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_B 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 0.000 176.294 176.300 -0.010 0.000 1.140 16 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 16 M CB 0.000 32.594 32.600 -0.011 0.000 1.302 17 E N 5.324 125.518 120.200 -0.010 0.000 2.272 17 E HA 0.794 5.144 4.350 -0.000 0.000 0.269 17 E C -1.885 174.709 176.600 -0.011 0.000 0.877 17 E CA -0.905 55.489 56.400 -0.010 0.000 0.755 17 E CB 2.310 32.005 29.700 -0.008 0.000 1.192 17 E HN 0.692 nan 8.360 nan 0.000 0.422 18 L N 1.716 122.931 121.223 -0.012 0.000 2.256 18 L HA 0.719 5.059 4.340 -0.000 0.000 0.261 18 L C -0.057 176.806 176.870 -0.012 0.000 1.022 18 L CA -1.363 53.469 54.840 -0.013 0.000 0.828 18 L CB 1.788 43.836 42.059 -0.017 0.000 1.374 18 L HN 0.529 nan 8.230 nan 0.000 0.436 19 R N -0.279 120.214 120.500 -0.012 0.000 2.854 19 R HA 0.662 5.002 4.340 -0.000 0.000 0.271 19 R C -0.755 175.538 176.300 -0.012 0.000 0.994 19 R CA -0.728 55.365 56.100 -0.011 0.000 0.945 19 R CB 1.763 32.058 30.300 -0.008 0.000 1.194 19 R HN 0.697 nan 8.270 nan 0.000 0.476 20 A N 1.257 124.071 122.820 -0.011 0.000 3.056 20 A HA 0.403 4.723 4.320 -0.000 0.000 0.274 20 A C 0.744 178.323 177.584 -0.009 0.000 1.661 20 A CA -0.015 52.015 52.037 -0.012 0.000 1.363 20 A CB -0.673 18.321 19.000 -0.011 0.000 1.139 20 A HN 0.797 nan 8.150 nan 0.000 0.598 21 A N 1.086 123.901 122.820 -0.009 0.000 2.275 21 A HA 0.343 4.663 4.320 -0.000 0.000 0.212 21 A C 1.275 178.856 177.584 -0.005 0.000 1.201 21 A CA 1.041 53.074 52.037 -0.006 0.000 0.843 21 A CB -0.195 18.802 19.000 -0.006 0.000 0.873 21 A HN 0.887 nan 8.150 nan 0.000 0.492 22 T N -1.826 112.724 114.554 -0.006 0.000 2.829 22 T HA 0.541 4.891 4.350 -0.000 0.000 0.280 22 T C -0.603 174.095 174.700 -0.002 0.000 0.999 22 T CA -0.749 61.349 62.100 -0.004 0.000 0.983 22 T CB 1.503 70.367 68.868 -0.006 0.000 0.968 22 T HN 0.153 nan 8.240 nan 0.000 0.446 23 K N 2.435 122.836 120.400 0.002 0.000 2.118 23 K HA 0.546 4.866 4.320 -0.000 0.000 0.267 23 K C -0.915 175.689 176.600 0.007 0.000 0.991 23 K CA -0.932 55.358 56.287 0.005 0.000 0.916 23 K CB 1.365 33.870 32.500 0.009 0.000 1.041 23 K HN 0.547 nan 8.250 nan 0.000 0.455 24 L N 3.052 124.280 121.223 0.008 0.000 2.518 24 L HA 0.198 4.537 4.340 -0.000 0.000 0.262 24 L C -0.442 176.439 176.870 0.018 0.000 0.982 24 L CA -0.435 54.413 54.840 0.013 0.000 0.873 24 L CB 1.857 43.919 42.059 0.005 0.000 1.198 24 L HN 0.789 nan 8.230 nan 0.000 0.427 25 T N -0.941 113.630 114.554 0.027 0.000 2.913 25 T HA 0.584 4.934 4.350 -0.000 0.000 0.287 25 T C 0.146 174.870 174.700 0.039 0.000 1.008 25 T CA -0.460 61.658 62.100 0.031 0.000 1.067 25 T CB 1.696 70.585 68.868 0.034 0.000 0.996 25 T HN 0.598 nan 8.240 nan 0.000 0.513 26 E N 1.389 121.613 120.200 0.040 0.000 2.063 26 E HA 0.259 4.609 4.350 -0.000 0.000 0.265 26 E C -0.062 176.579 176.600 0.068 0.000 0.919 26 E CA -0.835 55.596 56.400 0.052 0.000 0.756 26 E CB 0.329 nan 29.700 nan 0.000 1.120 26 E HN 0.673 nan 8.360 nan 0.000 0.414 27 E N 2.435 122.682 120.200 0.079 0.000 2.168 27 E HA -0.023 4.327 4.350 -0.000 0.000 0.254 27 E C -0.241 176.439 176.600 0.134 0.000 1.228 27 E CA 0.009 56.464 56.400 0.092 0.000 0.956 27 E CB 0.350 30.093 29.700 0.072 0.000 1.031 27 E HN 0.392 nan 8.360 nan 0.000 0.441 28 K N 4.217 124.691 120.400 0.123 0.000 2.361 28 K HA -0.070 4.250 4.320 -0.000 0.000 0.283 28 K C -1.019 175.704 176.600 0.205 0.000 1.078 28 K CA 0.100 56.468 56.287 0.135 0.000 1.041 28 K CB -0.141 32.410 32.500 0.087 0.000 0.932 28 K HN 0.341 nan 8.250 nan 0.000 0.462 29 Y N 3.209 123.540 120.300 0.052 0.000 2.331 29 Y HA 0.223 4.773 4.550 -0.000 0.000 0.334 29 Y C -0.512 175.412 175.900 0.039 0.000 0.960 29 Y CA -0.817 57.309 58.100 0.043 0.000 1.130 29 Y CB 1.203 39.692 38.460 0.049 0.000 1.164 29 Y HN 0.527 nan 8.280 nan 0.000 0.458 30 E N 6.366 126.374 120.200 -0.320 0.000 2.191 30 E HA 0.643 4.993 4.350 -0.000 0.000 0.278 30 E C -1.269 175.119 176.600 -0.354 0.000 0.972 30 E CA -0.707 55.551 56.400 -0.237 0.000 0.804 30 E CB 2.225 31.834 29.700 -0.150 0.000 1.110 30 E HN 0.571 nan 8.360 nan 0.000 0.394 31 L N 1.611 122.733 121.223 -0.169 0.000 2.469 31 L HA 0.455 4.795 4.340 -0.000 0.000 0.256 31 L C -0.609 176.226 176.870 -0.057 0.000 1.006 31 L CA -1.215 53.549 54.840 -0.126 0.000 0.832 31 L CB 2.079 44.101 42.059 -0.061 0.000 1.421 31 L HN 0.246 nan 8.230 nan 0.000 0.410 32 K N 1.540 121.913 120.400 -0.045 0.000 2.118 32 K HA 0.230 4.550 4.320 -0.000 0.000 0.267 32 K C -0.394 176.200 176.600 -0.009 0.000 0.991 32 K CA -0.475 55.797 56.287 -0.025 0.000 0.916 32 K CB 1.666 34.150 32.500 -0.026 0.000 1.041 32 K HN 0.605 nan 8.250 nan 0.000 0.455 33 E N 0.229 120.428 120.200 -0.001 0.000 2.502 33 E HA -0.012 4.338 4.350 -0.000 0.000 0.261 33 E C 0.589 177.191 176.600 0.003 0.000 0.974 33 E CA 1.131 57.535 56.400 0.006 0.000 0.936 33 E CB 0.070 29.775 29.700 0.008 0.000 0.926 33 E HN 0.746 nan 8.360 nan 0.000 0.459 34 G N 3.142 111.945 108.800 0.006 0.000 2.258 34 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.233 34 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.233 34 G C 0.320 175.220 174.900 -0.000 0.000 1.006 34 G CA 0.321 45.423 45.100 0.003 0.000 0.620 34 G HN 0.607 nan 8.290 nan 0.000 0.511 35 Q N 0.182 119.981 119.800 -0.001 0.000 2.414 35 Q HA 0.553 4.893 4.340 -0.000 0.000 0.206 35 Q C -0.390 175.609 176.000 -0.001 0.000 1.058 35 Q CA 0.568 56.370 55.803 -0.003 0.000 1.025 35 Q CB 0.545 29.280 28.738 -0.005 0.000 1.196 35 Q HN 0.205 nan 8.270 nan 0.000 0.586 36 T N 1.545 116.097 114.554 -0.003 0.000 2.809 36 T HA 0.275 4.625 4.350 -0.000 0.000 0.284 36 T C -0.720 173.975 174.700 -0.008 0.000 0.992 36 T CA -0.582 61.509 62.100 -0.014 0.000 0.957 36 T CB 0.576 69.430 68.868 -0.025 0.000 0.942 36 T HN 0.305 nan 8.240 nan 0.000 0.439 37 L N 3.749 124.960 121.223 -0.021 0.000 2.361 37 L HA 0.410 4.750 4.340 -0.000 0.000 0.278 37 L C -0.582 176.224 176.870 -0.107 0.000 1.113 37 L CA 0.145 54.974 54.840 -0.017 0.000 0.849 37 L CB 0.526 42.564 42.059 -0.035 0.000 1.155 37 L HN 0.690 nan 8.230 nan 0.000 0.452 38 D N 3.764 124.108 120.400 -0.093 0.000 2.440 38 D HA 0.479 5.119 4.640 -0.000 0.000 0.239 38 D C -1.036 175.149 176.300 -0.193 0.000 1.084 38 D CA -0.218 53.697 54.000 -0.142 0.000 0.843 38 D CB 1.642 42.388 40.800 -0.089 0.000 1.097 38 D HN 0.263 nan 8.370 nan 0.000 0.531 39 V N 4.112 123.868 119.914 -0.265 0.000 2.680 39 V HA 0.477 4.597 4.120 -0.000 0.000 0.309 39 V C -0.297 175.660 176.094 -0.229 0.000 1.052 39 V CA -0.934 61.202 62.300 -0.272 0.000 0.908 39 V CB 2.084 33.699 31.823 -0.346 0.000 1.001 39 V HN 0.394 nan 8.190 nan 0.000 0.431 40 K N 2.314 122.601 120.400 -0.189 0.000 2.339 40 K HA 0.497 4.817 4.320 -0.000 0.000 0.264 40 K C -1.320 175.165 176.600 -0.191 0.000 0.986 40 K CA -0.287 55.905 56.287 -0.158 0.000 0.866 40 K CB 1.717 34.135 32.500 -0.137 0.000 1.103 40 K HN 0.671 nan 8.250 nan 0.000 0.441 41 c N 2.425 120.884 118.600 -0.236 0.000 2.239 41 c HA 0.158 4.728 4.570 -0.000 0.000 0.323 41 c C 0.398 174.333 174.090 -0.258 0.000 1.205 41 c CA -0.891 55.145 56.329 -0.488 0.000 1.584 41 c CB -0.181 41.820 42.510 -0.847 0.000 2.201 41 c HN 0.648 nan 8.230 nan 0.000 0.475 42 D N 2.437 122.802 120.400 -0.057 0.000 2.470 42 D HA 0.054 4.694 4.640 -0.000 0.000 0.226 42 D C 0.811 177.343 176.300 0.386 0.000 1.196 42 D CA -0.128 53.929 54.000 0.094 0.000 0.979 42 D CB 0.255 41.100 40.800 0.075 0.000 1.059 42 D HN 0.744 nan 8.370 nan 0.000 0.515 43 Y N 1.593 122.158 120.300 0.441 0.000 2.475 43 Y HA 0.011 4.561 4.550 -0.000 0.000 0.289 43 Y C 2.077 178.160 175.900 0.305 0.000 1.121 43 Y CA 0.617 58.955 58.100 0.397 0.000 1.257 43 Y CB -0.460 38.211 38.460 0.352 0.000 1.026 43 Y HN 0.299 nan 8.280 nan 0.000 0.555 44 T N 0.285 114.781 114.554 -0.097 0.000 11.518 44 T HA -0.353 3.997 4.350 -0.000 0.000 0.419 44 T C 0.332 175.116 174.700 0.140 0.000 1.444 44 T CA 1.827 63.913 62.100 -0.023 0.000 2.411 44 T CB -1.857 67.040 68.868 0.047 0.000 2.890 44 T HN 0.430 nan 8.240 nan 0.000 0.966 45 L N 2.811 124.212 121.223 0.297 0.000 2.513 45 L HA 0.181 4.520 4.340 -0.000 0.000 0.272 45 L C 1.914 178.897 176.870 0.189 0.000 1.187 45 L CA 0.519 55.470 54.840 0.185 0.000 0.895 45 L CB 0.594 42.698 42.059 0.075 0.000 1.147 45 L HN 0.412 nan 8.230 nan 0.000 0.483 