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 2age_1_X 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 0.000 176.099 176.117 -0.031 0.000 1.063 16 I CA 0.000 61.287 61.300 -0.022 0.000 1.566 16 I CB 0.000 37.955 38.000 -0.075 0.000 1.214 17 V N 4.155 124.065 119.914 -0.007 0.000 2.427 17 V HA 0.699 4.819 4.120 0.000 0.000 0.286 17 V C 1.115 177.205 176.094 -0.007 0.000 1.034 17 V CA 0.539 62.832 62.300 -0.012 0.000 0.893 17 V CB 1.292 33.114 31.823 -0.001 0.000 0.982 17 V HN 1.147 nan 8.190 nan 0.000 0.452 18 G N 3.543 112.334 108.800 -0.016 0.000 2.143 18 G HA2 -0.152 3.808 3.960 0.000 0.000 0.248 18 G HA3 -0.152 3.808 3.960 0.000 0.000 0.248 18 G C 0.483 175.385 174.900 0.003 0.000 0.991 18 G CA 0.235 45.324 45.100 -0.018 0.000 0.689 18 G HN 1.282 nan 8.290 nan 0.000 0.522 19 G N -0.673 108.129 108.800 0.003 0.000 2.641 19 G HA2 0.853 4.814 3.960 0.000 0.000 0.239 19 G HA3 0.853 4.814 3.960 0.000 0.000 0.239 19 G C -0.323 174.627 174.900 0.083 0.000 1.402 19 G CA -0.390 44.721 45.100 0.019 0.000 1.046 19 G HN 1.376 nan 8.290 nan 0.000 0.565 20 Y N -3.288 116.986 120.300 -0.044 0.000 2.588 20 Y HA 0.650 5.200 4.550 0.000 0.000 0.343 20 Y C -0.187 175.680 175.900 -0.054 0.000 1.065 20 Y CA -1.315 56.760 58.100 -0.043 0.000 1.038 20 Y CB 0.689 39.128 38.460 -0.035 0.000 1.297 20 Y HN 0.410 nan 8.280 nan 0.000 0.467 21 T N 2.046 116.631 114.554 0.052 0.000 2.793 21 T HA 0.025 4.375 4.350 0.000 0.000 0.289 21 T C 0.895 175.602 174.700 0.013 0.000 0.956 21 T CA -0.050 62.039 62.100 -0.018 0.000 1.177 21 T CB 0.058 68.944 68.868 0.030 0.000 0.897 21 T HN 0.921 nan 8.240 nan 0.000 0.533 22 c N 2.925 121.436 118.600 -0.148 0.000 2.413 22 c HA 0.279 4.849 4.570 0.000 0.000 0.276 22 c C 1.733 175.835 174.090 0.020 0.000 1.236 22 c CA 0.661 56.926 56.329 -0.106 0.000 1.735 22 c CB -1.638 40.739 42.510 -0.223 0.000 2.031 22 c HN 1.260 nan 8.230 nan 0.000 0.474 23 G N -0.889 107.908 108.800 -0.005 0.000 2.770 23 G HA2 0.399 4.359 3.960 0.000 0.000 0.686 23 G HA3 0.399 4.359 3.960 0.000 0.000 0.686 23 G C -0.487 174.409 174.900 -0.006 0.000 1.180 23 G CA -0.469 44.638 45.100 0.011 0.000 0.767 23 G HN 1.094 nan 8.290 nan 0.000 0.646 24 A N 2.193 125.019 122.820 0.011 0.000 2.548 24 A HA 0.503 4.823 4.320 0.000 0.000 0.247 24 A C 1.497 179.085 177.584 0.007 0.000 1.067 24 A CA 1.068 53.116 52.037 0.018 0.000 0.757 24 A CB -0.196 18.823 19.000 0.031 0.000 0.996 24 A HN 2.019 nan 8.150 nan 0.000 0.504 25 N N 0.993 119.694 118.700 0.002 0.000 2.741 25 N HA -0.203 4.537 4.740 0.000 0.000 0.251 25 N C 0.893 176.383 175.510 -0.034 0.000 1.112 25 N CA 1.655 54.699 53.050 -0.010 0.000 0.750 25 N CB -1.867 36.627 38.487 0.011 0.000 1.119 25 N HN 1.071 nan 8.380 nan 0.000 0.561 26 T N -3.713 110.812 114.554 -0.049 0.000 3.113 26 T HA 0.204 4.555 4.350 0.000 0.000 0.256 26 T C 0.827 175.469 174.700 -0.098 0.000 1.131 26 T CA 0.476 62.549 62.100 -0.044 0.000 1.074 26 T CB 0.338 69.195 68.868 -0.017 0.000 0.944 26 T HN 0.050 nan 8.240 nan 0.000 0.516 27 V N 3.513 123.304 119.914 -0.204 0.000 2.271 27 V HA 0.307 4.427 4.120 0.000 0.000 0.259 27 V C -1.757 174.021 176.094 -0.528 0.000 1.030 27 V CA -1.578 60.450 62.300 -0.454 0.000 0.957 27 V CB 1.152 32.672 31.823 -0.506 0.000 1.186 27 V HN 0.194 nan 8.190 nan 0.000 0.471 28 P HA -0.081 nan 4.420 nan 0.000 0.237 28 P C 0.969 178.236 177.300 -0.055 0.000 1.178 28 P CA 0.803 63.834 63.100 -0.115 0.000 0.766 28 P CB 0.067 31.771 31.700 0.006 0.000 0.876 29 Y N -1.251 119.075 120.300 0.044 0.000 2.511 29 Y HA 0.355 4.905 4.550 0.000 0.000 0.279 29 Y C 1.126 177.065 175.900 0.064 0.000 1.157 29 Y CA -1.016 57.116 58.100 0.053 0.000 1.300 29 Y CB -1.272 37.215 38.460 0.045 0.000 1.052 29 Y HN -0.164 nan 8.280 nan 0.000 0.529 30 Q N 2.794 122.462 119.800 -0.220 0.000 2.297 30 Q HA 0.402 4.742 4.340 0.000 0.000 0.267 30 Q C -0.449 175.631 176.000 0.134 0.000 1.006 30 Q CA -0.420 55.359 55.803 -0.041 0.000 0.896 30 Q CB 1.170 29.774 28.738 -0.224 0.000 1.186 30 Q HN 0.358 nan 8.270 nan 0.000 0.392 31 V N 1.084 121.116 119.914 0.198 0.000 2.919 31 V HA 0.806 4.926 4.120 0.000 0.000 0.316 31 V C -0.558 175.698 176.094 0.270 0.000 1.077 31 V CA -0.774 61.645 62.300 0.198 0.000 0.977 31 V CB 2.003 33.889 31.823 0.104 0.000 1.039 31 V HN 0.730 nan 8.190 nan 0.000 0.441 32 S N 3.265 119.028 115.700 0.104 0.000 2.437 32 S HA 0.679 5.149 4.470 0.000 0.000 0.305 32 S C -0.595 173.876 174.600 -0.215 0.000 1.109 32 S CA -0.735 57.442 58.200 -0.039 0.000 1.099 32 S CB 0.384 63.357 63.200 -0.378 0.000 1.004 32 S HN 0.759 nan 8.310 nan 0.000 0.475 33 L N 5.506 126.471 121.223 -0.430 0.000 2.276 33 L HA 0.511 4.851 4.340 0.000 0.000 0.286 33 L C 0.706 177.099 176.870 -0.796 0.000 1.061 33 L CA -0.599 53.845 54.840 -0.660 0.000 0.807 33 L CB 0.776 42.250 42.059 -0.974 0.000 1.177 33 L HN 0.667 nan 8.230 nan 0.000 0.429 38 G N 0.678 109.393 108.800 -0.143 0.000 2.159 38 G HA2 -0.143 3.817 3.960 0.000 0.000 0.256 38 G HA3 -0.143 3.817 3.960 0.000 0.000 0.256 38 G C -0.153 174.836 174.900 0.147 0.000 0.977 38 G CA 0.970 46.076 45.100 0.009 0.000 0.652 38 G HN 2.158 nan 8.290 nan 0.000 0.531 39 Y N -3.486 116.790 120.300 -0.041 0.000 2.687 39 Y HA 0.625 5.175 4.550 0.000 0.000 0.338 39 Y C -0.524 175.375 175.900 -0.002 0.000 1.189 39 Y CA -1.499 56.582 58.100 -0.032 0.000 1.097 39 Y CB 0.068 38.509 38.460 -0.032 0.000 1.342 39 Y HN 0.488 nan 8.280 nan 0.000 0.461 40 H N 3.005 122.040 119.070 -0.058 0.000 2.975 40 H HA 0.315 4.872 4.556 0.000 0.000 0.303 40 H C 0.031 175.360 175.328 0.002 0.000 1.023 40 H CA 0.458 56.405 56.048 -0.168 0.000 1.473 40 H CB 0.481 30.120 29.762 -0.206 0.000 1.498 40 H HN 0.657 nan 8.280 nan 0.000 0.549 41 F N 2.743 122.234 119.950 -0.765 0.000 2.789 41 F HA 0.279 4.806 4.527 0.000 0.000 0.320 41 F C -0.294 175.247 175.800 -0.432 0.000 1.079 41 F CA -0.184 57.547 58.000 -0.448 0.000 1.205 41 F CB -0.153 38.639 39.000 -0.346 0.000 1.046 41 F HN 0.637 nan 8.300 nan 0.000 0.586 42 C N 0.039 118.659 119.300 -1.134 0.000 3.275 42 C HA 0.821 5.281 4.460 0.000 0.000 0.345 42 C C 0.253 175.002 174.990 -0.402 0.000 1.257 42 C CA -0.527 58.160 59.018 -0.551 0.000 1.203 42 C CB 1.069 28.613 27.740 -0.327 0.000 1.492 42 C HN 0.743 nan 8.230 nan 0.000 0.484 43 G N -0.062 108.721 108.800 -0.027 0.000 2.535 43 G HA2 0.873 4.833 3.960 0.000 0.000 0.303 43 G HA3 0.873 4.833 3.960 0.000 0.000 0.303 43 G C 0.038 174.952 174.900 0.023 0.000 1.237 43 G CA -0.112 45.056 45.100 0.114 0.000 0.986 43 G HN 2.205 nan 8.290 nan 0.000 0.494 44 G N -1.872 106.980 108.800 0.087 0.000 2.559 44 G HA2 0.523 4.483 3.960 0.000 0.000 0.291 44 G HA3 0.523 4.483 3.960 0.000 0.000 0.291 44 G C -1.383 173.603 174.900 0.143 0.000 1.424 44 G CA -0.326 44.824 45.100 0.083 0.000 0.786 44 G HN 0.856 nan 8.290 nan 0.000 0.485 45 S N -0.520 115.273 115.700 0.154 0.000 2.561 45 S HA 0.494 4.964 4.470 0.000 0.000 0.303 45 S C -0.784 173.924 174.600 0.181 0.000 1.110 45 S CA -0.478 57.847 58.200 0.210 0.000 1.034 45 S CB 1.669 64.979 63.200 0.183 0.000 1.010 45 S HN 0.721 nan 8.310 nan 0.000 0.482 46 L N 5.020 126.366 121.223 0.205 0.000 2.361 46 L HA 0.428 4.768 4.340 0.000 0.000 0.278 46 