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 1y3y_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 -0.021 0.000 1.063 16 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 16 I CB 0.000 37.966 38.000 -0.056 0.000 1.214 17 V N 4.207 124.122 119.914 0.001 0.000 2.439 17 V HA 0.678 4.798 4.120 0.001 0.000 0.282 17 V C 1.161 177.260 176.094 0.009 0.000 1.039 17 V CA 0.561 62.860 62.300 -0.002 0.000 0.913 17 V CB 1.156 32.983 31.823 0.006 0.000 0.983 17 V HN 1.150 nan 8.190 nan 0.000 0.460 18 G N 3.451 112.251 108.800 0.001 0.000 2.143 18 G HA2 -0.139 3.821 3.960 0.001 0.000 0.248 18 G HA3 -0.139 3.821 3.960 0.001 0.000 0.248 18 G C 0.450 175.368 174.900 0.029 0.000 0.991 18 G CA 0.120 45.222 45.100 0.002 0.000 0.689 18 G HN 1.300 nan 8.290 nan 0.000 0.522 19 G N -0.809 108.007 108.800 0.026 0.000 2.583 19 G HA2 0.862 4.823 3.960 0.001 0.000 0.280 19 G HA3 0.862 4.823 3.960 0.001 0.000 0.280 19 G C -0.322 174.637 174.900 0.099 0.000 1.376 19 G CA -0.477 44.645 45.100 0.037 0.000 1.043 19 G HN 1.240 nan 8.290 nan 0.000 0.538 20 Y N -3.198 117.087 120.300 -0.025 0.000 2.605 20 Y HA 0.675 5.225 4.550 0.001 0.000 0.343 20 Y C 0.006 175.883 175.900 -0.039 0.000 1.036 20 Y CA -1.334 56.749 58.100 -0.027 0.000 1.065 20 Y CB 0.696 39.143 38.460 -0.022 0.000 1.288 20 Y HN 0.402 nan 8.280 nan 0.000 0.481 21 T N 1.675 116.275 114.554 0.077 0.000 2.784 21 T HA 0.027 4.377 4.350 0.001 0.000 0.291 21 T C 0.864 175.578 174.700 0.024 0.000 0.942 21 T CA -0.187 61.910 62.100 -0.004 0.000 1.161 21 T CB 0.076 68.970 68.868 0.044 0.000 0.885 21 T HN 0.908 nan 8.240 nan 0.000 0.534 22 c N 2.807 121.320 118.600 -0.145 0.000 2.413 22 c HA 0.298 4.868 4.570 0.001 0.000 0.276 22 c C 1.730 175.840 174.090 0.032 0.000 1.236 22 c CA 0.532 56.804 56.329 -0.095 0.000 1.735 22 c CB -1.677 40.717 42.510 -0.194 0.000 2.031 22 c HN 1.261 nan 8.230 nan 0.000 0.474 23 G N -0.852 107.949 108.800 0.003 0.000 2.742 23 G HA2 0.422 4.383 3.960 0.001 0.000 0.686 23 G HA3 0.422 4.383 3.960 0.001 0.000 0.686 23 G C -0.542 174.355 174.900 -0.005 0.000 1.220 23 G CA -0.483 44.627 45.100 0.016 0.000 0.783 23 G HN 1.018 nan 8.290 nan 0.000 0.646 24 A N 1.291 124.117 122.820 0.011 0.000 2.524 24 A HA 0.559 4.880 4.320 0.001 0.000 0.250 24 A C 1.331 178.915 177.584 0.001 0.000 1.078 24 A CA 1.101 53.148 52.037 0.016 0.000 0.761 24 A CB -0.490 18.528 19.000 0.029 0.000 1.012 24 A HN 2.161 nan 8.150 nan 0.000 0.500 25 N N 0.440 119.136 118.700 -0.007 0.000 2.708 25 N HA -0.231 4.510 4.740 0.001 0.000 0.249 25 N C 0.743 176.227 175.510 -0.043 0.000 1.097 25 N CA 1.174 54.211 53.050 -0.022 0.000 0.710 25 N CB -1.517 36.971 38.487 0.002 0.000 1.032 25 N HN 0.944 nan 8.380 nan 0.000 0.551 26 T N -4.417 110.102 114.554 -0.058 0.000 3.113 26 T HA 0.191 4.542 4.350 0.001 0.000 0.256 26 T C 0.561 175.193 174.700 -0.114 0.000 1.131 26 T CA 0.358 62.426 62.100 -0.053 0.000 1.074 26 T CB 0.459 69.314 68.868 -0.022 0.000 0.944 26 T HN 0.063 nan 8.240 nan 0.000 0.516 27 V N 3.336 123.120 119.914 -0.217 0.000 2.320 27 V HA 0.312 4.433 4.120 0.001 0.000 0.257 27 V C -1.849 173.927 176.094 -0.529 0.000 0.996 27 V CA -1.558 60.457 62.300 -0.475 0.000 0.928 27 V CB 1.222 32.739 31.823 -0.510 0.000 1.169 27 V HN 0.164 nan 8.190 nan 0.000 0.475 28 P HA -0.067 nan 4.420 nan 0.000 0.233 28 P C 0.950 178.200 177.300 -0.083 0.000 1.167 28 P CA 0.772 63.785 63.100 -0.145 0.000 0.770 28 P CB 0.033 31.721 31.700 -0.019 0.000 0.837 29 Y N -1.398 118.924 120.300 0.036 0.000 2.490 29 Y HA 0.368 4.918 4.550 0.001 0.000 0.281 29 Y C 1.087 177.022 175.900 0.058 0.000 1.174 29 Y CA -1.135 56.993 58.100 0.047 0.000 1.295 29 Y CB -1.329 37.154 38.460 0.038 0.000 1.062 29 Y HN -0.155 nan 8.280 nan 0.000 0.522 30 Q N 2.830 122.541 119.800 -0.148 0.000 2.297 30 Q HA 0.400 4.740 4.340 0.001 0.000 0.267 30 Q C -0.404 175.684 176.000 0.147 0.000 1.006 30 Q CA -0.397 55.392 55.803 -0.022 0.000 0.896 30 Q CB 1.076 29.688 28.738 -0.210 0.000 1.186 30 Q HN 0.363 nan 8.270 nan 0.000 0.392 31 V N 1.087 121.129 119.914 0.213 0.000 3.019 31 V HA 0.879 4.999 4.120 0.001 0.000 0.317 31 V C -0.631 175.660 176.094 0.328 0.000 1.094 31 V CA -0.527 61.913 62.300 0.233 0.000 1.000 31 V CB 1.970 33.873 31.823 0.132 0.000 1.060 31 V HN 0.781 nan 8.190 nan 0.000 0.443 32 S N 2.887 118.697 115.700 0.183 0.000 2.473 32 S HA 0.714 5.185 4.470 0.001 0.000 0.307 32 S C -0.766 173.760 174.600 -0.124 0.000 1.094 32 S CA -0.753 57.486 58.200 0.065 0.000 1.070 32 S CB 0.794 63.841 63.200 -0.254 0.000 1.019 32 S HN 0.829 nan 8.310 nan 0.000 0.480 33 L N 4.850 125.870 121.223 -0.339 0.000 2.289 33 L HA 0.565 4.906 4.340 0.001 0.000 0.285 33 L C 0.608 177.152 176.870 -0.544 0.000 1.049 33 L CA -0.714 53.823 54.840 -0.506 0.000 0.804 33 L CB 1.102 42.674 42.059 -0.811 0.000 1.195 33 L HN 0.717 nan 8.230 nan 0.000 0.428 38 G N 0.566 109.122 108.800 -0.407 0.000 2.218 38 G HA2 -0.078 3.882 3.960 0.001 0.000 0.216 38 G HA3 -0.078 3.882 3.960 0.001 0.000 0.216 38 G C -0.230 174.639 174.900 -0.052 0.000 0.994 38 G CA 0.547 45.529 45.100 -0.197 0.000 0.637 38 G HN 1.855 nan 8.290 nan 0.000 0.505 39 Y N -2.005 118.271 120.300 -0.041 0.000 2.641 39 Y HA 0.710 5.261 4.550 0.001 0.000 0.333 39 Y C -0.366 175.558 175.900 0.040 0.000 1.174 39 Y CA -1.343 56.743 58.100 -0.024 0.000 1.057 39 Y CB 0.160 38.602 38.460 -0.030 0.000 1.322 39 Y HN 0.439 nan 8.280 nan 0.000 0.457 40 H N 2.474 121.575 119.070 0.052 0.000 2.886 40 H HA 0.294 4.851 4.556 0.001 0.000 0.329 40 H C -0.108 175.348 175.328 0.214 0.000 1.044 40 H CA 0.613 56.644 56.048 -0.029 0.000 1.456 40 H CB 0.570 30.227 29.762 -0.175 0.000 1.464 40 H HN 0.697 nan 8.280 nan 0.000 0.573 41 F N 0.817 120.436 119.950 -0.551 0.000 2.925 41 F HA 0.429 4.956 4.527 0.001 0.000 0.359 41 F C -0.676 174.895 175.800 -0.382 0.000 1.038 41 F CA -0.679 57.143 58.000 -0.297 0.000 1.130 41 F CB 0.087 39.064 39.000 -0.039 0.000 1.093 41 F HN 0.474 nan 8.300 nan 0.000 0.561 42 c N 0.958 118.839 118.600 -1.198 0.000 3.239 42 c HA 0.752 5.322 4.570 0.001 0.000 0.329 42 c C 0.737 174.594 174.090 -0.388 0.000 1.252 42 c CA -0.581 55.373 56.329 -0.626 0.000 1.323 42 c CB 1.097 43.260 42.510 -0.578 0.000 1.663 42 c HN 0.703 nan 8.230 nan 0.000 0.487 43 G N 0.330 109.121 108.800 -0.014 0.000 2.557 43 G HA2 0.756 4.716 3.960 0.001 0.000 0.292 43 G HA3 0.756 4.716 3.960 0.001 0.000 0.292 43 G C -0.103 174.817 174.900 0.033 0.000 1.237 43 G CA 0.335 45.522 45.100 0.144 0.000 0.978 43 G HN 1.469 nan 8.290 nan 0.000 0.498 44 G N -2.024 106.834 108.800 0.097 0.000 2.506 44 G HA2 0.511 4.471 3.960 0.001 0.000 0.292 44 G HA3 0.511 4.471 3.960 0.001 0.000 0.292 44 G C -1.374 173.611 174.900 0.142 0.000 1.425 44 G CA -0.313 44.837 45.100 0.084 0.000 0.788 44 G HN 0.871 nan 8.290 nan 0.000 0.490 45 S N -0.649 115.137 115.700 0.144 0.000 2.532 45 S HA 0.545 5.015 4.470 0.001 0.000 0.299 45 S C -0.784 173.914 174.600 0.162 0.000 1.105 45 S CA -0.502 57.811 58.200 0.188 0.000 1.018 45 S CB 1.720 65.009 63.200 0.148 0.000 1.021 45 S HN 0.748 nan 8.310 nan 0.000 0.483 46 L N 4.676 126.011 121.223 0.186 0.000 2.313 46 L HA 0.448 4.788 4.340 0.001 0.000 0.282 46 L C 0.565 177.517 