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 2dyr_1_T DATA FIRST_RESID 1 DATA SEQUENCE ASAAKGDHGG XGARTWRFLT FGLALPSVAL CTLNSWLHSG HRERPAFIPY DATA SEQUENCE HHLRIRTKPF SWGDGNHTFF HNPRVNPLPT GYEK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.565 177.584 -0.031 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 2 S N -1.603 114.071 115.700 -0.043 0.000 2.911 2 S HA 0.546 5.016 4.470 -0.000 0.000 0.261 2 S C 0.797 175.358 174.600 -0.065 0.000 1.021 2 S CA 1.595 59.754 58.200 -0.070 0.000 1.222 2 S CB -0.582 62.562 63.200 -0.092 0.000 1.171 2 S HN 2.650 nan 8.310 nan 0.000 0.669 3 A N 1.295 124.088 122.820 -0.045 0.000 4.793 3 A HA 0.092 4.412 4.320 -0.000 0.000 0.289 3 A C 1.004 178.560 177.584 -0.047 0.000 2.136 3 A CA 0.945 52.956 52.037 -0.043 0.000 0.718 3 A CB -1.930 17.040 19.000 -0.049 0.000 1.188 3 A HN 1.949 nan 8.150 nan 0.000 0.343 4 A N -2.228 120.557 122.820 -0.057 0.000 2.402 4 A HA 0.406 4.726 4.320 -0.000 0.000 0.220 4 A C 0.506 178.053 177.584 -0.063 0.000 2.882 4 A CA 1.106 53.111 52.037 -0.053 0.000 1.576 4 A CB -0.533 18.441 19.000 -0.042 0.000 0.195 4 A HN 0.824 nan 8.150 nan 0.000 0.557 5 K N -1.341 119.011 120.400 -0.080 0.000 3.705 5 K HA 0.741 5.061 4.320 -0.000 0.000 0.259 5 K C 1.287 177.836 176.600 -0.086 0.000 0.995 5 K CA -0.017 56.212 56.287 -0.097 0.000 1.722 5 K CB 0.424 32.836 32.500 -0.147 0.000 3.149 5 K HN 0.415 nan 8.250 nan 0.000 0.897 6 G N -0.362 108.383 108.800 -0.090 0.000 4.253 6 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.169 6 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.169 6 G C 0.324 175.226 174.900 0.003 0.000 1.295 6 G CA 0.790 45.857 45.100 -0.055 0.000 1.021 6 G HN 0.605 nan 8.290 nan 0.000 0.381 7 D N 0.513 120.898 120.400 -0.026 0.000 2.779 7 D HA -0.427 4.213 4.640 -0.000 0.000 0.587 7 D C 1.375 177.720 176.300 0.075 0.000 0.565 7 D CA 3.328 57.322 54.000 -0.009 0.000 1.496 7 D CB -0.828 39.915 40.800 -0.096 0.000 0.194 7 D HN 0.624 nan 8.370 nan 0.000 0.195 8 H N -2.376 116.645 119.070 -0.083 0.000 3.486 8 H HA -0.207 4.349 4.556 -0.000 0.000 0.251 8 H C 1.398 176.712 175.328 -0.022 0.000 1.043 8 H CA 1.667 57.686 56.048 -0.048 0.000 1.205 8 H CB -1.545 28.192 29.762 -0.042 0.000 1.257 8 H HN 0.368 nan 8.280 nan 0.000 0.318 9 G N -0.774 108.059 108.800 0.055 0.000 2.471 9 G HA2 0.312 4.272 3.960 -0.000 0.000 0.219 9 G HA3 0.312 4.272 3.960 -0.000 0.000 0.219 9 G C 0.847 175.758 174.900 0.018 0.000 1.125 9 G CA 0.893 46.014 45.100 0.036 0.000 0.775 9 G HN 0.835 nan 8.290 nan 0.000 0.548 13 A N -0.344 122.587 122.820 0.186 0.000 1.902 13 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 13 A C 2.230 179.915 177.584 0.169 0.000 1.181 13 A CA 2.318 54.462 52.037 0.178 0.000 0.623 13 A CB -0.497 