L C 0.622 177.583 176.870 0.152 0.000 1.113 46 L CA 0.279 55.222 54.840 0.171 0.000 0.849 46 L CB 0.118 42.276 42.059 0.164 0.000 1.155 46 L HN 0.821 nan 8.230 nan 0.000 0.452 47 I N 1.814 122.471 120.570 0.145 0.000 4.035 47 I HA 0.334 4.504 4.170 0.000 0.000 0.321 47 I C 0.327 176.508 176.117 0.107 0.000 1.289 47 I CA -0.116 61.247 61.300 0.106 0.000 1.236 47 I CB -0.218 37.835 38.000 0.088 0.000 1.076 47 I HN 0.709 nan 8.210 nan 0.000 0.418 48 N N 0.304 119.093 118.700 0.149 0.000 3.308 48 N HA 0.062 4.803 4.740 0.000 0.000 0.276 48 N C 0.195 175.790 175.510 0.143 0.000 1.533 48 N CA 0.078 53.210 53.050 0.137 0.000 0.878 48 N CB 0.858 39.430 38.487 0.141 0.000 1.566 48 N HN -0.044 nan 8.380 nan 0.000 0.546 49 S N -1.058 114.711 115.700 0.116 0.000 2.507 49 S HA -0.127 4.343 4.470 0.000 0.000 0.235 49 S C 0.938 175.575 174.600 0.062 0.000 0.988 49 S CA 1.003 59.252 58.200 0.082 0.000 0.944 49 S CB -0.416 62.821 63.200 0.061 0.000 0.762 49 S HN 0.621 nan 8.310 nan 0.000 0.526 50 Q N -1.154 118.701 119.800 0.092 0.000 2.189 50 Q HA 0.322 4.662 4.340 0.000 0.000 0.223 50 Q C -1.222 174.638 176.000 -0.235 0.000 0.828 50 Q CA -0.246 55.514 55.803 -0.071 0.000 0.967 50 Q CB 0.622 29.290 28.738 -0.116 0.000 1.139 50 Q HN 0.620 nan 8.270 nan 0.000 0.497 51 W N 0.165 121.476 121.300 0.019 0.000 2.998 51 W HA 0.560 5.220 4.660 0.000 0.000 0.335 51 W C -1.020 175.519 176.519 0.033 0.000 1.110 51 W CA -0.661 56.695 57.345 0.019 0.000 1.230 51 W CB 1.479 30.942 29.460 0.006 0.000 1.405 51 W HN -0.355 nan 8.180 nan 0.000 0.493 52 V N 3.334 123.418 119.914 0.283 0.000 2.680 52 V HA 0.542 4.662 4.120 0.000 0.000 0.309 52 V C -0.590 175.631 176.094 0.211 0.000 1.052 52 V CA -1.126 61.291 62.300 0.195 0.000 0.908 52 V CB 1.865 33.755 31.823 0.111 0.000 1.001 52 V HN 0.279 nan 8.190 nan 0.000 0.431 53 V N 3.550 123.565 119.914 0.168 0.000 2.427 53 V HA 0.698 4.818 4.120 0.000 0.000 0.286 53 V C 0.226 176.384 176.094 0.107 0.000 1.034 53 V CA 0.271 62.659 62.300 0.148 0.000 0.893 53 V CB 1.556 33.459 31.823 0.134 0.000 0.982 53 V HN 0.980 nan 8.190 nan 0.000 0.452 54 S N 3.086 118.835 115.700 0.081 0.000 2.903 54 S HA 0.879 5.350 4.470 0.000 0.000 0.314 54 S C -0.580 174.010 174.600 -0.017 0.000 1.177 54 S CA 0.058 58.274 58.200 0.026 0.000 0.859 54 S CB 1.725 64.925 63.200 -0.000 0.000 1.265 54 S HN 1.064 nan 8.310 nan 0.000 0.584 55 A N 0.621 123.385 122.820 -0.093 0.000 2.310 55 A HA 0.740 5.060 4.320 0.000 0.000 0.299 55 A C 1.178 178.624 177.584 -0.229 0.000 1.147 55 A CA 0.144 52.079 52.037 -0.170 0.000 0.818 55 A CB 0.423 19.253 19.000 -0.284 0.000 1.096 55 A HN 1.321 nan 8.150 nan 0.000 0.495 56 A N 1.262 123.899 122.820 -0.305 0.000 1.940 56 A HA -0.200 4.120 4.320 0.000 0.000 0.219 56 A C 1.792 179.097 177.584 -0.465 0.000 1.176 56 A CA 1.918 53.651 52.037 -0.507 0.000 0.631 56 A CB -1.074 17.275 19.000 -1.085 0.000 0.814 56 A HN 1.114 nan 8.150 nan 0.000 0.446 57 H N -1.937 116.928 119.070 -0.342 0.000 2.545 57 H HA -0.049 4.507 4.556 0.000 0.000 0.282 57 H C 1.493 176.856 175.328 0.057 0.000 1.020 57 H CA 1.303 57.321 56.048 -0.049 0.000 1.243 57 H CB -0.619 29.206 29.762 0.106 0.000 1.377 57 H HN 0.427 nan 8.280 nan 0.000 0.581 58 C N 0.771 119.937 119.300 -0.223 0.000 2.562 58 C HA 0.049 4.509 4.460 0.000 0.000 0.266 58 C C 1.064 176.119 174.990 0.109 0.000 1.382 58 C CA -0.588 58.427 59.018 -0.006 0.000 1.742 58 C CB -2.014 25.695 27.740 -0.052 0.000 1.812 58 C HN 0.577 nan 8.230 nan 0.000 0.559 59 Y N 4.052 124.339 120.300 -0.023 0.000 2.712 59 Y HA 0.288 4.838 4.550 0.000 0.000 0.333 59 Y C 0.526 176.402 175.900 -0.040 0.000 1.225 59 Y CA 0.713 58.807 58.100 -0.010 0.000 1.499 59 Y CB 0.099 38.543 38.460 -0.026 0.000 1.288 59 Y HN 0.478 nan 8.280 nan 0.000 0.575 60 K N 2.122 121.899 120.400 -1.038 0.000 2.617 60 K HA 0.536 4.856 4.320 0.000 0.000 0.293 60 K C -1.288 174.792 176.600 -0.865 0.000 1.034 60 K CA -1.016 54.741 56.287 -0.884 0.000 0.884 60 K CB 0.774 32.928 32.500 -0.578 0.000 1.541 60 K HN 0.461 nan 8.250 nan 0.000 0.409 61 S N -0.535 114.865 115.700 -0.500 0.000 2.600 61 S HA 0.461 4.931 4.470 0.000 0.000 0.265 61 S C 0.731 175.181 174.600 -0.250 0.000 1.325 61 S CA 0.649 58.675 58.200 -0.290 0.000 1.002 61 S CB 0.689 63.797 63.200 -0.152 0.000 0.921 61 S HN 1.192 nan 8.310 nan 0.000 0.554 62 G N 0.902 109.604 108.800 -0.164 0.000 2.198 62 G HA2 -0.223 3.738 3.960 0.000 0.000 0.257 62 G HA3 -0.223 3.738 3.960 0.000 0.000 0.257 62 G C -0.117 174.706 174.900 -0.128 0.000 1.042 62 G CA -0.271 44.748 45.100 -0.135 0.000 0.791 62 G HN 0.602 nan 8.290 nan 0.000 0.502 63 I N 0.340 120.850 120.570 -0.102 0.000 2.371 63 I HA 0.273 4.443 4.170 0.000 0.000 0.290 63 I C 0.672 176.756 176.117 -0.056 0.000 1.028 63 I CA -0.142 61.140 61.300 -0.029 0.000 1.345 63 I CB 1.453 39.460 38.000 0.011 0.000 1.407 63 I HN 0.274 nan 8.210 nan 0.000 0.501 64 Q N 5.934 125.687 119.800 -0.079 0.000 2.307 64 Q HA 0.442 4.782 4.340 0.000 0.000 0.262 64 Q C -1.395 174.516 176.000 -0.149 0.000 0.961 64 Q CA -0.711 55.022 55.803 -0.117 0.000 0.882 64 Q CB 2.015 30.652 28.738 -0.169 0.000 1.264 64 Q HN 0.490 nan 8.270 nan 0.000 0.446 65 V N 4.978 124.829 119.914 -0.105 0.000 2.461 65 V HA 0.386 4.506 4.120 0.000 0.000 0.275 65 V C -0.083 175.965 176.094 -0.075 0.000 1.047 65 V CA -0.285 61.959 62.300 -0.093 0.000 0.955 65 V CB 1.162 32.959 31.823 -0.044 0.000 0.988 65 V HN 0.729 nan 8.190 nan 0.000 0.471 66 R N 5.424 125.862 120.500 -0.103 0.000 2.337 66 R HA 0.632 4.972 4.340 0.000 0.000 0.319 66 R C -0.967 175.371 176.300 0.063 0.000 0.954 66 R CA -0.492 55.591 56.100 -0.029 0.000 0.840 66 R CB 1.325 31.463 30.300 -0.270 0.000 1.164 66 R HN 0.590 nan 8.270 nan 0.000 0.472 70 E N 0.483 120.786 120.200 0.172 0.000 2.343 70 E HA 0.377 4.728 4.350 0.000 0.000 0.269 70 E C 0.113 176.894 176.600 0.301 0.000 1.047 70 E CA -0.126 56.390 56.400 0.193 0.000 0.874 70 E CB 2.489 32.238 29.700 0.082 0.000 1.033 70 E HN 0.214 nan 8.360 nan 0.000 0.409 71 D N 0.752 121.298 120.400 0.244 0.000 3.137 71 D HA -0.062 4.578 4.640 0.000 0.000 0.236 71 D C -0.049 176.445 176.300 0.324 0.000 1.557 71 D CA -0.123 54.045 54.000 0.281 0.000 1.305 71 D CB 0.222 41.106 40.800 0.140 0.000 1.065 71 D HN 0.225 nan 8.370 nan 0.000 0.290 72 N N 1.197 119.998 118.700 0.169 0.000 2.405 72 N HA 0.049 4.789 4.740 0.000 0.000 0.260 72 N C 1.155 176.677 175.510 0.019 0.000 1.152 72 N CA -0.003 53.117 53.050 0.116 0.000 0.948 72 N CB 0.467 38.999 38.487 0.076 0.000 1.111 72 N HN 0.438 nan 8.380 nan 0.000 0.485 73 I N 0.345 120.847 120.570 -0.113 0.000 3.176 73 I HA 0.033 4.204 4.170 0.000 0.000 0.275 73 I C 0.500 176.536 176.117 -0.136 0.000 1.298 73 I CA 0.573 61.699 61.300 -0.290 0.000 1.445 73 I CB -0.071 37.508 38.000 -0.702 0.000 1.075 73 I HN 0.212 nan 8.210 nan 0.000 0.482 74 N N 0.834 119.503 118.700 -0.051 0.000 2.205 74 N HA 0.250 4.991 4.740 0.000 0.000 0.201 74 N C -0.225 175.294 175.510 0.014 0.000 1.128 74 N CA 0.292 53.334 53.050 -0.013 0.000 0.867 74 N CB 1.828 40.316 38.487 0.002 0.000 0.996 74 N HN 0.191 nan 8.380 nan 0.000 0.503 75 V N 1.189 121.118 119.914 0.024 0.000 2.709 75 V HA 0.295 4.415 4.120 0.000 0.000 0.308 