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 3a58_1_E DATA FIRST_RESID 75 DATA SEQUENCE SNFLAEQYER DRKAIINCCF SXXXXXXXXP PNNYITHVRI IEDSKFPSSR DATA SEQUENCE PPPDSKLENK KKRLLILSAK PNNAKLIQIH KARENSDGSF QIGRTWQLTE DATA SEQUENCE LVRVEKDLEI SEGFILTXSK KYYWETNSAK ERTVFIKSLI TLYIQTFEGH DATA SEQUENCE VPELVNWDLS LFYLDERSYQ RAVI 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 75 S HA 0.000 nan 4.470 nan 0.000 0.327 75 S C 0.000 174.634 174.600 0.057 0.000 1.055 75 S CA 0.000 58.235 58.200 0.058 0.000 1.107 75 S CB 0.000 63.265 63.200 0.108 0.000 0.593 76 N N 1.031 119.777 118.700 0.077 0.000 2.007 76 N HA -0.134 4.605 4.740 -0.001 0.000 0.197 76 N C 1.643 177.201 175.510 0.079 0.000 1.050 76 N CA 2.165 55.260 53.050 0.074 0.000 0.856 76 N CB -0.591 37.948 38.487 0.087 0.000 1.050 76 N HN 0.652 nan 8.380 nan 0.000 0.423 77 F N 1.810 121.782 119.950 0.037 0.000 2.147 77 F HA -0.205 4.321 4.527 -0.001 0.000 0.301 77 F C 1.899 177.735 175.800 0.059 0.000 1.084 77 F CA 1.198 59.225 58.000 0.045 0.000 1.268 77 F CB -0.281 38.742 39.000 0.038 0.000 1.009 77 F HN -0.074 nan 8.300 nan 0.000 0.486 78 L N 0.905 121.872 121.223 -0.427 0.000 2.072 78 L HA -0.025 4.314 4.340 -0.001 0.000 0.205 78 L C 2.854 179.589 176.870 -0.225 0.000 1.079 78 L CA 1.708 56.282 54.840 -0.444 0.000 0.752 78 L CB -1.785 40.215 42.059 -0.099 0.000 0.906 78 L HN 0.247 nan 8.230 nan 0.000 0.436 79 A N -0.404 122.353 122.820 -0.106 0.000 1.902 79 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 79 A C 2.238 179.833 177.584 0.018 0.000 1.181 79 A CA 1.418 53.445 52.037 -0.016 0.000 0.623 79 A CB -0.383 18.613 19.000 -0.006 0.000 0.818 79 A HN 0.411 nan 8.150 nan 0.000 0.443 80 E N -0.082 120.090 120.200 -0.047 0.000 2.051 80 E HA -0.207 4.143 4.350 -0.001 0.000 0.192 80 E C 2.057 178.631 176.600 -0.042 0.000 0.991 80 E CA 1.173 57.557 56.400 -0.026 0.000 0.799 80 E CB -0.510 29.178 29.700 -0.020 0.000 0.748 80 E HN 0.548 nan 8.360 nan 0.000 0.449 81 Q N -0.116 119.589 119.800 -0.159 0.000 2.170 81 Q HA -0.131 4.208 4.340 -0.001 0.000 0.203 81 Q C 2.024 178.038 176.000 0.024 0.000 0.976 81 Q CA 0.936 56.668 55.803 -0.119 0.000 0.858 81 Q CB -0.536 28.021 28.738 -0.302 0.000 0.907 81 Q HN 0.426 nan 8.270 nan 0.000 0.433 82 Y N 1.849 122.118 120.300 -0.051 0.000 2.133 82 Y HA -0.196 4.354 4.550 -0.000 0.000 0.287 82 Y C 2.030 177.990 175.900 0.101 0.000 1.134 82 Y CA 1.654 59.794 58.100 0.066 0.000 1.133 82 Y CB 0.122 38.592 38.460 0.016 0.000 0.987 82 Y HN 0.059 nan 8.280 nan 0.000 0.502 83 E N 0.429 120.705 120.200 0.128 0.000 2.058 83 E HA -0.266 4.084 4.350 -0.001 0.000 0.194 83 E C 2.309 178.869 176.600 -0.067 0.000 0.997 83 E CA 1.465 57.881 56.400 0.026 0.000 0.801 83 E CB -0.549 29.193 29.700 0.069 0.000 0.746 83 E HN 0.510 nan 8.360 nan 0.000 0.450 84 R N 0.920 121.400 120.500 -0.034 0.000 2.080 84 R HA -0.171 4.168 4.340 -0.001 0.000 0.236 84 R C 1.710 177.963 176.300 -0.078 0.000 1.137 84 R CA 1.955 58.032 56.100 -0.037 0.000 0.943 84 R CB -0.091 30.207 30.300 -0.003 0.000 0.846 84 R HN 0.030 nan 8.270 nan 0.000 0.431 85 D N 0.036 120.383 120.400 -0.088 0.000 2.092 85 D HA -0.220 4.420 4.640 -0.001 0.000 0.193 85 D C 1.936 177.940 176.300 -0.494 0.000 0.994 85 D CA 1.426 55.318 54.000 -0.181 0.000 0.828 85 D CB -0.369 40.412 40.800 -0.032 0.000 0.963 85 D HN 0.290 nan 8.370 nan 0.000 0.450 86 R N 1.226 121.374 120.500 -0.587 0.000 2.103 86 R HA -0.195 4.145 4.340 -0.001 0.000 0.234 86 R C 2.129 178.086 176.300 -0.571 0.000 1.132 86 R CA 1.847 57.486 56.100 -0.769 0.000 0.925 86 R CB -0.039 29.907 30.300 -0.590 0.000 0.842 86 R HN 0.064 nan 8.270 nan 0.000 0.430 87 K N -0.137 120.067 120.400 -0.326 0.000 2.059 87 K HA -0.235 4.085 4.320 -0.001 0.000 0.212 87 K C 2.179 178.669 176.600 -0.184 0.000 1.050 87 K CA 1.862 58.024 56.287 -0.208 0.000 0.927 87 K CB -0.347 32.085 32.500 -0.115 0.000 0.714 87 K HN 0.375 nan 8.250 nan 0.000 0.447 88 A N 1.581 124.311 122.820 -0.151 0.000 1.865 88 A HA -0.182 4.138 4.320 -0.001 0.000 0.217 88 A C 2.189 179.712 177.584 -0.102 0.000 1.191 88 A CA 1.573 53.586 52.037 -0.041 0.000 0.623 88 A CB -0.715 18.364 19.000 0.132 0.000 0.826 88 A HN 0.215 nan 8.150 nan 0.000 0.444 89 I N -0.276 120.084 120.570 -0.350 0.000 2.163 89 I HA -0.296 3.873 4.170 -0.001 0.000 0.243 89 I C 2.379 178.354 176.117 -0.237 0.000 1.085 89 I CA 1.506 62.524 61.300 -0.470 0.000 1.347 89 I CB -0.464 37.112 38.000 -0.707 0.000 1.044 89 I HN 0.334 nan 8.210 nan 0.000 0.408 90 I N 0.917 121.329 120.570 -0.264 0.000 2.127 90 I HA -0.325 3.845 4.170 -0.001 0.000 0.241 90 I C 2.100 178.188 176.117 -0.049 0.000 1.075 90 I CA 1.524 62.771 61.300 -0.089 0.000 1.334 90 I CB -0.588 37.300 38.000 -0.187 0.000 1.040 90 I HN 0.326 nan 8.210 nan 0.000 0.405 91 N N 0.458 119.109 118.700 -0.081 0.000 2.520 91 N HA -0.128 4.611 4.740 -0.001 0.000 0.185 91 N C 1.642 177.115 175.510 -0.061 0.000 1.068 91 N CA 1.603 54.620 53.050 -0.055 0.000 0.911 91 N CB -0.164 38.295 38.487 -0.047 0.000 0.961 91 N HN 0.579 nan 8.380 nan 0.000 0.446 92 C N -3.261 115.987 119.300 -0.086 0.000 3.230 92 C HA 0.460 4.919 4.460 -0.001 0.000 0.300 92 C C 1.795 176.668 174.990 -0.194 0.000 1.292 92 C CA -0.573 58.389 59.018 -0.094 0.000 1.707 92 C CB -0.766 26.962 27.740 -0.020 0.000 2.181 92 C HN 0.363 nan 8.230 nan 0.000 0.655 93 C N -0.892 118.195 119.300 -0.354 0.000 3.911 93 C HA 0.472 4.932 4.460 -0.001 0.000 0.318 93 C C -0.012 174.409 174.990 -0.948 0.000 1.643 93 C CA -0.139 58.466 59.018 -0.688 0.000 1.845 93 C CB -0.898 26.272 27.740 -0.950 0.000 2.981 93 C HN 0.512 nan 8.230 nan 0.000 0.656 94 F N 0.890 120.818 119.950 -0.036 0.000 2.605 