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 3hbw_1_A DATA FIRST_RESID 64 DATA SEQUENCE PQLKGIVTKL YSRQGYHLQL QADGTIDGTK DEDSTYTLFN LIPVGLRVVA DATA SEQUENCE IQGVQTKLYL AMNSEGYLYT SELFTPECKF KESVFENYYV TYSSMIYRQQ DATA SEQUENCE QSGRGWYLGL NKEGEIMKGN HVKKNKPAAH FLPKPLKVAM YKEPSLHDL 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 64 P HA 0.000 nan 4.420 nan 0.000 0.216 64 P C 0.000 177.322 177.300 0.036 0.000 1.155 64 P CA 0.000 63.118 63.100 0.030 0.000 0.800 64 P CB 0.000 31.713 31.700 0.022 0.000 0.726 65 Q N 0.843 120.663 119.800 0.034 0.000 3.244 65 Q HA 0.480 4.833 4.340 0.022 0.000 0.249 65 Q C -1.219 174.809 176.000 0.047 0.000 0.951 65 Q CA 0.314 56.138 55.803 0.035 0.000 0.740 65 Q CB 0.441 29.189 28.738 0.018 0.000 1.334 65 Q HN 0.270 nan 8.270 nan 0.000 0.448 66 L N 0.351 121.622 121.223 0.080 0.000 2.334 66 L HA 0.566 4.919 4.340 0.022 0.000 0.275 66 L C 0.247 177.202 176.870 0.141 0.000 1.036 66 L CA -0.841 54.056 54.840 0.094 0.000 0.807 66 L CB 1.605 43.718 42.059 0.089 0.000 1.231 66 L HN 0.077 nan 8.230 nan 0.000 0.438 67 K N 0.989 121.458 120.400 0.116 0.000 2.262 67 K HA 0.554 4.887 4.320 0.022 0.000 0.282 67 K C -0.097 176.617 176.600 0.189 0.000 1.066 67 K CA -0.163 56.201 56.287 0.127 0.000 0.901 67 K CB 1.235 33.779 32.500 0.073 0.000 1.089 67 K HN 0.785 nan 8.250 nan 0.000 0.476 68 G N 2.929 111.932 108.800 0.339 0.000 3.175 68 G HA2 0.640 4.613 3.960 0.022 0.000 0.255 68 G HA3 0.640 4.613 3.960 0.022 0.000 0.255 68 G C -1.414 173.683 174.900 0.328 0.000 1.352 68 G CA -0.649 44.646 45.100 0.326 0.000 1.037 68 G HN 0.582 nan 8.290 nan 0.000 0.556 69 I N -0.453 120.272 120.570 0.257 0.000 2.686 69 I HA 0.480 4.663 4.170 0.022 0.000 0.295 69 I C -0.973 175.266 176.117 0.204 0.000 1.114 69 I CA -0.921 60.502 61.300 0.204 0.000 1.038 69 I CB 2.411 40.491 38.000 0.134 0.000 1.238 69 I HN 0.229 nan 8.210 nan 0.000 0.420 70 V N 5.910 125.935 119.914 0.185 0.000 2.406 70 V HA 0.560 4.692 4.120 0.022 0.000 0.272 70 V C 0.046 176.217 176.094 0.130 0.000 1.043 70 V CA 0.006 62.401 62.300 0.159 0.000 0.915 70 V CB 1.065 32.959 31.823 0.119 0.000 0.988 70 V HN 0.812 nan 8.190 nan 0.000 0.466 71 T N 4.886 119.529 114.554 0.148 0.000 2.802 71 T HA 0.457 4.820 4.350 0.022 0.000 0.311 71 T C -1.051 173.784 174.700 0.226 0.000 1.405 71 T CA -0.774 61.422 62.100 0.160 0.000 1.016 71 T CB 1.782 70.738 68.868 0.148 0.000 1.352 71 T HN 0.625 nan 8.240 nan 0.000 0.498 72 K N 1.660 122.204 120.400 0.239 0.000 2.123 72 K HA 0.701 5.034 4.320 0.022 0.000 0.248 72 K C -0.887 175.895 176.600 0.303 0.000 0.969 72 K CA -0.861 55.626 56.287 0.335 0.000 0.882 72 K CB 1.381 34.097 32.500 0.360 0.000 1.080 72 K HN 0.395 nan 8.250 nan 0.000 0.441 73 L N 2.864 124.269 121.223 0.304 0.000 2.345 73 L HA 0.282 4.635 4.340 0.022 0.000 0.274 73 L C -1.168 175.925 176.870 0.372 0.000 0.999 73 L CA -0.913 54.069 54.840 0.236 0.000 0.849 73 L CB 0.688 42.659 42.059 -0.146 0.000 1.220 73 L HN 0.561 nan 8.230 nan 0.000 0.422 74 Y N 3.324 123.744 120.300 0.200 0.000 2.425 74 Y HA 0.268 4.825 4.550 0.012 0.000 0.347 74 Y C 0.677 176.660 175.900 0.139 0.000 0.976 74 Y CA -0.173 57.904 58.100 -0.038 0.000 1.190 74 Y CB 1.329 39.665 38.460 -0.208 0.000 1.136 74 Y HN 0.562 nan 8.280 nan 0.000 0.517 75 S N 5.661 121.122 115.700 -0.398 0.000 2.549 75 S HA 0.090 4.573 4.470 0.022 0.000 0.283 75 S C 1.458 175.589 174.600 -0.780 0.000 1.320 75 S CA -0.405 57.437 58.200 -0.598 0.000 1.058 75 S CB 0.535 63.491 63.200 -0.407 0.000 0.882 75 S HN 0.992 nan 8.310 nan 0.000 0.498 76 R N 2.296 122.474 120.500 -0.536 0.000 2.241 76 R HA -0.048 4.305 4.340 0.022 0.000 0.224 76 R C 1.380 177.496 176.300 -0.306 0.000 1.101 76 R CA 1.212 57.104 56.100 -0.346 0.000 0.995 76 R CB -0.090 29.955 30.300 -0.425 0.000 0.870 76 R HN 0.705 nan 8.270 nan 0.000 0.463 77 Q N -0.888 118.709 119.800 -0.339 0.000 2.444 77 Q HA 0.055 4.408 4.340 0.022 0.000 0.206 77 Q C 0.921 176.838 176.000 -0.138 0.000 0.948 77 Q CA 0.951 56.650 55.803 -0.173 0.000 0.946 77 Q CB 1.018 29.698 28.738 -0.097 0.000 1.027 77 Q HN 0.619 nan 8.270 nan 0.000 0.513 78 G N 0.182 108.776 108.800 -0.345 0.000 2.159 78 G HA2 -0.250 3.723 3.960 0.022 0.000 0.227 78 G HA3 -0.250 3.723 3.960 0.022 0.000 0.227 78 G C -0.416 174.248 174.900 -0.394 0.000 0.986 78 G CA -0.280 44.637 45.100 -0.305 0.000 0.651 78 G HN 0.288 nan 8.290 nan 0.000 0.523 79 Y N 0.686 120.854 120.300 -0.220 0.000 2.446 79 Y HA 0.625 5.189 4.550 0.023 0.000 0.345 79 Y C 0.681 176.583 175.900 0.002 0.000 0.984 79 Y CA -1.005 57.099 58.100 0.007 0.000 1.058 79 Y CB 1.284 39.762 38.460 0.030 0.000 1.220 79 Y HN 0.163 nan 8.280 nan 0.000 0.455 80 H N 3.017 122.305 119.070 0.363 0.000 2.580 80 H HA 0.145 4.715 4.556 0.023 0.000 0.322 80 H C -0.510 175.013 175.328 0.326 0.000 1.082 80 H CA -0.686 55.580 56.048 0.363 0.000 1.383 80 H CB 1.791 31.756 29.762 0.339 0.000 1.450 80 H HN 0.482 nan 8.280 nan 0.000 0.505 81 L N 3.099 124.561 121.223 0.398 0.000 2.485 81 L HA 0.013 4.365 4.340 0.022 0.000 0.275 81 L C 0.181 177.323 176.870 0.453 0.000 1.207 81 L CA 0.653 55.684 54.840 0.318 0.000 0.855 81 L CB 0.416 42.506 42.059 0.051 0.000 1.114 81 L HN 0.691 nan 