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 2z3r_1_D DATA FIRST_RESID -3 DATA SEQUENCE MAISITcPPP MSVEHADIWV KSYSLYSRER YIcNSGFKRK AGTSSLTEcV DATA SEQUENCE LNKATNVAHW TTPSLKcIRD PALVHQ 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 -3 M HA 0.000 nan 4.480 nan 0.000 0.000 -3 M C 0.000 176.291 176.300 -0.015 0.000 0.000 -3 M CA 0.000 55.294 55.300 -0.010 0.000 0.000 -3 M CB 0.000 32.596 32.600 -0.006 0.000 0.000 -2 A N 3.394 126.201 122.820 -0.023 0.000 2.462 -2 A HA 0.438 4.759 4.320 0.000 0.000 0.243 -2 A C 1.244 178.811 177.584 -0.029 0.000 1.076 -2 A CA -0.174 51.847 52.037 -0.027 0.000 0.773 -2 A CB 0.026 19.005 19.000 -0.035 0.000 1.010 -2 A HN 0.991 nan 8.150 nan 0.000 0.493 -1 I N 0.114 120.670 120.570 -0.024 0.000 2.480 -1 I HA 0.076 4.247 4.170 0.000 0.000 0.251 -1 I C 0.920 177.019 176.117 -0.029 0.000 1.124 -1 I CA 1.237 62.524 61.300 -0.021 0.000 1.444 -1 I CB 0.048 38.040 38.000 -0.012 0.000 1.098 -1 I HN 0.432 nan 8.210 nan 0.000 0.428 0 S N 1.388 117.068 115.700 -0.033 0.000 2.438 0 S HA 0.663 5.134 4.470 0.000 0.000 0.316 0 S C -0.554 174.012 174.600 -0.058 0.000 1.084 0 S CA -0.630 57.547 58.200 -0.039 0.000 1.107 0 S CB 0.480 63.663 63.200 -0.028 0.000 0.981 0 S HN 0.293 nan 8.310 nan 0.000 0.466 1 I N 4.238 124.758 120.570 -0.084 0.000 2.499 1 I HA 0.435 4.605 4.170 0.000 0.000 0.288 1 I C -0.055 175.981 176.117 -0.133 0.000 1.048 1 I CA -0.442 60.788 61.300 -0.117 0.000 1.062 1 I CB 2.520 40.423 38.000 -0.161 0.000 1.238 1 I HN 0.660 nan 8.210 nan 0.000 0.426 2 T N 1.524 116.007 114.554 -0.119 0.000 2.883 2 T HA 0.585 4.935 4.350 0.000 0.000 0.296 2 T C -0.714 173.904 174.700 -0.137 0.000 1.117 2 T CA -0.635 61.402 62.100 -0.105 0.000 1.006 2 T CB 1.655 70.508 68.868 -0.024 0.000 1.191 2 T HN 0.515 nan 8.240 nan 0.000 0.508 3 c N 2.873 121.381 118.600 -0.153 0.000 2.358 3 c HA 0.821 5.392 4.570 0.000 0.000 0.354 3 c C -1.713 172.421 174.090 0.074 0.000 1.183 3 c CA -1.102 55.074 56.329 -0.257 0.000 2.150 3 c CB 1.183 43.089 42.510 -1.007 0.000 2.361 3 c HN 0.866 nan 8.230 nan 0.000 0.535 4 P HA 0.361 nan 4.420 nan 0.000 0.302 4 P C -2.855 174.715 177.300 0.449 0.000 1.307 4 P CA -1.132 62.084 63.100 0.194 0.000 0.754 4 P CB -0.776 31.008 31.700 0.140 0.000 1.298 5 P HA 0.196 nan 4.420 nan 0.000 0.269 5 P C -2.196 175.305 177.300 0.335 0.000 1.209 5 P CA -0.533 62.778 63.100 0.352 0.000 0.776 5 P CB -1.300 30.492 31.700 0.153 0.000 0.876 6 P HA 0.243 nan 4.420 nan 0.000 0.278 6 P C -0.182 177.156 177.300 0.063 0.000 1.258 6 P CA -0.537 62.538 63.100 -0.042 0.000 0.811 6 P