75 V C -0.039 176.079 176.094 0.040 0.000 1.062 75 V CA -0.876 61.443 62.300 0.031 0.000 0.901 75 V CB 2.890 34.730 31.823 0.029 0.000 1.003 75 V HN -0.280 nan 8.190 nan 0.000 0.425 76 V N 4.221 124.155 119.914 0.033 0.000 2.397 76 V HA 0.191 4.311 4.120 0.000 0.000 0.262 76 V C 0.968 177.061 176.094 -0.002 0.000 1.047 76 V CA 0.329 62.635 62.300 0.011 0.000 1.003 76 V CB 0.410 32.224 31.823 -0.015 0.000 1.037 76 V HN 1.020 nan 8.190 nan 0.000 0.480 77 E N 3.394 123.595 120.200 0.002 0.000 2.431 77 E HA 0.401 4.751 4.350 0.000 0.000 0.200 77 E C 0.961 177.557 176.600 -0.007 0.000 0.995 77 E CA 0.455 56.858 56.400 0.005 0.000 0.915 77 E CB 0.914 30.628 29.700 0.023 0.000 0.930 77 E HN 0.933 nan 8.360 nan 0.000 0.496 78 G N 1.563 110.349 108.800 -0.025 0.000 2.617 78 G HA2 -0.175 3.785 3.960 0.000 0.000 0.686 78 G HA3 -0.175 3.785 3.960 0.000 0.000 0.686 78 G C -0.103 174.784 174.900 -0.022 0.000 1.214 78 G CA -0.442 44.639 45.100 -0.032 0.000 0.796 78 G HN 0.087 nan 8.290 nan 0.000 0.654 79 N N -1.658 117.023 118.700 -0.031 0.000 2.965 79 N HA -0.151 4.589 4.740 0.000 0.000 0.232 79 N C 0.390 175.891 175.510 -0.014 0.000 0.913 79 N CA 2.063 55.104 53.050 -0.015 0.000 0.981 79 N CB -0.911 37.580 38.487 0.007 0.000 1.077 79 N HN 0.945 nan 8.380 nan 0.000 0.589 80 E N 1.238 121.410 120.200 -0.047 0.000 2.383 80 E HA 0.325 4.675 4.350 0.000 0.000 0.264 80 E C 0.149 176.687 176.600 -0.104 0.000 1.050 80 E CA 0.358 56.730 56.400 -0.046 0.000 0.896 80 E CB 0.618 30.231 29.700 -0.145 0.000 0.982 80 E HN 0.149 nan 8.360 nan 0.000 0.424 81 Q N 1.964 121.769 119.800 0.009 0.000 2.310 81 Q HA 0.391 4.731 4.340 0.000 0.000 0.270 81 Q C -1.033 175.110 176.000 0.238 0.000 1.025 81 Q CA -0.285 55.529 55.803 0.018 0.000 0.772 81 Q CB 1.672 30.431 28.738 0.034 0.000 1.253 81 Q HN 0.494 nan 8.270 nan 0.000 0.450 82 F N 3.827 123.759 119.950 -0.030 0.000 2.411 82 F HA 0.575 5.102 4.527 0.000 0.000 0.352 82 F C 0.069 175.847 175.800 -0.038 0.000 1.123 82 F CA -0.979 56.998 58.000 -0.039 0.000 1.044 82 F CB 1.077 40.052 39.000 -0.041 0.000 1.135 82 F HN 0.279 nan 8.300 nan 0.000 0.461 83 I N 2.230 122.876 120.570 0.127 0.000 2.534 83 I HA 0.173 4.343 4.170 0.000 0.000 0.288 83 I C -0.358 175.758 176.117 -0.002 0.000 1.077 83 I CA -0.596 60.731 61.300 0.045 0.000 1.051 83 I CB 2.233 40.244 38.000 0.018 0.000 1.234 83 I HN 0.419 nan 8.210 nan 0.000 0.425 84 S N 3.701 119.392 115.700 -0.015 0.000 2.572 84 S HA 0.367 4.837 4.470 0.000 0.000 0.279 84 S C 0.410 174.975 174.600 -0.059 0.000 1.341 84 S CA -0.628 57.548 58.200 -0.039 0.000 1.043 84 S CB 1.047 64.226 63.200 -0.034 0.000 0.887 84 S HN 0.685 nan 8.310 nan 0.000 0.516 85 A N 2.224 125.005 122.820 -0.064 0.000 2.488 85 A HA 0.350 4.670 4.320 0.000 0.000 0.249 85 A C 1.248 178.784 177.584 -0.079 0.000 1.083 85 A CA -0.130 51.861 52.037 -0.078 0.000 0.768 85 A CB 0.035 19.002 19.000 -0.056 0.000 1.017 85 A HN 0.926 nan 8.150 nan 0.000 0.496 86 S N 1.754 117.386 115.700 -0.113 0.000 2.497 86 S HA 0.201 4.671 4.470 0.000 0.000 0.221 86 S C 0.503 175.056 174.600 -0.078 0.000 1.037 86 S CA 0.242 58.385 58.200 -0.095 0.000 0.920 86 S CB 0.034 63.164 63.200 -0.117 0.000 0.800 86 S HN 0.672 nan 8.310 nan 0.000 0.505 87 K N 0.858 121.196 120.400 -0.104 0.000 2.464 87 K HA 0.626 4.947 4.320 0.000 0.000 0.253 87 K C -1.574 175.040 176.600 0.023 0.000 0.933 87 K CA -0.437 55.831 56.287 -0.032 0.000 0.801 87 K CB 2.286 34.761 32.500 -0.041 0.000 1.271 87 K HN -0.010 nan 8.250 nan 0.000 0.430 88 S N 2.551 118.325 115.700 0.124 0.000 2.774 88 S HA 0.448 4.918 4.470 0.000 0.000 0.297 88 S C -0.535 174.203 174.600 0.230 0.000 1.143 88 S CA -0.659 57.667 58.200 0.209 0.000 1.090 88 S CB 0.314 63.688 63.200 0.290 0.000 1.019 88 S HN 0.423 nan 8.310 nan 0.000 0.482 89 I N 3.310 124.015 120.570 0.224 0.000 2.371 89 I HA 0.299 4.469 4.170 0.000 0.000 0.282 89 I C -0.261 175.994 176.117 0.230 0.000 1.031 89 I CA -0.745 60.677 61.300 0.204 0.000 1.180 89 I CB 1.182 39.317 38.000 0.226 0.000 1.336 89 I HN 0.247 nan 8.210 nan 0.000 0.467 90 V N 5.257 125.235 119.914 0.107 0.000 2.686 90 V HA 0.022 4.142 4.120 0.000 0.000 0.295 90 V C 0.813 176.991 176.094 0.139 0.000 1.055 90 V CA -0.327 62.009 62.300 0.060 0.000 1.050 90 V CB 0.790 32.550 31.823 -0.106 0.000 0.984 90 V HN 0.584 nan 8.190 nan 0.000 0.482 91 H N 6.619 125.663 119.070 -0.045 0.000 3.034 91 H HA 0.024 4.580 4.556 0.000 0.000 0.324 91 H C -1.745 173.568 175.328 -0.025 0.000 1.015 91 H CA -1.030 54.883 56.048 -0.225 0.000 1.429 91 H CB 1.526 30.956 29.762 -0.554 0.000 1.429 91 H HN 0.391 nan 8.280 nan 0.000 0.585 92 P HA -0.066 nan 4.420 nan 0.000 0.222 92 P C 0.703 178.094 177.300 0.152 0.000 1.147 92 P CA 1.131 64.258 63.100 0.046 0.000 0.790 92 P CB 0.430 32.132 31.700 0.004 0.000 0.780 93 S N -2.510 113.405 115.700 0.359 0.000 2.572 93 S HA 0.086 4.556 4.470 0.000 0.000 0.228 93 S C 0.207 174.890 174.600 0.139 0.000 0.963 93 S CA -0.587 57.746 58.200 0.222 0.000 0.939 93 S CB -0.912 62.400 63.200 0.187 0.000 0.804 93 S HN 0.207 nan 8.310 nan 0.000 0.480 94 Y N 3.503 123.834 120.300 0.052 0.000 2.717 94 Y HA 0.074 4.624 4.550 0.000 0.000 0.330 94 Y C 0.281 176.168 175.900 -0.023 0.000 1.217 94 Y CA 0.157 58.243 58.100 -0.024 0.000 1.506 94 Y CB 0.304 38.760 38.460 -0.007 0.000 1.268 94 Y HN 0.072 nan 8.280 nan 0.000 0.561 95 N N 3.988 122.311 118.700 -0.629 0.000 2.479 95 N HA 0.043 4.783 4.740 0.000 0.000 0.261 95 N C 0.169 175.141 175.510 -0.898 0.000 0.979 95 N CA 0.174 52.861 53.050 -0.606 0.000 0.930 95 N CB 1.537 39.847 38.487 -0.296 0.000 1.172 95 N HN 0.828 nan 8.380 nan 0.000 0.499 96 S N 2.770 117.955 115.700 -0.860 0.000 2.515 96 S HA -0.033 4.437 4.470 0.000 0.000 0.231 96 S C 1.030 175.453 174.600 -0.295 0.000 0.987 96 S CA 0.652 58.516 58.200 -0.559 0.000 0.936 96 S CB -0.156 62.903 63.200 -0.234 0.000 0.766 96 S HN 0.636 nan 8.310 nan 0.000 0.528 97 N N 1.267 119.797 118.700 -0.284 0.000 2.336 97 N HA -0.001 4.739 4.740 0.000 0.000 0.177 97 N C 1.756 177.099 175.510 -0.278 0.000 1.018 97 N CA 1.400 54.312 53.050 -0.230 0.000 0.878 97 N CB -0.078 38.303 38.487 -0.176 0.000 0.997 97 N HN 0.690 nan 8.380 nan 0.000 0.433 98 T N -1.869 112.513 114.554 -0.285 0.000 3.037 98 T HA 0.194 4.544 4.350 0.000 0.000 0.251 98 T C 0.769 175.259 174.700 -0.350 0.000 1.079 98 T CA -0.144 61.773 62.100 -0.305 0.000 1.067 98 T CB 0.197 68.946 68.868 -0.200 0.000 0.948 98 T HN -0.002 nan 8.240 nan 0.000 0.496 99 L N 1.207 122.264 121.223 -0.277 0.000 4.232 99 L HA -0.160 4.180 4.340 0.000 0.000 0.415 99 L C 0.332 177.221 176.870 0.032 0.000 1.168 99 L CA 0.325 55.113 54.840 -0.086 0.000 0.966 99 L CB -2.629 39.336 42.059 -0.158 0.000 2.052 99 L HN 0.623 nan 8.230 nan 0.000 0.887 100 N N 0.978 119.655 118.700 -0.037 0.000 2.492 100 N HA 0.101 4.841 4.740 0.000 0.000 0.260 100 N C 0.566 176.104 175.510 0.047 0.000 1.215 100 N CA 0.515 53.576 53.050 0.018 0.000 0.923 100 N CB 0.132 38.604 38.487 -0.025 0.000 1.092 100 N HN 0.457 nan 8.380 nan 0.000 0.448 101 N N 1.001 119.716 118.700 0.025 0.000 2.738 101 N HA -0.201 4.539 4.740 0.000 0.000 0.249 101 N C -1.540 173.919 175.510 -0.085 0.000 1.047 101 N CA 0.269 