18.563 19.000 0.100 0.000 0.818 13 A HN 0.613 nan 8.150 nan 0.000 0.443 14 R N -1.003 119.571 120.500 0.123 0.000 2.096 14 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 14 R C 2.136 178.518 176.300 0.137 0.000 1.127 14 R CA 1.929 58.095 56.100 0.110 0.000 0.968 14 R CB -0.462 29.886 30.300 0.081 0.000 0.861 14 R HN 0.517 nan 8.270 nan 0.000 0.440 15 T N -0.606 113.998 114.554 0.084 0.000 2.777 15 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 15 T C 1.093 175.697 174.700 -0.160 0.000 1.040 15 T CA 1.488 63.560 62.100 -0.048 0.000 1.141 15 T CB -0.248 68.480 68.868 -0.234 0.000 0.868 15 T HN 0.448 nan 8.240 nan 0.000 0.444 16 W N 1.546 122.858 121.300 0.021 0.000 2.467 16 W HA 0.116 4.776 4.660 -0.000 0.000 0.275 16 W C 2.663 179.160 176.519 -0.036 0.000 1.239 16 W CA 0.092 57.425 57.345 -0.020 0.000 1.266 16 W CB -0.101 29.334 29.460 -0.043 0.000 1.112 16 W HN 0.054 nan 8.180 nan 0.000 0.576 17 R N 0.293 120.891 120.500 0.163 0.000 2.090 17 R HA -0.146 4.194 4.340 -0.000 0.000 0.228 17 R C 2.096 178.451 176.300 0.093 0.000 1.110 17 R CA 1.269 57.386 56.100 0.028 0.000 0.973 17 R CB -1.037 29.317 30.300 0.089 0.000 0.869 17 R HN 0.274 nan 8.270 nan 0.000 0.440 18 F N 1.222 121.169 119.950 -0.005 0.000 2.095 18 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 18 F C 2.006 177.790 175.800 -0.028 0.000 1.104 18 F CA 0.968 58.974 58.000 0.011 0.000 1.232 18 F CB 0.032 39.011 39.000 -0.037 0.000 0.987 18 F HN 0.031 nan 8.300 nan 0.000 0.475 19 L N -0.425 120.848 121.223 0.083 0.000 2.093 19 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 19 L C 2.306 179.188 176.870 0.020 0.000 1.085 19 L CA 1.497 56.309 54.840 -0.046 0.000 0.755 19 L CB -0.944 41.001 42.059 -0.189 0.000 0.904 19 L HN 0.131 nan 8.230 nan 0.000 0.435 20 T N -0.332 114.205 114.554 -0.027 0.000 2.674 20 T HA -0.163 4.187 4.350 -0.000 0.000 0.265 20 T C 1.578 176.216 174.700 -0.103 0.000 1.039 20 T CA 1.623 63.626 62.100 -0.162 0.000 1.150 20 T CB -0.336 68.257 68.868 -0.458 0.000 0.864 20 T HN 0.209 nan 8.240 nan 0.000 0.427 21 F N 0.526 120.540 119.950 0.108 0.000 2.473 21 F HA 0.247 4.774 4.527 0.000 0.000 0.294 21 F C 2.595 178.454 175.800 0.098 0.000 1.103 21 F CA 0.105 58.155 58.000 0.084 0.000 1.442 21 F CB -0.003 39.033 39.000 0.061 0.000 1.097 21 F HN 0.235 nan 8.300 nan 0.000 0.547 22 G N -0.675 108.320 108.800 0.323 0.000 2.796 22 G HA2 0.061 4.021 3.960 -0.000 0.000 0.210 22 G HA3 0.061 4.021 3.960 -0.000 0.000 0.210 22 G C 1.079 176.060 174.900 0.134 0.000 1.146 22 G CA 0.460 45.718 45.100 0.263 0.000 0.779 22 G HN 0.268 nan 8.290 nan 0.000 0.535 23 L N -0.777 120.499 121.223 0.089 0.000 2.691 23 L HA 0.631 4.971 4.340 -0.000 0.000 0.185 23 L C 2.648 179.539 176.870 0.035 0.000 1.081 23 L