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 2z4l_1_Z DATA FIRST_RESID 2 DATA SEQUENCE SRVCQVTGKR PVTGNNRSHA LNATKRRFLP NLHSHRFWVE SEKRFVTLRV DATA SEQUENCE SAKGMRVIDK KGIDTVLAEL RARGEKY 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 S HA 0.000 nan 4.470 nan 0.000 0.000 2 S C 0.000 174.606 174.600 0.009 0.000 0.000 2 S CA 0.000 58.207 58.200 0.011 0.000 0.000 2 S CB 0.000 63.207 63.200 0.012 0.000 0.000 3 R N 0.593 121.097 120.500 0.008 0.000 3.405 3 R HA -0.160 4.180 4.340 -0.000 0.000 0.258 3 R C -0.672 175.632 176.300 0.005 0.000 1.030 3 R CA 1.010 57.112 56.100 0.003 0.000 0.691 3 R CB -2.060 28.242 30.300 0.003 0.000 1.093 3 R HN 0.272 nan 8.270 nan 0.000 0.448 4 V N -0.497 119.422 119.914 0.009 0.000 2.435 4 V HA 0.062 4.182 4.120 -0.000 0.000 0.290 4 V C 1.726 177.826 176.094 0.010 0.000 1.030 4 V CA -0.452 61.853 62.300 0.010 0.000 0.881 4 V CB 1.579 33.409 31.823 0.012 0.000 0.983 4 V HN 0.542 nan 8.190 nan 0.000 0.445 5 C N 2.972 122.276 119.300 0.007 0.000 2.397 5 C HA -0.228 4.232 4.460 -0.000 0.000 0.282 5 C C 2.500 177.496 174.990 0.010 0.000 1.252 5 C CA 2.154 61.176 59.018 0.007 0.000 1.811 5 C CB -1.361 26.380 27.740 0.003 0.000 2.027 5 C HN 1.221 nan 8.230 nan 0.000 0.503 6 Q N -2.252 117.553 119.800 0.008 0.000 2.451 6 Q HA -0.337 4.003 4.340 -0.000 0.000 0.176 6 Q C 1.326 177.319 176.000 -0.012 0.000 2.730 6 Q CA 2.493 58.300 55.803 0.007 0.000 0.574 6 Q CB -1.704 27.047 28.738 0.021 0.000 0.548 6 Q HN 0.616 nan 8.270 nan 0.000 0.607 7 V N 0.011 119.913 119.914 -0.021 0.000 2.599 7 V HA 0.054 4.174 4.120 -0.000 0.000 0.245 7 V C 1.694 177.766 176.094 -0.037 0.000 1.046 7 V CA 2.429 64.700 62.300 -0.048 0.000 1.065 7 V CB 0.418 32.201 31.823 -0.067 0.000 0.703 7 V HN 0.729 nan 8.190 nan 0.000 0.464 8 T N -3.591 110.950 114.554 -0.021 0.000 3.091 8 T HA 0.318 4.668 4.350 -0.000 0.000 0.277 8 T C 1.389 176.083 174.700 -0.010 0.000 0.996 8 T CA 0.796 62.885 62.100 -0.017 0.000 0.897 8 T CB 0.319 69.179 68.868 -0.013 0.000 1.109 8 T HN 1.377 nan 8.240 nan 0.000 0.534 9 G N 2.155 110.951 108.800 -0.006 0.000 2.258 9 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.274 9 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.274 9 G C -0.072 174.829 174.900 0.002 0.000 1.021 9 G CA 0.504 45.604 45.100 -0.001 0.000 0.798 9 G HN 0.815 nan 8.290 nan 0.000 0.507 10 K N 0.496 120.898 120.400 0.002 0.000 2.363 10 K HA 0.346 4.666 4.320 -0.000 0.000 0.289 10 K C 1.092 177.698 176.600 0.010 0.000 1.063 10 K CA -0.281 56.009 56.287 0.005 0.000 0.967 10 K CB 0.220 32.722 32.500 0.002 0.000 0.987 10 K HN 0.459 nan 8.250 nan 0.000 0.473 11 R N 3.475 123.984 120.500 0.016 0.000 