CB 0.333 31.622 31.700 -0.685 0.000 1.063 7 M N -0.825 118.855 119.600 0.134 0.000 2.198 7 M HA 0.337 4.817 4.480 0.000 0.000 0.315 7 M C 0.392 176.743 176.300 0.086 0.000 1.134 7 M CA -0.117 55.240 55.300 0.096 0.000 1.171 7 M CB 0.077 32.724 32.600 0.078 0.000 1.413 7 M HN 0.186 nan 8.290 nan 0.000 0.467 8 S N 0.854 116.558 115.700 0.006 0.000 2.545 8 S HA 0.469 4.939 4.470 0.000 0.000 0.275 8 S C -0.697 173.815 174.600 -0.147 0.000 1.299 8 S CA -0.766 57.413 58.200 -0.036 0.000 1.048 8 S CB 0.552 63.714 63.200 -0.064 0.000 0.938 8 S HN 0.525 nan 8.310 nan 0.000 0.496 9 V N 5.258 125.038 119.914 -0.225 0.000 2.459 9 V HA 0.366 4.486 4.120 0.000 0.000 0.295 9 V C 0.384 176.317 176.094 -0.268 0.000 1.029 9 V CA -0.830 61.255 62.300 -0.359 0.000 0.874 9 V CB 1.599 32.996 31.823 -0.709 0.000 0.985 9 V HN 0.930 nan 8.190 nan 0.000 0.438 10 E N 4.254 124.280 120.200 -0.290 0.000 2.480 10 E HA 0.015 4.365 4.350 0.000 0.000 0.258 10 E C 0.204 176.534 176.600 -0.450 0.000 0.984 10 E CA 0.300 56.444 56.400 -0.426 0.000 0.930 10 E CB 0.066 29.506 29.700 -0.432 0.000 0.936 10 E HN 0.791 nan 8.360 nan 0.000 0.466 11 H N -1.113 117.760 119.070 -0.329 0.000 2.958 11 H HA -0.226 4.330 4.556 0.000 0.000 0.274 11 H C -0.441 174.687 175.328 -0.333 0.000 1.184 11 H CA 0.960 56.688 56.048 -0.532 0.000 1.143 11 H CB -1.770 27.326 29.762 -1.110 0.000 1.297 11 H HN 0.482 nan 8.280 nan 0.000 0.356 12 A N -0.353 122.399 122.820 -0.113 0.000 2.485 12 A HA 0.700 5.020 4.320 0.000 0.000 0.292 12 A C -0.581 177.004 177.584 0.002 0.000 1.147 12 A CA -0.494 51.538 52.037 -0.007 0.000 0.750 12 A CB 2.687 21.703 19.000 0.027 0.000 1.331 12 A HN 0.121 nan 8.150 nan 0.000 0.419 13 D N -0.584 119.832 120.400 0.028 0.000 2.583 13 D HA 0.587 5.227 4.640 0.000 0.000 0.248 13 D C -1.654 174.481 176.300 -0.275 0.000 1.209 13 D CA -0.055 53.832 54.000 -0.188 0.000 0.848 13 D CB 2.412 42.977 40.800 -0.390 0.000 1.431 13 D HN 0.541 nan 8.370 nan 0.000 0.436 14 I N -0.107 120.104 120.570 -0.599 0.000 2.722 14 I HA 0.394 4.564 4.170 0.000 0.000 0.295 14 I C -1.416 174.325 176.117 -0.628 0.000 1.161 14 I CA -0.713 60.256 61.300 -0.552 0.000 1.032 14 I CB 1.995 39.460 38.000 -0.892 0.000 1.244 14 I HN 0.286 nan 8.210 nan 0.000 0.421 15 W N 7.708 128.868 121.300 -0.232 0.000 2.338 15 W HA 0.401 5.061 4.660 0.000 0.000 0.315 15 W C -0.881 175.506 176.519 -0.221 0.000 1.005 15 W CA -0.673 56.571 57.345 -0.168 0.000 1.380 15 W CB 1.722 31.120 29.460 -0.103 0.000 1.235 15 W HN 0.135 nan 8.180 nan 0.000 0.409 16 V N 4.763 124.602 119.914 -0.126 0.000 2.508 16 V