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_D 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 -0.009 0.000 1.140 16 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 16 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 17 E N 5.455 125.650 120.200 -0.008 0.000 2.346 17 E HA 0.447 4.797 4.350 -0.001 0.000 0.239 17 E C -1.039 175.555 176.600 -0.009 0.000 0.943 17 E CA -0.491 55.904 56.400 -0.008 0.000 0.751 17 E CB 1.189 30.885 29.700 -0.007 0.000 1.241 17 E HN 0.683 nan 8.360 nan 0.000 0.423 18 L N 2.476 123.692 121.223 -0.011 0.000 2.397 18 L HA 0.415 4.755 4.340 -0.001 0.000 0.271 18 L C 0.674 177.537 176.870 -0.011 0.000 1.148 18 L CA -0.108 54.725 54.840 -0.012 0.000 0.825 18 L CB 0.484 42.534 42.059 -0.016 0.000 1.117 18 L HN 0.248 nan 8.230 nan 0.000 0.456 19 R N 1.279 121.773 120.500 -0.011 0.000 2.892 19 R HA 0.746 5.086 4.340 -0.001 0.000 0.265 19 R C -0.907 175.387 176.300 -0.010 0.000 1.025 19 R CA -0.996 55.098 56.100 -0.009 0.000 0.982 19 R CB 1.894 32.190 30.300 -0.007 0.000 1.185 19 R HN 0.694 nan 8.270 nan 0.000 0.484 20 A N 0.607 123.422 122.820 -0.009 0.000 2.276 20 A HA 0.575 4.894 4.320 -0.001 0.000 0.300 20 A C 0.167 177.747 177.584 -0.007 0.000 1.235 20 A CA -0.227 51.804 52.037 -0.009 0.000 0.867 20 A CB 0.740 19.734 19.000 -0.009 0.000 1.137 20 A HN 0.815 nan 8.150 nan 0.000 0.527 21 A N 2.456 125.272 122.820 -0.007 0.000 2.609 21 A HA 0.551 4.871 4.320 -0.001 0.000 0.286 21 A C 0.533 178.115 177.584 -0.003 0.000 1.138 21 A CA 0.649 52.684 52.037 -0.004 0.000 0.960 21 A CB -0.191 18.806 19.000 -0.004 0.000 1.208 21 A HN 1.507 nan 8.150 nan 0.000 0.541 22 T N -2.065 112.487 114.554 -0.004 0.000 2.900 22 T HA 0.656 5.006 4.350 -0.001 0.000 0.303 22 T C -1.312 173.387 174.700 -0.002 0.000 1.142 22 T CA -0.641 61.457 62.100 -0.002 0.000 1.007 22 T CB 1.740 70.606 68.868 -0.004 0.000 1.156 22 T HN 0.140 nan 8.240 nan 0.000 0.490 23 K N 2.151 122.552 120.400 0.001 0.000 2.443 23 K HA 0.499 4.819 4.320 -0.001 0.000 0.252 23 K C -1.055 175.548 176.600 0.006 0.000 0.933 23 K CA -0.805 55.484 56.287 0.003 0.000 0.792 23 K CB 2.603 35.106 32.500 0.005 0.000 1.185 23 K HN 0.527 nan 8.250 nan 0.000 0.425 24 L N 3.564 124.791 121.223 0.006 0.000 2.261 24 L HA 0.203 4.542 4.340 -0.001 0.000 0.289 24 L C 0.258 177.139 176.870 0.018 0.000 1.059 24 L CA -0.406 54.442 54.840 0.013 0.000 0.816 24 L CB 0.983 43.048 42.059 0.010 0.000 1.191 24 L HN 0.743 nan 8.230 nan 0.000 0.431 25 T N -0.326 114.244 114.554 0.026 0.000 2.869 25 T HA 0.484 4.834 4.350 -0.001 0.000 0.295 25 T C 0.022 174.746 174.700 0.039 0.000 0.987 25 T CA -0.620 61.498 62.100 0.030 0.000 1.109 25 T CB 1.461 70.348 68.868 0.032 0.000 0.932 25 T HN 0.635 nan 8.240 nan 0.000 0.518 26 E N 2.470 122.692 120.200 0.037 0.000 2.207 26 E HA 0.295 4.645 4.350 -0.001 0.000 0.250 26 E C -0.182 176.453 176.600 0.058 0.000 0.890 26 E CA -0.901 55.527 56.400 0.047 0.000 0.749 26 E CB 0.482 nan 29.700 nan 0.000 1.193 26 E HN 0.768 nan 8.360 nan 0.000 0.423 27 E N 2.132 122.372 120.200 0.068 0.000 2.498 27 E HA -0.005 4.345 4.350 -0.001 0.000 0.252 27 E C -0.317 176.352 176.600 0.115 0.000 1.025 27 E CA 0.141 56.589 56.400 0.080 0.000 0.938 27 E CB 0.766 30.505 29.700 0.064 0.000 0.947 27 E HN 0.377 nan 8.360 nan 0.000 0.478 28 K N 3.891 124.362 120.400 0.118 0.000 2.312 28 K HA 0.060 4.380 4.320 -0.001 0.000 0.287 28 K C -1.079 175.654 176.600 0.223 0.000 1.062 28 K CA -0.298 56.073 56.287 0.140 0.000 0.934 28 K CB 0.311 32.867 32.500 0.094 0.000 1.027 28 K HN 0.388 nan 8.250 nan 0.000 0.478 29 Y N 3.319 123.656 120.300 0.062 0.000 2.326 29 Y HA 0.215 4.764 4.550 -0.000 0.000 0.329 29 Y C -0.766 175.164 175.900 0.050 0.000 0.973 29 Y CA -0.899 57.234 58.100 0.055 0.000 1.162 29 Y CB 1.113 39.613 38.460 0.066 0.000 1.147 29 Y HN 0.546 nan 8.280 nan 0.000 0.456 30 E N 6.596 126.669 120.200 -0.212 0.000 2.175 30 E HA 0.612 4.962 4.350 -0.001 0.000 0.278 30 E C -1.156 175.237 176.600 -0.346 0.000 0.969 30 E CA -0.586 55.693 56.400 -0.200 0.000 0.796 30 E CB 2.038 31.675 29.700 -0.105 0.000 1.104 30 E HN 0.573 nan 8.360 nan 0.000 0.395 31 L N 1.698 122.793 121.223 -0.214 0.000 