176.870 0.136 0.000 1.092 46 L CA 0.253 55.187 54.840 0.156 0.000 0.831 46 L CB 0.219 42.368 42.059 0.150 0.000 1.159 46 L HN 0.817 nan 8.230 nan 0.000 0.442 47 I N 0.986 121.636 120.570 0.133 0.000 4.035 47 I HA 0.441 4.611 4.170 0.001 0.000 0.321 47 I C 0.001 176.176 176.117 0.098 0.000 1.289 47 I CA -0.149 61.208 61.300 0.095 0.000 1.236 47 I CB 0.017 38.061 38.000 0.073 0.000 1.076 47 I HN 0.679 nan 8.210 nan 0.000 0.418 48 N N -0.212 118.572 118.700 0.141 0.000 3.308 48 N HA 0.110 4.850 4.740 0.001 0.000 0.276 48 N C 0.451 176.040 175.510 0.133 0.000 1.533 48 N CA -0.086 53.042 53.050 0.130 0.000 0.878 48 N CB 0.537 39.107 38.487 0.139 0.000 1.566 48 N HN -0.098 nan 8.380 nan 0.000 0.546 49 S N -1.451 114.311 115.700 0.105 0.000 2.500 49 S HA -0.129 4.342 4.470 0.001 0.000 0.239 49 S C 0.610 175.237 174.600 0.045 0.000 0.989 49 S CA 1.154 59.396 58.200 0.069 0.000 0.951 49 S CB -0.531 62.699 63.200 0.049 0.000 0.759 49 S HN 0.624 nan 8.310 nan 0.000 0.523 50 Q N -1.305 118.539 119.800 0.074 0.000 2.189 50 Q HA 0.321 4.661 4.340 0.001 0.000 0.223 50 Q C -1.121 174.683 176.000 -0.326 0.000 0.828 50 Q CA -0.229 55.508 55.803 -0.110 0.000 0.967 50 Q CB 0.591 29.250 28.738 -0.132 0.000 1.139 50 Q HN 0.630 nan 8.270 nan 0.000 0.497 51 W N 0.285 121.589 121.300 0.007 0.000 2.998 51 W HA 0.566 5.227 4.660 0.000 0.000 0.335 51 W C -0.997 175.531 176.519 0.016 0.000 1.110 51 W CA -0.689 56.657 57.345 0.002 0.000 1.230 51 W CB 1.550 30.999 29.460 -0.018 0.000 1.405 51 W HN -0.350 nan 8.180 nan 0.000 0.493 52 V N 3.631 123.705 119.914 0.267 0.000 2.604 52 V HA 0.564 4.684 4.120 0.001 0.000 0.305 52 V C -0.806 175.404 176.094 0.193 0.000 1.043 52 V CA -1.145 61.263 62.300 0.180 0.000 0.888 52 V CB 1.757 33.642 31.823 0.102 0.000 0.995 52 V HN 0.332 nan 8.190 nan 0.000 0.429 53 V N 4.045 124.048 119.914 0.148 0.000 2.547 53 V HA 0.892 5.012 4.120 0.001 0.000 0.299 53 V C -0.056 176.094 176.094 0.092 0.000 1.040 53 V CA 0.487 62.864 62.300 0.129 0.000 0.913 53 V CB 1.970 33.861 31.823 0.113 0.000 0.992 53 V HN 1.057 nan 8.190 nan 0.000 0.449 54 S N 4.336 120.078 115.700 0.070 0.000 2.880 54 S HA 0.864 5.335 4.470 0.001 0.000 0.308 54 S C -0.519 174.066 174.600 -0.026 0.000 1.195 54 S CA -0.047 58.162 58.200 0.016 0.000 0.866 54 S CB 1.513 64.706 63.200 -0.013 0.000 1.254 54 S HN 1.607 nan 8.310 nan 0.000 0.571 55 A N 0.704 123.462 122.820 -0.102 0.000 2.327 55 A HA 0.731 5.051 4.320 0.001 0.000 0.283 55 A C 1.246 178.695 177.584 -0.225 0.000 1.127 55 A CA 0.176 52.105 52.037 -0.180 0.000 0.810 55 A CB 0.298 19.112 19.000 -0.310 0.000 1.066 55 A HN 1.404 nan 8.150 nan 0.000 0.492 56 A N 1.341 123.975 122.820 -0.311 0.000 1.940 56 A HA -0.189 4.131 4.320 0.001 0.000 0.219 56 A C 1.772 179.129 177.584 -0.379 0.000 1.176 56 A CA 1.854 53.592 52.037 -0.498 0.000 0.631 56 A CB -1.029 17.288 19.000 -1.138 0.000 0.814 56 A HN 1.105 nan 8.150 nan 0.000 0.446 57 H N -2.081 116.845 119.070 -0.240 0.000 2.561 57 H HA -0.022 4.535 4.556 0.001 0.000 0.278 57 H C 1.329 176.720 175.328 0.106 0.000 1.014 57 H CA 1.238 57.305 56.048 0.031 0.000 1.211 57 H CB -0.608 29.229 29.762 0.125 0.000 1.365 57 H HN 0.415 nan 8.280 nan 0.000 0.594 58 c N 0.843 119.356 118.600 -0.146 0.000 2.626 58 c HA 0.076 4.646 4.570 0.001 0.000 0.266 58 c C 0.980 175.186 174.090 0.193 0.000 1.317 58 c CA -0.651 55.703 56.329 0.042 0.000 1.716 58 c CB -2.136 40.330 42.510 -0.074 0.000 1.819 58 c HN 0.595 nan 8.230 nan 0.000 0.578 59 Y N 4.040 124.362 120.300 0.037 0.000 2.810 59 Y HA 0.207 4.757 4.550 0.001 0.000 0.332 59 Y C 0.500 176.418 175.900 0.030 0.000 1.243 59 Y CA 0.923 59.048 58.100 0.041 0.000 1.537 59 Y CB -0.010 38.462 38.460 0.020 0.000 1.265 59 Y HN 0.502 nan 8.280 nan 0.000 0.572 60 K N 2.639 122.483 120.400 -0.927 0.000 2.642 60 K HA 0.551 4.871 4.320 0.001 0.000 0.290 60 K C -1.540 174.602 176.600 -0.765 0.000 1.006 60 K CA -0.770 54.907 56.287 -1.017 0.000 0.869 60 K CB 0.682 32.816 32.500 -0.609 0.000 1.499 60 K HN 0.507 nan 8.250 nan 0.000 0.403 61 S N -0.384 115.001 115.700 -0.525 0.000 2.632 61 S HA 0.598 5.068 4.470 0.001 0.000 0.271 61 S C 0.839 175.314 174.600 -0.208 0.000 1.260 61 S CA -0.088 57.956 58.200 -0.260 0.000 1.010 61 S CB 0.908 64.026 63.200 -0.136 0.000 0.965 61 S HN 1.602 nan 8.310 nan 0.000 0.534 62 G N 0.548 109.270 108.800 -0.130 0.000 2.225 62 G HA2 -0.212 3.749 3.960 0.001 0.000 0.264 62 G HA3 -0.212 3.749 3.960 0.001 0.000 0.264 62 G C -0.196 174.632 174.900 -0.120 0.000 1.060 62 G CA -0.191 44.839 45.100 -0.117 0.000 0.833 62 G HN 0.724 nan 8.290 nan 0.000 0.498 63 I N 0.169 120.689 120.570 -0.083 0.000 2.428 63 I HA 0.304 4.474 4.170 0.001 0.000 0.289 63 I C 0.679 176.769 176.117 -0.044 0.000 1.019 63 I CA -0.219 61.066 61.300 -0.026 0.000 1.351 63 I CB 1.512 39.538 38.000 0.043 0.000 1.412 63 I HN 0.300 nan 8.210 nan 0.000 0.513 64 Q N 5.550 125.314 119.800 -0.061 0.000 2.316 64 Q HA 0.474 4.815 4.340 0.001 0.000 0.264 64 Q C -1.527 174.421 176.000 -0.087 0.000 0.987 64 Q CA -0.705 55.049 55.803 -0.082 0.000 0.852 64 Q CB 2.117 30.777 28.738 -0.129 0.000 1.287 64 Q HN 0.477 nan 8.270 nan 0.000 0.448 65 V N 4.782 124.665 119.914 -0.051 0.000 2.439 65 V HA 0.443 4.563 4.120 0.001 0.000 0.282 65 V C -0.253 175.844 176.094 0.005 0.000 1.039 65 V CA -0.403 61.876 62.300 -0.034 0.000 0.913 65 V CB 1.346 33.163 31.823 -0.010 0.000 0.983 65 V HN 0.742 nan 8.190 nan 0.000 0.460 66 R N 5.464 125.963 120.500 -0.001 0.000 2.337 66 R HA 0.653 4.994 4.340 0.001 0.000 0.319 66 R C -1.034 175.345 176.300 0.132 0.000 0.954 66 R CA -0.528 55.630 56.100 0.096 0.000 0.840 66 R CB 1.399 31.655 30.300 -0.074 0.000 1.164 66 R HN 0.580 nan 8.270 nan 0.000 0.472 70 E N 0.490 120.801 120.200 0.184 0.000 2.331 70 E HA 0.334 4.685 4.350 0.001 0.000 0.272 70 E C 0.152 176.938 176.600 0.310 0.000 1.036 70 E CA -0.118 56.415 56.400 0.222 0.000 0.864 70 E CB 2.471 32.280 29.700 0.183 0.000 1.035 70 E HN 0.230 nan 8.360 nan 0.000 0.408 71 D N 1.084 121.630 120.400 0.243 0.000 3.206 71 D HA -0.061 4.580 4.640 0.001 0.000 0.267 71 D C -0.049 176.452 176.300 0.335 0.000 1.506 71 D CA -0.001 54.167 54.000 0.279 0.000 1.173 71 D CB 0.292 41.176 40.800 0.139 0.000 1.141 71 D HN 0.241 nan 8.370 nan 0.000 0.350 72 N N 1.089 119.893 118.700 0.173 0.000 2.411 72 N HA 0.085 4.826 4.740 0.001 0.000 0.259 72 N C 0.990 176.509 175.510 0.015 0.000 1.103 72 N CA -0.069 53.051 53.050 0.117 0.000 0.954 72 N CB 0.776 39.309 38.487 0.077 0.000 1.085 72 N HN 0.396 nan 8.380 nan 0.000 0.485 73 I N 0.234 120.730 120.570 -0.123 0.000 3.564 73 I HA 0.168 4.338 4.170 0.001 0.000 0.294 73 I C 0.431 176.461 176.117 -0.145 0.000 1.289 73 I CA 0.194 61.328 61.300 -0.278 0.000 1.325 73 I CB -0.068 37.522 38.000 -0.683 0.000 1.039 73 I HN 0.186 nan 8.210 nan 0.000 0.474 74 N N 0.729 119.391 118.700 -0.063 0.000 2.184 74 N HA 0.273 5.013 4.740 0.001 0.000 0.206 74 N C -0.482 175.032 175.510 0.007 0.000 1.151 74 N CA 0.282 53.316 53.050 -0.027 0.000 0.878 74 N CB 1.793 40.272 38.487 -0.014 0.000 1.014 74 N HN 0.155 nan 8.380 nan 0.000 0.512 75 V N 1.146 121.073 119.914 0.021 0.000 2.623 75 V HA 0.324 4.444 4.120 0.001 0.000 0.304 75 V C -0.076 