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 1q8m_1_A DATA FIRST_RESID 16 DATA SEQUENCE MELRAATKLT EEKYELKEGQ TLDVKcDYTL EKFASSQKAW QIIRDGEMPK DATA SEQUENCE TLACTERPSK NSHPVQVGRI ILEDYHDHGL LRVRMVNLQV EDSGLYQcVI DATA SEQUENCE YQPPKEPHML FDRIRLVVTL E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 M HA 0.000 nan 4.480 nan 0.000 0.227 16 M C 0.000 176.295 176.300 -0.008 0.000 1.140 16 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 16 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 17 E N 5.133 125.328 120.200 -0.008 0.000 2.197 17 E HA 0.560 4.910 4.350 -0.000 0.000 0.281 17 E C -2.003 174.591 176.600 -0.010 0.000 0.995 17 E CA -0.543 55.852 56.400 -0.008 0.000 0.808 17 E CB 1.355 31.051 29.700 -0.007 0.000 1.093 17 E HN 0.772 nan 8.360 nan 0.000 0.394 18 L N 5.007 126.223 121.223 -0.011 0.000 2.319 18 L HA 0.480 4.820 4.340 -0.000 0.000 0.281 18 L C 0.288 177.151 176.870 -0.012 0.000 1.005 18 L CA -0.714 54.117 54.840 -0.014 0.000 0.828 18 L CB 1.580 43.630 42.059 -0.016 0.000 1.227 18 L HN 0.536 nan 8.230 nan 0.000 0.415 19 R N 1.855 122.348 120.500 -0.012 0.000 2.543 19 R HA 0.597 4.937 4.340 -0.000 0.000 0.268 19 R C 0.041 176.335 176.300 -0.011 0.000 1.067 19 R CA -0.515 55.579 56.100 -0.010 0.000 1.142 19 R CB 1.058 31.353 30.300 -0.008 0.000 1.110 19 R HN 0.673 nan 8.270 nan 0.000 0.549 20 A N 1.258 124.072 122.820 -0.009 0.000 2.880 20 A HA 0.444 4.764 4.320 -0.000 0.000 0.328 20 A C 0.258 177.838 177.584 -0.007 0.000 1.440 20 A CA -0.341 51.690 52.037 -0.009 0.000 1.068 20 A CB 0.147 19.142 19.000 -0.008 0.000 1.163 20 A HN 0.762 nan 8.150 nan 0.000 0.510 21 A N 1.637 124.453 122.820 -0.007 0.000 2.708 21 A HA 0.591 4.911 4.320 -0.000 0.000 0.293 21 A C 0.388 177.970 177.584 -0.004 0.000 1.303 21 A CA 0.081 52.115 52.037 -0.005 0.000 0.949 21 A CB -0.003 18.994 19.000 -0.005 0.000 1.121 21 A HN 0.500 nan 8.150 nan 0.000 0.542 22 T N -0.169 114.383 114.554 -0.004 0.000 2.942 22 T HA 0.441 4.791 4.350 -0.000 0.000 0.327 22 T C -1.192 173.507 174.700 -0.001 0.000 1.360 22 T CA -0.575 61.523 62.100 -0.003 0.000 1.055 22 T CB 1.720 70.584 68.868 -0.006 0.000 1.261 22 T HN 0.325 nan 8.240 nan 0.000 0.485 23 K N 1.919 122.320 120.400 0.003 0.000 2.468 23 K HA 0.626 4.946 4.320 -0.000 0.000 0.252 23 K C -1.412 175.194 176.600 0.010 0.000 0.932 23 K CA -0.756 55.534 56.287 0.005 0.000 0.794 23 K CB 2.368 34.873 32.500 0.008 0.000 1.241 23 K HN 0.358 nan 8.250 nan 0.000 0.428 24 L N 3.073 124.303 121.223 0.011 0.000 2.319 24 L HA 0.333 4.673 4.340 -0.000 0.000 0.281 24 L C 0.438 177.321 176.870 0.023 0.000 1.005 24 L CA -0.651 54.201 54.840 0.019 0.000 0.828 24 L CB 1.781 43.849 42.059 0.014 0.000 1.227 24 L HN 0.806 nan 8.230 nan 0.000 0.415 25 T N -0.959 113.615 114.554 0.034 0.000 2.788 25 T HA 0.556 4.906 4.350 -0.000 0.000 0.280 25 T C 0.149 174.876 174.700 0.044 0.000 0.984 25 T CA -0.358 61.764 62.100 0.037 0.000 0.972 25 T CB 1.492 70.386 68.868 0.043 0.000 1.039 25 T HN 0.603 nan 8.240 nan 0.000 0.530 26 E N 0.582 120.810 120.200 0.046 0.000 2.593 26 E HA 0.400 4.750 4.350 -0.000 0.000 0.232 26 E C -0.651 175.993 176.600 0.074 0.000 1.026 26 E CA -0.856 55.577 56.400 0.055 0.000 0.772 26 E CB 0.335 nan 29.700 nan 0.000 1.310 26 E HN 0.658 nan 8.360 nan 0.000 0.413 27 E N 1.763 122.018 120.200 0.091 0.000 2.168 27 E HA 0.047 4.397 4.350 -0.000 0.000 0.254 27 E C 0.115 176.800 176.600 0.141 0.000 1.228 27 E CA 0.066 56.531 56.400 0.108 0.000 0.956 27 E CB 0.359 30.128 29.700 0.115 0.000 1.031 27 E HN 0.534 nan 8.360 nan 0.000 0.441 28 K N 3.674 124.146 120.400 0.121 0.000 2.466 28 K HA -0.107 4.213 4.320 -0.000 0.000 0.278 28 K C -0.992 175.720 176.600 0.187 0.000 1.048 28 K CA 0.184 56.550 56.287 0.132 0.000 1.088 28 K CB 0.142 32.691 32.500 0.082 0.000 0.884 28 K HN 0.458 nan 8.250 nan 0.000 0.478 29 Y N 3.605 123.945 120.300 0.065 0.000 2.326 29 Y HA 0.239 4.789 4.550 -0.000 0.000 0.331 29 Y C -0.974 174.957 175.900 0.051 0.000 0.962 29 Y CA -0.752 57.383 58.100 0.058 0.000 1.167 29 Y CB 1.327 39.830 38.460 0.072 0.000 1.148 29 Y HN 0.682 nan 8.280 nan 0.000 0.463 30 E N 6.517 126.549 120.200 -0.281 0.000 2.183 30 E HA 0.719 5.069 4.350 -0.000 