94 F HA 0.476 5.002 4.527 -0.001 0.000 0.391 94 F C 0.341 176.133 175.800 -0.013 0.000 1.429 94 F CA -0.111 57.884 58.000 -0.009 0.000 1.138 94 F CB -0.057 38.962 39.000 0.032 0.000 1.198 94 F HN 0.047 nan 8.300 nan 0.000 0.516 105 P HA 0.294 nan 4.420 nan 0.000 0.277 105 P C -0.656 176.748 177.300 0.173 0.000 1.240 105 P CA -0.374 62.802 63.100 0.127 0.000 0.798 105 P CB 0.934 32.712 31.700 0.129 0.000 0.979 106 N N 0.884 119.746 118.700 0.270 0.000 2.317 106 N HA 0.085 4.824 4.740 -0.001 0.000 0.245 106 N C -0.219 175.346 175.510 0.092 0.000 1.294 106 N CA -0.322 52.835 53.050 0.178 0.000 0.924 106 N CB 0.208 38.815 38.487 0.201 0.000 1.186 106 N HN 0.428 nan 8.380 nan 0.000 0.495 107 N N 0.207 118.866 118.700 -0.069 0.000 2.425 107 N HA 0.106 4.845 4.740 -0.001 0.000 0.268 107 N C -1.105 174.211 175.510 -0.324 0.000 0.991 107 N CA -0.465 52.514 53.050 -0.120 0.000 0.931 107 N CB 0.540 38.996 38.487 -0.052 0.000 1.130 107 N HN 0.423 nan 8.380 nan 0.000 0.493 108 Y N 3.639 123.628 120.300 -0.518 0.000 2.811 108 Y HA -0.046 4.504 4.550 -0.000 0.000 0.334 108 Y C 0.416 176.164 175.900 -0.252 0.000 1.247 108 Y CA 0.576 58.347 58.100 -0.548 0.000 1.526 108 Y CB 0.353 38.645 38.460 -0.280 0.000 1.284 108 Y HN 0.491 nan 8.280 nan 0.000 0.586 109 I N 3.103 123.109 120.570 -0.941 0.000 3.518 109 I HA 0.196 4.365 4.170 -0.001 0.000 0.260 109 I C 0.445 176.035 176.117 -0.878 0.000 1.148 109 I CA 0.570 61.459 61.300 -0.685 0.000 1.440 109 I CB -0.358 37.417 38.000 -0.375 0.000 1.485 109 I HN 0.635 nan 8.210 nan 0.000 0.456 110 T N 1.080 115.152 114.554 -0.803 0.000 2.700 110 T HA 0.462 4.812 4.350 -0.001 0.000 0.307 110 T C -1.294 173.488 174.700 0.138 0.000 1.580 110 T CA -0.499 61.453 62.100 -0.245 0.000 0.992 110 T CB 2.497 71.374 68.868 0.015 0.000 1.577 110 T HN 0.449 nan 8.240 nan 0.000 0.496 111 H N -1.584 117.618 119.070 0.221 0.000 2.932 111 H HA 0.792 5.348 4.556 -0.001 0.000 0.307 111 H C -1.843 173.534 175.328 0.082 0.000 1.391 111 H CA -0.919 55.208 56.048 0.133 0.000 1.130 111 H CB 0.915 30.740 29.762 0.106 0.000 1.836 111 H HN 0.888 nan 8.280 nan 0.000 0.522 112 V N -1.102 118.610 119.914 -0.337 0.000 3.023 112 V HA 0.582 4.701 4.120 -0.001 0.000 0.294 112 V C -0.649 175.297 176.094 -0.247 0.000 1.324 112 V CA -1.152 60.895 62.300 -0.421 0.000 0.979 112 V CB 1.814 33.234 31.823 -0.672 0.000 1.093 112 V HN 0.867 nan 8.190 nan 0.000 0.434 113 R N 2.522 122.955 120.500 -0.112 0.000 2.410 113 R HA 0.845 5.184 4.340 -0.001 0.000 0.288 113 R C -0.614 175.651 176.300 -0.059 0.000 1.051 113 R CA -0.310 55.773 56.100 -0.028 0.000 1.021 113 R CB 1.425 31.760 30.300 0.059 0.000 1.032 113 R HN 0.864 nan 8.270 nan 0.000 0.481 114 I N -1.108 119.419 120.570 -0.071 0.000 3.074 114 I HA 0.518 4.688 4.170 -0.001 0.000 0.310 114 I C -0.753 175.368 176.117 0.006 0.000 1.153 114 I CA -1.030 60.236 61.300 -0.057 0.000 0.993 114 I CB 1.453 39.319 38.000 -0.222 0.000 1.237 114 I HN 0.432 nan 8.210 nan 0.000 0.443 115 I N 2.199 122.817 120.570 0.081 0.000 2.382 115 I HA 0.434 4.604 4.170 -0.001 0.000 0.286 115 I C -0.391 175.881 176.117 0.257 0.000 1.002 115 I CA -0.356 61.029 61.300 0.141 0.000 1.135 115 I CB 1.479 39.560 38.000 0.135 0.000 1.288 115 I HN 0.708 nan 8.210 nan 0.000 0.448 116 E N 5.834 126.212 120.200 0.297 0.000 2.204 116 E HA 0.186 4.535 4.350 -0.001 0.000 0.276 116 E C -1.240 175.529 176.600 0.283 0.000 0.974 116 E CA -0.653 56.007 56.400 0.432 0.000 0.815 116 E CB 1.562 31.573 29.700 0.517 0.000 1.119 116 E HN 0.449 nan 8.360 nan 0.000 0.393 117 D N 2.893 123.454 120.400 0.268 0.000 2.349 117 D HA 0.061 4.701 4.640 -0.001 0.000 0.232 117 D C 0.381 176.787 176.300 0.176 0.000 1.071 117 D CA -0.060 54.075 54.000 0.224 0.000 0.832 117 D CB 1.930 42.895 40.800 0.273 0.000 1.086 117 D HN 0.417 nan 8.370 nan 0.000 0.504 118 S N 3.450 119.226 115.700 0.127 0.000 2.399 118 S HA -0.142 4.327 4.470 -0.001 0.000 0.231 118 S C 1.605 176.195 174.600 -0.017 0.000 1.022 118 S CA 1.134 59.377 58.200 0.072 0.000 0.983 118 S CB 0.114 63.349 63.200 0.059 0.000 0.803 118 S HN 0.544 nan 8.310 nan 0.000 0.480 119 K N -0.787 119.567 120.400 -0.076 0.000 2.116 119 K HA 0.049 4.369 4.320 -0.001 0.000 0.203 119 K C -0.530 175.657 176.600 -0.689 0.000 1.052 119 K CA 0.839 56.890 56.287 -0.394 0.000 0.952 119 K CB 0.069 32.283 32.500 -0.476 0.000 0.729 119 K HN 0.388 nan 8.250 nan 0.000 0.446 120 F N 1.026 120.966 119.950 -0.017 0.000 2.542 120 F HA 0.307 4.834 4.527 -0.001 0.000 0.323 120 F C -2.037 173.736 175.800 -0.044 0.000 1.411 120 F CA -2.059 55.906 58.000 -0.057 0.000 1.124 120 F CB 1.623 40.552 39.000 -0.118 0.000 1.331 120 F HN -0.024 nan 8.300 nan 0.000 0.560 121 P HA 0.008 nan 4.420 nan 0.000 0.237 121 P C 0.571 177.875 177.300 0.006 0.000 1.178 121 P CA 0.753 63.894 63.100 0.069 0.000 0.766 121 P CB 0.535 32.291 31.700 0.093 0.000 0.876 122 S N -1.041 114.662 115.700 0.006 0.000 2.819 122 S HA 0.204 4.674 4.470 -0.001 0.000 0.249 122 S C 0.391 174.985 174.600 -0.010 0.000 1.030 122 S CA -0.266 57.908 58.200 -0.043 0.000 1.052 122 S CB 0.274 63.424 63.200 -0.085 0.000 1.017 122 S HN 0.301 nan 8.310 nan 0.000 0.576 123 S N 0.945 116.629 115.700 -0.026 0.000 2.567 123 S HA 0.539 5.009 4.470 -0.001 0.000 0.270 123 S C -0.845 173.402 174.600 -0.588 0.000 1.152 123 S CA -1.072 57.037 58.200 -0.153 0.000 0.835 123 S CB 1.391 64.551 63.200 -0.067 0.000 1.115 123 S HN 0.289 nan 8.310 nan 0.000 0.459 124 R N 1.318 121.302 120.500 -0.859 0.000 2.488 124 R HA 0.251 4.591 4.340 -0.001 0.000 0.317 124 R C -2.546 173.296 176.300 -0.764 0.000 0.941 124 R CA -0.540 54.842 56.100 -1.198 0.000 1.076 124 R CB -0.457 29.493 30.300 -0.583 0.000 0.917 124 R HN 0.408 nan 8.270 nan 0.000 0.407 125 P HA 0.151 nan 4.420 nan 0.000 0.274 125 P C -2.466 174.363 177.300 -0.785 0.000 1.231 125 P CA -1.221 61.255 63.100 -1.040 0.000 0.790 125 P CB 0.642 32.002 31.700 -0.566 0.000 0.951 126 P HA 0.159 nan 4.420 nan 0.000 0.275 126 P C -2.139 174.994 177.300 -0.278 0.000 1.228 126 P CA -1.663 61.167 63.100 -0.450 0.000 0.786 126 P CB -0.066 31.413 31.700 -0.368 0.000 0.927 127 P HA -0.146 nan 4.420 nan 0.000 0.231 127 P C 0.753 178.018 177.300 -0.059 0.000 1.154 127 P CA 1.367 64.411 63.100 -0.093 0.000 0.762 127 P CB -0.168 31.492 31.700 -0.067 0.000 0.790 128 D N -2.428 117.934 120.400 -0.062 0.000 2.398 128 D HA -0.007 4.633 4.640 -0.001 0.000 0.210 128 D C -0.119 176.195 176.300 0.024 0.000 1.094 128 D CA 0.048 54.041 54.000 -0.013 0.000 0.839 128 D CB -0.129 40.670 40.800 -0.002 0.000 0.963 128 D HN 0.093 nan 8.370 nan 0.000 0.506 129 S N 0.977 116.690 115.700 0.022 0.000 2.509 129 S HA 0.099 4.568 4.470 -0.001 0.000 0.287 129 S C 0.285 174.940 174.600 0.090 0.000 1.248 129 S CA -0.596 57.679 58.200 0.124 0.000 1.089 129 S CB 0.841 64.161 63.200 0.199 0.000 0.900 129 S HN 0.053 nan 8.310 nan 0.000 0.496 130 K N 2.528 122.982 120.400 0.090 0.000 2.485 130 K HA 0.089 4.409 4.320 -0.001 0.000 0.277 130 K C 1.139 177.780 176.600 0.069 0.000 0.990 130 K CA -0.285 56.041 56.287 0.065 0.000 0.994 130 K CB 0.295 32.828 32.500 0.055 0.000 0.906 130 K HN 0.592 nan 8.250 nan 0.000 0.488 131 L N 2.576 123.832 121.223 0.056 0.000 2.197 131 L HA -0.265 4.075 4.340 -0.001 0.000 0.215 131 L C 2.134 179.040 176.870 0.060 0.000 1.095 131 L CA 1.276 56.150 54.840 0.057 0.000 0.764 131 L CB -0.355 41.732 42.059 0.046 0.000 0.897 131 L HN 0.701 nan 8.230 nan 0.000 0.436 132 E N -0.289 119.943 120.200 0.053 0.000 2.265 132 E HA -0.206 4.144 4.350 -0.001 0.000 0.196 132 E C 1.322 177.957 176.600 0.058 0.000 0.996 132 E CA 1.179 57.608 56.400 0.049 0.000 0.832 132 E CB -0.665 29.058 29.700 0.038 0.000 0.756 132 E HN 0.716 nan 8.360 nan 0.000 0.491 133 N N 0.881 119.626 118.700 0.074 0.000 2.216 133 N HA -0.051 4.689 4.740 -0.001 0.000 0.183 133 N C 0.251 175.825 175.510 0.107 0.000 1.017 133 N CA 0.362 53.466 53.050 0.090 0.000 0.861 133 N CB 0.105 38.670 38.487 0.129 0.000 0.986 133 N HN -0.035 nan 8.380 nan 0.000 0.428 134 K N 2.316 122.781 120.400 0.108 0.000 2.401 134 K HA 0.140 4.460 4.320 -0.001 0.000 0.278 134 K C -0.275 176.389 176.600 0.108 0.000 1.018 134 K CA 0.598 56.956 56.287 0.118 0.000 0.981 134 K CB 0.672 33.236 32.500 0.106 0.000 0.933 134 K HN 0.162 nan 8.250 nan 0.000 0.477 135 K N 2.568 123.045 120.400 0.128 0.000 2.345 135 K HA 0.283 4.603 4.320 -0.001 0.000 0.255 135 K C -0.491 176.175 176.600 0.110 0.000 0.934 135 K CA -0.663 55.694 56.287 0.116 0.000 0.801 135 K CB 1.998 34.581 32.500 0.138 0.000 1.137 135 K HN 0.247 nan 8.250 nan 0.000 0.424 136 K N 3.901 124.351 120.400 0.084 0.000 2.267 136 K HA 0.316 4.636 4.320 -0.001 0.000 0.282 136 K C -0.113 176.527 176.600 0.066 0.000 1.078 136 K CA -0.657 55.674 56.287 0.073 0.000 0.903 136 K CB 0.706 33.245 32.500 0.064 0.000 1.111 136 K HN 0.311 nan 8.250 nan 0.000 0.475 137 R N 1.883 122.411 120.500 0.047 0.000 2.906 137 R HA 0.585 4.925 4.340 -0.001 0.000 0.258 137 R C -0.893 175.401 176.300 -0.010 0.000 1.156 137 R CA -1.074 55.046 56.100 0.032 0.000 0.996 137 R CB 0.571 30.877 30.300 0.010 0.000 1.259 137 R HN 0.275 nan 8.270 nan 0.000 0.462 138 L N 0.090 121.305 121.223 -0.013 0.000 2.359 138 L HA 0.627 4.966 4.340 -0.001 0.000 0.256 138 L C -0.734 176.060 176.870 -0.127 0.000 1.026 138 L CA -0.551 54.257 54.840 -0.053 0.000 0.828 138 L CB 1.217 43.314 42.059 0.064 0.000 1.406 138 L HN 0.276 nan 8.230 nan 0.000 0.413 139 L N 2.219 123.331 121.223 -0.185 0.000 2.356 139 L HA 0.637 4.977 4.340 -0.001 0.000 0.277 139 L C -1.017 175.856 176.870 0.005 0.000 0.996 139 L CA -0.305 54.440 54.840 -0.157 0.000 0.822 139 L CB 1.760 43.605 42.059 -0.357 0.000 1.256 139 L HN 0.421 nan 8.230 nan 0.000 0.413 140 I N 4.180 124.834 120.570 0.140 0.000 2.433 140 I HA 0.430 4.599 4.170 -0.001 0.000 0.292 140 I C -0.641 175.551 176.117 0.125 0.000 1.001 140 I CA -0.571 60.867 61.300 0.229 0.000 1.119 140 I CB 2.159 40.397 38.000 0.398 0.000 1.289 140 I HN 0.373 nan 8.210 nan 0.000 0.438 141 L N 5.820 127.072 121.223 0.049 0.000 2.296 141 L HA 0.592 4.932 4.340 -0.001 0.000 0.286 141 L C -0.085 176.664 176.870 -0.202 0.000 1.023 141 L CA -0.178 54.608 54.840 -0.090 0.000 0.812 141 L CB 1.695 43.712 42.059 -0.070 0.000 1.223 141 L HN 0.753 nan 8.230 nan 0.000 0.421 142 S N 2.022 117.607 115.700 -0.191 0.000 2.607 142 S HA 0.917 5.387 4.470 -0.001 0.000 0.273 142 S C -0.948 173.585 174.600 -0.113 0.000 1.148 142 S CA -0.771 57.292 58.200 -0.229 0.000 0.833 142 S CB 2.237 65.251 63.200 -0.311 0.000 1.130 142 S HN 0.673 nan 8.310 nan 0.000 0.470 143 A N 0.909 123.661 122.820 -0.113 0.000 2.374 143 A HA 0.781 5.101 4.320 -0.001 0.000 0.317 143 A C -0.360 177.222 177.584 -0.004 0.000 1.094 143 A CA -0.895 51.109 52.037 -0.055 0.000 0.765 143 A CB 1.174 20.124 19.000 -0.082 0.000 1.268 143 A HN 0.888 nan 8.150 nan 0.000 0.438 144 K N 1.574 121.989 120.400 0.024 0.000 2.355 144 K HA 0.202 4.521 4.320 -0.001 0.000 0.270 144 K C -1.724 174.892 176.600 0.027 0.000 1.003 144 K CA -1.339 54.975 56.287 0.046 0.000 0.957 144 K CB 0.629 33.158 32.500 0.048 0.000 0.939 144 K HN 0.328 nan 8.250 nan 0.000 0.482 145 P HA -0.250 nan 4.420 nan 0.000 0.215 145 P C 0.444 177.753 177.300 0.016 0.000 1.157 145 P CA 1.501 64.618 63.100 0.028 0.000 0.874 145 P CB 0.014 31.736 31.700 0.037 0.000 0.790 146 N N -0.575 118.136 118.700 