8.230 nan 0.000 0.485 82 Q N 3.970 123.994 119.800 0.374 0.000 2.345 82 Q HA 0.528 4.881 4.340 0.022 0.000 0.275 82 Q C -2.052 174.112 176.000 0.273 0.000 1.063 82 Q CA -0.911 55.088 55.803 0.326 0.000 0.819 82 Q CB 1.817 30.688 28.738 0.222 0.000 1.356 82 Q HN 0.590 nan 8.270 nan 0.000 0.418 83 L N 3.779 125.107 121.223 0.174 0.000 2.401 83 L HA 0.409 4.762 4.340 0.022 0.000 0.263 83 L C -1.032 175.835 176.870 -0.005 0.000 1.004 83 L CA 0.013 54.915 54.840 0.103 0.000 0.881 83 L CB 1.432 43.564 42.059 0.123 0.000 1.219 83 L HN 0.739 nan 8.230 nan 0.000 0.441 84 Q N 2.570 122.302 119.800 -0.114 0.000 2.354 84 Q HA 0.408 4.761 4.340 0.022 0.000 0.244 84 Q C 1.345 177.147 176.000 -0.329 0.000 0.969 84 Q CA 0.232 55.791 55.803 -0.407 0.000 0.885 84 Q CB 1.116 29.657 28.738 -0.330 0.000 1.241 84 Q HN 0.801 nan 8.270 nan 0.000 0.461 85 A N 2.223 124.729 122.820 -0.524 0.000 2.042 85 A HA -0.260 4.073 4.320 0.022 0.000 0.222 85 A C 1.190 178.713 177.584 -0.102 0.000 1.167 85 A CA 2.309 54.231 52.037 -0.191 0.000 0.649 85 A CB -0.669 18.244 19.000 -0.145 0.000 0.809 85 A HN 0.912 nan 8.150 nan 0.000 0.457 86 D N -3.200 117.127 120.400 -0.122 0.000 2.340 86 D HA 0.352 5.005 4.640 0.022 0.000 0.220 86 D C 1.115 177.398 176.300 -0.028 0.000 1.039 86 D CA 0.857 54.821 54.000 -0.060 0.000 0.866 86 D CB -0.237 40.525 40.800 -0.062 0.000 0.913 86 D HN 0.698 nan 8.370 nan 0.000 0.523 87 G N 0.140 108.924 108.800 -0.027 0.000 2.175 87 G HA2 -0.285 3.688 3.960 0.022 0.000 0.244 87 G HA3 -0.285 3.688 3.960 0.022 0.000 0.244 87 G C 0.503 175.420 174.900 0.028 0.000 0.982 87 G CA 0.314 45.425 45.100 0.018 0.000 0.641 87 G HN 0.718 nan 8.290 nan 0.000 0.527 88 T N -0.251 114.302 114.554 -0.001 0.000 2.907 88 T HA 0.647 5.009 4.350 0.022 0.000 0.298 88 T C 0.312 175.031 174.700 0.031 0.000 1.017 88 T CA -0.286 61.822 62.100 0.013 0.000 1.118 88 T CB 1.913 70.775 68.868 -0.011 0.000 0.948 88 T HN 0.543 nan 8.240 nan 0.000 0.531 89 I N 3.566 124.169 120.570 0.056 0.000 2.406 89 I HA 0.536 4.719 4.170 0.022 0.000 0.290 89 I C -0.497 175.658 176.117 0.062 0.000 0.999 89 I CA -0.657 60.689 61.300 0.077 0.000 1.124 89 I CB 1.493 39.545 38.000 0.086 0.000 1.289 89 I HN 0.901 nan 8.210 nan 0.000 0.441 90 D N 4.271 124.714 120.400 0.073 0.000 2.851 90 D HA 0.440 5.093 4.640 0.022 0.000 0.339 90 D C -0.798 175.550 176.300 0.079 0.000 1.347 90 D CA -0.534 53.490 54.000 0.042 0.000 0.888 90 D CB 1.054 41.855 40.800 0.001 0.000 1.431 90 D HN 0.499 nan 8.370 nan 0.000 0.509 91 G N -1.452 107.357 108.800 0.015 0.000 2.416 91 G HA2 0.554 4.526 3.960 0.022 0.000 0.329 91 G HA3 0.554 4.526 3.960 0.022 0.000 0.329 91 G C -0.980 174.035 174.900 0.191 0.000 1.173 91 G CA -0.389 44.782 45.100 0.118 0.000 0.929 91 G HN 0.521 nan 8.290 nan 0.000 0.475 92 T N -0.335 114.448 114.554 0.383 0.000 2.896 92 T HA 0.446 4.809 4.350 0.022 0.000 0.297 92 T C 0.530 175.485 174.700 0.426 0.000 1.108 92 T CA -0.687 61.641 62.100 0.379 0.000 1.004 92 T CB 1.667 70.676 68.868 0.235 0.000 1.159 92 T HN 0.369 nan 8.240 nan 0.000 0.499 93 K N 0.807 121.391 120.400 0.306 0.000 2.367 93 K HA 0.134 4.467 4.320 0.022 0.000 0.194 93 K C 0.110 176.779 176.600 0.115 0.000 1.027 93 K CA -0.156 56.252 56.287 0.203 0.000 1.075 93 K CB 0.340 32.911 32.500 0.119 0.000 0.845 93 K HN 0.411 nan 8.250 nan 0.000 0.529 94 D N 2.238 122.702 120.400 0.107 0.000 2.671 94 D HA -0.010 4.643 4.640 0.022 0.000 0.228 94 D C 1.208 177.495 176.300 -0.022 0.000 1.102 94 D CA 0.255 54.283 54.000 0.047 0.000 1.044 94 D CB 0.233 41.075 40.800 0.069 0.000 1.113 94 D HN 0.315 nan 8.370 nan 0.000 0.480 95 E N 1.325 121.450 120.200 -0.124 0.000 2.114 95 E HA -0.281 4.082 4.350 0.022 0.000 0.199 95 E C 1.692 178.187 176.600 -0.176 0.000 1.008 95 E CA 2.119 58.314 56.400 -0.341 0.000 0.810 95 E CB -1.329 28.143 29.700 -0.379 0.000 0.739 95 E HN 0.700 nan 8.360 nan 0.000 0.456 96 D N 0.016 120.360 120.400 -0.093 0.000 2.392 96 D HA 0.146 4.799 4.640 0.022 0.000 0.228 96 D C 1.377 177.647 176.300 -0.049 0.000 1.003 96 D CA 0.898 54.861 54.000 -0.062 0.000 0.917 96 D CB -0.482 40.293 40.800 -0.041 0.000 0.890 96 D HN 0.505 nan 8.370 nan 0.000 0.532 97 S N -0.094 115.589 115.700 -0.028 0.000 2.533 97 S HA 0.197 4.680 4.470 0.022 0.000 0.282 97 S C 1.918 176.471 174.600 -0.078 0.000 1.304 97 S CA 0.471 58.670 58.200 -0.002 0.000 1.063 97 S CB 0.985 64.240 63.200 0.092 0.000 0.881 97 S HN 0.526 nan 8.310 nan 0.000 0.493 98 T N 2.995 117.426 114.554 -0.205 0.000 3.072 98 T HA -0.037 4.326 4.350 0.022 0.000 0.266 98 T C 0.997 175.438 174.700 -0.431 0.000 1.127 98 T CA 0.855 62.752 62.100 -0.339 0.000 1.107 98 T CB -0.498 68.094 68.868 -0.461 0.000 0.910 98 T HN 0.741 nan 8.240 nan 0.000 0.513 99 Y N 2.472 122.713 120.300 -0.098 0.000 2.529 99 Y HA 0.199 4.761 4.550 0.020 0.000 0.290 99 Y C 2.464 178.237 175.900 -0.212 0.000 1.177 99 Y CA 0.349 58.358 58.100 -0.152 0.000 1.305 99 Y CB -0.417 37.992 38.460 -0.084 0.000 1.047 99 Y HN 0.463 nan 8.280 nan 0.000 0.522 100 T N -3.315 111.211 114.554 -0.047 0.000 3.069 100 T HA 0.246 4.609 4.350 0.022 0.000 0.252 100 T C 0.277 174.946 174.700 -0.051 0.000 1.053 100 T CA -0.061 62.066 62.100 0.045 0.000 0.964 