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 2qam_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 0.010 0.000 0.000 2 S CA 0.000 58.207 58.200 0.012 0.000 0.000 2 S CB 0.000 63.208 63.200 0.013 0.000 0.000 3 R N 0.577 121.082 120.500 0.008 0.000 3.264 3 R HA -0.145 4.195 4.340 -0.000 0.000 0.251 3 R C -0.914 175.390 176.300 0.007 0.000 0.971 3 R CA 0.989 57.091 56.100 0.003 0.000 0.658 3 R CB -2.056 28.245 30.300 0.002 0.000 1.095 3 R HN 0.241 nan 8.270 nan 0.000 0.443 4 V N -0.634 119.286 119.914 0.011 0.000 2.540 4 V HA 0.098 4.218 4.120 -0.000 0.000 0.302 4 V C 1.625 177.729 176.094 0.016 0.000 1.035 4 V CA -0.614 61.694 62.300 0.013 0.000 0.873 4 V CB 1.591 33.424 31.823 0.016 0.000 0.992 4 V HN 0.583 nan 8.190 nan 0.000 0.428 5 C N 2.872 122.180 119.300 0.013 0.000 2.397 5 C HA -0.256 4.204 4.460 -0.000 0.000 0.279 5 C C 2.545 177.551 174.990 0.027 0.000 1.206 5 C CA 2.418 61.446 59.018 0.017 0.000 1.818 5 C CB -1.185 26.562 27.740 0.011 0.000 2.087 5 C HN 1.284 nan 8.230 nan 0.000 0.488 6 Q N -2.472 117.342 119.800 0.024 0.000 2.816 6 Q HA -0.311 4.029 4.340 -0.000 0.000 0.176 6 Q C 1.231 177.240 176.000 0.016 0.000 2.348 6 Q CA 2.332 58.152 55.803 0.029 0.000 0.831 6 Q CB -1.753 27.013 28.738 0.047 0.000 0.775 6 Q HN 0.639 nan 8.270 nan 0.000 0.809 7 V N 0.193 120.112 119.914 0.009 0.000 3.307 7 V HA 0.162 4.282 4.120 -0.000 0.000 0.253 7 V C 1.443 177.525 176.094 -0.020 0.000 1.149 7 V CA 2.164 64.454 62.300 -0.017 0.000 1.112 7 V CB 0.698 32.503 31.823 -0.030 0.000 0.777 7 V HN 0.724 nan 8.190 nan 0.000 0.464 8 T N -3.510 111.039 114.554 -0.008 0.000 3.275 8 T HA 0.289 4.639 4.350 -0.000 0.000 0.298 8 T C 1.239 175.936 174.700 -0.004 0.000 0.988 8 T CA 0.659 62.753 62.100 -0.010 0.000 0.936 8 T CB 0.081 68.943 68.868 -0.010 0.000 1.159 8 T HN 1.280 nan 8.240 nan 0.000 0.519 9 G N 2.408 111.209 108.800 0.001 0.000 2.390 9 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.299 9 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.299 9 G C -0.096 174.806 174.900 0.004 0.000 1.002 9 G CA 0.620 45.722 45.100 0.004 0.000 0.979 9 G HN 0.846 nan 8.290 nan 0.000 0.513 10 K N 0.461 120.863 120.400 0.004 0.000 2.219 10 K HA 0.352 4.672 4.320 -0.000 0.000 0.280 10 K C 1.194 177.800 176.600 0.009 0.000 1.104 10 K CA -0.601 55.688 56.287 0.003 0.000 0.925 10 K CB 0.199 32.700 32.500 0.002 0.000 1.261 10 K HN 0.476 nan 8.250 nan 0.000 0.445 11 R N 3.013 123.520 120.500 0.011 0.000 2.546 11 R HA 0.271 4.611 4.340 -0.000 0.000 0.266 11 R C -2.174 174.142 176.300 0.028 0.000 1.086 11 R CA -1.846 54.264 56.100 0.017 0.000 1.160 11 R CB 0.208 30.518 30.300 0.017 