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 3ofz_1_W DATA FIRST_RESID 6 DATA SEQUENCE GGSTRNGRDS EAKRLGVKRF GGESVLAGSI IVRQRGTKFH AGANVGCGRD DATA SEQUENCE HTLFAKADGK VKFEVKGPKN RKFISIEAE 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.900 174.900 -0.000 0.000 0.946 6 G CA 0.000 45.100 45.100 0.000 0.000 0.502 7 G N 0.066 108.866 108.800 -0.000 0.000 2.600 7 G HA2 0.053 4.013 3.960 -0.000 0.000 0.251 7 G HA3 0.053 4.013 3.960 -0.000 0.000 0.251 7 G C 0.226 175.126 174.900 -0.000 0.000 1.142 7 G CA 0.154 45.254 45.100 -0.000 0.000 0.994 7 G HN 1.024 nan 8.290 nan 0.000 0.511 8 S N -1.028 114.672 115.700 -0.000 0.000 2.693 8 S HA 0.956 5.426 4.470 -0.000 0.000 0.276 8 S C 0.669 175.268 174.600 -0.000 0.000 1.192 8 S CA 0.937 59.137 58.200 -0.000 0.000 0.994 8 S CB 2.137 65.337 63.200 -0.000 0.000 1.012 8 S HN 1.980 nan 8.310 nan 0.000 0.550 9 T N 0.530 115.084 114.554 -0.000 0.000 2.605 9 T HA 0.091 4.441 4.350 -0.000 0.000 0.146 9 T C -1.861 172.839 174.700 -0.000 0.000 2.571 9 T CA -0.233 61.866 62.100 -0.000 0.000 1.029 9 T CB -1.003 67.865 68.868 -0.001 0.000 2.562 9 T HN 0.956 nan 8.240 nan 0.000 0.256 10 R N 0.352 120.852 120.500 -0.001 0.000 1.041 10 R HA 0.078 4.418 4.340 -0.000 0.000 0.426 10 R C -1.177 175.123 176.300 -0.001 0.000 1.363 10 R CA 0.853 56.953 56.100 -0.001 0.000 1.277 10 R CB -0.905 29.395 30.300 -0.001 0.000 3.597 10 R HN 0.933 nan 8.270 nan 0.000 0.505 11 N N -0.516 118.184 118.700 -0.001 0.000 2.636 11 N HA 0.419 5.159 4.740 -0.000 0.000 0.261 11 N C -0.291 175.218 175.510 -0.002 0.000 1.195 11 N CA 0.274 53.324 53.050 -0.001 0.000 0.902 11 N CB 1.771 40.258 38.487 -0.001 0.000 1.627 11 N HN 0.628 nan 8.380 nan 0.000 0.491 12 G N 0.658 109.457 108.800 -0.002 0.000 2.661 12 G HA2 0.203 4.163 3.960 -0.000 0.000 0.272 12 G HA3 0.203 4.163 3.960 -0.000 0.000 0.272 12 G C 0.091 174.990 174.900 -0.002 0.000 1.296 12 G CA -0.019 45.079 45.100 -0.002 0.000 0.998 12 G HN 0.745 nan 8.290 nan 0.000 0.553 13 R N -0.892 119.606 120.500 -0.003 0.000 2.758 13 R HA 0.378 4.718 4.340 -0.000 0.000 0.265 13 R C 0.822 177.120 176.300 -0.003 0.000 1.016 13 R CA 0.096 56.194 56.100 -0.003 0.000 1.040 13 R CB 0.754 31.052 30.300 -0.004 0.000 1.152 13 R HN 0.604 nan 8.270 nan 0.000 0.503 14 D N 0.396 120.795 120.400 -0.003 0.000 3.784 14 D HA -0.398 4.242 4.640 -0.000 0.000 0.474 14 D C 0.179 176.477 176.300 -0.003 0.000 0.598 14 D CA 3.366 57.365 54.000 -0.002 0.000 1.028 14 D CB -0.510 40.288 40.800 -0.003 0.000 0.299 14 D HN 0.643 nan 8.370 nan 0.000 0.235 15 S N -2.473 113.225 115.700 -0.004 0.000 1.794 15 S HA -0.231 4.239 4.470 -0.000 0.000 0.246 15 S C 0.552 175.150 174.600 -0.003 0.000 1.023 15 S CA 1.630 59.828 58.200 -0.004 0.000 