2.700 11 R HA 0.407 4.747 4.340 -0.000 0.000 0.253 11 R C -2.278 174.042 176.300 0.034 0.000 1.091 11 R CA -1.981 54.131 56.100 0.020 0.000 1.104 11 R CB 0.561 30.872 30.300 0.019 0.000 1.202 11 R HN 0.522 nan 8.270 nan 0.000 0.532 12 P HA 0.072 nan 4.420 nan 0.000 0.287 12 P C -0.485 176.857 177.300 0.070 0.000 1.294 12 P CA -0.251 62.884 63.100 0.058 0.000 0.776 12 P CB 1.110 32.833 31.700 0.038 0.000 0.889 13 V N 1.258 121.247 119.914 0.125 0.000 2.837 13 V HA 0.732 4.852 4.120 -0.000 0.000 0.310 13 V C 0.600 176.768 176.094 0.124 0.000 1.059 13 V CA -0.603 61.780 62.300 0.138 0.000 1.004 13 V CB 1.116 33.051 31.823 0.186 0.000 1.045 13 V HN 0.699 nan 8.190 nan 0.000 0.465 14 T N 0.149 114.740 114.554 0.062 0.000 2.944 14 T HA 0.924 5.274 4.350 -0.000 0.000 0.284 14 T C 0.090 174.768 174.700 -0.037 0.000 1.010 14 T CA 0.178 62.251 62.100 -0.045 0.000 1.025 14 T CB 1.369 70.213 68.868 -0.039 0.000 1.079 14 T HN 1.811 nan 8.240 nan 0.000 0.516 15 G N 1.198 109.888 108.800 -0.184 0.000 2.570 15 G HA2 0.523 4.483 3.960 -0.000 0.000 0.310 15 G HA3 0.523 4.483 3.960 -0.000 0.000 0.310 15 G C -1.878 172.936 174.900 -0.143 0.000 1.266 15 G CA -0.938 44.099 45.100 -0.105 0.000 0.825 15 G HN 0.815 nan 8.290 nan 0.000 0.483 16 N N 0.110 118.769 118.700 -0.070 0.000 2.292 16 N HA 0.375 5.115 4.740 -0.000 0.000 0.303 16 N C 0.464 175.949 175.510 -0.042 0.000 1.140 16 N CA -0.903 52.114 53.050 -0.056 0.000 0.788 16 N CB 1.949 40.429 38.487 -0.012 0.000 1.361 16 N HN 0.388 nan 8.380 nan 0.000 0.489 17 N N 0.653 119.329 118.700 -0.040 0.000 2.354 17 N HA -0.060 4.680 4.740 -0.000 0.000 0.179 17 N C -0.025 175.497 175.510 0.019 0.000 1.021 17 N CA 0.333 53.376 53.050 -0.012 0.000 0.887 17 N CB -0.019 38.457 38.487 -0.018 0.000 0.974 17 N HN 0.496 nan 8.380 nan 0.000 0.437 18 R N 1.575 122.082 120.500 0.012 0.000 3.158 18 R HA -0.168 4.172 4.340 -0.000 0.000 0.244 18 R C -0.135 176.179 176.300 0.024 0.000 0.900 18 R CA 0.450 56.560 56.100 0.016 0.000 0.618 18 R CB -1.654 28.662 30.300 0.025 0.000 1.061 18 R HN 0.322 nan 8.270 nan 0.000 0.471 19 S N -0.719 114.997 115.700 0.027 0.000 2.612 19 S HA 0.001 4.471 4.470 -0.000 0.000 0.253 19 S C 0.711 175.349 174.600 0.064 0.000 1.346 19 S CA -0.086 58.146 58.200 0.052 0.000 0.976 19 S CB 0.434 63.665 63.200 0.051 0.000 0.949 19 S HN 0.586 nan 8.310 nan 0.000 0.584 20 H N 0.404 119.479 119.070 0.009 0.000 2.964 20 H HA 0.325 4.881 4.556 -0.000 0.000 0.368 20 H C 1.402 176.734 175.328 0.007 0.000 1.212 20 H CA 1.592 57.645 56.048 0.008 0.000 1.421 20 H CB -0.166 29.601 29.762 0.007 0.000 1.385 20 H HN 1.331 nan 8.280 nan 0.000 0.614 21 A N 1.974 124.447 122.820 -0.578 