46 E N 4.434 124.678 120.200 0.074 0.000 2.219 46 E HA -0.268 4.082 4.350 -0.000 0.000 0.198 46 E C 1.764 178.339 176.600 -0.042 0.000 0.998 46 E CA 1.563 57.990 56.400 0.046 0.000 0.818 46 E CB 0.126 29.830 29.700 0.007 0.000 0.741 46 E HN 0.698 nan 8.360 nan 0.000 0.477 47 K N -0.443 119.857 120.400 -0.167 0.000 2.211 47 K HA -0.155 4.165 4.320 -0.000 0.000 0.204 47 K C 1.181 177.541 176.600 -0.400 0.000 1.047 47 K CA 1.305 57.382 56.287 -0.350 0.000 0.935 47 K CB -0.186 31.984 32.500 -0.550 0.000 0.728 47 K HN 0.090 nan 8.250 nan 0.000 0.452 48 F N -0.099 119.822 119.950 -0.048 0.000 2.721 48 F HA 0.343 4.870 4.527 -0.000 0.000 0.301 48 F C 2.058 177.592 175.800 -0.444 0.000 1.096 48 F CA -0.107 57.762 58.000 -0.218 0.000 1.308 48 F CB -0.115 38.744 39.000 -0.236 0.000 1.086 48 F HN 0.022 nan 8.300 nan 0.000 0.587 49 A N 0.434 123.171 122.820 -0.139 0.000 1.903 49 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 49 A C 2.318 179.578 177.584 -0.539 0.000 1.191 49 A CA 2.644 54.451 52.037 -0.385 0.000 0.638 49 A CB -1.115 17.695 19.000 -0.316 0.000 0.823 49 A HN 0.364 nan 8.150 nan 0.000 0.451 50 S N -1.026 114.521 115.700 -0.255 0.000 2.575 50 S HA 0.214 4.684 4.470 -0.000 0.000 0.215 50 S C 0.715 175.270 174.600 -0.075 0.000 0.966 50 S CA 0.335 58.469 58.200 -0.111 0.000 0.911 50 S CB -0.291 62.887 63.200 -0.037 0.000 0.780 50 S HN 0.313 nan 8.310 nan 0.000 0.514 51 S N 2.364 118.014 115.700 -0.082 0.000 2.568 51 S HA 0.130 4.600 4.470 -0.000 0.000 0.282 51 S C -0.006 174.552 174.600 -0.070 0.000 1.338 51 S CA -0.437 57.742 58.200 -0.035 0.000 1.045 51 S CB 0.568 63.794 63.200 0.044 0.000 0.873 51 S HN 0.660 nan 8.310 nan 0.000 0.516 52 Q N 1.397 121.139 119.800 -0.097 0.000 2.373 52 Q HA 0.231 4.571 4.340 -0.000 0.000 0.255 52 Q C -0.707 175.257 176.000 -0.061 0.000 0.980 52 Q CA 0.292 55.964 55.803 -0.219 0.000 0.882 52 Q CB 0.388 28.781 28.738 -0.576 0.000 1.249 52 Q HN 0.494 nan 8.270 nan 0.000 0.438 53 K N 0.884 121.280 120.400 -0.007 0.000 2.480 53 K HA 0.885 5.204 4.320 -0.000 0.000 0.258 53 K C -1.632 175.123 176.600 0.257 0.000 0.990 53 K CA -0.905 55.499 56.287 0.195 0.000 0.857 53 K CB 2.163 34.733 32.500 0.118 0.000 1.384 53 K HN 0.662 nan 8.250 nan 0.000 0.446 54 A N 0.713 123.731 122.820 0.329 0.000 2.599 54 A HA 0.537 4.857 4.320 -0.000 0.000 0.290 54 A C -2.302 175.494 177.584 0.354 0.000 1.101 54 A CA -0.736 51.492 52.037 0.319 0.000 0.674 54 A CB 1.297 20.518 19.000 0.369 0.000 1.277 54 A HN 0.756 nan 8.150 nan 0.000 0.419 55 W N 1.730 123.095 121.300 0.108 0.000 2.417 55 W HA 0.574 5.234 4.660 -0.000 0.000 0.315 55 W C -1.310 175.288 176.519 0.131 0.000 1.045 55 W CA -0.247 57.161 57.345 0.106 0.000 1.221 55 W CB 1.387 30.896 29.460 0.081 0.000 1.309 55 W HN 0.823 nan 8.180 nan 0.000 0.453 56 Q N 5.252 124.845 119.800 -0.345 0.000 2.413 56 Q HA 0.522 4.862 4.340 -0.000 0.000 0.276 56 Q C -1.018 174.674 176.000 -0.513 0.000 1.099 56 Q CA -1.030 54.586 55.803 -0.312 0.000 0.814 56 Q CB 3.763 32.395 28.738 -0.177 0.000 1.379 56 Q HN 0.602 nan 8.270 nan 0.000 0.436 57 I N 1.865 122.173 120.570 -0.436 0.000 2.412 57 I HA 0.364 4.534 4.170 -0.000 0.000 0.296 57 I C -1.069 174.804 176.117 -0.406 0.000 0.987 57 I CA -1.005 59.886 61.300 -0.682 0.000 1.180 57 I CB 0.753 38.324 38.000 -0.715 0.000 1.340 57 I HN 0.525 nan 8.210 nan 0.000 0.455 58 I N 7.232 127.575 120.570 -0.378 0.000 2.385 58 I HA 0.449 4.619 4.170 -0.000 0.000 0.294 58 I C 0.250 176.256 176.117 -0.185 0.000 0.988 58 I CA -0.512 60.651 61.300 -0.228 0.000 1.265 58 I CB 1.090 38.984 38.000 -0.176 0.000 1.388 58 I HN 0.577 nan 8.210 nan 0.000 0.480 59 R N 3.208 123.629 120.500 -0.132 0.000 2.856 59 R HA 0.310 4.650 4.340 -0.000 0.000 0.258 59 R C -0.608 175.646 176.300 -0.077 0.000 1.066 59 R CA -0.909 55.131 56.100 -0.100 0.000 1.045 59 R CB 0.747 30.997 30.300 -0.083 0.000 1.178 59 R HN 0.615 nan 8.270 nan 0.000 0.499 60 D N -0.600 119.764 120.400 -0.060 0.000 2.488 60 D HA 0.122 4.762 4.640 -0.000 0.000 0.238 60 D C 0.795 177.069 176.300 -0.043 0.000 1.138 60 D CA 0.603 54.575 54.000 -0.047 0.000 0.873 60 D CB 0.484 41.262 40.800 -0.037 0.000 1.183 60 D HN 0.661 nan 8.370 