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 3by7_1_B DATA FIRST_RESID 2 DATA SEQUENCE KNIKIXRLVT GEDIIGNISE SQGLITIKKA FVIIPXQXXX XXPVQLVLSP DATA SEQUENCE WQPYTDDKEI VIDDSKVITI TSPKDDIIKS YESHTS 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.608 176.600 0.014 0.000 0.988 2 K CA 0.000 56.306 56.287 0.032 0.000 0.838 2 K CB 0.000 32.529 32.500 0.048 0.000 1.064 3 N N 4.018 122.720 118.700 0.005 0.000 3.091 3 N HA 0.226 4.966 4.740 -0.000 0.000 0.255 3 N C -0.580 174.901 175.510 -0.048 0.000 1.204 3 N CA -0.435 52.604 53.050 -0.018 0.000 0.990 3 N CB 0.263 38.742 38.487 -0.014 0.000 1.260 3 N HN 0.413 nan 8.380 nan 0.000 0.502 4 I N 2.428 122.954 120.570 -0.073 0.000 2.352 4 I HA 0.299 4.469 4.170 -0.000 0.000 0.290 4 I C 0.360 176.381 176.117 -0.160 0.000 1.036 4 I CA -0.170 61.029 61.300 -0.168 0.000 1.336 4 I CB 0.284 38.155 38.000 -0.216 0.000 1.407 4 I HN 0.167 nan 8.210 nan 0.000 0.497 5 K N 6.363 126.656 120.400 -0.178 0.000 2.480 5 K HA 0.671 4.991 4.320 -0.000 0.000 0.258 5 K C -0.502 176.000 176.600 -0.164 0.000 0.990 5 K CA -0.742 55.461 56.287 -0.140 0.000 0.857 5 K CB 2.907 35.346 32.500 -0.101 0.000 1.384 5 K HN 0.337 nan 8.250 nan 0.000 0.446 9 L N 3.137 124.300 121.223 -0.100 0.000 2.475 9 L HA 0.281 4.621 4.340 -0.000 0.000 0.253 9 L C 1.619 178.475 176.870 -0.022 0.000 1.198 9 L CA -0.435 54.367 54.840 -0.062 0.000 0.814 9 L CB 0.981 43.006 42.059 -0.058 0.000 1.134 9 L HN 0.463 nan 8.230 nan 0.000 0.478 10 V N 0.355 120.269 119.914 -0.000 0.000 2.809 10 V HA -0.179 3.941 4.120 -0.000 0.000 0.256 10 V C 2.217 178.321 176.094 0.017 0.000 1.080 10 V CA 2.122 64.426 62.300 0.008 0.000 1.102 10 V CB -0.278 31.554 31.823 0.015 0.000 0.705 10 V HN 1.062 nan 8.190 nan 0.000 0.475 11 T N -3.039 111.534 114.554 0.031 0.000 3.160 11 T HA 0.279 4.629 4.350 -0.000 0.000 0.257 11 T C 1.476 176.193 174.700 0.028 0.000 1.147 11 T CA 0.919 63.043 62.100 0.040 0.000 1.064 11 T CB 0.420 69.331 68.868 0.073 0.000 0.949 11 T HN 0.861 nan 8.240 nan 0.000 0.526 12 G N 1.530 110.336 108.800 0.010 0.000 2.279 12 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.223 12 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.223 12 G C -0.100 174.792 174.900 -0.012 0.000 1.015 12 G CA -0.134 44.966 45.100 0.001 0.000 0.621 12 G HN 0.747 nan 8.290 nan 0.000 0.506 13 E N 1.206 121.397 120.200 -0.015 0.000 2.374 13 E HA 0.530 4.880 4.350 -0.000 0.000 0.260 13 E C -1.095 175.446 176.600 -0.098 0.000 1.101 13 E CA -0.380 55.995 56.400 -0.040 0.000 0.907 13 E CB 0.933 30.622 29.700 -0.019 0.000 1.014 13 E HN 0.201 nan 8.360 nan 0.000 0.427 14 D N 1.374 121.710 120.400 -0.107 0.000 2.344 14 D HA 0.312 4.951 4.640 -0.000 0.000 0.239 14 D C -0.481 175.702 176.300 -0.195 0.000 1.064 14 D CA -0.396 53.523 54.000 -0.135 0.000 0.829 14 D CB 1.256 42.006 40.800 -0.083 0.000 1.129 14 D HN 0.227 nan 8.370 nan 0.000 0.506 15 I N 2.480 122.878 120.570 -0.287 0.000 2.562 15 I HA 0.476 4.646 4.170 -0.000 0.000 0.301 15 I C 0.198 176.177 176.117 -0.230 0.000 1.003 15 I CA -0.817 60.265 61.300 -0.364 0.000 1.127 15 I CB 2.055 39.637 38.000 -0.696 0.000 1.304 15 I HN 0.306 nan 8.210 nan 0.000 0.446 16 I N 3.399 123.883 120.570 -0.144 0.000 2.498 16 I HA 0.788 4.958 4.170 -0.000 0.000 0.290 16 I C -0.327 175.688 176.117 -0.170 0.000 1.032 16 I CA 0.116 61.307 61.300 -0.181 0.000 1.073 16 I CB 1.901 39.798 38.000 -0.172 0.000 1.251 16 I HN 0.694 nan 8.210 nan 0.000 0.426 17 G N 4.251 112.870 108.800 -0.302 0.000 2.441 17 G HA2 0.105 4.065 3.960 -0.000 0.000 0.294 17 G HA3 0.105 4.065 3.960 -0.000 0.000 0.294 17 G C -1.957 172.851 174.900 -0.153 0.000 1.393 17 G CA -0.900 44.105 45.100 -0.159 0.000 0.796 17 G HN 0.565 nan 8.290 nan 0.000 0.494 18 N N 0.423 119.130 118.700 0.012 0.000 2.402 18 N HA 0.380 5.120 4.740 -0.000 0.000 0.252 18 N C -0.214 175.305 175.510 0.016 0.000 1.118 18 N CA -0.298 52.766 53.050 0.023 0.000 0.945 18 N CB 0.239 38.784 38.487 0.097 0.000 1.147 18 N HN 0.299 nan 8.380 nan 0.000 0.495 19 I N 1.894 122.456 120.570 -0.013 0.000 2.377 19 I HA 0.306 4.476 4.170 -0.000 0.000 0.293 19 I C 0.139 176.255 176.117 -0.002 0.000 0.987 19 I CA -0.598 60.695 61.300 -0.012 0.000 1.185 19 I CB 1.011 38.988 38.000 -0.038 0.000 1.341 19 I HN 0.583 nan 8.210 nan 0.000 0.455 20 S N 5.406 121.110 115.700 0.007 0.000 2.557 20 S HA 0.534 5.004 4.470 -0.000 0.000 0.291 20 S C -0.774 173.830 174.600 0.007 0.000 1.116 20 S CA -0.727 57.477 58.200 0.007 0.000 0.992 20 S CB 1.719 64.927 63.200 0.013 0.000 1.028 20 S HN 0.546 nan 8.310 nan 0.000 0.484 21 E N 2.840 123.041 120.200 0.003 0.000 2.167 21 E HA 0.527 4.877 4.350 -0.000 0.000 0.247 21 E C -0.066 176.537 176.600 0.005 0.000 0.961 21 E CA -0.186 56.216 56.400 0.002 0.000 0.797 21 E CB 1.072 30.770 29.700 -0.003 0.000 1.182 21 E HN 0.810 nan 8.360 nan 0.000 0.437 22 S N 3.009 118.714 115.700 0.008 0.000 2.549 22 S HA 0.434 4.904 4.470 -0.000 0.000 0.297 22 S C 0.397 175.002 174.600 0.008 0.000 1.115 22 S CA -0.718 57.486 58.200 0.008 0.000 1.059 22 S CB 0.755 63.960 63.200 0.009 0.000 1.046 22 S HN 0.320 nan 8.310 nan 0.000 