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_C DATA FIRST_RESID 2 DATA SEQUENCE KNIKIXRLVT GEDIIGNISE SQGLITIKKA FVIIPXQAXX 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 0.000 176.614 176.600 0.023 0.000 0.988 2 K CA 0.000 56.309 56.287 0.037 0.000 0.838 2 K CB 0.000 32.531 32.500 0.052 0.000 1.064 3 N N 5.610 124.317 118.700 0.012 0.000 2.626 3 N HA 0.315 5.055 4.740 -0.000 0.000 0.242 3 N C -0.976 174.509 175.510 -0.043 0.000 1.005 3 N CA -0.629 52.413 53.050 -0.013 0.000 0.905 3 N CB 0.632 39.112 38.487 -0.012 0.000 1.128 3 N HN 0.409 nan 8.380 nan 0.000 0.512 4 I N 3.056 123.582 120.570 -0.073 0.000 2.325 4 I HA 0.394 4.564 4.170 -0.000 0.000 0.291 4 I C 0.246 176.265 176.117 -0.165 0.000 1.019 4 I CA -0.351 60.845 61.300 -0.172 0.000 1.302 4 I CB 0.529 38.375 38.000 -0.256 0.000 1.401 4 I HN 0.354 nan 8.210 nan 0.000 0.485 5 K N 6.183 126.475 120.400 -0.180 0.000 2.480 5 K HA 0.670 4.990 4.320 -0.000 0.000 0.258 5 K C -0.569 175.930 176.600 -0.168 0.000 0.990 5 K CA -0.744 55.457 56.287 -0.143 0.000 0.857 5 K CB 2.942 35.381 32.500 -0.101 0.000 1.384 5 K HN 0.346 nan 8.250 nan 0.000 0.446 9 L N 2.236 123.408 121.223 -0.085 0.000 2.468 9 L HA 0.347 4.687 4.340 -0.000 0.000 0.254 9 L C 1.907 178.769 176.870 -0.013 0.000 1.171 9 L CA -0.405 54.408 54.840 -0.045 0.000 0.809 9 L CB 0.863 42.906 42.059 -0.026 0.000 1.155 9 L HN 0.322 nan 8.230 nan 0.000 0.473 10 V N 0.391 120.310 119.914 0.008 0.000 2.809 10 V HA -0.168 3.952 4.120 -0.000 0.000 0.256 10 V C 2.150 178.256 176.094 0.020 0.000 1.080 10 V CA 2.043 64.350 62.300 0.012 0.000 1.102 10 V CB -0.261 31.573 31.823 0.017 0.000 0.705 10 V HN 1.061 nan 8.190 nan 0.000 0.475 11 T N -2.852 111.722 114.554 0.034 0.000 3.160 11 T HA 0.277 4.627 4.350 -0.000 0.000 0.257 11 T C 1.516 176.233 174.700 0.029 0.000 1.147 11 T CA 0.883 63.008 62.100 0.041 0.000 1.064 11 T CB 0.383 69.293 68.868 0.071 0.000 0.949 11 T HN 0.937 nan 8.240 nan 0.000 0.526 12 G N 1.035 109.843 108.800 0.013 0.000 2.254 12 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.225 12 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.225 12 G C -0.114 174.781 174.900 -0.009 0.000 1.003 12 G CA -0.199 44.902 45.100 0.003 0.000 0.622 12 G HN 0.619 nan 8.290 nan 0.000 0.507 13 E N 1.299 121.494 120.200 -0.008 0.000 2.392 13 E HA 0.474 4.824 4.350 -0.000 0.000 0.259 13 E C -0.770 175.778 176.600 -0.087 0.000 1.108 13 E CA -0.063 56.317 56.400 -0.032 0.000 0.916 13 E CB 0.743 30.435 29.700 -0.014 0.000 0.989 13 E HN 0.257 nan 8.360 nan 