2.359 31 L HA 0.505 4.845 4.340 -0.001 0.000 0.256 31 L C -0.395 176.423 176.870 -0.088 0.000 1.026 31 L CA -1.286 53.443 54.840 -0.185 0.000 0.828 31 L CB 1.877 43.834 42.059 -0.170 0.000 1.406 31 L HN 0.245 nan 8.230 nan 0.000 0.413 32 K N 1.335 121.693 120.400 -0.069 0.000 2.098 32 K HA 0.255 4.575 4.320 -0.001 0.000 0.258 32 K C -0.472 176.114 176.600 -0.023 0.000 0.973 32 K CA -0.559 55.705 56.287 -0.039 0.000 0.898 32 K CB 1.578 34.057 32.500 -0.036 0.000 1.057 32 K HN 0.637 nan 8.250 nan 0.000 0.447 33 E N -0.151 120.042 120.200 -0.012 0.000 2.481 33 E HA 0.062 4.411 4.350 -0.001 0.000 0.263 33 E C 0.539 177.135 176.600 -0.006 0.000 0.992 33 E CA 0.806 57.204 56.400 -0.003 0.000 0.938 33 E CB 0.118 29.819 29.700 0.001 0.000 0.933 33 E HN 0.720 nan 8.360 nan 0.000 0.453 34 G N 2.981 111.779 108.800 -0.003 0.000 2.268 34 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.240 34 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.240 34 G C 0.208 175.102 174.900 -0.010 0.000 1.010 34 G CA 0.471 45.568 45.100 -0.006 0.000 0.618 34 G HN 0.769 nan 8.290 nan 0.000 0.516 35 Q N 0.169 119.961 119.800 -0.014 0.000 2.308 35 Q HA 0.656 4.995 4.340 -0.001 0.000 0.207 35 Q C -0.724 175.268 176.000 -0.014 0.000 1.035 35 Q CA -0.062 55.732 55.803 -0.017 0.000 1.008 35 Q CB 0.676 29.398 28.738 -0.025 0.000 1.168 35 Q HN 0.129 nan 8.270 nan 0.000 0.565 36 T N 1.737 116.283 114.554 -0.013 0.000 2.786 36 T HA 0.258 4.607 4.350 -0.001 0.000 0.283 36 T C -0.516 174.182 174.700 -0.003 0.000 0.992 36 T CA -0.709 61.381 62.100 -0.017 0.000 0.954 36 T CB 0.700 69.551 68.868 -0.028 0.000 0.934 36 T HN 0.392 nan 8.240 nan 0.000 0.440 37 L N 4.245 125.464 121.223 -0.007 0.000 2.433 37 L HA 0.314 4.654 4.340 -0.001 0.000 0.275 37 L C -0.507 176.325 176.870 -0.064 0.000 1.128 37 L CA 0.343 55.202 54.840 0.031 0.000 0.875 37 L CB 0.371 42.441 42.059 0.018 0.000 1.171 37 L HN 0.605 nan 8.230 nan 0.000 0.463 38 D N 4.985 125.367 120.400 -0.030 0.000 2.461 38 D HA 0.327 4.966 4.640 -0.001 0.000 0.240 38 D C -0.963 175.256 176.300 -0.134 0.000 1.094 38 D CA -0.185 53.757 54.000 -0.096 0.000 0.868 38 D CB 1.554 42.325 40.800 -0.047 0.000 1.062 38 D HN 0.273 nan 8.370 nan 0.000 0.530 39 V N 4.098 123.874 119.914 -0.230 0.000 2.513 39 V HA 0.409 4.529 4.120 -0.001 0.000 0.299 39 V C 0.188 176.169 176.094 -0.188 0.000 1.035 39 V CA -0.805 61.357 62.300 -0.230 0.000 0.889 39 V CB 2.065 33.707 31.823 -0.302 0.000 0.988 39 V HN 0.291 nan 8.190 nan 0.000 0.440 40 K N 3.038 123.369 120.400 -0.115 0.000 2.367 40 K HA 0.471 4.791 4.320 -0.001 0.000 0.263 40 K C -1.211 175.368 176.600 -0.034 0.000 1.000 40 K CA -0.382 55.869 56.287 -0.060 0.000 0.891 40 K CB 1.403 33.889 32.500 -0.024 0.000 1.117 40 K HN 0.628 nan 8.250 nan 0.000 0.443 41 c N 2.693 121.263 118.600 -0.050 0.000 2.256 41 c HA 0.128 4.698 4.570 -0.001 0.000 0.333 41 c C 0.299 174.501 174.090 0.187 0.000 1.183 41 c CA -0.722 55.577 56.329 -0.050 0.000 1.692 41 c CB -0.748 41.508 42.510 -0.424 0.000 2.274 41 c HN 0.719 nan 8.230 nan 0.000 0.509 42 D N 1.900 122.474 120.400 0.290 0.000 2.393 42 D HA 0.171 4.811 4.640 -0.001 0.000 0.232 42 D C 0.661 177.190 176.300 0.383 0.000 1.192 42 D CA -0.220 53.917 54.000 0.228 0.000 0.882 42 D CB 0.279 41.157 40.800 0.130 0.000 1.038 42 D HN 0.702 nan 8.370 nan 0.000 0.499 43 Y N 1.927 122.454 120.300 0.379 0.000 2.482 43 Y HA 0.128 4.677 4.550 -0.001 0.000 0.270 43 Y C 2.066 178.124 175.900 0.264 0.000 1.152 43 Y CA 0.236 58.527 58.100 0.319 0.000 1.292 43 Y CB -0.578 38.113 38.460 0.385 0.000 1.070 43 Y HN 0.361 nan 8.280 nan 0.000 0.528 44 T N 1.277 115.771 114.554 -0.100 0.000 11.912 44 T HA -0.396 3.954 4.350 -0.001 0.000 0.419 44 T C 0.562 175.313 174.700 0.085 0.000 1.441 44 T CA 2.233 64.298 62.100 -0.058 0.000 2.397 44 T CB -1.701 67.180 68.868 0.022 0.000 2.874 44 T HN 0.478 nan 8.240 nan 0.000 0.903 45 L N 2.699 124.041 121.223 0.198 0.000 2.747 45 L HA -0.047 4.293 4.340 -0.001 0.000 0.286 45 L C 1.891 178.847 176.870 0.144 0.000 1.216 45 L CA 1.045 55.959 54.840 0.123 0.000 0.930 45 L CB 0.058 42.147 42.059 0.051 0.000 1.216 45 L HN 0.584 nan 8.230 nan 0.000 0.486 46 E N 