176.048 176.094 0.051 0.000 1.054 75 V CA -0.890 61.431 62.300 0.034 0.000 0.882 75 V CB 2.631 34.473 31.823 0.032 0.000 1.002 75 V HN -0.295 nan 8.190 nan 0.000 0.424 76 V N 4.503 124.448 119.914 0.052 0.000 2.427 76 V HA 0.214 4.334 4.120 0.001 0.000 0.268 76 V C 0.964 177.067 176.094 0.016 0.000 1.046 76 V CA 0.296 62.622 62.300 0.044 0.000 0.970 76 V CB 0.816 32.658 31.823 0.032 0.000 1.001 76 V HN 1.029 nan 8.190 nan 0.000 0.476 77 E N 3.374 123.581 120.200 0.011 0.000 2.447 77 E HA 0.280 4.631 4.350 0.001 0.000 0.204 77 E C 1.577 178.172 176.600 -0.009 0.000 0.977 77 E CA 0.658 57.063 56.400 0.009 0.000 0.950 77 E CB 0.902 30.617 29.700 0.025 0.000 0.975 77 E HN 1.020 nan 8.360 nan 0.000 0.496 78 G N 1.656 110.437 108.800 -0.032 0.000 2.255 78 G HA2 -0.212 3.748 3.960 0.001 0.000 0.196 78 G HA3 -0.212 3.748 3.960 0.001 0.000 0.196 78 G C 0.569 175.436 174.900 -0.054 0.000 0.998 78 G CA -0.060 45.012 45.100 -0.047 0.000 0.656 78 G HN 0.206 nan 8.290 nan 0.000 0.490 79 N N 0.775 119.451 118.700 -0.040 0.000 2.235 79 N HA 0.360 5.100 4.740 0.001 0.000 0.209 79 N C 0.021 175.500 175.510 -0.052 0.000 1.122 79 N CA -0.083 52.945 53.050 -0.036 0.000 0.845 79 N CB 0.541 39.024 38.487 -0.006 0.000 1.004 79 N HN 0.460 nan 8.380 nan 0.000 0.499 80 E N 0.960 121.093 120.200 -0.111 0.000 2.349 80 E HA 0.210 4.561 4.350 0.001 0.000 0.265 80 E C -0.364 176.089 176.600 -0.245 0.000 1.064 80 E CA 0.055 56.361 56.400 -0.155 0.000 0.886 80 E CB 0.782 30.308 29.700 -0.291 0.000 1.036 80 E HN 0.137 nan 8.360 nan 0.000 0.413 81 Q N 1.815 121.538 119.800 -0.127 0.000 2.310 81 Q HA 0.416 4.756 4.340 0.001 0.000 0.270 81 Q C -1.018 175.054 176.000 0.120 0.000 1.025 81 Q CA -0.286 55.462 55.803 -0.091 0.000 0.772 81 Q CB 1.669 30.398 28.738 -0.015 0.000 1.253 81 Q HN 0.474 nan 8.270 nan 0.000 0.450 82 F N 3.678 123.614 119.950 -0.024 0.000 2.411 82 F HA 0.586 5.114 4.527 0.001 0.000 0.352 82 F C 0.016 175.796 175.800 -0.034 0.000 1.123 82 F CA -0.994 56.986 58.000 -0.032 0.000 1.044 82 F CB 1.102 40.080 39.000 -0.035 0.000 1.135 82 F HN 0.286 nan 8.300 nan 0.000 0.461 83 I N 2.133 122.785 120.570 0.137 0.000 2.534 83 I HA 0.182 4.352 4.170 0.001 0.000 0.288 83 I C -0.284 175.837 176.117 0.006 0.000 1.077 83 I CA -0.535 60.795 61.300 0.050 0.000 1.051 83 I CB 2.172 40.185 38.000 0.022 0.000 1.234 83 I HN 0.407 nan 8.210 nan 0.000 0.425 84 S N 3.272 118.966 115.700 -0.010 0.000 2.585 84 S HA 0.552 5.023 4.470 0.001 0.000 0.273 84 S C 0.239 174.808 174.600 -0.051 0.000 1.339 84 S CA -0.525 57.655 58.200 -0.033 0.000 1.028 84 S CB 1.115 64.295 63.200 -0.032 0.000 0.906 84 S HN 0.665 nan 8.310 nan 0.000 0.528 85 A N 1.708 124.495 122.820 -0.054 0.000 2.354 85 A HA 0.448 4.769 4.320 0.001 0.000 0.269 85 A C 1.173 178.714 177.584 -0.072 0.000 1.109 85 A CA -0.186 51.808 52.037 -0.072 0.000 0.800 85 A CB 0.332 19.304 19.000 -0.048 0.000 1.045 85 A HN 0.901 nan 8.150 nan 0.000 0.489 86 S N 1.314 116.950 115.700 -0.107 0.000 2.456 86 S HA 0.205 4.676 4.470 0.001 0.000 0.224 86 S C 0.568 175.133 174.600 -0.059 0.000 1.035 86 S CA 0.657 58.805 58.200 -0.087 0.000 0.940 86 S CB -0.018 63.112 63.200 -0.117 0.000 0.799 86 S HN 0.715 nan 8.310 nan 0.000 0.508 87 K N 0.253 120.611 120.400 -0.070 0.000 2.557 87 K HA 0.543 4.863 4.320 0.001 0.000 0.261 87 K C -1.843 174.779 176.600 0.037 0.000 0.932 87 K CA -0.290 55.992 56.287 -0.007 0.000 0.829 87 K CB 2.130 34.623 32.500 -0.011 0.000 1.358 87 K HN 0.141 nan 8.250 nan 0.000 0.430 88 S N 2.941 118.712 115.700 0.119 0.000 2.521 88 S HA 0.615 5.085 4.470 0.001 0.000 0.295 88 S C -0.903 173.812 174.600 0.192 0.000 1.098 88 S CA -0.681 57.628 58.200 0.182 0.000 0.999 88 S CB 0.976 64.331 63.200 0.257 0.000 1.034 88 S HN 0.453 nan 8.310 nan 0.000 0.483 89 I N 2.598 123.303 120.570 0.224 0.000 2.476 89 I HA 0.313 4.484 4.170 0.001 0.000 0.281 89 I C -0.650 175.620 176.117 0.255 0.000 1.040 89 I CA -0.729 60.704 61.300 0.221 0.000 1.094 89 I CB 1.600 39.748 38.000 0.246 0.000 1.219 89 I HN 0.262 nan 8.210 nan 0.000 0.450 90 V N 5.009 125.003 119.914 0.134 0.000 2.732 90 V HA 0.095 4.216 4.120 0.001 0.000 0.297 90 V C 0.750 176.920 176.094 0.127 0.000 1.060 90 V CA -0.389 61.960 62.300 0.081 0.000 1.038 90 V CB 0.989 32.773 31.823 -0.065 0.000 1.003 90 V HN 0.620 nan 8.190 nan 0.000 0.481 91 H N 7.194 126.208 119.070 -0.093 0.000 3.064 91 H HA 0.005 4.562 4.556 0.001 0.000 0.329 91 H C -1.425 173.811 175.328 -0.153 0.000 1.020 91 H CA -0.803 55.020 56.048 -0.376 0.000 1.402 91 H CB 1.557 30.958 29.762 -0.601 0.000 1.379 91 H HN 0.419 nan 8.280 nan 0.000 0.594 92 P HA -0.090 nan 4.420 nan 0.000 0.219 92 P C 0.580 177.833 177.300 -0.079 0.000 1.146 92 P CA 0.974 63.939 63.100 -0.225 0.000 0.808 92 P CB 0.379 31.915 31.700 -0.274 0.000 0.779 93 S N -2.113 113.601 115.700 0.024 0.000 2.575 93 S HA 0.087 4.557 4.470 0.001 0.000 0.237 93 S C 0.275 174.984 174.600 0.182 0.000 0.975 93 S CA -0.674 57.605 58.200 0.131 0.000 0.960 93 S CB -0.930 62.364 63.200 0.157 0.000 0.822 93 S HN 0.187 nan 8.310 nan 0.000 0.472 94 Y N 3.581 123.929 120.300 0.080 0.000 2.805 94 Y HA 0.055 4.606 4.550 0.001 0.000 0.331 94 Y C 0.201 176.097 175.900 -0.006 0.000 1.241 94 Y CA 0.242 58.351 58.100 0.015 0.000 1.546 94 Y CB 0.280 38.742 38.460 0.003 0.000 1.248 94 Y HN 0.093 nan 8.280 nan 0.000 0.559 95 N N 3.929 122.285 118.700 -0.573 0.000 2.524 95 N HA 0.062 4.803 4.740 0.001 0.000 0.261 95 N C 0.140 175.151 175.510 -0.831 0.000 0.998 95 N CA 0.052 52.760 53.050 -0.571 0.000 0.915 95 N CB 1.353 39.682 38.487 -0.263 0.000 1.187 95 N HN 0.763 nan 8.380 nan 0.000 0.507 96 S N 2.837 118.009 115.700 -0.879 0.000 2.474 96 S HA -0.054 4.416 4.470 0.001 0.000 0.235 96 S C 1.155 175.576 174.600 -0.299 0.000 0.997 96 S CA 0.537 58.392 58.200 -0.575 0.000 0.949 96 S CB 0.024 63.072 63.200 -0.253 0.000 0.766 96 S HN 0.513 nan 8.310 nan 0.000 0.517 97 N N 1.855 120.387 118.700 -0.280 0.000 2.290 97 N HA -0.016 4.725 4.740 0.001 0.000 0.179 97 N C 1.809 177.162 175.510 -0.262 0.000 1.016 97 N CA 1.913 54.832 53.050 -0.219 0.000 0.871 97 N CB -0.474 37.911 38.487 -0.171 0.000 0.987 97 N HN 0.806 nan 8.380 nan 0.000 0.431 98 T N -1.764 112.626 114.554 -0.273 0.000 3.014 98 T HA 0.279 4.630 4.350 0.001 0.000 0.250 98 T C 0.938 175.432 174.700 -0.344 0.000 1.060 98 T CA -0.190 61.733 62.100 -0.295 0.000 1.040 98 T CB 0.361 69.116 68.868 -0.189 0.000 0.971 98 T HN 0.093 nan 8.240 nan 0.000 0.497 99 L N 0.356 121.422 121.223 -0.262 0.000 4.291 99 L HA -0.150 4.191 4.340 0.001 0.000 0.413 99 L C -0.022 176.891 176.870 0.072 0.000 1.162 99 L CA 0.028 54.820 54.840 -0.080 0.000 0.961 99 L CB -2.308 39.607 42.059 -0.240 0.000 2.095 99 L HN 0.425 nan 8.230 nan 0.000 0.838 100 N N 2.193 120.900 118.700 0.012 0.000 2.483 100 N HA 0.101 4.842 4.740 0.001 0.000 0.264 100 N C 0.798 176.380 175.510 0.119 0.000 1.197 100 N CA 0.688 53.777 53.050 0.065 0.000 0.927 100 N CB 0.278 38.774 38.487 0.015 0.000 1.065 100 N HN 0.235 nan 8.380 nan 0.000 0.461 101 N N 1.153 119.915 118.700 0.102 0.000 2.780 101 N HA -0.214 4.526 4.740 0.001 0.000 0.247 101 N C -1.291 174.198 175.510 -0.035 0.000 1.076 101 N CA 0.400 53.409 53.050 -0.067 