HA -0.014 4.106 4.120 0.000 0.000 0.281 16 V C 1.059 177.082 176.094 -0.118 0.000 1.041 16 V CA 0.403 62.529 62.300 -0.290 0.000 1.016 16 V CB 1.340 32.755 31.823 -0.680 0.000 0.984 16 V HN 0.497 nan 8.190 nan 0.000 0.478 17 K N 2.374 122.728 120.400 -0.076 0.000 2.116 17 K HA 0.075 4.395 4.320 0.000 0.000 0.203 17 K C 0.764 177.380 176.600 0.027 0.000 1.052 17 K CA 0.752 57.041 56.287 0.003 0.000 0.952 17 K CB 0.188 32.692 32.500 0.008 0.000 0.729 17 K HN 0.588 nan 8.250 nan 0.000 0.446 18 S N -0.922 114.771 115.700 -0.012 0.000 2.575 18 S HA 0.295 4.765 4.470 0.000 0.000 0.278 18 S C -0.811 173.817 174.600 0.047 0.000 1.139 18 S CA -0.789 57.451 58.200 0.067 0.000 0.954 18 S CB 0.539 63.785 63.200 0.076 0.000 1.054 18 S HN 0.185 nan 8.310 nan 0.000 0.483 19 Y N 2.176 122.566 120.300 0.151 0.000 2.468 19 Y HA 0.363 4.913 4.550 0.000 0.000 0.268 19 Y C 1.426 177.266 175.900 -0.100 0.000 1.177 19 Y CA -0.127 58.040 58.100 0.111 0.000 1.265 19 Y CB 0.438 38.961 38.460 0.103 0.000 1.103 19 Y HN 0.457 nan 8.280 nan 0.000 0.522 20 S N 0.660 116.383 115.700 0.040 0.000 2.603 20 S HA 0.170 4.640 4.470 0.000 0.000 0.268 20 S C -0.255 174.241 174.600 -0.173 0.000 1.317 20 S CA -0.670 57.499 58.200 -0.051 0.000 1.012 20 S CB 0.453 63.650 63.200 -0.005 0.000 0.926 20 S HN 0.200 nan 8.310 nan 0.000 0.539 21 L N 3.806 124.878 121.223 -0.252 0.000 2.578 21 L HA 0.033 4.373 4.340 0.000 0.000 0.279 21 L C -0.263 176.404 176.870 -0.339 0.000 1.227 21 L CA 1.073 55.626 54.840 -0.477 0.000 0.900 21 L CB -0.837 40.840 42.059 -0.636 0.000 1.144 21 L HN 0.779 nan 8.230 nan 0.000 0.496 22 Y N 0.977 121.201 120.300 -0.127 0.000 4.907 22 Y HA -0.253 4.297 4.550 0.000 0.000 0.246 22 Y C 1.162 177.049 175.900 -0.021 0.000 0.968 22 Y CA 0.777 58.836 58.100 -0.068 0.000 1.961 22 Y CB -2.377 36.057 38.460 -0.043 0.000 1.487 22 Y HN 0.720 nan 8.280 nan 0.000 0.575 23 S N 1.518 117.266 115.700 0.079 0.000 2.560 23 S HA 0.418 4.888 4.470 0.000 0.000 0.284 23 S C 0.499 175.225 174.600 0.211 0.000 1.327 23 S CA -0.396 57.880 58.200 0.126 0.000 1.055 23 S CB 0.522 63.791 63.200 0.116 0.000 0.868 23 S HN 0.308 nan 8.310 nan 0.000 0.506 24 R N 2.794 123.394 120.500 0.166 0.000 2.393 24 R HA 0.558 4.898 4.340 0.000 0.000 0.310 24 R C -0.539 175.817 176.300 0.094 0.000 0.968 24 R CA -0.847 55.344 56.100 0.152 0.000 0.867 24 R CB 1.232 31.587 30.300 0.092 0.000 1.124 24 R HN 0.647 nan 8.270 nan 0.000 0.450 25 E N 2.040 122.259 120.200 0.031 0.000 2.433 25 E HA 0.478 4.828 4.350 0.000 0.000 0.273 25 E C -0.768 175.745 176.600 -0.145 0.000 0.950 25 E