3.619 123.844 120.200 0.042 0.000 2.209 46 E HA -0.232 4.118 4.350 -0.001 0.000 0.196 46 E C 1.597 178.181 176.600 -0.027 0.000 0.993 46 E CA 1.489 57.916 56.400 0.045 0.000 0.819 46 E CB 0.211 29.907 29.700 -0.006 0.000 0.745 46 E HN 0.620 nan 8.360 nan 0.000 0.477 47 K N -0.402 119.881 120.400 -0.195 0.000 2.173 47 K HA -0.184 4.136 4.320 -0.001 0.000 0.207 47 K C 1.517 177.920 176.600 -0.327 0.000 1.046 47 K CA 1.551 57.619 56.287 -0.365 0.000 0.929 47 K CB -0.239 31.861 32.500 -0.668 0.000 0.720 47 K HN 0.202 nan 8.250 nan 0.000 0.453 48 F N 0.349 120.323 119.950 0.041 0.000 2.776 48 F HA 0.266 4.793 4.527 0.000 0.000 0.300 48 F C 2.205 177.891 175.800 -0.189 0.000 1.116 48 F CA -0.306 57.647 58.000 -0.078 0.000 1.375 48 F CB -0.582 38.348 39.000 -0.117 0.000 1.109 48 F HN -0.052 nan 8.300 nan 0.000 0.585 49 A N 0.710 123.597 122.820 0.111 0.000 1.881 49 A HA -0.305 4.015 4.320 -0.001 0.000 0.219 49 A C 2.420 179.810 177.584 -0.323 0.000 1.215 49 A CA 2.821 54.818 52.037 -0.067 0.000 0.648 49 A CB -1.328 17.554 19.000 -0.196 0.000 0.832 49 A HN 0.391 nan 8.150 nan 0.000 0.455 50 S N -0.535 115.012 115.700 -0.256 0.000 2.522 50 S HA 0.101 4.571 4.470 -0.001 0.000 0.227 50 S C 0.879 175.438 174.600 -0.069 0.000 0.986 50 S CA 0.523 58.622 58.200 -0.169 0.000 0.929 50 S CB -0.541 62.587 63.200 -0.119 0.000 0.769 50 S HN 0.366 nan 8.310 nan 0.000 0.529 51 S N 2.223 117.898 115.700 -0.042 0.000 2.560 51 S HA 0.129 4.599 4.470 -0.001 0.000 0.284 51 S C -0.046 174.524 174.600 -0.050 0.000 1.327 51 S CA -0.484 57.712 58.200 -0.006 0.000 1.055 51 S CB 0.620 63.870 63.200 0.084 0.000 0.868 51 S HN 0.655 nan 8.310 nan 0.000 0.506 52 Q N 1.753 121.507 119.800 -0.078 0.000 2.332 52 Q HA 0.214 4.554 4.340 -0.001 0.000 0.263 52 Q C -0.695 175.259 176.000 -0.077 0.000 0.979 52 Q CA 0.305 55.996 55.803 -0.188 0.000 0.885 52 Q CB 0.365 28.827 28.738 -0.460 0.000 1.218 52 Q HN 0.495 nan 8.270 nan 0.000 0.405 53 K N 1.281 121.650 120.400 -0.051 0.000 2.433 53 K HA 0.913 5.232 4.320 -0.001 0.000 0.252 53 K C -1.584 175.102 176.600 0.142 0.000 1.015 53 K CA -0.919 55.427 56.287 0.097 0.000 0.860 53 K CB 2.144 34.644 32.500 0.000 0.000 1.359 53 K HN 0.665 nan 8.250 nan 0.000 0.452 54 A N 0.626 123.576 122.820 0.217 0.000 2.586 54 A HA 0.501 4.821 4.320 -0.001 0.000 0.290 54 A C -2.330 175.407 177.584 0.256 0.000 1.086 54 A CA -0.759 51.415 52.037 0.229 0.000 0.665 54 A CB 1.195 20.381 19.000 0.310 0.000 1.279 54 A HN 0.745 nan 8.150 nan 0.000 0.423 55 W N 1.558 122.876 121.300 0.029 0.000 2.475 55 W HA 0.605 5.264 4.660 -0.001 0.000 0.317 55 W C -1.263 175.304 176.519 0.080 0.000 1.046 55 W CA -0.241 57.119 57.345 0.026 0.000 1.215 55 W CB 1.504 30.965 29.460 0.001 0.000 1.335 55 W HN 0.839 nan 8.180 nan 0.000 0.471 56 Q N 5.117 124.686 119.800 -0.385 0.000 2.451 56 Q HA 0.526 4.866 4.340 -0.001 0.000 0.281 56 Q C -1.144 174.575 176.000 -0.469 0.000 1.099 56 Q CA -1.043 54.569 55.803 -0.317 0.000 0.806 56 Q CB 3.729 32.359 28.738 -0.180 0.000 1.419 56 Q HN 0.603 nan 8.270 nan 0.000 0.427 57 I N 1.740 122.080 120.570 -0.383 0.000 2.404 57 I HA 0.369 4.539 4.170 -0.001 0.000 0.293 57 I C -1.149 174.746 176.117 -0.371 0.000 0.992 57 I CA -1.058 59.883 61.300 -0.598 0.000 1.149 57 I CB 0.765 38.389 38.000 -0.626 0.000 1.315 57 I HN 0.536 nan 8.210 nan 0.000 0.446 58 I N 7.627 127.985 120.570 -0.354 0.000 2.342 58 I HA 0.405 4.574 4.170 -0.001 0.000 0.291 58 I C 0.382 176.392 176.117 -0.179 0.000 1.010 58 I CA -0.399 60.770 61.300 -0.218 0.000 1.308 58 I CB 0.846 38.742 38.000 -0.172 0.000 1.400 58 I HN 0.586 nan 8.210 nan 0.000 0.488 59 R N 3.245 123.666 120.500 -0.131 0.000 2.705 59 R HA 0.358 4.698 4.340 -0.001 0.000 0.246 59 R C -0.449 175.805 176.300 -0.077 0.000 1.142 59 R CA -0.992 55.048 56.100 -0.100 0.000 1.114 59 R CB 0.663 30.913 30.300 -0.083 0.000 1.256 59 R HN 0.469 nan 8.270 nan 0.000 0.536 60 D N 0.182 120.546 120.400 -0.060 0.000 2.506 60 D HA 0.088 4.728 4.640 -0.001 0.000 0.234 60 D C 0.926 177.199 176.300 -0.045 0.000 1.143 60 D CA 1.614 55.585 54.000 -0.048 0.000 0.871 60 D CB 0.401 41.179 40.800 -0.038 0.000 1.190 60 D HN 0.696 nan 8.370 nan 0.000 0.459 61 