0.000 0.688 101 N CB -1.117 37.299 38.487 -0.119 0.000 0.957 101 N HN 0.642 nan 8.380 nan 0.000 0.551 102 D N 1.333 121.749 120.400 0.026 0.000 2.551 102 D HA 0.439 5.080 4.640 0.001 0.000 0.223 102 D C 0.069 176.262 176.300 -0.179 0.000 1.144 102 D CA 0.106 54.102 54.000 -0.006 0.000 1.025 102 D CB -0.211 40.701 40.800 0.187 0.000 1.085 102 D HN 0.512 nan 8.370 nan 0.000 0.506 103 I N 2.030 122.425 120.570 -0.293 0.000 2.775 103 I HA 0.400 4.570 4.170 0.001 0.000 0.295 103 I C -1.831 174.239 176.117 -0.078 0.000 1.287 103 I CA -0.843 60.324 61.300 -0.223 0.000 1.029 103 I CB 1.698 39.464 38.000 -0.389 0.000 1.282 103 I HN 0.186 nan 8.210 nan 0.000 0.426 104 M N 7.394 127.033 119.600 0.064 0.000 2.470 104 M HA 0.569 5.049 4.480 0.001 0.000 0.285 104 M C -2.364 174.079 176.300 0.239 0.000 1.213 104 M CA -0.658 54.756 55.300 0.189 0.000 0.901 104 M CB 2.392 35.044 32.600 0.088 0.000 1.718 104 M HN 0.520 nan 8.290 nan 0.000 0.469 105 L N 4.064 125.463 121.223 0.293 0.000 2.317 105 L HA 0.662 5.002 4.340 0.001 0.000 0.281 105 L C -1.007 176.064 176.870 0.336 0.000 1.024 105 L CA -0.705 54.311 54.840 0.294 0.000 0.810 105 L CB 2.029 44.203 42.059 0.192 0.000 1.240 105 L HN 0.675 nan 8.230 nan 0.000 0.427 106 I N 2.998 123.751 120.570 0.305 0.000 2.436 106 I HA 0.354 4.524 4.170 0.001 0.000 0.289 106 I C -0.334 175.721 176.117 -0.103 0.000 1.010 106 I CA -0.665 60.709 61.300 0.122 0.000 1.098 106 I CB 1.975 40.016 38.000 0.068 0.000 1.266 106 I HN 0.517 nan 8.210 nan 0.000 0.434 107 K N 6.889 127.030 120.400 -0.433 0.000 2.183 107 K HA 0.555 4.875 4.320 0.001 0.000 0.274 107 K C -0.871 175.443 176.600 -0.477 0.000 1.009 107 K CA -0.616 55.094 56.287 -0.961 0.000 0.888 107 K CB 1.154 32.867 32.500 -1.311 0.000 1.078 107 K HN 0.561 nan 8.250 nan 0.000 0.459 108 L N 4.895 125.860 121.223 -0.431 0.000 2.380 108 L HA 0.141 4.481 4.340 0.001 0.000 0.273 108 L C 1.576 178.322 176.870 -0.205 0.000 1.138 108 L CA -0.169 54.531 54.840 -0.234 0.000 0.832 108 L CB 0.845 42.806 42.059 -0.163 0.000 1.124 108 L HN 0.722 nan 8.230 nan 0.000 0.454 109 K N 1.067 121.389 120.400 -0.130 0.000 2.103 109 K HA -0.107 4.213 4.320 0.001 0.000 0.207 109 K C 0.591 177.142 176.600 -0.082 0.000 1.048 109 K CA 1.266 57.495 56.287 -0.097 0.000 0.930 109 K CB 0.127 32.590 32.500 -0.062 0.000 0.716 109 K HN 0.788 nan 8.250 nan 0.000 0.444 110 S N -1.241 114.416 115.700 -0.072 0.000 2.569 110 S HA 0.617 5.088 4.470 0.001 0.000 0.280 110 S C -0.735 173.833 174.600 -0.054 0.000 1.111 110 S CA -1.092 57.076 58.200 -0.054 0.000 0.887 110 S CB 2.098 65.278 63.200 -0.032 0.000 1.095 110 S HN 0.156 nan 8.310 nan 0.000 0.476 111 A N 1.572 124.368 122.820 -0.040 0.000 2.511 111 A HA 0.623 4.943 4.320 0.001 0.000 0.242 111 A C 0.828 178.404 177.584 -0.012 0.000 1.069 111 A CA 0.049 52.071 52.037 -0.026 0.000 0.763 111 A CB -0.679 18.317 19.000 -0.008 0.000 1.001 111 A HN 1.695 nan 8.150 nan 0.000 0.498 112 A N 2.436 125.254 122.820 -0.002 0.000 2.386 112 A HA 0.532 4.852 4.320 0.001 0.000 0.248 112 A C 0.616 178.208 177.584 0.013 0.000 1.082 112 A CA -0.125 51.917 52.037 0.009 0.000 0.789 112 A CB 0.083 19.098 19.000 0.024 0.000 1.025 112 A HN 0.931 nan 8.150 nan 0.000 0.490 113 S N 1.449 117.155 115.700 0.009 0.000 2.422 113 S HA 0.428 4.898 4.470 0.001 0.000 0.298 113 S C -0.148 174.462 174.600 0.016 0.000 1.118 113 S CA -0.323 57.883 58.200 0.009 0.000 1.083 113 S CB 0.082 63.282 63.200 -0.001 0.000 0.971 113 S HN 0.496 nan 8.310 nan 0.000 0.478 114 L N 4.515 125.752 121.223 0.022 0.000 2.371 114 L HA 0.487 4.827 4.340 0.001 0.000 0.272 114 L C 0.367 177.251 176.870 0.023 0.000 1.124 114 L CA -0.410 54.448 54.840 0.030 0.000 0.816 114 L CB 0.358 42.439 42.059 0.036 0.000 1.129 114 L HN 0.739 nan 8.230 nan 0.000 0.448 115 N N -0.986 117.730 118.700 0.025 0.000 3.449 115 N HA 0.077 4.818 4.740 0.001 0.000 0.312 115 N C 0.203 175.727 175.510 0.023 0.000 1.582 115 N CA -0.204 52.857 53.050 0.019 0.000 0.850 115 N CB 0.541 39.035 38.487 0.011 0.000 1.822 115 N HN 0.279 nan 8.380 nan 0.000 0.577 116 S N -0.937 114.773 115.700 0.018 0.000 2.447 116 S HA -0.010 4.460 4.470 0.001 0.000 0.233 116 S C 1.326 175.938 174.600 0.019 0.000 1.006 116 S CA 0.991 59.203 58.200 0.020 0.000 0.957 116 S CB -0.255 62.954 63.200 0.015 0.000 0.773 116 S HN 0.522 nan 8.310 nan 0.000 0.507 117 R N -0.474 120.035 120.500 0.016 0.000 2.265 117 R HA 0.361 4.701 4.340 0.001 0.000 0.194 117 R C -0.652 175.660 176.300 0.019 0.000 0.931 117 R CA 0.281 56.389 56.100 0.013 0.000 1.032 117 R CB 0.863 31.170 30.300 0.011 0.000 0.980 117 R HN 0.284 nan 8.270 nan 0.000 0.497 118 V N 0.862 120.794 119.914 0.029 0.000 2.409 118 V HA 0.699 4.820 4.120 0.001 0.000 0.290 118 V C -0.870 175.259 176.094 0.058 0.000 1.017 118 V CA -0.841 61.485 62.300 0.044 0.000 0.841 118 V CB 1.418 33.266 31.823 0.041 0.000 1.003 118 V HN 0.137 nan 8.190 nan 0.000 0.426 119 A N 3.484 126.354 122.820 0.084 0.000 2.515 119 A HA 0.912 5.232 4.320 0.001 0.000 0.298 119 A C -0.120 177.556 177.584 0.154 0.000 1.059 119 A CA -0.386 51.715 52.037 0.107 0.000 0.698 119 A CB 2.039 21.107 19.000 0.113 0.000 1.289 119 A HN 0.969 nan 8.150 nan 0.000 0.404 120 S N 0.682 116.456 115.700 0.124 0.000 2.632 120 S HA 0.723 5.194 4.470 0.001 0.000 0.271 120 S C -0.195 174.462 174.600 0.095 0.000 1.260 120 S CA -0.359 57.914 58.200 0.121 0.000 1.010 120 S CB 1.058 64.310 63.200 0.087 0.000 0.965 120 S HN 1.331 nan 8.310 nan 0.000 0.534 121 I N 0.960 121.546 120.570 0.025 0.000 2.562 121 I HA 0.501 4.672 4.170 0.001 0.000 0.301 121 I C -0.131 175.936 176.117 -0.082 0.000 1.003 121 I CA -0.206 61.020 61.300 -0.125 0.000 1.127 121 I CB 2.044 39.768 38.000 -0.461 0.000 1.304 121 I HN 0.768 nan 8.210 nan 0.000 0.446 122 S N 6.365 122.015 115.700 -0.084 0.000 2.565 122 S HA 0.477 4.948 4.470 0.001 0.000 0.276 122 S C -0.151 174.419 174.600 -0.050 0.000 1.326 122 S CA -0.541 57.630 58.200 -0.049 0.000 1.045 122 S CB 0.367 63.543 63.200 -0.039 0.000 0.918 122 S HN 0.465 nan 8.310 nan 0.000 0.505 123 L N 4.530 125.737 121.223 -0.026 0.000 2.417 123 L HA 0.314 4.654 4.340 0.001 0.000 0.268 123 L C -1.853 175.010 176.870 -0.012 0.000 1.158 123 L CA -1.882 52.952 54.840 -0.010 0.000 0.819 123 L CB 0.120 42.180 42.059 0.002 0.000 1.112 123 L HN 0.378 nan 8.230 nan 0.000 0.458 124 P HA 0.119 nan 4.420 nan 0.000 0.272 124 P C -0.535 176.761 177.300 -0.008 0.000 1.223 124 P CA -0.352 62.741 63.100 -0.012 0.000 0.784 124 P CB 0.696 32.391 31.700 -0.009 0.000 0.923 128 c N 1.837 120.409 118.600 -0.048 0.000 2.595 128 c HA 0.848 5.418 4.570 0.001 0.000 0.384 128 c C 1.394 175.422 174.090 -0.104 0.000 1.289 128 c CA 0.228 56.512 56.329 -0.075 0.000 2.372 128 c CB 0.028 42.498 42.510 -0.067 0.000 2.593 128 c HN 1.117 nan 8.230 nan 0.000 0.639 129 A N 2.151 124.872 122.820 -0.166 0.000 2.304 129 A HA 0.644 4.965 4.320 0.001 0.000 0.301 129 A C 0.411 177.890 177.584 -0.175 0.000 1.132 129 A CA -0.219 51.712 52.037 -0.177 0.000 0.819 129 A CB 0.356 19.213 19.000 -0.239 0.000 1.094 129 A HN 1.063 nan 8.150 nan 0.000 0.492 133 G N 0.627 109.388 108.800 -0.065 0.000 2.217 133 G HA2 -0.111 3.849 3.960 0.001 0.000 0.246 133 G HA3 -0.111 3.849 3.960 0.001 0.000 0.246 133 G C 0.564 175.427 174.900 -0.063 0.000 0.990 133 G CA 0.681 45.747 45.100 -0.057 0.000 0.627 133 G HN 1.705 nan 8.290 nan 0.000 0.522 134 T N 1.546 116.051 114.554 -0.081 0.000 2.888 134 T HA 0.393 4.743 4.350 0.001 0.000 0.301 134 T C 0.509 175.162 174.700 -0.079 0.000 1.001 134 T CA 0.748 62.799 62.100 -0.081 0.000 1.147 134 T CB 1.297 70.100 68.868 -0.108 0.000 0.931 134 T HN 0.624 nan 8.240 nan 0.000 0.541 135 Q N 2.484 122.252 119.800 -0.054 0.000 2.286 135 Q HA 0.383 4.723 4.340 0.001 0.000 0.257 135 Q C -1.144 174.834 176.000 -0.037 0.000 0.941 135 Q CA -0.460 55.320 55.803 -0.037 0.000 0.912 135 Q CB 0.340 29.073 28.738 -0.008 0.000 1.192 135 Q HN 0.710 nan 8.270 nan 0.000 0.410 136 c N 3.291 121.869 118.600 -0.036 0.000 2.848 136 c HA 0.614 5.184 4.570 0.001 0.000 0.317 136 c C -1.037 173.054 174.090 0.002 0.000 1.260 136 c CA -0.965 55.345 56.329 -0.032 0.000 1.656 136 c CB 1.432 43.901 42.510 -0.067 0.000 2.174 136 c HN 0.898 nan 8.230 nan 0.000 0.479 137 L N 2.488 123.721 121.223 0.017 0.000 2.287 137 L HA 0.710 5.050 4.340 0.001 0.000 0.287 137 L C -0.807 176.077 176.870 0.022 0.000 1.022 137 L CA 0.018 54.882 54.840 0.041 0.000 0.814 137 L CB 0.381 42.488 42.059 0.080 0.000 1.217 137 L HN 0.563 nan 8.230 nan 0.000 0.420 138 I N 4.203 124.771 120.570 -0.003 0.000 2.441 138 I HA 0.644 4.814 4.170 0.001 0.000 0.295 138 I C -0.280 175.808 176.117 -0.049 0.000 0.994 138 I CA -0.251 61.043 61.300 -0.010 0.000 1.144 138 I CB 1.927 39.922 38.000 -0.009 0.000 1.314 138 I HN 0.706 nan 8.210 nan 0.000 0.445 139 S N 3.159 118.826 115.700 -0.056 0.000 2.588 139 S HA 1.010 5.481 4.470 0.001 0.000 0.275 139 S C -0.488 174.002 174.600 -0.183 0.000 1.130 139 S CA -0.793 57.302 58.200 -0.174 0.000 0.855 139 S CB 2.372 65.431 63.200 -0.236 0.000 1.116 139 S HN 1.142 nan 8.310 nan 0.000 0.472 140 G N -0.242 108.362 108.800 -0.328 0.000 2.316 140 G HA2 0.380 4.341 3.960 0.001 0.000 0.296 140 G HA3 0.380 4.341 3.960 0.001 0.000 0.296 140 G C -1.521 173.183 174.900 -0.326 0.000 1.399 140 G CA -0.835 44.091 45.100 -0.290 0.000 0.833 140 G HN 0.633 nan 8.290 nan 0.000 0.565 141 W N 1.303 122.582 121.300 -0.036 0.000 3.015 141 W HA 0.413 5.073 4.660 0.001 0.000 0.429 141 W C 1.008 177.566 176.519 0.064 0.000 0.976 141 W CA -0.102 57.186 57.345 -0.094 0.000 2.086 141 W CB 0.815 30.036 29.460 -0.400 0.000 1.125 141 W HN 0.798 nan 8.180 nan 0.000 0.721 142 G N 1.126 110.089 108.800 0.271 0.000 2.621 142 G HA2 -0.024 3.936 3.960 0.001 0.000 0.271 142 G HA3 -0.024 3.936 3.960 0.001 0.000 0.271 142 G C -0.021 174.894 174.900 0.025 0.000 1.236 142 G CA -0.451 44.818 45.100 0.282 0.000 0.958 142 G HN -0.016 nan 8.290 nan 0.000 0.512 143 N N -1.039 117.503 118.700 -0.262 0.000 2.407 143 N HA 0.017 4.758 4.740 0.001 0.000 0.250 143 N C 1.360 176.721 175.510 -0.248 0.000 1.236 143 N CA 0.828 53.499 53.050 -0.633 0.000 0.879 143 N CB 0.917 38.998 38.487 -0.677 0.000 1.088 143 N HN 0.460 nan 8.380 nan 0.000 0.450 144 T N -0.914 113.511 114.554 -0.215 0.000 3.092 144 T HA 0.298 4.648 4.350 0.001 0.000 0.258 144 T C 0.236 174.890 174.700 -0.077 0.000 1.031 144 T CA -0.036 62.004 62.100 -0.101 0.000 0.925 144 T CB 0.026 68.856 68.868 -0.064 0.000 1.036 144 T HN 0.357 nan 8.240 nan 0.000 0.544 145 K N 1.106 121.449 120.400 -0.096 0.000 2.259 145 K HA 0.510 4.831 4.320 0.001 0.000 0.249 145 K C 0.777 177.354 176.600 -0.039 0.000 0.942 145 K CA -0.383 55.872 56.287 -0.053 0.000 0.816 145 K CB 1.937 34.409 32.500 -0.047 0.000 1.155 145 K HN 0.099 nan 8.250 nan 0.000 0.428 146 S N 0.219 115.909 115.700 -0.016 0.000 2.425 146 S HA -0.097 4.374 4.470 0.001 0.000 0.225 146 S C 2.026 176.626 174.600 0.001 0.000 1.024 146 S CA 1.009 59.208 58.200 -0.003 0.000 0.951 146 S CB -0.241 62.964 63.200 0.008 0.000 0.796 146 S HN 0.705 nan 8.310 nan 0.000 0.498 147 S N 2.350 118.050 115.700 -0.001 0.000 2.315 147 S HA 0.522 4.992 4.470 0.001 0.000 0.211 147 S C 1.372 175.974 174.600 0.003 0.000 1.029 147 S CA 0.629 58.832 58.200 0.004 0.000 0.956 147 S CB -1.359 61.844 63.200 0.004 0.000 0.918 147 S HN 0.677 nan 8.310 nan 0.000 0.470 148 G N -0.057 108.741 108.800 -0.003 0.000 2.516 148 G HA2 0.469 4.429 3.960 0.001 0.000 0.276 148 G HA3 0.469 4.429 3.960 0.001 0.000 0.276 148 G C -0.593 174.299 174.900 -0.012 0.000 1.390 148 G CA 0.204 45.304 45.100 -0.000 0.000 1.050 148 G HN 0.320 nan 8.290 nan 0.000 0.519 149 T N 0.006 114.561 114.554 0.000 0.000 2.791 149 T HA 0.557 4.907 4.350 0.001 0.000 0.288 149 T C -0.603 174.089 174.700 -0.014 0.000 0.999 149 T CA -0.139 61.958 62.100 -0.005 0.000 0.952 149 T CB 1.197 70.125 68.868 0.101 0.000 0.938 149 T HN 0.498 nan 8.240 nan 0.000 0.444 150 S N 3.095 118.718 115.700 -0.129 0.000 2.720 150 S HA 0.521 4.991 4.470 0.001 0.000 0.278 150 S C -1.633 172.866 174.600 -0.170 0.000 1.172 150 S CA -0.604 57.563 58.200 -0.055 0.000 1.019 150 S CB 0.427 63.615 63.200 -0.020 0.000 1.049 150 S HN 0.566 nan 8.310 nan 0.000 0.483 151 Y N 4.945 125.276 120.300 0.052 0.000 2.328 151 Y HA 0.484 5.034 4.550 0.001 0.000 0.337 151 Y C -1.630 174.309 175.900 0.065 0.000 1.008 151 Y CA -1.514 56.627 58.100 0.067 0.000 1.129 151 Y CB 1.126 39.631 38.460 0.075 0.000 1.185 151 Y HN 0.490 nan 8.280 nan 0.000 0.476 152 P HA 0.201 nan 4.420 nan 0.000 0.279 152 P C -0.625 176.799 177.300 0.205 0.000 1.252 152 P CA -0.338 62.856 63.100 0.156 0.000 0.811 152 P CB 1.842 33.608 31.700 0.109 0.000 1.035 153 D N -0.648 119.851 120.400 0.165 0.000 2.417 153 D HA 0.070 4.710 4.640 0.001 0.000 0.207 153 D C 0.607 177.061 176.300 0.255 0.000 1.075 153 D CA 0.436 54.527 54.000 0.152 0.000 0.851 153 D CB 0.426 41.271 40.800 0.075 0.000 0.976 153 D HN 0.223 nan 8.370 nan 0.000 0.505 154 V N -0.470 119.593 119.914 0.249 0.000 2.837 154 V HA 0.449 4.569 4.120 0.001 0.000 0.310 154 V C 0.194 176.362 176.094 0.122 0.000 1.059 154 V CA -1.262 61.191 62.300 0.254 0.000 1.004 154 V CB 1.733 33.623 31.823 0.112 0.000 1.045 154 V HN -0.149 nan 8.190 nan 0.000 0.465 155 L N 3.167 124.329 121.223 -0.102 0.000 2.410 155 L HA 0.430 4.771 4.340 0.001 0.000 0.273 155 L C 0.170 176.794 176.870 -0.409 0.000 1.152 155 L CA 0.607 55.044 54.840 -0.672 0.000 0.855 155 L CB 0.037 41.645 42.059 -0.751 0.000 1.129 155 L HN 0.735 nan 8.230 nan 0.000 0.463 156 K N 3.827 123.965 120.400 -0.436 0.000 2.156 156 K HA 0.561 4.881 4.320 0.001 0.000 0.250 156 K C -1.107 175.246 176.600 -0.413 0.000 0.955 156 K CA -0.415 55.668 56.287 -0.340 0.000 0.855 156 K CB 1.708 34.076 32.500 -0.221 0.000 1.101 156 K HN 0.595 nan 8.250 nan 0.000 0.434 157 c N 1.504 119.769 118.600 -0.558 0.000 2.712 157 c HA 0.673 5.243 4.570 0.001 0.000 0.308 157 c C -1.129 172.631 174.090 -0.550 0.000 1.201 157 c CA -0.820 55.136 56.329 -0.621 0.000 1.554 157 c CB 1.403 43.376 42.510 -0.896 0.000 2.117 157 c HN 0.752 nan 8.230 nan 0.000 0.480 158 L N 2.775 123.870 121.223 -0.213 0.000 2.470 158 L HA 0.537 4.878 4.340 0.001 0.000 0.268 158 L C -0.909 176.029 176.870 0.112 0.000 0.964 158 L CA -0.167 54.681 54.840 0.013 0.000 0.839 158 L CB 1.095 43.181 42.059 0.045 0.000 1.276 158 L HN 0.627 nan 8.230 nan 0.000 0.403 159 K N 3.967 124.503 