0.018 0.000 2.083 146 N HA -0.105 4.635 4.740 -0.001 0.000 0.190 146 N C 0.717 176.230 175.510 0.004 0.000 1.047 146 N CA 1.076 54.133 53.050 0.011 0.000 0.845 146 N CB -1.437 37.059 38.487 0.015 0.000 1.025 146 N HN 0.064 nan 8.380 nan 0.000 0.428 147 N N 0.004 118.707 118.700 0.006 0.000 2.426 147 N HA 0.403 5.143 4.740 -0.001 0.000 0.275 147 N C -0.019 175.481 175.510 -0.016 0.000 1.019 147 N CA -0.208 52.840 53.050 -0.003 0.000 0.941 147 N CB 1.543 40.033 38.487 0.006 0.000 1.123 147 N HN 0.350 nan 8.380 nan 0.000 0.486 148 A N 3.524 126.325 122.820 -0.032 0.000 2.238 148 A HA 0.068 4.388 4.320 -0.001 0.000 0.208 148 A C 1.279 178.815 177.584 -0.081 0.000 1.177 148 A CA 0.722 52.726 52.037 -0.055 0.000 0.804 148 A CB -0.106 18.859 19.000 -0.058 0.000 0.823 148 A HN 0.745 nan 8.150 nan 0.000 0.482 149 K N -0.552 119.808 120.400 -0.067 0.000 2.358 149 K HA 0.328 4.648 4.320 -0.001 0.000 0.197 149 K C -0.378 176.184 176.600 -0.063 0.000 1.025 149 K CA -0.010 56.219 56.287 -0.096 0.000 1.104 149 K CB 0.304 32.769 32.500 -0.060 0.000 0.855 149 K HN 0.349 nan 8.250 nan 0.000 0.531 150 L N 2.457 123.663 121.223 -0.027 0.000 2.475 150 L HA 0.273 4.613 4.340 -0.001 0.000 0.253 150 L C -0.576 176.294 176.870 -0.001 0.000 1.137 150 L CA -0.656 54.194 54.840 0.016 0.000 1.058 150 L CB 0.085 42.166 42.059 0.036 0.000 1.382 150 L HN -0.012 nan 8.230 nan 0.000 0.416 151 I N 1.972 122.519 120.570 -0.038 0.000 2.532 151 I HA 0.205 4.374 4.170 -0.001 0.000 0.292 151 I C 0.285 176.405 176.117 0.005 0.000 1.014 151 I CA 0.151 61.417 61.300 -0.056 0.000 1.340 151 I CB 1.435 39.353 38.000 -0.138 0.000 1.422 151 I HN 0.481 nan 8.210 nan 0.000 0.528 152 Q N 5.846 125.627 119.800 -0.032 0.000 2.389 152 Q HA 0.691 5.030 4.340 -0.001 0.000 0.277 152 Q C -1.428 174.394 176.000 -0.297 0.000 1.082 152 Q CA -0.838 54.938 55.803 -0.044 0.000 0.810 152 Q CB 2.354 31.142 28.738 0.083 0.000 1.374 152 Q HN 0.416 nan 8.270 nan 0.000 0.422 153 I N 2.385 122.871 120.570 -0.139 0.000 2.377 153 I HA 0.372 4.541 4.170 -0.001 0.000 0.293 153 I C -0.583 175.506 176.117 -0.047 0.000 0.987 153 I CA -0.909 60.337 61.300 -0.089 0.000 1.185 153 I CB 1.031 39.143 38.000 0.188 0.000 1.341 153 I HN 0.527 nan 8.210 nan 0.000 0.455 154 H N 5.230 124.470 119.070 0.282 0.000 2.538 154 H HA 0.368 4.924 4.556 -0.001 0.000 0.353 154 H C -0.875 174.567 175.328 0.191 0.000 1.109 154 H CA -0.928 55.261 56.048 0.235 0.000 1.192 154 H CB 2.156 32.042 29.762 0.206 0.000 1.555 154 H HN 0.426 nan 8.280 nan 0.000 0.518 155 K N 2.109 122.687 120.400 0.296 0.000 2.281 155 K HA 0.628 4.948 4.320 -0.001 0.000 0.272 155 K C -0.965 175.712 176.600 0.129 0.000 1.048 155 K CA -0.545 55.846 56.287 0.172 0.000 0.898 155 K CB 0.574 33.216 32.500 0.237 0.000 1.128 155 K HN 0.731 nan 8.250 nan 0.000 0.460 156 A N 4.143 127.027 122.820 0.106 0.000 2.350 156 A HA 0.617 4.937 4.320 -0.001 0.000 0.318 156 A C -1.117 176.555 177.584 0.148 0.000 1.132 156 A CA -0.904 51.213 52.037 0.133 0.000 0.811 156 A CB 1.302 20.397 19.000 0.160 0.000 1.313 156 A HN 0.815 nan 8.150 nan 0.000 0.454 157 R N 0.996 121.588 120.500 0.152 0.000 2.513 157 R HA 0.376 4.716 4.340 -0.001 0.000 0.301 157 R C -0.977 175.359 176.300 0.059 0.000 0.968 157 R CA -0.293 55.868 56.100 0.102 0.000 0.872 157 R CB 1.366 31.697 30.300 0.051 0.000 1.177 157 R HN 0.889 nan 8.270 nan 0.000 0.444 158 E N 4.616 124.789 120.200 -0.045 0.000 2.194 158 E HA 0.077 4.426 4.350 -0.001 0.000 0.284 158 E C -0.580 175.848 176.600 -0.288 0.000 1.035 158 E CA -0.626 55.510 56.400 -0.440 0.000 0.836 158 E CB 0.688 30.051 29.700 -0.561 0.000 1.070 158 E HN 0.661 nan 8.360 nan 0.000 0.401 159 N N 2.591 121.109 118.700 -0.303 0.000 2.530 159 N HA 0.189 4.928 4.740 -0.001 0.000 0.283 159 N C -0.266 175.131 175.510 -0.187 0.000 1.238 159 N CA -0.662 52.280 53.050 -0.180 0.000 0.971 159 N CB 0.684 39.097 38.487 -0.124 0.000 1.195 159 N HN 0.271 nan 8.380 nan 0.000 0.583 160 S N -0.646 114.982 115.700 -0.120 0.000 2.614 160 S HA -0.057 4.413 4.470 -0.001 0.000 0.251 160 S C 0.365 174.895 174.600 -0.115 0.000 1.388 160 S CA 0.902 59.041 58.200 -0.101 0.000 0.973 160 S CB -0.337 62.823 63.200 -0.067 0.000 0.926 160 S HN 0.983 nan 8.310 nan 0.000 0.580 161 D N -1.681 118.665 120.400 -0.089 0.000 3.006 161 D HA -0.199 4.440 4.640 -0.001 0.000 0.208 161 D C 0.710 176.948 176.300 -0.103 0.000 1.116 161 D CA 2.186 56.138 54.000 -0.081 0.000 0.998 161 D CB -1.676 39.082 40.800 -0.070 0.000 1.124 161 D HN 1.373 nan 8.370 nan 0.000 0.413 162 G N -1.333 107.371 108.800 -0.159 0.000 2.159 162 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.256 162 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.256 162 G C 0.307 175.029 174.900 -0.298 0.000 0.977 162 G CA 0.951 45.926 45.100 -0.209 0.000 0.652 162 G HN 1.197 nan 8.290 nan 0.000 0.531 163 S N -0.873 114.662 115.700 -0.276 0.000 2.669 163 S HA 0.837 5.306 4.470 -0.001 0.000 0.270 163 S C -0.231 174.116 174.600 -0.422 0.000 1.225 163 S CA -0.456 57.624 58.200 -0.199 0.000 0.991 163 S CB 0.529 63.671 63.200 -0.097 0.000 0.987 163 S HN 0.390 nan 8.310 nan 0.000 0.552 164 F N 1.031 120.927 119.950 -0.089 0.000 2.546 164 F HA 0.430 4.956 4.527 -0.001 0.000 0.320 164 F C 0.049 175.796 175.800 -0.089 0.000 1.076 164 F CA -0.710 57.241 58.000 -0.082 0.000 0.928 164 F CB 1.890 40.836 39.000 -0.091 0.000 1.189 164 F HN 0.529 nan 8.300 nan 0.000 0.465 165 Q N 2.756 122.618 119.800 0.103 0.000 2.357 165 Q HA 0.526 4.866 4.340 -0.001 0.000 0.266 165 Q C -1.060 174.964 176.000 0.040 0.000 1.021 165 Q CA -0.945 54.877 55.803 0.031 0.000 0.784 165 Q CB 2.208 30.947 28.738 0.002 0.000 1.243 165 Q HN 