0.000 1.138 11 R HN 0.490 nan 8.270 nan 0.000 0.567 12 P HA 0.042 nan 4.420 nan 0.000 0.286 12 P C -0.219 177.127 177.300 0.077 0.000 1.321 12 P CA -0.225 62.911 63.100 0.061 0.000 0.790 12 P CB 0.910 32.639 31.700 0.048 0.000 0.897 13 V N 1.942 121.921 119.914 0.109 0.000 3.214 13 V HA 0.651 4.771 4.120 -0.000 0.000 0.306 13 V C 0.598 176.819 176.094 0.210 0.000 1.078 13 V CA -0.314 62.058 62.300 0.121 0.000 1.077 13 V CB 0.845 32.714 31.823 0.077 0.000 1.121 13 V HN 0.662 nan 8.190 nan 0.000 0.468 14 T N -0.045 114.614 114.554 0.175 0.000 2.948 14 T HA 0.919 5.269 4.350 -0.000 0.000 0.285 14 T C 0.014 174.871 174.700 0.262 0.000 1.019 14 T CA 0.112 62.313 62.100 0.168 0.000 1.013 14 T CB 1.314 70.228 68.868 0.077 0.000 1.117 14 T HN 1.932 nan 8.240 nan 0.000 0.533 15 G N 0.955 109.870 108.800 0.191 0.000 2.490 15 G HA2 0.480 4.440 3.960 -0.000 0.000 0.308 15 G HA3 0.480 4.440 3.960 -0.000 0.000 0.308 15 G C -1.900 173.045 174.900 0.075 0.000 1.286 15 G CA -0.924 44.327 45.100 0.252 0.000 0.825 15 G HN 0.798 nan 8.290 nan 0.000 0.479 16 N N 0.458 119.212 118.700 0.089 0.000 2.361 16 N HA 0.327 5.067 4.740 -0.000 0.000 0.302 16 N C 0.686 176.196 175.510 0.000 0.000 1.074 16 N CA -0.831 52.233 53.050 0.023 0.000 0.850 16 N CB 2.046 40.554 38.487 0.035 0.000 1.228 16 N HN 0.430 nan 8.380 nan 0.000 0.491 17 N N 1.040 119.719 118.700 -0.034 0.000 2.142 17 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 17 N C 0.080 175.591 175.510 0.002 0.000 1.023 17 N CA 0.682 53.710 53.050 -0.037 0.000 0.852 17 N CB -0.085 38.377 38.487 -0.041 0.000 0.998 17 N HN 0.497 nan 8.380 nan 0.000 0.424 18 R N 1.018 121.523 120.500 0.007 0.000 3.264 18 R HA -0.151 4.189 4.340 -0.000 0.000 0.251 18 R C -0.149 176.157 176.300 0.010 0.000 0.971 18 R CA 0.541 56.647 56.100 0.010 0.000 0.658 18 R CB -1.919 28.393 30.300 0.020 0.000 1.095 18 R HN 0.376 nan 8.270 nan 0.000 0.443 19 S N -1.011 114.699 115.700 0.017 0.000 2.611 19 S HA 0.010 4.480 4.470 -0.000 0.000 0.252 19 S C 0.777 175.409 174.600 0.052 0.000 1.369 19 S CA 0.019 58.243 58.200 0.041 0.000 0.975 19 S CB 0.476 63.702 63.200 0.043 0.000 0.937 19 S HN 0.565 nan 8.310 nan 0.000 0.584 20 H N 0.356 119.428 119.070 0.005 0.000 2.871 20 H HA 0.349 4.905 4.556 -0.000 0.000 0.377 20 H C 1.522 176.853 175.328 0.005 0.000 1.307 20 H CA 1.622 57.673 56.048 0.005 0.000 1.449 20 H CB -0.017 29.748 29.762 0.004 0.000 1.452 20 H HN 1.268 nan 8.280 nan 0.000 0.619 21 A N 1.461 124.219 122.820 -0.105 0.000 3.413 21 A HA -0.253 4.067 4.320 -0.000 0.000 0.268 21 A C 0.938 178.501 177.584 -0.035 0.000 1.128 21 A CA 0.927 52.969 52.037 0.007 0.000 1.062 