0.000 0.432 14 D N 1.546 121.885 120.400 -0.101 0.000 2.381 14 D HA 0.264 4.904 4.640 -0.000 0.000 0.235 14 D C -0.535 175.648 176.300 -0.195 0.000 1.068 14 D CA -0.371 53.550 54.000 -0.133 0.000 0.832 14 D CB 1.142 41.889 40.800 -0.088 0.000 1.101 14 D HN 0.137 nan 8.370 nan 0.000 0.515 15 I N 2.637 123.031 120.570 -0.293 0.000 2.460 15 I HA 0.458 4.628 4.170 -0.000 0.000 0.298 15 I C 0.284 176.251 176.117 -0.251 0.000 0.989 15 I CA -0.846 60.218 61.300 -0.394 0.000 1.173 15 I CB 1.929 39.456 38.000 -0.790 0.000 1.338 15 I HN 0.328 nan 8.210 nan 0.000 0.456 16 I N 4.028 124.505 120.570 -0.155 0.000 2.498 16 I HA 0.802 4.972 4.170 -0.000 0.000 0.290 16 I C -0.357 175.682 176.117 -0.130 0.000 1.032 16 I CA 0.097 61.293 61.300 -0.173 0.000 1.073 16 I CB 1.839 39.729 38.000 -0.184 0.000 1.251 16 I HN 0.676 nan 8.210 nan 0.000 0.426 17 G N 4.556 113.203 108.800 -0.256 0.000 2.441 17 G HA2 0.097 4.057 3.960 -0.000 0.000 0.294 17 G HA3 0.097 4.057 3.960 -0.000 0.000 0.294 17 G C -1.921 172.908 174.900 -0.118 0.000 1.393 17 G CA -0.829 44.210 45.100 -0.103 0.000 0.796 17 G HN 0.543 nan 8.290 nan 0.000 0.494 18 N N 0.580 119.305 118.700 0.042 0.000 2.401 18 N HA 0.335 5.075 4.740 -0.000 0.000 0.255 18 N C -0.297 175.227 175.510 0.024 0.000 1.110 18 N CA -0.313 52.760 53.050 0.039 0.000 0.949 18 N CB 0.262 38.815 38.487 0.110 0.000 1.110 18 N HN 0.303 nan 8.380 nan 0.000 0.490 19 I N 1.877 122.443 120.570 -0.007 0.000 2.377 19 I HA 0.270 4.440 4.170 -0.000 0.000 0.293 19 I C 0.191 176.308 176.117 0.001 0.000 0.987 19 I CA -0.555 60.740 61.300 -0.009 0.000 1.185 19 I CB 1.148 39.127 38.000 -0.037 0.000 1.341 19 I HN 0.543 nan 8.210 nan 0.000 0.455 20 S N 5.697 121.402 115.700 0.009 0.000 2.538 20 S HA 0.525 4.995 4.470 -0.000 0.000 0.288 20 S C -0.813 173.792 174.600 0.008 0.000 1.108 20 S CA -0.762 57.444 58.200 0.009 0.000 0.971 20 S CB 1.887 65.096 63.200 0.015 0.000 1.041 20 S HN 0.549 nan 8.310 nan 0.000 0.483 21 E N 2.382 122.584 120.200 0.004 0.000 2.103 21 E HA 0.376 4.726 4.350 -0.000 0.000 0.254 21 E C -0.887 175.716 176.600 0.006 0.000 0.940 21 E CA -0.413 55.989 56.400 0.004 0.000 0.771 21 E CB 1.405 31.104 29.700 -0.002 0.000 1.153 21 E HN 0.477 nan 8.360 nan 0.000 0.428 22 S N 2.475 118.180 115.700 0.009 0.000 2.537 22 S HA 0.261 4.731 4.470 -0.000 0.000 0.301 22 S C -0.002 174.603 174.600 0.009 0.000 1.092 22 S CA -0.205 58.000 58.200 0.009 0.000 1.048 22 S CB 1.147 64.353 63.200 0.010 0.000 1.053 22 S HN 0.622 nan 8.310 nan 0.000 0.501 23 Q N 1.887 121.691 119.800 