0.000 0.271 30 E C -1.684 174.727 176.600 -0.315 0.000 0.919 30 E CA -0.513 55.766 56.400 -0.201 0.000 0.781 30 E CB 1.149 30.787 29.700 -0.104 0.000 1.140 30 E HN 0.806 nan 8.360 nan 0.000 0.402 31 L N 2.230 123.355 121.223 -0.164 0.000 2.600 31 L HA 0.518 4.858 4.340 -0.000 0.000 0.257 31 L C -0.715 176.127 176.870 -0.047 0.000 1.048 31 L CA -1.094 53.670 54.840 -0.127 0.000 0.869 31 L CB 2.252 44.255 42.059 -0.092 0.000 1.482 31 L HN 0.426 nan 8.230 nan 0.000 0.408 32 K N 0.425 120.806 120.400 -0.033 0.000 2.166 32 K HA 0.360 4.680 4.320 -0.000 0.000 0.245 32 K C -0.761 175.840 176.600 0.001 0.000 0.967 32 K CA -0.845 55.434 56.287 -0.013 0.000 0.863 32 K CB 1.967 34.458 32.500 -0.016 0.000 1.107 32 K HN 0.481 nan 8.250 nan 0.000 0.436 33 E N -0.111 120.095 120.200 0.009 0.000 2.502 33 E HA -0.079 4.271 4.350 -0.000 0.000 0.261 33 E C 0.715 177.320 176.600 0.009 0.000 0.974 33 E CA 1.497 57.906 56.400 0.014 0.000 0.936 33 E CB 0.183 29.892 29.700 0.015 0.000 0.926 33 E HN 0.779 nan 8.360 nan 0.000 0.459 34 G N 3.072 111.879 108.800 0.012 0.000 2.308 34 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.221 34 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.221 34 G C 0.379 175.282 174.900 0.005 0.000 1.032 34 G CA 0.286 45.391 45.100 0.007 0.000 0.623 34 G HN 0.598 nan 8.290 nan 0.000 0.506 35 Q N 0.974 120.778 119.800 0.006 0.000 2.443 35 Q HA 0.580 4.920 4.340 -0.000 0.000 0.232 35 Q C -0.233 175.776 176.000 0.015 0.000 1.026 35 Q CA 0.598 56.405 55.803 0.006 0.000 0.924 35 Q CB 0.534 29.271 28.738 -0.002 0.000 1.256 35 Q HN 0.248 nan 8.270 nan 0.000 0.519 36 T N 2.979 117.543 114.554 0.017 0.000 2.824 36 T HA 0.309 4.659 4.350 -0.000 0.000 0.280 36 T C -0.987 173.743 174.700 0.051 0.000 0.995 36 T CA -0.668 61.440 62.100 0.014 0.000 1.009 36 T CB 0.806 69.669 68.868 -0.009 0.000 0.955 36 T HN 0.446 nan 8.240 nan 0.000 0.452 37 L N 3.545 124.787 121.223 0.032 0.000 2.290 37 L HA 0.570 4.910 4.340 -0.000 0.000 0.284 37 L C -0.715 176.089 176.870 -0.110 0.000 1.078 37 L CA -0.089 54.779 54.840 0.047 0.000 0.815 37 L CB 0.670 42.701 42.059 -0.045 0.000 1.162 37 L HN 0.693 nan 8.230 nan 0.000 0.435 38 D N 4.006 124.348 120.400 -0.098 0.000 2.505 38 D HA 0.529 5.169 4.640 -0.000 0.000 0.250 38 D C -1.349 174.802 176.300 -0.248 0.000 1.164 38 D CA -0.210 53.695 54.000 -0.159 0.000 0.870 38 D CB 1.673 42.444 40.800 -0.049 0.000 1.160 38 D HN 0.335 nan 8.370 nan 0.000 0.549 39 V N 4.108 123.822 119.914 -0.333 0.000 2.656 39 V HA 0.470 4.590 4.120 -0.000 0.000 0.307 39 V C -0.310 175.655 176.094 -0.214 0.000 1.051 39 V CA -0.880 61.234 62.300 -0.309 0.000 0.893 39 V CB 2.061 33.640 31.823 -0.407 0.000 0.999 39 V HN 0.418 nan 8.190 nan 0.000 0.426 40 K N 2.881 123.209 120.400 -0.120 0.000 2.339 40 K HA 0.504 4.824 4.320 -0.000 0.000 0.264 40 K C -1.191 175.383 176.600 -0.042 0.000 0.986 40 K CA -0.386 55.868 56.287 -0.055 0.000 0.866 40 K CB 1.522 34.017 32.500 -0.009 0.000 1.103 40 K HN 0.625 nan 8.250 nan 0.000 0.441 41 c N 2.946 121.504 118.600 -0.070 0.000 2.125 41 c HA 0.122 4.691 4.570 -0.000 0.000 0.355 41 c C 0.130 174.356 174.090 0.227 0.000 1.047 41 c CA -0.901 55.337 56.329 -0.151 0.000 1.501 41 c CB -1.014 41.087 42.510 -0.681 0.000 1.783 41 c HN 0.712 nan 8.230 nan 0.000 0.455 42 D N 1.828 122.417 120.400 0.316 0.000 2.357 42 D HA 0.003 4.643 4.640 -0.000 0.000 0.265 42 D C 0.752 177.302 176.300 0.415 0.000 1.334 42 D CA -0.074 54.094 54.000 0.279 0.000 0.984 42 D CB 0.290 41.190 40.800 0.167 0.000 1.077 42 D HN 0.723 nan 8.370 nan 0.000 0.514 43 Y N 1.968 122.481 120.300 0.354 0.000 2.466 43 Y HA 0.138 4.688 4.550 -0.000 0.000 0.272 43 Y C 2.002 178.059 175.900 0.260 0.000 1.169 43 Y CA 0.165 58.431 58.100 0.277 0.000 1.285 43 Y CB -0.496 38.124 38.460 0.267 0.000 1.078 43 Y HN 0.340 nan 8.280 nan 0.000 0.523 44 T N 0.996 115.508 114.554 -0.069 0.000 11.627 44 T HA -0.374 3.976 4.350 -0.000 0.000 0.419 44 T C 0.539 175.255 174.700 0.027 0.000 1.441 44 T CA 2.193 64.261 62.100 -0.053 0.000 2.405 44 T CB -1.527 67.366 68.868 0.043 0.000 2.887 44 T HN 0.481 nan 8.240 nan 0.000 0.950 45 L N 3.109 124.457 121.223 0.209 0.000 2.745 45 L HA 0.025 4.365 4.340 -0.000 0.000 