120.400 0.226 0.000 2.234 159 K HA 0.859 5.179 4.320 0.001 0.000 0.282 159 K C -0.816 175.909 176.600 0.208 0.000 1.039 159 K CA -0.183 56.213 56.287 0.181 0.000 0.928 159 K CB 1.484 34.093 32.500 0.182 0.000 1.039 159 K HN 0.741 nan 8.250 nan 0.000 0.470 160 A N 4.231 127.102 122.820 0.084 0.000 2.547 160 A HA 0.601 4.921 4.320 0.001 0.000 0.297 160 A C -2.837 174.662 177.584 -0.141 0.000 1.056 160 A CA -1.510 50.498 52.037 -0.049 0.000 0.688 160 A CB 1.541 20.525 19.000 -0.026 0.000 1.282 160 A HN 0.440 nan 8.150 nan 0.000 0.400 161 P HA 0.547 nan 4.420 nan 0.000 0.287 161 P C -0.581 176.637 177.300 -0.137 0.000 1.270 161 P CA -0.468 62.529 63.100 -0.171 0.000 0.844 161 P CB 0.899 32.493 31.700 -0.177 0.000 1.068 162 I N 1.992 122.504 120.570 -0.097 0.000 2.556 162 I HA 0.069 4.240 4.170 0.001 0.000 0.284 162 I C 0.896 176.994 176.117 -0.031 0.000 1.114 162 I CA -0.125 61.148 61.300 -0.045 0.000 1.418 162 I CB -0.057 37.841 38.000 -0.169 0.000 1.394 162 I HN 0.120 nan 8.210 nan 0.000 0.552 163 L N 5.304 126.546 121.223 0.031 0.000 2.421 163 L HA 0.277 4.617 4.340 0.001 0.000 0.263 163 L C 0.741 177.629 176.870 0.031 0.000 1.122 163 L CA -0.574 54.276 54.840 0.017 0.000 0.804 163 L CB 1.119 43.197 42.059 0.032 0.000 1.150 163 L HN 0.689 nan 8.230 nan 0.000 0.457 164 S N -0.826 114.883 115.700 0.015 0.000 2.568 164 S HA 0.000 4.471 4.470 0.001 0.000 0.282 164 S C 0.511 175.137 174.600 0.043 0.000 1.338 164 S CA -0.712 57.499 58.200 0.020 0.000 1.045 164 S CB 0.844 64.051 63.200 0.010 0.000 0.873 164 S HN 0.571 nan 8.310 nan 0.000 0.516 165 D N 1.824 122.252 120.400 0.046 0.000 2.178 165 D HA -0.114 4.526 4.640 0.001 0.000 0.201 165 D C 2.251 178.585 176.300 0.057 0.000 0.980 165 D CA 1.793 55.832 54.000 0.065 0.000 0.842 165 D CB -0.508 40.327 40.800 0.059 0.000 0.948 165 D HN 0.765 nan 8.370 nan 0.000 0.472 166 S N -0.217 115.506 115.700 0.039 0.000 2.383 166 S HA -0.082 4.389 4.470 0.001 0.000 0.227 166 S C 2.113 176.731 174.600 0.030 0.000 1.026 166 S CA 1.065 59.285 58.200 0.033 0.000 0.981 166 S CB -0.191 63.023 63.200 0.022 0.000 0.818 166 S HN 0.025 nan 8.310 nan 0.000 0.472 167 S N 0.777 116.492 115.700 0.025 0.000 2.382 167 S HA -0.111 4.359 4.470 0.001 0.000 0.228 167 S C 2.111 176.724 174.600 0.020 0.000 1.027 167 S CA 1.007 59.216 58.200 0.015 0.000 0.991 167 S CB -1.020 62.187 63.200 0.011 0.000 0.823 167 S HN 0.765 nan 8.310 nan 0.000 0.469 168 c N 2.031 120.664 118.600 0.055 0.000 2.453 168 c HA 0.005 4.576 4.570 0.001 0.000 0.277 168 c C 2.501 176.669 174.090 0.129 0.000 1.262 168 c CA 0.881 57.270 56.329 0.100 0.000 1.718 168 c CB -1.007 41.574 42.510 0.119 0.000 2.031 168 c HN 0.523 nan 8.230 nan 0.000 0.480 169 K N 0.400 120.863 120.400 0.104 0.000 2.217 169 K HA -0.050 4.270 4.320 0.001 0.000 0.202 169 K C 2.217 178.865 176.600 0.078 0.000 1.051 169 K CA 1.498 57.853 56.287 0.114 0.000 0.952 169 K CB -0.106 32.447 32.500 0.088 0.000 0.736 169 K HN 0.433 nan 8.250 nan 0.000 0.453 170 S N 0.895 116.614 115.700 0.033 0.000 2.383 170 S HA -0.121 4.349 4.470 0.001 0.000 0.227 170 S C 2.089 176.656 174.600 -0.055 0.000 1.026 170 S CA 1.171 59.370 58.200 -0.002 0.000 0.981 170 S CB -0.127 63.067 63.200 -0.011 0.000 0.818 170 S HN 0.422 nan 8.310 nan 0.000 0.472 171 A N 0.115 122.856 122.820 -0.132 0.000 1.930 171 A HA 0.024 4.345 4.320 0.001 0.000 0.217 171 A C 0.585 177.877 177.584 -0.486 0.000 1.175 171 A CA 0.943 52.750 52.037 -0.384 0.000 0.627 171 A CB -0.343 18.313 19.000 -0.573 0.000 0.815 171 A HN 0.595 nan 8.150 nan 0.000 0.443 172 Y N -0.504 119.840 120.300 0.073 0.000 2.511 172 Y HA 0.308 4.859 4.550 0.001 0.000 0.356 172 Y C -2.701 173.265 175.900 0.111 0.000 1.002 172 Y CA -2.555 55.621 58.100 0.128 0.000 1.127 172 Y CB 0.712 39.300 38.460 0.214 0.000 1.137 172 Y HN 0.120 nan 8.280 nan 0.000 0.652 173 P HA 0.078 nan 4.420 nan 0.000 0.267 173 P C 1.004 178.375 177.300 0.118 0.000 1.205 173 P CA 1.270 64.442 63.100 0.120 0.000 0.765 173 P CB 0.901 32.644 31.700 0.072 0.000 0.828 174 G N 2.894 111.753 108.800 0.099 0.000 2.184 174 G HA2 -0.323 3.637 3.960 0.001 0.000 0.264 174 G HA3 -0.323 3.637 3.960 0.001 0.000 0.264 174 G C 0.760 175.706 174.900 0.077 0.000 0.975 174 G CA 0.221 45.364 45.100 0.072 0.000 0.642 174 G HN 0.575 nan 8.290 nan 0.000 0.536 175 Q N -0.974 118.907 119.800 0.136 0.000 2.280 175 Q HA 0.344 4.684 4.340 0.001 0.000 0.228 175 Q C 0.705 176.822 176.000 0.196 0.000 0.857 175 Q CA -0.060 55.819 55.803 0.127 0.000 0.939 175 Q CB 0.885 29.726 28.738 0.171 0.000 1.114 175 Q HN 0.506 nan 8.270 nan 0.000 0.514 176 I N 2.060 122.755 120.570 0.209 0.000 2.353 176 I HA 0.188 4.359 4.170 0.001 0.000 0.293 176 I C 0.779 176.978 176.117 0.136 0.000 0.992 176 I CA -0.025 61.397 61.300 0.204 0.000 1.268 176 I CB 1.130 39.244 38.000 0.189 0.000 1.387 176 I HN 0.038 nan 8.210 nan 0.000 0.478 177 T N 0.834 115.466 114.554 0.130 0.000 2.937 177 T HA 0.284 4.635 4.350 0.001 0.000 0.283 177 T C 1.137 175.893 174.700 0.093 0.000 1.012 177 T CA -0.285 61.870 62.100 0.093 0.000 0.997 177 T CB 1.294 70.210 68.868 0.080 0.000 1.136 177 T HN 0.572 nan 8.240 nan 0.000 0.551 178 S N 0.175 115.915 115.700 0.066 0.000 2.507 178 S HA -0.069 4.402 4.470 0.001 0.000 0.235 178 S C 1.059 175.700 174.600 0.069 0.000 0.988 178 S CA 0.233 58.467 58.200 0.057 0.000 0.944 178 S CB -0.648 62.566 63.200 0.023 0.000 0.762 178 S HN 0.688 nan 8.310 nan 0.000 0.526 179 N N 1.007 119.760 118.700 0.088 0.000 2.314 179 N HA 0.342 5.082 4.740 0.001 0.000 0.200 179 N C -0.312 175.321 175.510 0.205 0.000 1.135 179 N CA 0.305 53.437 53.050 0.137 0.000 0.835 179 N CB 0.118 38.706 38.487 0.167 0.000 0.989 179 N HN 0.549 nan 8.380 nan 0.000 0.478 180 M N 0.184 119.891 119.600 0.178 0.000 2.572 180 M HA 0.473 4.954 4.480 0.001 0.000 0.299 180 M C -1.119 175.303 176.300 0.203 0.000 1.205 180 M CA -1.055 54.329 55.300 0.140 0.000 0.876 180 M CB 2.519 35.185 32.600 0.111 0.000 1.728 180 M HN -0.060 nan 8.290 nan 0.000 0.458 181 F N -0.940 119.058 119.950 0.079 0.000 2.643 181 F HA 0.861 5.389 4.527 0.001 0.000 0.314 181 F C -1.527 174.328 175.800 0.092 0.000 1.096 181 F CA -1.191 56.852 58.000 0.071 0.000 0.953 181 F CB 0.942 39.978 39.000 0.061 0.000 1.345 181 F HN 0.503 nan 8.300 nan 0.000 0.468 182 c N 2.090 120.840 118.600 0.250 0.000 2.391 182 c HA 0.941 5.512 4.570 0.001 0.000 0.339 182 c C -0.092 174.191 174.090 0.320 0.000 1.205 182 c CA -0.171 56.262 56.329 0.173 0.000 1.937 182 c CB 0.609 43.187 42.510 0.113 0.000 2.341 182 c HN 1.056 nan 8.230 nan 0.000 0.516 183 A N 2.451 125.447 122.820 0.293 0.000 2.476 183 A HA 0.650 4.971 4.320 0.001 0.000 0.280 183 A C -1.506 176.139 177.584 0.102 0.000 1.081 183 A CA -0.371 51.760 52.037 0.156 0.000 0.753 183 A CB 0.323 19.344 19.000 0.035 0.000 1.248 183 A HN 0.785 nan 8.150 nan 0.000 0.424 184 Y N 2.689 123.021 120.300 0.053 0.000 2.350 184 Y HA 0.324 4.874 4.550 0.001 0.000 0.340 184 Y C 1.261 177.176 175.900 0.025 0.000 1.006 184 Y CA -0.399 57.722 58.100 0.035 0.000 1.166 184 Y CB 1.185 39.663 38.460 0.031 0.000 1.168 184 Y HN 0.644 nan 8.280 nan 0.000 0.502 185 L N 2.188 123.493 121.223 0.136 0.000 2.376 185 L HA -0.114 4.227 4.340 