CA -0.941 55.381 56.400 -0.131 0.000 0.796 25 E CB 2.614 32.078 29.700 -0.392 0.000 1.330 25 E HN 0.369 nan 8.360 nan 0.000 0.455 26 R N 0.718 121.115 120.500 -0.171 0.000 2.574 26 R HA 0.373 4.713 4.340 0.000 0.000 0.288 26 R C -0.871 175.340 176.300 -0.147 0.000 1.004 26 R CA -0.687 55.361 56.100 -0.086 0.000 0.895 26 R CB 1.445 31.748 30.300 0.004 0.000 1.191 26 R HN 0.421 nan 8.270 nan 0.000 0.444 27 Y N 2.348 122.618 120.300 -0.049 0.000 2.379 27 Y HA 0.236 4.786 4.550 0.000 0.000 0.337 27 Y C 0.798 176.719 175.900 0.034 0.000 1.238 27 Y CA 0.172 58.252 58.100 -0.034 0.000 1.405 27 Y CB 0.724 39.146 38.460 -0.063 0.000 1.310 27 Y HN 0.286 nan 8.280 nan 0.000 0.569 28 I N 2.337 123.049 120.570 0.238 0.000 2.447 28 I HA 0.213 4.383 4.170 0.000 0.000 0.287 28 I C -0.869 175.365 176.117 0.195 0.000 1.023 28 I CA -0.698 60.733 61.300 0.219 0.000 1.083 28 I CB 1.245 39.428 38.000 0.305 0.000 1.245 28 I HN 0.561 nan 8.210 nan 0.000 0.434 29 c N 5.202 123.895 118.600 0.155 0.000 2.648 29 c HA 0.053 4.623 4.570 0.000 0.000 0.419 29 c C 1.075 175.272 174.090 0.178 0.000 1.352 29 c CA -0.398 56.016 56.329 0.141 0.000 1.816 29 c CB -1.305 41.297 42.510 0.154 0.000 2.598 29 c HN 0.739 nan 8.230 nan 0.000 0.598 30 N N 1.307 120.104 118.700 0.162 0.000 2.344 30 N HA 0.008 4.748 4.740 0.000 0.000 0.236 30 N C 0.160 175.863 175.510 0.322 0.000 1.279 30 N CA -0.017 53.166 53.050 0.223 0.000 0.882 30 N CB 0.350 38.941 38.487 0.173 0.000 1.110 30 N HN 0.704 nan 8.380 nan 0.000 0.436 31 S N -0.172 115.671 115.700 0.239 0.000 2.549 31 S HA 0.254 4.724 4.470 0.000 0.000 0.286 31 S C 1.210 175.892 174.600 0.137 0.000 1.314 31 S CA 0.734 59.028 58.200 0.157 0.000 1.062 31 S CB -0.094 63.170 63.200 0.106 0.000 0.865 31 S HN 0.797 nan 8.310 nan 0.000 0.498 32 G N 3.075 111.870 108.800 -0.008 0.000 2.176 32 G HA2 -0.221 3.739 3.960 0.000 0.000 0.253 32 G HA3 -0.221 3.739 3.960 0.000 0.000 0.253 32 G C -0.067 174.522 174.900 -0.518 0.000 0.979 32 G CA 0.183 45.131 45.100 -0.253 0.000 0.641 32 G HN 0.602 nan 8.290 nan 0.000 0.530 33 F N 0.029 119.958 119.950 -0.035 0.000 2.620 33 F HA 0.802 5.329 4.527 0.000 0.000 0.320 33 F C 0.329 176.121 175.800 -0.013 0.000 1.069 33 F CA -0.985 56.990 58.000 -0.041 0.000 0.953 33 F CB 1.858 40.835 39.000 -0.038 0.000 1.322 33 F HN -0.197 nan 8.300 nan 0.000 0.479 34 K N 0.566 121.078 120.400 0.187 0.000 2.477 34 K HA 0.369 4.689 4.320 0.000 0.000 0.255 34 K C -1.002 175.662 176.600 0.107 0.000 0.952 34 K CA -1.126 55.228 56.287 0.112 0.000 0.826 34 K CB 2.806 35.336 32.500 0.050 0.000 1.331 34 