100 T CB -0.334 68.634 68.868 0.166 0.000 1.005 100 T HN 0.031 nan 8.240 nan 0.000 0.532 101 L N 1.936 123.011 121.223 -0.247 0.000 2.290 101 L HA 0.564 4.917 4.340 0.022 0.000 0.284 101 L C -0.817 175.801 176.870 -0.419 0.000 1.078 101 L CA -0.847 53.885 54.840 -0.180 0.000 0.815 101 L CB 0.592 42.568 42.059 -0.139 0.000 1.162 101 L HN 0.139 nan 8.230 nan 0.000 0.435 102 F N 1.221 121.164 119.950 -0.011 0.000 2.577 102 F HA 0.414 4.953 4.527 0.021 0.000 0.318 102 F C 0.215 175.990 175.800 -0.042 0.000 1.065 102 F CA -0.961 57.008 58.000 -0.052 0.000 0.929 102 F CB 1.559 40.496 39.000 -0.105 0.000 1.237 102 F HN 0.363 nan 8.300 nan 0.000 0.468 103 N N 2.431 121.200 118.700 0.116 0.000 2.426 103 N HA 0.353 5.106 4.740 0.022 0.000 0.257 103 N C -1.327 174.121 175.510 -0.104 0.000 1.002 103 N CA -0.382 52.659 53.050 -0.015 0.000 0.942 103 N CB 1.664 40.061 38.487 -0.149 0.000 1.112 103 N HN 0.349 nan 8.380 nan 0.000 0.499 104 L N 4.095 125.261 121.223 -0.095 0.000 2.287 104 L HA 0.465 4.818 4.340 0.022 0.000 0.280 104 L C -0.074 176.699 176.870 -0.162 0.000 1.055 104 L CA -0.171 54.612 54.840 -0.094 0.000 0.863 104 L CB 0.291 42.342 42.059 -0.013 0.000 1.245 104 L HN 0.389 nan 8.230 nan 0.000 0.432 105 I N 5.965 126.387 120.570 -0.247 0.000 2.321 105 I HA 0.324 4.507 4.170 0.022 0.000 0.291 105 I C -1.952 174.095 176.117 -0.117 0.000 0.998 105 I CA -1.886 59.240 61.300 -0.291 0.000 1.227 105 I CB 1.440 39.172 38.000 -0.448 0.000 1.368 105 I HN 0.367 nan 8.210 nan 0.000 0.466 106 P HA 0.018 nan 4.420 nan 0.000 0.271 106 P C 0.219 177.504 177.300 -0.024 0.000 1.226 106 P CA 0.053 63.153 63.100 -0.001 0.000 0.765 106 P CB 1.312 33.029 31.700 0.028 0.000 0.835 107 V N 0.410 120.324 119.914 -0.001 0.000 3.078 107 V HA 0.715 4.848 4.120 0.022 0.000 0.344 107 V C 0.339 176.462 176.094 0.048 0.000 1.409 107 V CA 0.129 62.431 62.300 0.003 0.000 1.146 107 V CB 0.104 31.932 31.823 0.009 0.000 1.126 107 V HN 0.778 nan 8.190 nan 0.000 0.513 108 G N -0.013 108.811 108.800 0.039 0.000 2.320 108 G HA2 0.415 4.388 3.960 0.022 0.000 0.297 108 G HA3 0.415 4.388 3.960 0.022 0.000 0.297 108 G C -1.703 173.218 174.900 0.035 0.000 1.344 108 G CA -1.050 44.071 45.100 0.036 0.000 0.851 108 G HN 0.135 nan 8.290 nan 0.000 0.567 109 L N 1.664 122.904 121.223 0.028 0.000 2.565 109 L HA 0.400 4.753 4.340 0.022 0.000 0.275 109 L C 1.500 178.391 176.870 0.036 0.000 1.137 109 L CA 0.099 54.956 54.840 0.028 0.000 0.915 109 L CB -0.101 41.970 42.059 0.020 0.000 1.232 109 L HN 0.642 nan 8.230 nan 0.000 0.473 110 R N 1.247 121.775 120.500 0.046 0.000 3.641 110 R HA -0.143 4.209 4.340 0.022 0.000 0.286 110 R C -1.030 175.317 176.300 0.077 0.000 1.153 110 R CA 0.313 56.449 56.100 0.059 0.000 0.775 110 R CB -1.898 28.430 30.300 0.047 0.000 1.215 110 R HN 0.322 nan 8.270 nan 0.000 0.474 111 V N 0.761 120.723 119.914 0.081 0.000 2.487 111 V HA 0.646 4.779 4.120 0.022 0.000 0.298 111 V C 0.503 176.670 176.094 0.123 0.000 1.028 111 V CA -0.668 61.694 62.300 0.103 0.000 0.860 111 V CB 2.252 34.118 31.823 0.071 0.000 0.991 111 V HN 0.120 nan 8.190 nan 0.000 0.427 112 V N 1.801 121.825 119.914 0.182 0.000 3.074 112 V HA 1.055 5.188 4.120 0.022 0.000 0.314 112 V C -0.097 176.121 176.094 0.207 0.000 1.117 112 V CA -0.974 61.416 62.300 0.151 0.000 1.014 112 V CB 1.988 33.896 31.823 0.142 0.000 1.057 112 V HN 1.061 nan 8.190 nan 0.000 0.438 113 A N 2.589 125.476 122.820 0.113 0.000 2.324 113 A HA 0.899 5.232 4.320 0.022 0.000 0.330 113 A C -0.554 177.103 177.584 0.122 0.000 1.165 113 A CA -0.722 51.438 52.037 0.205 0.000 0.813 113 A CB 0.746 19.751 19.000 0.010 0.000 1.197 113 A HN 0.909 nan 8.150 nan 0.000 0.484 114 I N 2.173 122.831 120.570 0.147 0.000 2.405 114 I HA 0.285 4.468 4.170 0.022 0.000 0.280 114 I C -0.035 176.149 176.117 0.112 0.000 1.027 114 I CA -0.050 61.216 61.300 -0.057 0.000 1.161 114 I CB 1.339 39.071 38.000 -0.447 0.000 1.300 114 I HN 0.765 nan 8.210 nan 0.000 0.463 115 Q N 4.915 124.772 119.800 0.095 0.000 2.316 115 Q HA 0.526 4.879 4.340 0.022 0.000 0.264 115 Q C -0.069 175.958 176.000 0.044 0.000 0.987 115 Q CA -0.763 55.015 55.803 -0.042 0.000 0.852 115 Q CB 2.187 30.703 28.738 -0.370 0.000 1.287 115 Q HN 0.786 nan 8.270 nan 0.000 0.448 116 G N 2.318 111.096 108.800 -0.036 0.000 2.343 116 G HA2 0.171 4.144 3.960 0.022 0.000 0.254 116 G HA3 0.171 4.144 3.960 0.022 0.000 0.254 116 G C 0.797 175.563 174.900 -0.223 0.000 1.277 116 G CA -0.405 44.517 45.100 -0.297 0.000 0.909 116 G HN 0.609 nan 8.290 nan 0.000 0.502 117 V N 2.422 122.187 119.914 -0.247 0.000 2.295 117 V HA -0.217 3.916 4.120 0.022 0.000 0.246 117 V C 2.912 178.931 176.094 -0.125 0.000 1.049 117 V CA 2.252 64.467 62.300 -0.141 0.000 1.024 117 V CB -0.484 31.266 31.823 -0.122 0.000 0.648 117 V HN 0.700 nan 8.190 nan 0.000 0.447 118 Q N 0.439 120.146 119.800 -0.155 0.000 2.119 118 Q HA -0.144 4.209 4.340 0.022 0.000 0.201 118 Q C 2.276 178.266 176.000 -0.017 0.000 0.972 118 Q CA 2.277 58.011 55.803 -0.115 0.000 0.847 118 Q CB -0.367 28.227 28.738 -0.241 0.000 0.903 118 Q HN 0.823 nan 8.270 nan 0.000 0.433 119 T N -3.435 111.119 114.554 0.000 0.000 3.037 119 T HA 0.160 4.522 4.350 0.022 0.000 0.251 119 T C 0.577 