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_N 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 0.000 176.289 176.300 -0.019 0.000 0.000 -3 M CA 0.000 55.292 55.300 -0.014 0.000 0.000 -3 M CB 0.000 32.593 32.600 -0.011 0.000 0.000 -2 A N 3.295 126.099 122.820 -0.027 0.000 2.483 -2 A HA 0.289 4.609 4.320 0.001 0.000 0.238 -2 A C 1.091 178.656 177.584 -0.033 0.000 1.070 -2 A CA -0.093 51.926 52.037 -0.030 0.000 0.770 -2 A CB 0.002 18.979 19.000 -0.039 0.000 1.008 -2 A HN 0.951 nan 8.150 nan 0.000 0.497 -1 I N -0.369 120.185 120.570 -0.027 0.000 2.480 -1 I HA 0.057 4.227 4.170 0.001 0.000 0.251 -1 I C 0.318 176.415 176.117 -0.033 0.000 1.124 -1 I CA 1.044 62.330 61.300 -0.024 0.000 1.444 -1 I CB -0.105 37.886 38.000 -0.015 0.000 1.098 -1 I HN 0.358 nan 8.210 nan 0.000 0.428 0 S N 2.248 117.926 115.700 -0.036 0.000 2.451 0 S HA 0.682 5.153 4.470 0.001 0.000 0.301 0 S C -0.292 174.271 174.600 -0.061 0.000 1.116 0 S CA -0.412 57.762 58.200 -0.043 0.000 1.093 0 S CB 1.879 65.061 63.200 -0.029 0.000 1.017 0 S HN 0.235 nan 8.310 nan 0.000 0.482 1 I N 3.149 123.667 120.570 -0.087 0.000 2.534 1 I HA 0.355 4.526 4.170 0.001 0.000 0.286 1 I C -0.148 175.890 176.117 -0.132 0.000 1.094 1 I CA -0.385 60.844 61.300 -0.119 0.000 1.055 1 I CB 2.261 40.160 38.000 -0.169 0.000 1.225 1 I HN 0.665 nan 8.210 nan 0.000 0.435 2 T N 1.330 115.819 114.554 -0.109 0.000 2.907 2 T HA 0.601 4.951 4.350 0.001 0.000 0.290 2 T C -0.514 174.112 174.700 -0.123 0.000 1.066 2 T CA -0.630 61.415 62.100 -0.092 0.000 1.012 2 T CB 1.889 70.749 68.868 -0.014 0.000 1.184 2 T HN 0.484 nan 8.240 nan 0.000 0.522 3 c N 2.566 121.093 118.600 -0.122 0.000 2.349 3 c HA 0.805 5.376 4.570 0.001 0.000 0.361 3 c C -1.742 172.419 174.090 0.119 0.000 1.189 3 c CA -1.097 55.117 56.329 -0.192 0.000 2.155 3 c CB 1.154 43.157 42.510 -0.845 0.000 2.336 3 c HN 0.853 nan 8.230 nan 0.000 0.540 4 P HA 0.342 nan 4.420 nan 0.000 0.293 4 P C -2.871 174.695 177.300 0.443 0.000 1.304 4 P CA -1.256 61.965 63.100 0.202 0.000 0.767 4 P CB -0.773 31.018 31.700 0.152 0.000 1.247 5 P HA 0.187 nan 4.420 nan 0.000 0.265 5 P C -2.214 175.247 177.300 0.269 0.000 1.193 5 P CA -0.400 62.870 63.100 0.283 0.000 0.765 5 P CB -1.297 30.470 31.700 0.112 0.000 0.823 6 P HA 0.106 nan 4.420 nan 0.000 0.272 6 P C 0.123 177.453 177.300 0.049 0.000 1.223 6 P CA -0.169 62.872 63.100 -0.099 0.000 0.784 6 P CB 0.211 31.535 31.700 -0.626 0.000 0.923 7 M N -0.351 119.332 119.600 0.139 0.000 2.207 7 M HA 0.232 4.712 4.480 0.001 0.000 0.311 7 M C 0.226 176.597 176.300 0.119 