CA 1.384 56.244 54.840 0.034 0.000 0.865 23 L CB -0.568 41.481 42.059 -0.018 0.000 1.370 23 L HN 0.013 nan 8.230 nan 0.000 0.488 24 A N 0.601 123.443 122.820 0.037 0.000 1.845 24 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 24 A C 2.159 179.766 177.584 0.039 0.000 1.195 24 A CA 2.298 54.354 52.037 0.030 0.000 0.616 24 A CB -1.150 17.865 19.000 0.024 0.000 0.832 24 A HN 0.464 nan 8.150 nan 0.000 0.443 25 L N -0.671 120.595 121.223 0.070 0.000 2.083 25 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 25 L C -0.479 176.431 176.870 0.068 0.000 1.083 25 L CA 1.356 56.249 54.840 0.089 0.000 0.752 25 L CB -1.432 40.730 42.059 0.172 0.000 0.899 25 L HN 0.250 nan 8.230 nan 0.000 0.433 26 P HA -0.106 nan 4.420 nan 0.000 0.217 26 P C 1.790 179.101 177.300 0.019 0.000 1.150 26 P CA 1.246 64.374 63.100 0.047 0.000 0.832 26 P CB 0.140 31.872 31.700 0.055 0.000 0.787 27 S N -0.895 114.813 115.700 0.013 0.000 2.368 27 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 27 S C 1.950 176.536 174.600 -0.025 0.000 1.030 27 S CA 1.133 59.328 58.200 -0.008 0.000 0.999 27 S CB -1.108 62.088 63.200 -0.007 0.000 0.844 27 S HN -0.039 nan 8.310 nan 0.000 0.459 28 V N 1.847 121.750 119.914 -0.017 0.000 2.427 28 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 28 V C 2.572 178.637 176.094 -0.049 0.000 1.051 28 V CA 1.587 63.865 62.300 -0.037 0.000 1.048 28 V CB -1.113 30.701 31.823 -0.016 0.000 0.666 28 V HN 0.529 nan 8.190 nan 0.000 0.456 29 A N -0.386 122.423 122.820 -0.020 0.000 1.930 29 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 29 A C 2.221 179.781 177.584 -0.039 0.000 1.175 29 A CA 1.569 53.596 52.037 -0.018 0.000 0.627 29 A CB -0.432 18.574 19.000 0.009 0.000 0.815 29 A HN 0.489 nan 8.150 nan 0.000 0.443 30 L N -0.980 120.219 121.223 -0.040 0.000 2.027 30 L HA -0.220 4.120 4.340 -0.000 0.000 0.206 30 L C 2.671 179.485 176.870 -0.094 0.000 1.074 30 L CA 1.280 56.089 54.840 -0.052 0.000 0.745 30 L CB -0.564 41.471 42.059 -0.039 0.000 0.898 30 L HN 0.467 nan 8.230 nan 0.000 0.433 31 C N -0.799 118.435 119.300 -0.111 0.000 2.422 31 C HA -0.141 4.319 4.460 -0.000 0.000 0.279 31 C C 2.863 177.703 174.990 -0.250 0.000 1.305 31 C CA 1.276 60.197 59.018 -0.163 0.000 1.757 31 C CB -0.901 26.753 27.740 -0.144 0.000 1.962 31 C HN 0.528 nan 8.230 nan 0.000 0.499 32 T N 0.846 115.254 114.554 -0.243 0.000 2.904 32 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 32 T C 1.809 176.346 174.700 -0.272 0.000 1.059 32 T CA 0.706 62.583 62.100 -0.371 0.000 1.137 32 T CB -0.183 68.551 68.868 -0.223 0.000 0.879 32 T HN 0.366 nan 8.240 nan 0.000 0.467 33 L N 2.142 123.288 121.223 -0.128 0.000 1.988 33 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 33 L C 2.281 179.104 176.870 -0.079 0.000 