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 3mjp_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHWSAEEKQL ITGLWGKVNV AECGAEALAR LLIVYPWTQR FFASFGNLSS DATA SEQUENCE PTAILGNPMV RAHGKKVLTS FGDAVKNLDN IKNTFSQLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGDIL IIVLAAHFTK DFTPECQAAW QKLVRVVAHA LARKYH 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.944 176.094 -0.249 0.000 1.182 1 V CA 0.000 62.152 62.300 -0.246 0.000 1.235 1 V CB 0.000 31.605 31.823 -0.364 0.000 1.184 2 H N 3.698 122.499 119.070 -0.448 0.000 2.658 2 H HA 0.677 5.236 4.556 0.004 0.000 0.337 2 H C -1.439 173.605 175.328 -0.474 0.000 1.009 2 H CA -0.343 55.507 56.048 -0.330 0.000 1.231 2 H CB 1.082 30.736 29.762 -0.180 0.000 1.508 2 H HN 0.616 nan 8.280 nan 0.000 0.517 3 W N 4.017 125.078 121.300 -0.397 0.000 2.578 3 W HA 0.550 5.212 4.660 0.004 0.000 0.346 3 W C -0.077 176.198 176.519 -0.405 0.000 1.075 3 W CA -0.574 56.608 57.345 -0.272 0.000 1.233 3 W CB 1.574 30.906 29.460 -0.213 0.000 1.358 3 W HN 0.686 nan 8.180 nan 0.000 0.574 4 S N 0.229 116.006 115.700 0.128 0.000 2.921 4 S HA 0.780 5.253 4.470 0.005 0.000 0.315 4 S C 0.687 175.343 174.600 0.093 0.000 1.087 4 S CA -0.218 58.065 58.200 0.138 0.000 0.877 4 S CB 0.876 64.226 63.200 0.250 0.000 1.340 4 S HN 0.563 nan 8.310 nan 0.000 0.622 5 A N 0.475 123.346 122.820 0.086 0.000 1.930 5 A HA 0.109 4.432 4.320 0.005 0.000 0.215 5 A C 1.699 179.312 177.584 0.048 0.000 1.176 5 A CA 1.247 53.316 52.037 0.053 0.000 0.632 5 A CB -0.973 18.055 19.000 0.047 0.000 0.819 5 A HN 0.841 nan 8.150 nan 0.000 0.445 6 E N 0.181 120.416 120.200 0.058 0.000 2.385 6 E HA -0.007 4.345 4.350 0.005 0.000 0.194 6 E C 1.556 178.191 176.600 0.059 0.000 1.013 6 E CA 0.787 57.217 56.400 0.049 0.000 0.866 6 E CB 0.011 29.736 29.700 0.043 0.000 0.832 6 E HN 0.691 nan 8.360 nan 0.000 0.500 7 E N 1.072 121.324 120.200 0.085 0.000 2.102 7 E HA -0.016 4.337 4.350 0.005 0.000 0.190 7 E C 1.687 178.317 176.600 0.051 0.000 0.971 7 E CA 0.456 56.926 56.400 0.117 0.000 0.821 7 E CB 0.062 29.905 29.700 0.238 0.000 0.777 7 E HN 0.077 nan 8.360 nan 0.000 0.460 8 K N 1.294 121.705 120.400 0.019 0.000 2.097 8 K HA -0.211 4.112 4.320 0.005 0.000 0.206 8 K C 2.370 178.940 176.600 -0.049 0.000 1.049 8 K CA 1.614 57.858 56.287 -0.072 0.000 0.933 8 K CB -0.023 32.440 32.500 -0.061 0.000 0.717 8 K HN 0.111 nan 8.250 nan 0.000 0.442 9 Q N 0.846 120.646 119.800 -0.001 0.000 2.020 9 Q HA -0.184 4.159 4.340 0.005 0.000 0.202 9 Q C 1.911 177.941 176.000 0.050 0.000 0.982 9 Q CA 1.618 57.435 55.803 0.023 0.000 0.838 9 Q CB -0.339 28.417 28.738 0.030 0.000 0.899 9 Q HN 0.240 nan 8.270 nan 0.000 0.423 10 L N 0.441 121.700 121.223 0.060 0.000 2.093 10 L HA -0.139 4.204 4.340 0.005 0.000 0.208 10 L C 2.593 179.588 176.870 0.207 0.000 1.085 10 L CA 0.880 55.797 54.840 0.130 0.000 0.755 10 L CB -0.443 41.696 42.059 0.133 0.000 0.904 10 L HN 0.305 nan 8.230 nan 0.000 0.435 11 I N -0.407 120.158 120.570 -0.007 0.000 2.076 11 I HA -0.320 3.853 4.170 0.005 0.000 0.237 11 I C 2.566 178.765 176.117 0.137 0.000 1.059 11 I CA 1.908 63.111 61.300 -0.162 0.000 1.317 11 I CB -0.597 37.107 38.000 -0.494 0.000 1.037 11 I HN 0.243 nan 8.210 nan 0.000 0.398 12 T N 0.302 114.888 114.554 0.053 0.000 2.759 12 T HA -0.139 4.214 4.350 0.005 0.000 0.269 12 T C 1.723 176.572 174.700 0.249 0.000 1.042 12 T CA 1.572 63.756 62.100 0.140 0.000 1.140 12 T CB -0.619 68.276 68.868 0.044 0.000 0.864 12 T HN 0.621 nan 8.240 nan 0.000 0.455 13 G N 0.896 109.809 108.800 0.189 0.000 2.411 13 G HA2 -0.026 3.936 3.960 0.005 0.000 0.213 13 G HA3 -0.026 3.936 3.960 0.005 0.000 0.213 13 G C 1.445 176.432 174.900 0.145 0.000 1.166 13 G CA -0.058 45.128 45.100 0.143 0.000 0.802 13 G HN 0.359 nan 8.290 nan 0.000 0.533 14 L N 0.109 121.453 121.223 0.202 0.000 2.141 14 L HA 0.019 4.362 4.340 0.005 0.000 0.209 14 L C 2.342 179.319 176.870 0.179 0.000 1.094 14 L CA 1.391 56.256 54.840 0.040 0.000 0.763 14 L CB -0.638 41.470 42.059 0.083 0.000 0.908 14 L HN 0.574 nan 8.230 nan 0.000 0.437 15 W N 1.008 122.467 121.300 0.265 0.000 2.358 15 W HA -0.173 4.489 4.660 0.004 0.000 0.303 15 W C 1.668 178.292 176.519 0.175 0.000 1.208 15 W CA 1.207 58.721 57.345 0.283 0.000 1.274 15 W CB -0.336 29.310 29.460 0.309 0.000 1.138 15 W HN 0.296 nan 8.180 nan 0.000 0.515 16 G N 0.711 109.554 108.800 0.072 0.000 2.708 16 G HA2 -0.195 3.768 3.960 0.005 0.000 0.210 16 G HA3 -0.195 3.768 3.960 0.005 0.000 0.210 16 G C 1.127 175.998 174.900 -0.049 0.000 1.141 16 G CA 0.486 45.547 45.100 -0.065 0.000 0.788 16 G HN 0.311 nan 8.290 nan 0.000 0.531 17 K N -0.626 119.794 120.400 0.034 0.000 2.520 17 K HA 0.239 4.562 4.320 0.005 0.000 0.206 17 K C -0.280 176.566 176.600 0.411 0.000 1.122 17 K CA -0.220 56.190 56.287 0.204 0.000 1.045 17 K CB 1.928 34.604 32.500 0.295 0.000 0.932 17 K HN 0.055 nan 8.250 nan 0.000 0.571 18 V N 3.065 123.096 119.914 0.196 0.000 2.408 18 V HA 0.053 4.176 4.120 0.005 0.000 0.267 18 V C 0.366 176.345 176.094 -0.192 0.000 1.047 18 V CA -0.809 61.548 62.300 0.095 0.000 