0.000 1.127 7 M CA 0.248 55.613 55.300 0.110 0.000 1.181 7 M CB 0.181 32.839 32.600 0.096 0.000 1.409 7 M HN 0.073 nan 8.290 nan 0.000 0.461 8 S N 1.113 116.832 115.700 0.032 0.000 2.528 8 S HA 0.388 4.858 4.470 0.001 0.000 0.277 8 S C -0.608 173.925 174.600 -0.112 0.000 1.297 8 S CA -0.722 57.473 58.200 -0.009 0.000 1.052 8 S CB 0.358 63.527 63.200 -0.052 0.000 0.917 8 S HN 0.493 nan 8.310 nan 0.000 0.492 9 V N 5.740 125.541 119.914 -0.188 0.000 2.370 9 V HA 0.293 4.413 4.120 0.001 0.000 0.283 9 V C 0.508 176.464 176.094 -0.229 0.000 1.023 9 V CA -0.775 61.331 62.300 -0.324 0.000 0.857 9 V CB 1.456 32.897 31.823 -0.637 0.000 0.985 9 V HN 0.898 nan 8.190 nan 0.000 0.443 10 E N 3.681 123.733 120.200 -0.247 0.000 2.652 10 E HA -0.094 4.256 4.350 0.001 0.000 0.255 10 E C 0.375 176.762 176.600 -0.355 0.000 0.952 10 E CA 0.653 56.840 56.400 -0.354 0.000 0.947 10 E CB -0.064 29.419 29.700 -0.362 0.000 0.912 10 E HN 0.866 nan 8.360 nan 0.000 0.489 11 H N -0.669 118.216 119.070 -0.307 0.000 2.958 11 H HA -0.237 4.320 4.556 0.001 0.000 0.274 11 H C -0.598 174.539 175.328 -0.319 0.000 1.184 11 H CA 0.308 56.051 56.048 -0.509 0.000 1.143 11 H CB -1.152 28.005 29.762 -1.008 0.000 1.297 11 H HN 0.462 nan 8.280 nan 0.000 0.356 12 A N -0.038 122.725 122.820 -0.094 0.000 2.515 12 A HA 0.665 4.985 4.320 0.001 0.000 0.296 12 A C -0.837 176.754 177.584 0.013 0.000 1.094 12 A CA -0.660 51.377 52.037 0.000 0.000 0.718 12 A CB 2.161 21.174 19.000 0.021 0.000 1.307 12 A HN 0.194 nan 8.150 nan 0.000 0.408 13 D N -0.224 120.195 120.400 0.031 0.000 2.523 13 D HA 0.684 5.324 4.640 0.001 0.000 0.236 13 D C -1.530 174.628 176.300 -0.237 0.000 1.094 13 D CA -0.025 53.862 54.000 -0.188 0.000 0.942 13 D CB 2.421 43.026 40.800 -0.325 0.000 1.447 13 D HN 0.536 nan 8.370 nan 0.000 0.479 14 I N -0.059 120.152 120.570 -0.598 0.000 2.722 14 I HA 0.344 4.514 4.170 0.001 0.000 0.292 14 I C -1.655 174.112 176.117 -0.583 0.000 1.267 14 I CA -0.600 60.389 61.300 -0.519 0.000 1.036 14 I CB 1.809 39.252 38.000 -0.929 0.000 1.281 14 I HN 0.272 nan 8.210 nan 0.000 0.423 15 W N 7.772 128.925 121.300 -0.244 0.000 2.391 15 W HA 0.430 5.090 4.660 0.001 0.000 0.312 15 W C -0.926 175.453 176.519 -0.233 0.000 1.003 15 W CA -0.706 56.532 57.345 -0.177 0.000 1.375 15 W CB 1.837 31.232 29.460 -0.109 0.000 1.253 15 W HN 0.128 nan 8.180 nan 0.000 0.416 16 V N 4.794 124.622 119.914 -0.143 0.000 2.508 16 V HA 0.011 4.131 4.120 0.001 0.000 0.281 16 V C 1.106 177.104 176.094 -0.160 0.000 1.041 16 V CA 0.471 62.569 62.300 -0.337 0.000 1.016 16 V