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 2x9t_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKTV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.600 176.600 0.000 0.000 0.988 3 K CA 0.000 56.287 56.287 0.000 0.000 0.838 3 K CB 0.000 32.500 32.500 0.000 0.000 1.064 4 I N 2.541 123.111 120.570 0.000 0.000 2.365 4 I HA 0.293 4.463 4.170 0.000 0.000 0.291 4 I C -0.148 175.969 176.117 0.000 0.000 1.004 4 I CA -0.184 61.116 61.300 -0.000 0.000 1.311 4 I CB 1.078 39.078 38.000 -0.001 0.000 1.401 4 I HN 0.012 nan 8.210 nan 0.000 0.491 5 R N 6.683 127.183 120.500 0.000 0.000 2.393 5 R HA 0.753 5.093 4.340 0.000 0.000 0.315 5 R C -1.400 174.900 176.300 -0.000 0.000 0.952 5 R CA -0.737 55.363 56.100 0.001 0.000 0.842 5 R CB 1.023 31.324 30.300 0.001 0.000 1.163 5 R HN 0.711 nan 8.270 nan 0.000 0.450 6 I N 1.094 121.664 120.570 0.000 0.000 2.498 6 I HA 0.487 4.657 4.170 0.000 0.000 0.290 6 I C -0.807 175.309 176.117 -0.000 0.000 1.032 6 I CA -0.814 60.485 61.300 -0.001 0.000 1.073 6 I CB 1.819 39.818 38.000 -0.003 0.000 1.251 6 I HN 0.230 nan 8.210 nan 0.000 0.426 7 K N 5.916 126.315 120.400 -0.002 0.000 2.098 7 K HA 0.630 4.950 4.320 0.000 0.000 0.261 7 K C -0.912 175.685 176.600 -0.004 0.000 0.987 7 K CA -0.509 55.778 56.287 -0.001 0.000 0.916 7 K CB 2.024 34.523 32.500 -0.002 0.000 1.039 7 K HN 0.707 nan 8.250 nan 0.000 0.455 8 L N 3.752 124.976 121.223 0.000 0.000 2.470 8 L HA 0.348 4.688 4.340 0.000 0.000 0.253 8 L C -0.005 176.866 176.870 0.002 0.000 1.163 8 L CA -0.366 54.472 54.840 -0.003 0.000 0.932 8 L CB 0.900 42.960 42.059 0.002 0.000 1.213 8 L HN 0.327 nan 8.230 nan 0.000 0.485 9 R N 0.953 121.443 120.500 -0.017 0.000 2.573 9 R HA 0.901 5.241 4.340 0.000 0.000 0.272 9 R C 0.146 176.406 176.300 -0.067 0.000 1.009 9 R CA -0.686 55.400 56.100 -0.024 0.000 1.059 9 R CB 1.872 32.146 30.300 -0.043 0.000 1.112 9 R HN 0.539 nan 8.270 nan 0.000 0.517 10 G N -0.203 108.549 108.800 -0.079 0.000 2.316 10 G HA2 0.151 4.111 3.960 0.000 0.000 0.296 10 G HA3 0.151 4.111 3.960 0.000 0.000 0.296 10 G C -0.585 174.314 174.900 -0.001 0.000 1.399 10 G CA -0.855 44.145 45.100 -0.168 0.000 0.833 10 G HN 0.496 nan 8.290 nan 0.000 0.565 11 F N -0.490 119.536 119.950 0.127 0.000 2.274 11 F HA 0.226 4.753 4.527 0.000 0.000 0.288 11 F C 1.291 177.205 175.800 0.191 0.000 1.069 11 F CA 0.231 58.343 58.000 0.187 0.000 1.343 11 F CB 0.550 39.611 39.000 0.102 0.000 1.089 11 F HN 0.279 nan 8.300 nan 0.000 0.517 12 D N 0.270 120.819 120.400 0.248 0.000 2.325 12 D HA -0.008 4.632 4.640 0.000 0.000 0.251 12 D C 1.091 177.364 176.300 -0.045 0.000 1.196 12 D CA 0.053 54.105 54.000 0.086 0.000 0.866 12 D CB 0.475 41.294 40.800 0.033 0.000 1.101 12 D HN 0.307 nan 8.370 nan 0.000 0.476 13 H N 3.771 122.663 119.070 -0.297 0.000 2.372 13 H HA 0.046 4.602 4.556 0.000 0.000 0.301 13 H C 0.891 176.130 175.328 -0.147 0.000 1.065 13 H CA 0.636 56.496 56.048 -0.314 0.000 1.364 13 H CB 0.007 29.440 29.762 -0.549 0.000 1.406 13 H HN 0.330 nan 8.280 nan 0.000 0.521 14 K N 0.748 120.516 120.400 -1.054 0.000 2.520 14 K HA -0.084 4.236 4.320 0.000 0.000 0.197 14 K C 1.807 178.241 176.600 -0.276 0.000 1.043 14 K CA 1.648 57.552 56.287 -0.639 0.000 0.944 14 K CB 0.152 32.319 32.500 -0.555 0.000 0.770 14 K HN 0.674 nan 8.250 nan 0.000 0.480 15 T N -2.197 112.234 114.554 -0.205 0.000 3.085 