G N 2.278 111.054 108.800 -0.040 0.000 2.160 61 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.244 61 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.244 61 G C 0.228 175.103 174.900 -0.042 0.000 1.022 61 G CA 0.313 45.391 45.100 -0.037 0.000 0.741 61 G HN 0.583 nan 8.290 nan 0.000 0.508 62 E N -2.276 117.895 120.200 -0.048 0.000 2.476 62 E HA -0.236 4.114 4.350 -0.001 0.000 0.251 62 E C 0.654 177.219 176.600 -0.059 0.000 1.130 62 E CA 1.609 57.977 56.400 -0.053 0.000 0.736 62 E CB -1.816 27.858 29.700 -0.044 0.000 1.298 62 E HN 0.807 nan 8.360 nan 0.000 0.400 63 M N 1.444 121.006 119.600 -0.063 0.000 2.080 63 M HA 0.235 4.714 4.480 -0.001 0.000 0.350 63 M C -2.140 174.112 176.300 -0.080 0.000 1.143 63 M CA -1.511 53.751 55.300 -0.063 0.000 1.064 63 M CB 1.372 33.940 32.600 -0.052 0.000 1.429 63 M HN -0.207 nan 8.290 nan 0.000 0.418 64 P HA 0.224 nan 4.420 nan 0.000 0.281 64 P C -1.417 175.832 177.300 -0.085 0.000 1.249 64 P CA -0.490 62.546 63.100 -0.106 0.000 0.810 64 P CB 1.262 32.896 31.700 -0.109 0.000 1.008 65 K N 1.424 121.766 120.400 -0.096 0.000 2.483 65 K HA 0.295 4.615 4.320 -0.001 0.000 0.256 65 K C -0.707 175.865 176.600 -0.047 0.000 0.961 65 K CA -0.366 55.886 56.287 -0.059 0.000 0.873 65 K CB 0.673 33.137 32.500 -0.059 0.000 1.107 65 K HN 0.293 nan 8.250 nan 0.000 0.432 66 T N 5.706 120.258 114.554 -0.004 0.000 2.751 66 T HA 0.108 4.457 4.350 -0.001 0.000 0.290 66 T C 1.376 176.117 174.700 0.068 0.000 0.919 66 T CA -0.004 62.120 62.100 0.040 0.000 1.136 66 T CB 0.273 69.192 68.868 0.084 0.000 0.875 66 T HN 0.547 nan 8.240 nan 0.000 0.532 67 L N 2.082 123.365 121.223 0.101 0.000 2.375 67 L HA 0.412 4.751 4.340 -0.001 0.000 0.215 67 L C 1.153 178.124 176.870 0.168 0.000 1.108 67 L CA 0.093 55.025 54.840 0.152 0.000 0.830 67 L CB 0.006 42.212 42.059 0.246 0.000 0.959 67 L HN 0.681 nan 8.230 nan 0.000 0.457 68 A N -0.518 122.413 122.820 0.185 0.000 2.582 68 A HA 0.550 4.870 4.320 -0.001 0.000 0.297 68 A C -1.162 176.504 177.584 0.137 0.000 1.059 68 A CA -0.839 51.282 52.037 0.141 0.000 0.705 68 A CB 0.632 19.712 19.000 0.132 0.000 1.279 68 A HN 0.151 nan 8.150 nan 0.000 0.404 69 C N 0.427 119.774 119.300 0.078 0.000 2.797 69 C HA 0.954 5.414 4.460 -0.001 0.000 0.306 69 C C 0.681 175.666 174.990 -0.009 0.000 1.207 69 C CA -0.051 58.994 59.018 0.046 0.000 1.507 69 C CB 0.746 28.497 27.740 0.019 0.000 2.028 69 C HN 1.623 nan 8.230 nan 0.000 0.475 70 T N -0.426 114.107 114.554 -0.035 0.000 2.698 70 T HA 0.423 4.773 4.350 -0.001 0.000 0.295 70 T C -0.042 174.614 174.700 -0.074 0.000 1.007 70 T CA -0.075 61.998 62.100 -0.044 0.000 0.980 70 T CB 0.336 69.178 68.868 -0.044 0.000 1.036 70 T HN 0.864 nan 8.240 nan 0.000 0.526 71 E N 0.010 120.180 120.200 -0.051 0.000 2.351 71 E HA 0.340 4.690 4.350 -0.001 0.000 0.255 71 E C -0.055 176.492 176.600 -0.088 0.000 1.188 71 E CA -0.861 55.504 56.400 -0.058 0.000 0.940 71 E CB 0.699 30.389 29.700 -0.016 0.000 1.094 71 E HN 0.475 nan 8.360 nan 0.000 0.474 72 R N 2.042 122.489 120.500 -0.088 0.000 2.409 72 R HA 0.289 4.628 4.340 -0.001 0.000 0.313 72 R C -2.297 173.973 176.300 -0.050 0.000 0.953 72 R CA -1.625 54.421 56.100 -0.091 0.000 0.849 72 R CB 0.874 31.099 30.300 -0.125 0.000 1.171 72 R HN 0.460 nan 8.270 nan 0.000 0.458 73 P HA 0.061 nan 4.420 nan 0.000 0.275 73 P C -0.735 176.547 177.300 -0.029 0.000 1.266 73 P CA -0.460 62.617 63.100 -0.038 0.000 0.793 73 P CB 0.924 32.608 31.700 -0.028 0.000 1.074 74 S N -0.195 115.502 115.700 -0.004 0.000 2.439 74 S HA 0.184 4.653 4.470 -0.001 0.000 0.282 74 S C -0.068 174.607 174.600 0.124 0.000 1.170 74 S CA -0.648 57.577 58.200 0.042 0.000 1.054 74 S CB -0.471 62.783 63.200 0.091 0.000 0.956 74 S HN 0.237 nan 8.310 nan 0.000 0.490 75 K N 4.115 124.471 120.400 -0.073 0.000 2.227 75 K HA 0.167 4.487 4.320 -0.001 0.000 0.280 75 K C 0.091 176.386 176.600 -0.507 0.000 1.041 75 K CA -0.548 55.570 56.287 -0.283 0.000 0.905 75 K CB 0.517 32.621 32.500 -0.660 0.000 1.068 75 K HN 0.699 nan 8.250 nan 0.000 0.470 76 N N 1.228 119.616 118.700 -0.521 0.000 2.219 76 N HA -0.161 4.579 4.740 -0.001 0.000 0.263 76 N C -0.718 174.667 175.510 -0.209 0.000 1.269 76 N