K HN 0.623 nan 8.250 nan 0.000 0.437 35 R N 2.177 122.726 120.500 0.082 0.000 2.484 35 R HA -0.034 4.306 4.340 0.000 0.000 0.293 35 R C -0.116 176.215 176.300 0.052 0.000 1.023 35 R CA 0.223 56.361 56.100 0.065 0.000 1.037 35 R CB 0.378 30.712 30.300 0.057 0.000 0.951 35 R HN 0.454 nan 8.270 nan 0.000 0.418 36 K N 3.516 123.945 120.400 0.048 0.000 2.484 36 K HA 0.030 4.350 4.320 0.000 0.000 0.280 36 K C -0.491 176.128 176.600 0.031 0.000 1.013 36 K CA 0.152 56.462 56.287 0.038 0.000 1.029 36 K CB 0.576 33.098 32.500 0.036 0.000 0.902 36 K HN 0.696 nan 8.250 nan 0.000 0.481 37 A N 3.523 126.360 122.820 0.028 0.000 2.565 37 A HA 0.335 4.655 4.320 0.000 0.000 0.237 37 A C 1.299 178.897 177.584 0.023 0.000 1.053 37 A CA 0.745 52.796 52.037 0.024 0.000 0.755 37 A CB -0.561 18.453 19.000 0.022 0.000 0.980 37 A HN 1.188 nan 8.150 nan 0.000 0.506 38 G N 1.168 109.981 108.800 0.022 0.000 2.217 38 G HA2 -0.149 3.811 3.960 0.000 0.000 0.246 38 G HA3 -0.149 3.811 3.960 0.000 0.000 0.246 38 G C 0.576 175.489 174.900 0.021 0.000 0.990 38 G CA 1.127 46.239 45.100 0.020 0.000 0.627 38 G HN 2.283 nan 8.290 nan 0.000 0.522 39 T N -1.761 112.807 114.554 0.022 0.000 2.918 39 T HA 0.734 5.085 4.350 0.000 0.000 0.286 39 T C -0.175 174.542 174.700 0.028 0.000 1.026 39 T CA 0.411 62.524 62.100 0.021 0.000 1.031 39 T CB 2.252 71.130 68.868 0.016 0.000 1.046 39 T HN 0.995 nan 8.240 nan 0.000 0.479 40 S N 0.304 116.022 115.700 0.030 0.000 2.472 40 S HA 0.461 4.931 4.470 0.000 0.000 0.303 40 S C 1.076 175.710 174.600 0.057 0.000 1.099 40 S CA -0.384 57.842 58.200 0.043 0.000 1.077 40 S CB 1.079 64.307 63.200 0.045 0.000 1.031 40 S HN 0.943 nan 8.310 nan 0.000 0.487 41 S N 4.029 119.775 115.700 0.076 0.000 2.575 41 S HA 0.171 4.641 4.470 0.000 0.000 0.215 41 S C 0.343 175.039 174.600 0.160 0.000 0.966 41 S CA -0.332 57.942 58.200 0.123 0.000 0.911 41 S CB -0.437 62.834 63.200 0.118 0.000 0.780 41 S HN 0.600 nan 8.310 nan 0.000 0.514 42 L N 2.586 123.879 121.223 0.116 0.000 2.367 42 L HA 0.546 4.886 4.340 0.000 0.000 0.275 42 L C -0.046 176.915 176.870 0.152 0.000 1.129 42 L CA 0.726 55.631 54.840 0.108 0.000 0.839 42 L CB 1.153 43.262 42.059 0.083 0.000 1.133 42 L HN 0.162 nan 8.230 nan 0.000 0.453 43 T N 4.233 118.869 114.554 0.136 0.000 2.893 43 T HA 0.601 4.951 4.350 0.000 0.000 0.291 43 T C -0.964 173.914 174.700 0.297 0.000 1.028 43 T CA -0.494 61.730 62.100 0.208 0.000 0.995 43 T CB 0.878 69.863 68.868 0.196 0.000 1.051 43 T HN 0.786 nan 8.240 nan 0.000 0.470 44 E N 1.183 121.622 120.200 0.399 0.000 2.317 44 E HA 0.400 4.751 4.350 