15 T HA 0.041 4.391 4.350 0.000 0.000 0.241 15 T C 1.533 176.188 174.700 -0.074 0.000 0.988 15 T CA -0.418 61.617 62.100 -0.108 0.000 1.117 15 T CB -0.239 68.584 68.868 -0.076 0.000 0.978 15 T HN 0.037 nan 8.240 nan 0.000 0.454 16 L N 1.898 123.083 121.223 -0.064 0.000 2.447 16 L HA -0.023 4.317 4.340 0.000 0.000 0.225 16 L C 1.563 178.421 176.870 -0.019 0.000 1.148 16 L CA 2.238 57.061 54.840 -0.029 0.000 0.808 16 L CB -0.967 41.091 42.059 -0.001 0.000 0.928 16 L HN 0.383 nan 8.230 nan 0.000 0.448 17 D N -0.234 120.143 120.400 -0.038 0.000 2.197 17 D HA -0.037 4.603 4.640 0.000 0.000 0.212 17 D C 2.148 178.434 176.300 -0.023 0.000 0.963 17 D CA 1.241 55.230 54.000 -0.019 0.000 0.864 17 D CB 0.244 41.032 40.800 -0.021 0.000 1.009 17 D HN 0.273 nan 8.370 nan 0.000 0.479 18 A N -0.277 122.519 122.820 -0.041 0.000 2.125 18 A HA -0.056 4.264 4.320 0.000 0.000 0.219 18 A C 2.095 179.665 177.584 -0.024 0.000 1.156 18 A CA 1.401 53.418 52.037 -0.033 0.000 0.671 18 A CB -0.381 18.593 19.000 -0.042 0.000 0.794 18 A HN 0.233 nan 8.150 nan 0.000 0.459 19 S N -0.883 114.802 115.700 -0.024 0.000 2.562 19 S HA 0.317 4.787 4.470 0.000 0.000 0.221 19 S C 1.799 176.392 174.600 -0.012 0.000 0.975 19 S CA 0.576 58.765 58.200 -0.019 0.000 0.918 19 S CB 0.116 63.303 63.200 -0.021 0.000 0.772 19 S HN 0.753 nan 8.310 nan 0.000 0.531 20 A N 1.415 124.230 122.820 -0.008 0.000 1.909 20 A HA 0.131 4.451 4.320 0.000 0.000 0.210 20 A C 1.908 179.491 177.584 -0.002 0.000 1.273 20 A CA 0.449 52.484 52.037 -0.002 0.000 0.654 20 A CB -0.631 18.372 19.000 0.005 0.000 0.945 20 A HN 0.402 nan 8.150 nan 0.000 0.471 21 Q N -0.338 119.460 119.800 -0.003 0.000 2.291 21 Q HA -0.197 4.143 4.340 0.000 0.000 0.206 21 Q C 2.032 178.029 176.000 -0.005 0.000 0.976 21 Q CA 1.505 57.306 55.803 -0.003 0.000 0.875 21 Q CB -0.012 28.724 28.738 -0.004 0.000 0.927 21 Q HN 0.443 nan 8.270 nan 0.000 0.450 22 K N 0.922 121.317 120.400 -0.008 0.000 2.002 22 K HA -0.129 4.191 4.320 0.000 0.000 0.209 22 K C 1.788 178.385 176.600 -0.006 0.000 1.048 22 K CA 1.431 57.713 56.287 -0.008 0.000 0.930 22 K CB -0.334 32.160 32.500 -0.011 0.000 0.714 22 K HN 0.348 nan 8.250 nan 0.000 0.438 23 I N 1.002 121.569 120.570 -0.006 0.000 2.830 23 I HA -0.176 3.994 4.170 0.000 0.000 0.263 23 I C 2.086 178.201 176.117 -0.003 0.000 1.230 23 I CA 0.213 61.510 61.300 -0.005 0.000 1.480 23 I CB 0.065 38.062 38.000 -0.005 0.000 1.095 23 I HN -0.120 nan 8.210 nan 0.000 0.455 24 V N 0.618 120.530 119.914 -0.002 0.000 2.407 24 V HA -0.165 3.955 4.120 0.000 0.000 0.245 24 V C 2.191 178.285 176.094 -0.001 0.000 1.041 24 V CA 1.663 63.962 62.300 -0.001 0.000 1.040 24 V CB -0.381 31.442 31.823 0.001 0.000 0.671 24 V HN 0.416 nan 8.190 nan 0.000 0.455 25 E N 0.416 120.615 120.200 -0.002 0.000 2.250 25 E HA 0.111 4.461 4.350 0.000 0.000 0.192 25 E C 1.809 178.408 176.600 -0.003 0.000 0.986 25 E CA 0.762 57.160 56.400 -0.002 0.000 0.849 25 E CB -0.113 29.585 29.700 -0.003 0.000 0.797 25 E HN 0.499 nan 8.360 nan 0.000 0.482 26 A N 0.607 123.425 122.820 -0.004 0.000 2.281 26 A HA 0.320 4.640 4.320 0.000 0.000 0.231 26 A C 1.301 178.883 177.584 -0.003 0.000 1.317 26 A CA 0.896 52.931 52.037 -0.004 0.000 0.959 26 A CB -0.353 18.644 19.000 -0.005 0.000 0.900 26 A HN 0.239 nan 8.150 nan 0.000 0.497 27 A N -1.353 121.466 122.820 -0.002 0.000 2.442 27 A HA 