53.229 53.050 -0.151 0.000 0.707 101 N CB -0.761 37.508 38.487 -0.364 0.000 0.937 101 N HN 0.567 nan 8.380 nan 0.000 0.545 102 D N 1.222 121.620 120.400 -0.003 0.000 2.551 102 D HA 0.391 5.031 4.640 0.000 0.000 0.223 102 D C -0.467 175.736 176.300 -0.161 0.000 1.144 102 D CA 0.111 54.117 54.000 0.009 0.000 1.025 102 D CB 0.034 40.947 40.800 0.188 0.000 1.085 102 D HN 0.476 nan 8.370 nan 0.000 0.506 103 I N 1.843 122.249 120.570 -0.272 0.000 2.752 103 I HA 0.431 4.601 4.170 0.000 0.000 0.295 103 I C -1.803 174.254 176.117 -0.101 0.000 1.219 103 I CA -0.878 60.283 61.300 -0.231 0.000 1.030 103 I CB 1.827 39.555 38.000 -0.453 0.000 1.259 103 I HN 0.121 nan 8.210 nan 0.000 0.423 104 M N 7.562 127.182 119.600 0.034 0.000 2.433 104 M HA 0.544 5.024 4.480 0.000 0.000 0.290 104 M C -2.248 174.191 176.300 0.231 0.000 1.173 104 M CA -0.624 54.767 55.300 0.151 0.000 0.905 104 M CB 2.280 34.929 32.600 0.082 0.000 1.692 104 M HN 0.518 nan 8.290 nan 0.000 0.462 105 L N 4.910 126.318 121.223 0.310 0.000 2.317 105 L HA 0.615 4.955 4.340 0.000 0.000 0.281 105 L C -1.085 175.992 176.870 0.345 0.000 1.024 105 L CA -0.677 54.366 54.840 0.338 0.000 0.810 105 L CB 1.965 44.208 42.059 0.306 0.000 1.240 105 L HN 0.680 nan 8.230 nan 0.000 0.427 106 I N 3.440 124.190 120.570 0.299 0.000 2.389 106 I HA 0.313 4.484 4.170 0.000 0.000 0.288 106 I C -0.200 175.856 176.117 -0.102 0.000 0.999 106 I CA -0.569 60.795 61.300 0.107 0.000 1.129 106 I CB 1.886 39.919 38.000 0.055 0.000 1.288 106 I HN 0.495 nan 8.210 nan 0.000 0.444 107 K N 6.973 127.076 120.400 -0.496 0.000 2.201 107 K HA 0.540 4.860 4.320 0.000 0.000 0.278 107 K C -0.846 175.452 176.600 -0.503 0.000 1.027 107 K CA -0.577 55.083 56.287 -1.045 0.000 0.909 107 K CB 0.997 32.673 32.500 -1.372 0.000 1.062 107 K HN 0.547 nan 8.250 nan 0.000 0.465 108 L N 4.568 125.532 121.223 -0.432 0.000 2.371 108 L HA 0.142 4.482 4.340 0.000 0.000 0.272 108 L C 1.606 178.355 176.870 -0.202 0.000 1.124 108 L CA -0.103 54.600 54.840 -0.229 0.000 0.816 108 L CB 0.954 42.921 42.059 -0.153 0.000 1.129 108 L HN 0.791 nan 8.230 nan 0.000 0.448 109 K N 1.063 121.385 120.400 -0.129 0.000 2.097 109 K HA -0.058 4.262 4.320 0.000 0.000 0.206 109 K C 0.161 176.713 176.600 -0.080 0.000 1.049 109 K CA 0.914 57.142 56.287 -0.098 0.000 0.933 109 K CB 0.290 32.752 32.500 -0.064 0.000 0.717 109 K HN 0.675 nan 8.250 nan 0.000 0.442 110 S N -0.627 115.033 115.700 -0.067 0.000 2.570 110 S HA 0.572 5.042 4.470 0.000 0.000 0.286 110 S C -1.180 173.392 174.600 -0.047 0.000 1.099 110 S CA -0.922 57.249 58.200 -0.048 0.000 0.913 110 S CB 1.909 65.092 63.200 -0.027 0.000 1.085 110 S HN 0.326 nan 8.310 nan 0.000 0.480 111 A N 1.324 124.125 122.820 -0.031 0.000 2.462 111 A HA 0.633 4.953 4.320 0.000 0.000 0.243 111 A C 0.605 178.187 177.584 -0.003 0.000 1.076 111 A CA -0.174 51.854 52.037 -0.016 0.000 0.773 111 A CB -0.351 18.651 19.000 0.002 0.000 1.010 111 A HN 1.132 nan 8.150 nan 0.000 0.493 112 A N 2.164 124.989 122.820 0.008 0.000 2.425 112 A HA 0.502 4.822 4.320 0.000 0.000 0.242 112 A C 0.900 178.497 177.584 0.022 0.000 1.077 112 A CA 0.395 52.444 52.037 0.020 0.000 0.781 112 A CB -0.077 18.944 19.000 0.034 0.000 1.020 112 A HN 1.973 nan 8.150 nan 0.000 0.494 113 S N 2.604 118.316 115.700 0.020 0.000 2.416 113 S HA 0.500 4.970 4.470 0.000 0.000 0.287 113 S C -0.352 174.264 174.600 0.026 0.000 1.139 113 S CA -0.579 57.632 58.200 0.018 0.000 1.058 113 S CB -0.433 62.772 63.200 0.009 0.000 0.967 113 S HN 0.502 nan 8.310 nan 0.000 0.495 114 L N 4.516 125.757 121.223 0.031 0.000 2.334 114 L HA 0.576 4.916 4.340 0.000 0.000 0.277 114 L C 0.200 177.089 176.870 0.032 0.000 1.075 114 L CA -0.602 54.261 54.840 0.038 0.000 0.804 114 L CB 0.659 42.745 42.059 0.045 0.000 1.174 114 L HN 0.963 nan 8.230 nan 0.000 0.438 115 N N -1.221 117.499 118.700 0.034 0.000 3.308 115 N HA 0.111 4.851 4.740 0.000 0.000 0.276 115 N C 0.200 175.730 175.510 0.032 0.000 1.533 115 N CA -0.238 52.829 53.050 0.028 0.000 0.878 115 N CB 0.563 39.062 38.487 0.021 0.000 1.566 115 N HN 0.325 nan 8.380 nan 0.000 0.546 116 S N -0.682 115.035 115.700 0.027 0.000 2.419 116 S HA -0.089 4.381 4.470 0.000 0.000 0.233 116 S C 1.209 175.827 174.600 0.030 0.000 1.016 116 S CA 0.737 58.955 58.200 0.030 0.000 0.974 116 S CB -0.420 62.794 63.200 0.024 0.000 0.786 116 S HN 0.575 nan 8.310 nan 0.000 0.492 117 R N 0.072 120.588 120.500 0.027 0.000 2.280 117 R HA 0.335 4.675 4.340 0.000 0.000 0.195 117 R C -0.628 175.691 176.300 0.032 0.000 0.935 117 R CA 0.206 56.321 56.100 0.024 0.000 1.033 117 R CB 0.499 30.812 30.300 0.022 0.000 0.964 117 R HN 0.271 nan 8.270 nan 0.000 0.489 118 V N 0.992 120.931 119.914 0.042 0.000 2.447 118 V HA 0.646 4.766 4.120 0.000 0.000 0.292 118 V C -0.826 175.309 176.094 0.068 0.000 1.021 118 V CA -0.794 61.539 62.300 0.055 0.000 0.850 118 V CB 1.444 33.299 31.823 0.052 0.000 1.005 118 V HN 0.179 nan 8.190 nan 0.000 0.426 119 A N 3.401 126.278 122.820 0.095 0.000 2.549 119 A HA 0.905 5.225 4.320 0.000 0.000 0.297 119 A C -0.146 177.533 177.584 0.158 0.000 1.061 119 A CA -0.345 51.760 52.037 0.112 0.000 0.690 119 A CB 2.002 21.069 19.000 0.112 0.000 1.287 119 A HN 0.990 nan 8.150 nan 0.000 0.402 120 S N 0.429 116.206 115.700 0.128 0.000 2.617 120 S HA 0.667 5.137 4.470 0.000 0.000 0.269 120 S C -0.146 174.510 174.600 0.094 0.000 1.292 120 S CA -0.275 57.999 58.200 0.124 0.000 1.010 120 S CB 0.921 64.174 63.200 0.089 0.000 0.944 120 S HN 1.241 nan 8.310 nan 0.000 0.536 121 I N 1.234 121.815 120.570 0.018 0.000 2.441 121 I HA 0.478 4.648 4.170 0.000 0.000 0.295 121 I C 0.229 176.294 176.117 -0.087 0.000 0.994 121 I CA -0.153 61.056 61.300 -0.150 0.000 1.144 121 I CB 1.917 39.595 38.000 -0.537 0.000 1.314 121 I HN 0.824 nan 8.210 nan 0.000 0.445 122 S N 6.129 121.777 115.700 -0.085 0.000 2.576 122 S HA 0.458 4.929 4.470 0.000 0.000 0.276 122 S C -0.084 174.487 174.600 -0.048 0.000 1.339 122 S CA -0.502 57.669 58.200 -0.048 0.000 1.039 122 S CB 0.161 63.337 63.200 -0.041 0.000 0.902 122 S HN 0.510 nan 8.310 nan 0.000 0.516 123 L N 5.274 126.485 121.223 -0.019 0.000 2.436 123 L HA 0.376 4.716 4.340 0.000 0.000 0.265 123 L C -1.849 175.018 176.870 -0.006 0.000 1.168 123 L CA -2.020 52.819 54.840 -0.002 0.000 0.815 123 L CB 0.251 42.320 42.059 0.017 0.000 1.109 123 L HN 0.502 nan 8.230 nan 0.000 0.462 124 P HA 0.124 nan 4.420 nan 0.000 0.272 124 P C -0.568 176.730 177.300 -0.003 0.000 1.223 124 P CA -0.373 62.722 63.100 -0.007 0.000 0.784 124 P CB 0.625 32.323 31.700 -0.004 0.000 0.923 128 c N 1.866 120.436 118.600 -0.050 0.000 2.656 128 c HA 0.818 5.388 4.570 0.000 0.000 0.391 128 c C 1.429 175.457 174.090 -0.103 0.000 1.300 128 c CA 0.333 56.616 56.329 -0.077 0.000 2.302 128 c CB -0.032 42.435 42.510 -0.072 0.000 2.655 128 c HN 1.115 nan 8.230 nan 0.000 0.656 129 A N 2.134 124.857 122.820 -0.162 0.000 2.304 129 A HA 0.648 4.968 4.320 0.000 0.000 0.301 129 A C 0.365 177.843 177.584 -0.176 0.000 1.132 129 A CA -0.159 51.772 52.037 -0.176 0.000 0.819 129 A CB 0.419 19.276 19.000 -0.238 0.000 1.094 129 A HN 1.084 nan 8.150 nan 0.000 0.492 133 G N 0.756 109.523 108.800 -0.055 0.000 2.217 133 G HA2 -0.106 3.854 3.960 0.000 0.000 