0.000 0.000 0.270 44 E C -1.248 175.496 176.600 0.239 0.000 0.885 44 E CA -0.784 55.828 56.400 0.353 0.000 0.760 44 E CB 2.030 31.846 29.700 0.193 0.000 1.227 44 E HN 0.636 nan 8.360 nan 0.000 0.434 45 c N 3.850 122.390 118.600 -0.100 0.000 2.349 45 c HA 0.517 5.087 4.570 0.000 0.000 0.348 45 c C 0.045 173.903 174.090 -0.387 0.000 1.223 45 c CA -0.218 55.733 56.329 -0.630 0.000 1.746 45 c CB -1.684 40.264 42.510 -0.937 0.000 2.360 45 c HN 0.469 nan 8.230 nan 0.000 0.533 46 V N 5.621 125.269 119.914 -0.445 0.000 3.126 46 V HA 0.634 4.754 4.120 0.000 0.000 0.314 46 V C -0.800 175.056 176.094 -0.398 0.000 1.138 46 V CA -1.029 61.076 62.300 -0.325 0.000 1.034 46 V CB 1.833 33.559 31.823 -0.162 0.000 1.075 46 V HN 0.739 nan 8.190 nan 0.000 0.442 47 L N 2.675 123.777 121.223 -0.202 0.000 2.282 47 L HA 0.481 4.821 4.340 0.000 0.000 0.288 47 L C -0.070 176.816 176.870 0.027 0.000 1.033 47 L CA -0.345 54.428 54.840 -0.111 0.000 0.807 47 L CB 1.430 43.437 42.059 -0.087 0.000 1.209 47 L HN 0.962 nan 8.230 nan 0.000 0.423 48 N N 3.871 122.651 118.700 0.132 0.000 2.399 48 N HA -0.010 4.731 4.740 0.000 0.000 0.259 48 N C 0.475 176.024 175.510 0.064 0.000 1.160 48 N CA 0.207 53.345 53.050 0.148 0.000 0.946 48 N CB 1.161 39.732 38.487 0.141 0.000 1.156 48 N HN 0.557 nan 8.380 nan 0.000 0.489 49 K N 2.777 123.208 120.400 0.052 0.000 2.228 49 K HA 0.089 4.410 4.320 0.000 0.000 0.202 49 K C 1.726 178.339 176.600 0.022 0.000 1.051 49 K CA 0.899 57.205 56.287 0.031 0.000 0.960 49 K CB 0.073 32.593 32.500 0.034 0.000 0.743 49 K HN 0.617 nan 8.250 nan 0.000 0.458 50 A N 0.438 123.272 122.820 0.024 0.000 1.972 50 A HA -0.159 4.161 4.320 0.000 0.000 0.219 50 A C 2.042 179.631 177.584 0.009 0.000 1.169 50 A CA 2.211 54.256 52.037 0.015 0.000 0.635 50 A CB -0.663 18.344 19.000 0.013 0.000 0.810 50 A HN 0.438 nan 8.150 nan 0.000 0.446 51 T N -6.003 108.558 114.554 0.011 0.000 2.975 51 T HA 0.155 4.506 4.350 0.000 0.000 0.257 51 T C 0.790 175.492 174.700 0.003 0.000 1.003 51 T CA 0.532 62.635 62.100 0.005 0.000 0.932 51 T CB -0.059 68.810 68.868 0.002 0.000 1.087 51 T HN 0.431 nan 8.240 nan 0.000 0.512 52 N N 0.717 119.421 118.700 0.006 0.000 2.778 52 N HA -0.143 4.598 4.740 0.000 0.000 0.249 52 N C -0.447 175.058 175.510 -0.010 0.000 1.069 52 N CA 0.748 53.795 53.050 -0.005 0.000 0.831 52 N CB -1.335 37.146 38.487 -0.011 0.000 1.142 52 N HN 0.457 nan 8.380 nan 0.000 0.573 53 V N 1.121 121.039 119.914 0.008 0.000 2.455 53 V HA 0.524 4.644 4.120 0.000 0.000 0.273 53 V C 1.109 177.222 176.094 0.033 0.000 1.045 53 V CA -0.151 62.158 62.300 