0.214 4.534 4.320 0.000 0.000 0.158 27 A C 1.522 179.106 177.584 -0.001 0.000 1.759 27 A CA -0.007 52.028 52.037 -0.002 0.000 1.304 27 A CB -0.021 18.977 19.000 -0.002 0.000 1.570 27 A HN 0.314 nan 8.150 nan 0.000 0.440 28 R N 0.624 121.123 120.500 -0.001 0.000 2.377 28 R HA -0.099 4.241 4.340 0.000 0.000 0.207 28 R C 1.997 178.297 176.300 -0.001 0.000 1.075 28 R CA 1.470 57.570 56.100 -0.001 0.000 1.035 28 R CB -0.142 30.157 30.300 -0.000 0.000 0.857 28 R HN 0.719 nan 8.270 nan 0.000 0.475 29 R N -2.150 118.350 120.500 -0.001 0.000 2.316 29 R HA 0.224 4.564 4.340 0.000 0.000 0.201 29 R C 1.359 177.658 176.300 -0.001 0.000 0.888 29 R CA 0.339 56.438 56.100 -0.001 0.000 1.041 29 R CB 0.197 30.496 30.300 -0.002 0.000 1.115 29 R HN -0.115 nan 8.270 nan 0.000 0.559 30 S N 0.306 116.005 115.700 -0.001 0.000 2.441 30 S HA 0.250 4.720 4.470 0.000 0.000 0.224 30 S C 0.830 175.429 174.600 -0.001 0.000 1.043 30 S CA 0.473 58.672 58.200 -0.001 0.000 0.948 30 S CB 0.697 63.896 63.200 -0.002 0.000 0.810 30 S HN 0.559 nan 8.310 nan 0.000 0.504 31 G N 0.163 108.962 108.800 -0.001 0.000 3.013 31 G HA2 0.729 4.689 3.960 0.000 0.000 0.278 31 G HA3 0.729 4.689 3.960 0.000 0.000 0.278 31 G C -0.069 174.831 174.900 -0.000 0.000 1.353 31 G CA -0.236 44.864 45.100 -0.001 0.000 1.043 31 G HN 0.376 nan 8.290 nan 0.000 0.523 32 A N -0.773 122.047 122.820 -0.000 0.000 2.404 32 A HA 0.416 4.736 4.320 0.000 0.000 0.258 32 A C 0.840 178.425 177.584 0.000 0.000 1.644 32 A CA 0.035 52.072 52.037 0.000 0.000 0.847 32 A CB -0.466 18.534 19.000 0.000 0.000 1.473 32 A HN 0.620 nan 8.150 nan 0.000 0.602 33 Q N -1.198 118.602 119.800 0.001 0.000 2.421 33 Q HA 0.408 4.748 4.340 0.000 0.000 0.255 33 Q C -1.246 174.755 176.000 0.001 0.000 1.013 33 Q CA 0.122 55.926 55.803 0.001 0.000 0.895 33 Q CB 0.834 29.573 28.738 0.001 0.000 1.271 33 Q HN 0.396 nan 8.270 nan 0.000 0.460 34 V N 1.900 121.815 119.914 0.001 0.000 2.525 34 V HA 0.129 4.249 4.120 0.000 0.000 0.299 34 V C -0.282 175.814 176.094 0.003 0.000 1.034 34 V CA -0.930 61.371 62.300 0.002 0.000 0.863 34 V CB 1.691 33.514 31.823 0.001 0.000 0.999 34 V HN 0.916 nan 8.190 nan 0.000 0.423 35 S N 3.452 119.154 115.700 0.003 0.000 2.629 35 S HA 0.232 4.703 4.470 0.000 0.000 0.302 35 S C 0.924 175.527 174.600 0.005 0.000 1.244 35 S CA 0.066 58.269 58.200 0.004 0.000 1.098 35 S CB 0.321 63.524 63.200 0.005 0.000 0.858 35 S HN 1.417 nan 8.310 nan 0.000 0.502 36 G N 3.509 112.312 108.800 0.006 0.000 2.818 36 G HA2 0.226 4.186 3.960 0.000 0.000 0.235 36 G HA3 0.226 4.186 3.960 0.000 0.000 0.235 36 G C -2.614 172.291 174.900 0.008 0.000 1.244 36 G CA -1.112 43.992 45.100 0.007 0.000 0.853 36 G HN 0.627 nan 8.290 nan 0.000 0.596 37 P HA 0.117 nan 4.420 nan 0.000 0.263 37 P C 0.203 177.513 177.300 0.016 0.000 1.247 37 P CA 0.187 63.295 63.100 0.013 0.000 0.876 37 P CB -0.021 31.688 31.700 0.013 0.000 0.928 38 I N 2.846 123.426 120.570 0.016 0.000 2.312 38 I HA 0.462 4.632 4.170 0.000 0.000 0.291 38 I C -2.400 173.732 176.117 0.025 0.000 1.031 38 I CA -2.922 58.389 61.300 0.018 0.000 1.293 38 I CB 1.365 39.374 38.000 0.015 0.000 1.403 38 I HN 0.103 nan 8.210 nan 0.000 0.484 39 P HA 0.304 nan 4.420 nan 0.000 0.291 39 P C -0.451 176.871 177.300 0.037 0.000 1.340 39 P CA -0.254 62.871 63.100 0.041 0.000 0.799 39 P CB 1.439 33.167 31.700 0.047 0.000 0.917 40 L N 