0.937 18 V CB 0.693 32.533 31.823 0.029 0.000 0.999 18 V HN 0.303 nan 8.190 nan 0.000 0.472 19 N N 4.935 123.459 118.700 -0.294 0.000 2.598 19 N HA -0.039 4.704 4.740 0.005 0.000 0.300 19 N C 1.193 176.548 175.510 -0.259 0.000 1.224 19 N CA 0.277 53.141 53.050 -0.310 0.000 1.125 19 N CB 0.703 38.940 38.487 -0.416 0.000 1.468 19 N HN 0.501 nan 8.380 nan 0.000 0.504 20 V N 2.554 122.332 119.914 -0.227 0.000 2.613 20 V HA -0.338 3.784 4.120 0.005 0.000 0.259 20 V C 2.176 178.206 176.094 -0.107 0.000 1.099 20 V CA 2.210 64.415 62.300 -0.159 0.000 1.115 20 V CB -0.825 30.896 31.823 -0.170 0.000 0.686 20 V HN 0.704 nan 8.190 nan 0.000 0.481 21 A N -0.502 122.248 122.820 -0.117 0.000 1.840 21 A HA -0.114 4.209 4.320 0.005 0.000 0.214 21 A C 2.142 179.659 177.584 -0.111 0.000 1.198 21 A CA 1.383 53.365 52.037 -0.092 0.000 0.608 21 A CB -0.502 18.448 19.000 -0.083 0.000 0.839 21 A HN 0.470 nan 8.150 nan 0.000 0.443 22 E N -0.047 120.061 120.200 -0.153 0.000 2.033 22 E HA -0.186 4.167 4.350 0.005 0.000 0.199 22 E C 2.127 178.628 176.600 -0.165 0.000 1.011 22 E CA 1.485 57.783 56.400 -0.169 0.000 0.815 22 E CB -1.214 28.345 29.700 -0.235 0.000 0.755 22 E HN 0.599 nan 8.360 nan 0.000 0.451 23 C N 0.184 119.370 119.300 -0.189 0.000 2.429 23 C HA -0.041 4.422 4.460 0.005 0.000 0.277 23 C C 2.674 177.584 174.990 -0.133 0.000 1.262 23 C CA 0.923 59.842 59.018 -0.166 0.000 1.733 23 C CB -1.323 26.320 27.740 -0.162 0.000 2.010 23 C HN 0.626 nan 8.230 nan 0.000 0.483 24 G N 0.342 109.073 108.800 -0.114 0.000 2.418 24 G HA2 -0.053 3.910 3.960 0.005 0.000 0.217 24 G HA3 -0.053 3.910 3.960 0.005 0.000 0.217 24 G C 1.883 176.721 174.900 -0.105 0.000 1.158 24 G CA 1.087 46.126 45.100 -0.102 0.000 0.771 24 G HN 0.611 nan 8.290 nan 0.000 0.545 25 A N 0.727 123.490 122.820 -0.095 0.000 1.877 25 A HA -0.045 4.277 4.320 0.005 0.000 0.216 25 A C 2.185 179.708 177.584 -0.101 0.000 1.186 25 A CA 1.876 53.861 52.037 -0.086 0.000 0.620 25 A CB -0.413 18.542 19.000 -0.075 0.000 0.822 25 A HN 0.386 nan 8.150 nan 0.000 0.443 26 E N -0.346 119.789 120.200 -0.109 0.000 2.204 26 E HA -0.049 4.303 4.350 0.005 0.000 0.194 26 E C 2.290 178.824 176.600 -0.110 0.000 0.989 26 E CA 0.653 56.989 56.400 -0.108 0.000 0.824 26 E CB -0.264 29.370 29.700 -0.110 0.000 0.756 26 E HN 0.594 nan 8.360 nan 0.000 0.477 27 A N 1.853 124.603 122.820 -0.117 0.000 1.836 27 A HA -0.230 4.093 4.320 0.005 0.000 0.215 27 A C 2.200 179.707 177.584 -0.128 0.000 1.214 27 A CA 1.544 53.512 52.037 -0.115 0.000 0.636 27 A CB -1.049 17.872 19.000 -0.132 0.000 0.847 27 A HN 0.273 nan 8.150 nan 0.000 0.451 28 L N -0.546 120.579 121.223 -0.163 0.000 2.189 28 L HA -0.163 4.179 4.340 0.005 0.000 0.214 28 L C 2.606 179.328 176.870 -0.246 0.000 1.097 28 L CA 2.253 56.950 54.840 -0.239 0.000 0.764 28 L CB -0.532 41.345 42.059 -0.304 0.000 0.900 28 L HN 0.439 nan 8.230 nan 0.000 0.436 29 A N -0.550 122.163 122.820 -0.179 0.000 1.872 29 A HA -0.145 4.178 4.320 0.005 0.000 0.214 29 A C 2.324 179.825 177.584 -0.138 0.000 1.187 29 A CA 1.339 53.283 52.037 -0.155 0.000 0.614 29 A CB -0.448 18.482 19.000 -0.118 0.000 0.826 29 A HN 0.449 nan 8.150 nan 0.000 0.442 30 R N -0.786 119.642 120.500 -0.119 0.000 2.097 30 R HA -0.188 4.155 4.340 0.005 0.000 0.236 30 R C 2.140 178.366 176.300 -0.123 0.000 1.135 30 R CA 1.635 57.665 56.100 -0.117 0.000 0.934 30 R CB -1.234 29.014 30.300 -0.086 0.000 0.846 30 R HN 0.482 nan 8.270 nan 0.000 0.431 31 L N 1.058 122.238 121.223 -0.071 0.000 2.013 31 L HA -0.202 4.140 4.340 0.005 0.000 0.212 31 L C 2.306 179.120 176.870 -0.093 0.000 1.073 31 L CA 1.437 56.267 54.840 -0.017 0.000 0.753 31 L CB -0.459 41.602 42.059 0.003 0.000 0.890 31 L HN 0.103 nan 8.230 nan 0.000 0.432 32 L N -0.847 120.287 121.223 -0.149 0.000 2.079 32 L HA -0.207 4.136 4.340 0.005 0.000 0.210 32 L C 2.182 178.980 176.870 -0.119 0.000 1.081 32 L CA 1.791 56.546 54.840 -0.141 0.000 0.752 32 L CB -0.757 41.179 42.059 -0.205 0.000 0.896 32 L HN 0.286 nan 8.230 nan 0.000 0.433 33 I N -2.265 118.221 120.570 -0.140 0.000 2.641 33 I HA -0.152 4.020 4.170 0.005 0.000 0.232 33 I C 2.250 178.232 176.117 -0.226 0.000 1.060 33 I CA 0.444 61.656 61.300 -0.147 0.000 1.417 33 I CB -0.569 37.353 38.000 -0.130 0.000 1.227 33 I HN -0.184 nan 8.210 nan 0.000 0.434 34 V N 0.052 119.768 119.914 -0.330 0.000 2.511 34 V HA -0.268 3.855 4.120 0.005 0.000 0.257 34 V C 0.024 175.582 176.094 -0.893 0.000 1.088 34 V CA 1.691 63.630 62.300 -0.602 0.000 1.098 34 V CB -1.088 30.285 31.823 -0.749 0.000 0.674 34 V HN 0.355 nan 8.190 nan 0.000 0.470 35 Y N -1.707 118.392 120.300 -0.335 0.000 2.749 35 Y HA 0.415 4.968 4.550 0.004 0.000 0.343 35 Y C -2.008 173.489 175.900 -0.672 0.000 1.015 35 Y CA -2.724 54.935 58.100 -0.735 0.000 1.270 35 Y CB 0.706 38.356 38.460 -1.351 0.000 1.097 35 Y HN 0.100 nan 8.280 nan 0.000 0.571 36 P HA -0.135 nan 4.420 nan 0.000 0.231 36 P C 1.037 178.385 177.300 0.079 0.000 1.158 36 P CA 1.256 64.341 63.100 -0.026 0.000 0.763 36 P CB -0.074 31.662 31.700 0.059 0.000 0.805 37 W N -0.504 120.894 