0.007 0.000 1.520 23 Q HA -0.229 4.111 4.340 -0.000 0.000 0.380 23 Q C 0.695 176.699 176.000 0.007 0.000 0.930 23 Q CA 2.233 58.040 55.803 0.007 0.000 0.725 23 Q CB -1.563 27.180 28.738 0.008 0.000 4.230 23 Q HN 1.021 nan 8.270 nan 0.000 0.635 24 G N 0.231 109.036 108.800 0.008 0.000 3.702 24 G HA2 0.496 4.456 3.960 -0.000 0.000 0.288 24 G HA3 0.496 4.456 3.960 -0.000 0.000 0.288 24 G C -0.491 174.416 174.900 0.011 0.000 1.193 24 G CA 0.096 45.201 45.100 0.008 0.000 0.952 24 G HN 0.246 nan 8.290 nan 0.000 0.544 25 L N 0.220 121.451 121.223 0.013 0.000 2.354 25 L HA 0.600 4.940 4.340 -0.000 0.000 0.269 25 L C -0.551 176.330 176.870 0.019 0.000 1.005 25 L CA -1.089 53.762 54.840 0.019 0.000 0.819 25 L CB 2.634 44.706 42.059 0.021 0.000 1.311 25 L HN -0.082 nan 8.230 nan 0.000 0.423 26 I N 0.985 121.571 120.570 0.025 0.000 2.378 26 I HA 0.319 4.489 4.170 -0.000 0.000 0.291 26 I C -0.313 175.829 176.117 0.041 0.000 0.992 26 I CA -0.269 61.045 61.300 0.024 0.000 1.154 26 I CB 1.917 39.926 38.000 0.015 0.000 1.315 26 I HN 0.523 nan 8.210 nan 0.000 0.448 27 T N 7.144 121.720 114.554 0.037 0.000 2.767 27 T HA 0.589 4.939 4.350 -0.000 0.000 0.284 27 T C -0.062 174.672 174.700 0.056 0.000 0.973 27 T CA -0.295 61.835 62.100 0.050 0.000 0.996 27 T CB 0.827 69.718 68.868 0.039 0.000 0.927 27 T HN 0.281 nan 8.240 nan 0.000 0.456 28 I N 3.372 123.993 120.570 0.085 0.000 2.406 28 I HA 0.440 4.610 4.170 -0.000 0.000 0.290 28 I C 0.017 176.201 176.117 0.111 0.000 0.999 28 I CA -0.993 60.364 61.300 0.094 0.000 1.124 28 I CB 1.739 39.812 38.000 0.123 0.000 1.289 28 I HN 0.346 nan 8.210 nan 0.000 0.441 29 K N 3.891 124.355 120.400 0.108 0.000 2.207 29 K HA 0.577 4.897 4.320 -0.000 0.000 0.255 29 K C 0.065 176.774 176.600 0.181 0.000 0.941 29 K CA -0.794 55.565 56.287 0.121 0.000 0.825 29 K CB 1.606 34.168 32.500 0.103 0.000 1.119 29 K HN 0.604 nan 8.250 nan 0.000 0.430 30 K N 0.168 120.669 120.400 0.168 0.000 4.007 30 K HA -0.160 4.160 4.320 -0.000 0.000 0.279 30 K C -0.401 176.400 176.600 0.335 0.000 0.919 30 K CA 1.039 57.466 56.287 0.233 0.000 0.800 30 K CB -2.402 30.283 32.500 0.309 0.000 1.572 30 K HN 0.792 nan 8.250 nan 0.000 0.443 31 A N 1.061 123.963 122.820 0.137 0.000 2.301 31 A HA 0.876 5.196 4.320 -0.000 0.000 0.298 31 A C -0.273 177.282 177.584 -0.048 0.000 1.185 31 A CA -0.448 51.689 52.037 0.166 0.000 0.830 31 A CB 0.268 19.447 19.000 0.299 0.000 1.112 31 A HN 1.060 nan 8.150 nan 0.000 0.508 32 F N 1.387 121.420 119.950 0.139 0.000 2.551 32 F HA 0.459 4.986 4.527 -0.000 0.000 