nan 0.000 0.458 61 G N 1.663 110.439 108.800 -0.040 0.000 2.131 61 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.223 61 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.223 61 G C 0.264 175.138 174.900 -0.042 0.000 0.990 61 G CA 0.106 45.184 45.100 -0.037 0.000 0.671 61 G HN 0.615 nan 8.290 nan 0.000 0.521 62 E N -1.879 118.292 120.200 -0.048 0.000 2.637 62 E HA -0.212 4.138 4.350 -0.000 0.000 0.265 62 E C 0.630 177.194 176.600 -0.060 0.000 1.073 62 E CA 1.566 57.933 56.400 -0.054 0.000 0.778 62 E CB -1.760 27.912 29.700 -0.046 0.000 1.362 62 E HN 0.795 nan 8.360 nan 0.000 0.413 63 M N 1.550 121.112 119.600 -0.063 0.000 2.080 63 M HA 0.234 4.714 4.480 -0.000 0.000 0.350 63 M C -2.118 174.134 176.300 -0.081 0.000 1.143 63 M CA -1.488 53.774 55.300 -0.063 0.000 1.064 63 M CB 1.246 33.816 32.600 -0.051 0.000 1.429 63 M HN -0.218 nan 8.290 nan 0.000 0.418 64 P HA 0.172 nan 4.420 nan 0.000 0.277 64 P C -1.317 175.930 177.300 -0.088 0.000 1.240 64 P CA -0.410 62.625 63.100 -0.109 0.000 0.798 64 P CB 1.144 32.778 31.700 -0.111 0.000 0.979 65 K N 1.659 121.996 120.400 -0.104 0.000 2.449 65 K HA 0.262 4.582 4.320 -0.000 0.000 0.257 65 K C -0.640 175.931 176.600 -0.048 0.000 0.989 65 K CA -0.343 55.905 56.287 -0.065 0.000 0.916 65 K CB 0.572 33.031 32.500 -0.070 0.000 1.136 65 K HN 0.303 nan 8.250 nan 0.000 0.439 66 T N 5.473 120.027 114.554 -0.001 0.000 2.784 66 T HA 0.091 4.440 4.350 -0.000 0.000 0.291 66 T C 1.396 176.142 174.700 0.077 0.000 0.942 66 T CA 0.124 62.253 62.100 0.049 0.000 1.161 66 T CB 0.280 69.204 68.868 0.093 0.000 0.885 66 T HN 0.543 nan 8.240 nan 0.000 0.534 67 L N 2.296 123.589 121.223 0.117 0.000 2.357 67 L HA 0.444 4.784 4.340 -0.000 0.000 0.211 67 L C 1.105 178.094 176.870 0.197 0.000 1.075 67 L CA 0.048 54.992 54.840 0.174 0.000 0.830 67 L CB 0.062 42.286 42.059 0.274 0.000 0.996 67 L HN 0.635 nan 8.230 nan 0.000 0.467 68 A N -0.281 122.676 122.820 0.228 0.000 2.555 68 A HA 0.564 4.884 4.320 -0.000 0.000 0.297 68 A C -1.060 176.636 177.584 0.187 0.000 1.060 68 A CA -0.796 51.353 52.037 0.187 0.000 0.710 68 A CB 0.812 19.922 19.000 0.184 0.000 1.282 68 A HN 0.202 nan 8.150 nan 0.000 0.399 69 C N 0.508 119.882 119.300 0.125 0.000 2.898 69 C HA 0.966 5.426 4.460 -0.000 0.000 0.304 69 C C 0.702 175.714 174.990 0.035 0.000 1.237 69 C CA 0.012 59.090 59.018 0.099 0.000 1.529 69 C CB 0.827 28.616 27.740 0.080 0.000 2.021 69 C HN 1.515 nan 8.230 nan 0.000 0.474 70 T N -0.488 114.069 114.554 0.006 0.000 2.771 70 T HA 0.446 4.796 4.350 -0.000 0.000 0.290 70 T C 0.020 174.689 174.700 -0.051 0.000 1.005 70 T CA -0.124 61.970 62.100 -0.010 0.000 0.944 70 T CB 0.334 69.199 68.868 -0.004 0.000 1.147 70 T HN 0.860 nan 8.240 nan 0.000 0.534 71 E N 0.274 120.455 120.200 -0.031 0.000 2.351 71 E HA 0.284 4.634 4.350 -0.000 0.000 0.255 71 E C -0.169 176.382 176.600 -0.082 0.000 1.188 71 E CA -0.615 55.759 56.400 -0.042 0.000 0.940 71 E CB 0.828 30.526 29.700 -0.003 0.000 1.094 71 E HN 0.518 nan 8.360 nan 0.000 0.474 72 R N 2.116 122.566 120.500 -0.083 0.000 2.468 72 R HA 0.271 4.611 4.340 -0.000 0.000 0.302 72 R C -2.254 174.015 176.300 -0.052 0.000 1.041 72 R CA -1.432 54.612 56.100 -0.093 0.000 0.899 72 R CB 0.923 31.144 30.300 -0.133 0.000 1.167 72 R HN 0.425 nan 8.270 nan 0.000 0.483 73 P HA 0.056 nan 4.420 nan 0.000 0.274 73 P C -0.720 176.562 177.300 -0.029 0.000 1.260 73 P CA -0.414 62.666 63.100 -0.034 0.000 0.793 73 P CB 1.003 32.693 31.700 -0.017 0.000 1.048 74 S N -0.278 115.420 115.700 -0.003 0.000 2.438 74 S HA 0.247 4.717 4.470 -0.000 0.000 0.293 74 S C -0.139 174.515 174.600 0.090 0.000 1.141 74 S CA -0.709 57.512 58.200 0.035 0.000 1.080 74 S CB -0.167 63.070 63.200 0.061 0.000 0.978 74 S HN 0.275 nan 8.310 nan 0.000 0.479 75 K N 3.574 123.904 120.400 -0.116 0.000 2.143 75 K HA 0.222 4.542 4.320 -0.000 0.000 0.272 75 K C 0.082 176.328 176.600 -0.591 0.000 1.001 75 K CA -0.656 55.402 56.287 -0.381 0.000 0.915 75 K CB 0.669 32.714 32.500 -0.758 0.000 1.047 75 K HN 0.720 nan 8.250 nan 0.000 0.458 76 N N 0.773 118.911 118.700 -0.937 0.000 2.395 76 N HA -0.127 4.613 4.740 -0.000 0.000 0.246 76 N C -0.405 174.902 175.510 -0.339 0.000 