121.300 0.164 0.000 2.453 37 W HA -0.050 4.612 4.660 0.003 0.000 0.289 37 W C 1.572 178.201 176.519 0.184 0.000 1.215 37 W CA 1.455 58.881 57.345 0.136 0.000 1.297 37 W CB -2.337 27.193 29.460 0.117 0.000 1.113 37 W HN -0.104 nan 8.180 nan 0.000 0.551 38 T N -0.930 113.655 114.554 0.052 0.000 3.155 38 T HA -0.121 4.232 4.350 0.005 0.000 0.264 38 T C 1.379 176.357 174.700 0.463 0.000 1.160 38 T CA 1.290 63.662 62.100 0.454 0.000 1.075 38 T CB -0.519 68.574 68.868 0.375 0.000 0.921 38 T HN 0.500 nan 8.240 nan 0.000 0.533 39 Q N 0.953 120.917 119.800 0.273 0.000 2.297 39 Q HA -0.050 4.292 4.340 0.005 0.000 0.204 39 Q C 2.546 178.681 176.000 0.224 0.000 0.962 39 Q CA 1.078 57.042 55.803 0.268 0.000 0.879 39 Q CB -0.173 28.654 28.738 0.148 0.000 0.947 39 Q HN 0.809 nan 8.270 nan 0.000 0.462 40 R N -0.110 120.463 120.500 0.122 0.000 2.066 40 R HA -0.098 4.245 4.340 0.005 0.000 0.232 40 R C 1.717 178.008 176.300 -0.014 0.000 1.131 40 R CA 1.245 57.354 56.100 0.014 0.000 0.955 40 R CB -0.832 29.408 30.300 -0.100 0.000 0.851 40 R HN -0.001 nan 8.270 nan 0.000 0.432 41 F N 1.499 121.438 119.950 -0.017 0.000 2.085 41 F HA -0.174 4.356 4.527 0.004 0.000 0.299 41 F C 1.103 176.649 175.800 -0.423 0.000 1.096 41 F CA 1.478 59.315 58.000 -0.271 0.000 1.227 41 F CB -0.393 38.320 39.000 -0.478 0.000 0.983 41 F HN -0.046 nan 8.300 nan 0.000 0.482 42 F N -1.047 119.029 119.950 0.210 0.000 2.975 42 F HA 0.500 5.029 4.527 0.004 0.000 0.311 42 F C 1.229 177.147 175.800 0.197 0.000 1.239 42 F CA -0.140 57.910 58.000 0.085 0.000 1.282 42 F CB -0.875 37.919 39.000 -0.344 0.000 1.071 42 F HN -0.096 nan 8.300 nan 0.000 0.516 43 A N -0.361 122.630 122.820 0.285 0.000 1.929 43 A HA -0.117 4.205 4.320 0.005 0.000 0.216 43 A C 2.099 179.821 177.584 0.230 0.000 1.176 43 A CA 1.321 53.486 52.037 0.213 0.000 0.628 43 A CB -0.437 18.638 19.000 0.124 0.000 0.816 43 A HN 0.319 nan 8.150 nan 0.000 0.444 44 S N -1.313 114.544 115.700 0.262 0.000 2.930 44 S HA 0.292 4.764 4.470 0.005 0.000 0.257 44 S C 0.220 174.932 174.600 0.186 0.000 1.208 44 S CA -0.320 57.988 58.200 0.180 0.000 1.233 44 S CB -0.957 62.302 63.200 0.098 0.000 0.900 44 S HN 0.422 nan 8.310 nan 0.000 0.472 45 F N 0.047 120.054 119.950 0.094 0.000 2.767 45 F HA 0.376 4.906 4.527 0.005 0.000 0.323 45 F C 1.665 177.498 175.800 0.055 0.000 1.091 45 F CA 0.241 58.288 58.000 0.079 0.000 1.192 45 F CB 0.933 40.000 39.000 0.113 0.000 1.056 45 F HN 0.504 nan 8.300 nan 0.000 0.571 46 G N 1.021 109.937 108.800 0.194 0.000 2.936 46 G HA2 -0.288 3.675 3.960 0.005 0.000 0.237 46 G HA3 -0.288 3.675 3.960 0.005 0.000 0.237 46 G C -0.507 174.453 174.900 0.101 0.000 1.403 46 G CA -0.354 44.813 45.100 0.111 0.000 1.011 46 G HN 0.157 nan 8.290 nan 0.000 0.568 47 N N 1.784 120.531 118.700 0.080 0.000 2.402 47 N HA 0.544 5.286 4.740 0.005 0.000 0.252 47 N C 0.139 175.686 175.510 0.063 0.000 1.118 47 N CA 0.065 53.151 53.050 0.060 0.000 0.945 47 N CB 0.026 38.537 38.487 0.041 0.000 1.147 47 N HN 0.511 nan 8.380 nan 0.000 0.495 48 L N 2.554 123.814 121.223 0.061 0.000 3.186 48 L HA 0.154 4.496 4.340 0.005 0.000 0.317 48 L C 1.205 178.098 176.870 0.039 0.000 1.296 48 L CA -0.142 54.729 54.840 0.052 0.000 0.870 48 L CB 0.296 42.402 42.059 0.078 0.000 1.302 48 L HN 0.517 nan 8.230 nan 0.000 0.590 49 S N -1.464 114.254 115.700 0.030 0.000 2.501 49 S HA 0.113 4.585 4.470 0.005 0.000 0.220 49 S C 0.681 175.289 174.600 0.013 0.000 0.997 49 S CA 0.388 58.602 58.200 0.023 0.000 0.919 49 S CB 0.283 63.496 63.200 0.022 0.000 0.778 49 S HN 0.433 nan 8.310 nan 0.000 0.523 50 S N -0.424 115.279 115.700 0.006 0.000 2.535 50 S HA 0.521 4.994 4.470 0.005 0.000 0.272 50 S C -2.801 171.791 174.600 -0.015 0.000 1.149 50 S CA -1.029 57.169 58.200 -0.004 0.000 0.888 50 S CB 1.396 64.594 63.200 -0.003 0.000 1.110 50 S HN -0.060 nan 8.310 nan 0.000 0.463 51 P HA -0.146 nan 4.420 nan 0.000 0.218 51 P C 1.264 178.544 177.300 -0.034 0.000 1.152 51 P CA 1.841 64.919 63.100 -0.037 0.000 0.857 51 P CB -0.372 31.304 31.700 -0.040 0.000 0.787 52 T N -1.036 113.503 114.554 -0.024 0.000 2.978 52 T HA 0.118 4.471 4.350 0.005 0.000 0.262 52 T C 1.951 176.641 174.700 -0.016 0.000 1.063 52 T CA 1.066 63.153 62.100 -0.022 0.000 1.140 52 T CB -0.536 68.321 68.868 -0.018 0.000 0.886 52 T HN 0.070 nan 8.240 nan 0.000 0.470 53 A N 0.971 123.786 122.820 -0.009 0.000 2.014 53 A HA 0.106 4.429 4.320 0.005 0.000 0.218 53 A C 2.147 179.732 177.584 0.001 0.000 1.163 53 A CA 0.827 52.864 52.037 0.001 0.000 0.652 53 A CB -0.647 18.358 19.000 0.009 0.000 0.808 53 A HN 0.502 nan 8.150 nan 0.000 0.449 54 I N -0.965 119.598 120.570 -0.012 0.000 2.193 54 I HA -0.194 3.979 4.170 0.005 0.000 0.240 54 I C 2.294 178.390 176.117 -0.035 0.000 1.084 54 I CA 0.914 62.199 61.300 -0.025 0.000 1.365 54 I CB -0.299 37.674 38.000 -0.045 0.000 1.064 54 I HN 0.230 nan 8.210 nan 0.000 0.410 55 L N 0.489 121.688 121.223 -0.040 0.000 2.046 55 L HA -0.141 4.202 4.340 0.005 0.000 0.208 55 L C 2.337 179.189 176.870 -0.030 0.000 1.077 55 L CA 1.841 56.654 54.840 -0.046 0.000 