0.273 45 L C 1.910 178.912 176.870 0.220 0.000 1.156 45 L CA 0.842 55.788 54.840 0.177 0.000 0.982 45 L CB 0.236 42.378 42.059 0.138 0.000 1.295 45 L HN 0.663 nan 8.230 nan 0.000 0.483 46 E N 2.680 122.935 120.200 0.091 0.000 2.396 46 E HA -0.210 4.140 4.350 -0.000 0.000 0.200 46 E C 0.838 177.470 176.600 0.052 0.000 1.023 46 E CA 0.879 57.339 56.400 0.100 0.000 0.857 46 E CB -0.076 29.640 29.700 0.026 0.000 0.775 46 E HN 0.591 nan 8.360 nan 0.000 0.525 47 K N -0.141 120.212 120.400 -0.077 0.000 2.643 47 K HA -0.024 4.296 4.320 -0.000 0.000 0.193 47 K C -0.025 176.335 176.600 -0.400 0.000 1.027 47 K CA 0.465 56.588 56.287 -0.274 0.000 1.033 47 K CB 0.031 32.273 32.500 -0.430 0.000 0.827 47 K HN 0.205 nan 8.250 nan 0.000 0.500 48 F N -1.518 118.501 119.950 0.115 0.000 2.880 48 F HA 0.261 4.788 4.527 -0.000 0.000 0.346 48 F C 1.855 177.627 175.800 -0.047 0.000 1.054 48 F CA -0.546 57.469 58.000 0.026 0.000 1.151 48 F CB -0.204 38.805 39.000 0.015 0.000 1.066 48 F HN -0.106 nan 8.300 nan 0.000 0.566 49 A N 0.666 123.636 122.820 0.250 0.000 1.896 49 A HA -0.305 4.015 4.320 -0.000 0.000 0.220 49 A C 2.325 179.789 177.584 -0.201 0.000 1.206 49 A CA 2.869 54.897 52.037 -0.015 0.000 0.647 49 A CB -1.255 17.585 19.000 -0.266 0.000 0.828 49 A HN 0.370 nan 8.150 nan 0.000 0.455 50 S N -0.651 114.973 115.700 -0.126 0.000 2.522 50 S HA 0.114 4.584 4.470 -0.000 0.000 0.227 50 S C 0.862 175.456 174.600 -0.010 0.000 0.986 50 S CA 0.498 58.660 58.200 -0.064 0.000 0.929 50 S CB -0.474 62.696 63.200 -0.050 0.000 0.769 50 S HN 0.345 nan 8.310 nan 0.000 0.529 51 S N 2.216 117.925 115.700 0.014 0.000 2.562 51 S HA 0.149 4.619 4.470 -0.000 0.000 0.281 51 S C -0.068 174.522 174.600 -0.017 0.000 1.333 51 S CA -0.501 57.717 58.200 0.029 0.000 1.052 51 S CB 0.736 64.001 63.200 0.109 0.000 0.884 51 S HN 0.637 nan 8.310 nan 0.000 0.506 52 Q N 2.036 121.806 119.800 -0.051 0.000 2.313 52 Q HA 0.194 4.534 4.340 -0.000 0.000 0.266 52 Q C -0.777 175.203 176.000 -0.034 0.000 0.989 52 Q CA 0.249 55.954 55.803 -0.164 0.000 0.890 52 Q CB 0.344 28.801 28.738 -0.469 0.000 1.200 52 Q HN 0.470 nan 8.270 nan 0.000 0.396 53 K N 1.604 121.995 120.400 -0.015 0.000 2.340 53 K HA 0.893 5.213 4.320 -0.000 0.000 0.244 53 K C -1.439 175.246 176.600 0.143 0.000 0.973 53 K CA -0.867 55.481 56.287 0.102 0.000 0.828 53 K CB 2.133 34.633 32.500 -0.001 0.000 1.226 53 K HN 0.656 nan 8.250 nan 0.000 0.437 54 A N 0.921 123.869 122.820 0.213 0.000 2.602 54 A HA 0.550 4.870 4.320 -0.000 0.000 0.290 54 A C -2.273 175.465 177.584 0.258 0.000 1.114 54 A CA -0.753 51.420 52.037 0.226 0.000 0.683 54 A CB 1.310 20.494 19.000 0.306 0.000 1.281 54 A HN 0.775 nan 8.150 nan 0.000 0.416 55 W N 1.874 123.190 121.300 0.027 0.000 2.471 55 W HA 0.564 5.224 4.660 0.000 0.000 0.318 55 W C -1.286 175.273 176.519 0.067 0.000 1.034 55 W CA -0.393 56.962 57.345 0.017 0.000 1.224 55 W CB 1.503 30.954 29.460 -0.016 0.000 1.335 55 W HN 0.882 nan 8.180 nan 0.000 0.452 56 Q N 5.593 125.167 119.800 -0.376 0.000 2.451 56 Q HA 0.569 4.909 4.340 -0.000 0.000 0.281 56 Q C -1.328 174.387 176.000 -0.475 0.000 1.099 56 Q CA -1.153 54.458 55.803 -0.320 0.000 0.806 56 Q CB 3.483 32.120 28.738 -0.168 0.000 1.419 56 Q HN 0.622 nan 8.270 nan 0.000 0.427 57 I N 1.849 122.203 120.570 -0.360 0.000 2.359 57 I HA 0.298 4.468 4.170 -0.000 0.000 0.294 57 I C -0.922 174.963 176.117 -0.386 0.000 0.987 57 I CA -1.178 59.775 61.300 -0.578 0.000 1.225 57 I CB 0.788 38.478 38.000 -0.516 0.000 1.366 57 I HN 0.581 nan 8.210 nan 0.000 0.466 58 I N 7.877 128.209 120.570 -0.396 0.000 2.312 58 I HA 0.321 4.491 4.170 -0.000 0.000 0.291 58 I C 0.417 176.415 176.117 -0.197 0.000 1.031 58 I CA -0.334 60.819 61.300 -0.245 0.000 1.293 58 I CB 0.568 38.447 38.000 -0.202 0.000 1.403 58 I HN 0.551 nan 8.210 nan 0.000 0.484 59 R N 3.038 123.451 120.500 -0.144 0.000 2.553 59 R HA 0.236 4.576 4.340 -0.000 0.000 0.263 59 R C -0.469 175.780 176.300 -0.085 0.000 1.066 59 R CA -0.946 55.089 56.100 -0.109 0.000 1.135 59 R CB 0.662 30.910 30.300 -0.087 0.000 1.148 59 R HN 0.469 nan 8.270 nan 0.000 0.558 60 D N -0.493 119.866 120.400 -0.068 0.000 2.472 60 D HA 0.172 4.812 4.640 -0.000 0.000 0.237 60 D C 0.883 177.155 