0.000 2.979 21 A HA -0.225 4.095 4.320 -0.000 0.000 0.260 21 A C 0.895 178.390 177.584 -0.148 0.000 1.282 21 A CA 0.793 52.662 52.037 -0.280 0.000 0.971 21 A CB -2.551 16.413 19.000 -0.059 0.000 1.124 21 A HN 1.070 nan 8.150 nan 0.000 0.826 22 L N -2.088 119.052 121.223 -0.139 0.000 3.755 22 L HA -0.213 4.127 4.340 -0.000 0.000 0.587 22 L C 0.011 176.859 176.870 -0.037 0.000 1.235 22 L CA 0.775 55.573 54.840 -0.070 0.000 0.876 22 L CB -2.015 40.003 42.059 -0.068 0.000 1.431 22 L HN 0.664 nan 8.230 nan 0.000 0.840 23 N N 1.118 119.806 118.700 -0.020 0.000 2.430 23 N HA 0.690 5.430 4.740 -0.000 0.000 0.292 23 N C 0.219 175.725 175.510 -0.007 0.000 1.051 23 N CA 0.055 53.099 53.050 -0.009 0.000 0.917 23 N CB 1.942 40.430 38.487 0.001 0.000 1.164 23 N HN 0.466 nan 8.380 nan 0.000 0.484 24 A N 1.306 124.121 122.820 -0.009 0.000 2.363 24 A HA 0.587 4.907 4.320 -0.000 0.000 0.270 24 A C -0.165 177.410 177.584 -0.015 0.000 1.121 24 A CA -0.095 51.935 52.037 -0.011 0.000 0.800 24 A CB 0.103 19.096 19.000 -0.011 0.000 1.052 24 A HN 0.653 nan 8.150 nan 0.000 0.493 25 T N 1.003 115.542 114.554 -0.024 0.000 4.096 25 T HA 0.218 4.568 4.350 -0.000 0.000 0.336 25 T C -1.030 173.636 174.700 -0.056 0.000 0.820 25 T CA -1.033 61.047 62.100 -0.033 0.000 0.986 25 T CB 0.448 69.299 68.868 -0.028 0.000 1.077 25 T HN 0.543 nan 8.240 nan 0.000 0.466 26 K N 3.109 123.474 120.400 -0.057 0.000 2.366 26 K HA 0.099 4.419 4.320 -0.000 0.000 0.279 26 K C 0.988 177.521 176.600 -0.111 0.000 1.098 26 K CA 0.065 56.303 56.287 -0.081 0.000 1.087 26 K CB 0.979 33.444 32.500 -0.059 0.000 0.901 26 K HN 0.801 nan 8.250 nan 0.000 0.463 27 R N 2.416 122.808 120.500 -0.181 0.000 2.119 27 R HA 0.081 4.421 4.340 -0.000 0.000 0.202 27 R C -0.116 176.017 176.300 -0.280 0.000 1.114 27 R CA -0.239 55.729 56.100 -0.220 0.000 1.089 27 R CB -0.198 29.946 30.300 -0.260 0.000 1.000 27 R HN 0.684 nan 8.270 nan 0.000 0.487 28 R N 0.520 120.743 120.500 -0.462 0.000 1.108 28 R HA -0.146 4.194 4.340 -0.000 0.000 0.425 28 R C -1.709 174.343 176.300 -0.413 0.000 1.347 28 R CA 0.195 56.049 56.100 -0.410 0.000 1.080 28 R CB -1.717 28.486 30.300 -0.162 0.000 3.248 28 R HN 0.191 nan 8.270 nan 0.000 0.507 29 F N 4.376 124.326 119.950 -0.000 0.000 2.380 29 F HA 0.750 5.277 4.527 -0.000 0.000 0.321 29 F C 0.933 176.731 175.800 -0.004 0.000 1.103 29 F CA -0.713 57.286 58.000 -0.001 0.000 1.067 29 F CB 0.865 39.865 39.000 -0.000 0.000 1.265 29 F HN 0.516 nan 8.300 nan 0.000 0.517 30 L N -1.138 120.199 121.223 0.191 0.000 2.434 30 L HA 0.779 5.119 4.340 -0.000 0.000 0.260 30 L C -2.956 173.952 176.870 0.063 0.000 0.983 30 L CA -2.360 52.537 54.840 0.095 0.000 0.820 30 L