1.311 15 S CB -0.871 62.327 63.200 -0.003 0.000 1.603 15 S HN 0.553 nan 8.310 nan 0.000 0.545 16 E N -0.476 119.723 120.200 -0.002 0.000 3.242 16 E HA -0.309 4.041 4.350 -0.000 0.000 0.415 16 E C 0.587 177.188 176.600 0.002 0.000 1.511 16 E CA 2.420 58.819 56.400 -0.000 0.000 1.206 16 E CB -1.907 27.791 29.700 -0.002 0.000 1.484 16 E HN 2.284 nan 8.360 nan 0.000 0.468 17 A N 1.720 124.541 122.820 0.001 0.000 3.277 17 A HA 0.096 4.416 4.320 -0.000 0.000 0.654 17 A C 0.169 177.758 177.584 0.008 0.000 0.495 17 A CA 3.055 55.095 52.037 0.004 0.000 0.233 17 A CB -0.881 18.121 19.000 0.004 0.000 3.774 17 A HN 1.828 nan 8.150 nan 0.000 0.535 18 K N -1.356 119.052 120.400 0.014 0.000 5.333 18 K HA 0.101 4.421 4.320 -0.000 0.000 0.821 18 K C -0.077 176.543 176.600 0.032 0.000 2.144 18 K CA 1.422 57.723 56.287 0.024 0.000 1.648 18 K CB -0.537 31.975 32.500 0.019 0.000 3.100 18 K HN 2.206 nan 8.250 nan 0.000 0.215 19 R N 4.149 124.686 120.500 0.063 0.000 2.478 19 R HA 0.006 4.346 4.340 -0.000 0.000 0.281 19 R C 0.350 176.671 176.300 0.034 0.000 0.939 19 R CA 1.179 57.330 56.100 0.085 0.000 1.120 19 R CB -0.049 30.372 30.300 0.202 0.000 0.885 19 R HN 0.521 nan 8.270 nan 0.000 0.415 20 L N 2.120 123.335 121.223 -0.014 0.000 2.526 20 L HA 0.298 4.638 4.340 -0.000 0.000 0.210 20 L C 1.487 178.242 176.870 -0.191 0.000 1.048 20 L CA 0.550 55.350 54.840 -0.066 0.000 0.852 20 L CB -0.326 41.697 42.059 -0.060 0.000 1.128 20 L HN 0.878 nan 8.230 nan 0.000 0.482 21 G N -0.201 108.444 108.800 -0.258 0.000 2.588 21 G HA2 0.483 4.443 3.960 -0.000 0.000 0.281 21 G HA3 0.483 4.443 3.960 -0.000 0.000 0.281 21 G C -1.170 173.607 174.900 -0.205 0.000 1.236 21 G CA 0.058 44.835 45.100 -0.538 0.000 0.969 21 G HN -0.019 nan 8.290 nan 0.000 0.504 22 V N -0.809 119.072 119.914 -0.056 0.000 3.155 22 V HA 0.540 4.660 4.120 -0.000 0.000 0.272 22 V C -0.253 176.184 176.094 0.570 0.000 1.639 22 V CA 0.413 62.954 62.300 0.401 0.000 1.006 22 V CB 1.385 33.399 31.823 0.318 0.000 1.244 22 V HN 1.955 nan 8.190 nan 0.000 0.458 23 K N 2.690 123.401 120.400 0.518 0.000 2.104 23 K HA -0.244 4.076 4.320 -0.000 0.000 0.393 23 K C -0.127 176.672 176.600 0.330 0.000 1.666 23 K CA 1.354 57.855 56.287 0.357 0.000 0.850 23 K CB -0.935 31.696 32.500 0.218 0.000 1.151 23 K HN 2.193 nan 8.250 nan 0.000 0.823 24 R N 0.535 121.154 120.500 0.198 0.000 2.758 24 R HA 0.478 4.818 4.340 -0.000 0.000 0.263 24 R C -0.836 175.594 176.300 0.216 0.000 1.010 24 R CA 0.910 57.100 56.100 0.150 0.000 1.114 24 R CB -0.013 30.319 30.300 0.053 0.000 0.985 24 R HN 0.664 nan 8.270 nan 0.000 0.439 25 F N 0.555 120.534 119.950 0.048 0.000 2.648 25 F HA 0.265 4.792 4.527 -0.000 0.000 0.312 25 F C 0.951 176.771 175.800 0.033 0.000 1.028 