0.666 nan 8.270 nan 0.000 0.465 166 I N 3.115 123.681 120.570 -0.007 0.000 2.533 166 I HA 0.331 4.501 4.170 -0.001 0.000 0.284 166 I C 0.188 176.301 176.117 -0.007 0.000 1.109 166 I CA 0.539 61.830 61.300 -0.015 0.000 1.412 166 I CB 0.753 38.688 38.000 -0.108 0.000 1.396 166 I HN 0.821 nan 8.210 nan 0.000 0.543 167 G N 7.046 115.859 108.800 0.022 0.000 3.434 167 G HA2 0.254 4.214 3.960 -0.001 0.000 0.192 167 G HA3 0.254 4.214 3.960 -0.001 0.000 0.192 167 G C -0.160 174.723 174.900 -0.029 0.000 1.704 167 G CA -0.711 44.392 45.100 0.005 0.000 0.936 167 G HN 0.746 nan 8.290 nan 0.000 0.623 168 R N -0.245 120.208 120.500 -0.078 0.000 2.679 168 R HA 0.377 4.717 4.340 -0.001 0.000 0.268 168 R C -0.852 175.288 176.300 -0.268 0.000 1.044 168 R CA 0.514 56.465 56.100 -0.249 0.000 1.105 168 R CB 0.122 30.163 30.300 -0.431 0.000 0.989 168 R HN 0.357 nan 8.270 nan 0.000 0.447 169 T N 3.279 117.634 114.554 -0.331 0.000 2.893 169 T HA 0.460 4.810 4.350 -0.001 0.000 0.291 169 T C -1.149 173.408 174.700 -0.238 0.000 1.028 169 T CA -0.631 61.423 62.100 -0.077 0.000 0.995 169 T CB 0.923 69.878 68.868 0.146 0.000 1.051 169 T HN 0.453 nan 8.240 nan 0.000 0.470 170 W N 0.814 122.199 121.300 0.141 0.000 2.902 170 W HA 0.519 5.178 4.660 -0.001 0.000 0.346 170 W C -0.538 176.045 176.519 0.106 0.000 1.139 170 W CA -0.662 56.761 57.345 0.131 0.000 1.139 170 W CB 2.027 31.576 29.460 0.148 0.000 1.439 170 W HN 0.415 nan 8.180 nan 0.000 0.558 171 Q N 1.277 121.302 119.800 0.375 0.000 2.307 171 Q HA 0.177 4.517 4.340 -0.001 0.000 0.262 171 Q C 0.860 177.030 176.000 0.283 0.000 0.961 171 Q CA -0.439 55.520 55.803 0.261 0.000 0.882 171 Q CB 1.749 30.615 28.738 0.213 0.000 1.264 171 Q HN 0.380 nan 8.270 nan 0.000 0.446 172 L N 2.822 124.190 121.223 0.242 0.000 2.151 172 L HA -0.288 4.051 4.340 -0.001 0.000 0.215 172 L C 1.631 178.767 176.870 0.444 0.000 1.084 172 L CA 2.861 57.872 54.840 0.284 0.000 0.764 172 L CB -1.023 41.132 42.059 0.160 0.000 0.891 172 L HN 0.966 nan 8.230 nan 0.000 0.435 173 T N -3.565 111.236 114.554 0.413 0.000 2.737 173 T HA -0.258 4.092 4.350 -0.001 0.000 0.269 173 T C 1.648 176.477 174.700 0.215 0.000 1.040 173 T CA 1.588 63.836 62.100 0.247 0.000 1.142 173 T CB -0.716 68.214 68.868 0.103 0.000 0.861 173 T HN 0.579 nan 8.240 nan 0.000 0.456 174 E N 0.821 121.163 120.200 0.237 0.000 2.204 174 E HA 0.075 4.424 4.350 -0.001 0.000 0.195 174 E C 0.816 177.521 176.600 0.175 0.000 0.990 174 E CA 0.030 56.558 56.400 0.214 0.000 0.821 174 E CB -0.261 29.620 29.700 0.302 0.000 0.750 174 E HN 0.504 nan 8.360 nan 0.000 0.477 175 L N 1.885 123.225 121.223 0.196 0.000 2.615 175 L HA -0.081 4.258 4.340 -0.001 0.000 0.271 175 L C 0.674 177.584 176.870 0.067 0.000 1.183 175 L CA -0.170 54.736 54.840 0.109 0.000 0.933 175 L CB 0.612 42.729 42.059 0.096 0.000 1.199 175 L HN -0.036 nan 8.230 nan 0.000 0.487 176 V N 4.603 124.533 119.914 0.025 0.000 3.455 176 V HA 0.222 4.342 4.120 -0.001 0.000 0.250 176 V C 0.669 176.749 176.094 -0.023 0.000 1.230 176 V CA 0.228 62.531 62.300 0.006 0.000 1.105 176 V CB 0.178 32.014 31.823 0.022 0.000 0.850 176 V HN 0.768 nan 8.190 nan 0.000 0.461 177 R N -0.209 120.284 120.500 -0.012 0.000 2.668 177 R HA 0.656 4.996 4.340 -0.001 0.000 0.272 177 R C -2.420 173.909 176.300 0.048 0.000 1.019 177 R CA -0.281 55.828 56.100 0.014 0.000 0.894 177 R CB 2.808 33.129 30.300 0.034 0.000 1.228 177 R HN -0.006 nan 8.270 nan 0.000 0.460 178 V N 3.067 123.045 119.914 0.107 0.000 2.488 178 V HA 0.329 4.448 4.120 -0.001 0.000 0.293 178 V C -0.839 175.520 176.094 0.443 0.000 1.027 178 V CA -0.625 61.815 62.300 0.233 0.000 0.862 178 V CB 1.666 33.549 31.823 0.101 0.000 1.008 178 V HN 0.769 nan 8.190 nan 0.000 0.428 179 E N 4.219 124.621 120.200 0.335 0.000 2.212 179 E HA 0.477 4.827 4.350 -0.001 0.000 0.268 179 E C -0.843 175.711 176.600 -0.077 0.000 0.902 179 E CA -0.841 55.619 56.400 0.101 0.000 0.779 179 E CB 1.924 31.642 29.700 0.029 0.000 1.172 179 E HN 0.598 nan 8.360 nan 0.000 0.409 180 K N 3.546 123.512 120.400 -0.723 0.000 2.201 180 K HA 0.119 4.439 4.320 -0.001 0.000 0.278 180 K C -0.968 175.411 176.600 -0.367 0.000 1.027 180 K CA -0.500 55.258 56.287 -0.881 0.000 0.909 180 K CB 1.005 32.440 32.500 -1.776 0.000 1.062 180 K HN 0.452 nan 8.250 nan 0.000 0.465 181 D N 4.093 124.400 120.400 -0.154 0.000 2.317 181 D HA 0.055 4.695 4.640 -0.001 0.000 0.252 181 D C 1.213 177.471 176.300 -0.071 0.000 1.174 181 D CA -0.335 53.645 54.000 -0.033 0.000 0.866 181 D CB 0.724 41.588 40.800 0.107 0.000 1.127 181 D HN 0.541 nan 8.370 nan 0.000 0.467 182 L N 1.409 122.589 121.223 -0.072 0.000 2.552 182 L HA 0.257 4.596 4.340 -0.001 0.000 0.227 182 L C 1.541 178.391 176.870 -0.034 0.000 1.146 182 L CA 0.354 55.151 54.840 -0.071 0.000 0.858 182 L CB -0.197 41.816 42.059 -0.076 0.000 0.969 182 L HN 0.352 nan 8.230 nan 0.000 0.451 183 E N 1.166 121.359 120.200 -0.011 0.000 2.256 183 E HA 0.248 4.598 4.350 -0.001 0.000 0.198 183 E C 0.662 177.272 176.600 0.017 0.000 0.908 183 E CA 0.080 56.478 56.400 -0.003 0.000 0.915 183 E CB 0.400 30.094 29.700 -0.010 0.000 0.890 183 E HN 0.447 nan 8.360 nan 0.000 0.484 184 I N 1.834 122.432 120.570 0.046 0.000 2.297 184 I HA 0.136 4.305 4.170 -0.001 0.000 0.291 184 I C 0.582 176.744 176.117 0.075 0.000 1.033 184 I CA -0.259 61.084 61.300 0.072 0.000 1.253 184 I CB 1.807 39.882 38.000 0.126 0.000 1.396 184 I HN -0.008 nan 8.210 nan 0.000 0.476 185 S N 3.849 119.589 115.700 0.067 0.000 2.528 185 S HA -0.130 4.340 4.470 -0.001 0.000 0.244 185 S C 1.114 175.785 174.600 0.119 0.000 0.982 185 S CA 1.171 59.417 58.200 0.076 0.000 0.953 185 S CB -0.262 62.975 63.200 0.063 0.000 0.754 185 S HN 