CB 1.074 43.163 42.059 0.049 0.000 1.361 30 L HN 0.284 nan 8.230 nan 0.000 0.410 31 P HA 0.123 nan 4.420 nan 0.000 0.272 31 P C -0.082 177.199 177.300 -0.032 0.000 1.243 31 P CA -0.330 62.771 63.100 0.001 0.000 0.803 31 P CB 0.507 32.205 31.700 -0.005 0.000 0.974 32 N N -0.433 118.232 118.700 -0.059 0.000 2.187 32 N HA 0.007 4.747 4.740 -0.000 0.000 0.190 32 N C -0.079 175.236 175.510 -0.325 0.000 1.052 32 N CA 0.615 53.581 53.050 -0.140 0.000 0.863 32 N CB -0.529 37.919 38.487 -0.065 0.000 1.041 32 N HN 0.294 nan 8.380 nan 0.000 0.447 33 L N -0.065 120.999 121.223 -0.265 0.000 0.622 33 L HA -0.228 4.112 4.340 -0.000 0.000 0.357 33 L C -0.111 176.437 176.870 -0.538 0.000 1.005 33 L CA 0.700 55.399 54.840 -0.235 0.000 1.222 33 L CB -0.835 41.155 42.059 -0.115 0.000 0.023 33 L HN 0.541 nan 8.230 nan 0.000 0.106 34 H N -0.084 119.031 119.070 0.075 0.000 3.664 34 H HA 0.141 4.697 4.556 -0.000 0.000 0.265 34 H C 0.376 175.757 175.328 0.088 0.000 1.147 34 H CA 0.436 56.526 56.048 0.069 0.000 1.142 34 H CB 0.626 30.424 29.762 0.061 0.000 1.870 34 H HN 0.851 nan 8.280 nan 0.000 0.820 35 S N 0.869 116.681 115.700 0.185 0.000 3.267 35 S HA -0.256 4.214 4.470 -0.000 0.000 0.389 35 S C -0.137 174.574 174.600 0.184 0.000 0.863 35 S CA 0.704 59.006 58.200 0.170 0.000 1.354 35 S CB -2.073 61.189 63.200 0.102 0.000 1.008 35 S HN 0.665 nan 8.310 nan 0.000 0.602 36 H N 2.364 121.522 119.070 0.146 0.000 2.505 36 H HA 0.632 5.188 4.556 -0.000 0.000 0.355 36 H C 0.628 175.911 175.328 -0.075 0.000 1.179 36 H CA -0.753 55.275 56.048 -0.032 0.000 1.343 36 H CB 0.731 30.371 29.762 -0.203 0.000 1.501 36 H HN 0.520 nan 8.280 nan 0.000 0.569 37 R N 3.931 123.727 120.500 -1.173 0.000 2.196 37 R HA 0.166 4.506 4.340 -0.000 0.000 0.340 37 R C -1.280 174.564 176.300 -0.760 0.000 1.043 37 R CA -0.284 55.338 56.100 -0.797 0.000 0.883 37 R CB -0.419 29.379 30.300 -0.836 0.000 1.078 37 R HN 0.465 nan 8.270 nan 0.000 0.462 38 F N 2.554 122.533 119.950 0.049 0.000 2.458 38 F HA 0.281 4.808 4.527 -0.000 0.000 0.336 38 F C 0.377 176.576 175.800 0.665 0.000 1.114 38 F CA -0.601 57.610 58.000 0.351 0.000 0.987 38 F CB 1.395 40.550 39.000 0.259 0.000 1.130 38 F HN 0.400 nan 8.300 nan 0.000 0.458 39 W N 6.331 127.946 121.300 0.525 0.000 2.292 39 W HA 0.358 5.018 4.660 -0.000 0.000 0.352 39 W C 0.738 177.329 176.519 0.119 0.000 0.962 39 W CA -0.894 56.542 57.345 0.150 0.000 1.496 39 W CB 1.271 30.604 29.460 -0.212 0.000 1.381 39 W HN 0.568 nan 8.180 nan 0.000 0.363 40 V N 2.176 121.996 119.914 -0.156 0.000 2.568 40 V HA -0.272 3.848 4.120 -0.000 0.000 0.253 40 V C 1.771 177.507 176.094 -0.598 0.000 1.072 40 V CA 2.303 64.436 62.300 -0.279 0.000 