1.246 76 N CA 0.876 53.393 53.050 -0.887 0.000 0.879 76 N CB 0.378 38.418 38.487 -0.745 0.000 1.098 76 N HN 0.626 nan 8.380 nan 0.000 0.444 77 S N 0.843 116.407 115.700 -0.226 0.000 3.477 77 S HA -0.256 4.214 4.470 -0.000 0.000 0.371 77 S C -0.651 173.996 174.600 0.078 0.000 0.965 77 S CA 0.733 58.868 58.200 -0.108 0.000 1.239 77 S CB -2.219 60.975 63.200 -0.009 0.000 0.918 77 S HN 0.742 nan 8.310 nan 0.000 0.498 78 H N 1.001 119.970 119.070 -0.169 0.000 2.360 78 H HA 0.488 5.044 4.556 -0.000 0.000 0.233 78 H C -2.472 172.793 175.328 -0.105 0.000 1.473 78 H CA -1.955 54.026 56.048 -0.111 0.000 1.352 78 H CB 0.518 30.225 29.762 -0.092 0.000 1.493 78 H HN 0.343 nan 8.280 nan 0.000 0.533 79 P HA -0.097 nan 4.420 nan 0.000 0.261 79 P C -0.524 176.751 177.300 -0.041 0.000 1.165 79 P CA 0.364 63.426 63.100 -0.062 0.000 0.759 79 P CB 0.743 32.406 31.700 -0.061 0.000 0.772 80 V N 4.556 124.451 119.914 -0.031 0.000 2.448 80 V HA 0.374 4.493 4.120 -0.000 0.000 0.295 80 V C -0.003 176.084 176.094 -0.012 0.000 1.025 80 V CA -0.308 61.984 62.300 -0.013 0.000 0.859 80 V CB 1.531 33.358 31.823 0.006 0.000 0.988 80 V HN 0.475 nan 8.190 nan 0.000 0.431 81 Q N 2.933 122.728 119.800 -0.008 0.000 2.321 81 Q HA 0.750 5.090 4.340 -0.000 0.000 0.270 81 Q C -1.905 174.102 176.000 0.012 0.000 1.032 81 Q CA -0.432 55.369 55.803 -0.003 0.000 0.784 81 Q CB 2.606 31.337 28.738 -0.011 0.000 1.264 81 Q HN 0.602 nan 8.270 nan 0.000 0.448 82 V N 4.843 124.772 119.914 0.025 0.000 2.488 82 V HA 0.702 4.822 4.120 -0.000 0.000 0.293 82 V C 0.247 176.367 176.094 0.043 0.000 1.027 82 V CA 0.876 63.199 62.300 0.039 0.000 0.862 82 V CB 0.729 32.587 31.823 0.058 0.000 1.008 82 V HN 1.081 nan 8.190 nan 0.000 0.428 83 G N 7.280 116.100 108.800 0.034 0.000 2.583 83 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.292 83 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.292 83 G C 0.564 175.480 174.900 0.027 0.000 1.203 83 G CA 0.726 45.847 45.100 0.035 0.000 0.987 83 G HN 0.899 nan 8.290 nan 0.000 0.554 84 R N 0.020 120.540 120.500 0.033 0.000 2.334 84 R HA 0.357 4.697 4.340 -0.000 0.000 0.220 84 R C 0.539 176.841 176.300 0.004 0.000 0.917 84 R CA 0.020 56.131 56.100 0.017 0.000 1.073 84 R CB 0.017 30.331 30.300 0.023 0.000 1.056 84 R HN 0.429 nan 8.270 nan 0.000 0.506 85 I N 1.537 122.117 120.570 0.017 0.000 2.336 85 I HA 0.288 4.458 4.170 -0.000 0.000 0.292 85 I C -0.118 175.977 176.117 -0.037 0.000 0.991 85 I CA -0.507 60.785 61.300 -0.013 0.000 1.227 85 I CB 1.539 39.579 38.000 0.067 0.000 1.366 85 I HN -0.117 nan 8.210 nan 0.000 0.466 86 I N 7.314 127.830 120.570 -0.090 0.000 2.410 86 I HA 0.401 4.571 4.170 -0.000 0.000 0.286 86 I C -0.723 175.328 176.117 -0.111 0.000 1.009 86 I CA -0.506 60.748 61.300 -0.077 0.000 1.111 86 I CB 2.090 40.051 38.000 -0.065 0.000 1.262 86 I HN 0.424 nan 8.210 nan 0.000 0.443 87 L N 6.782 127.960 121.223 -0.075 0.000 2.329 87 L HA 0.584 4.924 4.340 -0.000 0.000 0.279 87 L C -0.898 175.927 176.870 -0.074 0.000 1.014 87 L CA -0.221 54.574 54.840 -0.074 0.000 0.814 87 L CB 1.763 43.812 42.059 -0.018 0.000 1.257 87 L HN 0.614 nan 8.230 nan 0.000 0.424 88 E N 2.748 122.888 120.200 -0.101 0.000 2.287 88 E HA 0.174 4.524 4.350 -0.000 0.000 0.274 88 E C -1.827 174.616 176.600 -0.261 0.000 0.896 88 E CA -0.690 55.569 56.400 -0.236 0.000 0.788 88 E CB 2.068 31.538 29.700 -0.384 0.000 1.244 88 E HN 0.397 nan 8.360 nan 0.000 0.408 89 D N 2.368 122.651 120.400 -0.195 0.000 2.359 89 D HA 0.134 4.774 4.640 -0.000 0.000 0.230 89 D C -1.241 175.041 176.300 -0.031 0.000 1.118 89 D CA -0.293 53.727 54.000 0.034 0.000 0.844 89 D CB 0.350 41.260 40.800 0.183 0.000 1.059 89 D HN 0.337 nan 8.370 nan 0.000 0.493 90 Y N 3.942 124.415 120.300 0.288 0.000 2.802 90 Y HA 0.144 4.694 4.550 -0.000 0.000 0.330 90 Y C 1.342 177.453 175.900 0.351 0.000 1.193 90 Y CA -0.615 57.649 58.100 0.274 0.000 1.427 90 Y CB 0.339 38.972 38.460 0.288 0.000 1.357 90 Y HN 0.483 nan 8.280 nan 0.000 0.501 91 H N 0.548 119.763 119.070 0.242 0.000 2.289 91 H HA -0.231 4.325 4.556 -0.000 0.000 0.294 91 H C 1.745 177.144 175.328 0.120 0.000 1.095 91 H CA 2.065 58.240 56.048 0.211 0.000 1.256 91 H CB -0.157 