0.246 133 G HA3 -0.106 3.854 3.960 0.000 0.000 0.246 133 G C 0.532 175.400 174.900 -0.054 0.000 0.990 133 G CA 0.657 45.727 45.100 -0.050 0.000 0.627 133 G HN 1.727 nan 8.290 nan 0.000 0.522 134 T N 2.949 117.461 114.554 -0.070 0.000 2.902 134 T HA 0.409 4.759 4.350 0.000 0.000 0.301 134 T C 0.340 175.002 174.700 -0.063 0.000 1.012 134 T CA 0.260 62.318 62.100 -0.070 0.000 1.151 134 T CB 1.134 69.943 68.868 -0.099 0.000 0.946 134 T HN 0.285 nan 8.240 nan 0.000 0.542 135 Q N 1.708 121.484 119.800 -0.041 0.000 2.261 135 Q HA 0.412 4.752 4.340 0.000 0.000 0.252 135 Q C -0.491 175.497 176.000 -0.020 0.000 0.915 135 Q CA -0.223 55.567 55.803 -0.023 0.000 0.915 135 Q CB 1.177 29.916 28.738 0.002 0.000 1.204 135 Q HN 0.773 nan 8.270 nan 0.000 0.421 136 C N 1.768 121.059 119.300 -0.014 0.000 2.889 136 C HA 0.666 5.126 4.460 0.000 0.000 0.307 136 C C -0.522 174.479 174.990 0.017 0.000 1.251 136 C CA -1.063 57.948 59.018 -0.011 0.000 1.593 136 C CB 1.030 28.745 27.740 -0.041 0.000 2.104 136 C HN 0.767 nan 8.230 nan 0.000 0.476 137 L N 2.094 123.335 121.223 0.030 0.000 2.287 137 L HA 0.742 5.082 4.340 0.000 0.000 0.287 137 L C -0.774 176.111 176.870 0.025 0.000 1.022 137 L CA -0.209 54.661 54.840 0.049 0.000 0.814 137 L CB 0.445 42.556 42.059 0.086 0.000 1.217 137 L HN 0.630 nan 8.230 nan 0.000 0.420 138 I N 4.161 124.729 120.570 -0.004 0.000 2.474 138 I HA 0.630 4.800 4.170 0.000 0.000 0.294 138 I C -0.341 175.744 176.117 -0.053 0.000 1.005 138 I CA -0.380 60.909 61.300 -0.017 0.000 1.113 138 I CB 1.985 39.969 38.000 -0.026 0.000 1.289 138 I HN 0.725 nan 8.210 nan 0.000 0.436 139 S N 3.243 118.906 115.700 -0.061 0.000 2.588 139 S HA 1.008 5.478 4.470 0.000 0.000 0.275 139 S C -0.530 173.962 174.600 -0.180 0.000 1.130 139 S CA -0.713 57.380 58.200 -0.179 0.000 0.855 139 S CB 2.529 65.584 63.200 -0.242 0.000 1.116 139 S HN 1.132 nan 8.310 nan 0.000 0.472 140 G N -0.236 108.368 108.800 -0.326 0.000 2.313 140 G HA2 0.385 4.345 3.960 0.000 0.000 0.296 140 G HA3 0.385 4.345 3.960 0.000 0.000 0.296 140 G C -1.495 173.179 174.900 -0.377 0.000 1.356 140 G CA -0.797 44.136 45.100 -0.278 0.000 0.833 140 G HN 0.648 nan 8.290 nan 0.000 0.552 141 W N 1.266 122.514 121.300 -0.088 0.000 3.067 141 W HA 0.412 5.072 4.660 -0.000 0.000 0.417 141 W C 1.004 177.542 176.519 0.031 0.000 1.029 141 W CA -0.142 57.104 57.345 -0.164 0.000 1.992 141 W CB 0.869 30.009 29.460 -0.532 0.000 1.122 141 W HN 0.801 nan 8.180 nan 0.000 0.681 142 G N 1.139 110.106 108.800 0.279 0.000 2.588 142 G HA2 -0.050 3.910 3.960 0.000 0.000 0.278 142 G HA3 -0.050 3.910 3.960 0.000 0.000 0.278 142 G C 0.023 174.955 174.900 0.053 0.000 1.307 142 G CA -0.429 44.863 45.100 0.320 0.000 1.016 142 G HN -0.047 nan 8.290 nan 0.000 0.503 143 N N -0.769 117.821 118.700 -0.183 0.000 2.356 143 N HA -0.008 4.732 4.740 0.000 0.000 0.252 143 N C 1.462 176.830 175.510 -0.236 0.000 1.241 143 N CA 0.792 53.499 53.050 -0.573 0.000 0.861 143 N CB 0.959 39.186 38.487 -0.433 0.000 1.075 143 N HN 0.475 nan 8.380 nan 0.000 0.461 144 T N -1.383 113.038 114.554 -0.222 0.000 3.069 144 T HA 0.197 4.547 4.350 0.000 0.000 0.252 144 T C 0.178 174.828 174.700 -0.084 0.000 1.053 144 T CA -0.204 61.829 62.100 -0.112 0.000 0.964 144 T CB 0.058 68.877 68.868 -0.082 0.000 1.005 144 T HN 0.186 nan 8.240 nan 0.000 0.532 145 K N 1.330 121.669 120.400 -0.102 0.000 2.259 145 K HA 0.577 4.897 4.320 0.000 0.000 0.252 145 K C 1.269 177.847 176.600 -0.037 0.000 0.936 145 K CA -0.121 56.131 56.287 -0.058 0.000 0.810 145 K CB 1.648 34.115 32.500 -0.055 0.000 1.143 145 K HN 0.364 nan 8.250 nan 0.000 0.427 146 S N -0.510 115.180 115.700 -0.015 0.000 2.470 146 S HA 0.105 4.575 4.470 0.000 0.000 0.225 146 S C 1.013 175.617 174.600 0.007 0.000 1.006 146 S CA 0.581 58.782 58.200 0.001 0.000 0.934 146 S CB 0.006 63.210 63.200 0.007 0.000 0.778 146 S HN 0.826 nan 8.310 nan 0.000 0.517 147 S N 0.038 115.739 115.700 0.002 0.000 2.647 147 S HA 0.711 5.181 4.470 0.000 0.000 0.300 147 S C 0.415 175.018 174.600 0.004 0.000 1.129 147 S CA -0.401 57.803 58.200 0.008 0.000 1.029 147 S CB 0.890 64.096 63.200 0.009 0.000 1.007 147 S HN 1.463 nan 8.310 nan 0.000 0.484 148 G N 1.261 110.068 108.800 0.012 0.000 2.632 148 G HA2 0.349 4.309 3.960 0.000 0.000 0.224 148 G HA3 0.349 4.309 3.960 0.000 0.000 0.224 148 G C -0.021 174.880 174.900 0.002 0.000 1.341 148 G CA 0.429 45.538 45.100 0.015 0.000 0.880 148 G HN 2.401 nan 8.290 nan 0.000 0.566 149 T N -3.556 111.001 114.554 0.005 0.000 2.952 149 T HA 0.777 5.127 4.350 0.000 0.000 0.305 149 T C -0.550 174.126 174.700 -0.040 0.000 1.064 149 T CA 0.497 62.580 62.100 -0.029 0.000 1.008 149 T CB 1.971 70.903 68.868 0.107 0.000 1.078 149 T HN 2.154 nan 8.240 nan 0.000 0.459 150 S N 1.744 117.339 115.700 -0.174 0.000 2.649 150 S HA 0.583 5.053 4.470 0.000 0.000 0.274 150 S C -1.966 172.484 174.600 -0.249 0.000 1.176 150 S CA -0.707 57.435 58.200 -0.096 0.000 0.988 150 S CB 0.631 63.800 63.200 -0.052 0.000 1.071 150 S HN 0.656 nan 8.310 nan 0.000 0.478 151 Y N 4.642 124.977 120.300 0.059 0.000 2.331 151 Y HA 0.520 5.070 4.550 0.000 0.000 0.338 151 Y C -1.677 174.266 175.900 0.073 0.000 0.992 151 Y CA -1.549 56.597 58.100 0.077 0.000 1.121 151 Y CB 1.311 39.826 38.460 0.092 0.000 1.184 151 Y HN 0.507 nan 8.280 nan 0.000 0.469 152 P HA 0.159 nan 4.420 nan 0.000 0.279 152 P C -0.406 177.012 177.300 0.197 0.000 1.252 152 P CA -0.290 62.900 63.100 0.150 0.000 0.811 152 P CB 1.767 33.529 31.700 0.103 0.000 1.035 153 D N -0.235 120.255 120.400 0.151 0.000 2.137 153 D HA -0.031 4.609 4.640 0.000 0.000 0.202 153 D C 0.960 177.408 176.300 0.247 0.000 0.970 153 D CA 1.186 55.273 54.000 0.145 0.000 0.837 153 D CB -0.087 40.769 40.800 0.093 0.000 0.981 153 D HN 0.302 nan 8.370 nan 0.000 0.475 154 V N -0.770 119.277 119.914 0.221 0.000 2.966 154 V HA 0.435 4.555 4.120 0.000 0.000 0.317 154 V C 0.035 176.171 176.094 0.070 0.000 1.070 154 V CA -1.281 61.156 62.300 0.229 0.000 1.008 154 V CB 1.701 33.585 31.823 0.102 0.000 1.070 154 V HN -0.094 nan 8.190 nan 0.000 0.457 155 L N 2.968 124.109 121.223 -0.136 0.000 2.453 155 L HA 0.429 4.769 4.340 0.000 0.000 0.272 155 L C 0.165 176.758 176.870 -0.462 0.000 1.182 155 L CA 0.636 55.029 54.840 -0.745 0.000 0.858 155 L CB 0.009 41.601 42.059 -0.778 0.000 1.120 155 L HN 0.765 nan 8.230 nan 0.000 0.474 156 K N 3.851 123.953 120.400 -0.497 0.000 2.208 156 K HA 0.561 4.882 4.320 0.000 0.000 0.247 156 K C -1.148 175.186 176.600 -0.443 0.000 0.953 156 K CA -0.438 55.619 56.287 -0.384 0.000 0.837 156 K CB 1.740 34.086 32.500 -0.256 0.000 1.131 156 K HN 0.602 nan 8.250 nan 0.000 0.431 157 c N 1.445 119.695 118.600 -0.584 0.000 2.802 157 c HA 0.682 5.252 4.570 0.000 0.000 0.307 157 c C -1.107 172.657 174.090 -0.544 0.000 1.222 157 c CA -0.796 55.156 56.329 -0.629 0.000 1.580 157 c CB 1.498 43.423 42.510 -0.975 0.000 2.119 157 c HN 0.754 nan 8.230 nan 0.000 0.479 158 L N 2.525 123.625 121.223 -0.204 0.000 2.493 158 L HA 0.522 4.862 4.340 0.000 0.000 0.265 158 L C -0.936 176.009 176.870 0.125 0.000 0.954 158 L CA -0.190 54.667 54.840 0.029 0.000 0.844 158 L CB 1.240 43.328 42.059 0.048 0.000 1.302 158 L HN 0.627 nan 8.230 nan 0.000 0.405 159 K N 