175.256 174.700 -0.036 0.000 1.079 119 T CA 0.288 62.397 62.100 0.014 0.000 1.067 119 T CB 0.247 69.133 68.868 0.031 0.000 0.948 119 T HN 0.121 nan 8.240 nan 0.000 0.496 120 K N 0.274 120.620 120.400 -0.089 0.000 3.500 120 K HA -0.112 4.221 4.320 0.022 0.000 0.313 120 K C -0.123 176.334 176.600 -0.238 0.000 1.338 120 K CA 0.399 56.596 56.287 -0.150 0.000 0.963 120 K CB -2.433 30.019 32.500 -0.081 0.000 1.267 120 K HN 0.508 nan 8.250 nan 0.000 0.448 121 L N 1.054 122.187 121.223 -0.151 0.000 2.395 121 L HA 0.273 4.626 4.340 0.022 0.000 0.269 121 L C 0.701 177.482 176.870 -0.148 0.000 1.133 121 L CA -0.583 54.199 54.840 -0.097 0.000 0.812 121 L CB 0.227 42.294 42.059 0.013 0.000 1.125 121 L HN -0.093 nan 8.230 nan 0.000 0.452 122 Y N 2.171 122.527 120.300 0.092 0.000 2.334 122 Y HA 0.402 4.965 4.550 0.021 0.000 0.328 122 Y C 0.270 176.203 175.900 0.056 0.000 1.130 122 Y CA -0.649 57.514 58.100 0.106 0.000 1.163 122 Y CB 0.981 39.542 38.460 0.167 0.000 1.207 122 Y HN 0.307 nan 8.280 nan 0.000 0.471 123 L N 3.015 124.368 121.223 0.217 0.000 2.395 123 L HA 0.685 5.038 4.340 0.022 0.000 0.269 123 L C 0.092 177.078 176.870 0.193 0.000 1.133 123 L CA -0.457 54.445 54.840 0.104 0.000 0.812 123 L CB 0.740 42.767 42.059 -0.053 0.000 1.125 123 L HN 0.794 nan 8.230 nan 0.000 0.452 124 A N 4.003 126.800 122.820 -0.040 0.000 2.609 124 A HA 0.756 5.089 4.320 0.022 0.000 0.291 124 A C -1.244 176.285 177.584 -0.091 0.000 1.096 124 A CA -0.599 51.328 52.037 -0.184 0.000 0.684 124 A CB 2.146 20.741 19.000 -0.674 0.000 1.282 124 A HN 0.700 nan 8.150 nan 0.000 0.412 125 M N 2.334 121.998 119.600 0.107 0.000 2.259 125 M HA 0.385 4.878 4.480 0.022 0.000 0.304 125 M C -0.801 175.815 176.300 0.526 0.000 1.019 125 M CA -0.633 54.877 55.300 0.350 0.000 0.922 125 M CB 1.453 34.238 32.600 0.309 0.000 1.600 125 M HN 1.016 nan 8.290 nan 0.000 0.433 126 N N 1.934 120.960 118.700 0.543 0.000 2.405 126 N HA 0.260 5.013 4.740 0.022 0.000 0.269 126 N C 0.561 176.048 175.510 -0.037 0.000 1.249 126 N CA -0.089 53.168 53.050 0.345 0.000 0.974 126 N CB 0.345 38.910 38.487 0.131 0.000 1.204 126 N HN 0.615 nan 8.380 nan 0.000 0.565 127 S N -1.807 113.629 115.700 -0.440 0.000 2.500 127 S HA -0.118 4.365 4.470 0.022 0.000 0.239 127 S C 0.738 175.210 174.600 -0.213 0.000 0.989 127 S CA 0.801 58.419 58.200 -0.971 0.000 0.951 127 S CB -0.631 62.225 63.200 -0.574 0.000 0.759 127 S HN 0.699 nan 8.310 nan 0.000 0.523 128 E N 0.455 120.632 120.200 -0.038 0.000 2.474 128 E HA 0.322 4.685 4.350 0.022 0.000 0.195 128 E C 1.215 177.638 176.600 -0.296 0.000 1.039 128 E CA 0.178 56.563 56.400 -0.025 0.000 0.881 128 E CB 0.137 29.918 29.700 0.134 0.000 0.970 128 E HN 0.669 nan 8.360 nan 0.000 0.486 129 G N 0.844 109.537 108.800 -0.178 0.000 2.175 129 G HA2 -0.291 3.682 3.960 0.022 0.000 0.244 129 G HA3 -0.291 3.682 3.960 0.022 0.000 0.244 129 G C -0.217 174.496 174.900 -0.311 0.000 0.982 129 G CA -0.234 44.589 45.100 -0.463 0.000 0.641 129 G HN 0.250 nan 8.290 nan 0.000 0.527 130 Y N -0.282 120.004 120.300 -0.024 0.000 2.309 130 Y HA 0.601 5.164 4.550 0.022 0.000 0.327 130 Y C 0.891 176.913 175.900 0.203 0.000 1.172 130 Y CA -0.835 57.292 58.100 0.044 0.000 1.280 130 Y CB 0.888 39.364 38.460 0.027 0.000 1.234 130 Y HN 0.091 nan 8.280 nan 0.000 0.512 131 L N 4.824 126.250 121.223 0.339 0.000 2.312 131 L HA 0.331 4.684 4.340 0.022 0.000 0.281 131 L C -0.520 176.566 176.870 0.359 0.000 1.070 131 L CA -0.474 54.551 54.840 0.308 0.000 0.805 131 L CB 0.077 42.255 42.059 0.198 0.000 1.174 131 L HN 0.625 nan 8.230 nan 0.000 0.434 132 Y N -0.911 119.491 120.300 0.169 0.000 2.689 132 Y HA 0.810 5.373 4.550 0.021 0.000 0.333 132 Y C -0.509 175.478 175.900 0.145 0.000 1.190 132 Y CA -1.349 56.829 58.100 0.129 0.000 1.063 132 Y CB 1.156 39.678 38.460 0.104 0.000 1.294 132 Y HN 0.505 nan 8.280 nan 0.000 0.466 133 T N -0.373 114.269 114.554 0.146 0.000 2.829 133 T HA 0.616 4.979 4.350 0.022 0.000 0.282 133 T C -0.566 174.224 174.700 0.151 0.000 0.990 133 T CA -0.656 61.486 62.100 0.070 0.000 1.028 133 T CB 1.475 70.406 68.868 0.105 0.000 0.951 133 T HN 0.817 nan 8.240 nan 0.000 0.460 134 S N 0.973 116.744 115.700 0.119 0.000 2.500 134 S HA 0.315 4.798 4.470 0.022 0.000 0.301 134 S C 0.814 175.579 174.600 0.274 0.000 1.092 134 S CA -0.766 57.565 58.200 0.219 0.000 1.030 134 S CB 1.368 64.673 63.200 0.175 0.000 1.031 134 S HN 0.804 nan 8.310 nan 0.000 0.483 135 E N 2.910 123.243 120.200 0.221 0.000 2.112 135 E HA 0.101 4.464 4.350 0.022 0.000 0.190 135 E C -0.042 176.741 176.600 0.305 0.000 0.979 135 E CA 0.639 57.163 56.400 0.206 0.000 0.814 135 E CB 0.071 29.843 29.700 0.119 0.000 0.762 135 E HN 0.533 nan 8.360 nan 0.000 0.460 136 L N 1.013 122.373 121.223 0.229 0.000 2.343 136 L HA 0.290 4.643 4.340 0.022 0.000 0.275 136 L C -0.241 176.730 176.870 0.169 0.000 1.056 136 L CA -1.023 53.936 54.840 0.198 0.000 0.804 136 L CB 0.794 42.831 42.059 -0.037 0.000 1.203 136 L HN -0.005 nan 8.230 nan 0.000 0.440 137 F N 2.468 122.362 119.950 -0.093 0.000 2.444 137 F HA 0.375 4.915 4.527 0.021 0.000 0.360 137 F C 0.466 176.186 175.800 -0.133 0.000 1.106 137 F CA -0.452 57.268 58.000 -0.466 0.000 1.170 137 F CB 0.620 39.241 