29.676 29.762 0.120 0.000 1.359 91 H HN 0.644 nan 8.280 nan 0.000 0.487 92 D N -0.179 120.324 120.400 0.172 0.000 2.357 92 D HA -0.180 4.460 4.640 -0.000 0.000 0.216 92 D C 0.844 176.991 176.300 -0.254 0.000 0.973 92 D CA 1.318 55.269 54.000 -0.081 0.000 0.912 92 D CB -0.499 40.178 40.800 -0.204 0.000 0.900 92 D HN 0.578 nan 8.370 nan 0.000 0.501 93 H N -1.418 117.713 119.070 0.103 0.000 2.986 93 H HA 0.370 4.926 4.556 -0.000 0.000 0.267 93 H C 1.352 176.627 175.328 -0.087 0.000 1.072 93 H CA 0.153 56.205 56.048 0.006 0.000 1.202 93 H CB 1.198 30.944 29.762 -0.026 0.000 1.535 93 H HN 0.212 nan 8.280 nan 0.000 0.522 94 G N 1.368 110.144 108.800 -0.041 0.000 2.249 94 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.273 94 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.273 94 G C -0.294 174.039 174.900 -0.945 0.000 1.036 94 G CA 0.461 45.259 45.100 -0.503 0.000 0.824 94 G HN 0.273 nan 8.290 nan 0.000 0.504 95 L N -0.496 120.478 121.223 -0.416 0.000 2.401 95 L HA 0.694 5.034 4.340 -0.000 0.000 0.266 95 L C -0.103 176.890 176.870 0.205 0.000 0.991 95 L CA -1.240 53.502 54.840 -0.164 0.000 0.818 95 L CB 2.145 44.189 42.059 -0.025 0.000 1.321 95 L HN 0.075 nan 8.230 nan 0.000 0.413 96 L N 3.991 125.345 121.223 0.217 0.000 2.298 96 L HA 0.526 4.865 4.340 -0.000 0.000 0.284 96 L C -0.647 176.271 176.870 0.080 0.000 1.013 96 L CA -0.279 54.703 54.840 0.238 0.000 0.824 96 L CB 1.527 43.733 42.059 0.245 0.000 1.221 96 L HN 0.769 nan 8.230 nan 0.000 0.418 97 R N 4.277 124.848 120.500 0.118 0.000 2.474 97 R HA 0.725 5.065 4.340 -0.000 0.000 0.295 97 R C -1.700 174.536 176.300 -0.105 0.000 0.980 97 R CA -0.477 55.643 56.100 0.033 0.000 0.934 97 R CB 1.760 32.194 30.300 0.223 0.000 1.101 97 R HN 0.537 nan 8.270 nan 0.000 0.469 98 V N 4.478 124.235 119.914 -0.262 0.000 2.709 98 V HA 0.562 4.681 4.120 -0.000 0.000 0.308 98 V C -0.443 175.380 176.094 -0.451 0.000 1.062 98 V CA -0.865 61.156 62.300 -0.466 0.000 0.901 98 V CB 2.070 33.327 31.823 -0.943 0.000 1.003 98 V HN 0.801 nan 8.190 nan 0.000 0.425 99 R N 3.671 123.941 120.500 -0.383 0.000 2.621 99 R HA 0.711 5.051 4.340 -0.000 0.000 0.284 99 R C -1.302 174.848 176.300 -0.251 0.000 0.998 99 R CA -0.688 55.247 56.100 -0.275 0.000 0.895 99 R CB 2.401 32.609 30.300 -0.153 0.000 1.195 99 R HN 0.643 nan 8.270 nan 0.000 0.450 100 M N 3.290 122.772 119.600 -0.197 0.000 2.046 100 M HA 0.279 4.759 4.480 -0.000 0.000 0.309 100 M C -0.738 175.524 176.300 -0.062 0.000 0.935 100 M CA -0.764 54.468 55.300 -0.113 0.000 0.915 100 M CB 2.041 34.581 32.600 -0.099 0.000 1.474 100 M HN 0.223 nan 8.290 nan 0.000 0.415 101 V N 3.162 123.051 119.914 -0.041 0.000 2.881 101 V HA 0.116 4.236 4.120 -0.000 0.000 0.303 101 V C 0.744 176.834 176.094 -0.007 0.000 1.070 101 V CA -0.082 62.203 62.300 -0.024 0.000 1.074 101 V CB 1.253 33.063 31.823 -0.021 0.000 1.012 101 V HN 1.025 nan 8.190 nan 0.000 0.482 102 N N 2.848 121.545 118.700 -0.004 0.000 2.652 102 N HA -0.214 4.526 4.740 -0.000 0.000 0.281 102 N C -0.533 174.984 175.510 0.011 0.000 1.084 102 N CA 0.344 53.396 53.050 0.003 0.000 0.775 102 N CB -0.864 37.626 38.487 0.005 0.000 0.923 102 N HN 0.580 nan 8.380 nan 0.000 0.558 103 L N 0.688 121.918 121.223 0.012 0.000 2.483 103 L HA 0.064 4.403 4.340 -0.000 0.000 0.275 103 L C 1.149 178.036 176.870 0.029 0.000 1.220 103 L CA 0.587 55.441 54.840 0.024 0.000 0.833 103 L CB 0.397 42.470 42.059 0.024 0.000 1.102 103 L HN 0.530 nan 8.230 nan 0.000 0.490 104 Q N 0.326 120.151 119.800 0.042 0.000 2.484 104 Q HA 0.266 4.606 4.340 -0.000 0.000 0.285 104 Q C 0.619 176.650 176.000 0.051 0.000 1.097 104 Q CA -0.858 54.970 55.803 0.041 0.000 0.802 104 Q CB 2.290 31.054 28.738 0.042 0.000 1.444 104 Q HN 0.355 nan 8.270 nan 0.000 0.429 105 V N 0.886 120.825 119.914 0.043 0.000 2.407 105 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 105 V C 1.305 177.434 176.094 0.060 0.000 1.055 105 V CA 1.922 64.249 62.300 0.046 0.000 1.049 105 V CB -0.300 31.542 31.823 0.033 0.000 0.662 105 V HN 0.697 nan 8.190 nan 0.000 0.455 106 E N 0.079 120.314 120.200 0.059 0.000 2.265 106 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 106 E C 1.746 178.407 176.600 