0.316 32 F C 0.121 175.907 175.800 -0.022 0.000 1.089 32 F CA -0.703 57.349 58.000 0.086 0.000 0.915 32 F CB 2.264 41.299 39.000 0.057 0.000 1.186 32 F HN 0.370 nan 8.300 nan 0.000 0.456 33 V N 3.813 123.822 119.914 0.159 0.000 2.583 33 V HA 0.242 4.362 4.120 -0.000 0.000 0.287 33 V C 0.238 176.366 176.094 0.058 0.000 1.051 33 V CA -0.583 61.745 62.300 0.047 0.000 1.010 33 V CB 0.948 32.825 31.823 0.090 0.000 0.988 33 V HN 0.511 nan 8.190 nan 0.000 0.478 34 I N 5.469 126.038 120.570 -0.000 0.000 2.281 34 I HA 0.329 4.499 4.170 -0.000 0.000 0.293 34 I C -0.144 175.973 176.117 -0.000 0.000 1.085 34 I CA 0.075 61.371 61.300 -0.006 0.000 1.257 34 I CB 0.362 38.344 38.000 -0.030 0.000 1.430 34 I HN 0.442 nan 8.210 nan 0.000 0.489 35 I N 9.013 129.592 120.570 0.015 0.000 2.304 35 I HA 0.311 4.481 4.170 -0.000 0.000 0.291 35 I C -1.955 174.169 176.117 0.012 0.000 1.018 35 I CA -1.625 59.686 61.300 0.018 0.000 1.260 35 I CB 1.195 39.214 38.000 0.032 0.000 1.390 35 I HN 0.293 nan 8.210 nan 0.000 0.475 45 V N 3.074 122.989 119.914 0.002 0.000 2.389 45 V HA 0.244 4.364 4.120 -0.000 0.000 0.264 45 V C 0.769 176.864 176.094 0.003 0.000 1.049 45 V CA 0.023 62.324 62.300 0.002 0.000 0.932 45 V CB 1.095 32.918 31.823 0.000 0.000 1.011 45 V HN 0.650 nan 8.190 nan 0.000 0.475 46 Q N 5.043 124.846 119.800 0.005 0.000 2.235 46 Q HA 0.601 4.941 4.340 -0.000 0.000 0.250 46 Q C -1.256 174.748 176.000 0.007 0.000 0.909 46 Q CA -0.690 55.117 55.803 0.007 0.000 0.910 46 Q CB 1.398 30.142 28.738 0.011 0.000 1.223 46 Q HN 0.695 nan 8.270 nan 0.000 0.432 47 L N 3.229 124.455 121.223 0.005 0.000 2.317 47 L HA 0.591 4.931 4.340 -0.000 0.000 0.281 47 L C -0.784 176.089 176.870 0.005 0.000 1.024 47 L CA -1.099 53.742 54.840 0.001 0.000 0.810 47 L CB 1.698 43.752 42.059 -0.009 0.000 1.240 47 L HN 0.401 nan 8.230 nan 0.000 0.427 48 V N 4.066 123.983 119.914 0.006 0.000 2.540 48 V HA 0.423 4.543 4.120 -0.000 0.000 0.302 48 V C 0.002 176.086 176.094 -0.015 0.000 1.035 48 V CA -0.538 61.769 62.300 0.012 0.000 0.873 48 V CB 2.095 33.942 31.823 0.040 0.000 0.992 48 V HN 0.519 nan 8.190 nan 0.000 0.428 49 L N 3.857 125.014 121.223 -0.109 0.000 2.275 49 L HA 0.700 5.040 4.340 -0.000 0.000 0.288 49 L C 0.260 177.145 176.870 0.024 0.000 1.046 49 L CA 0.101 54.842 54.840 -0.165 0.000 0.805 49 L CB 1.502 43.195 42.059 -0.610 0.000 1.193 49 L HN 0.737 nan 8.230 nan 0.000 0.426 50 S N 4.220 120.069 115.700 0.248 0.000 2.548 50 S HA 0.639 5.109 4.470 -0.000 0.000 0.286 50 S C -2.731 172.036 174.600 0.278 0.000 1.098 50 S