176.300 -0.047 0.000 1.141 60 D CA 2.042 56.010 54.000 -0.053 0.000 0.875 60 D CB 0.374 41.148 40.800 -0.043 0.000 1.192 60 D HN 0.662 nan 8.370 nan 0.000 0.450 61 G N 2.760 111.534 108.800 -0.042 0.000 2.132 61 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.234 61 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.234 61 G C 0.130 175.004 174.900 -0.042 0.000 0.989 61 G CA 0.203 45.280 45.100 -0.038 0.000 0.676 61 G HN 0.630 nan 8.290 nan 0.000 0.522 62 E N -2.320 117.851 120.200 -0.049 0.000 2.513 62 E HA -0.220 4.130 4.350 -0.000 0.000 0.257 62 E C 0.512 177.077 176.600 -0.059 0.000 1.098 62 E CA 1.597 57.965 56.400 -0.054 0.000 0.752 62 E CB -1.848 27.826 29.700 -0.044 0.000 1.324 62 E HN 0.787 nan 8.360 nan 0.000 0.403 63 M N 1.457 121.018 119.600 -0.064 0.000 2.055 63 M HA 0.243 4.723 4.480 -0.000 0.000 0.346 63 M C -2.266 173.985 176.300 -0.081 0.000 1.074 63 M CA -1.582 53.680 55.300 -0.064 0.000 1.009 63 M CB 1.617 34.185 32.600 -0.052 0.000 1.423 63 M HN -0.210 nan 8.290 nan 0.000 0.410 64 P HA 0.231 nan 4.420 nan 0.000 0.282 64 P C -1.588 175.660 177.300 -0.087 0.000 1.249 64 P CA -0.535 62.499 63.100 -0.109 0.000 0.806 64 P CB 1.183 32.815 31.700 -0.115 0.000 0.984 65 K N 1.595 121.936 120.400 -0.098 0.000 2.358 65 K HA 0.332 4.652 4.320 -0.000 0.000 0.260 65 K C -0.652 175.921 176.600 -0.045 0.000 0.956 65 K CA -0.394 55.858 56.287 -0.059 0.000 0.834 65 K CB 0.703 33.169 32.500 -0.056 0.000 1.102 65 K HN 0.281 nan 8.250 nan 0.000 0.431 66 T N 5.473 120.026 114.554 -0.002 0.000 2.799 66 T HA 0.117 4.467 4.350 -0.000 0.000 0.296 66 T C 1.253 175.991 174.700 0.064 0.000 0.947 66 T CA -0.085 62.039 62.100 0.041 0.000 1.141 66 T CB 0.453 69.371 68.868 0.084 0.000 0.891 66 T HN 0.567 nan 8.240 nan 0.000 0.533 67 L N 1.912 123.197 121.223 0.102 0.000 2.357 67 L HA 0.472 4.812 4.340 -0.000 0.000 0.211 67 L C 1.093 178.057 176.870 0.157 0.000 1.075 67 L CA 0.047 54.977 54.840 0.150 0.000 0.830 67 L CB 0.075 42.283 42.059 0.247 0.000 0.996 67 L HN 0.672 nan 8.230 nan 0.000 0.467 68 A N -0.376 122.553 122.820 0.180 0.000 2.555 68 A HA 0.552 4.872 4.320 -0.000 0.000 0.297 68 A C -1.040 176.622 177.584 0.130 0.000 1.060 68 A CA -0.809 51.307 52.037 0.131 0.000 0.710 68 A CB 0.781 19.850 19.000 0.114 0.000 1.282 68 A HN 0.216 nan 8.150 nan 0.000 0.399 69 C N 0.547 119.891 119.300 0.073 0.000 2.971 69 C HA 0.984 5.444 4.460 -0.000 0.000 0.310 69 C C 0.616 175.600 174.990 -0.011 0.000 1.285 69 C CA 0.101 59.148 59.018 0.049 0.000 1.593 69 C CB 0.971 28.727 27.740 0.027 0.000 2.076 69 C HN 1.640 nan 8.230 nan 0.000 0.472 70 T N -0.801 113.728 114.554 -0.042 0.000 2.810 70 T HA 0.480 4.830 4.350 -0.000 0.000 0.277 70 T C -0.012 174.634 174.700 -0.090 0.000 0.973 70 T CA -0.146 61.921 62.100 -0.055 0.000 0.949 70 T CB 0.444 69.286 68.868 -0.043 0.000 1.075 70 T HN 0.888 nan 8.240 nan 0.000 0.537 71 E N 0.062 120.215 120.200 -0.078 0.000 2.421 71 E HA 0.278 4.628 4.350 -0.000 0.000 0.253 71 E C 0.009 176.541 176.600 -0.112 0.000 1.277 71 E CA -0.572 55.773 56.400 -0.092 0.000 0.968 71 E CB 0.477 30.126 29.700 -0.086 0.000 1.040 71 E HN 0.493 nan 8.360 nan 0.000 0.512 72 R N 1.872 122.307 120.500 -0.107 0.000 2.507 72 R HA 0.254 4.594 4.340 -0.000 0.000 0.298 72 R C -2.334 173.924 176.300 -0.069 0.000 1.087 72 R CA -1.458 54.578 56.100 -0.107 0.000 0.917 72 R CB 0.765 30.981 30.300 -0.140 0.000 1.173 72 R HN 0.420 nan 8.270 nan 0.000 0.472 73 P HA 0.060 nan 4.420 nan 0.000 0.275 73 P C -0.777 176.506 177.300 -0.029 0.000 1.270 73 P CA -0.432 62.645 63.100 -0.038 0.000 0.791 73 P CB 1.020 32.707 31.700 -0.022 0.000 1.089 74 S N -0.555 115.158 115.700 0.021 0.000 2.423 74 S HA 0.273 4.743 4.470 -0.000 0.000 0.317 74 S C -0.045 174.704 174.600 0.248 0.000 1.065 74 S CA -0.869 57.382 58.200 0.085 0.000 1.111 74 S CB -0.386 62.889 63.200 0.125 0.000 0.968 74 S HN 0.405 nan 8.310 nan 0.000 0.474 75 K N 3.902 124.361 120.400 0.098 0.000 2.183 75 K HA 0.351 4.671 4.320 -0.000 0.000 0.274 75 K C 0.143 176.767 176.600 0.040 0.000 1.009 75 K CA -0.990 55.373 56.287 0.127 0.000 0.888 75 K CB 0.594 33.032 32.500 -0.104 0.000 1.078 75 K HN 0.431 nan 8.250 nan 0.000 0.459 76 N N 1.812 