0.506 23 Q N -0.266 119.538 119.800 0.007 0.000 1.113 23 Q HA -0.185 4.155 4.340 -0.000 0.000 0.352 23 Q C 0.832 176.836 176.000 0.006 0.000 1.021 23 Q CA 1.464 57.271 55.803 0.006 0.000 0.584 23 Q CB -1.785 26.957 28.738 0.008 0.000 4.825 23 Q HN 1.588 nan 8.270 nan 0.000 0.491 24 G N 0.582 109.386 108.800 0.007 0.000 3.591 24 G HA2 0.495 4.455 3.960 -0.000 0.000 0.282 24 G HA3 0.495 4.455 3.960 -0.000 0.000 0.282 24 G C 0.023 174.929 174.900 0.010 0.000 1.238 24 G CA -0.113 44.991 45.100 0.007 0.000 0.993 24 G HN 0.122 nan 8.290 nan 0.000 0.542 25 L N 0.216 121.446 121.223 0.012 0.000 2.341 25 L HA 0.599 4.939 4.340 -0.000 0.000 0.267 25 L C -0.480 176.400 176.870 0.017 0.000 1.009 25 L CA -1.082 53.768 54.840 0.017 0.000 0.819 25 L CB 2.648 44.719 42.059 0.020 0.000 1.323 25 L HN -0.072 nan 8.230 nan 0.000 0.425 26 I N 0.929 121.512 120.570 0.022 0.000 2.378 26 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 26 I C -0.458 175.680 176.117 0.036 0.000 0.992 26 I CA -0.339 60.974 61.300 0.020 0.000 1.154 26 I CB 1.971 39.977 38.000 0.009 0.000 1.315 26 I HN 0.524 nan 8.210 nan 0.000 0.448 27 T N 7.163 121.737 114.554 0.033 0.000 2.767 27 T HA 0.601 4.951 4.350 -0.000 0.000 0.284 27 T C -0.101 174.629 174.700 0.051 0.000 0.973 27 T CA -0.309 61.818 62.100 0.045 0.000 0.996 27 T CB 0.878 69.768 68.868 0.037 0.000 0.927 27 T HN 0.292 nan 8.240 nan 0.000 0.456 28 I N 2.117 122.733 120.570 0.077 0.000 2.406 28 I HA 0.432 4.602 4.170 -0.000 0.000 0.290 28 I C 0.105 176.287 176.117 0.107 0.000 0.999 28 I CA -1.095 60.257 61.300 0.088 0.000 1.124 28 I CB 1.516 39.586 38.000 0.115 0.000 1.289 28 I HN 0.222 nan 8.210 nan 0.000 0.441 29 K N 3.492 123.957 120.400 0.107 0.000 2.164 29 K HA 0.443 4.763 4.320 -0.000 0.000 0.258 29 K C -0.358 176.359 176.600 0.195 0.000 0.951 29 K CA -1.187 55.175 56.287 0.126 0.000 0.844 29 K CB 1.593 34.157 32.500 0.106 0.000 1.099 29 K HN 0.674 nan 8.250 nan 0.000 0.435 30 K N -0.151 120.370 120.400 0.202 0.000 3.653 30 K HA -0.208 4.112 4.320 -0.000 0.000 0.275 30 K C -0.291 176.584 176.600 0.459 0.000 0.962 30 K CA 0.646 57.118 56.287 0.310 0.000 0.773 30 K CB -1.468 31.227 32.500 0.325 0.000 1.463 30 K HN 0.782 nan 8.250 nan 0.000 0.450 31 A N 1.744 124.720 122.820 0.259 0.000 2.289 31 A HA 0.683 5.003 4.320 -0.000 0.000 0.298 31 A C -0.465 177.177 177.584 0.096 0.000 1.208 31 A CA -0.232 51.958 52.037 0.255 0.000 0.845 31 A CB 0.261 19.441 19.000 0.299 0.000 1.125 31 A HN 0.285 nan 8.150 nan 0.000 0.517 32 F N 1.392 121.416 119.950 0.124 0.000 2.551 