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 1tnk_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 0.000 176.104 176.117 -0.022 0.000 1.063 16 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 16 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 17 V N 5.280 125.197 119.914 0.005 0.000 2.439 17 V HA 0.336 nan 4.120 nan 0.000 0.282 17 V C 0.429 176.538 176.094 0.025 0.000 1.039 17 V CA -1.513 60.791 62.300 0.006 0.000 0.913 17 V CB 0.361 32.193 31.823 0.014 0.000 0.983 17 V HN 0.966 9.172 8.190 0.027 0.000 0.460 18 G N 6.397 115.206 108.800 0.015 0.000 2.176 18 G HA2 -0.413 nan 3.960 nan 0.000 0.252 18 G HA3 -0.413 nan 3.960 nan 0.000 0.252 18 G C -0.604 174.326 174.900 0.049 0.000 1.024 18 G CA 0.530 45.642 45.100 0.020 0.000 0.755 18 G HN 0.699 8.991 8.290 0.004 0.000 0.507 19 G N -0.201 108.628 108.800 0.047 0.000 2.641 19 G HA2 0.726 nan 3.960 nan 0.000 0.239 19 G HA3 0.726 nan 3.960 nan 0.000 0.239 19 G C -1.357 173.621 174.900 0.131 0.000 1.402 19 G CA -1.348 43.798 45.100 0.077 0.000 1.046 19 G HN -0.524 7.746 8.290 0.018 0.032 0.565 20 Y N -6.586 113.701 120.300 -0.022 0.000 2.581 20 Y HA 0.391 nan 4.550 nan 0.000 0.345 20 Y C -1.425 174.453 175.900 -0.037 0.000 1.036 20 Y CA -2.935 55.150 58.100 -0.025 0.000 1.042 20 Y CB 0.890 39.338 38.460 -0.020 0.000 1.289 20 Y HN 0.091 8.204 8.280 -0.279 0.000 0.471 21 T N 3.852 118.416 114.554 0.017 0.000 2.817 21 T HA -0.149 nan 4.350 nan 0.000 0.295 21 T C 0.404 175.061 174.700 -0.072 0.000 0.958 21 T CA 1.763 63.827 62.100 -0.060 0.000 1.157 21 T CB -0.661 68.214 68.868 0.012 0.000 0.898 21 T HN 0.178 8.489 8.240 0.118 0.000 0.536 22 c N 5.275 123.747 118.600 -0.214 0.000 2.429 22 c HA -0.098 nan 4.570 nan 0.000 0.277 22 c C 0.486 174.563 174.090 -0.021 0.000 1.262 22 c CA -0.047 56.180 56.329 -0.170 0.000 1.733 22 c CB -0.468 41.901 42.510 -0.235 0.000 2.010 22 c HN 0.527 8.605 8.230 -0.253 0.000 0.483 23 G N -1.898 106.885 108.800 -0.027 0.000 2.770 23 G HA2 -0.211 nan 3.960 nan 0.000 0.686 23 G HA3 -0.211 nan 3.960 nan 0.000 0.686 23 G C -1.767 173.124 174.900 -0.015 0.000 1.180 23 G CA -0.856 44.245 45.100 0.001 0.000 0.767 23 G HN -0.331 7.927 8.290 -0.054 0.000 0.646 24 A N 4.558 127.380 122.820 0.005 0.000 2.545 24 A HA -0.089 nan 4.320 nan 0.000 0.253 24 A C 0.082 177.666 177.584 0.001 0.000 1.074 24 A CA 0.765 52.809 52.037 0.012 0.000 0.760 24 A CB -0.405 18.610 19.000 0.026 0.000 1.005 24 A HN 0.318 8.476 8.150 0.013 0.000 0.506 25 N N -0.577 118.118 118.700 -0.007 0.000 2.741 25 N HA -0.240 nan 4.740 nan 0.000 0.250 25 N C 0.399 175.884 175.510 -0.041 0.000 1.115 25 N CA 1.677 54.715 53.050 -0.021 0.000 0.724 25 N CB -1.669 36.819 38.487 0.002 0.000 1.090 25 N HN 0.445 8.824 8.380 -0.002 0.000 0.558 26 T N -7.722 106.798 114.554 -0.057 0.000 3.100 26 T HA -0.016 nan 4.350 nan 0.000 0.253 26 T C 0.160 174.798 174.700 -0.103 0.000 1.118 26 T CA 1.286 63.355 62.100 -0.050 0.000 1.058 26 T CB 0.634 69.489 68.868 -0.021 0.000 0.953 26 T HN -0.280 7.881 8.240 -0.062 0.042 0.515 27 V N 3.157 122.945 119.914 -0.211 0.000 2.260 27 V HA 0.477 nan 4.120 nan 0.000 0.263 27 V C -1.362 174.393 176.094 -0.565 0.000 1.036 27 V CA -3.460 58.567 62.300 -0.455 0.000 0.874 27 V CB -0.627 30.913 31.823 -0.471 0.000 1.116 27 V HN 0.023 8.061 8.190 -0.188 0.039 0.454 28 P HA 0.011 nan 4.420 nan 0.000 0.233 28 P C 0.355 177.601 177.300 -0.090 0.000 1.167 28 P CA 1.737 64.746 63.100 -0.151 0.000 0.770 28 P CB -0.162 31.527 31.700 -0.019 0.000 0.837 29 Y N -4.475 115.847 120.300 0.036 0.000 2.523 29 Y HA 0.098 nan 4.550 nan 0.000 0.279 29 Y C -0.567 175.367 175.900 0.056 0.000 1.139 29 Y CA -2.475 55.653 58.100 0.046 0.000 1.296 29 Y CB -1.553 36.930 38.460 0.038 0.000 1.045 29 Y HN -0.405 7.417 8.280 -0.693 0.043 0.538 30 Q N 1.889 121.538 119.800 -0.251 0.000 2.271 30 Q HA -0.039 nan 4.340 nan 0.000 0.273 30 Q C -1.042 175.034 176.000 0.127 0.000 1.051 30 Q CA 0.612 56.381 55.803 -0.056 0.000 0.901 30 Q CB 0.036 28.626 28.738 -0.247 0.000 1.174 30 Q HN -0.530 7.235 8.270 -0.577 0.159 0.385 31 V N 1.320 121.354 119.914 0.200 0.000 2.881 31 V HA 0.843 nan 4.120 nan 0.000 0.316 31 V C -1.945 174.337 176.094 0.315 0.000 1.070 31 V CA -3.551 58.883 62.300 0.223 0.000 0.976 31 V CB 3.020 34.918 31.823 0.126 0.000 1.038 31 V HN 0.317 8.513 8.190 0.186 0.105 0.446 32 S N 0.740 116.544 115.700 0.172 0.000 2.437 32 S HA 0.617 nan 4.470 nan 0.000 0.305 32 S C -0.708 173.816 174.600 -0.126 0.000 1.109 32 S CA -1.840 56.396 58.200 0.059 0.000 1.099 32 S CB 1.405 64.437 63.200 -0.280 0.000 1.004 32 S HN 0.461 8.727 8.310 0.103 0.106 0.475 33 L N 6.100 127.127 121.223 -0.326 0.000 2.265 33 L HA 0.450 nan 4.340 nan 0.000 0.288 33 L C -1.869 174.653 176.870 -0.580 0.000 1.058 33 L CA -0.815 53.724 54.840 -0.501 0.000 0.809 33 L CB 0.165 41.746 42.059 -0.796 0.000 1.179 33 L HN 0.727 8.749 8.230 -0.347 0.000 0.429 38 G N -1.494 107.063 108.800 -0.405 0.000 2.213 38 G HA2 -0.200 nan 3.960 nan 0.000 0.226 38 G HA3 -0.200 nan 3.960 nan 0.000 0.226 38 G C -1.817 173.014 174.900 -0.116 0.000 0.992 38 G CA -0.125 44.834 45.100 -0.234 0.000 0.632 38 G HN -0.181 7.919 8.290 -0.316 0.000 0.511 39 Y N -7.258 113.021 120.300 -0.035 0.000 2.604 39 Y HA 0.259 nan 4.550 nan 0.000 0.331 39 Y C -2.254 173.666 175.900 0.034 0.000 1.158 39 Y CA -2.704 55.384 58.100 -0.020 0.000 1.056 39 Y CB 0.778 39.226 38.460 -0.019 0.000 1.330 39 Y HN -0.856 6.922 8.280 -0.813 0.014 0.457 40 H N 4.184 123.267 119.070 0.021 0.000 3.107 40 H HA -0.182 nan 4.556 nan 0.000 0.301 40 H C -0.660 174.792 175.328 0.206 0.000 0.981 40 H CA 0.658 56.679 56.048 -0.044 0.000 1.443 40 H CB 0.102 29.776 29.762 -0.146 0.000 1.479 40 H HN 0.304 8.677 8.280 0.155 0.000 0.564 41 F N 2.950 122.603 119.950 -0.495 0.000 2.831 41 F HA 0.339 nan 4.527 nan 0.000 0.334 41 F C -1.635 173.966 175.800 -0.332 0.000 1.071 41 F CA -0.631 57.232 58.000 -0.227 0.000 1.172 41 F CB 1.120 40.125 39.000 0.009 0.000 1.054 41 F HN 0.091 7.950 8.300 -0.735 0.000 0.572 42 c N -0.973 116.941 118.600 -1.143 0.000 3.284 42 c HA 0.334 nan 4.570 nan 0.000 0.338 42 c C -1.051 172.841 174.090 -0.330 0.000 1.237 42 c CA -0.142 55.849 56.329 -0.563 0.000 1.276 42 c CB 4.289 46.475 42.510 -0.541 0.000 1.601 42 c HN -0.773 6.496 8.230 -1.601 0.000 0.494 43 G N -0.137 108.692 108.800 0.048 0.000 2.525 43 G HA2 0.695 nan 3.960 nan 0.000 0.287 43 G HA3 0.695 nan 3.960 nan 0.000 0.287 43 G C -2.277 172.661 174.900 0.065 0.000 1.350 43 G CA -1.106 44.112 45.100 0.197 0.000 1.039 43 G HN 0.746 9.076 8.290 0.065 0.000 0.513 44 G N -4.013 104.858 108.800 0.117 0.000 2.441 44 G HA2 0.436 nan 3.960 nan 0.000 0.294 44 G HA3 0.436 nan 3.960 nan 0.000 0.294 44 G C -2.851 172.136 174.900 0.145 0.000 1.393 44 G CA 0.436 45.592 45.100 0.093 0.000 0.796 44 G HN -0.656 7.889 8.290 0.175 -0.151 0.494 45 S N -0.708 115.080 115.700 0.147 0.000 2.557 45 S HA 0.692 nan 4.470 nan 0.000 0.291 45 S C -1.786 172.915 174.600 0.170 0.000 1.116 45 S CA -0.602 57.716 58.200 0.197 0.000 0.992 45 S CB 3.194 66.497 63.200 0.172 0.000 1.028 45 S HN 0.411 8.794 8.310 0.121 0.000 0.484 46 L N 5.878 127.218 121.223 0.195 0.000 2.315 46 L HA 0.374 nan 4.340 nan 0.000 0.283 