120.477 118.700 -0.059 0.000 2.283 76 N HA -0.169 4.571 4.740 -0.000 0.000 0.236 76 N C -0.433 175.111 175.510 0.056 0.000 1.252 76 N CA 1.584 54.464 53.050 -0.284 0.000 0.856 76 N CB 0.186 38.629 38.487 -0.072 0.000 1.099 76 N HN 0.897 nan 8.380 nan 0.000 0.444 77 S N 0.989 116.660 115.700 -0.049 0.000 3.477 77 S HA -0.247 4.223 4.470 -0.000 0.000 0.371 77 S C -0.555 173.929 174.600 -0.193 0.000 0.965 77 S CA 0.850 59.010 58.200 -0.068 0.000 1.239 77 S CB -2.297 60.880 63.200 -0.038 0.000 0.918 77 S HN 0.766 nan 8.310 nan 0.000 0.498 78 H N -0.096 118.902 119.070 -0.120 0.000 2.439 78 H HA 0.459 5.015 4.556 -0.000 0.000 0.228 78 H C -2.542 172.721 175.328 -0.108 0.000 1.423 78 H CA -1.314 54.681 56.048 -0.088 0.000 1.386 78 H CB 0.695 30.417 29.762 -0.066 0.000 1.641 78 H HN 0.316 nan 8.280 nan 0.000 0.508 79 P HA -0.061 nan 4.420 nan 0.000 0.264 79 P C -0.513 176.756 177.300 -0.052 0.000 1.179 79 P CA 0.109 63.151 63.100 -0.097 0.000 0.763 79 P CB 0.915 32.551 31.700 -0.106 0.000 0.806 80 V N 4.142 124.019 119.914 -0.062 0.000 2.409 80 V HA 0.252 4.372 4.120 -0.000 0.000 0.291 80 V C 0.017 176.086 176.094 -0.041 0.000 1.020 80 V CA -0.393 61.885 62.300 -0.037 0.000 0.848 80 V CB 1.290 33.096 31.823 -0.028 0.000 0.990 80 V HN 0.465 nan 8.190 nan 0.000 0.430 81 Q N 3.415 123.199 119.800 -0.027 0.000 2.307 81 Q HA 0.717 5.057 4.340 -0.000 0.000 0.262 81 Q C -1.289 174.706 176.000 -0.008 0.000 0.961 81 Q CA -0.583 55.205 55.803 -0.025 0.000 0.882 81 Q CB 2.692 31.415 28.738 -0.025 0.000 1.264 81 Q HN 0.593 nan 8.270 nan 0.000 0.446 82 V N 2.383 122.296 119.914 -0.001 0.000 2.462 82 V HA 0.505 4.625 4.120 -0.000 0.000 0.288 82 V C 0.664 176.769 176.094 0.020 0.000 1.020 82 V CA -0.037 62.273 62.300 0.017 0.000 0.857 82 V CB 0.763 32.608 31.823 0.037 0.000 1.013 82 V HN 1.082 nan 8.190 nan 0.000 0.431 83 G N 5.635 114.445 108.800 0.016 0.000 2.611 83 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.301 83 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.301 83 G C 0.649 175.553 174.900 0.008 0.000 1.233 83 G CA 0.813 45.923 45.100 0.018 0.000 0.993 83 G HN 0.717 nan 8.290 nan 0.000 0.553 84 R N 0.009 120.516 120.500 0.012 0.000 2.335 84 R HA 0.341 4.681 4.340 -0.000 0.000 0.223 84 R C 0.682 176.967 176.300 -0.024 0.000 0.940 84 R CA 0.079 56.177 56.100 -0.003 0.000 1.086 84 R CB -0.022 30.282 30.300 0.007 0.000 1.073 84 R HN 0.415 nan 8.270 nan 0.000 0.504 85 I N 1.473 122.031 120.570 -0.020 0.000 2.392 85 I HA 0.302 4.472 4.170 -0.000 0.000 0.295 85 I C -0.062 176.004 176.117 -0.084 0.000 0.985 85 I CA -0.637 60.627 61.300 -0.060 0.000 1.221 85 I CB 1.608 39.608 38.000 -0.000 0.000 1.366 85 I HN -0.103 nan 8.210 nan 0.000 0.467 86 I N 6.896 127.379 120.570 -0.145 0.000 2.468 86 I HA 0.308 4.478 4.170 -0.000 0.000 0.285 86 I C -1.085 174.916 176.117 -0.193 0.000 1.039 86 I CA -0.623 60.594 61.300 -0.137 0.000 1.074 86 I CB 2.041 39.967 38.000 -0.123 0.000 1.228 86 I HN 0.301 nan 8.210 nan 0.000 0.436 87 L N 6.796 127.925 121.223 -0.157 0.000 2.329 87 L HA 0.601 4.941 4.340 -0.000 0.000 0.279 87 L C -0.619 176.143 176.870 -0.180 0.000 1.014 87 L CA 0.017 54.753 54.840 -0.174 0.000 0.814 87 L CB 1.668 43.667 42.059 -0.100 0.000 1.257 87 L HN 0.671 nan 8.230 nan 0.000 0.424 88 E N 2.570 122.626 120.200 -0.239 0.000 2.291 88 E HA 0.227 4.577 4.350 -0.000 0.000 0.276 88 E C -1.821 174.557 176.600 -0.371 0.000 0.896 88 E CA -0.609 55.585 56.400 -0.343 0.000 0.774 88 E CB 1.398 30.785 29.700 -0.520 0.000 1.227 88 E HN 0.553 nan 8.360 nan 0.000 0.413 89 D N 4.008 124.242 120.400 -0.277 0.000 2.467 89 D HA 0.145 4.785 4.640 -0.000 0.000 0.220 89 D C -1.328 174.858 176.300 -0.191 0.000 1.103 89 D CA -0.276 53.648 54.000 -0.126 0.000 0.886 89 D CB 0.050 40.835 40.800 -0.026 0.000 1.025 89 D HN 0.322 nan 8.370 nan 0.000 0.514 90 Y N 3.800 124.131 120.300 0.052 0.000 2.600 90 Y HA 0.119 4.669 4.550 -0.000 0.000 0.351 90 Y C 1.605 177.583 175.900 0.129 0.000 1.042 90 Y CA -0.514 57.609 58.100 0.038 0.000 1.333 90 Y CB 0.430 38.954 38.460 0.107 0.000 1.172 90 Y HN 0.442 nan 8.280 nan 0.000 0.517 91 H N 1.263 120.487 119.070 0.257 0.000 2.357 91 H HA -0.154 4.402 4.556 -0.000 0.000 0.301 91 H