21 A CB -2.411 16.654 19.000 0.108 0.000 1.121 21 A HN 1.031 nan 8.150 nan 0.000 0.895 22 L N -2.075 119.110 121.223 -0.063 0.000 3.573 22 L HA -0.181 4.159 4.340 -0.000 0.000 0.578 22 L C -0.130 176.734 176.870 -0.011 0.000 1.299 22 L CA 0.789 55.605 54.840 -0.040 0.000 0.914 22 L CB -2.149 39.883 42.059 -0.045 0.000 1.563 22 L HN 0.670 nan 8.230 nan 0.000 0.860 23 N N 1.367 120.068 118.700 0.002 0.000 2.437 23 N HA 0.614 5.354 4.740 -0.000 0.000 0.259 23 N C 0.470 175.983 175.510 0.004 0.000 0.983 23 N CA 0.060 53.114 53.050 0.007 0.000 0.937 23 N CB 1.699 40.195 38.487 0.014 0.000 1.122 23 N HN 0.487 nan 8.380 nan 0.000 0.499 24 A N 2.197 125.019 122.820 0.003 0.000 2.498 24 A HA 0.354 4.674 4.320 -0.000 0.000 0.239 24 A C 0.188 177.770 177.584 -0.002 0.000 1.068 24 A CA 0.312 52.350 52.037 0.002 0.000 0.766 24 A CB -0.002 19.000 19.000 0.003 0.000 1.003 24 A HN 0.671 nan 8.150 nan 0.000 0.497 25 T N 1.046 115.596 114.554 -0.007 0.000 4.209 25 T HA 0.187 4.537 4.350 -0.000 0.000 0.319 25 T C -0.981 173.701 174.700 -0.030 0.000 0.730 25 T CA -1.096 60.994 62.100 -0.017 0.000 0.949 25 T CB 0.148 69.004 68.868 -0.019 0.000 1.110 25 T HN 0.615 nan 8.240 nan 0.000 0.470 26 K N 2.691 123.076 120.400 -0.025 0.000 2.504 26 K HA 0.063 4.383 4.320 -0.000 0.000 0.278 26 K C 1.072 177.630 176.600 -0.070 0.000 1.025 26 K CA 0.259 56.526 56.287 -0.033 0.000 1.093 26 K CB 1.036 33.525 32.500 -0.018 0.000 0.873 26 K HN 0.869 nan 8.250 nan 0.000 0.483 27 R N 2.087 122.513 120.500 -0.124 0.000 2.302 27 R HA 0.095 4.435 4.340 -0.000 0.000 0.187 27 R C -0.276 175.884 176.300 -0.234 0.000 0.904 27 R CA -0.192 55.787 56.100 -0.201 0.000 1.105 27 R CB -0.104 30.013 30.300 -0.306 0.000 1.239 27 R HN 0.723 nan 8.270 nan 0.000 0.620 28 R N 0.534 120.868 120.500 -0.277 0.000 1.156 28 R HA -0.145 4.195 4.340 -0.000 0.000 0.422 28 R C -1.803 174.351 176.300 -0.243 0.000 1.346 28 R CA 0.278 56.296 56.100 -0.136 0.000 1.139 28 R CB -1.572 28.707 30.300 -0.035 0.000 3.355 28 R HN 0.150 nan 8.270 nan 0.000 0.502 29 F N 4.575 124.524 119.950 -0.002 0.000 2.425 29 F HA 0.662 5.189 4.527 -0.000 0.000 0.331 29 F C 0.792 176.589 175.800 -0.005 0.000 1.085 29 F CA -0.878 57.120 58.000 -0.002 0.000 1.028 29 F CB 1.374 40.373 39.000 -0.001 0.000 1.177 29 F HN 0.485 nan 8.300 nan 0.000 0.487 30 L N 0.284 121.605 121.223 0.163 0.000 2.381 30 L HA 0.838 5.178 4.340 -0.000 0.000 0.268 30 L C -2.825 174.083 176.870 0.063 0.000 0.997 30 L CA -2.280 52.612 54.840 0.085 0.000 0.818 30 L CB 1.154 43.236 42.059 0.038 0.000 1.310 30 L HN 0.302 nan 8.230 nan 0.000 0.416 31 P HA 0.113 nan 4.420 nan 0.000 0.272 31 P C -0.018 