0.747 55 L CB -0.725 41.305 42.059 -0.048 0.000 0.896 55 L HN 0.301 nan 8.230 nan 0.000 0.432 56 G N -1.850 106.940 108.800 -0.018 0.000 2.939 56 G HA2 -0.139 3.824 3.960 0.005 0.000 0.210 56 G HA3 -0.139 3.824 3.960 0.005 0.000 0.210 56 G C 0.489 175.395 174.900 0.010 0.000 1.160 56 G CA -0.305 44.791 45.100 -0.008 0.000 0.770 56 G HN 0.309 nan 8.290 nan 0.000 0.543 57 N N 1.726 120.440 118.700 0.022 0.000 2.411 57 N HA 0.110 4.853 4.740 0.005 0.000 0.282 57 N C -1.096 174.456 175.510 0.069 0.000 1.322 57 N CA -1.166 51.916 53.050 0.054 0.000 0.943 57 N CB 1.069 39.603 38.487 0.079 0.000 1.266 57 N HN -0.035 nan 8.380 nan 0.000 0.486 58 P HA -0.262 nan 4.420 nan 0.000 0.213 58 P C 1.515 178.869 177.300 0.090 0.000 1.176 58 P CA 1.777 64.906 63.100 0.047 0.000 0.919 58 P CB 0.017 31.733 31.700 0.026 0.000 0.791 59 M N -1.308 118.355 119.600 0.105 0.000 2.252 59 M HA -0.207 4.275 4.480 0.005 0.000 0.255 59 M C 1.906 178.493 176.300 0.478 0.000 1.085 59 M CA 1.421 56.829 55.300 0.181 0.000 1.059 59 M CB -0.962 31.630 32.600 -0.014 0.000 1.375 59 M HN -0.174 nan 8.290 nan 0.000 0.409 60 V N 0.167 120.286 119.914 0.342 0.000 2.287 60 V HA -0.296 3.827 4.120 0.005 0.000 0.248 60 V C 2.163 178.324 176.094 0.111 0.000 1.053 60 V CA 2.056 64.444 62.300 0.147 0.000 1.027 60 V CB -0.493 31.327 31.823 -0.005 0.000 0.646 60 V HN 0.488 nan 8.190 nan 0.000 0.447 61 R N -0.108 120.445 120.500 0.089 0.000 2.240 61 R HA 0.173 4.516 4.340 0.005 0.000 0.203 61 R C 2.057 178.408 176.300 0.084 0.000 1.011 61 R CA 0.886 57.013 56.100 0.046 0.000 1.007 61 R CB -0.307 29.999 30.300 0.011 0.000 0.911 61 R HN 0.479 nan 8.270 nan 0.000 0.468 62 A N 0.103 123.008 122.820 0.143 0.000 2.208 62 A HA -0.077 4.246 4.320 0.005 0.000 0.209 62 A C 1.426 179.179 177.584 0.281 0.000 1.161 62 A CA 0.898 53.030 52.037 0.158 0.000 0.782 62 A CB -0.249 18.821 19.000 0.117 0.000 0.816 62 A HN 0.217 nan 8.150 nan 0.000 0.477 63 H N -0.858 118.334 119.070 0.203 0.000 2.406 63 H HA 0.179 4.738 4.556 0.004 0.000 0.304 63 H C 2.187 177.569 175.328 0.091 0.000 1.042 63 H CA 1.195 57.372 56.048 0.214 0.000 1.360 63 H CB -0.531 29.387 29.762 0.260 0.000 1.448 63 H HN 0.280 nan 8.280 nan 0.000 0.553 64 G N 0.714 109.515 108.800 0.001 0.000 2.485 64 G HA2 -0.315 3.648 3.960 0.005 0.000 0.221 64 G HA3 -0.315 3.648 3.960 0.005 0.000 0.221 64 G C 1.692 176.564 174.900 -0.046 0.000 1.115 64 G CA 1.003 46.047 45.100 -0.094 0.000 0.751 64 G HN 0.439 nan 8.290 nan 0.000 0.567 65 K N 0.429 120.839 120.400 0.016 0.000 2.155 65 K HA 0.029 4.351 4.320 0.005 0.000 0.203 65 K C 2.068 178.702 176.600 0.058 0.000 1.052 65 K CA 0.893 57.199 56.287 0.031 0.000 0.948 65 K CB -0.074 32.453 32.500 0.045 0.000 0.728 65 K HN 0.189 nan 8.250 nan 0.000 0.448 66 K N -0.008 120.434 120.400 0.071 0.000 2.393 66 K HA 0.059 4.382 4.320 0.005 0.000 0.193 66 K C 1.431 178.079 176.600 0.079 0.000 1.026 66 K CA 0.154 56.501 56.287 0.098 0.000 1.064 66 K CB 0.893 33.491 32.500 0.164 0.000 0.833 66 K HN -0.001 nan 8.250 nan 0.000 0.521 67 V N 0.831 120.755 119.914 0.016 0.000 2.672 67 V HA -0.038 4.085 4.120 0.005 0.000 0.242 67 V C 1.944 178.099 176.094 0.100 0.000 1.059 67 V CA 0.687 63.009 62.300 0.036 0.000 1.081 67 V CB -0.064 31.696 31.823 -0.104 0.000 0.752 67 V HN 0.229 nan 8.190 nan 0.000 0.472 68 L N 0.119 121.367 121.223 0.042 0.000 2.217 68 L HA -0.105 4.238 4.340 0.005 0.000 0.211 68 L C 2.513 179.616 176.870 0.388 0.000 1.107 68 L CA 1.460 56.367 54.840 0.112 0.000 0.783 68 L CB -0.403 41.692 42.059 0.061 0.000 0.919 68 L HN 0.391 nan 8.230 nan 0.000 0.442 69 T N -1.149 113.583 114.554 0.295 0.000 2.867 69 T HA -0.128 4.225 4.350 0.005 0.000 0.268 69 T C 2.073 176.941 174.700 0.281 0.000 1.057 69 T CA 1.211 63.513 62.100 0.337 0.000 1.136 69 T CB 0.092 69.077 68.868 0.195 0.000 0.874 69 T HN 0.248 nan 8.240 nan 0.000 0.466 70 S N 0.899 116.739 115.700 0.233 0.000 2.426 70 S HA -0.101 4.372 4.470 0.005 0.000 0.220 70 S C 1.574 176.285 174.600 0.184 0.000 1.040 70 S CA 1.359 59.650 58.200 0.152 0.000 1.094 70 S CB -0.790 62.525 63.200 0.191 0.000 1.072 70 S HN 0.503 nan 8.310 nan 0.000 0.415 71 F N 1.357 121.373 119.950 0.109 0.000 2.074 71 F HA -0.360 4.169 4.527 0.004 0.000 0.289 71 F C 2.423 178.037 175.800 -0.311 0.000 1.055 71 F CA 1.157 59.178 58.000 0.035 0.000 1.286 71 F CB -0.896 38.150 39.000 0.076 0.000 0.999 71 F HN 0.425 nan 8.300 nan 0.000 0.492 72 G N -0.864 107.789 108.800 -0.244 0.000 2.408 72 G HA2 -0.241 3.722 3.960 0.005 0.000 0.217 72 G HA3 -0.241 3.722 3.960 0.005 0.000 0.217 72 G C 1.064 175.797 174.900 -0.278 0.000 1.150 72 G CA 1.166 45.895 45.100 -0.618 0.000 0.776 72 G HN 0.303 nan 8.290 nan 0.000 0.542 73 D N 0.925 121.258 120.400 -0.112 0.000 2.218 73 D HA 0.034 4.677 4.640 0.005 0.000 0.204 73 D C 2.618 178.833 176.300 -0.142 0.000 0.976 73 D CA 1.100 55.033 54.000 -0.112 0.000 0.853 73 D CB -0.209 40.518 40.800 -0.123 0.000 0.939 73 D HN 0.354 nan 8.370 nan 0.000 0.481 74 A N 0.235 122.975 122.820 -0.134 0.000 1.903 74 A HA -0.038 4.284 4.320 0.005 