C 1.712 177.084 175.328 0.073 0.000 1.082 91 H CA 1.572 57.733 56.048 0.188 0.000 1.342 91 H CB -0.177 29.680 29.762 0.159 0.000 1.389 91 H HN 0.698 nan 8.280 nan 0.000 0.511 92 D N 0.737 121.217 120.400 0.132 0.000 2.149 92 D HA -0.228 4.412 4.640 -0.000 0.000 0.194 92 D C 0.995 177.157 176.300 -0.230 0.000 1.001 92 D CA 1.603 55.542 54.000 -0.102 0.000 0.849 92 D CB -0.787 39.866 40.800 -0.244 0.000 0.939 92 D HN 0.510 nan 8.370 nan 0.000 0.449 93 H N -0.888 118.203 119.070 0.035 0.000 2.652 93 H HA 0.407 4.963 4.556 -0.000 0.000 0.274 93 H C 0.959 176.247 175.328 -0.066 0.000 1.021 93 H CA 0.133 56.167 56.048 -0.024 0.000 1.187 93 H CB 0.796 30.520 29.762 -0.064 0.000 1.505 93 H HN 0.316 nan 8.280 nan 0.000 0.530 94 G N 1.845 110.644 108.800 -0.002 0.000 2.372 94 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.297 94 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.297 94 G C -0.094 174.403 174.900 -0.673 0.000 1.005 94 G CA 0.841 45.706 45.100 -0.393 0.000 1.173 94 G HN 0.512 nan 8.290 nan 0.000 0.511 95 L N -1.610 119.510 121.223 -0.172 0.000 2.518 95 L HA 0.937 5.277 4.340 -0.000 0.000 0.257 95 L C -1.098 176.017 176.870 0.409 0.000 0.980 95 L CA -1.739 53.173 54.840 0.119 0.000 0.837 95 L CB 1.830 43.968 42.059 0.132 0.000 1.410 95 L HN 0.147 nan 8.230 nan 0.000 0.410 96 L N 2.711 124.156 121.223 0.370 0.000 2.287 96 L HA 0.586 4.926 4.340 -0.000 0.000 0.287 96 L C -0.332 176.545 176.870 0.012 0.000 1.022 96 L CA -0.039 54.902 54.840 0.169 0.000 0.814 96 L CB 1.321 43.434 42.059 0.090 0.000 1.217 96 L HN 0.783 nan 8.230 nan 0.000 0.420 97 R N 3.962 124.423 120.500 -0.064 0.000 2.338 97 R HA 0.750 5.090 4.340 -0.000 0.000 0.317 97 R C -1.562 174.590 176.300 -0.246 0.000 0.968 97 R CA -0.565 55.469 56.100 -0.110 0.000 0.849 97 R CB 1.278 31.584 30.300 0.009 0.000 1.128 97 R HN 0.561 nan 8.270 nan 0.000 0.448 98 V N 4.695 124.389 119.914 -0.367 0.000 2.628 98 V HA 0.625 4.745 4.120 -0.000 0.000 0.306 98 V C -0.206 175.552 176.094 -0.559 0.000 1.045 98 V CA -0.879 61.065 62.300 -0.594 0.000 0.905 98 V CB 1.993 33.145 31.823 -1.119 0.000 0.997 98 V HN 0.802 nan 8.190 nan 0.000 0.436 99 R N 3.671 123.865 120.500 -0.509 0.000 2.626 99 R HA 0.679 5.019 4.340 -0.000 0.000 0.274 99 R C -1.492 174.619 176.300 -0.316 0.000 1.031 99 R CA -0.735 55.149 56.100 -0.361 0.000 0.898 99 R CB 2.528 32.699 30.300 -0.214 0.000 1.222 99 R HN 0.611 nan 8.270 nan 0.000 0.455 100 M N 3.294 122.753 119.600 -0.236 0.000 2.053 100 M HA 0.247 4.727 4.480 -0.000 0.000 0.297 100 M C -0.290 175.966 176.300 -0.073 0.000 0.921 100 M CA -0.961 54.255 55.300 -0.140 0.000 0.918 100 M CB 2.064 34.589 32.600 -0.125 0.000 1.499 100 M HN 0.421 nan 8.290 nan 0.000 0.422 101 V N 1.166 121.048 119.914 -0.053 0.000 2.785 101 V HA 0.509 4.629 4.120 -0.000 0.000 0.300 101 V C 0.542 176.631 176.094 -0.009 0.000 1.062 101 V CA -0.625 61.658 62.300 -0.029 0.000 1.029 101 V CB 1.284 33.089 31.823 -0.029 0.000 1.024 101 V HN 1.036 nan 8.190 nan 0.000 0.477 102 N N 1.551 120.250 118.700 -0.002 0.000 2.696 102 N HA -0.189 4.551 4.740 -0.000 0.000 0.256 102 N C -0.415 175.104 175.510 0.016 0.000 1.031 102 N CA 0.685 53.739 53.050 0.006 0.000 0.730 102 N CB -1.248 37.242 38.487 0.005 0.000 0.894 102 N HN 0.822 nan 8.380 nan 0.000 0.544 103 L N 0.333 121.569 121.223 0.022 0.000 2.525 103 L HA -0.015 4.324 4.340 -0.000 0.000 0.278 103 L C 1.135 178.028 176.870 0.039 0.000 1.218 103 L CA 0.499 55.361 54.840 0.037 0.000 0.878 103 L CB 0.301 42.390 42.059 0.049 0.000 1.127 103 L HN 0.394 nan 8.230 nan 0.000 0.492 104 Q N 0.831 120.660 119.800 0.049 0.000 2.248 104 Q HA 0.203 4.543 4.340 -0.000 0.000 0.263 104 Q C 0.582 176.615 176.000 0.055 0.000 1.007 104 Q CA -0.368 55.462 55.803 0.045 0.000 0.877 104 Q CB 1.977 30.742 28.738 0.045 0.000 1.315 104 Q HN 0.402 nan 8.270 nan 0.000 0.454 105 V N 1.606 121.547 119.914 0.045 0.000 2.594 105 V HA -0.221 3.899 4.120 -0.000 0.000 0.253 105 V C 0.752 176.881 176.094 0.057 0.000 1.069 105 V CA 1.955 64.283 62.300 0.047 0.000 1.082 105 V CB -0.022 31.821 31.823 0.033 0.000 0.680 105 V HN 0.765 nan 8.190 nan 0.000 0.469 106 E N 0.011 120.244 120.200 0.054 0.000 2.409 106 E HA -0.141 