0.001 0.000 0.219 185 L C 2.275 179.188 176.870 0.072 0.000 1.133 185 L CA 1.275 56.158 54.840 0.072 0.000 0.816 185 L CB -0.405 41.676 42.059 0.036 0.000 0.933 185 L HN 0.907 nan 8.230 nan 0.000 0.449 186 E N 0.796 121.057 120.200 0.101 0.000 2.482 186 E HA 0.261 4.611 4.350 0.001 0.000 0.196 186 E C 1.183 177.814 176.600 0.052 0.000 1.047 186 E CA 0.621 57.059 56.400 0.063 0.000 0.869 186 E CB -0.453 29.281 29.700 0.056 0.000 0.836 186 E HN 0.519 nan 8.360 nan 0.000 0.520 187 G N 0.931 109.780 108.800 0.081 0.000 3.402 187 G HA2 -0.072 3.888 3.960 0.001 0.000 0.686 187 G HA3 -0.072 3.888 3.960 0.001 0.000 0.686 187 G C -0.097 174.824 174.900 0.036 0.000 0.983 187 G CA -0.249 44.888 45.100 0.062 0.000 0.821 187 G HN 0.869 nan 8.290 nan 0.000 0.500 188 K N 0.571 120.984 120.400 0.022 0.000 6.999 188 K HA -0.017 4.304 4.320 0.001 0.000 0.712 188 K C -0.428 176.278 176.600 0.177 0.000 2.465 188 K CA 1.457 57.783 56.287 0.066 0.000 1.780 188 K CB -0.143 32.345 32.500 -0.020 0.000 1.897 188 K HN 1.131 nan 8.250 nan 0.000 0.299 189 D N 0.096 120.576 120.400 0.133 0.000 2.755 189 D HA 0.260 4.900 4.640 0.001 0.000 0.277 189 D C -0.807 175.559 176.300 0.111 0.000 1.261 189 D CA 0.185 54.270 54.000 0.142 0.000 0.759 189 D CB 1.301 42.167 40.800 0.110 0.000 1.279 189 D HN 0.360 nan 8.370 nan 0.000 0.420 190 S N -0.221 115.560 115.700 0.135 0.000 2.641 190 S HA 0.746 5.217 4.470 0.001 0.000 0.261 190 S C 0.240 174.881 174.600 0.069 0.000 1.257 190 S CA -0.346 57.919 58.200 0.108 0.000 0.983 190 S CB 1.327 64.626 63.200 0.164 0.000 0.990 190 S HN 0.775 nan 8.310 nan 0.000 0.572 191 c N -0.186 118.457 118.600 0.072 0.000 3.266 191 c HA 0.401 4.972 4.570 0.001 0.000 0.369 191 c C -1.421 172.737 174.090 0.113 0.000 1.580 191 c CA -0.711 55.658 56.329 0.066 0.000 1.165 191 c CB 0.721 43.246 42.510 0.025 0.000 1.835 191 c HN 1.044 nan 8.230 nan 0.000 0.433 192 Q N 1.372 121.248 119.800 0.126 0.000 2.263 192 Q HA 0.384 4.724 4.340 0.001 0.000 0.289 192 Q C 0.823 177.024 176.000 0.335 0.000 1.061 192 Q CA 1.015 56.949 55.803 0.218 0.000 0.927 192 Q CB -0.148 28.733 28.738 0.239 0.000 1.154 192 Q HN 1.934 nan 8.270 nan 0.000 0.378 193 G N 3.175 112.184 108.800 0.349 0.000 2.213 193 G HA2 -0.218 3.742 3.960 0.001 0.000 0.226 193 G HA3 -0.218 3.742 3.960 0.001 0.000 0.226 193 G C 0.294 175.443 174.900 0.415 0.000 0.992 193 G CA 0.150 45.512 45.100 0.437 0.000 0.632 193 G HN 0.619 nan 8.290 nan 0.000 0.511 194 D N 1.030 121.601 120.400 0.285 0.000 2.348 194 D HA 0.192 4.832 4.640 0.001 0.000 0.211 194 D C 1.338 177.749 176.300 0.184 0.000 0.998 194 D CA 0.669 54.804 54.000 0.224 0.000 0.873 194 D CB 0.106 41.001 40.800 0.157 0.000 0.925 194 D HN 0.346 nan 8.370 nan 0.000 0.524 195 S N -0.306 115.506 115.700 0.187 0.000 2.642 195 S HA 0.234 4.704 4.470 0.001 0.000 0.308 195 S C 1.559 176.180 174.600 0.034 0.000 1.255 195 S CA 0.944 59.239 58.200 0.157 0.000 1.057 195 S CB 0.669 64.015 63.200 0.244 0.000 0.785 195 S HN 0.497 nan 8.310 nan 0.000 0.500 196 G N 2.276 111.081 108.800 0.008 0.000 2.217 196 G HA2 -0.184 3.777 3.960 0.001 0.000 0.246 196 G HA3 -0.184 3.777 3.960 0.001 0.000 0.246 196 G C 0.412 175.340 174.900 0.048 0.000 0.990 196 G CA -0.031 45.051 45.100 -0.029 0.000 0.627 196 G HN 1.126 nan 8.290 nan 0.000 0.522 197 G N 0.501 109.358 108.800 0.095 0.000 2.616 197 G HA2 0.640 4.601 3.960 0.001 0.000 0.268 197 G HA3 0.640 4.601 3.960 0.001 0.000 0.268 197 G C -2.066 172.913 174.900 0.132 0.000 1.213 197 G CA -0.395 44.776 45.100 0.119 0.000 0.926 197 G HN 0.314 nan 8.290 nan 0.000 0.523 198 P HA 0.385 nan 4.420 nan 0.000 0.284 198 P C -0.833 176.529 177.300 0.103 0.000 1.258 198 P CA -0.540 62.645 63.100 0.141 0.000 0.824 198 P CB 1.873 33.719 31.700 0.242 0.000 1.038 199 V N 2.637 122.589 119.914 0.064 0.000 2.380 199 V HA 0.243 4.363 4.120 0.001 0.000 0.286 199 V C -0.006 176.090 176.094 0.004 0.000 1.015 199 V CA -0.640 61.663 62.300 0.006 0.000 0.834 199 V CB 1.816 33.609 31.823 -0.051 0.000 1.009 199 V HN 0.241 nan 8.190 nan 0.000 0.428 200 V N 4.184 124.093 119.914 -0.008 0.000 2.384 200 V HA 0.504 4.625 4.120 0.001 0.000 0.287 200 V C -0.280 175.791 176.094 -0.038 0.000 1.020 200 V CA -0.300 61.969 62.300 -0.053 0.000 0.850 200 V CB 1.650 33.417 31.823 -0.092 0.000 0.987 200 V HN 1.001 nan 8.190 nan 0.000 0.436 201 c N 2.556 121.120 118.600 -0.061 0.000 2.431 201 c HA 0.575 5.146 4.570 0.001 0.000 0.321 201 c C 0.844 174.899 174.090 -0.058 0.000 1.202 201 c CA -0.903 55.390 56.329 -0.061 0.000 1.398 201 c CB 0.539 42.992 42.510 -0.095 0.000 2.047 201 c HN 0.975 nan 8.230 nan 0.000 0.465 202 S N 1.318 116.994 115.700 -0.040 0.000 3.614 202 S HA -0.093 4.377 4.470 0.001 0.000 0.360 202 S C 1.259 175.838 174.600 -0.036 0.000 1.023 202 S CA 1.668 59.848 58.200 -0.034 0.000 1.114 202 S CB -1.450 61.725 63.200 -0.042 0.000 0.907 202 S HN 2.536 nan 8.310 nan 0.000 0.470 203 G N -0.728 108.051 108.800 -0.036 0.000 2.168 203 G HA2 -0.338 3.623 3.960 0.001 0.000 0.263 203 G HA3 -0.338 3.623 3.960 0.001 0.000 0.263 203 G C 0.026 174.879 174.900 -0.078 0.000 0.977 203 G CA 1.003 46.077 45.100 -0.044 0.000 0.659 203 G HN 0.590 nan 8.290 nan 0.000 0.533 210 Q N 2.466 122.276 119.800 0.018 0.000 2.392 210 Q HA 0.504 4.844 4.340 0.001 0.000 0.219 210 Q C 0.551 176.702 176.000 0.251 0.000 0.895 210 Q CA 0.805 56.639 55.803 0.053 0.000 0.929 210 Q CB 1.834 30.519 28.738 -0.089 0.000 1.077 210 Q HN 0.771 nan 8.270 nan 0.000 0.532 211 G N 0.273 109.238 108.800 0.275 0.000 2.660 211 G HA2 0.671 4.631 3.960 0.001 0.000 0.294 211 G HA3 0.671 4.631 3.960 0.001 0.000 0.294 211 G C -1.318 173.702 174.900 0.199 0.000 1.369 211 G CA -0.546 44.773 45.100 0.365 0.000 0.912 211 G HN 0.011 nan 8.290 nan 0.000 0.479 212 I N 0.819 121.503 120.570 0.189 0.000 2.436 212 I HA 0.242 4.413 4.170 0.001 0.000 0.289 212 I C 0.065 176.318 176.117 0.226 0.000 1.010 212 I CA -1.090 60.308 61.300 0.164 0.000 1.098 212 I CB 2.384 40.439 38.000 0.092 0.000 1.266 212 I HN 0.143 nan 8.210 nan 0.000 0.434 213 V N 5.238 125.305 119.914 0.254 0.000 2.452 213 V HA -0.061 4.060 4.120 0.001 0.000 0.286 213 V C 0.889 177.027 176.094 0.074 0.000 0.995 213 V CA 0.825 63.234 62.300 0.181 0.000 1.116 213 V CB 0.460 32.400 31.823 0.194 0.000 0.954 213 V HN 0.987 nan 8.190 nan 0.000 0.473 214 S N 5.444 121.090 115.700 -0.090 0.000 3.142 214 S HA 0.340 4.811 4.470 0.001 0.000 0.223 214 S C 0.107 174.800 174.600 0.155 0.000 0.939 214 S CA 0.025 58.308 58.200 0.138 0.000 0.826 214 S CB 0.529 63.792 63.200 0.105 0.000 0.823 214 S HN 0.870 nan 8.310 nan 0.000 0.612 215 W N -0.044 121.095 121.300 -0.267 0.000 2.961 215 W HA 0.666 5.327 4.660 0.001 0.000 0.368 215 W C -0.300 176.042 176.519 -0.295 0.000 1.213 215 W CA -0.458 56.729 57.345 -0.264 0.000 1.173 215 W CB 0.326 29.624 29.460 -0.269 0.000 1.487 215 W HN 0.564 nan 8.180 nan 0.000 0.585 216 G N 0.114 108.949 108.800 0.058 0.000 2.427 216 G HA2 0.440 4.400 3.960 0.001 0.000 0.306 216 G HA3 0.440 4.400 3.960 0.001 0.000 0.306 216 G C -1.965 173.051 174.900 0.192 0.000 1.280 216 G CA -0.009 45.043 45.100 -0.080 0.000 0.837 216 G HN 0.754 nan 8.290 nan 0.000 0.482 220 c N 0.292 118.923 118.600 