CA -1.572 56.812 58.200 0.308 0.000 0.930 50 S CB 2.248 65.545 63.200 0.161 0.000 1.070 50 S HN 0.239 nan 8.310 nan 0.000 0.480 51 P HA 0.024 nan 4.420 nan 0.000 0.262 51 P C -0.092 177.157 177.300 -0.085 0.000 1.182 51 P CA 0.063 62.965 63.100 -0.330 0.000 0.761 51 P CB 0.169 31.734 31.700 -0.224 0.000 0.795 52 W N 4.541 125.664 121.300 -0.295 0.000 2.379 52 W HA -0.071 4.589 4.660 -0.000 0.000 0.307 52 W C 0.199 176.600 176.519 -0.197 0.000 1.200 52 W CA 1.406 58.643 57.345 -0.180 0.000 1.297 52 W CB -0.109 29.268 29.460 -0.139 0.000 1.140 52 W HN 0.301 nan 8.180 nan 0.000 0.507 53 Q N 1.234 120.842 119.800 -0.319 0.000 2.571 53 Q HA 0.158 4.498 4.340 -0.000 0.000 0.243 53 Q C -1.724 174.085 176.000 -0.318 0.000 1.055 53 Q CA -1.441 54.061 55.803 -0.501 0.000 0.815 53 Q CB 1.286 29.680 28.738 -0.572 0.000 1.151 53 Q HN 0.178 nan 8.270 nan 0.000 0.519 54 P HA -0.088 nan 4.420 nan 0.000 0.233 54 P C 0.286 177.599 177.300 0.023 0.000 1.167 54 P CA 0.828 63.835 63.100 -0.155 0.000 0.770 54 P CB 0.217 31.838 31.700 -0.132 0.000 0.837 55 Y N -0.291 119.951 120.300 -0.098 0.000 2.471 55 Y HA 0.301 4.851 4.550 -0.000 0.000 0.286 55 Y C 1.190 177.042 175.900 -0.081 0.000 1.188 55 Y CA -0.508 57.543 58.100 -0.081 0.000 1.286 55 Y CB -0.780 37.629 38.460 -0.085 0.000 1.072 55 Y HN -0.080 nan 8.280 nan 0.000 0.517 56 T N -1.047 113.525 114.554 0.031 0.000 2.900 56 T HA 0.283 4.633 4.350 -0.000 0.000 0.303 56 T C 0.005 174.691 174.700 -0.022 0.000 1.142 56 T CA -0.564 61.531 62.100 -0.009 0.000 1.007 56 T CB 1.482 70.319 68.868 -0.051 0.000 1.156 56 T HN -0.045 nan 8.240 nan 0.000 0.490 57 D N 1.474 121.865 120.400 -0.014 0.000 2.349 57 D HA 0.131 4.771 4.640 -0.000 0.000 0.214 57 D C -0.364 175.928 176.300 -0.013 0.000 1.063 57 D CA 0.054 54.047 54.000 -0.011 0.000 0.847 57 D CB 0.346 41.144 40.800 -0.003 0.000 0.933 57 D HN 0.536 nan 8.370 nan 0.000 0.513 58 D N 0.953 121.341 120.400 -0.021 0.000 2.488 58 D HA -0.017 4.623 4.640 -0.000 0.000 0.238 58 D C 1.362 177.658 176.300 -0.005 0.000 1.138 58 D CA 0.393 54.384 54.000 -0.014 0.000 0.873 58 D CB 1.217 42.003 40.800 -0.024 0.000 1.183 58 D HN -0.029 nan 8.370 nan 0.000 0.458 59 K N 1.072 121.478 120.400 0.009 0.000 2.211 59 K HA 0.031 4.351 4.320 -0.000 0.000 0.201 59 K C 0.236 176.858 176.600 0.037 0.000 1.052 59 K CA 0.566 56.867 56.287 0.024 0.000 0.973 59 K CB 0.347 32.863 32.500 0.027 0.000 0.766 59 K HN 0.470 nan 8.250 nan 0.000 0.466 60 E N 0.898 121.117 120.200 0.032 0.000 2.183 60 E HA 0.402 4.752 4.350 -0.000 0.000 