CB 1.406 32.772 31.823 -0.762 0.000 0.984 16 V HN 0.505 nan 8.190 nan 0.000 0.478 17 K N 2.395 122.730 120.400 -0.109 0.000 2.137 17 K HA 0.105 4.426 4.320 0.001 0.000 0.202 17 K C 0.698 177.295 176.600 -0.005 0.000 1.052 17 K CA 0.681 56.955 56.287 -0.021 0.000 0.961 17 K CB 0.312 32.810 32.500 -0.004 0.000 0.741 17 K HN 0.577 nan 8.250 nan 0.000 0.452 18 S N -0.861 114.807 115.700 -0.052 0.000 2.546 18 S HA 0.302 4.773 4.470 0.001 0.000 0.272 18 S C -0.840 173.776 174.600 0.026 0.000 1.140 18 S CA -0.783 57.438 58.200 0.034 0.000 0.920 18 S CB 0.699 63.938 63.200 0.065 0.000 1.083 18 S HN 0.179 nan 8.310 nan 0.000 0.476 19 Y N 2.036 122.432 120.300 0.161 0.000 2.458 19 Y HA 0.386 4.936 4.550 0.000 0.000 0.256 19 Y C 1.419 177.288 175.900 -0.051 0.000 1.159 19 Y CA -0.186 58.005 58.100 0.152 0.000 1.261 19 Y CB 0.574 39.115 38.460 0.135 0.000 1.119 19 Y HN 0.478 nan 8.280 nan 0.000 0.524 20 S N 0.684 116.420 115.700 0.061 0.000 2.600 20 S HA 0.170 4.640 4.470 0.001 0.000 0.265 20 S C -0.291 174.214 174.600 -0.159 0.000 1.325 20 S CA -0.662 57.513 58.200 -0.041 0.000 1.002 20 S CB 0.473 63.670 63.200 -0.005 0.000 0.921 20 S HN 0.225 nan 8.310 nan 0.000 0.554 21 L N 3.167 124.244 121.223 -0.243 0.000 2.490 21 L HA 0.090 4.430 4.340 0.001 0.000 0.274 21 L C -0.340 176.333 176.870 -0.328 0.000 1.201 21 L CA 0.865 55.431 54.840 -0.456 0.000 0.869 21 L CB -0.728 40.956 42.059 -0.625 0.000 1.123 21 L HN 0.755 nan 8.230 nan 0.000 0.484 22 Y N 1.011 121.231 120.300 -0.133 0.000 4.936 22 Y HA -0.248 4.303 4.550 0.001 0.000 0.260 22 Y C 1.178 177.061 175.900 -0.028 0.000 0.928 22 Y CA 0.733 58.789 58.100 -0.074 0.000 1.869 22 Y CB -2.385 36.047 38.460 -0.047 0.000 1.344 22 Y HN 0.727 nan 8.280 nan 0.000 0.521 23 S N 2.186 117.938 115.700 0.085 0.000 2.552 23 S HA 0.318 4.789 4.470 0.001 0.000 0.289 23 S C 0.613 175.340 174.600 0.213 0.000 1.304 23 S CA -0.443 57.835 58.200 0.130 0.000 1.063 23 S CB 0.333 63.616 63.200 0.139 0.000 0.848 23 S HN 0.319 nan 8.310 nan 0.000 0.499 24 R N 3.621 124.223 120.500 0.170 0.000 2.474 24 R HA 0.654 4.994 4.340 0.001 0.000 0.295 24 R C -0.659 175.709 176.300 0.113 0.000 0.980 24 R CA -0.941 55.261 56.100 0.169 0.000 0.934 24 R CB 0.900 31.266 30.300 0.110 0.000 1.101 24 R HN 0.538 nan 8.270 nan 0.000 0.469 25 E N 1.672 121.909 120.200 0.062 0.000 2.456 25 E HA 0.488 4.839 4.350 0.001 0.000 0.276 25 E C -0.910 175.633 176.600 -0.095 0.000 0.981 25 E CA -1.008 55.337 56.400 -0.092 0.000 0.814 25 E CB 2.691 32.186 29.700 -0.341 0.000 1.382 25 E HN 0.448 nan 8.360 