46 L C -0.703 176.250 176.870 0.139 0.000 1.089 46 L CA -0.188 54.748 54.840 0.161 0.000 0.833 46 L CB 0.868 43.020 42.059 0.154 0.000 1.170 46 L HN 0.605 8.877 8.230 0.249 0.107 0.442 47 I N 2.538 123.184 120.570 0.127 0.000 3.854 47 I HA 0.192 nan 4.170 nan 0.000 0.312 47 I C -0.689 175.480 176.117 0.088 0.000 1.273 47 I CA 0.361 61.712 61.300 0.085 0.000 1.298 47 I CB 0.451 38.487 38.000 0.060 0.000 1.071 47 I HN 0.269 8.572 8.210 0.154 0.000 0.428 48 N N -1.288 117.491 118.700 0.132 0.000 3.277 48 N HA 0.121 nan 4.740 nan 0.000 0.278 48 N C -0.267 175.322 175.510 0.132 0.000 1.544 48 N CA -0.988 52.135 53.050 0.122 0.000 0.869 48 N CB 1.126 39.691 38.487 0.130 0.000 1.584 48 N HN -0.823 7.658 8.380 0.170 0.000 0.564 49 S N -3.571 112.193 115.700 0.106 0.000 2.537 49 S HA -0.362 nan 4.470 nan 0.000 0.240 49 S C 0.537 175.173 174.600 0.060 0.000 0.981 49 S CA 2.834 61.081 58.200 0.077 0.000 0.948 49 S CB -0.267 62.967 63.200 0.055 0.000 0.759 49 S HN 0.342 8.710 8.310 0.097 0.000 0.531 50 Q N -0.198 119.656 119.800 0.089 0.000 2.140 50 Q HA 0.229 nan 4.340 nan 0.000 0.227 50 Q C -1.973 173.912 176.000 -0.192 0.000 0.798 50 Q CA -0.216 55.555 55.803 -0.053 0.000 0.987 50 Q CB 2.594 31.298 28.738 -0.057 0.000 1.161 50 Q HN -0.132 8.489 8.270 0.178 -0.244 0.480 51 W N -2.329 118.974 121.300 0.006 0.000 2.785 51 W HA 0.463 nan 4.660 nan 0.000 0.333 51 W C -1.820 174.708 176.519 0.015 0.000 1.062 51 W CA -0.803 56.542 57.345 0.000 0.000 1.233 51 W CB 3.514 32.961 29.460 -0.021 0.000 1.413 51 W HN -0.419 8.078 8.180 0.284 -0.146 0.489 52 V N 3.054 123.129 119.914 0.269 0.000 2.555 52 V HA 0.741 nan 4.120 nan 0.000 0.302 52 V C -2.272 173.935 176.094 0.189 0.000 1.038 52 V CA -1.451 60.958 62.300 0.181 0.000 0.887 52 V CB 3.073 34.960 31.823 0.107 0.000 0.991 52 V HN 0.895 9.247 8.190 0.269 0.000 0.434 53 V N 7.170 127.172 119.914 0.147 0.000 2.513 53 V HA 0.879 nan 4.120 nan 0.000 0.299 53 V C -2.482 173.671 176.094 0.098 0.000 1.035 53 V CA -2.526 59.853 62.300 0.132 0.000 0.889 53 V CB 2.797 34.691 31.823 0.119 0.000 0.988 53 V HN 0.558 8.831 8.190 0.137 0.000 0.440 54 S N 6.700 122.445 115.700 0.076 0.000 2.903 54 S HA 0.498 nan 4.470 nan 0.000 0.314 54 S C -2.284 172.304 174.600 -0.020 0.000 1.177 54 S CA -1.853 56.361 58.200 0.023 0.000 0.859 54 S CB 3.162 66.358 63.200 -0.006 0.000 1.265 54 S HN 0.814 9.182 8.310 0.096 0.000 0.584 55 A N -0.027 122.731 122.820 -0.103 0.000 2.331 55 A HA 0.251 nan 4.320 nan 0.000 0.283 55 A C 0.780 178.224 177.584 -0.233 0.000 1.142 55 A CA -0.797 51.129 52.037 -0.185 0.000 0.812 55 A CB 0.655 19.429 19.000 -0.377 0.000 1.074 55 A HN 0.328 8.404 8.150 -0.123 0.000 0.497 56 A N 4.909 127.545 122.820 -0.307 0.000 2.019 56 A HA -0.221 nan 4.320 nan 0.000 0.219 56 A C 1.728 179.059 177.584 -0.421 0.000 1.164 56 A CA 2.970 54.706 52.037 -0.503 0.000 0.644 56 A CB -0.614 17.686 19.000 -1.166 0.000 0.805 56 A HN 0.646 8.630 8.150 -0.279 -0.001 0.449 57 H N -4.263 114.667 119.070 -0.233 0.000 2.559 57 H HA -0.047 nan 4.556 nan 0.000 0.273 57 H C 0.570 175.962 175.328 0.107 0.000 1.000 57 H CA 1.687 57.755 56.048 0.034 0.000 1.195 57 H CB -0.673 29.170 29.762 0.135 0.000 1.368 57 H HN 0.282 8.762 8.280 -0.188 -0.313 0.592 58 c N -0.795 117.712 118.600 -0.157 0.000 2.562 58 c HA -0.026 nan 4.570 nan 0.000 0.266 58 c C 0.218 174.419 174.090 0.185 0.000 1.382 58 c CA 0.598 56.958 56.329 0.052 0.000 1.742 58 c CB -1.476 41.003 42.510 -0.052 0.000 1.812 58 c HN -0.091 7.775 8.230 -0.300 0.184 0.559 59 Y N 2.190 122.508 120.300 0.031 0.000 2.810 59 Y HA -0.337 nan 4.550 nan 0.000 0.332 59 Y C -1.418 174.491 175.900 0.015 0.000 1.243 59 Y CA 1.657 59.776 58.100 0.031 0.000 1.537 59 Y CB 0.209 38.666 38.460 -0.004 0.000 1.265 59 Y HN -0.599 7.603 8.280 0.157 0.172 0.572 60 K N 7.427 127.190 120.400 -1.061 0.000 2.568 60 K HA 0.186 nan 4.320 nan 0.000 0.273 60 K C -2.076 174.044 176.600 -0.800 0.000 0.951 60 K CA -1.318 54.435 56.287 -0.891 0.000 0.854 60 K CB 2.666 34.794 32.500 -0.620 0.000 1.424 60 K HN -0.006 7.690 8.250 -0.923 0.000 0.427 61 S N 0.202 115.606 115.700 -0.492 0.000 2.610 61 S HA 0.147 nan 4.470 nan 0.000 0.273 61 S C 0.724 175.206 174.600 -0.197 0.000 1.274 61 S CA 0.298 58.349 58.200 -0.249 0.000 1.023 61 S CB 0.339 63.468 63.200 -0.117 0.000 0.962 61 S HN 0.097 8.155 8.310 -0.421 0.000 0.523 62 G N 1.562 110.285 108.800 -0.128 0.000 2.256 62 G HA2 -0.175 nan 3.960 nan 0.000 0.272 62 G HA3 -0.175 nan 3.960 nan 0.000 0.272 62 G C -0.498 174.332 174.900 -0.117 0.000 1.076 62 G CA -0.092 44.939 45.100 -0.115 0.000 0.882 62 G HN 0.241 8.473 8.290 -0.097 0.000 0.497 63 I N 0.153 120.671 120.570 -0.086 0.000 2.371 63 I HA -0.071 nan 4.170 nan 0.000 0.290 63 I C -1.818 174.269 176.117 -0.050 0.000 1.028 63 I CA -0.210 61.071 61.300 -0.032 0.000 1.345 63 I CB 0.382 38.394 38.000 0.019 0.000 1.407 63 I HN -0.331 7.829 8.210 -0.084 0.000 0.501 64 Q N 7.724 127.483 119.800 -0.068 0.000 2.290 64 Q HA 0.589 nan 4.340 nan 0.000 0.259 64 Q C -1.593 174.352 176.000 -0.091 0.000 0.941 64 Q CA -1.356 54.397 55.803 -0.083 0.000 0.912 64 Q CB 2.679 31.342 28.738 -0.126 0.000 1.244 64 Q HN 0.275 8.502 8.270 -0.072 0.000 0.441 65 V N 7.725 127.607 119.914 -0.053 0.000 2.432 65 V HA 0.332 nan 4.120 nan 0.000 0.271 65 V C -1.293 174.803 176.094 0.004 0.000 1.046 65 V CA -0.168 62.111 62.300 -0.036 0.000 0.945 65 V CB -0.005 31.812 31.823 -0.010 0.000 0.992 65 V HN 0.932 9.101 8.190 -0.036 0.000 0.471 66 R N 6.819 127.307 120.500 -0.021 0.000 2.288 66 R HA 0.776 nan 4.340 nan 0.000 0.326 66 R C -0.894 175.479 176.300 0.120 0.000 0.959 66 R CA -1.201 54.938 56.100 0.066 0.000 0.834 66 R CB 0.713 30.922 30.300 -0.151 0.000 1.157 66 R HN 0.731 8.962 8.270 -0.065 0.000 0.470 70 E N 0.187 120.499 120.200 0.186 0.000 2.283 70 E HA 0.104 nan 4.350 nan 0.000 0.278 70 E C -1.206 175.590 176.600 0.327 0.000 1.027 70 E CA 0.416 56.952 56.400 0.226 0.000 0.843 70 E CB 0.930 30.721 29.700 0.151 0.000 1.062 70 E HN -0.519 7.933 8.360 0.210 0.034 0.401 71 D N 3.745 124.293 120.400 0.248 0.000 3.136 71 D HA 0.136 nan 4.640 nan 0.000 0.254 71 D C -1.074 175.415 176.300 0.315 0.000 1.563 71 D CA 0.975 55.140 54.000 0.275 0.000 1.225 71 D CB 2.709 43.589 40.800 0.133 0.000 1.079 71 D HN 0.027 8.497 8.370 0.165 0.000 0.314 72 N N 0.814 119.613 118.700 0.165 0.000 2.416 72 N HA 0.101 nan 4.740 nan 0.000 0.265 72 N C 2.170 177.689 175.510 0.016 0.000 1.195 72 N CA 0.245 53.361 53.050 0.110 0.000 0.943 72 N CB 0.527 39.057 38.487 0.072 0.000 1.115 72 N HN -0.460 8.227 8.380 0.126 -0.231 0.481 73 I N 2.178 122.675 120.570 -0.121 0.000 3.001 73 I HA -0.241 nan 4.170 nan 0.000 0.268 73 I C -0.325 175.707 176.117 -0.142 0.000 1.267 73 I CA 2.023 63.158 61.300 -0.275 0.000 1.472 73 I CB -0.397 37.206 38.000 -0.663 0.000 1.089 73 I HN 0.203 8.353 8.210 -0.101 0.000 0.468 74 N N -2.795 115.866 118.700 -0.065 0.000 2.236 74 N HA 0.093 nan 4.740 nan 0.000 0.196 74 N C -0.871 174.641 175.510 0.004 0.000 1.114 74 N CA 0.305 53.339 53.050 -0.028 0.000 0.859 74 N CB 1.144 39.624 38.487 -0.012 0.000 0.982 74 N HN 0.033 8.379 8.380 -0.056 0.000 0.493 75 V N -0.281 119.644 119.914 0.018 0.000 2.588 75 V HA 0.091 nan 4.120 