32 F HA 0.467 4.994 4.527 0.000 0.000 0.316 32 F C 0.136 175.929 175.800 -0.013 0.000 1.089 32 F CA -0.715 57.325 58.000 0.067 0.000 0.915 32 F CB 2.234 41.249 39.000 0.023 0.000 1.186 32 F HN 0.367 nan 8.300 nan 0.000 0.456 33 V N 3.868 123.863 119.914 0.135 0.000 2.583 33 V HA 0.260 4.380 4.120 -0.000 0.000 0.287 33 V C 0.214 176.355 176.094 0.079 0.000 1.051 33 V CA -0.607 61.720 62.300 0.044 0.000 1.010 33 V CB 1.028 32.899 31.823 0.079 0.000 0.988 33 V HN 0.504 nan 8.190 nan 0.000 0.478 34 I N 5.471 126.057 120.570 0.027 0.000 2.287 34 I HA 0.339 4.509 4.170 -0.000 0.000 0.290 34 I C -0.223 175.912 176.117 0.030 0.000 1.069 34 I CA 0.094 61.416 61.300 0.035 0.000 1.237 34 I CB 0.401 38.405 38.000 0.007 0.000 1.418 34 I HN 0.469 nan 8.210 nan 0.000 0.481 35 I N 9.260 129.858 120.570 0.048 0.000 2.304 35 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 35 I C -1.963 174.175 176.117 0.036 0.000 1.018 35 I CA -1.639 59.686 61.300 0.041 0.000 1.260 35 I CB 0.782 38.813 38.000 0.052 0.000 1.390 35 I HN 0.338 nan 8.210 nan 0.000 0.475 45 V N 2.653 122.569 119.914 0.004 0.000 2.485 45 V HA 0.199 4.319 4.120 -0.000 0.000 0.287 45 V C 0.331 176.429 176.094 0.008 0.000 1.022 45 V CA 0.239 62.542 62.300 0.005 0.000 1.067 45 V CB 0.162 31.987 31.823 0.003 0.000 0.967 45 V HN 0.431 nan 8.190 nan 0.000 0.479 46 Q N 5.291 125.098 119.800 0.011 0.000 2.292 46 Q HA 0.605 4.945 4.340 -0.000 0.000 0.270 46 Q C -1.357 174.655 176.000 0.020 0.000 1.024 46 Q CA -0.539 55.273 55.803 0.014 0.000 0.768 46 Q CB 2.923 31.670 28.738 0.014 0.000 1.250 46 Q HN 0.631 nan 8.270 nan 0.000 0.447 47 L N 1.946 123.184 121.223 0.025 0.000 2.362 47 L HA 0.713 5.053 4.340 -0.000 0.000 0.271 47 L C -0.481 176.418 176.870 0.049 0.000 1.002 47 L CA -1.179 53.681 54.840 0.033 0.000 0.818 47 L CB 2.080 44.156 42.059 0.029 0.000 1.298 47 L HN 0.261 nan 8.230 nan 0.000 0.420 48 V N 3.773 123.724 119.914 0.062 0.000 2.540 48 V HA 0.418 4.538 4.120 -0.000 0.000 0.302 48 V C -0.025 176.137 176.094 0.114 0.000 1.035 48 V CA -0.495 61.861 62.300 0.092 0.000 0.873 48 V CB 2.435 34.311 31.823 0.088 0.000 0.992 48 V HN 0.508 nan 8.190 nan 0.000 0.428 49 L N 3.947 125.259 121.223 0.149 0.000 2.265 49 L HA 0.608 4.948 4.340 -0.000 0.000 0.288 49 L C 0.246 177.255 176.870 0.230 0.000 1.058 49 L CA 0.210 55.135 54.840 0.142 0.000 0.809 49 L CB 1.529 43.554 42.059 -0.057 0.000 1.179 49 L HN 0.712 nan 8.230 nan 0.000 0.429 50 S N 4.701 120.574 115.700 0.289 0.000 2.542 50 S HA 0.631 5.101 4.470 -0.000 0.000 0.293 50 S C -2.667 171.965 