nan 0.000 0.459 26 R N 0.574 120.991 120.500 -0.139 0.000 2.564 26 R HA 0.356 4.696 4.340 0.001 0.000 0.284 26 R C -1.008 175.238 176.300 -0.090 0.000 1.031 26 R CA -0.599 55.473 56.100 -0.047 0.000 0.904 26 R CB 1.421 31.735 30.300 0.023 0.000 1.199 26 R HN 0.414 nan 8.270 nan 0.000 0.443 27 Y N 2.398 122.672 120.300 -0.043 0.000 2.379 27 Y HA 0.267 4.818 4.550 0.001 0.000 0.337 27 Y C 0.664 176.583 175.900 0.032 0.000 1.238 27 Y CA 0.098 58.180 58.100 -0.030 0.000 1.405 27 Y CB 0.740 39.165 38.460 -0.058 0.000 1.310 27 Y HN 0.345 nan 8.280 nan 0.000 0.569 28 I N 1.992 122.702 120.570 0.233 0.000 2.447 28 I HA 0.242 4.413 4.170 0.001 0.000 0.287 28 I C -0.819 175.404 176.117 0.178 0.000 1.023 28 I CA -0.421 61.002 61.300 0.203 0.000 1.083 28 I CB 1.059 39.219 38.000 0.266 0.000 1.245 28 I HN 0.593 nan 8.210 nan 0.000 0.434 29 c N 4.841 123.526 118.600 0.142 0.000 2.634 29 c HA 0.030 4.600 4.570 0.001 0.000 0.417 29 c C 1.079 175.256 174.090 0.145 0.000 1.334 29 c CA -0.338 56.065 56.329 0.123 0.000 1.829 29 c CB -1.225 41.371 42.510 0.144 0.000 2.665 29 c HN 0.750 nan 8.230 nan 0.000 0.614 30 N N 0.940 119.705 118.700 0.107 0.000 2.371 30 N HA 0.085 4.826 4.740 0.001 0.000 0.243 30 N C 0.052 175.714 175.510 0.253 0.000 1.287 30 N CA -0.198 52.944 53.050 0.153 0.000 0.911 30 N CB 0.305 38.840 38.487 0.079 0.000 1.142 30 N HN 0.731 nan 8.380 nan 0.000 0.451 31 S N -0.188 115.635 115.700 0.205 0.000 2.593 31 S HA 0.142 4.612 4.470 0.001 0.000 0.300 31 S C 1.288 176.007 174.600 0.197 0.000 1.267 31 S CA 0.905 59.204 58.200 0.166 0.000 1.065 31 S CB -0.611 62.658 63.200 0.114 0.000 0.807 31 S HN 0.808 nan 8.310 nan 0.000 0.499 32 G N 3.427 112.258 108.800 0.052 0.000 2.179 32 G HA2 -0.242 3.719 3.960 0.001 0.000 0.260 32 G HA3 -0.242 3.719 3.960 0.001 0.000 0.260 32 G C -0.014 174.641 174.900 -0.408 0.000 0.977 32 G CA 0.318 45.315 45.100 -0.172 0.000 0.641 32 G HN 0.632 nan 8.290 nan 0.000 0.533 33 F N 0.073 119.992 119.950 -0.051 0.000 2.561 33 F HA 0.815 5.342 4.527 0.000 0.000 0.321 33 F C 0.381 176.171 175.800 -0.017 0.000 1.065 33 F CA -1.024 56.945 58.000 -0.052 0.000 0.934 33 F CB 1.934 40.898 39.000 -0.060 0.000 1.215 33 F HN -0.242 nan 8.300 nan 0.000 0.471 34 K N 0.848 121.344 120.400 0.159 0.000 2.435 34 K HA 0.367 4.688 4.320 0.001 0.000 0.251 34 K C -0.869 175.793 176.600 0.103 0.000 0.954 34 K CA -1.056 55.291 56.287 0.100 0.000 0.820 34 K CB 2.510 35.036 32.500 0.044 0.000 1.292 34 K HN 0.651 nan 8.250 nan 0.000 0.436 35 R N 2.049 122.597 120.500 0.080 0.000 2.449 35 R HA 0.006 