0.102 0.000 0.996 106 E CA 0.774 57.213 56.400 0.066 0.000 0.832 106 E CB -0.411 29.322 29.700 0.055 0.000 0.756 106 E HN 0.576 nan 8.360 nan 0.000 0.491 107 D N 0.040 120.517 120.400 0.128 0.000 2.350 107 D HA -0.022 4.618 4.640 -0.000 0.000 0.216 107 D C 0.009 176.482 176.300 0.288 0.000 0.968 107 D CA 0.379 54.505 54.000 0.210 0.000 0.894 107 D CB -0.111 40.785 40.800 0.159 0.000 0.909 107 D HN -0.036 nan 8.370 nan 0.000 0.520 108 S N -0.041 115.774 115.700 0.191 0.000 2.560 108 S HA 0.468 4.937 4.470 -0.000 0.000 0.284 108 S C 0.757 175.469 174.600 0.187 0.000 1.327 108 S CA 0.186 58.504 58.200 0.196 0.000 1.055 108 S CB 1.422 64.689 63.200 0.111 0.000 0.868 108 S HN 0.415 nan 8.310 nan 0.000 0.506 109 G N 0.980 109.906 108.800 0.210 0.000 2.327 109 G HA2 0.289 4.249 3.960 -0.000 0.000 0.291 109 G HA3 0.289 4.249 3.960 -0.000 0.000 0.291 109 G C -1.975 172.913 174.900 -0.021 0.000 1.290 109 G CA -1.014 44.080 45.100 -0.011 0.000 0.857 109 G HN 0.619 nan 8.290 nan 0.000 0.520 110 L N 0.985 122.073 121.223 -0.226 0.000 2.257 110 L HA 0.649 4.989 4.340 -0.000 0.000 0.290 110 L C -0.929 175.725 176.870 -0.361 0.000 1.044 110 L CA -0.713 54.039 54.840 -0.147 0.000 0.810 110 L CB 0.670 42.654 42.059 -0.125 0.000 1.193 110 L HN 0.610 nan 8.230 nan 0.000 0.425 111 Y N 2.693 122.883 120.300 -0.182 0.000 2.598 111 Y HA 0.546 5.096 4.550 -0.000 0.000 0.340 111 Y C -0.236 175.421 175.900 -0.405 0.000 1.038 111 Y CA -0.668 57.160 58.100 -0.454 0.000 1.100 111 Y CB 2.043 40.118 38.460 -0.641 0.000 1.281 111 Y HN 0.494 nan 8.280 nan 0.000 0.488 112 Q N -0.116 119.430 119.800 -0.423 0.000 2.479 112 Q HA 0.579 4.919 4.340 -0.000 0.000 0.276 112 Q C -1.976 173.994 176.000 -0.049 0.000 0.989 112 Q CA -0.842 54.880 55.803 -0.135 0.000 0.864 112 Q CB 1.246 29.962 28.738 -0.038 0.000 1.444 112 Q HN 0.648 nan 8.270 nan 0.000 0.388 113 c N 1.473 120.206 118.600 0.221 0.000 2.459 113 c HA 0.815 5.385 4.570 -0.000 0.000 0.374 113 c C -0.026 174.263 174.090 0.331 0.000 1.241 113 c CA -0.290 56.222 56.329 0.304 0.000 2.352 113 c CB 1.072 43.606 42.510 0.041 0.000 2.490 113 c HN 0.618 nan 8.230 nan 0.000 0.583 114 V N 4.307 124.387 119.914 0.277 0.000 2.888 114 V HA 0.613 4.733 4.120 -0.000 0.000 0.309 114 V C -1.017 175.173 176.094 0.160 0.000 1.114 114 V CA -0.426 61.976 62.300 0.169 0.000 0.940 114 V CB 1.816 33.638 31.823 -0.002 0.000 1.021 114 V HN 0.780 nan 8.190 nan 0.000 0.426 115 I N 6.544 127.123 120.570 0.015 0.000 2.362 115 I HA 0.389 4.559 4.170 -0.000 0.000 0.289 115 I C -0.941 175.131 176.117 -0.075 0.000 0.994 115 I CA -0.626 60.652 61.300 -0.036 0.000 1.158 115 I CB 1.570 39.363 38.000 -0.344 0.000 1.315 115 I HN 0.593 nan 8.210 nan 0.000 0.451 116 Y N 5.875 126.101 120.300 -0.122 0.000 2.650 116 Y HA 0.093 4.643 4.550 -0.000 0.000 0.342 116 Y C 0.487 176.295 175.900 -0.154 0.000 1.110 116 Y CA -0.035 57.999 58.100 -0.110 0.000 1.438 116 Y CB 0.182 38.615 38.460 -0.046 0.000 1.181 116 Y HN 0.522 nan 8.280 nan 0.000 0.526 117 Q N 5.558 125.228 119.800 -0.217 0.000 2.348 117 Q HA 0.404 4.744 4.340 -0.000 0.000 0.271 117 Q C -2.380 173.549 176.000 -0.117 0.000 1.067 117 Q CA -2.400 53.245 55.803 -0.263 0.000 0.839 117 Q CB 1.711 30.093 28.738 -0.594 0.000 1.354 117 Q HN 0.401 nan 8.270 nan 0.000 0.447 118 P HA 0.043 nan 4.420 nan 0.000 0.271 118 P C -2.151 175.294 177.300 0.242 0.000 1.218 118 P CA -1.090 62.082 63.100 0.120 0.000 0.780 118 P CB 0.728 32.476 31.700 0.081 0.000 0.901 119 P HA -0.172 nan 4.420 nan 0.000 0.216 119 P C 0.996 178.342 177.300 0.077 0.000 1.153 119 P CA 1.905 65.083 63.100 0.130 0.000 0.858 119 P CB 0.126 31.864 31.700 0.065 0.000 0.789 120 K N -0.833 119.610 120.400 0.073 0.000 2.296 120 K HA 0.028 4.348 4.320 -0.000 0.000 0.200 120 K C 0.817 177.455 176.600 0.063 0.000 1.048 120 K CA 0.417 56.732 56.287 0.047 0.000 0.966 120 K CB 0.038 32.558 32.500 0.035 0.000 0.754 120 K HN 0.256 nan 8.250 nan 0.000 0.466 121 E N 1.644 121.910 120.200 0.111 0.000 2.301 121 E HA 0.180 4.530 4.350 -0.000 0.000 0.275 121 E C -2.467 174.239 176.600 0.177 0.000 1.030 121 E CA -2.604 53.870 56.400 0.123 0.000 0.852 121 E CB 0.487 30.261 29.700 0.124 0.000 