174.600 0.054 0.000 1.089 50 S CA -1.579 56.765 58.200 0.240 0.000 0.961 50 S CB 2.203 65.478 63.200 0.125 0.000 1.062 50 S HN 0.223 nan 8.310 nan 0.000 0.483 51 P HA 0.041 nan 4.420 nan 0.000 0.262 51 P C -0.156 176.983 177.300 -0.268 0.000 1.182 51 P CA 0.028 62.710 63.100 -0.697 0.000 0.761 51 P CB 0.210 31.621 31.700 -0.481 0.000 0.795 52 W N 4.134 125.179 121.300 -0.424 0.000 2.407 52 W HA -0.060 4.600 4.660 0.000 0.000 0.305 52 W C 0.172 176.545 176.519 -0.243 0.000 1.196 52 W CA 1.424 58.623 57.345 -0.244 0.000 1.311 52 W CB -0.111 29.247 29.460 -0.171 0.000 1.135 52 W HN 0.272 nan 8.180 nan 0.000 0.514 53 Q N 1.186 120.746 119.800 -0.399 0.000 2.571 53 Q HA 0.168 4.508 4.340 -0.000 0.000 0.243 53 Q C -1.691 174.076 176.000 -0.389 0.000 1.055 53 Q CA -1.459 54.011 55.803 -0.555 0.000 0.815 53 Q CB 1.169 29.561 28.738 -0.577 0.000 1.151 53 Q HN 0.202 nan 8.270 nan 0.000 0.519 54 P HA -0.065 nan 4.420 nan 0.000 0.236 54 P C 0.264 177.493 177.300 -0.119 0.000 1.177 54 P CA 0.733 63.659 63.100 -0.290 0.000 0.773 54 P CB 0.242 31.762 31.700 -0.300 0.000 0.878 55 Y N -0.237 119.992 120.300 -0.118 0.000 2.462 55 Y HA 0.301 4.851 4.550 -0.000 0.000 0.293 55 Y C 1.200 177.045 175.900 -0.091 0.000 1.195 55 Y CA -0.443 57.601 58.100 -0.094 0.000 1.276 55 Y CB -0.704 37.698 38.460 -0.096 0.000 1.082 55 Y HN -0.083 nan 8.280 nan 0.000 0.514 56 T N -1.230 113.329 114.554 0.008 0.000 2.900 56 T HA 0.300 4.650 4.350 -0.000 0.000 0.303 56 T C -0.069 174.612 174.700 -0.032 0.000 1.142 56 T CA -0.551 61.537 62.100 -0.021 0.000 1.007 56 T CB 1.444 70.276 68.868 -0.060 0.000 1.156 56 T HN -0.106 nan 8.240 nan 0.000 0.490 57 D N 1.409 121.797 120.400 -0.019 0.000 2.349 57 D HA 0.166 4.806 4.640 -0.000 0.000 0.214 57 D C -0.194 176.098 176.300 -0.014 0.000 1.063 57 D CA 0.083 54.075 54.000 -0.014 0.000 0.847 57 D CB 0.229 41.027 40.800 -0.003 0.000 0.933 57 D HN 0.524 nan 8.370 nan 0.000 0.513 58 D N 0.426 120.813 120.400 -0.021 0.000 2.488 58 D HA 0.028 4.668 4.640 -0.000 0.000 0.238 58 D C 1.415 177.713 176.300 -0.002 0.000 1.138 58 D CA 0.322 54.315 54.000 -0.012 0.000 0.873 58 D CB 0.988 41.775 40.800 -0.021 0.000 1.183 58 D HN 0.105 nan 8.370 nan 0.000 0.458 59 K N 2.727 123.135 120.400 0.014 0.000 2.137 59 K HA -0.005 4.315 4.320 -0.000 0.000 0.202 59 K C 0.940 177.566 176.600 0.044 0.000 1.052 59 K CA 0.792 57.097 56.287 0.031 0.000 0.961 59 K CB -0.212 32.308 32.500 0.033 0.000 0.741 59 K HN 0.577 nan 8.250 nan 0.000 0.452 60 E N -0.647 119.575 120.200 0.036 0.000 2.195 60 E HA 0.604 