nan 0.000 0.304 75 V C -0.974 175.153 176.094 0.054 0.000 1.042 75 V CA -1.042 61.279 62.300 0.035 0.000 0.877 75 V CB 3.063 34.905 31.823 0.032 0.000 0.996 75 V HN -0.772 7.258 8.190 0.010 0.166 0.425 76 V N 6.520 126.469 119.914 0.058 0.000 2.415 76 V HA -0.077 nan 4.120 nan 0.000 0.267 76 V C -0.134 175.975 176.094 0.025 0.000 1.042 76 V CA 0.589 62.922 62.300 0.054 0.000 1.000 76 V CB -0.935 30.915 31.823 0.044 0.000 1.015 76 V HN 0.391 8.612 8.190 0.051 0.000 0.478 77 E N 8.002 128.215 120.200 0.022 0.000 2.511 77 E HA 0.153 nan 4.350 nan 0.000 0.209 77 E C 0.531 177.131 176.600 -0.000 0.000 0.986 77 E CA -0.135 56.274 56.400 0.016 0.000 0.974 77 E CB 0.888 30.606 29.700 0.031 0.000 1.030 77 E HN 0.402 9.307 8.360 0.025 -0.530 0.490 78 G N -0.034 108.754 108.800 -0.020 0.000 2.231 78 G HA2 -0.244 nan 3.960 nan 0.000 0.206 78 G HA3 -0.244 nan 3.960 nan 0.000 0.206 78 G C -0.036 174.838 174.900 -0.043 0.000 0.996 78 G CA 0.165 45.244 45.100 -0.036 0.000 0.645 78 G HN 0.077 8.590 8.290 -0.027 -0.238 0.498 79 N N -0.274 118.409 118.700 -0.029 0.000 2.203 79 N HA 0.156 nan 4.740 nan 0.000 0.207 79 N C -0.973 174.514 175.510 -0.039 0.000 1.130 79 N CA 0.029 53.064 53.050 -0.026 0.000 0.861 79 N CB 0.665 39.153 38.487 0.001 0.000 1.005 79 N HN 0.267 8.639 8.380 -0.012 0.000 0.507 80 E N -0.481 119.667 120.200 -0.086 0.000 2.366 80 E HA 0.052 nan 4.350 nan 0.000 0.266 80 E C -0.979 175.473 176.600 -0.246 0.000 1.051 80 E CA -0.100 56.223 56.400 -0.128 0.000 0.884 80 E CB 0.464 30.042 29.700 -0.203 0.000 1.006 80 E HN -0.493 7.739 8.360 -0.104 0.065 0.417 81 Q N 2.925 122.649 119.800 -0.127 0.000 2.290 81 Q HA 0.318 nan 4.340 nan 0.000 0.269 81 Q C -1.496 174.577 176.000 0.123 0.000 1.016 81 Q CA -1.199 54.546 55.803 -0.097 0.000 0.754 81 Q CB 3.052 31.783 28.738 -0.013 0.000 1.247 81 Q HN 0.234 8.516 8.270 0.019 0.000 0.451 82 F N 3.173 123.108 119.950 -0.025 0.000 2.361 82 F HA 0.611 nan 4.527 nan 0.000 0.364 82 F C -0.308 175.471 175.800 -0.035 0.000 1.117 82 F CA -2.962 55.017 58.000 -0.034 0.000 1.071 82 F CB 0.254 39.231 39.000 -0.039 0.000 1.188 82 F HN 0.279 8.495 8.300 -0.139 0.000 0.464 83 I N 5.106 125.762 120.570 0.143 0.000 2.466 83 I HA 0.244 nan 4.170 nan 0.000 0.289 83 I C -1.227 174.898 176.117 0.013 0.000 1.026 83 I CA -1.311 60.021 61.300 0.053 0.000 1.078 83 I CB 3.798 41.811 38.000 0.021 0.000 1.249 83 I HN 0.901 9.195 8.210 0.139 0.000 0.429 84 S N 6.240 121.937 115.700 -0.005 0.000 2.572 84 S HA 0.157 nan 4.470 nan 0.000 0.279 84 S C -0.473 174.095 174.600 -0.053 0.000 1.341 84 S CA -0.399 57.783 58.200 -0.031 0.000 1.043 84 S CB 0.857 64.039 63.200 -0.029 0.000 0.887 84 S HN 0.486 8.798 8.310 0.003 0.000 0.516 85 A N 4.026 126.810 122.820 -0.059 0.000 2.401 85 A HA 0.320 nan 4.320 nan 0.000 0.259 85 A C 0.436 177.972 177.584 -0.081 0.000 1.103 85 A CA -0.661 51.329 52.037 -0.078 0.000 0.789 85 A CB 0.401 19.367 19.000 -0.057 0.000 1.035 85 A HN 0.467 8.586 8.150 -0.052 0.000 0.491 86 S N 3.056 118.687 115.700 -0.114 0.000 2.483 86 S HA 0.040 nan 4.470 nan 0.000 0.221 86 S C 0.365 174.922 174.600 -0.071 0.000 1.030 86 S CA 0.734 58.879 58.200 -0.092 0.000 0.925 86 S CB 1.003 64.136 63.200 -0.110 0.000 0.795 86 S HN 0.759 8.971 8.310 -0.163 0.000 0.511 87 K N 1.709 122.053 120.400 -0.093 0.000 2.542 87 K HA 0.152 nan 4.320 nan 0.000 0.259 87 K C -2.234 174.375 176.600 0.015 0.000 0.932 87 K CA 0.025 56.296 56.287 -0.027 0.000 0.820 87 K CB 2.659 35.141 32.500 -0.030 0.000 1.345 87 K HN -0.821 7.336 8.250 -0.155 0.000 0.432 88 S N 3.122 118.886 115.700 0.107 0.000 2.500 88 S HA 0.605 nan 4.470 nan 0.000 0.301 88 S C -0.866 173.859 174.600 0.207 0.000 1.092 88 S CA -0.634 57.674 58.200 0.181 0.000 1.030 88 S CB 1.801 65.160 63.200 0.265 0.000 1.031 88 S HN 0.291 8.670 8.310 0.115 0.000 0.483 89 I N 6.637 127.350 120.570 0.240 0.000 2.420 89 I HA 0.129 nan 4.170 nan 0.000 0.282 89 I C -1.708 174.575 176.117 0.277 0.000 1.019 89 I CA -0.592 60.852 61.300 0.240 0.000 1.130 89 I CB 2.314 40.472 38.000 0.263 0.000 1.262 89 I HN 1.006 9.265 8.210 0.265 0.110 0.454 90 V N 7.522 127.527 119.914 0.151 0.000 2.583 90 V HA 0.029 nan 4.120 nan 0.000 0.287 90 V C -0.162 175.995 176.094 0.105 0.000 1.051 90 V CA -1.146 61.205 62.300 0.085 0.000 1.010 90 V CB 0.020 31.794 31.823 -0.082 0.000 0.988 90 V HN 0.307 8.545 8.190 0.081 0.000 0.478 91 H N 8.351 127.359 119.070 -0.105 0.000 3.173 91 H HA -0.090 nan 4.556 nan 0.000 0.311 91 H C 0.744 175.956 175.328 -0.194 0.000 0.972 91 H CA 0.693 56.470 56.048 -0.452 0.000 1.384 91 H CB 1.453 30.841 29.762 -0.623 0.000 1.349 91 H HN -0.109 8.196 8.280 0.042 0.000 0.582 92 P HA -0.081 nan 4.420 nan 0.000 0.222 92 P C -0.413 176.855 177.300 -0.054 0.000 1.147 92 P CA 1.728 64.696 63.100 -0.220 0.000 0.790 92 P CB 0.246 31.811 31.700 -0.225 0.000 0.780 93 S N -2.110 113.653 115.700 0.105 0.000 2.574 93 S HA 0.085 nan 4.470 nan 0.000 0.242 93 S C -1.041 173.653 174.600 0.157 0.000 0.982 93 S CA -0.396 57.898 58.200 0.156 0.000 0.977 93 S CB 0.566 63.865 63.200 0.164 0.000 0.814 93 S HN -0.569 7.789 8.310 0.098 0.010 0.464 94 Y N 4.914 125.246 120.300 0.054 0.000 2.721 94 Y HA -0.328 nan 4.550 nan 0.000 0.329 94 Y C -1.494 174.395 175.900 -0.019 0.000 1.211 94 Y CA 1.106 59.203 58.100 -0.005 0.000 1.512 94 Y CB 0.136 38.590 38.460 -0.010 0.000 1.249 94 Y HN -0.631 7.744 8.280 0.267 0.066 0.549 95 N N 8.320 126.671 118.700 -0.581 0.000 2.476 95 N HA 0.212 nan 4.740 nan 0.000 0.257 95 N C 0.012 174.986 175.510 -0.893 0.000 0.970 95 N CA -1.290 51.400 53.050 -0.599 0.000 0.938 95 N CB 1.368 39.679 38.487 -0.292 0.000 1.144 95 N HN -0.187 7.986 8.380 -0.345 0.000 0.500 96 S N 5.958 121.116 115.700 -0.903 0.000 2.481 96 S HA -0.083 nan 4.470 nan 0.000 0.231 96 S C 0.909 175.329 174.600 -0.300 0.000 0.996 96 S CA 2.286 60.144 58.200 -0.569 0.000 0.942 96 S CB -0.026 63.038 63.200 -0.226 0.000 0.768 96 S HN 0.565 8.429 8.310 -0.743 0.000 0.520 97 N N 1.672 120.204 118.700 -0.281 0.000 2.251 97 N HA 0.003 nan 4.740 nan 0.000 0.181 97 N C 1.415 176.761 175.510 -0.273 0.000 1.019 97 N CA 1.976 54.892 53.050 -0.224 0.000 0.862 97 N CB 0.278 38.661 38.487 -0.175 0.000 0.992 97 N HN 0.103 8.510 8.380 -0.305 -0.210 0.429 98 T N -4.808 109.578 114.554 -0.280 0.000 3.065 98 T HA 0.108 nan 4.350 nan 0.000 0.252 98 T C 0.626 175.106 174.700 -0.367 0.000 1.099 98 T CA -0.291 61.628 62.100 -0.302 0.000 1.063 98 T CB 1.023 69.775 68.868 -0.193 0.000 0.948 98 T HN -0.448 7.915 8.240 -0.268 -0.284 0.506 99 L N -2.236 118.803 121.223 -0.306 0.000 4.496 99 L HA -0.390 nan 4.340 nan 0.000 0.419 99 L C -1.085 175.790 176.870 0.007 0.000 1.139 99 L CA -0.060 54.697 54.840 -0.140 0.000 0.975 99 L CB -2.747 39.155 42.059 -0.261 0.000 2.099 99 L HN 0.171 8.157 8.230 -0.328 0.047 0.818 100 N N 0.722 119.393 118.700 -0.048 0.000 2.492 100 N HA -0.133 nan 4.740 nan 0.000 0.262 100 N C -0.025 175.524 175.510 0.065 0.000 1.202 100 N CA 1.196 54.262 53.050 0.027 0.000 0.926 100 N CB 0.589 39.070 38.487 -0.011 0.000 1.078 100 N HN -0.679 7.554 8.380 -0.134 0.066 0.454 101 N N 0.204 118.947 118.700 0.072 0.000 2.758 101 N HA -0.469 nan 4.740 nan 0.000 0.248 101 N C -1.286 174.198 175.510 -0.043 