0.271 60 E C -0.878 175.746 176.600 0.040 0.000 0.919 60 E CA -0.409 56.017 56.400 0.044 0.000 0.781 60 E CB 2.117 31.839 29.700 0.036 0.000 1.140 60 E HN 0.017 nan 8.360 nan 0.000 0.402 61 I N 2.214 122.826 120.570 0.070 0.000 2.498 61 I HA 0.303 4.473 4.170 -0.000 0.000 0.290 61 I C -0.778 175.398 176.117 0.098 0.000 1.032 61 I CA -1.103 60.238 61.300 0.070 0.000 1.073 61 I CB 2.039 40.097 38.000 0.098 0.000 1.251 61 I HN 0.177 nan 8.210 nan 0.000 0.426 62 V N 6.571 126.525 119.914 0.067 0.000 2.398 62 V HA 0.536 4.656 4.120 -0.000 0.000 0.286 62 V C -0.092 176.051 176.094 0.082 0.000 1.026 62 V CA -0.577 61.764 62.300 0.067 0.000 0.868 62 V CB 1.478 33.325 31.823 0.039 0.000 0.982 62 V HN 0.555 nan 8.190 nan 0.000 0.443 63 I N 0.046 120.673 120.570 0.095 0.000 2.545 63 I HA 0.621 4.791 4.170 -0.000 0.000 0.292 63 I C -0.459 175.693 176.117 0.060 0.000 1.040 63 I CA -0.688 60.672 61.300 0.099 0.000 1.068 63 I CB 2.053 40.143 38.000 0.150 0.000 1.251 63 I HN 0.456 nan 8.210 nan 0.000 0.424 64 D N 4.527 124.956 120.400 0.048 0.000 2.382 64 D HA -0.039 4.601 4.640 -0.000 0.000 0.245 64 D C 0.572 176.889 176.300 0.027 0.000 1.120 64 D CA 0.051 54.070 54.000 0.032 0.000 0.890 64 D CB 1.526 42.341 40.800 0.026 0.000 1.201 64 D HN 0.790 nan 8.370 nan 0.000 0.433 65 D N 0.789 121.199 120.400 0.017 0.000 2.350 65 D HA -0.180 4.460 4.640 -0.000 0.000 0.216 65 D C 1.578 177.882 176.300 0.006 0.000 0.968 65 D CA 0.826 54.831 54.000 0.008 0.000 0.894 65 D CB -0.365 40.436 40.800 0.002 0.000 0.909 65 D HN 0.262 nan 8.370 nan 0.000 0.520 66 S N 0.042 115.748 115.700 0.010 0.000 2.474 66 S HA -0.111 4.359 4.470 -0.000 0.000 0.235 66 S C 1.514 176.122 174.600 0.012 0.000 0.997 66 S CA 0.303 58.508 58.200 0.009 0.000 0.949 66 S CB -0.239 62.968 63.200 0.010 0.000 0.766 66 S HN 0.093 nan 8.310 nan 0.000 0.517 67 K N 1.179 121.591 120.400 0.019 0.000 2.417 67 K HA 0.351 4.671 4.320 -0.000 0.000 0.196 67 K C -0.299 176.309 176.600 0.013 0.000 1.023 67 K CA 0.025 56.327 56.287 0.026 0.000 1.122 67 K CB 0.337 32.866 32.500 0.048 0.000 0.850 67 K HN 0.321 nan 8.250 nan 0.000 0.521 68 V N 2.000 121.913 119.914 -0.001 0.000 2.448 68 V HA 0.267 4.387 4.120 -0.000 0.000 0.295 68 V C 1.494 177.575 176.094 -0.021 0.000 1.025 68 V CA -0.496 61.791 62.300 -0.021 0.000 0.859 68 V CB 1.766 33.569 31.823 -0.033 0.000 0.988 68 V HN 0.002 nan 8.190 nan 0.000 0.431 69 I N 2.851 123.405 120.570 -0.027 0.000 2.400 69 I HA 0.022 4.192 4.170 -0.000 0.000 0.248 69 I C 0.971 177.072 176.117 -0.028 0.000 1.109 69 I