3.938 124.476 120.400 0.230 0.000 2.234 159 K HA 0.840 5.160 4.320 0.000 0.000 0.282 159 K C -0.844 175.901 176.600 0.240 0.000 1.039 159 K CA -0.260 56.143 56.287 0.194 0.000 0.928 159 K CB 1.441 34.053 32.500 0.186 0.000 1.039 159 K HN 0.720 nan 8.250 nan 0.000 0.470 160 A N 4.361 127.259 122.820 0.130 0.000 2.547 160 A HA 0.577 4.897 4.320 0.000 0.000 0.297 160 A C -2.823 174.710 177.584 -0.086 0.000 1.056 160 A CA -1.502 50.550 52.037 0.026 0.000 0.688 160 A CB 1.591 20.606 19.000 0.024 0.000 1.282 160 A HN 0.436 nan 8.150 nan 0.000 0.400 161 P HA 0.520 nan 4.420 nan 0.000 0.287 161 P C -0.578 176.659 177.300 -0.104 0.000 1.270 161 P CA -0.394 62.625 63.100 -0.136 0.000 0.844 161 P CB 0.982 32.590 31.700 -0.153 0.000 1.068 162 I N 2.218 122.751 120.570 -0.062 0.000 2.556 162 I HA 0.090 4.260 4.170 0.000 0.000 0.284 162 I C 0.954 177.066 176.117 -0.009 0.000 1.114 162 I CA -0.207 61.089 61.300 -0.007 0.000 1.418 162 I CB 0.031 37.959 38.000 -0.121 0.000 1.394 162 I HN 0.104 nan 8.210 nan 0.000 0.552 163 L N 5.103 126.354 121.223 0.046 0.000 2.439 163 L HA 0.308 4.648 4.340 0.000 0.000 0.259 163 L C 0.829 177.719 176.870 0.033 0.000 1.129 163 L CA -0.626 54.229 54.840 0.025 0.000 0.803 163 L CB 1.110 43.191 42.059 0.036 0.000 1.161 163 L HN 0.690 nan 8.230 nan 0.000 0.462 164 S N -0.842 114.868 115.700 0.018 0.000 2.576 164 S HA 0.004 4.474 4.470 0.000 0.000 0.272 164 S C 0.503 175.128 174.600 0.041 0.000 1.352 164 S CA -0.613 57.598 58.200 0.019 0.000 1.021 164 S CB 0.899 64.105 63.200 0.010 0.000 0.887 164 S HN 0.577 nan 8.310 nan 0.000 0.542 165 D N 1.702 122.126 120.400 0.039 0.000 2.123 165 D HA -0.120 4.520 4.640 0.000 0.000 0.196 165 D C 2.347 178.677 176.300 0.050 0.000 0.992 165 D CA 1.982 56.014 54.000 0.053 0.000 0.833 165 D CB -0.823 40.002 40.800 0.042 0.000 0.954 165 D HN 0.753 nan 8.370 nan 0.000 0.455 166 S N 0.007 115.727 115.700 0.034 0.000 2.368 166 S HA -0.174 4.296 4.470 0.000 0.000 0.225 166 S C 2.094 176.712 174.600 0.030 0.000 1.030 166 S CA 1.587 59.805 58.200 0.030 0.000 0.999 166 S CB -0.483 62.729 63.200 0.019 0.000 0.844 166 S HN 0.198 nan 8.310 nan 0.000 0.459 167 S N 0.530 116.246 115.700 0.027 0.000 2.383 167 S HA -0.112 4.358 4.470 0.000 0.000 0.227 167 S C 2.055 176.675 174.600 0.034 0.000 1.026 167 S CA 1.111 59.323 58.200 0.020 0.000 0.981 167 S CB -1.131 62.077 63.200 0.013 0.000 0.818 167 S HN 0.712 nan 8.310 nan 0.000 0.472 168 C N 1.627 120.966 119.300 0.064 0.000 2.413 168 C HA -0.015 4.446 4.460 0.000 0.000 0.278 168 C C 2.717 177.782 174.990 0.124 0.000 1.224 168 C CA 1.147 60.230 59.018 0.108 0.000 1.732 168 C CB -1.168 26.644 27.740 0.120 0.000 2.050 168 C HN 0.647 nan 8.230 nan 0.000 0.463 169 K N 0.757 121.217 120.400 0.100 0.000 2.147 169 K HA -0.115 4.205 4.320 0.000 0.000 0.205 169 K C 2.159 178.802 176.600 0.072 0.000 1.049 169 K CA 1.499 57.847 56.287 0.102 0.000 0.936 169 K CB -0.243 32.304 32.500 0.079 0.000 0.722 169 K HN 0.389 nan 8.250 nan 0.000 0.446 170 S N 0.821 116.543 115.700 0.035 0.000 2.383 170 S HA -0.118 4.352 4.470 0.000 0.000 0.227 170 S C 2.088 176.663 174.600 -0.041 0.000 1.026 170 S CA 1.188 59.390 58.200 0.003 0.000 0.981 170 S CB -0.111 63.085 63.200 -0.007 0.000 0.818 170 S HN 0.441 nan 8.310 nan 0.000 0.472 171 A N -0.105 122.664 122.820 -0.085 0.000 1.929 171 A HA 0.081 4.401 4.320 0.000 0.000 0.216 171 A C 0.551 177.876 177.584 -0.431 0.000 1.176 171 A CA 0.856 52.714 52.037 -0.298 0.000 0.628 171 A CB -0.270 18.499 19.000 -0.385 0.000 0.816 171 A HN 0.574 nan 8.150 nan 0.000 0.444 172 Y N 0.044 120.376 120.300 0.053 0.000 2.511 172 Y HA 0.279 4.829 4.550 0.000 0.000 0.356 172 Y C -2.596 173.367 175.900 0.105 0.000 1.002 172 Y CA -2.596 55.570 58.100 0.110 0.000 1.127 172 Y CB 0.806 39.362 38.460 0.160 0.000 1.137 172 Y HN 0.151 nan 8.280 nan 0.000 0.652 173 P HA 0.071 nan 4.420 nan 0.000 0.267 173 P C 1.058 178.430 177.300 0.121 0.000 1.205 173 P CA 1.290 64.460 63.100 0.117 0.000 0.765 173 P CB 1.224 32.964 31.700 0.068 0.000 0.828 174 G N 2.996 111.855 108.800 0.099 0.000 2.184 174 G HA2 -0.305 3.655 3.960 0.000 0.000 0.264 174 G HA3 -0.305 3.655 3.960 0.000 0.000 0.264 174 G C 0.721 175.669 174.900 0.082 0.000 0.975 174 G CA 0.253 45.397 45.100 0.073 0.000 0.642 174 G HN 0.586 nan 8.290 nan 0.000 0.536 175 Q N -0.901 118.987 119.800 0.146 0.000 2.245 175 Q HA 0.333 4.673 4.340 0.000 0.000 0.236 175 Q C 0.480 176.619 176.000 0.231 0.000 0.842 175 Q CA -0.125 55.773 55.803 0.159 0.000 0.945 175 Q CB 1.016 29.897 28.738 0.240 0.000 1.122 175 Q HN 0.498 nan 8.270 nan 0.000 0.506 176 I N 2.782 123.479 120.570 0.210 0.000 2.304 176 I HA 0.143 4.313 4.170 0.000 0.000 0.291 176 I C 0.875 177.069 176.117 0.127 0.000 1.018 176 I CA 0.062 61.474 61.300 0.187 0.000 1.260 176 I CB 0.682 38.778 38.000 0.161 0.000 1.390 176 I HN 0.039 nan 8.210 nan 0.000 0.475 177 T N 1.614 116.241 114.554 0.122 0.000 2.862 177 T HA 0.198 4.548 4.350 0.000 0.000 0.276 177 T C 1.328 176.080 174.700 0.085 0.000 0.974 177 T CA -0.156 61.994 62.100 0.084 0.000 0.966 177 T CB 1.159 70.067 68.868 0.067 0.000 1.072 177 T HN 0.590 nan 8.240 nan 0.000 0.538 178 S N 0.258 115.993 115.700 0.058 0.000 2.500 178 S HA -0.080 4.390 4.470 0.000 0.000 0.239 178 S C 1.035 175.674 174.600 0.065 0.000 0.989 178 S CA 0.339 58.570 58.200 0.051 0.000 0.951 178 S CB -0.668 62.542 63.200 0.016 0.000 0.759 178 S HN 0.714 nan 8.310 nan 0.000 0.523 179 N N 0.904 119.657 118.700 0.090 0.000 2.276 179 N HA 0.373 5.113 4.740 0.000 0.000 0.212 179 N C -0.463 175.172 175.510 0.208 0.000 1.127 179 N CA 0.236 53.375 53.050 0.149 0.000 0.834 179 N CB 0.262 38.857 38.487 0.179 0.000 1.014 179 N HN 0.537 nan 8.380 nan 0.000 0.491 180 M N 0.224 119.934 119.600 0.183 0.000 2.572 180 M HA 0.482 4.963 4.480 0.000 0.000 0.299 180 M C -1.166 175.270 176.300 0.226 0.000 1.205 180 M CA -1.030 54.360 55.300 0.149 0.000 0.876 180 M CB 2.533 35.194 32.600 0.102 0.000 1.728 180 M HN -0.036 nan 8.290 nan 0.000 0.458 181 F N -1.104 118.886 119.950 0.066 0.000 2.643 181 F HA 0.861 5.388 4.527 0.000 0.000 0.314 181 F C -1.477 174.365 175.800 0.069 0.000 1.096 181 F CA -1.205 56.831 58.000 0.060 0.000 0.953 181 F CB 0.877 39.914 39.000 0.062 0.000 1.345 181 F HN 0.489 nan 8.300 nan 0.000 0.468 182 C N 2.010 121.445 119.300 0.226 0.000 2.366 182 C HA 0.929 5.389 4.460 0.000 0.000 0.345 182 C C 0.011 175.185 174.990 0.307 0.000 1.209 182 C CA -0.170 58.940 59.018 0.153 0.000 2.050 182 C CB 0.584 28.391 27.740 0.112 0.000 2.359 182 C HN 1.037 nan 8.230 nan 0.000 0.527 183 A N 2.300 125.291 122.820 0.284 0.000 2.530 183 A HA 0.653 4.974 4.320 0.000 0.000 0.279 183 A C -1.545 176.097 177.584 0.096 0.000 1.109 183 A CA -0.336 51.792 52.037 0.151 0.000 0.763 183 A CB 0.328 19.348 19.000 0.033 0.000 1.257 183 A HN 0.796 nan 8.150 nan 0.000 0.424 184 Y N 2.820 123.152 120.300 0.055 0.000 2.353 184 Y HA 0.356 4.906 4.550 0.000 0.000 0.340 184 Y C 1.145 177.060 175.900 0.026 0.000 0.972 184 Y CA -0.497 57.625 58.100 0.036 0.000 1.157 184 Y CB 1.466 39.945 38.460 0.032 0.000 1.157 184 Y HN 0.637 nan 8.280 nan 0.000 0.495 185 L N 2.365 123.661 121.223 0.121 0.000 2.376 185 L HA -0.098 4.242 