4.954 4.350 -0.000 0.000 0.271 60 E C -1.109 175.516 176.600 0.042 0.000 0.923 60 E CA -0.726 55.702 56.400 0.047 0.000 0.790 60 E CB 2.073 31.797 29.700 0.040 0.000 1.155 60 E HN 0.327 nan 8.360 nan 0.000 0.402 61 I N 2.286 122.897 120.570 0.070 0.000 2.498 61 I HA 0.302 4.472 4.170 -0.000 0.000 0.290 61 I C -0.764 175.411 176.117 0.096 0.000 1.032 61 I CA -1.087 60.258 61.300 0.074 0.000 1.073 61 I CB 1.979 40.055 38.000 0.126 0.000 1.251 61 I HN 0.187 nan 8.210 nan 0.000 0.426 62 V N 6.792 126.748 119.914 0.069 0.000 2.435 62 V HA 0.526 4.646 4.120 -0.000 0.000 0.290 62 V C -0.069 176.075 176.094 0.084 0.000 1.030 62 V CA -0.525 61.815 62.300 0.067 0.000 0.881 62 V CB 1.625 33.472 31.823 0.040 0.000 0.983 62 V HN 0.550 nan 8.190 nan 0.000 0.445 63 I N 0.184 120.810 120.570 0.092 0.000 2.608 63 I HA 0.632 4.802 4.170 -0.000 0.000 0.295 63 I C -0.491 175.659 176.117 0.055 0.000 1.049 63 I CA -0.773 60.583 61.300 0.093 0.000 1.063 63 I CB 2.023 40.106 38.000 0.138 0.000 1.248 63 I HN 0.400 nan 8.210 nan 0.000 0.424 64 D N 4.098 124.525 120.400 0.046 0.000 2.414 64 D HA -0.032 4.608 4.640 -0.000 0.000 0.242 64 D C 0.630 176.944 176.300 0.024 0.000 1.129 64 D CA 0.110 54.128 54.000 0.030 0.000 0.885 64 D CB 1.489 42.304 40.800 0.025 0.000 1.198 64 D HN 0.804 nan 8.370 nan 0.000 0.437 65 D N 0.674 121.082 120.400 0.014 0.000 2.310 65 D HA -0.183 4.457 4.640 -0.000 0.000 0.212 65 D C 1.528 177.830 176.300 0.004 0.000 0.965 65 D CA 0.986 54.990 54.000 0.005 0.000 0.879 65 D CB -0.363 40.437 40.800 0.001 0.000 0.921 65 D HN 0.245 nan 8.370 nan 0.000 0.510 66 S N -0.125 115.580 115.700 0.008 0.000 2.469 66 S HA -0.116 4.354 4.470 -0.000 0.000 0.238 66 S C 1.489 176.095 174.600 0.010 0.000 0.998 66 S CA 0.309 58.514 58.200 0.007 0.000 0.957 66 S CB -0.267 62.939 63.200 0.009 0.000 0.764 66 S HN 0.104 nan 8.310 nan 0.000 0.514 67 K N 1.147 121.557 120.400 0.016 0.000 2.417 67 K HA 0.358 4.678 4.320 -0.000 0.000 0.196 67 K C -0.273 176.331 176.600 0.006 0.000 1.023 67 K CA 0.014 56.314 56.287 0.021 0.000 1.122 67 K CB 0.316 32.842 32.500 0.044 0.000 0.850 67 K HN 0.326 nan 8.250 nan 0.000 0.521 68 V N 1.709 121.619 119.914 -0.007 0.000 2.448 68 V HA 0.257 4.377 4.120 -0.000 0.000 0.295 68 V C 1.375 177.454 176.094 -0.025 0.000 1.025 68 V CA -0.503 61.781 62.300 -0.027 0.000 0.859 68 V CB 1.717 33.518 31.823 -0.037 0.000 0.988 68 V HN -0.045 nan 8.190 nan 0.000 0.431 69 I N 2.847 123.399 120.570 -0.030 0.000 2.339 69 I HA 0.044 4.214 4.170 -0.000 0.000 0.245 69 I C 0.988 177.087 176.117 -0.030 