0.660 nan 8.310 nan 0.000 0.529 186 E N 0.143 120.423 120.200 0.134 0.000 2.562 186 E HA 0.265 4.614 4.350 -0.001 0.000 0.214 186 E C 0.766 177.488 176.600 0.203 0.000 0.979 186 E CA -0.035 56.474 56.400 0.181 0.000 1.002 186 E CB 0.455 30.245 29.700 0.149 0.000 1.048 186 E HN 0.322 nan 8.360 nan 0.000 0.488 187 G N 0.899 109.775 108.800 0.127 0.000 2.425 187 G HA2 0.547 4.507 3.960 -0.001 0.000 0.302 187 G HA3 0.547 4.507 3.960 -0.001 0.000 0.302 187 G C -0.549 174.342 174.900 -0.015 0.000 1.159 187 G CA -0.520 44.524 45.100 -0.093 0.000 0.865 187 G HN 0.130 nan 8.290 nan 0.000 0.515 188 F N -0.901 118.835 119.950 -0.357 0.000 2.719 188 F HA 0.701 5.227 4.527 -0.001 0.000 0.309 188 F C -1.367 174.323 175.800 -0.184 0.000 1.138 188 F CA -1.687 56.240 58.000 -0.121 0.000 0.943 188 F CB 1.241 40.347 39.000 0.176 0.000 1.304 188 F HN 0.393 nan 8.300 nan 0.000 0.445 189 I N 3.173 123.858 120.570 0.193 0.000 2.466 189 I HA 0.502 4.671 4.170 -0.001 0.000 0.289 189 I C -1.127 175.143 176.117 0.255 0.000 1.026 189 I CA -0.760 60.608 61.300 0.113 0.000 1.078 189 I CB 1.984 40.033 38.000 0.082 0.000 1.249 189 I HN 0.508 nan 8.210 nan 0.000 0.429 190 L N 5.510 126.870 121.223 0.228 0.000 2.329 190 L HA 0.666 5.006 4.340 -0.001 0.000 0.279 190 L C -0.122 176.800 176.870 0.086 0.000 1.014 190 L CA -0.336 54.636 54.840 0.219 0.000 0.814 190 L CB 2.072 44.337 42.059 0.343 0.000 1.257 190 L HN 0.608 nan 8.230 nan 0.000 0.424 194 K N 1.099 121.471 120.400 -0.048 0.000 2.279 194 K HA 0.603 4.923 4.320 -0.001 0.000 0.238 194 K C -0.976 175.286 176.600 -0.564 0.000 1.084 194 K CA -0.777 55.333 56.287 -0.296 0.000 0.885 194 K CB 1.352 33.643 32.500 -0.347 0.000 1.319 194 K HN -0.095 nan 8.250 nan 0.000 0.494 195 K N 1.204 121.269 120.400 -0.559 0.000 2.159 195 K HA 0.312 4.632 4.320 -0.001 0.000 0.266 195 K C -1.575 174.608 176.600 -0.695 0.000 0.975 195 K CA -0.434 55.574 56.287 -0.465 0.000 0.865 195 K CB 0.612 32.981 32.500 -0.218 0.000 1.087 195 K HN 0.370 nan 8.250 nan 0.000 0.446 196 Y N 2.641 122.777 120.300 -0.273 0.000 2.338 196 Y HA 0.224 4.774 4.550 -0.001 0.000 0.333 196 Y C -0.921 174.618 175.900 -0.602 0.000 0.968 196 Y CA -0.944 56.791 58.100 -0.608 0.000 1.123 196 Y CB 1.142 38.909 38.460 -1.156 0.000 1.165 196 Y HN 0.451 nan 8.280 nan 0.000 0.452 197 Y N 3.763 123.763 120.300 -0.499 0.000 2.328 197 Y HA 0.585 5.135 4.550 -0.001 0.000 0.337 197 Y C -1.404 174.208 175.900 -0.481 0.000 1.008 197 Y CA -1.193 56.679 58.100 -0.380 0.000 1.129 197 Y CB 0.840 39.182 38.460 -0.196 0.000 1.185 197 Y HN 0.605 nan 8.280 nan 0.000 0.476 198 W N 4.031 124.859 121.300 -0.787 0.000 3.062 198 W HA 0.452 5.112 4.660 -0.001 0.000 0.336 198 W C -1.125 174.788 176.519 -1.010 0.000 1.224 198 W CA -1.014 55.936 57.345 -0.658 0.000 1.159 198 W CB 2.191 31.319 29.460 -0.552 0.000 1.454 198 W HN 0.498 nan 8.180 nan 0.000 0.569 199 E N 0.471 120.583 120.200 -0.147 0.000 2.266 199 E HA 0.340 4.690 4.350 -0.001 0.000 0.268 199 E C -0.571 176.105 176.600 0.127 0.000 0.879 199 E CA -0.609 55.765 56.400 -0.044 0.000 0.762 199 E CB 3.201 32.959 29.700 0.097 0.000 1.199 199 E HN 0.098 nan 8.360 nan 0.000 0.422 200 T N 0.690 115.393 114.554 0.248 0.000 2.874 200 T HA 0.122 4.471 4.350 -0.001 0.000 0.281 200 T C 1.036 175.822 174.700 0.144 0.000 0.994 200 T CA -0.418 61.810 62.100 0.214 0.000 1.015 200 T CB 0.536 69.552 68.868 0.246 0.000 1.028 200 T HN 0.374 nan 8.240 nan 0.000 0.523 201 N N 1.043 119.812 118.700 0.115 0.000 2.270 201 N HA -0.003 4.736 4.740 -0.001 0.000 0.181 201 N C 0.509 176.089 175.510 0.117 0.000 1.016 201 N CA 0.669 53.787 53.050 0.113 0.000 0.870 201 N CB -0.060 38.498 38.487 0.118 0.000 0.979 201 N HN 0.696 nan 8.380 nan 0.000 0.431 202 S N -1.404 114.367 115.700 0.118 0.000 2.570 202 S HA 0.721 5.191 4.470 -0.001 0.000 0.286 202 S C 0.819 175.484 174.600 0.108 0.000 1.099 202 S CA -0.473 57.793 58.200 0.111 0.000 0.913 202 S CB 2.348 65.618 63.200 0.118 0.000 1.085 202 S HN 0.135 nan 8.310 nan 0.000 0.480 203 A N 2.099 124.977 122.820 0.096 0.000 1.892 203 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 203 A C 1.958 179.594 177.584 0.088 0.000 1.188 203 A CA 1.900 53.995 52.037 0.095 0.000 0.631 203 A CB -0.977 18.067 19.000 0.073 0.000 0.822 203 A HN 0.894 nan 8.150 nan 0.000 0.447 204 K N -0.569 119.872 120.400 0.068 0.000 2.147 204 K HA -0.127 4.192 4.320 -0.001 0.000 0.205 204 K C 1.950 178.574 176.600 0.040 0.000 1.049 204 K CA 1.383 57.697 56.287 0.045 0.000 0.936 204 K CB -0.144 32.377 32.500 0.034 0.000 0.722 204 K HN 0.623 nan 8.250 nan 0.000 0.446 205 E N 0.451 120.685 120.200 0.057 0.000 2.153 205 E HA -0.187 4.163 4.350 -0.001 0.000 0.194 205 E C 2.109 178.752 176.600 0.073 0.000 0.988 205 E CA 0.725 57.152 56.400 0.046 0.000 0.811 205 E CB 0.091 29.822 29.700 0.052 0.000 0.746 205 E HN 0.209 nan 8.360 nan 0.000 0.466 206 R N 0.541 121.108 120.500 0.112 0.000 2.061 206 R HA -0.126 4.213 4.340 -0.001 0.000 0.230 206 R C 2.536 178.883 176.300 0.077 0.000 1.140 206 R CA 2.098 58.278 56.100 0.134 0.000 0.940 206 R CB -0.462 29.983 30.300 0.241 0.000 0.839 206 R HN 0.203 nan 8.270 nan 0.000 0.429 207 T N -1.311 113.291 114.554 0.079 0.000 2.778 207 T HA -0.114 4.236 4.350 -0.001 0.000 0.269 207 T C 1.976 176.640 174.700 -0.060 0.000 1.050 207 T CA 1.494 63.600 62.100 0.010 0.000 1.137 207 T CB -0.577 68.299 68.868 0.013 0.000 0.860 207 T HN 0.075 nan 8.240 nan 0.000 0.468 208 V N 0.514 120.410 119.914 -0.030 0.000 2.323 208 V HA 0.023 4.143 4.120 -0.001 0.000 0.244 208 V C 2.141 178.209 176.094 -0.044 0.000 1.041 208 V CA 1.644 63.911 62.300 -0.056 0.000 1.025 208 V CB -0.785 31.000 31.823 -0.064 