4.340 0.000 0.000 0.219 185 L C 2.111 179.024 176.870 0.071 0.000 1.133 185 L CA 0.693 55.574 54.840 0.068 0.000 0.816 185 L CB -0.082 41.995 42.059 0.029 0.000 0.933 185 L HN 0.707 nan 8.230 nan 0.000 0.449 186 E N 1.229 121.491 120.200 0.102 0.000 2.482 186 E HA 0.015 4.365 4.350 0.000 0.000 0.196 186 E C 0.741 177.372 176.600 0.052 0.000 1.047 186 E CA 0.759 57.198 56.400 0.066 0.000 0.869 186 E CB 0.069 29.806 29.700 0.062 0.000 0.836 186 E HN 0.264 nan 8.360 nan 0.000 0.520 187 G N 1.741 110.585 108.800 0.072 0.000 3.292 187 G HA2 -0.189 3.771 3.960 0.000 0.000 0.636 187 G HA3 -0.189 3.771 3.960 0.000 0.000 0.636 187 G C -0.711 174.205 174.900 0.027 0.000 1.069 187 G CA -0.135 44.995 45.100 0.051 0.000 0.890 187 G HN 0.203 nan 8.290 nan 0.000 0.427 188 K N 0.402 120.802 120.400 0.001 0.000 5.562 188 K HA 0.010 4.330 4.320 0.000 0.000 0.886 188 K C -0.762 175.931 176.600 0.156 0.000 2.047 188 K CA 1.052 57.347 56.287 0.014 0.000 1.538 188 K CB -0.392 31.984 32.500 -0.207 0.000 2.666 188 K HN 1.004 nan 8.250 nan 0.000 0.211 189 D N 0.159 120.633 120.400 0.123 0.000 2.710 189 D HA 0.289 4.929 4.640 0.000 0.000 0.276 189 D C -0.845 175.525 176.300 0.115 0.000 1.267 189 D CA 0.170 54.257 54.000 0.146 0.000 0.772 189 D CB 1.460 42.330 40.800 0.115 0.000 1.299 189 D HN 0.310 nan 8.370 nan 0.000 0.421 190 S N -0.378 115.409 115.700 0.146 0.000 2.655 190 S HA 0.739 5.210 4.470 0.000 0.000 0.265 190 S C 0.117 174.766 174.600 0.082 0.000 1.240 190 S CA -0.404 57.868 58.200 0.120 0.000 0.986 190 S CB 1.379 64.692 63.200 0.189 0.000 0.985 190 S HN 0.677 nan 8.310 nan 0.000 0.562 191 c N -0.322 118.329 118.600 0.086 0.000 3.314 191 c HA 0.529 5.099 4.570 0.000 0.000 0.344 191 c C -1.266 172.906 174.090 0.136 0.000 1.461 191 c CA -0.512 55.867 56.329 0.084 0.000 1.249 191 c CB 0.961 43.498 42.510 0.046 0.000 1.632 191 c HN 1.029 nan 8.230 nan 0.000 0.452 192 Q N 0.679 120.572 119.800 0.156 0.000 2.304 192 Q HA 0.403 4.743 4.340 0.000 0.000 0.301 192 Q C 1.066 177.266 176.000 0.333 0.000 1.063 192 Q CA 2.250 58.192 55.803 0.232 0.000 0.947 192 Q CB 0.135 29.017 28.738 0.239 0.000 1.201 192 Q HN 1.550 nan 8.270 nan 0.000 0.389 193 G N 2.369 111.378 108.800 0.348 0.000 2.241 193 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 193 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 193 G C 0.501 175.649 174.900 0.413 0.000 0.998 193 G CA 0.230 45.588 45.100 0.431 0.000 0.621 193 G HN 0.644 nan 8.290 nan 0.000 0.519 194 D N 0.898 121.471 120.400 0.288 0.000 2.346 194 D HA 0.202 4.842 4.640 0.000 0.000 0.206 194 D C 1.388 177.800 176.300 0.187 0.000 1.001 194 D CA 0.669 54.804 54.000 0.226 0.000 0.871 194 D CB 0.112 41.010 40.800 0.163 0.000 0.943 194 D HN 0.355 nan 8.370 nan 0.000 0.518 195 S N -0.510 115.301 115.700 0.186 0.000 2.558 195 S HA 0.281 4.751 4.470 0.000 0.000 0.291 195 S C 1.565 176.190 174.600 0.042 0.000 1.306 195 S CA 0.895 59.186 58.200 0.151 0.000 1.056 195 S CB 0.895 64.247 63.200 0.253 0.000 0.836 195 S HN 0.481 nan 8.310 nan 0.000 0.504 196 G N 2.095 110.904 108.800 0.016 0.000 2.253 196 G HA2 -0.202 3.759 3.960 0.000 0.000 0.251 196 G HA3 -0.202 3.759 3.960 0.000 0.000 0.251 196 G C 0.452 175.387 174.900 0.059 0.000 0.998 196 G CA 0.062 45.156 45.100 -0.010 0.000 0.621 196 G HN 1.121 nan 8.290 nan 0.000 0.524 197 G N 0.763 109.624 108.800 0.101 0.000 2.621 197 G HA2 0.628 4.588 3.960 0.000 0.000 0.271 197 G HA3 0.628 4.588 3.960 0.000 0.000 0.271 197 G C -2.065 172.918 174.900 0.138 0.000 1.236 197 G CA -0.330 44.844 45.100 0.124 0.000 0.958 197 G HN 0.346 nan 8.290 nan 0.000 0.512 198 P HA 0.331 nan 4.420 nan 0.000 0.282 198 P C -0.827 176.537 177.300 0.106 0.000 1.249 198 P CA -0.398 62.795 63.100 0.157 0.000 0.806 198 P CB 1.853 33.726 31.700 0.289 0.000 0.984 199 V N 3.367 123.323 119.914 0.069 0.000 2.349 199 V HA 0.229 4.349 4.120 0.000 0.000 0.284 199 V C 0.177 176.282 176.094 0.019 0.000 1.014 199 V CA -0.638 61.663 62.300 0.002 0.000 0.826 199 V CB 1.760 33.541 31.823 -0.070 0.000 1.009 199 V HN 0.262 nan 8.190 nan 0.000 0.431 200 V N 4.026 123.946 119.914 0.009 0.000 2.459 200 V HA 0.508 4.629 4.120 0.000 0.000 0.295 200 V C -0.283 175.797 176.094 -0.023 0.000 1.029 200 V CA -0.313 61.966 62.300 -0.034 0.000 0.874 200 V CB 1.807 33.589 31.823 -0.069 0.000 0.985 200 V HN 0.978 nan 8.190 nan 0.000 0.438 201 C N 2.659 121.933 119.300 -0.045 0.000 2.397 201 C HA 0.502 4.962 4.460 0.000 0.000 0.325 201 C C 0.855 175.819 174.990 -0.044 0.000 1.201 201 C CA -0.850 58.141 59.018 -0.044 0.000 1.377 201 C CB 0.494 28.191 27.740 -0.072 0.000 2.038 201 C HN 1.018 nan 8.230 nan 0.000 0.457 202 S N 1.394 117.077 115.700 -0.028 0.000 3.549 202 S HA -0.123 4.347 4.470 0.000 0.000 0.366 202 S C 1.252 175.834 174.600 -0.030 0.000 1.012 202 S CA 1.657 59.843 58.200 -0.024 0.000 1.141 202 S CB -1.486 61.697 63.200 -0.029 0.000 0.910 202 S HN 2.432 nan 8.310 nan 0.000 0.471 203 G N -0.932 107.847 108.800 -0.035 0.000 2.159 203 G HA2 -0.314 3.646 3.960 0.000 0.000 0.256 203 G HA3 -0.314 3.646 3.960 0.000 0.000 0.256 203 G C 0.007 174.854 174.900 -0.087 0.000 0.977 203 G CA 0.828 45.896 45.100 -0.052 0.000 0.652 203 G HN 0.582 nan 8.290 nan 0.000 0.531 210 Q N 1.951 121.771 119.800 0.032 0.000 2.376 210 Q HA 0.471 4.811 4.340 0.000 0.000 0.206 210 Q C 0.648 176.802 176.000 0.257 0.000 0.921 210 Q CA 0.870 56.712 55.803 0.065 0.000 0.911 210 Q CB 1.513 30.212 28.738 -0.065 0.000 1.032 210 Q HN 0.746 nan 8.270 nan 0.000 0.510 211 G N 0.113 109.082 108.800 0.281 0.000 2.672 211 G HA2 0.669 4.629 3.960 0.000 0.000 0.292 211 G HA3 0.669 4.629 3.960 0.000 0.000 0.292 211 G C -1.310 173.712 174.900 0.203 0.000 1.375 211 G CA -0.596 44.719 45.100 0.358 0.000 0.890 211 G HN 0.019 nan 8.290 nan 0.000 0.476 212 I N 0.702 121.389 120.570 0.195 0.000 2.466 212 I HA 0.256 4.426 4.170 0.000 0.000 0.289 212 I C 0.028 176.280 176.117 0.225 0.000 1.026 212 I CA -1.085 60.315 61.300 0.167 0.000 1.078 212 I CB 2.343 40.402 38.000 0.099 0.000 1.249 212 I HN 0.136 nan 8.210 nan 0.000 0.429 213 V N 5.038 125.106 119.914 0.257 0.000 2.509 213 V HA -0.041 4.079 4.120 0.000 0.000 0.297 213 V C 0.845 176.990 176.094 0.085 0.000 1.014 213 V CA 0.804 63.227 62.300 0.205 0.000 1.127 213 V CB 0.680 32.632 31.823 0.215 0.000 0.925 213 V HN 0.990 nan 8.190 nan 0.000 0.480 214 S N 5.015 120.670 115.700 -0.076 0.000 3.334 214 S HA 0.361 4.831 4.470 0.000 0.000 0.224 214 S C -0.056 174.648 174.600 0.173 0.000 0.959 214 S CA 0.059 58.335 58.200 0.126 0.000 0.815 214 S CB 0.568 63.831 63.200 0.104 0.000 0.861 214 S HN 0.890 nan 8.310 nan 0.000 0.596 215 W N -0.070 121.072 121.300 -0.263 0.000 2.959 215 W HA 0.625 5.286 4.660 0.000 0.000 0.358 215 W C -0.578 175.764 176.519 -0.296 0.000 1.228 215 W CA -0.495 56.701 57.345 -0.248 0.000 1.183 215 W CB 0.342 29.653 29.460 -0.249 0.000 1.467 215 W HN 0.595 nan 8.180 nan 0.000 0.578 216 G N 0.367 109.217 108.800 0.084 0.000 2.451 216 G HA2 0.456 4.416 3.960 0.000 0.000 0.292 216 G HA3 0.456 4.416 3.960 0.000 0.000 0.292 216 G C -1.863 173.186 174.900 0.249 0.000 1.427 216 G CA -0.653 44.404 45.100 -0.071 0.000 0.792 216 G HN 0.522 nan 8.290 nan 0.000 0.498 220 c N 0.478 