1.071 33 L CA 1.754 56.568 54.840 -0.043 0.000 0.744 33 L CB -1.202 40.838 42.059 -0.032 0.000 0.893 33 L HN 0.322 nan 8.230 nan 0.000 0.433 34 N N -0.676 117.926 118.700 -0.162 0.000 2.061 34 N HA -0.211 4.529 4.740 -0.000 0.000 0.193 34 N C 1.684 177.003 175.510 -0.319 0.000 1.030 34 N CA 2.086 54.962 53.050 -0.289 0.000 0.856 34 N CB 0.178 38.483 38.487 -0.303 0.000 1.023 34 N HN 0.317 nan 8.380 nan 0.000 0.424 35 S N -0.236 115.293 115.700 -0.286 0.000 2.356 35 S HA -0.084 4.386 4.470 -0.000 0.000 0.223 35 S C 0.629 175.297 174.600 0.113 0.000 1.032 35 S CA 0.835 58.888 58.200 -0.244 0.000 1.005 35 S CB -0.362 62.483 63.200 -0.592 0.000 0.867 35 S HN 0.480 nan 8.310 nan 0.000 0.449 36 W N 1.422 122.704 121.300 -0.030 0.000 2.666 36 W HA 0.457 5.117 4.660 0.000 0.000 0.445 36 W C 0.668 177.188 176.519 0.002 0.000 0.693 36 W CA -0.621 56.719 57.345 -0.008 0.000 2.192 36 W CB 0.066 29.521 29.460 -0.010 0.000 1.086 36 W HN 0.248 nan 8.180 nan 0.000 0.747 37 L N -1.366 120.012 121.223 0.259 0.000 1.906 37 L HA 0.106 4.446 4.340 -0.000 0.000 0.169 37 L C 1.605 178.653 176.870 0.298 0.000 1.261 37 L CA 0.602 55.569 54.840 0.210 0.000 1.110 37 L CB -0.195 41.953 42.059 0.148 0.000 2.318 37 L HN -0.099 nan 8.230 nan 0.000 0.489 38 H N 0.374 119.501 119.070 0.094 0.000 2.563 38 H HA 0.235 4.791 4.556 -0.000 0.000 0.272 38 H C 1.680 177.067 175.328 0.099 0.000 1.005 38 H CA 0.409 56.502 56.048 0.076 0.000 1.171 38 H CB -0.680 29.114 29.762 0.055 0.000 1.351 38 H HN 0.465 nan 8.280 nan 0.000 0.602 39 S N -0.333 115.523 115.700 0.260 0.000 2.116 39 S HA 0.182 4.652 4.470 -0.000 0.000 0.173 39 S C 1.034 175.711 174.600 0.129 0.000 1.419 39 S CA -0.026 58.305 58.200 0.218 0.000 2.163 39 S CB -0.736 62.610 63.200 0.243 0.000 0.340 39 S HN 0.609 nan 8.310 nan 0.000 0.358 40 G N 1.042 109.872 108.800 0.051 0.000 3.276 40 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.679 40 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.679 40 G C -0.666 174.285 174.900 0.085 0.000 0.911 40 G CA -0.198 44.889 45.100 -0.021 0.000 0.797 40 G HN 0.918 nan 8.290 nan 0.000 0.503 41 H N 2.384 121.464 119.070 0.017 0.000 3.226 41 H HA 0.129 4.685 4.556 -0.000 0.000 0.260 41 H C 1.615 176.951 175.328 0.013 0.000 0.967 41 H CA 0.414 56.470 56.048 0.013 0.000 1.435 41 H CB 0.278 30.039 29.762 -0.002 0.000 1.533 41 H HN 0.504 nan 8.280 nan 0.000 0.525 42 R N 2.304 122.888 120.500 0.140 0.000 2.438 42 R HA 0.029 4.369 4.340 -0.000 0.000 0.287 42 R C 0.734 177.069 176.300 0.059 0.000 1.077 42 R CA -0.456 55.692 56.100 0.081 0.000 1.034 42 R CB 1.021 31.362 30.300 0.068 0.000 0.993 42 R HN 0.608 nan 8.270 nan 0.000 0.459 43 E N 4.721 124.946 120.200 0.041 0.000 2.493 43 E HA -0.099 4.251 4.350 -0.000 0.000 0.255 