0.014 0.000 0.976 53 V CB 1.225 33.063 31.823 0.026 0.000 0.993 53 V HN 0.312 nan 8.190 nan 0.000 0.475 54 A N 5.761 128.557 122.820 -0.040 0.000 2.340 54 A HA 0.681 5.001 4.320 0.000 0.000 0.268 54 A C 0.106 177.642 177.584 -0.079 0.000 1.100 54 A CA -0.287 51.676 52.037 -0.124 0.000 0.803 54 A CB 0.213 19.067 19.000 -0.243 0.000 1.043 54 A HN 1.161 nan 8.150 nan 0.000 0.488 55 H N -1.067 117.889 119.070 -0.190 0.000 3.008 55 H HA 0.409 4.966 4.556 0.000 0.000 0.354 55 H C -1.868 173.365 175.328 -0.158 0.000 1.252 55 H CA -1.110 54.858 56.048 -0.134 0.000 1.117 55 H CB 0.453 30.206 29.762 -0.014 0.000 1.857 55 H HN 0.657 nan 8.280 nan 0.000 0.547 56 W N 2.148 123.511 121.300 0.104 0.000 2.272 56 W HA 0.312 4.972 4.660 0.000 0.000 0.318 56 W C 0.719 177.331 176.519 0.155 0.000 1.255 56 W CA -0.224 57.157 57.345 0.060 0.000 1.200 56 W CB 1.238 30.754 29.460 0.093 0.000 1.170 56 W HN 0.652 nan 8.180 nan 0.000 0.549 57 T N -0.381 114.371 114.554 0.331 0.000 2.926 57 T HA 0.137 4.487 4.350 0.000 0.000 0.307 57 T C 0.288 175.148 174.700 0.267 0.000 1.059 57 T CA -0.670 61.596 62.100 0.277 0.000 1.122 57 T CB 0.595 69.577 68.868 0.190 0.000 0.972 57 T HN 0.332 nan 8.240 nan 0.000 0.545 58 T N 5.587 120.255 114.554 0.191 0.000 2.779 58 T HA 0.357 4.707 4.350 0.000 0.000 0.296 58 T C -1.799 172.946 174.700 0.075 0.000 0.938 58 T CA -0.753 61.413 62.100 0.110 0.000 1.119 58 T CB 0.308 69.218 68.868 0.069 0.000 0.891 58 T HN 0.626 nan 8.240 nan 0.000 0.526 59 P HA 0.198 nan 4.420 nan 0.000 0.274 59 P C 0.588 177.878 177.300 -0.017 0.000 1.231 59 P CA -0.539 62.577 63.100 0.027 0.000 0.790 59 P CB 0.816 32.518 31.700 0.004 0.000 0.951 60 S N 0.717 116.420 115.700 0.004 0.000 2.607 60 S HA -0.015 4.456 4.470 0.000 0.000 0.224 60 S C 0.958 175.545 174.600 -0.022 0.000 0.969 60 S CA -0.354 57.843 58.200 -0.006 0.000 0.927 60 S CB -0.756 62.450 63.200 0.011 0.000 0.772 60 S HN 0.406 nan 8.310 nan 0.000 0.533 61 L N 2.470 123.670 121.223 -0.038 0.000 2.601 61 L HA 0.250 4.591 4.340 0.000 0.000 0.277 61 L C -0.287 176.551 176.870 -0.055 0.000 1.219 61 L CA 0.808 55.623 54.840 -0.040 0.000 0.915 61 L CB -0.016 42.006 42.059 -0.062 0.000 1.160 61 L HN 0.020 nan 8.230 nan 0.000 0.494 62 K N 4.392 124.782 120.400 -0.018 0.000 2.450 62 K HA 0.410 4.730 4.320 0.000 0.000 0.257 62 K C -1.106 175.509 176.600 0.025 0.000 0.953 62 K CA -0.189 56.095 56.287 -0.006 0.000 0.844 62 K CB 1.230 33.737 32.500 0.010 0.000 1.103 62 K HN 0.614 nan 8.250 nan 0.000 0.429 63 c N 5.848 124.464 118.600 0.027 0.000 2.322 63 c HA 0.406 4.976 4.570 0.000 