CA 0.932 53.582 53.050 -0.666 0.000 0.831 76 N CB 0.226 38.516 38.487 -0.329 0.000 1.059 76 N HN 0.550 nan 8.380 nan 0.000 0.475 77 S N 1.697 117.319 115.700 -0.130 0.000 3.447 77 S HA -0.221 4.249 4.470 -0.001 0.000 0.371 77 S C -0.948 173.779 174.600 0.211 0.000 0.951 77 S CA 0.491 58.720 58.200 0.048 0.000 1.269 77 S CB -1.502 61.809 63.200 0.185 0.000 0.919 77 S HN 0.605 nan 8.310 nan 0.000 0.516 78 H N -0.037 118.970 119.070 -0.105 0.000 2.360 78 H HA 0.363 4.918 4.556 -0.001 0.000 0.233 78 H C -2.446 172.836 175.328 -0.076 0.000 1.473 78 H CA -2.212 53.796 56.048 -0.067 0.000 1.352 78 H CB 0.140 29.870 29.762 -0.052 0.000 1.493 78 H HN 0.167 nan 8.280 nan 0.000 0.533 79 P HA -0.156 nan 4.420 nan 0.000 0.255 79 P C -0.455 176.825 177.300 -0.032 0.000 1.132 79 P CA 0.564 63.639 63.100 -0.041 0.000 0.766 79 P CB 0.402 32.077 31.700 -0.042 0.000 0.715 80 V N 5.839 125.728 119.914 -0.041 0.000 2.328 80 V HA 0.204 4.324 4.120 -0.001 0.000 0.278 80 V C 0.348 176.423 176.094 -0.032 0.000 1.021 80 V CA -0.085 62.199 62.300 -0.026 0.000 0.838 80 V CB 1.006 32.816 31.823 -0.021 0.000 0.999 80 V HN 0.453 nan 8.190 nan 0.000 0.447 81 Q N 3.310 123.097 119.800 -0.023 0.000 2.331 81 Q HA 0.745 5.085 4.340 -0.001 0.000 0.267 81 Q C -1.178 174.819 176.000 -0.005 0.000 1.006 81 Q CA -0.529 55.261 55.803 -0.021 0.000 0.818 81 Q CB 3.026 31.750 28.738 -0.024 0.000 1.276 81 Q HN 0.568 nan 8.270 nan 0.000 0.450 82 V N 2.088 122.005 119.914 0.004 0.000 2.655 82 V HA 0.719 4.839 4.120 -0.001 0.000 0.301 82 V C 0.150 176.258 176.094 0.024 0.000 1.082 82 V CA 0.700 63.011 62.300 0.018 0.000 0.899 82 V CB 0.862 32.706 31.823 0.034 0.000 1.014 82 V HN 0.995 nan 8.190 nan 0.000 0.429 83 G N 7.315 116.127 108.800 0.021 0.000 2.574 83 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.286 83 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.286 83 G C 0.396 175.304 174.900 0.013 0.000 1.212 83 G CA 0.588 45.702 45.100 0.024 0.000 0.979 83 G HN 1.852 nan 8.290 nan 0.000 0.557 84 R N -0.089 120.420 120.500 0.015 0.000 2.694 84 R HA 0.518 4.858 4.340 -0.001 0.000 0.334 84 R C 0.321 176.609 176.300 -0.021 0.000 1.143 84 R CA -0.254 55.844 56.100 -0.003 0.000 1.073 84 R CB -0.022 30.278 30.300 -0.000 0.000 1.366 84 R HN 0.429 nan 8.270 nan 0.000 0.577 85 I N 2.031 122.592 120.570 -0.014 0.000 2.354 85 I HA 0.376 4.546 4.170 -0.001 0.000 0.292 85 I C -0.153 175.919 176.117 -0.076 0.000 0.989 85 I CA -0.949 60.320 61.300 -0.051 0.000 1.188 85 I CB 1.645 39.659 38.000 0.023 0.000 1.342 85 I HN 0.069 nan 8.210 nan 0.000 0.457 86 I N 7.026 127.514 120.570 -0.135 0.000 2.436 86 I HA 0.375 4.544 4.170 -0.001 0.000 0.289 86 I C -1.039 174.974 176.117 -0.174 0.000 1.010 86 I CA -0.778 60.448 61.300 -0.124 0.000 1.098 86 I CB 2.036 39.971 38.000 -0.107 0.000 1.266 86 I HN 0.265 nan 8.210 nan 0.000 0.434 87 L N 6.269 127.409 121.223 -0.138 0.000 2.333 87 L HA 0.485 4.824 4.340 -0.001 0.000 0.280 87 L C -0.625 176.140 176.870 -0.175 0.000 1.004 87 L CA -0.250 54.494 54.840 -0.160 0.000 0.820 87 L CB 1.608 43.607 42.059 -0.100 0.000 1.247 87 L HN 0.528 nan 8.230 nan 0.000 0.416 88 E N 2.082 122.122 120.200 -0.267 0.000 2.283 88 E HA 0.218 4.568 4.350 -0.001 0.000 0.258 88 E C -1.532 174.713 176.600 -0.592 0.000 0.893 88 E CA -0.662 55.487 56.400 -0.419 0.000 0.798 88 E CB 2.000 31.398 29.700 -0.502 0.000 1.242 88 E HN 0.321 nan 8.360 nan 0.000 0.414 89 D N 2.399 122.556 120.400 -0.405 0.000 2.347 89 D HA 0.102 4.741 4.640 -0.001 0.000 0.235 89 D C -1.208 174.918 176.300 -0.290 0.000 1.149 89 D CA -0.381 53.475 54.000 -0.240 0.000 0.850 89 D CB 0.367 41.132 40.800 -0.058 0.000 1.061 89 D HN 0.293 nan 8.370 nan 0.000 0.487 90 Y N 4.414 124.776 120.300 0.102 0.000 2.804 90 Y HA 0.163 4.713 4.550 -0.001 0.000 0.330 90 Y C 1.460 177.492 175.900 0.220 0.000 1.092 90 Y CA -0.766 57.395 58.100 0.101 0.000 1.315 90 Y CB 0.300 38.846 38.460 0.142 0.000 1.188 90 Y HN 0.468 nan 8.280 nan 0.000 0.512 91 H N 0.984 120.228 119.070 0.290 0.000 2.289 91 H HA -0.214 4.342 4.556 -0.001 0.000 0.296 91 H C 1.632 177.050 175.328 0.149 0.000 1.091 91 H CA 1.909 58.098 56.048 0.236 0.000 1.274 91 H CB -0.266 