119.115 118.600 0.061 0.000 3.517 220 c HA 0.829 5.399 4.570 0.000 0.000 0.202 220 c C -0.579 173.540 174.090 0.049 0.000 1.370 220 c CA -0.924 55.438 56.329 0.056 0.000 1.308 220 c CB -0.686 41.853 42.510 0.048 0.000 1.840 220 c HN 0.711 nan 8.230 nan 0.000 0.525 221 Q N -0.421 119.408 119.800 0.048 0.000 2.938 221 Q HA 0.102 4.442 4.340 0.000 0.000 0.230 221 Q C -1.064 174.953 176.000 0.029 0.000 1.008 221 Q CA -0.340 55.484 55.803 0.035 0.000 0.925 221 Q CB 0.748 29.507 28.738 0.035 0.000 2.116 221 Q HN 0.329 nan 8.270 nan 0.000 0.515 222 K N 1.919 122.331 120.400 0.019 0.000 2.489 222 K HA 0.100 4.420 4.320 0.000 0.000 0.278 222 K C 0.688 177.282 176.600 -0.011 0.000 1.000 222 K CA 0.386 56.680 56.287 0.012 0.000 1.012 222 K CB -0.350 32.155 32.500 0.008 0.000 0.903 222 K HN 0.736 nan 8.250 nan 0.000 0.485 223 N N 0.530 119.219 118.700 -0.018 0.000 2.800 223 N HA -0.152 4.588 4.740 0.000 0.000 0.250 223 N C -0.831 174.596 175.510 -0.138 0.000 1.078 223 N CA 1.057 54.069 53.050 -0.064 0.000 0.804 223 N CB -0.465 37.983 38.487 -0.066 0.000 1.135 223 N HN 0.495 nan 8.380 nan 0.000 0.565 224 K N -0.032 120.316 120.400 -0.087 0.000 2.827 224 K HA 0.321 4.641 4.320 0.000 0.000 0.186 224 K C -2.409 174.224 176.600 0.054 0.000 1.093 224 K CA -1.110 55.110 56.287 -0.112 0.000 0.993 224 K CB 2.240 34.726 32.500 -0.023 0.000 1.199 224 K HN 0.108 nan 8.250 nan 0.000 0.598 225 P HA 0.108 nan 4.420 nan 0.000 0.275 225 P C 0.427 177.776 177.300 0.081 0.000 1.266 225 P CA -0.222 62.941 63.100 0.104 0.000 0.793 225 P CB 0.822 32.574 31.700 0.086 0.000 1.074 226 G N -0.552 108.261 108.800 0.022 0.000 2.527 226 G HA2 0.420 4.380 3.960 0.000 0.000 0.248 226 G HA3 0.420 4.380 3.960 0.000 0.000 0.248 226 G C -0.639 173.915 174.900 -0.576 0.000 1.231 226 G CA -0.350 44.583 45.100 -0.278 0.000 0.838 226 G HN 0.337 nan 8.290 nan 0.000 0.570 227 V N 1.596 120.821 119.914 -1.147 0.000 2.495 227 V HA 0.489 4.609 4.120 0.000 0.000 0.298 227 V C -1.080 174.216 176.094 -1.329 0.000 1.031 227 V CA -0.699 60.861 62.300 -1.234 0.000 0.871 227 V CB 1.098 31.771 31.823 -1.916 0.000 0.988 227 V HN 0.641 nan 8.190 nan 0.000 0.432 228 Y N 0.682 120.571 120.300 -0.685 0.000 2.462 228 Y HA 0.506 5.056 4.550 0.000 0.000 0.346 228 Y C 0.739 176.367 175.900 -0.454 0.000 0.976 228 Y CA -0.849 56.865 58.100 -0.644 0.000 1.044 228 Y CB 1.990 39.791 38.460 -1.099 0.000 1.230 228 Y HN 0.560 nan 8.280 nan 0.000 0.455 229 T N 2.730 117.267 114.554 -0.029 0.000 2.916 229 T HA 0.066 4.416 4.350 0.000 0.000 0.303 229 T C 0.032 174.888 174.700 0.260 0.000 1.025 229 T CA -0.468 61.695 62.100 0.106 0.000 1.142 229 T CB 0.241 69.150 68.868 0.070 0.000 0.947 229 T HN 0.395 nan 8.240 nan 0.000 0.544 230 K N 3.652 124.285 120.400 0.389 0.000 2.183 230 K HA 0.240 4.560 4.320 0.000 0.000 0.272 230 K C 0.955 177.802 176.600 0.412 0.000 1.113 230 K CA -0.327 56.253 56.287 0.489 0.000 0.949 230 K CB -0.053 32.680 32.500 0.388 0.000 1.365 230 K HN 0.380 nan 8.250 nan 0.000 0.420 231 V N 3.279 123.413 119.914 0.367 0.000 2.490 231 V HA -0.325 3.796 4.120 0.000 0.000 0.250 231 V C 2.325 178.577 176.094 0.264 0.000 1.061 231 V CA 1.818 64.323 62.300 0.342 0.000 1.064 231 V CB -0.876 31.083 31.823 0.227 0.000 0.670 231 V HN 1.004 nan 8.190 nan 0.000 0.461 232 c N 0.538 119.227 118.600 0.147 0.000 2.409 232 c HA -0.115 4.455 4.570 0.000 0.000 0.284 232 c C 2.290 176.391 174.090 0.018 0.000 1.354 232 c CA 0.751 57.119 56.329 0.065 0.000 1.787 232 c CB -1.685 40.833 42.510 0.012 0.000 1.900 232 c HN 0.573 nan 8.230 nan 0.000 0.520 233 N N 0.142 118.813 118.700 -0.049 0.000 2.512 233 N HA 0.018 4.758 4.740 0.000 0.000 0.183 233 N C 0.760 176.015 175.510 -0.425 0.000 1.073 233 N CA 1.076 53.955 53.050 -0.286 0.000 0.911 233 N CB -0.398 37.799 38.487 -0.483 0.000 0.964 233 N HN 0.772 nan 8.380 nan 0.000 0.447 234 Y N -1.173 119.194 120.300 0.112 0.000 2.481 234 Y HA 0.268 4.818 4.550 0.000 0.000 0.247 234 Y C 1.786 177.824 175.900 0.231 0.000 1.151 234 Y CA -0.297 57.923 58.100 0.200 0.000 1.238 234 Y CB 0.193 38.780 38.460 0.212 0.000 1.179 234 Y HN -0.204 nan 8.280 nan 0.000 0.524 235 V N -0.731 119.313 119.914 0.216 0.000 2.295 235 V HA -0.305 3.815 4.120 0.000 0.000 0.246 235 V C 2.452 178.620 176.094 0.123 0.000 1.049 235 V CA 2.393 64.782 62.300 0.149 0.000 1.024 235 V CB -0.647 31.224 31.823 0.080 0.000 0.648 235 V HN 0.465 nan 8.190 nan 0.000 0.447 236 S N -1.505 114.266 115.700 0.118 0.000 2.382 236 S HA -0.265 4.205 4.470 0.000 0.000 0.228 236 S C 1.665 176.339 174.600 0.123 0.000 1.027 236 S CA 1.838 60.091 58.200 0.088 0.000 0.991 236 S CB -0.481 62.764 63.200 0.075 0.000 0.823 236 S HN 0.730 nan 8.310 nan 0.000 0.469 237 W N 1.791 123.128 121.300 0.063 0.000 2.358 237 W HA -0.014 4.646 4.660 0.000 0.000 0.303 237 W C 1.692 178.223 176.519 0.020 0.000 1.208 237 W CA 1.369 58.760 57.345 0.076 0.000 1.274 237 W CB -0.412 29.181 29.460 0.221 0.000 1.138 237 W HN 0.299 nan 8.180 nan 0.000 0.515 238 I N 0.812 121.434 120.570 0.087 0.000 2.142 238 I HA -0.351 3.820 4.170 0.000 0.000 0.240 238 I C 2.429 178.340 176.117 -0.343 0.000 1.078 238 I CA 1.769 62.949 61.300 -0.199 0.000 1.343 238 I CB -0.655 37.362 38.000 0.029 0.000 1.046 238 I HN -0.085 nan 8.210 nan 0.000 0.405 239 K N 0.373 120.658 120.400 -0.192 0.000 2.057 239 K HA -0.217 4.103 4.320 0.000 0.000 0.207 239 K C 2.187 178.634 176.600 -0.256 0.000 1.049 239 K CA 1.445 57.609 56.287 -0.206 0.000 0.931 239 K CB -0.181 32.255 32.500 -0.107 0.000 0.714 239 K HN 0.405 nan 8.250 nan 0.000 0.440 240 Q N -0.214 119.442 119.800 -0.240 0.000 2.119 240 Q HA -0.102 4.238 4.340 0.000 0.000 0.201 240 Q C 2.014 177.814 176.000 -0.334 0.000 0.972 240 Q CA 1.578 57.244 55.803 -0.229 0.000 0.847 240 Q CB -0.004 28.639 28.738 -0.157 0.000 0.903 240 Q HN 0.298 nan 8.270 nan 0.000 0.433 241 T N 1.167 115.392 114.554 -0.548 0.000 2.812 241 T HA -0.051 4.299 4.350 0.000 0.000 0.264 241 T C 1.886 176.250 174.700 -0.560 0.000 1.042 241 T CA 0.766 62.496 62.100 -0.617 0.000 1.140 241 T CB -0.111 68.135 68.868 -1.036 0.000 0.870 241 T HN 0.182 nan 8.240 nan 0.000 0.445 242 I N 1.466 121.593 120.570 -0.740 0.000 2.226 242 I HA -0.189 3.981 4.170 0.000 0.000 0.245 242 I C 2.892 178.791 176.117 -0.363 0.000 1.100 242 I CA 1.120 61.892 61.300 -0.881 0.000 1.374 242 I CB -0.437 36.950 38.000 -1.020 0.000 1.057 242 I HN 0.193 nan 8.210 nan 0.000 0.413 243 A N 0.442 123.099 122.820 -0.272 0.000 1.972 243 A HA -0.182 4.138 4.320 0.000 0.000 0.219 243 A C 2.327 179.861 177.584 -0.083 0.000 1.169 243 A CA 2.011 53.966 52.037 -0.137 0.000 0.635 243 A CB -0.573 18.354 19.000 -0.122 0.000 0.810 243 A HN 0.537 nan 8.150 nan 0.000 0.446 244 S N -1.236 114.402 115.700 -0.104 0.000 2.556 244 S HA 0.179 4.649 4.470 0.000 0.000 0.216 244 S C 0.539 175.138 174.600 -0.002 0.000 0.970 244 S CA -0.507 57.661 58.200 -0.053 0.000 0.912 244 S CB -0.078 63.078 63.200 -0.074 0.000 0.790 244 S HN 0.496 nan 8.310 nan 0.000 0.504 245 N N 0.000 118.726 118.700 0.044 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.150 53.050 0.167 0.000 0.885 245 N CB 0.000 38.660 38.487 0.289 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667