0.000 0.213 74 A C 2.362 179.768 177.584 -0.296 0.000 1.185 74 A CA 0.521 52.490 52.037 -0.114 0.000 0.628 74 A CB -0.621 18.392 19.000 0.021 0.000 0.830 74 A HN 0.105 nan 8.150 nan 0.000 0.446 75 V N 1.674 121.328 119.914 -0.434 0.000 2.363 75 V HA -0.383 3.740 4.120 0.005 0.000 0.254 75 V C 2.549 178.410 176.094 -0.388 0.000 1.074 75 V CA 2.625 64.598 62.300 -0.545 0.000 1.069 75 V CB -0.886 30.368 31.823 -0.949 0.000 0.659 75 V HN 0.840 nan 8.190 nan 0.000 0.455 76 K N -0.306 119.928 120.400 -0.276 0.000 2.211 76 K HA 0.025 4.347 4.320 0.005 0.000 0.201 76 K C 0.485 176.980 176.600 -0.175 0.000 1.052 76 K CA 0.668 56.847 56.287 -0.180 0.000 0.973 76 K CB -0.136 32.304 32.500 -0.100 0.000 0.766 76 K HN 0.396 nan 8.250 nan 0.000 0.466 77 N N 1.955 120.550 118.700 -0.175 0.000 3.083 77 N HA 0.079 4.822 4.740 0.005 0.000 0.260 77 N C 0.260 175.654 175.510 -0.194 0.000 1.163 77 N CA -0.068 52.899 53.050 -0.138 0.000 1.060 77 N CB 1.188 39.632 38.487 -0.072 0.000 1.345 77 N HN 0.036 nan 8.380 nan 0.000 0.515 78 L N 1.112 122.161 121.223 -0.290 0.000 1.993 78 L HA -0.038 4.305 4.340 0.005 0.000 0.206 78 L C 1.549 178.416 176.870 -0.006 0.000 1.074 78 L CA 1.687 56.272 54.840 -0.424 0.000 0.746 78 L CB -0.364 41.147 42.059 -0.913 0.000 0.896 78 L HN 0.337 nan 8.230 nan 0.000 0.435 79 D N -0.990 119.427 120.400 0.028 0.000 2.378 79 D HA -0.101 4.541 4.640 0.005 0.000 0.227 79 D C 0.862 177.197 176.300 0.059 0.000 1.012 79 D CA 0.451 54.515 54.000 0.106 0.000 0.905 79 D CB 0.025 40.862 40.800 0.062 0.000 0.895 79 D HN 0.272 nan 8.370 nan 0.000 0.532 80 N N -0.049 118.669 118.700 0.029 0.000 2.143 80 N HA 0.100 4.842 4.740 0.005 0.000 0.222 80 N C 1.572 177.107 175.510 0.042 0.000 1.264 80 N CA -0.211 52.852 53.050 0.023 0.000 0.897 80 N CB 0.598 39.084 38.487 -0.001 0.000 1.092 80 N HN 0.019 nan 8.380 nan 0.000 0.516 81 I N 1.819 122.421 120.570 0.053 0.000 2.191 81 I HA -0.463 3.710 4.170 0.005 0.000 0.248 81 I C 2.361 178.562 176.117 0.140 0.000 1.061 81 I CA 1.674 63.032 61.300 0.097 0.000 1.329 81 I CB -0.259 37.743 38.000 0.004 0.000 1.024 81 I HN 0.291 nan 8.210 nan 0.000 0.423 82 K N 0.764 121.212 120.400 0.080 0.000 2.044 82 K HA -0.240 4.082 4.320 0.005 0.000 0.210 82 K C 1.714 178.365 176.600 0.086 0.000 1.049 82 K CA 2.120 58.452 56.287 0.075 0.000 0.927 82 K CB -0.712 31.821 32.500 0.054 0.000 0.713 82 K HN 0.460 nan 8.250 nan 0.000 0.443 83 N N 0.458 119.196 118.700 0.063 0.000 2.216 83 N HA -0.059 4.683 4.740 0.005 0.000 0.183 83 N C 1.667 177.198 175.510 0.035 0.000 1.017 83 N CA 1.671 54.744 53.050 0.039 0.000 0.861 83 N CB -0.137 38.361 38.487 0.019 0.000 0.986 83 N HN 0.361 nan 8.380 nan 0.000 0.428 84 T N 0.242 114.831 114.554 0.059 0.000 2.720 84 T HA -0.107 4.246 4.350 0.005 0.000 0.268 84 T C 1.482 176.138 174.700 -0.072 0.000 1.037 84 T CA 1.193 63.296 62.100 0.005 0.000 1.144 84 T CB -0.294 68.632 68.868 0.097 0.000 0.864 84 T HN 0.206 nan 8.240 nan 0.000 0.444 85 F N 0.497 120.411 119.950 -0.061 0.000 2.749 85 F HA 0.264 4.794 4.527 0.005 0.000 0.300 85 F C 2.428 178.192 175.800 -0.061 0.000 1.103 85 F CA -0.166 57.794 58.000 -0.066 0.000 1.342 85 F CB -0.167 38.785 39.000 -0.081 0.000 1.098 85 F HN 0.062 nan 8.300 nan 0.000 0.586 86 S N 0.847 116.599 115.700 0.087 0.000 2.402 86 S HA -0.443 4.030 4.470 0.005 0.000 0.281 86 S C 2.103 176.698 174.600 -0.008 0.000 1.097 86 S CA 2.609 60.825 58.200 0.027 0.000 1.368 86 S CB -0.510 62.691 63.200 0.001 0.000 1.255 86 S HN 0.509 nan 8.310 nan 0.000 0.450 87 Q N -0.376 119.400 119.800 -0.040 0.000 2.124 87 Q HA 0.012 4.354 4.340 0.005 0.000 0.202 87 Q C 2.135 178.082 176.000 -0.088 0.000 0.977 87 Q CA 1.390 57.154 55.803 -0.064 0.000 0.850 87 Q CB -0.266 28.431 28.738 -0.069 0.000 0.901 87 Q HN 0.480 nan 8.270 nan 0.000 0.429 88 L N -0.161 121.012 121.223 -0.085 0.000 2.362 88 L HA -0.066 4.277 4.340 0.005 0.000 0.219 88 L C 2.054 178.876 176.870 -0.079 0.000 1.134 88 L CA 1.462 56.233 54.840 -0.116 0.000 0.807 88 L CB -0.717 41.299 42.059 -0.072 0.000 0.927 88 L HN 0.103 nan 8.230 nan 0.000 0.447 89 S N -0.911 114.798 115.700 0.014 0.000 2.387 89 S HA -0.141 4.332 4.470 0.005 0.000 0.226 89 S C 1.837 176.376 174.600 -0.101 0.000 1.026 89 S CA 1.023 59.224 58.200 0.001 0.000 0.972 89 S CB -0.047 63.158 63.200 0.009 0.000 0.814 89 S HN 0.554 nan 8.310 nan 0.000 0.477 90 E N 0.082 120.210 120.200 -0.119 0.000 2.268 90 E HA -0.073 4.280 4.350 0.005 0.000 0.195 90 E C 1.768 178.269 176.600 -0.164 0.000 0.995 90 E CA 0.556 56.866 56.400 -0.150 0.000 0.836 90 E CB -0.057 29.576 29.700 -0.112 0.000 0.763 90 E HN 0.357 nan 8.360 nan 0.000 0.491 91 L N 0.345 121.446 121.223 -0.204 0.000 2.023 91 L HA -0.150 4.192 4.340 0.005 0.000 0.205 91 L C 2.093 178.846 176.870 -0.194 0.000 1.073 91 L CA 1.678 56.370 54.840 -0.246 0.000 0.745 91 L CB -0.226 41.614 42.059 -0.366 0.000 0.900 91 L HN 0.184 nan 8.230 nan 0.000 0.435 92 H N -1.566 117.507 119.070 0.005 0.000 2.363 92 H HA -0.056 4.503 4.556 0.005 0.000 0.301 92 H C 2.291 177.665 175.328 0.077 0.000 1.074 