CA 1.212 62.498 61.300 -0.023 0.000 1.425 69 I CB 0.211 38.197 38.000 -0.022 0.000 1.094 69 I HN 0.789 nan 8.210 nan 0.000 0.425 70 T N -1.106 113.424 114.554 -0.039 0.000 2.923 70 T HA 0.659 5.009 4.350 -0.000 0.000 0.311 70 T C -0.807 173.861 174.700 -0.053 0.000 1.183 70 T CA -0.573 61.503 62.100 -0.041 0.000 1.020 70 T CB 2.473 71.318 68.868 -0.039 0.000 1.165 70 T HN -0.062 nan 8.240 nan 0.000 0.482 71 I N 1.582 122.123 120.570 -0.049 0.000 2.418 71 I HA 0.617 4.787 4.170 -0.000 0.000 0.287 71 I C -0.198 175.887 176.117 -0.054 0.000 1.008 71 I CA -0.371 60.894 61.300 -0.058 0.000 1.104 71 I CB 2.280 40.250 38.000 -0.051 0.000 1.264 71 I HN 0.803 nan 8.210 nan 0.000 0.438 72 T N 3.681 118.197 114.554 -0.063 0.000 2.956 72 T HA 0.418 4.768 4.350 -0.000 0.000 0.312 72 T C -0.805 173.856 174.700 -0.066 0.000 1.151 72 T CA -0.600 61.465 62.100 -0.057 0.000 1.024 72 T CB 1.263 70.099 68.868 -0.054 0.000 1.140 72 T HN 0.554 nan 8.240 nan 0.000 0.473 73 S N 4.975 120.642 115.700 -0.056 0.000 2.489 73 S HA 0.619 5.089 4.470 -0.000 0.000 0.277 73 S C -2.327 172.238 174.600 -0.059 0.000 1.230 73 S CA -1.116 57.048 58.200 -0.060 0.000 1.053 73 S CB 0.565 63.737 63.200 -0.046 0.000 0.955 73 S HN 0.637 nan 8.310 nan 0.000 0.488 74 P HA 0.257 nan 4.420 nan 0.000 0.274 74 P C -0.567 176.707 177.300 -0.045 0.000 1.231 74 P CA -0.642 62.419 63.100 -0.065 0.000 0.790 74 P CB 0.607 32.254 31.700 -0.089 0.000 0.951 75 K N 0.298 120.677 120.400 -0.036 0.000 2.380 75 K HA 0.113 4.433 4.320 -0.000 0.000 0.267 75 K C 1.715 178.304 176.600 -0.019 0.000 0.990 75 K CA 0.767 57.040 56.287 -0.024 0.000 0.946 75 K CB -0.158 32.330 32.500 -0.020 0.000 0.937 75 K HN 0.541 nan 8.250 nan 0.000 0.491 76 D N 2.205 122.598 120.400 -0.012 0.000 2.116 76 D HA -0.223 4.417 4.640 -0.000 0.000 0.193 76 D C 1.432 177.732 176.300 0.000 0.000 0.998 76 D CA 1.996 55.993 54.000 -0.005 0.000 0.836 76 D CB -0.497 40.301 40.800 -0.003 0.000 0.951 76 D HN 0.672 nan 8.370 nan 0.000 0.449 77 D N -0.376 120.024 120.400 -0.002 0.000 2.133 77 D HA -0.089 4.551 4.640 -0.000 0.000 0.195 77 D C 2.078 178.382 176.300 0.007 0.000 0.997 77 D CA 0.707 54.708 54.000 0.002 0.000 0.840 77 D CB -0.180 40.620 40.800 -0.001 0.000 0.947 77 D HN 0.619 nan 8.370 nan 0.000 0.452 78 I N 0.090 120.660 120.570 -0.001 0.000 2.353 78 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 78 I C 2.222 178.353 176.117 0.024 0.000 1.119 78 I CA 0.591 61.890 61.300 -0.001 0.000 1.417 78 I CB -0.178 37.806 38.000 -0.025 0.000 1.078 78 I HN 0.042 nan 