43 E C -0.212 176.395 176.600 0.012 0.000 0.999 43 E CA 0.062 56.472 56.400 0.017 0.000 0.934 43 E CB 0.459 30.166 29.700 0.012 0.000 0.940 43 E HN 0.422 nan 8.360 nan 0.000 0.473 44 R N 5.231 125.719 120.500 -0.021 0.000 2.585 44 R HA 0.179 4.519 4.340 -0.000 0.000 0.275 44 R C -2.012 174.307 176.300 0.032 0.000 1.018 44 R CA -1.039 55.057 56.100 -0.006 0.000 1.072 44 R CB -0.183 30.041 30.300 -0.126 0.000 0.953 44 R HN 0.212 nan 8.270 nan 0.000 0.419 45 P HA 0.075 nan 4.420 nan 0.000 0.274 45 P C -0.521 176.906 177.300 0.211 0.000 1.237 45 P CA -0.401 62.782 63.100 0.137 0.000 0.793 45 P CB 0.779 32.564 31.700 0.141 0.000 0.977 46 A N 2.429 125.347 122.820 0.164 0.000 2.520 46 A HA 0.118 4.438 4.320 -0.000 0.000 0.235 46 A C -0.063 177.685 177.584 0.275 0.000 1.065 46 A CA -0.182 51.975 52.037 0.201 0.000 0.764 46 A CB -0.671 18.397 19.000 0.114 0.000 1.002 46 A HN 0.584 nan 8.150 nan 0.000 0.502 47 F N 2.307 122.373 119.950 0.194 0.000 2.427 47 F HA 0.606 5.133 4.527 0.000 0.000 0.352 47 F C -0.205 175.567 175.800 -0.046 0.000 1.100 47 F CA -0.347 57.691 58.000 0.063 0.000 1.191 47 F CB 0.444 39.443 39.000 -0.001 0.000 1.128 47 F HN 0.392 nan 8.300 nan 0.000 0.533 48 I N 7.717 127.706 120.570 -0.969 0.000 2.478 48 I HA 0.261 4.431 4.170 -0.000 0.000 0.287 48 I C -2.240 173.032 176.117 -1.410 0.000 1.042 48 I CA -2.067 58.650 61.300 -0.972 0.000 1.067 48 I CB 2.121 39.596 38.000 -0.876 0.000 1.233 48 I HN 0.451 nan 8.210 nan 0.000 0.431 49 P HA 0.051 nan 4.420 nan 0.000 0.237 49 P C -0.813 176.124 177.300 -0.605 0.000 1.701 49 P CA -0.065 62.603 63.100 -0.719 0.000 0.955 49 P CB -0.664 30.873 31.700 -0.272 0.000 1.937 50 Y N 0.595 120.603 120.300 -0.486 0.000 2.712 50 Y HA -0.077 4.473 4.550 0.000 0.000 0.333 50 Y C 2.207 177.879 175.900 -0.380 0.000 1.225 50 Y CA 0.586 58.477 58.100 -0.348 0.000 1.499 50 Y CB 0.116 38.356 38.460 -0.367 0.000 1.288 50 Y HN 0.354 nan 8.280 nan 0.000 0.575 51 H N 1.944 121.119 119.070 0.175 0.000 2.547 51 H HA -0.079 4.477 4.556 -0.000 0.000 0.272 51 H C 1.474 176.873 175.328 0.118 0.000 0.989 51 H CA 1.386 57.502 56.048 0.113 0.000 1.214 51 H CB 0.178 30.007 29.762 0.111 0.000 1.389 51 H HN 0.773 nan 8.280 nan 0.000 0.577 52 H N -0.971 118.178 119.070 0.131 0.000 2.526 52 H HA 0.263 4.819 4.556 0.000 0.000 0.274 52 H C 0.416 175.769 175.328 0.043 0.000 0.999 52 H CA -0.051 56.037 56.048 0.066 0.000 1.157 52 H CB 0.059 29.834 29.762 0.021 0.000 1.407 52 H HN 0.138 nan 8.280 nan 0.000 0.568 53 L N 0.032 121.101 121.223 -0.257 0.000 2.257 53 L HA 0.413 4.753 4.340 -0.000 0.000 0.257 53 L C 0.373 177.213 176.870 -0.051 0.000 1.033 53 L CA -1.598 53.136 54.840 -0.176 0.000 0.835 53 L CB 1.365 43.264 42.059 -0.267 0.000 1.398 53 L HN -0.088 nan 8.230 nan 