25 F CA -0.028 57.998 58.000 0.043 0.000 1.035 25 F CB 1.114 40.147 39.000 0.056 0.000 1.278 25 F HN 0.661 nan 8.300 nan 0.000 0.508 26 G N 2.365 111.354 108.800 0.315 0.000 2.549 26 G HA2 0.090 4.050 3.960 -0.000 0.000 0.222 26 G HA3 0.090 4.050 3.960 -0.000 0.000 0.222 26 G C 1.014 176.013 174.900 0.166 0.000 1.100 26 G CA 0.492 45.708 45.100 0.193 0.000 0.739 26 G HN 1.743 nan 8.290 nan 0.000 0.577 27 G N 0.345 109.259 108.800 0.190 0.000 2.376 27 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.226 27 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.226 27 G C 0.209 175.146 174.900 0.062 0.000 0.268 27 G CA 0.716 45.861 45.100 0.075 0.000 1.066 27 G HN 0.682 nan 8.290 nan 0.000 0.474 28 E N 1.603 121.833 120.200 0.051 0.000 2.435 28 E HA 0.364 4.714 4.350 -0.000 0.000 0.254 28 E C 1.974 178.601 176.600 0.045 0.000 1.289 28 E CA 0.314 56.743 56.400 0.047 0.000 0.983 28 E CB 0.117 29.841 29.700 0.041 0.000 1.010 28 E HN 0.260 nan 8.360 nan 0.000 0.509 29 S N -0.945 114.781 115.700 0.043 0.000 2.441 29 S HA -0.220 4.250 4.470 -0.000 0.000 0.249 29 S C 0.893 175.534 174.600 0.069 0.000 1.097 29 S CA 1.589 59.817 58.200 0.047 0.000 1.080 29 S CB -0.275 62.949 63.200 0.040 0.000 0.914 29 S HN 0.503 nan 8.310 nan 0.000 0.464 30 V N 0.948 120.909 119.914 0.078 0.000 5.311 30 V HA 0.255 4.375 4.120 -0.000 0.000 0.681 30 V C -0.740 175.430 176.094 0.127 0.000 1.990 30 V CA -0.462 61.923 62.300 0.142 0.000 3.447 30 V CB -0.406 31.521 31.823 0.172 0.000 0.511 30 V HN 0.237 nan 8.190 nan 0.000 0.580 31 L N 1.576 122.845 121.223 0.076 0.000 2.476 31 L HA 0.564 4.904 4.340 -0.000 0.000 0.255 31 L C 1.433 178.344 176.870 0.067 0.000 1.218 31 L CA 0.482 55.346 54.840 0.039 0.000 0.819 31 L CB 0.791 42.847 42.059 -0.005 0.000 1.119 31 L HN 0.490 nan 8.230 nan 0.000 0.485 32 A N 1.098 123.936 122.820 0.031 0.000 3.019 32 A HA 0.280 4.600 4.320 -0.000 0.000 0.262 32 A C 1.046 178.638 177.584 0.014 0.000 1.509 32 A CA -0.074 51.995 52.037 0.054 0.000 1.159 32 A CB -1.240 17.771 19.000 0.017 0.000 1.042 32 A HN 0.870 nan 8.150 nan 0.000 0.641 33 G N 0.719 109.512 108.800 -0.012 0.000 2.513 33 G HA2 0.351 4.311 3.960 -0.000 0.000 0.290 33 G HA3 0.351 4.311 3.960 -0.000 0.000 0.290 33 G C 0.337 175.200 174.900 -0.061 0.000 0.708 33 G CA 1.058 46.114 45.100 -0.072 0.000 2.012 33 G HN 1.790 nan 8.290 nan 0.000 0.493 34 S N 0.959 116.643 115.700 -0.026 0.000 2.742 34 S HA -0.182 4.288 4.470 -0.000 0.000 0.854 34 S C 0.315 174.921 174.600 0.011 0.000 0.769 34 S CA 0.048 58.252 58.200 0.007 0.000 1.572 34 S CB -1.362 61.839 63.200 0.002 0.000 1.127 34 S HN 1.117 nan 8.310 nan 0.000 0.384 35 I N 5.948 126.526 120.570 0.014 0.000 4.139 35 I HA 0.399 4.569 4.170 -0.000 0.000 