39.000 -0.632 0.000 1.113 137 F HN 0.535 nan 8.300 nan 0.000 0.521 138 T N 3.220 117.345 114.554 -0.715 0.000 2.858 138 T HA 0.500 4.863 4.350 0.022 0.000 0.285 138 T C -2.367 171.908 174.700 -0.709 0.000 1.052 138 T CA -1.982 59.788 62.100 -0.550 0.000 1.009 138 T CB 1.777 70.530 68.868 -0.191 0.000 1.241 138 T HN 0.196 nan 8.240 nan 0.000 0.542 139 P HA 0.011 nan 4.420 nan 0.000 0.219 139 P C 0.956 178.041 177.300 -0.358 0.000 1.146 139 P CA 0.968 63.834 63.100 -0.389 0.000 0.808 139 P CB 0.017 31.553 31.700 -0.274 0.000 0.779 140 E N -1.825 118.222 120.200 -0.255 0.000 2.511 140 E HA -0.044 4.319 4.350 0.022 0.000 0.196 140 E C 0.809 177.254 176.600 -0.258 0.000 1.066 140 E CA 0.295 56.588 56.400 -0.178 0.000 0.871 140 E CB -0.355 29.404 29.700 0.098 0.000 0.863 140 E HN 0.296 nan 8.360 nan 0.000 0.520 141 C N 0.864 119.991 119.300 -0.288 0.000 2.791 141 C HA 0.155 4.628 4.460 0.022 0.000 0.270 141 C C 0.773 175.769 174.990 0.009 0.000 1.257 141 C CA -0.409 58.549 59.018 -0.100 0.000 1.699 141 C CB -0.589 27.112 27.740 -0.064 0.000 1.904 141 C HN 0.147 nan 8.230 nan 0.000 0.603 142 K N 0.934 121.208 120.400 -0.209 0.000 2.234 142 K HA 0.469 4.802 4.320 0.022 0.000 0.282 142 K C -1.163 175.261 176.600 -0.293 0.000 1.039 142 K CA 0.283 56.530 56.287 -0.067 0.000 0.928 142 K CB 0.678 33.127 32.500 -0.085 0.000 1.039 142 K HN 0.146 nan 8.250 nan 0.000 0.470 143 F N 1.901 121.888 119.950 0.061 0.000 2.518 143 F HA 0.270 4.811 4.527 0.022 0.000 0.323 143 F C 0.341 176.198 175.800 0.093 0.000 1.129 143 F CA -0.918 57.127 58.000 0.076 0.000 0.920 143 F CB 1.706 40.784 39.000 0.131 0.000 1.160 143 F HN 0.266 nan 8.300 nan 0.000 0.440 144 K N 3.427 123.937 120.400 0.184 0.000 2.339 144 K HA 0.180 4.513 4.320 0.022 0.000 0.286 144 K C -0.448 176.240 176.600 0.148 0.000 1.050 144 K CA -0.152 56.205 56.287 0.117 0.000 0.956 144 K CB 0.570 33.087 32.500 0.028 0.000 0.990 144 K HN 0.684 nan 8.250 nan 0.000 0.475 145 E N 2.068 122.335 120.200 0.112 0.000 2.200 145 E HA 0.169 4.532 4.350 0.022 0.000 0.283 145 E C -1.089 175.506 176.600 -0.008 0.000 1.015 145 E CA -0.400 55.996 56.400 -0.006 0.000 0.819 145 E CB 1.686 31.411 29.700 0.042 0.000 1.081 145 E HN 0.445 nan 8.360 nan 0.000 0.397 146 S N 1.521 117.200 115.700 -0.034 0.000 2.557 146 S HA 0.270 4.753 4.470 0.022 0.000 0.291 146 S C -0.345 174.290 174.600 0.059 0.000 1.116 146 S CA -0.950 57.282 58.200 0.053 0.000 0.992 146 S CB 1.524 64.813 63.200 0.148 0.000 1.028 146 S HN 0.417 nan 8.310 nan 0.000 0.484 147 V N 1.408 121.358 119.914 0.061 0.000 2.614 147 V HA 0.700 4.833 4.120 0.022 0.000 0.291 147 V C -0.668 175.498 176.094 0.120 0.000 1.049 147 V CA -0.264 62.074 62.300 0.064 0.000 1.038 147 V CB 0.301 32.126 31.823 0.002 0.000 0.980 147 V HN 0.731 nan 8.190 nan 0.000 0.481 148 F N 2.785 122.717 119.950 -0.029 0.000 2.539 148 F HA 0.509 5.044 4.527 0.013 0.000 0.318 148 F C 0.614 176.381 175.800 -0.054 0.000 1.135 148 F CA -0.560 57.393 58.000 -0.078 0.000 0.915 148 F CB 1.558 40.439 39.000 -0.198 0.000 1.176 148 F HN 0.908 nan 8.300 nan 0.000 0.440 149 E N 4.395 124.215 120.200 -0.633 0.000 2.297 149 E HA -0.388 3.975 4.350 0.022 0.000 0.228 149 E C 0.449 176.877 176.600 -0.286 0.000 1.213 149 E CA 1.060 57.236 56.400 -0.373 0.000 0.712 149 E CB -1.018 28.602 29.700 -0.134 0.000 1.202 149 E HN 0.964 nan 8.360 nan 0.000 0.376 150 N N -2.930 115.552 118.700 -0.363 0.000 1.922 150 N HA -0.342 4.411 4.740 0.022 0.000 0.219 150 N C 0.742 175.888 175.510 -0.606 0.000 0.931 150 N CA 2.653 55.366 53.050 -0.562 0.000 3.603 150 N CB -1.293 36.652 38.487 -0.904 0.000 0.737 150 N HN 0.476 nan 8.380 nan 0.000 0.353 151 Y N -1.880 118.320 120.300 -0.166 0.000 2.481 151 Y HA 0.337 4.898 4.550 0.019 0.000 0.258 151 Y C 0.347 176.084 175.900 -0.273 0.000 1.103 151 Y CA -0.251 57.689 58.100 -0.267 0.000 1.287 151 Y CB 0.231 38.434 38.460 -0.427 0.000 1.108 151 Y HN 0.061 nan 8.280 nan 0.000 0.529 152 Y N 0.348 120.741 120.300 0.155 0.000 2.432 152 Y HA 0.489 5.047 4.550 0.014 0.000 0.322 152 Y C 0.191 176.162 175.900 0.118 0.000 1.246 152 Y CA -2.037 56.156 58.100 0.155 0.000 1.268 152 Y CB 1.095 39.620 38.460 0.110 0.000 1.276 152 Y HN -0.279 nan 8.280 nan 0.000 0.499 153 V N -1.579 118.527 119.914 0.320 0.000 2.925 153 V HA 0.906 5.039 4.120 0.022 0.000 0.311 153 V C -0.600 175.526 176.094 0.053 0.000 1.104 153 V CA -0.835 61.521 62.300 0.093 0.000 0.954 153 V CB 1.454 33.241 31.823 -0.060 0.000 1.022 153 V HN 0.861 nan 8.190 nan 0.000 0.427 154 T N 0.440 114.939 114.554 -0.091 0.000 2.908 154 T HA 0.808 5.171 4.350 0.022 0.000 0.290 154 T C -1.360 173.195 174.700 -0.242 0.000 1.034 154 T CA -0.543 61.595 62.100 0.063 0.000 1.010 154 T CB 1.758 70.790 68.868 0.274 0.000 1.068 154 T HN 0.743 nan 8.240 nan 0.000 0.481 155 Y N 0.954 121.467 120.300 0.354 0.000 2.338 155 Y HA 0.607 5.169 4.550 0.020 0.000 0.333 155 Y C 0.452 176.525 175.900 0.288 0.000 0.968 155 Y CA -0.752 57.488 58.100 0.232 0.000 1.123 155 Y CB 2.238 40.662 38.460 -0.060 0.000 1.165 155 Y HN 1.038 nan 8.280 nan 0.000 0.452 156 S N 0.422 116.263 115.700 0.235 0.000 2.599 156 S HA 0.617 5.100 4.470 0.022 0.000 0.294 156 S C -0.421 174.145 174.600 -0.057 0.000 1.094 156 S CA -1.089 57.029 58.200 -0.136 0.000 0.931 156 S CB 1.758 64.413 63.200 -0.908 0.000 1.093 156 S HN 0.558 nan 8.310 nan 0.000 0.488 157 S N 0.951 116.568 115.700 -0.137 0.000 2.560 157 S HA 0.162 4.645 4.470 0.022 0.000 0.284 157 S C 0.930 175.357 174.600 -0.288 0.000 1.327 157 S CA -0.469 57.566 58.200 -0.274 0.000 1.055 157 S CB -0.071 63.063 63.200 -0.110 0.000 0.868 157 S HN 0.686 nan 8.310 nan 0.000 0.506 158 M N 4.065 123.462 119.600 -0.338 0.000 2.510 158 M HA 0.150 4.643 4.480 0.022 0.000 0.256 158 M C 1.378 177.479 176.300 -0.332 0.000 1.132 158 M CA 0.787 55.923 55.300 -0.273 0.000 1.105 158 M CB -0.648 31.814 32.600 -0.230 0.000 1.375 158 M HN 0.872 nan 8.290 nan 0.000 0.477 159 I N -4.392 115.882 120.570 -0.493 0.000 4.323 159 I HA 0.156 4.339 4.170 0.022 0.000 0.328 159 I C -0.440 175.244 176.117 -0.723 0.000 1.310 159 I CA -0.224 60.701 61.300 -0.624 0.000 1.186 159 I CB 0.373 37.896 38.000 -0.795 0.000 1.130 159 I HN -0.176 nan 8.210 nan 0.000 0.411 160 Y N 3.450 123.500 120.300 -0.417 0.000 2.429 160 Y HA 0.776 5.339 4.550 0.021 0.000 0.342 160 Y C 0.182 175.442 175.900 -1.067 0.000 1.004 160 Y CA -1.373 56.263 58.100 -0.773 0.000 1.075 160 Y CB 1.276 39.183 38.460 -0.921 0.000 1.214 160 Y HN 0.180 nan 8.280 nan 0.000 0.455 161 R N -0.200 119.641 120.500 -1.098 0.000 2.752 161 R HA 0.386 4.739 4.340 0.022 0.000 0.277 161 R C -1.553 174.472 176.300 -0.458 0.000 1.024 161 R CA -1.250 54.316 56.100 -0.888 0.000 0.866 161 R CB 0.930 31.025 30.300 -0.341 0.000 1.278 161 R HN 0.348 nan 8.270 nan 0.000 0.473 162 Q N 1.017 120.834 119.800 0.029 0.000 2.274 162 Q HA 0.034 4.387 4.340 0.022 0.000 0.280 162 Q C 1.096 177.137 176.000 0.070 0.000 1.047 162 Q CA 1.170 57.097 55.803 0.206 0.000 0.907 162 Q CB 1.291 30.175 28.738 0.245 0.000 1.171 162 Q HN 0.861 nan 8.270 nan 0.000 0.381 163 Q N 2.507 122.352 119.800 0.075 0.000 2.364 163 Q HA -0.152 4.201 4.340 0.022 0.000 0.207 163 Q C 1.841 177.864 176.000 0.038 0.000 0.970 163 Q CA 1.987 57.812 55.803 0.036 0.000 0.888 163 Q CB -0.661 28.101 28.738 0.041 0.000 0.951 163 Q HN 0.814 nan 8.270 nan 0.000 0.469 164 Q N -0.092 119.743 119.800 0.057 0.000 2.178 164 Q HA 0.056 4.408 4.340 0.022 0.000 0.195 164 Q C 2.414 178.441 176.000 0.044 0.000 0.960 164 Q CA 1.933 57.765 55.803 0.047 0.000 0.843 164 Q CB -0.350 28.419 28.738 0.053 0.000 0.927 164 Q HN 1.126 nan 8.270 nan 0.000 0.487 165 S N -2.765 112.970 115.700 0.059 0.000 2.492 165 S HA 0.432 4.915 4.470 0.022 0.000 0.218 165 S C 1.844 176.475 174.600 0.051 0.000 1.016 165 S CA 1.181 59.414 58.200 0.055 0.000 0.916 165 S CB 0.569 63.810 63.200 0.068 0.000 0.791 165 S HN 1.862 nan 8.310 nan 0.000 0.513 166 G N 0.867 109.696 108.800 0.049 0.000 2.157 166 G HA2 -0.151 3.822 3.960 0.022 0.000 0.248 166 G HA3 -0.151 3.822 3.960 0.022 0.000 0.248 166 G C 0.312 175.244 174.900 0.053 0.000 0.979 166 G CA 0.167 45.283 45.100 0.025 0.000 0.650 166 G HN 1.033 nan 8.290 nan 0.000 0.529 167 R N 0.692 121.257 120.500 0.107 0.000 2.522 167 R HA 0.623 4.976 4.340 0.022 0.000 0.284 167 R C 1.259 177.695 176.300 0.226 0.000 1.032 167 R CA 1.057 57.262 56.100 0.175 0.000 1.049 167 R CB -0.137 30.279 30.300 0.194 0.000 0.956 167 R HN 1.837 nan 8.270 nan 0.000 0.422 168 G N 0.602 109.563 108.800 0.268 0.000 2.667 168 G HA2 0.401 4.374 3.960 0.022 0.000 0.250 168 G HA3 0.401 4.374 3.960 0.022 0.000 0.250 168 G C -0.831 174.351 174.900 0.470 0.000 1.212 168 G CA -0.549 44.663 45.100 0.188 0.000 0.874 168 G HN 0.706 nan 8.290 nan 0.000 0.561 169 W N -0.157 121.118 121.300 -0.041 0.000 2.478 169 W HA 0.604 5.277 4.660 0.022 0.000 0.318 169 W C -1.038 175.454 176.519 -0.045 0.000 1.062 169 W CA -1.176 56.206 57.345 0.063 0.000 1.210 169 W CB 0.680 30.167 29.460 0.045 0.000 1.325 169 W HN 0.314 nan 8.180 nan 0.000 0.496 170 Y N 2.208 122.682 120.300 0.290 0.000 2.562 170 Y HA 0.478 5.043 4.550 0.026 0.000 0.343 170 Y C -0.043 176.007 175.900 0.250 0.000 1.025 170 Y CA -1.606 56.656 58.100 0.269 0.000 1.082 170 Y CB 1.154 39.725 38.460 0.186 0.000 1.264 170 Y HN 0.143 nan 8.280 nan 0.000 0.478 171 L N 1.867 123.369 121.223 0.466 0.000 2.367 171 L HA 0.720 5.072 4.340 0.022 0.000 0.275 171 L C 0.063 177.173 176.870 0.399 0.000 1.129 171 L CA 0.576 55.613 54.840 0.328 0.000 0.839 171 L CB -0.124 42.008 42.059 0.120 0.000 1.133 171 L HN 0.705 nan 8.230 nan 0.000 0.453 172 G N 5.145 114.110 108.800 0.274 0.000 2.698 172 G HA2 0.572 4.545 3.960 0.022 0.000 0.293 172 G HA3 0.572 4.545 3.960 0.022 0.000 0.293 172 G C -2.044 172.915 174.900 0.098 0.000 1.437 172 G CA -0.787 44.417 45.100 0.173 0.000 0.852 172 G HN 0.658 nan 8.290 nan 0.000 0.499 173 L N 1.484 122.702 121.223 -0.009 0.000 2.365 173 L HA 0.408 4.761 4.340 0.022 0.000 0.273 173 L C 0.022 176.838 176.870 -0.091 0.000 1.000 173 L CA -1.253 53.568 54.840 -0.031 0.000 0.819 173 L CB 2.244 44.298 42.059 -0.008 0.000 1.284 173 L HN 0.788 nan 8.230 nan 0.000 0.418 174 N N 1.829 120.481 118.700 -0.080 0.000 2.322 174 N HA 0.116 4.869 4.740 0.022 0.000 0.270 174 N C 0.362 175.837 175.510 -0.059 0.000 1.286 174 N CA -0.384 52.619 53.050 -0.078 0.000 0.948 174 N CB 0.470 38.919 38.487 -0.063 0.000 