4.347 4.340 0.001 0.000 0.296 35 R C -0.038 176.294 176.300 0.054 0.000 1.047 35 R CA 0.167 56.307 56.100 0.067 0.000 1.018 35 R CB 0.509 30.844 30.300 0.058 0.000 0.962 35 R HN 0.433 nan 8.270 nan 0.000 0.428 36 K N 3.411 123.841 120.400 0.050 0.000 2.368 36 K HA 0.109 4.429 4.320 0.001 0.000 0.282 36 K C -0.620 175.998 176.600 0.031 0.000 1.035 36 K CA -0.134 56.177 56.287 0.040 0.000 0.973 36 K CB 0.786 33.309 32.500 0.038 0.000 0.957 36 K HN 0.711 nan 8.250 nan 0.000 0.474 37 A N 3.032 125.868 122.820 0.027 0.000 2.511 37 A HA 0.354 4.674 4.320 0.001 0.000 0.242 37 A C 1.182 178.779 177.584 0.021 0.000 1.069 37 A CA 0.742 52.792 52.037 0.023 0.000 0.763 37 A CB -0.395 18.617 19.000 0.020 0.000 1.001 37 A HN 1.120 nan 8.150 nan 0.000 0.498 38 G N 1.360 110.173 108.800 0.021 0.000 2.225 38 G HA2 -0.172 3.789 3.960 0.001 0.000 0.254 38 G HA3 -0.172 3.789 3.960 0.001 0.000 0.254 38 G C 0.576 175.488 174.900 0.020 0.000 0.988 38 G CA 1.134 46.245 45.100 0.019 0.000 0.625 38 G HN 2.189 nan 8.290 nan 0.000 0.527 39 T N -1.636 112.932 114.554 0.022 0.000 2.929 39 T HA 0.717 5.067 4.350 0.001 0.000 0.284 39 T C -0.059 174.657 174.700 0.027 0.000 1.014 39 T CA 0.428 62.541 62.100 0.021 0.000 1.051 39 T CB 2.186 71.064 68.868 0.016 0.000 1.028 39 T HN 1.023 nan 8.240 nan 0.000 0.485 40 S N 0.433 116.150 115.700 0.029 0.000 2.472 40 S HA 0.446 4.916 4.470 0.001 0.000 0.303 40 S C 1.152 175.782 174.600 0.051 0.000 1.099 40 S CA -0.318 57.907 58.200 0.041 0.000 1.077 40 S CB 1.095 64.322 63.200 0.044 0.000 1.031 40 S HN 0.959 nan 8.310 nan 0.000 0.487 41 S N 4.318 120.060 115.700 0.071 0.000 2.575 41 S HA 0.145 4.616 4.470 0.001 0.000 0.215 41 S C 0.523 175.218 174.600 0.157 0.000 0.966 41 S CA -0.304 57.964 58.200 0.113 0.000 0.911 41 S CB -0.464 62.807 63.200 0.118 0.000 0.780 41 S HN 0.639 nan 8.310 nan 0.000 0.514 42 L N 2.908 124.200 121.223 0.114 0.000 2.490 42 L HA 0.449 4.789 4.340 0.001 0.000 0.274 42 L C 0.011 176.978 176.870 0.163 0.000 1.201 42 L CA 0.981 55.891 54.840 0.116 0.000 0.869 42 L CB 0.830 42.943 42.059 0.090 0.000 1.123 42 L HN 0.218 nan 8.230 nan 0.000 0.484 43 T N 4.472 119.127 114.554 0.169 0.000 2.893 43 T HA 0.556 4.906 4.350 0.001 0.000 0.293 43 T C -0.878 174.017 174.700 0.326 0.000 1.027 43 T CA -0.568 61.680 62.100 0.247 0.000 0.988 43 T CB 0.767 69.798 68.868 0.271 0.000 1.043 43 T HN 0.785 nan 8.240 nan 0.000 0.461 44 E N 1.662 122.090 120.200 0.379 0.000 2.256 44 E HA 0.411 4.761 4.350 0.001 0.000 0.267 44 E C -0.959 175.776 176.600 0.224 0.000 0.892 44 E CA -0.816 55.788 56.400 0.339 0.000 0.775 44 E CB 1.931 31.741 29.700 0.184 0.000 1.207 44 E HN 0.669 nan 8.360 nan 0.000 0.420 45 c N 3.996 122.522 118.600 -0.123 0.000 2.464 45 c HA 0.462 5.032 4.570 0.001 0.000 0.370 45 c C 0.143 174.004 174.090 -0.381 0.000 1.267 45 c CA -0.232 55.693 56.329 -0.674 0.000 1.781 45 c CB -1.731 40.144 42.510 -1.059 0.000 2.431 45 c HN 0.485 nan 8.230 nan 0.000 0.556 46 V N 5.495 125.136 119.914 -0.454 0.000 3.155 46 V HA 0.628 4.748 4.120 0.001 0.000 0.313 46 V C -0.729 175.126 176.094 -0.398 0.000 1.162 46 V CA -1.065 61.047 62.300 -0.313 0.000 1.048 46 V CB 1.773 33.499 31.823 -0.161 0.000 1.092 46 V HN 0.756 nan 8.190 nan 0.000 0.447 47 L N 2.455 123.555 121.223 -0.206 0.000 2.287 47 L HA 0.480 4.820 4.340 0.001 0.000 0.287 47 L C -0.061 176.818 176.870 0.015 0.000 1.022 47 L CA -0.379 54.386 54.840 -0.124 0.000 0.814 47 L CB 1.390 43.386 42.059 -0.105 0.000 1.217 47 L HN 0.930 nan 8.230 nan 0.000 0.420 48 N N 3.731 122.500 118.700 0.115 0.000 2.427 48 N HA -0.043 4.698 4.740 0.001 0.000 0.269 48 N C 0.552 176.095 175.510 0.056 0.000 1.235 48 N CA 0.379 53.511 53.050 0.137 0.000 0.934 48 N CB 1.061 39.628 38.487 0.133 0.000 1.121 48 N HN 0.534 nan 8.380 nan 0.000 0.480 49 K N 2.774 123.202 120.400 0.047 0.000 2.296 49 K HA 0.096 4.416 4.320 0.001 0.000 0.200 49 K C 1.679 178.290 176.600 0.019 0.000 1.048 49 K CA 0.834 57.137 56.287 0.026 0.000 0.966 49 K CB 0.103 32.621 32.500 0.030 0.000 0.754 49 K HN 0.613 nan 8.250 nan 0.000 0.466 50 A N 0.405 123.238 122.820 0.021 0.000 1.902 50 A HA -0.150 4.170 4.320 0.001 0.000 0.217 50 A C 2.059 179.647 177.584 0.007 0.000 1.181 50 A CA 2.176 54.220 52.037 0.012 0.000 0.623 50 A CB -0.741 18.265 19.000 0.011 0.000 0.818 50 A HN 0.421 nan 8.150 nan 0.000 0.443 51 T N -4.999 109.561 114.554 0.009 0.000 3.040 51 T HA 0.152 4.502 4.350 0.001 0.000 0.250 51 T C 0.766 175.465 174.700 -0.000 0.000 1.058 51 T CA 0.475 62.577 62.100 0.003 0.000 0.988 51 T CB -0.151 68.718 68.868 0.002 0.000 0.993 51 T HN 0.490 nan 8.240 nan 0.000 0.519 52 N N 0.337 119.037 118.700 -0.001 0.000 2.753 52 N HA -0.145 4.595 4.740 0.001 0.000 0.251 52 N C -0.773 174.724 175.510 -0.022 0.000 1.097 52 N CA 0.504 53.546 53.050 -0.014 0.000 0.786 52 N CB -1.104 37.372 38.487 -0.018 0.000 1.137 52 N HN 0.382 nan 8.380 nan 0.000 0.566 53 V N 0.968 120.879 119.914 -0.005 0.000 2.398 53 V HA 0.663 4.783 4.120 0.001 0.000 0.286 53 V C 0.639 176.739 176.094 0.010 0.000 1.026 53 V CA -0.384 61.912 62.300 -0.006 0.000 0.868 53 V CB 1.565 33.389 31.823 