0.335 35 I C 0.647 176.771 176.117 0.012 0.000 1.327 35 I CA -0.459 60.849 61.300 0.012 0.000 1.112 35 I CB 0.151 38.154 38.000 0.004 0.000 1.058 35 I HN 0.761 nan 8.210 nan 0.000 0.396 36 I N 2.788 123.365 120.570 0.012 0.000 2.996 36 I HA -0.102 4.068 4.170 -0.000 0.000 0.285 36 I C 0.377 176.498 176.117 0.006 0.000 1.173 36 I CA 0.202 61.506 61.300 0.006 0.000 1.396 36 I CB -0.383 37.617 38.000 0.001 0.000 1.470 36 I HN -0.016 nan 8.210 nan 0.000 0.586 37 V N 6.800 126.729 119.914 0.025 0.000 3.613 37 V HA 0.380 4.500 4.120 -0.000 0.000 0.283 37 V C 1.025 177.161 176.094 0.071 0.000 1.052 37 V CA -0.835 61.509 62.300 0.073 0.000 0.937 37 V CB 0.636 32.495 31.823 0.060 0.000 1.241 37 V HN 0.844 nan 8.190 nan 0.000 0.429 38 R N 0.091 120.697 120.500 0.177 0.000 3.423 38 R HA -0.211 4.129 4.340 -0.000 0.000 0.271 38 R C 0.362 176.639 176.300 -0.038 0.000 1.093 38 R CA 1.149 57.313 56.100 0.107 0.000 0.730 38 R CB -2.011 28.314 30.300 0.042 0.000 1.190 38 R HN 0.971 nan 8.270 nan 0.000 0.437 39 Q N -0.061 119.634 119.800 -0.175 0.000 1.958 39 Q HA 0.102 4.442 4.340 -0.000 0.000 0.154 39 Q C 0.309 175.987 176.000 -0.537 0.000 0.549 39 Q CA -0.442 55.191 55.803 -0.282 0.000 0.824 39 Q CB 0.626 29.262 28.738 -0.169 0.000 1.031 39 Q HN 0.208 nan 8.270 nan 0.000 0.312 40 R N 0.761 120.910 120.500 -0.584 0.000 3.424 40 R HA -0.252 4.088 4.340 -0.000 0.000 0.247 40 R C 0.165 175.929 176.300 -0.892 0.000 1.000 40 R CA 1.182 56.965 56.100 -0.530 0.000 0.672 40 R CB -1.387 28.563 30.300 -0.584 0.000 1.042 40 R HN 0.707 nan 8.270 nan 0.000 0.470 41 G N -2.832 105.336 108.800 -1.053 0.000 4.314 41 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.166 41 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.166 41 G C 0.747 175.267 174.900 -0.633 0.000 1.213 41 G CA 0.284 44.662 45.100 -1.204 0.000 1.027 41 G HN 0.195 nan 8.290 nan 0.000 0.352 42 T N 1.674 116.037 114.554 -0.318 0.000 2.836 42 T HA 0.003 4.353 4.350 -0.000 0.000 0.268 42 T C 0.507 175.125 174.700 -0.137 0.000 1.080 42 T CA 1.537 63.548 62.100 -0.148 0.000 1.128 42 T CB -0.174 68.644 68.868 -0.083 0.000 0.839 42 T HN 0.136 nan 8.240 nan 0.000 0.507 43 K N -0.474 119.754 120.400 -0.285 0.000 2.546 43 K HA 0.471 4.791 4.320 -0.000 0.000 0.264 43 K C -1.666 174.644 176.600 -0.484 0.000 0.937 43 K CA -0.587 55.568 56.287 -0.221 0.000 0.833 43 K CB 1.800 34.258 32.500 -0.071 0.000 1.378 43 K HN -0.023 nan 8.250 nan 0.000 0.432 44 F N 2.573 122.337 119.950 -0.310 0.000 2.493 44 F HA 0.226 4.753 4.527 -0.000 0.000 0.329 44 F C 0.666 176.286 175.800 -0.299 0.000 1.126 44 F CA -0.726 56.972 58.000 -0.503 0.000 0.937 44 F CB 0.933 39.138 39.000 -1.325 0.000 1.146 44 F HN 0.409 nan 8.300 nan 0.000 0.442 45 H N 