6.183 127.429 121.223 0.038 0.000 2.452 40 L HA 0.254 4.594 4.340 0.000 0.000 0.267 40 L C -1.426 175.463 176.870 0.032 0.000 1.188 40 L CA -1.967 52.890 54.840 0.030 0.000 0.821 40 L CB 0.293 42.368 42.059 0.027 0.000 1.102 40 L HN 0.230 nan 8.230 nan 0.000 0.470 41 P HA -0.007 nan 4.420 nan 0.000 0.263 41 P C -0.422 176.878 177.300 0.001 0.000 1.195 41 P CA -0.108 62.998 63.100 0.010 0.000 0.762 41 P CB 0.274 31.977 31.700 0.003 0.000 0.799 42 T N 4.642 119.187 114.554 -0.016 0.000 2.855 42 T HA 0.111 4.461 4.350 0.000 0.000 0.314 42 T C 0.687 175.338 174.700 -0.082 0.000 1.077 42 T CA -0.098 61.950 62.100 -0.086 0.000 1.095 42 T CB 0.135 68.870 68.868 -0.221 0.000 0.987 42 T HN 0.289 nan 8.240 nan 0.000 0.546 43 R N 1.616 122.063 120.500 -0.089 0.000 2.387 43 R HA 0.537 4.877 4.340 0.000 0.000 0.314 43 R C -0.887 175.385 176.300 -0.046 0.000 0.958 43 R CA -0.587 55.490 56.100 -0.037 0.000 0.846 43 R CB 1.136 31.445 30.300 0.014 0.000 1.147 43 R HN 0.357 nan 8.270 nan 0.000 0.447 44 V N 3.268 123.162 119.914 -0.033 0.000 2.612 44 V HA 0.504 4.624 4.120 0.000 0.000 0.301 44 V C 0.613 176.714 176.094 0.012 0.000 1.046 44 V CA -0.742 61.544 62.300 -0.024 0.000 0.946 44 V CB 1.832 33.634 31.823 -0.036 0.000 1.003 44 V HN 0.629 nan 8.190 nan 0.000 0.459 45 R N 2.416 122.946 120.500 0.049 0.000 2.754 45 R HA 0.368 4.708 4.340 0.000 0.000 0.255 45 R C -0.558 175.849 176.300 0.179 0.000 1.723 45 R CA -0.719 55.443 56.100 0.103 0.000 1.596 45 R CB 0.407 30.840 30.300 0.222 0.000 1.424 45 R HN 0.703 nan 8.270 nan 0.000 0.662 46 R N 0.912 121.432 120.500 0.034 0.000 2.623 46 R HA 0.111 4.451 4.340 0.000 0.000 0.271 46 R C -0.769 175.532 176.300 0.001 0.000 1.043 46 R CA 0.775 56.896 56.100 0.035 0.000 1.083 46 R CB 0.237 30.473 30.300 -0.108 0.000 0.974 46 R HN 0.154 nan 8.270 nan 0.000 0.436 47 F N 0.626 120.564 119.950 -0.020 0.000 2.500 47 F HA 0.278 4.805 4.527 0.000 0.000 0.349 47 F C -0.031 175.728 175.800 -0.068 0.000 1.127 47 F CA -0.487 57.517 58.000 0.006 0.000 0.998 47 F CB 1.839 40.902 39.000 0.105 0.000 1.237 47 F HN 0.342 nan 8.300 nan 0.000 0.439 48 T N 3.602 118.184 114.554 0.047 0.000 2.837 48 T HA 0.673 5.023 4.350 0.000 0.000 0.285 48 T C -0.840 173.849 174.700 -0.019 0.000 0.984 48 T CA -0.442 61.678 62.100 0.033 0.000 1.049 48 T CB 1.668 70.585 68.868 0.082 0.000 0.947 48 T HN 0.438 nan 8.240 nan 0.000 0.472 49 V N 3.996 123.858 119.914 -0.087 0.000 3.216 49 V HA 0.615 4.735 4.120 0.000 0.000 0.302 49 V C -1.657 174.394 176.094 -0.072 0.000 1.286 49 V CA -1.266 61.005 62.300 -0.047 0.000 1.048 49 V CB 2.171 33.997 31.823 0.005 0.000 1.081 49 V HN 0.826 nan 8.190 nan 0.000 0.442 50 I N 2.137 122.691 120.570 -0.025 0.000 2.342 50 I HA 0.546 4.716 4.170 0.000 0.000 0.291 50 I C 1.234 177.363 176.117 0.019 0.000 1.010 50 I CA -0.188 61.103 61.300 -0.015 0.000 1.308 50 I CB 0.702 38.705 38.000 0.006 0.000 1.400 50 I HN 0.799 nan 8.210 nan 0.000 0.488 51 R N 4.136 124.642 120.500 0.009 0.000 2.113 51 R HA -0.116 4.224 4.340 0.000 0.000 0.244 51 R C 1.245 177.586 176.300 0.068 0.000 1.142 51 R CA 1.560 57.681 56.100 0.034 0.000 0.953 51 R CB -0.436 29.869 30.300 0.009 0.000 0.860 51 R HN 0.889 nan 8.270 nan 0.000 0.438 52 G N 1.118 109.978 108.800 0.101 0.000 2.441 52 G HA2 0.111 4.071 3.960 0.000 0.000 0.243 52 G HA3 0.111 4.071 3.960 0.000 0.000 0.243 