0.051 0.000 3.370 220 c HA 0.814 5.384 4.570 0.001 0.000 0.190 220 c C -0.114 174.002 174.090 0.043 0.000 1.647 220 c CA -0.391 55.965 56.329 0.046 0.000 1.277 220 c CB -1.033 41.496 42.510 0.032 0.000 2.037 220 c HN 0.714 nan 8.230 nan 0.000 0.537 221 Q N 0.552 120.380 119.800 0.047 0.000 2.938 221 Q HA 0.103 4.444 4.340 0.001 0.000 0.230 221 Q C -1.410 174.610 176.000 0.032 0.000 1.008 221 Q CA -0.574 55.251 55.803 0.036 0.000 0.925 221 Q CB 1.033 29.794 28.738 0.038 0.000 2.116 221 Q HN 0.491 nan 8.270 nan 0.000 0.515 222 K N 2.041 122.454 120.400 0.021 0.000 2.436 222 K HA 0.044 4.364 4.320 0.001 0.000 0.275 222 K C 0.341 176.938 176.600 -0.006 0.000 0.999 222 K CA 0.011 56.307 56.287 0.015 0.000 0.980 222 K CB 0.197 32.703 32.500 0.010 0.000 0.919 222 K HN 0.752 nan 8.250 nan 0.000 0.484 223 N N 1.065 119.757 118.700 -0.013 0.000 2.714 223 N HA -0.155 4.585 4.740 0.001 0.000 0.250 223 N C -1.056 174.380 175.510 -0.124 0.000 1.117 223 N CA 0.824 53.840 53.050 -0.056 0.000 0.719 223 N CB -0.120 38.332 38.487 -0.059 0.000 1.081 223 N HN 0.474 nan 8.380 nan 0.000 0.557 224 K N 0.320 120.677 120.400 -0.072 0.000 2.954 224 K HA 0.333 4.653 4.320 0.001 0.000 0.171 224 K C -2.461 174.169 176.600 0.051 0.000 1.079 224 K CA -1.076 55.167 56.287 -0.074 0.000 0.908 224 K CB 1.668 34.179 32.500 0.018 0.000 1.142 224 K HN 0.197 nan 8.250 nan 0.000 0.613 225 P HA 0.095 nan 4.420 nan 0.000 0.274 225 P C 0.488 177.827 177.300 0.065 0.000 1.256 225 P CA -0.201 62.950 63.100 0.085 0.000 0.795 225 P CB 0.751 32.494 31.700 0.073 0.000 1.038 226 G N -0.228 108.579 108.800 0.011 0.000 2.491 226 G HA2 0.403 4.364 3.960 0.001 0.000 0.242 226 G HA3 0.403 4.364 3.960 0.001 0.000 0.242 226 G C -0.616 173.972 174.900 -0.520 0.000 1.266 226 G CA -0.302 44.645 45.100 -0.254 0.000 0.844 226 G HN 0.338 nan 8.290 nan 0.000 0.571 227 V N 1.797 121.071 119.914 -1.066 0.000 2.555 227 V HA 0.494 4.614 4.120 0.001 0.000 0.302 227 V C -1.007 174.291 176.094 -1.327 0.000 1.038 227 V CA -0.685 60.914 62.300 -1.169 0.000 0.887 227 V CB 1.128 31.848 31.823 -1.839 0.000 0.991 227 V HN 0.646 nan 8.190 nan 0.000 0.434 228 Y N 0.578 120.459 120.300 -0.698 0.000 2.462 228 Y HA 0.486 5.037 4.550 0.001 0.000 0.346 228 Y C 0.754 176.365 175.900 -0.482 0.000 0.976 228 Y CA -0.880 56.828 58.100 -0.653 0.000 1.044 228 Y CB 1.939 39.726 38.460 -1.123 0.000 1.230 228 Y HN 0.559 nan 8.280 nan 0.000 0.455 229 T N 2.818 117.343 114.554 -0.048 0.000 2.888 229 T HA 0.036 4.386 4.350 0.001 0.000 0.301 229 T C 0.101 174.940 174.700 0.232 0.000 1.001 229 T CA -0.422 61.728 62.100 0.085 0.000 1.147 229 T CB 0.181 69.083 68.868 0.057 0.000 0.931 229 T HN 0.398 nan 8.240 nan 0.000 0.541 230 K N 3.977 124.599 120.400 0.371 0.000 2.150 230 K HA 0.200 4.520 4.320 0.001 0.000 0.261 230 K C 0.975 177.825 176.600 0.417 0.000 1.127 230 K CA -0.314 56.264 56.287 0.485 0.000 0.989 230 K CB -0.111 32.625 32.500 0.394 0.000 1.475 230 K HN 0.396 nan 8.250 nan 0.000 0.391 231 V N 3.072 123.213 119.914 0.379 0.000 2.469 231 V HA -0.328 3.793 4.120 0.001 0.000 0.251 231 V C 2.286 178.543 176.094 0.272 0.000 1.064 231 V CA 1.855 64.367 62.300 0.352 0.000 1.066 231 V CB -0.918 31.041 31.823 0.226 0.000 0.667 231 V HN 0.981 nan 8.190 nan 0.000 0.461 232 c N 0.108 118.802 118.600 0.156 0.000 2.422 232 c HA -0.045 4.525 4.570 0.001 0.000 0.286 232 c C 2.194 176.298 174.090 0.023 0.000 1.412 232 c CA 0.467 56.838 56.329 0.070 0.000 1.786 232 c CB -1.660 40.860 42.510 0.016 0.000 1.835 232 c HN 0.560 nan 8.230 nan 0.000 0.533 233 N N 0.015 118.693 118.700 -0.037 0.000 2.515 233 N HA 0.049 4.789 4.740 0.001 0.000 0.185 233 N C 0.595 175.861 175.510 -0.406 0.000 1.109 233 N CA 0.916 53.800 53.050 -0.276 0.000 0.903 233 N CB -0.352 37.833 38.487 -0.503 0.000 0.969 233 N HN 0.768 nan 8.380 nan 0.000 0.450 234 Y N -1.340 119.030 120.300 0.116 0.000 2.557 234 Y HA 0.266 4.816 4.550 0.001 0.000 0.247 234 Y C 1.704 177.749 175.900 0.243 0.000 1.164 234 Y CA -0.255 57.974 58.100 0.214 0.000 1.218 234 Y CB 0.312 38.923 38.460 0.250 0.000 1.210 234 Y HN -0.192 nan 8.280 nan 0.000 0.529 235 V N -0.990 119.060 119.914 0.227 0.000 2.427 235 V HA -0.250 3.871 4.120 0.001 0.000 0.248 235 V C 2.066 178.228 176.094 0.113 0.000 1.051 235 V CA 2.303 64.692 62.300 0.149 0.000 1.048 235 V CB -0.521 31.349 31.823 0.078 0.000 0.666 235 V HN 0.346 nan 8.190 nan 0.000 0.456 236 S N -1.241 114.534 115.700 0.125 0.000 2.368 236 S HA -0.239 4.232 4.470 0.001 0.000 0.224 236 S C 1.513 176.191 174.600 0.129 0.000 1.029 236 S CA 1.734 59.991 58.200 0.096 0.000 0.988 236 S CB -0.433 62.822 63.200 0.092 0.000 0.838 236 S HN 0.820 nan 8.310 nan 0.000 0.462 237 W N 2.219 123.561 121.300 0.070 0.000 2.381 237 W HA -0.010 4.651 4.660 0.001 0.000 0.301 237 W C 1.603 178.137 176.519 0.024 0.000 1.205 237 W CA 0.850 58.243 57.345 0.079 0.000 1.285 237 W CB -0.448 29.140 29.460 0.213 0.000 1.133 237 W HN 0.186 nan 8.180 nan 0.000 0.521 238 I N 0.898 121.419 120.570 -0.082 0.000 2.163 238 I HA -0.321 3.850 4.170 0.001 0.000 0.240 238 I C 2.443 178.303 176.117 -0.429 0.000 1.081 238 I CA 1.707 62.764 61.300 -0.406 0.000 1.353 238 I CB -0.590 37.348 38.000 -0.102 0.000 1.054 238 I HN -0.110 nan 8.210 nan 0.000 0.407 239 K N 0.248 120.508 120.400 -0.232 0.000 2.147 239 K HA -0.204 4.116 4.320 0.001 0.000 0.205 239 K C 2.147 178.598 176.600 -0.249 0.000 1.049 239 K CA 1.302 57.458 56.287 -0.219 0.000 0.936 239 K CB -0.107 32.326 32.500 -0.111 0.000 0.722 239 K HN 0.422 nan 8.250 nan 0.000 0.446 240 Q N -0.420 119.239 119.800 -0.235 0.000 2.137 240 Q HA -0.056 4.284 4.340 0.001 0.000 0.198 240 Q C 1.956 177.782 176.000 -0.290 0.000 0.960 240 Q CA 1.338 57.023 55.803 -0.197 0.000 0.847 240 Q CB 0.176 28.849 28.738 -0.108 0.000 0.915 240 Q HN 0.237 nan 8.270 nan 0.000 0.448 241 T N 1.901 116.160 114.554 -0.491 0.000 2.737 241 T HA -0.108 4.243 4.350 0.001 0.000 0.265 241 T C 1.962 176.305 174.700 -0.595 0.000 1.038 241 T CA 1.346 63.105 62.100 -0.569 0.000 1.144 241 T CB -0.250 68.040 68.868 -0.963 0.000 0.866 241 T HN 0.457 nan 8.240 nan 0.000 0.434 242 I N 0.238 120.319 120.570 -0.815 0.000 2.394 242 I HA 0.067 4.238 4.170 0.001 0.000 0.251 242 I C 2.525 178.389 176.117 -0.421 0.000 1.136 242 I CA 1.259 61.926 61.300 -1.055 0.000 1.425 242 I CB -0.502 36.678 38.000 -1.368 0.000 1.079 242 I HN 0.106 nan 8.210 nan 0.000 0.425 243 A N 0.617 123.265 122.820 -0.286 0.000 2.119 243 A HA 0.037 4.357 4.320 0.001 0.000 0.217 243 A C 2.185 179.727 177.584 -0.070 0.000 1.153 243 A CA 1.373 53.333 52.037 -0.128 0.000 0.692 243 A CB -0.470 18.464 19.000 -0.111 0.000 0.799 243 A HN 0.517 nan 8.150 nan 0.000 0.458 244 S N -0.041 115.604 115.700 -0.091 0.000 2.540 244 S HA 0.194 4.665 4.470 0.001 0.000 0.218 244 S C 0.406 175.020 174.600 0.022 0.000 0.977 244 S CA -0.484 57.696 58.200 -0.034 0.000 0.918 244 S CB -0.028 63.141 63.200 -0.053 0.000 0.806 244 S HN 0.588 nan 8.310 nan 0.000 0.496 245 N N 0.000 118.747 118.700 0.079 0.000 1.763 245 N HA 0.000 4.740 4.740 0.001 0.000 0.220 245 N CA 0.000 53.175 53.050 0.209 0.000 0.885 245 N CB 0.000 38.667 38.487 0.299 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667