1.917 121.016 119.070 0.049 0.000 3.209 45 H HA 0.250 4.806 4.556 -0.000 0.000 0.297 45 H C -0.202 175.253 175.328 0.212 0.000 0.936 45 H CA 0.292 56.378 56.048 0.064 0.000 1.392 45 H CB -0.406 29.390 29.762 0.057 0.000 1.349 45 H HN 0.752 nan 8.280 nan 0.000 0.568 46 A N 4.327 127.260 122.820 0.187 0.000 3.141 46 A HA 0.664 4.984 4.320 -0.000 0.000 0.187 46 A C 1.333 178.954 177.584 0.061 0.000 1.089 46 A CA -0.044 52.109 52.037 0.193 0.000 1.284 46 A CB -0.232 18.893 19.000 0.209 0.000 1.762 46 A HN 0.800 nan 8.150 nan 0.000 0.626 47 G N -0.874 107.936 108.800 0.016 0.000 2.522 47 G HA2 0.391 4.351 3.960 -0.000 0.000 0.223 47 G HA3 0.391 4.351 3.960 -0.000 0.000 0.223 47 G C 0.999 175.886 174.900 -0.020 0.000 1.565 47 G CA 0.543 45.636 45.100 -0.012 0.000 1.053 47 G HN 1.552 nan 8.290 nan 0.000 0.547 48 A N 0.090 122.896 122.820 -0.024 0.000 2.081 48 A HA 0.151 4.471 4.320 -0.000 0.000 0.213 48 A C 0.837 178.386 177.584 -0.057 0.000 1.374 48 A CA 0.445 52.464 52.037 -0.029 0.000 1.203 48 A CB -1.236 17.754 19.000 -0.016 0.000 0.786 48 A HN 0.635 nan 8.150 nan 0.000 0.535 49 N N -0.524 118.128 118.700 -0.080 0.000 2.371 49 N HA 0.512 5.252 4.740 -0.000 0.000 0.291 49 N C -0.733 174.670 175.510 -0.178 0.000 1.053 49 N CA -0.327 52.628 53.050 -0.159 0.000 0.870 49 N CB 1.922 40.324 38.487 -0.141 0.000 1.503 49 N HN -0.101 nan 8.380 nan 0.000 0.485 50 V N 2.133 121.835 119.914 -0.353 0.000 6.185 50 V HA 0.475 4.595 4.120 -0.000 0.000 0.073 50 V C 1.634 177.364 176.094 -0.606 0.000 0.962 50 V CA 0.207 62.353 62.300 -0.257 0.000 1.197 50 V CB -0.639 31.134 31.823 -0.083 0.000 2.307 50 V HN 0.801 nan 8.190 nan 0.000 0.411 51 G N 0.043 108.586 108.800 -0.428 0.000 4.293 51 G HA2 -0.458 3.502 3.960 -0.000 0.000 0.222 51 G HA3 -0.458 3.502 3.960 -0.000 0.000 0.222 51 G C 1.183 176.147 174.900 0.108 0.000 1.452 51 G CA 1.217 46.246 45.100 -0.119 0.000 1.312 51 G HN 2.218 nan 8.290 nan 0.000 0.709 52 C N 2.198 121.492 119.300 -0.009 0.000 1.959 52 C HA 0.230 4.690 4.460 -0.000 0.000 0.203 52 C C 1.510 176.586 174.990 0.145 0.000 1.061 52 C CA 0.337 59.391 59.018 0.060 0.000 3.062 52 C CB -1.808 25.819 27.740 -0.188 0.000 1.783 52 C HN 2.284 nan 8.230 nan 0.000 0.255 53 G N 5.266 114.192 108.800 0.209 0.000 2.699 53 G HA2 0.390 4.350 3.960 -0.000 0.000 0.246 53 G HA3 0.390 4.350 3.960 -0.000 0.000 0.246 53 G C 0.669 175.532 174.900 -0.062 0.000 1.219 53 G CA -0.077 45.056 45.100 0.055 0.000 0.866 53 G HN 1.350 nan 8.290 nan 0.000 0.572 54 R N -0.495 119.946 120.500 -0.097 0.000 2.261 54 R HA -0.093 4.247 4.340 -0.000 0.000 0.236 54 R C 0.691 176.812 176.300 -0.298 0.000 1.141 54 R CA 1.704 57.706 56.100 -0.163 0.000 1.001 54 R CB -0.167 30.063 30.300 -0.116 0.000 0.866 