0.000 0.429 54 R N 0.657 121.162 120.500 0.007 0.000 3.405 54 R HA -0.143 4.197 4.340 -0.000 0.000 0.258 54 R C -0.529 175.796 176.300 0.041 0.000 1.030 54 R CA 0.294 56.425 56.100 0.051 0.000 0.691 54 R CB -1.959 28.375 30.300 0.058 0.000 1.093 54 R HN 0.292 nan 8.270 nan 0.000 0.448 55 I N 0.999 121.595 120.570 0.043 0.000 2.710 55 I HA -0.041 4.129 4.170 -0.000 0.000 0.286 55 I C 0.833 176.931 176.117 -0.031 0.000 1.181 55 I CA 0.761 62.072 61.300 0.019 0.000 1.430 55 I CB 0.409 38.428 38.000 0.030 0.000 1.367 55 I HN 0.167 nan 8.210 nan 0.000 0.577 56 R N 4.611 125.071 120.500 -0.067 0.000 2.721 56 R HA 0.190 4.530 4.340 -0.000 0.000 0.272 56 R C 0.599 176.820 176.300 -0.130 0.000 1.721 56 R CA -0.204 55.804 56.100 -0.152 0.000 1.325 56 R CB 1.020 31.245 30.300 -0.126 0.000 1.271 56 R HN 0.739 nan 8.270 nan 0.000 0.556 57 T N -2.268 112.196 114.554 -0.149 0.000 3.014 57 T HA 0.212 4.562 4.350 -0.000 0.000 0.250 57 T C 0.586 175.205 174.700 -0.135 0.000 1.060 57 T CA 0.163 62.198 62.100 -0.108 0.000 1.040 57 T CB 0.913 69.736 68.868 -0.076 0.000 0.971 57 T HN 0.307 nan 8.240 nan 0.000 0.497 58 K N 1.639 121.912 120.400 -0.212 0.000 2.569 58 K HA 0.427 4.747 4.320 -0.000 0.000 0.259 58 K C -3.162 173.222 176.600 -0.360 0.000 0.932 58 K CA -1.523 54.632 56.287 -0.220 0.000 0.833 58 K CB 1.838 34.233 32.500 -0.175 0.000 1.340 58 K HN -0.111 nan 8.250 nan 0.000 0.429 59 P HA 0.101 nan 4.420 nan 0.000 0.271 59 P C -0.576 176.446 177.300 -0.464 0.000 1.218 59 P CA -0.016 62.856 63.100 -0.379 0.000 0.780 59 P CB 0.269 31.844 31.700 -0.208 0.000 0.901 60 F N 0.156 119.837 119.950 -0.449 0.000 2.553 60 F HA -0.019 4.508 4.527 -0.000 0.000 0.356 60 F C 1.854 177.230 175.800 -0.705 0.000 1.142 60 F CA 0.291 57.773 58.000 -0.863 0.000 1.322 60 F CB 0.061 38.114 39.000 -1.579 0.000 1.126 60 F HN 0.233 nan 8.300 nan 0.000 0.599 61 S N 1.657 117.146 115.700 -0.352 0.000 2.851 61 S HA 0.034 4.504 4.470 -0.000 0.000 0.227 61 S C -0.863 173.858 174.600 0.203 0.000 0.958 61 S CA -0.214 57.985 58.200 -0.001 0.000 0.990 61 S CB -0.960 62.334 63.200 0.155 0.000 0.790 61 S HN 0.575 nan 8.310 nan 0.000 0.509 62 W N -1.838 119.548 121.300 0.143 0.000 3.075 62 W HA 0.709 5.370 4.660 -0.000 0.000 0.334 62 W C 0.493 177.036 176.519 0.041 0.000 1.243 62 W CA -0.608 56.780 57.345 0.070 0.000 1.170 62 W CB -0.107 29.380 29.460 0.045 0.000 1.452 62 W HN 0.150 nan 8.180 nan 0.000 0.572 63 G N 1.921 110.870 108.800 0.249 0.000 2.634 63 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.309 63 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.309 63 G C 0.457 175.377 174.900 0.034 0.000 1.265 63 G CA 1.555 46.718 45.100 0.105 0.000 0.998 63 G HN 1.341 nan 8.290 nan 0.000 0.551 64 D N 1.162 121.574 120.400 0.019 