8.210 nan 0.000 0.421 79 I N 1.504 122.084 120.570 0.018 0.000 2.179 79 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 79 I C 3.193 179.366 176.117 0.094 0.000 1.088 79 I CA 1.823 63.154 61.300 0.052 0.000 1.357 79 I CB -0.722 37.291 38.000 0.022 0.000 1.051 79 I HN 0.210 nan 8.210 nan 0.000 0.409 80 K N 1.105 121.535 120.400 0.051 0.000 2.032 80 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 80 K C 2.210 178.835 176.600 0.042 0.000 1.048 80 K CA 2.188 58.499 56.287 0.040 0.000 0.927 80 K CB -1.573 30.939 32.500 0.021 0.000 0.712 80 K HN 0.599 nan 8.250 nan 0.000 0.441 81 S N -0.596 115.131 115.700 0.045 0.000 2.368 81 S HA -0.213 4.257 4.470 -0.000 0.000 0.225 81 S C 2.112 176.741 174.600 0.050 0.000 1.030 81 S CA 1.496 59.727 58.200 0.052 0.000 0.999 81 S CB -0.807 62.420 63.200 0.045 0.000 0.844 81 S HN 0.651 nan 8.310 nan 0.000 0.459 82 Y N 3.108 123.358 120.300 -0.083 0.000 2.145 82 Y HA -0.104 4.446 4.550 0.000 0.000 0.286 82 Y C 2.882 178.737 175.900 -0.075 0.000 1.145 82 Y CA 2.325 60.338 58.100 -0.146 0.000 1.148 82 Y CB -1.090 37.300 38.460 -0.117 0.000 0.981 82 Y HN 0.427 nan 8.280 nan 0.000 0.507 83 E N 0.180 120.397 120.200 0.028 0.000 2.058 83 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 83 E C 2.243 178.779 176.600 -0.107 0.000 0.997 83 E CA 2.065 58.445 56.400 -0.033 0.000 0.801 83 E CB -1.480 28.251 29.700 0.051 0.000 0.746 83 E HN 0.678 nan 8.360 nan 0.000 0.450 84 S N -0.700 114.958 115.700 -0.070 0.000 2.423 84 S HA -0.153 4.317 4.470 -0.000 0.000 0.231 84 S C 2.013 176.526 174.600 -0.145 0.000 1.014 84 S CA 1.457 59.606 58.200 -0.085 0.000 0.965 84 S CB -0.455 62.709 63.200 -0.060 0.000 0.785 84 S HN 0.715 nan 8.310 nan 0.000 0.495 85 H N 1.995 120.891 119.070 -0.290 0.000 2.428 85 H HA 0.096 4.652 4.556 0.000 0.000 0.296 85 H C 1.033 176.173 175.328 -0.312 0.000 1.062 85 H CA 1.677 57.505 56.048 -0.367 0.000 1.350 85 H CB 0.061 29.419 29.762 -0.673 0.000 1.403 85 H HN 0.634 nan 8.280 nan 0.000 0.533 86 T N -1.412 112.998 114.554 -0.239 0.000 3.465 86 T HA 0.471 4.821 4.350 -0.000 0.000 0.323 86 T C -0.045 174.608 174.700 -0.079 0.000 1.774 86 T CA -0.403 61.621 62.100 -0.126 0.000 1.348 86 T CB 0.358 69.108 68.868 -0.196 0.000 1.147 86 T HN 0.125 nan 8.240 nan 0.000 0.778 87 S N 0.000 115.664 115.700 -0.059 0.000 2.498 87 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 87 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 87 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 87 S HN 0.000 nan 8.310 nan 0.000 0.517