1.060 121 E HN -0.072 nan 8.360 nan 0.000 0.401 122 P HA 0.021 nan 4.420 nan 0.000 0.267 122 P C -0.483 176.943 177.300 0.210 0.000 1.205 122 P CA 0.434 63.602 63.100 0.113 0.000 0.765 122 P CB 0.256 31.997 31.700 0.068 0.000 0.828 123 H N 2.124 121.191 119.070 -0.005 0.000 2.646 123 H HA 0.231 4.787 4.556 -0.000 0.000 0.325 123 H C 0.281 175.566 175.328 -0.071 0.000 1.075 123 H CA -0.560 55.468 56.048 -0.033 0.000 1.421 123 H CB 0.787 30.514 29.762 -0.058 0.000 1.461 123 H HN 0.356 nan 8.280 nan 0.000 0.525 124 M N 4.569 124.137 119.600 -0.054 0.000 2.216 124 M HA 0.307 4.787 4.480 -0.000 0.000 0.356 124 M C -1.358 174.770 176.300 -0.286 0.000 1.205 124 M CA -0.416 54.785 55.300 -0.165 0.000 1.122 124 M CB 0.480 32.943 32.600 -0.230 0.000 1.571 124 M HN 0.436 nan 8.290 nan 0.000 0.464 125 L N 4.620 125.701 121.223 -0.237 0.000 2.365 125 L HA 0.547 4.887 4.340 -0.000 0.000 0.273 125 L C -1.120 175.627 176.870 -0.204 0.000 1.000 125 L CA -0.790 53.925 54.840 -0.207 0.000 0.819 125 L CB 1.643 43.661 42.059 -0.067 0.000 1.284 125 L HN 0.559 nan 8.230 nan 0.000 0.418 126 F N 0.560 120.508 119.950 -0.004 0.000 2.382 126 F HA 0.193 4.720 4.527 -0.000 0.000 0.331 126 F C 1.118 176.933 175.800 0.024 0.000 1.121 126 F CA -0.241 57.772 58.000 0.022 0.000 1.183 126 F CB 0.460 39.489 39.000 0.048 0.000 1.207 126 F HN 0.424 nan 8.300 nan 0.000 0.555 127 D N 1.858 122.417 120.400 0.264 0.000 2.423 127 D HA 0.090 4.730 4.640 -0.000 0.000 0.238 127 D C 0.298 176.684 176.300 0.143 0.000 1.142 127 D CA 0.289 54.379 54.000 0.150 0.000 0.884 127 D CB 0.693 41.563 40.800 0.118 0.000 1.199 127 D HN 0.386 nan 8.370 nan 0.000 0.438 128 R N 0.844 121.401 120.500 0.096 0.000 2.553 128 R HA 0.644 4.984 4.340 -0.000 0.000 0.263 128 R C -0.020 176.335 176.300 0.092 0.000 1.066 128 R CA -0.774 55.375 56.100 0.082 0.000 1.135 128 R CB 1.356 31.681 30.300 0.042 0.000 1.148 128 R HN 0.425 nan 8.270 nan 0.000 0.558 129 I N 0.510 121.151 120.570 0.118 0.000 2.478 129 I HA 0.297 4.467 4.170 -0.000 0.000 0.287 129 I C -0.836 175.395 176.117 0.191 0.000 1.042 129 I CA -0.879 60.508 61.300 0.145 0.000 1.067 129 I CB 1.456 39.550 38.000 0.156 0.000 1.233 129 I HN 0.485 nan 8.210 nan 0.000 0.431 130 R N 8.089 128.690 120.500 0.169 0.000 2.296 130 R HA 0.392 4.732 4.340 -0.000 0.000 0.327 130 R C -1.112 175.319 176.300 0.218 0.000 1.137 130 R CA -0.500 55.701 56.100 0.167 0.000 1.020 130 R CB 0.514 30.879 30.300 0.107 0.000 1.110 130 R HN 0.700 nan 8.270 nan 0.000 0.499 131 L N 5.210 126.609 121.223 0.293 0.000 2.410 131 L HA 0.212 4.552 4.340 -0.000 0.000 0.273 131 L C -0.922 176.066 176.870 0.196 0.000 1.152 131 L CA -0.136 54.867 54.840 0.271 0.000 0.855 131 L CB 1.091 43.319 42.059 0.281 0.000 1.129 131 L HN 0.422 nan 8.230 nan 0.000 0.463 132 V N 6.102 126.099 119.914 0.138 0.000 2.419 132 V HA 0.252 4.372 4.120 -0.000 0.000 0.287 132 V C -0.193 175.931 176.094 0.050 0.000 1.017 132 V CA -0.600 61.750 62.300 0.084 0.000 0.844 132 V CB 1.793 33.649 31.823 0.055 0.000 1.011 132 V HN 0.446 nan 8.190 nan 0.000 0.429 133 V N 4.634 124.582 119.914 0.057 0.000 2.370 133 V HA 0.628 4.748 4.120 -0.000 0.000 0.279 133 V C 0.578 176.686 176.094 0.023 0.000 1.029 133 V CA -0.197 62.124 62.300 0.035 0.000 0.870 133 V CB 1.738 33.591 31.823 0.050 0.000 0.984 133 V HN 0.974 nan 8.190 nan 0.000 0.451 134 T N 2.783 117.341 114.554 0.006 0.000 2.940 134 T HA 0.723 5.073 4.350 -0.000 0.000 0.288 134 T C -0.270 174.431 174.700 0.002 0.000 1.045 134 T CA -0.840 61.263 62.100 0.004 0.000 1.018 134 T CB 1.350 70.215 68.868 -0.004 0.000 1.151 134 T HN 0.302 nan 8.240 nan 0.000 0.529 135 L N 1.969 123.194 121.223 0.003 0.000 2.439 135 L HA 0.265 4.605 4.340 -0.000 0.000 0.269 135 L C 1.302 178.171 176.870 -0.002 0.000 1.179 135 L CA -0.753 54.088 54.840 0.002 0.000 0.828 135 L CB 0.392 42.453 42.059 0.004 0.000 1.106 135 L HN 0.737 nan 8.230 nan 0.000 0.467 136 E N 0.000 120.199 120.200 -0.002 0.000 2.725 136 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 136 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 136 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 136 E HN 0.000 nan 8.360 nan 0.000 0.440