29.589 29.762 0.154 0.000 1.364 91 H HN 0.640 nan 8.280 nan 0.000 0.490 92 D N 0.607 121.152 120.400 0.240 0.000 2.154 92 D HA -0.238 4.401 4.640 -0.001 0.000 0.190 92 D C 1.538 177.781 176.300 -0.095 0.000 1.003 92 D CA 1.935 55.949 54.000 0.023 0.000 0.849 92 D CB -0.959 39.797 40.800 -0.072 0.000 0.942 92 D HN 0.508 nan 8.370 nan 0.000 0.446 93 H N -0.473 118.635 119.070 0.064 0.000 2.551 93 H HA 0.356 4.912 4.556 -0.000 0.000 0.266 93 H C 1.317 176.611 175.328 -0.056 0.000 0.964 93 H CA 0.572 56.621 56.048 0.003 0.000 1.180 93 H CB 0.410 30.164 29.762 -0.013 0.000 1.408 93 H HN 0.444 nan 8.280 nan 0.000 0.563 94 G N 0.914 109.724 108.800 0.016 0.000 2.256 94 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.272 94 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.272 94 G C -0.079 174.316 174.900 -0.842 0.000 1.076 94 G CA 0.513 45.363 45.100 -0.417 0.000 0.882 94 G HN 0.527 nan 8.290 nan 0.000 0.497 95 L N -2.826 118.202 121.223 -0.324 0.000 2.465 95 L HA 0.895 5.235 4.340 -0.001 0.000 0.257 95 L C -0.753 176.271 176.870 0.257 0.000 0.988 95 L CA -1.584 53.218 54.840 -0.064 0.000 0.827 95 L CB 2.167 44.248 42.059 0.038 0.000 1.397 95 L HN 0.057 nan 8.230 nan 0.000 0.410 96 L N 3.102 124.493 121.223 0.279 0.000 2.272 96 L HA 0.536 4.876 4.340 -0.001 0.000 0.289 96 L C -0.362 176.478 176.870 -0.050 0.000 1.032 96 L CA -0.480 54.423 54.840 0.106 0.000 0.810 96 L CB 1.394 43.505 42.059 0.086 0.000 1.205 96 L HN 0.847 nan 8.230 nan 0.000 0.422 97 R N 4.291 124.700 120.500 -0.152 0.000 2.221 97 R HA 0.521 4.860 4.340 -0.001 0.000 0.327 97 R C -1.526 174.623 176.300 -0.253 0.000 1.033 97 R CA -0.464 55.543 56.100 -0.155 0.000 0.887 97 R CB 1.332 31.587 30.300 -0.075 0.000 1.057 97 R HN 0.495 nan 8.270 nan 0.000 0.455 98 V N 5.758 125.463 119.914 -0.348 0.000 2.448 98 V HA 0.498 4.618 4.120 -0.001 0.000 0.295 98 V C -0.111 175.674 176.094 -0.516 0.000 1.025 98 V CA -0.701 61.262 62.300 -0.562 0.000 0.859 98 V CB 1.743 32.930 31.823 -1.060 0.000 0.988 98 V HN 0.773 nan 8.190 nan 0.000 0.431 99 R N 4.560 124.804 120.500 -0.427 0.000 2.621 99 R HA 0.670 5.009 4.340 -0.001 0.000 0.292 99 R C -1.111 175.020 176.300 -0.281 0.000 0.969 99 R CA -0.666 55.254 56.100 -0.300 0.000 0.887 99 R CB 2.369 32.563 30.300 -0.177 0.000 1.180 99 R HN 0.601 nan 8.270 nan 0.000 0.450 100 M N 3.301 122.770 119.600 -0.220 0.000 2.043 100 M HA 0.257 4.736 4.480 -0.001 0.000 0.322 100 M C -0.699 175.556 176.300 -0.075 0.000 0.962 100 M CA -0.770 54.449 55.300 -0.136 0.000 0.927 100 M CB 2.014 34.543 32.600 -0.118 0.000 1.466 100 M HN 0.236 nan 8.290 nan 0.000 0.412 101 V N 3.939 123.819 119.914 -0.056 0.000 2.686 101 V HA 0.115 4.235 4.120 -0.001 0.000 0.295 101 V C 0.694 176.778 176.094 -0.016 0.000 1.055 101 V CA 0.109 62.388 62.300 -0.035 0.000 1.050 101 V CB 1.193 32.996 31.823 -0.033 0.000 0.984 101 V HN 1.022 nan 8.190 nan 0.000 0.482 102 N N 3.654 122.346 118.700 -0.013 0.000 2.642 102 N HA -0.209 4.531 4.740 -0.001 0.000 0.269 102 N C -0.570 174.942 175.510 0.004 0.000 1.073 102 N CA 0.428 53.475 53.050 -0.004 0.000 0.748 102 N CB -0.917 37.569 38.487 -0.002 0.000 0.894 102 N HN 0.579 nan 8.380 nan 0.000 0.548 103 L N 0.732 121.957 121.223 0.004 0.000 2.514 103 L HA 0.019 4.358 4.340 -0.001 0.000 0.280 103 L C 1.177 178.060 176.870 0.021 0.000 1.223 103 L CA 0.640 55.490 54.840 0.016 0.000 0.864 103 L CB 0.307 42.375 42.059 0.014 0.000 1.118 103 L HN 0.462 nan 8.230 nan 0.000 0.494 104 Q N 0.754 120.575 119.800 0.036 0.000 2.387 104 Q HA 0.249 4.589 4.340 -0.001 0.000 0.273 104 Q C 0.762 176.788 176.000 0.044 0.000 1.089 104 Q CA -0.734 55.090 55.803 0.034 0.000 0.824 104 Q CB 2.420 31.180 28.738 0.036 0.000 1.367 104 Q HN 0.394 nan 8.270 nan 0.000 0.443 105 V N 1.489 121.423 119.914 0.034 0.000 2.370 105 V HA -0.297 3.823 4.120 -0.001 0.000 0.252 105 V C 1.175 177.298 176.094 0.050 0.000 1.068 105 V CA 2.089 64.411 62.300 0.037 0.000 1.061 105 V CB -0.267 31.571 31.823 0.025 0.000 0.656 105 V HN 0.744 nan 8.190 nan 0.000 0.455 106 E N -0.373 119.857 120.200 0.050 0.000 2.478 106 E HA -0.110 4.239 4.350 -0.001 0.000 0.198 106 E C 1.681 178.334 176.600 0.090 0.000 