177.268 177.300 -0.024 0.000 1.243 31 P CA -0.328 62.777 63.100 0.009 0.000 0.803 31 P CB 0.510 32.210 31.700 0.000 0.000 0.974 32 N N -0.558 118.116 118.700 -0.043 0.000 2.187 32 N HA 0.004 4.744 4.740 -0.000 0.000 0.190 32 N C -0.041 175.287 175.510 -0.303 0.000 1.052 32 N CA 0.614 53.594 53.050 -0.116 0.000 0.863 32 N CB -0.678 37.793 38.487 -0.027 0.000 1.041 32 N HN 0.293 nan 8.380 nan 0.000 0.447 33 L N -0.109 120.979 121.223 -0.226 0.000 0.707 33 L HA -0.242 4.098 4.340 -0.000 0.000 0.358 33 L C -0.053 176.506 176.870 -0.518 0.000 1.005 33 L CA 0.717 55.429 54.840 -0.213 0.000 1.219 33 L CB -0.708 41.282 42.059 -0.115 0.000 0.031 33 L HN 0.554 nan 8.230 nan 0.000 0.135 34 H N -0.073 119.030 119.070 0.055 0.000 3.664 34 H HA 0.134 4.690 4.556 -0.000 0.000 0.265 34 H C 0.322 175.679 175.328 0.049 0.000 1.147 34 H CA 0.485 56.560 56.048 0.045 0.000 1.142 34 H CB 0.631 30.419 29.762 0.044 0.000 1.870 34 H HN 0.853 nan 8.280 nan 0.000 0.820 35 S N 0.864 116.649 115.700 0.143 0.000 3.407 35 S HA -0.251 4.219 4.470 -0.000 0.000 0.394 35 S C -0.257 174.401 174.600 0.097 0.000 0.801 35 S CA 0.648 58.917 58.200 0.115 0.000 1.347 35 S CB -1.828 61.411 63.200 0.065 0.000 1.257 35 S HN 0.653 nan 8.310 nan 0.000 0.618 36 H N 2.521 121.588 119.070 -0.006 0.000 2.488 36 H HA 0.683 5.239 4.556 -0.000 0.000 0.347 36 H C 0.559 175.707 175.328 -0.300 0.000 1.174 36 H CA -0.898 55.009 56.048 -0.235 0.000 1.307 36 H CB 0.826 30.287 29.762 -0.503 0.000 1.517 36 H HN 0.571 nan 8.280 nan 0.000 0.554 37 R N 4.053 123.866 120.500 -1.145 0.000 2.233 37 R HA 0.172 4.512 4.340 -0.000 0.000 0.334 37 R C -1.350 174.570 176.300 -0.633 0.000 1.037 37 R CA -0.363 55.288 56.100 -0.749 0.000 0.920 37 R CB -0.613 29.201 30.300 -0.809 0.000 1.137 37 R HN 0.428 nan 8.270 nan 0.000 0.492 38 F N 1.949 121.969 119.950 0.116 0.000 2.399 38 F HA 0.313 4.840 4.527 -0.000 0.000 0.328 38 F C 0.622 176.816 175.800 0.656 0.000 1.084 38 F CA -0.537 57.687 58.000 0.374 0.000 1.053 38 F CB 1.166 40.338 39.000 0.287 0.000 1.209 38 F HN 0.365 nan 8.300 nan 0.000 0.502 39 W N 5.270 126.933 121.300 0.604 0.000 2.296 39 W HA 0.372 5.032 4.660 -0.000 0.000 0.333 39 W C 0.643 177.276 176.519 0.190 0.000 0.931 39 W CA -0.914 56.633 57.345 0.336 0.000 1.538 39 W CB 1.201 30.729 29.460 0.113 0.000 1.417 39 W HN 0.547 nan 8.180 nan 0.000 0.380 40 V N 1.785 121.618 119.914 -0.134 0.000 2.439 40 V HA -0.307 3.813 4.120 -0.000 0.000 0.253 40 V C 1.814 177.573 176.094 -0.559 0.000 1.074 40 V CA 2.439 64.578 62.300 -0.269 0.000 1.076 40 V CB -0.483 31.235 31.823 -0.174 0.000 0.664 40 V HN 0.773 nan 8.190 nan 0.000 0.461 41 E N 