92 H CA 1.544 57.648 56.048 0.094 0.000 1.354 92 H CB -0.727 29.123 29.762 0.146 0.000 1.397 92 H HN 0.417 nan 8.280 nan 0.000 0.516 93 C N 0.974 120.265 119.300 -0.014 0.000 3.083 93 C HA -0.077 4.386 4.460 0.005 0.000 0.291 93 C C 2.592 177.282 174.990 -0.500 0.000 1.277 93 C CA 0.594 59.328 59.018 -0.474 0.000 1.748 93 C CB -0.456 26.633 27.740 -1.085 0.000 2.149 93 C HN 0.534 nan 8.230 nan 0.000 0.480 94 D N 0.425 120.554 120.400 -0.453 0.000 2.097 94 D HA -0.063 4.579 4.640 0.005 0.000 0.197 94 D C 1.989 178.038 176.300 -0.418 0.000 0.984 94 D CA 1.246 54.980 54.000 -0.444 0.000 0.826 94 D CB -0.151 40.508 40.800 -0.234 0.000 0.973 94 D HN 0.523 nan 8.370 nan 0.000 0.460 95 K N 0.170 120.452 120.400 -0.197 0.000 2.293 95 K HA 0.085 4.408 4.320 0.005 0.000 0.198 95 K C 2.242 178.900 176.600 0.097 0.000 1.066 95 K CA -0.116 56.157 56.287 -0.023 0.000 1.070 95 K CB -0.467 32.028 32.500 -0.008 0.000 1.374 95 K HN -0.119 nan 8.250 nan 0.000 0.461 96 L N 0.469 121.774 121.223 0.138 0.000 2.151 96 L HA -0.275 4.068 4.340 0.005 0.000 0.219 96 L C 0.271 177.393 176.870 0.419 0.000 1.083 96 L CA 1.658 56.656 54.840 0.264 0.000 0.782 96 L CB -0.963 41.246 42.059 0.250 0.000 0.891 96 L HN 0.529 nan 8.230 nan 0.000 0.439 97 H N -2.940 116.288 119.070 0.263 0.000 2.933 97 H HA -0.089 4.470 4.556 0.004 0.000 0.301 97 H C -0.571 174.973 175.328 0.361 0.000 1.280 97 H CA 0.023 56.252 56.048 0.301 0.000 1.155 97 H CB -1.540 28.363 29.762 0.235 0.000 1.379 97 H HN 0.066 nan 8.280 nan 0.000 0.419 98 V N 0.665 120.810 119.914 0.385 0.000 2.488 98 V HA 0.012 4.135 4.120 0.005 0.000 0.277 98 V C 1.009 177.135 176.094 0.054 0.000 1.046 98 V CA -0.038 62.351 62.300 0.149 0.000 0.986 98 V CB 1.274 33.031 31.823 -0.110 0.000 0.989 98 V HN 0.433 nan 8.190 nan 0.000 0.475 99 D N 6.356 126.764 120.400 0.012 0.000 2.412 99 D HA 0.103 4.746 4.640 0.005 0.000 0.257 99 D C -1.509 174.492 176.300 -0.498 0.000 1.217 99 D CA -0.948 52.953 54.000 -0.165 0.000 0.897 99 D CB 1.272 42.038 40.800 -0.058 0.000 1.132 99 D HN 0.320 nan 8.370 nan 0.000 0.493 100 P HA -0.199 nan 4.420 nan 0.000 0.219 100 P C 0.975 177.893 177.300 -0.637 0.000 1.144 100 P CA 0.652 63.114 63.100 -1.064 0.000 0.806 100 P CB 0.193 31.555 31.700 -0.564 0.000 0.771 101 E N -0.501 119.485 120.200 -0.358 0.000 2.209 101 E HA -0.180 4.173 4.350 0.005 0.000 0.196 101 E C 1.502 178.024 176.600 -0.130 0.000 0.993 101 E CA 0.919 57.210 56.400 -0.182 0.000 0.819 101 E CB -0.601 29.026 29.700 -0.121 0.000 0.745 101 E HN 0.414 nan 8.360 nan 0.000 0.477 102 N N -0.429 118.160 118.700 -0.185 0.000 2.409 102 N HA -0.083 4.660 4.740 0.005 0.000 0.179 102 N C 1.578 177.133 175.510 0.074 0.000 1.032 102 N CA 0.399 53.420 53.050 -0.049 0.000 0.898 102 N CB -0.134 38.339 38.487 -0.024 0.000 0.971 102 N HN 0.128 nan 8.380 nan 0.000 0.441 103 F N 2.021 121.967 119.950 -0.007 0.000 2.134 103 F HA -0.052 4.477 4.527 0.005 0.000 0.299 103 F C 2.561 178.387 175.800 0.043 0.000 1.097 103 F CA 0.623 58.626 58.000 0.006 0.000 1.264 103 F CB -1.032 37.970 39.000 0.003 0.000 1.001 103 F HN 0.010 nan 8.300 nan 0.000 0.479 104 R N 1.216 121.832 120.500 0.192 0.000 2.073 104 R HA -0.159 4.184 4.340 0.005 0.000 0.234 104 R C 2.230 178.591 176.300 0.102 0.000 1.134 104 R CA 1.451 57.630 56.100 0.131 0.000 0.952 104 R CB -0.769 29.575 30.300 0.073 0.000 0.850 104 R HN 0.319 nan 8.270 nan 0.000 0.433 105 L N 0.728 121.976 121.223 0.042 0.000 1.989 105 L HA -0.225 4.118 4.340 0.005 0.000 0.211 105 L C 2.586 179.504 176.870 0.080 0.000 1.071 105 L CA 0.980 55.813 54.840 -0.012 0.000 0.749 105 L CB -0.529 41.397 42.059 -0.221 0.000 0.890 105 L HN 0.233 nan 8.230 nan 0.000 0.431 106 L N 0.093 121.378 121.223 0.102 0.000 2.291 106 L HA 0.046 4.389 4.340 0.005 0.000 0.214 106 L C 2.163 179.105 176.870 0.121 0.000 1.120 106 L CA 1.462 56.364 54.840 0.103 0.000 0.799 106 L CB -0.834 41.287 42.059 0.103 0.000 0.925 106 L HN 0.103 nan 8.230 nan 0.000 0.446 107 G N -0.613 108.293 108.800 0.176 0.000 2.604 107 G HA2 -0.305 3.658 3.960 0.005 0.000 0.216 107 G HA3 -0.305 3.658 3.960 0.005 0.000 0.216 107 G C 1.212 176.218 174.900 0.175 0.000 1.265 107 G CA 0.864 46.091 45.100 0.212 0.000 0.804 107 G HN 0.382 nan 8.290 nan 0.000 0.579 108 D N 0.242 120.735 120.400 0.155 0.000 2.265 108 D HA -0.049 4.594 4.640 0.005 0.000 0.208 108 D C 2.411 178.787 176.300 0.127 0.000 0.977 108 D CA 0.355 54.444 54.000 0.147 0.000 0.871 108 D CB -0.078 40.804 40.800 0.138 0.000 0.925 108 D HN 0.380 nan 8.370 nan 0.000 0.485 109 I N 0.068 120.706 120.570 0.114 0.000 2.286 109 I HA -0.165 4.007 4.170 0.005 0.000 0.245 109 I C 2.440 178.568 176.117 0.019 0.000 1.104 109 I CA 0.284 61.626 61.300 0.069 0.000 1.397 109 I CB 0.068 38.109 38.000 0.069 0.000 1.072 109 I HN 0.025 nan 8.210 nan 0.000 0.417 110 L N 0.850 122.083 121.223 0.015 0.000 1.978 110 L HA -0.296 4.047 4.340 0.005 0.000 0.218 110 L C 2.606 179.462 176.870 -0.023 0.000 1.075 110 L CA 1.739 56.561 54.840 -0.029 0.000 0.767 110 L CB -0.343 41.694 42.059 -0.037 0.000 0.890 