1.046 106 E CA 0.414 56.848 56.400 0.056 0.000 0.870 106 E CB -0.269 29.458 29.700 0.044 0.000 0.818 106 E HN 0.573 nan 8.360 nan 0.000 0.527 107 D N -0.047 120.422 120.400 0.115 0.000 2.312 107 D HA -0.005 4.634 4.640 -0.001 0.000 0.211 107 D C 0.061 176.523 176.300 0.270 0.000 0.964 107 D CA 0.348 54.464 54.000 0.194 0.000 0.877 107 D CB -0.004 40.889 40.800 0.155 0.000 0.924 107 D HN -0.015 nan 8.370 nan 0.000 0.515 108 S N 0.026 115.831 115.700 0.175 0.000 2.558 108 S HA 0.403 4.873 4.470 -0.001 0.000 0.291 108 S C 0.747 175.433 174.600 0.143 0.000 1.306 108 S CA 0.327 58.630 58.200 0.172 0.000 1.056 108 S CB 1.216 64.472 63.200 0.094 0.000 0.836 108 S HN 0.425 nan 8.310 nan 0.000 0.504 109 G N 0.969 109.853 108.800 0.140 0.000 2.324 109 G HA2 0.293 4.253 3.960 -0.001 0.000 0.293 109 G HA3 0.293 4.253 3.960 -0.001 0.000 0.293 109 G C -1.931 172.901 174.900 -0.114 0.000 1.297 109 G CA -1.042 44.008 45.100 -0.084 0.000 0.853 109 G HN 0.626 nan 8.290 nan 0.000 0.535 110 L N 0.889 121.941 121.223 -0.285 0.000 2.264 110 L HA 0.659 4.999 4.340 -0.001 0.000 0.289 110 L C -0.877 175.743 176.870 -0.416 0.000 1.044 110 L CA -0.719 54.003 54.840 -0.197 0.000 0.807 110 L CB 0.726 42.697 42.059 -0.147 0.000 1.192 110 L HN 0.612 nan 8.230 nan 0.000 0.425 111 Y N 2.625 122.811 120.300 -0.190 0.000 2.598 111 Y HA 0.550 5.100 4.550 -0.001 0.000 0.340 111 Y C -0.180 175.459 175.900 -0.435 0.000 1.038 111 Y CA -0.610 57.213 58.100 -0.463 0.000 1.100 111 Y CB 1.999 40.068 38.460 -0.653 0.000 1.281 111 Y HN 0.504 nan 8.280 nan 0.000 0.488 112 Q N -0.157 119.358 119.800 -0.475 0.000 2.479 112 Q HA 0.580 4.920 4.340 -0.001 0.000 0.276 112 Q C -2.008 173.871 176.000 -0.201 0.000 0.989 112 Q CA -0.824 54.846 55.803 -0.221 0.000 0.864 112 Q CB 1.368 30.056 28.738 -0.083 0.000 1.444 112 Q HN 0.685 nan 8.270 nan 0.000 0.388 113 c N 1.310 119.898 118.600 -0.020 0.000 2.382 113 c HA 0.884 5.454 4.570 -0.001 0.000 0.363 113 c C -0.270 173.820 174.090 0.001 0.000 1.213 113 c CA -0.107 56.189 56.329 -0.055 0.000 2.363 113 c CB 1.109 43.263 42.510 -0.593 0.000 2.397 113 c HN 0.608 nan 8.230 nan 0.000 0.573 114 V N 2.787 122.736 119.914 0.059 0.000 2.851 114 V HA 0.440 4.559 4.120 -0.001 0.000 0.307 114 V C -0.781 175.390 176.094 0.129 0.000 1.129 114 V CA -0.246 62.127 62.300 0.122 0.000 0.932 114 V CB 1.885 33.706 31.823 -0.004 0.000 1.024 114 V HN 0.676 nan 8.190 nan 0.000 0.426 115 I N 4.103 124.711 120.570 0.063 0.000 2.339 115 I HA 0.411 4.581 4.170 -0.001 0.000 0.290 115 I C -0.760 175.327 176.117 -0.051 0.000 0.994 115 I CA -0.568 60.712 61.300 -0.033 0.000 1.191 115 I CB 1.205 38.984 38.000 -0.368 0.000 1.343 115 I HN 0.544 nan 8.210 nan 0.000 0.458 116 Y N 5.931 126.160 120.300 -0.119 0.000 2.569 116 Y HA 0.134 4.683 4.550 -0.001 0.000 0.332 116 Y C 0.527 176.348 175.900 -0.131 0.000 1.120 116 Y CA -0.038 58.006 58.100 -0.093 0.000 1.416 116 Y CB 0.385 38.821 38.460 -0.040 0.000 1.210 116 Y HN 0.497 nan 8.280 nan 0.000 0.528 117 Q N 5.442 125.162 119.800 -0.134 0.000 2.413 117 Q HA 0.388 4.727 4.340 -0.001 0.000 0.276 117 Q C -2.499 173.480 176.000 -0.035 0.000 1.099 117 Q CA -2.480 53.205 55.803 -0.197 0.000 0.814 117 Q CB 2.091 30.443 28.738 -0.643 0.000 1.379 117 Q HN 0.417 nan 8.270 nan 0.000 0.436 118 P HA 0.036 nan 4.420 nan 0.000 0.271 118 P C -2.117 175.326 177.300 0.238 0.000 1.216 118 P CA -1.005 62.171 63.100 0.127 0.000 0.776 118 P CB 0.698 32.453 31.700 0.093 0.000 0.881 119 P HA -0.122 nan 4.420 nan 0.000 0.219 119 P C 1.023 178.374 177.300 0.085 0.000 1.146 119 P CA 1.571 64.752 63.100 0.134 0.000 0.808 119 P CB 0.247 31.987 31.700 0.066 0.000 0.779 120 K N -0.046 120.406 120.400 0.087 0.000 2.365 120 K HA -0.004 4.316 4.320 -0.001 0.000 0.197 120 K C 1.263 177.907 176.600 0.073 0.000 1.042 120 K CA 0.325 56.647 56.287 0.059 0.000 0.987 120 K CB 0.145 32.672 32.500 0.045 0.000 0.779 120 K HN 0.481 nan 8.250 nan 0.000 0.484 121 E N 1.135 121.410 120.200 0.125 0.000 2.232 121 E HA 0.304 4.654 4.350 -0.001 0.000 0.265 121 E C -2.725 173.995 176.600 0.201 0.000 1.001 121 E CA -2.585 53.895 56.400 0.133 0.000 0.870 121 E CB 0.792 30.567 29.700 0.124 0.000 1.175 121 