0.789 120.214 120.200 -1.291 0.000 4.429 41 E HA -0.429 3.921 4.350 -0.000 0.000 0.185 41 E C 1.819 178.080 176.600 -0.564 0.000 1.272 41 E CA 3.210 58.902 56.400 -1.180 0.000 2.340 41 E CB -2.016 27.342 29.700 -0.570 0.000 1.837 41 E HN 1.000 nan 8.360 nan 0.000 0.389 42 S N 0.667 116.164 115.700 -0.338 0.000 2.370 42 S HA -0.178 4.292 4.470 -0.000 0.000 0.226 42 S C 1.876 176.366 174.600 -0.182 0.000 1.033 42 S CA 2.074 60.158 58.200 -0.193 0.000 1.011 42 S CB -0.300 62.823 63.200 -0.129 0.000 0.852 42 S HN 0.464 nan 8.310 nan 0.000 0.457 43 E N 0.566 120.637 120.200 -0.215 0.000 2.489 43 E HA 0.080 4.430 4.350 -0.000 0.000 0.193 43 E C 0.064 176.545 176.600 -0.199 0.000 1.057 43 E CA -0.005 56.309 56.400 -0.143 0.000 0.866 43 E CB -0.037 29.626 29.700 -0.062 0.000 0.916 43 E HN 0.288 nan 8.360 nan 0.000 0.500 44 K N 0.449 120.613 120.400 -0.394 0.000 3.088 44 K HA -0.222 4.098 4.320 -0.000 0.000 0.273 44 K C -0.503 175.925 176.600 -0.287 0.000 1.111 44 K CA 0.783 56.820 56.287 -0.417 0.000 0.803 44 K CB -1.205 31.244 32.500 -0.085 0.000 1.226 44 K HN 0.218 nan 8.250 nan 0.000 0.485 45 R N -0.702 119.587 120.500 -0.352 0.000 2.832 45 R HA 0.479 4.819 4.340 -0.000 0.000 0.271 45 R C -0.728 175.757 176.300 0.307 0.000 0.996 45 R CA -0.704 55.443 56.100 0.078 0.000 0.977 45 R CB 0.724 31.082 30.300 0.097 0.000 1.168 45 R HN 0.121 nan 8.270 nan 0.000 0.482 46 F N 4.788 125.001 119.950 0.437 0.000 2.611 46 F HA 0.163 4.690 4.527 -0.000 0.000 0.321 46 F C 0.338 176.301 175.800 0.272 0.000 1.208 46 F CA -1.048 57.229 58.000 0.462 0.000 1.249 46 F CB 0.928 40.126 39.000 0.331 0.000 1.514 46 F HN 0.277 nan 8.300 nan 0.000 0.561 47 V N 0.285 120.485 119.914 0.476 0.000 2.763 47 V HA 0.259 4.379 4.120 -0.000 0.000 0.306 47 V C 0.035 176.325 176.094 0.327 0.000 1.059 47 V CA 0.112 62.627 62.300 0.359 0.000 1.138 47 V CB 1.340 33.399 31.823 0.393 0.000 0.940 47 V HN 0.426 nan 8.190 nan 0.000 0.489 48 T N 5.729 120.424 114.554 0.235 0.000 2.824 48 T HA 0.691 5.041 4.350 -0.000 0.000 0.282 48 T C -0.830 174.000 174.700 0.217 0.000 0.993 48 T CA -0.610 61.598 62.100 0.180 0.000 0.967 48 T CB 0.757 69.648 68.868 0.039 0.000 0.960 48 T HN 0.779 nan 8.240 nan 0.000 0.441 49 L N 3.249 124.643 121.223 0.284 0.000 2.301 49 L HA 0.658 4.998 4.340 -0.000 0.000 0.264 49 L C 0.604 177.595 176.870 0.201 0.000 1.016 49 L CA -1.316 53.666 54.840 0.236 0.000 0.821 49 L CB 1.810 44.015 42.059 0.243 0.000 1.346 49 L HN 0.498 nan 8.230 nan 0.000 0.429 50 R N 0.833 121.418 120.500 0.141 0.000 3.298 50 R HA 0.214 4.554 4.340 -0.000 0.000 0.249 50 R C -0.772 175.597 176.300 0.115 0.000 1.563 50 R CA -0.196 