0.000 0.656 208 V HN 0.495 nan 8.190 nan 0.000 0.451 209 F N 0.475 120.326 119.950 -0.165 0.000 2.113 209 F HA -0.156 4.371 4.527 -0.001 0.000 0.297 209 F C 2.163 177.822 175.800 -0.236 0.000 1.103 209 F CA 1.563 59.447 58.000 -0.194 0.000 1.248 209 F CB -0.249 38.623 39.000 -0.213 0.000 0.999 209 F HN 0.034 nan 8.300 nan 0.000 0.475 210 I N 0.736 121.066 120.570 -0.399 0.000 2.286 210 I HA -0.266 3.904 4.170 -0.001 0.000 0.248 210 I C 2.242 178.115 176.117 -0.406 0.000 1.115 210 I CA 1.356 62.312 61.300 -0.572 0.000 1.392 210 I CB -1.360 36.290 38.000 -0.583 0.000 1.065 210 I HN 0.226 nan 8.210 nan 0.000 0.418 211 K N 0.260 120.550 120.400 -0.184 0.000 2.057 211 K HA -0.153 4.166 4.320 -0.001 0.000 0.207 211 K C 2.331 178.840 176.600 -0.152 0.000 1.049 211 K CA 1.595 57.873 56.287 -0.014 0.000 0.931 211 K CB -0.224 32.227 32.500 -0.082 0.000 0.714 211 K HN 0.182 nan 8.250 nan 0.000 0.440 212 S N 1.212 116.764 115.700 -0.246 0.000 2.368 212 S HA -0.144 4.326 4.470 -0.001 0.000 0.225 212 S C 1.941 176.327 174.600 -0.357 0.000 1.030 212 S CA 0.941 58.986 58.200 -0.258 0.000 0.999 212 S CB -0.128 62.937 63.200 -0.225 0.000 0.844 212 S HN 0.211 nan 8.310 nan 0.000 0.459 213 L N 1.650 122.524 121.223 -0.581 0.000 2.023 213 L HA 0.063 4.402 4.340 -0.001 0.000 0.205 213 L C 2.096 178.736 176.870 -0.383 0.000 1.073 213 L CA 1.596 56.104 54.840 -0.554 0.000 0.745 213 L CB -0.651 40.933 42.059 -0.792 0.000 0.900 213 L HN 0.286 nan 8.230 nan 0.000 0.435 214 I N -0.615 119.658 120.570 -0.495 0.000 2.163 214 I HA -0.292 3.878 4.170 -0.001 0.000 0.243 214 I C 2.429 178.397 176.117 -0.249 0.000 1.085 214 I CA 1.768 62.758 61.300 -0.516 0.000 1.347 214 I CB -2.035 35.286 38.000 -1.132 0.000 1.044 214 I HN 0.282 nan 8.210 nan 0.000 0.408 215 T N 1.930 116.372 114.554 -0.187 0.000 2.759 215 T HA -0.131 4.219 4.350 -0.001 0.000 0.269 215 T C 2.030 176.675 174.700 -0.093 0.000 1.042 215 T CA 0.909 62.963 62.100 -0.077 0.000 1.140 215 T CB -0.248 68.600 68.868 -0.033 0.000 0.864 215 T HN 0.165 nan 8.240 nan 0.000 0.455 216 L N 0.048 121.189 121.223 -0.138 0.000 2.027 216 L HA -0.073 4.267 4.340 -0.001 0.000 0.206 216 L C 2.164 178.926 176.870 -0.181 0.000 1.074 216 L CA 1.942 56.684 54.840 -0.163 0.000 0.745 216 L CB -1.076 40.870 42.059 -0.187 0.000 0.898 216 L HN 0.329 nan 8.230 nan 0.000 0.433 217 Y N 0.806 120.948 120.300 -0.265 0.000 2.081 217 Y HA -0.312 4.237 4.550 -0.001 0.000 0.280 217 Y C 2.645 178.432 175.900 -0.187 0.000 1.163 217 Y CA 2.380 60.331 58.100 -0.250 0.000 1.135 217 Y CB -0.283 38.106 38.460 -0.117 0.000 0.970 217 Y HN 0.142 nan 8.280 nan 0.000 0.498 218 I N -0.037 120.596 120.570 0.105 0.000 2.151 218 I HA -0.400 3.770 4.170 -0.001 0.000 0.243 218 I C 2.327 178.401 176.117 -0.071 0.000 1.080 218 I CA 1.510 62.848 61.300 0.064 0.000 1.339 218 I CB -0.573 37.463 38.000 0.060 0.000 1.039 218 I HN 0.361 nan 8.210 nan 0.000 0.409 219 Q N 0.188 119.917 119.800 -0.119 0.000 2.170 219 Q HA -0.162 4.178 4.340 -0.001 0.000 0.203 219 Q C 2.240 178.112 176.000 -0.214 0.000 0.976 219 Q CA 2.178 57.895 55.803 -0.143 0.000 0.858 219 Q CB -0.705 27.953 28.738 -0.133 0.000 0.907 219 Q HN 0.666 nan 8.270 nan 0.000 0.433 220 T N -3.693 110.635 114.554 -0.376 0.000 3.065 220 T HA 0.158 4.508 4.350 -0.001 0.000 0.252 220 T C 0.759 175.185 174.700 -0.457 0.000 1.099 220 T CA -0.066 61.739 62.100 -0.492 0.000 1.063 220 T CB -0.126 68.310 68.868 -0.719 0.000 0.948 220 T HN 0.115 nan 8.240 nan 0.000 0.506 221 F N 1.718 121.485 119.950 -0.304 0.000 2.627 221 F HA 0.456 4.983 4.527 -0.001 0.000 0.329 221 F C 0.031 175.599 175.800 -0.386 0.000 1.378 221 F CA -1.192 56.601 58.000 -0.345 0.000 1.134 221 F CB 0.336 39.017 39.000 -0.532 0.000 1.229 221 F HN 0.010 nan 8.300 nan 0.000 0.537 222 E N 1.322 121.429 120.200 -0.155 0.000 2.149 222 E HA -0.230 4.120 4.350 -0.001 0.000 0.191 222 E C 1.181 177.618 176.600 -0.272 0.000 1.384 222 E CA 1.109 57.364 56.400 -0.242 0.000 0.698 222 E CB -1.232 28.285 29.700 -0.306 0.000 1.086 222 E HN 0.856 nan 8.360 nan 0.000 0.338 223 G N -0.505 108.233 108.800 -0.104 0.000 2.175 223 G HA2 -0.407 3.553 3.960 -0.001 0.000 0.265 223 G HA3 -0.407 3.553 3.960 -0.001 0.000 0.265 223 G C 0.253 175.245 174.900 0.152 0.000 0.979 223 G CA 0.679 45.786 45.100 0.011 0.000 0.663 223 G HN 0.684 nan 8.290 nan 0.000 0.533 224 H N -1.498 117.660 119.070 0.146 0.000 2.544 224 H HA 0.643 5.198 4.556 -0.001 0.000 0.365 224 H C -0.094 175.492 175.328 0.428 0.000 1.268 224 H CA -0.184 55.999 56.048 0.225 0.000 1.400 224 H CB 2.048 31.933 29.762 0.205 0.000 1.538 224 H HN 0.339 nan 8.280 nan 0.000 0.597 225 V N 1.863 122.083 119.914 0.509 0.000 3.000 225 V HA 0.235 4.354 4.120 -0.001 0.000 0.300 225 V C -2.553 173.489 176.094 -0.086 0.000 1.251 225 V CA -1.850 60.558 62.300 0.180 0.000 0.972 225 V CB 2.341 34.220 31.823 0.093 0.000 1.065 225 V HN 0.555 nan 8.190 nan 0.000 0.431 226 P HA 0.197 nan 4.420 nan 0.000 0.282 226 P C -0.903 176.364 177.300 -0.055 0.000 1.286 226 P CA -0.149 62.787 63.100 -0.273 0.000 0.777 226 P CB 0.406 31.858 31.700 -0.413 0.000 1.184 227 E N 0.279 120.487 120.200 0.014 0.000 2.290 227 E HA 0.174 4.523 4.350 -0.001 0.000 0.277 227 E C -1.029 175.677 176.600 0.176 0.000 1.035 227 E CA -0.373 56.117 56.400 0.149 0.000 0.873 227 E CB 0.090 29.857 29.700 0.111 0.000 1.029 227 E HN 0.134 nan 8.360 nan 0.000 0.419 228 L N 4.638 126.023 121.223 0.270 0.000 2.289 228 L HA 0.315 4.655 4.340 -0.001 0.000 0.285 228 L C -0.546 176.453 176.870 0.215 0.000 1.049 228 L CA -0.554 54.435 54.840 0.248 0.000 0.804 228 L CB 1.646 43.752 42.059 0.079 0.000 1.195 228 L HN 0.274 nan 8.230 nan 0.000 0.428 