0.000 2.325 64 D HA 0.382 5.022 4.640 -0.000 0.000 0.225 64 D C 1.762 178.076 176.300 0.023 0.000 1.096 64 D CA 1.023 55.037 54.000 0.024 0.000 0.844 64 D CB -0.384 40.439 40.800 0.038 0.000 0.925 64 D HN 2.142 nan 8.370 nan 0.000 0.513 65 G N 0.944 109.738 108.800 -0.011 0.000 2.189 65 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.267 65 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.267 65 G C 0.939 175.864 174.900 0.041 0.000 0.975 65 G CA 0.507 45.570 45.100 -0.062 0.000 0.644 65 G HN 0.527 nan 8.290 nan 0.000 0.537 66 N N -0.427 118.361 118.700 0.147 0.000 2.171 66 N HA 0.192 4.932 4.740 -0.000 0.000 0.212 66 N C 0.078 175.641 175.510 0.090 0.000 1.184 66 N CA 0.018 53.142 53.050 0.123 0.000 0.888 66 N CB 0.391 38.883 38.487 0.009 0.000 1.038 66 N HN 0.522 nan 8.380 nan 0.000 0.517 67 H N -0.539 118.568 119.070 0.061 0.000 2.459 67 H HA 0.298 4.854 4.556 -0.000 0.000 0.332 67 H C 0.211 175.486 175.328 -0.087 0.000 1.094 67 H CA -0.631 55.370 56.048 -0.077 0.000 1.224 67 H CB 1.252 30.900 29.762 -0.190 0.000 1.449 67 H HN 0.031 nan 8.280 nan 0.000 0.484 68 T N -0.411 114.132 114.554 -0.019 0.000 2.856 68 T HA -0.051 4.299 4.350 -0.000 0.000 0.306 68 T C 1.429 176.166 174.700 0.061 0.000 1.062 68 T CA -0.406 61.578 62.100 -0.195 0.000 1.083 68 T CB 0.446 69.323 68.868 0.014 0.000 0.984 68 T HN 0.523 nan 8.240 nan 0.000 0.542 69 F N 0.717 120.531 119.950 -0.227 0.000 2.091 69 F HA 0.024 4.551 4.527 0.000 0.000 0.299 69 F C 1.251 176.647 175.800 -0.673 0.000 1.103 69 F CA 1.437 58.968 58.000 -0.781 0.000 1.228 69 F CB -0.126 38.153 39.000 -1.201 0.000 0.984 69 F HN 0.599 nan 8.300 nan 0.000 0.477 70 F N -1.167 118.814 119.950 0.051 0.000 2.942 70 F HA 0.169 4.696 4.527 -0.000 0.000 0.324 70 F C 0.078 175.909 175.800 0.052 0.000 1.265 70 F CA -0.795 57.216 58.000 0.018 0.000 1.255 70 F CB -0.693 38.347 39.000 0.067 0.000 1.048 70 F HN -0.174 nan 8.300 nan 0.000 0.512 71 H N 1.750 120.879 119.070 0.098 0.000 3.034 71 H HA 0.011 4.567 4.556 -0.000 0.000 0.324 71 H C -0.013 175.382 175.328 0.111 0.000 1.015 71 H CA 0.486 56.603 56.048 0.116 0.000 1.429 71 H CB 0.436 30.292 29.762 0.156 0.000 1.429 71 H HN 0.191 nan 8.280 nan 0.000 0.585 72 N N 6.072 124.523 118.700 -0.416 0.000 2.518 72 N HA 0.196 4.936 4.740 -0.000 0.000 0.254 72 N C -2.191 173.067 175.510 -0.420 0.000 0.979 72 N CA -2.445 50.445 53.050 -0.267 0.000 0.930 72 N CB 1.588 39.998 38.487 -0.129 0.000 1.152 72 N HN 0.412 nan 8.380 nan 0.000 0.505 73 P HA -0.153 nan 4.420 nan 0.000 0.216 73 P C 1.355 178.672 177.300 0.028 0.000 1.154 73 P CA 1.011 64.114 63.100 0.006 0.000 0.865 73 P CB 0.380 32.144 31.700 0.108 0.000 0.789 74 R N 0.021 120.505 120.500 -0.028 0.000 2.096 74 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 