52 G C -1.595 173.409 174.900 0.175 0.000 1.281 52 G CA -1.011 44.203 45.100 0.189 0.000 0.854 52 G HN 0.154 nan 8.290 nan 0.000 0.560 53 P HA 0.053 nan 4.420 nan 0.000 0.240 53 P C 0.602 178.054 177.300 0.253 0.000 1.190 53 P CA 0.435 63.638 63.100 0.170 0.000 0.781 53 P CB 0.382 32.162 31.700 0.134 0.000 0.931 54 F N 0.658 120.636 119.950 0.046 0.000 2.444 54 F HA 0.456 4.983 4.527 0.000 0.000 0.263 54 F C 0.046 175.803 175.800 -0.072 0.000 0.912 54 F CA 0.361 58.353 58.000 -0.012 0.000 1.122 54 F CB 0.496 39.483 39.000 -0.022 0.000 1.246 54 F HN -0.410 nan 8.300 nan 0.000 0.752 55 K N 0.413 120.692 120.400 -0.202 0.000 2.762 55 K HA 0.257 4.577 4.320 0.000 0.000 0.272 55 K C -1.512 174.715 176.600 -0.622 0.000 1.093 55 K CA -0.218 55.818 56.287 -0.418 0.000 1.048 55 K CB 0.522 32.691 32.500 -0.552 0.000 1.304 55 K HN 0.285 nan 8.250 nan 0.000 0.511 56 H N 1.396 120.449 119.070 -0.028 0.000 3.411 56 H HA 0.015 4.571 4.556 0.000 0.000 0.232 56 H C 0.522 175.831 175.328 -0.032 0.000 1.322 56 H CA -0.365 55.673 56.048 -0.016 0.000 1.077 56 H CB 0.922 30.689 29.762 0.007 0.000 2.741 56 H HN 0.371 nan 8.280 nan 0.000 0.596 57 K N 0.958 121.364 120.400 0.009 0.000 2.540 57 K HA -0.187 4.133 4.320 0.000 0.000 0.198 57 K C 0.181 176.773 176.600 -0.013 0.000 1.046 57 K CA 1.441 57.718 56.287 -0.016 0.000 0.930 57 K CB 0.208 32.681 32.500 -0.044 0.000 0.761 57 K HN 0.409 nan 8.250 nan 0.000 0.505 58 D N -1.979 118.426 120.400 0.008 0.000 2.607 58 D HA 0.025 4.665 4.640 0.000 0.000 0.253 58 D C -0.552 175.735 176.300 -0.023 0.000 1.171 58 D CA -0.269 53.723 54.000 -0.014 0.000 1.084 58 D CB 0.556 41.352 40.800 -0.005 0.000 1.203 58 D HN -0.081 nan 8.370 nan 0.000 0.629 59 S N 0.232 115.910 115.700 -0.036 0.000 3.290 59 S HA -0.230 4.240 4.470 0.000 0.000 0.236 59 S C 0.708 175.273 174.600 -0.059 0.000 0.622 59 S CA 0.694 58.865 58.200 -0.049 0.000 1.360 59 S CB -0.936 62.243 63.200 -0.036 0.000 0.818 59 S HN 0.360 nan 8.310 nan 0.000 0.366 60 R N 0.906 121.349 120.500 -0.094 0.000 2.515 60 R HA 0.669 5.009 4.340 0.000 0.000 0.209 60 R C 0.091 176.303 176.300 -0.146 0.000 1.255 60 R CA -0.911 55.126 56.100 -0.105 0.000 1.006 60 R CB 0.367 30.593 30.300 -0.123 0.000 1.839 60 R HN 0.463 nan 8.270 nan 0.000 0.514 61 E N 0.161 120.247 120.200 -0.190 0.000 2.354 61 E HA 0.216 4.566 4.350 0.000 0.000 0.283 61 E C -1.815 174.578 176.600 -0.345 0.000 0.938 61 E CA -0.733 55.544 56.400 -0.205 0.000 0.777 61 E CB 1.773 31.428 29.700 -0.075 0.000 1.222 61 E HN 0.849 nan 8.360 nan 0.000 0.423 62 H N 1.780 120.593 119.070 -0.427 0.000 2.930 62 H HA 0.621 5.177 4.556 0.000 0.000 0.371 62 H C -1.155 173.872 175.328 -0.502 0.000 1.169 62 H CA -0.998 54.675 56.048 -0.626 0.000 1.157 62 H CB 1.045 30.637 29.762 -0.283 0.000 1.789 62 H HN 0.211 nan 8.280 nan 0.000 0.547 63 F N -0.070 119.965 119.950 0.142 0.000 2.732 63 F HA 0.547 5.074 4.527 0.000 0.000 0.394 63 F C -0.077 175.743 175.800 0.034 0.000 1.194 63 F CA -1.148 56.879 58.000 0.045 0.000 1.127 63 F CB 0.993 40.009 39.000 0.026 0.000 1.470 63 F HN 0.812 nan 8.300 nan 0.000 0.505 64 E N -0.098 120.257 120.200 0.258 0.000 2.390 64 E HA 0.554 4.904 4.350 0.000 0.000 0.280 64 E C -2.223 174.418 176.600 0.070 0.000 0.992 64 E CA -1.049 55.451 56.400 0.166 0.000 0.790 64 E CB 2.352 32.086 29.700 0.056 0.000 1.248 64 E HN 0.499 nan 