1.164 174 N HN 0.395 nan 8.380 nan 0.000 0.551 175 K N -1.056 119.326 120.400 -0.030 0.000 2.362 175 K HA -0.023 4.310 4.320 0.022 0.000 0.200 175 K C 0.472 177.135 176.600 0.105 0.000 1.046 175 K CA 0.888 57.198 56.287 0.039 0.000 0.952 175 K CB 0.048 32.557 32.500 0.017 0.000 0.753 175 K HN 0.493 nan 8.250 nan 0.000 0.466 176 E N -0.250 119.935 120.200 -0.025 0.000 2.479 176 E HA 0.030 4.392 4.350 0.022 0.000 0.193 176 E C 0.679 176.970 176.600 -0.515 0.000 1.049 176 E CA 0.205 56.545 56.400 -0.101 0.000 0.870 176 E CB 0.778 30.432 29.700 -0.075 0.000 0.944 176 E HN 0.436 nan 8.360 nan 0.000 0.492 177 G N 2.240 110.663 108.800 -0.629 0.000 2.176 177 G HA2 -0.288 3.685 3.960 0.022 0.000 0.252 177 G HA3 -0.288 3.685 3.960 0.022 0.000 0.252 177 G C -0.159 174.483 174.900 -0.430 0.000 1.024 177 G CA 0.344 44.866 45.100 -0.963 0.000 0.755 177 G HN 0.287 nan 8.290 nan 0.000 0.507 178 E N -0.787 119.273 120.200 -0.235 0.000 2.204 178 E HA 0.568 4.931 4.350 0.022 0.000 0.276 178 E C 0.104 176.674 176.600 -0.050 0.000 0.974 178 E CA -1.215 55.115 56.400 -0.115 0.000 0.815 178 E CB 1.922 31.573 29.700 -0.081 0.000 1.119 178 E HN 0.181 nan 8.360 nan 0.000 0.393 179 I N 2.641 123.208 120.570 -0.006 0.000 2.648 179 I HA -0.013 4.170 4.170 0.022 0.000 0.284 179 I C -0.428 175.708 176.117 0.032 0.000 1.153 179 I CA 0.816 62.136 61.300 0.033 0.000 1.426 179 I CB 0.151 38.188 38.000 0.061 0.000 1.381 179 I HN 0.520 nan 8.210 nan 0.000 0.571 180 M N 6.468 126.086 119.600 0.029 0.000 2.654 180 M HA 0.420 4.912 4.480 0.022 0.000 0.310 180 M C 0.049 176.319 176.300 -0.050 0.000 1.211 180 M CA -0.869 54.434 55.300 0.006 0.000 0.947 180 M CB 1.217 33.822 32.600 0.008 0.000 1.647 180 M HN 0.352 nan 8.290 nan 0.000 0.481 181 K N 0.637 120.929 120.400 -0.181 0.000 2.350 181 K HA 0.147 4.480 4.320 0.022 0.000 0.279 181 K C 1.118 177.490 176.600 -0.381 0.000 1.027 181 K CA -0.003 56.011 56.287 -0.455 0.000 0.969 181 K CB 0.829 32.756 32.500 -0.956 0.000 0.954 181 K HN 0.935 nan 8.250 nan 0.000 0.474 182 G N 3.007 111.612 108.800 -0.325 0.000 2.469 182 G HA2 -0.338 3.635 3.960 0.022 0.000 0.219 182 G HA3 -0.338 3.635 3.960 0.022 0.000 0.219 182 G C 1.030 175.721 174.900 -0.348 0.000 1.150 182 G CA 1.384 46.391 45.100 -0.155 0.000 0.763 182 G HN 0.879 nan 8.290 nan 0.000 0.561 183 N N -1.303 116.812 118.700 -0.974 0.000 2.571 183 N HA 0.017 4.770 4.740 0.022 0.000 0.189 183 N C 1.540 176.900 175.510 -0.250 0.000 1.154 183 N CA 0.765 53.252 53.050 -0.938 0.000 0.907 183 N CB -0.427 37.254 38.487 -1.345 0.000 0.977 183 N HN 0.579 nan 8.380 nan 0.000 0.449 184 H N -1.084 117.824 119.070 -0.271 0.000 2.648 184 H HA 0.259 4.828 4.556 0.021 0.000 0.265 184 H C -0.349 174.914 175.328 -0.108 0.000 0.961 184 H CA -0.524 55.424 56.048 -0.168 0.000 1.185 184 H CB 0.927 30.585 29.762 -0.173 0.000 1.449 184 H HN 0.055 nan 8.280 nan 0.000 0.523 185 V N 2.796 122.735 119.914 0.043 0.000 2.364 185 V HA 0.112 4.245 4.120 0.022 0.000 0.272 185 V C 0.047 176.128 176.094 -0.021 0.000 1.036 185 V CA -0.503 61.802 62.300 0.008 0.000 0.880 185 V CB 1.234 33.099 31.823 0.070 0.000 0.991 185 V HN 0.199 nan 8.190 nan 0.000 0.460 186 K N 3.401 123.711 120.400 -0.149 0.000 2.130 186 K HA 0.336 4.669 4.320 0.022 0.000 0.268 186 K C 1.031 177.336 176.600 -0.492 0.000 0.983 186 K CA -0.655 55.496 56.287 -0.227 0.000 0.893 186 K CB 1.653 34.064 32.500 -0.148 0.000 1.066 186 K HN 0.467 nan 8.250 nan 0.000 0.450 187 K N 1.914 121.905 120.400 -0.681 0.000 2.152 187 K HA -0.184 4.149 4.320 0.022 0.000 0.206 187 K C 0.964 177.215 176.600 -0.583 0.000 1.048 187 K CA 1.889 57.691 56.287 -0.808 0.000 0.933 187 K CB 0.086 32.245 32.500 -0.568 0.000 0.721 187 K HN 0.589 nan 8.250 nan 0.000 0.447 188 N N -0.053 118.428 118.700 -0.365 0.000 2.336 188 N HA -0.018 4.735 4.740 0.022 0.000 0.189 188 N C -0.129 175.205 175.510 -0.294 0.000 1.113 188 N CA 0.249 53.145 53.050 -0.257 0.000 0.858 188 N CB -0.101 38.420 38.487 0.056 0.000 0.970 188 N HN 0.016 nan 8.380 nan 0.000 0.471 189 K N 1.144 121.239 120.400 -0.508 0.000 2.130 189 K HA 0.451 4.784 4.320 0.022 0.000 0.268 189 K C -2.026 173.975 176.600 -0.998 0.000 0.983 189 K CA -1.912 54.066 56.287 -0.516 0.000 0.893 189 K CB 0.485 32.772 32.500 -0.356 0.000 1.066 189 K HN -0.127 nan 8.250 nan 0.000 0.450 190 P HA -0.239 nan 4.420 nan 0.000 0.217 190 P C 1.391 178.267 177.300 -0.706 0.000 1.148 190 P CA 1.883 64.558 63.100 -0.709 0.000 0.828 190 P CB 0.242 31.745 31.700 -0.328 0.000 0.783 191 A N -0.039 122.458 122.820 -0.537 0.000 1.986 191 A HA -0.162 4.171 4.320 0.022 0.000 0.220 191 A C 2.206 179.506 177.584 -0.473 0.000 1.171 191 A CA 2.119 53.910 52.037 -0.411 0.000 0.640 191 A CB -1.465 17.376 19.000 -0.265 0.000 0.811 191 A HN 0.248 nan 8.150 nan 0.000 0.451 192 A N -1.231 121.244 122.820 -0.575 0.000 2.218 192 A HA 0.188 4.521 4.320 0.022 0.000 0.209 192 A C 0.604 178.019 177.584 -0.281 0.000 1.168 192 A CA -0.210 51.616 52.037 -0.351 0.000 0.804 192 A CB -0.441 18.326 19.000 -0.388 0.000 0.834 192 A HN 0.723 nan 8.150 nan 0.000 0.482 193 H N -1.448 117.297 119.070 -0.542 0.000 2.562 193 H HA 0.498 5.063 4.556 0.015 0.000 0.314 193 H C -1.378 173.604 175.328 -0.577 0.000 1.079 193 H CA -0.405 55.357 56.048 -0.476 0.000 1.349 193 H CB 0.627 29.961 29.762 -0.712 0.000 1.432 193 H HN 0.305 nan 8.280 nan 0.000 0.479 194 F N 2.291 122.399 119.950 0.263 0.000 2.540 194 F HA 0.201 4.747 4.527 0.031 0.000 0.317 194 F C -0.574 175.486 175.800 0.432 0.000 1.104 194 F CA -1.059 57.115 58.000 0.291 0.000 0.913 194 F CB 1.598 40.771 39.000 0.289 0.000 1.170 194 F HN 0.326 nan 8.300 nan 0.000 0.450 195 L N 6.978 128.552 121.223 0.586 0.000 2.264 195 L HA 0.576 4.929 4.340 0.022 0.000 0.287 195 L C -2.474 174.613 176.870 0.362 0.000 1.039 195 L CA -2.409 52.688 54.840 0.428 0.000 0.829 195 L CB 0.430 42.736 42.059 0.412 0.000 1.211 195 L HN 0.191 nan 8.230 nan 0.000 0.427 196 P HA 0.140 nan 4.420 nan 0.000 0.276 196 P C -1.338 176.078 177.300 0.193 0.000 1.230 196 P CA -0.162 63.086 63.100 0.246 0.000 0.776 196 P CB 0.549 32.381 31.700 0.221 0.000 0.888 197 K N 4.027 124.545 120.400 0.195 0.000 2.562 197 K HA 0.363 4.696 4.320 0.022 0.000 0.206 197 K C -2.514 174.168 176.600 0.137 0.000 1.033 197 K CA -1.870 54.510 56.287 0.155 0.000 1.029 197 K CB 0.894 33.503 32.500 0.182 0.000 1.393 197 K HN 0.316 nan 8.250 nan 0.000 0.539 198 P HA -0.078 nan 4.420 nan 0.000 0.267 198 P C 0.094 177.441 177.300 0.079 0.000 1.200 198 P CA -0.226 62.933 63.100 0.099 0.000 0.772 198 P CB 0.632 32.385 31.700 0.088 0.000 0.855 199 L N 2.792 124.060 121.223 0.074 0.000 2.433 199 L HA 0.330 4.683 4.340 0.022 0.000 0.200 199 L C 0.194 177.089 176.870 0.042 0.000 1.059 199 L CA 1.619 56.490 54.840 0.052 0.000 0.835 199 L CB -0.244 41.843 42.059 0.047 0.000 1.076 199 L HN 0.467 nan 8.230 nan 0.000 0.481 200 K N -2.268 118.163 120.400 0.052 0.000 2.660 200 K HA 0.420 4.753 4.320 0.022 0.000 0.285 200 K C -1.574 175.060 176.600 0.056 0.000 0.997 200 K CA -0.861 55.450 56.287 0.041 0.000 0.861 200 K CB 1.112 33.624 32.500 0.020 0.000 1.469 200 K HN -0.244 nan 8.250 nan 0.000 0.395 201 V N 0.651 120.592 119.914 0.044 0.000 2.686 201 V HA 0.761 4.893 4.120 0.022 0.000 0.295 201 V C -0.032 176.070 176.094 0.014 0.000 1.057 201 V CA 0.202 62.535 62.300 0.055 0.000 1.012 201 V CB 1.067 32.916 31.823 0.044 0.000 1.006 201 V HN 0.964 nan 8.190 nan 0.000 0.477 202 A N 4.756 127.579 122.820 0.005 0.000 2.602 202 A HA 0.890 5.223 4.320 0.022 0.000 0.290 202 A C -1.156 176.271 177.584 -0.262 0.000 1.114 202 A CA -0.802 51.128 52.037 -0.178 0.000 0.683 202 A CB 1.835 20.633 19.000 -0.337 0.000 1.281 202 A HN 0.581 nan 8.150 nan 0.000 0.416 203 M N 0.765 120.144 119.600 -0.368 0.000 2.300 203 M HA 0.541 5.034 4.480 0.022 0.000 0.348 203 M C -1.497 174.529 176.300 -0.457 0.000 1.151 203 M CA -0.200 54.950 55.300 -0.251 0.000 1.046 203 M CB 0.417 32.940 32.600 -0.127 0.000 1.647 203 M HN 0.626 nan 8.290 nan 0.000 0.451 204 Y N 0.008 120.308 120.300 -0.000 0.000 2.545 204 Y HA 0.444 5.007 4.550 0.021 0.000 0.348 204 Y C 0.170 176.067 175.900 -0.006 0.000 1.002 204 Y CA -1.016 57.082 58.100 -0.003 0.000 1.039 204 Y CB 1.698 40.154 38.460 -0.006 0.000 1.271 204 Y HN 0.515 nan 8.280 nan 0.000 0.467 205 K N 2.286 122.784 120.400 0.164 0.000 2.276 205 K HA 0.092 4.425 4.320 0.022 0.000 0.283 205 K C -0.164 176.482 176.600 0.076 0.000 1.044 205 K CA -0.353 55.988 56.287 0.091 0.000 0.944 205 K CB 0.682 33.227 32.500 0.075 0.000 1.012 205 K HN 0.853 nan 8.250 nan 0.000 0.472 206 E N 5.724 125.946 120.200 0.035 0.000 2.498 206 E HA 0.040 4.403 4.350 0.022 0.000 0.252 206 E C -2.077 174.498 176.600 -0.041 0.000 1.025 206 E CA -1.530 54.859 56.400 -0.018 0.000 0.938 206 E CB 0.363 30.056 29.700 -0.012 0.000 0.947 206 E HN 0.347 nan 8.360 nan 0.000 0.478 207 P HA -0.084 nan 4.420 nan 0.000 0.264 207 P C -0.867 176.431 177.300 -0.003 0.000 1.183 207 P CA 0.117 63.137 63.100 -0.135 0.000 0.763 207 P CB 0.858 32.213 31.700 -0.575 0.000 0.807 208 S N 2.967 118.720 115.700 0.087 0.000 2.498 208 S HA 0.150 4.633 4.470 0.022 0.000 0.281 208 S C -0.154 174.455 174.600 0.016 0.000 1.265 208 S CA -0.539 57.676 58.200 0.025 0.000 1.071 208 S CB -0.470 62.751 63.200 0.036 0.000 0.894 208 S HN 0.304 nan 8.310 nan 0.000 0.491 209 L N 7.787 128.980 121.223 -0.050 0.000 2.290 209 L HA 0.458 4.811 4.340 0.022 0.000 0.284 209 L C -0.432 176.209 176.870 -0.381 0.000 1.078 209 L CA 0.251 55.039 54.840 -0.086 0.000 0.815 209 L CB 0.613 42.660 42.059 -0.019 0.000 1.162 209 L HN 0.692 nan 8.230 nan 0.000 0.435 210 H N 3.299 122.323 119.070 -0.075 0.000 2.495 210 H HA 0.359 4.928 4.556 0.021 0.000 0.348 210 H C -0.900 174.370 175.328 -0.097 0.000 1.113 210 H CA -0.925 55.089 56.048 -0.057 0.000 1.195 210 H CB 1.580 31.328 29.762 -0.023 0.000 1.521 210 H HN 0.586 nan 8.280 nan 0.000 0.509 211 D N 1.863 122.285 120.400 0.035 0.000 2.361 211 D HA 0.099 4.752 4.640 0.022 0.000 0.239 211 D C 0.993 177.298 176.300 0.009 0.000 1.200 211 D CA -0.117 53.878 54.000 -0.010 0.000 0.915 211 D CB 1.397 42.193 40.800 -0.007 0.000 1.170 211 D HN 0.282 nan 8.370 nan 0.000 0.444 212 L N 0.000 121.217 121.223 -0.010 0.000 2.949 212 L HA 0.000 4.353 4.340 0.022 0.000 0.249 212 L CA 0.000 54.846 54.840 0.010 0.000 0.813 212 L CB 0.000 42.068 42.059 0.015 0.000 0.961 212 L HN 0.000 nan 8.230 nan 0.000 0.502