0.000 1.096 69 I CA 1.122 62.406 61.300 -0.025 0.000 1.408 69 I CB 0.190 38.176 38.000 -0.024 0.000 1.092 69 I HN 0.801 nan 8.210 nan 0.000 0.423 70 T N -0.904 113.626 114.554 -0.040 0.000 2.933 70 T HA 0.656 5.006 4.350 -0.000 0.000 0.305 70 T C -0.748 173.921 174.700 -0.052 0.000 1.092 70 T CA -0.589 61.487 62.100 -0.040 0.000 1.008 70 T CB 2.092 70.937 68.868 -0.037 0.000 1.102 70 T HN -0.058 nan 8.240 nan 0.000 0.469 71 I N 2.155 122.696 120.570 -0.048 0.000 2.406 71 I HA 0.612 4.782 4.170 -0.000 0.000 0.290 71 I C -0.065 176.021 176.117 -0.052 0.000 0.999 71 I CA -0.612 60.654 61.300 -0.057 0.000 1.124 71 I CB 2.064 40.033 38.000 -0.051 0.000 1.289 71 I HN 0.856 nan 8.210 nan 0.000 0.441 72 T N 3.696 118.214 114.554 -0.060 0.000 2.956 72 T HA 0.413 4.763 4.350 -0.000 0.000 0.312 72 T C -0.638 174.025 174.700 -0.060 0.000 1.151 72 T CA -0.587 61.482 62.100 -0.053 0.000 1.024 72 T CB 1.392 70.230 68.868 -0.050 0.000 1.140 72 T HN 0.594 nan 8.240 nan 0.000 0.473 73 S N 5.445 121.114 115.700 -0.051 0.000 2.489 73 S HA 0.636 5.106 4.470 -0.000 0.000 0.277 73 S C -2.271 172.298 174.600 -0.052 0.000 1.230 73 S CA -1.056 57.111 58.200 -0.054 0.000 1.053 73 S CB 0.495 63.670 63.200 -0.042 0.000 0.955 73 S HN 0.735 nan 8.310 nan 0.000 0.488 74 P HA 0.231 nan 4.420 nan 0.000 0.274 74 P C -0.505 176.775 177.300 -0.034 0.000 1.231 74 P CA -0.609 62.459 63.100 -0.053 0.000 0.790 74 P CB 0.567 32.224 31.700 -0.071 0.000 0.951 75 K N 1.050 121.434 120.400 -0.025 0.000 2.380 75 K HA -0.032 4.288 4.320 -0.000 0.000 0.267 75 K C 0.922 177.516 176.600 -0.010 0.000 0.990 75 K CA 0.016 56.293 56.287 -0.016 0.000 0.946 75 K CB 0.091 32.584 32.500 -0.011 0.000 0.937 75 K HN 0.355 nan 8.250 nan 0.000 0.491 76 D N 1.627 122.024 120.400 -0.006 0.000 2.116 76 D HA -0.174 4.466 4.640 -0.000 0.000 0.193 76 D C 1.067 177.371 176.300 0.005 0.000 0.998 76 D CA 1.456 55.455 54.000 -0.001 0.000 0.836 76 D CB 0.064 40.864 40.800 -0.001 0.000 0.951 76 D HN 0.469 nan 8.370 nan 0.000 0.449 77 D N -0.329 120.074 120.400 0.004 0.000 2.178 77 D HA -0.072 4.568 4.640 -0.000 0.000 0.202 77 D C 2.190 178.500 176.300 0.016 0.000 0.974 77 D CA 0.410 54.415 54.000 0.008 0.000 0.841 77 D CB -0.026 40.777 40.800 0.005 0.000 0.953 77 D HN 0.333 nan 8.370 nan 0.000 0.478 78 I N 1.000 121.578 120.570 0.014 0.000 2.353 78 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 78 I C 2.356 178.503 176.117 0.049 0.000 1.119 78 I CA 0.616 61.930 61.300 0.024 0.000 1.417 78 I CB -0.193 37.810 38.000 0.004 0.000 1.078 78 I HN -0.037 nan 