74 R C 1.606 177.900 176.300 -0.009 0.000 1.127 74 R CA 2.044 58.116 56.100 -0.047 0.000 0.968 74 R CB -0.572 29.664 30.300 -0.106 0.000 0.861 74 R HN 0.229 nan 8.270 nan 0.000 0.440 75 V N -3.321 116.609 119.914 0.025 0.000 3.502 75 V HA 0.311 4.431 4.120 -0.000 0.000 0.288 75 V C -0.307 175.907 176.094 0.199 0.000 1.461 75 V CA -0.440 61.944 62.300 0.140 0.000 1.029 75 V CB 0.357 32.205 31.823 0.041 0.000 0.843 75 V HN -0.024 nan 8.190 nan 0.000 0.438 76 N N 3.782 122.506 118.700 0.039 0.000 2.546 76 N HA 0.467 5.207 4.740 -0.000 0.000 0.238 76 N C -2.937 172.571 175.510 -0.003 0.000 0.984 76 N CA -1.188 51.849 53.050 -0.022 0.000 0.935 76 N CB 1.714 40.118 38.487 -0.138 0.000 1.122 76 N HN 0.378 nan 8.380 nan 0.000 0.510 77 P HA 0.226 nan 4.420 nan 0.000 0.276 77 P C 0.131 177.348 177.300 -0.139 0.000 1.244 77 P CA -0.374 62.487 63.100 -0.398 0.000 0.801 77 P CB 1.558 32.744 31.700 -0.857 0.000 1.006 78 L N 2.659 123.758 121.223 -0.206 0.000 2.469 78 L HA 0.230 4.570 4.340 -0.000 0.000 0.253 78 L C -1.115 175.679 176.870 -0.126 0.000 1.143 78 L CA -2.034 52.704 54.840 -0.169 0.000 0.804 78 L CB 0.019 41.936 42.059 -0.238 0.000 1.214 78 L HN 0.198 nan 8.230 nan 0.000 0.476 79 P HA -0.129 nan 4.420 nan 0.000 0.221 79 P C 0.998 178.326 177.300 0.046 0.000 1.145 79 P CA 1.147 64.269 63.100 0.036 0.000 0.795 79 P CB 0.045 31.748 31.700 0.005 0.000 0.775 80 T N -5.426 109.054 114.554 -0.124 0.000 3.086 80 T HA 0.512 4.862 4.350 -0.000 0.000 0.250 80 T C 0.851 175.244 174.700 -0.512 0.000 1.074 80 T CA 0.117 62.111 62.100 -0.176 0.000 0.988 80 T CB -0.082 68.716 68.868 -0.117 0.000 0.988 80 T HN 0.256 nan 8.240 nan 0.000 0.530 81 G N 0.338 108.522 108.800 -1.026 0.000 2.371 81 G HA2 0.105 4.065 3.960 -0.000 0.000 0.663 81 G HA3 0.105 4.065 3.960 -0.000 0.000 0.663 81 G C -1.145 173.298 174.900 -0.763 0.000 1.311 81 G CA -1.219 42.941 45.100 -1.566 0.000 0.985 81 G HN 0.229 nan 8.290 nan 0.000 0.566 82 Y N 1.269 121.298 120.300 -0.452 0.000 2.511 82 Y HA 0.345 4.895 4.550 0.000 0.000 0.347 82 Y C 1.670 177.504 175.900 -0.111 0.000 1.257 82 Y CA 0.751 58.747 58.100 -0.174 0.000 1.469 82 Y CB 0.428 38.835 38.460 -0.088 0.000 1.353 82 Y HN 0.540 nan 8.280 nan 0.000 0.617 83 E N 1.355 121.652 120.200 0.163 0.000 2.314 83 E HA 0.184 4.534 4.350 -0.000 0.000 0.262 83 E C -0.349 176.305 176.600 0.089 0.000 1.093 83 E CA -1.020 55.446 56.400 0.110 0.000 0.908 83 E CB 0.748 30.548 29.700 0.167 0.000 1.091 83 E HN 0.383 nan 8.360 nan 0.000 0.425 84 K N 0.000 120.436 120.400 0.060 0.000 2.780 84 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 84 K CA 0.000 56.310 56.287 0.039 0.000 0.838 84 K CB 0.000 32.517 32.500 0.029 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543