229 V N 3.610 123.654 119.914 0.216 0.000 2.483 229 V HA 0.450 4.570 4.120 -0.001 0.000 0.297 229 V C 0.079 176.012 176.094 -0.268 0.000 1.027 229 V CA -0.781 61.515 62.300 -0.008 0.000 0.855 229 V CB 1.458 33.275 31.823 -0.011 0.000 0.995 229 V HN 0.850 nan 8.190 nan 0.000 0.424 230 N N 1.643 120.226 118.700 -0.194 0.000 2.878 230 N HA -0.176 4.564 4.740 -0.001 0.000 0.247 230 N C -0.465 174.870 175.510 -0.291 0.000 1.021 230 N CA 1.154 54.044 53.050 -0.266 0.000 0.873 230 N CB -0.788 37.491 38.487 -0.347 0.000 1.128 230 N HN 0.770 nan 8.380 nan 0.000 0.571 231 W N 1.297 122.580 121.300 -0.028 0.000 2.381 231 W HA 0.318 4.977 4.660 -0.001 0.000 0.329 231 W C 0.849 177.305 176.519 -0.105 0.000 1.157 231 W CA -0.650 56.676 57.345 -0.032 0.000 1.240 231 W CB 0.627 30.155 29.460 0.113 0.000 1.199 231 W HN -0.115 nan 8.180 nan 0.000 0.579 232 D N 3.322 123.800 120.400 0.130 0.000 2.374 232 D HA 0.048 4.688 4.640 -0.001 0.000 0.240 232 D C 1.139 177.361 176.300 -0.130 0.000 1.229 232 D CA 0.174 54.156 54.000 -0.030 0.000 0.895 232 D CB 0.809 41.564 40.800 -0.075 0.000 1.046 232 D HN 0.422 nan 8.370 nan 0.000 0.498 233 L N 2.891 124.070 121.223 -0.073 0.000 2.151 233 L HA -0.301 4.039 4.340 -0.001 0.000 0.215 233 L C 2.416 179.187 176.870 -0.166 0.000 1.084 233 L CA 1.528 56.327 54.840 -0.068 0.000 0.764 233 L CB -0.697 41.341 42.059 -0.034 0.000 0.891 233 L HN 0.425 nan 8.230 nan 0.000 0.435 234 S N -0.347 115.239 115.700 -0.189 0.000 2.500 234 S HA -0.135 4.334 4.470 -0.001 0.000 0.239 234 S C 1.820 176.125 174.600 -0.492 0.000 0.989 234 S CA 0.756 58.814 58.200 -0.238 0.000 0.951 234 S CB -0.547 62.554 63.200 -0.165 0.000 0.759 234 S HN 0.434 nan 8.310 nan 0.000 0.523 235 L N -0.737 120.093 121.223 -0.655 0.000 2.141 235 L HA 0.051 4.391 4.340 -0.001 0.000 0.209 235 L C 1.081 177.333 176.870 -1.030 0.000 1.094 235 L CA 1.096 55.370 54.840 -0.943 0.000 0.763 235 L CB -0.371 40.931 42.059 -1.261 0.000 0.908 235 L HN 0.352 nan 8.230 nan 0.000 0.437 236 F N -2.475 117.265 119.950 -0.350 0.000 2.684 236 F HA 0.243 4.769 4.527 -0.001 0.000 0.298 236 F C -0.271 175.482 175.800 -0.078 0.000 1.120 236 F CA -1.382 56.474 58.000 -0.240 0.000 1.332 236 F CB -0.900 37.983 39.000 -0.194 0.000 0.986 236 F HN -0.126 nan 8.300 nan 0.000 0.524 237 Y N 0.622 120.928 120.300 0.011 0.000 3.001 237 Y HA -0.052 4.498 4.550 -0.001 0.000 0.187 237 Y C -0.132 175.798 175.900 0.049 0.000 1.462 237 Y CA -0.371 57.737 58.100 0.013 0.000 0.936 237 Y CB -1.885 36.580 38.460 0.008 0.000 1.337 237 Y HN 0.222 nan 8.280 nan 0.000 0.428 238 L N -1.814 119.496 121.223 0.145 0.000 3.064 238 L HA 1.001 5.341 4.340 -0.001 0.000 0.282 238 L C -0.772 176.157 176.870 0.098 0.000 1.045 238 L CA -0.994 53.930 54.840 0.140 0.000 0.986 238 L CB 1.650 43.815 42.059 0.175 0.000 1.571 238 L HN -0.096 nan 8.230 nan 0.000 0.377 239 D N -2.698 117.772 120.400 0.115 0.000 2.838 239 D HA 0.365 5.005 4.640 -0.001 0.000 0.334 239 D C 0.420 176.808 176.300 0.147 0.000 1.315 239 D CA -0.301 53.755 54.000 0.094 0.000 0.917 239 D CB 0.374 41.215 40.800 0.069 0.000 1.435 239 D HN 0.565 nan 8.370 nan 0.000 0.517 240 E N -0.271 120.005 120.200 0.126 0.000 2.082 240 E HA -0.263 4.087 4.350 -0.001 0.000 0.215 240 E C 1.984 178.691 176.600 0.178 0.000 1.048 240 E CA 2.580 59.083 56.400 0.172 0.000 0.869 240 E CB -0.124 29.642 29.700 0.111 0.000 0.773 240 E HN 0.410 nan 8.360 nan 0.000 0.466 241 R N 0.490 121.059 120.500 0.116 0.000 2.103 241 R HA -0.096 4.244 4.340 -0.001 0.000 0.234 241 R C 2.423 178.782 176.300 0.098 0.000 1.132 241 R CA 1.854 58.006 56.100 0.087 0.000 0.925 241 R CB -1.569 28.771 30.300 0.065 0.000 0.842 241 R HN 0.128 nan 8.270 nan 0.000 0.430 242 S N 1.395 117.165 115.700 0.117 0.000 2.369 242 S HA -0.258 4.212 4.470 -0.001 0.000 0.225 242 S C 1.847 176.542 174.600 0.159 0.000 1.043 242 S CA 1.732 60.008 58.200 0.127 0.000 1.074 242 S CB -0.841 62.443 63.200 0.141 0.000 0.962 242 S HN 0.425 nan 8.310 nan 0.000 0.433 243 Y N 2.956 123.294 120.300 0.065 0.000 2.040 243 Y HA -0.273 4.277 4.550 -0.001 0.000 0.275 243 Y C 2.528 178.457 175.900 0.047 0.000 1.171 243 Y CA 1.992 60.129 58.100 0.062 0.000 1.123 243 Y CB -0.896 37.605 38.460 0.069 0.000 0.963 243 Y HN 0.157 nan 8.280 nan 0.000 0.493 244 Q N 0.348 120.077 119.800 -0.118 0.000 2.096 244 Q HA -0.234 4.106 4.340 -0.001 0.000 0.208 244 Q C 2.208 178.111 176.000 -0.162 0.000 0.993 244 Q CA 1.981 57.654 55.803 -0.217 0.000 0.862 244 Q CB -0.541 28.163 28.738 -0.056 0.000 0.915 244 Q HN 0.490 nan 8.270 nan 0.000 0.416 245 R N 0.146 120.612 120.500 -0.058 0.000 2.075 245 R HA 0.024 4.363 4.340 -0.001 0.000 0.232 245 R C 2.127 178.416 176.300 -0.018 0.000 1.126 245 R CA 1.273 57.359 56.100 -0.023 0.000 0.963 245 R CB -0.894 29.421 30.300 0.025 0.000 0.858 245 R HN 0.314 nan 8.270 nan 0.000 0.435 246 A N 1.732 124.556 122.820 0.007 0.000 1.897 246 A HA -0.021 4.299 4.320 -0.001 0.000 0.215 246 A C 1.190 178.754 177.584 -0.033 0.000 1.181 246 A CA 0.674 52.756 52.037 0.074 0.000 0.620 246 A CB -0.774 18.318 19.000 0.153 0.000 0.821 246 A HN 0.166 nan 8.150 nan 0.000 0.443 247 V N 0.846 120.666 119.914 -0.157 0.000 2.742 247 V HA 0.079 4.199 4.120 -0.001 0.000 0.302 247 V C 0.524 176.513 176.094 -0.176 0.000 1.133 247 V CA 0.042 62.221 62.300 -0.202 0.000 1.284 247 V CB -1.498 30.081 31.823 -0.407 0.000 0.850 247 V HN 0.538 nan 8.190 nan 0.000 0.494 248 I N 0.000 120.496 120.570 -0.123 0.000 2.984 248 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 248 I CA 0.000 61.212 61.300 -0.146 0.000 1.566 248 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 248 I HN 0.000 nan 8.210 nan 0.000 0.494