8.210 nan 0.000 0.421 79 I N 0.600 121.190 120.570 0.034 0.000 2.252 79 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 79 I C 2.387 178.563 176.117 0.097 0.000 1.102 79 I CA 1.459 62.798 61.300 0.065 0.000 1.385 79 I CB -0.677 37.342 38.000 0.031 0.000 1.064 79 I HN 0.101 nan 8.210 nan 0.000 0.414 80 K N 1.022 121.453 120.400 0.051 0.000 2.026 80 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 80 K C 2.482 179.099 176.600 0.027 0.000 1.048 80 K CA 1.845 58.152 56.287 0.033 0.000 0.929 80 K CB -0.317 32.192 32.500 0.015 0.000 0.713 80 K HN 0.234 nan 8.250 nan 0.000 0.439 81 S N 0.203 115.924 115.700 0.034 0.000 2.368 81 S HA -0.222 4.248 4.470 -0.000 0.000 0.225 81 S C 1.977 176.592 174.600 0.025 0.000 1.030 81 S CA 1.132 59.345 58.200 0.022 0.000 0.999 81 S CB -0.399 62.825 63.200 0.039 0.000 0.844 81 S HN 0.418 nan 8.310 nan 0.000 0.459 82 Y N 1.863 122.131 120.300 -0.054 0.000 2.128 82 Y HA -0.115 4.435 4.550 -0.000 0.000 0.284 82 Y C 2.198 178.047 175.900 -0.086 0.000 1.154 82 Y CA 2.326 60.359 58.100 -0.111 0.000 1.149 82 Y CB -0.541 37.861 38.460 -0.097 0.000 0.976 82 Y HN 0.403 nan 8.280 nan 0.000 0.505 83 E N -0.593 119.604 120.200 -0.005 0.000 2.051 83 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 83 E C 2.257 178.779 176.600 -0.130 0.000 0.991 83 E CA 1.575 57.935 56.400 -0.066 0.000 0.799 83 E CB -0.215 29.506 29.700 0.036 0.000 0.748 83 E HN 0.373 nan 8.360 nan 0.000 0.449 84 S N -0.451 115.191 115.700 -0.096 0.000 2.453 84 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 84 S C 1.554 176.067 174.600 -0.147 0.000 1.005 84 S CA 0.631 58.768 58.200 -0.104 0.000 0.949 84 S CB -0.174 62.975 63.200 -0.084 0.000 0.774 84 S HN 0.341 nan 8.310 nan 0.000 0.510 85 H N 0.355 119.247 119.070 -0.296 0.000 2.535 85 H HA 0.130 4.685 4.556 -0.000 0.000 0.273 85 H C -0.191 174.891 175.328 -0.410 0.000 0.983 85 H CA 0.681 56.499 56.048 -0.383 0.000 1.238 85 H CB 0.415 29.819 29.762 -0.597 0.000 1.412 85 H HN 0.145 nan 8.280 nan 0.000 0.562 86 T N 0.594 114.974 114.554 -0.289 0.000 2.788 86 T HA 0.447 4.797 4.350 -0.000 0.000 0.296 86 T C -0.785 173.850 174.700 -0.107 0.000 1.009 86 T CA -0.550 61.411 62.100 -0.232 0.000 0.949 86 T CB 1.494 70.123 68.868 -0.400 0.000 0.946 86 T HN 0.090 nan 8.240 nan 0.000 0.453 87 S N 0.000 115.674 115.700 -0.043 0.000 2.498 87 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 87 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 87 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 87 S HN 0.000 nan 8.310 nan 0.000 0.517