55.968 56.100 0.107 0.000 1.378 50 R CB -1.100 29.241 30.300 0.068 0.000 1.250 50 R HN 0.383 nan 8.270 nan 0.000 0.580 51 V N 1.027 121.053 119.914 0.187 0.000 2.928 51 V HA 0.008 4.128 4.120 -0.000 0.000 0.307 51 V C 0.510 176.684 176.094 0.134 0.000 1.105 51 V CA 0.538 62.949 62.300 0.185 0.000 1.223 51 V CB 0.943 32.973 31.823 0.344 0.000 0.930 51 V HN 0.622 nan 8.190 nan 0.000 0.499 52 S N 2.544 118.298 115.700 0.090 0.000 2.600 52 S HA 0.842 5.312 4.470 -0.000 0.000 0.300 52 S C -0.076 174.569 174.600 0.075 0.000 1.087 52 S CA -0.362 57.871 58.200 0.054 0.000 0.965 52 S CB 1.722 64.929 63.200 0.013 0.000 1.089 52 S HN 1.440 nan 8.310 nan 0.000 0.496 53 A N 2.084 124.955 122.820 0.086 0.000 2.615 53 A HA 0.275 4.595 4.320 -0.000 0.000 0.230 53 A C 1.453 179.067 177.584 0.050 0.000 1.062 53 A CA 0.906 52.994 52.037 0.085 0.000 0.758 53 A CB -0.468 18.586 19.000 0.090 0.000 0.995 53 A HN 1.378 nan 8.150 nan 0.000 0.511 54 K N -0.048 120.376 120.400 0.040 0.000 7.382 54 K HA -0.268 4.052 4.320 -0.000 0.000 0.476 54 K C 1.386 177.998 176.600 0.019 0.000 0.371 54 K CA 2.924 59.225 56.287 0.023 0.000 1.942 54 K CB -1.991 30.518 32.500 0.015 0.000 0.717 54 K HN 1.567 nan 8.250 nan 0.000 0.835 55 G N 1.106 109.921 108.800 0.024 0.000 2.498 55 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.219 55 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.219 55 G C 1.603 176.515 174.900 0.021 0.000 1.119 55 G CA 1.137 46.246 45.100 0.015 0.000 0.766 55 G HN 0.486 nan 8.290 nan 0.000 0.552 56 M N -0.706 118.925 119.600 0.052 0.000 2.334 56 M HA 0.174 4.654 4.480 -0.000 0.000 0.266 56 M C 2.658 178.983 176.300 0.042 0.000 1.082 56 M CA 0.566 55.918 55.300 0.086 0.000 1.141 56 M CB 0.175 32.840 32.600 0.110 0.000 1.380 56 M HN 0.099 nan 8.290 nan 0.000 0.440 57 R N -0.823 119.692 120.500 0.024 0.000 2.189 57 R HA -0.077 4.263 4.340 -0.000 0.000 0.223 57 R C 1.888 178.185 176.300 -0.006 0.000 1.092 57 R CA 0.962 57.069 56.100 0.012 0.000 0.989 57 R CB -0.411 29.895 30.300 0.009 0.000 0.876 57 R HN 0.255 nan 8.270 nan 0.000 0.457 58 V N 1.326 121.229 119.914 -0.017 0.000 2.270 58 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 58 V C 2.215 178.272 176.094 -0.061 0.000 1.043 58 V CA 1.598 63.876 62.300 -0.037 0.000 1.014 58 V CB -0.388 31.409 31.823 -0.043 0.000 0.645 58 V HN 0.223 nan 8.190 nan 0.000 0.447 59 I N 0.798 121.311 120.570 -0.096 0.000 2.194 59 I HA -0.235 3.935 4.170 -0.000 0.000 0.246 59 I C 1.919 177.986 176.117 -0.085 0.000 1.093 59 I CA 1.752 62.957 61.300 -0.158 0.000 1.355 59 I CB -1.524 36.280 38.000 -0.328 0.000 1.046 59 I HN 0.364 nan 8.210 nan 0.000 