8.360 nan 0.000 0.447 65 L N 2.276 123.533 121.223 0.057 0.000 2.301 65 L HA 0.429 4.769 4.340 0.000 0.000 0.278 65 L C -0.613 176.208 176.870 -0.081 0.000 1.022 65 L CA -0.390 54.382 54.840 -0.115 0.000 0.854 65 L CB 0.645 42.612 42.059 -0.153 0.000 1.226 65 L HN 0.529 nan 8.230 nan 0.000 0.429 66 R N 2.982 123.426 120.500 -0.092 0.000 2.390 66 R HA 0.483 4.823 4.340 0.000 0.000 0.291 66 R C -0.526 175.813 176.300 0.066 0.000 1.070 66 R CA -0.251 55.801 56.100 -0.081 0.000 1.014 66 R CB 0.753 30.989 30.300 -0.106 0.000 1.007 66 R HN 0.515 nan 8.270 nan 0.000 0.466 67 T N 3.530 118.073 114.554 -0.019 0.000 3.150 67 T HA 0.190 4.540 4.350 0.000 0.000 0.383 67 T C -0.960 173.727 174.700 -0.021 0.000 1.313 67 T CA -0.791 61.408 62.100 0.164 0.000 1.235 67 T CB 0.088 69.073 68.868 0.194 0.000 1.088 67 T HN 0.477 nan 8.240 nan 0.000 0.556 68 H N 1.964 121.116 119.070 0.136 0.000 2.683 68 H HA 0.413 4.969 4.556 0.000 0.000 0.339 68 H C 0.411 175.772 175.328 0.055 0.000 1.081 68 H CA -0.362 55.736 56.048 0.083 0.000 1.432 68 H CB 0.448 30.268 29.762 0.098 0.000 1.462 68 H HN 0.293 nan 8.280 nan 0.000 0.557 69 N N 3.018 121.801 118.700 0.138 0.000 2.399 69 N HA 0.329 5.069 4.740 0.000 0.000 0.280 69 N C -0.539 175.014 175.510 0.073 0.000 1.008 69 N CA -0.642 52.456 53.050 0.081 0.000 0.894 69 N CB 2.113 40.628 38.487 0.046 0.000 1.273 69 N HN 0.462 nan 8.380 nan 0.000 0.486 70 R N 1.088 121.623 120.500 0.058 0.000 2.637 70 R HA 0.577 4.917 4.340 0.000 0.000 0.291 70 R C -1.009 175.307 176.300 0.027 0.000 0.963 70 R CA -0.899 55.228 56.100 0.045 0.000 0.901 70 R CB 2.099 32.426 30.300 0.045 0.000 1.160 70 R HN 0.338 nan 8.270 nan 0.000 0.457 71 L N 2.314 123.550 121.223 0.022 0.000 2.401 71 L HA 0.646 4.986 4.340 0.000 0.000 0.266 71 L C -1.539 175.338 176.870 0.012 0.000 0.991 71 L CA -0.688 54.161 54.840 0.014 0.000 0.818 71 L CB 2.457 44.524 42.059 0.013 0.000 1.321 71 L HN 0.367 nan 8.230 nan 0.000 0.413 72 V N 3.110 123.029 119.914 0.008 0.000 2.777 72 V HA 0.618 4.738 4.120 0.000 0.000 0.306 72 V C -1.477 174.619 176.094 0.004 0.000 1.112 72 V CA -0.727 61.577 62.300 0.006 0.000 0.917 72 V CB 2.105 33.930 31.823 0.005 0.000 1.018 72 V HN 0.749 nan 8.190 nan 0.000 0.426 73 D N 3.331 123.733 120.400 0.004 0.000 2.601 73 D HA 0.657 5.297 4.640 0.000 0.000 0.230 73 D C -0.605 175.696 176.300 0.002 0.000 1.106 73 D CA -0.246 53.755 54.000 0.003 0.000 0.873 73 D CB 2.850 43.652 40.800 0.003 0.000 1.515 73 D HN 0.604 nan 8.370 nan 0.000 0.468 74 I N -0.942 119.628 120.570 0.001 0.000 2.562 74 I HA 0.468 4.638 4.170 0.000 0.000 0.301 74 I C 1.352 177.469 176.117 0.001 0.000 1.003 74 I CA -0.919 60.381 61.300 0.001 0.000 1.127 74 I CB 1.868 39.868 38.000 0.000 0.000 1.304 74 I HN 0.374 nan 8.210 nan 0.000 0.446 75 I N 1.340 121.911 120.570 0.001 0.000 2.368 75 I HA 0.206 4.376 4.170 0.000 0.000 0.238 75 I C 0.304 176.421 176.117 0.000 0.000 1.076 75 I CA 0.606 61.907 61.300 0.001 0.000 1.397 75 I CB -0.292 37.709 38.000 0.001 0.000 1.141 75 I HN 0.515 nan 8.210 nan 0.000 0.430 76 N N 3.428 122.128 118.700 0.000 0.000 2.500 76 N HA 0.275 5.015 4.740 0.000 0.000 0.236 76 N C -2.348 173.162 175.510 -0.000 0.000 1.022 76 N CA -1.797 51.253 53.050 0.000 0.000 0.935 76 N CB 0.594 39.081 38.487 0.000 0.000 1.147 76 N HN 0.277 nan 8.380 nan 0.000 0.512 77 P HA -0.075 nan 4.420 