54 R HN 0.453 nan 8.270 nan 0.000 0.468 55 D N 0.304 120.560 120.400 -0.241 0.000 3.058 55 D HA 0.010 4.650 4.640 -0.000 0.000 0.272 55 D C -0.527 175.654 176.300 -0.199 0.000 1.350 55 D CA -0.761 53.068 54.000 -0.285 0.000 0.863 55 D CB -0.565 40.153 40.800 -0.137 0.000 1.064 55 D HN 0.280 nan 8.370 nan 0.000 0.488 56 H N -1.280 117.766 119.070 -0.039 0.000 2.636 56 H HA -0.167 4.389 4.556 -0.000 0.000 0.312 56 H C -0.502 174.801 175.328 -0.041 0.000 1.106 56 H CA 1.179 57.190 56.048 -0.063 0.000 1.139 56 H CB -2.471 27.240 29.762 -0.084 0.000 1.423 56 H HN 0.250 nan 8.280 nan 0.000 0.407 57 T N 2.866 117.465 114.554 0.074 0.000 2.743 57 T HA 0.338 4.688 4.350 -0.000 0.000 0.292 57 T C 0.651 175.448 174.700 0.162 0.000 0.972 57 T CA -0.843 61.310 62.100 0.089 0.000 0.967 57 T CB 0.911 69.816 68.868 0.061 0.000 0.926 57 T HN 0.024 nan 8.240 nan 0.000 0.459 58 L N 5.889 127.164 121.223 0.086 0.000 2.367 58 L HA 0.515 4.855 4.340 -0.000 0.000 0.275 58 L C -0.073 176.861 176.870 0.107 0.000 1.129 58 L CA -0.310 54.551 54.840 0.034 0.000 0.839 58 L CB -0.780 41.252 42.059 -0.044 0.000 1.133 58 L HN 0.613 nan 8.230 nan 0.000 0.453 59 F N 0.374 120.306 119.950 -0.031 0.000 2.613 59 F HA 0.869 5.396 4.527 -0.000 0.000 0.310 59 F C -0.018 175.767 175.800 -0.026 0.000 1.085 59 F CA -1.672 56.307 58.000 -0.035 0.000 0.945 59 F CB 1.047 40.028 39.000 -0.032 0.000 1.298 59 F HN 0.512 nan 8.300 nan 0.000 0.455 60 A N 2.715 125.584 122.820 0.081 0.000 2.488 60 A HA 0.236 4.556 4.320 -0.000 0.000 0.249 60 A C 0.968 178.558 177.584 0.009 0.000 1.083 60 A CA -0.343 51.687 52.037 -0.012 0.000 0.768 60 A CB 0.345 19.365 19.000 0.034 0.000 1.017 60 A HN 0.979 nan 8.150 nan 0.000 0.496 61 K N 0.664 121.001 120.400 -0.105 0.000 2.361 61 K HA 0.332 4.652 4.320 -0.000 0.000 0.196 61 K C 0.149 176.764 176.600 0.023 0.000 1.039 61 K CA 1.073 57.327 56.287 -0.055 0.000 1.001 61 K CB 0.108 32.529 32.500 -0.131 0.000 0.795 61 K HN 0.927 nan 8.250 nan 0.000 0.495 62 A N 2.249 125.078 122.820 0.015 0.000 2.560 62 A HA 0.176 4.496 4.320 -0.000 0.000 0.300 62 A C -1.816 175.782 177.584 0.022 0.000 1.062 62 A CA -1.138 50.915 52.037 0.026 0.000 0.767 62 A CB 0.611 19.622 19.000 0.019 0.000 1.288 62 A HN 0.269 nan 8.150 nan 0.000 0.396 63 D N 1.304 121.722 120.400 0.031 0.000 2.472 63 D HA 0.500 5.140 4.640 -0.000 0.000 0.237 63 D C 0.709 177.028 176.300 0.031 0.000 1.141 63 D CA 0.996 55.017 54.000 0.033 0.000 0.875 63 D CB 0.958 41.781 40.800 0.038 0.000 1.192 63 D HN 1.382 nan 8.370 nan 0.000 0.450 64 G N 0.394 109.217 108.800 0.038 0.000 2.392 64 G HA2 0.299 4.259 3.960 -0.000 0.000 0.260 64 G HA3 0.299 4.259 3.960 -0.000 0.000 0.260 64 G C -1.261 173.675 174.900 0.059 0.000 1.226 64 