0.003 0.000 0.982 53 V HN 0.286 nan 8.190 nan 0.000 0.443 54 A N 5.291 128.076 122.820 -0.058 0.000 2.340 54 A HA 0.735 5.055 4.320 0.001 0.000 0.268 54 A C -0.103 177.428 177.584 -0.089 0.000 1.100 54 A CA -0.226 51.726 52.037 -0.141 0.000 0.803 54 A CB 0.265 19.100 19.000 -0.275 0.000 1.043 54 A HN 1.108 nan 8.150 nan 0.000 0.488 55 H N -1.134 117.815 119.070 -0.202 0.000 3.016 55 H HA 0.413 4.969 4.556 0.001 0.000 0.362 55 H C -1.762 173.437 175.328 -0.215 0.000 1.233 55 H CA -1.109 54.849 56.048 -0.149 0.000 1.124 55 H CB 0.387 30.141 29.762 -0.013 0.000 1.850 55 H HN 0.664 nan 8.280 nan 0.000 0.549 56 W N 2.034 123.395 121.300 0.101 0.000 2.218 56 W HA 0.291 4.951 4.660 0.001 0.000 0.326 56 W C 0.808 177.429 176.519 0.170 0.000 1.276 56 W CA -0.106 57.282 57.345 0.071 0.000 1.210 56 W CB 0.946 30.475 29.460 0.114 0.000 1.143 56 W HN 0.648 nan 8.180 nan 0.000 0.563 57 T N -0.577 114.180 114.554 0.338 0.000 2.926 57 T HA 0.171 4.521 4.350 0.001 0.000 0.307 57 T C 0.247 175.111 174.700 0.273 0.000 1.059 57 T CA -0.772 61.497 62.100 0.282 0.000 1.122 57 T CB 0.631 69.614 68.868 0.191 0.000 0.972 57 T HN 0.328 nan 8.240 nan 0.000 0.545 58 T N 5.556 120.226 114.554 0.194 0.000 2.779 58 T HA 0.336 4.686 4.350 0.001 0.000 0.296 58 T C -1.791 172.953 174.700 0.073 0.000 0.938 58 T CA -0.716 61.451 62.100 0.112 0.000 1.119 58 T CB 0.245 69.152 68.868 0.064 0.000 0.891 58 T HN 0.623 nan 8.240 nan 0.000 0.526 59 P HA 0.187 nan 4.420 nan 0.000 0.274 59 P C 0.636 177.923 177.300 -0.022 0.000 1.231 59 P CA -0.509 62.603 63.100 0.019 0.000 0.790 59 P CB 0.856 32.553 31.700 -0.006 0.000 0.951 60 S N 1.187 116.888 115.700 0.001 0.000 2.561 60 S HA -0.039 4.432 4.470 0.001 0.000 0.225 60 S C 1.000 175.587 174.600 -0.022 0.000 0.977 60 S CA -0.305 57.891 58.200 -0.006 0.000 0.926 60 S CB -0.773 62.433 63.200 0.010 0.000 0.769 60 S HN 0.421 nan 8.310 nan 0.000 0.533 61 L N 2.588 123.790 121.223 -0.036 0.000 2.640 61 L HA 0.274 4.615 4.340 0.001 0.000 0.280 61 L C -0.108 176.733 176.870 -0.048 0.000 1.229 61 L CA 0.688 55.506 54.840 -0.037 0.000 0.919 61 L CB 0.100 42.123 42.059 -0.059 0.000 1.168 61 L HN 0.129 nan 8.230 nan 0.000 0.496 62 K N 4.488 124.882 120.400 -0.011 0.000 2.292 62 K HA 0.472 4.792 4.320 0.001 0.000 0.257 62 K C -1.438 175.187 176.600 0.042 0.000 0.940 62 K CA -0.289 56.001 56.287 0.005 0.000 0.811 62 K CB 1.225 33.736 32.500 0.018 0.000 1.120 62 K HN 0.689 nan 8.250 nan 0.000 0.428 63 c N 6.431 125.069 118.600 0.063 0.000 2.285 63 c HA 0.568 5.138 4.570 0.001 0.000 0.335 63 c C 