0.000 1.076 101 N CA 1.433 54.429 53.050 -0.091 0.000 0.696 101 N CB -1.436 36.913 38.487 -0.230 0.000 0.979 101 N HN 0.649 9.097 8.380 0.112 0.000 0.550 102 D N -0.135 120.300 120.400 0.058 0.000 2.551 102 D HA 0.110 nan 4.640 nan 0.000 0.223 102 D C -1.809 174.411 176.300 -0.133 0.000 1.144 102 D CA -0.425 53.607 54.000 0.054 0.000 1.025 102 D CB -0.434 40.511 40.800 0.242 0.000 1.085 102 D HN -0.228 8.196 8.370 0.089 0.000 0.506 103 I N 3.196 123.616 120.570 -0.250 0.000 2.775 103 I HA 0.640 nan 4.170 nan 0.000 0.295 103 I C -3.101 172.978 176.117 -0.062 0.000 1.287 103 I CA -0.935 60.248 61.300 -0.195 0.000 1.029 103 I CB 3.862 41.611 38.000 -0.418 0.000 1.282 103 I HN -0.233 7.768 8.210 -0.269 0.048 0.426 104 M N 6.290 125.935 119.600 0.075 0.000 2.484 104 M HA 0.762 nan 4.480 nan 0.000 0.289 104 M C -2.648 173.802 176.300 0.250 0.000 1.206 104 M CA -0.970 54.446 55.300 0.193 0.000 0.892 104 M CB 4.728 37.383 32.600 0.091 0.000 1.712 104 M HN 0.476 8.798 8.290 0.054 0.000 0.462 105 L N 2.547 123.951 121.223 0.301 0.000 2.325 105 L HA 0.821 nan 4.340 nan 0.000 0.278 105 L C -1.438 175.620 176.870 0.314 0.000 1.023 105 L CA -1.021 53.987 54.840 0.280 0.000 0.811 105 L CB 2.555 44.713 42.059 0.164 0.000 1.249 105 L HN 0.659 9.112 8.230 0.373 0.000 0.431 106 I N 1.703 122.443 120.570 0.284 0.000 2.418 106 I HA 0.409 nan 4.170 nan 0.000 0.287 106 I C -1.929 174.133 176.117 -0.091 0.000 1.008 106 I CA -1.051 60.317 61.300 0.114 0.000 1.104 106 I CB 2.356 40.395 38.000 0.065 0.000 1.264 106 I HN 1.006 9.400 8.210 0.308 0.000 0.438 107 K N 7.287 127.403 120.400 -0.474 0.000 2.172 107 K HA 0.569 nan 4.320 nan 0.000 0.276 107 K C -1.213 175.085 176.600 -0.503 0.000 1.013 107 K CA -1.358 54.309 56.287 -1.033 0.000 0.913 107 K CB 2.060 33.673 32.500 -1.478 0.000 1.055 107 K HN 0.656 8.720 8.250 -0.309 0.000 0.461 108 L N 5.298 126.266 121.223 -0.426 0.000 2.395 108 L HA 0.099 nan 4.340 nan 0.000 0.269 108 L C 0.846 177.594 176.870 -0.204 0.000 1.133 108 L CA -0.162 54.542 54.840 -0.226 0.000 0.812 108 L CB 0.175 42.148 42.059 -0.143 0.000 1.125 108 L HN 0.721 8.519 8.230 -0.537 0.109 0.452 109 K N 1.723 122.046 120.400 -0.129 0.000 2.103 109 K HA -0.314 nan 4.320 nan 0.000 0.207 109 K C -0.074 176.476 176.600 -0.082 0.000 1.048 109 K CA 2.675 58.903 56.287 -0.099 0.000 0.930 109 K CB 0.257 32.718 32.500 -0.064 0.000 0.716 109 K HN 0.606 8.791 8.250 -0.107 0.000 0.444 110 S N -3.676 111.981 115.700 -0.071 0.000 2.595 110 S HA 0.147 nan 4.470 nan 0.000 0.281 110 S C -1.688 172.882 174.600 -0.050 0.000 1.117 110 S CA -1.579 56.590 58.200 -0.052 0.000 0.873 110 S CB 2.939 66.120 63.200 -0.032 0.000 1.108 110 S HN -0.652 7.604 8.310 -0.070 0.013 0.477 111 A N 0.546 123.347 122.820 -0.032 0.000 2.450 111 A HA 0.044 nan 4.320 nan 0.000 0.255 111 A C -0.105 177.476 177.584 -0.005 0.000 1.096 111 A CA -0.194 51.833 52.037 -0.017 0.000 0.778 111 A CB 0.200 19.200 19.000 0.000 0.000 1.031 111 A HN 0.169 8.303 8.150 -0.027 0.000 0.494 112 A N 4.921 127.743 122.820 0.004 0.000 2.507 112 A HA -0.082 nan 4.320 nan 0.000 0.235 112 A C -1.021 176.572 177.584 0.015 0.000 1.070 112 A CA 0.345 52.391 52.037 0.014 0.000 0.768 112 A CB 0.621 19.639 19.000 0.030 0.000 1.011 112 A HN 0.525 8.676 8.150 0.002 0.000 0.502 113 S N 0.750 116.456 115.700 0.010 0.000 2.416 113 S HA 0.028 nan 4.470 nan 0.000 0.287 113 S C -0.737 173.873 174.600 0.017 0.000 1.139 113 S CA -0.614 57.592 58.200 0.009 0.000 1.058 113 S CB 0.195 63.394 63.200 -0.002 0.000 0.967 113 S HN 0.115 8.800 8.310 0.006 -0.371 0.495 114 L N 6.707 127.944 121.223 0.023 0.000 2.292 114 L HA 0.291 nan 4.340 nan 0.000 0.284 114 L C -0.751 176.134 176.870 0.025 0.000 1.065 114 L CA -0.616 54.242 54.840 0.030 0.000 0.806 114 L CB 0.636 42.719 42.059 0.039 0.000 1.175 114 L HN 0.274 8.517 8.230 0.021 0.000 0.431 115 N N 3.606 122.322 118.700 0.027 0.000 3.204 115 N HA 0.272 nan 4.740 nan 0.000 0.285 115 N C -0.483 175.043 175.510 0.027 0.000 1.536 115 N CA -0.766 52.297 53.050 0.022 0.000 0.832 115 N CB 1.469 39.965 38.487 0.014 0.000 1.645 115 N HN 0.434 8.833 8.380 0.032 0.000 0.586 116 S N -2.329 113.385 115.700 0.023 0.000 2.440 116 S HA -0.257 nan 4.470 nan 0.000 0.240 116 S C 0.733 175.347 174.600 0.023 0.000 1.014 116 S CA 2.667 60.882 58.200 0.025 0.000 0.980 116 S CB -0.102 63.110 63.200 0.019 0.000 0.775 116 S HN 0.234 8.555 8.310 0.018 0.000 0.499 117 R N -2.029 118.483 120.500 0.019 0.000 2.282 117 R HA 0.170 nan 4.340 nan 0.000 0.195 117 R C -1.368 174.943 176.300 0.018 0.000 0.909 117 R CA 0.549 56.657 56.100 0.014 0.000 1.039 117 R CB 2.020 32.326 30.300 0.011 0.000 1.015 117 R HN -0.343 8.170 8.270 0.018 -0.231 0.513 118 V N -0.696 119.235 119.914 0.029 0.000 2.409 118 V HA 0.283 nan 4.120 nan 0.000 0.290 118 V C -2.294 173.835 176.094 0.058 0.000 1.017 118 V CA -1.576 60.750 62.300 0.043 0.000 0.841 118 V CB 1.994 33.841 31.823 0.041 0.000 1.003 118 V HN -0.630 7.788 8.190 0.027 -0.212 0.426 119 A N 7.179 130.049 122.820 0.084 0.000 2.486 119 A HA 0.613 nan 4.320 nan 0.000 0.300 119 A C -2.002 175.675 177.584 0.155 0.000 1.048 119 A CA -1.156 50.944 52.037 0.106 0.000 0.696 119 A CB 2.885 21.950 19.000 0.108 0.000 1.278 119 A HN -0.160 7.930 8.150 0.088 0.113 0.405 120 S N 0.504 116.277 115.700 0.123 0.000 2.592 120 S HA 0.033 nan 4.470 nan 0.000 0.271 120 S C -0.412 174.244 174.600 0.094 0.000 1.326 120 S CA -0.204 58.069 58.200 0.121 0.000 1.024 120 S CB 0.870 64.121 63.200 0.084 0.000 0.921 120 S HN -0.038 8.329 8.310 0.095 0.000 0.527 121 I N 1.521 122.107 120.570 0.027 0.000 2.392 121 I HA 0.076 nan 4.170 nan 0.000 0.295 121 I C -1.091 174.975 176.117 -0.085 0.000 0.985 121 I CA -1.662 59.556 61.300 -0.138 0.000 1.221 121 I CB 2.200 39.895 38.000 -0.509 0.000 1.366 121 I HN 0.483 8.729 8.210 0.060 0.000 0.467 122 S N 7.446 123.096 115.700 -0.083 0.000 2.564 122 S HA 0.061 nan 4.470 nan 0.000 0.278 122 S C -0.745 173.824 174.600 -0.052 0.000 1.333 122 S CA 0.432 58.601 58.200 -0.050 0.000 1.048 122 S CB 0.462 63.638 63.200 -0.039 0.000 0.900 122 S HN 0.455 8.708 8.310 -0.095 0.000 0.505 123 L N 3.219 124.425 121.223 -0.027 0.000 2.436 123 L HA 0.151 nan 4.340 nan 0.000 0.265 123 L C -1.381 175.483 176.870 -0.010 0.000 1.168 123 L CA -2.524 52.310 54.840 -0.010 0.000 0.815 123 L CB -0.259 41.801 42.059 0.001 0.000 1.109 123 L HN 0.259 8.476 8.230 -0.022 0.000 0.462 124 P HA 0.123 nan 4.420 nan 0.000 0.277 124 P C -1.123 176.174 177.300 -0.005 0.000 1.240 124 P CA -0.398 62.697 63.100 -0.008 0.000 0.798 124 P CB 0.813 32.510 31.700 -0.006 0.000 0.979 128 c N 1.959 120.534 118.600 -0.043 0.000 2.593 128 c HA 0.020 nan 4.570 nan 0.000 0.409 128 c C -0.113 173.920 174.090 -0.095 0.000 1.304 128 c CA -0.805 55.486 56.329 -0.062 0.000 2.007 128 c CB 0.310 42.786 42.510 -0.057 0.000 2.614 128 c HN 0.196 8.403 8.230 -0.038 0.000 0.585 129 A N 3.972 126.703 122.820 -0.148 0.000 2.388 129 A HA 0.220 nan 4.320 nan 0.000 0.257 129 A C -0.705 176.761 177.584 -0.196 0.000 1.095 129 A CA 0.159 52.090 52.037 -0.176 0.000 0.791 129 A CB 0.540 19.402 19.000 -0.230 0.000 1.029 129 A HN 0.248 8.302 8.150 -0.161 0.000 0.489 133 G N 1.844 110.605 108.800 -0.066 0.000 2.234 