G CA -0.981 44.143 45.100 0.040 0.000 0.913 64 G HN 0.506 nan 8.290 nan 0.000 0.483 65 K N -0.486 119.949 120.400 0.059 0.000 2.139 65 K HA 0.676 4.996 4.320 -0.000 0.000 0.243 65 K C -0.503 176.142 176.600 0.076 0.000 0.983 65 K CA -0.658 55.681 56.287 0.088 0.000 0.890 65 K CB 2.324 34.872 32.500 0.079 0.000 1.090 65 K HN 0.289 nan 8.250 nan 0.000 0.445 66 V N 2.599 122.581 119.914 0.114 0.000 2.509 66 V HA 0.120 4.240 4.120 -0.000 0.000 0.284 66 V C 0.814 176.959 176.094 0.084 0.000 1.047 66 V CA -0.378 61.960 62.300 0.064 0.000 0.952 66 V CB 1.267 33.153 31.823 0.105 0.000 0.988 66 V HN 0.731 nan 8.190 nan 0.000 0.469 67 K N 2.975 123.374 120.400 -0.002 0.000 2.218 67 K HA 0.390 4.710 4.320 -0.000 0.000 0.222 67 K C -0.340 176.382 176.600 0.203 0.000 1.030 67 K CA 0.081 56.407 56.287 0.065 0.000 0.946 67 K CB -0.119 32.393 32.500 0.020 0.000 1.000 67 K HN 0.397 nan 8.250 nan 0.000 0.461 68 F N 0.691 120.687 119.950 0.076 0.000 2.155 68 F HA -0.182 4.345 4.527 -0.000 0.000 0.483 68 F C 0.006 175.855 175.800 0.082 0.000 1.244 68 F CA 0.479 58.529 58.000 0.083 0.000 1.560 68 F CB -0.998 38.043 39.000 0.068 0.000 2.469 68 F HN 0.323 nan 8.300 nan 0.000 0.732 69 E N 0.179 120.545 120.200 0.277 0.000 2.504 69 E HA 0.890 5.240 4.350 -0.000 0.000 0.235 69 E C -1.139 175.593 176.600 0.220 0.000 0.827 69 E CA -1.291 55.222 56.400 0.189 0.000 0.903 69 E CB 2.647 32.407 29.700 0.099 0.000 1.622 69 E HN 0.283 nan 8.360 nan 0.000 0.392 70 V N 1.458 121.465 119.914 0.155 0.000 2.719 70 V HA 0.321 4.441 4.120 -0.000 0.000 0.289 70 V C -1.516 174.631 176.094 0.089 0.000 1.167 70 V CA -0.559 61.854 62.300 0.188 0.000 0.929 70 V CB 1.249 33.162 31.823 0.149 0.000 1.050 70 V HN 0.457 nan 8.190 nan 0.000 0.448 71 K N 4.059 124.507 120.400 0.080 0.000 2.842 71 K HA 0.761 5.081 4.320 -0.000 0.000 0.310 71 K C 1.267 177.861 176.600 -0.010 0.000 0.992 71 K CA 0.360 56.600 56.287 -0.078 0.000 1.207 71 K CB 0.499 32.776 32.500 -0.372 0.000 1.478 71 K HN 0.711 nan 8.250 nan 0.000 0.601 72 G N 0.464 109.235 108.800 -0.047 0.000 3.044 72 G HA2 0.074 4.034 3.960 -0.000 0.000 0.223 72 G HA3 0.074 4.034 3.960 -0.000 0.000 0.223 72 G C -1.517 173.372 174.900 -0.018 0.000 1.123 72 G CA -0.129 44.953 45.100 -0.029 0.000 0.765 72 G HN 0.398 nan 8.290 nan 0.000 0.546 73 P HA 0.118 nan 4.420 nan 0.000 0.262 73 P C -0.206 177.090 177.300 -0.006 0.000 1.647 73 P CA 0.200 63.289 63.100 -0.019 0.000 0.865 73 P CB -0.539 31.138 31.700 -0.038 0.000 1.834 74 K N 1.484 121.886 120.400 0.003 0.000 6.865 74 K HA -0.237 4.083 4.320 -0.000 0.000 0.761 74 K C 0.713 177.331 176.600 0.030 0.000 2.274 74 K CA 0.289 56.583 56.287 0.013 0.000 1.700 74 K CB -0.651 31.854 32.500 0.009 0.000 1.937 74 K HN 0.255 