0.248 174.477 174.090 0.231 0.000 1.267 63 c CA -1.000 55.408 56.329 0.132 0.000 1.762 63 c CB -1.472 41.092 42.510 0.090 0.000 2.365 63 c HN 0.822 nan 8.230 nan 0.000 0.527 64 I N 0.840 121.543 120.570 0.221 0.000 2.750 64 I HA 0.632 4.803 4.170 0.001 0.000 0.308 64 I C 0.175 176.383 176.117 0.152 0.000 1.016 64 I CA -0.801 60.615 61.300 0.192 0.000 1.098 64 I CB 0.659 38.709 38.000 0.085 0.000 1.279 64 I HN 0.349 nan 8.210 nan 0.000 0.454 65 R N 2.493 122.971 120.500 -0.036 0.000 2.523 65 R HA -0.049 4.291 4.340 0.001 0.000 0.281 65 R C -0.378 175.783 176.300 -0.231 0.000 0.969 65 R CA 0.142 56.017 56.100 -0.376 0.000 1.093 65 R CB -0.296 29.815 30.300 -0.315 0.000 0.917 65 R HN 0.699 nan 8.270 nan 0.000 0.408 66 D N 5.252 125.479 120.400 -0.288 0.000 2.570 66 D HA -0.051 4.589 4.640 0.001 0.000 0.243 66 D C -1.141 175.062 176.300 -0.161 0.000 1.171 66 D CA -1.235 52.662 54.000 -0.171 0.000 0.879 66 D CB 0.864 41.561 40.800 -0.172 0.000 1.143 66 D HN 0.253 nan 8.370 nan 0.000 0.511 67 P HA -0.165 nan 4.420 nan 0.000 0.216 67 P C 0.961 178.186 177.300 -0.126 0.000 1.150 67 P CA 1.138 64.190 63.100 -0.079 0.000 0.837 67 P CB 0.113 31.800 31.700 -0.022 0.000 0.786 68 A N -0.264 122.478 122.820 -0.128 0.000 2.015 68 A HA -0.067 4.254 4.320 0.001 0.000 0.219 68 A C 2.344 179.640 177.584 -0.480 0.000 1.163 68 A CA 1.049 52.984 52.037 -0.170 0.000 0.646 68 A CB -1.273 17.691 19.000 -0.059 0.000 0.806 68 A HN 0.148 nan 8.150 nan 0.000 0.448 69 L N -1.171 119.822 121.223 -0.383 0.000 2.249 69 L HA 0.059 4.399 4.340 0.001 0.000 0.207 69 L C 0.940 177.547 176.870 -0.437 0.000 1.090 69 L CA 0.396 54.998 54.840 -0.396 0.000 0.802 69 L CB -0.015 41.893 42.059 -0.251 0.000 0.947 69 L HN 0.117 nan 8.230 nan 0.000 0.453 70 V N 1.496 121.196 119.914 -0.355 0.000 3.021 70 V HA 0.046 4.167 4.120 0.001 0.000 0.385 70 V C 0.130 176.172 176.094 -0.087 0.000 1.303 70 V CA -0.193 61.986 62.300 -0.202 0.000 1.471 70 V CB -1.409 30.315 31.823 -0.165 0.000 1.419 70 V HN 0.458 nan 8.190 nan 0.000 0.551 71 H N -1.401 117.645 119.070 -0.041 0.000 3.436 71 H HA 0.604 5.160 4.556 0.001 0.000 0.312 71 H C 0.240 175.553 175.328 -0.024 0.000 1.675 71 H CA -1.118 54.912 56.048 -0.030 0.000 1.361 71 H CB 0.134 29.881 29.762 -0.026 0.000 1.731 71 H HN 0.221 nan 8.280 nan 0.000 0.732 72 Q N 0.000 119.863 119.800 0.106 0.000 2.315 72 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 72 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 72 Q CB 0.000 28.699 28.738 -0.065 0.000 1.108 72 Q HN 0.000 nan 8.270 nan 0.000 0.481