110 L HN 0.196 nan 8.230 nan 0.000 0.434 111 I N 0.165 120.778 120.570 0.071 0.000 2.044 111 I HA -0.408 3.765 4.170 0.005 0.000 0.234 111 I C 2.568 178.654 176.117 -0.051 0.000 1.031 111 I CA 1.945 63.299 61.300 0.090 0.000 1.305 111 I CB -1.550 36.586 38.000 0.227 0.000 1.026 111 I HN 0.324 nan 8.210 nan 0.000 0.392 112 I N 0.614 121.194 120.570 0.017 0.000 2.346 112 I HA -0.413 3.760 4.170 0.005 0.000 0.240 112 I C 2.617 178.665 176.117 -0.116 0.000 0.970 112 I CA 2.021 63.305 61.300 -0.027 0.000 1.269 112 I CB -0.786 37.220 38.000 0.009 0.000 0.971 112 I HN 0.114 nan 8.210 nan 0.000 0.412 113 V N 0.306 120.140 119.914 -0.134 0.000 2.261 113 V HA -0.270 3.853 4.120 0.005 0.000 0.246 113 V C 2.337 178.284 176.094 -0.245 0.000 1.047 113 V CA 1.549 63.750 62.300 -0.166 0.000 1.015 113 V CB -0.626 31.113 31.823 -0.139 0.000 0.642 113 V HN 0.318 nan 8.190 nan 0.000 0.446 114 L N 0.442 121.446 121.223 -0.365 0.000 2.151 114 L HA -0.266 4.077 4.340 0.005 0.000 0.215 114 L C 2.581 179.054 176.870 -0.661 0.000 1.084 114 L CA 2.593 57.112 54.840 -0.536 0.000 0.764 114 L CB -1.962 39.508 42.059 -0.981 0.000 0.891 114 L HN 0.438 nan 8.230 nan 0.000 0.435 115 A N -0.987 121.417 122.820 -0.692 0.000 1.930 115 A HA 0.070 4.393 4.320 0.005 0.000 0.215 115 A C 2.511 180.015 177.584 -0.133 0.000 1.176 115 A CA 1.312 53.145 52.037 -0.341 0.000 0.632 115 A CB -0.414 18.514 19.000 -0.121 0.000 0.819 115 A HN 0.375 nan 8.150 nan 0.000 0.445 116 A N -0.290 122.445 122.820 -0.142 0.000 1.832 116 A HA -0.154 4.169 4.320 0.005 0.000 0.214 116 A C 2.091 179.611 177.584 -0.107 0.000 1.200 116 A CA 2.048 54.028 52.037 -0.096 0.000 0.610 116 A CB -1.077 17.868 19.000 -0.091 0.000 0.842 116 A HN 0.737 nan 8.150 nan 0.000 0.444 117 H N -1.782 117.126 119.070 -0.271 0.000 2.421 117 H HA -0.033 4.526 4.556 0.004 0.000 0.298 117 H C 1.088 176.136 175.328 -0.467 0.000 1.087 117 H CA 1.827 57.616 56.048 -0.432 0.000 1.330 117 H CB -0.250 29.131 29.762 -0.635 0.000 1.388 117 H HN 0.412 nan 8.280 nan 0.000 0.526 118 F N 0.537 120.260 119.950 -0.378 0.000 2.721 118 F HA 0.122 4.651 4.527 0.004 0.000 0.301 118 F C 1.673 177.380 175.800 -0.156 0.000 1.096 118 F CA 0.741 58.510 58.000 -0.385 0.000 1.308 118 F CB -0.269 38.537 39.000 -0.324 0.000 1.086 118 F HN 0.362 nan 8.300 nan 0.000 0.587 119 T N -1.159 113.419 114.554 0.041 0.000 10.685 119 T HA -0.453 3.900 4.350 0.005 0.000 0.323 119 T C 1.730 176.514 174.700 0.139 0.000 1.535 119 T CA 1.521 63.664 62.100 0.072 0.000 1.843 119 T CB -0.948 67.936 68.868 0.026 0.000 2.180 119 T HN 0.067 nan 8.240 nan 0.000 0.409 120 K N 1.780 122.237 120.400 0.095 0.000 2.281 120 K HA -0.049 4.273 4.320 0.005 0.000 0.203 120 K C 2.037 178.698 176.600 0.102 0.000 1.046 120 K CA 1.553 57.895 56.287 0.091 0.000 0.938 120 K CB -0.907 31.626 32.500 0.055 0.000 0.737 120 K HN 0.617 nan 8.250 nan 0.000 0.458 121 D N -0.385 120.086 120.400 0.118 0.000 2.384 121 D HA -0.148 4.494 4.640 0.005 0.000 0.222 121 D C -0.172 176.205 176.300 0.128 0.000 0.976 121 D CA 0.458 54.514 54.000 0.094 0.000 0.915 121 D CB -0.044 40.817 40.800 0.102 0.000 0.896 121 D HN 0.002 nan 8.370 nan 0.000 0.523 122 F N 2.020 121.970 119.950 -0.000 0.000 2.359 122 F HA 0.122 4.651 4.527 0.004 0.000 0.355 122 F C 0.636 176.454 175.800 0.030 0.000 1.132 122 F CA -0.969 57.032 58.000 0.002 0.000 1.246 122 F CB -0.033 38.983 39.000 0.026 0.000 1.569 122 F HN -0.318 nan 8.300 nan 0.000 0.561 123 T N 2.883 117.335 114.554 -0.169 0.000 2.856 123 T HA 0.195 4.548 4.350 0.005 0.000 0.306 123 T C -1.637 172.883 174.700 -0.300 0.000 1.062 123 T CA -1.284 60.717 62.100 -0.165 0.000 1.083 123 T CB 1.219 70.037 68.868 -0.083 0.000 0.984 123 T HN 0.258 nan 8.240 nan 0.000 0.542 124 P HA -0.079 nan 4.420 nan 0.000 0.215 124 P C 1.292 178.499 177.300 -0.154 0.000 1.157 124 P CA 1.167 64.172 63.100 -0.159 0.000 0.874 124 P CB 0.021 31.677 31.700 -0.074 0.000 0.790 125 E N -1.357 118.783 120.200 -0.100 0.000 2.268 125 E HA -0.115 4.238 4.350 0.005 0.000 0.195 125 E C 2.085 178.659 176.600 -0.045 0.000 0.995 125 E CA 0.519 56.887 56.400 -0.055 0.000 0.836 125 E CB -1.451 28.233 29.700 -0.027 0.000 0.763 125 E HN 0.257 nan 8.360 nan 0.000 0.491 126 C N 0.231 119.475 119.300 -0.093 0.000 2.541 126 C HA -0.134 4.329 4.460 0.005 0.000 0.282 126 C C 2.636 177.614 174.990 -0.020 0.000 1.263 126 C CA 1.335 60.342 59.018 -0.019 0.000 1.709 126 C CB -0.979 26.737 27.740 -0.040 0.000 2.097 126 C HN 0.552 nan 8.230 nan 0.000 0.480 127 Q N 0.532 120.033 119.800 -0.498 0.000 2.188 127 Q HA -0.328 4.015 4.340 0.005 0.000 0.217 127 Q C 2.108 178.180 176.000 0.120 0.000 1.018 127 Q CA 3.084 58.673 55.803 -0.356 0.000 0.910 127 Q CB -0.469 27.995 28.738 -0.455 0.000 0.979 127 Q HN 0.795 nan 8.270 nan 0.000 0.413 128 A N -0.298 122.546 122.820 0.039 0.000 2.067 128 A HA 0.046 4.369 4.320 0.005 0.000 0.219 128 A C 2.085 179.725 177.584 0.094 0.000 1.158 128 A CA 1.410 53.489 52.037 0.069 0.000 0.661 128 A CB -0.597 18.415 19.000 0.020 0.000 0.801 128 A HN 0.586 nan 8.150 nan 0.000 