1.084 40 V CB -0.373 31.350 31.823 -0.167 0.000 0.676 40 V HN 0.789 nan 8.190 nan 0.000 0.469 41 E N 0.920 120.280 120.200 -1.399 0.000 4.312 41 E HA -0.441 3.909 4.350 -0.000 0.000 0.192 41 E C 1.847 178.068 176.600 -0.633 0.000 1.286 41 E CA 3.245 58.872 56.400 -1.288 0.000 2.287 41 E CB -1.964 27.354 29.700 -0.637 0.000 1.864 41 E HN 0.974 nan 8.360 nan 0.000 0.348 42 S N 0.751 116.226 115.700 -0.375 0.000 2.359 42 S HA -0.202 4.268 4.470 -0.000 0.000 0.222 42 S C 1.881 176.361 174.600 -0.199 0.000 1.038 42 S CA 2.180 60.252 58.200 -0.213 0.000 1.051 42 S CB -0.449 62.666 63.200 -0.141 0.000 0.944 42 S HN 0.473 nan 8.310 nan 0.000 0.433 43 E N 0.741 120.816 120.200 -0.209 0.000 2.511 43 E HA -0.006 4.344 4.350 -0.000 0.000 0.196 43 E C 0.176 176.666 176.600 -0.183 0.000 1.066 43 E CA 0.173 56.494 56.400 -0.132 0.000 0.871 43 E CB -0.124 29.547 29.700 -0.048 0.000 0.863 43 E HN 0.360 nan 8.360 nan 0.000 0.520 44 K N 0.233 120.407 120.400 -0.378 0.000 3.104 44 K HA -0.235 4.085 4.320 -0.000 0.000 0.285 44 K C -0.315 176.164 176.600 -0.202 0.000 1.136 44 K CA 0.908 56.961 56.287 -0.391 0.000 0.842 44 K CB -1.167 31.302 32.500 -0.052 0.000 1.217 44 K HN 0.206 nan 8.250 nan 0.000 0.467 45 R N -0.392 119.969 120.500 -0.231 0.000 2.589 45 R HA 0.399 4.739 4.340 -0.000 0.000 0.293 45 R C -0.608 175.943 176.300 0.419 0.000 0.963 45 R CA -0.593 55.613 56.100 0.175 0.000 0.905 45 R CB 0.571 30.951 30.300 0.134 0.000 1.144 45 R HN 0.141 nan 8.270 nan 0.000 0.459 46 F N 6.181 126.451 119.950 0.534 0.000 2.759 46 F HA 0.140 4.667 4.527 -0.000 0.000 0.322 46 F C 0.355 176.327 175.800 0.286 0.000 1.199 46 F CA -1.060 57.250 58.000 0.517 0.000 1.272 46 F CB 0.659 39.846 39.000 0.311 0.000 1.467 46 F HN 0.307 nan 8.300 nan 0.000 0.561 47 V N -0.168 120.040 119.914 0.490 0.000 2.872 47 V HA 0.246 4.366 4.120 -0.000 0.000 0.307 47 V C 0.116 176.402 176.094 0.320 0.000 1.072 47 V CA -0.025 62.482 62.300 0.346 0.000 1.148 47 V CB 1.362 33.410 31.823 0.374 0.000 0.954 47 V HN 0.372 nan 8.190 nan 0.000 0.490 48 T N 4.877 119.566 114.554 0.226 0.000 2.885 48 T HA 0.728 5.078 4.350 -0.000 0.000 0.285 48 T C -0.857 173.973 174.700 0.217 0.000 1.019 48 T CA -0.670 61.550 62.100 0.199 0.000 1.010 48 T CB 0.837 69.746 68.868 0.069 0.000 1.022 48 T HN 0.777 nan 8.240 nan 0.000 0.466 49 L N 2.935 124.323 121.223 0.276 0.000 2.393 49 L HA 0.624 4.964 4.340 -0.000 0.000 0.260 49 L C 0.196 177.185 176.870 0.199 0.000 1.002 49 L CA -1.288 53.670 54.840 0.197 0.000 0.818 49 L CB 2.049 44.176 42.059 0.114 0.000 1.369 49 L HN 0.497 nan 8.230 nan 0.000 0.412 50 R N 1.036 121.612 120.500 0.127 0.000 4.464 50 R HA 0.253 4.592 4.340 -0.000 0.000 0.229 50 R C -0.662 175.702 176.300 0.106 0.000 1.916 50 R CA -0.148 56.015 56.100 0.106 0.000 1.601 50 R CB -0.948 29.390 30.300 0.064 0.000 1.315 50 R HN 0.400 nan 8.270 nan 0.000 0.725 51 V N 0.911 120.931 119.914 0.176 0.000 3.032 51 V HA 0.014 4.134 4.120 -0.000 0.000 0.307 51 V C 0.580 176.748 176.094 0.122 0.000 1.097 51 V CA 0.528 62.926 62.300 0.163 0.000 1.191 51 V CB 1.159 33.171 31.823 0.316 0.000 0.964 51 V HN 0.676 nan 8.190 nan 0.000 0.494 52 S N 2.891 118.637 115.700 0.077 0.000 2.600 52 S HA 0.836 5.306 4.470 -0.000 0.000 0.300 52 S C -0.146 174.490 174.600 0.061 0.000 1.087 52 S CA -0.327 57.897 58.200 0.038 0.000 0.965 52 S CB 1.759 64.963 63.200 0.006 0.000 1.089 52 S HN 1.439 nan 8.310 nan 0.000 0.496 53 A N 2.275 125.130 122.820 0.058 0.000 2.583 53 A HA 0.305 4.625 4.320 -0.000 0.000 0.231 53 A C 1.426 179.035 177.584 0.041 0.000 1.065 53 A CA 0.795 52.874 52.037 0.069 0.000 0.760 53 A CB -0.458 18.582 19.000 0.067 0.000 1.001 53 A HN 1.382 nan 8.150 nan 0.000 0.509 54 K N 0.066 120.488 120.400 0.037 0.000 7.382 54 K HA -0.277 4.043 4.320 -0.000 0.000 0.476 54 K C 1.424 178.037 176.600 0.022 0.000 0.371 54 K CA 2.839 59.139 56.287 0.022 0.000 1.942 54 K CB -1.946 30.560 32.500 0.010 0.000 0.717 54 K HN 1.479 nan 8.250 nan 0.000 0.835 55 G N 1.204 110.017 108.800 0.023 0.000 2.479 55 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 55 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 55 G C 1.572 176.487 174.900 0.024 0.000 1.115 55 G CA 1.196 46.304 45.100 0.014 0.000 0.757 55 G HN 0.506 nan 8.290 nan 0.000 0.560 56 M N -0.621 119.015 119.600 0.060 0.000 2.216 56 M HA 0.136 4.616 4.480 -0.000 0.000 0.264 56 M C 2.758 179.104 176.300 0.075 0.000 1.080 56 M CA 0.720 56.085 55.300 0.108 0.000 1.153 56 M CB 0.050 32.737 32.600 0.146 0.000 1.356 56 M HN 0.111 nan 8.290 nan 0.000 0.432 57 R N -0.508 120.021 120.500 0.048 0.000 2.154 57 R HA -0.167 4.173 4.340 -0.000 0.000 0.248 57 R C 1.855 178.169 176.300 0.023 0.000 1.155 57 R CA 1.585 57.705 56.100 0.033 0.000 0.979 57 R CB -0.670 29.642 30.300 0.020 0.000 0.869 57 R HN 0.307 nan 8.270 nan 0.000 0.452 58 V N 0.980 120.902 119.914 0.012 0.000 2.307 58 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 58 V C 2.177 178.264 176.094 -0.012 0.000 1.045 58 V CA 1.495 63.791 62.300 -0.006 0.000 1.024 58 V CB -0.449 31.362 31.823 -0.020 0.000 0.651 58 V HN 0.232 nan 8.190 nan 0.000 0.449 59 I N 1.056 121.617 120.570 -0.014 0.000 2.194 59 I HA -0.221 3.949 4.170 -0.000 0.000 0.246 59 I C 1.768 177.899 176.117 0.024 0.000 1.093 59 I CA 1.660 62.942 61.300 -0.031 0.000 1.355 59 I CB -1.431 36.546 38.000 -0.039 0.000 