4.209 4.350 -0.000 0.000 0.198 106 E C 1.663 178.313 176.600 0.084 0.000 1.024 106 E CA 0.953 57.387 56.400 0.056 0.000 0.861 106 E CB -0.246 29.481 29.700 0.046 0.000 0.788 106 E HN 0.634 nan 8.360 nan 0.000 0.521 107 D N 0.021 120.488 120.400 0.112 0.000 2.347 107 D HA 0.004 4.644 4.640 -0.000 0.000 0.215 107 D C -0.005 176.441 176.300 0.243 0.000 0.976 107 D CA 0.311 54.421 54.000 0.183 0.000 0.884 107 D CB -0.021 40.880 40.800 0.169 0.000 0.915 107 D HN -0.030 nan 8.370 nan 0.000 0.526 108 S N 0.288 116.087 115.700 0.165 0.000 2.593 108 S HA 0.379 4.849 4.470 -0.000 0.000 0.300 108 S C 0.732 175.410 174.600 0.128 0.000 1.267 108 S CA 0.310 58.607 58.200 0.161 0.000 1.065 108 S CB 0.984 64.240 63.200 0.095 0.000 0.807 108 S HN 0.422 nan 8.310 nan 0.000 0.499 109 G N 1.493 110.378 108.800 0.142 0.000 2.315 109 G HA2 0.334 4.294 3.960 -0.000 0.000 0.294 109 G HA3 0.334 4.294 3.960 -0.000 0.000 0.294 109 G C -1.879 172.947 174.900 -0.123 0.000 1.300 109 G CA -1.044 44.013 45.100 -0.072 0.000 0.843 109 G HN 0.606 nan 8.290 nan 0.000 0.527 110 L N 0.885 121.922 121.223 -0.311 0.000 2.264 110 L HA 0.634 4.974 4.340 -0.000 0.000 0.289 110 L C -0.855 175.714 176.870 -0.502 0.000 1.044 110 L CA -0.680 54.016 54.840 -0.240 0.000 0.807 110 L CB 0.755 42.712 42.059 -0.170 0.000 1.192 110 L HN 0.599 nan 8.230 nan 0.000 0.425 111 Y N 2.290 122.453 120.300 -0.230 0.000 2.598 111 Y HA 0.569 5.119 4.550 0.000 0.000 0.340 111 Y C -0.234 175.370 175.900 -0.494 0.000 1.038 111 Y CA -0.710 57.068 58.100 -0.536 0.000 1.100 111 Y CB 2.024 39.995 38.460 -0.815 0.000 1.281 111 Y HN 0.496 nan 8.280 nan 0.000 0.488 112 Q N -0.288 119.195 119.800 -0.529 0.000 2.527 112 Q HA 0.617 4.957 4.340 -0.000 0.000 0.280 112 Q C -2.008 173.889 176.000 -0.172 0.000 0.977 112 Q CA -0.842 54.821 55.803 -0.233 0.000 0.837 112 Q CB 1.385 30.067 28.738 -0.094 0.000 1.454 112 Q HN 0.679 nan 8.270 nan 0.000 0.387 113 c N 1.341 119.950 118.600 0.016 0.000 2.382 113 c HA 0.887 5.457 4.570 -0.000 0.000 0.363 113 c C -0.236 173.906 174.090 0.086 0.000 1.213 113 c CA -0.164 56.183 56.329 0.029 0.000 2.363 113 c CB 1.001 43.256 42.510 -0.425 0.000 2.397 113 c HN 0.595 nan 8.230 nan 0.000 0.573 114 V N 2.773 122.756 119.914 0.115 0.000 2.808 114 V HA 0.466 4.586 4.120 -0.000 0.000 0.308 114 V C -0.696 175.466 176.094 0.114 0.000 1.099 114 V CA -0.287 62.085 62.300 0.120 0.000 0.920 114 V CB 1.820 33.639 31.823 -0.007 0.000 1.014 114 V HN 0.682 nan 8.190 nan 0.000 0.425 115 I N 3.637 124.227 120.570 0.034 0.000 2.355 115 I HA 0.396 4.566 4.170 -0.000 0.000 0.288 115 I C -0.772 175.322 176.117 -0.038 0.000 0.999 115 I CA -0.535 60.738 61.300 -0.045 0.000 1.163 115 I CB 1.162 38.957 38.000 -0.341 0.000 1.316 115 I HN 0.566 nan 8.210 nan 0.000 0.454 116 Y N 6.541 126.777 120.300 -0.106 0.000 2.569 116 Y HA 0.071 4.621 4.550 0.000 0.000 0.332 116 Y C 0.680 176.510 175.900 -0.116 0.000 1.120 116 Y CA -0.083 57.962 58.100 -0.092 0.000 1.416 116 Y CB 0.377 38.811 38.460 -0.044 0.000 1.210 116 Y HN 0.500 nan 8.280 nan 0.000 0.528 117 Q N 5.017 124.742 119.800 -0.125 0.000 2.421 117 Q HA 0.530 4.870 4.340 -0.000 0.000 0.280 117 Q C -2.967 172.959 176.000 -0.124 0.000 1.085 117 Q CA -2.601 53.113 55.803 -0.149 0.000 0.807 117 Q CB 2.183 30.764 28.738 -0.263 0.000 1.405 117 Q HN 0.326 nan 8.270 nan 0.000 0.419 118 P HA 0.051 nan 4.420 nan 0.000 0.269 118 P C -1.914 175.536 177.300 0.251 0.000 1.209 118 P CA -0.815 62.351 63.100 0.110 0.000 0.776 118 P CB 0.615 32.365 31.700 0.083 0.000 0.876 119 P HA -0.102 nan 4.420 nan 0.000 0.218 119 P C 0.777 178.132 177.300 0.092 0.000 1.149 119 P CA 1.598 64.791 63.100 0.154 0.000 0.817 119 P CB 0.176 31.923 31.700 0.079 0.000 0.785 120 K N -0.582 119.869 120.400 0.085 0.000 2.505 120 K HA 0.089 4.409 4.320 -0.000 0.000 0.192 120 K C 0.441 177.082 176.600 0.067 0.000 1.025 120 K CA 0.227 56.546 56.287 0.055 0.000 1.086 120 K CB 0.127 32.651 32.500 0.041 0.000 0.840 120 K HN 0.142 nan 8.250 nan 0.000 0.514 121 E N 0.546 120.817 120.200 0.120 0.000 2.266 121 E HA 0.262 4.612 4.350 -0.000 0.000 0.268 121 E C -2.763 173.963 176.600 0.208 0.000 0.879 121 E CA -2.700 53.780 56.400 0.134 0.000 0.762 121 E CB 