0.413 60 D N 0.591 120.973 120.400 -0.030 0.000 2.363 60 D HA -0.101 4.539 4.640 -0.000 0.000 0.226 60 D C 1.999 178.295 176.300 -0.006 0.000 1.020 60 D CA 0.680 54.682 54.000 0.004 0.000 0.892 60 D CB 0.206 41.025 40.800 0.031 0.000 0.900 60 D HN 0.443 nan 8.370 nan 0.000 0.531 61 K N 0.463 120.850 120.400 -0.021 0.000 2.325 61 K HA 0.122 4.442 4.320 -0.000 0.000 0.203 61 K C 1.678 178.262 176.600 -0.028 0.000 1.128 61 K CA 0.429 56.705 56.287 -0.019 0.000 0.931 61 K CB 0.616 33.105 32.500 -0.018 0.000 1.125 61 K HN -0.201 nan 8.250 nan 0.000 0.487 62 K N -0.845 119.530 120.400 -0.042 0.000 2.108 62 K HA 0.316 4.636 4.320 -0.000 0.000 0.204 62 K C -0.226 176.341 176.600 -0.055 0.000 1.036 62 K CA 0.728 56.987 56.287 -0.047 0.000 0.965 62 K CB 0.658 33.125 32.500 -0.056 0.000 0.804 62 K HN 0.246 nan 8.250 nan 0.000 0.454 63 G N 0.063 108.817 108.800 -0.077 0.000 2.146 63 G HA2 0.088 4.048 3.960 -0.000 0.000 0.261 63 G HA3 0.088 4.048 3.960 -0.000 0.000 0.261 63 G C -0.247 174.574 174.900 -0.131 0.000 1.745 63 G CA -0.908 44.142 45.100 -0.084 0.000 0.905 63 G HN -0.008 nan 8.290 nan 0.000 0.746 64 I N 0.733 121.219 120.570 -0.141 0.000 2.530 64 I HA -0.061 4.109 4.170 -0.000 0.000 0.257 64 I C 1.931 177.926 176.117 -0.204 0.000 1.179 64 I CA 1.448 62.622 61.300 -0.210 0.000 1.440 64 I CB 0.053 37.967 38.000 -0.143 0.000 1.087 64 I HN 0.542 nan 8.210 nan 0.000 0.440 65 D N -0.656 119.655 120.400 -0.149 0.000 2.338 65 D HA 0.012 4.652 4.640 -0.000 0.000 0.208 65 D C 2.109 178.333 176.300 -0.126 0.000 0.997 65 D CA 1.096 55.013 54.000 -0.138 0.000 0.880 65 D CB 0.137 40.879 40.800 -0.097 0.000 0.980 65 D HN 0.307 nan 8.370 nan 0.000 0.509 66 T N 0.658 115.145 114.554 -0.110 0.000 2.857 66 T HA -0.048 4.302 4.350 -0.000 0.000 0.266 66 T C 2.303 176.936 174.700 -0.111 0.000 1.048 66 T CA 0.479 62.524 62.100 -0.091 0.000 1.139 66 T CB -0.118 68.706 68.868 -0.074 0.000 0.874 66 T HN -0.062 nan 8.240 nan 0.000 0.455 67 V N 1.648 121.473 119.914 -0.149 0.000 2.244 67 V HA -0.045 4.075 4.120 -0.000 0.000 0.244 67 V C 2.506 178.476 176.094 -0.207 0.000 1.042 67 V CA 1.381 63.578 62.300 -0.171 0.000 1.006 67 V CB -0.664 31.026 31.823 -0.222 0.000 0.641 67 V HN 0.414 nan 8.190 nan 0.000 0.446 68 L N 0.052 121.097 121.223 -0.297 0.000 2.353 68 L HA -0.165 4.175 4.340 -0.000 0.000 0.220 68 L C 2.621 179.348 176.870 -0.238 0.000 1.133 68 L CA 1.053 55.622 54.840 -0.452 0.000 0.798 68 L CB -0.778 40.875 42.059 -0.677 0.000 0.922 68 L HN 0.394 nan 8.230 nan 0.000 0.445 69 A N 0.314 123.048 122.820 -0.144 0.000 1.851 69 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 69 A C 1.410 178.965 