1.046 59 I HN 0.396 nan 8.210 nan 0.000 0.413 60 D N 0.393 120.826 120.400 0.054 0.000 2.324 60 D HA -0.052 4.588 4.640 -0.000 0.000 0.235 60 D C 1.819 178.135 176.300 0.028 0.000 1.095 60 D CA 0.449 54.482 54.000 0.055 0.000 0.871 60 D CB 0.358 41.195 40.800 0.062 0.000 0.906 60 D HN 0.446 nan 8.370 nan 0.000 0.522 61 K N 0.474 120.881 120.400 0.012 0.000 2.418 61 K HA 0.137 4.457 4.320 -0.000 0.000 0.208 61 K C 1.727 178.323 176.600 -0.007 0.000 1.261 61 K CA 0.046 56.335 56.287 0.003 0.000 0.874 61 K CB 0.620 33.120 32.500 -0.000 0.000 1.451 61 K HN -0.248 nan 8.250 nan 0.000 0.466 62 K N -0.583 119.806 120.400 -0.017 0.000 2.021 62 K HA 0.197 4.517 4.320 -0.000 0.000 0.205 62 K C -0.291 176.290 176.600 -0.032 0.000 1.047 62 K CA 1.057 57.328 56.287 -0.027 0.000 0.943 62 K CB 0.358 32.835 32.500 -0.038 0.000 0.725 62 K HN 0.356 nan 8.250 nan 0.000 0.439 63 G N -0.226 108.550 108.800 -0.040 0.000 2.350 63 G HA2 0.003 3.963 3.960 -0.000 0.000 0.274 63 G HA3 0.003 3.963 3.960 -0.000 0.000 0.274 63 G C -0.133 174.721 174.900 -0.076 0.000 1.621 63 G CA -0.924 44.150 45.100 -0.044 0.000 0.935 63 G HN -0.002 nan 8.290 nan 0.000 0.694 64 I N 0.760 121.292 120.570 -0.063 0.000 2.399 64 I HA -0.107 4.063 4.170 -0.000 0.000 0.254 64 I C 2.026 178.053 176.117 -0.150 0.000 1.146 64 I CA 1.787 63.022 61.300 -0.108 0.000 1.412 64 I CB 0.000 37.989 38.000 -0.019 0.000 1.076 64 I HN 0.580 nan 8.210 nan 0.000 0.432 65 D N -0.541 119.790 120.400 -0.115 0.000 2.277 65 D HA -0.011 4.629 4.640 -0.000 0.000 0.209 65 D C 2.107 178.337 176.300 -0.117 0.000 0.970 65 D CA 1.248 55.175 54.000 -0.122 0.000 0.874 65 D CB -0.007 40.742 40.800 -0.086 0.000 0.982 65 D HN 0.334 nan 8.370 nan 0.000 0.504 66 T N 1.018 115.514 114.554 -0.096 0.000 2.821 66 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 66 T C 2.364 177.001 174.700 -0.105 0.000 1.046 66 T CA 0.530 62.581 62.100 -0.082 0.000 1.139 66 T CB -0.177 68.654 68.868 -0.061 0.000 0.871 66 T HN -0.047 nan 8.240 nan 0.000 0.454 67 V N 1.723 121.554 119.914 -0.137 0.000 2.244 67 V HA -0.062 4.058 4.120 -0.000 0.000 0.244 67 V C 2.510 178.476 176.094 -0.214 0.000 1.042 67 V CA 1.406 63.606 62.300 -0.166 0.000 1.006 67 V CB -0.738 30.959 31.823 -0.210 0.000 0.641 67 V HN 0.413 nan 8.190 nan 0.000 0.446 68 L N 0.140 121.182 121.223 -0.301 0.000 2.353 68 L HA -0.149 4.191 4.340 -0.000 0.000 0.220 68 L C 2.640 179.347 176.870 -0.271 0.000 1.133 68 L CA 1.058 55.617 54.840 -0.469 0.000 0.798 68 L CB -0.782 40.865 42.059 -0.688 0.000 0.922 68 L HN 0.386 nan 8.230 nan 0.000 0.445 69 A N 0.157 122.880 122.820 -0.161 0.000 1.858 69 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 