133 G HA2 -0.345 nan 3.960 nan 0.000 0.235 133 G HA3 -0.345 nan 3.960 nan 0.000 0.235 133 G C -0.460 174.404 174.900 -0.060 0.000 0.997 133 G CA -0.026 45.042 45.100 -0.052 0.000 0.623 133 G HN 0.577 8.712 8.290 -0.071 0.112 0.514 134 T N 4.829 119.332 114.554 -0.084 0.000 2.888 134 T HA -0.144 nan 4.350 nan 0.000 0.301 134 T C -0.688 173.965 174.700 -0.078 0.000 1.001 134 T CA 1.739 63.788 62.100 -0.084 0.000 1.147 134 T CB 0.193 68.991 68.868 -0.117 0.000 0.931 134 T HN -0.346 7.755 8.240 -0.101 0.079 0.541 135 Q N 4.965 124.734 119.800 -0.051 0.000 2.288 135 Q HA 0.422 nan 4.340 nan 0.000 0.254 135 Q C -1.165 174.815 176.000 -0.035 0.000 0.932 135 Q CA 0.167 55.950 55.803 -0.034 0.000 0.902 135 Q CB 1.490 30.225 28.738 -0.005 0.000 1.203 135 Q HN 0.267 8.513 8.270 -0.041 0.000 0.415 136 c N 3.383 121.964 118.600 -0.032 0.000 3.080 136 c HA 0.804 nan 4.570 nan 0.000 0.307 136 c C -1.646 172.448 174.090 0.005 0.000 1.311 136 c CA -1.705 54.607 56.329 -0.028 0.000 1.533 136 c CB 4.016 46.489 42.510 -0.063 0.000 1.970 136 c HN 0.536 8.639 8.230 -0.032 0.108 0.467 137 L N 0.930 122.165 121.223 0.020 0.000 2.305 137 L HA 0.836 nan 4.340 nan 0.000 0.284 137 L C -2.280 174.601 176.870 0.017 0.000 1.013 137 L CA -1.137 53.729 54.840 0.044 0.000 0.819 137 L CB 2.458 44.565 42.059 0.081 0.000 1.227 137 L HN 0.623 8.862 8.230 0.015 0.000 0.417 138 I N 7.759 128.325 120.570 -0.006 0.000 2.441 138 I HA 0.615 nan 4.170 nan 0.000 0.295 138 I C -1.814 174.274 176.117 -0.048 0.000 0.994 138 I CA -0.941 60.348 61.300 -0.019 0.000 1.144 138 I CB 1.644 39.630 38.000 -0.023 0.000 1.314 138 I HN 1.159 9.268 8.210 0.009 0.106 0.445 139 S N 5.098 120.763 115.700 -0.058 0.000 2.564 139 S HA 0.825 nan 4.470 nan 0.000 0.274 139 S C -0.888 173.598 174.600 -0.191 0.000 1.124 139 S CA -1.840 56.257 58.200 -0.171 0.000 0.869 139 S CB 3.428 66.485 63.200 -0.238 0.000 1.105 139 S HN -0.088 8.217 8.310 -0.009 0.000 0.472 140 G N -0.679 107.930 108.800 -0.319 0.000 2.328 140 G HA2 0.301 nan 3.960 nan 0.000 0.295 140 G HA3 0.301 nan 3.960 nan 0.000 0.295 140 G C -2.124 172.561 174.900 -0.358 0.000 1.413 140 G CA 0.517 45.440 45.100 -0.295 0.000 0.817 140 G HN 0.368 8.434 8.290 -0.373 0.000 0.546 141 W N 0.107 121.351 121.300 -0.095 0.000 3.239 141 W HA 0.324 nan 4.660 nan 0.000 0.368 141 W C 0.127 176.633 176.519 -0.022 0.000 1.154 141 W CA -0.858 56.395 57.345 -0.153 0.000 1.860 141 W CB 0.508 29.708 29.460 -0.433 0.000 1.094 141 W HN 0.556 8.858 8.180 0.202 0.000 0.643 142 G N 0.099 109.022 108.800 0.206 0.000 2.683 142 G HA2 -0.197 nan 3.960 nan 0.000 0.260 142 G HA3 -0.197 nan 3.960 nan 0.000 0.260 142 G C -1.143 173.704 174.900 -0.089 0.000 1.238 142 G CA -0.505 44.707 45.100 0.185 0.000 0.934 142 G HN -0.417 8.173 8.290 0.160 -0.205 0.534 143 N N -0.251 118.228 118.700 -0.369 0.000 2.356 143 N HA -0.242 nan 4.740 nan 0.000 0.252 143 N C 1.043 176.396 175.510 -0.263 0.000 1.241 143 N CA 1.137 53.801 53.050 -0.644 0.000 0.861 143 N CB 0.857 38.977 38.487 -0.613 0.000 1.075 143 N HN 0.082 8.341 8.380 -0.202 0.000 0.461 144 T N 0.225 114.642 114.554 -0.229 0.000 3.069 144 T HA 0.093 nan 4.350 nan 0.000 0.252 144 T C -0.164 174.492 174.700 -0.074 0.000 1.053 144 T CA -0.170 61.865 62.100 -0.108 0.000 0.964 144 T CB 0.695 69.520 68.868 -0.072 0.000 1.005 144 T HN 0.344 8.398 8.240 -0.309 0.000 0.532 145 K N 1.843 122.190 120.400 -0.089 0.000 2.292 145 K HA 0.313 nan 4.320 nan 0.000 0.257 145 K C -0.415 176.169 176.600 -0.027 0.000 0.940 145 K CA -1.655 54.606 56.287 -0.044 0.000 0.811 145 K CB 2.234 34.713 32.500 -0.034 0.000 1.120 145 K HN -0.710 7.682 8.250 -0.144 -0.229 0.428 146 S N 2.424 118.120 115.700 -0.006 0.000 2.406 146 S HA -0.175 nan 4.470 nan 0.000 0.228 146 S C -0.527 174.082 174.600 0.015 0.000 1.020 146 S CA 1.876 60.081 58.200 0.009 0.000 0.965 146 S CB 0.521 63.731 63.200 0.016 0.000 0.798 146 S HN 0.223 8.530 8.310 -0.005 0.000 0.488 147 S N -0.145 115.562 115.700 0.011 0.000 2.707 147 S HA 0.193 nan 4.470 nan 0.000 0.312 147 S C -0.548 174.062 174.600 0.016 0.000 1.116 147 S CA -1.040 57.169 58.200 0.016 0.000 1.078 147 S CB 1.297 64.507 63.200 0.016 0.000 0.997 147 S HN -0.718 7.596 8.310 0.007 0.000 0.477 148 G N 1.815 110.629 108.800 0.023 0.000 2.631 148 G HA2 -0.290 nan 3.960 nan 0.000 0.504 148 G HA3 -0.290 nan 3.960 nan 0.000 0.504 148 G C -2.172 172.744 174.900 0.025 0.000 1.306 148 G CA -0.810 44.307 45.100 0.029 0.000 0.897 148 G HN 0.113 8.419 8.290 0.027 0.000 0.520 149 T N -4.028 110.553 114.554 0.045 0.000 2.921 149 T HA 0.410 nan 4.350 nan 0.000 0.297 149 T C -1.639 173.104 174.700 0.071 0.000 1.013 149 T CA -1.153 60.982 62.100 0.059 0.000 0.990 149 T CB 2.280 71.278 68.868 0.216 0.000 1.023 149 T HN -0.276 7.995 8.240 0.052 0.000 0.447 150 S N 3.519 119.201 115.700 -0.030 0.000 2.706 150 S HA 0.284 nan 4.470 nan 0.000 0.270 150 S C -2.085 172.446 174.600 -0.114 0.000 1.163 150 S CA -0.238 57.976 58.200 0.023 0.000 1.042 150 S CB 1.361 64.567 63.200 0.010 0.000 1.079 150 S HN 0.740 9.348 8.310 -0.174 -0.402 0.474 151 Y N 5.892 126.222 120.300 0.050 0.000 2.350 151 Y HA 0.091 nan 4.550 nan 0.000 0.340 151 Y C -1.330 174.608 175.900 0.063 0.000 1.006 151 Y CA -2.749 55.389 58.100 0.064 0.000 1.166 151 Y CB 0.051 38.552 38.460 0.070 0.000 1.168 151 Y HN 0.109 8.647 8.280 0.430 0.000 0.502 152 P HA 0.019 nan 4.420 nan 0.000 0.275 152 P C -1.527 175.888 177.300 0.192 0.000 1.228 152 P CA -0.210 62.971 63.100 0.136 0.000 0.786 152 P CB 1.254 33.005 31.700 0.085 0.000 0.927 153 D N 0.453 120.944 120.400 0.152 0.000 2.346 153 D HA 0.003 nan 4.640 nan 0.000 0.206 153 D C -1.261 175.184 176.300 0.240 0.000 1.001 153 D CA 0.996 55.081 54.000 0.142 0.000 0.871 153 D CB 0.805 41.651 40.800 0.077 0.000 0.943 153 D HN 0.601 9.041 8.370 0.117 0.000 0.518 154 V N -8.607 111.450 119.914 0.238 0.000 2.850 154 V HA 0.515 nan 4.120 nan 0.000 0.315 154 V C -1.011 175.147 176.094 0.107 0.000 1.064 154 V CA -3.482 58.963 62.300 0.242 0.000 0.979 154 V CB 2.543 34.429 31.823 0.105 0.000 1.039 154 V HN -0.880 7.411 8.190 0.167 0.000 0.452 155 L N 2.229 123.390 121.223 -0.104 0.000 2.410 155 L HA 0.114 nan 4.340 nan 0.000 0.273 155 L C -0.654 175.975 176.870 -0.402 0.000 1.144 155 L CA 0.718 55.189 54.840 -0.615 0.000 0.863 155 L CB 0.901 42.537 42.059 -0.705 0.000 1.140 155 L HN -0.124 8.340 8.230 0.064 -0.196 0.463 156 K N 5.548 125.691 120.400 -0.429 0.000 2.123 156 K HA 0.668 nan 4.320 nan 0.000 0.259 156 K C -1.481 174.873 176.600 -0.410 0.000 0.960 156 K CA -2.183 53.901 56.287 -0.338 0.000 0.872 156 K CB 2.039 34.408 32.500 -0.218 0.000 1.079 156 K HN -0.168 7.762 8.250 -0.533 0.000 0.440 157 c N 0.651 118.912 118.600 -0.565 0.000 2.561 157 c HA 0.940 nan 4.570 nan 0.000 0.319 157 c C -1.944 171.846 174.090 -0.502 0.000 1.198 157 c CA -0.686 55.262 56.329 -0.635 0.000 1.665 157 c CB 3.013 44.914 42.510 -1.016 0.000 2.258 157 c HN 0.805 8.549 8.230 -0.635 0.105 0.493 158 L N 1.849 122.977 121.223 -0.158 0.000 2.470 158 L HA 0.476 nan 4.340 nan 0.000 0.268 158 L C -2.727 174.240 176.870 0.162 0.000 0.964 158 L CA -0.531 54.358 54.840 0.082 0.000 0.839 158 L CB 4.384 46.493 42.059 0.084 0.000 1.276 158 L HN 1.046 