0.452 129 A N -2.212 120.664 122.820 0.094 0.000 2.123 129 A HA 0.096 4.419 4.320 0.005 0.000 0.214 129 A C 1.660 179.159 177.584 -0.142 0.000 1.152 129 A CA 0.567 52.615 52.037 0.018 0.000 0.728 129 A CB -0.593 18.377 19.000 -0.052 0.000 0.814 129 A HN 0.714 nan 8.150 nan 0.000 0.464 130 W N -0.827 120.605 121.300 0.219 0.000 2.942 130 W HA 0.154 4.816 4.660 0.004 0.000 0.263 130 W C 2.183 178.852 176.519 0.249 0.000 1.296 130 W CA 0.562 58.070 57.345 0.271 0.000 1.504 130 W CB 0.230 29.918 29.460 0.381 0.000 1.096 130 W HN 0.306 nan 8.180 nan 0.000 0.639 131 Q N 1.221 121.218 119.800 0.328 0.000 1.755 131 Q HA -0.106 4.236 4.340 0.005 0.000 0.320 131 Q C 2.157 178.252 176.000 0.160 0.000 0.959 131 Q CA 1.724 57.664 55.803 0.228 0.000 0.889 131 Q CB -0.868 27.965 28.738 0.159 0.000 0.920 131 Q HN 0.010 nan 8.270 nan 0.000 0.421 132 K N -0.133 120.320 120.400 0.088 0.000 2.192 132 K HA -0.280 4.043 4.320 0.005 0.000 0.214 132 K C 1.992 178.661 176.600 0.115 0.000 1.046 132 K CA 1.903 58.205 56.287 0.024 0.000 0.937 132 K CB -0.603 31.853 32.500 -0.074 0.000 0.734 132 K HN 0.401 nan 8.250 nan 0.000 0.473 133 L N 0.539 121.878 121.223 0.194 0.000 1.956 133 L HA -0.235 4.108 4.340 0.005 0.000 0.216 133 L C 2.301 179.215 176.870 0.073 0.000 1.073 133 L CA 2.044 56.976 54.840 0.154 0.000 0.762 133 L CB -0.555 41.429 42.059 -0.126 0.000 0.889 133 L HN 0.167 nan 8.230 nan 0.000 0.433 134 V N 0.174 120.187 119.914 0.166 0.000 2.343 134 V HA -0.260 3.862 4.120 0.005 0.000 0.247 134 V C 2.787 178.945 176.094 0.106 0.000 1.051 134 V CA 1.491 63.921 62.300 0.216 0.000 1.036 134 V CB -0.802 31.263 31.823 0.404 0.000 0.654 134 V HN 0.462 nan 8.190 nan 0.000 0.451 135 R N -0.046 120.515 120.500 0.101 0.000 2.096 135 R HA -0.150 4.193 4.340 0.005 0.000 0.240 135 R C 2.241 178.557 176.300 0.027 0.000 1.139 135 R CA 1.521 57.663 56.100 0.070 0.000 0.952 135 R CB -1.188 29.136 30.300 0.038 0.000 0.854 135 R HN 0.464 nan 8.270 nan 0.000 0.436 136 V N 0.683 120.582 119.914 -0.025 0.000 2.358 136 V HA -0.180 3.943 4.120 0.005 0.000 0.246 136 V C 2.613 178.614 176.094 -0.155 0.000 1.047 136 V CA 1.414 63.679 62.300 -0.057 0.000 1.035 136 V CB -0.447 31.383 31.823 0.011 0.000 0.658 136 V HN 0.030 nan 8.190 nan 0.000 0.452 137 V N 0.524 120.241 119.914 -0.328 0.000 2.287 137 V HA -0.307 3.816 4.120 0.005 0.000 0.248 137 V C 2.730 178.508 176.094 -0.526 0.000 1.053 137 V CA 2.212 64.078 62.300 -0.723 0.000 1.027 137 V CB -1.214 30.043 31.823 -0.944 0.000 0.646 137 V HN 0.572 nan 8.190 nan 0.000 0.447 138 A N -1.089 121.606 122.820 -0.207 0.000 1.972 138 A HA -0.291 4.031 4.320 0.005 0.000 0.219 138 A C 2.054 179.690 177.584 0.086 0.000 1.169 138 A CA 2.201 54.230 52.037 -0.015 0.000 0.635 138 A CB -0.815 18.296 19.000 0.184 0.000 0.810 138 A HN 0.713 nan 8.150 nan 0.000 0.446 139 H N -0.808 118.237 119.070 -0.041 0.000 2.462 139 H HA 0.195 4.754 4.556 0.004 0.000 0.292 139 H C 2.163 177.490 175.328 -0.002 0.000 1.049 139 H CA 1.335 57.390 56.048 0.011 0.000 1.334 139 H CB 0.042 29.793 29.762 -0.019 0.000 1.404 139 H HN 0.458 nan 8.280 nan 0.000 0.544 140 A N -0.081 122.716 122.820 -0.037 0.000 1.911 140 A HA 0.033 4.356 4.320 0.005 0.000 0.212 140 A C 2.146 179.700 177.584 -0.050 0.000 1.189 140 A CA 0.459 52.461 52.037 -0.059 0.000 0.639 140 A CB -0.558 18.362 19.000 -0.133 0.000 0.839 140 A HN 0.381 nan 8.150 nan 0.000 0.449 141 L N -0.704 120.411 121.223 -0.180 0.000 2.456 141 L HA -0.209 4.133 4.340 0.005 0.000 0.225 141 L C 2.078 179.013 176.870 0.109 0.000 1.142 141 L CA 0.914 55.610 54.840 -0.240 0.000 0.796 141 L CB -0.300 41.195 42.059 -0.941 0.000 0.920 141 L HN 0.466 nan 8.230 nan 0.000 0.446 142 A N -1.555 121.407 122.820 0.237 0.000 2.564 142 A HA 0.168 4.490 4.320 0.005 0.000 0.279 142 A C 1.959 179.695 177.584 0.253 0.000 1.232 142 A CA -0.384 51.939 52.037 0.477 0.000 0.950 142 A CB -0.016 19.208 19.000 0.373 0.000 1.138 142 A HN 0.118 nan 8.150 nan 0.000 0.526 143 R N 0.329 120.887 120.500 0.097 0.000 2.090 143 R HA 0.009 4.352 4.340 0.005 0.000 0.228 143 R C 0.286 176.593 176.300 0.011 0.000 1.110 143 R CA 0.734 56.862 56.100 0.048 0.000 0.973 143 R CB 0.059 30.379 30.300 0.033 0.000 0.869 143 R HN 0.102 nan 8.270 nan 0.000 0.440 144 K N 0.494 120.850 120.400 -0.075 0.000 2.968 144 K HA 0.046 4.369 4.320 0.005 0.000 0.249 144 K C 0.034 176.476 176.600 -0.264 0.000 1.062 144 K CA 0.246 56.438 56.287 -0.158 0.000 1.215 144 K CB -0.108 32.271 32.500 -0.202 0.000 1.097 144 K HN 0.183 nan 8.250 nan 0.000 0.462 145 Y N -0.939 119.352 120.300 -0.015 0.000 3.026 145 Y HA 0.220 4.773 4.550 0.005 0.000 0.160 145 Y C 1.344 177.128 175.900 -0.194 0.000 0.896 145 Y CA -0.060 58.003 58.100 -0.061 0.000 1.769 145 Y CB 0.177 38.688 38.460 0.084 0.000 1.264 145 Y HN 0.112 nan 8.280 nan 0.000 0.400 146 H N 0.000 119.188 119.070 0.196 0.000 2.539 146 H HA 0.000 4.559 4.556 0.005 0.000 0.296 146 H CA 0.000 56.103 56.048 0.091 0.000 1.023 146 H CB 0.000 29.796 29.762 0.056 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496