nan 0.000 0.235 77 P C -0.543 176.757 177.300 -0.001 0.000 1.670 77 P CA -0.064 63.036 63.100 -0.001 0.000 1.017 77 P CB -0.240 31.459 31.700 -0.001 0.000 1.945 78 N N 2.375 121.074 118.700 -0.001 0.000 2.483 78 N HA -0.015 4.725 4.740 0.000 0.000 0.264 78 N C 1.211 176.720 175.510 -0.001 0.000 1.197 78 N CA -0.142 52.907 53.050 -0.001 0.000 0.927 78 N CB 0.716 39.202 38.487 -0.001 0.000 1.065 78 N HN 0.018 nan 8.380 nan 0.000 0.461 79 R N 3.023 123.522 120.500 -0.001 0.000 2.280 79 R HA -0.070 4.270 4.340 0.000 0.000 0.207 79 R C 1.196 177.495 176.300 -0.002 0.000 1.043 79 R CA 0.548 56.647 56.100 -0.001 0.000 1.006 79 R CB -0.145 30.154 30.300 -0.001 0.000 0.885 79 R HN 0.613 nan 8.270 nan 0.000 0.467 80 K N 0.064 120.463 120.400 -0.002 0.000 2.487 80 K HA 0.027 4.347 4.320 0.000 0.000 0.192 80 K C 0.742 177.341 176.600 -0.002 0.000 1.027 80 K CA 0.695 56.980 56.287 -0.002 0.000 1.054 80 K CB 0.451 32.950 32.500 -0.002 0.000 0.824 80 K HN -0.041 nan 8.250 nan 0.000 0.510 81 T N 0.514 115.066 114.554 -0.002 0.000 3.042 81 T HA 0.107 4.457 4.350 0.000 0.000 0.245 81 T C 1.113 175.812 174.700 -0.003 0.000 1.029 81 T CA 0.086 62.184 62.100 -0.002 0.000 1.120 81 T CB 0.255 69.122 68.868 -0.002 0.000 0.917 81 T HN 0.070 nan 8.240 nan 0.000 0.467 82 I N 2.217 122.786 120.570 -0.002 0.000 3.605 82 I HA 0.146 4.316 4.170 0.000 0.000 0.301 82 I C 1.847 177.962 176.117 -0.003 0.000 1.267 82 I CA 0.639 61.938 61.300 -0.003 0.000 1.236 82 I CB -1.205 36.794 38.000 -0.002 0.000 1.010 82 I HN 0.417 nan 8.210 nan 0.000 0.491 83 E N 1.062 121.260 120.200 -0.003 0.000 2.075 83 E HA -0.104 4.246 4.350 0.000 0.000 0.193 83 E C 1.689 178.287 176.600 -0.003 0.000 0.950 83 E CA 0.353 56.751 56.400 -0.003 0.000 0.859 83 E CB 0.278 29.976 29.700 -0.003 0.000 0.846 83 E HN 0.394 nan 8.360 nan 0.000 0.467 84 Q N 0.972 120.770 119.800 -0.004 0.000 1.858 84 Q HA -0.083 4.258 4.340 0.000 0.000 0.224 84 Q C 2.442 178.439 176.000 -0.005 0.000 0.980 84 Q CA 1.715 57.516 55.803 -0.004 0.000 0.868 84 Q CB -0.365 28.371 28.738 -0.004 0.000 0.920 84 Q HN 0.260 nan 8.270 nan 0.000 0.427 85 L N 0.162 121.382 121.223 -0.005 0.000 2.064 85 L HA -0.285 4.055 4.340 0.000 0.000 0.216 85 L C 2.584 179.451 176.870 -0.005 0.000 1.077 85 L CA 1.308 56.145 54.840 -0.005 0.000 0.766 85 L CB -0.618 41.438 42.059 -0.005 0.000 0.890 85 L HN 0.450 nan 8.230 nan 0.000 0.435 86 M N 0.387 119.984 119.600 -0.005 0.000 2.255 86 M HA -0.201 4.279 4.480 0.000 0.000 0.259 86 M C 1.523 177.819 176.300 -0.005 0.000 1.071 86 M CA 2.495 57.793 55.300 -0.005 0.000 1.074 86 M CB -0.566 32.031 32.600 -0.004 0.000 1.384 86 M HN 0.445 nan 8.290 nan 0.000 0.415 87 T N -4.658 109.893 114.554 -0.005 0.000 3.252 87 T HA 0.189 4.539 4.350 0.000 0.000 0.295 87 T C 0.506 175.202 174.700 -0.006 0.000 0.897 87 T CA -0.152 61.945 62.100 -0.006 0.000 0.905 87 T CB -0.712 68.153 68.868 -0.005 0.000 1.202 87 T HN 0.217 nan 8.240 nan 0.000 0.592 88 L N 3.319 124.538 121.223 -0.006 0.000 2.801 88 L HA 0.320 4.660 4.340 0.000 0.000 0.250 88 L C -0.561 176.304 176.870 -0.008 0.000 1.222 88 L CA -0.023 54.813 54.840 -0.007 0.000 1.054 88 L CB -1.125 40.931 42.059 -0.007 0.000 1.330 88 L HN 0.141 nan 8.230 nan 0.000 0.426 89 D N 1.262 121.657 120.400 -0.009 0.000 2.412 89 D HA -0.033 4.607 4.640 0.000 0.000 0.257 89 D C 0.249 176.542 176.300 -0.011 0.000 1.217 89 D CA 0.386 54.379 54.000 -0.010 0.000 0.897 89 D CB 1.351 42.144 40.800 -0.011 0.000 1.132 89 D HN 0.147 nan 8.370 nan 0.000 0.493 90 L N 5.273 126.489 121.223 -0.013 0.000 3.083 90 L HA 0.247 4.587 4.340 0.000 0.000 0.286 90 L C -2.321 174.539 176.870 -0.016 0.000 1.307 90 L CA -1.131 53.701 54.840 -0.014 0.000 0.897 90 L CB 0.616 42.667 42.059 -0.013 0.000 1.306 90 L HN 0.180 nan 8.230 nan 0.000 0.569 91 P HA 0.361 nan 4.420 nan 0.000 0.301 91 P C -0.067 177.221 177.300 -0.020 0.000 1.338 91 P CA -0.295 62.792 63.100 -0.021 0.000 0.834 91 P CB 2.302 33.988 31.700 -0.023 0.000 0.967 92 T N 0.784 115.326 114.554 -0.021 0.000 3.056 92 T HA 0.240 4.590 4.350 0.000 0.000 0.241 92 T C 1.115 175.805 174.700 -0.018 0.000 1.006 92 T CA 1.024 63.114 62.100 -0.017 0.000 1.115 92 T CB -0.381 68.479 68.868 -0.014 0.000 0.939 92 T HN 0.494 nan 8.240 nan 0.000 0.462 93 G N 1.128 109.915 108.800 -0.021 0.000 4.379 93 G HA2 0.535 4.495 3.960 0.000 0.000 0.290 93 G HA3 0.535 4.495 3.960 0.000 0.000 0.290 93 G C -0.820 174.048 174.900 -0.054 0.000 1.065 93 G CA -0.072 45.014 45.100 -0.024 0.000 0.833 93 G HN 0.387 nan 8.290 nan 0.000 0.512 94 V N 0.144 120.024 119.914 -0.057 0.000 2.686 94 V HA 0.498 4.618 4.120 0.000 0.000 0.306 94 V C -0.887 175.167 176.094 -0.067 0.000 1.065 94 V CA -0.848 61.411 62.300 -0.069 0.000 0.894 94 V CB 2.221 34.017 31.823 -0.044 0.000 1.004 94 V HN 0.229 nan 8.190 nan 0.000 0.424 95 E N 3.981 124.130 120.200 -0.084 0.000 2.227 95 E HA 0.753 5.103 4.350 0.000 0.000 0.268 95 E C -0.909 175.662 176.600 -0.048 0.000 0.990 95 E CA -0.484 55.875 56.400 -0.067 0.000 0.856 95 E CB 1.560 31.209 29.700 -0.085 0.000 1.159 95 E HN 0.604 nan 8.360 nan 0.000 0.401 96 I N -1.233 119.316 120.570 -0.035 0.000 2.827 96 I HA 0.597 4.767 4.170 0.000 0.000 0.298 96 I C -0.800 175.306 176.117 -0.018 0.000 1.235 96 I CA -0.801 60.485 61.300 -0.024 0.000 1.021 96 I CB 1.797 39.785 38.000 -0.019 0.000 1.259 96 I HN 0.360 nan 8.210 nan 0.000 0.427 97 E N 3.571 123.763 120.200 -0.013 0.000 2.277 97 E HA 0.761 5.111 4.350 0.000 0.000 0.266 97 E C -1.392 175.204 176.600 -0.007 0.000 0.901 97 E CA -0.687 55.707 56.400 -0.010 0.000 0.782 97 E CB 3.203 32.898 29.700 -0.008 0.000 1.228 97 E HN 0.594 nan 8.360 nan 0.000 0.424 98 I N 1.696 122.263 120.570 -0.005 0.000 2.610 98 I HA 0.307 4.477 4.170 0.000 0.000 0.289 98 I C -0.377 175.738 176.117 -0.003 0.000 1.163 98 I CA -0.630 60.668 61.300 -0.004 0.000 1.044 98 I CB 1.457 39.454 38.000 -0.004 0.000 1.251 98 I HN 0.105 nan 8.210 nan 0.000 0.424 99 K N 2.945 123.344 120.400 -0.002 0.000 2.399 99 K HA 0.881 5.201 4.320 0.000 0.000 0.260 99 K C -0.888 175.712 176.600 -0.000 0.000 1.049 99 K CA -0.973 55.314 56.287 -0.001 0.000 0.890 99 K CB 2.087 34.586 32.500 -0.000 0.000 1.430 99 K HN 0.470 nan 8.250 nan 0.000 0.459 100 T N -0.182 114.372 114.554 -0.000 0.000 3.670 100 T HA 0.522 4.872 4.350 0.000 0.000 0.238 100 T C -0.785 173.915 174.700 0.000 0.000 0.793 100 T CA -0.247 61.853 62.100 0.000 0.000 1.523 100 T CB 0.059 68.927 68.868 -0.000 0.000 0.854 100 T HN 0.686 nan 8.240 nan 0.000 0.591 101 V N 0.000 119.914 119.914 0.001 0.000 2.409 101 V HA 0.000 4.120 4.120 0.000 0.000 0.244 101 V CA 0.000 nan 62.300 nan 0.000 1.235 101 V CB 0.000 nan 31.823 nan 0.000 1.184 101 V HN 0.000 nan 8.190 nan 0.000 0.556