E HN -0.261 nan 8.360 nan 0.000 0.407 122 P HA 0.042 nan 4.420 nan 0.000 0.269 122 P C -1.106 176.361 177.300 0.277 0.000 1.209 122 P CA 0.140 63.333 63.100 0.154 0.000 0.776 122 P CB 0.357 32.112 31.700 0.092 0.000 0.876 123 H N 1.751 120.829 119.070 0.013 0.000 2.489 123 H HA 0.308 4.864 4.556 -0.000 0.000 0.322 123 H C -0.238 175.068 175.328 -0.036 0.000 1.091 123 H CA -0.887 55.157 56.048 -0.008 0.000 1.291 123 H CB 1.093 30.835 29.762 -0.034 0.000 1.436 123 H HN 0.229 nan 8.280 nan 0.000 0.480 124 M N 4.203 123.791 119.600 -0.019 0.000 2.108 124 M HA 0.225 4.704 4.480 -0.001 0.000 0.354 124 M C -0.931 175.236 176.300 -0.222 0.000 1.229 124 M CA -0.225 55.004 55.300 -0.118 0.000 1.081 124 M CB 0.072 32.578 32.600 -0.158 0.000 1.606 124 M HN 0.380 nan 8.290 nan 0.000 0.467 125 L N 4.103 125.225 121.223 -0.168 0.000 2.329 125 L HA 0.557 4.896 4.340 -0.001 0.000 0.279 125 L C -0.666 176.099 176.870 -0.175 0.000 1.014 125 L CA -0.726 54.037 54.840 -0.129 0.000 0.814 125 L CB 1.280 43.326 42.059 -0.022 0.000 1.257 125 L HN 0.434 nan 8.230 nan 0.000 0.424 126 F N 0.639 120.587 119.950 -0.004 0.000 2.389 126 F HA 0.175 4.701 4.527 -0.001 0.000 0.337 126 F C 0.983 176.796 175.800 0.021 0.000 1.112 126 F CA -0.137 57.876 58.000 0.023 0.000 1.192 126 F CB 0.565 39.592 39.000 0.044 0.000 1.185 126 F HN 0.421 nan 8.300 nan 0.000 0.552 127 D N 1.943 122.482 120.400 0.232 0.000 2.339 127 D HA 0.189 4.829 4.640 -0.001 0.000 0.245 127 D C 0.170 176.555 176.300 0.141 0.000 1.115 127 D CA -0.055 54.028 54.000 0.137 0.000 0.917 127 D CB 0.796 41.658 40.800 0.105 0.000 1.192 127 D HN 0.364 nan 8.370 nan 0.000 0.428 128 R N 0.783 121.336 120.500 0.088 0.000 2.528 128 R HA 0.545 4.884 4.340 -0.001 0.000 0.271 128 R C -0.044 176.307 176.300 0.085 0.000 1.056 128 R CA -0.552 55.590 56.100 0.069 0.000 1.117 128 R CB 1.048 31.364 30.300 0.025 0.000 1.085 128 R HN 0.338 nan 8.270 nan 0.000 0.530 129 I N 1.309 121.945 120.570 0.110 0.000 2.378 129 I HA 0.313 4.483 4.170 -0.001 0.000 0.291 129 I C 0.164 176.390 176.117 0.181 0.000 0.992 129 I CA -0.544 60.847 61.300 0.152 0.000 1.154 129 I CB 1.717 39.844 38.000 0.212 0.000 1.315 129 I HN 0.324 nan 8.210 nan 0.000 0.448 130 R N 6.762 127.361 120.500 0.165 0.000 2.280 130 R HA 0.402 4.742 4.340 -0.001 0.000 0.326 130 R C -0.874 175.554 176.300 0.213 0.000 1.080 130 R CA -0.553 55.638 56.100 0.152 0.000 1.002 130 R CB 0.645 31.004 30.300 0.100 0.000 1.136 130 R HN 0.581 nan 8.270 nan 0.000 0.509 131 L N 5.129 126.523 121.223 0.285 0.000 2.319 131 L HA 0.286 4.626 4.340 -0.001 0.000 0.280 131 L C -0.901 176.084 176.870 0.191 0.000 1.099 131 L CA -0.340 54.672 54.840 0.288 0.000 0.828 131 L CB 1.229 43.506 42.059 0.362 0.000 1.150 131 L HN 0.325 nan 8.230 nan 0.000 0.442 132 V N 6.200 126.191 119.914 0.128 0.000 2.357 132 V HA 0.248 4.368 4.120 -0.001 0.000 0.281 132 V C -0.054 176.063 176.094 0.038 0.000 1.015 132 V CA -0.632 61.712 62.300 0.074 0.000 0.827 132 V CB 1.626 33.480 31.823 0.051 0.000 1.018 132 V HN 0.452 nan 8.190 nan 0.000 0.432 133 V N 4.803 124.746 119.914 0.048 0.000 2.383 133 V HA 0.571 4.691 4.120 -0.001 0.000 0.275 133 V C 0.647 176.750 176.094 0.015 0.000 1.036 133 V CA -0.108 62.206 62.300 0.025 0.000 0.889 133 V CB 1.615 33.464 31.823 0.042 0.000 0.985 133 V HN 0.991 nan 8.190 nan 0.000 0.459 134 T N 3.032 117.585 114.554 -0.002 0.000 2.942 134 T HA 0.756 5.106 4.350 -0.001 0.000 0.289 134 T C -0.335 174.362 174.700 -0.004 0.000 1.044 134 T CA -0.833 61.265 62.100 -0.002 0.000 1.023 134 T CB 1.424 70.287 68.868 -0.008 0.000 1.123 134 T HN 0.279 nan 8.240 nan 0.000 0.512 135 L N 1.353 122.575 121.223 -0.002 0.000 2.453 135 L HA 0.376 4.716 4.340 -0.001 0.000 0.261 135 L C 1.264 178.131 176.870 -0.006 0.000 1.179 135 L CA -0.861 53.978 54.840 -0.002 0.000 0.813 135 L CB 0.371 42.431 42.059 0.000 0.000 1.110 135 L HN 0.697 nan 8.230 nan 0.000 0.466 136 E N 0.000 120.196 120.200 -0.007 0.000 2.725 136 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 136 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 136 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 136 E HN 0.000 nan 8.360 nan 0.000 0.440