177.584 -0.048 0.000 1.195 69 A CA 1.118 53.115 52.037 -0.067 0.000 0.622 69 A CB -0.360 18.604 19.000 -0.060 0.000 0.831 69 A HN 0.460 nan 8.150 nan 0.000 0.444 70 E N -1.525 118.637 120.200 -0.065 0.000 3.570 70 E HA 0.345 4.695 4.350 -0.000 0.000 0.298 70 E C 0.931 177.505 176.600 -0.043 0.000 1.489 70 E CA -0.160 56.214 56.400 -0.043 0.000 1.457 70 E CB 0.154 29.824 29.700 -0.049 0.000 1.247 70 E HN 0.195 nan 8.360 nan 0.000 0.778 71 L N 0.104 121.312 121.223 -0.025 0.000 3.419 71 L HA -0.419 3.921 4.340 -0.000 0.000 0.211 71 L C 2.001 178.906 176.870 0.057 0.000 4.425 71 L CA 3.013 57.851 54.840 -0.003 0.000 0.584 71 L CB -1.261 40.763 42.059 -0.059 0.000 3.534 71 L HN 0.932 nan 8.230 nan 0.000 0.751 72 R N 0.199 120.753 120.500 0.089 0.000 2.236 72 R HA 0.184 4.524 4.340 -0.000 0.000 0.208 72 R C 1.959 178.307 176.300 0.080 0.000 1.036 72 R CA 1.436 57.633 56.100 0.161 0.000 1.001 72 R CB -0.294 30.177 30.300 0.285 0.000 0.896 72 R HN 0.498 nan 8.270 nan 0.000 0.464 73 A N 2.836 125.682 122.820 0.044 0.000 1.872 73 A HA -0.146 4.174 4.320 -0.000 0.000 0.214 73 A C 2.219 179.816 177.584 0.022 0.000 1.187 73 A CA 1.183 53.235 52.037 0.025 0.000 0.614 73 A CB -0.492 18.513 19.000 0.008 0.000 0.826 73 A HN 0.543 nan 8.150 nan 0.000 0.442 74 R N -0.748 119.764 120.500 0.020 0.000 2.285 74 R HA 0.165 4.505 4.340 -0.000 0.000 0.213 74 R C 1.055 177.369 176.300 0.024 0.000 1.068 74 R CA 1.091 57.202 56.100 0.017 0.000 1.004 74 R CB -0.617 29.691 30.300 0.014 0.000 0.873 74 R HN 1.013 nan 8.270 nan 0.000 0.467 75 G N 0.925 109.746 108.800 0.035 0.000 2.164 75 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.212 75 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.212 75 G C -0.341 174.586 174.900 0.044 0.000 1.031 75 G CA 0.142 45.264 45.100 0.036 0.000 0.730 75 G HN 0.559 nan 8.290 nan 0.000 0.501 76 E N 0.164 120.402 120.200 0.063 0.000 2.359 76 E HA 0.635 4.985 4.350 -0.000 0.000 0.255 76 E C 1.643 178.301 176.600 0.096 0.000 1.191 76 E CA -0.078 56.365 56.400 0.072 0.000 0.952 76 E CB 0.605 30.349 29.700 0.074 0.000 1.152 76 E HN 0.461 nan 8.360 nan 0.000 0.496 77 K N 0.769 121.226 120.400 0.095 0.000 2.175 77 K HA -0.036 4.284 4.320 -0.000 0.000 0.198 77 K C -0.145 176.550 176.600 0.160 0.000 1.052 77 K CA 0.456 56.795 56.287 0.087 0.000 1.053 77 K CB -0.488 32.058 32.500 0.076 0.000 1.399 77 K HN 0.620 nan 8.250 nan 0.000 0.524 78 Y N 0.000 120.319 120.300 0.031 0.000 0.000 78 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 78 Y CA 0.000 58.123 58.100 0.039 0.000 0.000 78 Y CB 0.000 38.478 38.460 0.030 0.000 0.000 78 Y HN 0.000 nan 8.280 nan 0.000 0.000