0.000 0.343 63 c C 0.656 174.845 174.090 0.165 0.000 1.190 63 c CA -1.147 55.229 56.329 0.079 0.000 1.704 63 c CB -1.779 40.740 42.510 0.015 0.000 2.293 63 c HN 0.770 nan 8.230 nan 0.000 0.523 64 I N 1.165 121.848 120.570 0.188 0.000 2.783 64 I HA 0.573 4.743 4.170 0.000 0.000 0.312 64 I C 0.353 176.616 176.117 0.243 0.000 0.988 64 I CA -0.670 60.747 61.300 0.194 0.000 1.182 64 I CB 0.566 38.620 38.000 0.090 0.000 1.368 64 I HN 0.364 nan 8.210 nan 0.000 0.511 65 R N 2.659 123.212 120.500 0.089 0.000 2.538 65 R HA -0.006 4.334 4.340 0.000 0.000 0.282 65 R C -0.516 175.666 176.300 -0.197 0.000 1.009 65 R CA 0.004 55.966 56.100 -0.229 0.000 1.063 65 R CB -0.204 29.968 30.300 -0.213 0.000 0.945 65 R HN 0.680 nan 8.270 nan 0.000 0.414 66 D N 5.064 125.297 120.400 -0.277 0.000 2.412 66 D HA -0.003 4.637 4.640 0.000 0.000 0.257 66 D C -1.277 174.900 176.300 -0.205 0.000 1.217 66 D CA -1.654 52.239 54.000 -0.178 0.000 0.897 66 D CB 0.997 41.694 40.800 -0.171 0.000 1.132 66 D HN 0.229 nan 8.370 nan 0.000 0.493 67 P HA -0.078 nan 4.420 nan 0.000 0.223 67 P C 0.837 177.971 177.300 -0.277 0.000 1.151 67 P CA 0.603 63.508 63.100 -0.325 0.000 0.787 67 P CB 0.111 31.670 31.700 -0.235 0.000 0.788 68 A N -0.171 122.557 122.820 -0.153 0.000 2.216 68 A HA -0.012 4.308 4.320 0.000 0.000 0.214 68 A C 1.679 179.202 177.584 -0.102 0.000 1.160 68 A CA 1.118 53.096 52.037 -0.098 0.000 0.725 68 A CB -1.096 17.866 19.000 -0.062 0.000 0.784 68 A HN 0.343 nan 8.150 nan 0.000 0.472 69 L N -3.734 117.403 121.223 -0.143 0.000 3.259 69 L HA 0.339 4.679 4.340 0.000 0.000 0.292 69 L C 1.108 177.890 176.870 -0.146 0.000 1.219 69 L CA 0.300 55.065 54.840 -0.125 0.000 1.035 69 L CB -0.062 41.925 42.059 -0.119 0.000 1.424 69 L HN 0.038 nan 8.230 nan 0.000 0.603 70 V N -3.769 116.016 119.914 -0.215 0.000 3.085 70 V HA 0.205 4.325 4.120 0.000 0.000 0.245 70 V C 1.935 177.971 176.094 -0.096 0.000 1.114 70 V CA 1.258 63.442 62.300 -0.194 0.000 1.108 70 V CB -0.746 30.935 31.823 -0.236 0.000 0.798 70 V HN 0.504 nan 8.190 nan 0.000 0.471 71 H N -0.009 119.039 119.070 -0.036 0.000 2.553 71 H HA 0.374 4.930 4.556 0.000 0.000 0.276 71 H C 1.270 176.582 175.328 -0.027 0.000 0.979 71 H CA 0.275 56.307 56.048 -0.027 0.000 1.268 71 H CB 0.220 29.969 29.762 -0.020 0.000 1.450 71 H HN 0.555 nan 8.280 nan 0.000 0.527 72 Q N 0.000 119.807 119.800 0.011 0.000 2.315 72 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 72 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 72 Q CB 0.000 28.732 28.738 -0.009 0.000 1.108 72 Q HN 0.000 nan 8.270 nan 0.000 0.481