9.197 8.230 -0.132 0.000 0.403 159 K N 6.146 126.704 120.400 0.264 0.000 2.227 159 K HA 0.551 nan 4.320 nan 0.000 0.280 159 K C -1.552 175.166 176.600 0.197 0.000 1.041 159 K CA -0.372 56.027 56.287 0.187 0.000 0.905 159 K CB 0.888 33.492 32.500 0.173 0.000 1.068 159 K HN 0.521 8.987 8.250 0.360 0.000 0.470 160 A N 4.111 126.975 122.820 0.074 0.000 2.520 160 A HA 0.596 nan 4.320 nan 0.000 0.298 160 A C -3.274 174.225 177.584 -0.141 0.000 1.051 160 A CA -2.703 49.287 52.037 -0.078 0.000 0.690 160 A CB 2.299 21.230 19.000 -0.115 0.000 1.281 160 A HN 0.655 8.829 8.150 0.039 0.000 0.402 161 P HA 0.572 nan 4.420 nan 0.000 0.284 161 P C -1.210 176.013 177.300 -0.129 0.000 1.258 161 P CA -1.187 61.825 63.100 -0.147 0.000 0.824 161 P CB 1.120 32.747 31.700 -0.122 0.000 1.038 162 I N 0.515 121.022 120.570 -0.106 0.000 2.533 162 I HA -0.046 nan 4.170 nan 0.000 0.284 162 I C -0.080 176.010 176.117 -0.045 0.000 1.109 162 I CA 0.652 61.904 61.300 -0.079 0.000 1.412 162 I CB -0.059 37.796 38.000 -0.241 0.000 1.396 162 I HN 0.299 8.438 8.210 -0.119 0.000 0.543 163 L N 7.862 129.098 121.223 0.021 0.000 2.418 163 L HA 0.137 nan 4.340 nan 0.000 0.265 163 L C -0.343 176.542 176.870 0.026 0.000 1.143 163 L CA -0.454 54.396 54.840 0.017 0.000 0.809 163 L CB 0.190 42.272 42.059 0.038 0.000 1.124 163 L HN 0.243 8.531 8.230 0.096 0.000 0.456 164 S N 0.103 115.811 115.700 0.013 0.000 2.563 164 S HA -0.186 nan 4.470 nan 0.000 0.284 164 S C 0.683 175.306 174.600 0.039 0.000 1.331 164 S CA 0.270 58.480 58.200 0.016 0.000 1.047 164 S CB 1.293 64.499 63.200 0.010 0.000 0.859 164 S HN 0.115 8.428 8.310 0.005 0.000 0.514 165 D N 2.811 123.234 120.400 0.039 0.000 2.178 165 D HA -0.198 nan 4.640 nan 0.000 0.201 165 D C 1.964 178.296 176.300 0.053 0.000 0.980 165 D CA 3.236 57.270 54.000 0.057 0.000 0.842 165 D CB -0.391 40.438 40.800 0.049 0.000 0.948 165 D HN 0.496 8.881 8.370 0.025 0.000 0.472 166 S N -1.477 114.245 115.700 0.037 0.000 2.383 166 S HA -0.182 nan 4.470 nan 0.000 0.227 166 S C 2.152 176.771 174.600 0.032 0.000 1.026 166 S CA 3.535 61.754 58.200 0.033 0.000 0.981 166 S CB -0.313 62.900 63.200 0.022 0.000 0.818 166 S HN 0.017 8.344 8.310 0.029 0.000 0.472 167 S N 2.550 118.268 115.700 0.030 0.000 2.406 167 S HA -0.143 nan 4.470 nan 0.000 0.228 167 S C 1.971 176.592 174.600 0.035 0.000 1.020 167 S CA 3.004 61.218 58.200 0.024 0.000 0.965 167 S CB -0.409 62.802 63.200 0.018 0.000 0.798 167 S HN -0.434 7.892 8.310 0.028 0.000 0.488 168 c N 3.211 121.849 118.600 0.064 0.000 2.436 168 c HA -0.286 nan 4.570 nan 0.000 0.277 168 c C 1.654 175.821 174.090 0.129 0.000 1.241 168 c CA 4.124 60.517 56.329 0.106 0.000 1.721 168 c CB -1.404 41.175 42.510 0.115 0.000 2.043 168 c HN 0.160 8.426 8.230 0.061 0.000 0.472 169 K N -1.216 119.245 120.400 0.102 0.000 2.148 169 K HA -0.357 nan 4.320 nan 0.000 0.204 169 K C 1.577 178.221 176.600 0.074 0.000 1.050 169 K CA 2.966 59.316 56.287 0.104 0.000 0.942 169 K CB -0.102 32.445 32.500 0.080 0.000 0.724 169 K HN 0.084 8.384 8.250 0.084 0.000 0.446 170 S N -1.911 113.812 115.700 0.038 0.000 2.402 170 S HA -0.196 nan 4.470 nan 0.000 0.229 170 S C 0.699 175.275 174.600 -0.040 0.000 1.021 170 S CA 2.190 60.393 58.200 0.006 0.000 0.974 170 S CB 0.274 63.472 63.200 -0.002 0.000 0.800 170 S HN -0.319 8.015 8.310 0.039 0.000 0.484 171 A N -0.843 121.927 122.820 -0.084 0.000 1.970 171 A HA -0.001 nan 4.320 nan 0.000 0.216 171 A C -0.297 177.016 177.584 -0.452 0.000 1.170 171 A CA 1.831 53.693 52.037 -0.292 0.000 0.645 171 A CB 0.912 19.683 19.000 -0.382 0.000 0.816 171 A HN -0.509 7.623 8.150 -0.030 0.000 0.447 172 Y N -4.540 115.784 120.300 0.041 0.000 2.562 172 Y HA 0.467 nan 4.550 nan 0.000 0.363 172 Y C -2.730 173.228 175.900 0.096 0.000 0.991 172 Y CA -3.831 54.325 58.100 0.093 0.000 1.121 172 Y CB -0.487 38.050 38.460 0.128 0.000 1.159 172 Y HN -0.394 7.942 8.280 0.095 0.000 0.651 173 P HA -0.201 nan 4.420 nan 0.000 0.258 173 P C 0.217 177.591 177.300 0.123 0.000 1.172 173 P CA 1.280 64.447 63.100 0.111 0.000 0.762 173 P CB -0.283 31.455 31.700 0.064 0.000 0.764 174 G N 3.855 112.717 108.800 0.104 0.000 2.168 174 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 -0.006 174.952 174.900 0.097 0.000 0.997 174 G CA 0.874 46.023 45.100 0.082 0.000 0.708 174 G HN 0.603 8.951 8.290 0.096 0.000 0.520 175 Q N -2.470 117.427 119.800 0.162 0.000 2.245 175 Q HA 0.126 nan 4.340 nan 0.000 0.250 175 Q C -0.305 175.842 176.000 0.246 0.000 0.830 175 Q CA -0.244 55.670 55.803 0.185 0.000 0.950 175 Q CB 1.822 30.738 28.738 0.297 0.000 1.124 175 Q HN -0.423 7.926 8.270 0.194 0.037 0.502 176 I N 1.086 121.788 120.570 0.219 0.000 2.337 176 I HA -0.031 nan 4.170 nan 0.000 0.291 176 I C -0.244 175.951 176.117 0.130 0.000 1.046 176 I CA -1.419 59.992 61.300 0.185 0.000 1.324 176 I CB -1.420 36.671 38.000 0.151 0.000 1.409 176 I HN -0.382 7.949 8.210 0.201 0.000 0.494 177 T N 3.716 118.346 114.554 0.126 0.000 2.897 177 T HA 0.451 nan 4.350 nan 0.000 0.278 177 T C 1.344 176.095 174.700 0.086 0.000 0.981 177 T CA -1.723 60.430 62.100 0.088 0.000 0.973 177 T CB 2.183 71.095 68.868 0.075 0.000 1.092 177 T HN -0.393 7.942 8.240 0.159 0.000 0.543 178 S N -1.988 113.748 115.700 0.061 0.000 2.547 178 S HA -0.201 nan 4.470 nan 0.000 0.235 178 S C 0.821 175.458 174.600 0.062 0.000 0.980 178 S CA 2.199 60.431 58.200 0.053 0.000 0.941 178 S CB -0.318 62.895 63.200 0.022 0.000 0.763 178 S HN 0.301 8.639 8.310 0.047 0.000 0.532 179 N N -0.141 118.609 118.700 0.084 0.000 2.268 179 N HA 0.154 nan 4.740 nan 0.000 0.204 179 N C -1.478 174.145 175.510 0.189 0.000 1.124 179 N CA 0.023 53.151 53.050 0.131 0.000 0.838 179 N CB 0.926 39.512 38.487 0.164 0.000 0.994 179 N HN -0.589 7.764 8.380 0.084 0.078 0.489 180 M N -0.479 119.217 119.600 0.159 0.000 2.518 180 M HA 0.510 nan 4.480 nan 0.000 0.300 180 M C -2.140 174.265 176.300 0.174 0.000 1.175 180 M CA -0.065 55.303 55.300 0.114 0.000 0.890 180 M CB 4.701 37.353 32.600 0.087 0.000 1.710 180 M HN -0.657 7.627 8.290 0.141 0.091 0.453 181 F N -3.547 116.440 119.950 0.062 0.000 2.613 181 F HA 0.622 nan 4.527 nan 0.000 0.314 181 F C -2.368 173.469 175.800 0.063 0.000 1.075 181 F CA -2.554 55.478 58.000 0.053 0.000 0.945 181 F CB 3.069 42.103 39.000 0.056 0.000 1.310 181 F HN 0.523 8.683 8.300 -0.234 0.000 0.467 182 c N 0.424 119.186 118.600 0.271 0.000 2.370 182 c HA 0.821 nan 4.570 nan 0.000 0.354 182 c C -1.094 173.214 174.090 0.363 0.000 1.218 182 c CA -0.842 55.602 56.329 0.192 0.000 2.154 182 c CB 1.552 44.137 42.510 0.124 0.000 2.391 182 c HN 0.823 9.229 8.230 0.293 0.000 0.540 183 A N 2.973 125.996 122.820 0.338 0.000 2.599 183 A HA 0.522 nan 4.320 nan 0.000 0.281 183 A C -2.519 175.121 177.584 0.093 0.000 1.137 183 A CA -0.043 52.109 52.037 0.192 0.000 0.767 183 A CB 1.948 21.006 19.000 0.097 0.000 1.266 183 A HN 0.538 8.909 8.150 0.369 0.000 0.420 184 Y N 1.983 122.321 120.300 0.063 0.000 2.367 184 Y HA -0.006 nan 4.550 nan 0.000 0.342 184 Y C 0.787 176.705 175.900 0.030 0.000 0.979 184 Y CA -1.560 56.565 58.100 0.041 0.000 1.161 184 Y CB 0.616 39.097 38.460 0.035 0.000 1.155 184 Y HN 0.396 8.724 8.280 0.079 0.000 0.503 185 L N 5.271 126.569 121.223 0.124 0.000 2.353 185 L HA -0.190 nan 4.340 nan 0.000 0.220 185 L C 1.040 177.953 176.870 0.071 0.000 1.133 185 L CA 2.039 56.921 54.840 0.070 0.000 0.798 185 L CB -1.145 40.937 42.059 0.038 0.000 0.922 185 L HN 0.643 8.939 8.230 0.110 0.000 0.445 186 E N -3.214 117.046 120.200 0.100 0.000 2.403 186 E HA 0.086 nan 4.350 nan 0.000 0.188 186 E C 0.269 176.905 176.600 0.060 0.000 1.056 186 E CA -0.956 55.481 56.400 0.063 0.000 0.892 186 E CB -0.764 28.963 29.700 0.046 0.000 1.049 186 E HN 0.048 8.475 8.360 0.142 0.018 0.465 187 G N 0.280 109.138 108.800 0.095 0.000 3.391 187 G HA2 -0.439 nan 3.960 nan 0.000 0.675 187 G HA3 -0.439 nan 3.960 nan 0.000 0.675 187 G C -0.671 174.262 174.900 0.056 0.000 0.899 187 G CA 0.320 45.469 45.100 0.082 0.000 0.755 187 G HN -0.467 7.730 8.290 0.134 0.174 0.475 188 K N 1.934 122.372 120.400 0.064 0.000 6.729 188 K HA -0.595 nan 4.320 nan 0.000 0.698 188 K C -2.315 174.416 176.600 0.219 0.000 2.405 188 K CA 1.026 57.387 56.287 0.123 0.000 1.737 188 K CB 0.046 32.599 32.500 0.089 0.000 1.870 188 K HN 0.345 8.650 8.250 0.092 0.000 0.294 189 D N -0.689 119.806 120.400 0.157 0.000 2.742 189 D HA 0.305 nan 4.640 nan 0.000 0.262 189 D C -1.325 175.045 176.300 0.118 0.000 1.240 189 D CA -0.474 53.617 54.000 0.151 0.000 0.752 189 D CB 3.844 44.715 40.800 0.119 0.000 1.290 189 D HN -0.048 8.393 8.370 0.118 0.000 0.420 190 S N -0.633 115.152 115.700 0.142 0.000 2.634 190 S HA 0.538 nan 4.470 nan 0.000 0.261 190 S C -1.017 173.626 174.600 0.072 0.000 1.271 190 S CA 0.040 58.308 58.200 0.114 0.000 0.985 190 S CB 1.213 64.519 63.200 0.177 0.000 0.968 190 S HN 0.186 8.610 8.310 0.190 0.000 0.568 191 c N -1.392 117.249 118.600 0.069 0.000 3.293 191 c HA 0.369 nan 4.570 nan 0.000 0.362 191 c C -1.677 172.472 174.090 0.098 0.000 1.539 191 c CA -0.897 55.467 56.329 0.059 0.000 1.201 191 c CB 3.160 45.681 42.510 0.018 0.000 1.770 191 c HN 0.114 8.596 8.230 0.086 -0.200 0.440 192 Q N 1.420 121.288 119.800 0.113 0.000 2.286 192 Q HA -0.140 nan 4.340 nan 0.000 0.290 192 Q C 0.697 176.864 176.000 0.279 0.000 1.049 192 Q CA 1.119 57.035 55.803 0.189 0.000 0.923 192 Q CB -0.213 28.638 28.738 0.189 0.000 1.183 192 Q HN 0.675 8.996 8.270 0.085 0.000 0.383 193 G N 6.651 115.640 108.800 0.314 0.000 2.232 193 G HA2 -0.434 nan 3.960 nan 0.000 0.226 193 G HA3 -0.434 nan 3.960 nan 0.000 0.226 193 G C 0.580 175.715 174.900 0.391 0.000 0.996 193 G CA 1.165 46.511 45.100 0.409 0.000 0.626 193 G HN 0.715 9.171 8.290 0.277 0.000 0.509 194 D N 1.435 121.994 120.400 0.265 0.000 2.348 194 D HA 0.022 nan 4.640 nan 0.000 0.211 194 D C 0.412 176.825 176.300 0.189 0.000 0.998 194 D CA 1.193 55.320 54.000 0.212 0.000 0.873 194 D CB 0.220 41.106 40.800 0.144 0.000 0.925 194 D HN 0.154 8.573 8.370 0.226 0.086 0.524 195 S N -0.474 115.345 115.700 0.198 0.000 2.715 195 S HA -0.509 nan 4.470 nan 0.000 0.318 195 S C 0.677 175.305 174.600 0.046 0.000 1.242 195 S CA 3.204 61.507 58.200 0.173 0.000 1.044 195 S CB -0.016 63.341 63.200 0.261 0.000 0.760 195 S HN -0.436 7.967 8.310 0.223 0.041 0.501 196 G N 4.947 113.752 108.800 0.007 0.000 2.234 196 G HA2 -0.461 nan 3.960 nan 0.000 0.260 196 G HA3 -0.461 nan 3.960 nan 0.000 0.260 196 G C -0.437 174.496 174.900 0.056 0.000 0.987 196 G CA 0.345 45.433 45.100 -0.020 0.000 0.625 196 G HN 0.576 8.898 8.290 0.054 0.000 0.532 197 G N 0.378 109.239 108.800 0.100 0.000 2.616 197 G HA2 0.274 nan 3.960 nan 0.000 0.268 197 G HA3 0.274 nan 3.960 nan 0.000 0.268 197 G C -2.731 172.247 174.900 0.131 0.000 1.213 197 G CA -1.936 43.236 45.100 0.121 0.000 0.926 197 G HN -0.567 7.689 8.290 0.109 0.100 0.523 198 P HA 0.370 nan 4.420 nan 0.000 0.286 198 P C -1.844 175.511 177.300 0.092 0.000 1.261 198 P CA -0.807 62.377 63.100 0.140 0.000 0.821 198 P CB 1.155 33.000 31.700 0.241 0.000 1.013 199 V N 1.867 121.813 119.914 0.055 0.000 2.349 199 V HA 0.350 nan 4.120 nan 0.000 0.284 199 V C -1.145 174.956 176.094 0.012 0.000 1.014 199 V CA -0.821 61.475 62.300 -0.007 0.000 0.826 199 V CB 0.882 32.655 31.823 -0.082 0.000 1.009 199 V HN 0.233 8.390 8.190 0.077 0.079 0.431 200 V N 7.734 127.646 119.914 -0.002 0.000 2.370 200 V HA 0.606 nan 4.120 nan 0.000 0.279 200 V C -1.540 174.535 176.094 -0.033 0.000 1.029 200 V CA -1.174 61.100 62.300 -0.045 0.000 0.870 200 V CB 1.703 33.488 31.823 -0.064 0.000 0.984 200 V HN 0.486 8.688 8.190 0.021 0.000 0.451 201 c N 7.880 126.449 118.600 -0.052 0.000 2.397 201 c HA 0.532 nan 4.570 nan 0.000 0.325 201 c C 0.002 174.061 174.090 -0.051 0.000 1.201 201 c CA -1.650 54.646 56.329 -0.055 0.000 1.377 201 c CB 2.022 44.480 42.510 -0.088 0.000 2.038 201 c HN 0.808 9.000 8.230 -0.063 0.000 0.457 202 S N 4.974 120.653 115.700 -0.035 0.000 3.614 202 S HA -0.411 nan 4.470 nan 0.000 0.360 202 S C 0.191 174.773 174.600 -0.031 0.000 1.023 202 S CA 1.000 59.182 58.200 -0.029 0.000 1.114 202 S CB -1.053 62.126 63.200 -0.035 0.000 0.907 202 S HN 1.045 9.339 8.310 -0.027 0.000 0.470 203 G N -5.180 103.602 108.800 -0.031 0.000 2.155 203 G HA2 -0.437 nan 3.960 nan 0.000 0.257 203 G HA3 -0.437 nan 3.960 nan 0.000 0.257 203 G C -0.693 174.157 174.900 -0.083 0.000 0.983 203 G CA 0.482 45.556 45.100 -0.045 0.000 0.676 203 G HN 0.270 8.548 8.290 -0.021 0.000 0.528 210 Q N 1.479 121.302 119.800 0.038 0.000 2.396 210 Q HA 0.250 nan 4.340 nan 0.000 0.220 210 Q C -0.607 175.575 176.000 0.303 0.000 0.900 210 Q CA 0.138 55.999 55.803 0.098 0.000 0.925 210 Q CB 2.723 31.449 28.738 -0.021 0.000 1.065 210 Q HN 0.733 9.011 8.270 0.014 0.000 0.535 211 G N -2.902 106.076 108.800 0.296 0.000 2.672 211 G HA2 0.615 nan 3.960 nan 0.000 0.292 211 G HA3 0.615 nan 3.960 nan 0.000 0.292 211 G C -3.149 171.854 174.900 0.172 0.000 1.375 211 G CA -0.793 44.495 45.100 0.314 0.000 0.890 211 G HN -0.199 8.197 8.290 0.177 0.000 0.476 212 I N -0.043 120.626 120.570 0.165 0.000 2.466 212 I HA 0.365 nan 4.170 nan 0.000 0.289 212 I C -0.587 175.667 176.117 0.229 0.000 1.026 212 I CA -1.286 60.109 61.300 0.157 0.000 1.078 212 I CB 3.753 41.811 38.000 0.097 0.000 1.249 212 I HN -0.318 7.975 8.210 0.138 0.000 0.429 213 V N 7.647 127.724 119.914 0.272 0.000 2.452 213 V HA -0.254 nan 4.120 nan 0.000 0.286 213 V C -0.650 175.502 176.094 0.098 0.000 0.995 213 V CA 1.973 64.399 62.300 0.209 0.000 1.116 213 V CB -2.181 29.771 31.823 0.216 0.000 0.954 213 V HN 0.497 8.825 8.190 0.230 0.000 0.473 214 S N 8.593 124.254 115.700 -0.066 0.000 2.979 214 S HA 0.531 nan 4.470 nan 0.000 0.243 214 S C -1.160 173.547 174.600 0.179 0.000 1.036 214 S CA 0.781 59.074 58.200 0.156 0.000 0.846 214 S CB 2.316 65.596 63.200 0.134 0.000 0.806 214 S HN 0.020 8.086 8.310 -0.407 0.000 0.568 215 W N -3.363 117.777 121.300 -0.268 0.000 2.895 215 W HA 0.309 nan 4.660 nan 0.000 0.377 215 W C -2.718 173.615 176.519 -0.310 0.000 1.191 215 W CA -0.621 56.564 57.345 -0.267 0.000 1.179 215 W CB 2.353 31.657 29.460 -0.261 0.000 1.469 215 W HN 0.255 8.179 8.180 -0.426 0.000 0.577 216 G N -3.233 105.633 108.800 0.109 0.000 2.338 216 G HA2 -0.017 nan 3.960 nan 0.000 0.295 216 G HA3 -0.017 nan 3.960 nan 0.000 0.295 216 G C -2.396 172.641 174.900 0.229 0.000 1.461 216 G CA 0.330 45.386 45.100 -0.073 0.000 0.817 216 G HN -0.060 8.472 8.290 0.404 0.000 0.556 220 c N 2.019 120.655 118.600 0.059 