1.518 31.295 29.700 0.128 0.000 1.199 121 E HN -0.227 nan 8.360 nan 0.000 0.422 122 P HA 0.021 nan 4.420 nan 0.000 0.266 122 P C -0.940 176.532 177.300 0.286 0.000 1.195 122 P CA 0.414 63.597 63.100 0.139 0.000 0.768 122 P CB 0.306 32.056 31.700 0.084 0.000 0.838 123 H N 2.313 121.396 119.070 0.022 0.000 2.517 123 H HA 0.282 4.838 4.556 0.000 0.000 0.317 123 H C 0.101 175.419 175.328 -0.017 0.000 1.080 123 H CA -0.982 55.072 56.048 0.010 0.000 1.301 123 H CB 0.850 30.600 29.762 -0.020 0.000 1.425 123 H HN 0.203 nan 8.280 nan 0.000 0.471 124 M N 4.550 124.178 119.600 0.046 0.000 2.146 124 M HA 0.218 4.698 4.480 -0.000 0.000 0.357 124 M C -0.470 175.716 176.300 -0.190 0.000 1.261 124 M CA -0.080 55.176 55.300 -0.073 0.000 1.106 124 M CB 0.403 32.947 32.600 -0.093 0.000 1.612 124 M HN 0.433 nan 8.290 nan 0.000 0.470 125 L N 3.319 124.444 121.223 -0.163 0.000 2.346 125 L HA 0.567 4.907 4.340 -0.000 0.000 0.276 125 L C -0.648 176.115 176.870 -0.178 0.000 1.006 125 L CA -0.661 54.098 54.840 -0.135 0.000 0.817 125 L CB 1.657 43.703 42.059 -0.023 0.000 1.272 125 L HN 0.402 nan 8.230 nan 0.000 0.421 126 F N 0.695 120.641 119.950 -0.007 0.000 2.375 126 F HA 0.220 4.747 4.527 -0.000 0.000 0.333 126 F C 1.000 176.812 175.800 0.019 0.000 1.104 126 F CA -0.143 57.868 58.000 0.019 0.000 1.149 126 F CB 0.656 39.677 39.000 0.035 0.000 1.190 126 F HN 0.429 nan 8.300 nan 0.000 0.533 127 D N 1.373 121.920 120.400 0.245 0.000 2.358 127 D HA 0.215 4.855 4.640 -0.000 0.000 0.244 127 D C 0.218 176.602 176.300 0.140 0.000 1.163 127 D CA -0.166 53.921 54.000 0.144 0.000 0.945 127 D CB 0.750 41.621 40.800 0.118 0.000 1.152 127 D HN 0.251 nan 8.370 nan 0.000 0.451 128 R N 0.002 120.553 120.500 0.084 0.000 2.546 128 R HA 0.533 4.873 4.340 -0.000 0.000 0.266 128 R C -0.294 176.057 176.300 0.085 0.000 1.086 128 R CA -0.358 55.776 56.100 0.058 0.000 1.160 128 R CB 0.539 30.847 30.300 0.014 0.000 1.138 128 R HN 0.331 nan 8.270 nan 0.000 0.567 129 I N 0.936 121.565 120.570 0.098 0.000 2.410 129 I HA 0.343 4.513 4.170 -0.000 0.000 0.286 129 I C -0.070 176.156 176.117 0.181 0.000 1.009 129 I CA -0.588 60.802 61.300 0.150 0.000 1.111 129 I CB 1.676 39.787 38.000 0.186 0.000 1.262 129 I HN 0.275 nan 8.210 nan 0.000 0.443 130 R N 6.395 126.994 120.500 0.165 0.000 2.296 130 R HA 0.337 4.677 4.340 -0.000 0.000 0.327 130 R C -0.994 175.437 176.300 0.218 0.000 1.137 130 R CA -0.736 55.456 56.100 0.153 0.000 1.020 130 R CB 0.473 30.832 30.300 0.099 0.000 1.110 130 R HN 0.479 nan 8.270 nan 0.000 0.499 131 L N 5.656 127.052 121.223 0.288 0.000 2.315 131 L HA 0.251 4.591 4.340 -0.000 0.000 0.283 131 L C -1.116 175.885 176.870 0.219 0.000 1.089 131 L CA 0.079 55.109 54.840 0.318 0.000 0.833 131 L CB 1.436 43.723 42.059 0.380 0.000 1.170 131 L HN 0.324 nan 8.230 nan 0.000 0.442 132 V N 6.677 126.688 119.914 0.163 0.000 2.313 132 V HA 0.351 4.471 4.120 -0.000 0.000 0.278 132 V C -0.202 175.934 176.094 0.070 0.000 1.017 132 V CA -0.642 61.715 62.300 0.096 0.000 0.823 132 V CB 1.435 33.294 31.823 0.061 0.000 1.010 132 V HN 0.518 nan 8.190 nan 0.000 0.443 133 V N 5.058 125.018 119.914 0.076 0.000 2.407 133 V HA 0.577 4.697 4.120 -0.000 0.000 0.278 133 V C 0.638 176.752 176.094 0.034 0.000 1.037 133 V CA -0.155 62.178 62.300 0.054 0.000 0.900 133 V CB 1.655 33.520 31.823 0.071 0.000 0.983 133 V HN 0.980 nan 8.190 nan 0.000 0.459 134 T N 3.209 117.773 114.554 0.016 0.000 2.905 134 T HA 0.756 5.106 4.350 -0.000 0.000 0.283 134 T C -0.448 174.257 174.700 0.008 0.000 1.031 134 T CA -0.835 61.271 62.100 0.010 0.000 1.002 134 T CB 1.418 70.287 68.868 0.001 0.000 1.200 134 T HN 0.303 nan 8.240 nan 0.000 0.560 135 L N 1.252 122.478 121.223 0.006 0.000 2.343 135 L HA 0.479 4.819 4.340 -0.000 0.000 0.275 135 L C 0.983 177.853 176.870 0.000 0.000 1.056 135 L CA -1.101 53.742 54.840 0.005 0.000 0.804 135 L CB 1.366 43.429 42.059 0.006 0.000 1.203 135 L HN 0.743 nan 8.230 nan 0.000 0.440 136 E N 0.000 120.200 120.200 -0.000 0.000 2.725 136 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 136 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 136 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 136 E HN 0.000 nan 8.360 nan 0.000 0.440