nan 8.250 nan 0.000 0.307 75 N N 1.884 120.610 118.700 0.043 0.000 1.211 75 N HA -0.324 4.416 4.740 -0.000 0.000 0.135 75 N C -0.954 174.624 175.510 0.113 0.000 0.603 75 N CA 2.634 55.728 53.050 0.072 0.000 0.964 75 N CB -0.335 38.190 38.487 0.064 0.000 1.307 75 N HN 0.880 nan 8.380 nan 0.000 0.501 76 R N -0.399 120.166 120.500 0.108 0.000 1.200 76 R HA -0.182 4.158 4.340 -0.000 0.000 0.419 76 R C 0.511 176.945 176.300 0.224 0.000 1.345 76 R CA 0.990 57.153 56.100 0.106 0.000 1.193 76 R CB -0.277 29.994 30.300 -0.049 0.000 3.456 76 R HN 0.621 nan 8.270 nan 0.000 0.497 77 K N 2.375 122.892 120.400 0.194 0.000 1.986 77 K HA 0.210 4.530 4.320 -0.000 0.000 0.215 77 K C -0.144 176.667 176.600 0.352 0.000 1.033 77 K CA 1.882 58.309 56.287 0.233 0.000 0.962 77 K CB -0.088 32.522 32.500 0.184 0.000 0.755 77 K HN 0.458 nan 8.250 nan 0.000 0.444 78 F N -1.263 118.801 119.950 0.192 0.000 2.153 78 F HA -0.124 4.403 4.527 -0.000 0.000 0.517 78 F C -0.713 175.088 175.800 0.002 0.000 1.285 78 F CA -0.206 57.846 58.000 0.086 0.000 1.659 78 F CB -1.036 37.983 39.000 0.032 0.000 2.655 78 F HN -0.010 nan 8.300 nan 0.000 0.724 79 I N 3.566 124.172 120.570 0.060 0.000 2.433 79 I HA 0.593 4.763 4.170 -0.000 0.000 0.292 79 I C 0.118 176.187 176.117 -0.079 0.000 1.001 79 I CA -0.263 60.927 61.300 -0.183 0.000 1.119 79 I CB 1.910 39.654 38.000 -0.426 0.000 1.289 79 I HN 0.537 nan 8.210 nan 0.000 0.438 80 S N 6.014 121.667 115.700 -0.078 0.000 2.795 80 S HA 0.706 5.176 4.470 -0.000 0.000 0.308 80 S C -0.463 174.105 174.600 -0.052 0.000 1.098 80 S CA -0.768 57.409 58.200 -0.038 0.000 0.934 80 S CB 2.028 65.223 63.200 -0.009 0.000 1.300 80 S HN 0.400 nan 8.310 nan 0.000 0.566 81 I N 1.190 121.743 120.570 -0.029 0.000 2.529 81 I HA 0.274 4.444 4.170 -0.000 0.000 0.284 81 I C -0.751 175.367 176.117 0.001 0.000 1.088 81 I CA -0.199 61.093 61.300 -0.014 0.000 1.062 81 I CB 1.799 39.788 38.000 -0.019 0.000 1.218 81 I HN 0.558 nan 8.210 nan 0.000 0.442 82 E N 4.051 124.260 120.200 0.014 0.000 2.343 82 E HA 0.561 4.911 4.350 -0.000 0.000 0.269 82 E C 0.091 176.703 176.600 0.020 0.000 1.047 82 E CA -0.538 55.872 56.400 0.017 0.000 0.874 82 E CB 1.525 31.240 29.700 0.025 0.000 1.033 82 E HN 0.657 nan 8.360 nan 0.000 0.409 83 A N 2.701 125.531 122.820 0.016 0.000 2.386 83 A HA 0.170 4.490 4.320 -0.000 0.000 0.246 83 A C 0.213 177.810 177.584 0.021 0.000 1.089 83 A CA 0.040 52.088 52.037 0.018 0.000 0.790 83 A CB 0.281 19.289 19.000 0.013 0.000 1.042 83 A HN 0.743 nan 8.150 nan 0.000 0.497 84 E N 0.000 120.213 120.200 0.022 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.413 56.400 0.022 0.000 0.976 84 E CB 0.000 29.718 29.700 0.029 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440