0.000 3.359 220 c HA 0.198 nan 4.570 nan 0.000 0.194 220 c C -1.332 172.789 174.090 0.052 0.000 1.659 220 c CA -1.002 55.359 56.329 0.053 0.000 1.338 220 c CB -1.387 41.147 42.510 0.040 0.000 2.109 220 c HN 0.333 8.596 8.230 0.054 0.000 0.518 221 Q N -1.695 118.136 119.800 0.052 0.000 2.985 221 Q HA 0.022 nan 4.340 nan 0.000 0.218 221 Q C -1.763 174.256 176.000 0.032 0.000 1.013 221 Q CA -0.056 55.770 55.803 0.038 0.000 0.946 221 Q CB 2.283 31.044 28.738 0.038 0.000 2.194 221 Q HN -0.027 8.278 8.270 0.059 0.000 0.539 222 K N 3.211 123.623 120.400 0.020 0.000 2.451 222 K HA -0.192 nan 4.320 nan 0.000 0.280 222 K C -0.077 176.515 176.600 -0.013 0.000 1.020 222 K CA 0.810 57.105 56.287 0.012 0.000 1.008 222 K CB -0.032 32.473 32.500 0.008 0.000 0.917 222 K HN 0.321 8.582 8.250 0.019 0.000 0.478 223 N N 2.149 120.838 118.700 -0.019 0.000 2.708 223 N HA -0.421 nan 4.740 nan 0.000 0.251 223 N C -1.127 174.291 175.510 -0.152 0.000 1.123 223 N CA 1.616 54.626 53.050 -0.066 0.000 0.739 223 N CB -0.284 38.161 38.487 -0.071 0.000 1.113 223 N HN 0.730 9.006 8.380 0.006 0.108 0.561 224 K N -2.372 117.970 120.400 -0.096 0.000 2.877 224 K HA 0.451 nan 4.320 nan 0.000 0.176 224 K C -2.362 174.277 176.600 0.066 0.000 1.075 224 K CA -3.008 53.216 56.287 -0.104 0.000 0.939 224 K CB 0.379 32.868 32.500 -0.019 0.000 1.237 224 K HN -0.586 7.563 8.250 -0.032 0.082 0.607 225 P HA 0.082 nan 4.420 nan 0.000 0.273 225 P C -0.203 177.139 177.300 0.069 0.000 1.250 225 P CA -0.525 62.637 63.100 0.103 0.000 0.793 225 P CB 1.089 32.842 31.700 0.087 0.000 1.011 226 G N -2.173 106.637 108.800 0.016 0.000 2.441 226 G HA2 0.051 nan 3.960 nan 0.000 0.243 226 G HA3 0.051 nan 3.960 nan 0.000 0.243 226 G C -1.367 173.184 174.900 -0.581 0.000 1.281 226 G CA -0.205 44.734 45.100 -0.267 0.000 0.854 226 G HN -0.318 8.071 8.290 0.108 -0.033 0.560 227 V N 3.434 122.704 119.914 -1.073 0.000 2.513 227 V HA 0.725 nan 4.120 nan 0.000 0.299 227 V C -1.063 174.294 176.094 -1.228 0.000 1.035 227 V CA -1.226 60.390 62.300 -1.140 0.000 0.889 227 V CB 1.221 31.966 31.823 -1.797 0.000 0.988 227 V HN 0.602 8.162 8.190 -1.050 0.000 0.440 228 Y N 4.340 124.246 120.300 -0.657 0.000 2.462 228 Y HA 0.429 nan 4.550 nan 0.000 0.346 228 Y C -0.322 175.280 175.900 -0.496 0.000 0.976 228 Y CA -2.306 55.411 58.100 -0.639 0.000 1.044 228 Y CB 3.777 41.596 38.460 -1.068 0.000 1.230 228 Y HN 0.997 8.890 8.280 -0.645 0.000 0.455 229 T N 5.820 120.335 114.554 -0.066 0.000 2.853 229 T HA -0.089 nan 4.350 nan 0.000 0.298 229 T C -0.506 174.300 174.700 0.177 0.000 0.978 229 T CA 1.388 63.530 62.100 0.069 0.000 1.152 229 T CB -0.244 68.665 68.868 0.068 0.000 0.914 229 T HN 0.419 8.651 8.240 -0.013 0.000 0.539 230 K N 8.064 128.655 120.400 0.318 0.000 2.171 230 K HA 0.047 nan 4.320 nan 0.000 0.274 230 K C 1.138 177.980 176.600 0.404 0.000 1.110 230 K CA -0.465 56.089 56.287 0.445 0.000 0.952 230 K CB -0.184 32.544 32.500 0.381 0.000 1.309 230 K HN 0.220 8.529 8.250 0.289 0.114 0.414 231 V N 4.837 124.979 119.914 0.381 0.000 2.392 231 V HA -0.421 nan 4.120 nan 0.000 0.249 231 V C 1.531 177.782 176.094 0.262 0.000 1.059 231 V CA 3.897 66.415 62.300 0.364 0.000 1.051 231 V CB -0.787 31.178 31.823 0.237 0.000 0.658 231 V HN 0.235 8.657 8.190 0.386 0.000 0.455 232 c N -2.087 116.600 118.600 0.146 0.000 2.409 232 c HA -0.277 nan 4.570 nan 0.000 0.284 232 c C 2.058 176.148 174.090 0.000 0.000 1.354 232 c CA 2.169 58.535 56.329 0.062 0.000 1.787 232 c CB -2.048 40.474 42.510 0.020 0.000 1.900 232 c HN 0.356 8.677 8.230 0.151 0.000 0.520 233 N N 1.596 120.241 118.700 -0.091 0.000 2.459 233 N HA -0.149 nan 4.740 nan 0.000 0.181 233 N C 0.671 175.908 175.510 -0.456 0.000 1.046 233 N CA 1.841 54.691 53.050 -0.332 0.000 0.904 233 N CB -0.159 37.999 38.487 -0.548 0.000 0.964 233 N HN -0.361 7.979 8.380 -0.022 0.027 0.444 234 Y N -4.126 116.247 120.300 0.121 0.000 2.481 234 Y HA 0.110 nan 4.550 nan 0.000 0.247 234 Y C 0.258 176.305 175.900 0.246 0.000 1.151 234 Y CA -0.131 58.100 58.100 0.219 0.000 1.238 234 Y CB 0.508 39.122 38.460 0.257 0.000 1.179 234 Y HN -0.076 8.064 8.280 0.074 0.184 0.524 235 V N 0.284 120.331 119.914 0.221 0.000 2.343 235 V HA -0.480 nan 4.120 nan 0.000 0.247 235 V C 1.419 177.577 176.094 0.107 0.000 1.051 235 V CA 4.906 67.290 62.300 0.140 0.000 1.036 235 V CB -0.875 30.991 31.823 0.073 0.000 0.654 235 V HN -0.622 7.591 8.190 0.141 0.061 0.451 236 S N -1.210 114.561 115.700 0.119 0.000 2.406 236 S HA -0.274 nan 4.470 nan 0.000 0.228 236 S C 1.529 176.209 174.600 0.133 0.000 1.020 236 S CA 2.722 60.975 58.200 0.089 0.000 0.965 236 S CB 0.009 63.255 63.200 0.077 0.000 0.798 236 S HN -0.048 8.333 8.310 0.117 0.000 0.488 237 W N 3.720 125.063 121.300 0.071 0.000 2.381 237 W HA -0.233 nan 4.660 nan 0.000 0.301 237 W C 1.135 177.667 176.519 0.021 0.000 1.205 237 W CA 2.909 60.300 57.345 0.077 0.000 1.285 237 W CB 0.106 29.686 29.460 0.201 0.000 1.133 237 W HN -0.417 8.008 8.180 0.408 0.000 0.521 238 I N -0.452 120.061 120.570 -0.095 0.000 2.127 238 I HA -0.776 nan 4.170 nan 0.000 0.241 238 I C 1.864 177.728 176.117 -0.421 0.000 1.075 238 I CA 4.548 65.602 61.300 -0.410 0.000 1.334 238 I CB -0.334 37.600 38.000 -0.111 0.000 1.040 238 I HN 0.406 8.786 8.210 0.283 0.000 0.405 239 K N -0.963 119.302 120.400 -0.224 0.000 2.032 239 K HA -0.438 nan 4.320 nan 0.000 0.209 239 K C 2.642 179.102 176.600 -0.233 0.000 1.048 239 K CA 3.802 59.966 56.287 -0.205 0.000 0.927 239 K CB -0.359 32.079 32.500 -0.103 0.000 0.712 239 K HN -0.123 8.059 8.250 -0.114 0.000 0.441 240 Q N -1.471 118.213 119.800 -0.192 0.000 2.061 240 Q HA -0.357 nan 4.340 nan 0.000 0.204 240 Q C 2.695 178.543 176.000 -0.254 0.000 0.984 240 Q CA 3.540 59.242 55.803 -0.169 0.000 0.846 240 Q CB -0.050 28.632 28.738 -0.092 0.000 0.902 240 Q HN 0.008 8.193 8.270 -0.141 0.000 0.421 241 T N 2.058 116.354 114.554 -0.431 0.000 2.746 241 T HA -0.192 nan 4.350 nan 0.000 0.267 241 T C 2.603 176.969 174.700 -0.557 0.000 1.039 241 T CA 4.553 66.345 62.100 -0.514 0.000 1.142 241 T CB -0.456 67.883 68.868 -0.881 0.000 0.866 241 T HN -0.269 7.668 8.240 -0.506 0.000 0.444 242 I N -1.897 118.227 120.570 -0.743 0.000 2.676 242 I HA -0.140 nan 4.170 nan 0.000 0.259 242 I C 1.422 177.332 176.117 -0.345 0.000 1.194 242 I CA 2.899 63.671 61.300 -0.880 0.000 1.473 242 I CB -0.818 36.473 38.000 -1.181 0.000 1.096 242 I HN 0.068 7.852 8.210 -0.711 0.000 0.443 243 A N 0.699 123.372 122.820 -0.245 0.000 2.067 243 A HA -0.137 nan 4.320 nan 0.000 0.219 243 A C 0.895 178.444 177.584 -0.058 0.000 1.158 243 A CA 2.506 54.473 52.037 -0.115 0.000 0.661 243 A CB -0.325 18.616 19.000 -0.099 0.000 0.801 243 A HN 0.131 8.106 8.150 -0.292 0.000 0.452 244 S N -4.163 111.497 115.700 -0.067 0.000 2.578 244 S HA 0.156 nan 4.470 nan 0.000 0.231 244 S C -1.057 173.565 174.600 0.036 0.000 0.994 244 S CA 0.229 58.419 58.200 -0.015 0.000 0.956 244 S CB 1.159 64.343 63.200 -0.028 0.000 0.870 244 S HN -0.461 7.721 8.310 -0.131 0.049 0.494 245 N N 0.000 118.757 118.700 0.094 0.000 1.763 245 N HA 0.000 nan 4.740 nan 0.000 0.220 245 N CA 0.000 53.181 53.050 0.219 0.000 0.885 245 N CB 0.000 38.680 38.487 0.322 0.000 1.341 245 N HN 0.000 8.427 8.380 0.078 0.000 0.667