239 K HA -0.439 nan 4.320 nan 0.000 0.207 239 K C 2.374 178.829 176.600 -0.241 0.000 1.049 239 K CA 3.683 59.838 56.287 -0.220 0.000 0.931 239 K CB -0.413 32.018 32.500 -0.114 0.000 0.714 239 K HN -0.204 7.967 8.250 -0.132 0.000 0.440 240 Q N -1.005 118.674 119.800 -0.202 0.000 2.050 240 Q HA -0.332 nan 4.340 nan 0.000 0.202 240 Q C 2.338 178.191 176.000 -0.244 0.000 0.980 240 Q CA 3.407 59.110 55.803 -0.167 0.000 0.840 240 Q CB 0.009 28.694 28.738 -0.088 0.000 0.898 240 Q HN -0.188 7.986 8.270 -0.160 0.000 0.424 241 T N 0.858 115.162 114.554 -0.416 0.000 2.746 241 T HA -0.219 nan 4.350 nan 0.000 0.267 241 T C 2.705 177.085 174.700 -0.534 0.000 1.039 241 T CA 4.391 66.198 62.100 -0.488 0.000 1.142 241 T CB -0.398 67.967 68.868 -0.838 0.000 0.866 241 T HN -0.293 7.649 8.240 -0.496 0.000 0.444 242 I N -1.817 118.312 120.570 -0.736 0.000 2.546 242 I HA -0.132 nan 4.170 nan 0.000 0.255 242 I C 1.340 177.253 176.117 -0.340 0.000 1.163 242 I CA 2.911 63.678 61.300 -0.889 0.000 1.457 242 I CB -0.804 36.433 38.000 -1.271 0.000 1.092 242 I HN 0.055 7.838 8.210 -0.712 0.000 0.434 243 A N 0.450 123.123 122.820 -0.243 0.000 2.121 243 A HA -0.152 nan 4.320 nan 0.000 0.218 243 A C 1.025 178.577 177.584 -0.054 0.000 1.154 243 A CA 2.454 54.423 52.037 -0.113 0.000 0.679 243 A CB -0.516 18.424 19.000 -0.099 0.000 0.795 243 A HN 0.121 8.095 8.150 -0.293 0.000 0.458 244 S N -4.471 111.192 115.700 -0.061 0.000 2.603 244 S HA 0.137 nan 4.470 nan 0.000 0.232 244 S C -1.220 173.403 174.600 0.040 0.000 1.016 244 S CA 0.386 58.579 58.200 -0.012 0.000 0.976 244 S CB 1.377 64.560 63.200 -0.028 0.000 0.921 244 S HN -0.478 7.581 8.310 -0.124 0.176 0.516 245 N N 0.000 118.761 118.700 0.101 0.000 1.763 245 N HA 0.000 nan 4.740 nan 0.000 0.220 245 N CA 0.000 53.182 53.050 0.220 0.000 0.885 245 N CB 0.000 38.678 38.487 0.318 0.000 1.341 245 N HN 0.000 8.431 8.380 0.086 0.000 0.667