69 A C 1.548 179.093 177.584 -0.064 0.000 1.190 69 A CA 1.097 53.086 52.037 -0.082 0.000 0.617 69 A CB -0.273 18.688 19.000 -0.065 0.000 0.827 69 A HN 0.438 nan 8.150 nan 0.000 0.443 70 E N -1.286 118.867 120.200 -0.079 0.000 4.599 70 E HA 0.286 4.636 4.350 -0.000 0.000 0.511 70 E C 1.049 177.611 176.600 -0.063 0.000 1.366 70 E CA -0.135 56.231 56.400 -0.057 0.000 3.281 70 E CB -0.005 29.659 29.700 -0.061 0.000 1.717 70 E HN 0.185 nan 8.360 nan 0.000 0.617 71 L N 0.563 121.755 121.223 -0.050 0.000 3.727 71 L HA -0.461 3.879 4.340 -0.000 0.000 0.053 71 L C 2.159 179.044 176.870 0.025 0.000 4.196 71 L CA 3.039 57.859 54.840 -0.032 0.000 0.843 71 L CB -1.463 40.538 42.059 -0.097 0.000 3.418 71 L HN 0.901 nan 8.230 nan 0.000 0.804 72 R N 0.515 121.053 120.500 0.065 0.000 2.211 72 R HA -0.039 4.301 4.340 -0.000 0.000 0.240 72 R C 1.927 178.275 176.300 0.080 0.000 1.144 72 R CA 2.095 58.294 56.100 0.165 0.000 0.992 72 R CB -0.500 29.999 30.300 0.332 0.000 0.869 72 R HN 0.577 nan 8.270 nan 0.000 0.462 73 A N 2.715 125.557 122.820 0.037 0.000 1.855 73 A HA -0.179 4.141 4.320 -0.000 0.000 0.215 73 A C 2.265 179.860 177.584 0.018 0.000 1.191 73 A CA 1.387 53.436 52.037 0.020 0.000 0.613 73 A CB -0.559 18.442 19.000 0.000 0.000 0.829 73 A HN 0.598 nan 8.150 nan 0.000 0.442 74 R N -0.955 119.553 120.500 0.014 0.000 2.189 74 R HA 0.157 4.497 4.340 -0.000 0.000 0.223 74 R C 1.082 177.394 176.300 0.020 0.000 1.092 74 R CA 1.200 57.307 56.100 0.012 0.000 0.989 74 R CB -0.572 29.732 30.300 0.007 0.000 0.876 74 R HN 1.055 nan 8.270 nan 0.000 0.457 75 G N 0.872 109.691 108.800 0.032 0.000 2.173 75 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.174 75 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.174 75 G C -0.356 174.569 174.900 0.041 0.000 1.025 75 G CA 0.057 45.178 45.100 0.035 0.000 0.706 75 G HN 0.527 nan 8.290 nan 0.000 0.499 76 E N 0.297 120.532 120.200 0.058 0.000 2.359 76 E HA 0.653 5.003 4.350 -0.000 0.000 0.255 76 E C 1.655 178.309 176.600 0.091 0.000 1.191 76 E CA -0.023 56.416 56.400 0.064 0.000 0.952 76 E CB 0.597 30.333 29.700 0.059 0.000 1.152 76 E HN 0.453 nan 8.360 nan 0.000 0.496 77 K N 0.500 120.952 120.400 0.088 0.000 2.175 77 K HA -0.039 4.280 4.320 -0.000 0.000 0.198 77 K C -0.139 176.555 176.600 0.158 0.000 1.052 77 K CA 0.462 56.799 56.287 0.084 0.000 1.053 77 K CB -0.513 32.030 32.500 0.070 0.000 1.399 77 K HN 0.621 nan 8.250 nan 0.000 0.524 78 Y N 0.000 120.311 120.300 0.018 0.000 0.000 78 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 78 Y CA 0.000 58.113 58.100 0.022 0.000 0.000 78 Y CB 0.000 38.465 38.460 0.008 0.000 0.000 78 Y HN 0.000 nan 8.280 nan 0.000 0.000